47161 lines
3.2 MiB
47161 lines
3.2 MiB
Entering Gaussian System, Link 0=g09
|
|
Input=Si2H6.inp
|
|
Output=Si2H6.out
|
|
Initial command:
|
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42179/Gau-64808.inp" -scrdir="/mnt/beegfs/tmpdir/42179/"
|
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 64809.
|
|
|
|
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
|
Gaussian, Inc. All Rights Reserved.
|
|
|
|
This is part of the Gaussian(R) 09 program. It is based on
|
|
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
|
|
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
|
|
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
|
|
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
|
|
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
|
|
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
|
|
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
|
|
University), and the Gaussian 82(TM) system (copyright 1983,
|
|
Carnegie Mellon University). Gaussian is a federally registered
|
|
trademark of Gaussian, Inc.
|
|
|
|
This software contains proprietary and confidential information,
|
|
including trade secrets, belonging to Gaussian, Inc.
|
|
|
|
This software is provided under written license and may be
|
|
used, copied, transmitted, or stored only in accord with that
|
|
written license.
|
|
|
|
The following legend is applicable only to US Government
|
|
contracts under FAR:
|
|
|
|
RESTRICTED RIGHTS LEGEND
|
|
|
|
Use, reproduction and disclosure by the US Government is
|
|
subject to restrictions as set forth in subparagraphs (a)
|
|
and (c) of the Commercial Computer Software - Restricted
|
|
Rights clause in FAR 52.227-19.
|
|
|
|
Gaussian, Inc.
|
|
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
|
|
|
|
|
|
---------------------------------------------------------------
|
|
Warning -- This program may not be used in any manner that
|
|
competes with the business of Gaussian, Inc. or will provide
|
|
assistance to any competitor of Gaussian, Inc. The licensee
|
|
of this program is prohibited from giving any competitor of
|
|
Gaussian, Inc. access to this program. By using this program,
|
|
the user acknowledges that Gaussian, Inc. is engaged in the
|
|
business of creating and licensing software in the field of
|
|
computational chemistry and represents and warrants to the
|
|
licensee that it is not a competitor of Gaussian, Inc. and that
|
|
it will not use this program in any manner prohibited above.
|
|
---------------------------------------------------------------
|
|
|
|
|
|
Cite this work as:
|
|
Gaussian 09, Revision D.01,
|
|
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
|
|
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
|
|
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
|
|
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
|
|
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
|
|
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
|
|
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
|
|
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
|
|
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
|
|
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
|
|
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
|
|
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
|
|
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
|
|
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
|
|
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
|
|
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
|
|
|
|
******************************************
|
|
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
|
1-Apr-2019
|
|
******************************************
|
|
-------------------------------------------------------------
|
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
|
|
-------------------------------------------------------------
|
|
1/38=1/1;
|
|
2/12=2,17=6,18=5,40=1/2;
|
|
3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
|
4//1;
|
|
5/5=2,38=5/2;
|
|
8/5=-1,6=4,9=120000,10=3/1,4;
|
|
9/5=7,14=2/13;
|
|
6/7=3/1;
|
|
99/5=1,9=1/99;
|
|
Leave Link 1 at Mon Apr 1 19:32:04 2019, MaxMem= 0 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
|
--
|
|
G2
|
|
--
|
|
Symbolic Z-matrix:
|
|
Charge = 0 Multiplicity = 1
|
|
Si
|
|
Si 1 R
|
|
H 1 SIH 2 SICC
|
|
H 1 SIH 2 SICC 3 120. 0
|
|
H 1 SIH 2 SICC 3 -120. 0
|
|
H 2 SIH 1 SICC 3 180. 0
|
|
H 2 SIH 1 SICC 6 120. 0
|
|
H 2 SIH 1 SICC 6 -120. 0
|
|
Variables:
|
|
SICC 110.49912
|
|
SIH 1.48549
|
|
R 2.35422
|
|
|
|
NAtoms= 8 NQM= 8 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 7 8
|
|
IAtWgt= 28 28 1 1 1 1 1 1
|
|
AtmWgt= 27.9769284 27.9769284 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250
|
|
NucSpn= 0 0 1 1 1 1 1 1
|
|
AtZEff= 0.0000000 0.0000000 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 0.0000000 0.0000000
|
|
NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460
|
|
AtZNuc= 14.0000000 14.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
|
|
Leave Link 101 at Mon Apr 1 19:32:04 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
|
Input orientation:
|
|
---------------------------------------------------------------------
|
|
Center Atomic Atomic Coordinates (Angstroms)
|
|
Number Number Type X Y Z
|
|
---------------------------------------------------------------------
|
|
1 14 0 0.000000 0.000000 0.000000
|
|
2 14 0 0.000000 0.000000 2.354217
|
|
3 1 0 1.391424 0.000000 -0.520208
|
|
4 1 0 -0.695712 -1.205009 -0.520208
|
|
5 1 0 -0.695712 1.205009 -0.520208
|
|
6 1 0 -1.391424 0.000000 2.874425
|
|
7 1 0 0.695712 -1.205009 2.874425
|
|
8 1 0 0.695712 1.205009 2.874425
|
|
---------------------------------------------------------------------
|
|
Distance matrix (angstroms):
|
|
1 2 3 4 5
|
|
1 Si 0.000000
|
|
2 Si 2.354217 0.000000
|
|
3 H 1.485489 3.193491 0.000000
|
|
4 H 1.485489 3.193491 2.410017 0.000000
|
|
5 H 1.485489 3.193491 2.410017 2.410017 0.000000
|
|
6 H 3.193491 1.485489 4.389508 3.668732 3.668732
|
|
7 H 3.193491 1.485489 3.668732 3.668732 4.389508
|
|
8 H 3.193491 1.485489 3.668732 4.389508 3.668732
|
|
6 7 8
|
|
6 H 0.000000
|
|
7 H 2.410017 0.000000
|
|
8 H 2.410017 2.410017 0.000000
|
|
Stoichiometry H6Si2
|
|
Framework group D3D[C3(Si.Si),3SGD(H2)]
|
|
Deg. of freedom 3
|
|
Full point group D3D NOp 12
|
|
Largest Abelian subgroup C2H NOp 4
|
|
Largest concise Abelian subgroup C2H NOp 4
|
|
Standard orientation:
|
|
---------------------------------------------------------------------
|
|
Center Atomic Atomic Coordinates (Angstroms)
|
|
Number Number Type X Y Z
|
|
---------------------------------------------------------------------
|
|
1 14 0 0.000000 0.000000 1.177109
|
|
2 14 0 0.000000 0.000000 -1.177109
|
|
3 1 0 0.000000 1.391424 1.697317
|
|
4 1 0 -1.205009 -0.695712 1.697317
|
|
5 1 0 1.205009 -0.695712 1.697317
|
|
6 1 0 0.000000 -1.391424 -1.697317
|
|
7 1 0 -1.205009 0.695712 -1.697317
|
|
8 1 0 1.205009 0.695712 -1.697317
|
|
---------------------------------------------------------------------
|
|
Rotational constants (GHZ): 43.1679761 5.0135307 5.0135307
|
|
Leave Link 202 at Mon Apr 1 19:32:04 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: 30 primitive shells out of 206 were deleted.
|
|
AO basis set (Overlap normalization):
|
|
Atom Si1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 2.224413109432
|
|
0.5130000000D+06 0.2607781083D-04
|
|
0.7682000000D+05 0.2028157922D-03
|
|
0.1747000000D+05 0.1066649530D-02
|
|
0.4935000000D+04 0.4503842253D-02
|
|
0.1602000000D+04 0.1622782614D-01
|
|
0.5741000000D+03 0.5086354442D-01
|
|
0.2215000000D+03 0.1350620363D+00
|
|
0.9054000000D+02 0.2810096407D+00
|
|
0.3874000000D+02 0.3846002751D+00
|
|
0.1695000000D+02 0.2447731501D+00
|
|
0.6452000000D+01 0.3581541130D-01
|
|
Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 2.224413109432
|
|
0.1602000000D+04 -0.9818514227D-04
|
|
0.5741000000D+03 -0.8033937896D-03
|
|
0.2215000000D+03 -0.6276246020D-02
|
|
0.9054000000D+02 -0.3168321153D-01
|
|
0.3874000000D+02 -0.1184442739D+00
|
|
0.1695000000D+02 -0.1631947300D+00
|
|
0.6452000000D+01 0.3276933289D+00
|
|
0.2874000000D+01 0.8386096255D+00
|
|
Atom Si1 Shell 3 S 7 bf 3 - 3 0.000000000000 0.000000000000 2.224413109432
|
|
0.5741000000D+03 -0.4194107713D-04
|
|
0.9054000000D+02 -0.4594478384D-03
|
|
0.3874000000D+02 0.1309605478D-02
|
|
0.1695000000D+02 0.2647771767D-02
|
|
0.6452000000D+01 -0.1120602294D-01
|
|
0.2874000000D+01 -0.2477791054D+00
|
|
0.1250000000D+01 -0.7681163209D+00
|
|
Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.224413109432
|
|
0.3599000000D+00 0.1000000000D+01
|
|
Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 2.224413109432
|
|
0.1699000000D+00 0.1000000000D+01
|
|
Atom Si1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 2.224413109432
|
|
0.7066000000D-01 0.1000000000D+01
|
|
Atom Si1 Shell 7 P 7 bf 7 - 9 0.000000000000 0.000000000000 2.224413109432
|
|
0.1122000000D+04 0.4310266760D-03
|
|
0.2660000000D+03 0.3578968253D-02
|
|
0.8592000000D+02 0.1938729574D-01
|
|
0.3233000000D+02 0.7083458531D-01
|
|
0.1337000000D+02 0.2021530634D+00
|
|
0.5800000000D+01 0.3509189081D+00
|
|
0.2559000000D+01 0.5103514540D+00
|
|
Atom Si1 Shell 8 P 7 bf 10 - 12 0.000000000000 0.000000000000 2.224413109432
|
|
0.1122000000D+04 -0.7629940014D-04
|
|
0.8592000000D+02 -0.5735085171D-02
|
|
0.3233000000D+02 -0.1882148056D-01
|
|
0.1337000000D+02 -0.1709703682D+00
|
|
0.5800000000D+01 -0.2560529823D+00
|
|
0.2559000000D+01 -0.1095575212D+01
|
|
0.1124000000D+01 0.1337170357D+01
|
|
Atom Si1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 2.224413109432
|
|
0.3988000000D+00 0.1000000000D+01
|
|
Atom Si1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 2.224413109432
|
|
0.1533000000D+00 0.1000000000D+01
|
|
Atom Si1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 2.224413109432
|
|
0.5728000000D-01 0.1000000000D+01
|
|
Atom Si1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 2.224413109432
|
|
0.1200000000D+00 0.1000000000D+01
|
|
Atom Si1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 2.224413109432
|
|
0.3020000000D+00 0.1000000000D+01
|
|
Atom Si1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 2.224413109432
|
|
0.7600000000D+00 0.1000000000D+01
|
|
Atom Si1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 2.224413109432
|
|
0.2120000000D+00 0.1000000000D+01
|
|
Atom Si1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 2.224413109432
|
|
0.5410000000D+00 0.1000000000D+01
|
|
Atom Si1 Shell 17 G 1 bf 51 - 59 0.000000000000 0.000000000000 2.224413109432
|
|
0.4610000000D+00 0.1000000000D+01
|
|
Atom Si2 Shell 18 S 11 bf 60 - 60 0.000000000000 0.000000000000 -2.224413109432
|
|
0.5130000000D+06 0.2607781083D-04
|
|
0.7682000000D+05 0.2028157922D-03
|
|
0.1747000000D+05 0.1066649530D-02
|
|
0.4935000000D+04 0.4503842253D-02
|
|
0.1602000000D+04 0.1622782614D-01
|
|
0.5741000000D+03 0.5086354442D-01
|
|
0.2215000000D+03 0.1350620363D+00
|
|
0.9054000000D+02 0.2810096407D+00
|
|
0.3874000000D+02 0.3846002751D+00
|
|
0.1695000000D+02 0.2447731501D+00
|
|
0.6452000000D+01 0.3581541130D-01
|
|
Atom Si2 Shell 19 S 8 bf 61 - 61 0.000000000000 0.000000000000 -2.224413109432
|
|
0.1602000000D+04 -0.9818514227D-04
|
|
0.5741000000D+03 -0.8033937896D-03
|
|
0.2215000000D+03 -0.6276246020D-02
|
|
0.9054000000D+02 -0.3168321153D-01
|
|
0.3874000000D+02 -0.1184442739D+00
|
|
0.1695000000D+02 -0.1631947300D+00
|
|
0.6452000000D+01 0.3276933289D+00
|
|
0.2874000000D+01 0.8386096255D+00
|
|
Atom Si2 Shell 20 S 7 bf 62 - 62 0.000000000000 0.000000000000 -2.224413109432
|
|
0.5741000000D+03 -0.4194107713D-04
|
|
0.9054000000D+02 -0.4594478384D-03
|
|
0.3874000000D+02 0.1309605478D-02
|
|
0.1695000000D+02 0.2647771767D-02
|
|
0.6452000000D+01 -0.1120602294D-01
|
|
0.2874000000D+01 -0.2477791054D+00
|
|
0.1250000000D+01 -0.7681163209D+00
|
|
Atom Si2 Shell 21 S 1 bf 63 - 63 0.000000000000 0.000000000000 -2.224413109432
|
|
0.3599000000D+00 0.1000000000D+01
|
|
Atom Si2 Shell 22 S 1 bf 64 - 64 0.000000000000 0.000000000000 -2.224413109432
|
|
0.1699000000D+00 0.1000000000D+01
|
|
Atom Si2 Shell 23 S 1 bf 65 - 65 0.000000000000 0.000000000000 -2.224413109432
|
|
0.7066000000D-01 0.1000000000D+01
|
|
Atom Si2 Shell 24 P 7 bf 66 - 68 0.000000000000 0.000000000000 -2.224413109432
|
|
0.1122000000D+04 0.4310266760D-03
|
|
0.2660000000D+03 0.3578968253D-02
|
|
0.8592000000D+02 0.1938729574D-01
|
|
0.3233000000D+02 0.7083458531D-01
|
|
0.1337000000D+02 0.2021530634D+00
|
|
0.5800000000D+01 0.3509189081D+00
|
|
0.2559000000D+01 0.5103514540D+00
|
|
Atom Si2 Shell 25 P 7 bf 69 - 71 0.000000000000 0.000000000000 -2.224413109432
|
|
0.1122000000D+04 -0.7629940014D-04
|
|
0.8592000000D+02 -0.5735085171D-02
|
|
0.3233000000D+02 -0.1882148056D-01
|
|
0.1337000000D+02 -0.1709703682D+00
|
|
0.5800000000D+01 -0.2560529823D+00
|
|
0.2559000000D+01 -0.1095575212D+01
|
|
0.1124000000D+01 0.1337170357D+01
|
|
Atom Si2 Shell 26 P 1 bf 72 - 74 0.000000000000 0.000000000000 -2.224413109432
|
|
0.3988000000D+00 0.1000000000D+01
|
|
Atom Si2 Shell 27 P 1 bf 75 - 77 0.000000000000 0.000000000000 -2.224413109432
|
|
0.1533000000D+00 0.1000000000D+01
|
|
Atom Si2 Shell 28 P 1 bf 78 - 80 0.000000000000 0.000000000000 -2.224413109432
|
|
0.5728000000D-01 0.1000000000D+01
|
|
Atom Si2 Shell 29 D 1 bf 81 - 85 0.000000000000 0.000000000000 -2.224413109432
|
|
0.1200000000D+00 0.1000000000D+01
|
|
Atom Si2 Shell 30 D 1 bf 86 - 90 0.000000000000 0.000000000000 -2.224413109432
|
|
0.3020000000D+00 0.1000000000D+01
|
|
Atom Si2 Shell 31 D 1 bf 91 - 95 0.000000000000 0.000000000000 -2.224413109432
|
|
0.7600000000D+00 0.1000000000D+01
|
|
Atom Si2 Shell 32 F 1 bf 96 - 102 0.000000000000 0.000000000000 -2.224413109432
|
|
0.2120000000D+00 0.1000000000D+01
|
|
Atom Si2 Shell 33 F 1 bf 103 - 109 0.000000000000 0.000000000000 -2.224413109432
|
|
0.5410000000D+00 0.1000000000D+01
|
|
Atom Si2 Shell 34 G 1 bf 110 - 118 0.000000000000 0.000000000000 -2.224413109432
|
|
0.4610000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 35 S 3 bf 119 - 119 0.000000000000 2.629410702247 3.207463557531
|
|
0.8264000000D+02 0.2295075779D-01
|
|
0.1241000000D+02 0.1755401181D+00
|
|
0.2824000000D+01 0.8647035510D+00
|
|
Atom H3 Shell 36 S 1 bf 120 - 120 0.000000000000 2.629410702247 3.207463557531
|
|
0.7977000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 37 S 1 bf 121 - 121 0.000000000000 2.629410702247 3.207463557531
|
|
0.2581000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 38 S 1 bf 122 - 122 0.000000000000 2.629410702247 3.207463557531
|
|
0.8989000000D-01 0.1000000000D+01
|
|
Atom H3 Shell 39 P 1 bf 123 - 125 0.000000000000 2.629410702247 3.207463557531
|
|
0.2292000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 40 P 1 bf 126 - 128 0.000000000000 2.629410702247 3.207463557531
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 41 P 1 bf 129 - 131 0.000000000000 2.629410702247 3.207463557531
|
|
0.2920000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 42 D 1 bf 132 - 136 0.000000000000 2.629410702247 3.207463557531
|
|
0.2062000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 43 D 1 bf 137 - 141 0.000000000000 2.629410702247 3.207463557531
|
|
0.6620000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 44 F 1 bf 142 - 148 0.000000000000 2.629410702247 3.207463557531
|
|
0.1397000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 45 S 3 bf 149 - 149 -2.277136465129 -1.314705351124 3.207463557531
|
|
0.8264000000D+02 0.2295075779D-01
|
|
0.1241000000D+02 0.1755401181D+00
|
|
0.2824000000D+01 0.8647035510D+00
|
|
Atom H4 Shell 46 S 1 bf 150 - 150 -2.277136465129 -1.314705351124 3.207463557531
|
|
0.7977000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 47 S 1 bf 151 - 151 -2.277136465129 -1.314705351124 3.207463557531
|
|
0.2581000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 48 S 1 bf 152 - 152 -2.277136465129 -1.314705351124 3.207463557531
|
|
0.8989000000D-01 0.1000000000D+01
|
|
Atom H4 Shell 49 P 1 bf 153 - 155 -2.277136465129 -1.314705351124 3.207463557531
|
|
0.2292000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 50 P 1 bf 156 - 158 -2.277136465129 -1.314705351124 3.207463557531
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 51 P 1 bf 159 - 161 -2.277136465129 -1.314705351124 3.207463557531
|
|
0.2920000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 52 D 1 bf 162 - 166 -2.277136465129 -1.314705351124 3.207463557531
|
|
0.2062000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 53 D 1 bf 167 - 171 -2.277136465129 -1.314705351124 3.207463557531
|
|
0.6620000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 54 F 1 bf 172 - 178 -2.277136465129 -1.314705351124 3.207463557531
|
|
0.1397000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 55 S 3 bf 179 - 179 2.277136465129 -1.314705351124 3.207463557531
|
|
0.8264000000D+02 0.2295075779D-01
|
|
0.1241000000D+02 0.1755401181D+00
|
|
0.2824000000D+01 0.8647035510D+00
|
|
Atom H5 Shell 56 S 1 bf 180 - 180 2.277136465129 -1.314705351124 3.207463557531
|
|
0.7977000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 57 S 1 bf 181 - 181 2.277136465129 -1.314705351124 3.207463557531
|
|
0.2581000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 58 S 1 bf 182 - 182 2.277136465129 -1.314705351124 3.207463557531
|
|
0.8989000000D-01 0.1000000000D+01
|
|
Atom H5 Shell 59 P 1 bf 183 - 185 2.277136465129 -1.314705351124 3.207463557531
|
|
0.2292000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 60 P 1 bf 186 - 188 2.277136465129 -1.314705351124 3.207463557531
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 61 P 1 bf 189 - 191 2.277136465129 -1.314705351124 3.207463557531
|
|
0.2920000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 62 D 1 bf 192 - 196 2.277136465129 -1.314705351124 3.207463557531
|
|
0.2062000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 63 D 1 bf 197 - 201 2.277136465129 -1.314705351124 3.207463557531
|
|
0.6620000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 64 F 1 bf 202 - 208 2.277136465129 -1.314705351124 3.207463557531
|
|
0.1397000000D+01 0.1000000000D+01
|
|
Atom H6 Shell 65 S 3 bf 209 - 209 0.000000000000 -2.629410702247 -3.207463557531
|
|
0.8264000000D+02 0.2295075779D-01
|
|
0.1241000000D+02 0.1755401181D+00
|
|
0.2824000000D+01 0.8647035510D+00
|
|
Atom H6 Shell 66 S 1 bf 210 - 210 0.000000000000 -2.629410702247 -3.207463557531
|
|
0.7977000000D+00 0.1000000000D+01
|
|
Atom H6 Shell 67 S 1 bf 211 - 211 0.000000000000 -2.629410702247 -3.207463557531
|
|
0.2581000000D+00 0.1000000000D+01
|
|
Atom H6 Shell 68 S 1 bf 212 - 212 0.000000000000 -2.629410702247 -3.207463557531
|
|
0.8989000000D-01 0.1000000000D+01
|
|
Atom H6 Shell 69 P 1 bf 213 - 215 0.000000000000 -2.629410702247 -3.207463557531
|
|
0.2292000000D+01 0.1000000000D+01
|
|
Atom H6 Shell 70 P 1 bf 216 - 218 0.000000000000 -2.629410702247 -3.207463557531
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom H6 Shell 71 P 1 bf 219 - 221 0.000000000000 -2.629410702247 -3.207463557531
|
|
0.2920000000D+00 0.1000000000D+01
|
|
Atom H6 Shell 72 D 1 bf 222 - 226 0.000000000000 -2.629410702247 -3.207463557531
|
|
0.2062000000D+01 0.1000000000D+01
|
|
Atom H6 Shell 73 D 1 bf 227 - 231 0.000000000000 -2.629410702247 -3.207463557531
|
|
0.6620000000D+00 0.1000000000D+01
|
|
Atom H6 Shell 74 F 1 bf 232 - 238 0.000000000000 -2.629410702247 -3.207463557531
|
|
0.1397000000D+01 0.1000000000D+01
|
|
Atom H7 Shell 75 S 3 bf 239 - 239 -2.277136465129 1.314705351124 -3.207463557531
|
|
0.8264000000D+02 0.2295075779D-01
|
|
0.1241000000D+02 0.1755401181D+00
|
|
0.2824000000D+01 0.8647035510D+00
|
|
Atom H7 Shell 76 S 1 bf 240 - 240 -2.277136465129 1.314705351124 -3.207463557531
|
|
0.7977000000D+00 0.1000000000D+01
|
|
Atom H7 Shell 77 S 1 bf 241 - 241 -2.277136465129 1.314705351124 -3.207463557531
|
|
0.2581000000D+00 0.1000000000D+01
|
|
Atom H7 Shell 78 S 1 bf 242 - 242 -2.277136465129 1.314705351124 -3.207463557531
|
|
0.8989000000D-01 0.1000000000D+01
|
|
Atom H7 Shell 79 P 1 bf 243 - 245 -2.277136465129 1.314705351124 -3.207463557531
|
|
0.2292000000D+01 0.1000000000D+01
|
|
Atom H7 Shell 80 P 1 bf 246 - 248 -2.277136465129 1.314705351124 -3.207463557531
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom H7 Shell 81 P 1 bf 249 - 251 -2.277136465129 1.314705351124 -3.207463557531
|
|
0.2920000000D+00 0.1000000000D+01
|
|
Atom H7 Shell 82 D 1 bf 252 - 256 -2.277136465129 1.314705351124 -3.207463557531
|
|
0.2062000000D+01 0.1000000000D+01
|
|
Atom H7 Shell 83 D 1 bf 257 - 261 -2.277136465129 1.314705351124 -3.207463557531
|
|
0.6620000000D+00 0.1000000000D+01
|
|
Atom H7 Shell 84 F 1 bf 262 - 268 -2.277136465129 1.314705351124 -3.207463557531
|
|
0.1397000000D+01 0.1000000000D+01
|
|
Atom H8 Shell 85 S 3 bf 269 - 269 2.277136465129 1.314705351124 -3.207463557531
|
|
0.8264000000D+02 0.2295075779D-01
|
|
0.1241000000D+02 0.1755401181D+00
|
|
0.2824000000D+01 0.8647035510D+00
|
|
Atom H8 Shell 86 S 1 bf 270 - 270 2.277136465129 1.314705351124 -3.207463557531
|
|
0.7977000000D+00 0.1000000000D+01
|
|
Atom H8 Shell 87 S 1 bf 271 - 271 2.277136465129 1.314705351124 -3.207463557531
|
|
0.2581000000D+00 0.1000000000D+01
|
|
Atom H8 Shell 88 S 1 bf 272 - 272 2.277136465129 1.314705351124 -3.207463557531
|
|
0.8989000000D-01 0.1000000000D+01
|
|
Atom H8 Shell 89 P 1 bf 273 - 275 2.277136465129 1.314705351124 -3.207463557531
|
|
0.2292000000D+01 0.1000000000D+01
|
|
Atom H8 Shell 90 P 1 bf 276 - 278 2.277136465129 1.314705351124 -3.207463557531
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom H8 Shell 91 P 1 bf 279 - 281 2.277136465129 1.314705351124 -3.207463557531
|
|
0.2920000000D+00 0.1000000000D+01
|
|
Atom H8 Shell 92 D 1 bf 282 - 286 2.277136465129 1.314705351124 -3.207463557531
|
|
0.2062000000D+01 0.1000000000D+01
|
|
Atom H8 Shell 93 D 1 bf 287 - 291 2.277136465129 1.314705351124 -3.207463557531
|
|
0.6620000000D+00 0.1000000000D+01
|
|
Atom H8 Shell 94 F 1 bf 292 - 298 2.277136465129 1.314705351124 -3.207463557531
|
|
0.1397000000D+01 0.1000000000D+01
|
|
There are 108 symmetry adapted cartesian basis functions of AG symmetry.
|
|
There are 71 symmetry adapted cartesian basis functions of BG symmetry.
|
|
There are 71 symmetry adapted cartesian basis functions of AU symmetry.
|
|
There are 108 symmetry adapted cartesian basis functions of BU symmetry.
|
|
There are 88 symmetry adapted basis functions of AG symmetry.
|
|
There are 61 symmetry adapted basis functions of BG symmetry.
|
|
There are 61 symmetry adapted basis functions of AU symmetry.
|
|
There are 88 symmetry adapted basis functions of BU symmetry.
|
|
298 basis functions, 488 primitive gaussians, 358 cartesian basis functions
|
|
17 alpha electrons 17 beta electrons
|
|
nuclear repulsion energy 90.4437310430 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= 8 NActive= 8 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
|
Integral buffers will be 131072 words long.
|
|
Raffenetti 2 integral format.
|
|
Two-electron integral symmetry is turned on.
|
|
Leave Link 301 at Mon Apr 1 19:32:04 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= 298 RedAO= T EigKep= 1.23D-04 NBF= 88 61 61 88
|
|
NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 88 61 61 88
|
|
Leave Link 302 at Mon Apr 1 19:32:04 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Mon Apr 1 19:32:04 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 5.73D-02 ExpMax= 5.13D+05 ExpMxC= 1.60D+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= -580.910948198933
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (A2U) (A1G) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G)
|
|
(A2U) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G)
|
|
Virtual (EU) (EU) (A2U) (A1G) (EG) (EG) (A2U) (A1G) (EU)
|
|
(EU) (EU) (EU) (EG) (EG) (A2U) (A1G) (EG) (EG)
|
|
(EU) (EU) (A1G) (EG) (EG) (A2U) (A2U) (EG) (EG)
|
|
(A1G) (A2U) (A1U) (EU) (EU) (A2G) (A1G) (EG) (EG)
|
|
(EU) (EU) (A2U) (EG) (EG) (EU) (EU) (EU) (EU)
|
|
(A1G) (EG) (EG) (A1G) (A2U) (EU) (EU) (A1U) (A2U)
|
|
(EU) (EU) (EG) (EG) (A1G) (EG) (EG) (EG) (EG)
|
|
(A2U) (A1G) (A2U) (A2G) (EU) (EU) (EG) (EG) (EU)
|
|
(EU) (A2U) (A1G) (EU) (EU) (EG) (EG) (A1G) (A2U)
|
|
(A1G) (EU) (EU) (EG) (EG) (A1U) (EU) (EU) (A2G)
|
|
(EG) (EG) (EG) (EG) (A2U) (EU) (EU) (A1G) (EU)
|
|
(EU) (A2U) (A1G) (EG) (EG) (A1U) (EU) (EU) (A2U)
|
|
(EG) (EG) (EG) (EG) (EU) (EU) (A1G) (A2G) (A1U)
|
|
(A2U) (EU) (EU) (A2G) (EG) (EG) (EU) (EU) (A1G)
|
|
(EG) (EG) (A2U) (EG) (EG) (A2U) (EU) (EU) (A1G)
|
|
(A1U) (A1G) (EG) (EG) (EU) (EU) (A1G) (EU) (EU)
|
|
(A2G) (EG) (EG) (A2U) (A2U) (EG) (EG) (EU) (EU)
|
|
(EU) (EU) (EG) (EG) (A1G) (A2U) (EG) (EG) (EU)
|
|
(EU) (A2U) (EU) (EU) (A1G) (EG) (EG) (EG) (EG)
|
|
(A1U) (A1G) (EU) (EU) (A2G) (A2U) (A2G) (A1U)
|
|
(EG) (EG) (EU) (EU) (EG) (EG) (EU) (EU) (A1G)
|
|
(A2U) (A2U) (A1U) (A1G) (EG) (EG) (A2G) (EU) (EU)
|
|
(EU) (EU) (A2U) (EG) (EG) (A1G) (A2U) (EU) (EU)
|
|
(A1G) (EG) (EG) (EG) (EG) (EU) (EU) (EG) (EG)
|
|
(EU) (EU) (A1U) (A2G) (A1G) (EG) (EG) (A2U) (EU)
|
|
(EU) (A2U) (A1G) (EG) (EG) (EU) (EU) (EG) (EG)
|
|
(EU) (EU) (A1G) (A2U) (A1U) (EG) (EG) (A2G) (EU)
|
|
(EU) (A1U) (A2U) (EG) (EG) (EU) (EU) (EG) (EG)
|
|
(A2G) (A1G) (EU) (EU) (A1G) (A2U) (A1U) (EG) (EG)
|
|
(EU) (EU) (A2U) (A2G) (EU) (EU) (EG) (EG) (A1G)
|
|
(EG) (EG) (EU) (EU) (A1G) (A2U) (EG) (EG) (EU)
|
|
(EU) (A1G) (A2U)
|
|
The electronic state of the initial guess is 1-A1G.
|
|
Leave Link 401 at Mon Apr 1 19:32:05 2019, MaxMem= 33554432 cpu: 0.4
|
|
(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= 409686 IEndB= 409686 NGot= 33554432 MDV= 33289909
|
|
LenX= 33289909 LenY= 33161304
|
|
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= 950000000 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= -581.316244299214
|
|
DIIS: error= 3.97D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -581.316244299214 IErMin= 1 ErrMin= 3.97D-02
|
|
ErrMax= 3.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-01 BMatP= 2.30D-01
|
|
IDIUse=3 WtCom= 6.03D-01 WtEn= 3.97D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.530 Goal= None Shift= 0.000
|
|
GapD= 0.530 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=1.46D-03 MaxDP=8.33D-02 OVMax= 4.70D-02
|
|
|
|
Cycle 2 Pass 0 IDiag 1:
|
|
RMSU= 1.40D-03 CP: 9.66D-01
|
|
E= -581.378874401210 Delta-E= -0.062630101995 Rises=F Damp=F
|
|
DIIS: error= 3.41D-03 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -581.378874401210 IErMin= 2 ErrMin= 3.41D-03
|
|
ErrMax= 3.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-03 BMatP= 2.30D-01
|
|
IDIUse=3 WtCom= 9.66D-01 WtEn= 3.41D-02
|
|
Coeff-Com: -0.103D-01 0.101D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.998D-02 0.101D+01
|
|
Gap= 0.495 Goal= None Shift= 0.000
|
|
RMSDP=4.27D-04 MaxDP=2.80D-02 DE=-6.26D-02 OVMax= 1.50D-02
|
|
|
|
Cycle 3 Pass 0 IDiag 1:
|
|
RMSU= 1.69D-04 CP: 9.61D-01 1.27D+00
|
|
E= -581.380331244290 Delta-E= -0.001456843081 Rises=F Damp=F
|
|
DIIS: error= 1.22D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -581.380331244290 IErMin= 3 ErrMin= 1.22D-03
|
|
ErrMax= 1.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-05 BMatP= 1.16D-03
|
|
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02
|
|
Coeff-Com: -0.520D-02-0.115D+00 0.112D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.513D-02-0.114D+00 0.112D+01
|
|
Gap= 0.496 Goal= None Shift= 0.000
|
|
RMSDP=4.34D-05 MaxDP=2.82D-03 DE=-1.46D-03 OVMax= 6.10D-03
|
|
|
|
Cycle 4 Pass 0 IDiag 1:
|
|
RMSU= 4.00D-05 CP: 9.60D-01 1.29D+00 1.03D+00
|
|
E= -581.380492466418 Delta-E= -0.000161222128 Rises=F Damp=F
|
|
DIIS: error= 3.61D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -581.380492466418 IErMin= 4 ErrMin= 3.61D-04
|
|
ErrMax= 3.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-06 BMatP= 5.91D-05
|
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.61D-03
|
|
Coeff-Com: 0.199D-02-0.350D-02-0.316D+00 0.132D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.199D-02-0.349D-02-0.315D+00 0.132D+01
|
|
Gap= 0.497 Goal= None Shift= 0.000
|
|
RMSDP=1.47D-05 MaxDP=9.05D-04 DE=-1.61D-04 OVMax= 2.65D-03
|
|
|
|
Cycle 5 Pass 0 IDiag 1:
|
|
RMSU= 5.46D-06 CP: 9.60D-01 1.29D+00 1.05D+00 1.30D+00
|
|
E= -581.380507829121 Delta-E= -0.000015362703 Rises=F Damp=F
|
|
DIIS: error= 4.89D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -581.380507829121 IErMin= 5 ErrMin= 4.89D-05
|
|
ErrMax= 4.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-08 BMatP= 3.98D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.204D-03 0.348D-02 0.972D-02-0.185D+00 0.117D+01
|
|
Coeff: -0.204D-03 0.348D-02 0.972D-02-0.185D+00 0.117D+01
|
|
Gap= 0.497 Goal= None Shift= 0.000
|
|
RMSDP=3.43D-06 MaxDP=2.30D-04 DE=-1.54D-05 OVMax= 4.41D-04
|
|
|
|
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -581.380512589768 Delta-E= -0.000004760647 Rises=F Damp=F
|
|
DIIS: error= 4.89D-05 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -581.380512589768 IErMin= 1 ErrMin= 4.89D-05
|
|
ErrMax= 4.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-07 BMatP= 1.62D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.497 Goal= None Shift= 0.000
|
|
RMSDP=3.43D-06 MaxDP=2.30D-04 DE=-4.76D-06 OVMax= 5.34D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
RMSU= 5.27D-06 CP: 1.00D+00
|
|
E= -581.380512616092 Delta-E= -0.000000026324 Rises=F Damp=F
|
|
DIIS: error= 2.39D-06 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -581.380512616092 IErMin= 2 ErrMin= 2.39D-06
|
|
ErrMax= 2.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-10 BMatP= 1.62D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.150D-01 0.101D+01
|
|
Coeff: -0.150D-01 0.101D+01
|
|
Gap= 0.497 Goal= None Shift= 0.000
|
|
RMSDP=3.50D-07 MaxDP=3.56D-05 DE=-2.63D-08 OVMax= 2.09D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
RMSU= 1.94D-07 CP: 1.00D+00 1.06D+00
|
|
E= -581.380512617382 Delta-E= -0.000000001290 Rises=F Damp=F
|
|
DIIS: error= 9.24D-07 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -581.380512617382 IErMin= 3 ErrMin= 9.24D-07
|
|
ErrMax= 9.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-11 BMatP= 4.38D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.415D-02-0.432D+00 0.143D+01
|
|
Coeff: 0.415D-02-0.432D+00 0.143D+01
|
|
Gap= 0.497 Goal= None Shift= 0.000
|
|
RMSDP=9.35D-08 MaxDP=6.86D-06 DE=-1.29D-09 OVMax= 1.20D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
RMSU= 6.37D-08 CP: 1.00D+00 1.06D+00 1.34D+00
|
|
E= -581.380512617580 Delta-E= -0.000000000198 Rises=F Damp=F
|
|
DIIS: error= 1.58D-07 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -581.380512617580 IErMin= 4 ErrMin= 1.58D-07
|
|
ErrMax= 1.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-12 BMatP= 4.88D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.290D-03 0.517D-01-0.293D+00 0.124D+01
|
|
Coeff: -0.290D-03 0.517D-01-0.293D+00 0.124D+01
|
|
Gap= 0.497 Goal= None Shift= 0.000
|
|
RMSDP=2.07D-08 MaxDP=2.14D-06 DE=-1.98D-10 OVMax= 2.11D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
RMSU= 4.08D-09 CP: 1.00D+00 1.06D+00 1.37D+00 1.26D+00
|
|
E= -581.380512617584 Delta-E= -0.000000000004 Rises=F Damp=F
|
|
DIIS: error= 1.76D-08 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -581.380512617584 IErMin= 5 ErrMin= 1.76D-08
|
|
ErrMax= 1.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-14 BMatP= 1.14D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.329D-04-0.148D-03 0.230D-01-0.219D+00 0.120D+01
|
|
Coeff: -0.329D-04-0.148D-03 0.230D-01-0.219D+00 0.120D+01
|
|
Gap= 0.497 Goal= None Shift= 0.000
|
|
RMSDP=1.48D-09 MaxDP=1.17D-07 DE=-3.64D-12 OVMax= 1.82D-07
|
|
|
|
SCF Done: E(ROHF) = -581.380512618 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.15D-08 -V/T= 1.9999
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 5.814222159296D+02 PE=-1.567200515792D+03 EE= 3.139540562017D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Mon Apr 1 19:33:04 2019, MaxMem= 33554432 cpu: 58.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 12 NOp2=4 NOpUse= 12 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= 5.73D-02 ExpMax= 5.13D+05 ExpMxC= 1.60D+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 9.87D-06
|
|
Largest core mixing into a valence orbital is 3.26D-06
|
|
Largest valence mixing into a core orbital is 9.87D-06
|
|
Largest core mixing into a valence orbital is 3.26D-06
|
|
Range of M.O.s used for correlation: 3 298
|
|
NBasis= 298 NAE= 17 NBE= 17 NFC= 2 NFV= 0
|
|
NROrb= 296 NOA= 15 NOB= 15 NVA= 281 NVB= 281
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.25254106D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.25254106D+02
|
|
|
|
Singles contribution to E2= -0.8875466732D-15
|
|
Leave Link 801 at Mon Apr 1 19:33:12 2019, MaxMem= 33554432 cpu: 7.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 15 LenV= 30903845
|
|
LASXX= 47139964 LTotXX= 47139964 LenRXX= 94907922
|
|
LTotAB= 47767958 MaxLAS= 96800880 LenRXY= 0
|
|
NonZer= 142047886 LenScr= 215613440 LnRSAI= 96800880
|
|
LnScr1= 147783680 LExtra= 0 Total= 555105922
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 15.
|
|
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= 15 LenV= 30903845
|
|
LASXX= 47139964 LTotXX= 47139964 LenRXX= 90179739
|
|
LTotAB= 43039775 MaxLAS= 96800880 LenRXY= 0
|
|
NonZer= 137319703 LenScr= 208404480 LnRSAI= 96800880
|
|
LnScr1= 147783680 LExtra= 0 Total= 543168779
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 15.
|
|
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 = 0.1029984638D-01 E2= -0.3115391254D-01
|
|
alpha-beta T2 = 0.1044701444D+00 E2= -0.3137908664D+00
|
|
beta-beta T2 = 0.1029984638D-01 E2= -0.3115391254D-01
|
|
ANorm= 0.1060693093D+01
|
|
E2 = -0.3760986915D+00 EUMP2 = -0.58175661130904D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.58138051262D+03 E(PMP2)= -0.58175661131D+03
|
|
Leave Link 804 at Mon Apr 1 19:36:51 2019, MaxMem= 33554432 cpu: 203.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 2 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Would need an additional 1207410933 words for in-memory AO integral storage.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFJK 5 times, MxPair= 132
|
|
NAB= 225 NAA= 105 NBB= 105 NumPrc= 1.
|
|
DD1Dir: Pass 1 NRAB= 66 NRAA= 0 NRBB= 0 NR= 132.
|
|
FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 990000000 NMat= 132 IRICut= 165 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= 132 NMatS0= 0 NMatT0= 66 NMatD0= 132 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
DD1Dir: Pass 2 NRAB= 66 NRAA= 0 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 3 NRAB= 66 NRAA= 0 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 4 NRAB= 27 NRAA= 78 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 5 NRAB= 0 NRAA= 27 NRBB= 105 NR= 132.
|
|
DD1Dir will call FoFJK 5 times, MxPair= 132
|
|
NAB= 225 NAA= 105 NBB= 105 NumPrc= 1.
|
|
DD1Dir: Pass 1 NRAB= 66 NRAA= 0 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 2 NRAB= 66 NRAA= 0 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 3 NRAB= 66 NRAA= 0 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 4 NRAB= 27 NRAA= 78 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 5 NRAB= 0 NRAA= 27 NRBB= 105 NR= 132.
|
|
MP4(R+Q)= 0.47866983D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.0980245D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3686094659
|
|
E3= -0.40225595D-01 EROMP3= -0.58179683690D+03
|
|
E4(SDQ)= -0.61877087D-02 ROMP4(SDQ)= -0.58180302461D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.36845730 E(Corr)= -581.74896992
|
|
NORM(A)= 0.10571508D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFJK 5 times, MxPair= 132
|
|
NAB= 225 NAA= 105 NBB= 105 NumPrc= 1.
|
|
DD1Dir: Pass 1 NRAB= 66 NRAA= 0 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 2 NRAB= 66 NRAA= 0 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 3 NRAB= 66 NRAA= 0 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 4 NRAB= 27 NRAA= 78 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 5 NRAB= 0 NRAA= 27 NRBB= 105 NR= 132.
|
|
Norm of the A-vectors is 6.4546723D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3764685720
|
|
DE(Corr)= -0.40782814 E(CORR)= -581.78834076 Delta=-3.94D-02
|
|
NORM(A)= 0.10607435D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFJK 5 times, MxPair= 132
|
|
NAB= 225 NAA= 105 NBB= 105 NumPrc= 1.
|
|
DD1Dir: Pass 1 NRAB= 66 NRAA= 0 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 2 NRAB= 66 NRAA= 0 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 3 NRAB= 66 NRAA= 0 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 4 NRAB= 27 NRAA= 78 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 5 NRAB= 0 NRAA= 27 NRBB= 105 NR= 132.
|
|
Norm of the A-vectors is 5.5056864D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4064050776
|
|
DE(Corr)= -0.41005666 E(CORR)= -581.79056928 Delta=-2.23D-03
|
|
NORM(A)= 0.10768423D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFJK 5 times, MxPair= 132
|
|
NAB= 225 NAA= 105 NBB= 105 NumPrc= 1.
|
|
DD1Dir: Pass 1 NRAB= 66 NRAA= 0 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 2 NRAB= 66 NRAA= 0 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 3 NRAB= 66 NRAA= 0 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 4 NRAB= 27 NRAA= 78 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 5 NRAB= 0 NRAA= 27 NRBB= 105 NR= 132.
|
|
Norm of the A-vectors is 2.0643865D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4247581692
|
|
DE(Corr)= -0.41816608 E(CORR)= -581.79867870 Delta=-8.11D-03
|
|
NORM(A)= 0.10895285D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFJK 5 times, MxPair= 132
|
|
NAB= 225 NAA= 105 NBB= 105 NumPrc= 1.
|
|
DD1Dir: Pass 1 NRAB= 66 NRAA= 0 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 2 NRAB= 66 NRAA= 0 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 3 NRAB= 66 NRAA= 0 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 4 NRAB= 27 NRAA= 78 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 5 NRAB= 0 NRAA= 27 NRBB= 105 NR= 132.
|
|
Norm of the A-vectors is 2.5260806D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4212094372
|
|
DE(Corr)= -0.42357531 E(CORR)= -581.80408792 Delta=-5.41D-03
|
|
NORM(A)= 0.10873205D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFJK 5 times, MxPair= 132
|
|
NAB= 225 NAA= 105 NBB= 105 NumPrc= 1.
|
|
DD1Dir: Pass 1 NRAB= 66 NRAA= 0 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 2 NRAB= 66 NRAA= 0 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 3 NRAB= 66 NRAA= 0 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 4 NRAB= 27 NRAA= 78 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 5 NRAB= 0 NRAA= 27 NRBB= 105 NR= 132.
|
|
Norm of the A-vectors is 2.3726631D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4231792195
|
|
DE(Corr)= -0.42261458 E(CORR)= -581.80312720 Delta= 9.61D-04
|
|
NORM(A)= 0.10887667D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFJK 5 times, MxPair= 132
|
|
NAB= 225 NAA= 105 NBB= 105 NumPrc= 1.
|
|
DD1Dir: Pass 1 NRAB= 66 NRAA= 0 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 2 NRAB= 66 NRAA= 0 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 3 NRAB= 66 NRAA= 0 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 4 NRAB= 27 NRAA= 78 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 5 NRAB= 0 NRAA= 27 NRBB= 105 NR= 132.
|
|
Norm of the A-vectors is 1.4323009D-03 conv= 1.00D-05.
|
|
RLE energy= -0.4231575983
|
|
DE(Corr)= -0.42316264 E(CORR)= -581.80367526 Delta=-5.48D-04
|
|
NORM(A)= 0.10887623D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFJK 5 times, MxPair= 132
|
|
NAB= 225 NAA= 105 NBB= 105 NumPrc= 1.
|
|
DD1Dir: Pass 1 NRAB= 66 NRAA= 0 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 2 NRAB= 66 NRAA= 0 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 3 NRAB= 66 NRAA= 0 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 4 NRAB= 27 NRAA= 78 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 5 NRAB= 0 NRAA= 27 NRBB= 105 NR= 132.
|
|
Norm of the A-vectors is 4.2000145D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4231569948
|
|
DE(Corr)= -0.42315865 E(CORR)= -581.80367127 Delta= 4.00D-06
|
|
NORM(A)= 0.10887612D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFJK 5 times, MxPair= 132
|
|
NAB= 225 NAA= 105 NBB= 105 NumPrc= 1.
|
|
DD1Dir: Pass 1 NRAB= 66 NRAA= 0 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 2 NRAB= 66 NRAA= 0 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 3 NRAB= 66 NRAA= 0 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 4 NRAB= 27 NRAA= 78 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 5 NRAB= 0 NRAA= 27 NRBB= 105 NR= 132.
|
|
Norm of the A-vectors is 1.2609795D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4231576234
|
|
DE(Corr)= -0.42315723 E(CORR)= -581.80366985 Delta= 1.42D-06
|
|
NORM(A)= 0.10887618D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFJK 5 times, MxPair= 132
|
|
NAB= 225 NAA= 105 NBB= 105 NumPrc= 1.
|
|
DD1Dir: Pass 1 NRAB= 66 NRAA= 0 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 2 NRAB= 66 NRAA= 0 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 3 NRAB= 66 NRAA= 0 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 4 NRAB= 27 NRAA= 78 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 5 NRAB= 0 NRAA= 27 NRBB= 105 NR= 132.
|
|
Norm of the A-vectors is 4.0036493D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4231575861
|
|
DE(Corr)= -0.42315756 E(CORR)= -581.80367018 Delta=-3.33D-07
|
|
NORM(A)= 0.10887620D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFJK 5 times, MxPair= 132
|
|
NAB= 225 NAA= 105 NBB= 105 NumPrc= 1.
|
|
DD1Dir: Pass 1 NRAB= 66 NRAA= 0 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 2 NRAB= 66 NRAA= 0 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 3 NRAB= 66 NRAA= 0 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 4 NRAB= 27 NRAA= 78 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 5 NRAB= 0 NRAA= 27 NRBB= 105 NR= 132.
|
|
Norm of the A-vectors is 1.3544356D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4231576329
|
|
DE(Corr)= -0.42315759 E(CORR)= -581.80367020 Delta=-2.51D-08
|
|
NORM(A)= 0.10887621D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFJK 5 times, MxPair= 132
|
|
NAB= 225 NAA= 105 NBB= 105 NumPrc= 1.
|
|
DD1Dir: Pass 1 NRAB= 66 NRAA= 0 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 2 NRAB= 66 NRAA= 0 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 3 NRAB= 66 NRAA= 0 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 4 NRAB= 27 NRAA= 78 NRBB= 0 NR= 132.
|
|
DD1Dir: Pass 5 NRAB= 0 NRAA= 27 NRBB= 105 NR= 132.
|
|
Norm of the A-vectors is 3.9757193D-06 conv= 1.00D-05.
|
|
RLE energy= -0.4231576374
|
|
DE(Corr)= -0.42315763 E(CORR)= -581.80367025 Delta=-4.36D-08
|
|
NORM(A)= 0.10887621D+01
|
|
CI/CC converged in 12 iterations to DelEn=-4.36D-08 Conv= 1.00D-07 ErrA1= 3.98D-06 Conv= 1.00D-05
|
|
Largest amplitude= 2.61D-02
|
|
Time for triples= 12778.61 seconds.
|
|
T4(CCSD)= -0.12965919D-01
|
|
T5(CCSD)= 0.31985417D-03
|
|
CCSD(T)= -0.58181631631D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Tue Apr 2 03:46:33 2019, MaxMem= 33554432 cpu: 17574.7
|
|
(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 (A1G) (A2U) (A1G) (A2U) (A1G) (EU) (EU) (EG) (EG)
|
|
(A2U) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G)
|
|
Virtual (A2U) (EU) (EU) (A1G) (EG) (EG) (A1G) (EU) (EU)
|
|
(A2U) (EG) (EG) (A2U) (EU) (EU) (EG) (EG) (A1G)
|
|
(EU) (EU) (A1G) (A2U) (EG) (EG) (A2U) (EG) (EG)
|
|
(A1G) (A2U) (EU) (EU) (A1U) (A1G) (A2G) (EG) (EG)
|
|
(EU) (EU) (A2U) (EG) (EG) (EU) (EU) (EU) (EU)
|
|
(A1G) (EG) (EG) (A1G) (A2U) (A1U) (EU) (EU) (A2U)
|
|
(EU) (EU) (EG) (EG) (A1G) (EG) (EG) (EG) (EG)
|
|
(A2U) (A2G) (EU) (EU) (A1G) (EG) (EG) (A2U) (EU)
|
|
(EU) (A2U) (A1G) (EU) (EU) (EG) (EG) (A1G) (A2U)
|
|
(A1G) (EU) (EU) (EG) (EG) (EU) (EU) (A1U) (A2G)
|
|
(EG) (EG) (A2U) (EG) (EG) (EU) (EU) (A1G) (A2U)
|
|
(EU) (EU) (EG) (EG) (A1G) (A1U) (EU) (EU) (A2U)
|
|
(EG) (EG) (EG) (EG) (A2G) (A1U) (EU) (EU) (A1G)
|
|
(A2U) (A2G) (EU) (EU) (EG) (EG) (EU) (EU) (A1G)
|
|
(EG) (EG) (A2U) (EG) (EG) (A2U) (A1G) (EU) (EU)
|
|
(A1U) (EG) (EG) (EU) (EU) (A1G) (EU) (EU) (A1G)
|
|
(A2G) (EG) (EG) (A2U) (A2U) (EG) (EG) (EU) (EU)
|
|
(EU) (EU) (EG) (EG) (A1G) (EG) (EG) (A2U) (EU)
|
|
(EU) (A2U) (EU) (EU) (A1G) (EG) (EG) (EG) (EG)
|
|
(A1U) (A1G) (EU) (EU) (A2G) (A2U) (A2G) (A1U)
|
|
(EG) (EG) (EU) (EU) (EG) (EG) (EU) (EU) (A1G)
|
|
(A2U) (A2U) (A1U) (A1G) (EG) (EG) (A2G) (EU) (EU)
|
|
(EU) (EU) (A2U) (EG) (EG) (A1G) (EU) (EU) (A2U)
|
|
(EG) (EG) (A1G) (EG) (EG) (EU) (EU) (EG) (EG)
|
|
(EU) (EU) (A1U) (A2G) (A1G) (A2U) (EG) (EG) (EU)
|
|
(EU) (A2U) (A1G) (EG) (EG) (EU) (EU) (EG) (EG)
|
|
(EU) (EU) (A1G) (A2U) (A1U) (EG) (EG) (A2G) (EU)
|
|
(EU) (A1U) (A2U) (EG) (EG) (EU) (EU) (EG) (EG)
|
|
(A2G) (A1G) (EU) (EU) (A1G) (A2U) (A1U) (EG) (EG)
|
|
(EU) (EU) (A2U) (A2G) (EU) (EU) (EG) (EG) (A1G)
|
|
(EG) (EG) (EU) (EU) (A1G) (A2U) (EG) (EG) (EU)
|
|
(EU) (A1G) (A2U)
|
|
The electronic state is 1-A1G.
|
|
Alpha occ. eigenvalues -- -68.77114 -68.77114 -6.12156 -6.12142 -4.22791
|
|
Alpha occ. eigenvalues -- -4.22760 -4.22760 -4.22752 -4.22752 -4.22723
|
|
Alpha occ. eigenvalues -- -0.75583 -0.67870 -0.49928 -0.49928 -0.47325
|
|
Alpha occ. eigenvalues -- -0.47325 -0.40488
|
|
Alpha virt. eigenvalues -- 0.09205 0.11878 0.11878 0.12094 0.13664
|
|
Alpha virt. eigenvalues -- 0.13664 0.16896 0.18641 0.18641 0.18708
|
|
Alpha virt. eigenvalues -- 0.21921 0.21921 0.24700 0.27089 0.27089
|
|
Alpha virt. eigenvalues -- 0.33608 0.33608 0.33931 0.34345 0.34345
|
|
Alpha virt. eigenvalues -- 0.36290 0.39773 0.42948 0.42948 0.46278
|
|
Alpha virt. eigenvalues -- 0.52173 0.52173 0.52574 0.56176 0.64156
|
|
Alpha virt. eigenvalues -- 0.64156 0.65427 0.67973 0.68740 0.74142
|
|
Alpha virt. eigenvalues -- 0.74142 0.76044 0.76044 0.80924 0.81394
|
|
Alpha virt. eigenvalues -- 0.81394 0.83001 0.83001 0.83829 0.83829
|
|
Alpha virt. eigenvalues -- 0.88986 0.89083 0.89083 0.93451 0.95463
|
|
Alpha virt. eigenvalues -- 0.95516 0.97238 0.97238 0.97364 1.03265
|
|
Alpha virt. eigenvalues -- 1.03265 1.05041 1.05041 1.05098 1.08105
|
|
Alpha virt. eigenvalues -- 1.08105 1.19266 1.19266 1.20406 1.22762
|
|
Alpha virt. eigenvalues -- 1.23671 1.23671 1.23807 1.25914 1.25914
|
|
Alpha virt. eigenvalues -- 1.26914 1.35233 1.35233 1.44257 1.44873
|
|
Alpha virt. eigenvalues -- 1.47652 1.47652 1.49323 1.49323 1.64079
|
|
Alpha virt. eigenvalues -- 1.70477 1.87317 1.89791 1.89791 1.90527
|
|
Alpha virt. eigenvalues -- 1.90527 1.95316 1.95316 1.95951 2.02014
|
|
Alpha virt. eigenvalues -- 2.02634 2.02634 2.11893 2.14345 2.14345
|
|
Alpha virt. eigenvalues -- 2.22035 2.22035 2.23653 2.24301 2.25222
|
|
Alpha virt. eigenvalues -- 2.25222 2.28104 2.28104 2.28104 2.28714
|
|
Alpha virt. eigenvalues -- 2.36872 2.36872 2.40808 2.41505 2.41505
|
|
Alpha virt. eigenvalues -- 2.44207 2.44207 2.45262 2.46405 2.47253
|
|
Alpha virt. eigenvalues -- 2.47253 2.48410 2.50066 2.56127 2.56676
|
|
Alpha virt. eigenvalues -- 2.56676 2.57807 2.57807 2.57979 2.57979
|
|
Alpha virt. eigenvalues -- 2.58647 2.63646 2.63646 2.65380 2.68814
|
|
Alpha virt. eigenvalues -- 2.68814 2.73418 2.73716 2.74632 2.74632
|
|
Alpha virt. eigenvalues -- 2.81089 2.84472 2.84472 2.85481 2.85481
|
|
Alpha virt. eigenvalues -- 2.87205 2.97013 2.97013 2.98284 3.00514
|
|
Alpha virt. eigenvalues -- 3.03310 3.03310 3.05434 3.10784 3.14574
|
|
Alpha virt. eigenvalues -- 3.14574 3.17718 3.17718 3.22294 3.22294
|
|
Alpha virt. eigenvalues -- 3.31358 3.31358 3.42857 3.47831 3.47831
|
|
Alpha virt. eigenvalues -- 3.50078 3.50836 3.50836 3.63230 3.64999
|
|
Alpha virt. eigenvalues -- 3.64999 3.68318 3.74094 3.74094 3.76994
|
|
Alpha virt. eigenvalues -- 3.76994 3.79926 3.83922 3.84598 3.84598
|
|
Alpha virt. eigenvalues -- 3.95412 4.13076 6.07821 6.07957 6.11320
|
|
Alpha virt. eigenvalues -- 6.11320 6.11586 6.11586 6.13956 6.13956
|
|
Alpha virt. eigenvalues -- 6.16360 6.16360 6.21297 6.22791 6.26954
|
|
Alpha virt. eigenvalues -- 6.31677 6.34918 6.37303 6.37303 6.39165
|
|
Alpha virt. eigenvalues -- 6.40547 6.40547 6.48979 6.48979 6.52011
|
|
Alpha virt. eigenvalues -- 6.54290 6.54290 6.56495 6.66185 6.66185
|
|
Alpha virt. eigenvalues -- 6.66773 6.68643 6.68643 6.70956 6.79415
|
|
Alpha virt. eigenvalues -- 6.79415 6.80156 6.80156 6.87361 6.87361
|
|
Alpha virt. eigenvalues -- 6.98264 6.98264 7.04840 7.08982 7.25812
|
|
Alpha virt. eigenvalues -- 7.59351 7.60045 7.60045 7.68878 7.68878
|
|
Alpha virt. eigenvalues -- 7.90891 7.96262 8.01176 8.01176 8.04404
|
|
Alpha virt. eigenvalues -- 8.04404 8.21340 8.21340 8.22174 8.22174
|
|
Alpha virt. eigenvalues -- 8.22647 8.23276 8.30680 8.33811 8.33811
|
|
Alpha virt. eigenvalues -- 8.35498 8.37486 8.37486 8.41661 8.44435
|
|
Alpha virt. eigenvalues -- 8.44501 8.44501 8.48705 8.48705 8.49024
|
|
Alpha virt. eigenvalues -- 8.49024 8.51269 8.52551 8.54571 8.54571
|
|
Alpha virt. eigenvalues -- 8.64969 8.66289 8.86932 8.94990 8.94990
|
|
Alpha virt. eigenvalues -- 9.02448 9.02448 9.06479 9.07951 9.11624
|
|
Alpha virt. eigenvalues -- 9.11624 9.12583 9.12583 9.15479 9.34238
|
|
Alpha virt. eigenvalues -- 9.34238 9.38263 9.38263 9.49857 9.52150
|
|
Alpha virt. eigenvalues -- 10.45715 10.45715 10.48452 10.48452 13.12729
|
|
Alpha virt. eigenvalues -- 13.40348
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A2U)--O (A1G)--O (A2U)--O (A1G)--O
|
|
Eigenvalues -- -68.77114 -68.77114 -6.12156 -6.12142 -4.22791
|
|
1 1 Si 1S 0.70742 0.70742 -0.18874 -0.18876 -0.00013
|
|
2 2S -0.00331 -0.00332 0.37027 0.37035 0.00027
|
|
3 3S -0.00181 -0.00182 -0.36708 -0.36713 -0.00034
|
|
4 4S -0.00059 -0.00070 0.02508 0.02604 -0.00102
|
|
5 5S 0.00008 0.00036 -0.01574 -0.01875 0.00212
|
|
6 6S -0.00012 0.00003 0.00219 0.00415 0.00055
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00002 0.00002 -0.00006 -0.00005 0.75366
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00002 0.00002 0.00016 0.00020 0.10621
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ -0.00004 -0.00002 -0.00079 -0.00094 0.01528
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ -0.00006 -0.00041 -0.00207 -0.00027 -0.00032
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ -0.00001 -0.00005 -0.00004 -0.00069 0.00004
|
|
22 12D 0 0.00002 0.00012 0.00088 0.00024 0.00036
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00004 0.00014 0.00105 0.00050 -0.00124
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 -0.00002 -0.00003 0.00007 0.00035
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.00003 -0.00004 0.00053 0.00070 -0.00037
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 -0.00001 0.00002 0.00111 0.00083 -0.00032
|
|
44 16F 0 0.00005 0.00004 0.00019 0.00026 0.00008
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00006 0.00006 0.00027 0.00040 -0.00015
|
|
51 17G 0 0.00002 0.00001 -0.00003 -0.00002 -0.00014
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00002 0.00003 0.00022 0.00021 -0.00011
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 Si 1S 0.70742 -0.70742 -0.18874 0.18876 -0.00013
|
|
61 2S -0.00331 0.00332 0.37027 -0.37035 0.00027
|
|
62 3S -0.00181 0.00182 -0.36708 0.36713 -0.00034
|
|
63 4S -0.00059 0.00070 0.02508 -0.02604 -0.00102
|
|
64 5S 0.00008 -0.00036 -0.01574 0.01875 0.00212
|
|
65 6S -0.00012 -0.00003 0.00219 -0.00415 0.00055
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 7PZ -0.00002 0.00002 0.00006 -0.00005 -0.75366
|
|
69 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8PZ -0.00002 0.00002 -0.00016 0.00020 -0.10621
|
|
72 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9PZ 0.00004 -0.00002 0.00079 -0.00094 -0.01528
|
|
75 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 10PZ 0.00006 -0.00041 0.00207 -0.00027 0.00032
|
|
78 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 11PZ 0.00001 -0.00005 0.00004 -0.00069 -0.00004
|
|
81 12D 0 0.00002 -0.00012 0.00088 -0.00024 0.00036
|
|
82 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 13D 0 0.00004 -0.00014 0.00105 -0.00050 -0.00124
|
|
87 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14D 0 0.00000 0.00002 -0.00003 -0.00007 0.00035
|
|
92 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 15F 0 0.00003 -0.00004 -0.00053 0.00070 0.00037
|
|
97 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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99 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 15F-3 0.00001 0.00002 -0.00111 0.00083 0.00032
|
|
103 16F 0 -0.00005 0.00004 -0.00019 0.00026 -0.00008
|
|
104 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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107 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 16F-3 -0.00006 0.00006 -0.00027 0.00040 0.00015
|
|
110 17G 0 0.00002 -0.00001 -0.00003 0.00002 -0.00014
|
|
111 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 17G-3 0.00002 -0.00003 0.00022 -0.00021 -0.00011
|
|
117 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 3 H 1S -0.00001 -0.00001 0.00005 0.00005 0.00007
|
|
120 2S 0.00001 0.00002 0.00006 0.00000 0.00030
|
|
121 3S 0.00008 0.00011 0.00362 0.00366 -0.00101
|
|
122 4S 0.00003 0.00003 -0.00034 -0.00028 -0.00010
|
|
123 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 5PY 0.00001 0.00001 0.00003 0.00004 -0.00005
|
|
125 5PZ 0.00000 0.00000 0.00002 0.00001 0.00000
|
|
126 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 6PY -0.00004 -0.00004 -0.00030 -0.00030 -0.00010
|
|
128 6PZ -0.00001 -0.00002 -0.00014 -0.00008 0.00000
|
|
129 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 7PY -0.00005 -0.00005 -0.00110 -0.00131 0.00054
|
|
131 7PZ -0.00002 -0.00001 -0.00044 -0.00064 0.00022
|
|
132 8D 0 0.00000 0.00000 -0.00002 -0.00002 -0.00003
|
|
133 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 8D-1 0.00000 0.00000 0.00003 0.00002 0.00001
|
|
135 8D+2 0.00000 0.00000 -0.00004 -0.00004 -0.00005
|
|
136 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D 0 -0.00001 -0.00001 -0.00006 -0.00006 0.00001
|
|
138 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 9D-1 0.00002 0.00002 0.00014 0.00019 -0.00002
|
|
140 9D+2 -0.00003 -0.00002 -0.00017 -0.00023 0.00003
|
|
141 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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142 10F 0 0.00000 0.00000 0.00004 0.00004 0.00001
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143 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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144 10F-1 0.00000 0.00000 0.00002 0.00002 0.00002
|
|
145 10F+2 0.00000 0.00000 0.00006 0.00006 0.00000
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146 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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147 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
148 10F-3 0.00000 0.00000 0.00006 0.00007 0.00002
|
|
149 4 H 1S -0.00001 -0.00001 0.00005 0.00005 0.00007
|
|
150 2S 0.00001 0.00002 0.00006 0.00000 0.00030
|
|
151 3S 0.00008 0.00011 0.00362 0.00366 -0.00101
|
|
152 4S 0.00003 0.00003 -0.00034 -0.00028 -0.00010
|
|
153 5PX -0.00001 -0.00001 -0.00003 -0.00003 0.00004
|
|
154 5PY 0.00000 0.00000 -0.00002 -0.00002 0.00002
|
|
155 5PZ 0.00000 0.00000 0.00002 0.00001 0.00000
|
|
156 6PX 0.00004 0.00004 0.00026 0.00026 0.00008
|
|
157 6PY 0.00002 0.00002 0.00015 0.00015 0.00005
|
|
158 6PZ -0.00001 -0.00002 -0.00014 -0.00008 0.00000
|
|
159 7PX 0.00005 0.00004 0.00095 0.00114 -0.00046
|
|
160 7PY 0.00003 0.00002 0.00055 0.00066 -0.00027
|
|
161 7PZ -0.00002 -0.00001 -0.00044 -0.00064 0.00022
|
|
162 8D 0 0.00000 0.00000 -0.00002 -0.00002 -0.00003
|
|
163 8D+1 0.00000 0.00000 -0.00003 -0.00002 -0.00001
|
|
164 8D-1 0.00000 0.00000 -0.00002 -0.00001 0.00000
|
|
165 8D+2 0.00000 0.00000 0.00002 0.00002 0.00003
|
|
166 8D-2 0.00000 0.00000 0.00004 0.00003 0.00005
|
|
167 9D 0 -0.00001 -0.00001 -0.00006 -0.00006 0.00001
|
|
168 9D+1 -0.00001 -0.00002 -0.00012 -0.00016 0.00002
|
|
169 9D-1 -0.00001 -0.00001 -0.00007 -0.00009 0.00001
|
|
170 9D+2 0.00001 0.00001 0.00009 0.00011 -0.00001
|
|
171 9D-2 0.00002 0.00002 0.00015 0.00020 -0.00002
|
|
172 10F 0 0.00000 0.00000 0.00004 0.00004 0.00001
|
|
173 10F+1 0.00000 0.00000 -0.00002 -0.00002 -0.00002
|
|
174 10F-1 0.00000 0.00000 -0.00001 -0.00001 -0.00001
|
|
175 10F+2 0.00000 0.00000 -0.00003 -0.00003 0.00000
|
|
176 10F-2 0.00000 0.00000 -0.00005 -0.00005 0.00000
|
|
177 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
178 10F-3 0.00000 0.00000 0.00006 0.00007 0.00002
|
|
179 5 H 1S -0.00001 -0.00001 0.00005 0.00005 0.00007
|
|
180 2S 0.00001 0.00002 0.00006 0.00000 0.00030
|
|
181 3S 0.00008 0.00011 0.00362 0.00366 -0.00101
|
|
182 4S 0.00003 0.00003 -0.00034 -0.00028 -0.00010
|
|
183 5PX 0.00001 0.00001 0.00003 0.00003 -0.00004
|
|
184 5PY 0.00000 0.00000 -0.00002 -0.00002 0.00002
|
|
185 5PZ 0.00000 0.00000 0.00002 0.00001 0.00000
|
|
186 6PX -0.00004 -0.00004 -0.00026 -0.00026 -0.00008
|
|
187 6PY 0.00002 0.00002 0.00015 0.00015 0.00005
|
|
188 6PZ -0.00001 -0.00002 -0.00014 -0.00008 0.00000
|
|
189 7PX -0.00005 -0.00004 -0.00095 -0.00114 0.00046
|
|
190 7PY 0.00003 0.00002 0.00055 0.00066 -0.00027
|
|
191 7PZ -0.00002 -0.00001 -0.00044 -0.00064 0.00022
|
|
192 8D 0 0.00000 0.00000 -0.00002 -0.00002 -0.00003
|
|
193 8D+1 0.00000 0.00000 0.00003 0.00002 0.00001
|
|
194 8D-1 0.00000 0.00000 -0.00002 -0.00001 0.00000
|
|
195 8D+2 0.00000 0.00000 0.00002 0.00002 0.00003
|
|
196 8D-2 0.00000 0.00000 -0.00004 -0.00003 -0.00005
|
|
197 9D 0 -0.00001 -0.00001 -0.00006 -0.00006 0.00001
|
|
198 9D+1 0.00001 0.00002 0.00012 0.00016 -0.00002
|
|
199 9D-1 -0.00001 -0.00001 -0.00007 -0.00009 0.00001
|
|
200 9D+2 0.00001 0.00001 0.00009 0.00011 -0.00001
|
|
201 9D-2 -0.00002 -0.00002 -0.00015 -0.00020 0.00002
|
|
202 10F 0 0.00000 0.00000 0.00004 0.00004 0.00001
|
|
203 10F+1 0.00000 0.00000 0.00002 0.00002 0.00002
|
|
204 10F-1 0.00000 0.00000 -0.00001 -0.00001 -0.00001
|
|
205 10F+2 0.00000 0.00000 -0.00003 -0.00003 0.00000
|
|
206 10F-2 0.00000 0.00000 0.00005 0.00005 0.00000
|
|
207 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
208 10F-3 0.00000 0.00000 0.00006 0.00007 0.00002
|
|
209 6 H 1S -0.00001 0.00001 0.00005 -0.00005 0.00007
|
|
210 2S 0.00001 -0.00002 0.00006 0.00000 0.00030
|
|
211 3S 0.00008 -0.00011 0.00362 -0.00366 -0.00101
|
|
212 4S 0.00003 -0.00003 -0.00034 0.00028 -0.00010
|
|
213 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
214 5PY -0.00001 0.00001 -0.00003 0.00004 0.00005
|
|
215 5PZ 0.00000 0.00000 -0.00002 0.00001 0.00000
|
|
216 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
217 6PY 0.00004 -0.00004 0.00030 -0.00030 0.00010
|
|
218 6PZ 0.00001 -0.00002 0.00014 -0.00008 0.00000
|
|
219 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
220 7PY 0.00005 -0.00005 0.00110 -0.00131 -0.00054
|
|
221 7PZ 0.00002 -0.00001 0.00044 -0.00064 -0.00022
|
|
222 8D 0 0.00000 0.00000 -0.00002 0.00002 -0.00003
|
|
223 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 8D-1 0.00000 0.00000 0.00003 -0.00002 0.00001
|
|
225 8D+2 0.00000 0.00000 -0.00004 0.00004 -0.00005
|
|
226 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 9D 0 -0.00001 0.00001 -0.00006 0.00006 0.00001
|
|
228 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 9D-1 0.00002 -0.00002 0.00014 -0.00019 -0.00002
|
|
230 9D+2 -0.00003 0.00002 -0.00017 0.00023 0.00003
|
|
231 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 10F 0 0.00000 0.00000 -0.00004 0.00004 -0.00001
|
|
233 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 10F-1 0.00000 0.00000 -0.00002 0.00002 -0.00002
|
|
235 10F+2 0.00000 0.00000 -0.00006 0.00006 0.00000
|
|
236 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
238 10F-3 0.00000 0.00000 -0.00006 0.00007 -0.00002
|
|
239 7 H 1S -0.00001 0.00001 0.00005 -0.00005 0.00007
|
|
240 2S 0.00001 -0.00002 0.00006 0.00000 0.00030
|
|
241 3S 0.00008 -0.00011 0.00362 -0.00366 -0.00101
|
|
242 4S 0.00003 -0.00003 -0.00034 0.00028 -0.00010
|
|
243 5PX -0.00001 0.00001 -0.00003 0.00003 0.00004
|
|
244 5PY 0.00000 0.00000 0.00002 -0.00002 -0.00002
|
|
245 5PZ 0.00000 0.00000 -0.00002 0.00001 0.00000
|
|
246 6PX 0.00004 -0.00004 0.00026 -0.00026 0.00008
|
|
247 6PY -0.00002 0.00002 -0.00015 0.00015 -0.00005
|
|
248 6PZ 0.00001 -0.00002 0.00014 -0.00008 0.00000
|
|
249 7PX 0.00005 -0.00004 0.00095 -0.00114 -0.00046
|
|
250 7PY -0.00003 0.00002 -0.00055 0.00066 0.00027
|
|
251 7PZ 0.00002 -0.00001 0.00044 -0.00064 -0.00022
|
|
252 8D 0 0.00000 0.00000 -0.00002 0.00002 -0.00003
|
|
253 8D+1 0.00000 0.00000 0.00003 -0.00002 0.00001
|
|
254 8D-1 0.00000 0.00000 -0.00002 0.00001 0.00000
|
|
255 8D+2 0.00000 0.00000 0.00002 -0.00002 0.00003
|
|
256 8D-2 0.00000 0.00000 -0.00004 0.00003 -0.00005
|
|
257 9D 0 -0.00001 0.00001 -0.00006 0.00006 0.00001
|
|
258 9D+1 0.00001 -0.00002 0.00012 -0.00016 -0.00002
|
|
259 9D-1 -0.00001 0.00001 -0.00007 0.00009 0.00001
|
|
260 9D+2 0.00001 -0.00001 0.00009 -0.00011 -0.00001
|
|
261 9D-2 -0.00002 0.00002 -0.00015 0.00020 0.00002
|
|
262 10F 0 0.00000 0.00000 -0.00004 0.00004 -0.00001
|
|
263 10F+1 0.00000 0.00000 -0.00002 0.00002 -0.00002
|
|
264 10F-1 0.00000 0.00000 0.00001 -0.00001 0.00001
|
|
265 10F+2 0.00000 0.00000 0.00003 -0.00003 0.00000
|
|
266 10F-2 0.00000 0.00000 -0.00005 0.00005 0.00000
|
|
267 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
268 10F-3 0.00000 0.00000 -0.00006 0.00007 -0.00002
|
|
269 8 H 1S -0.00001 0.00001 0.00005 -0.00005 0.00007
|
|
270 2S 0.00001 -0.00002 0.00006 0.00000 0.00030
|
|
271 3S 0.00008 -0.00011 0.00362 -0.00366 -0.00101
|
|
272 4S 0.00003 -0.00003 -0.00034 0.00028 -0.00010
|
|
273 5PX 0.00001 -0.00001 0.00003 -0.00003 -0.00004
|
|
274 5PY 0.00000 0.00000 0.00002 -0.00002 -0.00002
|
|
275 5PZ 0.00000 0.00000 -0.00002 0.00001 0.00000
|
|
276 6PX -0.00004 0.00004 -0.00026 0.00026 -0.00008
|
|
277 6PY -0.00002 0.00002 -0.00015 0.00015 -0.00005
|
|
278 6PZ 0.00001 -0.00002 0.00014 -0.00008 0.00000
|
|
279 7PX -0.00005 0.00004 -0.00095 0.00114 0.00046
|
|
280 7PY -0.00003 0.00002 -0.00055 0.00066 0.00027
|
|
281 7PZ 0.00002 -0.00001 0.00044 -0.00064 -0.00022
|
|
282 8D 0 0.00000 0.00000 -0.00002 0.00002 -0.00003
|
|
283 8D+1 0.00000 0.00000 -0.00003 0.00002 -0.00001
|
|
284 8D-1 0.00000 0.00000 -0.00002 0.00001 0.00000
|
|
285 8D+2 0.00000 0.00000 0.00002 -0.00002 0.00003
|
|
286 8D-2 0.00000 0.00000 0.00004 -0.00003 0.00005
|
|
287 9D 0 -0.00001 0.00001 -0.00006 0.00006 0.00001
|
|
288 9D+1 -0.00001 0.00002 -0.00012 0.00016 0.00002
|
|
289 9D-1 -0.00001 0.00001 -0.00007 0.00009 0.00001
|
|
290 9D+2 0.00001 -0.00001 0.00009 -0.00011 -0.00001
|
|
291 9D-2 0.00002 -0.00002 0.00015 -0.00020 -0.00002
|
|
292 10F 0 0.00000 0.00000 -0.00004 0.00004 -0.00001
|
|
293 10F+1 0.00000 0.00000 0.00002 -0.00002 0.00002
|
|
294 10F-1 0.00000 0.00000 0.00001 -0.00001 0.00001
|
|
295 10F+2 0.00000 0.00000 0.00003 -0.00003 0.00000
|
|
296 10F-2 0.00000 0.00000 0.00005 -0.00005 0.00000
|
|
297 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
298 10F-3 0.00000 0.00000 -0.00006 0.00007 -0.00002
|
|
6 7 8 9 10
|
|
(EU)--O (EU)--O (EG)--O (EG)--O (A2U)--O
|
|
Eigenvalues -- -4.22760 -4.22760 -4.22752 -4.22752 -4.22723
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00011
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00033
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.00030
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00285
|
|
7 7PX 0.00000 0.75389 0.00000 0.75396 0.00000
|
|
8 7PY 0.75389 0.00000 0.75396 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.75412
|
|
10 8PX 0.00000 0.10632 0.00000 0.10634 0.00000
|
|
11 8PY 0.10632 0.00000 0.10634 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.10624
|
|
13 9PX 0.00000 0.01482 0.00000 0.01481 0.00000
|
|
14 9PY 0.01482 0.00000 0.01481 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.01472
|
|
16 10PX 0.00000 0.00069 0.00000 -0.00027 0.00000
|
|
17 10PY 0.00069 0.00000 -0.00027 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 -0.00179
|
|
19 11PX 0.00000 0.00034 0.00000 0.00031 0.00000
|
|
20 11PY 0.00034 0.00000 0.00031 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00054
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00043
|
|
23 12D+1 0.00000 0.00028 0.00000 0.00074 0.00000
|
|
24 12D-1 0.00028 0.00000 0.00074 0.00000 0.00000
|
|
25 12D+2 -0.00036 0.00000 -0.00034 0.00000 0.00000
|
|
26 12D-2 0.00000 -0.00036 0.00000 -0.00034 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 -0.00124
|
|
28 13D+1 0.00000 0.00080 0.00000 0.00088 0.00000
|
|
29 13D-1 0.00080 0.00000 0.00088 0.00000 0.00000
|
|
30 13D+2 -0.00131 0.00000 -0.00117 0.00000 0.00000
|
|
31 13D-2 0.00000 -0.00131 0.00000 -0.00117 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00053
|
|
33 14D+1 0.00000 -0.00044 0.00000 -0.00045 0.00000
|
|
34 14D-1 -0.00044 0.00000 -0.00045 0.00000 0.00000
|
|
35 14D+2 0.00051 0.00000 0.00050 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00051 0.00000 0.00050 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00015
|
|
38 15F+1 0.00000 -0.00008 0.00000 -0.00034 0.00000
|
|
39 15F-1 -0.00008 0.00000 -0.00034 0.00000 0.00000
|
|
40 15F+2 -0.00048 0.00000 -0.00039 0.00000 0.00000
|
|
41 15F-2 0.00000 -0.00048 0.00000 -0.00039 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 -0.00022
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
45 16F+1 0.00000 0.00002 0.00000 0.00002 0.00000
|
|
46 16F-1 0.00002 0.00000 0.00002 0.00000 0.00000
|
|
47 16F+2 -0.00011 0.00000 -0.00009 0.00000 0.00000
|
|
48 16F-2 0.00000 -0.00011 0.00000 -0.00009 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 -0.00009
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 -0.00004
|
|
52 17G+1 0.00000 -0.00013 0.00000 -0.00006 0.00000
|
|
53 17G-1 -0.00013 0.00000 -0.00006 0.00000 0.00000
|
|
54 17G+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 -0.00004
|
|
58 17G+4 0.00008 0.00000 0.00006 0.00000 0.00000
|
|
59 17G-4 0.00000 -0.00008 0.00000 -0.00006 0.00000
|
|
60 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00001
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61 2S 0.00000 0.00000 0.00000 0.00000 -0.00005
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62 3S 0.00000 0.00000 0.00000 0.00000 -0.00011
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63 4S 0.00000 0.00000 0.00000 0.00000 -0.00033
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64 5S 0.00000 0.00000 0.00000 0.00000 0.00030
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65 6S 0.00000 0.00000 0.00000 0.00000 -0.00285
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66 7PX 0.00000 0.75389 0.00000 -0.75396 0.00000
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67 7PY 0.75389 0.00000 -0.75396 0.00000 0.00000
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68 7PZ 0.00000 0.00000 0.00000 0.00000 0.75412
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69 8PX 0.00000 0.10632 0.00000 -0.10634 0.00000
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70 8PY 0.10632 0.00000 -0.10634 0.00000 0.00000
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71 8PZ 0.00000 0.00000 0.00000 0.00000 0.10624
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72 9PX 0.00000 0.01482 0.00000 -0.01481 0.00000
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73 9PY 0.01482 0.00000 -0.01481 0.00000 0.00000
|
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74 9PZ 0.00000 0.00000 0.00000 0.00000 0.01472
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75 10PX 0.00000 0.00069 0.00000 0.00027 0.00000
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76 10PY 0.00069 0.00000 0.00027 0.00000 0.00000
|
|
77 10PZ 0.00000 0.00000 0.00000 0.00000 -0.00179
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|
78 11PX 0.00000 0.00034 0.00000 -0.00031 0.00000
|
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79 11PY 0.00034 0.00000 -0.00031 0.00000 0.00000
|
|
80 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00054
|
|
81 12D 0 0.00000 0.00000 0.00000 0.00000 -0.00043
|
|
82 12D+1 0.00000 -0.00028 0.00000 0.00074 0.00000
|
|
83 12D-1 -0.00028 0.00000 0.00074 0.00000 0.00000
|
|
84 12D+2 0.00036 0.00000 -0.00034 0.00000 0.00000
|
|
85 12D-2 0.00000 0.00036 0.00000 -0.00034 0.00000
|
|
86 13D 0 0.00000 0.00000 0.00000 0.00000 0.00124
|
|
87 13D+1 0.00000 -0.00080 0.00000 0.00088 0.00000
|
|
88 13D-1 -0.00080 0.00000 0.00088 0.00000 0.00000
|
|
89 13D+2 0.00131 0.00000 -0.00117 0.00000 0.00000
|
|
90 13D-2 0.00000 0.00131 0.00000 -0.00117 0.00000
|
|
91 14D 0 0.00000 0.00000 0.00000 0.00000 -0.00053
|
|
92 14D+1 0.00000 0.00044 0.00000 -0.00045 0.00000
|
|
93 14D-1 0.00044 0.00000 -0.00045 0.00000 0.00000
|
|
94 14D+2 -0.00051 0.00000 0.00050 0.00000 0.00000
|
|
95 14D-2 0.00000 -0.00051 0.00000 0.00050 0.00000
|
|
96 15F 0 0.00000 0.00000 0.00000 0.00000 0.00015
|
|
97 15F+1 0.00000 -0.00008 0.00000 0.00034 0.00000
|
|
98 15F-1 -0.00008 0.00000 0.00034 0.00000 0.00000
|
|
99 15F+2 -0.00048 0.00000 0.00039 0.00000 0.00000
|
|
100 15F-2 0.00000 -0.00048 0.00000 0.00039 0.00000
|
|
101 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 15F-3 0.00000 0.00000 0.00000 0.00000 -0.00022
|
|
103 16F 0 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
104 16F+1 0.00000 0.00002 0.00000 -0.00002 0.00000
|
|
105 16F-1 0.00002 0.00000 -0.00002 0.00000 0.00000
|
|
106 16F+2 -0.00011 0.00000 0.00009 0.00000 0.00000
|
|
107 16F-2 0.00000 -0.00011 0.00000 0.00009 0.00000
|
|
108 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 16F-3 0.00000 0.00000 0.00000 0.00000 -0.00009
|
|
110 17G 0 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
111 17G+1 0.00000 0.00013 0.00000 -0.00006 0.00000
|
|
112 17G-1 0.00013 0.00000 -0.00006 0.00000 0.00000
|
|
113 17G+2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
114 17G-2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
115 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 17G-3 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
117 17G+4 -0.00008 0.00000 0.00006 0.00000 0.00000
|
|
118 17G-4 0.00000 0.00008 0.00000 -0.00006 0.00000
|
|
119 3 H 1S 0.00021 0.00000 0.00021 0.00000 0.00008
|
|
120 2S 0.00065 0.00000 0.00063 0.00000 0.00021
|
|
121 3S -0.00160 0.00000 -0.00125 0.00000 -0.00017
|
|
122 4S -0.00039 0.00000 -0.00037 0.00000 -0.00018
|
|
123 5PX 0.00000 0.00001 0.00000 0.00001 0.00000
|
|
124 5PY -0.00010 0.00000 -0.00009 0.00000 -0.00004
|
|
125 5PZ -0.00004 0.00000 -0.00005 0.00000 -0.00001
|
|
126 6PX 0.00000 0.00006 0.00000 0.00006 0.00000
|
|
127 6PY -0.00021 0.00000 -0.00025 0.00000 -0.00009
|
|
128 6PZ -0.00010 0.00000 -0.00008 0.00000 0.00003
|
|
129 7PX 0.00000 0.00015 0.00000 0.00017 0.00000
|
|
130 7PY 0.00083 0.00000 0.00069 0.00000 0.00006
|
|
131 7PZ 0.00021 0.00000 0.00011 0.00000 0.00024
|
|
132 8D 0 -0.00004 0.00000 -0.00004 0.00000 -0.00002
|
|
133 8D+1 0.00000 -0.00001 0.00000 -0.00001 0.00000
|
|
134 8D-1 0.00008 0.00000 0.00008 0.00000 0.00001
|
|
135 8D+2 -0.00009 0.00000 -0.00009 0.00000 -0.00004
|
|
136 8D-2 0.00000 -0.00002 0.00000 -0.00002 0.00000
|
|
137 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00006
|
|
138 9D+1 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
139 9D-1 0.00005 0.00000 0.00006 0.00000 -0.00003
|
|
140 9D+2 -0.00005 0.00000 -0.00007 0.00000 -0.00005
|
|
141 9D-2 0.00000 -0.00005 0.00000 -0.00005 0.00000
|
|
142 10F 0 0.00003 0.00000 0.00003 0.00000 0.00000
|
|
143 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F-1 0.00001 0.00000 0.00001 0.00000 0.00003
|
|
145 10F+2 0.00005 0.00000 0.00005 0.00000 0.00000
|
|
146 10F-2 0.00000 0.00002 0.00000 0.00002 0.00000
|
|
147 10F+3 0.00000 -0.00003 0.00000 -0.00003 0.00000
|
|
148 10F-3 0.00004 0.00000 0.00004 0.00000 0.00003
|
|
149 4 H 1S -0.00010 -0.00018 -0.00010 -0.00018 0.00008
|
|
150 2S -0.00032 -0.00056 -0.00032 -0.00055 0.00021
|
|
151 3S 0.00080 0.00139 0.00062 0.00108 -0.00017
|
|
152 4S 0.00020 0.00034 0.00019 0.00032 -0.00018
|
|
153 5PX -0.00005 -0.00007 -0.00004 -0.00007 0.00004
|
|
154 5PY -0.00002 -0.00005 -0.00002 -0.00004 0.00002
|
|
155 5PZ 0.00002 0.00004 0.00002 0.00004 -0.00001
|
|
156 6PX -0.00012 -0.00014 -0.00013 -0.00017 0.00008
|
|
157 6PY -0.00001 -0.00012 -0.00002 -0.00013 0.00005
|
|
158 6PZ 0.00005 0.00009 0.00004 0.00007 0.00003
|
|
159 7PX 0.00029 0.00066 0.00022 0.00056 -0.00005
|
|
160 7PY 0.00032 0.00029 0.00030 0.00022 -0.00003
|
|
161 7PZ -0.00010 -0.00018 -0.00005 -0.00009 0.00024
|
|
162 8D 0 0.00002 0.00003 0.00002 0.00003 -0.00002
|
|
163 8D+1 0.00004 0.00005 0.00004 0.00006 -0.00001
|
|
164 8D-1 0.00001 0.00004 0.00001 0.00004 0.00000
|
|
165 8D+2 -0.00004 -0.00003 -0.00004 -0.00003 0.00002
|
|
166 8D-2 -0.00003 -0.00007 -0.00003 -0.00007 0.00003
|
|
167 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00006
|
|
168 9D+1 0.00002 0.00004 0.00004 0.00004 0.00003
|
|
169 9D-1 0.00001 0.00002 0.00000 0.00004 0.00002
|
|
170 9D+2 -0.00005 0.00000 -0.00006 -0.00001 0.00002
|
|
171 9D-2 0.00000 -0.00005 -0.00001 -0.00007 0.00004
|
|
172 10F 0 -0.00002 -0.00003 -0.00002 -0.00003 0.00000
|
|
173 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
174 10F-1 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
175 10F+2 0.00002 0.00001 0.00003 0.00002 0.00000
|
|
176 10F-2 0.00001 0.00004 0.00002 0.00004 0.00000
|
|
177 10F+3 -0.00002 0.00001 -0.00003 0.00001 0.00000
|
|
178 10F-3 -0.00002 -0.00004 -0.00002 -0.00004 0.00003
|
|
179 5 H 1S -0.00010 0.00018 -0.00010 0.00018 0.00008
|
|
180 2S -0.00032 0.00056 -0.00032 0.00055 0.00021
|
|
181 3S 0.00080 -0.00139 0.00062 -0.00108 -0.00017
|
|
182 4S 0.00020 -0.00034 0.00019 -0.00032 -0.00018
|
|
183 5PX 0.00005 -0.00007 0.00004 -0.00007 -0.00004
|
|
184 5PY -0.00002 0.00005 -0.00002 0.00004 0.00002
|
|
185 5PZ 0.00002 -0.00004 0.00002 -0.00004 -0.00001
|
|
186 6PX 0.00012 -0.00014 0.00013 -0.00017 -0.00008
|
|
187 6PY -0.00001 0.00012 -0.00002 0.00013 0.00005
|
|
188 6PZ 0.00005 -0.00009 0.00004 -0.00007 0.00003
|
|
189 7PX -0.00029 0.00066 -0.00022 0.00056 0.00005
|
|
190 7PY 0.00032 -0.00029 0.00030 -0.00022 -0.00003
|
|
191 7PZ -0.00010 0.00018 -0.00005 0.00009 0.00024
|
|
192 8D 0 0.00002 -0.00003 0.00002 -0.00003 -0.00002
|
|
193 8D+1 -0.00004 0.00005 -0.00004 0.00006 0.00001
|
|
194 8D-1 0.00001 -0.00004 0.00001 -0.00004 0.00000
|
|
195 8D+2 -0.00004 0.00003 -0.00004 0.00003 0.00002
|
|
196 8D-2 0.00003 -0.00007 0.00003 -0.00007 -0.00003
|
|
197 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00006
|
|
198 9D+1 -0.00002 0.00004 -0.00004 0.00004 -0.00003
|
|
199 9D-1 0.00001 -0.00002 0.00000 -0.00004 0.00002
|
|
200 9D+2 -0.00005 0.00000 -0.00006 0.00001 0.00002
|
|
201 9D-2 0.00000 -0.00005 0.00001 -0.00007 -0.00004
|
|
202 10F 0 -0.00002 0.00003 -0.00002 0.00003 0.00000
|
|
203 10F+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
204 10F-1 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
205 10F+2 0.00002 -0.00001 0.00003 -0.00002 0.00000
|
|
206 10F-2 -0.00001 0.00004 -0.00002 0.00004 0.00000
|
|
207 10F+3 0.00002 0.00001 0.00003 0.00001 0.00000
|
|
208 10F-3 -0.00002 0.00004 -0.00002 0.00004 0.00003
|
|
209 6 H 1S -0.00021 0.00000 0.00021 0.00000 -0.00008
|
|
210 2S -0.00065 0.00000 0.00063 0.00000 -0.00021
|
|
211 3S 0.00160 0.00000 -0.00125 0.00000 0.00017
|
|
212 4S 0.00039 0.00000 -0.00037 0.00000 0.00018
|
|
213 5PX 0.00000 0.00001 0.00000 -0.00001 0.00000
|
|
214 5PY -0.00010 0.00000 0.00009 0.00000 -0.00004
|
|
215 5PZ -0.00004 0.00000 0.00005 0.00000 -0.00001
|
|
216 6PX 0.00000 0.00006 0.00000 -0.00006 0.00000
|
|
217 6PY -0.00021 0.00000 0.00025 0.00000 -0.00009
|
|
218 6PZ -0.00010 0.00000 0.00008 0.00000 0.00003
|
|
219 7PX 0.00000 0.00015 0.00000 -0.00017 0.00000
|
|
220 7PY 0.00083 0.00000 -0.00069 0.00000 0.00006
|
|
221 7PZ 0.00021 0.00000 -0.00011 0.00000 0.00024
|
|
222 8D 0 0.00004 0.00000 -0.00004 0.00000 0.00002
|
|
223 8D+1 0.00000 0.00001 0.00000 -0.00001 0.00000
|
|
224 8D-1 -0.00008 0.00000 0.00008 0.00000 -0.00001
|
|
225 8D+2 0.00009 0.00000 -0.00009 0.00000 0.00004
|
|
226 8D-2 0.00000 0.00002 0.00000 -0.00002 0.00000
|
|
227 9D 0 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
228 9D+1 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
229 9D-1 -0.00005 0.00000 0.00006 0.00000 0.00003
|
|
230 9D+2 0.00005 0.00000 -0.00007 0.00000 0.00005
|
|
231 9D-2 0.00000 0.00005 0.00000 -0.00005 0.00000
|
|
232 10F 0 0.00003 0.00000 -0.00003 0.00000 0.00000
|
|
233 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 10F-1 0.00001 0.00000 -0.00001 0.00000 0.00003
|
|
235 10F+2 0.00005 0.00000 -0.00005 0.00000 0.00000
|
|
236 10F-2 0.00000 0.00002 0.00000 -0.00002 0.00000
|
|
237 10F+3 0.00000 -0.00003 0.00000 0.00003 0.00000
|
|
238 10F-3 0.00004 0.00000 -0.00004 0.00000 0.00003
|
|
239 7 H 1S 0.00010 -0.00018 -0.00010 0.00018 -0.00008
|
|
240 2S 0.00032 -0.00056 -0.00032 0.00055 -0.00021
|
|
241 3S -0.00080 0.00139 0.00062 -0.00108 0.00017
|
|
242 4S -0.00020 0.00034 0.00019 -0.00032 0.00018
|
|
243 5PX 0.00005 -0.00007 -0.00004 0.00007 -0.00004
|
|
244 5PY -0.00002 0.00005 0.00002 -0.00004 0.00002
|
|
245 5PZ 0.00002 -0.00004 -0.00002 0.00004 -0.00001
|
|
246 6PX 0.00012 -0.00014 -0.00013 0.00017 -0.00008
|
|
247 6PY -0.00001 0.00012 0.00002 -0.00013 0.00005
|
|
248 6PZ 0.00005 -0.00009 -0.00004 0.00007 0.00003
|
|
249 7PX -0.00029 0.00066 0.00022 -0.00056 0.00005
|
|
250 7PY 0.00032 -0.00029 -0.00030 0.00022 -0.00003
|
|
251 7PZ -0.00010 0.00018 0.00005 -0.00009 0.00024
|
|
252 8D 0 -0.00002 0.00003 0.00002 -0.00003 0.00002
|
|
253 8D+1 0.00004 -0.00005 -0.00004 0.00006 -0.00001
|
|
254 8D-1 -0.00001 0.00004 0.00001 -0.00004 0.00000
|
|
255 8D+2 0.00004 -0.00003 -0.00004 0.00003 -0.00002
|
|
256 8D-2 -0.00003 0.00007 0.00003 -0.00007 0.00003
|
|
257 9D 0 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
258 9D+1 0.00002 -0.00004 -0.00004 0.00004 0.00003
|
|
259 9D-1 -0.00001 0.00002 0.00000 -0.00004 -0.00002
|
|
260 9D+2 0.00005 0.00000 -0.00006 0.00001 -0.00002
|
|
261 9D-2 0.00000 0.00005 0.00001 -0.00007 0.00004
|
|
262 10F 0 -0.00002 0.00003 0.00002 -0.00003 0.00000
|
|
263 10F+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
264 10F-1 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
265 10F+2 0.00002 -0.00001 -0.00003 0.00002 0.00000
|
|
266 10F-2 -0.00001 0.00004 0.00002 -0.00004 0.00000
|
|
267 10F+3 0.00002 0.00001 -0.00003 -0.00001 0.00000
|
|
268 10F-3 -0.00002 0.00004 0.00002 -0.00004 0.00003
|
|
269 8 H 1S 0.00010 0.00018 -0.00010 -0.00018 -0.00008
|
|
270 2S 0.00032 0.00056 -0.00032 -0.00055 -0.00021
|
|
271 3S -0.00080 -0.00139 0.00062 0.00108 0.00017
|
|
272 4S -0.00020 -0.00034 0.00019 0.00032 0.00018
|
|
273 5PX -0.00005 -0.00007 0.00004 0.00007 0.00004
|
|
274 5PY -0.00002 -0.00005 0.00002 0.00004 0.00002
|
|
275 5PZ 0.00002 0.00004 -0.00002 -0.00004 -0.00001
|
|
276 6PX -0.00012 -0.00014 0.00013 0.00017 0.00008
|
|
277 6PY -0.00001 -0.00012 0.00002 0.00013 0.00005
|
|
278 6PZ 0.00005 0.00009 -0.00004 -0.00007 0.00003
|
|
279 7PX 0.00029 0.00066 -0.00022 -0.00056 -0.00005
|
|
280 7PY 0.00032 0.00029 -0.00030 -0.00022 -0.00003
|
|
281 7PZ -0.00010 -0.00018 0.00005 0.00009 0.00024
|
|
282 8D 0 -0.00002 -0.00003 0.00002 0.00003 0.00002
|
|
283 8D+1 -0.00004 -0.00005 0.00004 0.00006 0.00001
|
|
284 8D-1 -0.00001 -0.00004 0.00001 0.00004 0.00000
|
|
285 8D+2 0.00004 0.00003 -0.00004 -0.00003 -0.00002
|
|
286 8D-2 0.00003 0.00007 -0.00003 -0.00007 -0.00003
|
|
287 9D 0 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
288 9D+1 -0.00002 -0.00004 0.00004 0.00004 -0.00003
|
|
289 9D-1 -0.00001 -0.00002 0.00000 0.00004 -0.00002
|
|
290 9D+2 0.00005 0.00000 -0.00006 -0.00001 -0.00002
|
|
291 9D-2 0.00000 0.00005 -0.00001 -0.00007 -0.00004
|
|
292 10F 0 -0.00002 -0.00003 0.00002 0.00003 0.00000
|
|
293 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
294 10F-1 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
295 10F+2 0.00002 0.00001 -0.00003 -0.00002 0.00000
|
|
296 10F-2 0.00001 0.00004 -0.00002 -0.00004 0.00000
|
|
297 10F+3 -0.00002 0.00001 0.00003 -0.00001 0.00000
|
|
298 10F-3 -0.00002 -0.00004 0.00002 0.00004 0.00003
|
|
11 12 13 14 15
|
|
(A1G)--O (A2U)--O (EU)--O (EU)--O (EG)--O
|
|
Eigenvalues -- -0.75583 -0.67870 -0.49928 -0.49928 -0.47325
|
|
1 1 Si 1S 0.04161 0.03723 0.00000 0.00000 0.00000
|
|
2 2S -0.08828 -0.07915 0.00000 0.00000 0.00000
|
|
3 3S 0.21662 0.19568 0.00000 0.00000 0.00000
|
|
4 4S 0.12292 0.12024 0.00000 0.00000 0.00000
|
|
5 5S 0.36142 0.30703 0.00000 0.00000 0.00000
|
|
6 6S 0.06702 0.08353 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.12161 0.00000
|
|
8 7PY 0.00000 0.00000 -0.12161 0.00000 -0.11662
|
|
9 7PZ 0.01402 -0.04721 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.01069 0.00000
|
|
11 8PY 0.00000 0.00000 -0.01069 0.00000 -0.01008
|
|
12 8PZ 0.00144 -0.00450 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 -0.14014 0.00000
|
|
14 9PY 0.00000 0.00000 0.14014 0.00000 0.13698
|
|
15 9PZ -0.01378 0.05460 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 -0.16310 0.00000
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|
272 4S 0.01720 -0.03126 0.04496 -0.07788 -0.05217
|
|
273 5PX -0.00094 0.00111 -0.00080 0.00106 0.00088
|
|
274 5PY -0.00055 0.00064 -0.00014 0.00080 0.00018
|
|
275 5PZ 0.00047 -0.00042 0.00037 -0.00064 -0.00037
|
|
276 6PX -0.00351 0.00458 -0.00347 0.00417 0.00335
|
|
277 6PY -0.00202 0.00264 -0.00016 0.00347 0.00030
|
|
278 6PZ 0.00178 -0.00126 0.00164 -0.00284 -0.00146
|
|
279 7PX -0.00193 0.00709 -0.00718 0.00997 0.00701
|
|
280 7PY -0.00112 0.00410 -0.00168 0.00718 0.00200
|
|
281 7PZ 0.00125 -0.00272 0.00359 -0.00621 -0.00299
|
|
282 8D 0 -0.00006 0.00009 -0.00007 0.00012 0.00009
|
|
283 8D+1 -0.00012 0.00014 -0.00015 0.00025 0.00015
|
|
284 8D-1 -0.00007 0.00008 -0.00007 0.00015 0.00009
|
|
285 8D+2 0.00009 -0.00011 0.00015 -0.00015 -0.00018
|
|
286 8D-2 0.00016 -0.00019 0.00015 -0.00032 -0.00018
|
|
287 9D 0 -0.00013 0.00060 0.00002 -0.00004 -0.00002
|
|
288 9D+1 -0.00039 0.00033 -0.00034 0.00046 0.00017
|
|
289 9D-1 -0.00022 0.00019 -0.00007 0.00034 0.00009
|
|
290 9D+2 0.00020 -0.00043 0.00072 0.00012 -0.00052
|
|
291 9D-2 0.00035 -0.00075 -0.00012 -0.00058 0.00022
|
|
292 10F 0 -0.00003 0.00004 0.00002 -0.00004 -0.00004
|
|
293 10F+1 0.00000 -0.00007 -0.00002 0.00011 0.00002
|
|
294 10F-1 0.00000 -0.00004 -0.00008 0.00002 0.00009
|
|
295 10F+2 0.00002 0.00000 -0.00002 0.00005 0.00006
|
|
296 10F-2 0.00003 0.00000 -0.00005 0.00007 0.00006
|
|
297 10F+3 0.00000 0.00000 -0.00016 -0.00009 0.00016
|
|
298 10F-3 -0.00002 0.00002 0.00003 -0.00006 -0.00008
|
|
16 17 18 19 20
|
|
(EG)--O (A1G)--O (A2U)--V (EU)--V (EU)--V
|
|
Eigenvalues -- -0.47325 -0.40488 0.09205 0.11878 0.11878
|
|
1 1 Si 1S 0.00000 -0.00795 0.01691 0.00000 0.00000
|
|
2 2S 0.00000 0.01769 -0.04316 0.00000 0.00000
|
|
3 3S 0.00000 -0.04217 0.08678 0.00000 0.00000
|
|
4 4S 0.00000 -0.00223 -0.06805 0.00000 0.00000
|
|
5 5S 0.00000 -0.13357 -0.04676 0.00000 0.00000
|
|
6 6S 0.00000 -0.06804 4.99783 0.00000 0.00000
|
|
7 7PX 0.11662 0.00000 0.00000 0.00000 -0.03863
|
|
8 7PY 0.00000 0.00000 0.00000 0.03863 0.00000
|
|
9 7PZ 0.00000 -0.16252 0.01989 0.00000 0.00000
|
|
10 8PX 0.01008 0.00000 0.00000 0.00000 -0.00497
|
|
11 8PY 0.00000 0.00000 0.00000 0.00497 0.00000
|
|
12 8PZ 0.00000 -0.01429 -0.01029 0.00000 0.00000
|
|
13 9PX -0.13698 0.00000 0.00000 0.00000 0.05045
|
|
14 9PY 0.00000 0.00000 0.00000 -0.05045 0.00000
|
|
15 9PZ 0.00000 0.18907 0.11467 0.00000 0.00000
|
|
16 10PX -0.16016 0.00000 0.00000 0.00000 0.20094
|
|
17 10PY 0.00000 0.00000 0.00000 -0.20094 0.00000
|
|
18 10PZ 0.00000 0.26447 -1.26335 0.00000 0.00000
|
|
19 11PX -0.03081 0.00000 0.00000 0.00000 1.23200
|
|
20 11PY 0.00000 0.00000 0.00000 -1.23200 0.00000
|
|
21 11PZ 0.00000 0.06379 -2.81915 0.00000 0.00000
|
|
22 12D 0 0.00000 -0.03657 0.85864 0.00000 0.00000
|
|
23 12D+1 -0.00916 0.00000 0.00000 0.00000 0.06103
|
|
24 12D-1 0.00000 0.00000 0.00000 -0.06103 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.19644 0.00000
|
|
26 12D-2 0.01828 0.00000 0.00000 0.00000 -0.19644
|
|
27 13D 0 0.00000 -0.04719 0.07067 0.00000 0.00000
|
|
28 13D+1 -0.02462 0.00000 0.00000 0.00000 -0.06835
|
|
29 13D-1 0.00000 0.00000 0.00000 0.06835 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 -0.04828 0.00000
|
|
31 13D-2 0.03089 0.00000 0.00000 0.00000 0.04828
|
|
32 14D 0 0.00000 -0.02645 -0.03416 0.00000 0.00000
|
|
33 14D+1 -0.01918 0.00000 0.00000 0.00000 -0.02832
|
|
34 14D-1 0.00000 0.00000 0.00000 0.02832 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 -0.01995 0.00000
|
|
36 14D-2 0.02334 0.00000 0.00000 0.00000 0.01995
|
|
37 15F 0 0.00000 0.00989 -0.18116 0.00000 0.00000
|
|
38 15F+1 -0.00035 0.00000 0.00000 0.00000 -0.00271
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00271 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.02802 0.00000
|
|
41 15F-2 -0.00036 0.00000 0.00000 0.00000 -0.02802
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00102 0.01138 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00317 0.00946 0.00000 0.00000
|
|
45 16F+1 0.00373 0.00000 0.00000 0.00000 0.00678
|
|
46 16F-1 0.00000 0.00000 0.00000 -0.00678 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 -0.01001 0.00000
|
|
48 16F-2 0.00657 0.00000 0.00000 0.00000 0.01001
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 -0.00509 0.00103 0.00000 0.00000
|
|
51 17G 0 0.00000 -0.00183 0.02277 0.00000 0.00000
|
|
52 17G+1 0.00123 0.00000 0.00000 0.00000 0.00076
|
|
53 17G-1 0.00000 0.00000 0.00000 -0.00076 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00067 0.00000
|
|
55 17G-2 0.00021 0.00000 0.00000 0.00000 -0.00067
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 -0.00064 0.00400 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00494 0.00000
|
|
59 17G-4 0.00149 0.00000 0.00000 0.00000 0.00494
|
|
60 2 Si 1S 0.00000 -0.00795 -0.01691 0.00000 0.00000
|
|
61 2S 0.00000 0.01769 0.04316 0.00000 0.00000
|
|
62 3S 0.00000 -0.04217 -0.08678 0.00000 0.00000
|
|
63 4S 0.00000 -0.00223 0.06805 0.00000 0.00000
|
|
64 5S 0.00000 -0.13357 0.04676 0.00000 0.00000
|
|
65 6S 0.00000 -0.06804 -4.99783 0.00000 0.00000
|
|
66 7PX -0.11662 0.00000 0.00000 0.00000 -0.03863
|
|
67 7PY 0.00000 0.00000 0.00000 0.03863 0.00000
|
|
68 7PZ 0.00000 0.16252 0.01989 0.00000 0.00000
|
|
69 8PX -0.01008 0.00000 0.00000 0.00000 -0.00497
|
|
70 8PY 0.00000 0.00000 0.00000 0.00497 0.00000
|
|
71 8PZ 0.00000 0.01429 -0.01029 0.00000 0.00000
|
|
72 9PX 0.13698 0.00000 0.00000 0.00000 0.05045
|
|
73 9PY 0.00000 0.00000 0.00000 -0.05045 0.00000
|
|
74 9PZ 0.00000 -0.18907 0.11467 0.00000 0.00000
|
|
75 10PX 0.16016 0.00000 0.00000 0.00000 0.20094
|
|
76 10PY 0.00000 0.00000 0.00000 -0.20094 0.00000
|
|
77 10PZ 0.00000 -0.26447 -1.26335 0.00000 0.00000
|
|
78 11PX 0.03081 0.00000 0.00000 0.00000 1.23200
|
|
79 11PY 0.00000 0.00000 0.00000 -1.23200 0.00000
|
|
80 11PZ 0.00000 -0.06379 -2.81915 0.00000 0.00000
|
|
81 12D 0 0.00000 -0.03657 -0.85864 0.00000 0.00000
|
|
82 12D+1 -0.00916 0.00000 0.00000 0.00000 -0.06103
|
|
83 12D-1 0.00000 0.00000 0.00000 0.06103 0.00000
|
|
84 12D+2 0.00000 0.00000 0.00000 -0.19644 0.00000
|
|
85 12D-2 0.01828 0.00000 0.00000 0.00000 0.19644
|
|
86 13D 0 0.00000 -0.04719 -0.07067 0.00000 0.00000
|
|
87 13D+1 -0.02462 0.00000 0.00000 0.00000 0.06835
|
|
88 13D-1 0.00000 0.00000 0.00000 -0.06835 0.00000
|
|
89 13D+2 0.00000 0.00000 0.00000 0.04828 0.00000
|
|
90 13D-2 0.03089 0.00000 0.00000 0.00000 -0.04828
|
|
91 14D 0 0.00000 -0.02645 0.03416 0.00000 0.00000
|
|
92 14D+1 -0.01918 0.00000 0.00000 0.00000 0.02832
|
|
93 14D-1 0.00000 0.00000 0.00000 -0.02832 0.00000
|
|
94 14D+2 0.00000 0.00000 0.00000 0.01995 0.00000
|
|
95 14D-2 0.02334 0.00000 0.00000 0.00000 -0.01995
|
|
96 15F 0 0.00000 -0.00989 -0.18116 0.00000 0.00000
|
|
97 15F+1 0.00035 0.00000 0.00000 0.00000 -0.00271
|
|
98 15F-1 0.00000 0.00000 0.00000 0.00271 0.00000
|
|
99 15F+2 0.00000 0.00000 0.00000 0.02802 0.00000
|
|
100 15F-2 0.00036 0.00000 0.00000 0.00000 -0.02802
|
|
101 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 15F-3 0.00000 -0.00102 0.01138 0.00000 0.00000
|
|
103 16F 0 0.00000 -0.00317 0.00946 0.00000 0.00000
|
|
104 16F+1 -0.00373 0.00000 0.00000 0.00000 0.00678
|
|
105 16F-1 0.00000 0.00000 0.00000 -0.00678 0.00000
|
|
106 16F+2 0.00000 0.00000 0.00000 -0.01001 0.00000
|
|
107 16F-2 -0.00657 0.00000 0.00000 0.00000 0.01001
|
|
108 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 16F-3 0.00000 0.00509 0.00103 0.00000 0.00000
|
|
110 17G 0 0.00000 -0.00183 -0.02277 0.00000 0.00000
|
|
111 17G+1 0.00123 0.00000 0.00000 0.00000 -0.00076
|
|
112 17G-1 0.00000 0.00000 0.00000 0.00076 0.00000
|
|
113 17G+2 0.00000 0.00000 0.00000 -0.00067 0.00000
|
|
114 17G-2 0.00021 0.00000 0.00000 0.00000 0.00067
|
|
115 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 17G-3 0.00000 -0.00064 -0.00400 0.00000 0.00000
|
|
117 17G+4 0.00000 0.00000 0.00000 -0.00494 0.00000
|
|
118 17G-4 0.00149 0.00000 0.00000 0.00000 -0.00494
|
|
119 3 H 1S 0.00000 0.01742 0.00102 0.02231 0.00000
|
|
120 2S 0.00000 0.04545 -0.00127 0.05379 0.00000
|
|
121 3S 0.00000 0.09354 0.04046 0.20494 0.00000
|
|
122 4S 0.00000 0.06038 -0.07260 1.29144 0.00000
|
|
123 5PX -0.00033 0.00000 0.00000 0.00000 0.00134
|
|
124 5PY 0.00000 -0.00073 0.00051 -0.00316 0.00000
|
|
125 5PZ 0.00000 0.00031 -0.00085 -0.00056 0.00000
|
|
126 6PX -0.00164 0.00000 0.00000 0.00000 0.00206
|
|
127 6PY 0.00000 -0.00280 -0.00710 0.01254 0.00000
|
|
128 6PZ 0.00000 0.00176 -0.00429 0.00986 0.00000
|
|
129 7PX -0.00204 0.00000 0.00000 0.00000 0.03400
|
|
130 7PY 0.00000 -0.01210 -0.00214 -0.06271 0.00000
|
|
131 7PZ 0.00000 0.00091 -0.01756 -0.01538 0.00000
|
|
132 8D 0 0.00000 -0.00009 0.00006 -0.00041 0.00000
|
|
133 8D+1 -0.00001 0.00000 0.00000 0.00000 0.00024
|
|
134 8D-1 0.00000 -0.00001 0.00029 0.00022 0.00000
|
|
135 8D+2 0.00000 -0.00010 0.00012 -0.00023 0.00000
|
|
136 8D-2 0.00008 0.00000 0.00000 0.00000 0.00038
|
|
137 9D 0 0.00000 -0.00117 -0.00159 0.00061 0.00000
|
|
138 9D+1 0.00001 0.00000 0.00000 0.00000 -0.00259
|
|
139 9D-1 0.00000 -0.00034 -0.00103 -0.00177 0.00000
|
|
140 9D+2 0.00000 -0.00083 -0.00321 0.00048 0.00000
|
|
141 9D-2 0.00065 0.00000 0.00000 0.00000 -0.00340
|
|
142 10F 0 0.00000 0.00000 -0.00039 0.00012 0.00000
|
|
143 10F+1 0.00008 0.00000 0.00000 0.00000 0.00004
|
|
144 10F-1 0.00000 0.00018 0.00033 -0.00002 0.00000
|
|
145 10F+2 0.00000 -0.00008 -0.00064 -0.00028 0.00000
|
|
146 10F-2 0.00003 0.00000 0.00000 0.00000 0.00002
|
|
147 10F+3 0.00019 0.00000 0.00000 0.00000 0.00017
|
|
148 10F-3 0.00000 -0.00001 0.00033 -0.00018 0.00000
|
|
149 4 H 1S 0.03765 0.01742 0.00102 -0.01115 0.01932
|
|
150 2S 0.09902 0.04545 -0.00127 -0.02689 0.04658
|
|
151 3S 0.17704 0.09354 0.04046 -0.10247 0.17748
|
|
152 4S 0.09035 0.06038 -0.07260 -0.64572 1.11842
|
|
153 5PX 0.00120 0.00063 -0.00044 -0.00079 0.00270
|
|
154 5PY 0.00088 0.00036 -0.00025 -0.00179 0.00079
|
|
155 5PZ -0.00064 0.00031 -0.00085 0.00028 -0.00048
|
|
156 6PX 0.00417 0.00243 0.00615 0.00632 -0.00889
|
|
157 6PY 0.00335 0.00140 0.00355 0.00159 -0.00632
|
|
158 6PZ -0.00253 0.00176 -0.00429 -0.00493 0.00854
|
|
159 7PX 0.01010 0.01048 0.00185 -0.01243 0.05553
|
|
160 7PY 0.00701 0.00605 0.00107 -0.04118 0.01243
|
|
161 7PZ -0.00518 0.00091 -0.01756 0.00769 -0.01332
|
|
162 8D 0 -0.00016 -0.00009 0.00006 0.00020 -0.00035
|
|
163 8D+1 -0.00027 0.00001 -0.00025 0.00020 -0.00011
|
|
164 8D-1 -0.00015 0.00001 -0.00014 -0.00013 -0.00020
|
|
165 8D+2 0.00018 0.00005 -0.00006 -0.00035 -0.00007
|
|
166 8D-2 0.00038 0.00009 -0.00010 0.00007 0.00027
|
|
167 9D 0 0.00003 -0.00117 -0.00159 -0.00031 0.00053
|
|
168 9D+1 -0.00029 0.00029 0.00089 -0.00189 0.00068
|
|
169 9D-1 -0.00017 0.00017 0.00051 0.00150 0.00189
|
|
170 9D+2 -0.00022 0.00042 0.00161 0.00267 0.00127
|
|
171 9D-2 0.00027 0.00072 0.00278 -0.00127 -0.00121
|
|
172 10F 0 -0.00007 0.00000 -0.00039 -0.00006 0.00010
|
|
173 10F+1 0.00011 -0.00016 -0.00028 0.00001 0.00002
|
|
174 10F-1 0.00002 -0.00009 -0.00016 -0.00004 -0.00001
|
|
175 10F+2 0.00006 0.00004 0.00032 -0.00009 0.00011
|
|
176 10F-2 0.00013 0.00007 0.00055 -0.00011 0.00021
|
|
177 10F+3 -0.00009 0.00000 0.00000 -0.00015 -0.00009
|
|
178 10F-3 -0.00013 -0.00001 0.00033 0.00009 -0.00016
|
|
179 5 H 1S -0.03765 0.01742 0.00102 -0.01115 -0.01932
|
|
180 2S -0.09902 0.04545 -0.00127 -0.02689 -0.04658
|
|
181 3S -0.17704 0.09354 0.04046 -0.10247 -0.17748
|
|
182 4S -0.09035 0.06038 -0.07260 -0.64572 -1.11842
|
|
183 5PX 0.00120 -0.00063 0.00044 0.00079 0.00270
|
|
184 5PY -0.00088 0.00036 -0.00025 -0.00179 -0.00079
|
|
185 5PZ 0.00064 0.00031 -0.00085 0.00028 0.00048
|
|
186 6PX 0.00417 -0.00243 -0.00615 -0.00632 -0.00889
|
|
187 6PY -0.00335 0.00140 0.00355 0.00159 0.00632
|
|
188 6PZ 0.00253 0.00176 -0.00429 -0.00493 -0.00854
|
|
189 7PX 0.01010 -0.01048 -0.00185 0.01243 0.05553
|
|
190 7PY -0.00701 0.00605 0.00107 -0.04118 -0.01243
|
|
191 7PZ 0.00518 0.00091 -0.01756 0.00769 0.01332
|
|
192 8D 0 0.00016 -0.00009 0.00006 0.00020 0.00035
|
|
193 8D+1 -0.00027 -0.00001 0.00025 -0.00020 -0.00011
|
|
194 8D-1 0.00015 0.00001 -0.00014 -0.00013 0.00020
|
|
195 8D+2 -0.00018 0.00005 -0.00006 -0.00035 0.00007
|
|
196 8D-2 0.00038 -0.00009 0.00010 -0.00007 0.00027
|
|
197 9D 0 -0.00003 -0.00117 -0.00159 -0.00031 -0.00053
|
|
198 9D+1 -0.00029 -0.00029 -0.00089 0.00189 0.00068
|
|
199 9D-1 0.00017 0.00017 0.00051 0.00150 -0.00189
|
|
200 9D+2 0.00022 0.00042 0.00161 0.00267 -0.00127
|
|
201 9D-2 0.00027 -0.00072 -0.00278 0.00127 -0.00121
|
|
202 10F 0 0.00007 0.00000 -0.00039 -0.00006 -0.00010
|
|
203 10F+1 0.00011 0.00016 0.00028 -0.00001 0.00002
|
|
204 10F-1 -0.00002 -0.00009 -0.00016 -0.00004 0.00001
|
|
205 10F+2 -0.00006 0.00004 0.00032 -0.00009 -0.00011
|
|
206 10F-2 0.00013 -0.00007 -0.00055 0.00011 0.00021
|
|
207 10F+3 -0.00009 0.00000 0.00000 0.00015 -0.00009
|
|
208 10F-3 0.00013 -0.00001 0.00033 0.00009 0.00016
|
|
209 6 H 1S 0.00000 0.01742 -0.00102 -0.02231 0.00000
|
|
210 2S 0.00000 0.04545 0.00127 -0.05379 0.00000
|
|
211 3S 0.00000 0.09354 -0.04046 -0.20494 0.00000
|
|
212 4S 0.00000 0.06038 0.07260 -1.29144 0.00000
|
|
213 5PX 0.00033 0.00000 0.00000 0.00000 0.00134
|
|
214 5PY 0.00000 0.00073 0.00051 -0.00316 0.00000
|
|
215 5PZ 0.00000 -0.00031 -0.00085 -0.00056 0.00000
|
|
216 6PX 0.00164 0.00000 0.00000 0.00000 0.00206
|
|
217 6PY 0.00000 0.00280 -0.00710 0.01254 0.00000
|
|
218 6PZ 0.00000 -0.00176 -0.00429 0.00986 0.00000
|
|
219 7PX 0.00204 0.00000 0.00000 0.00000 0.03400
|
|
220 7PY 0.00000 0.01210 -0.00214 -0.06271 0.00000
|
|
221 7PZ 0.00000 -0.00091 -0.01756 -0.01538 0.00000
|
|
222 8D 0 0.00000 -0.00009 -0.00006 0.00041 0.00000
|
|
223 8D+1 -0.00001 0.00000 0.00000 0.00000 -0.00024
|
|
224 8D-1 0.00000 -0.00001 -0.00029 -0.00022 0.00000
|
|
225 8D+2 0.00000 -0.00010 -0.00012 0.00023 0.00000
|
|
226 8D-2 0.00008 0.00000 0.00000 0.00000 -0.00038
|
|
227 9D 0 0.00000 -0.00117 0.00159 -0.00061 0.00000
|
|
228 9D+1 0.00001 0.00000 0.00000 0.00000 0.00259
|
|
229 9D-1 0.00000 -0.00034 0.00103 0.00177 0.00000
|
|
230 9D+2 0.00000 -0.00083 0.00321 -0.00048 0.00000
|
|
231 9D-2 0.00065 0.00000 0.00000 0.00000 0.00340
|
|
232 10F 0 0.00000 0.00000 -0.00039 0.00012 0.00000
|
|
233 10F+1 -0.00008 0.00000 0.00000 0.00000 0.00004
|
|
234 10F-1 0.00000 -0.00018 0.00033 -0.00002 0.00000
|
|
235 10F+2 0.00000 0.00008 -0.00064 -0.00028 0.00000
|
|
236 10F-2 -0.00003 0.00000 0.00000 0.00000 0.00002
|
|
237 10F+3 -0.00019 0.00000 0.00000 0.00000 0.00017
|
|
238 10F-3 0.00000 0.00001 0.00033 -0.00018 0.00000
|
|
239 7 H 1S -0.03765 0.01742 -0.00102 0.01115 0.01932
|
|
240 2S -0.09902 0.04545 0.00127 0.02689 0.04658
|
|
241 3S -0.17704 0.09354 -0.04046 0.10247 0.17748
|
|
242 4S -0.09035 0.06038 0.07260 0.64572 1.11842
|
|
243 5PX -0.00120 0.00063 0.00044 0.00079 0.00270
|
|
244 5PY 0.00088 -0.00036 -0.00025 -0.00179 -0.00079
|
|
245 5PZ -0.00064 -0.00031 -0.00085 0.00028 0.00048
|
|
246 6PX -0.00417 0.00243 -0.00615 -0.00632 -0.00889
|
|
247 6PY 0.00335 -0.00140 0.00355 0.00159 0.00632
|
|
248 6PZ -0.00253 -0.00176 -0.00429 -0.00493 -0.00854
|
|
249 7PX -0.01010 0.01048 -0.00185 0.01243 0.05553
|
|
250 7PY 0.00701 -0.00605 0.00107 -0.04118 -0.01243
|
|
251 7PZ -0.00518 -0.00091 -0.01756 0.00769 0.01332
|
|
252 8D 0 0.00016 -0.00009 -0.00006 -0.00020 -0.00035
|
|
253 8D+1 -0.00027 -0.00001 -0.00025 0.00020 0.00011
|
|
254 8D-1 0.00015 0.00001 0.00014 0.00013 -0.00020
|
|
255 8D+2 -0.00018 0.00005 0.00006 0.00035 -0.00007
|
|
256 8D-2 0.00038 -0.00009 -0.00010 0.00007 -0.00027
|
|
257 9D 0 -0.00003 -0.00117 0.00159 0.00031 0.00053
|
|
258 9D+1 -0.00029 -0.00029 0.00089 -0.00189 -0.00068
|
|
259 9D-1 0.00017 0.00017 -0.00051 -0.00150 0.00189
|
|
260 9D+2 0.00022 0.00042 -0.00161 -0.00267 0.00127
|
|
261 9D-2 0.00027 -0.00072 0.00278 -0.00127 0.00121
|
|
262 10F 0 -0.00007 0.00000 -0.00039 -0.00006 -0.00010
|
|
263 10F+1 -0.00011 -0.00016 0.00028 -0.00001 0.00002
|
|
264 10F-1 0.00002 0.00009 -0.00016 -0.00004 0.00001
|
|
265 10F+2 0.00006 -0.00004 0.00032 -0.00009 -0.00011
|
|
266 10F-2 -0.00013 0.00007 -0.00055 0.00011 0.00021
|
|
267 10F+3 0.00009 0.00000 0.00000 0.00015 -0.00009
|
|
268 10F-3 -0.00013 0.00001 0.00033 0.00009 0.00016
|
|
269 8 H 1S 0.03765 0.01742 -0.00102 0.01115 -0.01932
|
|
270 2S 0.09902 0.04545 0.00127 0.02689 -0.04658
|
|
271 3S 0.17704 0.09354 -0.04046 0.10247 -0.17748
|
|
272 4S 0.09035 0.06038 0.07260 0.64572 -1.11842
|
|
273 5PX -0.00120 -0.00063 -0.00044 -0.00079 0.00270
|
|
274 5PY -0.00088 -0.00036 -0.00025 -0.00179 0.00079
|
|
275 5PZ 0.00064 -0.00031 -0.00085 0.00028 -0.00048
|
|
276 6PX -0.00417 -0.00243 0.00615 0.00632 -0.00889
|
|
277 6PY -0.00335 -0.00140 0.00355 0.00159 -0.00632
|
|
278 6PZ 0.00253 -0.00176 -0.00429 -0.00493 0.00854
|
|
279 7PX -0.01010 -0.01048 0.00185 -0.01243 0.05553
|
|
280 7PY -0.00701 -0.00605 0.00107 -0.04118 0.01243
|
|
281 7PZ 0.00518 -0.00091 -0.01756 0.00769 -0.01332
|
|
282 8D 0 -0.00016 -0.00009 -0.00006 -0.00020 0.00035
|
|
283 8D+1 -0.00027 0.00001 0.00025 -0.00020 0.00011
|
|
284 8D-1 -0.00015 0.00001 0.00014 0.00013 0.00020
|
|
285 8D+2 0.00018 0.00005 0.00006 0.00035 0.00007
|
|
286 8D-2 0.00038 0.00009 0.00010 -0.00007 -0.00027
|
|
287 9D 0 0.00003 -0.00117 0.00159 0.00031 -0.00053
|
|
288 9D+1 -0.00029 0.00029 -0.00089 0.00189 -0.00068
|
|
289 9D-1 -0.00017 0.00017 -0.00051 -0.00150 -0.00189
|
|
290 9D+2 -0.00022 0.00042 -0.00161 -0.00267 -0.00127
|
|
291 9D-2 0.00027 0.00072 -0.00278 0.00127 0.00121
|
|
292 10F 0 0.00007 0.00000 -0.00039 -0.00006 0.00010
|
|
293 10F+1 -0.00011 0.00016 -0.00028 0.00001 0.00002
|
|
294 10F-1 -0.00002 0.00009 -0.00016 -0.00004 -0.00001
|
|
295 10F+2 -0.00006 -0.00004 0.00032 -0.00009 0.00011
|
|
296 10F-2 -0.00013 -0.00007 0.00055 -0.00011 0.00021
|
|
297 10F+3 0.00009 0.00000 0.00000 -0.00015 -0.00009
|
|
298 10F-3 0.00013 0.00001 0.00033 0.00009 -0.00016
|
|
21 22 23 24 25
|
|
(A1G)--V (EG)--V (EG)--V (A1G)--V (EU)--V
|
|
Eigenvalues -- 0.12094 0.13664 0.13664 0.16896 0.18641
|
|
1 1 Si 1S 0.01799 0.00000 0.00000 -0.01100 0.00000
|
|
2 2S -0.04116 0.00000 0.00000 0.02624 0.00000
|
|
3 3S 0.09994 0.00000 0.00000 -0.06004 0.00000
|
|
4 4S -0.16510 0.00000 0.00000 0.21078 0.00000
|
|
5 5S 1.06354 0.00000 0.00000 -0.95508 0.00000
|
|
6 6S 2.15048 0.00000 0.00000 0.10473 0.00000
|
|
7 7PX 0.00000 0.00000 -0.03338 0.00000 0.00000
|
|
8 7PY 0.00000 -0.03338 0.00000 0.00000 -0.09640
|
|
9 7PZ -0.01784 0.00000 0.00000 0.05497 0.00000
|
|
10 8PX 0.00000 0.00000 -0.00555 0.00000 0.00000
|
|
11 8PY 0.00000 -0.00555 0.00000 0.00000 -0.00988
|
|
12 8PZ -0.00130 0.00000 0.00000 0.00329 0.00000
|
|
13 9PX 0.00000 0.00000 0.05755 0.00000 0.00000
|
|
14 9PY 0.00000 0.05755 0.00000 0.00000 0.07834
|
|
15 9PZ 0.02366 0.00000 0.00000 -0.06215 0.00000
|
|
16 10PX 0.00000 0.00000 0.20368 0.00000 0.00000
|
|
17 10PY 0.00000 0.20368 0.00000 0.00000 1.48291
|
|
18 10PZ 0.09612 0.00000 0.00000 -0.87265 0.00000
|
|
19 11PX 0.00000 0.00000 2.70696 0.00000 0.00000
|
|
20 11PY 0.00000 2.70696 0.00000 0.00000 -0.59409
|
|
21 11PZ 1.12555 0.00000 0.00000 1.06068 0.00000
|
|
22 12D 0 -0.22938 0.00000 0.00000 -0.27198 0.00000
|
|
23 12D+1 0.00000 0.00000 0.05096 0.00000 0.00000
|
|
24 12D-1 0.00000 0.05096 0.00000 0.00000 -0.08621
|
|
25 12D+2 0.00000 -0.18501 0.00000 0.00000 -0.16440
|
|
26 12D-2 0.00000 0.00000 -0.18501 0.00000 0.00000
|
|
27 13D 0 0.03321 0.00000 0.00000 0.17925 0.00000
|
|
28 13D+1 0.00000 0.00000 0.02194 0.00000 0.00000
|
|
29 13D-1 0.00000 0.02194 0.00000 0.00000 0.18339
|
|
30 13D+2 0.00000 0.04899 0.00000 0.00000 -0.24237
|
|
31 13D-2 0.00000 0.00000 0.04899 0.00000 0.00000
|
|
32 14D 0 0.02023 0.00000 0.00000 0.00587 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00206 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00206 0.00000 0.00000 -0.04909
|
|
35 14D+2 0.00000 0.02094 0.00000 0.00000 0.02015
|
|
36 14D-2 0.00000 0.00000 0.02094 0.00000 0.00000
|
|
37 15F 0 0.02696 0.00000 0.00000 0.11976 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00736 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00736 0.00000 0.00000 -0.05658
|
|
40 15F+2 0.00000 -0.04559 0.00000 0.00000 -0.07353
|
|
41 15F-2 0.00000 0.00000 -0.04559 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 -0.06946 0.00000 0.00000 -0.02374 0.00000
|
|
44 16F 0 -0.02201 0.00000 0.00000 0.00113 0.00000
|
|
45 16F+1 0.00000 0.00000 -0.00265 0.00000 0.00000
|
|
46 16F-1 0.00000 -0.00265 0.00000 0.00000 -0.00224
|
|
47 16F+2 0.00000 0.00968 0.00000 0.00000 -0.02826
|
|
48 16F-2 0.00000 0.00000 0.00968 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 -0.00471 0.00000 0.00000 0.04390 0.00000
|
|
51 17G 0 -0.00184 0.00000 0.00000 0.00177 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00203 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00203 0.00000 0.00000 -0.02391
|
|
54 17G+2 0.00000 0.00030 0.00000 0.00000 0.00576
|
|
55 17G-2 0.00000 0.00000 0.00030 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00174 0.00000 0.00000 0.01324 0.00000
|
|
58 17G+4 0.00000 -0.00315 0.00000 0.00000 0.02697
|
|
59 17G-4 0.00000 0.00000 0.00315 0.00000 0.00000
|
|
60 2 Si 1S 0.01799 0.00000 0.00000 -0.01100 0.00000
|
|
61 2S -0.04116 0.00000 0.00000 0.02624 0.00000
|
|
62 3S 0.09994 0.00000 0.00000 -0.06004 0.00000
|
|
63 4S -0.16510 0.00000 0.00000 0.21078 0.00000
|
|
64 5S 1.06354 0.00000 0.00000 -0.95508 0.00000
|
|
65 6S 2.15048 0.00000 0.00000 0.10473 0.00000
|
|
66 7PX 0.00000 0.00000 0.03338 0.00000 0.00000
|
|
67 7PY 0.00000 0.03338 0.00000 0.00000 -0.09640
|
|
68 7PZ 0.01784 0.00000 0.00000 -0.05497 0.00000
|
|
69 8PX 0.00000 0.00000 0.00555 0.00000 0.00000
|
|
70 8PY 0.00000 0.00555 0.00000 0.00000 -0.00988
|
|
71 8PZ 0.00130 0.00000 0.00000 -0.00329 0.00000
|
|
72 9PX 0.00000 0.00000 -0.05755 0.00000 0.00000
|
|
73 9PY 0.00000 -0.05755 0.00000 0.00000 0.07834
|
|
74 9PZ -0.02366 0.00000 0.00000 0.06215 0.00000
|
|
75 10PX 0.00000 0.00000 -0.20368 0.00000 0.00000
|
|
76 10PY 0.00000 -0.20368 0.00000 0.00000 1.48291
|
|
77 10PZ -0.09612 0.00000 0.00000 0.87265 0.00000
|
|
78 11PX 0.00000 0.00000 -2.70696 0.00000 0.00000
|
|
79 11PY 0.00000 -2.70696 0.00000 0.00000 -0.59409
|
|
80 11PZ -1.12555 0.00000 0.00000 -1.06068 0.00000
|
|
81 12D 0 -0.22938 0.00000 0.00000 -0.27198 0.00000
|
|
82 12D+1 0.00000 0.00000 0.05096 0.00000 0.00000
|
|
83 12D-1 0.00000 0.05096 0.00000 0.00000 0.08621
|
|
84 12D+2 0.00000 -0.18501 0.00000 0.00000 0.16440
|
|
85 12D-2 0.00000 0.00000 -0.18501 0.00000 0.00000
|
|
86 13D 0 0.03321 0.00000 0.00000 0.17925 0.00000
|
|
87 13D+1 0.00000 0.00000 0.02194 0.00000 0.00000
|
|
88 13D-1 0.00000 0.02194 0.00000 0.00000 -0.18339
|
|
89 13D+2 0.00000 0.04899 0.00000 0.00000 0.24237
|
|
90 13D-2 0.00000 0.00000 0.04899 0.00000 0.00000
|
|
91 14D 0 0.02023 0.00000 0.00000 0.00587 0.00000
|
|
92 14D+1 0.00000 0.00000 0.00206 0.00000 0.00000
|
|
93 14D-1 0.00000 0.00206 0.00000 0.00000 0.04909
|
|
94 14D+2 0.00000 0.02094 0.00000 0.00000 -0.02015
|
|
95 14D-2 0.00000 0.00000 0.02094 0.00000 0.00000
|
|
96 15F 0 -0.02696 0.00000 0.00000 -0.11976 0.00000
|
|
97 15F+1 0.00000 0.00000 -0.00736 0.00000 0.00000
|
|
98 15F-1 0.00000 -0.00736 0.00000 0.00000 -0.05658
|
|
99 15F+2 0.00000 0.04559 0.00000 0.00000 -0.07353
|
|
100 15F-2 0.00000 0.00000 0.04559 0.00000 0.00000
|
|
101 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 15F-3 0.06946 0.00000 0.00000 0.02374 0.00000
|
|
103 16F 0 0.02201 0.00000 0.00000 -0.00113 0.00000
|
|
104 16F+1 0.00000 0.00000 0.00265 0.00000 0.00000
|
|
105 16F-1 0.00000 0.00265 0.00000 0.00000 -0.00224
|
|
106 16F+2 0.00000 -0.00968 0.00000 0.00000 -0.02826
|
|
107 16F-2 0.00000 0.00000 -0.00968 0.00000 0.00000
|
|
108 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 16F-3 0.00471 0.00000 0.00000 -0.04390 0.00000
|
|
110 17G 0 -0.00184 0.00000 0.00000 0.00177 0.00000
|
|
111 17G+1 0.00000 0.00000 0.00203 0.00000 0.00000
|
|
112 17G-1 0.00000 0.00203 0.00000 0.00000 0.02391
|
|
113 17G+2 0.00000 0.00030 0.00000 0.00000 -0.00576
|
|
114 17G-2 0.00000 0.00000 0.00030 0.00000 0.00000
|
|
115 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 17G-3 0.00174 0.00000 0.00000 0.01324 0.00000
|
|
117 17G+4 0.00000 -0.00315 0.00000 0.00000 -0.02697
|
|
118 17G-4 0.00000 0.00000 0.00315 0.00000 0.00000
|
|
119 3 H 1S -0.00380 -0.00770 0.00000 -0.00895 0.00187
|
|
120 2S -0.01659 -0.03155 0.00000 -0.00316 -0.00331
|
|
121 3S -0.11932 -0.04867 0.00000 0.03176 -0.57100
|
|
122 4S -1.14284 -1.99439 0.00000 0.38819 -0.49162
|
|
123 5PX 0.00000 0.00000 0.00047 0.00000 0.00000
|
|
124 5PY 0.00181 0.00305 0.00000 -0.00026 -0.00349
|
|
125 5PZ 0.00147 0.00438 0.00000 -0.00046 -0.00272
|
|
126 6PX 0.00000 0.00000 0.01112 0.00000 0.00000
|
|
127 6PY -0.02067 -0.01842 0.00000 0.01073 0.01080
|
|
128 6PZ -0.00379 -0.01834 0.00000 0.00651 0.00435
|
|
129 7PX 0.00000 0.00000 0.01709 0.00000 0.00000
|
|
130 7PY 0.12772 0.08719 0.00000 -0.18233 0.30660
|
|
131 7PZ 0.07607 0.07075 0.00000 -0.02696 0.11952
|
|
132 8D 0 -0.00029 -0.00018 0.00000 0.00228 -0.00122
|
|
133 8D+1 0.00000 0.00000 0.00013 0.00000 0.00000
|
|
134 8D-1 0.00132 0.00008 0.00000 -0.00096 0.00304
|
|
135 8D+2 -0.00146 -0.00056 0.00000 0.00260 -0.00256
|
|
136 8D-2 0.00000 0.00000 0.00029 0.00000 0.00000
|
|
137 9D 0 0.00175 0.00036 0.00000 -0.01464 0.01423
|
|
138 9D+1 0.00000 0.00000 -0.00125 0.00000 0.00000
|
|
139 9D-1 -0.00938 -0.00045 0.00000 0.01076 -0.02748
|
|
140 9D+2 0.00967 0.00355 0.00000 -0.01942 0.03045
|
|
141 9D-2 0.00000 0.00000 -0.00322 0.00000 0.00000
|
|
142 10F 0 -0.00002 -0.00021 0.00000 0.00107 -0.00034
|
|
143 10F+1 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
144 10F-1 -0.00026 0.00030 0.00000 -0.00019 -0.00066
|
|
145 10F+2 -0.00008 -0.00015 0.00000 0.00152 -0.00031
|
|
146 10F-2 0.00000 0.00000 -0.00027 0.00000 0.00000
|
|
147 10F+3 0.00000 0.00000 0.00050 0.00000 0.00000
|
|
148 10F-3 -0.00055 -0.00008 0.00000 -0.00003 -0.00068
|
|
149 4 H 1S -0.00380 0.00385 0.00667 -0.00895 -0.00093
|
|
150 2S -0.01659 0.01578 0.02732 -0.00316 0.00166
|
|
151 3S -0.11932 0.02434 0.04215 0.03176 0.28550
|
|
152 4S -1.14284 0.99719 1.72719 0.38819 0.24581
|
|
153 5PX -0.00157 0.00112 0.00241 0.00023 -0.00221
|
|
154 5PY -0.00091 0.00111 0.00112 0.00013 0.00034
|
|
155 5PZ 0.00147 -0.00219 -0.00379 -0.00046 0.00136
|
|
156 6PX 0.01790 -0.01279 -0.01104 -0.00929 0.00734
|
|
157 6PY 0.01033 0.00374 -0.01279 -0.00536 -0.00191
|
|
158 6PZ -0.00379 0.00917 0.01588 0.00651 -0.00217
|
|
159 7PX -0.11061 0.03035 0.06966 0.15790 0.13199
|
|
160 7PY -0.06386 0.03462 0.03035 0.09117 0.07799
|
|
161 7PZ 0.07607 -0.03538 -0.06127 -0.02696 -0.05976
|
|
162 8D 0 -0.00029 0.00009 0.00016 0.00228 0.00061
|
|
163 8D+1 -0.00114 -0.00002 0.00009 0.00083 0.00163
|
|
164 8D-1 -0.00066 0.00012 -0.00002 0.00048 0.00021
|
|
165 8D+2 0.00073 0.00008 -0.00036 -0.00130 -0.00147
|
|
166 8D-2 0.00126 -0.00036 -0.00034 -0.00225 -0.00063
|
|
167 9D 0 0.00175 -0.00018 -0.00031 -0.01464 -0.00711
|
|
168 9D+1 0.00812 0.00035 -0.00065 -0.00932 -0.01353
|
|
169 9D-1 0.00469 -0.00105 0.00035 -0.00538 -0.00404
|
|
170 9D+2 -0.00483 -0.00153 0.00293 0.00971 0.01280
|
|
171 9D-2 -0.00837 0.00293 0.00186 0.01682 0.01019
|
|
172 10F 0 -0.00002 0.00010 0.00018 0.00107 0.00017
|
|
173 10F+1 0.00023 0.00010 0.00024 0.00016 -0.00034
|
|
174 10F-1 0.00013 0.00012 0.00010 0.00009 -0.00007
|
|
175 10F+2 0.00004 -0.00024 0.00005 -0.00076 -0.00009
|
|
176 10F-2 0.00007 0.00005 -0.00018 -0.00131 -0.00013
|
|
177 10F+3 0.00000 0.00044 -0.00025 0.00000 0.00000
|
|
178 10F-3 -0.00055 0.00004 0.00007 -0.00003 0.00034
|
|
179 5 H 1S -0.00380 0.00385 -0.00667 -0.00895 -0.00093
|
|
180 2S -0.01659 0.01578 -0.02732 -0.00316 0.00166
|
|
181 3S -0.11932 0.02434 -0.04215 0.03176 0.28550
|
|
182 4S -1.14284 0.99719 -1.72719 0.38819 0.24581
|
|
183 5PX 0.00157 -0.00112 0.00241 -0.00023 0.00221
|
|
184 5PY -0.00091 0.00111 -0.00112 0.00013 0.00034
|
|
185 5PZ 0.00147 -0.00219 0.00379 -0.00046 0.00136
|
|
186 6PX -0.01790 0.01279 -0.01104 0.00929 -0.00734
|
|
187 6PY 0.01033 0.00374 0.01279 -0.00536 -0.00191
|
|
188 6PZ -0.00379 0.00917 -0.01588 0.00651 -0.00217
|
|
189 7PX 0.11061 -0.03035 0.06966 -0.15790 -0.13199
|
|
190 7PY -0.06386 0.03462 -0.03035 0.09117 0.07799
|
|
191 7PZ 0.07607 -0.03538 0.06127 -0.02696 -0.05976
|
|
192 8D 0 -0.00029 0.00009 -0.00016 0.00228 0.00061
|
|
193 8D+1 0.00114 0.00002 0.00009 -0.00083 -0.00163
|
|
194 8D-1 -0.00066 0.00012 0.00002 0.00048 0.00021
|
|
195 8D+2 0.00073 0.00008 0.00036 -0.00130 -0.00147
|
|
196 8D-2 -0.00126 0.00036 -0.00034 0.00225 0.00063
|
|
197 9D 0 0.00175 -0.00018 0.00031 -0.01464 -0.00711
|
|
198 9D+1 -0.00812 -0.00035 -0.00065 0.00932 0.01353
|
|
199 9D-1 0.00469 -0.00105 -0.00035 -0.00538 -0.00404
|
|
200 9D+2 -0.00483 -0.00153 -0.00293 0.00971 0.01280
|
|
201 9D-2 0.00837 -0.00293 0.00186 -0.01682 -0.01019
|
|
202 10F 0 -0.00002 0.00010 -0.00018 0.00107 0.00017
|
|
203 10F+1 -0.00023 -0.00010 0.00024 -0.00016 0.00034
|
|
204 10F-1 0.00013 0.00012 -0.00010 0.00009 -0.00007
|
|
205 10F+2 0.00004 -0.00024 -0.00005 -0.00076 -0.00009
|
|
206 10F-2 -0.00007 -0.00005 -0.00018 0.00131 0.00013
|
|
207 10F+3 0.00000 -0.00044 -0.00025 0.00000 0.00000
|
|
208 10F-3 -0.00055 0.00004 -0.00007 -0.00003 0.00034
|
|
209 6 H 1S -0.00380 -0.00770 0.00000 -0.00895 -0.00187
|
|
210 2S -0.01659 -0.03155 0.00000 -0.00316 0.00331
|
|
211 3S -0.11932 -0.04867 0.00000 0.03176 0.57100
|
|
212 4S -1.14284 -1.99439 0.00000 0.38819 0.49162
|
|
213 5PX 0.00000 0.00000 -0.00047 0.00000 0.00000
|
|
214 5PY -0.00181 -0.00305 0.00000 0.00026 -0.00349
|
|
215 5PZ -0.00147 -0.00438 0.00000 0.00046 -0.00272
|
|
216 6PX 0.00000 0.00000 -0.01112 0.00000 0.00000
|
|
217 6PY 0.02067 0.01842 0.00000 -0.01073 0.01080
|
|
218 6PZ 0.00379 0.01834 0.00000 -0.00651 0.00435
|
|
219 7PX 0.00000 0.00000 -0.01709 0.00000 0.00000
|
|
220 7PY -0.12772 -0.08719 0.00000 0.18233 0.30660
|
|
221 7PZ -0.07607 -0.07075 0.00000 0.02696 0.11952
|
|
222 8D 0 -0.00029 -0.00018 0.00000 0.00228 0.00122
|
|
223 8D+1 0.00000 0.00000 0.00013 0.00000 0.00000
|
|
224 8D-1 0.00132 0.00008 0.00000 -0.00096 -0.00304
|
|
225 8D+2 -0.00146 -0.00056 0.00000 0.00260 0.00256
|
|
226 8D-2 0.00000 0.00000 0.00029 0.00000 0.00000
|
|
227 9D 0 0.00175 0.00036 0.00000 -0.01464 -0.01423
|
|
228 9D+1 0.00000 0.00000 -0.00125 0.00000 0.00000
|
|
229 9D-1 -0.00938 -0.00045 0.00000 0.01076 0.02748
|
|
230 9D+2 0.00967 0.00355 0.00000 -0.01942 -0.03045
|
|
231 9D-2 0.00000 0.00000 -0.00322 0.00000 0.00000
|
|
232 10F 0 0.00002 0.00021 0.00000 -0.00107 -0.00034
|
|
233 10F+1 0.00000 0.00000 -0.00006 0.00000 0.00000
|
|
234 10F-1 0.00026 -0.00030 0.00000 0.00019 -0.00066
|
|
235 10F+2 0.00008 0.00015 0.00000 -0.00152 -0.00031
|
|
236 10F-2 0.00000 0.00000 0.00027 0.00000 0.00000
|
|
237 10F+3 0.00000 0.00000 -0.00050 0.00000 0.00000
|
|
238 10F-3 0.00055 0.00008 0.00000 0.00003 -0.00068
|
|
239 7 H 1S -0.00380 0.00385 -0.00667 -0.00895 0.00093
|
|
240 2S -0.01659 0.01578 -0.02732 -0.00316 -0.00166
|
|
241 3S -0.11932 0.02434 -0.04215 0.03176 -0.28550
|
|
242 4S -1.14284 0.99719 -1.72719 0.38819 -0.24581
|
|
243 5PX -0.00157 0.00112 -0.00241 0.00023 0.00221
|
|
244 5PY 0.00091 -0.00111 0.00112 -0.00013 0.00034
|
|
245 5PZ -0.00147 0.00219 -0.00379 0.00046 0.00136
|
|
246 6PX 0.01790 -0.01279 0.01104 -0.00929 -0.00734
|
|
247 6PY -0.01033 -0.00374 -0.01279 0.00536 -0.00191
|
|
248 6PZ 0.00379 -0.00917 0.01588 -0.00651 -0.00217
|
|
249 7PX -0.11061 0.03035 -0.06966 0.15790 -0.13199
|
|
250 7PY 0.06386 -0.03462 0.03035 -0.09117 0.07799
|
|
251 7PZ -0.07607 0.03538 -0.06127 0.02696 -0.05976
|
|
252 8D 0 -0.00029 0.00009 -0.00016 0.00228 -0.00061
|
|
253 8D+1 0.00114 0.00002 0.00009 -0.00083 0.00163
|
|
254 8D-1 -0.00066 0.00012 0.00002 0.00048 -0.00021
|
|
255 8D+2 0.00073 0.00008 0.00036 -0.00130 0.00147
|
|
256 8D-2 -0.00126 0.00036 -0.00034 0.00225 -0.00063
|
|
257 9D 0 0.00175 -0.00018 0.00031 -0.01464 0.00711
|
|
258 9D+1 -0.00812 -0.00035 -0.00065 0.00932 -0.01353
|
|
259 9D-1 0.00469 -0.00105 -0.00035 -0.00538 0.00404
|
|
260 9D+2 -0.00483 -0.00153 -0.00293 0.00971 -0.01280
|
|
261 9D-2 0.00837 -0.00293 0.00186 -0.01682 0.01019
|
|
262 10F 0 0.00002 -0.00010 0.00018 -0.00107 0.00017
|
|
263 10F+1 0.00023 0.00010 -0.00024 0.00016 0.00034
|
|
264 10F-1 -0.00013 -0.00012 0.00010 -0.00009 -0.00007
|
|
265 10F+2 -0.00004 0.00024 0.00005 0.00076 -0.00009
|
|
266 10F-2 0.00007 0.00005 0.00018 -0.00131 0.00013
|
|
267 10F+3 0.00000 0.00044 0.00025 0.00000 0.00000
|
|
268 10F-3 0.00055 -0.00004 0.00007 0.00003 0.00034
|
|
269 8 H 1S -0.00380 0.00385 0.00667 -0.00895 0.00093
|
|
270 2S -0.01659 0.01578 0.02732 -0.00316 -0.00166
|
|
271 3S -0.11932 0.02434 0.04215 0.03176 -0.28550
|
|
272 4S -1.14284 0.99719 1.72719 0.38819 -0.24581
|
|
273 5PX 0.00157 -0.00112 -0.00241 -0.00023 -0.00221
|
|
274 5PY 0.00091 -0.00111 -0.00112 -0.00013 0.00034
|
|
275 5PZ -0.00147 0.00219 0.00379 0.00046 0.00136
|
|
276 6PX -0.01790 0.01279 0.01104 0.00929 0.00734
|
|
277 6PY -0.01033 -0.00374 0.01279 0.00536 -0.00191
|
|
278 6PZ 0.00379 -0.00917 -0.01588 -0.00651 -0.00217
|
|
279 7PX 0.11061 -0.03035 -0.06966 -0.15790 0.13199
|
|
280 7PY 0.06386 -0.03462 -0.03035 -0.09117 0.07799
|
|
281 7PZ -0.07607 0.03538 0.06127 0.02696 -0.05976
|
|
282 8D 0 -0.00029 0.00009 0.00016 0.00228 -0.00061
|
|
283 8D+1 -0.00114 -0.00002 0.00009 0.00083 -0.00163
|
|
284 8D-1 -0.00066 0.00012 -0.00002 0.00048 -0.00021
|
|
285 8D+2 0.00073 0.00008 -0.00036 -0.00130 0.00147
|
|
286 8D-2 0.00126 -0.00036 -0.00034 -0.00225 0.00063
|
|
287 9D 0 0.00175 -0.00018 -0.00031 -0.01464 0.00711
|
|
288 9D+1 0.00812 0.00035 -0.00065 -0.00932 0.01353
|
|
289 9D-1 0.00469 -0.00105 0.00035 -0.00538 0.00404
|
|
290 9D+2 -0.00483 -0.00153 0.00293 0.00971 -0.01280
|
|
291 9D-2 -0.00837 0.00293 0.00186 0.01682 -0.01019
|
|
292 10F 0 0.00002 -0.00010 -0.00018 -0.00107 0.00017
|
|
293 10F+1 -0.00023 -0.00010 -0.00024 -0.00016 -0.00034
|
|
294 10F-1 -0.00013 -0.00012 -0.00010 -0.00009 -0.00007
|
|
295 10F+2 -0.00004 0.00024 -0.00005 0.00076 -0.00009
|
|
296 10F-2 -0.00007 -0.00005 0.00018 0.00131 -0.00013
|
|
297 10F+3 0.00000 -0.00044 0.00025 0.00000 0.00000
|
|
298 10F-3 0.00055 -0.00004 -0.00007 0.00003 0.00034
|
|
26 27 28 29 30
|
|
(EU)--V (A2U)--V (EG)--V (EG)--V (A2U)--V
|
|
Eigenvalues -- 0.18641 0.18708 0.21921 0.21921 0.24700
|
|
1 1 Si 1S 0.00000 0.01437 0.00000 0.00000 -0.02641
|
|
2 2S 0.00000 -0.03270 0.00000 0.00000 0.04308
|
|
3 3S 0.00000 0.08021 0.00000 0.00000 -0.17423
|
|
4 4S 0.00000 -0.20217 0.00000 0.00000 -0.18493
|
|
5 5S 0.00000 0.68923 0.00000 0.00000 -0.95350
|
|
6 6S 0.00000 4.17853 0.00000 0.00000 4.20939
|
|
7 7PX -0.09640 0.00000 0.00000 -0.09829 0.00000
|
|
8 7PY 0.00000 0.00000 -0.09829 0.00000 0.00000
|
|
9 7PZ 0.00000 -0.07689 0.00000 0.00000 -0.12517
|
|
10 8PX -0.00988 0.00000 0.00000 -0.01478 0.00000
|
|
11 8PY 0.00000 0.00000 -0.01478 0.00000 0.00000
|
|
12 8PZ 0.00000 -0.01299 0.00000 0.00000 -0.02254
|
|
13 9PX 0.07834 0.00000 0.00000 0.10052 0.00000
|
|
14 9PY 0.00000 0.00000 0.10052 0.00000 0.00000
|
|
15 9PZ 0.00000 0.15032 0.00000 0.00000 0.37390
|
|
16 10PX 1.48291 0.00000 0.00000 1.81638 0.00000
|
|
17 10PY 0.00000 0.00000 1.81638 0.00000 0.00000
|
|
18 10PZ 0.00000 0.11564 0.00000 0.00000 -1.89381
|
|
19 11PX -0.59409 0.00000 0.00000 -0.70291 0.00000
|
|
20 11PY 0.00000 0.00000 -0.70291 0.00000 0.00000
|
|
21 11PZ 0.00000 0.45728 0.00000 0.00000 -3.56740
|
|
22 12D 0 0.00000 0.20865 0.00000 0.00000 1.84102
|
|
23 12D+1 -0.08621 0.00000 0.00000 0.58145 0.00000
|
|
24 12D-1 0.00000 0.00000 0.58145 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 -0.23233 0.00000 0.00000
|
|
26 12D-2 -0.16440 0.00000 0.00000 -0.23233 0.00000
|
|
27 13D 0 0.00000 -0.00400 0.00000 0.00000 0.22340
|
|
28 13D+1 0.18339 0.00000 0.00000 0.20531 0.00000
|
|
29 13D-1 0.00000 0.00000 0.20531 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 -0.33469 0.00000 0.00000
|
|
31 13D-2 -0.24237 0.00000 0.00000 -0.33469 0.00000
|
|
32 14D 0 0.00000 0.01867 0.00000 0.00000 -0.00043
|
|
33 14D+1 -0.04909 0.00000 0.00000 -0.00360 0.00000
|
|
34 14D-1 0.00000 0.00000 -0.00360 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.03385 0.00000 0.00000
|
|
36 14D-2 0.02015 0.00000 0.00000 0.03385 0.00000
|
|
37 15F 0 0.00000 -0.10949 0.00000 0.00000 -0.25554
|
|
38 15F+1 -0.05658 0.00000 0.00000 -0.11196 0.00000
|
|
39 15F-1 0.00000 0.00000 -0.11196 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 -0.13500 0.00000 0.00000
|
|
41 15F-2 -0.07353 0.00000 0.00000 -0.13500 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 -0.08757 0.00000 0.00000 0.11681
|
|
44 16F 0 0.00000 -0.00476 0.00000 0.00000 0.01480
|
|
45 16F+1 -0.00224 0.00000 0.00000 -0.00583 0.00000
|
|
46 16F-1 0.00000 0.00000 -0.00583 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 -0.02972 0.00000 0.00000
|
|
48 16F-2 -0.02826 0.00000 0.00000 -0.02972 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 -0.00586 0.00000 0.00000 0.00726
|
|
51 17G 0 0.00000 0.00596 0.00000 0.00000 0.03471
|
|
52 17G+1 -0.02391 0.00000 0.00000 -0.02115 0.00000
|
|
53 17G-1 0.00000 0.00000 -0.02115 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00330 0.00000 0.00000
|
|
55 17G-2 0.00576 0.00000 0.00000 0.00330 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 -0.00786 0.00000 0.00000 0.01580
|
|
58 17G+4 0.00000 0.00000 0.02882 0.00000 0.00000
|
|
59 17G-4 -0.02697 0.00000 0.00000 -0.02882 0.00000
|
|
60 2 Si 1S 0.00000 -0.01437 0.00000 0.00000 0.02641
|
|
61 2S 0.00000 0.03270 0.00000 0.00000 -0.04308
|
|
62 3S 0.00000 -0.08021 0.00000 0.00000 0.17423
|
|
63 4S 0.00000 0.20217 0.00000 0.00000 0.18493
|
|
64 5S 0.00000 -0.68923 0.00000 0.00000 0.95350
|
|
65 6S 0.00000 -4.17853 0.00000 0.00000 -4.20939
|
|
66 7PX -0.09640 0.00000 0.00000 0.09829 0.00000
|
|
67 7PY 0.00000 0.00000 0.09829 0.00000 0.00000
|
|
68 7PZ 0.00000 -0.07689 0.00000 0.00000 -0.12517
|
|
69 8PX -0.00988 0.00000 0.00000 0.01478 0.00000
|
|
70 8PY 0.00000 0.00000 0.01478 0.00000 0.00000
|
|
71 8PZ 0.00000 -0.01299 0.00000 0.00000 -0.02254
|
|
72 9PX 0.07834 0.00000 0.00000 -0.10052 0.00000
|
|
73 9PY 0.00000 0.00000 -0.10052 0.00000 0.00000
|
|
74 9PZ 0.00000 0.15032 0.00000 0.00000 0.37390
|
|
75 10PX 1.48291 0.00000 0.00000 -1.81638 0.00000
|
|
76 10PY 0.00000 0.00000 -1.81638 0.00000 0.00000
|
|
77 10PZ 0.00000 0.11564 0.00000 0.00000 -1.89381
|
|
78 11PX -0.59409 0.00000 0.00000 0.70291 0.00000
|
|
79 11PY 0.00000 0.00000 0.70291 0.00000 0.00000
|
|
80 11PZ 0.00000 0.45728 0.00000 0.00000 -3.56740
|
|
81 12D 0 0.00000 -0.20865 0.00000 0.00000 -1.84102
|
|
82 12D+1 0.08621 0.00000 0.00000 0.58145 0.00000
|
|
83 12D-1 0.00000 0.00000 0.58145 0.00000 0.00000
|
|
84 12D+2 0.00000 0.00000 -0.23233 0.00000 0.00000
|
|
85 12D-2 0.16440 0.00000 0.00000 -0.23233 0.00000
|
|
86 13D 0 0.00000 0.00400 0.00000 0.00000 -0.22340
|
|
87 13D+1 -0.18339 0.00000 0.00000 0.20531 0.00000
|
|
88 13D-1 0.00000 0.00000 0.20531 0.00000 0.00000
|
|
89 13D+2 0.00000 0.00000 -0.33469 0.00000 0.00000
|
|
90 13D-2 0.24237 0.00000 0.00000 -0.33469 0.00000
|
|
91 14D 0 0.00000 -0.01867 0.00000 0.00000 0.00043
|
|
92 14D+1 0.04909 0.00000 0.00000 -0.00360 0.00000
|
|
93 14D-1 0.00000 0.00000 -0.00360 0.00000 0.00000
|
|
94 14D+2 0.00000 0.00000 0.03385 0.00000 0.00000
|
|
95 14D-2 -0.02015 0.00000 0.00000 0.03385 0.00000
|
|
96 15F 0 0.00000 -0.10949 0.00000 0.00000 -0.25554
|
|
97 15F+1 -0.05658 0.00000 0.00000 0.11196 0.00000
|
|
98 15F-1 0.00000 0.00000 0.11196 0.00000 0.00000
|
|
99 15F+2 0.00000 0.00000 0.13500 0.00000 0.00000
|
|
100 15F-2 -0.07353 0.00000 0.00000 0.13500 0.00000
|
|
101 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 15F-3 0.00000 -0.08757 0.00000 0.00000 0.11681
|
|
103 16F 0 0.00000 -0.00476 0.00000 0.00000 0.01480
|
|
104 16F+1 -0.00224 0.00000 0.00000 0.00583 0.00000
|
|
105 16F-1 0.00000 0.00000 0.00583 0.00000 0.00000
|
|
106 16F+2 0.00000 0.00000 0.02972 0.00000 0.00000
|
|
107 16F-2 -0.02826 0.00000 0.00000 0.02972 0.00000
|
|
108 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 16F-3 0.00000 -0.00586 0.00000 0.00000 0.00726
|
|
110 17G 0 0.00000 -0.00596 0.00000 0.00000 -0.03471
|
|
111 17G+1 0.02391 0.00000 0.00000 -0.02115 0.00000
|
|
112 17G-1 0.00000 0.00000 -0.02115 0.00000 0.00000
|
|
113 17G+2 0.00000 0.00000 0.00330 0.00000 0.00000
|
|
114 17G-2 -0.00576 0.00000 0.00000 0.00330 0.00000
|
|
115 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 17G-3 0.00000 0.00786 0.00000 0.00000 -0.01580
|
|
117 17G+4 0.00000 0.00000 0.02882 0.00000 0.00000
|
|
118 17G-4 0.02697 0.00000 0.00000 -0.02882 0.00000
|
|
119 3 H 1S 0.00000 -0.00674 0.00843 0.00000 0.00736
|
|
120 2S 0.00000 -0.02758 0.02687 0.00000 0.00650
|
|
121 3S 0.00000 -0.19937 -0.76012 0.00000 0.31698
|
|
122 4S 0.00000 -1.58497 -1.21791 0.00000 0.99432
|
|
123 5PX 0.00162 0.00000 0.00000 0.00100 0.00000
|
|
124 5PY 0.00000 0.00149 -0.00050 0.00000 0.00043
|
|
125 5PZ 0.00000 0.00162 -0.00356 0.00000 0.00102
|
|
126 6PX -0.00615 0.00000 0.00000 0.00152 0.00000
|
|
127 6PY 0.00000 -0.02184 -0.01125 0.00000 0.00043
|
|
128 6PZ 0.00000 -0.00285 0.01052 0.00000 0.00853
|
|
129 7PX 0.00178 0.00000 0.00000 -0.00327 0.00000
|
|
130 7PY 0.00000 0.16525 0.47583 0.00000 -0.13046
|
|
131 7PZ 0.00000 0.07364 0.14083 0.00000 -0.06064
|
|
132 8D 0 0.00000 -0.00075 -0.00143 0.00000 0.00033
|
|
133 8D+1 -0.00073 0.00000 0.00000 0.00009 0.00000
|
|
134 8D-1 0.00000 0.00101 0.00398 0.00000 -0.00102
|
|
135 8D+2 0.00000 -0.00150 -0.00379 0.00000 0.00115
|
|
136 8D-2 -0.00111 0.00000 0.00000 -0.00129 0.00000
|
|
137 9D 0 0.00000 0.00467 0.01468 0.00000 -0.00616
|
|
138 9D+1 0.00377 0.00000 0.00000 -0.00011 0.00000
|
|
139 9D-1 0.00000 -0.01044 -0.03660 0.00000 0.00327
|
|
140 9D+2 0.00000 0.01080 0.03891 0.00000 -0.01452
|
|
141 9D-2 0.00692 0.00000 0.00000 0.00465 0.00000
|
|
142 10F 0 0.00000 -0.00037 -0.00077 0.00000 -0.00037
|
|
143 10F+1 0.00013 0.00000 0.00000 -0.00020 0.00000
|
|
144 10F-1 0.00000 -0.00013 -0.00025 0.00000 0.00095
|
|
145 10F+2 0.00000 -0.00074 -0.00117 0.00000 -0.00032
|
|
146 10F-2 -0.00001 0.00000 0.00000 0.00005 0.00000
|
|
147 10F+3 0.00000 0.00000 0.00000 -0.00081 0.00000
|
|
148 10F-3 0.00000 -0.00034 -0.00144 0.00000 0.00152
|
|
149 4 H 1S -0.00162 -0.00674 -0.00422 -0.00730 0.00736
|
|
150 2S 0.00287 -0.02758 -0.01343 -0.02327 0.00650
|
|
151 3S 0.49450 -0.19937 0.38006 0.65828 0.31698
|
|
152 4S 0.42575 -1.58497 0.60896 1.05474 0.99432
|
|
153 5PX -0.00222 -0.00129 -0.00065 -0.00013 -0.00038
|
|
154 5PY -0.00221 -0.00074 0.00063 -0.00065 -0.00022
|
|
155 5PZ 0.00236 0.00162 0.00178 0.00308 0.00102
|
|
156 6PX 0.00656 0.01892 -0.00553 -0.00805 -0.00037
|
|
157 6PY 0.00734 0.01092 -0.00167 -0.00553 -0.00022
|
|
158 6PZ -0.00376 -0.00285 -0.00526 -0.00911 0.00853
|
|
159 7PX 0.23039 -0.14311 0.20746 0.35605 0.11298
|
|
160 7PY 0.13199 -0.08262 0.11650 0.20746 0.06523
|
|
161 7PZ -0.10351 0.07364 -0.07042 -0.12197 -0.06064
|
|
162 8D 0 0.00106 -0.00075 0.00072 0.00124 0.00033
|
|
163 8D+1 0.00210 -0.00087 0.00169 0.00301 0.00088
|
|
164 8D-1 0.00163 -0.00051 0.00106 0.00169 0.00051
|
|
165 8D+2 -0.00063 0.00075 -0.00191 -0.00108 -0.00058
|
|
166 8D-2 -0.00220 0.00130 -0.00108 -0.00316 -0.00100
|
|
167 9D 0 -0.01232 0.00467 -0.00734 -0.01271 -0.00616
|
|
168 9D+1 -0.01967 0.00904 -0.01580 -0.02748 -0.00283
|
|
169 9D-1 -0.01353 0.00522 -0.00923 -0.01580 -0.00164
|
|
170 9D+2 0.01019 -0.00540 0.01322 0.01483 0.00726
|
|
171 9D-2 0.02457 -0.00935 0.01483 0.03034 0.01257
|
|
172 10F 0 0.00029 -0.00037 0.00039 0.00067 -0.00037
|
|
173 10F+1 -0.00046 0.00011 -0.00002 -0.00023 -0.00083
|
|
174 10F-1 -0.00034 0.00006 -0.00021 -0.00002 -0.00048
|
|
175 10F+2 -0.00013 0.00037 -0.00026 -0.00053 0.00016
|
|
176 10F-2 -0.00023 0.00064 -0.00053 -0.00087 0.00028
|
|
177 10F+3 0.00000 0.00000 -0.00070 0.00040 0.00000
|
|
178 10F-3 0.00059 -0.00034 0.00072 0.00125 0.00152
|
|
179 5 H 1S 0.00162 -0.00674 -0.00422 0.00730 0.00736
|
|
180 2S -0.00287 -0.02758 -0.01343 0.02327 0.00650
|
|
181 3S -0.49450 -0.19937 0.38006 -0.65828 0.31698
|
|
182 4S -0.42575 -1.58497 0.60896 -1.05474 0.99432
|
|
183 5PX -0.00222 0.00129 0.00065 -0.00013 0.00038
|
|
184 5PY 0.00221 -0.00074 0.00063 0.00065 -0.00022
|
|
185 5PZ -0.00236 0.00162 0.00178 -0.00308 0.00102
|
|
186 6PX 0.00656 -0.01892 0.00553 -0.00805 0.00037
|
|
187 6PY -0.00734 0.01092 -0.00167 0.00553 -0.00022
|
|
188 6PZ 0.00376 -0.00285 -0.00526 0.00911 0.00853
|
|
189 7PX 0.23039 0.14311 -0.20746 0.35605 -0.11298
|
|
190 7PY -0.13199 -0.08262 0.11650 -0.20746 0.06523
|
|
191 7PZ 0.10351 0.07364 -0.07042 0.12197 -0.06064
|
|
192 8D 0 -0.00106 -0.00075 0.00072 -0.00124 0.00033
|
|
193 8D+1 0.00210 0.00087 -0.00169 0.00301 -0.00088
|
|
194 8D-1 -0.00163 -0.00051 0.00106 -0.00169 0.00051
|
|
195 8D+2 0.00063 0.00075 -0.00191 0.00108 -0.00058
|
|
196 8D-2 -0.00220 -0.00130 0.00108 -0.00316 0.00100
|
|
197 9D 0 0.01232 0.00467 -0.00734 0.01271 -0.00616
|
|
198 9D+1 -0.01967 -0.00904 0.01580 -0.02748 0.00283
|
|
199 9D-1 0.01353 0.00522 -0.00923 0.01580 -0.00164
|
|
200 9D+2 -0.01019 -0.00540 0.01322 -0.01483 0.00726
|
|
201 9D-2 0.02457 0.00935 -0.01483 0.03034 -0.01257
|
|
202 10F 0 -0.00029 -0.00037 0.00039 -0.00067 -0.00037
|
|
203 10F+1 -0.00046 -0.00011 0.00002 -0.00023 0.00083
|
|
204 10F-1 0.00034 0.00006 -0.00021 0.00002 -0.00048
|
|
205 10F+2 0.00013 0.00037 -0.00026 0.00053 0.00016
|
|
206 10F-2 -0.00023 -0.00064 0.00053 -0.00087 -0.00028
|
|
207 10F+3 0.00000 0.00000 0.00070 0.00040 0.00000
|
|
208 10F-3 -0.00059 -0.00034 0.00072 -0.00125 0.00152
|
|
209 6 H 1S 0.00000 0.00674 0.00843 0.00000 -0.00736
|
|
210 2S 0.00000 0.02758 0.02687 0.00000 -0.00650
|
|
211 3S 0.00000 0.19937 -0.76012 0.00000 -0.31698
|
|
212 4S 0.00000 1.58497 -1.21791 0.00000 -0.99432
|
|
213 5PX 0.00162 0.00000 0.00000 -0.00100 0.00000
|
|
214 5PY 0.00000 0.00149 0.00050 0.00000 0.00043
|
|
215 5PZ 0.00000 0.00162 0.00356 0.00000 0.00102
|
|
216 6PX -0.00615 0.00000 0.00000 -0.00152 0.00000
|
|
217 6PY 0.00000 -0.02184 0.01125 0.00000 0.00043
|
|
218 6PZ 0.00000 -0.00285 -0.01052 0.00000 0.00853
|
|
219 7PX 0.00178 0.00000 0.00000 0.00327 0.00000
|
|
220 7PY 0.00000 0.16525 -0.47583 0.00000 -0.13046
|
|
221 7PZ 0.00000 0.07364 -0.14083 0.00000 -0.06064
|
|
222 8D 0 0.00000 0.00075 -0.00143 0.00000 -0.00033
|
|
223 8D+1 0.00073 0.00000 0.00000 0.00009 0.00000
|
|
224 8D-1 0.00000 -0.00101 0.00398 0.00000 0.00102
|
|
225 8D+2 0.00000 0.00150 -0.00379 0.00000 -0.00115
|
|
226 8D-2 0.00111 0.00000 0.00000 -0.00129 0.00000
|
|
227 9D 0 0.00000 -0.00467 0.01468 0.00000 0.00616
|
|
228 9D+1 -0.00377 0.00000 0.00000 -0.00011 0.00000
|
|
229 9D-1 0.00000 0.01044 -0.03660 0.00000 -0.00327
|
|
230 9D+2 0.00000 -0.01080 0.03891 0.00000 0.01452
|
|
231 9D-2 -0.00692 0.00000 0.00000 0.00465 0.00000
|
|
232 10F 0 0.00000 -0.00037 0.00077 0.00000 -0.00037
|
|
233 10F+1 0.00013 0.00000 0.00000 0.00020 0.00000
|
|
234 10F-1 0.00000 -0.00013 0.00025 0.00000 0.00095
|
|
235 10F+2 0.00000 -0.00074 0.00117 0.00000 -0.00032
|
|
236 10F-2 -0.00001 0.00000 0.00000 -0.00005 0.00000
|
|
237 10F+3 0.00000 0.00000 0.00000 0.00081 0.00000
|
|
238 10F-3 0.00000 -0.00034 0.00144 0.00000 0.00152
|
|
239 7 H 1S -0.00162 0.00674 -0.00422 0.00730 -0.00736
|
|
240 2S 0.00287 0.02758 -0.01343 0.02327 -0.00650
|
|
241 3S 0.49450 0.19937 0.38006 -0.65828 -0.31698
|
|
242 4S 0.42575 1.58497 0.60896 -1.05474 -0.99432
|
|
243 5PX -0.00222 0.00129 -0.00065 0.00013 0.00038
|
|
244 5PY 0.00221 -0.00074 -0.00063 -0.00065 -0.00022
|
|
245 5PZ -0.00236 0.00162 -0.00178 0.00308 0.00102
|
|
246 6PX 0.00656 -0.01892 -0.00553 0.00805 0.00037
|
|
247 6PY -0.00734 0.01092 0.00167 -0.00553 -0.00022
|
|
248 6PZ 0.00376 -0.00285 0.00526 -0.00911 0.00853
|
|
249 7PX 0.23039 0.14311 0.20746 -0.35605 -0.11298
|
|
250 7PY -0.13199 -0.08262 -0.11650 0.20746 0.06523
|
|
251 7PZ 0.10351 0.07364 0.07042 -0.12197 -0.06064
|
|
252 8D 0 0.00106 0.00075 0.00072 -0.00124 -0.00033
|
|
253 8D+1 -0.00210 -0.00087 -0.00169 0.00301 0.00088
|
|
254 8D-1 0.00163 0.00051 0.00106 -0.00169 -0.00051
|
|
255 8D+2 -0.00063 -0.00075 -0.00191 0.00108 0.00058
|
|
256 8D-2 0.00220 0.00130 0.00108 -0.00316 -0.00100
|
|
257 9D 0 -0.01232 -0.00467 -0.00734 0.01271 0.00616
|
|
258 9D+1 0.01967 0.00904 0.01580 -0.02748 -0.00283
|
|
259 9D-1 -0.01353 -0.00522 -0.00923 0.01580 0.00164
|
|
260 9D+2 0.01019 0.00540 0.01322 -0.01483 -0.00726
|
|
261 9D-2 -0.02457 -0.00935 -0.01483 0.03034 0.01257
|
|
262 10F 0 -0.00029 -0.00037 -0.00039 0.00067 -0.00037
|
|
263 10F+1 -0.00046 -0.00011 -0.00002 0.00023 0.00083
|
|
264 10F-1 0.00034 0.00006 0.00021 -0.00002 -0.00048
|
|
265 10F+2 0.00013 0.00037 0.00026 -0.00053 0.00016
|
|
266 10F-2 -0.00023 -0.00064 -0.00053 0.00087 -0.00028
|
|
267 10F+3 0.00000 0.00000 -0.00070 -0.00040 0.00000
|
|
268 10F-3 -0.00059 -0.00034 -0.00072 0.00125 0.00152
|
|
269 8 H 1S 0.00162 0.00674 -0.00422 -0.00730 -0.00736
|
|
270 2S -0.00287 0.02758 -0.01343 -0.02327 -0.00650
|
|
271 3S -0.49450 0.19937 0.38006 0.65828 -0.31698
|
|
272 4S -0.42575 1.58497 0.60896 1.05474 -0.99432
|
|
273 5PX -0.00222 -0.00129 0.00065 0.00013 -0.00038
|
|
274 5PY -0.00221 -0.00074 -0.00063 0.00065 -0.00022
|
|
275 5PZ 0.00236 0.00162 -0.00178 -0.00308 0.00102
|
|
276 6PX 0.00656 0.01892 0.00553 0.00805 -0.00037
|
|
277 6PY 0.00734 0.01092 0.00167 0.00553 -0.00022
|
|
278 6PZ -0.00376 -0.00285 0.00526 0.00911 0.00853
|
|
279 7PX 0.23039 -0.14311 -0.20746 -0.35605 0.11298
|
|
280 7PY 0.13199 -0.08262 -0.11650 -0.20746 0.06523
|
|
281 7PZ -0.10351 0.07364 0.07042 0.12197 -0.06064
|
|
282 8D 0 -0.00106 0.00075 0.00072 0.00124 -0.00033
|
|
283 8D+1 -0.00210 0.00087 0.00169 0.00301 -0.00088
|
|
284 8D-1 -0.00163 0.00051 0.00106 0.00169 -0.00051
|
|
285 8D+2 0.00063 -0.00075 -0.00191 -0.00108 0.00058
|
|
286 8D-2 0.00220 -0.00130 -0.00108 -0.00316 0.00100
|
|
287 9D 0 0.01232 -0.00467 -0.00734 -0.01271 0.00616
|
|
288 9D+1 0.01967 -0.00904 -0.01580 -0.02748 0.00283
|
|
289 9D-1 0.01353 -0.00522 -0.00923 -0.01580 0.00164
|
|
290 9D+2 -0.01019 0.00540 0.01322 0.01483 -0.00726
|
|
291 9D-2 -0.02457 0.00935 0.01483 0.03034 -0.01257
|
|
292 10F 0 0.00029 -0.00037 -0.00039 -0.00067 -0.00037
|
|
293 10F+1 -0.00046 0.00011 0.00002 0.00023 -0.00083
|
|
294 10F-1 -0.00034 0.00006 0.00021 0.00002 -0.00048
|
|
295 10F+2 -0.00013 0.00037 0.00026 0.00053 0.00016
|
|
296 10F-2 -0.00023 0.00064 0.00053 0.00087 0.00028
|
|
297 10F+3 0.00000 0.00000 0.00070 -0.00040 0.00000
|
|
298 10F-3 0.00059 -0.00034 -0.00072 -0.00125 0.00152
|
|
31 32 33 34 35
|
|
(EU)--V (EU)--V (EG)--V (EG)--V (A1G)--V
|
|
Eigenvalues -- 0.27089 0.27089 0.33608 0.33608 0.33931
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00675
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.02825
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.02759
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.53961
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.63066
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 7.12061
|
|
7 7PX 0.00000 -0.04347 0.00000 0.01287 0.00000
|
|
8 7PY 0.04347 0.00000 -0.01287 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.04548
|
|
10 8PX 0.00000 -0.01549 0.00000 -0.01891 0.00000
|
|
11 8PY 0.01549 0.00000 0.01891 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.01097
|
|
13 9PX 0.00000 0.03788 0.00000 0.00603 0.00000
|
|
14 9PY -0.03788 0.00000 -0.00603 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.04837
|
|
16 10PX 0.00000 1.81095 0.00000 1.41361 0.00000
|
|
17 10PY -1.81095 0.00000 -1.41361 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 1.29522
|
|
19 11PX 0.00000 1.20776 0.00000 3.79379 0.00000
|
|
20 11PY -1.20776 0.00000 -3.79379 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 1.02526
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.85610
|
|
23 12D+1 0.00000 1.03196 0.00000 0.55785 0.00000
|
|
24 12D-1 -1.03196 0.00000 -0.55785 0.00000 0.00000
|
|
25 12D+2 0.50487 0.00000 1.66265 0.00000 0.00000
|
|
26 12D-2 0.00000 -0.50487 0.00000 -1.66265 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 -0.24337
|
|
28 13D+1 0.00000 0.16682 0.00000 0.25564 0.00000
|
|
29 13D-1 -0.16682 0.00000 -0.25564 0.00000 0.00000
|
|
30 13D+2 0.32090 0.00000 0.26740 0.00000 0.00000
|
|
31 13D-2 0.00000 -0.32090 0.00000 -0.26740 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 -0.01027
|
|
33 14D+1 0.00000 0.05883 0.00000 -0.02206 0.00000
|
|
34 14D-1 -0.05883 0.00000 0.02206 0.00000 0.00000
|
|
35 14D+2 -0.04793 0.00000 0.05610 0.00000 0.00000
|
|
36 14D-2 0.00000 0.04793 0.00000 -0.05610 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 -0.29464
|
|
38 15F+1 0.00000 -0.05673 0.00000 -0.06937 0.00000
|
|
39 15F-1 0.05673 0.00000 0.06937 0.00000 0.00000
|
|
40 15F+2 0.21906 0.00000 0.29335 0.00000 0.00000
|
|
41 15F-2 0.00000 -0.21906 0.00000 -0.29335 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 -0.51956
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 -0.00103
|
|
45 16F+1 0.00000 -0.01176 0.00000 -0.00478 0.00000
|
|
46 16F-1 0.01176 0.00000 0.00478 0.00000 0.00000
|
|
47 16F+2 0.01926 0.00000 0.00307 0.00000 0.00000
|
|
48 16F-2 0.00000 -0.01926 0.00000 -0.00307 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 -0.01323
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00880
|
|
52 17G+1 0.00000 -0.01850 0.00000 -0.02156 0.00000
|
|
53 17G-1 0.01850 0.00000 0.02156 0.00000 0.00000
|
|
54 17G+2 -0.00550 0.00000 0.00719 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00550 0.00000 -0.00719 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 -0.04987
|
|
58 17G+4 -0.02267 0.00000 -0.01410 0.00000 0.00000
|
|
59 17G-4 0.00000 -0.02267 0.00000 -0.01410 0.00000
|
|
60 2 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00675
|
|
61 2S 0.00000 0.00000 0.00000 0.00000 0.02825
|
|
62 3S 0.00000 0.00000 0.00000 0.00000 -0.02759
|
|
63 4S 0.00000 0.00000 0.00000 0.00000 -0.53961
|
|
64 5S 0.00000 0.00000 0.00000 0.00000 0.63066
|
|
65 6S 0.00000 0.00000 0.00000 0.00000 7.12061
|
|
66 7PX 0.00000 -0.04347 0.00000 -0.01287 0.00000
|
|
67 7PY 0.04347 0.00000 0.01287 0.00000 0.00000
|
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.04548
|
|
69 8PX 0.00000 -0.01549 0.00000 0.01891 0.00000
|
|
70 8PY 0.01549 0.00000 -0.01891 0.00000 0.00000
|
|
71 8PZ 0.00000 0.00000 0.00000 0.00000 0.01097
|
|
72 9PX 0.00000 0.03788 0.00000 -0.00603 0.00000
|
|
73 9PY -0.03788 0.00000 0.00603 0.00000 0.00000
|
|
74 9PZ 0.00000 0.00000 0.00000 0.00000 -0.04837
|
|
75 10PX 0.00000 1.81095 0.00000 -1.41361 0.00000
|
|
76 10PY -1.81095 0.00000 1.41361 0.00000 0.00000
|
|
77 10PZ 0.00000 0.00000 0.00000 0.00000 -1.29522
|
|
78 11PX 0.00000 1.20776 0.00000 -3.79379 0.00000
|
|
79 11PY -1.20776 0.00000 3.79379 0.00000 0.00000
|
|
80 11PZ 0.00000 0.00000 0.00000 0.00000 -1.02526
|
|
81 12D 0 0.00000 0.00000 0.00000 0.00000 -0.85610
|
|
82 12D+1 0.00000 -1.03196 0.00000 0.55785 0.00000
|
|
83 12D-1 1.03196 0.00000 -0.55785 0.00000 0.00000
|
|
84 12D+2 -0.50487 0.00000 1.66265 0.00000 0.00000
|
|
85 12D-2 0.00000 0.50487 0.00000 -1.66265 0.00000
|
|
86 13D 0 0.00000 0.00000 0.00000 0.00000 -0.24337
|
|
87 13D+1 0.00000 -0.16682 0.00000 0.25564 0.00000
|
|
88 13D-1 0.16682 0.00000 -0.25564 0.00000 0.00000
|
|
89 13D+2 -0.32090 0.00000 0.26740 0.00000 0.00000
|
|
90 13D-2 0.00000 0.32090 0.00000 -0.26740 0.00000
|
|
91 14D 0 0.00000 0.00000 0.00000 0.00000 -0.01027
|
|
92 14D+1 0.00000 -0.05883 0.00000 -0.02206 0.00000
|
|
93 14D-1 0.05883 0.00000 0.02206 0.00000 0.00000
|
|
94 14D+2 0.04793 0.00000 0.05610 0.00000 0.00000
|
|
95 14D-2 0.00000 -0.04793 0.00000 -0.05610 0.00000
|
|
96 15F 0 0.00000 0.00000 0.00000 0.00000 0.29464
|
|
97 15F+1 0.00000 -0.05673 0.00000 0.06937 0.00000
|
|
98 15F-1 0.05673 0.00000 -0.06937 0.00000 0.00000
|
|
99 15F+2 0.21906 0.00000 -0.29335 0.00000 0.00000
|
|
100 15F-2 0.00000 -0.21906 0.00000 0.29335 0.00000
|
|
101 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 15F-3 0.00000 0.00000 0.00000 0.00000 0.51956
|
|
103 16F 0 0.00000 0.00000 0.00000 0.00000 0.00103
|
|
104 16F+1 0.00000 -0.01176 0.00000 0.00478 0.00000
|
|
105 16F-1 0.01176 0.00000 -0.00478 0.00000 0.00000
|
|
106 16F+2 0.01926 0.00000 -0.00307 0.00000 0.00000
|
|
107 16F-2 0.00000 -0.01926 0.00000 0.00307 0.00000
|
|
108 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 16F-3 0.00000 0.00000 0.00000 0.00000 0.01323
|
|
110 17G 0 0.00000 0.00000 0.00000 0.00000 0.00880
|
|
111 17G+1 0.00000 0.01850 0.00000 -0.02156 0.00000
|
|
112 17G-1 -0.01850 0.00000 0.02156 0.00000 0.00000
|
|
113 17G+2 0.00550 0.00000 0.00719 0.00000 0.00000
|
|
114 17G-2 0.00000 -0.00550 0.00000 -0.00719 0.00000
|
|
115 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 17G-3 0.00000 0.00000 0.00000 0.00000 -0.04987
|
|
117 17G+4 0.02267 0.00000 -0.01410 0.00000 0.00000
|
|
118 17G-4 0.00000 0.02267 0.00000 -0.01410 0.00000
|
|
119 3 H 1S -0.00562 0.00000 -0.00962 0.00000 -0.01034
|
|
120 2S -0.06417 0.00000 -0.08840 0.00000 0.03023
|
|
121 3S 1.02630 0.00000 1.07394 0.00000 -1.21686
|
|
122 4S 2.35412 0.00000 3.97554 0.00000 -2.36056
|
|
123 5PX 0.00000 0.00177 0.00000 -0.00084 0.00000
|
|
124 5PY 0.00053 0.00000 -0.00247 0.00000 0.00059
|
|
125 5PZ -0.00007 0.00000 -0.00232 0.00000 -0.00080
|
|
126 6PX 0.00000 0.00601 0.00000 -0.01255 0.00000
|
|
127 6PY 0.01335 0.00000 0.02053 0.00000 -0.00590
|
|
128 6PZ -0.00782 0.00000 0.01993 0.00000 -0.00182
|
|
129 7PX 0.00000 0.04649 0.00000 0.07304 0.00000
|
|
130 7PY -0.50832 0.00000 -0.57084 0.00000 0.44594
|
|
131 7PZ -0.17176 0.00000 -0.19837 0.00000 0.19963
|
|
132 8D 0 0.00216 0.00000 0.00114 0.00000 -0.00003
|
|
133 8D+1 0.00000 0.00029 0.00000 0.00019 0.00000
|
|
134 8D-1 -0.00236 0.00000 -0.00180 0.00000 0.00181
|
|
135 8D+2 0.00344 0.00000 0.00411 0.00000 -0.00179
|
|
136 8D-2 0.00000 0.00002 0.00000 0.00223 0.00000
|
|
137 9D 0 -0.01447 0.00000 -0.01766 0.00000 0.00602
|
|
138 9D+1 0.00000 -0.00058 0.00000 0.00349 0.00000
|
|
139 9D-1 0.03053 0.00000 0.01915 0.00000 -0.02196
|
|
140 9D+2 -0.03544 0.00000 -0.03934 0.00000 0.02650
|
|
141 9D-2 0.00000 -0.00545 0.00000 -0.00704 0.00000
|
|
142 10F 0 0.00197 0.00000 0.00205 0.00000 -0.00026
|
|
143 10F+1 0.00000 -0.00067 0.00000 -0.00027 0.00000
|
|
144 10F-1 -0.00126 0.00000 0.00173 0.00000 -0.00079
|
|
145 10F+2 0.00223 0.00000 0.00141 0.00000 -0.00207
|
|
146 10F-2 0.00000 0.00025 0.00000 -0.00148 0.00000
|
|
147 10F+3 0.00000 -0.00118 0.00000 0.00119 0.00000
|
|
148 10F-3 0.00176 0.00000 0.00292 0.00000 -0.00197
|
|
149 4 H 1S 0.00281 -0.00487 0.00481 -0.00833 -0.01034
|
|
150 2S 0.03209 -0.05558 0.04420 -0.07656 0.03023
|
|
151 3S -0.51315 0.88880 -0.53697 0.93006 -1.21686
|
|
152 4S -1.17706 2.03873 -1.98777 3.44292 -2.36056
|
|
153 5PX 0.00100 0.00004 -0.00143 0.00165 -0.00051
|
|
154 5PY -0.00120 -0.00100 0.00001 0.00143 -0.00030
|
|
155 5PZ 0.00003 -0.00006 0.00116 -0.00201 -0.00080
|
|
156 6PX 0.00838 -0.00851 0.00345 -0.01853 0.00511
|
|
157 6PY -0.00117 -0.00838 0.01455 -0.00345 0.00295
|
|
158 6PZ 0.00391 -0.00677 -0.00997 0.01726 -0.00182
|
|
159 7PX -0.19998 0.39286 -0.21555 0.44639 -0.38620
|
|
160 7PY -0.16195 0.19998 -0.19749 0.21555 -0.22297
|
|
161 7PZ 0.08588 -0.14874 0.09919 -0.17179 0.19963
|
|
162 8D 0 -0.00108 0.00187 -0.00057 0.00099 -0.00003
|
|
163 8D+1 -0.00089 0.00184 -0.00070 0.00140 -0.00157
|
|
164 8D-1 -0.00081 0.00089 -0.00059 0.00070 -0.00090
|
|
165 8D+2 0.00084 -0.00150 -0.00065 -0.00274 0.00090
|
|
166 8D-2 0.00150 -0.00257 0.00274 -0.00252 0.00155
|
|
167 9D 0 0.00724 -0.01253 0.00883 -0.01529 0.00602
|
|
168 9D+1 0.01297 -0.02304 0.00980 -0.01349 0.01902
|
|
169 9D-1 0.00807 -0.01297 0.00217 -0.00980 0.01098
|
|
170 9D+2 -0.00477 0.01770 -0.00456 0.02008 -0.01325
|
|
171 9D-2 -0.01770 0.02522 -0.02008 0.02774 -0.02295
|
|
172 10F 0 -0.00098 0.00171 -0.00103 0.00178 -0.00026
|
|
173 10F+1 -0.00084 0.00078 0.00063 -0.00136 0.00068
|
|
174 10F-1 0.00018 0.00084 0.00064 -0.00063 0.00039
|
|
175 10F+2 0.00037 -0.00107 0.00146 0.00003 0.00103
|
|
176 10F-2 0.00107 -0.00161 -0.00003 -0.00142 0.00179
|
|
177 10F+3 0.00102 0.00059 -0.00103 -0.00059 0.00000
|
|
178 10F-3 -0.00088 0.00152 -0.00146 0.00252 -0.00197
|
|
179 5 H 1S 0.00281 0.00487 0.00481 0.00833 -0.01034
|
|
180 2S 0.03209 0.05558 0.04420 0.07656 0.03023
|
|
181 3S -0.51315 -0.88880 -0.53697 -0.93006 -1.21686
|
|
182 4S -1.17706 -2.03873 -1.98777 -3.44292 -2.36056
|
|
183 5PX -0.00100 0.00004 0.00143 0.00165 0.00051
|
|
184 5PY -0.00120 0.00100 0.00001 -0.00143 -0.00030
|
|
185 5PZ 0.00003 0.00006 0.00116 0.00201 -0.00080
|
|
186 6PX -0.00838 -0.00851 -0.00345 -0.01853 -0.00511
|
|
187 6PY -0.00117 0.00838 0.01455 0.00345 0.00295
|
|
188 6PZ 0.00391 0.00677 -0.00997 -0.01726 -0.00182
|
|
189 7PX 0.19998 0.39286 0.21555 0.44639 0.38620
|
|
190 7PY -0.16195 -0.19998 -0.19749 -0.21555 -0.22297
|
|
191 7PZ 0.08588 0.14874 0.09919 0.17179 0.19963
|
|
192 8D 0 -0.00108 -0.00187 -0.00057 -0.00099 -0.00003
|
|
193 8D+1 0.00089 0.00184 0.00070 0.00140 0.00157
|
|
194 8D-1 -0.00081 -0.00089 -0.00059 -0.00070 -0.00090
|
|
195 8D+2 0.00084 0.00150 -0.00065 0.00274 0.00090
|
|
196 8D-2 -0.00150 -0.00257 -0.00274 -0.00252 -0.00155
|
|
197 9D 0 0.00724 0.01253 0.00883 0.01529 0.00602
|
|
198 9D+1 -0.01297 -0.02304 -0.00980 -0.01349 -0.01902
|
|
199 9D-1 0.00807 0.01297 0.00217 0.00980 0.01098
|
|
200 9D+2 -0.00477 -0.01770 -0.00456 -0.02008 -0.01325
|
|
201 9D-2 0.01770 0.02522 0.02008 0.02774 0.02295
|
|
202 10F 0 -0.00098 -0.00171 -0.00103 -0.00178 -0.00026
|
|
203 10F+1 0.00084 0.00078 -0.00063 -0.00136 -0.00068
|
|
204 10F-1 0.00018 -0.00084 0.00064 0.00063 0.00039
|
|
205 10F+2 0.00037 0.00107 0.00146 -0.00003 0.00103
|
|
206 10F-2 -0.00107 -0.00161 0.00003 -0.00142 -0.00179
|
|
207 10F+3 -0.00102 0.00059 0.00103 -0.00059 0.00000
|
|
208 10F-3 -0.00088 -0.00152 -0.00146 -0.00252 -0.00197
|
|
209 6 H 1S 0.00562 0.00000 -0.00962 0.00000 -0.01034
|
|
210 2S 0.06417 0.00000 -0.08840 0.00000 0.03023
|
|
211 3S -1.02630 0.00000 1.07394 0.00000 -1.21686
|
|
212 4S -2.35412 0.00000 3.97554 0.00000 -2.36056
|
|
213 5PX 0.00000 0.00177 0.00000 0.00084 0.00000
|
|
214 5PY 0.00053 0.00000 0.00247 0.00000 -0.00059
|
|
215 5PZ -0.00007 0.00000 0.00232 0.00000 0.00080
|
|
216 6PX 0.00000 0.00601 0.00000 0.01255 0.00000
|
|
217 6PY 0.01335 0.00000 -0.02053 0.00000 0.00590
|
|
218 6PZ -0.00782 0.00000 -0.01993 0.00000 0.00182
|
|
219 7PX 0.00000 0.04649 0.00000 -0.07304 0.00000
|
|
220 7PY -0.50832 0.00000 0.57084 0.00000 -0.44594
|
|
221 7PZ -0.17176 0.00000 0.19837 0.00000 -0.19963
|
|
222 8D 0 -0.00216 0.00000 0.00114 0.00000 -0.00003
|
|
223 8D+1 0.00000 -0.00029 0.00000 0.00019 0.00000
|
|
224 8D-1 0.00236 0.00000 -0.00180 0.00000 0.00181
|
|
225 8D+2 -0.00344 0.00000 0.00411 0.00000 -0.00179
|
|
226 8D-2 0.00000 -0.00002 0.00000 0.00223 0.00000
|
|
227 9D 0 0.01447 0.00000 -0.01766 0.00000 0.00602
|
|
228 9D+1 0.00000 0.00058 0.00000 0.00349 0.00000
|
|
229 9D-1 -0.03053 0.00000 0.01915 0.00000 -0.02196
|
|
230 9D+2 0.03544 0.00000 -0.03934 0.00000 0.02650
|
|
231 9D-2 0.00000 0.00545 0.00000 -0.00704 0.00000
|
|
232 10F 0 0.00197 0.00000 -0.00205 0.00000 0.00026
|
|
233 10F+1 0.00000 -0.00067 0.00000 0.00027 0.00000
|
|
234 10F-1 -0.00126 0.00000 -0.00173 0.00000 0.00079
|
|
235 10F+2 0.00223 0.00000 -0.00141 0.00000 0.00207
|
|
236 10F-2 0.00000 0.00025 0.00000 0.00148 0.00000
|
|
237 10F+3 0.00000 -0.00118 0.00000 -0.00119 0.00000
|
|
238 10F-3 0.00176 0.00000 -0.00292 0.00000 0.00197
|
|
239 7 H 1S -0.00281 -0.00487 0.00481 0.00833 -0.01034
|
|
240 2S -0.03209 -0.05558 0.04420 0.07656 0.03023
|
|
241 3S 0.51315 0.88880 -0.53697 -0.93006 -1.21686
|
|
242 4S 1.17706 2.03873 -1.98777 -3.44292 -2.36056
|
|
243 5PX -0.00100 0.00004 -0.00143 -0.00165 -0.00051
|
|
244 5PY -0.00120 0.00100 -0.00001 0.00143 0.00030
|
|
245 5PZ 0.00003 0.00006 -0.00116 -0.00201 0.00080
|
|
246 6PX -0.00838 -0.00851 0.00345 0.01853 0.00511
|
|
247 6PY -0.00117 0.00838 -0.01455 -0.00345 -0.00295
|
|
248 6PZ 0.00391 0.00677 0.00997 0.01726 0.00182
|
|
249 7PX 0.19998 0.39286 -0.21555 -0.44639 -0.38620
|
|
250 7PY -0.16195 -0.19998 0.19749 0.21555 0.22297
|
|
251 7PZ 0.08588 0.14874 -0.09919 -0.17179 -0.19963
|
|
252 8D 0 0.00108 0.00187 -0.00057 -0.00099 -0.00003
|
|
253 8D+1 -0.00089 -0.00184 0.00070 0.00140 0.00157
|
|
254 8D-1 0.00081 0.00089 -0.00059 -0.00070 -0.00090
|
|
255 8D+2 -0.00084 -0.00150 -0.00065 0.00274 0.00090
|
|
256 8D-2 0.00150 0.00257 -0.00274 -0.00252 -0.00155
|
|
257 9D 0 -0.00724 -0.01253 0.00883 0.01529 0.00602
|
|
258 9D+1 0.01297 0.02304 -0.00980 -0.01349 -0.01902
|
|
259 9D-1 -0.00807 -0.01297 0.00217 0.00980 0.01098
|
|
260 9D+2 0.00477 0.01770 -0.00456 -0.02008 -0.01325
|
|
261 9D-2 -0.01770 -0.02522 0.02008 0.02774 0.02295
|
|
262 10F 0 -0.00098 -0.00171 0.00103 0.00178 0.00026
|
|
263 10F+1 0.00084 0.00078 0.00063 0.00136 0.00068
|
|
264 10F-1 0.00018 -0.00084 -0.00064 -0.00063 -0.00039
|
|
265 10F+2 0.00037 0.00107 -0.00146 0.00003 -0.00103
|
|
266 10F-2 -0.00107 -0.00161 -0.00003 0.00142 0.00179
|
|
267 10F+3 -0.00102 0.00059 -0.00103 0.00059 0.00000
|
|
268 10F-3 -0.00088 -0.00152 0.00146 0.00252 0.00197
|
|
269 8 H 1S -0.00281 0.00487 0.00481 -0.00833 -0.01034
|
|
270 2S -0.03209 0.05558 0.04420 -0.07656 0.03023
|
|
271 3S 0.51315 -0.88880 -0.53697 0.93006 -1.21686
|
|
272 4S 1.17706 -2.03873 -1.98777 3.44292 -2.36056
|
|
273 5PX 0.00100 0.00004 0.00143 -0.00165 0.00051
|
|
274 5PY -0.00120 -0.00100 -0.00001 -0.00143 0.00030
|
|
275 5PZ 0.00003 -0.00006 -0.00116 0.00201 0.00080
|
|
276 6PX 0.00838 -0.00851 -0.00345 0.01853 -0.00511
|
|
277 6PY -0.00117 -0.00838 -0.01455 0.00345 -0.00295
|
|
278 6PZ 0.00391 -0.00677 0.00997 -0.01726 0.00182
|
|
279 7PX -0.19998 0.39286 0.21555 -0.44639 0.38620
|
|
280 7PY -0.16195 0.19998 0.19749 -0.21555 0.22297
|
|
281 7PZ 0.08588 -0.14874 -0.09919 0.17179 -0.19963
|
|
282 8D 0 0.00108 -0.00187 -0.00057 0.00099 -0.00003
|
|
283 8D+1 0.00089 -0.00184 -0.00070 0.00140 -0.00157
|
|
284 8D-1 0.00081 -0.00089 -0.00059 0.00070 -0.00090
|
|
285 8D+2 -0.00084 0.00150 -0.00065 -0.00274 0.00090
|
|
286 8D-2 -0.00150 0.00257 0.00274 -0.00252 0.00155
|
|
287 9D 0 -0.00724 0.01253 0.00883 -0.01529 0.00602
|
|
288 9D+1 -0.01297 0.02304 0.00980 -0.01349 0.01902
|
|
289 9D-1 -0.00807 0.01297 0.00217 -0.00980 0.01098
|
|
290 9D+2 0.00477 -0.01770 -0.00456 0.02008 -0.01325
|
|
291 9D-2 0.01770 -0.02522 -0.02008 0.02774 -0.02295
|
|
292 10F 0 -0.00098 0.00171 0.00103 -0.00178 0.00026
|
|
293 10F+1 -0.00084 0.00078 -0.00063 0.00136 -0.00068
|
|
294 10F-1 0.00018 0.00084 -0.00064 0.00063 -0.00039
|
|
295 10F+2 0.00037 -0.00107 -0.00146 -0.00003 -0.00103
|
|
296 10F-2 0.00107 -0.00161 0.00003 0.00142 -0.00179
|
|
297 10F+3 0.00102 0.00059 0.00103 0.00059 0.00000
|
|
298 10F-3 -0.00088 0.00152 0.00146 -0.00252 0.00197
|
|
36 37 38 39 40
|
|
(EU)--V (EU)--V (A1G)--V (A2U)--V (EG)--V
|
|
Eigenvalues -- 0.34345 0.34345 0.36290 0.39773 0.42948
|
|
1 1 Si 1S 0.00000 0.00000 -0.01082 -0.02101 0.00000
|
|
2 2S 0.00000 0.00000 0.01388 0.06815 0.00000
|
|
3 3S 0.00000 0.00000 -0.08051 -0.09813 0.00000
|
|
4 4S 0.00000 0.00000 -0.94264 -0.07984 0.00000
|
|
5 5S 0.00000 0.00000 3.10272 -1.96947 0.00000
|
|
6 6S 0.00000 0.00000 2.23100 12.36074 0.00000
|
|
7 7PX 0.00000 0.01710 0.00000 0.00000 0.04544
|
|
8 7PY -0.01710 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.04371 -0.00760 0.00000
|
|
10 8PX 0.00000 -0.01689 0.00000 0.00000 -0.01082
|
|
11 8PY 0.01689 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00090 -0.01960 0.00000
|
|
13 9PX 0.00000 -0.00220 0.00000 0.00000 -0.01833
|
|
14 9PY 0.00220 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 -0.05538 0.17204 0.00000
|
|
16 10PX 0.00000 1.41702 0.00000 0.00000 0.00324
|
|
17 10PY -1.41702 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 -0.29489 -0.74022 0.00000
|
|
19 11PX 0.00000 2.31335 0.00000 0.00000 -0.84482
|
|
20 11PY -2.31335 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 1.80473 -1.34165 0.00000
|
|
22 12D 0 0.00000 0.00000 -1.64103 -0.04323 0.00000
|
|
23 12D+1 0.00000 0.65331 0.00000 0.00000 2.14469
|
|
24 12D-1 -0.65331 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 1.75065 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 -1.75065 0.00000 0.00000 -0.26375
|
|
27 13D 0 0.00000 0.00000 -0.03436 0.05592 0.00000
|
|
28 13D+1 0.00000 0.17738 0.00000 0.00000 -0.03493
|
|
29 13D-1 -0.17738 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.20983 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 -0.20983 0.00000 0.00000 -0.14661
|
|
32 14D 0 0.00000 0.00000 -0.07063 -0.04246 0.00000
|
|
33 14D+1 0.00000 0.00035 0.00000 0.00000 0.06893
|
|
34 14D-1 -0.00035 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.06155 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 -0.06155 0.00000 0.00000 0.02899
|
|
37 15F 0 0.00000 0.00000 0.09777 -0.35171 0.00000
|
|
38 15F+1 0.00000 -0.12870 0.00000 0.00000 -0.26676
|
|
39 15F-1 0.12870 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.22391 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 -0.22391 0.00000 0.00000 -0.17896
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 -0.37775 -0.28694 0.00000
|
|
44 16F 0 0.00000 0.00000 -0.07459 0.00218 0.00000
|
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|
297 10F+3 -0.00100 -0.00058 0.00000 0.00000 -0.00079
|
|
298 10F-3 -0.00137 0.00238 0.00320 -0.00151 -0.00069
|
|
41 42 43 44 45
|
|
(EG)--V (A2U)--V (EG)--V (EG)--V (A1G)--V
|
|
Eigenvalues -- 0.42948 0.46278 0.52173 0.52173 0.52574
|
|
1 1 Si 1S 0.00000 0.02314 0.00000 0.00000 0.02334
|
|
2 2S 0.00000 -0.05112 0.00000 0.00000 -0.07312
|
|
3 3S 0.00000 0.14009 0.00000 0.00000 0.10561
|
|
4 4S 0.00000 0.72527 0.00000 0.00000 -0.83679
|
|
5 5S 0.00000 -2.40294 0.00000 0.00000 3.72160
|
|
6 6S 0.00000 3.24195 0.00000 0.00000 -2.12169
|
|
7 7PX 0.00000 0.00000 -0.09087 0.00000 0.00000
|
|
8 7PY 0.04544 0.00000 0.00000 0.09087 0.00000
|
|
9 7PZ 0.00000 0.02813 0.00000 0.00000 -0.05520
|
|
10 8PX 0.00000 0.00000 -0.01615 0.00000 0.00000
|
|
11 8PY -0.01082 0.00000 0.00000 0.01615 0.00000
|
|
12 8PZ 0.00000 -0.00102 0.00000 0.00000 0.00652
|
|
13 9PX 0.00000 0.00000 0.07482 0.00000 0.00000
|
|
14 9PY -0.01833 0.00000 0.00000 -0.07482 0.00000
|
|
15 9PZ 0.00000 0.08713 0.00000 0.00000 0.01149
|
|
16 10PX 0.00000 0.00000 1.51426 0.00000 0.00000
|
|
17 10PY 0.00324 0.00000 0.00000 -1.51426 0.00000
|
|
18 10PZ 0.00000 -2.36306 0.00000 0.00000 -0.23279
|
|
19 11PX 0.00000 0.00000 -0.03046 0.00000 0.00000
|
|
20 11PY -0.84482 0.00000 0.00000 0.03046 0.00000
|
|
21 11PZ 0.00000 -2.81873 0.00000 0.00000 0.70726
|
|
22 12D 0 0.00000 1.43612 0.00000 0.00000 -1.61403
|
|
23 12D+1 0.00000 0.00000 1.49364 0.00000 0.00000
|
|
24 12D-1 2.14469 0.00000 0.00000 -1.49364 0.00000
|
|
25 12D+2 -0.26375 0.00000 0.00000 1.20588 0.00000
|
|
26 12D-2 0.00000 0.00000 -1.20588 0.00000 0.00000
|
|
27 13D 0 0.00000 0.31016 0.00000 0.00000 0.14746
|
|
28 13D+1 0.00000 0.00000 0.13464 0.00000 0.00000
|
|
29 13D-1 -0.03493 0.00000 0.00000 -0.13464 0.00000
|
|
30 13D+2 -0.14661 0.00000 0.00000 0.14978 0.00000
|
|
31 13D-2 0.00000 0.00000 -0.14978 0.00000 0.00000
|
|
32 14D 0 0.00000 -0.00971 0.00000 0.00000 -0.04675
|
|
33 14D+1 0.00000 0.00000 -0.03282 0.00000 0.00000
|
|
34 14D-1 0.06893 0.00000 0.00000 0.03282 0.00000
|
|
35 14D+2 0.02899 0.00000 0.00000 -0.03975 0.00000
|
|
36 14D-2 0.00000 0.00000 0.03975 0.00000 0.00000
|
|
37 15F 0 0.00000 -0.00098 0.00000 0.00000 0.10090
|
|
38 15F+1 0.00000 0.00000 -0.24249 0.00000 0.00000
|
|
39 15F-1 -0.26676 0.00000 0.00000 0.24249 0.00000
|
|
40 15F+2 -0.17896 0.00000 0.00000 0.26715 0.00000
|
|
41 15F-2 0.00000 0.00000 -0.26715 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.32811 0.00000 0.00000 -0.26034
|
|
44 16F 0 0.00000 0.05641 0.00000 0.00000 -0.05021
|
|
45 16F+1 0.00000 0.00000 0.02150 0.00000 0.00000
|
|
46 16F-1 0.03685 0.00000 0.00000 -0.02150 0.00000
|
|
47 16F+2 0.00992 0.00000 0.00000 0.00218 0.00000
|
|
48 16F-2 0.00000 0.00000 -0.00218 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.05731 0.00000 0.00000 -0.00772
|
|
51 17G 0 0.00000 0.02360 0.00000 0.00000 -0.01482
|
|
52 17G+1 0.00000 0.00000 -0.01388 0.00000 0.00000
|
|
53 17G-1 0.01572 0.00000 0.00000 0.01388 0.00000
|
|
54 17G+2 -0.00290 0.00000 0.00000 0.01386 0.00000
|
|
55 17G-2 0.00000 0.00000 -0.01386 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.04054 0.00000 0.00000 -0.03573
|
|
58 17G+4 0.00850 0.00000 0.00000 -0.01597 0.00000
|
|
59 17G-4 0.00000 0.00000 -0.01597 0.00000 0.00000
|
|
60 2 Si 1S 0.00000 -0.02314 0.00000 0.00000 0.02334
|
|
61 2S 0.00000 0.05112 0.00000 0.00000 -0.07312
|
|
62 3S 0.00000 -0.14009 0.00000 0.00000 0.10561
|
|
63 4S 0.00000 -0.72527 0.00000 0.00000 -0.83679
|
|
64 5S 0.00000 2.40294 0.00000 0.00000 3.72160
|
|
65 6S 0.00000 -3.24195 0.00000 0.00000 -2.12169
|
|
66 7PX 0.00000 0.00000 0.09087 0.00000 0.00000
|
|
67 7PY -0.04544 0.00000 0.00000 -0.09087 0.00000
|
|
68 7PZ 0.00000 0.02813 0.00000 0.00000 0.05520
|
|
69 8PX 0.00000 0.00000 0.01615 0.00000 0.00000
|
|
70 8PY 0.01082 0.00000 0.00000 -0.01615 0.00000
|
|
71 8PZ 0.00000 -0.00102 0.00000 0.00000 -0.00652
|
|
72 9PX 0.00000 0.00000 -0.07482 0.00000 0.00000
|
|
73 9PY 0.01833 0.00000 0.00000 0.07482 0.00000
|
|
74 9PZ 0.00000 0.08713 0.00000 0.00000 -0.01149
|
|
75 10PX 0.00000 0.00000 -1.51426 0.00000 0.00000
|
|
76 10PY -0.00324 0.00000 0.00000 1.51426 0.00000
|
|
77 10PZ 0.00000 -2.36306 0.00000 0.00000 0.23279
|
|
78 11PX 0.00000 0.00000 0.03046 0.00000 0.00000
|
|
79 11PY 0.84482 0.00000 0.00000 -0.03046 0.00000
|
|
80 11PZ 0.00000 -2.81873 0.00000 0.00000 -0.70726
|
|
81 12D 0 0.00000 -1.43612 0.00000 0.00000 -1.61403
|
|
82 12D+1 0.00000 0.00000 1.49364 0.00000 0.00000
|
|
83 12D-1 2.14469 0.00000 0.00000 -1.49364 0.00000
|
|
84 12D+2 -0.26375 0.00000 0.00000 1.20588 0.00000
|
|
85 12D-2 0.00000 0.00000 -1.20588 0.00000 0.00000
|
|
86 13D 0 0.00000 -0.31016 0.00000 0.00000 0.14746
|
|
87 13D+1 0.00000 0.00000 0.13464 0.00000 0.00000
|
|
88 13D-1 -0.03493 0.00000 0.00000 -0.13464 0.00000
|
|
89 13D+2 -0.14661 0.00000 0.00000 0.14978 0.00000
|
|
90 13D-2 0.00000 0.00000 -0.14978 0.00000 0.00000
|
|
91 14D 0 0.00000 0.00971 0.00000 0.00000 -0.04675
|
|
92 14D+1 0.00000 0.00000 -0.03282 0.00000 0.00000
|
|
93 14D-1 0.06893 0.00000 0.00000 0.03282 0.00000
|
|
94 14D+2 0.02899 0.00000 0.00000 -0.03975 0.00000
|
|
95 14D-2 0.00000 0.00000 0.03975 0.00000 0.00000
|
|
96 15F 0 0.00000 -0.00098 0.00000 0.00000 -0.10090
|
|
97 15F+1 0.00000 0.00000 0.24249 0.00000 0.00000
|
|
98 15F-1 0.26676 0.00000 0.00000 -0.24249 0.00000
|
|
99 15F+2 0.17896 0.00000 0.00000 -0.26715 0.00000
|
|
100 15F-2 0.00000 0.00000 0.26715 0.00000 0.00000
|
|
101 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 15F-3 0.00000 0.32811 0.00000 0.00000 0.26034
|
|
103 16F 0 0.00000 0.05641 0.00000 0.00000 0.05021
|
|
104 16F+1 0.00000 0.00000 -0.02150 0.00000 0.00000
|
|
105 16F-1 -0.03685 0.00000 0.00000 0.02150 0.00000
|
|
106 16F+2 -0.00992 0.00000 0.00000 -0.00218 0.00000
|
|
107 16F-2 0.00000 0.00000 0.00218 0.00000 0.00000
|
|
108 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 16F-3 0.00000 0.05731 0.00000 0.00000 0.00772
|
|
110 17G 0 0.00000 -0.02360 0.00000 0.00000 -0.01482
|
|
111 17G+1 0.00000 0.00000 -0.01388 0.00000 0.00000
|
|
112 17G-1 0.01572 0.00000 0.00000 0.01388 0.00000
|
|
113 17G+2 -0.00290 0.00000 0.00000 0.01386 0.00000
|
|
114 17G-2 0.00000 0.00000 -0.01386 0.00000 0.00000
|
|
115 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 17G-3 0.00000 -0.04054 0.00000 0.00000 -0.03573
|
|
117 17G+4 0.00850 0.00000 0.00000 -0.01597 0.00000
|
|
118 17G-4 0.00000 0.00000 -0.01597 0.00000 0.00000
|
|
119 3 H 1S 0.00308 -0.03388 0.00000 0.03854 -0.02371
|
|
120 2S 0.06268 -0.06657 0.00000 -0.06884 0.01933
|
|
121 3S -0.70233 0.22783 0.00000 2.19095 -1.07180
|
|
122 4S -0.30097 1.43056 0.00000 0.34394 0.75980
|
|
123 5PX 0.00000 0.00000 0.01061 0.00000 0.00000
|
|
124 5PY 0.00057 -0.00523 0.00000 0.00944 -0.01744
|
|
125 5PZ 0.00150 -0.00082 0.00000 0.01499 0.00032
|
|
126 6PX 0.00000 0.00000 -0.03924 0.00000 0.00000
|
|
127 6PY -0.01131 0.02086 0.00000 -0.04151 0.07279
|
|
128 6PZ 0.01973 0.00558 0.00000 -0.06208 -0.00787
|
|
129 7PX 0.00000 0.00000 0.26124 0.00000 0.00000
|
|
130 7PY 0.17282 -0.50187 0.00000 -0.28912 -0.11994
|
|
131 7PZ 0.04879 -0.17893 0.00000 0.13988 0.17316
|
|
132 8D 0 -0.00239 0.00211 0.00000 0.00126 0.00268
|
|
133 8D+1 0.00000 0.00000 -0.00068 0.00000 0.00000
|
|
134 8D-1 0.00066 -0.00273 0.00000 0.00106 0.00061
|
|
135 8D+2 0.00139 0.00420 0.00000 -0.00115 0.00033
|
|
136 8D-2 0.00000 0.00000 0.00236 0.00000 0.00000
|
|
137 9D 0 0.00887 -0.01868 0.00000 -0.01785 -0.01145
|
|
138 9D+1 0.00000 0.00000 0.00638 0.00000 0.00000
|
|
139 9D-1 -0.01033 0.02388 0.00000 0.00411 -0.00677
|
|
140 9D+2 -0.00668 -0.04008 0.00000 -0.01221 0.01207
|
|
141 9D-2 0.00000 0.00000 -0.01770 0.00000 0.00000
|
|
142 10F 0 -0.00072 0.00036 0.00000 0.00050 0.00094
|
|
143 10F+1 0.00000 0.00000 -0.00062 0.00000 0.00000
|
|
144 10F-1 0.00171 0.00095 0.00000 0.00193 -0.00108
|
|
145 10F+2 -0.00073 0.00101 0.00000 -0.00157 0.00096
|
|
146 10F-2 0.00000 0.00000 -0.00110 0.00000 0.00000
|
|
147 10F+3 0.00000 0.00000 -0.00079 0.00000 0.00000
|
|
148 10F-3 -0.00080 0.00207 0.00000 0.00142 -0.00255
|
|
149 4 H 1S -0.00154 -0.03388 0.03338 -0.01927 -0.02371
|
|
150 2S -0.03134 -0.06657 -0.05961 0.03442 0.01933
|
|
151 3S 0.35116 0.22783 1.89742 -1.09547 -1.07180
|
|
152 4S 0.15049 1.43056 0.29786 -0.17197 0.75980
|
|
153 5PX 0.00121 0.00453 -0.00443 0.00868 0.01510
|
|
154 5PY -0.00154 0.00262 -0.00868 -0.00560 0.00872
|
|
155 5PZ -0.00075 -0.00082 0.01298 -0.00750 0.00032
|
|
156 6PX -0.01004 -0.01806 0.02132 -0.03497 -0.06304
|
|
157 6PY 0.00607 -0.01043 0.03497 0.01906 -0.03640
|
|
158 6PZ -0.00986 0.00558 -0.05376 0.03104 -0.00787
|
|
159 7PX 0.08043 0.43463 0.28215 -0.01207 0.10387
|
|
160 7PY 0.03352 0.25093 0.01207 -0.26821 0.05997
|
|
161 7PZ -0.02439 -0.17893 0.12114 -0.06994 0.17316
|
|
162 8D 0 0.00120 0.00211 0.00110 -0.00063 0.00268
|
|
163 8D+1 -0.00003 0.00236 -0.00097 0.00016 -0.00053
|
|
164 8D-1 0.00071 0.00137 -0.00016 0.00078 -0.00031
|
|
165 8D+2 0.00101 -0.00210 -0.00053 -0.00206 -0.00016
|
|
166 8D-2 0.00022 -0.00364 0.00145 0.00053 -0.00028
|
|
167 9D 0 -0.00444 -0.01868 -0.01546 0.00892 -0.01145
|
|
168 9D+1 -0.00441 -0.02068 -0.00149 0.00454 0.00586
|
|
169 9D-1 -0.00270 -0.01194 -0.00454 -0.00376 0.00339
|
|
170 9D+2 -0.00909 0.02004 0.01295 0.01022 -0.00604
|
|
171 9D-2 0.00139 0.03471 0.00473 -0.01295 -0.01046
|
|
172 10F 0 0.00036 0.00036 0.00043 -0.00025 0.00094
|
|
173 10F+1 0.00086 -0.00083 -0.00160 0.00057 0.00094
|
|
174 10F-1 0.00021 -0.00048 -0.00057 0.00094 0.00054
|
|
175 10F+2 -0.00079 -0.00050 0.00115 0.00043 -0.00048
|
|
176 10F-2 0.00004 -0.00087 0.00090 -0.00115 -0.00083
|
|
177 10F+3 -0.00137 0.00000 0.00039 0.00068 0.00000
|
|
178 10F-3 0.00040 0.00207 0.00123 -0.00071 -0.00255
|
|
179 5 H 1S -0.00154 -0.03388 -0.03338 -0.01927 -0.02371
|
|
180 2S -0.03134 -0.06657 0.05961 0.03442 0.01933
|
|
181 3S 0.35116 0.22783 -1.89742 -1.09547 -1.07180
|
|
182 4S 0.15049 1.43056 -0.29786 -0.17197 0.75980
|
|
183 5PX -0.00121 -0.00453 -0.00443 -0.00868 -0.01510
|
|
184 5PY -0.00154 0.00262 0.00868 -0.00560 0.00872
|
|
185 5PZ -0.00075 -0.00082 -0.01298 -0.00750 0.00032
|
|
186 6PX 0.01004 0.01806 0.02132 0.03497 0.06304
|
|
187 6PY 0.00607 -0.01043 -0.03497 0.01906 -0.03640
|
|
188 6PZ -0.00986 0.00558 0.05376 0.03104 -0.00787
|
|
189 7PX -0.08043 -0.43463 0.28215 0.01207 -0.10387
|
|
190 7PY 0.03352 0.25093 -0.01207 -0.26821 0.05997
|
|
191 7PZ -0.02439 -0.17893 -0.12114 -0.06994 0.17316
|
|
192 8D 0 0.00120 0.00211 -0.00110 -0.00063 0.00268
|
|
193 8D+1 0.00003 -0.00236 -0.00097 -0.00016 0.00053
|
|
194 8D-1 0.00071 0.00137 0.00016 0.00078 -0.00031
|
|
195 8D+2 0.00101 -0.00210 0.00053 -0.00206 -0.00016
|
|
196 8D-2 -0.00022 0.00364 0.00145 -0.00053 0.00028
|
|
197 9D 0 -0.00444 -0.01868 0.01546 0.00892 -0.01145
|
|
198 9D+1 0.00441 0.02068 -0.00149 -0.00454 -0.00586
|
|
199 9D-1 -0.00270 -0.01194 0.00454 -0.00376 0.00339
|
|
200 9D+2 -0.00909 0.02004 -0.01295 0.01022 -0.00604
|
|
201 9D-2 -0.00139 -0.03471 0.00473 0.01295 0.01046
|
|
202 10F 0 0.00036 0.00036 -0.00043 -0.00025 0.00094
|
|
203 10F+1 -0.00086 0.00083 -0.00160 -0.00057 -0.00094
|
|
204 10F-1 0.00021 -0.00048 0.00057 0.00094 0.00054
|
|
205 10F+2 -0.00079 -0.00050 -0.00115 0.00043 -0.00048
|
|
206 10F-2 -0.00004 0.00087 0.00090 0.00115 0.00083
|
|
207 10F+3 0.00137 0.00000 0.00039 -0.00068 0.00000
|
|
208 10F-3 0.00040 0.00207 -0.00123 -0.00071 -0.00255
|
|
209 6 H 1S 0.00308 0.03388 0.00000 0.03854 -0.02371
|
|
210 2S 0.06268 0.06657 0.00000 -0.06884 0.01933
|
|
211 3S -0.70233 -0.22783 0.00000 2.19095 -1.07180
|
|
212 4S -0.30097 -1.43056 0.00000 0.34394 0.75980
|
|
213 5PX 0.00000 0.00000 -0.01061 0.00000 0.00000
|
|
214 5PY -0.00057 -0.00523 0.00000 -0.00944 0.01744
|
|
215 5PZ -0.00150 -0.00082 0.00000 -0.01499 -0.00032
|
|
216 6PX 0.00000 0.00000 0.03924 0.00000 0.00000
|
|
217 6PY 0.01131 0.02086 0.00000 0.04151 -0.07279
|
|
218 6PZ -0.01973 0.00558 0.00000 0.06208 0.00787
|
|
219 7PX 0.00000 0.00000 -0.26124 0.00000 0.00000
|
|
220 7PY -0.17282 -0.50187 0.00000 0.28912 0.11994
|
|
221 7PZ -0.04879 -0.17893 0.00000 -0.13988 -0.17316
|
|
222 8D 0 -0.00239 -0.00211 0.00000 0.00126 0.00268
|
|
223 8D+1 0.00000 0.00000 -0.00068 0.00000 0.00000
|
|
224 8D-1 0.00066 0.00273 0.00000 0.00106 0.00061
|
|
225 8D+2 0.00139 -0.00420 0.00000 -0.00115 0.00033
|
|
226 8D-2 0.00000 0.00000 0.00236 0.00000 0.00000
|
|
227 9D 0 0.00887 0.01868 0.00000 -0.01785 -0.01145
|
|
228 9D+1 0.00000 0.00000 0.00638 0.00000 0.00000
|
|
229 9D-1 -0.01033 -0.02388 0.00000 0.00411 -0.00677
|
|
230 9D+2 -0.00668 0.04008 0.00000 -0.01221 0.01207
|
|
231 9D-2 0.00000 0.00000 -0.01770 0.00000 0.00000
|
|
232 10F 0 0.00072 0.00036 0.00000 -0.00050 -0.00094
|
|
233 10F+1 0.00000 0.00000 0.00062 0.00000 0.00000
|
|
234 10F-1 -0.00171 0.00095 0.00000 -0.00193 0.00108
|
|
235 10F+2 0.00073 0.00101 0.00000 0.00157 -0.00096
|
|
236 10F-2 0.00000 0.00000 0.00110 0.00000 0.00000
|
|
237 10F+3 0.00000 0.00000 0.00079 0.00000 0.00000
|
|
238 10F-3 0.00080 0.00207 0.00000 -0.00142 0.00255
|
|
239 7 H 1S -0.00154 0.03388 -0.03338 -0.01927 -0.02371
|
|
240 2S -0.03134 0.06657 0.05961 0.03442 0.01933
|
|
241 3S 0.35116 -0.22783 -1.89742 -1.09547 -1.07180
|
|
242 4S 0.15049 -1.43056 -0.29786 -0.17197 0.75980
|
|
243 5PX 0.00121 -0.00453 0.00443 0.00868 0.01510
|
|
244 5PY 0.00154 0.00262 -0.00868 0.00560 -0.00872
|
|
245 5PZ 0.00075 -0.00082 0.01298 0.00750 -0.00032
|
|
246 6PX -0.01004 0.01806 -0.02132 -0.03497 -0.06304
|
|
247 6PY -0.00607 -0.01043 0.03497 -0.01906 0.03640
|
|
248 6PZ 0.00986 0.00558 -0.05376 -0.03104 0.00787
|
|
249 7PX 0.08043 -0.43463 -0.28215 -0.01207 0.10387
|
|
250 7PY -0.03352 0.25093 0.01207 0.26821 -0.05997
|
|
251 7PZ 0.02439 -0.17893 0.12114 0.06994 -0.17316
|
|
252 8D 0 0.00120 -0.00211 -0.00110 -0.00063 0.00268
|
|
253 8D+1 0.00003 0.00236 -0.00097 -0.00016 0.00053
|
|
254 8D-1 0.00071 -0.00137 0.00016 0.00078 -0.00031
|
|
255 8D+2 0.00101 0.00210 0.00053 -0.00206 -0.00016
|
|
256 8D-2 -0.00022 -0.00364 0.00145 -0.00053 0.00028
|
|
257 9D 0 -0.00444 0.01868 0.01546 0.00892 -0.01145
|
|
258 9D+1 0.00441 -0.02068 -0.00149 -0.00454 -0.00586
|
|
259 9D-1 -0.00270 0.01194 0.00454 -0.00376 0.00339
|
|
260 9D+2 -0.00909 -0.02004 -0.01295 0.01022 -0.00604
|
|
261 9D-2 -0.00139 0.03471 0.00473 0.01295 0.01046
|
|
262 10F 0 -0.00036 0.00036 0.00043 0.00025 -0.00094
|
|
263 10F+1 0.00086 0.00083 0.00160 0.00057 0.00094
|
|
264 10F-1 -0.00021 -0.00048 -0.00057 -0.00094 -0.00054
|
|
265 10F+2 0.00079 -0.00050 0.00115 -0.00043 0.00048
|
|
266 10F-2 0.00004 0.00087 -0.00090 -0.00115 -0.00083
|
|
267 10F+3 -0.00137 0.00000 -0.00039 0.00068 0.00000
|
|
268 10F-3 -0.00040 0.00207 0.00123 0.00071 0.00255
|
|
269 8 H 1S -0.00154 0.03388 0.03338 -0.01927 -0.02371
|
|
270 2S -0.03134 0.06657 -0.05961 0.03442 0.01933
|
|
271 3S 0.35116 -0.22783 1.89742 -1.09547 -1.07180
|
|
272 4S 0.15049 -1.43056 0.29786 -0.17197 0.75980
|
|
273 5PX -0.00121 0.00453 0.00443 -0.00868 -0.01510
|
|
274 5PY 0.00154 0.00262 0.00868 0.00560 -0.00872
|
|
275 5PZ 0.00075 -0.00082 -0.01298 0.00750 -0.00032
|
|
276 6PX 0.01004 -0.01806 -0.02132 0.03497 0.06304
|
|
277 6PY -0.00607 -0.01043 -0.03497 -0.01906 0.03640
|
|
278 6PZ 0.00986 0.00558 0.05376 -0.03104 0.00787
|
|
279 7PX -0.08043 0.43463 -0.28215 0.01207 -0.10387
|
|
280 7PY -0.03352 0.25093 -0.01207 0.26821 -0.05997
|
|
281 7PZ 0.02439 -0.17893 -0.12114 0.06994 -0.17316
|
|
282 8D 0 0.00120 -0.00211 0.00110 -0.00063 0.00268
|
|
283 8D+1 -0.00003 -0.00236 -0.00097 0.00016 -0.00053
|
|
284 8D-1 0.00071 -0.00137 -0.00016 0.00078 -0.00031
|
|
285 8D+2 0.00101 0.00210 -0.00053 -0.00206 -0.00016
|
|
286 8D-2 0.00022 0.00364 0.00145 0.00053 -0.00028
|
|
287 9D 0 -0.00444 0.01868 -0.01546 0.00892 -0.01145
|
|
288 9D+1 -0.00441 0.02068 -0.00149 0.00454 0.00586
|
|
289 9D-1 -0.00270 0.01194 -0.00454 -0.00376 0.00339
|
|
290 9D+2 -0.00909 -0.02004 0.01295 0.01022 -0.00604
|
|
291 9D-2 0.00139 -0.03471 0.00473 -0.01295 -0.01046
|
|
292 10F 0 -0.00036 0.00036 -0.00043 0.00025 -0.00094
|
|
293 10F+1 -0.00086 -0.00083 0.00160 -0.00057 -0.00094
|
|
294 10F-1 -0.00021 -0.00048 0.00057 -0.00094 -0.00054
|
|
295 10F+2 0.00079 -0.00050 -0.00115 -0.00043 0.00048
|
|
296 10F-2 -0.00004 -0.00087 -0.00090 0.00115 0.00083
|
|
297 10F+3 0.00137 0.00000 -0.00039 -0.00068 0.00000
|
|
298 10F-3 -0.00040 0.00207 -0.00123 0.00071 0.00255
|
|
46 47 48 49 50
|
|
(A2U)--V (EU)--V (EU)--V (A1U)--V (A1G)--V
|
|
Eigenvalues -- 0.56176 0.64156 0.64156 0.65427 0.67973
|
|
1 1 Si 1S -0.00592 0.00000 0.00000 0.00000 -0.01100
|
|
2 2S -0.02111 0.00000 0.00000 0.00000 0.00064
|
|
3 3S -0.08123 0.00000 0.00000 0.00000 -0.12107
|
|
4 4S -0.39309 0.00000 0.00000 0.00000 -3.34096
|
|
5 5S -0.30225 0.00000 0.00000 0.00000 9.55408
|
|
6 6S 8.80127 0.00000 0.00000 0.00000 4.33580
|
|
7 7PX 0.00000 0.00000 -0.07711 0.00000 0.00000
|
|
8 7PY 0.00000 -0.07711 0.00000 0.00000 0.00000
|
|
9 7PZ 0.09236 0.00000 0.00000 0.00000 0.04451
|
|
10 8PX 0.00000 0.00000 -0.02105 0.00000 0.00000
|
|
11 8PY 0.00000 -0.02105 0.00000 0.00000 0.00000
|
|
12 8PZ -0.03763 0.00000 0.00000 0.00000 -0.00251
|
|
13 9PX 0.00000 0.00000 -0.02035 0.00000 0.00000
|
|
14 9PY 0.00000 -0.02035 0.00000 0.00000 0.00000
|
|
15 9PZ 0.33247 0.00000 0.00000 0.00000 -0.23411
|
|
16 10PX 0.00000 0.00000 3.42539 0.00000 0.00000
|
|
17 10PY 0.00000 3.42539 0.00000 0.00000 0.00000
|
|
18 10PZ -5.13137 0.00000 0.00000 0.00000 3.02354
|
|
19 11PX 0.00000 0.00000 1.36568 0.00000 0.00000
|
|
20 11PY 0.00000 1.36568 0.00000 0.00000 0.00000
|
|
21 11PZ -3.03193 0.00000 0.00000 0.00000 0.70699
|
|
22 12D 0 3.34990 0.00000 0.00000 0.00000 -2.18066
|
|
23 12D+1 0.00000 0.00000 1.74979 0.00000 0.00000
|
|
24 12D-1 0.00000 1.74979 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 -2.32964 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 -2.32964 0.00000 0.00000
|
|
27 13D 0 0.28390 0.00000 0.00000 0.00000 -0.45299
|
|
28 13D+1 0.00000 0.00000 -0.03209 0.00000 0.00000
|
|
29 13D-1 0.00000 -0.03209 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 -0.43397 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 -0.43397 0.00000 0.00000
|
|
32 14D 0 -0.07080 0.00000 0.00000 0.00000 0.12063
|
|
33 14D+1 0.00000 0.00000 -0.02035 0.00000 0.00000
|
|
34 14D-1 0.00000 -0.02035 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.01617 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.01617 0.00000 0.00000
|
|
37 15F 0 -0.38952 0.00000 0.00000 0.00000 -0.83788
|
|
38 15F+1 0.00000 0.00000 0.06232 0.00000 0.00000
|
|
39 15F-1 0.00000 0.06232 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 -0.56864 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 -0.56864 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.39906 0.00000
|
|
43 15F-3 0.17791 0.00000 0.00000 0.00000 -1.42199
|
|
44 16F 0 0.02948 0.00000 0.00000 0.00000 -0.12856
|
|
45 16F+1 0.00000 0.00000 -0.01168 0.00000 0.00000
|
|
46 16F-1 0.00000 -0.01168 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 -0.01053 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 -0.01053 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 -0.03775 0.00000
|
|
50 16F-3 0.02554 0.00000 0.00000 0.00000 -0.16929
|
|
51 17G 0 0.05503 0.00000 0.00000 0.00000 -0.00216
|
|
52 17G+1 0.00000 0.00000 -0.04048 0.00000 0.00000
|
|
53 17G-1 0.00000 -0.04048 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00708 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00708 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.01073 0.00000
|
|
57 17G-3 0.03605 0.00000 0.00000 0.00000 -0.17512
|
|
58 17G+4 0.00000 0.04312 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 -0.04312 0.00000 0.00000
|
|
60 2 Si 1S 0.00592 0.00000 0.00000 0.00000 -0.01100
|
|
61 2S 0.02111 0.00000 0.00000 0.00000 0.00064
|
|
62 3S 0.08123 0.00000 0.00000 0.00000 -0.12107
|
|
63 4S 0.39309 0.00000 0.00000 0.00000 -3.34096
|
|
64 5S 0.30225 0.00000 0.00000 0.00000 9.55408
|
|
65 6S -8.80127 0.00000 0.00000 0.00000 4.33580
|
|
66 7PX 0.00000 0.00000 -0.07711 0.00000 0.00000
|
|
67 7PY 0.00000 -0.07711 0.00000 0.00000 0.00000
|
|
68 7PZ 0.09236 0.00000 0.00000 0.00000 -0.04451
|
|
69 8PX 0.00000 0.00000 -0.02105 0.00000 0.00000
|
|
70 8PY 0.00000 -0.02105 0.00000 0.00000 0.00000
|
|
71 8PZ -0.03763 0.00000 0.00000 0.00000 0.00251
|
|
72 9PX 0.00000 0.00000 -0.02035 0.00000 0.00000
|
|
73 9PY 0.00000 -0.02035 0.00000 0.00000 0.00000
|
|
74 9PZ 0.33247 0.00000 0.00000 0.00000 0.23411
|
|
75 10PX 0.00000 0.00000 3.42539 0.00000 0.00000
|
|
76 10PY 0.00000 3.42539 0.00000 0.00000 0.00000
|
|
77 10PZ -5.13137 0.00000 0.00000 0.00000 -3.02354
|
|
78 11PX 0.00000 0.00000 1.36568 0.00000 0.00000
|
|
79 11PY 0.00000 1.36568 0.00000 0.00000 0.00000
|
|
80 11PZ -3.03193 0.00000 0.00000 0.00000 -0.70699
|
|
81 12D 0 -3.34990 0.00000 0.00000 0.00000 -2.18066
|
|
82 12D+1 0.00000 0.00000 -1.74979 0.00000 0.00000
|
|
83 12D-1 0.00000 -1.74979 0.00000 0.00000 0.00000
|
|
84 12D+2 0.00000 2.32964 0.00000 0.00000 0.00000
|
|
85 12D-2 0.00000 0.00000 2.32964 0.00000 0.00000
|
|
86 13D 0 -0.28390 0.00000 0.00000 0.00000 -0.45299
|
|
87 13D+1 0.00000 0.00000 0.03209 0.00000 0.00000
|
|
88 13D-1 0.00000 0.03209 0.00000 0.00000 0.00000
|
|
89 13D+2 0.00000 0.43397 0.00000 0.00000 0.00000
|
|
90 13D-2 0.00000 0.00000 0.43397 0.00000 0.00000
|
|
91 14D 0 0.07080 0.00000 0.00000 0.00000 0.12063
|
|
92 14D+1 0.00000 0.00000 0.02035 0.00000 0.00000
|
|
93 14D-1 0.00000 0.02035 0.00000 0.00000 0.00000
|
|
94 14D+2 0.00000 -0.01617 0.00000 0.00000 0.00000
|
|
95 14D-2 0.00000 0.00000 -0.01617 0.00000 0.00000
|
|
96 15F 0 -0.38952 0.00000 0.00000 0.00000 0.83788
|
|
97 15F+1 0.00000 0.00000 0.06232 0.00000 0.00000
|
|
98 15F-1 0.00000 0.06232 0.00000 0.00000 0.00000
|
|
99 15F+2 0.00000 -0.56864 0.00000 0.00000 0.00000
|
|
100 15F-2 0.00000 0.00000 -0.56864 0.00000 0.00000
|
|
101 15F+3 0.00000 0.00000 0.00000 0.39906 0.00000
|
|
102 15F-3 0.17791 0.00000 0.00000 0.00000 1.42199
|
|
103 16F 0 0.02948 0.00000 0.00000 0.00000 0.12856
|
|
104 16F+1 0.00000 0.00000 -0.01168 0.00000 0.00000
|
|
105 16F-1 0.00000 -0.01168 0.00000 0.00000 0.00000
|
|
106 16F+2 0.00000 -0.01053 0.00000 0.00000 0.00000
|
|
107 16F-2 0.00000 0.00000 -0.01053 0.00000 0.00000
|
|
108 16F+3 0.00000 0.00000 0.00000 -0.03775 0.00000
|
|
109 16F-3 0.02554 0.00000 0.00000 0.00000 0.16929
|
|
110 17G 0 -0.05503 0.00000 0.00000 0.00000 -0.00216
|
|
111 17G+1 0.00000 0.00000 0.04048 0.00000 0.00000
|
|
112 17G-1 0.00000 0.04048 0.00000 0.00000 0.00000
|
|
113 17G+2 0.00000 -0.00708 0.00000 0.00000 0.00000
|
|
114 17G-2 0.00000 0.00000 -0.00708 0.00000 0.00000
|
|
115 17G+3 0.00000 0.00000 0.00000 -0.01073 0.00000
|
|
116 17G-3 -0.03605 0.00000 0.00000 0.00000 -0.17512
|
|
117 17G+4 0.00000 -0.04312 0.00000 0.00000 0.00000
|
|
118 17G-4 0.00000 0.00000 0.04312 0.00000 0.00000
|
|
119 3 H 1S 0.01031 -0.03366 0.00000 0.00000 -0.00011
|
|
120 2S -0.04899 0.17573 0.00000 0.00000 0.15450
|
|
121 3S 0.83585 -3.33721 0.00000 0.00000 -3.62589
|
|
122 4S -0.14128 -1.98079 0.00000 0.00000 -1.74672
|
|
123 5PX 0.00000 0.00000 -0.00407 -0.02313 0.00000
|
|
124 5PY 0.00981 -0.01333 0.00000 0.00000 -0.01188
|
|
125 5PZ -0.00729 -0.00141 0.00000 0.00000 0.00947
|
|
126 6PX 0.00000 0.00000 0.00296 0.07889 0.00000
|
|
127 6PY -0.03951 0.05218 0.00000 0.00000 0.06641
|
|
128 6PZ 0.03125 0.01338 0.00000 0.00000 -0.03091
|
|
129 7PX 0.00000 0.00000 0.05759 -0.26775 0.00000
|
|
130 7PY -0.03802 0.62961 0.00000 0.00000 1.36867
|
|
131 7PZ -0.24073 0.19886 0.00000 0.00000 0.89814
|
|
132 8D 0 -0.00025 -0.00214 0.00000 0.00000 -0.00137
|
|
133 8D+1 0.00000 0.00000 -0.00003 0.00127 0.00000
|
|
134 8D-1 -0.00001 -0.00142 0.00000 0.00000 0.00687
|
|
135 8D+2 0.00054 -0.00105 0.00000 0.00000 -0.00922
|
|
136 8D-2 0.00000 0.00000 0.00300 0.00422 0.00000
|
|
137 9D 0 -0.00123 0.02351 0.00000 0.00000 0.03217
|
|
138 9D+1 0.00000 0.00000 0.00500 -0.00729 0.00000
|
|
139 9D-1 0.00460 -0.01606 0.00000 0.00000 -0.08681
|
|
140 9D+2 -0.01561 0.03431 0.00000 0.00000 0.11853
|
|
141 9D-2 0.00000 0.00000 -0.01757 -0.02516 0.00000
|
|
142 10F 0 -0.00008 -0.00300 0.00000 0.00000 -0.00209
|
|
143 10F+1 0.00000 0.00000 -0.00097 0.00032 0.00000
|
|
144 10F-1 0.00069 0.00339 0.00000 0.00000 -0.00222
|
|
145 10F+2 -0.00027 -0.00307 0.00000 0.00000 -0.00568
|
|
146 10F-2 0.00000 0.00000 -0.00172 -0.00150 0.00000
|
|
147 10F+3 0.00000 0.00000 0.00050 0.00278 0.00000
|
|
148 10F-3 0.00180 -0.00133 0.00000 0.00000 -0.00634
|
|
149 4 H 1S 0.01031 0.01683 0.02915 0.00000 -0.00011
|
|
150 2S -0.04899 -0.08787 -0.15219 0.00000 0.15450
|
|
151 3S 0.83585 1.66861 2.89011 0.00000 -3.62589
|
|
152 4S -0.14128 0.99039 1.71541 0.00000 -1.74672
|
|
153 5PX -0.00850 -0.00401 -0.01101 0.01156 0.01029
|
|
154 5PY -0.00491 -0.00638 -0.00401 -0.02003 0.00594
|
|
155 5PZ -0.00729 0.00070 0.00122 0.00000 0.00947
|
|
156 6PX 0.03421 0.02131 0.03988 -0.03945 -0.05752
|
|
157 6PY 0.01975 0.01526 0.02131 0.06832 -0.03321
|
|
158 6PZ 0.03125 -0.00669 -0.01159 0.00000 -0.03091
|
|
159 7PX 0.03292 0.24769 0.48661 0.13388 -1.18530
|
|
160 7PY 0.01901 0.20060 0.24769 -0.23188 -0.68433
|
|
161 7PZ -0.24073 -0.09943 -0.17222 0.00000 0.89814
|
|
162 8D 0 -0.00025 0.00107 0.00186 0.00000 -0.00137
|
|
163 8D+1 0.00000 -0.00060 -0.00107 -0.00063 -0.00595
|
|
164 8D-1 0.00000 -0.00038 -0.00060 0.00110 -0.00343
|
|
165 8D+2 -0.00027 0.00199 -0.00176 0.00365 0.00461
|
|
166 8D-2 -0.00047 -0.00176 -0.00004 -0.00211 0.00798
|
|
167 9D 0 -0.00123 -0.01175 -0.02036 0.00000 0.03217
|
|
168 9D+1 -0.00398 -0.00912 -0.01080 0.00364 0.07518
|
|
169 9D-1 -0.00230 -0.00027 -0.00912 -0.00631 0.04340
|
|
170 9D+2 0.00780 -0.00460 0.02246 -0.02179 -0.05926
|
|
171 9D-2 0.01352 0.02246 0.02134 0.01258 -0.10265
|
|
172 10F 0 -0.00008 0.00150 0.00259 0.00000 -0.00209
|
|
173 10F+1 -0.00060 0.00189 0.00230 -0.00016 0.00192
|
|
174 10F-1 -0.00035 0.00012 0.00189 0.00028 0.00111
|
|
175 10F+2 0.00014 -0.00206 -0.00059 -0.00130 0.00284
|
|
176 10F-2 0.00024 -0.00059 -0.00274 0.00075 0.00492
|
|
177 10F+3 0.00000 0.00043 -0.00025 0.00278 0.00000
|
|
178 10F-3 0.00180 0.00067 0.00115 0.00000 -0.00634
|
|
179 5 H 1S 0.01031 0.01683 -0.02915 0.00000 -0.00011
|
|
180 2S -0.04899 -0.08787 0.15219 0.00000 0.15450
|
|
181 3S 0.83585 1.66861 -2.89011 0.00000 -3.62589
|
|
182 4S -0.14128 0.99039 -1.71541 0.00000 -1.74672
|
|
183 5PX 0.00850 0.00401 -0.01101 0.01156 -0.01029
|
|
184 5PY -0.00491 -0.00638 0.00401 0.02003 0.00594
|
|
185 5PZ -0.00729 0.00070 -0.00122 0.00000 0.00947
|
|
186 6PX -0.03421 -0.02131 0.03988 -0.03945 0.05752
|
|
187 6PY 0.01975 0.01526 -0.02131 -0.06832 -0.03321
|
|
188 6PZ 0.03125 -0.00669 0.01159 0.00000 -0.03091
|
|
189 7PX -0.03292 -0.24769 0.48661 0.13388 1.18530
|
|
190 7PY 0.01901 0.20060 -0.24769 0.23188 -0.68433
|
|
191 7PZ -0.24073 -0.09943 0.17222 0.00000 0.89814
|
|
192 8D 0 -0.00025 0.00107 -0.00186 0.00000 -0.00137
|
|
193 8D+1 0.00000 0.00060 -0.00107 -0.00063 0.00595
|
|
194 8D-1 0.00000 -0.00038 0.00060 -0.00110 -0.00343
|
|
195 8D+2 -0.00027 0.00199 0.00176 -0.00365 0.00461
|
|
196 8D-2 0.00047 0.00176 -0.00004 -0.00211 -0.00798
|
|
197 9D 0 -0.00123 -0.01175 0.02036 0.00000 0.03217
|
|
198 9D+1 0.00398 0.00912 -0.01080 0.00364 -0.07518
|
|
199 9D-1 -0.00230 -0.00027 0.00912 0.00631 0.04340
|
|
200 9D+2 0.00780 -0.00460 -0.02246 0.02179 -0.05926
|
|
201 9D-2 -0.01352 -0.02246 0.02134 0.01258 0.10265
|
|
202 10F 0 -0.00008 0.00150 -0.00259 0.00000 -0.00209
|
|
203 10F+1 0.00060 -0.00189 0.00230 -0.00016 -0.00192
|
|
204 10F-1 -0.00035 0.00012 -0.00189 -0.00028 0.00111
|
|
205 10F+2 0.00014 -0.00206 0.00059 0.00130 0.00284
|
|
206 10F-2 -0.00024 0.00059 -0.00274 0.00075 -0.00492
|
|
207 10F+3 0.00000 -0.00043 -0.00025 0.00278 0.00000
|
|
208 10F-3 0.00180 0.00067 -0.00115 0.00000 -0.00634
|
|
209 6 H 1S -0.01031 0.03366 0.00000 0.00000 -0.00011
|
|
210 2S 0.04899 -0.17573 0.00000 0.00000 0.15450
|
|
211 3S -0.83585 3.33721 0.00000 0.00000 -3.62589
|
|
212 4S 0.14128 1.98079 0.00000 0.00000 -1.74672
|
|
213 5PX 0.00000 0.00000 -0.00407 -0.02313 0.00000
|
|
214 5PY 0.00981 -0.01333 0.00000 0.00000 0.01188
|
|
215 5PZ -0.00729 -0.00141 0.00000 0.00000 -0.00947
|
|
216 6PX 0.00000 0.00000 0.00296 0.07889 0.00000
|
|
217 6PY -0.03951 0.05218 0.00000 0.00000 -0.06641
|
|
218 6PZ 0.03125 0.01338 0.00000 0.00000 0.03091
|
|
219 7PX 0.00000 0.00000 0.05759 -0.26775 0.00000
|
|
220 7PY -0.03802 0.62961 0.00000 0.00000 -1.36867
|
|
221 7PZ -0.24073 0.19886 0.00000 0.00000 -0.89814
|
|
222 8D 0 0.00025 0.00214 0.00000 0.00000 -0.00137
|
|
223 8D+1 0.00000 0.00000 0.00003 -0.00127 0.00000
|
|
224 8D-1 0.00001 0.00142 0.00000 0.00000 0.00687
|
|
225 8D+2 -0.00054 0.00105 0.00000 0.00000 -0.00922
|
|
226 8D-2 0.00000 0.00000 -0.00300 -0.00422 0.00000
|
|
227 9D 0 0.00123 -0.02351 0.00000 0.00000 0.03217
|
|
228 9D+1 0.00000 0.00000 -0.00500 0.00729 0.00000
|
|
229 9D-1 -0.00460 0.01606 0.00000 0.00000 -0.08681
|
|
230 9D+2 0.01561 -0.03431 0.00000 0.00000 0.11853
|
|
231 9D-2 0.00000 0.00000 0.01757 0.02516 0.00000
|
|
232 10F 0 -0.00008 -0.00300 0.00000 0.00000 0.00209
|
|
233 10F+1 0.00000 0.00000 -0.00097 0.00032 0.00000
|
|
234 10F-1 0.00069 0.00339 0.00000 0.00000 0.00222
|
|
235 10F+2 -0.00027 -0.00307 0.00000 0.00000 0.00568
|
|
236 10F-2 0.00000 0.00000 -0.00172 -0.00150 0.00000
|
|
237 10F+3 0.00000 0.00000 0.00050 0.00278 0.00000
|
|
238 10F-3 0.00180 -0.00133 0.00000 0.00000 0.00634
|
|
239 7 H 1S -0.01031 -0.01683 0.02915 0.00000 -0.00011
|
|
240 2S 0.04899 0.08787 -0.15219 0.00000 0.15450
|
|
241 3S -0.83585 -1.66861 2.89011 0.00000 -3.62589
|
|
242 4S 0.14128 -0.99039 1.71541 0.00000 -1.74672
|
|
243 5PX 0.00850 0.00401 -0.01101 0.01156 0.01029
|
|
244 5PY -0.00491 -0.00638 0.00401 0.02003 -0.00594
|
|
245 5PZ -0.00729 0.00070 -0.00122 0.00000 -0.00947
|
|
246 6PX -0.03421 -0.02131 0.03988 -0.03945 -0.05752
|
|
247 6PY 0.01975 0.01526 -0.02131 -0.06832 0.03321
|
|
248 6PZ 0.03125 -0.00669 0.01159 0.00000 0.03091
|
|
249 7PX -0.03292 -0.24769 0.48661 0.13388 -1.18530
|
|
250 7PY 0.01901 0.20060 -0.24769 0.23188 0.68433
|
|
251 7PZ -0.24073 -0.09943 0.17222 0.00000 -0.89814
|
|
252 8D 0 0.00025 -0.00107 0.00186 0.00000 -0.00137
|
|
253 8D+1 0.00000 -0.00060 0.00107 0.00063 0.00595
|
|
254 8D-1 0.00000 0.00038 -0.00060 0.00110 -0.00343
|
|
255 8D+2 0.00027 -0.00199 -0.00176 0.00365 0.00461
|
|
256 8D-2 -0.00047 -0.00176 0.00004 0.00211 -0.00798
|
|
257 9D 0 0.00123 0.01175 -0.02036 0.00000 0.03217
|
|
258 9D+1 -0.00398 -0.00912 0.01080 -0.00364 -0.07518
|
|
259 9D-1 0.00230 0.00027 -0.00912 -0.00631 0.04340
|
|
260 9D+2 -0.00780 0.00460 0.02246 -0.02179 -0.05926
|
|
261 9D-2 0.01352 0.02246 -0.02134 -0.01258 0.10265
|
|
262 10F 0 -0.00008 0.00150 -0.00259 0.00000 0.00209
|
|
263 10F+1 0.00060 -0.00189 0.00230 -0.00016 0.00192
|
|
264 10F-1 -0.00035 0.00012 -0.00189 -0.00028 -0.00111
|
|
265 10F+2 0.00014 -0.00206 0.00059 0.00130 -0.00284
|
|
266 10F-2 -0.00024 0.00059 -0.00274 0.00075 0.00492
|
|
267 10F+3 0.00000 -0.00043 -0.00025 0.00278 0.00000
|
|
268 10F-3 0.00180 0.00067 -0.00115 0.00000 0.00634
|
|
269 8 H 1S -0.01031 -0.01683 -0.02915 0.00000 -0.00011
|
|
270 2S 0.04899 0.08787 0.15219 0.00000 0.15450
|
|
271 3S -0.83585 -1.66861 -2.89011 0.00000 -3.62589
|
|
272 4S 0.14128 -0.99039 -1.71541 0.00000 -1.74672
|
|
273 5PX -0.00850 -0.00401 -0.01101 0.01156 -0.01029
|
|
274 5PY -0.00491 -0.00638 -0.00401 -0.02003 -0.00594
|
|
275 5PZ -0.00729 0.00070 0.00122 0.00000 -0.00947
|
|
276 6PX 0.03421 0.02131 0.03988 -0.03945 0.05752
|
|
277 6PY 0.01975 0.01526 0.02131 0.06832 0.03321
|
|
278 6PZ 0.03125 -0.00669 -0.01159 0.00000 0.03091
|
|
279 7PX 0.03292 0.24769 0.48661 0.13388 1.18530
|
|
280 7PY 0.01901 0.20060 0.24769 -0.23188 0.68433
|
|
281 7PZ -0.24073 -0.09943 -0.17222 0.00000 -0.89814
|
|
282 8D 0 0.00025 -0.00107 -0.00186 0.00000 -0.00137
|
|
283 8D+1 0.00000 0.00060 0.00107 0.00063 -0.00595
|
|
284 8D-1 0.00000 0.00038 0.00060 -0.00110 -0.00343
|
|
285 8D+2 0.00027 -0.00199 0.00176 -0.00365 0.00461
|
|
286 8D-2 0.00047 0.00176 0.00004 0.00211 0.00798
|
|
287 9D 0 0.00123 0.01175 0.02036 0.00000 0.03217
|
|
288 9D+1 0.00398 0.00912 0.01080 -0.00364 0.07518
|
|
289 9D-1 0.00230 0.00027 0.00912 0.00631 0.04340
|
|
290 9D+2 -0.00780 0.00460 -0.02246 0.02179 -0.05926
|
|
291 9D-2 -0.01352 -0.02246 -0.02134 -0.01258 -0.10265
|
|
292 10F 0 -0.00008 0.00150 0.00259 0.00000 0.00209
|
|
293 10F+1 -0.00060 0.00189 0.00230 -0.00016 -0.00192
|
|
294 10F-1 -0.00035 0.00012 0.00189 0.00028 -0.00111
|
|
295 10F+2 0.00014 -0.00206 -0.00059 -0.00130 -0.00284
|
|
296 10F-2 0.00024 -0.00059 -0.00274 0.00075 -0.00492
|
|
297 10F+3 0.00000 0.00043 -0.00025 0.00278 0.00000
|
|
298 10F-3 0.00180 0.00067 0.00115 0.00000 0.00634
|
|
51 52 53 54 55
|
|
(A2G)--V (EG)--V (EG)--V (EU)--V (EU)--V
|
|
Eigenvalues -- 0.68740 0.74142 0.74142 0.76044 0.76044
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.08322 0.00000 0.00000 0.08774
|
|
8 7PY 0.00000 0.00000 0.08322 0.08774 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 -0.03169 0.00000 0.00000 -0.03469
|
|
11 8PY 0.00000 0.00000 -0.03169 -0.03469 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 -0.20371 0.00000 0.00000 -0.29529
|
|
14 9PY 0.00000 0.00000 -0.20371 -0.29529 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 3.73308 0.00000 0.00000 5.17898
|
|
17 10PY 0.00000 0.00000 3.73308 5.17898 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.24893 0.00000 0.00000 0.83905
|
|
20 11PY 0.00000 0.00000 0.24893 0.83905 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 1.26247 0.00000 0.00000 1.38651
|
|
24 12D-1 0.00000 0.00000 1.26247 1.38651 0.00000
|
|
25 12D+2 0.00000 0.00000 -1.15467 -1.48991 0.00000
|
|
26 12D-2 0.00000 -1.15467 0.00000 0.00000 -1.48991
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.65653 0.00000 0.00000 0.53032
|
|
29 13D-1 0.00000 0.00000 0.65653 0.53032 0.00000
|
|
30 13D+2 0.00000 0.00000 -0.88080 -1.17086 0.00000
|
|
31 13D-2 0.00000 -0.88080 0.00000 0.00000 -1.17086
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 -0.08369 0.00000 0.00000 -0.10154
|
|
34 14D-1 0.00000 0.00000 -0.08369 -0.10154 0.00000
|
|
35 14D+2 0.00000 0.00000 0.12151 0.13440 0.00000
|
|
36 14D-2 0.00000 0.12151 0.00000 0.00000 0.13440
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 -0.27393 0.00000 0.00000 -0.20884
|
|
39 15F-1 0.00000 0.00000 -0.27393 -0.20884 0.00000
|
|
40 15F+2 0.00000 0.00000 -0.54356 -0.73139 0.00000
|
|
41 15F-2 0.00000 -0.54356 0.00000 0.00000 -0.73139
|
|
42 15F+3 0.00801 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 -0.01277 0.00000 0.00000 -0.02467
|
|
46 16F-1 0.00000 0.00000 -0.01277 -0.02467 0.00000
|
|
47 16F+2 0.00000 0.00000 -0.08146 -0.08670 0.00000
|
|
48 16F-2 0.00000 -0.08146 0.00000 0.00000 -0.08670
|
|
49 16F+3 0.02631 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 -0.06566 0.00000 0.00000 -0.07977
|
|
53 17G-1 0.00000 0.00000 -0.06566 -0.07977 0.00000
|
|
54 17G+2 0.00000 0.00000 -0.00793 0.01607 0.00000
|
|
55 17G-2 0.00000 -0.00793 0.00000 0.00000 0.01607
|
|
56 17G+3 0.04212 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.05539 0.08686 0.00000
|
|
59 17G-4 0.00000 -0.05539 0.00000 0.00000 -0.08686
|
|
60 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 7PX 0.00000 -0.08322 0.00000 0.00000 0.08774
|
|
67 7PY 0.00000 0.00000 -0.08322 0.08774 0.00000
|
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 8PX 0.00000 0.03169 0.00000 0.00000 -0.03469
|
|
70 8PY 0.00000 0.00000 0.03169 -0.03469 0.00000
|
|
71 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 9PX 0.00000 0.20371 0.00000 0.00000 -0.29529
|
|
73 9PY 0.00000 0.00000 0.20371 -0.29529 0.00000
|
|
74 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 10PX 0.00000 -3.73308 0.00000 0.00000 5.17898
|
|
76 10PY 0.00000 0.00000 -3.73308 5.17898 0.00000
|
|
77 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 11PX 0.00000 -0.24893 0.00000 0.00000 0.83905
|
|
79 11PY 0.00000 0.00000 -0.24893 0.83905 0.00000
|
|
80 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 12D+1 0.00000 1.26247 0.00000 0.00000 -1.38651
|
|
83 12D-1 0.00000 0.00000 1.26247 -1.38651 0.00000
|
|
84 12D+2 0.00000 0.00000 -1.15467 1.48991 0.00000
|
|
85 12D-2 0.00000 -1.15467 0.00000 0.00000 1.48991
|
|
86 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 13D+1 0.00000 0.65653 0.00000 0.00000 -0.53032
|
|
88 13D-1 0.00000 0.00000 0.65653 -0.53032 0.00000
|
|
89 13D+2 0.00000 0.00000 -0.88080 1.17086 0.00000
|
|
90 13D-2 0.00000 -0.88080 0.00000 0.00000 1.17086
|
|
91 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14D+1 0.00000 -0.08369 0.00000 0.00000 0.10154
|
|
93 14D-1 0.00000 0.00000 -0.08369 0.10154 0.00000
|
|
94 14D+2 0.00000 0.00000 0.12151 -0.13440 0.00000
|
|
95 14D-2 0.00000 0.12151 0.00000 0.00000 -0.13440
|
|
96 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 15F+1 0.00000 0.27393 0.00000 0.00000 -0.20884
|
|
98 15F-1 0.00000 0.00000 0.27393 -0.20884 0.00000
|
|
99 15F+2 0.00000 0.00000 0.54356 -0.73139 0.00000
|
|
100 15F-2 0.00000 0.54356 0.00000 0.00000 -0.73139
|
|
101 15F+3 -0.00801 0.00000 0.00000 0.00000 0.00000
|
|
102 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 16F+1 0.00000 0.01277 0.00000 0.00000 -0.02467
|
|
105 16F-1 0.00000 0.00000 0.01277 -0.02467 0.00000
|
|
106 16F+2 0.00000 0.00000 0.08146 -0.08670 0.00000
|
|
107 16F-2 0.00000 0.08146 0.00000 0.00000 -0.08670
|
|
108 16F+3 -0.02631 0.00000 0.00000 0.00000 0.00000
|
|
109 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 17G+1 0.00000 -0.06566 0.00000 0.00000 0.07977
|
|
112 17G-1 0.00000 0.00000 -0.06566 0.07977 0.00000
|
|
113 17G+2 0.00000 0.00000 -0.00793 -0.01607 0.00000
|
|
114 17G-2 0.00000 -0.00793 0.00000 0.00000 -0.01607
|
|
115 17G+3 0.04212 0.00000 0.00000 0.00000 0.00000
|
|
116 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 17G+4 0.00000 0.00000 0.05539 -0.08686 0.00000
|
|
118 17G-4 0.00000 -0.05539 0.00000 0.00000 0.08686
|
|
119 3 H 1S 0.00000 0.00000 0.00401 0.00262 0.00000
|
|
120 2S 0.00000 0.00000 0.11313 0.13411 0.00000
|
|
121 3S 0.00000 0.00000 -2.84035 -3.62504 0.00000
|
|
122 4S 0.00000 0.00000 -1.94550 -2.64967 0.00000
|
|
123 5PX 0.02509 0.01110 0.00000 0.00000 0.00176
|
|
124 5PY 0.00000 0.00000 0.01421 0.00834 0.00000
|
|
125 5PZ 0.00000 0.00000 -0.01184 -0.00098 0.00000
|
|
126 6PX -0.09129 -0.04207 0.00000 0.00000 -0.00996
|
|
127 6PY 0.00000 0.00000 -0.02647 0.00215 0.00000
|
|
128 6PZ 0.00000 0.00000 0.05598 0.02013 0.00000
|
|
129 7PX 0.53924 0.27398 0.00000 0.00000 0.09105
|
|
130 7PY 0.00000 0.00000 1.75577 1.95738 0.00000
|
|
131 7PZ 0.00000 0.00000 0.28146 0.62645 0.00000
|
|
132 8D 0 0.00000 0.00000 -0.00351 -0.00585 0.00000
|
|
133 8D+1 0.00186 0.00001 0.00000 0.00000 -0.00040
|
|
134 8D-1 0.00000 0.00000 0.00698 0.00798 0.00000
|
|
135 8D+2 0.00000 0.00000 -0.00974 -0.00995 0.00000
|
|
136 8D-2 0.00086 0.00034 0.00000 0.00000 0.00022
|
|
137 9D 0 0.00000 0.00000 0.04792 0.06063 0.00000
|
|
138 9D+1 -0.01298 0.00117 0.00000 0.00000 0.00427
|
|
139 9D-1 0.00000 0.00000 -0.08094 -0.10090 0.00000
|
|
140 9D+2 0.00000 0.00000 0.11568 0.12720 0.00000
|
|
141 9D-2 -0.01521 -0.00472 0.00000 0.00000 -0.00114
|
|
142 10F 0 0.00000 0.00000 -0.00281 -0.00478 0.00000
|
|
143 10F+1 -0.00095 -0.00050 0.00000 0.00000 -0.00076
|
|
144 10F-1 0.00000 0.00000 -0.00421 0.00059 0.00000
|
|
145 10F+2 0.00000 0.00000 -0.00195 -0.00499 0.00000
|
|
146 10F-2 0.00261 0.00082 0.00000 0.00000 0.00056
|
|
147 10F+3 -0.00546 -0.00223 0.00000 0.00000 -0.00184
|
|
148 10F-3 0.00000 0.00000 -0.00592 -0.00496 0.00000
|
|
149 4 H 1S 0.00000 -0.00347 -0.00201 -0.00131 -0.00227
|
|
150 2S 0.00000 -0.09797 -0.05656 -0.06706 -0.11614
|
|
151 3S 0.00000 2.45981 1.42017 1.81252 3.13938
|
|
152 4S 0.00000 1.68485 0.97275 1.32483 2.29468
|
|
153 5PX -0.01254 0.01344 0.00135 0.00285 0.00669
|
|
154 5PY 0.02173 0.00135 0.01188 0.00340 0.00285
|
|
155 5PZ 0.00000 0.01025 0.00592 0.00049 0.00085
|
|
156 6PX 0.04564 -0.03037 0.00676 0.00525 -0.00087
|
|
157 6PY -0.07906 0.00676 -0.03817 -0.00693 0.00525
|
|
158 6PZ 0.00000 -0.04848 -0.02799 -0.01006 -0.01743
|
|
159 7PX -0.26962 1.38533 0.64164 0.80814 1.49079
|
|
160 7PY 0.46699 0.64164 0.64443 0.55763 0.80814
|
|
161 7PZ 0.00000 -0.24375 -0.14073 -0.31323 -0.54252
|
|
162 8D 0 0.00000 0.00304 0.00176 0.00293 0.00507
|
|
163 8D+1 -0.00093 0.00524 0.00302 0.00363 0.00588
|
|
164 8D-1 0.00161 0.00302 0.00175 0.00169 0.00363
|
|
165 8D+2 0.00075 -0.00436 -0.00218 -0.00233 -0.00440
|
|
166 8D-2 -0.00043 -0.00722 -0.00436 -0.00440 -0.00741
|
|
167 9D 0 0.00000 -0.04150 -0.02396 -0.03031 -0.05251
|
|
168 9D+1 0.00649 -0.06041 -0.03555 -0.04554 -0.07461
|
|
169 9D-1 -0.01124 -0.03555 -0.01936 -0.02202 -0.04554
|
|
170 9D+2 -0.01317 0.05214 0.02538 0.03095 0.05557
|
|
171 9D-2 0.00760 0.08558 0.05214 0.05557 0.09512
|
|
172 10F 0 0.00000 0.00244 0.00141 0.00239 0.00414
|
|
173 10F+1 0.00048 -0.00328 -0.00161 0.00059 0.00025
|
|
174 10F-1 -0.00083 -0.00161 -0.00143 -0.00042 0.00059
|
|
175 10F+2 0.00226 -0.00120 0.00013 -0.00082 -0.00240
|
|
176 10F-2 -0.00131 -0.00126 -0.00120 -0.00240 -0.00360
|
|
177 10F+3 -0.00546 0.00112 -0.00193 -0.00159 0.00092
|
|
178 10F-3 0.00000 0.00512 0.00296 0.00248 0.00430
|
|
179 5 H 1S 0.00000 0.00347 -0.00201 -0.00131 0.00227
|
|
180 2S 0.00000 0.09797 -0.05656 -0.06706 0.11614
|
|
181 3S 0.00000 -2.45981 1.42017 1.81252 -3.13938
|
|
182 4S 0.00000 -1.68485 0.97275 1.32483 -2.29468
|
|
183 5PX -0.01254 0.01344 -0.00135 -0.00285 0.00669
|
|
184 5PY -0.02173 -0.00135 0.01188 0.00340 -0.00285
|
|
185 5PZ 0.00000 -0.01025 0.00592 0.00049 -0.00085
|
|
186 6PX 0.04564 -0.03037 -0.00676 -0.00525 -0.00087
|
|
187 6PY 0.07906 -0.00676 -0.03817 -0.00693 -0.00525
|
|
188 6PZ 0.00000 0.04848 -0.02799 -0.01006 0.01743
|
|
189 7PX -0.26962 1.38533 -0.64164 -0.80814 1.49079
|
|
190 7PY -0.46699 -0.64164 0.64443 0.55763 -0.80814
|
|
191 7PZ 0.00000 0.24375 -0.14073 -0.31323 0.54252
|
|
192 8D 0 0.00000 -0.00304 0.00176 0.00293 -0.00507
|
|
193 8D+1 -0.00093 0.00524 -0.00302 -0.00363 0.00588
|
|
194 8D-1 -0.00161 -0.00302 0.00175 0.00169 -0.00363
|
|
195 8D+2 -0.00075 0.00436 -0.00218 -0.00233 0.00440
|
|
196 8D-2 -0.00043 -0.00722 0.00436 0.00440 -0.00741
|
|
197 9D 0 0.00000 0.04150 -0.02396 -0.03031 0.05251
|
|
198 9D+1 0.00649 -0.06041 0.03555 0.04554 -0.07461
|
|
199 9D-1 0.01124 0.03555 -0.01936 -0.02202 0.04554
|
|
200 9D+2 0.01317 -0.05214 0.02538 0.03095 -0.05557
|
|
201 9D-2 0.00760 0.08558 -0.05214 -0.05557 0.09512
|
|
202 10F 0 0.00000 -0.00244 0.00141 0.00239 -0.00414
|
|
203 10F+1 0.00048 -0.00328 0.00161 -0.00059 0.00025
|
|
204 10F-1 0.00083 0.00161 -0.00143 -0.00042 -0.00059
|
|
205 10F+2 -0.00226 0.00120 0.00013 -0.00082 0.00240
|
|
206 10F-2 -0.00131 -0.00126 0.00120 0.00240 -0.00360
|
|
207 10F+3 -0.00546 0.00112 0.00193 0.00159 0.00092
|
|
208 10F-3 0.00000 -0.00512 0.00296 0.00248 -0.00430
|
|
209 6 H 1S 0.00000 0.00000 0.00401 -0.00262 0.00000
|
|
210 2S 0.00000 0.00000 0.11313 -0.13411 0.00000
|
|
211 3S 0.00000 0.00000 -2.84035 3.62504 0.00000
|
|
212 4S 0.00000 0.00000 -1.94550 2.64967 0.00000
|
|
213 5PX -0.02509 -0.01110 0.00000 0.00000 0.00176
|
|
214 5PY 0.00000 0.00000 -0.01421 0.00834 0.00000
|
|
215 5PZ 0.00000 0.00000 0.01184 -0.00098 0.00000
|
|
216 6PX 0.09129 0.04207 0.00000 0.00000 -0.00996
|
|
217 6PY 0.00000 0.00000 0.02647 0.00215 0.00000
|
|
218 6PZ 0.00000 0.00000 -0.05598 0.02013 0.00000
|
|
219 7PX -0.53924 -0.27398 0.00000 0.00000 0.09105
|
|
220 7PY 0.00000 0.00000 -1.75577 1.95738 0.00000
|
|
221 7PZ 0.00000 0.00000 -0.28146 0.62645 0.00000
|
|
222 8D 0 0.00000 0.00000 -0.00351 0.00585 0.00000
|
|
223 8D+1 0.00186 0.00001 0.00000 0.00000 0.00040
|
|
224 8D-1 0.00000 0.00000 0.00698 -0.00798 0.00000
|
|
225 8D+2 0.00000 0.00000 -0.00974 0.00995 0.00000
|
|
226 8D-2 0.00086 0.00034 0.00000 0.00000 -0.00022
|
|
227 9D 0 0.00000 0.00000 0.04792 -0.06063 0.00000
|
|
228 9D+1 -0.01298 0.00117 0.00000 0.00000 -0.00427
|
|
229 9D-1 0.00000 0.00000 -0.08094 0.10090 0.00000
|
|
230 9D+2 0.00000 0.00000 0.11568 -0.12720 0.00000
|
|
231 9D-2 -0.01521 -0.00472 0.00000 0.00000 0.00114
|
|
232 10F 0 0.00000 0.00000 0.00281 -0.00478 0.00000
|
|
233 10F+1 0.00095 0.00050 0.00000 0.00000 -0.00076
|
|
234 10F-1 0.00000 0.00000 0.00421 0.00059 0.00000
|
|
235 10F+2 0.00000 0.00000 0.00195 -0.00499 0.00000
|
|
236 10F-2 -0.00261 -0.00082 0.00000 0.00000 0.00056
|
|
237 10F+3 0.00546 0.00223 0.00000 0.00000 -0.00184
|
|
238 10F-3 0.00000 0.00000 0.00592 -0.00496 0.00000
|
|
239 7 H 1S 0.00000 0.00347 -0.00201 0.00131 -0.00227
|
|
240 2S 0.00000 0.09797 -0.05656 0.06706 -0.11614
|
|
241 3S 0.00000 -2.45981 1.42017 -1.81252 3.13938
|
|
242 4S 0.00000 -1.68485 0.97275 -1.32483 2.29468
|
|
243 5PX 0.01254 -0.01344 0.00135 -0.00285 0.00669
|
|
244 5PY 0.02173 0.00135 -0.01188 0.00340 -0.00285
|
|
245 5PZ 0.00000 0.01025 -0.00592 0.00049 -0.00085
|
|
246 6PX -0.04564 0.03037 0.00676 -0.00525 -0.00087
|
|
247 6PY -0.07906 0.00676 0.03817 -0.00693 -0.00525
|
|
248 6PZ 0.00000 -0.04848 0.02799 -0.01006 0.01743
|
|
249 7PX 0.26962 -1.38533 0.64164 -0.80814 1.49079
|
|
250 7PY 0.46699 0.64164 -0.64443 0.55763 -0.80814
|
|
251 7PZ 0.00000 -0.24375 0.14073 -0.31323 0.54252
|
|
252 8D 0 0.00000 -0.00304 0.00176 -0.00293 0.00507
|
|
253 8D+1 -0.00093 0.00524 -0.00302 0.00363 -0.00588
|
|
254 8D-1 -0.00161 -0.00302 0.00175 -0.00169 0.00363
|
|
255 8D+2 -0.00075 0.00436 -0.00218 0.00233 -0.00440
|
|
256 8D-2 -0.00043 -0.00722 0.00436 -0.00440 0.00741
|
|
257 9D 0 0.00000 0.04150 -0.02396 0.03031 -0.05251
|
|
258 9D+1 0.00649 -0.06041 0.03555 -0.04554 0.07461
|
|
259 9D-1 0.01124 0.03555 -0.01936 0.02202 -0.04554
|
|
260 9D+2 0.01317 -0.05214 0.02538 -0.03095 0.05557
|
|
261 9D-2 0.00760 0.08558 -0.05214 0.05557 -0.09512
|
|
262 10F 0 0.00000 0.00244 -0.00141 0.00239 -0.00414
|
|
263 10F+1 -0.00048 0.00328 -0.00161 -0.00059 0.00025
|
|
264 10F-1 -0.00083 -0.00161 0.00143 -0.00042 -0.00059
|
|
265 10F+2 0.00226 -0.00120 -0.00013 -0.00082 0.00240
|
|
266 10F-2 0.00131 0.00126 -0.00120 0.00240 -0.00360
|
|
267 10F+3 0.00546 -0.00112 -0.00193 0.00159 0.00092
|
|
268 10F-3 0.00000 0.00512 -0.00296 0.00248 -0.00430
|
|
269 8 H 1S 0.00000 -0.00347 -0.00201 0.00131 0.00227
|
|
270 2S 0.00000 -0.09797 -0.05656 0.06706 0.11614
|
|
271 3S 0.00000 2.45981 1.42017 -1.81252 -3.13938
|
|
272 4S 0.00000 1.68485 0.97275 -1.32483 -2.29468
|
|
273 5PX 0.01254 -0.01344 -0.00135 0.00285 0.00669
|
|
274 5PY -0.02173 -0.00135 -0.01188 0.00340 0.00285
|
|
275 5PZ 0.00000 -0.01025 -0.00592 0.00049 0.00085
|
|
276 6PX -0.04564 0.03037 -0.00676 0.00525 -0.00087
|
|
277 6PY 0.07906 -0.00676 0.03817 -0.00693 0.00525
|
|
278 6PZ 0.00000 0.04848 0.02799 -0.01006 -0.01743
|
|
279 7PX 0.26962 -1.38533 -0.64164 0.80814 1.49079
|
|
280 7PY -0.46699 -0.64164 -0.64443 0.55763 0.80814
|
|
281 7PZ 0.00000 0.24375 0.14073 -0.31323 -0.54252
|
|
282 8D 0 0.00000 0.00304 0.00176 -0.00293 -0.00507
|
|
283 8D+1 -0.00093 0.00524 0.00302 -0.00363 -0.00588
|
|
284 8D-1 0.00161 0.00302 0.00175 -0.00169 -0.00363
|
|
285 8D+2 0.00075 -0.00436 -0.00218 0.00233 0.00440
|
|
286 8D-2 -0.00043 -0.00722 -0.00436 0.00440 0.00741
|
|
287 9D 0 0.00000 -0.04150 -0.02396 0.03031 0.05251
|
|
288 9D+1 0.00649 -0.06041 -0.03555 0.04554 0.07461
|
|
289 9D-1 -0.01124 -0.03555 -0.01936 0.02202 0.04554
|
|
290 9D+2 -0.01317 0.05214 0.02538 -0.03095 -0.05557
|
|
291 9D-2 0.00760 0.08558 0.05214 -0.05557 -0.09512
|
|
292 10F 0 0.00000 -0.00244 -0.00141 0.00239 0.00414
|
|
293 10F+1 -0.00048 0.00328 0.00161 0.00059 0.00025
|
|
294 10F-1 0.00083 0.00161 0.00143 -0.00042 0.00059
|
|
295 10F+2 -0.00226 0.00120 -0.00013 -0.00082 -0.00240
|
|
296 10F-2 0.00131 0.00126 0.00120 -0.00240 -0.00360
|
|
297 10F+3 0.00546 -0.00112 0.00193 -0.00159 0.00092
|
|
298 10F-3 0.00000 -0.00512 -0.00296 0.00248 0.00430
|
|
56 57 58 59 60
|
|
(A2U)--V (EG)--V (EG)--V (EU)--V (EU)--V
|
|
Eigenvalues -- 0.80924 0.81394 0.81394 0.83001 0.83001
|
|
1 1 Si 1S -0.00387 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.01023 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.02595 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -0.15483 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -0.12956 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.79575 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 -0.08504 0.00000 0.00000 -0.00103
|
|
8 7PY 0.00000 0.00000 -0.08504 -0.00103 0.00000
|
|
9 7PZ -0.05971 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 -0.03797 0.00000 0.00000 -0.01096
|
|
11 8PY 0.00000 0.00000 -0.03797 -0.01096 0.00000
|
|
12 8PZ 0.00358 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.09481 0.00000 0.00000 -0.12600
|
|
14 9PY 0.00000 0.00000 0.09481 -0.12600 0.00000
|
|
15 9PZ -0.14042 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 3.08918 0.00000 0.00000 2.15577
|
|
17 10PY 0.00000 0.00000 3.08918 2.15577 0.00000
|
|
18 10PZ 2.65276 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 1.33735 0.00000 0.00000 0.76598
|
|
20 11PY 0.00000 0.00000 1.33735 0.76598 0.00000
|
|
21 11PZ 0.62454 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 -0.93614 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 1.61458 0.00000 0.00000 -0.01750
|
|
24 12D-1 0.00000 0.00000 1.61458 -0.01750 0.00000
|
|
25 12D+2 0.00000 0.00000 -1.53465 -1.63200 0.00000
|
|
26 12D-2 0.00000 -1.53465 0.00000 0.00000 -1.63200
|
|
27 13D 0 -0.08808 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.22086 0.00000 0.00000 0.53916
|
|
29 13D-1 0.00000 0.00000 0.22086 0.53916 0.00000
|
|
30 13D+2 0.00000 0.00000 -0.37080 0.07388 0.00000
|
|
31 13D-2 0.00000 -0.37080 0.00000 0.00000 0.07388
|
|
32 14D 0 0.06024 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 -0.10966 0.00000 0.00000 -0.00332
|
|
34 14D-1 0.00000 0.00000 -0.10966 -0.00332 0.00000
|
|
35 14D+2 0.00000 0.00000 0.07685 0.06279 0.00000
|
|
36 14D-2 0.00000 0.07685 0.00000 0.00000 0.06279
|
|
37 15F 0 0.09712 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 -0.54433 0.00000 0.00000 -0.38374
|
|
39 15F-1 0.00000 0.00000 -0.54433 -0.38374 0.00000
|
|
40 15F+2 0.00000 0.00000 -0.84882 -0.32423 0.00000
|
|
41 15F-2 0.00000 -0.84882 0.00000 0.00000 -0.32423
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 -0.69006 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 -0.02288 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.01014 0.00000 0.00000 0.01709
|
|
46 16F-1 0.00000 0.00000 0.01014 0.01709 0.00000
|
|
47 16F+2 0.00000 0.00000 0.02031 -0.00429 0.00000
|
|
48 16F-2 0.00000 0.02031 0.00000 0.00000 -0.00429
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.04488 0.00000 0.00000 0.00000 0.00000
|
|
51 17G 0 -0.04716 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 -0.01992 0.00000 0.00000 -0.03497
|
|
53 17G-1 0.00000 0.00000 -0.01992 -0.03497 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00169 0.03873 0.00000
|
|
55 17G-2 0.00000 0.00169 0.00000 0.00000 0.03873
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 -0.06756 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.06204 0.06000 0.00000
|
|
59 17G-4 0.00000 -0.06204 0.00000 0.00000 -0.06000
|
|
60 2 Si 1S 0.00387 0.00000 0.00000 0.00000 0.00000
|
|
61 2S -0.01023 0.00000 0.00000 0.00000 0.00000
|
|
62 3S 0.02595 0.00000 0.00000 0.00000 0.00000
|
|
63 4S 0.15483 0.00000 0.00000 0.00000 0.00000
|
|
64 5S 0.12956 0.00000 0.00000 0.00000 0.00000
|
|
65 6S -0.79575 0.00000 0.00000 0.00000 0.00000
|
|
66 7PX 0.00000 0.08504 0.00000 0.00000 -0.00103
|
|
67 7PY 0.00000 0.00000 0.08504 -0.00103 0.00000
|
|
68 7PZ -0.05971 0.00000 0.00000 0.00000 0.00000
|
|
69 8PX 0.00000 0.03797 0.00000 0.00000 -0.01096
|
|
70 8PY 0.00000 0.00000 0.03797 -0.01096 0.00000
|
|
71 8PZ 0.00358 0.00000 0.00000 0.00000 0.00000
|
|
72 9PX 0.00000 -0.09481 0.00000 0.00000 -0.12600
|
|
73 9PY 0.00000 0.00000 -0.09481 -0.12600 0.00000
|
|
74 9PZ -0.14042 0.00000 0.00000 0.00000 0.00000
|
|
75 10PX 0.00000 -3.08918 0.00000 0.00000 2.15577
|
|
76 10PY 0.00000 0.00000 -3.08918 2.15577 0.00000
|
|
77 10PZ 2.65276 0.00000 0.00000 0.00000 0.00000
|
|
78 11PX 0.00000 -1.33735 0.00000 0.00000 0.76598
|
|
79 11PY 0.00000 0.00000 -1.33735 0.76598 0.00000
|
|
80 11PZ 0.62454 0.00000 0.00000 0.00000 0.00000
|
|
81 12D 0 0.93614 0.00000 0.00000 0.00000 0.00000
|
|
82 12D+1 0.00000 1.61458 0.00000 0.00000 0.01750
|
|
83 12D-1 0.00000 0.00000 1.61458 0.01750 0.00000
|
|
84 12D+2 0.00000 0.00000 -1.53465 1.63200 0.00000
|
|
85 12D-2 0.00000 -1.53465 0.00000 0.00000 1.63200
|
|
86 13D 0 0.08808 0.00000 0.00000 0.00000 0.00000
|
|
87 13D+1 0.00000 0.22086 0.00000 0.00000 -0.53916
|
|
88 13D-1 0.00000 0.00000 0.22086 -0.53916 0.00000
|
|
89 13D+2 0.00000 0.00000 -0.37080 -0.07388 0.00000
|
|
90 13D-2 0.00000 -0.37080 0.00000 0.00000 -0.07388
|
|
91 14D 0 -0.06024 0.00000 0.00000 0.00000 0.00000
|
|
92 14D+1 0.00000 -0.10966 0.00000 0.00000 0.00332
|
|
93 14D-1 0.00000 0.00000 -0.10966 0.00332 0.00000
|
|
94 14D+2 0.00000 0.00000 0.07685 -0.06279 0.00000
|
|
95 14D-2 0.00000 0.07685 0.00000 0.00000 -0.06279
|
|
96 15F 0 0.09712 0.00000 0.00000 0.00000 0.00000
|
|
97 15F+1 0.00000 0.54433 0.00000 0.00000 -0.38374
|
|
98 15F-1 0.00000 0.00000 0.54433 -0.38374 0.00000
|
|
99 15F+2 0.00000 0.00000 0.84882 -0.32423 0.00000
|
|
100 15F-2 0.00000 0.84882 0.00000 0.00000 -0.32423
|
|
101 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 15F-3 -0.69006 0.00000 0.00000 0.00000 0.00000
|
|
103 16F 0 -0.02288 0.00000 0.00000 0.00000 0.00000
|
|
104 16F+1 0.00000 -0.01014 0.00000 0.00000 0.01709
|
|
105 16F-1 0.00000 0.00000 -0.01014 0.01709 0.00000
|
|
106 16F+2 0.00000 0.00000 -0.02031 -0.00429 0.00000
|
|
107 16F-2 0.00000 -0.02031 0.00000 0.00000 -0.00429
|
|
108 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 16F-3 0.04488 0.00000 0.00000 0.00000 0.00000
|
|
110 17G 0 0.04716 0.00000 0.00000 0.00000 0.00000
|
|
111 17G+1 0.00000 -0.01992 0.00000 0.00000 0.03497
|
|
112 17G-1 0.00000 0.00000 -0.01992 0.03497 0.00000
|
|
113 17G+2 0.00000 0.00000 0.00169 -0.03873 0.00000
|
|
114 17G-2 0.00000 0.00169 0.00000 0.00000 -0.03873
|
|
115 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 17G-3 0.06756 0.00000 0.00000 0.00000 0.00000
|
|
117 17G+4 0.00000 0.00000 0.06204 -0.06000 0.00000
|
|
118 17G-4 0.00000 -0.06204 0.00000 0.00000 0.06000
|
|
119 3 H 1S -0.00235 0.00000 -0.01512 -0.00536 0.00000
|
|
120 2S -0.01648 0.00000 0.10228 0.03850 0.00000
|
|
121 3S -0.92120 0.00000 -2.93331 -1.67589 0.00000
|
|
122 4S -0.47581 0.00000 -2.03176 -1.40069 0.00000
|
|
123 5PX 0.00000 -0.02089 0.00000 0.00000 0.00082
|
|
124 5PY 0.00060 0.00000 -0.00434 -0.01258 0.00000
|
|
125 5PZ -0.02331 0.00000 0.00859 0.02438 0.00000
|
|
126 6PX 0.00000 0.07788 0.00000 0.00000 -0.00677
|
|
127 6PY 0.01043 0.00000 0.03161 0.06427 0.00000
|
|
128 6PZ 0.09882 0.00000 -0.03141 -0.08687 0.00000
|
|
129 7PX 0.00000 -0.33898 0.00000 0.00000 0.04488
|
|
130 7PY 0.23970 0.00000 0.84479 0.24137 0.00000
|
|
131 7PZ -0.38574 0.00000 0.48489 0.93022 0.00000
|
|
132 8D 0 0.00028 0.00000 -0.00152 0.00081 0.00000
|
|
133 8D+1 0.00000 -0.00216 0.00000 0.00000 -0.00021
|
|
134 8D-1 -0.00259 0.00000 0.00220 0.00464 0.00000
|
|
135 8D+2 0.00031 0.00000 -0.00126 0.00148 0.00000
|
|
136 8D-2 0.00000 0.00208 0.00000 0.00000 0.00047
|
|
137 9D 0 0.00540 0.00000 0.02172 -0.00279 0.00000
|
|
138 9D+1 0.00000 0.01454 0.00000 0.00000 0.00431
|
|
139 9D-1 0.01280 0.00000 -0.03517 -0.05258 0.00000
|
|
140 9D+2 0.00844 0.00000 0.03792 0.01024 0.00000
|
|
141 9D-2 0.00000 -0.00881 0.00000 0.00000 0.00488
|
|
142 10F 0 0.00343 0.00000 -0.00078 -0.00100 0.00000
|
|
143 10F+1 0.00000 -0.00061 0.00000 0.00000 0.00088
|
|
144 10F-1 -0.00373 0.00000 0.00217 0.00112 0.00000
|
|
145 10F+2 0.00409 0.00000 -0.00099 -0.00133 0.00000
|
|
146 10F-2 0.00000 -0.00550 0.00000 0.00000 -0.00477
|
|
147 10F+3 0.00000 0.00361 0.00000 0.00000 0.00575
|
|
148 10F-3 -0.00202 0.00000 0.00008 0.00067 0.00000
|
|
149 4 H 1S -0.00235 0.01309 0.00756 0.00268 0.00465
|
|
150 2S -0.01648 -0.08858 -0.05114 -0.01925 -0.03334
|
|
151 3S -0.92120 2.54032 1.46666 0.83795 1.45136
|
|
152 4S -0.47581 1.75956 1.01588 0.70035 1.21304
|
|
153 5PX -0.00052 -0.00848 0.00716 -0.00580 -0.00923
|
|
154 5PY -0.00030 0.00716 -0.01675 -0.00253 -0.00580
|
|
155 5PZ -0.02331 -0.00744 -0.00429 -0.01219 -0.02111
|
|
156 6PX -0.00903 0.04318 -0.02004 0.03076 0.04651
|
|
157 6PY -0.00521 -0.02004 0.06631 0.01099 0.03076
|
|
158 6PZ 0.09882 0.02720 0.01571 0.04343 0.07523
|
|
159 7PX -0.20759 0.54885 0.51259 0.08508 0.19225
|
|
160 7PY -0.11985 0.51259 -0.04304 0.09400 0.08508
|
|
161 7PZ -0.38574 -0.41993 -0.24244 -0.46511 -0.80559
|
|
162 8D 0 0.00028 0.00132 0.00076 -0.00041 -0.00071
|
|
163 8D+1 0.00224 0.00111 0.00189 0.00210 0.00343
|
|
164 8D-1 0.00129 0.00189 -0.00107 0.00100 0.00210
|
|
165 8D+2 -0.00016 -0.00145 0.00125 0.00073 0.00044
|
|
166 8D-2 -0.00027 -0.00043 -0.00145 0.00044 0.00123
|
|
167 9D 0 0.00540 -0.01881 -0.01086 0.00140 0.00242
|
|
168 9D+1 -0.01109 -0.02274 -0.02153 -0.02463 -0.03836
|
|
169 9D-1 -0.00640 -0.02153 0.00211 -0.00991 -0.02463
|
|
170 9D+2 -0.00422 0.02023 0.00288 0.00622 0.00232
|
|
171 9D-2 -0.00731 0.02624 0.02023 0.00232 0.00890
|
|
172 10F 0 0.00343 0.00067 0.00039 0.00050 0.00087
|
|
173 10F+1 0.00323 0.00147 0.00120 0.00010 0.00106
|
|
174 10F-1 0.00186 0.00120 0.00008 0.00094 0.00010
|
|
175 10F+2 -0.00204 0.00195 -0.00437 -0.00391 0.00149
|
|
176 10F-2 -0.00354 -0.00212 0.00195 0.00149 -0.00219
|
|
177 10F+3 0.00000 -0.00181 0.00313 0.00498 -0.00288
|
|
178 10F-3 -0.00202 -0.00007 -0.00004 -0.00033 -0.00058
|
|
179 5 H 1S -0.00235 -0.01309 0.00756 0.00268 -0.00465
|
|
180 2S -0.01648 0.08858 -0.05114 -0.01925 0.03334
|
|
181 3S -0.92120 -2.54032 1.46666 0.83795 -1.45136
|
|
182 4S -0.47581 -1.75956 1.01588 0.70035 -1.21304
|
|
183 5PX 0.00052 -0.00848 -0.00716 0.00580 -0.00923
|
|
184 5PY -0.00030 -0.00716 -0.01675 -0.00253 0.00580
|
|
185 5PZ -0.02331 0.00744 -0.00429 -0.01219 0.02111
|
|
186 6PX 0.00903 0.04318 0.02004 -0.03076 0.04651
|
|
187 6PY -0.00521 0.02004 0.06631 0.01099 -0.03076
|
|
188 6PZ 0.09882 -0.02720 0.01571 0.04343 -0.07523
|
|
189 7PX 0.20759 0.54885 -0.51259 -0.08508 0.19225
|
|
190 7PY -0.11985 -0.51259 -0.04304 0.09400 -0.08508
|
|
191 7PZ -0.38574 0.41993 -0.24244 -0.46511 0.80559
|
|
192 8D 0 0.00028 -0.00132 0.00076 -0.00041 0.00071
|
|
193 8D+1 -0.00224 0.00111 -0.00189 -0.00210 0.00343
|
|
194 8D-1 0.00129 -0.00189 -0.00107 0.00100 -0.00210
|
|
195 8D+2 -0.00016 0.00145 0.00125 0.00073 -0.00044
|
|
196 8D-2 0.00027 -0.00043 0.00145 -0.00044 0.00123
|
|
197 9D 0 0.00540 0.01881 -0.01086 0.00140 -0.00242
|
|
198 9D+1 0.01109 -0.02274 0.02153 0.02463 -0.03836
|
|
199 9D-1 -0.00640 0.02153 0.00211 -0.00991 0.02463
|
|
200 9D+2 -0.00422 -0.02023 0.00288 0.00622 -0.00232
|
|
201 9D-2 0.00731 0.02624 -0.02023 -0.00232 0.00890
|
|
202 10F 0 0.00343 -0.00067 0.00039 0.00050 -0.00087
|
|
203 10F+1 -0.00323 0.00147 -0.00120 -0.00010 0.00106
|
|
204 10F-1 0.00186 -0.00120 0.00008 0.00094 -0.00010
|
|
205 10F+2 -0.00204 -0.00195 -0.00437 -0.00391 -0.00149
|
|
206 10F-2 0.00354 -0.00212 -0.00195 -0.00149 -0.00219
|
|
207 10F+3 0.00000 -0.00181 -0.00313 -0.00498 -0.00288
|
|
208 10F-3 -0.00202 0.00007 -0.00004 -0.00033 0.00058
|
|
209 6 H 1S 0.00235 0.00000 -0.01512 0.00536 0.00000
|
|
210 2S 0.01648 0.00000 0.10228 -0.03850 0.00000
|
|
211 3S 0.92120 0.00000 -2.93331 1.67589 0.00000
|
|
212 4S 0.47581 0.00000 -2.03176 1.40069 0.00000
|
|
213 5PX 0.00000 0.02089 0.00000 0.00000 0.00082
|
|
214 5PY 0.00060 0.00000 0.00434 -0.01258 0.00000
|
|
215 5PZ -0.02331 0.00000 -0.00859 0.02438 0.00000
|
|
216 6PX 0.00000 -0.07788 0.00000 0.00000 -0.00677
|
|
217 6PY 0.01043 0.00000 -0.03161 0.06427 0.00000
|
|
218 6PZ 0.09882 0.00000 0.03141 -0.08687 0.00000
|
|
219 7PX 0.00000 0.33898 0.00000 0.00000 0.04488
|
|
220 7PY 0.23970 0.00000 -0.84479 0.24137 0.00000
|
|
221 7PZ -0.38574 0.00000 -0.48489 0.93022 0.00000
|
|
222 8D 0 -0.00028 0.00000 -0.00152 -0.00081 0.00000
|
|
223 8D+1 0.00000 -0.00216 0.00000 0.00000 0.00021
|
|
224 8D-1 0.00259 0.00000 0.00220 -0.00464 0.00000
|
|
225 8D+2 -0.00031 0.00000 -0.00126 -0.00148 0.00000
|
|
226 8D-2 0.00000 0.00208 0.00000 0.00000 -0.00047
|
|
227 9D 0 -0.00540 0.00000 0.02172 0.00279 0.00000
|
|
228 9D+1 0.00000 0.01454 0.00000 0.00000 -0.00431
|
|
229 9D-1 -0.01280 0.00000 -0.03517 0.05258 0.00000
|
|
230 9D+2 -0.00844 0.00000 0.03792 -0.01024 0.00000
|
|
231 9D-2 0.00000 -0.00881 0.00000 0.00000 -0.00488
|
|
232 10F 0 0.00343 0.00000 0.00078 -0.00100 0.00000
|
|
233 10F+1 0.00000 0.00061 0.00000 0.00000 0.00088
|
|
234 10F-1 -0.00373 0.00000 -0.00217 0.00112 0.00000
|
|
235 10F+2 0.00409 0.00000 0.00099 -0.00133 0.00000
|
|
236 10F-2 0.00000 0.00550 0.00000 0.00000 -0.00477
|
|
237 10F+3 0.00000 -0.00361 0.00000 0.00000 0.00575
|
|
238 10F-3 -0.00202 0.00000 -0.00008 0.00067 0.00000
|
|
239 7 H 1S 0.00235 -0.01309 0.00756 -0.00268 0.00465
|
|
240 2S 0.01648 0.08858 -0.05114 0.01925 -0.03334
|
|
241 3S 0.92120 -2.54032 1.46666 -0.83795 1.45136
|
|
242 4S 0.47581 -1.75956 1.01588 -0.70035 1.21304
|
|
243 5PX 0.00052 0.00848 0.00716 0.00580 -0.00923
|
|
244 5PY -0.00030 0.00716 0.01675 -0.00253 0.00580
|
|
245 5PZ -0.02331 -0.00744 0.00429 -0.01219 0.02111
|
|
246 6PX 0.00903 -0.04318 -0.02004 -0.03076 0.04651
|
|
247 6PY -0.00521 -0.02004 -0.06631 0.01099 -0.03076
|
|
248 6PZ 0.09882 0.02720 -0.01571 0.04343 -0.07523
|
|
249 7PX 0.20759 -0.54885 0.51259 -0.08508 0.19225
|
|
250 7PY -0.11985 0.51259 0.04304 0.09400 -0.08508
|
|
251 7PZ -0.38574 -0.41993 0.24244 -0.46511 0.80559
|
|
252 8D 0 -0.00028 -0.00132 0.00076 0.00041 -0.00071
|
|
253 8D+1 0.00224 0.00111 -0.00189 0.00210 -0.00343
|
|
254 8D-1 -0.00129 -0.00189 -0.00107 -0.00100 0.00210
|
|
255 8D+2 0.00016 0.00145 0.00125 -0.00073 0.00044
|
|
256 8D-2 -0.00027 -0.00043 0.00145 0.00044 -0.00123
|
|
257 9D 0 -0.00540 0.01881 -0.01086 -0.00140 0.00242
|
|
258 9D+1 -0.01109 -0.02274 0.02153 -0.02463 0.03836
|
|
259 9D-1 0.00640 0.02153 0.00211 0.00991 -0.02463
|
|
260 9D+2 0.00422 -0.02023 0.00288 -0.00622 0.00232
|
|
261 9D-2 -0.00731 0.02624 -0.02023 0.00232 -0.00890
|
|
262 10F 0 0.00343 0.00067 -0.00039 0.00050 -0.00087
|
|
263 10F+1 -0.00323 -0.00147 0.00120 -0.00010 0.00106
|
|
264 10F-1 0.00186 0.00120 -0.00008 0.00094 -0.00010
|
|
265 10F+2 -0.00204 0.00195 0.00437 -0.00391 -0.00149
|
|
266 10F-2 0.00354 0.00212 0.00195 -0.00149 -0.00219
|
|
267 10F+3 0.00000 0.00181 0.00313 -0.00498 -0.00288
|
|
268 10F-3 -0.00202 -0.00007 0.00004 -0.00033 0.00058
|
|
269 8 H 1S 0.00235 0.01309 0.00756 -0.00268 -0.00465
|
|
270 2S 0.01648 -0.08858 -0.05114 0.01925 0.03334
|
|
271 3S 0.92120 2.54032 1.46666 -0.83795 -1.45136
|
|
272 4S 0.47581 1.75956 1.01588 -0.70035 -1.21304
|
|
273 5PX -0.00052 0.00848 -0.00716 -0.00580 -0.00923
|
|
274 5PY -0.00030 -0.00716 0.01675 -0.00253 -0.00580
|
|
275 5PZ -0.02331 0.00744 0.00429 -0.01219 -0.02111
|
|
276 6PX -0.00903 -0.04318 0.02004 0.03076 0.04651
|
|
277 6PY -0.00521 0.02004 -0.06631 0.01099 0.03076
|
|
278 6PZ 0.09882 -0.02720 -0.01571 0.04343 0.07523
|
|
279 7PX -0.20759 -0.54885 -0.51259 0.08508 0.19225
|
|
280 7PY -0.11985 -0.51259 0.04304 0.09400 0.08508
|
|
281 7PZ -0.38574 0.41993 0.24244 -0.46511 -0.80559
|
|
282 8D 0 -0.00028 0.00132 0.00076 0.00041 0.00071
|
|
283 8D+1 -0.00224 0.00111 0.00189 -0.00210 -0.00343
|
|
284 8D-1 -0.00129 0.00189 -0.00107 -0.00100 -0.00210
|
|
285 8D+2 0.00016 -0.00145 0.00125 -0.00073 -0.00044
|
|
286 8D-2 0.00027 -0.00043 -0.00145 -0.00044 -0.00123
|
|
287 9D 0 -0.00540 -0.01881 -0.01086 -0.00140 -0.00242
|
|
288 9D+1 0.01109 -0.02274 -0.02153 0.02463 0.03836
|
|
289 9D-1 0.00640 -0.02153 0.00211 0.00991 0.02463
|
|
290 9D+2 0.00422 0.02023 0.00288 -0.00622 -0.00232
|
|
291 9D-2 0.00731 0.02624 0.02023 -0.00232 -0.00890
|
|
292 10F 0 0.00343 -0.00067 -0.00039 0.00050 0.00087
|
|
293 10F+1 0.00323 -0.00147 -0.00120 0.00010 0.00106
|
|
294 10F-1 0.00186 -0.00120 -0.00008 0.00094 0.00010
|
|
295 10F+2 -0.00204 -0.00195 0.00437 -0.00391 0.00149
|
|
296 10F-2 -0.00354 0.00212 -0.00195 0.00149 -0.00219
|
|
297 10F+3 0.00000 0.00181 -0.00313 0.00498 -0.00288
|
|
298 10F-3 -0.00202 0.00007 0.00004 -0.00033 -0.00058
|
|
61 62 63 64 65
|
|
(EU)--V (EU)--V (A1G)--V (EG)--V (EG)--V
|
|
Eigenvalues -- 0.83829 0.83829 0.88986 0.89083 0.89083
|
|
1 1 Si 1S 0.00000 0.00000 -0.01216 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.01076 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.10159 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.94037 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 3.58710 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 -0.42141 0.00000 0.00000
|
|
7 7PX 0.00000 -0.02595 0.00000 -0.02957 0.00000
|
|
8 7PY -0.02595 0.00000 0.00000 0.00000 -0.02957
|
|
9 7PZ 0.00000 0.00000 -0.10621 0.00000 0.00000
|
|
10 8PX 0.00000 -0.01823 0.00000 -0.00975 0.00000
|
|
11 8PY -0.01823 0.00000 0.00000 0.00000 -0.00975
|
|
12 8PZ 0.00000 0.00000 0.00629 0.00000 0.00000
|
|
13 9PX 0.00000 -0.09291 0.00000 0.01421 0.00000
|
|
14 9PY -0.09291 0.00000 0.00000 0.00000 0.01421
|
|
15 9PZ 0.00000 0.00000 0.22848 0.00000 0.00000
|
|
16 10PX 0.00000 3.64906 0.00000 1.56128 0.00000
|
|
17 10PY 3.64906 0.00000 0.00000 0.00000 1.56128
|
|
18 10PZ 0.00000 0.00000 -0.92641 0.00000 0.00000
|
|
19 11PX 0.00000 0.86400 0.00000 2.62356 0.00000
|
|
20 11PY 0.86400 0.00000 0.00000 0.00000 2.62356
|
|
21 11PZ 0.00000 0.00000 1.37557 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 -2.02557 0.00000 0.00000
|
|
23 12D+1 0.00000 1.19543 0.00000 -1.47410 0.00000
|
|
24 12D-1 1.19543 0.00000 0.00000 0.00000 -1.47410
|
|
25 12D+2 -2.63934 0.00000 0.00000 0.00000 -1.56438
|
|
26 12D-2 0.00000 -2.63934 0.00000 -1.56438 0.00000
|
|
27 13D 0 0.00000 0.00000 0.67909 0.00000 0.00000
|
|
28 13D+1 0.00000 0.78960 0.00000 0.68154 0.00000
|
|
29 13D-1 0.78960 0.00000 0.00000 0.00000 0.68154
|
|
30 13D+2 -0.19640 0.00000 0.00000 0.00000 0.31211
|
|
31 13D-2 0.00000 -0.19640 0.00000 0.31211 0.00000
|
|
32 14D 0 0.00000 0.00000 0.03746 0.00000 0.00000
|
|
33 14D+1 0.00000 -0.03006 0.00000 0.02459 0.00000
|
|
34 14D-1 -0.03006 0.00000 0.00000 0.00000 0.02459
|
|
35 14D+2 0.05752 0.00000 0.00000 0.00000 0.05251
|
|
36 14D-2 0.00000 0.05752 0.00000 0.05251 0.00000
|
|
37 15F 0 0.00000 0.00000 0.93080 0.00000 0.00000
|
|
38 15F+1 0.00000 -0.15541 0.00000 0.62244 0.00000
|
|
39 15F-1 -0.15541 0.00000 0.00000 0.00000 0.62244
|
|
40 15F+2 -0.40095 0.00000 0.00000 0.00000 -0.54198
|
|
41 15F-2 0.00000 -0.40095 0.00000 -0.54198 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 -0.43509 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 -0.13196 0.00000 0.00000
|
|
45 16F+1 0.00000 -0.01153 0.00000 -0.04185 0.00000
|
|
46 16F-1 -0.01153 0.00000 0.00000 0.00000 -0.04185
|
|
47 16F+2 -0.05634 0.00000 0.00000 0.00000 -0.00208
|
|
48 16F-2 0.00000 -0.05634 0.00000 -0.00208 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.03377 0.00000 0.00000
|
|
51 17G 0 0.00000 0.00000 -0.01487 0.00000 0.00000
|
|
52 17G+1 0.00000 -0.05607 0.00000 -0.06660 0.00000
|
|
53 17G-1 -0.05607 0.00000 0.00000 0.00000 -0.06660
|
|
54 17G+2 -0.01373 0.00000 0.00000 0.00000 -0.02154
|
|
55 17G-2 0.00000 -0.01373 0.00000 -0.02154 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.04055 0.00000 0.00000
|
|
58 17G+4 0.03634 0.00000 0.00000 0.00000 -0.02387
|
|
59 17G-4 0.00000 -0.03634 0.00000 0.02387 0.00000
|
|
60 2 Si 1S 0.00000 0.00000 -0.01216 0.00000 0.00000
|
|
61 2S 0.00000 0.00000 0.01076 0.00000 0.00000
|
|
62 3S 0.00000 0.00000 -0.10159 0.00000 0.00000
|
|
63 4S 0.00000 0.00000 -0.94037 0.00000 0.00000
|
|
64 5S 0.00000 0.00000 3.58710 0.00000 0.00000
|
|
65 6S 0.00000 0.00000 -0.42141 0.00000 0.00000
|
|
66 7PX 0.00000 -0.02595 0.00000 0.02957 0.00000
|
|
67 7PY -0.02595 0.00000 0.00000 0.00000 0.02957
|
|
68 7PZ 0.00000 0.00000 0.10621 0.00000 0.00000
|
|
69 8PX 0.00000 -0.01823 0.00000 0.00975 0.00000
|
|
70 8PY -0.01823 0.00000 0.00000 0.00000 0.00975
|
|
71 8PZ 0.00000 0.00000 -0.00629 0.00000 0.00000
|
|
72 9PX 0.00000 -0.09291 0.00000 -0.01421 0.00000
|
|
73 9PY -0.09291 0.00000 0.00000 0.00000 -0.01421
|
|
74 9PZ 0.00000 0.00000 -0.22848 0.00000 0.00000
|
|
75 10PX 0.00000 3.64906 0.00000 -1.56128 0.00000
|
|
76 10PY 3.64906 0.00000 0.00000 0.00000 -1.56128
|
|
77 10PZ 0.00000 0.00000 0.92641 0.00000 0.00000
|
|
78 11PX 0.00000 0.86400 0.00000 -2.62356 0.00000
|
|
79 11PY 0.86400 0.00000 0.00000 0.00000 -2.62356
|
|
80 11PZ 0.00000 0.00000 -1.37557 0.00000 0.00000
|
|
81 12D 0 0.00000 0.00000 -2.02557 0.00000 0.00000
|
|
82 12D+1 0.00000 -1.19543 0.00000 -1.47410 0.00000
|
|
83 12D-1 -1.19543 0.00000 0.00000 0.00000 -1.47410
|
|
84 12D+2 2.63934 0.00000 0.00000 0.00000 -1.56438
|
|
85 12D-2 0.00000 2.63934 0.00000 -1.56438 0.00000
|
|
86 13D 0 0.00000 0.00000 0.67909 0.00000 0.00000
|
|
87 13D+1 0.00000 -0.78960 0.00000 0.68154 0.00000
|
|
88 13D-1 -0.78960 0.00000 0.00000 0.00000 0.68154
|
|
89 13D+2 0.19640 0.00000 0.00000 0.00000 0.31211
|
|
90 13D-2 0.00000 0.19640 0.00000 0.31211 0.00000
|
|
91 14D 0 0.00000 0.00000 0.03746 0.00000 0.00000
|
|
92 14D+1 0.00000 0.03006 0.00000 0.02459 0.00000
|
|
93 14D-1 0.03006 0.00000 0.00000 0.00000 0.02459
|
|
94 14D+2 -0.05752 0.00000 0.00000 0.00000 0.05251
|
|
95 14D-2 0.00000 -0.05752 0.00000 0.05251 0.00000
|
|
96 15F 0 0.00000 0.00000 -0.93080 0.00000 0.00000
|
|
97 15F+1 0.00000 -0.15541 0.00000 -0.62244 0.00000
|
|
98 15F-1 -0.15541 0.00000 0.00000 0.00000 -0.62244
|
|
99 15F+2 -0.40095 0.00000 0.00000 0.00000 0.54198
|
|
100 15F-2 0.00000 -0.40095 0.00000 0.54198 0.00000
|
|
101 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 15F-3 0.00000 0.00000 0.43509 0.00000 0.00000
|
|
103 16F 0 0.00000 0.00000 0.13196 0.00000 0.00000
|
|
104 16F+1 0.00000 -0.01153 0.00000 0.04185 0.00000
|
|
105 16F-1 -0.01153 0.00000 0.00000 0.00000 0.04185
|
|
106 16F+2 -0.05634 0.00000 0.00000 0.00000 0.00208
|
|
107 16F-2 0.00000 -0.05634 0.00000 0.00208 0.00000
|
|
108 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 16F-3 0.00000 0.00000 -0.03377 0.00000 0.00000
|
|
110 17G 0 0.00000 0.00000 -0.01487 0.00000 0.00000
|
|
111 17G+1 0.00000 0.05607 0.00000 -0.06660 0.00000
|
|
112 17G-1 0.05607 0.00000 0.00000 0.00000 -0.06660
|
|
113 17G+2 0.01373 0.00000 0.00000 0.00000 -0.02154
|
|
114 17G-2 0.00000 0.01373 0.00000 -0.02154 0.00000
|
|
115 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 17G-3 0.00000 0.00000 0.04055 0.00000 0.00000
|
|
117 17G+4 -0.03634 0.00000 0.00000 0.00000 -0.02387
|
|
118 17G-4 0.00000 0.03634 0.00000 0.02387 0.00000
|
|
119 3 H 1S -0.02423 0.00000 -0.00491 0.00000 0.00061
|
|
120 2S 0.13127 0.00000 0.03475 0.00000 0.07681
|
|
121 3S -3.34547 0.00000 -0.27067 0.00000 -0.88813
|
|
122 4S -1.84483 0.00000 -0.33576 0.00000 -2.00600
|
|
123 5PX 0.00000 0.01573 0.00000 0.01379 0.00000
|
|
124 5PY 0.00106 0.00000 0.00479 0.00000 -0.00297
|
|
125 5PZ -0.02040 0.00000 0.00688 0.00000 0.01365
|
|
126 6PX 0.00000 -0.06085 0.00000 -0.05784 0.00000
|
|
127 6PY 0.00659 0.00000 -0.02714 0.00000 0.00975
|
|
128 6PZ 0.08383 0.00000 -0.03660 0.00000 -0.04797
|
|
129 7PX 0.00000 0.44393 0.00000 0.53289 0.00000
|
|
130 7PY 1.13309 0.00000 0.09250 0.00000 0.40361
|
|
131 7PZ -0.10676 0.00000 0.42070 0.00000 0.24200
|
|
132 8D 0 -0.00198 0.00000 0.00480 0.00000 -0.00050
|
|
133 8D+1 0.00000 -0.00208 0.00000 -0.00022 0.00000
|
|
134 8D-1 0.00091 0.00000 0.00427 0.00000 -0.00453
|
|
135 8D+2 -0.00560 0.00000 -0.00124 0.00000 -0.00504
|
|
136 8D-2 0.00000 0.00131 0.00000 0.00485 0.00000
|
|
137 9D 0 0.03445 0.00000 -0.03162 0.00000 0.01822
|
|
138 9D+1 0.00000 0.01570 0.00000 -0.00245 0.00000
|
|
139 9D-1 -0.03003 0.00000 -0.02702 0.00000 0.02538
|
|
140 9D+2 0.07525 0.00000 0.00519 0.00000 0.04342
|
|
141 9D-2 0.00000 -0.00962 0.00000 -0.03371 0.00000
|
|
142 10F 0 -0.00164 0.00000 0.00232 0.00000 -0.00057
|
|
143 10F+1 0.00000 0.00024 0.00000 -0.00039 0.00000
|
|
144 10F-1 -0.00754 0.00000 -0.00097 0.00000 -0.00556
|
|
145 10F+2 0.00118 0.00000 0.00225 0.00000 0.00159
|
|
146 10F-2 0.00000 -0.00187 0.00000 -0.00158 0.00000
|
|
147 10F+3 0.00000 0.00196 0.00000 0.00291 0.00000
|
|
148 10F-3 -0.00532 0.00000 -0.00385 0.00000 -0.00168
|
|
149 4 H 1S 0.01211 0.02098 -0.00491 -0.00053 -0.00030
|
|
150 2S -0.06563 -0.11368 0.03475 -0.06652 -0.03840
|
|
151 3S 1.67273 2.89726 -0.27067 0.76914 0.44406
|
|
152 4S 0.92241 1.59767 -0.33576 1.73725 1.00300
|
|
153 5PX -0.00635 0.00473 -0.00415 0.00122 -0.00726
|
|
154 5PY 0.01206 -0.00635 -0.00239 -0.00726 0.00960
|
|
155 5PZ 0.01020 0.01766 0.00688 -0.01182 -0.00682
|
|
156 6PX 0.02920 -0.01027 0.02350 -0.00714 0.02927
|
|
157 6PY -0.04399 0.02920 0.01357 0.02927 -0.04094
|
|
158 6PZ -0.04192 -0.07260 -0.03660 0.04154 0.02398
|
|
159 7PX 0.29842 0.96080 -0.08011 0.43593 -0.05598
|
|
160 7PY 0.61622 0.29842 -0.04625 -0.05598 0.50057
|
|
161 7PZ 0.05338 0.09246 0.42070 -0.20958 -0.12100
|
|
162 8D 0 0.00099 0.00171 0.00480 0.00043 0.00025
|
|
163 8D+1 0.00130 0.00017 -0.00370 -0.00345 -0.00187
|
|
164 8D-1 -0.00133 0.00130 -0.00213 -0.00187 -0.00130
|
|
165 8D+2 -0.00042 -0.00299 0.00062 -0.00428 0.00238
|
|
166 8D-2 -0.00299 -0.00387 0.00107 -0.00257 -0.00428
|
|
167 9D 0 -0.01723 -0.02984 -0.03162 -0.01578 -0.00911
|
|
168 9D+1 -0.01980 -0.01860 0.02340 0.01842 0.01205
|
|
169 9D-1 0.00426 -0.01980 0.01351 0.01205 0.00451
|
|
170 9D+2 0.01160 0.03675 -0.00260 0.03340 -0.01443
|
|
171 9D-2 0.03675 0.05403 -0.00450 0.02414 0.03340
|
|
172 10F 0 0.00082 0.00142 0.00232 0.00050 0.00029
|
|
173 10F+1 -0.00337 -0.00560 0.00084 -0.00427 -0.00224
|
|
174 10F-1 -0.00171 -0.00337 0.00049 -0.00224 -0.00169
|
|
175 10F+2 -0.00111 0.00132 -0.00112 0.00137 -0.00079
|
|
176 10F-2 0.00132 0.00041 -0.00195 0.00080 0.00137
|
|
177 10F+3 0.00170 -0.00098 0.00000 -0.00146 0.00252
|
|
178 10F-3 0.00266 0.00461 -0.00385 0.00146 0.00084
|
|
179 5 H 1S 0.01211 -0.02098 -0.00491 0.00053 -0.00030
|
|
180 2S -0.06563 0.11368 0.03475 0.06652 -0.03840
|
|
181 3S 1.67273 -2.89726 -0.27067 -0.76914 0.44406
|
|
182 4S 0.92241 -1.59767 -0.33576 -1.73725 1.00300
|
|
183 5PX 0.00635 0.00473 0.00415 0.00122 0.00726
|
|
184 5PY 0.01206 0.00635 -0.00239 0.00726 0.00960
|
|
185 5PZ 0.01020 -0.01766 0.00688 0.01182 -0.00682
|
|
186 6PX -0.02920 -0.01027 -0.02350 -0.00714 -0.02927
|
|
187 6PY -0.04399 -0.02920 0.01357 -0.02927 -0.04094
|
|
188 6PZ -0.04192 0.07260 -0.03660 -0.04154 0.02398
|
|
189 7PX -0.29842 0.96080 0.08011 0.43593 0.05598
|
|
190 7PY 0.61622 -0.29842 -0.04625 0.05598 0.50057
|
|
191 7PZ 0.05338 -0.09246 0.42070 0.20958 -0.12100
|
|
192 8D 0 0.00099 -0.00171 0.00480 -0.00043 0.00025
|
|
193 8D+1 -0.00130 0.00017 0.00370 -0.00345 0.00187
|
|
194 8D-1 -0.00133 -0.00130 -0.00213 0.00187 -0.00130
|
|
195 8D+2 -0.00042 0.00299 0.00062 0.00428 0.00238
|
|
196 8D-2 0.00299 -0.00387 -0.00107 -0.00257 0.00428
|
|
197 9D 0 -0.01723 0.02984 -0.03162 0.01578 -0.00911
|
|
198 9D+1 0.01980 -0.01860 -0.02340 0.01842 -0.01205
|
|
199 9D-1 0.00426 0.01980 0.01351 -0.01205 0.00451
|
|
200 9D+2 0.01160 -0.03675 -0.00260 -0.03340 -0.01443
|
|
201 9D-2 -0.03675 0.05403 0.00450 0.02414 -0.03340
|
|
202 10F 0 0.00082 -0.00142 0.00232 -0.00050 0.00029
|
|
203 10F+1 0.00337 -0.00560 -0.00084 -0.00427 0.00224
|
|
204 10F-1 -0.00171 0.00337 0.00049 0.00224 -0.00169
|
|
205 10F+2 -0.00111 -0.00132 -0.00112 -0.00137 -0.00079
|
|
206 10F-2 -0.00132 0.00041 0.00195 0.00080 -0.00137
|
|
207 10F+3 -0.00170 -0.00098 0.00000 -0.00146 -0.00252
|
|
208 10F-3 0.00266 -0.00461 -0.00385 -0.00146 0.00084
|
|
209 6 H 1S 0.02423 0.00000 -0.00491 0.00000 0.00061
|
|
210 2S -0.13127 0.00000 0.03475 0.00000 0.07681
|
|
211 3S 3.34547 0.00000 -0.27067 0.00000 -0.88813
|
|
212 4S 1.84483 0.00000 -0.33576 0.00000 -2.00600
|
|
213 5PX 0.00000 0.01573 0.00000 -0.01379 0.00000
|
|
214 5PY 0.00106 0.00000 -0.00479 0.00000 0.00297
|
|
215 5PZ -0.02040 0.00000 -0.00688 0.00000 -0.01365
|
|
216 6PX 0.00000 -0.06085 0.00000 0.05784 0.00000
|
|
217 6PY 0.00659 0.00000 0.02714 0.00000 -0.00975
|
|
218 6PZ 0.08383 0.00000 0.03660 0.00000 0.04797
|
|
219 7PX 0.00000 0.44393 0.00000 -0.53289 0.00000
|
|
220 7PY 1.13309 0.00000 -0.09250 0.00000 -0.40361
|
|
221 7PZ -0.10676 0.00000 -0.42070 0.00000 -0.24200
|
|
222 8D 0 0.00198 0.00000 0.00480 0.00000 -0.00050
|
|
223 8D+1 0.00000 0.00208 0.00000 -0.00022 0.00000
|
|
224 8D-1 -0.00091 0.00000 0.00427 0.00000 -0.00453
|
|
225 8D+2 0.00560 0.00000 -0.00124 0.00000 -0.00504
|
|
226 8D-2 0.00000 -0.00131 0.00000 0.00485 0.00000
|
|
227 9D 0 -0.03445 0.00000 -0.03162 0.00000 0.01822
|
|
228 9D+1 0.00000 -0.01570 0.00000 -0.00245 0.00000
|
|
229 9D-1 0.03003 0.00000 -0.02702 0.00000 0.02538
|
|
230 9D+2 -0.07525 0.00000 0.00519 0.00000 0.04342
|
|
231 9D-2 0.00000 0.00962 0.00000 -0.03371 0.00000
|
|
232 10F 0 -0.00164 0.00000 -0.00232 0.00000 0.00057
|
|
233 10F+1 0.00000 0.00024 0.00000 0.00039 0.00000
|
|
234 10F-1 -0.00754 0.00000 0.00097 0.00000 0.00556
|
|
235 10F+2 0.00118 0.00000 -0.00225 0.00000 -0.00159
|
|
236 10F-2 0.00000 -0.00187 0.00000 0.00158 0.00000
|
|
237 10F+3 0.00000 0.00196 0.00000 -0.00291 0.00000
|
|
238 10F-3 -0.00532 0.00000 0.00385 0.00000 0.00168
|
|
239 7 H 1S -0.01211 0.02098 -0.00491 0.00053 -0.00030
|
|
240 2S 0.06563 -0.11368 0.03475 0.06652 -0.03840
|
|
241 3S -1.67273 2.89726 -0.27067 -0.76914 0.44406
|
|
242 4S -0.92241 1.59767 -0.33576 -1.73725 1.00300
|
|
243 5PX 0.00635 0.00473 -0.00415 -0.00122 -0.00726
|
|
244 5PY 0.01206 0.00635 0.00239 -0.00726 -0.00960
|
|
245 5PZ 0.01020 -0.01766 -0.00688 -0.01182 0.00682
|
|
246 6PX -0.02920 -0.01027 0.02350 0.00714 0.02927
|
|
247 6PY -0.04399 -0.02920 -0.01357 0.02927 0.04094
|
|
248 6PZ -0.04192 0.07260 0.03660 0.04154 -0.02398
|
|
249 7PX -0.29842 0.96080 -0.08011 -0.43593 -0.05598
|
|
250 7PY 0.61622 -0.29842 0.04625 -0.05598 -0.50057
|
|
251 7PZ 0.05338 -0.09246 -0.42070 -0.20958 0.12100
|
|
252 8D 0 -0.00099 0.00171 0.00480 -0.00043 0.00025
|
|
253 8D+1 0.00130 -0.00017 0.00370 -0.00345 0.00187
|
|
254 8D-1 0.00133 0.00130 -0.00213 0.00187 -0.00130
|
|
255 8D+2 0.00042 -0.00299 0.00062 0.00428 0.00238
|
|
256 8D-2 -0.00299 0.00387 -0.00107 -0.00257 0.00428
|
|
257 9D 0 0.01723 -0.02984 -0.03162 0.01578 -0.00911
|
|
258 9D+1 -0.01980 0.01860 -0.02340 0.01842 -0.01205
|
|
259 9D-1 -0.00426 -0.01980 0.01351 -0.01205 0.00451
|
|
260 9D+2 -0.01160 0.03675 -0.00260 -0.03340 -0.01443
|
|
261 9D-2 0.03675 -0.05403 0.00450 0.02414 -0.03340
|
|
262 10F 0 0.00082 -0.00142 -0.00232 0.00050 -0.00029
|
|
263 10F+1 0.00337 -0.00560 0.00084 0.00427 -0.00224
|
|
264 10F-1 -0.00171 0.00337 -0.00049 -0.00224 0.00169
|
|
265 10F+2 -0.00111 -0.00132 0.00112 0.00137 0.00079
|
|
266 10F-2 -0.00132 0.00041 -0.00195 -0.00080 0.00137
|
|
267 10F+3 -0.00170 -0.00098 0.00000 0.00146 0.00252
|
|
268 10F-3 0.00266 -0.00461 0.00385 0.00146 -0.00084
|
|
269 8 H 1S -0.01211 -0.02098 -0.00491 -0.00053 -0.00030
|
|
270 2S 0.06563 0.11368 0.03475 -0.06652 -0.03840
|
|
271 3S -1.67273 -2.89726 -0.27067 0.76914 0.44406
|
|
272 4S -0.92241 -1.59767 -0.33576 1.73725 1.00300
|
|
273 5PX -0.00635 0.00473 0.00415 -0.00122 0.00726
|
|
274 5PY 0.01206 -0.00635 0.00239 0.00726 -0.00960
|
|
275 5PZ 0.01020 0.01766 -0.00688 0.01182 0.00682
|
|
276 6PX 0.02920 -0.01027 -0.02350 0.00714 -0.02927
|
|
277 6PY -0.04399 0.02920 -0.01357 -0.02927 0.04094
|
|
278 6PZ -0.04192 -0.07260 0.03660 -0.04154 -0.02398
|
|
279 7PX 0.29842 0.96080 0.08011 -0.43593 0.05598
|
|
280 7PY 0.61622 0.29842 0.04625 0.05598 -0.50057
|
|
281 7PZ 0.05338 0.09246 -0.42070 0.20958 0.12100
|
|
282 8D 0 -0.00099 -0.00171 0.00480 0.00043 0.00025
|
|
283 8D+1 -0.00130 -0.00017 -0.00370 -0.00345 -0.00187
|
|
284 8D-1 0.00133 -0.00130 -0.00213 -0.00187 -0.00130
|
|
285 8D+2 0.00042 0.00299 0.00062 -0.00428 0.00238
|
|
286 8D-2 0.00299 0.00387 0.00107 -0.00257 -0.00428
|
|
287 9D 0 0.01723 0.02984 -0.03162 -0.01578 -0.00911
|
|
288 9D+1 0.01980 0.01860 0.02340 0.01842 0.01205
|
|
289 9D-1 -0.00426 0.01980 0.01351 0.01205 0.00451
|
|
290 9D+2 -0.01160 -0.03675 -0.00260 0.03340 -0.01443
|
|
291 9D-2 -0.03675 -0.05403 -0.00450 0.02414 0.03340
|
|
292 10F 0 0.00082 0.00142 -0.00232 -0.00050 -0.00029
|
|
293 10F+1 -0.00337 -0.00560 -0.00084 0.00427 0.00224
|
|
294 10F-1 -0.00171 -0.00337 -0.00049 0.00224 0.00169
|
|
295 10F+2 -0.00111 0.00132 0.00112 -0.00137 0.00079
|
|
296 10F-2 0.00132 0.00041 0.00195 -0.00080 -0.00137
|
|
297 10F+3 0.00170 -0.00098 0.00000 0.00146 -0.00252
|
|
298 10F-3 0.00266 0.00461 0.00385 -0.00146 -0.00084
|
|
66 67 68 69 70
|
|
(A1G)--V (A2U)--V (A1U)--V (EU)--V (EU)--V
|
|
Eigenvalues -- 0.93451 0.95463 0.95516 0.97238 0.97238
|
|
1 1 Si 1S 0.02446 0.00976 0.00000 0.00000 0.00000
|
|
2 2S -0.04092 -0.06601 0.00000 0.00000 0.00000
|
|
3 3S 0.16837 -0.01506 0.00000 0.00000 0.00000
|
|
4 4S -0.47117 -2.71241 0.00000 0.00000 0.00000
|
|
5 5S 2.04125 6.57880 0.00000 0.00000 0.00000
|
|
6 6S 3.06986 6.97253 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.11517
|
|
8 7PY 0.00000 0.00000 0.00000 0.11517 0.00000
|
|
9 7PZ -0.05177 -0.00465 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.01669
|
|
11 8PY 0.00000 0.00000 0.00000 0.01669 0.00000
|
|
12 8PZ -0.02676 -0.02488 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 -0.59723
|
|
14 9PY 0.00000 0.00000 0.00000 -0.59723 0.00000
|
|
15 9PZ 0.05399 0.16489 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 3.02447
|
|
17 10PY 0.00000 0.00000 0.00000 3.02447 0.00000
|
|
18 10PZ 1.48417 -1.12313 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.80969
|
|
20 11PY 0.00000 0.00000 0.00000 -0.80969 0.00000
|
|
21 11PZ 0.59773 -1.47668 0.00000 0.00000 0.00000
|
|
22 12D 0 -0.71195 0.52945 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.26034
|
|
24 12D-1 0.00000 0.00000 0.00000 0.26034 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.35121 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.35121
|
|
27 13D 0 -0.04011 -0.11342 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.70125
|
|
29 13D-1 0.00000 0.00000 0.00000 0.70125 0.00000
|
|
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|
|
286 8D-2 -0.00143 -0.00077 0.00752 -0.00116 0.00505
|
|
287 9D 0 -0.00861 -0.01452 0.00000 0.00918 0.01590
|
|
288 9D+1 0.00314 -0.02900 -0.01945 0.06170 0.06548
|
|
289 9D-1 0.00181 -0.01674 0.03368 -0.00577 0.06170
|
|
290 9D+2 -0.00144 0.02079 0.10753 -0.06620 -0.00756
|
|
291 9D-2 -0.00249 0.03601 -0.06208 -0.00756 -0.07493
|
|
292 10F 0 -0.00290 -0.00143 0.00000 0.00030 0.00052
|
|
293 10F+1 -0.00289 -0.00052 0.00122 0.00066 0.00122
|
|
294 10F-1 -0.00167 -0.00030 -0.00211 0.00046 0.00066
|
|
295 10F+2 0.00108 0.00092 0.00394 -0.00321 -0.00037
|
|
296 10F-2 0.00188 0.00160 -0.00228 -0.00037 -0.00364
|
|
297 10F+3 0.00000 0.00000 -0.00919 0.00328 -0.00189
|
|
298 10F-3 0.00222 -0.00144 0.00000 0.00078 0.00135
|
|
71 72 73 74 75
|
|
(A2U)--V (EU)--V (EU)--V (EG)--V (EG)--V
|
|
Eigenvalues -- 0.97364 1.03265 1.03265 1.05041 1.05041
|
|
1 1 Si 1S 0.02442 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.01098 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.21245 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -0.65957 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 4.13095 0.00000 0.00000 0.00000 0.00000
|
|
6 6S -2.20486 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 -0.09461 0.00000 0.07704 0.00000
|
|
8 7PY 0.00000 0.00000 -0.09461 0.00000 0.07704
|
|
9 7PZ 0.12775 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 -0.02190 0.00000 0.00171 0.00000
|
|
11 8PY 0.00000 0.00000 -0.02190 0.00000 0.00171
|
|
12 8PZ 0.01807 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.17081 0.00000 -0.47628 0.00000
|
|
14 9PY 0.00000 0.00000 0.17081 0.00000 -0.47628
|
|
15 9PZ -0.68446 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 1.40301 0.00000 3.70329 0.00000
|
|
17 10PY 0.00000 0.00000 1.40301 0.00000 3.70329
|
|
18 10PZ 5.51270 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.42005 0.00000 0.01693 0.00000
|
|
20 11PY 0.00000 0.00000 0.42005 0.00000 0.01693
|
|
21 11PZ 2.30329 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 -3.13887 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.91729 0.00000 -0.82758 0.00000
|
|
24 12D-1 0.00000 0.00000 0.91729 0.00000 -0.82758
|
|
25 12D+2 0.00000 0.00000 -0.08207 0.00000 0.05305
|
|
26 12D-2 0.00000 -0.08207 0.00000 0.05305 0.00000
|
|
27 13D 0 -0.55005 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 -0.38047 0.00000 1.06142 0.00000
|
|
29 13D-1 0.00000 0.00000 -0.38047 0.00000 1.06142
|
|
30 13D+2 0.00000 0.00000 0.23496 0.00000 -0.50225
|
|
31 13D-2 0.00000 0.23496 0.00000 -0.50225 0.00000
|
|
32 14D 0 0.21616 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.01726 0.00000 0.00375 0.00000
|
|
34 14D-1 0.00000 0.00000 0.01726 0.00000 0.00375
|
|
35 14D+2 0.00000 0.00000 0.04012 0.00000 0.03394
|
|
36 14D-2 0.00000 0.04012 0.00000 0.03394 0.00000
|
|
37 15F 0 0.27698 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 -0.63644 0.00000 -0.32017 0.00000
|
|
39 15F-1 0.00000 0.00000 -0.63644 0.00000 -0.32017
|
|
40 15F+2 0.00000 0.00000 -0.19306 0.00000 0.34600
|
|
41 15F-2 0.00000 -0.19306 0.00000 0.34600 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 -1.08164 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 -0.04670 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.05128 0.00000 -0.02663 0.00000
|
|
46 16F-1 0.00000 0.00000 0.05128 0.00000 -0.02663
|
|
47 16F+2 0.00000 0.00000 0.03904 0.00000 -0.08253
|
|
48 16F-2 0.00000 0.03904 0.00000 -0.08253 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 -0.07306 0.00000 0.00000 0.00000 0.00000
|
|
51 17G 0 -0.05127 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 -0.04187 0.00000 -0.09629 0.00000
|
|
53 17G-1 0.00000 0.00000 -0.04187 0.00000 -0.09629
|
|
54 17G+2 0.00000 0.00000 0.01437 0.00000 0.05078
|
|
55 17G-2 0.00000 0.01437 0.00000 0.05078 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 -0.08440 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.03559 0.00000 0.12874
|
|
59 17G-4 0.00000 -0.03559 0.00000 -0.12874 0.00000
|
|
60 2 Si 1S -0.02442 0.00000 0.00000 0.00000 0.00000
|
|
61 2S 0.01098 0.00000 0.00000 0.00000 0.00000
|
|
62 3S -0.21245 0.00000 0.00000 0.00000 0.00000
|
|
63 4S 0.65957 0.00000 0.00000 0.00000 0.00000
|
|
64 5S -4.13095 0.00000 0.00000 0.00000 0.00000
|
|
65 6S 2.20486 0.00000 0.00000 0.00000 0.00000
|
|
66 7PX 0.00000 -0.09461 0.00000 -0.07704 0.00000
|
|
67 7PY 0.00000 0.00000 -0.09461 0.00000 -0.07704
|
|
68 7PZ 0.12775 0.00000 0.00000 0.00000 0.00000
|
|
69 8PX 0.00000 -0.02190 0.00000 -0.00171 0.00000
|
|
70 8PY 0.00000 0.00000 -0.02190 0.00000 -0.00171
|
|
71 8PZ 0.01807 0.00000 0.00000 0.00000 0.00000
|
|
72 9PX 0.00000 0.17081 0.00000 0.47628 0.00000
|
|
73 9PY 0.00000 0.00000 0.17081 0.00000 0.47628
|
|
74 9PZ -0.68446 0.00000 0.00000 0.00000 0.00000
|
|
75 10PX 0.00000 1.40301 0.00000 -3.70329 0.00000
|
|
76 10PY 0.00000 0.00000 1.40301 0.00000 -3.70329
|
|
77 10PZ 5.51270 0.00000 0.00000 0.00000 0.00000
|
|
78 11PX 0.00000 0.42005 0.00000 -0.01693 0.00000
|
|
79 11PY 0.00000 0.00000 0.42005 0.00000 -0.01693
|
|
80 11PZ 2.30329 0.00000 0.00000 0.00000 0.00000
|
|
81 12D 0 3.13887 0.00000 0.00000 0.00000 0.00000
|
|
82 12D+1 0.00000 -0.91729 0.00000 -0.82758 0.00000
|
|
83 12D-1 0.00000 0.00000 -0.91729 0.00000 -0.82758
|
|
84 12D+2 0.00000 0.00000 0.08207 0.00000 0.05305
|
|
85 12D-2 0.00000 0.08207 0.00000 0.05305 0.00000
|
|
86 13D 0 0.55005 0.00000 0.00000 0.00000 0.00000
|
|
87 13D+1 0.00000 0.38047 0.00000 1.06142 0.00000
|
|
88 13D-1 0.00000 0.00000 0.38047 0.00000 1.06142
|
|
89 13D+2 0.00000 0.00000 -0.23496 0.00000 -0.50225
|
|
90 13D-2 0.00000 -0.23496 0.00000 -0.50225 0.00000
|
|
91 14D 0 -0.21616 0.00000 0.00000 0.00000 0.00000
|
|
92 14D+1 0.00000 -0.01726 0.00000 0.00375 0.00000
|
|
93 14D-1 0.00000 0.00000 -0.01726 0.00000 0.00375
|
|
94 14D+2 0.00000 0.00000 -0.04012 0.00000 0.03394
|
|
95 14D-2 0.00000 -0.04012 0.00000 0.03394 0.00000
|
|
96 15F 0 0.27698 0.00000 0.00000 0.00000 0.00000
|
|
97 15F+1 0.00000 -0.63644 0.00000 0.32017 0.00000
|
|
98 15F-1 0.00000 0.00000 -0.63644 0.00000 0.32017
|
|
99 15F+2 0.00000 0.00000 -0.19306 0.00000 -0.34600
|
|
100 15F-2 0.00000 -0.19306 0.00000 -0.34600 0.00000
|
|
101 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 15F-3 -1.08164 0.00000 0.00000 0.00000 0.00000
|
|
103 16F 0 -0.04670 0.00000 0.00000 0.00000 0.00000
|
|
104 16F+1 0.00000 0.05128 0.00000 0.02663 0.00000
|
|
105 16F-1 0.00000 0.00000 0.05128 0.00000 0.02663
|
|
106 16F+2 0.00000 0.00000 0.03904 0.00000 0.08253
|
|
107 16F-2 0.00000 0.03904 0.00000 0.08253 0.00000
|
|
108 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 16F-3 -0.07306 0.00000 0.00000 0.00000 0.00000
|
|
110 17G 0 0.05127 0.00000 0.00000 0.00000 0.00000
|
|
111 17G+1 0.00000 0.04187 0.00000 -0.09629 0.00000
|
|
112 17G-1 0.00000 0.00000 0.04187 0.00000 -0.09629
|
|
113 17G+2 0.00000 0.00000 -0.01437 0.00000 0.05078
|
|
114 17G-2 0.00000 -0.01437 0.00000 0.05078 0.00000
|
|
115 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 17G-3 0.08440 0.00000 0.00000 0.00000 0.00000
|
|
117 17G+4 0.00000 0.00000 -0.03559 0.00000 0.12874
|
|
118 17G-4 0.00000 0.03559 0.00000 -0.12874 0.00000
|
|
119 3 H 1S -0.01052 0.00000 -0.00572 0.00000 -0.00938
|
|
120 2S 0.06169 0.00000 0.03908 0.00000 0.00742
|
|
121 3S -2.28131 0.00000 -0.77793 0.00000 -1.90226
|
|
122 4S -1.36442 0.00000 -0.67319 0.00000 -0.13381
|
|
123 5PX 0.00000 -0.02860 0.00000 -0.02598 0.00000
|
|
124 5PY 0.00572 0.00000 0.01013 0.00000 -0.01783
|
|
125 5PZ 0.01623 0.00000 -0.00646 0.00000 0.00112
|
|
126 6PX 0.00000 0.12709 0.00000 0.12234 0.00000
|
|
127 6PY -0.01823 0.00000 -0.03629 0.00000 0.09745
|
|
128 6PZ -0.06787 0.00000 0.01536 0.00000 0.00142
|
|
129 7PX 0.00000 -0.77173 0.00000 -0.93712 0.00000
|
|
130 7PY 1.07254 0.00000 0.21405 0.00000 0.63291
|
|
131 7PZ 0.83357 0.00000 0.02033 0.00000 0.80308
|
|
132 8D 0 -0.00086 0.00000 0.00740 0.00000 0.00342
|
|
133 8D+1 0.00000 -0.00080 0.00000 -0.00454 0.00000
|
|
134 8D-1 0.00523 0.00000 0.00079 0.00000 0.01074
|
|
135 8D+2 -0.00568 0.00000 0.00214 0.00000 -0.00748
|
|
136 8D-2 0.00000 -0.00240 0.00000 -0.00887 0.00000
|
|
137 9D 0 0.01871 0.00000 -0.05081 0.00000 -0.00563
|
|
138 9D+1 0.00000 0.00475 0.00000 0.03466 0.00000
|
|
139 9D-1 -0.05459 0.00000 -0.00847 0.00000 -0.12191
|
|
140 9D+2 0.06489 0.00000 -0.01664 0.00000 0.09833
|
|
141 9D-2 0.00000 0.01824 0.00000 0.07172 0.00000
|
|
142 10F 0 -0.00131 0.00000 -0.00045 0.00000 -0.00192
|
|
143 10F+1 0.00000 -0.00070 0.00000 0.00059 0.00000
|
|
144 10F-1 -0.00090 0.00000 0.00071 0.00000 -0.00140
|
|
145 10F+2 -0.00322 0.00000 -0.00108 0.00000 -0.00555
|
|
146 10F-2 0.00000 -0.00462 0.00000 -0.00398 0.00000
|
|
147 10F+3 0.00000 0.00579 0.00000 0.00912 0.00000
|
|
148 10F-3 -0.00468 0.00000 0.00231 0.00000 -0.00263
|
|
149 4 H 1S -0.01052 0.00495 0.00286 0.00812 0.00469
|
|
150 2S 0.06169 -0.03385 -0.01954 -0.00642 -0.00371
|
|
151 3S -2.28131 0.67371 0.38897 1.64741 0.95113
|
|
152 4S -1.36442 0.58300 0.33660 0.11588 0.06690
|
|
153 5PX -0.00496 0.00045 0.01677 -0.01987 0.00353
|
|
154 5PY -0.00286 0.01677 -0.01892 0.00353 -0.02394
|
|
155 5PZ 0.01623 0.00559 0.00323 -0.00097 -0.00056
|
|
156 6PX 0.01579 0.00455 -0.07075 0.10367 -0.01077
|
|
157 6PY 0.00912 -0.07075 0.08624 -0.01077 0.11611
|
|
158 6PZ -0.06787 -0.01330 -0.00768 -0.00123 -0.00071
|
|
159 7PX -0.92884 -0.03240 0.42686 0.24040 0.67984
|
|
160 7PY -0.53627 0.42686 -0.52529 0.67984 -0.54461
|
|
161 7PZ 0.83357 -0.01761 -0.01017 -0.69548 -0.40154
|
|
162 8D 0 -0.00086 -0.00640 -0.00370 -0.00296 -0.00171
|
|
163 8D+1 -0.00453 0.00040 0.00069 0.00692 0.00662
|
|
164 8D-1 -0.00261 0.00069 -0.00040 0.00662 -0.00072
|
|
165 8D+2 0.00284 0.00197 -0.00127 0.00061 -0.00853
|
|
166 8D-2 0.00492 0.00100 0.00197 -0.00783 0.00061
|
|
167 9D 0 0.01871 0.04400 0.02541 0.00487 0.00281
|
|
168 9D+1 0.04728 -0.00516 -0.00573 -0.08277 -0.06780
|
|
169 9D-1 0.02730 -0.00573 0.00145 -0.06780 -0.00448
|
|
170 9D+2 -0.03245 -0.01510 0.00952 0.01152 0.07838
|
|
171 9D-2 -0.05620 -0.00792 -0.01510 0.09168 0.01152
|
|
172 10F 0 -0.00131 0.00039 0.00023 0.00167 0.00096
|
|
173 10F+1 0.00078 0.00036 0.00061 -0.00090 -0.00086
|
|
174 10F-1 0.00045 0.00061 -0.00035 -0.00086 0.00009
|
|
175 10F+2 0.00161 0.00153 -0.00374 -0.00068 -0.00438
|
|
176 10F-2 0.00279 -0.00197 0.00153 -0.00516 -0.00068
|
|
177 10F+3 0.00000 -0.00290 0.00502 -0.00456 0.00790
|
|
178 10F-3 -0.00468 -0.00200 -0.00115 0.00228 0.00132
|
|
179 5 H 1S -0.01052 -0.00495 0.00286 -0.00812 0.00469
|
|
180 2S 0.06169 0.03385 -0.01954 0.00642 -0.00371
|
|
181 3S -2.28131 -0.67371 0.38897 -1.64741 0.95113
|
|
182 4S -1.36442 -0.58300 0.33660 -0.11588 0.06690
|
|
183 5PX 0.00496 0.00045 -0.01677 -0.01987 -0.00353
|
|
184 5PY -0.00286 -0.01677 -0.01892 -0.00353 -0.02394
|
|
185 5PZ 0.01623 -0.00559 0.00323 0.00097 -0.00056
|
|
186 6PX -0.01579 0.00455 0.07075 0.10367 0.01077
|
|
187 6PY 0.00912 0.07075 0.08624 0.01077 0.11611
|
|
188 6PZ -0.06787 0.01330 -0.00768 0.00123 -0.00071
|
|
189 7PX 0.92884 -0.03240 -0.42686 0.24040 -0.67984
|
|
190 7PY -0.53627 -0.42686 -0.52529 -0.67984 -0.54461
|
|
191 7PZ 0.83357 0.01761 -0.01017 0.69548 -0.40154
|
|
192 8D 0 -0.00086 0.00640 -0.00370 0.00296 -0.00171
|
|
193 8D+1 0.00453 0.00040 -0.00069 0.00692 -0.00662
|
|
194 8D-1 -0.00261 -0.00069 -0.00040 -0.00662 -0.00072
|
|
195 8D+2 0.00284 -0.00197 -0.00127 -0.00061 -0.00853
|
|
196 8D-2 -0.00492 0.00100 -0.00197 -0.00783 -0.00061
|
|
197 9D 0 0.01871 -0.04400 0.02541 -0.00487 0.00281
|
|
198 9D+1 -0.04728 -0.00516 0.00573 -0.08277 0.06780
|
|
199 9D-1 0.02730 0.00573 0.00145 0.06780 -0.00448
|
|
200 9D+2 -0.03245 0.01510 0.00952 -0.01152 0.07838
|
|
201 9D-2 0.05620 -0.00792 0.01510 0.09168 -0.01152
|
|
202 10F 0 -0.00131 -0.00039 0.00023 -0.00167 0.00096
|
|
203 10F+1 -0.00078 0.00036 -0.00061 -0.00090 0.00086
|
|
204 10F-1 0.00045 -0.00061 -0.00035 0.00086 0.00009
|
|
205 10F+2 0.00161 -0.00153 -0.00374 0.00068 -0.00438
|
|
206 10F-2 -0.00279 -0.00197 -0.00153 -0.00516 0.00068
|
|
207 10F+3 0.00000 -0.00290 -0.00502 -0.00456 -0.00790
|
|
208 10F-3 -0.00468 0.00200 -0.00115 -0.00228 0.00132
|
|
209 6 H 1S 0.01052 0.00000 0.00572 0.00000 -0.00938
|
|
210 2S -0.06169 0.00000 -0.03908 0.00000 0.00742
|
|
211 3S 2.28131 0.00000 0.77793 0.00000 -1.90226
|
|
212 4S 1.36442 0.00000 0.67319 0.00000 -0.13381
|
|
213 5PX 0.00000 -0.02860 0.00000 0.02598 0.00000
|
|
214 5PY 0.00572 0.00000 0.01013 0.00000 0.01783
|
|
215 5PZ 0.01623 0.00000 -0.00646 0.00000 -0.00112
|
|
216 6PX 0.00000 0.12709 0.00000 -0.12234 0.00000
|
|
217 6PY -0.01823 0.00000 -0.03629 0.00000 -0.09745
|
|
218 6PZ -0.06787 0.00000 0.01536 0.00000 -0.00142
|
|
219 7PX 0.00000 -0.77173 0.00000 0.93712 0.00000
|
|
220 7PY 1.07254 0.00000 0.21405 0.00000 -0.63291
|
|
221 7PZ 0.83357 0.00000 0.02033 0.00000 -0.80308
|
|
222 8D 0 0.00086 0.00000 -0.00740 0.00000 0.00342
|
|
223 8D+1 0.00000 0.00080 0.00000 -0.00454 0.00000
|
|
224 8D-1 -0.00523 0.00000 -0.00079 0.00000 0.01074
|
|
225 8D+2 0.00568 0.00000 -0.00214 0.00000 -0.00748
|
|
226 8D-2 0.00000 0.00240 0.00000 -0.00887 0.00000
|
|
227 9D 0 -0.01871 0.00000 0.05081 0.00000 -0.00563
|
|
228 9D+1 0.00000 -0.00475 0.00000 0.03466 0.00000
|
|
229 9D-1 0.05459 0.00000 0.00847 0.00000 -0.12191
|
|
230 9D+2 -0.06489 0.00000 0.01664 0.00000 0.09833
|
|
231 9D-2 0.00000 -0.01824 0.00000 0.07172 0.00000
|
|
232 10F 0 -0.00131 0.00000 -0.00045 0.00000 0.00192
|
|
233 10F+1 0.00000 -0.00070 0.00000 -0.00059 0.00000
|
|
234 10F-1 -0.00090 0.00000 0.00071 0.00000 0.00140
|
|
235 10F+2 -0.00322 0.00000 -0.00108 0.00000 0.00555
|
|
236 10F-2 0.00000 -0.00462 0.00000 0.00398 0.00000
|
|
237 10F+3 0.00000 0.00579 0.00000 -0.00912 0.00000
|
|
238 10F-3 -0.00468 0.00000 0.00231 0.00000 0.00263
|
|
239 7 H 1S 0.01052 0.00495 -0.00286 -0.00812 0.00469
|
|
240 2S -0.06169 -0.03385 0.01954 0.00642 -0.00371
|
|
241 3S 2.28131 0.67371 -0.38897 -1.64741 0.95113
|
|
242 4S 1.36442 0.58300 -0.33660 -0.11588 0.06690
|
|
243 5PX 0.00496 0.00045 -0.01677 0.01987 0.00353
|
|
244 5PY -0.00286 -0.01677 -0.01892 0.00353 0.02394
|
|
245 5PZ 0.01623 -0.00559 0.00323 -0.00097 0.00056
|
|
246 6PX -0.01579 0.00455 0.07075 -0.10367 -0.01077
|
|
247 6PY 0.00912 0.07075 0.08624 -0.01077 -0.11611
|
|
248 6PZ -0.06787 0.01330 -0.00768 -0.00123 0.00071
|
|
249 7PX 0.92884 -0.03240 -0.42686 -0.24040 0.67984
|
|
250 7PY -0.53627 -0.42686 -0.52529 0.67984 0.54461
|
|
251 7PZ 0.83357 0.01761 -0.01017 -0.69548 0.40154
|
|
252 8D 0 0.00086 -0.00640 0.00370 0.00296 -0.00171
|
|
253 8D+1 -0.00453 -0.00040 0.00069 0.00692 -0.00662
|
|
254 8D-1 0.00261 0.00069 0.00040 -0.00662 -0.00072
|
|
255 8D+2 -0.00284 0.00197 0.00127 -0.00061 -0.00853
|
|
256 8D-2 0.00492 -0.00100 0.00197 -0.00783 -0.00061
|
|
257 9D 0 -0.01871 0.04400 -0.02541 -0.00487 0.00281
|
|
258 9D+1 0.04728 0.00516 -0.00573 -0.08277 0.06780
|
|
259 9D-1 -0.02730 -0.00573 -0.00145 0.06780 -0.00448
|
|
260 9D+2 0.03245 -0.01510 -0.00952 -0.01152 0.07838
|
|
261 9D-2 -0.05620 0.00792 -0.01510 0.09168 -0.01152
|
|
262 10F 0 -0.00131 -0.00039 0.00023 0.00167 -0.00096
|
|
263 10F+1 -0.00078 0.00036 -0.00061 0.00090 -0.00086
|
|
264 10F-1 0.00045 -0.00061 -0.00035 -0.00086 -0.00009
|
|
265 10F+2 0.00161 -0.00153 -0.00374 -0.00068 0.00438
|
|
266 10F-2 -0.00279 -0.00197 -0.00153 0.00516 -0.00068
|
|
267 10F+3 0.00000 -0.00290 -0.00502 0.00456 0.00790
|
|
268 10F-3 -0.00468 0.00200 -0.00115 0.00228 -0.00132
|
|
269 8 H 1S 0.01052 -0.00495 -0.00286 0.00812 0.00469
|
|
270 2S -0.06169 0.03385 0.01954 -0.00642 -0.00371
|
|
271 3S 2.28131 -0.67371 -0.38897 1.64741 0.95113
|
|
272 4S 1.36442 -0.58300 -0.33660 0.11588 0.06690
|
|
273 5PX -0.00496 0.00045 0.01677 0.01987 -0.00353
|
|
274 5PY -0.00286 0.01677 -0.01892 -0.00353 0.02394
|
|
275 5PZ 0.01623 0.00559 0.00323 0.00097 0.00056
|
|
276 6PX 0.01579 0.00455 -0.07075 -0.10367 0.01077
|
|
277 6PY 0.00912 -0.07075 0.08624 0.01077 -0.11611
|
|
278 6PZ -0.06787 -0.01330 -0.00768 0.00123 0.00071
|
|
279 7PX -0.92884 -0.03240 0.42686 -0.24040 -0.67984
|
|
280 7PY -0.53627 0.42686 -0.52529 -0.67984 0.54461
|
|
281 7PZ 0.83357 -0.01761 -0.01017 0.69548 0.40154
|
|
282 8D 0 0.00086 0.00640 0.00370 -0.00296 -0.00171
|
|
283 8D+1 0.00453 -0.00040 -0.00069 0.00692 0.00662
|
|
284 8D-1 0.00261 -0.00069 0.00040 0.00662 -0.00072
|
|
285 8D+2 -0.00284 -0.00197 0.00127 0.00061 -0.00853
|
|
286 8D-2 -0.00492 -0.00100 -0.00197 -0.00783 0.00061
|
|
287 9D 0 -0.01871 -0.04400 -0.02541 0.00487 0.00281
|
|
288 9D+1 -0.04728 0.00516 0.00573 -0.08277 -0.06780
|
|
289 9D-1 -0.02730 0.00573 -0.00145 -0.06780 -0.00448
|
|
290 9D+2 0.03245 0.01510 -0.00952 0.01152 0.07838
|
|
291 9D-2 0.05620 0.00792 0.01510 0.09168 0.01152
|
|
292 10F 0 -0.00131 0.00039 0.00023 -0.00167 -0.00096
|
|
293 10F+1 0.00078 0.00036 0.00061 0.00090 0.00086
|
|
294 10F-1 0.00045 0.00061 -0.00035 0.00086 -0.00009
|
|
295 10F+2 0.00161 0.00153 -0.00374 0.00068 0.00438
|
|
296 10F-2 0.00279 -0.00197 0.00153 0.00516 0.00068
|
|
297 10F+3 0.00000 -0.00290 0.00502 0.00456 -0.00790
|
|
298 10F-3 -0.00468 -0.00200 -0.00115 -0.00228 -0.00132
|
|
76 77 78 79 80
|
|
(A1G)--V (EG)--V (EG)--V (EG)--V (EG)--V
|
|
Eigenvalues -- 1.05098 1.08105 1.08105 1.19266 1.19266
|
|
1 1 Si 1S -0.00108 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00241 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.01066 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -1.26311 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 4.59439 0.00000 0.00000 0.00000 0.00000
|
|
6 6S -0.31224 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.04494 0.00000 0.13896 0.00000
|
|
8 7PY 0.00000 0.00000 -0.04494 0.00000 -0.13896
|
|
9 7PZ 0.01794 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00969 0.00000 0.02680 0.00000
|
|
11 8PY 0.00000 0.00000 -0.00969 0.00000 -0.02680
|
|
12 8PZ 0.00882 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 -0.24461 0.00000 -0.63385 0.00000
|
|
14 9PY 0.00000 0.00000 0.24461 0.00000 0.63385
|
|
15 9PZ -0.14447 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.65562 0.00000 0.76191 0.00000
|
|
17 10PY 0.00000 0.00000 -0.65562 0.00000 -0.76191
|
|
18 10PZ 1.73607 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 -0.78771 0.00000 -0.07663 0.00000
|
|
20 11PY 0.00000 0.00000 0.78771 0.00000 0.07663
|
|
21 11PZ 0.19084 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 -0.08336 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.92216 0.00000 1.05854 0.00000
|
|
24 12D-1 0.00000 0.00000 -0.92216 0.00000 -1.05854
|
|
25 12D+2 0.00000 0.00000 -0.32004 0.00000 1.19203
|
|
26 12D-2 0.00000 0.32004 0.00000 -1.19203 0.00000
|
|
27 13D 0 0.07083 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.30675 0.00000 0.29592 0.00000
|
|
29 13D-1 0.00000 0.00000 -0.30675 0.00000 -0.29592
|
|
30 13D+2 0.00000 0.00000 0.12567 0.00000 0.50376
|
|
31 13D-2 0.00000 -0.12567 0.00000 -0.50376 0.00000
|
|
32 14D 0 -0.00810 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.03967 0.00000 -0.01227 0.00000
|
|
34 14D-1 0.00000 0.00000 -0.03967 0.00000 0.01227
|
|
35 14D+2 0.00000 0.00000 0.02678 0.00000 -0.01639
|
|
36 14D-2 0.00000 -0.02678 0.00000 0.01639 0.00000
|
|
37 15F 0 0.01782 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.90134 0.00000 -1.23187 0.00000
|
|
39 15F-1 0.00000 0.00000 -0.90134 0.00000 1.23187
|
|
40 15F+2 0.00000 0.00000 0.57959 0.00000 0.72233
|
|
41 15F-2 0.00000 -0.57959 0.00000 -0.72233 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.39597 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 -0.08768 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 -0.03088 0.00000 0.06116 0.00000
|
|
46 16F-1 0.00000 0.00000 0.03088 0.00000 -0.06116
|
|
47 16F+2 0.00000 0.00000 0.02926 0.00000 0.00797
|
|
48 16F-2 0.00000 -0.02926 0.00000 -0.00797 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 -0.10928 0.00000 0.00000 0.00000 0.00000
|
|
51 17G 0 -0.05435 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 -0.07517 0.00000 -0.03400 0.00000
|
|
53 17G-1 0.00000 0.00000 0.07517 0.00000 0.03400
|
|
54 17G+2 0.00000 0.00000 0.07736 0.00000 -0.02851
|
|
55 17G-2 0.00000 -0.07736 0.00000 0.02851 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 -0.02557 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00149 0.00000 -0.06827
|
|
59 17G-4 0.00000 0.00149 0.00000 -0.06827 0.00000
|
|
60 2 Si 1S -0.00108 0.00000 0.00000 0.00000 0.00000
|
|
61 2S 0.00241 0.00000 0.00000 0.00000 0.00000
|
|
62 3S -0.01066 0.00000 0.00000 0.00000 0.00000
|
|
63 4S -1.26311 0.00000 0.00000 0.00000 0.00000
|
|
64 5S 4.59439 0.00000 0.00000 0.00000 0.00000
|
|
65 6S -0.31224 0.00000 0.00000 0.00000 0.00000
|
|
66 7PX 0.00000 -0.04494 0.00000 -0.13896 0.00000
|
|
67 7PY 0.00000 0.00000 0.04494 0.00000 0.13896
|
|
68 7PZ -0.01794 0.00000 0.00000 0.00000 0.00000
|
|
69 8PX 0.00000 -0.00969 0.00000 -0.02680 0.00000
|
|
70 8PY 0.00000 0.00000 0.00969 0.00000 0.02680
|
|
71 8PZ -0.00882 0.00000 0.00000 0.00000 0.00000
|
|
72 9PX 0.00000 0.24461 0.00000 0.63385 0.00000
|
|
73 9PY 0.00000 0.00000 -0.24461 0.00000 -0.63385
|
|
74 9PZ 0.14447 0.00000 0.00000 0.00000 0.00000
|
|
75 10PX 0.00000 -0.65562 0.00000 -0.76191 0.00000
|
|
76 10PY 0.00000 0.00000 0.65562 0.00000 0.76191
|
|
77 10PZ -1.73607 0.00000 0.00000 0.00000 0.00000
|
|
78 11PX 0.00000 0.78771 0.00000 0.07663 0.00000
|
|
79 11PY 0.00000 0.00000 -0.78771 0.00000 -0.07663
|
|
80 11PZ -0.19084 0.00000 0.00000 0.00000 0.00000
|
|
81 12D 0 -0.08336 0.00000 0.00000 0.00000 0.00000
|
|
82 12D+1 0.00000 0.92216 0.00000 1.05854 0.00000
|
|
83 12D-1 0.00000 0.00000 -0.92216 0.00000 -1.05854
|
|
84 12D+2 0.00000 0.00000 -0.32004 0.00000 1.19203
|
|
85 12D-2 0.00000 0.32004 0.00000 -1.19203 0.00000
|
|
86 13D 0 0.07083 0.00000 0.00000 0.00000 0.00000
|
|
87 13D+1 0.00000 0.30675 0.00000 0.29592 0.00000
|
|
88 13D-1 0.00000 0.00000 -0.30675 0.00000 -0.29592
|
|
89 13D+2 0.00000 0.00000 0.12567 0.00000 0.50376
|
|
90 13D-2 0.00000 -0.12567 0.00000 -0.50376 0.00000
|
|
91 14D 0 -0.00810 0.00000 0.00000 0.00000 0.00000
|
|
92 14D+1 0.00000 0.03967 0.00000 -0.01227 0.00000
|
|
93 14D-1 0.00000 0.00000 -0.03967 0.00000 0.01227
|
|
94 14D+2 0.00000 0.00000 0.02678 0.00000 -0.01639
|
|
95 14D-2 0.00000 -0.02678 0.00000 0.01639 0.00000
|
|
96 15F 0 -0.01782 0.00000 0.00000 0.00000 0.00000
|
|
97 15F+1 0.00000 -0.90134 0.00000 1.23187 0.00000
|
|
98 15F-1 0.00000 0.00000 0.90134 0.00000 -1.23187
|
|
99 15F+2 0.00000 0.00000 -0.57959 0.00000 -0.72233
|
|
100 15F-2 0.00000 0.57959 0.00000 0.72233 0.00000
|
|
101 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 15F-3 -0.39597 0.00000 0.00000 0.00000 0.00000
|
|
103 16F 0 0.08768 0.00000 0.00000 0.00000 0.00000
|
|
104 16F+1 0.00000 0.03088 0.00000 -0.06116 0.00000
|
|
105 16F-1 0.00000 0.00000 -0.03088 0.00000 0.06116
|
|
106 16F+2 0.00000 0.00000 -0.02926 0.00000 -0.00797
|
|
107 16F-2 0.00000 0.02926 0.00000 0.00797 0.00000
|
|
108 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 16F-3 0.10928 0.00000 0.00000 0.00000 0.00000
|
|
110 17G 0 -0.05435 0.00000 0.00000 0.00000 0.00000
|
|
111 17G+1 0.00000 -0.07517 0.00000 -0.03400 0.00000
|
|
112 17G-1 0.00000 0.00000 0.07517 0.00000 0.03400
|
|
113 17G+2 0.00000 0.00000 0.07736 0.00000 -0.02851
|
|
114 17G-2 0.00000 -0.07736 0.00000 0.02851 0.00000
|
|
115 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 17G-3 -0.02557 0.00000 0.00000 0.00000 0.00000
|
|
117 17G+4 0.00000 0.00000 0.00149 0.00000 -0.06827
|
|
118 17G-4 0.00000 0.00149 0.00000 -0.06827 0.00000
|
|
119 3 H 1S -0.01925 0.00000 -0.00132 0.00000 -0.01488
|
|
120 2S -0.01450 0.00000 -0.10839 0.00000 -0.14516
|
|
121 3S -0.81614 0.00000 0.91667 0.00000 1.91842
|
|
122 4S -0.33567 0.00000 -0.71503 0.00000 -0.04812
|
|
123 5PX 0.00000 -0.01130 0.00000 0.02423 0.00000
|
|
124 5PY 0.01957 0.00000 0.00787 0.00000 0.03910
|
|
125 5PZ -0.01638 0.00000 0.03799 0.00000 0.01076
|
|
126 6PX 0.00000 0.04118 0.00000 -0.11891 0.00000
|
|
127 6PY -0.09811 0.00000 -0.03035 0.00000 -0.20242
|
|
128 6PZ 0.06745 0.00000 -0.17713 0.00000 -0.05600
|
|
129 7PX 0.00000 -0.25430 0.00000 0.68863 0.00000
|
|
130 7PY 1.07248 0.00000 -0.34371 0.00000 0.48992
|
|
131 7PZ -0.36486 0.00000 1.34921 0.00000 -0.26117
|
|
132 8D 0 -0.00602 0.00000 0.00422 0.00000 -0.00333
|
|
133 8D+1 0.00000 -0.00136 0.00000 -0.00176 0.00000
|
|
134 8D-1 0.00215 0.00000 0.00917 0.00000 -0.00414
|
|
135 8D+2 -0.00915 0.00000 0.00542 0.00000 -0.00403
|
|
136 8D-2 0.00000 0.00149 0.00000 0.00192 0.00000
|
|
137 9D 0 0.04997 0.00000 -0.04540 0.00000 0.01891
|
|
138 9D+1 0.00000 0.01248 0.00000 0.01343 0.00000
|
|
139 9D-1 -0.02535 0.00000 -0.06041 0.00000 0.05174
|
|
140 9D+2 0.08240 0.00000 -0.05330 0.00000 0.00535
|
|
141 9D-2 0.00000 -0.00977 0.00000 0.00106 0.00000
|
|
142 10F 0 -0.00196 0.00000 -0.00263 0.00000 -0.00168
|
|
143 10F+1 0.00000 -0.00007 0.00000 -0.00258 0.00000
|
|
144 10F-1 -0.00729 0.00000 0.00853 0.00000 -0.00250
|
|
145 10F+2 -0.00271 0.00000 -0.00445 0.00000 -0.00348
|
|
146 10F-2 0.00000 -0.00282 0.00000 -0.00280 0.00000
|
|
147 10F+3 0.00000 0.00025 0.00000 -0.00296 0.00000
|
|
148 10F-3 -0.00574 0.00000 0.00273 0.00000 -0.00593
|
|
149 4 H 1S -0.01925 -0.00114 0.00066 -0.01289 0.00744
|
|
150 2S -0.01450 -0.09387 0.05419 -0.12571 0.07258
|
|
151 3S -0.81614 0.79386 -0.45833 1.66140 -0.95921
|
|
152 4S -0.33567 -0.61923 0.35751 -0.04167 0.02406
|
|
153 5PX -0.01694 -0.00873 -0.00148 -0.02327 0.02742
|
|
154 5PY -0.00978 0.00148 0.01044 -0.02742 -0.00840
|
|
155 5PZ -0.01638 0.03290 -0.01900 0.00932 -0.00538
|
|
156 6PX 0.08497 0.03306 0.00469 0.12209 -0.13914
|
|
157 6PY 0.04906 -0.00469 -0.03847 0.13914 0.03858
|
|
158 6PZ 0.06745 -0.15340 0.08856 -0.04849 0.02800
|
|
159 7PX -0.92879 0.19421 -0.25895 -0.19528 0.51033
|
|
160 7PY -0.53624 0.25895 0.10479 -0.51033 -0.39399
|
|
161 7PZ -0.36486 1.16845 -0.67460 -0.22618 0.13058
|
|
162 8D 0 -0.00602 0.00366 -0.00211 -0.00288 0.00167
|
|
163 8D+1 -0.00186 -0.00722 0.00338 0.00266 -0.00255
|
|
164 8D-1 -0.00108 -0.00338 0.00331 0.00255 0.00029
|
|
165 8D+2 0.00457 -0.00299 0.00024 0.00091 -0.00245
|
|
166 8D-2 0.00792 -0.00369 0.00299 0.00350 -0.00091
|
|
167 9D 0 0.04997 -0.03931 0.02270 0.01638 -0.00945
|
|
168 9D+1 0.02196 0.04843 -0.02076 -0.03545 0.02822
|
|
169 9D-1 0.01268 0.02076 -0.02446 -0.02822 0.00286
|
|
170 9D+2 -0.04120 0.02731 -0.00600 -0.00277 0.00054
|
|
171 9D-2 -0.07136 0.03753 -0.02731 -0.00375 0.00277
|
|
172 10F 0 -0.00196 -0.00228 0.00132 -0.00145 0.00084
|
|
173 10F+1 0.00631 -0.00641 0.00366 0.00123 -0.00220
|
|
174 10F-1 0.00364 -0.00366 0.00218 0.00220 0.00131
|
|
175 10F+2 0.00135 0.00315 0.00100 0.00272 0.00123
|
|
176 10F-2 0.00235 0.00263 -0.00315 0.00191 -0.00272
|
|
177 10F+3 0.00000 -0.00012 -0.00021 0.00148 0.00257
|
|
178 10F-3 -0.00574 0.00236 -0.00136 -0.00513 0.00296
|
|
179 5 H 1S -0.01925 0.00114 0.00066 0.01289 0.00744
|
|
180 2S -0.01450 0.09387 0.05419 0.12571 0.07258
|
|
181 3S -0.81614 -0.79386 -0.45833 -1.66140 -0.95921
|
|
182 4S -0.33567 0.61923 0.35751 0.04167 0.02406
|
|
183 5PX 0.01694 -0.00873 0.00148 -0.02327 -0.02742
|
|
184 5PY -0.00978 -0.00148 0.01044 0.02742 -0.00840
|
|
185 5PZ -0.01638 -0.03290 -0.01900 -0.00932 -0.00538
|
|
186 6PX -0.08497 0.03306 -0.00469 0.12209 0.13914
|
|
187 6PY 0.04906 0.00469 -0.03847 -0.13914 0.03858
|
|
188 6PZ 0.06745 0.15340 0.08856 0.04849 0.02800
|
|
189 7PX 0.92879 0.19421 0.25895 -0.19528 -0.51033
|
|
190 7PY -0.53624 -0.25895 0.10479 0.51033 -0.39399
|
|
191 7PZ -0.36486 -1.16845 -0.67460 0.22618 0.13058
|
|
192 8D 0 -0.00602 -0.00366 -0.00211 0.00288 0.00167
|
|
193 8D+1 0.00186 -0.00722 -0.00338 0.00266 0.00255
|
|
194 8D-1 -0.00108 0.00338 0.00331 -0.00255 0.00029
|
|
195 8D+2 0.00457 0.00299 0.00024 -0.00091 -0.00245
|
|
196 8D-2 -0.00792 -0.00369 -0.00299 0.00350 0.00091
|
|
197 9D 0 0.04997 0.03931 0.02270 -0.01638 -0.00945
|
|
198 9D+1 -0.02196 0.04843 0.02076 -0.03545 -0.02822
|
|
199 9D-1 0.01268 -0.02076 -0.02446 0.02822 0.00286
|
|
200 9D+2 -0.04120 -0.02731 -0.00600 0.00277 0.00054
|
|
201 9D-2 0.07136 0.03753 0.02731 -0.00375 -0.00277
|
|
202 10F 0 -0.00196 0.00228 0.00132 0.00145 0.00084
|
|
203 10F+1 -0.00631 -0.00641 -0.00366 0.00123 0.00220
|
|
204 10F-1 0.00364 0.00366 0.00218 -0.00220 0.00131
|
|
205 10F+2 0.00135 -0.00315 0.00100 -0.00272 0.00123
|
|
206 10F-2 -0.00235 0.00263 0.00315 0.00191 0.00272
|
|
207 10F+3 0.00000 -0.00012 0.00021 0.00148 -0.00257
|
|
208 10F-3 -0.00574 -0.00236 -0.00136 0.00513 0.00296
|
|
209 6 H 1S -0.01925 0.00000 -0.00132 0.00000 -0.01488
|
|
210 2S -0.01450 0.00000 -0.10839 0.00000 -0.14516
|
|
211 3S -0.81614 0.00000 0.91667 0.00000 1.91842
|
|
212 4S -0.33567 0.00000 -0.71503 0.00000 -0.04812
|
|
213 5PX 0.00000 0.01130 0.00000 -0.02423 0.00000
|
|
214 5PY -0.01957 0.00000 -0.00787 0.00000 -0.03910
|
|
215 5PZ 0.01638 0.00000 -0.03799 0.00000 -0.01076
|
|
216 6PX 0.00000 -0.04118 0.00000 0.11891 0.00000
|
|
217 6PY 0.09811 0.00000 0.03035 0.00000 0.20242
|
|
218 6PZ -0.06745 0.00000 0.17713 0.00000 0.05600
|
|
219 7PX 0.00000 0.25430 0.00000 -0.68863 0.00000
|
|
220 7PY -1.07248 0.00000 0.34371 0.00000 -0.48992
|
|
221 7PZ 0.36486 0.00000 -1.34921 0.00000 0.26117
|
|
222 8D 0 -0.00602 0.00000 0.00422 0.00000 -0.00333
|
|
223 8D+1 0.00000 -0.00136 0.00000 -0.00176 0.00000
|
|
224 8D-1 0.00215 0.00000 0.00917 0.00000 -0.00414
|
|
225 8D+2 -0.00915 0.00000 0.00542 0.00000 -0.00403
|
|
226 8D-2 0.00000 0.00149 0.00000 0.00192 0.00000
|
|
227 9D 0 0.04997 0.00000 -0.04540 0.00000 0.01891
|
|
228 9D+1 0.00000 0.01248 0.00000 0.01343 0.00000
|
|
229 9D-1 -0.02535 0.00000 -0.06041 0.00000 0.05174
|
|
230 9D+2 0.08240 0.00000 -0.05330 0.00000 0.00535
|
|
231 9D-2 0.00000 -0.00977 0.00000 0.00106 0.00000
|
|
232 10F 0 0.00196 0.00000 0.00263 0.00000 0.00168
|
|
233 10F+1 0.00000 0.00007 0.00000 0.00258 0.00000
|
|
234 10F-1 0.00729 0.00000 -0.00853 0.00000 0.00250
|
|
235 10F+2 0.00271 0.00000 0.00445 0.00000 0.00348
|
|
236 10F-2 0.00000 0.00282 0.00000 0.00280 0.00000
|
|
237 10F+3 0.00000 -0.00025 0.00000 0.00296 0.00000
|
|
238 10F-3 0.00574 0.00000 -0.00273 0.00000 0.00593
|
|
239 7 H 1S -0.01925 0.00114 0.00066 0.01289 0.00744
|
|
240 2S -0.01450 0.09387 0.05419 0.12571 0.07258
|
|
241 3S -0.81614 -0.79386 -0.45833 -1.66140 -0.95921
|
|
242 4S -0.33567 0.61923 0.35751 0.04167 0.02406
|
|
243 5PX -0.01694 0.00873 -0.00148 0.02327 0.02742
|
|
244 5PY 0.00978 0.00148 -0.01044 -0.02742 0.00840
|
|
245 5PZ 0.01638 0.03290 0.01900 0.00932 0.00538
|
|
246 6PX 0.08497 -0.03306 0.00469 -0.12209 -0.13914
|
|
247 6PY -0.04906 -0.00469 0.03847 0.13914 -0.03858
|
|
248 6PZ -0.06745 -0.15340 -0.08856 -0.04849 -0.02800
|
|
249 7PX -0.92879 -0.19421 -0.25895 0.19528 0.51033
|
|
250 7PY 0.53624 0.25895 -0.10479 -0.51033 0.39399
|
|
251 7PZ 0.36486 1.16845 0.67460 -0.22618 -0.13058
|
|
252 8D 0 -0.00602 -0.00366 -0.00211 0.00288 0.00167
|
|
253 8D+1 0.00186 -0.00722 -0.00338 0.00266 0.00255
|
|
254 8D-1 -0.00108 0.00338 0.00331 -0.00255 0.00029
|
|
255 8D+2 0.00457 0.00299 0.00024 -0.00091 -0.00245
|
|
256 8D-2 -0.00792 -0.00369 -0.00299 0.00350 0.00091
|
|
257 9D 0 0.04997 0.03931 0.02270 -0.01638 -0.00945
|
|
258 9D+1 -0.02196 0.04843 0.02076 -0.03545 -0.02822
|
|
259 9D-1 0.01268 -0.02076 -0.02446 0.02822 0.00286
|
|
260 9D+2 -0.04120 -0.02731 -0.00600 0.00277 0.00054
|
|
261 9D-2 0.07136 0.03753 0.02731 -0.00375 -0.00277
|
|
262 10F 0 0.00196 -0.00228 -0.00132 -0.00145 -0.00084
|
|
263 10F+1 0.00631 0.00641 0.00366 -0.00123 -0.00220
|
|
264 10F-1 -0.00364 -0.00366 -0.00218 0.00220 -0.00131
|
|
265 10F+2 -0.00135 0.00315 -0.00100 0.00272 -0.00123
|
|
266 10F-2 0.00235 -0.00263 -0.00315 -0.00191 -0.00272
|
|
267 10F+3 0.00000 0.00012 -0.00021 -0.00148 0.00257
|
|
268 10F-3 0.00574 0.00236 0.00136 -0.00513 -0.00296
|
|
269 8 H 1S -0.01925 -0.00114 0.00066 -0.01289 0.00744
|
|
270 2S -0.01450 -0.09387 0.05419 -0.12571 0.07258
|
|
271 3S -0.81614 0.79386 -0.45833 1.66140 -0.95921
|
|
272 4S -0.33567 -0.61923 0.35751 -0.04167 0.02406
|
|
273 5PX 0.01694 0.00873 0.00148 0.02327 -0.02742
|
|
274 5PY 0.00978 -0.00148 -0.01044 0.02742 0.00840
|
|
275 5PZ 0.01638 -0.03290 0.01900 -0.00932 0.00538
|
|
276 6PX -0.08497 -0.03306 -0.00469 -0.12209 0.13914
|
|
277 6PY -0.04906 0.00469 0.03847 -0.13914 -0.03858
|
|
278 6PZ -0.06745 0.15340 -0.08856 0.04849 -0.02800
|
|
279 7PX 0.92879 -0.19421 0.25895 0.19528 -0.51033
|
|
280 7PY 0.53624 -0.25895 -0.10479 0.51033 0.39399
|
|
281 7PZ 0.36486 -1.16845 0.67460 0.22618 -0.13058
|
|
282 8D 0 -0.00602 0.00366 -0.00211 -0.00288 0.00167
|
|
283 8D+1 -0.00186 -0.00722 0.00338 0.00266 -0.00255
|
|
284 8D-1 -0.00108 -0.00338 0.00331 0.00255 0.00029
|
|
285 8D+2 0.00457 -0.00299 0.00024 0.00091 -0.00245
|
|
286 8D-2 0.00792 -0.00369 0.00299 0.00350 -0.00091
|
|
287 9D 0 0.04997 -0.03931 0.02270 0.01638 -0.00945
|
|
288 9D+1 0.02196 0.04843 -0.02076 -0.03545 0.02822
|
|
289 9D-1 0.01268 0.02076 -0.02446 -0.02822 0.00286
|
|
290 9D+2 -0.04120 0.02731 -0.00600 -0.00277 0.00054
|
|
291 9D-2 -0.07136 0.03753 -0.02731 -0.00375 0.00277
|
|
292 10F 0 0.00196 0.00228 -0.00132 0.00145 -0.00084
|
|
293 10F+1 -0.00631 0.00641 -0.00366 -0.00123 0.00220
|
|
294 10F-1 -0.00364 0.00366 -0.00218 -0.00220 -0.00131
|
|
295 10F+2 -0.00135 -0.00315 -0.00100 -0.00272 -0.00123
|
|
296 10F-2 -0.00235 -0.00263 0.00315 -0.00191 0.00272
|
|
297 10F+3 0.00000 0.00012 0.00021 -0.00148 -0.00257
|
|
298 10F-3 0.00574 -0.00236 0.00136 0.00513 -0.00296
|
|
81 82 83 84 85
|
|
(A2U)--V (A2G)--V (EU)--V (EU)--V (A1G)--V
|
|
Eigenvalues -- 1.20406 1.22762 1.23671 1.23671 1.23807
|
|
1 1 Si 1S 0.00821 0.00000 0.00000 0.00000 0.04432
|
|
2 2S -0.04243 0.00000 0.00000 0.00000 -0.06377
|
|
3 3S 0.00994 0.00000 0.00000 0.00000 0.33744
|
|
4 4S -3.41472 0.00000 0.00000 0.00000 -2.17070
|
|
5 5S 11.41120 0.00000 0.00000 0.00000 9.65267
|
|
6 6S 0.60583 0.00000 0.00000 0.00000 4.82318
|
|
7 7PX 0.00000 0.00000 0.00000 0.04485 0.00000
|
|
8 7PY 0.00000 0.00000 -0.04485 0.00000 0.00000
|
|
9 7PZ -0.08700 0.00000 0.00000 0.00000 -0.09274
|
|
10 8PX 0.00000 0.00000 0.00000 0.01002 0.00000
|
|
11 8PY 0.00000 0.00000 -0.01002 0.00000 0.00000
|
|
12 8PZ -0.04539 0.00000 0.00000 0.00000 -0.05945
|
|
13 9PX 0.00000 0.00000 0.00000 -0.48958 0.00000
|
|
14 9PY 0.00000 0.00000 0.48958 0.00000 0.00000
|
|
15 9PZ 0.29634 0.00000 0.00000 0.00000 0.36110
|
|
16 10PX 0.00000 0.00000 0.00000 3.77133 0.00000
|
|
17 10PY 0.00000 0.00000 -3.77133 0.00000 0.00000
|
|
18 10PZ 2.06522 0.00000 0.00000 0.00000 3.06639
|
|
19 11PX 0.00000 0.00000 0.00000 0.75973 0.00000
|
|
20 11PY 0.00000 0.00000 -0.75973 0.00000 0.00000
|
|
21 11PZ 0.46414 0.00000 0.00000 0.00000 0.49410
|
|
22 12D 0 0.46096 0.00000 0.00000 0.00000 -1.30138
|
|
23 12D+1 0.00000 0.00000 0.00000 1.30312 0.00000
|
|
24 12D-1 0.00000 0.00000 -1.30312 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 2.97969 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 -2.97969 0.00000
|
|
27 13D 0 -0.42259 0.00000 0.00000 0.00000 -1.43560
|
|
28 13D+1 0.00000 0.00000 0.00000 -0.11566 0.00000
|
|
29 13D-1 0.00000 0.00000 0.11566 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.93134 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 -0.93134 0.00000
|
|
32 14D 0 -0.02459 0.00000 0.00000 0.00000 -0.01098
|
|
33 14D+1 0.00000 0.00000 0.00000 -0.02099 0.00000
|
|
34 14D-1 0.00000 0.00000 0.02099 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 -0.04429 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.04429 0.00000
|
|
37 15F 0 -1.48808 0.00000 0.00000 0.00000 -0.69464
|
|
38 15F+1 0.00000 0.00000 0.00000 -0.84493 0.00000
|
|
39 15F-1 0.00000 0.00000 0.84493 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 1.27893 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 -1.27893 0.00000
|
|
42 15F+3 0.00000 2.01927 0.00000 0.00000 0.00000
|
|
43 15F-3 -0.42206 0.00000 0.00000 0.00000 -1.83482
|
|
44 16F 0 -0.07317 0.00000 0.00000 0.00000 -0.04592
|
|
45 16F+1 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 -0.02942 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.02942 0.00000
|
|
49 16F+3 0.00000 -0.00882 0.00000 0.00000 0.00000
|
|
50 16F-3 -0.15232 0.00000 0.00000 0.00000 -0.08312
|
|
51 17G 0 -0.01074 0.00000 0.00000 0.00000 0.05673
|
|
52 17G+1 0.00000 0.00000 0.00000 -0.08296 0.00000
|
|
53 17G-1 0.00000 0.00000 0.08296 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 -0.05165 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.05165 0.00000
|
|
56 17G+3 0.00000 0.18252 0.00000 0.00000 0.00000
|
|
57 17G-3 -0.12760 0.00000 0.00000 0.00000 -0.10449
|
|
58 17G+4 0.00000 0.00000 -0.05250 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 -0.05250 0.00000
|
|
60 2 Si 1S -0.00821 0.00000 0.00000 0.00000 0.04432
|
|
61 2S 0.04243 0.00000 0.00000 0.00000 -0.06377
|
|
62 3S -0.00994 0.00000 0.00000 0.00000 0.33744
|
|
63 4S 3.41472 0.00000 0.00000 0.00000 -2.17070
|
|
64 5S -11.41120 0.00000 0.00000 0.00000 9.65267
|
|
65 6S -0.60583 0.00000 0.00000 0.00000 4.82318
|
|
66 7PX 0.00000 0.00000 0.00000 0.04485 0.00000
|
|
67 7PY 0.00000 0.00000 -0.04485 0.00000 0.00000
|
|
68 7PZ -0.08700 0.00000 0.00000 0.00000 0.09274
|
|
69 8PX 0.00000 0.00000 0.00000 0.01002 0.00000
|
|
70 8PY 0.00000 0.00000 -0.01002 0.00000 0.00000
|
|
71 8PZ -0.04539 0.00000 0.00000 0.00000 0.05945
|
|
72 9PX 0.00000 0.00000 0.00000 -0.48958 0.00000
|
|
73 9PY 0.00000 0.00000 0.48958 0.00000 0.00000
|
|
74 9PZ 0.29634 0.00000 0.00000 0.00000 -0.36110
|
|
75 10PX 0.00000 0.00000 0.00000 3.77133 0.00000
|
|
76 10PY 0.00000 0.00000 -3.77133 0.00000 0.00000
|
|
77 10PZ 2.06522 0.00000 0.00000 0.00000 -3.06639
|
|
78 11PX 0.00000 0.00000 0.00000 0.75973 0.00000
|
|
79 11PY 0.00000 0.00000 -0.75973 0.00000 0.00000
|
|
80 11PZ 0.46414 0.00000 0.00000 0.00000 -0.49410
|
|
81 12D 0 -0.46096 0.00000 0.00000 0.00000 -1.30138
|
|
82 12D+1 0.00000 0.00000 0.00000 -1.30312 0.00000
|
|
83 12D-1 0.00000 0.00000 1.30312 0.00000 0.00000
|
|
84 12D+2 0.00000 0.00000 -2.97969 0.00000 0.00000
|
|
85 12D-2 0.00000 0.00000 0.00000 2.97969 0.00000
|
|
86 13D 0 0.42259 0.00000 0.00000 0.00000 -1.43560
|
|
87 13D+1 0.00000 0.00000 0.00000 0.11566 0.00000
|
|
88 13D-1 0.00000 0.00000 -0.11566 0.00000 0.00000
|
|
89 13D+2 0.00000 0.00000 -0.93134 0.00000 0.00000
|
|
90 13D-2 0.00000 0.00000 0.00000 0.93134 0.00000
|
|
91 14D 0 0.02459 0.00000 0.00000 0.00000 -0.01098
|
|
92 14D+1 0.00000 0.00000 0.00000 0.02099 0.00000
|
|
93 14D-1 0.00000 0.00000 -0.02099 0.00000 0.00000
|
|
94 14D+2 0.00000 0.00000 0.04429 0.00000 0.00000
|
|
95 14D-2 0.00000 0.00000 0.00000 -0.04429 0.00000
|
|
96 15F 0 -1.48808 0.00000 0.00000 0.00000 0.69464
|
|
97 15F+1 0.00000 0.00000 0.00000 -0.84493 0.00000
|
|
98 15F-1 0.00000 0.00000 0.84493 0.00000 0.00000
|
|
99 15F+2 0.00000 0.00000 1.27893 0.00000 0.00000
|
|
100 15F-2 0.00000 0.00000 0.00000 -1.27893 0.00000
|
|
101 15F+3 0.00000 -2.01927 0.00000 0.00000 0.00000
|
|
102 15F-3 -0.42206 0.00000 0.00000 0.00000 1.83482
|
|
103 16F 0 -0.07317 0.00000 0.00000 0.00000 0.04592
|
|
104 16F+1 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
105 16F-1 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
106 16F+2 0.00000 0.00000 -0.02942 0.00000 0.00000
|
|
107 16F-2 0.00000 0.00000 0.00000 0.02942 0.00000
|
|
108 16F+3 0.00000 0.00882 0.00000 0.00000 0.00000
|
|
109 16F-3 -0.15232 0.00000 0.00000 0.00000 0.08312
|
|
110 17G 0 0.01074 0.00000 0.00000 0.00000 0.05673
|
|
111 17G+1 0.00000 0.00000 0.00000 0.08296 0.00000
|
|
112 17G-1 0.00000 0.00000 -0.08296 0.00000 0.00000
|
|
113 17G+2 0.00000 0.00000 0.05165 0.00000 0.00000
|
|
114 17G-2 0.00000 0.00000 0.00000 -0.05165 0.00000
|
|
115 17G+3 0.00000 0.18252 0.00000 0.00000 0.00000
|
|
116 17G-3 0.12760 0.00000 0.00000 0.00000 -0.10449
|
|
117 17G+4 0.00000 0.00000 0.05250 0.00000 0.00000
|
|
118 17G-4 0.00000 0.00000 0.00000 0.05250 0.00000
|
|
119 3 H 1S -0.01985 0.00000 0.00409 0.00000 -0.02539
|
|
120 2S -0.01414 0.00000 -0.14437 0.00000 0.06992
|
|
121 3S -2.92128 0.00000 3.96003 0.00000 -4.13974
|
|
122 4S -0.89964 0.00000 1.31076 0.00000 -1.82060
|
|
123 5PX 0.00000 0.01426 0.00000 0.03279 0.00000
|
|
124 5PY 0.01812 0.00000 0.03229 0.00000 0.01294
|
|
125 5PZ -0.01447 0.00000 0.00087 0.00000 0.01113
|
|
126 6PX 0.00000 -0.09331 0.00000 -0.15937 0.00000
|
|
127 6PY -0.09395 0.00000 -0.17186 0.00000 -0.07990
|
|
128 6PZ 0.06792 0.00000 0.00487 0.00000 -0.06613
|
|
129 7PX 0.00000 1.21042 0.00000 1.23382 0.00000
|
|
130 7PY 2.03561 0.00000 -0.25158 0.00000 1.94116
|
|
131 7PZ 0.01824 0.00000 -0.50473 0.00000 1.14540
|
|
132 8D 0 -0.00752 0.00000 -0.00196 0.00000 -0.00107
|
|
133 8D+1 0.00000 0.00207 0.00000 0.00172 0.00000
|
|
134 8D-1 0.00500 0.00000 -0.00353 0.00000 0.01023
|
|
135 8D+2 -0.01199 0.00000 -0.00173 0.00000 -0.00833
|
|
136 8D-2 0.00000 0.01710 0.00000 0.00560 0.00000
|
|
137 9D 0 0.06708 0.00000 0.00229 0.00000 0.01801
|
|
138 9D+1 0.00000 -0.01954 0.00000 -0.01244 0.00000
|
|
139 9D-1 -0.06379 0.00000 0.05509 0.00000 -0.10106
|
|
140 9D+2 0.12739 0.00000 -0.02030 0.00000 0.09084
|
|
141 9D-2 0.00000 -0.14355 0.00000 -0.03070 0.00000
|
|
142 10F 0 -0.00549 0.00000 0.00164 0.00000 -0.00497
|
|
143 10F+1 0.00000 -0.00198 0.00000 -0.00301 0.00000
|
|
144 10F-1 -0.00697 0.00000 -0.00666 0.00000 0.00182
|
|
145 10F+2 -0.00651 0.00000 0.00141 0.00000 -0.01030
|
|
146 10F-2 0.00000 0.00569 0.00000 0.00003 0.00000
|
|
147 10F+3 0.00000 -0.01100 0.00000 -0.00588 0.00000
|
|
148 10F-3 -0.00758 0.00000 -0.00707 0.00000 -0.00672
|
|
149 4 H 1S -0.01985 0.00000 -0.00205 0.00355 -0.02539
|
|
150 2S -0.01414 0.00000 0.07219 -0.12503 0.06992
|
|
151 3S -2.92128 0.00000 -1.98001 3.42948 -4.13974
|
|
152 4S -0.89964 0.00000 -0.65538 1.13515 -1.82060
|
|
153 5PX -0.01569 -0.00713 0.02818 -0.01602 -0.01120
|
|
154 5PY -0.00906 0.01235 -0.01652 -0.02818 -0.00647
|
|
155 5PZ -0.01447 0.00000 -0.00044 0.00076 0.01113
|
|
156 6PX 0.08136 0.04665 -0.14342 0.08905 0.06920
|
|
157 6PY 0.04697 -0.08080 0.07656 0.14342 0.03995
|
|
158 6PZ 0.06792 0.00000 -0.00243 0.00422 -0.06613
|
|
159 7PX -1.76289 -0.60521 0.42532 0.49714 -1.68110
|
|
160 7PY -1.01781 1.04825 -0.98826 -0.42532 -0.97058
|
|
161 7PZ 0.01824 0.00000 0.25237 -0.43711 1.14540
|
|
162 8D 0 -0.00752 0.00000 0.00098 -0.00170 -0.00107
|
|
163 8D+1 -0.00433 -0.00103 -0.00078 0.00307 -0.00886
|
|
164 8D-1 -0.00250 0.00179 -0.00217 0.00078 -0.00512
|
|
165 8D+2 0.00599 0.01481 -0.00463 -0.00168 0.00416
|
|
166 8D-2 0.01038 -0.00855 0.00168 0.00270 0.00721
|
|
167 9D 0 0.06708 0.00000 -0.00114 0.00198 0.01801
|
|
168 9D+1 0.05525 0.00977 0.01847 -0.04442 0.08752
|
|
169 9D-1 0.03190 -0.01692 0.02310 -0.01847 0.05053
|
|
170 9D+2 -0.06370 -0.12432 0.01795 0.02209 -0.04542
|
|
171 9D-2 -0.11032 0.07177 -0.02209 0.00755 -0.07867
|
|
172 10F 0 -0.00549 0.00000 -0.00082 0.00142 -0.00497
|
|
173 10F+1 0.00604 0.00099 -0.00419 0.00424 -0.00158
|
|
174 10F-1 0.00349 -0.00171 0.00060 0.00419 -0.00091
|
|
175 10F+2 0.00326 0.00493 0.00033 -0.00062 0.00515
|
|
176 10F-2 0.00564 -0.00284 0.00062 -0.00105 0.00892
|
|
177 10F+3 0.00000 -0.01100 0.00509 0.00294 0.00000
|
|
178 10F-3 -0.00758 0.00000 0.00353 -0.00612 -0.00672
|
|
179 5 H 1S -0.01985 0.00000 -0.00205 -0.00355 -0.02539
|
|
180 2S -0.01414 0.00000 0.07219 0.12503 0.06992
|
|
181 3S -2.92128 0.00000 -1.98001 -3.42948 -4.13974
|
|
182 4S -0.89964 0.00000 -0.65538 -1.13515 -1.82060
|
|
183 5PX 0.01569 -0.00713 -0.02818 -0.01602 0.01120
|
|
184 5PY -0.00906 -0.01235 -0.01652 0.02818 -0.00647
|
|
185 5PZ -0.01447 0.00000 -0.00044 -0.00076 0.01113
|
|
186 6PX -0.08136 0.04665 0.14342 0.08905 -0.06920
|
|
187 6PY 0.04697 0.08080 0.07656 -0.14342 0.03995
|
|
188 6PZ 0.06792 0.00000 -0.00243 -0.00422 -0.06613
|
|
189 7PX 1.76289 -0.60521 -0.42532 0.49714 1.68110
|
|
190 7PY -1.01781 -1.04825 -0.98826 0.42532 -0.97058
|
|
191 7PZ 0.01824 0.00000 0.25237 0.43711 1.14540
|
|
192 8D 0 -0.00752 0.00000 0.00098 0.00170 -0.00107
|
|
193 8D+1 0.00433 -0.00103 0.00078 0.00307 0.00886
|
|
194 8D-1 -0.00250 -0.00179 -0.00217 -0.00078 -0.00512
|
|
195 8D+2 0.00599 -0.01481 -0.00463 0.00168 0.00416
|
|
196 8D-2 -0.01038 -0.00855 -0.00168 0.00270 -0.00721
|
|
197 9D 0 0.06708 0.00000 -0.00114 -0.00198 0.01801
|
|
198 9D+1 -0.05525 0.00977 -0.01847 -0.04442 -0.08752
|
|
199 9D-1 0.03190 0.01692 0.02310 0.01847 0.05053
|
|
200 9D+2 -0.06370 0.12432 0.01795 -0.02209 -0.04542
|
|
201 9D-2 0.11032 0.07177 0.02209 0.00755 0.07867
|
|
202 10F 0 -0.00549 0.00000 -0.00082 -0.00142 -0.00497
|
|
203 10F+1 -0.00604 0.00099 0.00419 0.00424 0.00158
|
|
204 10F-1 0.00349 0.00171 0.00060 -0.00419 -0.00091
|
|
205 10F+2 0.00326 -0.00493 0.00033 0.00062 0.00515
|
|
206 10F-2 -0.00564 -0.00284 -0.00062 -0.00105 -0.00892
|
|
207 10F+3 0.00000 -0.01100 -0.00509 0.00294 0.00000
|
|
208 10F-3 -0.00758 0.00000 0.00353 0.00612 -0.00672
|
|
209 6 H 1S 0.01985 0.00000 -0.00409 0.00000 -0.02539
|
|
210 2S 0.01414 0.00000 0.14437 0.00000 0.06992
|
|
211 3S 2.92128 0.00000 -3.96003 0.00000 -4.13974
|
|
212 4S 0.89964 0.00000 -1.31076 0.00000 -1.82060
|
|
213 5PX 0.00000 -0.01426 0.00000 0.03279 0.00000
|
|
214 5PY 0.01812 0.00000 0.03229 0.00000 -0.01294
|
|
215 5PZ -0.01447 0.00000 0.00087 0.00000 -0.01113
|
|
216 6PX 0.00000 0.09331 0.00000 -0.15937 0.00000
|
|
217 6PY -0.09395 0.00000 -0.17186 0.00000 0.07990
|
|
218 6PZ 0.06792 0.00000 0.00487 0.00000 0.06613
|
|
219 7PX 0.00000 -1.21042 0.00000 1.23382 0.00000
|
|
220 7PY 2.03561 0.00000 -0.25158 0.00000 -1.94116
|
|
221 7PZ 0.01824 0.00000 -0.50473 0.00000 -1.14540
|
|
222 8D 0 0.00752 0.00000 0.00196 0.00000 -0.00107
|
|
223 8D+1 0.00000 0.00207 0.00000 -0.00172 0.00000
|
|
224 8D-1 -0.00500 0.00000 0.00353 0.00000 0.01023
|
|
225 8D+2 0.01199 0.00000 0.00173 0.00000 -0.00833
|
|
226 8D-2 0.00000 0.01710 0.00000 -0.00560 0.00000
|
|
227 9D 0 -0.06708 0.00000 -0.00229 0.00000 0.01801
|
|
228 9D+1 0.00000 -0.01954 0.00000 0.01244 0.00000
|
|
229 9D-1 0.06379 0.00000 -0.05509 0.00000 -0.10106
|
|
230 9D+2 -0.12739 0.00000 0.02030 0.00000 0.09084
|
|
231 9D-2 0.00000 -0.14355 0.00000 0.03070 0.00000
|
|
232 10F 0 -0.00549 0.00000 0.00164 0.00000 0.00497
|
|
233 10F+1 0.00000 0.00198 0.00000 -0.00301 0.00000
|
|
234 10F-1 -0.00697 0.00000 -0.00666 0.00000 -0.00182
|
|
235 10F+2 -0.00651 0.00000 0.00141 0.00000 0.01030
|
|
236 10F-2 0.00000 -0.00569 0.00000 0.00003 0.00000
|
|
237 10F+3 0.00000 0.01100 0.00000 -0.00588 0.00000
|
|
238 10F-3 -0.00758 0.00000 -0.00707 0.00000 0.00672
|
|
239 7 H 1S 0.01985 0.00000 0.00205 0.00355 -0.02539
|
|
240 2S 0.01414 0.00000 -0.07219 -0.12503 0.06992
|
|
241 3S 2.92128 0.00000 1.98001 3.42948 -4.13974
|
|
242 4S 0.89964 0.00000 0.65538 1.13515 -1.82060
|
|
243 5PX 0.01569 0.00713 -0.02818 -0.01602 -0.01120
|
|
244 5PY -0.00906 0.01235 -0.01652 0.02818 0.00647
|
|
245 5PZ -0.01447 0.00000 -0.00044 -0.00076 -0.01113
|
|
246 6PX -0.08136 -0.04665 0.14342 0.08905 0.06920
|
|
247 6PY 0.04697 -0.08080 0.07656 -0.14342 -0.03995
|
|
248 6PZ 0.06792 0.00000 -0.00243 -0.00422 0.06613
|
|
249 7PX 1.76289 0.60521 -0.42532 0.49714 -1.68110
|
|
250 7PY -1.01781 1.04825 -0.98826 0.42532 0.97058
|
|
251 7PZ 0.01824 0.00000 0.25237 0.43711 -1.14540
|
|
252 8D 0 0.00752 0.00000 -0.00098 -0.00170 -0.00107
|
|
253 8D+1 -0.00433 -0.00103 -0.00078 -0.00307 0.00886
|
|
254 8D-1 0.00250 -0.00179 0.00217 0.00078 -0.00512
|
|
255 8D+2 -0.00599 -0.01481 0.00463 -0.00168 0.00416
|
|
256 8D-2 0.01038 -0.00855 0.00168 -0.00270 -0.00721
|
|
257 9D 0 -0.06708 0.00000 0.00114 0.00198 0.01801
|
|
258 9D+1 0.05525 0.00977 0.01847 0.04442 -0.08752
|
|
259 9D-1 -0.03190 0.01692 -0.02310 -0.01847 0.05053
|
|
260 9D+2 0.06370 0.12432 -0.01795 0.02209 -0.04542
|
|
261 9D-2 -0.11032 0.07177 -0.02209 -0.00755 0.07867
|
|
262 10F 0 -0.00549 0.00000 -0.00082 -0.00142 0.00497
|
|
263 10F+1 -0.00604 -0.00099 0.00419 0.00424 -0.00158
|
|
264 10F-1 0.00349 -0.00171 0.00060 -0.00419 0.00091
|
|
265 10F+2 0.00326 0.00493 0.00033 0.00062 -0.00515
|
|
266 10F-2 -0.00564 0.00284 -0.00062 -0.00105 0.00892
|
|
267 10F+3 0.00000 0.01100 -0.00509 0.00294 0.00000
|
|
268 10F-3 -0.00758 0.00000 0.00353 0.00612 0.00672
|
|
269 8 H 1S 0.01985 0.00000 0.00205 -0.00355 -0.02539
|
|
270 2S 0.01414 0.00000 -0.07219 0.12503 0.06992
|
|
271 3S 2.92128 0.00000 1.98001 -3.42948 -4.13974
|
|
272 4S 0.89964 0.00000 0.65538 -1.13515 -1.82060
|
|
273 5PX -0.01569 0.00713 0.02818 -0.01602 0.01120
|
|
274 5PY -0.00906 -0.01235 -0.01652 -0.02818 0.00647
|
|
275 5PZ -0.01447 0.00000 -0.00044 0.00076 -0.01113
|
|
276 6PX 0.08136 -0.04665 -0.14342 0.08905 -0.06920
|
|
277 6PY 0.04697 0.08080 0.07656 0.14342 -0.03995
|
|
278 6PZ 0.06792 0.00000 -0.00243 0.00422 0.06613
|
|
279 7PX -1.76289 0.60521 0.42532 0.49714 1.68110
|
|
280 7PY -1.01781 -1.04825 -0.98826 -0.42532 0.97058
|
|
281 7PZ 0.01824 0.00000 0.25237 -0.43711 -1.14540
|
|
282 8D 0 0.00752 0.00000 -0.00098 0.00170 -0.00107
|
|
283 8D+1 0.00433 -0.00103 0.00078 -0.00307 -0.00886
|
|
284 8D-1 0.00250 0.00179 0.00217 -0.00078 -0.00512
|
|
285 8D+2 -0.00599 0.01481 0.00463 0.00168 0.00416
|
|
286 8D-2 -0.01038 -0.00855 -0.00168 -0.00270 0.00721
|
|
287 9D 0 -0.06708 0.00000 0.00114 -0.00198 0.01801
|
|
288 9D+1 -0.05525 0.00977 -0.01847 0.04442 0.08752
|
|
289 9D-1 -0.03190 -0.01692 -0.02310 0.01847 0.05053
|
|
290 9D+2 0.06370 -0.12432 -0.01795 -0.02209 -0.04542
|
|
291 9D-2 0.11032 0.07177 0.02209 -0.00755 -0.07867
|
|
292 10F 0 -0.00549 0.00000 -0.00082 0.00142 0.00497
|
|
293 10F+1 0.00604 -0.00099 -0.00419 0.00424 0.00158
|
|
294 10F-1 0.00349 0.00171 0.00060 0.00419 0.00091
|
|
295 10F+2 0.00326 -0.00493 0.00033 -0.00062 -0.00515
|
|
296 10F-2 0.00564 0.00284 0.00062 -0.00105 -0.00892
|
|
297 10F+3 0.00000 0.01100 0.00509 0.00294 0.00000
|
|
298 10F-3 -0.00758 0.00000 0.00353 -0.00612 0.00672
|
|
86 87 88 89 90
|
|
(EG)--V (EG)--V (A2U)--V (EU)--V (EU)--V
|
|
Eigenvalues -- 1.25914 1.25914 1.26914 1.35233 1.35233
|
|
1 1 Si 1S 0.00000 0.00000 0.04414 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.03890 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.39734 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 2.51642 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -5.65372 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 11.33118 0.00000 0.00000
|
|
7 7PX 0.06627 0.00000 0.00000 0.00000 -0.07215
|
|
8 7PY 0.00000 0.06627 0.00000 -0.07215 0.00000
|
|
9 7PZ 0.00000 0.00000 -0.26858 0.00000 0.00000
|
|
10 8PX 0.01613 0.00000 0.00000 0.00000 -0.01503
|
|
11 8PY 0.00000 0.01613 0.00000 -0.01503 0.00000
|
|
12 8PZ 0.00000 0.00000 -0.09504 0.00000 0.00000
|
|
13 9PX -0.58185 0.00000 0.00000 0.00000 0.39366
|
|
14 9PY 0.00000 -0.58185 0.00000 0.39366 0.00000
|
|
15 9PZ 0.00000 0.00000 1.68569 0.00000 0.00000
|
|
16 10PX 5.46116 0.00000 0.00000 0.00000 -1.35008
|
|
17 10PY 0.00000 5.46116 0.00000 -1.35008 0.00000
|
|
18 10PZ 0.00000 0.00000 -7.35536 0.00000 0.00000
|
|
19 11PX 0.86506 0.00000 0.00000 0.00000 0.31807
|
|
20 11PY 0.00000 0.86506 0.00000 0.31807 0.00000
|
|
21 11PZ 0.00000 0.00000 -2.39153 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 2.36705 0.00000 0.00000
|
|
23 12D+1 -1.96133 0.00000 0.00000 0.00000 -0.98783
|
|
24 12D-1 0.00000 -1.96133 0.00000 -0.98783 0.00000
|
|
25 12D+2 0.00000 -0.92901 0.00000 -0.12128 0.00000
|
|
26 12D-2 -0.92901 0.00000 0.00000 0.00000 -0.12128
|
|
27 13D 0 0.00000 0.00000 1.00954 0.00000 0.00000
|
|
28 13D+1 0.53871 0.00000 0.00000 0.00000 -0.78399
|
|
29 13D-1 0.00000 0.53871 0.00000 -0.78399 0.00000
|
|
30 13D+2 0.00000 -1.39107 0.00000 0.28216 0.00000
|
|
31 13D-2 -1.39107 0.00000 0.00000 0.00000 0.28216
|
|
32 14D 0 0.00000 0.00000 -0.13915 0.00000 0.00000
|
|
33 14D+1 -0.09014 0.00000 0.00000 0.00000 0.06065
|
|
34 14D-1 0.00000 -0.09014 0.00000 0.06065 0.00000
|
|
35 14D+2 0.00000 0.01778 0.00000 -0.10309 0.00000
|
|
36 14D-2 0.01778 0.00000 0.00000 0.00000 -0.10309
|
|
37 15F 0 0.00000 0.00000 -0.03917 0.00000 0.00000
|
|
38 15F+1 1.43670 0.00000 0.00000 0.00000 -0.87158
|
|
39 15F-1 0.00000 1.43670 0.00000 -0.87158 0.00000
|
|
40 15F+2 0.00000 -0.66332 0.00000 1.83984 0.00000
|
|
41 15F-2 -0.66332 0.00000 0.00000 0.00000 1.83984
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.43360 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.07187 0.00000 0.00000
|
|
45 16F+1 -0.13119 0.00000 0.00000 0.00000 0.07459
|
|
46 16F-1 0.00000 -0.13119 0.00000 0.07459 0.00000
|
|
47 16F+2 0.00000 -0.07802 0.00000 -0.00755 0.00000
|
|
48 16F-2 -0.07802 0.00000 0.00000 0.00000 -0.00755
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.13864 0.00000 0.00000
|
|
51 17G 0 0.00000 0.00000 0.14423 0.00000 0.00000
|
|
52 17G+1 -0.12284 0.00000 0.00000 0.00000 0.00601
|
|
53 17G-1 0.00000 -0.12284 0.00000 0.00601 0.00000
|
|
54 17G+2 0.00000 -0.05281 0.00000 0.09397 0.00000
|
|
55 17G-2 -0.05281 0.00000 0.00000 0.00000 0.09397
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.17059 0.00000 0.00000
|
|
58 17G+4 0.00000 0.03873 0.00000 -0.00850 0.00000
|
|
59 17G-4 -0.03873 0.00000 0.00000 0.00000 0.00850
|
|
60 2 Si 1S 0.00000 0.00000 -0.04414 0.00000 0.00000
|
|
61 2S 0.00000 0.00000 0.03890 0.00000 0.00000
|
|
62 3S 0.00000 0.00000 -0.39734 0.00000 0.00000
|
|
63 4S 0.00000 0.00000 -2.51642 0.00000 0.00000
|
|
64 5S 0.00000 0.00000 5.65372 0.00000 0.00000
|
|
65 6S 0.00000 0.00000 -11.33118 0.00000 0.00000
|
|
66 7PX -0.06627 0.00000 0.00000 0.00000 -0.07215
|
|
67 7PY 0.00000 -0.06627 0.00000 -0.07215 0.00000
|
|
68 7PZ 0.00000 0.00000 -0.26858 0.00000 0.00000
|
|
69 8PX -0.01613 0.00000 0.00000 0.00000 -0.01503
|
|
70 8PY 0.00000 -0.01613 0.00000 -0.01503 0.00000
|
|
71 8PZ 0.00000 0.00000 -0.09504 0.00000 0.00000
|
|
72 9PX 0.58185 0.00000 0.00000 0.00000 0.39366
|
|
73 9PY 0.00000 0.58185 0.00000 0.39366 0.00000
|
|
74 9PZ 0.00000 0.00000 1.68569 0.00000 0.00000
|
|
75 10PX -5.46116 0.00000 0.00000 0.00000 -1.35008
|
|
76 10PY 0.00000 -5.46116 0.00000 -1.35008 0.00000
|
|
77 10PZ 0.00000 0.00000 -7.35536 0.00000 0.00000
|
|
78 11PX -0.86506 0.00000 0.00000 0.00000 0.31807
|
|
79 11PY 0.00000 -0.86506 0.00000 0.31807 0.00000
|
|
80 11PZ 0.00000 0.00000 -2.39153 0.00000 0.00000
|
|
81 12D 0 0.00000 0.00000 -2.36705 0.00000 0.00000
|
|
82 12D+1 -1.96133 0.00000 0.00000 0.00000 0.98783
|
|
83 12D-1 0.00000 -1.96133 0.00000 0.98783 0.00000
|
|
84 12D+2 0.00000 -0.92901 0.00000 0.12128 0.00000
|
|
85 12D-2 -0.92901 0.00000 0.00000 0.00000 0.12128
|
|
86 13D 0 0.00000 0.00000 -1.00954 0.00000 0.00000
|
|
87 13D+1 0.53871 0.00000 0.00000 0.00000 0.78399
|
|
88 13D-1 0.00000 0.53871 0.00000 0.78399 0.00000
|
|
89 13D+2 0.00000 -1.39107 0.00000 -0.28216 0.00000
|
|
90 13D-2 -1.39107 0.00000 0.00000 0.00000 -0.28216
|
|
91 14D 0 0.00000 0.00000 0.13915 0.00000 0.00000
|
|
92 14D+1 -0.09014 0.00000 0.00000 0.00000 -0.06065
|
|
93 14D-1 0.00000 -0.09014 0.00000 -0.06065 0.00000
|
|
94 14D+2 0.00000 0.01778 0.00000 0.10309 0.00000
|
|
95 14D-2 0.01778 0.00000 0.00000 0.00000 0.10309
|
|
96 15F 0 0.00000 0.00000 -0.03917 0.00000 0.00000
|
|
97 15F+1 -1.43670 0.00000 0.00000 0.00000 -0.87158
|
|
98 15F-1 0.00000 -1.43670 0.00000 -0.87158 0.00000
|
|
99 15F+2 0.00000 0.66332 0.00000 1.83984 0.00000
|
|
100 15F-2 0.66332 0.00000 0.00000 0.00000 1.83984
|
|
101 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 15F-3 0.00000 0.00000 0.43360 0.00000 0.00000
|
|
103 16F 0 0.00000 0.00000 0.07187 0.00000 0.00000
|
|
104 16F+1 0.13119 0.00000 0.00000 0.00000 0.07459
|
|
105 16F-1 0.00000 0.13119 0.00000 0.07459 0.00000
|
|
106 16F+2 0.00000 0.07802 0.00000 -0.00755 0.00000
|
|
107 16F-2 0.07802 0.00000 0.00000 0.00000 -0.00755
|
|
108 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 16F-3 0.00000 0.00000 0.13864 0.00000 0.00000
|
|
110 17G 0 0.00000 0.00000 -0.14423 0.00000 0.00000
|
|
111 17G+1 -0.12284 0.00000 0.00000 0.00000 -0.00601
|
|
112 17G-1 0.00000 -0.12284 0.00000 -0.00601 0.00000
|
|
113 17G+2 0.00000 -0.05281 0.00000 -0.09397 0.00000
|
|
114 17G-2 -0.05281 0.00000 0.00000 0.00000 -0.09397
|
|
115 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 17G-3 0.00000 0.00000 -0.17059 0.00000 0.00000
|
|
117 17G+4 0.00000 0.03873 0.00000 0.00850 0.00000
|
|
118 17G-4 -0.03873 0.00000 0.00000 0.00000 -0.00850
|
|
119 3 H 1S 0.00000 -0.01489 -0.01099 -0.01613 0.00000
|
|
120 2S 0.00000 -0.00034 0.04210 -0.19514 0.00000
|
|
121 3S 0.00000 -2.92859 1.68773 1.97829 0.00000
|
|
122 4S 0.00000 -0.82055 -0.74646 -0.56318 0.00000
|
|
123 5PX 0.01263 0.00000 0.00000 0.00000 0.00384
|
|
124 5PY 0.00000 -0.02051 0.02943 0.01757 0.00000
|
|
125 5PZ 0.00000 0.01487 0.01224 0.03655 0.00000
|
|
126 6PX -0.07141 0.00000 0.00000 0.00000 -0.00266
|
|
127 6PY 0.00000 0.09736 -0.17621 -0.09147 0.00000
|
|
128 6PZ 0.00000 -0.05453 -0.07453 -0.20711 0.00000
|
|
129 7PX 0.49323 0.00000 0.00000 0.00000 -0.19359
|
|
130 7PY 0.00000 1.19813 -0.42430 -0.60461 0.00000
|
|
131 7PZ 0.00000 0.64204 0.04964 1.48307 0.00000
|
|
132 8D 0 0.00000 -0.01098 0.00453 0.01214 0.00000
|
|
133 8D+1 0.00377 0.00000 0.00000 0.00000 -0.00314
|
|
134 8D-1 0.00000 0.00414 0.00150 0.01027 0.00000
|
|
135 8D+2 0.00000 -0.01076 0.00739 0.00239 0.00000
|
|
136 8D-2 0.00088 0.00000 0.00000 0.00000 -0.00573
|
|
137 9D 0 0.00000 0.11337 -0.06127 -0.09583 0.00000
|
|
138 9D+1 -0.02131 0.00000 0.00000 0.00000 0.02401
|
|
139 9D-1 0.00000 -0.05946 0.01803 -0.06463 0.00000
|
|
140 9D+2 0.00000 0.13513 -0.11216 -0.04590 0.00000
|
|
141 9D-2 -0.00291 0.00000 0.00000 0.00000 0.04462
|
|
142 10F 0 0.00000 -0.00065 -0.00034 -0.00415 0.00000
|
|
143 10F+1 -0.00049 0.00000 0.00000 0.00000 0.00170
|
|
144 10F-1 0.00000 -0.00136 0.00282 0.00639 0.00000
|
|
145 10F+2 0.00000 -0.00433 -0.00253 -0.00895 0.00000
|
|
146 10F-2 0.00193 0.00000 0.00000 0.00000 0.00385
|
|
147 10F+3 -0.00498 0.00000 0.00000 0.00000 0.00211
|
|
148 10F-3 0.00000 -0.00343 0.00253 0.00006 0.00000
|
|
149 4 H 1S 0.01289 0.00744 -0.01099 0.00806 0.01397
|
|
150 2S 0.00029 0.00017 0.04210 0.09757 0.16899
|
|
151 3S 2.53623 1.46429 1.68773 -0.98914 -1.71325
|
|
152 4S 0.71062 0.41028 -0.74646 0.28159 0.48773
|
|
153 5PX -0.01222 -0.01435 -0.02549 0.00594 0.01414
|
|
154 5PY -0.01435 0.00435 -0.01472 0.00728 0.00594
|
|
155 5PZ -0.01288 -0.00743 0.01224 -0.01827 -0.03165
|
|
156 6PX 0.05517 0.07308 0.15260 -0.03846 -0.06927
|
|
157 6PY 0.07308 -0.02922 0.08811 -0.02486 -0.03846
|
|
158 6PZ 0.04722 0.02726 -0.07453 0.10355 0.17936
|
|
159 7PX 1.02190 0.30523 0.36746 -0.17798 -0.50186
|
|
160 7PY 0.30523 0.66945 0.21215 -0.29635 -0.17798
|
|
161 7PZ -0.55602 -0.32102 0.04964 -0.74154 -1.28438
|
|
162 8D 0 0.00951 0.00549 0.00453 -0.00607 -0.01051
|
|
163 8D+1 0.00405 0.00016 -0.00130 0.00581 0.00692
|
|
164 8D-1 0.00016 0.00386 -0.00075 0.00021 0.00581
|
|
165 8D+2 -0.00504 -0.00203 -0.00370 -0.00370 0.00352
|
|
166 8D-2 -0.00785 -0.00504 -0.00640 0.00352 0.00036
|
|
167 9D 0 -0.09818 -0.05668 -0.06127 0.04791 0.08299
|
|
168 9D+1 -0.04992 -0.01652 -0.01561 -0.03838 -0.04247
|
|
169 9D-1 -0.01652 -0.03085 -0.00901 0.00185 -0.03838
|
|
170 9D+2 0.05977 0.03160 0.05608 0.02199 -0.03920
|
|
171 9D-2 0.10062 0.05977 0.09713 -0.03920 -0.02327
|
|
172 10F 0 0.00056 0.00033 -0.00034 0.00208 0.00360
|
|
173 10F+1 -0.00114 -0.00038 -0.00244 0.00203 0.00522
|
|
174 10F-1 -0.00038 -0.00070 -0.00141 0.00287 0.00203
|
|
175 10F+2 -0.00271 0.00036 0.00126 0.00065 -0.00554
|
|
176 10F-2 -0.00277 -0.00271 0.00219 -0.00554 -0.00575
|
|
177 10F+3 0.00249 -0.00431 0.00000 0.00183 -0.00105
|
|
178 10F-3 0.00297 0.00171 0.00253 -0.00003 -0.00005
|
|
179 5 H 1S -0.01289 0.00744 -0.01099 0.00806 -0.01397
|
|
180 2S -0.00029 0.00017 0.04210 0.09757 -0.16899
|
|
181 3S -2.53623 1.46429 1.68773 -0.98914 1.71325
|
|
182 4S -0.71062 0.41028 -0.74646 0.28159 -0.48773
|
|
183 5PX -0.01222 0.01435 0.02549 -0.00594 0.01414
|
|
184 5PY 0.01435 0.00435 -0.01472 0.00728 -0.00594
|
|
185 5PZ 0.01288 -0.00743 0.01224 -0.01827 0.03165
|
|
186 6PX 0.05517 -0.07308 -0.15260 0.03846 -0.06927
|
|
187 6PY -0.07308 -0.02922 0.08811 -0.02486 0.03846
|
|
188 6PZ -0.04722 0.02726 -0.07453 0.10355 -0.17936
|
|
189 7PX 1.02190 -0.30523 -0.36746 0.17798 -0.50186
|
|
190 7PY -0.30523 0.66945 0.21215 -0.29635 0.17798
|
|
191 7PZ 0.55602 -0.32102 0.04964 -0.74154 1.28438
|
|
192 8D 0 -0.00951 0.00549 0.00453 -0.00607 0.01051
|
|
193 8D+1 0.00405 -0.00016 0.00130 -0.00581 0.00692
|
|
194 8D-1 -0.00016 0.00386 -0.00075 0.00021 -0.00581
|
|
195 8D+2 0.00504 -0.00203 -0.00370 -0.00370 -0.00352
|
|
196 8D-2 -0.00785 0.00504 0.00640 -0.00352 0.00036
|
|
197 9D 0 0.09818 -0.05668 -0.06127 0.04791 -0.08299
|
|
198 9D+1 -0.04992 0.01652 0.01561 0.03838 -0.04247
|
|
199 9D-1 0.01652 -0.03085 -0.00901 0.00185 0.03838
|
|
200 9D+2 -0.05977 0.03160 0.05608 0.02199 0.03920
|
|
201 9D-2 0.10062 -0.05977 -0.09713 0.03920 -0.02327
|
|
202 10F 0 -0.00056 0.00033 -0.00034 0.00208 -0.00360
|
|
203 10F+1 -0.00114 0.00038 0.00244 -0.00203 0.00522
|
|
204 10F-1 0.00038 -0.00070 -0.00141 0.00287 -0.00203
|
|
205 10F+2 0.00271 0.00036 0.00126 0.00065 0.00554
|
|
206 10F-2 -0.00277 0.00271 -0.00219 0.00554 -0.00575
|
|
207 10F+3 0.00249 0.00431 0.00000 -0.00183 -0.00105
|
|
208 10F-3 -0.00297 0.00171 0.00253 -0.00003 0.00005
|
|
209 6 H 1S 0.00000 -0.01489 0.01099 0.01613 0.00000
|
|
210 2S 0.00000 -0.00034 -0.04210 0.19514 0.00000
|
|
211 3S 0.00000 -2.92859 -1.68773 -1.97829 0.00000
|
|
212 4S 0.00000 -0.82055 0.74646 0.56318 0.00000
|
|
213 5PX -0.01263 0.00000 0.00000 0.00000 0.00384
|
|
214 5PY 0.00000 0.02051 0.02943 0.01757 0.00000
|
|
215 5PZ 0.00000 -0.01487 0.01224 0.03655 0.00000
|
|
216 6PX 0.07141 0.00000 0.00000 0.00000 -0.00266
|
|
217 6PY 0.00000 -0.09736 -0.17621 -0.09147 0.00000
|
|
218 6PZ 0.00000 0.05453 -0.07453 -0.20711 0.00000
|
|
219 7PX -0.49323 0.00000 0.00000 0.00000 -0.19359
|
|
220 7PY 0.00000 -1.19813 -0.42430 -0.60461 0.00000
|
|
221 7PZ 0.00000 -0.64204 0.04964 1.48307 0.00000
|
|
222 8D 0 0.00000 -0.01098 -0.00453 -0.01214 0.00000
|
|
223 8D+1 0.00377 0.00000 0.00000 0.00000 0.00314
|
|
224 8D-1 0.00000 0.00414 -0.00150 -0.01027 0.00000
|
|
225 8D+2 0.00000 -0.01076 -0.00739 -0.00239 0.00000
|
|
226 8D-2 0.00088 0.00000 0.00000 0.00000 0.00573
|
|
227 9D 0 0.00000 0.11337 0.06127 0.09583 0.00000
|
|
228 9D+1 -0.02131 0.00000 0.00000 0.00000 -0.02401
|
|
229 9D-1 0.00000 -0.05946 -0.01803 0.06463 0.00000
|
|
230 9D+2 0.00000 0.13513 0.11216 0.04590 0.00000
|
|
231 9D-2 -0.00291 0.00000 0.00000 0.00000 -0.04462
|
|
232 10F 0 0.00000 0.00065 -0.00034 -0.00415 0.00000
|
|
233 10F+1 0.00049 0.00000 0.00000 0.00000 0.00170
|
|
234 10F-1 0.00000 0.00136 0.00282 0.00639 0.00000
|
|
235 10F+2 0.00000 0.00433 -0.00253 -0.00895 0.00000
|
|
236 10F-2 -0.00193 0.00000 0.00000 0.00000 0.00385
|
|
237 10F+3 0.00498 0.00000 0.00000 0.00000 0.00211
|
|
238 10F-3 0.00000 0.00343 0.00253 0.00006 0.00000
|
|
239 7 H 1S -0.01289 0.00744 0.01099 -0.00806 0.01397
|
|
240 2S -0.00029 0.00017 -0.04210 -0.09757 0.16899
|
|
241 3S -2.53623 1.46429 -1.68773 0.98914 -1.71325
|
|
242 4S -0.71062 0.41028 0.74646 -0.28159 0.48773
|
|
243 5PX 0.01222 -0.01435 0.02549 -0.00594 0.01414
|
|
244 5PY -0.01435 -0.00435 -0.01472 0.00728 -0.00594
|
|
245 5PZ -0.01288 0.00743 0.01224 -0.01827 0.03165
|
|
246 6PX -0.05517 0.07308 -0.15260 0.03846 -0.06927
|
|
247 6PY 0.07308 0.02922 0.08811 -0.02486 0.03846
|
|
248 6PZ 0.04722 -0.02726 -0.07453 0.10355 -0.17936
|
|
249 7PX -1.02190 0.30523 -0.36746 0.17798 -0.50186
|
|
250 7PY 0.30523 -0.66945 0.21215 -0.29635 0.17798
|
|
251 7PZ -0.55602 0.32102 0.04964 -0.74154 1.28438
|
|
252 8D 0 -0.00951 0.00549 -0.00453 0.00607 -0.01051
|
|
253 8D+1 0.00405 -0.00016 -0.00130 0.00581 -0.00692
|
|
254 8D-1 -0.00016 0.00386 0.00075 -0.00021 0.00581
|
|
255 8D+2 0.00504 -0.00203 0.00370 0.00370 0.00352
|
|
256 8D-2 -0.00785 0.00504 -0.00640 0.00352 -0.00036
|
|
257 9D 0 0.09818 -0.05668 0.06127 -0.04791 0.08299
|
|
258 9D+1 -0.04992 0.01652 -0.01561 -0.03838 0.04247
|
|
259 9D-1 0.01652 -0.03085 0.00901 -0.00185 -0.03838
|
|
260 9D+2 -0.05977 0.03160 -0.05608 -0.02199 -0.03920
|
|
261 9D-2 0.10062 -0.05977 0.09713 -0.03920 0.02327
|
|
262 10F 0 0.00056 -0.00033 -0.00034 0.00208 -0.00360
|
|
263 10F+1 0.00114 -0.00038 0.00244 -0.00203 0.00522
|
|
264 10F-1 -0.00038 0.00070 -0.00141 0.00287 -0.00203
|
|
265 10F+2 -0.00271 -0.00036 0.00126 0.00065 0.00554
|
|
266 10F-2 0.00277 -0.00271 -0.00219 0.00554 -0.00575
|
|
267 10F+3 -0.00249 -0.00431 0.00000 -0.00183 -0.00105
|
|
268 10F-3 0.00297 -0.00171 0.00253 -0.00003 0.00005
|
|
269 8 H 1S 0.01289 0.00744 0.01099 -0.00806 -0.01397
|
|
270 2S 0.00029 0.00017 -0.04210 -0.09757 -0.16899
|
|
271 3S 2.53623 1.46429 -1.68773 0.98914 1.71325
|
|
272 4S 0.71062 0.41028 0.74646 -0.28159 -0.48773
|
|
273 5PX 0.01222 0.01435 -0.02549 0.00594 0.01414
|
|
274 5PY 0.01435 -0.00435 -0.01472 0.00728 0.00594
|
|
275 5PZ 0.01288 0.00743 0.01224 -0.01827 -0.03165
|
|
276 6PX -0.05517 -0.07308 0.15260 -0.03846 -0.06927
|
|
277 6PY -0.07308 0.02922 0.08811 -0.02486 -0.03846
|
|
278 6PZ -0.04722 -0.02726 -0.07453 0.10355 0.17936
|
|
279 7PX -1.02190 -0.30523 0.36746 -0.17798 -0.50186
|
|
280 7PY -0.30523 -0.66945 0.21215 -0.29635 -0.17798
|
|
281 7PZ 0.55602 0.32102 0.04964 -0.74154 -1.28438
|
|
282 8D 0 0.00951 0.00549 -0.00453 0.00607 0.01051
|
|
283 8D+1 0.00405 0.00016 0.00130 -0.00581 -0.00692
|
|
284 8D-1 0.00016 0.00386 0.00075 -0.00021 -0.00581
|
|
285 8D+2 -0.00504 -0.00203 0.00370 0.00370 -0.00352
|
|
286 8D-2 -0.00785 -0.00504 0.00640 -0.00352 -0.00036
|
|
287 9D 0 -0.09818 -0.05668 0.06127 -0.04791 -0.08299
|
|
288 9D+1 -0.04992 -0.01652 0.01561 0.03838 0.04247
|
|
289 9D-1 -0.01652 -0.03085 0.00901 -0.00185 0.03838
|
|
290 9D+2 0.05977 0.03160 -0.05608 -0.02199 0.03920
|
|
291 9D-2 0.10062 0.05977 -0.09713 0.03920 0.02327
|
|
292 10F 0 -0.00056 -0.00033 -0.00034 0.00208 0.00360
|
|
293 10F+1 0.00114 0.00038 -0.00244 0.00203 0.00522
|
|
294 10F-1 0.00038 0.00070 -0.00141 0.00287 0.00203
|
|
295 10F+2 0.00271 -0.00036 0.00126 0.00065 -0.00554
|
|
296 10F-2 0.00277 0.00271 0.00219 -0.00554 -0.00575
|
|
297 10F+3 -0.00249 0.00431 0.00000 0.00183 -0.00105
|
|
298 10F-3 -0.00297 -0.00171 0.00253 -0.00003 -0.00005
|
|
91 92 93 94 95
|
|
(A2U)--V (A1G)--V (EU)--V (EU)--V (EG)--V
|
|
Eigenvalues -- 1.44257 1.44873 1.47652 1.47652 1.49323
|
|
1 1 Si 1S -0.02049 -0.03892 0.00000 0.00000 0.00000
|
|
2 2S 0.01087 -0.01628 0.00000 0.00000 0.00000
|
|
3 3S -0.20230 -0.44822 0.00000 0.00000 0.00000
|
|
4 4S -2.63394 -6.63980 0.00000 0.00000 0.00000
|
|
5 5S 6.68220 17.51974 0.00000 0.00000 0.00000
|
|
6 6S -1.39448 -0.09989 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 -0.27815 -0.28254
|
|
8 7PY 0.00000 0.00000 0.27815 0.00000 0.00000
|
|
9 7PZ -0.14713 0.16456 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 -0.11197 -0.12799
|
|
11 8PY 0.00000 0.00000 0.11197 0.00000 0.00000
|
|
12 8PZ -0.03611 0.03795 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 1.06768 1.15535
|
|
14 9PY 0.00000 0.00000 -1.06768 0.00000 0.00000
|
|
15 9PZ 0.46314 -0.98540 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 5.06110 4.54704
|
|
17 10PY 0.00000 0.00000 -5.06110 0.00000 0.00000
|
|
18 10PZ 3.00044 4.08132 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.71163 0.79530
|
|
20 11PY 0.00000 0.00000 -0.71163 0.00000 0.00000
|
|
21 11PZ 1.14111 0.84415 0.00000 0.00000 0.00000
|
|
22 12D 0 -1.81723 -3.12558 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 1.25371 1.47972
|
|
24 12D-1 0.00000 0.00000 -1.25371 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 1.42953 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 -1.42953 -1.67767
|
|
27 13D 0 -1.45245 -0.92382 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 1.38928 1.44195
|
|
29 13D-1 0.00000 0.00000 -1.38928 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 1.90275 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 -1.90275 -1.93183
|
|
32 14D 0 -0.09984 -0.08794 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.04105 0.08873
|
|
34 14D-1 0.00000 0.00000 -0.04105 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.03828 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 -0.03828 -0.07558
|
|
37 15F 0 0.29732 -0.23364 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 -0.05683 -0.74214
|
|
39 15F-1 0.00000 0.00000 0.05683 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 1.45519 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 -1.45519 -1.04577
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 -1.24706 -2.49417 0.00000 0.00000 0.00000
|
|
44 16F 0 -0.12179 -0.21724 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 -0.04408 0.01795
|
|
46 16F-1 0.00000 0.00000 0.04408 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.04191 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 -0.04191 -0.06375
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 -0.05773 -0.29474 0.00000 0.00000 0.00000
|
|
51 17G 0 0.07562 -0.04583 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 -0.01255 -0.02825
|
|
53 17G-1 0.00000 0.00000 0.01255 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.03244 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 -0.03244 -0.00754
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 -0.02061 -0.27717 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.01338 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.01338 0.00411
|
|
60 2 Si 1S 0.02049 -0.03892 0.00000 0.00000 0.00000
|
|
61 2S -0.01087 -0.01628 0.00000 0.00000 0.00000
|
|
62 3S 0.20230 -0.44822 0.00000 0.00000 0.00000
|
|
63 4S 2.63394 -6.63980 0.00000 0.00000 0.00000
|
|
64 5S -6.68220 17.51974 0.00000 0.00000 0.00000
|
|
65 6S 1.39448 -0.09989 0.00000 0.00000 0.00000
|
|
66 7PX 0.00000 0.00000 0.00000 -0.27815 0.28254
|
|
67 7PY 0.00000 0.00000 0.27815 0.00000 0.00000
|
|
68 7PZ -0.14713 -0.16456 0.00000 0.00000 0.00000
|
|
69 8PX 0.00000 0.00000 0.00000 -0.11197 0.12799
|
|
70 8PY 0.00000 0.00000 0.11197 0.00000 0.00000
|
|
71 8PZ -0.03611 -0.03795 0.00000 0.00000 0.00000
|
|
72 9PX 0.00000 0.00000 0.00000 1.06768 -1.15535
|
|
73 9PY 0.00000 0.00000 -1.06768 0.00000 0.00000
|
|
74 9PZ 0.46314 0.98540 0.00000 0.00000 0.00000
|
|
75 10PX 0.00000 0.00000 0.00000 5.06110 -4.54704
|
|
76 10PY 0.00000 0.00000 -5.06110 0.00000 0.00000
|
|
77 10PZ 3.00044 -4.08132 0.00000 0.00000 0.00000
|
|
78 11PX 0.00000 0.00000 0.00000 0.71163 -0.79530
|
|
79 11PY 0.00000 0.00000 -0.71163 0.00000 0.00000
|
|
80 11PZ 1.14111 -0.84415 0.00000 0.00000 0.00000
|
|
81 12D 0 1.81723 -3.12558 0.00000 0.00000 0.00000
|
|
82 12D+1 0.00000 0.00000 0.00000 -1.25371 1.47972
|
|
83 12D-1 0.00000 0.00000 1.25371 0.00000 0.00000
|
|
84 12D+2 0.00000 0.00000 -1.42953 0.00000 0.00000
|
|
85 12D-2 0.00000 0.00000 0.00000 1.42953 -1.67767
|
|
86 13D 0 1.45245 -0.92382 0.00000 0.00000 0.00000
|
|
87 13D+1 0.00000 0.00000 0.00000 -1.38928 1.44195
|
|
88 13D-1 0.00000 0.00000 1.38928 0.00000 0.00000
|
|
89 13D+2 0.00000 0.00000 -1.90275 0.00000 0.00000
|
|
90 13D-2 0.00000 0.00000 0.00000 1.90275 -1.93183
|
|
91 14D 0 0.09984 -0.08794 0.00000 0.00000 0.00000
|
|
92 14D+1 0.00000 0.00000 0.00000 -0.04105 0.08873
|
|
93 14D-1 0.00000 0.00000 0.04105 0.00000 0.00000
|
|
94 14D+2 0.00000 0.00000 -0.03828 0.00000 0.00000
|
|
95 14D-2 0.00000 0.00000 0.00000 0.03828 -0.07558
|
|
96 15F 0 0.29732 0.23364 0.00000 0.00000 0.00000
|
|
97 15F+1 0.00000 0.00000 0.00000 -0.05683 0.74214
|
|
98 15F-1 0.00000 0.00000 0.05683 0.00000 0.00000
|
|
99 15F+2 0.00000 0.00000 1.45519 0.00000 0.00000
|
|
100 15F-2 0.00000 0.00000 0.00000 -1.45519 1.04577
|
|
101 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 15F-3 -1.24706 2.49417 0.00000 0.00000 0.00000
|
|
103 16F 0 -0.12179 0.21724 0.00000 0.00000 0.00000
|
|
104 16F+1 0.00000 0.00000 0.00000 -0.04408 -0.01795
|
|
105 16F-1 0.00000 0.00000 0.04408 0.00000 0.00000
|
|
106 16F+2 0.00000 0.00000 0.04191 0.00000 0.00000
|
|
107 16F-2 0.00000 0.00000 0.00000 -0.04191 0.06375
|
|
108 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 16F-3 -0.05773 0.29474 0.00000 0.00000 0.00000
|
|
110 17G 0 -0.07562 -0.04583 0.00000 0.00000 0.00000
|
|
111 17G+1 0.00000 0.00000 0.00000 0.01255 -0.02825
|
|
112 17G-1 0.00000 0.00000 -0.01255 0.00000 0.00000
|
|
113 17G+2 0.00000 0.00000 -0.03244 0.00000 0.00000
|
|
114 17G-2 0.00000 0.00000 0.00000 0.03244 -0.00754
|
|
115 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 17G-3 0.02061 -0.27717 0.00000 0.00000 0.00000
|
|
117 17G+4 0.00000 0.00000 -0.01338 0.00000 0.00000
|
|
118 17G-4 0.00000 0.00000 0.00000 -0.01338 0.00411
|
|
119 3 H 1S -0.01708 -0.00175 0.03698 0.00000 0.00000
|
|
120 2S -0.10129 0.18142 -0.03256 0.00000 0.00000
|
|
121 3S -2.42426 -5.47029 5.09391 0.00000 0.00000
|
|
122 4S -0.70975 -0.36963 2.02078 0.00000 0.00000
|
|
123 5PX 0.00000 0.00000 0.00000 0.00161 0.00405
|
|
124 5PY -0.00303 -0.04102 -0.01635 0.00000 0.00000
|
|
125 5PZ 0.01366 0.00024 -0.00250 0.00000 0.00000
|
|
126 6PX 0.00000 0.00000 0.00000 -0.02488 -0.02966
|
|
127 6PY -0.00166 0.21600 0.15455 0.00000 0.00000
|
|
128 6PZ -0.08338 -0.01888 0.02745 0.00000 0.00000
|
|
129 7PX 0.00000 0.00000 0.00000 0.35543 0.38198
|
|
130 7PY 0.95811 1.48512 -2.65634 0.00000 0.00000
|
|
131 7PZ 1.03232 0.99195 -0.50692 0.00000 0.00000
|
|
132 8D 0 -0.00257 -0.00221 0.01369 0.00000 0.00000
|
|
133 8D+1 0.00000 0.00000 0.00000 0.00445 -0.00106
|
|
134 8D-1 0.00890 0.00966 -0.00565 0.00000 0.00000
|
|
135 8D+2 -0.00774 -0.01372 0.01304 0.00000 0.00000
|
|
136 8D-2 0.00000 0.00000 0.00000 0.00609 0.00460
|
|
137 9D 0 0.02567 0.07208 -0.11833 0.00000 0.00000
|
|
138 9D+1 0.00000 0.00000 0.00000 -0.03176 0.00486
|
|
139 9D-1 -0.09070 -0.12405 0.06644 0.00000 0.00000
|
|
140 9D+2 0.08315 0.19701 -0.14196 0.00000 0.00000
|
|
141 9D-2 0.00000 0.00000 0.00000 -0.05683 -0.04216
|
|
142 10F 0 -0.00387 -0.00160 0.00926 0.00000 0.00000
|
|
143 10F+1 0.00000 0.00000 0.00000 -0.00106 -0.00157
|
|
144 10F-1 0.00610 -0.00382 0.00876 0.00000 0.00000
|
|
145 10F+2 -0.00863 -0.00510 0.01006 0.00000 0.00000
|
|
146 10F-2 0.00000 0.00000 0.00000 0.00286 0.00323
|
|
147 10F+3 0.00000 0.00000 0.00000 -0.00746 -0.00679
|
|
148 10F-3 -0.00437 -0.01228 0.01482 0.00000 0.00000
|
|
149 4 H 1S -0.01708 -0.00175 -0.01849 0.03203 0.03244
|
|
150 2S -0.10129 0.18142 0.01628 -0.02820 -0.14314
|
|
151 3S -2.42426 -5.47029 -2.54695 4.41145 4.56123
|
|
152 4S -0.70975 -0.36963 -1.01039 1.75004 1.76433
|
|
153 5PX 0.00262 0.03552 -0.00638 0.01266 0.01085
|
|
154 5PY 0.00151 0.02051 -0.00529 0.00638 0.00393
|
|
155 5PZ 0.01366 0.00024 0.00125 -0.00217 -0.00390
|
|
156 6PX 0.00144 -0.18706 0.05615 -0.12213 -0.11885
|
|
157 6PY 0.00083 -0.10800 0.05730 -0.05615 -0.05149
|
|
158 6PZ -0.08338 -0.01888 -0.01373 0.02377 0.04556
|
|
159 7PX -0.82975 -1.28615 -0.99632 2.08111 1.95185
|
|
160 7PY -0.47906 -0.74256 -0.93066 0.99632 0.90636
|
|
161 7PZ 1.03232 0.99195 0.25346 -0.43901 -0.80324
|
|
162 8D 0 -0.00257 -0.00221 -0.00684 0.01185 0.00223
|
|
163 8D+1 -0.00770 -0.00837 -0.00052 0.00535 0.00742
|
|
164 8D-1 -0.00445 -0.00483 -0.00475 0.00052 0.00489
|
|
165 8D+2 0.00387 0.00686 -0.00131 -0.00828 -0.00847
|
|
166 8D-2 0.00670 0.01188 0.00828 -0.00826 -0.01008
|
|
167 9D 0 0.02567 0.07208 0.05917 -0.10248 -0.03676
|
|
168 9D+1 0.07855 0.10743 0.01502 -0.05777 -0.07735
|
|
169 9D-1 0.04535 0.06203 0.04043 -0.01502 -0.04746
|
|
170 9D+2 -0.04158 -0.09851 0.00713 0.08608 0.08374
|
|
171 9D-2 -0.07201 -0.17062 -0.08608 0.09226 0.10288
|
|
172 10F 0 -0.00387 -0.00160 -0.00463 0.00802 0.00820
|
|
173 10F+1 -0.00528 0.00331 0.00333 -0.00683 -0.00658
|
|
174 10F-1 -0.00305 0.00191 0.00299 -0.00333 -0.00289
|
|
175 10F+2 0.00432 0.00255 0.00037 -0.00559 -0.00659
|
|
176 10F-2 0.00748 0.00442 0.00559 -0.00683 -0.00818
|
|
177 10F+3 0.00000 0.00000 0.00646 0.00373 0.00340
|
|
178 10F-3 -0.00437 -0.01228 -0.00741 0.01284 0.01355
|
|
179 5 H 1S -0.01708 -0.00175 -0.01849 -0.03203 -0.03244
|
|
180 2S -0.10129 0.18142 0.01628 0.02820 0.14314
|
|
181 3S -2.42426 -5.47029 -2.54695 -4.41145 -4.56123
|
|
182 4S -0.70975 -0.36963 -1.01039 -1.75004 -1.76433
|
|
183 5PX -0.00262 -0.03552 0.00638 0.01266 0.01085
|
|
184 5PY 0.00151 0.02051 -0.00529 -0.00638 -0.00393
|
|
185 5PZ 0.01366 0.00024 0.00125 0.00217 0.00390
|
|
186 6PX -0.00144 0.18706 -0.05615 -0.12213 -0.11885
|
|
187 6PY 0.00083 -0.10800 0.05730 0.05615 0.05149
|
|
188 6PZ -0.08338 -0.01888 -0.01373 -0.02377 -0.04556
|
|
189 7PX 0.82975 1.28615 0.99632 2.08111 1.95185
|
|
190 7PY -0.47906 -0.74256 -0.93066 -0.99632 -0.90636
|
|
191 7PZ 1.03232 0.99195 0.25346 0.43901 0.80324
|
|
192 8D 0 -0.00257 -0.00221 -0.00684 -0.01185 -0.00223
|
|
193 8D+1 0.00770 0.00837 0.00052 0.00535 0.00742
|
|
194 8D-1 -0.00445 -0.00483 -0.00475 -0.00052 -0.00489
|
|
195 8D+2 0.00387 0.00686 -0.00131 0.00828 0.00847
|
|
196 8D-2 -0.00670 -0.01188 -0.00828 -0.00826 -0.01008
|
|
197 9D 0 0.02567 0.07208 0.05917 0.10248 0.03676
|
|
198 9D+1 -0.07855 -0.10743 -0.01502 -0.05777 -0.07735
|
|
199 9D-1 0.04535 0.06203 0.04043 0.01502 0.04746
|
|
200 9D+2 -0.04158 -0.09851 0.00713 -0.08608 -0.08374
|
|
201 9D-2 0.07201 0.17062 0.08608 0.09226 0.10288
|
|
202 10F 0 -0.00387 -0.00160 -0.00463 -0.00802 -0.00820
|
|
203 10F+1 0.00528 -0.00331 -0.00333 -0.00683 -0.00658
|
|
204 10F-1 -0.00305 0.00191 0.00299 0.00333 0.00289
|
|
205 10F+2 0.00432 0.00255 0.00037 0.00559 0.00659
|
|
206 10F-2 -0.00748 -0.00442 -0.00559 -0.00683 -0.00818
|
|
207 10F+3 0.00000 0.00000 -0.00646 0.00373 0.00340
|
|
208 10F-3 -0.00437 -0.01228 -0.00741 -0.01284 -0.01355
|
|
209 6 H 1S 0.01708 -0.00175 -0.03698 0.00000 0.00000
|
|
210 2S 0.10129 0.18142 0.03256 0.00000 0.00000
|
|
211 3S 2.42426 -5.47029 -5.09391 0.00000 0.00000
|
|
212 4S 0.70975 -0.36963 -2.02078 0.00000 0.00000
|
|
213 5PX 0.00000 0.00000 0.00000 0.00161 -0.00405
|
|
214 5PY -0.00303 0.04102 -0.01635 0.00000 0.00000
|
|
215 5PZ 0.01366 -0.00024 -0.00250 0.00000 0.00000
|
|
216 6PX 0.00000 0.00000 0.00000 -0.02488 0.02966
|
|
217 6PY -0.00166 -0.21600 0.15455 0.00000 0.00000
|
|
218 6PZ -0.08338 0.01888 0.02745 0.00000 0.00000
|
|
219 7PX 0.00000 0.00000 0.00000 0.35543 -0.38198
|
|
220 7PY 0.95811 -1.48512 -2.65634 0.00000 0.00000
|
|
221 7PZ 1.03232 -0.99195 -0.50692 0.00000 0.00000
|
|
222 8D 0 0.00257 -0.00221 -0.01369 0.00000 0.00000
|
|
223 8D+1 0.00000 0.00000 0.00000 -0.00445 -0.00106
|
|
224 8D-1 -0.00890 0.00966 0.00565 0.00000 0.00000
|
|
225 8D+2 0.00774 -0.01372 -0.01304 0.00000 0.00000
|
|
226 8D-2 0.00000 0.00000 0.00000 -0.00609 0.00460
|
|
227 9D 0 -0.02567 0.07208 0.11833 0.00000 0.00000
|
|
228 9D+1 0.00000 0.00000 0.00000 0.03176 0.00486
|
|
229 9D-1 0.09070 -0.12405 -0.06644 0.00000 0.00000
|
|
230 9D+2 -0.08315 0.19701 0.14196 0.00000 0.00000
|
|
231 9D-2 0.00000 0.00000 0.00000 0.05683 -0.04216
|
|
232 10F 0 -0.00387 0.00160 0.00926 0.00000 0.00000
|
|
233 10F+1 0.00000 0.00000 0.00000 -0.00106 0.00157
|
|
234 10F-1 0.00610 0.00382 0.00876 0.00000 0.00000
|
|
235 10F+2 -0.00863 0.00510 0.01006 0.00000 0.00000
|
|
236 10F-2 0.00000 0.00000 0.00000 0.00286 -0.00323
|
|
237 10F+3 0.00000 0.00000 0.00000 -0.00746 0.00679
|
|
238 10F-3 -0.00437 0.01228 0.01482 0.00000 0.00000
|
|
239 7 H 1S 0.01708 -0.00175 0.01849 0.03203 -0.03244
|
|
240 2S 0.10129 0.18142 -0.01628 -0.02820 0.14314
|
|
241 3S 2.42426 -5.47029 2.54695 4.41145 -4.56123
|
|
242 4S 0.70975 -0.36963 1.01039 1.75004 -1.76433
|
|
243 5PX -0.00262 0.03552 0.00638 0.01266 -0.01085
|
|
244 5PY 0.00151 -0.02051 -0.00529 -0.00638 0.00393
|
|
245 5PZ 0.01366 -0.00024 0.00125 0.00217 -0.00390
|
|
246 6PX -0.00144 -0.18706 -0.05615 -0.12213 0.11885
|
|
247 6PY 0.00083 0.10800 0.05730 0.05615 -0.05149
|
|
248 6PZ -0.08338 0.01888 -0.01373 -0.02377 0.04556
|
|
249 7PX 0.82975 -1.28615 0.99632 2.08111 -1.95185
|
|
250 7PY -0.47906 0.74256 -0.93066 -0.99632 0.90636
|
|
251 7PZ 1.03232 -0.99195 0.25346 0.43901 -0.80324
|
|
252 8D 0 0.00257 -0.00221 0.00684 0.01185 -0.00223
|
|
253 8D+1 -0.00770 0.00837 -0.00052 -0.00535 0.00742
|
|
254 8D-1 0.00445 -0.00483 0.00475 0.00052 -0.00489
|
|
255 8D+2 -0.00387 0.00686 0.00131 -0.00828 0.00847
|
|
256 8D-2 0.00670 -0.01188 0.00828 0.00826 -0.01008
|
|
257 9D 0 -0.02567 0.07208 -0.05917 -0.10248 0.03676
|
|
258 9D+1 0.07855 -0.10743 0.01502 0.05777 -0.07735
|
|
259 9D-1 -0.04535 0.06203 -0.04043 -0.01502 0.04746
|
|
260 9D+2 0.04158 -0.09851 -0.00713 0.08608 -0.08374
|
|
261 9D-2 -0.07201 0.17062 -0.08608 -0.09226 0.10288
|
|
262 10F 0 -0.00387 0.00160 -0.00463 -0.00802 0.00820
|
|
263 10F+1 0.00528 0.00331 -0.00333 -0.00683 0.00658
|
|
264 10F-1 -0.00305 -0.00191 0.00299 0.00333 -0.00289
|
|
265 10F+2 0.00432 -0.00255 0.00037 0.00559 -0.00659
|
|
266 10F-2 -0.00748 0.00442 -0.00559 -0.00683 0.00818
|
|
267 10F+3 0.00000 0.00000 -0.00646 0.00373 -0.00340
|
|
268 10F-3 -0.00437 0.01228 -0.00741 -0.01284 0.01355
|
|
269 8 H 1S 0.01708 -0.00175 0.01849 -0.03203 0.03244
|
|
270 2S 0.10129 0.18142 -0.01628 0.02820 -0.14314
|
|
271 3S 2.42426 -5.47029 2.54695 -4.41145 4.56123
|
|
272 4S 0.70975 -0.36963 1.01039 -1.75004 1.76433
|
|
273 5PX 0.00262 -0.03552 -0.00638 0.01266 -0.01085
|
|
274 5PY 0.00151 -0.02051 -0.00529 0.00638 -0.00393
|
|
275 5PZ 0.01366 -0.00024 0.00125 -0.00217 0.00390
|
|
276 6PX 0.00144 0.18706 0.05615 -0.12213 0.11885
|
|
277 6PY 0.00083 0.10800 0.05730 -0.05615 0.05149
|
|
278 6PZ -0.08338 0.01888 -0.01373 0.02377 -0.04556
|
|
279 7PX -0.82975 1.28615 -0.99632 2.08111 -1.95185
|
|
280 7PY -0.47906 0.74256 -0.93066 0.99632 -0.90636
|
|
281 7PZ 1.03232 -0.99195 0.25346 -0.43901 0.80324
|
|
282 8D 0 0.00257 -0.00221 0.00684 -0.01185 0.00223
|
|
283 8D+1 0.00770 -0.00837 0.00052 -0.00535 0.00742
|
|
284 8D-1 0.00445 -0.00483 0.00475 -0.00052 0.00489
|
|
285 8D+2 -0.00387 0.00686 0.00131 0.00828 -0.00847
|
|
286 8D-2 -0.00670 0.01188 -0.00828 0.00826 -0.01008
|
|
287 9D 0 -0.02567 0.07208 -0.05917 0.10248 -0.03676
|
|
288 9D+1 -0.07855 0.10743 -0.01502 0.05777 -0.07735
|
|
289 9D-1 -0.04535 0.06203 -0.04043 0.01502 -0.04746
|
|
290 9D+2 0.04158 -0.09851 -0.00713 -0.08608 0.08374
|
|
291 9D-2 0.07201 -0.17062 0.08608 -0.09226 0.10288
|
|
292 10F 0 -0.00387 0.00160 -0.00463 0.00802 -0.00820
|
|
293 10F+1 -0.00528 -0.00331 0.00333 -0.00683 0.00658
|
|
294 10F-1 -0.00305 -0.00191 0.00299 -0.00333 0.00289
|
|
295 10F+2 0.00432 -0.00255 0.00037 -0.00559 0.00659
|
|
296 10F-2 0.00748 -0.00442 0.00559 -0.00683 0.00818
|
|
297 10F+3 0.00000 0.00000 0.00646 0.00373 -0.00340
|
|
298 10F-3 -0.00437 0.01228 -0.00741 0.01284 -0.01355
|
|
96 97 98 99 100
|
|
(EG)--V (A1G)--V (A2U)--V (A1G)--V (EU)--V
|
|
Eigenvalues -- 1.49323 1.64079 1.70477 1.87317 1.89791
|
|
1 1 Si 1S 0.00000 -0.05155 0.05221 -0.01323 0.00000
|
|
2 2S 0.00000 -0.01417 0.04791 0.02980 0.00000
|
|
3 3S 0.00000 -0.56105 0.60263 -0.14102 0.00000
|
|
4 4S 0.00000 -4.50452 2.92098 -5.30804 0.00000
|
|
5 5S 0.00000 8.12384 -2.44783 15.58940 0.00000
|
|
6 6S 0.00000 1.14191 -5.24039 1.35286 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.28254 0.00000 0.00000 0.00000 0.14075
|
|
9 7PZ 0.00000 -0.29895 0.14743 -0.18355 0.00000
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264 10F-1 -0.00324 -0.00048 0.00315 -0.00575 -0.00193
|
|
265 10F+2 -0.00057 0.00078 0.00280 -0.00730 0.00574
|
|
266 10F-2 0.00659 -0.00135 -0.00485 0.01264 -0.00603
|
|
267 10F+3 0.00588 0.00000 0.00000 0.00000 0.00409
|
|
268 10F-3 0.00782 0.00297 -0.01005 0.02089 -0.00667
|
|
269 8 H 1S -0.01873 -0.00170 0.01066 -0.00207 -0.00055
|
|
270 2S 0.08264 -0.17129 -0.47697 0.91537 -0.60594
|
|
271 3S -2.63343 -2.89355 1.89417 -6.17735 2.80100
|
|
272 4S -1.01864 -0.29641 0.33018 -0.52523 0.58244
|
|
273 5PX 0.00393 -0.01044 -0.00475 -0.01794 0.00619
|
|
274 5PY 0.00632 -0.00603 -0.00274 -0.01036 0.01447
|
|
275 5PZ -0.00225 0.00653 0.00458 0.01237 0.00367
|
|
276 6PX -0.05149 0.05908 0.06030 0.06349 -0.01064
|
|
277 6PY -0.05939 0.03411 0.03482 0.03666 -0.08140
|
|
278 6PZ 0.02630 -0.03361 -0.04679 -0.05065 -0.03761
|
|
279 7PX 0.90636 0.91210 -0.70150 2.07641 -0.75149
|
|
280 7PY 0.90527 0.52660 -0.40501 1.19882 -0.38006
|
|
281 7PZ -0.46375 -0.29570 0.22425 -0.74352 0.46075
|
|
282 8D 0 -0.00128 0.00066 -0.00306 0.00424 0.00546
|
|
283 8D+1 -0.00489 -0.00709 -0.00048 -0.00420 0.00164
|
|
284 8D-1 -0.00177 -0.00409 -0.00028 -0.00242 -0.00812
|
|
285 8D+2 0.00030 0.00326 -0.00184 0.00482 0.00621
|
|
286 8D-2 0.00847 0.00564 -0.00319 0.00834 -0.00309
|
|
287 9D 0 0.02122 0.01760 0.00584 0.02164 -0.05039
|
|
288 9D+1 0.04746 0.07445 0.00872 0.08614 -0.03226
|
|
289 9D-1 0.02254 0.04298 0.00503 0.04973 0.04745
|
|
290 9D+2 -0.00619 -0.04682 0.02243 -0.08793 -0.02279
|
|
291 9D-2 -0.08374 -0.08109 0.03885 -0.15229 0.04639
|
|
292 10F 0 0.00473 0.00262 -0.00190 0.01002 -0.00476
|
|
293 10F+1 -0.00289 -0.00084 0.00546 -0.00996 -0.00129
|
|
294 10F-1 -0.00324 -0.00048 0.00315 -0.00575 -0.00193
|
|
295 10F+2 -0.00057 0.00078 0.00280 -0.00730 0.00574
|
|
296 10F-2 -0.00659 0.00135 0.00485 -0.01264 0.00603
|
|
297 10F+3 -0.00588 0.00000 0.00000 0.00000 -0.00409
|
|
298 10F-3 0.00782 0.00297 -0.01005 0.02089 -0.00667
|
|
101 102 103 104 105
|
|
(EU)--V (EG)--V (EG)--V (EU)--V (EU)--V
|
|
Eigenvalues -- 1.89791 1.90527 1.90527 1.95316 1.95316
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX -0.14075 -0.14473 0.00000 0.00000 -0.03642
|
|
8 7PY 0.00000 0.00000 0.14473 0.03642 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX -0.10088 -0.11270 0.00000 0.00000 -0.04179
|
|
11 8PY 0.00000 0.00000 0.11270 0.04179 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.53656 0.44617 0.00000 0.00000 0.04643
|
|
14 9PY 0.00000 0.00000 -0.44617 -0.04643 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 4.73295 5.90420 0.00000 0.00000 2.54189
|
|
17 10PY 0.00000 0.00000 -5.90420 -2.54189 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.60842 0.43829 0.00000 0.00000 0.41271
|
|
20 11PY 0.00000 0.00000 -0.43829 -0.41271 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 1.01381 0.05667 0.00000 0.00000 0.67296
|
|
24 12D-1 0.00000 0.00000 -0.05667 -0.67296 0.00000
|
|
25 12D+2 0.00000 0.00000 1.13965 1.40856 0.00000
|
|
26 12D-2 -1.84953 -1.13965 0.00000 0.00000 -1.40856
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.83797 1.21032 0.00000 0.00000 0.11876
|
|
29 13D-1 0.00000 0.00000 -1.21032 -0.11876 0.00000
|
|
30 13D+2 0.00000 0.00000 1.39792 0.33993 0.00000
|
|
31 13D-2 -1.11146 -1.39792 0.00000 0.00000 -0.33993
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.02437 -0.17371 0.00000 0.00000 0.14257
|
|
34 14D-1 0.00000 0.00000 0.17371 -0.14257 0.00000
|
|
35 14D+2 0.00000 0.00000 0.02029 0.14559 0.00000
|
|
36 14D-2 0.00628 -0.02029 0.00000 0.00000 -0.14559
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 -0.25762 0.13798 0.00000 0.00000 -0.49845
|
|
39 15F-1 0.00000 0.00000 -0.13798 0.49845 0.00000
|
|
40 15F+2 0.00000 0.00000 0.37447 0.23015 0.00000
|
|
41 15F-2 -0.26549 -0.37447 0.00000 0.00000 -0.23015
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 -0.24692 -0.08852 0.00000 0.00000 0.34251
|
|
46 16F-1 0.00000 0.00000 0.08852 -0.34251 0.00000
|
|
47 16F+2 0.00000 0.00000 0.27381 0.14271 0.00000
|
|
48 16F-2 -0.18303 -0.27381 0.00000 0.00000 -0.14271
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 -0.06137 -0.14577 0.00000 0.00000 -0.27616
|
|
53 17G-1 0.00000 0.00000 0.14577 0.27616 0.00000
|
|
54 17G+2 0.00000 0.00000 0.02672 -0.06028 0.00000
|
|
55 17G-2 0.03290 -0.02672 0.00000 0.00000 0.06028
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 -0.14814 0.03328 0.00000
|
|
59 17G-4 -0.17026 -0.14814 0.00000 0.00000 0.03328
|
|
60 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 7PX -0.14075 0.14473 0.00000 0.00000 -0.03642
|
|
67 7PY 0.00000 0.00000 -0.14473 0.03642 0.00000
|
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 8PX -0.10088 0.11270 0.00000 0.00000 -0.04179
|
|
70 8PY 0.00000 0.00000 -0.11270 0.04179 0.00000
|
|
71 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 9PX 0.53656 -0.44617 0.00000 0.00000 0.04643
|
|
73 9PY 0.00000 0.00000 0.44617 -0.04643 0.00000
|
|
74 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 10PX 4.73295 -5.90420 0.00000 0.00000 2.54189
|
|
76 10PY 0.00000 0.00000 5.90420 -2.54189 0.00000
|
|
77 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 11PX 0.60842 -0.43829 0.00000 0.00000 0.41271
|
|
79 11PY 0.00000 0.00000 0.43829 -0.41271 0.00000
|
|
80 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 12D+1 -1.01381 0.05667 0.00000 0.00000 -0.67296
|
|
83 12D-1 0.00000 0.00000 -0.05667 0.67296 0.00000
|
|
84 12D+2 0.00000 0.00000 1.13965 -1.40856 0.00000
|
|
85 12D-2 1.84953 -1.13965 0.00000 0.00000 1.40856
|
|
86 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 13D+1 -0.83797 1.21032 0.00000 0.00000 -0.11876
|
|
88 13D-1 0.00000 0.00000 -1.21032 0.11876 0.00000
|
|
89 13D+2 0.00000 0.00000 1.39792 -0.33993 0.00000
|
|
90 13D-2 1.11146 -1.39792 0.00000 0.00000 0.33993
|
|
91 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14D+1 -0.02437 -0.17371 0.00000 0.00000 -0.14257
|
|
93 14D-1 0.00000 0.00000 0.17371 0.14257 0.00000
|
|
94 14D+2 0.00000 0.00000 0.02029 -0.14559 0.00000
|
|
95 14D-2 -0.00628 -0.02029 0.00000 0.00000 0.14559
|
|
96 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 15F+1 -0.25762 -0.13798 0.00000 0.00000 -0.49845
|
|
98 15F-1 0.00000 0.00000 0.13798 0.49845 0.00000
|
|
99 15F+2 0.00000 0.00000 -0.37447 0.23015 0.00000
|
|
100 15F-2 -0.26549 0.37447 0.00000 0.00000 -0.23015
|
|
101 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 16F+1 -0.24692 0.08852 0.00000 0.00000 0.34251
|
|
105 16F-1 0.00000 0.00000 -0.08852 -0.34251 0.00000
|
|
106 16F+2 0.00000 0.00000 -0.27381 0.14271 0.00000
|
|
107 16F-2 -0.18303 0.27381 0.00000 0.00000 -0.14271
|
|
108 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 17G+1 0.06137 -0.14577 0.00000 0.00000 0.27616
|
|
112 17G-1 0.00000 0.00000 0.14577 -0.27616 0.00000
|
|
113 17G+2 0.00000 0.00000 0.02672 0.06028 0.00000
|
|
114 17G-2 -0.03290 -0.02672 0.00000 0.00000 -0.06028
|
|
115 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 17G+4 0.00000 0.00000 -0.14814 -0.03328 0.00000
|
|
118 17G-4 0.17026 -0.14814 0.00000 0.00000 -0.03328
|
|
119 3 H 1S 0.00000 0.00000 -0.00312 0.00268 0.00000
|
|
120 2S 0.00000 0.00000 -1.30362 -0.39313 0.00000
|
|
121 3S 0.00000 0.00000 6.08426 2.64479 0.00000
|
|
122 4S 0.00000 0.00000 0.66183 0.84333 0.00000
|
|
123 5PX -0.01090 -0.00685 0.00000 0.00000 0.00652
|
|
124 5PY 0.00000 0.00000 0.02722 -0.00913 0.00000
|
|
125 5PZ 0.00000 0.00000 0.00901 0.02633 0.00000
|
|
126 6PX 0.07526 0.03517 0.00000 0.00000 -0.03577
|
|
127 6PY 0.00000 0.00000 -0.10763 0.09083 0.00000
|
|
128 6PZ 0.00000 0.00000 -0.05399 -0.16528 0.00000
|
|
129 7PX -0.05381 -0.21114 0.00000 0.00000 0.19711
|
|
130 7PY 0.00000 0.00000 -2.03184 -0.71780 0.00000
|
|
131 7PZ 0.00000 0.00000 -0.92141 -0.33483 0.00000
|
|
132 8D 0 0.00000 0.00000 0.01264 -0.03620 0.00000
|
|
133 8D+1 -0.00907 -0.00638 0.00000 0.00000 -0.01397
|
|
134 8D-1 0.00000 0.00000 -0.00120 0.00164 0.00000
|
|
135 8D+2 0.00000 0.00000 -0.00303 0.01560 0.00000
|
|
136 8D-2 0.00800 0.00730 0.00000 0.00000 -0.00320
|
|
137 9D 0 0.00000 0.00000 -0.13461 0.26562 0.00000
|
|
138 9D+1 0.06608 0.04800 0.00000 0.00000 0.10605
|
|
139 9D-1 0.00000 0.00000 0.06503 0.02028 0.00000
|
|
140 9D+2 0.00000 0.00000 -0.06699 -0.11685 0.00000
|
|
141 9D-2 -0.04958 -0.03743 0.00000 0.00000 0.03526
|
|
142 10F 0 0.00000 0.00000 0.00844 0.00635 0.00000
|
|
143 10F+1 0.00118 0.00026 0.00000 0.00000 -0.00028
|
|
144 10F-1 0.00000 0.00000 0.00887 0.01108 0.00000
|
|
145 10F+2 0.00000 0.00000 0.01200 0.00372 0.00000
|
|
146 10F-2 -0.00226 -0.00207 0.00000 0.00000 0.00136
|
|
147 10F+3 0.00472 0.00544 0.00000 0.00000 0.00013
|
|
148 10F-3 0.00000 0.00000 0.01652 0.00324 0.00000
|
|
149 4 H 1S -0.00096 -0.00270 0.00156 -0.00134 0.00232
|
|
150 2S -1.04952 -1.12897 0.65181 0.19657 -0.34046
|
|
151 3S 4.85148 5.26913 -3.04213 -1.32240 2.29046
|
|
152 4S 1.00881 0.57317 -0.33092 -0.42167 0.73035
|
|
153 5PX -0.02162 -0.02213 0.00882 -0.00113 0.00848
|
|
154 5PY -0.00619 -0.00882 0.01194 -0.00717 0.00113
|
|
155 5PZ -0.00635 0.00780 -0.00450 -0.01317 0.02280
|
|
156 6PX 0.09368 0.08951 -0.03137 0.02384 -0.07707
|
|
157 6PY 0.01064 0.03137 -0.05328 0.04954 -0.02384
|
|
158 6PZ 0.06513 -0.04676 0.02699 0.08264 -0.14313
|
|
159 7PX 1.24782 1.47110 -0.97124 -0.22546 0.58763
|
|
160 7PY 0.75149 0.97124 -0.34961 -0.32728 0.22546
|
|
161 7PZ -0.79804 -0.79796 0.46070 0.16741 -0.28997
|
|
162 8D 0 0.00946 0.01094 -0.00632 0.01810 -0.03135
|
|
163 8D+1 -0.00623 -0.00069 -0.00328 -0.00534 -0.00473
|
|
164 8D-1 0.00164 0.00328 0.00448 0.01089 0.00534
|
|
165 8D+2 -0.00309 -0.00185 -0.00624 0.00630 -0.00537
|
|
166 8D-2 0.00264 0.00410 0.00185 0.00537 -0.01250
|
|
167 9D 0 -0.08727 -0.11657 0.06730 -0.13281 0.23004
|
|
168 9D+1 0.01021 -0.03677 0.04894 0.05470 0.01130
|
|
169 9D-1 -0.03226 -0.04894 -0.01975 -0.07447 -0.05470
|
|
170 9D+2 0.04639 0.04521 0.01133 -0.05566 0.03533
|
|
171 9D-2 0.03078 0.04088 -0.04521 -0.03533 0.09645
|
|
172 10F 0 0.00824 0.00731 -0.00422 -0.00318 0.00550
|
|
173 10F+1 0.00342 -0.00659 0.00395 0.00468 -0.00838
|
|
174 10F-1 0.00129 -0.00395 0.00202 0.00298 -0.00468
|
|
175 10F+2 -0.00603 -0.00430 0.00455 -0.00009 -0.00220
|
|
176 10F-2 -0.01271 -0.00952 0.00430 0.00220 -0.00245
|
|
177 10F+3 -0.00236 -0.00272 -0.00471 -0.00011 -0.00007
|
|
178 10F-3 0.01156 0.01431 -0.00826 -0.00162 0.00280
|
|
179 5 H 1S 0.00096 0.00270 0.00156 -0.00134 -0.00232
|
|
180 2S 1.04952 1.12897 0.65181 0.19657 0.34046
|
|
181 3S -4.85148 -5.26913 -3.04213 -1.32240 -2.29046
|
|
182 4S -1.00881 -0.57317 -0.33092 -0.42167 -0.73035
|
|
183 5PX -0.02162 -0.02213 -0.00882 0.00113 0.00848
|
|
184 5PY 0.00619 0.00882 0.01194 -0.00717 -0.00113
|
|
185 5PZ 0.00635 -0.00780 -0.00450 -0.01317 -0.02280
|
|
186 6PX 0.09368 0.08951 0.03137 -0.02384 -0.07707
|
|
187 6PY -0.01064 -0.03137 -0.05328 0.04954 0.02384
|
|
188 6PZ -0.06513 0.04676 0.02699 0.08264 0.14313
|
|
189 7PX 1.24782 1.47110 0.97124 0.22546 0.58763
|
|
190 7PY -0.75149 -0.97124 -0.34961 -0.32728 -0.22546
|
|
191 7PZ 0.79804 0.79796 0.46070 0.16741 0.28997
|
|
192 8D 0 -0.00946 -0.01094 -0.00632 0.01810 0.03135
|
|
193 8D+1 -0.00623 -0.00069 0.00328 0.00534 -0.00473
|
|
194 8D-1 -0.00164 -0.00328 0.00448 0.01089 -0.00534
|
|
195 8D+2 0.00309 0.00185 -0.00624 0.00630 0.00537
|
|
196 8D-2 0.00264 0.00410 -0.00185 -0.00537 -0.01250
|
|
197 9D 0 0.08727 0.11657 0.06730 -0.13281 -0.23004
|
|
198 9D+1 0.01021 -0.03677 -0.04894 -0.05470 0.01130
|
|
199 9D-1 0.03226 0.04894 -0.01975 -0.07447 0.05470
|
|
200 9D+2 -0.04639 -0.04521 0.01133 -0.05566 -0.03533
|
|
201 9D-2 0.03078 0.04088 0.04521 0.03533 0.09645
|
|
202 10F 0 -0.00824 -0.00731 -0.00422 -0.00318 -0.00550
|
|
203 10F+1 0.00342 -0.00659 -0.00395 -0.00468 -0.00838
|
|
204 10F-1 -0.00129 0.00395 0.00202 0.00298 0.00468
|
|
205 10F+2 0.00603 0.00430 0.00455 -0.00009 0.00220
|
|
206 10F-2 -0.01271 -0.00952 -0.00430 -0.00220 -0.00245
|
|
207 10F+3 -0.00236 -0.00272 0.00471 0.00011 -0.00007
|
|
208 10F-3 -0.01156 -0.01431 -0.00826 -0.00162 -0.00280
|
|
209 6 H 1S 0.00000 0.00000 -0.00312 -0.00268 0.00000
|
|
210 2S 0.00000 0.00000 -1.30362 0.39313 0.00000
|
|
211 3S 0.00000 0.00000 6.08426 -2.64479 0.00000
|
|
212 4S 0.00000 0.00000 0.66183 -0.84333 0.00000
|
|
213 5PX -0.01090 0.00685 0.00000 0.00000 0.00652
|
|
214 5PY 0.00000 0.00000 -0.02722 -0.00913 0.00000
|
|
215 5PZ 0.00000 0.00000 -0.00901 0.02633 0.00000
|
|
216 6PX 0.07526 -0.03517 0.00000 0.00000 -0.03577
|
|
217 6PY 0.00000 0.00000 0.10763 0.09083 0.00000
|
|
218 6PZ 0.00000 0.00000 0.05399 -0.16528 0.00000
|
|
219 7PX -0.05381 0.21114 0.00000 0.00000 0.19711
|
|
220 7PY 0.00000 0.00000 2.03184 -0.71780 0.00000
|
|
221 7PZ 0.00000 0.00000 0.92141 -0.33483 0.00000
|
|
222 8D 0 0.00000 0.00000 0.01264 0.03620 0.00000
|
|
223 8D+1 0.00907 -0.00638 0.00000 0.00000 0.01397
|
|
224 8D-1 0.00000 0.00000 -0.00120 -0.00164 0.00000
|
|
225 8D+2 0.00000 0.00000 -0.00303 -0.01560 0.00000
|
|
226 8D-2 -0.00800 0.00730 0.00000 0.00000 0.00320
|
|
227 9D 0 0.00000 0.00000 -0.13461 -0.26562 0.00000
|
|
228 9D+1 -0.06608 0.04800 0.00000 0.00000 -0.10605
|
|
229 9D-1 0.00000 0.00000 0.06503 -0.02028 0.00000
|
|
230 9D+2 0.00000 0.00000 -0.06699 0.11685 0.00000
|
|
231 9D-2 0.04958 -0.03743 0.00000 0.00000 -0.03526
|
|
232 10F 0 0.00000 0.00000 -0.00844 0.00635 0.00000
|
|
233 10F+1 0.00118 -0.00026 0.00000 0.00000 -0.00028
|
|
234 10F-1 0.00000 0.00000 -0.00887 0.01108 0.00000
|
|
235 10F+2 0.00000 0.00000 -0.01200 0.00372 0.00000
|
|
236 10F-2 -0.00226 0.00207 0.00000 0.00000 0.00136
|
|
237 10F+3 0.00472 -0.00544 0.00000 0.00000 0.00013
|
|
238 10F-3 0.00000 0.00000 -0.01652 0.00324 0.00000
|
|
239 7 H 1S -0.00096 0.00270 0.00156 0.00134 0.00232
|
|
240 2S -1.04952 1.12897 0.65181 -0.19657 -0.34046
|
|
241 3S 4.85148 -5.26913 -3.04213 1.32240 2.29046
|
|
242 4S 1.00881 -0.57317 -0.33092 0.42167 0.73035
|
|
243 5PX -0.02162 0.02213 0.00882 0.00113 0.00848
|
|
244 5PY 0.00619 -0.00882 -0.01194 -0.00717 -0.00113
|
|
245 5PZ 0.00635 0.00780 0.00450 -0.01317 -0.02280
|
|
246 6PX 0.09368 -0.08951 -0.03137 -0.02384 -0.07707
|
|
247 6PY -0.01064 0.03137 0.05328 0.04954 0.02384
|
|
248 6PZ -0.06513 -0.04676 -0.02699 0.08264 0.14313
|
|
249 7PX 1.24782 -1.47110 -0.97124 0.22546 0.58763
|
|
250 7PY -0.75149 0.97124 0.34961 -0.32728 -0.22546
|
|
251 7PZ 0.79804 -0.79796 -0.46070 0.16741 0.28997
|
|
252 8D 0 0.00946 -0.01094 -0.00632 -0.01810 -0.03135
|
|
253 8D+1 0.00623 -0.00069 0.00328 -0.00534 0.00473
|
|
254 8D-1 0.00164 -0.00328 0.00448 -0.01089 0.00534
|
|
255 8D+2 -0.00309 0.00185 -0.00624 -0.00630 -0.00537
|
|
256 8D-2 -0.00264 0.00410 -0.00185 0.00537 0.01250
|
|
257 9D 0 -0.08727 0.11657 0.06730 0.13281 0.23004
|
|
258 9D+1 -0.01021 -0.03677 -0.04894 0.05470 -0.01130
|
|
259 9D-1 -0.03226 0.04894 -0.01975 0.07447 -0.05470
|
|
260 9D+2 0.04639 -0.04521 0.01133 0.05566 0.03533
|
|
261 9D-2 -0.03078 0.04088 0.04521 -0.03533 -0.09645
|
|
262 10F 0 -0.00824 0.00731 0.00422 -0.00318 -0.00550
|
|
263 10F+1 0.00342 0.00659 0.00395 -0.00468 -0.00838
|
|
264 10F-1 -0.00129 -0.00395 -0.00202 0.00298 0.00468
|
|
265 10F+2 0.00603 -0.00430 -0.00455 -0.00009 0.00220
|
|
266 10F-2 -0.01271 0.00952 0.00430 -0.00220 -0.00245
|
|
267 10F+3 -0.00236 0.00272 -0.00471 0.00011 -0.00007
|
|
268 10F-3 -0.01156 0.01431 0.00826 -0.00162 -0.00280
|
|
269 8 H 1S 0.00096 -0.00270 0.00156 0.00134 -0.00232
|
|
270 2S 1.04952 -1.12897 0.65181 -0.19657 0.34046
|
|
271 3S -4.85148 5.26913 -3.04213 1.32240 -2.29046
|
|
272 4S -1.00881 0.57317 -0.33092 0.42167 -0.73035
|
|
273 5PX -0.02162 0.02213 -0.00882 -0.00113 0.00848
|
|
274 5PY -0.00619 0.00882 -0.01194 -0.00717 0.00113
|
|
275 5PZ -0.00635 -0.00780 0.00450 -0.01317 0.02280
|
|
276 6PX 0.09368 -0.08951 0.03137 0.02384 -0.07707
|
|
277 6PY 0.01064 -0.03137 0.05328 0.04954 -0.02384
|
|
278 6PZ 0.06513 0.04676 -0.02699 0.08264 -0.14313
|
|
279 7PX 1.24782 -1.47110 0.97124 -0.22546 0.58763
|
|
280 7PY 0.75149 -0.97124 0.34961 -0.32728 0.22546
|
|
281 7PZ -0.79804 0.79796 -0.46070 0.16741 -0.28997
|
|
282 8D 0 -0.00946 0.01094 -0.00632 -0.01810 0.03135
|
|
283 8D+1 0.00623 -0.00069 -0.00328 0.00534 0.00473
|
|
284 8D-1 -0.00164 0.00328 0.00448 -0.01089 -0.00534
|
|
285 8D+2 0.00309 -0.00185 -0.00624 -0.00630 0.00537
|
|
286 8D-2 -0.00264 0.00410 0.00185 -0.00537 0.01250
|
|
287 9D 0 0.08727 -0.11657 0.06730 0.13281 -0.23004
|
|
288 9D+1 -0.01021 -0.03677 0.04894 -0.05470 -0.01130
|
|
289 9D-1 0.03226 -0.04894 -0.01975 0.07447 0.05470
|
|
290 9D+2 -0.04639 0.04521 0.01133 0.05566 -0.03533
|
|
291 9D-2 -0.03078 0.04088 -0.04521 0.03533 -0.09645
|
|
292 10F 0 0.00824 -0.00731 0.00422 -0.00318 0.00550
|
|
293 10F+1 0.00342 0.00659 -0.00395 0.00468 -0.00838
|
|
294 10F-1 0.00129 0.00395 -0.00202 0.00298 -0.00468
|
|
295 10F+2 -0.00603 0.00430 -0.00455 -0.00009 -0.00220
|
|
296 10F-2 -0.01271 0.00952 -0.00430 0.00220 -0.00245
|
|
297 10F+3 -0.00236 0.00272 0.00471 -0.00011 -0.00007
|
|
298 10F-3 0.01156 -0.01431 0.00826 -0.00162 0.00280
|
|
106 107 108 109 110
|
|
(A1U)--V (A2G)--V (EG)--V (EG)--V (A2U)--V
|
|
Eigenvalues -- 1.95951 2.02014 2.02634 2.02634 2.11893
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.03797
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.02001
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.43402
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -7.77765
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 19.81777
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 1.43570
|
|
7 7PX 0.00000 0.00000 0.00000 0.00381 0.00000
|
|
8 7PY 0.00000 0.00000 0.00381 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.17730
|
|
10 8PX 0.00000 0.00000 0.00000 -0.00033 0.00000
|
|
11 8PY 0.00000 0.00000 -0.00033 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.09387
|
|
13 9PX 0.00000 0.00000 0.00000 -0.00061 0.00000
|
|
14 9PY 0.00000 0.00000 -0.00061 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 1.08368
|
|
16 10PX 0.00000 0.00000 0.00000 -0.21524 0.00000
|
|
17 10PY 0.00000 0.00000 -0.21524 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.76284
|
|
19 11PX 0.00000 0.00000 0.00000 -0.33385 0.00000
|
|
20 11PY 0.00000 0.00000 -0.33385 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.42640
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.08000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.87820 0.00000
|
|
24 12D-1 0.00000 0.00000 0.87820 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.14913 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.14913 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 -0.83428
|
|
28 13D+1 0.00000 0.00000 0.00000 -0.28175 0.00000
|
|
29 13D-1 0.00000 0.00000 -0.28175 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 -0.13390 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 -0.13390 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.14558
|
|
33 14D+1 0.00000 0.00000 0.00000 0.35635 0.00000
|
|
34 14D-1 0.00000 0.00000 0.35635 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.16656 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.16656 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 -1.73391
|
|
38 15F+1 0.00000 0.00000 0.00000 -0.05947 0.00000
|
|
39 15F-1 0.00000 0.00000 -0.05947 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 -0.12522 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 -0.12522 0.00000
|
|
42 15F+3 -0.32154 -0.39536 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 -1.28387
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 -0.00742
|
|
45 16F+1 0.00000 0.00000 0.00000 -0.09283 0.00000
|
|
46 16F-1 0.00000 0.00000 -0.09283 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.14678 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.14678 0.00000
|
|
49 16F+3 0.46963 0.42050 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 -0.66085
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.18349
|
|
52 17G+1 0.00000 0.00000 0.00000 0.06424 0.00000
|
|
53 17G-1 0.00000 0.00000 0.06424 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 -0.26107 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 -0.26107 0.00000
|
|
56 17G+3 0.02437 0.09707 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 -0.22287
|
|
58 17G+4 0.00000 0.00000 0.19632 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 -0.19632 0.00000
|
|
60 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.03797
|
|
61 2S 0.00000 0.00000 0.00000 0.00000 -0.02001
|
|
62 3S 0.00000 0.00000 0.00000 0.00000 0.43402
|
|
63 4S 0.00000 0.00000 0.00000 0.00000 7.77765
|
|
64 5S 0.00000 0.00000 0.00000 0.00000 -19.81777
|
|
65 6S 0.00000 0.00000 0.00000 0.00000 -1.43570
|
|
66 7PX 0.00000 0.00000 0.00000 -0.00381 0.00000
|
|
67 7PY 0.00000 0.00000 -0.00381 0.00000 0.00000
|
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 -0.17730
|
|
69 8PX 0.00000 0.00000 0.00000 0.00033 0.00000
|
|
70 8PY 0.00000 0.00000 0.00033 0.00000 0.00000
|
|
71 8PZ 0.00000 0.00000 0.00000 0.00000 -0.09387
|
|
72 9PX 0.00000 0.00000 0.00000 0.00061 0.00000
|
|
73 9PY 0.00000 0.00000 0.00061 0.00000 0.00000
|
|
74 9PZ 0.00000 0.00000 0.00000 0.00000 1.08368
|
|
75 10PX 0.00000 0.00000 0.00000 0.21524 0.00000
|
|
76 10PY 0.00000 0.00000 0.21524 0.00000 0.00000
|
|
77 10PZ 0.00000 0.00000 0.00000 0.00000 0.76284
|
|
78 11PX 0.00000 0.00000 0.00000 0.33385 0.00000
|
|
79 11PY 0.00000 0.00000 0.33385 0.00000 0.00000
|
|
80 11PZ 0.00000 0.00000 0.00000 0.00000 -0.42640
|
|
81 12D 0 0.00000 0.00000 0.00000 0.00000 -0.08000
|
|
82 12D+1 0.00000 0.00000 0.00000 0.87820 0.00000
|
|
83 12D-1 0.00000 0.00000 0.87820 0.00000 0.00000
|
|
84 12D+2 0.00000 0.00000 0.14913 0.00000 0.00000
|
|
85 12D-2 0.00000 0.00000 0.00000 0.14913 0.00000
|
|
86 13D 0 0.00000 0.00000 0.00000 0.00000 0.83428
|
|
87 13D+1 0.00000 0.00000 0.00000 -0.28175 0.00000
|
|
88 13D-1 0.00000 0.00000 -0.28175 0.00000 0.00000
|
|
89 13D+2 0.00000 0.00000 -0.13390 0.00000 0.00000
|
|
90 13D-2 0.00000 0.00000 0.00000 -0.13390 0.00000
|
|
91 14D 0 0.00000 0.00000 0.00000 0.00000 -0.14558
|
|
92 14D+1 0.00000 0.00000 0.00000 0.35635 0.00000
|
|
93 14D-1 0.00000 0.00000 0.35635 0.00000 0.00000
|
|
94 14D+2 0.00000 0.00000 0.16656 0.00000 0.00000
|
|
95 14D-2 0.00000 0.00000 0.00000 0.16656 0.00000
|
|
96 15F 0 0.00000 0.00000 0.00000 0.00000 -1.73391
|
|
97 15F+1 0.00000 0.00000 0.00000 0.05947 0.00000
|
|
98 15F-1 0.00000 0.00000 0.05947 0.00000 0.00000
|
|
99 15F+2 0.00000 0.00000 0.12522 0.00000 0.00000
|
|
100 15F-2 0.00000 0.00000 0.00000 0.12522 0.00000
|
|
101 15F+3 -0.32154 0.39536 0.00000 0.00000 0.00000
|
|
102 15F-3 0.00000 0.00000 0.00000 0.00000 -1.28387
|
|
103 16F 0 0.00000 0.00000 0.00000 0.00000 -0.00742
|
|
104 16F+1 0.00000 0.00000 0.00000 0.09283 0.00000
|
|
105 16F-1 0.00000 0.00000 0.09283 0.00000 0.00000
|
|
106 16F+2 0.00000 0.00000 -0.14678 0.00000 0.00000
|
|
107 16F-2 0.00000 0.00000 0.00000 -0.14678 0.00000
|
|
108 16F+3 0.46963 -0.42050 0.00000 0.00000 0.00000
|
|
109 16F-3 0.00000 0.00000 0.00000 0.00000 -0.66085
|
|
110 17G 0 0.00000 0.00000 0.00000 0.00000 -0.18349
|
|
111 17G+1 0.00000 0.00000 0.00000 0.06424 0.00000
|
|
112 17G-1 0.00000 0.00000 0.06424 0.00000 0.00000
|
|
113 17G+2 0.00000 0.00000 -0.26107 0.00000 0.00000
|
|
114 17G-2 0.00000 0.00000 0.00000 -0.26107 0.00000
|
|
115 17G+3 -0.02437 0.09707 0.00000 0.00000 0.00000
|
|
116 17G-3 0.00000 0.00000 0.00000 0.00000 0.22287
|
|
117 17G+4 0.00000 0.00000 0.19632 0.00000 0.00000
|
|
118 17G-4 0.00000 0.00000 0.00000 -0.19632 0.00000
|
|
119 3 H 1S 0.00000 0.00000 0.00130 0.00000 -0.00203
|
|
120 2S 0.00000 0.00000 -0.02143 0.00000 0.80011
|
|
121 3S 0.00000 0.00000 -0.10719 0.00000 -6.25138
|
|
122 4S 0.00000 0.00000 0.08301 0.00000 -0.14353
|
|
123 5PX 0.04525 0.04301 0.00000 -0.01227 0.00000
|
|
124 5PY 0.00000 0.00000 -0.00356 0.00000 -0.02412
|
|
125 5PZ 0.00000 0.00000 0.01283 0.00000 0.01015
|
|
126 6PX -0.30481 -0.29914 0.00000 0.08819 0.00000
|
|
127 6PY 0.00000 0.00000 0.02919 0.00000 0.10619
|
|
128 6PZ 0.00000 0.00000 -0.09237 0.00000 -0.10745
|
|
129 7PX 0.12337 0.08926 0.00000 -0.18991 0.00000
|
|
130 7PY 0.00000 0.00000 0.00737 0.00000 2.38852
|
|
131 7PZ 0.00000 0.00000 -0.18908 0.00000 1.01466
|
|
132 8D 0 0.00000 0.00000 -0.02557 0.00000 -0.00543
|
|
133 8D+1 -0.00115 0.01503 0.00000 0.03366 0.00000
|
|
134 8D-1 0.00000 0.00000 0.01096 0.00000 0.00542
|
|
135 8D+2 0.00000 0.00000 0.02072 0.00000 -0.00672
|
|
136 8D-2 -0.02151 -0.02369 0.00000 -0.00247 0.00000
|
|
137 9D 0 0.00000 0.00000 0.18720 0.00000 0.08600
|
|
138 9D+1 0.02236 -0.09945 0.00000 -0.24686 0.00000
|
|
139 9D-1 0.00000 0.00000 -0.06998 0.00000 -0.12633
|
|
140 9D+2 0.00000 0.00000 -0.15333 0.00000 0.14582
|
|
141 9D-2 0.17853 0.19160 0.00000 0.01582 0.00000
|
|
142 10F 0 0.00000 0.00000 0.00443 0.00000 -0.01986
|
|
143 10F+1 -0.00174 -0.00225 0.00000 -0.00394 0.00000
|
|
144 10F-1 0.00000 0.00000 0.00567 0.00000 0.00122
|
|
145 10F+2 0.00000 0.00000 0.00088 0.00000 -0.02325
|
|
146 10F-2 0.00513 0.00507 0.00000 -0.01112 0.00000
|
|
147 10F+3 -0.01118 -0.01225 0.00000 0.00231 0.00000
|
|
148 10F-3 0.00000 0.00000 -0.00363 0.00000 -0.01293
|
|
149 4 H 1S 0.00000 0.00000 -0.00065 -0.00112 -0.00203
|
|
150 2S 0.00000 0.00000 0.01071 0.01855 0.80011
|
|
151 3S 0.00000 0.00000 0.05359 0.09283 -6.25138
|
|
152 4S 0.00000 0.00000 -0.04151 -0.07189 -0.14353
|
|
153 5PX -0.02263 -0.02151 0.00377 -0.00574 0.02089
|
|
154 5PY 0.03919 0.03725 -0.01009 0.00377 0.01206
|
|
155 5PZ 0.00000 0.00000 -0.00641 -0.01111 0.01015
|
|
156 6PX 0.15241 0.14957 -0.02555 0.04394 -0.09196
|
|
157 6PY -0.26397 -0.25907 0.07344 -0.02555 -0.05309
|
|
158 6PZ 0.00000 0.00000 0.04619 0.08000 -0.10745
|
|
159 7PX -0.06168 -0.04463 0.08543 -0.04195 -2.06852
|
|
160 7PY 0.10684 0.07730 -0.14059 0.08543 -1.19426
|
|
161 7PZ 0.00000 0.00000 0.09454 0.16375 1.01466
|
|
162 8D 0 0.00000 0.00000 0.01279 0.02215 -0.00543
|
|
163 8D+1 0.00057 -0.00751 -0.00983 0.01663 -0.00469
|
|
164 8D-1 -0.00100 0.01301 0.02799 -0.00983 -0.00271
|
|
165 8D+2 -0.01863 -0.02052 0.00333 0.01004 0.00336
|
|
166 8D-2 0.01076 0.01185 0.01004 0.01492 0.00582
|
|
167 9D 0 0.00000 0.00000 -0.09360 -0.16212 0.08600
|
|
168 9D+1 -0.01118 0.04972 0.07659 -0.11420 0.10940
|
|
169 9D-1 0.01936 -0.08612 -0.20264 0.07659 0.06316
|
|
170 9D+2 0.15461 0.16593 -0.02647 -0.07324 -0.07291
|
|
171 9D-2 -0.08927 -0.09580 -0.07324 -0.11104 -0.12628
|
|
172 10F 0 0.00000 0.00000 -0.00222 -0.00384 -0.01986
|
|
173 10F+1 0.00087 0.00113 0.00416 0.00327 -0.00106
|
|
174 10F-1 -0.00151 -0.00195 -0.00154 0.00416 -0.00061
|
|
175 10F+2 0.00444 0.00439 -0.00812 0.00519 0.01163
|
|
176 10F-2 -0.00257 -0.00254 0.00519 -0.00212 0.02014
|
|
177 10F+3 -0.01118 -0.01225 0.00200 -0.00115 0.00000
|
|
178 10F-3 0.00000 0.00000 0.00182 0.00314 -0.01293
|
|
179 5 H 1S 0.00000 0.00000 -0.00065 0.00112 -0.00203
|
|
180 2S 0.00000 0.00000 0.01071 -0.01855 0.80011
|
|
181 3S 0.00000 0.00000 0.05359 -0.09283 -6.25138
|
|
182 4S 0.00000 0.00000 -0.04151 0.07189 -0.14353
|
|
183 5PX -0.02263 -0.02151 -0.00377 -0.00574 -0.02089
|
|
184 5PY -0.03919 -0.03725 -0.01009 -0.00377 0.01206
|
|
185 5PZ 0.00000 0.00000 -0.00641 0.01111 0.01015
|
|
186 6PX 0.15241 0.14957 0.02555 0.04394 0.09196
|
|
187 6PY 0.26397 0.25907 0.07344 0.02555 -0.05309
|
|
188 6PZ 0.00000 0.00000 0.04619 -0.08000 -0.10745
|
|
189 7PX -0.06168 -0.04463 -0.08543 -0.04195 2.06852
|
|
190 7PY -0.10684 -0.07730 -0.14059 -0.08543 -1.19426
|
|
191 7PZ 0.00000 0.00000 0.09454 -0.16375 1.01466
|
|
192 8D 0 0.00000 0.00000 0.01279 -0.02215 -0.00543
|
|
193 8D+1 0.00057 -0.00751 0.00983 0.01663 0.00469
|
|
194 8D-1 0.00100 -0.01301 0.02799 0.00983 -0.00271
|
|
195 8D+2 0.01863 0.02052 0.00333 -0.01004 0.00336
|
|
196 8D-2 0.01076 0.01185 -0.01004 0.01492 -0.00582
|
|
197 9D 0 0.00000 0.00000 -0.09360 0.16212 0.08600
|
|
198 9D+1 -0.01118 0.04972 -0.07659 -0.11420 -0.10940
|
|
199 9D-1 -0.01936 0.08612 -0.20264 -0.07659 0.06316
|
|
200 9D+2 -0.15461 -0.16593 -0.02647 0.07324 -0.07291
|
|
201 9D-2 -0.08927 -0.09580 0.07324 -0.11104 0.12628
|
|
202 10F 0 0.00000 0.00000 -0.00222 0.00384 -0.01986
|
|
203 10F+1 0.00087 0.00113 -0.00416 0.00327 0.00106
|
|
204 10F-1 0.00151 0.00195 -0.00154 -0.00416 -0.00061
|
|
205 10F+2 -0.00444 -0.00439 -0.00812 -0.00519 0.01163
|
|
206 10F-2 -0.00257 -0.00254 -0.00519 -0.00212 -0.02014
|
|
207 10F+3 -0.01118 -0.01225 -0.00200 -0.00115 0.00000
|
|
208 10F-3 0.00000 0.00000 0.00182 -0.00314 -0.01293
|
|
209 6 H 1S 0.00000 0.00000 0.00130 0.00000 0.00203
|
|
210 2S 0.00000 0.00000 -0.02143 0.00000 -0.80011
|
|
211 3S 0.00000 0.00000 -0.10719 0.00000 6.25138
|
|
212 4S 0.00000 0.00000 0.08301 0.00000 0.14353
|
|
213 5PX 0.04525 -0.04301 0.00000 0.01227 0.00000
|
|
214 5PY 0.00000 0.00000 0.00356 0.00000 -0.02412
|
|
215 5PZ 0.00000 0.00000 -0.01283 0.00000 0.01015
|
|
216 6PX -0.30481 0.29914 0.00000 -0.08819 0.00000
|
|
217 6PY 0.00000 0.00000 -0.02919 0.00000 0.10619
|
|
218 6PZ 0.00000 0.00000 0.09237 0.00000 -0.10745
|
|
219 7PX 0.12337 -0.08926 0.00000 0.18991 0.00000
|
|
220 7PY 0.00000 0.00000 -0.00737 0.00000 2.38852
|
|
221 7PZ 0.00000 0.00000 0.18908 0.00000 1.01466
|
|
222 8D 0 0.00000 0.00000 -0.02557 0.00000 0.00543
|
|
223 8D+1 0.00115 0.01503 0.00000 0.03366 0.00000
|
|
224 8D-1 0.00000 0.00000 0.01096 0.00000 -0.00542
|
|
225 8D+2 0.00000 0.00000 0.02072 0.00000 0.00672
|
|
226 8D-2 0.02151 -0.02369 0.00000 -0.00247 0.00000
|
|
227 9D 0 0.00000 0.00000 0.18720 0.00000 -0.08600
|
|
228 9D+1 -0.02236 -0.09945 0.00000 -0.24686 0.00000
|
|
229 9D-1 0.00000 0.00000 -0.06998 0.00000 0.12633
|
|
230 9D+2 0.00000 0.00000 -0.15333 0.00000 -0.14582
|
|
231 9D-2 -0.17853 0.19160 0.00000 0.01582 0.00000
|
|
232 10F 0 0.00000 0.00000 -0.00443 0.00000 -0.01986
|
|
233 10F+1 -0.00174 0.00225 0.00000 0.00394 0.00000
|
|
234 10F-1 0.00000 0.00000 -0.00567 0.00000 0.00122
|
|
235 10F+2 0.00000 0.00000 -0.00088 0.00000 -0.02325
|
|
236 10F-2 0.00513 -0.00507 0.00000 0.01112 0.00000
|
|
237 10F+3 -0.01118 0.01225 0.00000 -0.00231 0.00000
|
|
238 10F-3 0.00000 0.00000 0.00363 0.00000 -0.01293
|
|
239 7 H 1S 0.00000 0.00000 -0.00065 0.00112 0.00203
|
|
240 2S 0.00000 0.00000 0.01071 -0.01855 -0.80011
|
|
241 3S 0.00000 0.00000 0.05359 -0.09283 6.25138
|
|
242 4S 0.00000 0.00000 -0.04151 0.07189 0.14353
|
|
243 5PX -0.02263 0.02151 0.00377 0.00574 -0.02089
|
|
244 5PY -0.03919 0.03725 0.01009 0.00377 0.01206
|
|
245 5PZ 0.00000 0.00000 0.00641 -0.01111 0.01015
|
|
246 6PX 0.15241 -0.14957 -0.02555 -0.04394 0.09196
|
|
247 6PY 0.26397 -0.25907 -0.07344 -0.02555 -0.05309
|
|
248 6PZ 0.00000 0.00000 -0.04619 0.08000 -0.10745
|
|
249 7PX -0.06168 0.04463 0.08543 0.04195 2.06852
|
|
250 7PY -0.10684 0.07730 0.14059 0.08543 -1.19426
|
|
251 7PZ 0.00000 0.00000 -0.09454 0.16375 1.01466
|
|
252 8D 0 0.00000 0.00000 0.01279 -0.02215 0.00543
|
|
253 8D+1 -0.00057 -0.00751 0.00983 0.01663 -0.00469
|
|
254 8D-1 -0.00100 -0.01301 0.02799 0.00983 0.00271
|
|
255 8D+2 -0.01863 0.02052 0.00333 -0.01004 -0.00336
|
|
256 8D-2 -0.01076 0.01185 -0.01004 0.01492 0.00582
|
|
257 9D 0 0.00000 0.00000 -0.09360 0.16212 -0.08600
|
|
258 9D+1 0.01118 0.04972 -0.07659 -0.11420 0.10940
|
|
259 9D-1 0.01936 0.08612 -0.20264 -0.07659 -0.06316
|
|
260 9D+2 0.15461 -0.16593 -0.02647 0.07324 0.07291
|
|
261 9D-2 0.08927 -0.09580 0.07324 -0.11104 -0.12628
|
|
262 10F 0 0.00000 0.00000 0.00222 -0.00384 -0.01986
|
|
263 10F+1 0.00087 -0.00113 0.00416 -0.00327 0.00106
|
|
264 10F-1 0.00151 -0.00195 0.00154 0.00416 -0.00061
|
|
265 10F+2 -0.00444 0.00439 0.00812 0.00519 0.01163
|
|
266 10F-2 -0.00257 0.00254 0.00519 0.00212 -0.02014
|
|
267 10F+3 -0.01118 0.01225 0.00200 0.00115 0.00000
|
|
268 10F-3 0.00000 0.00000 -0.00182 0.00314 -0.01293
|
|
269 8 H 1S 0.00000 0.00000 -0.00065 -0.00112 0.00203
|
|
270 2S 0.00000 0.00000 0.01071 0.01855 -0.80011
|
|
271 3S 0.00000 0.00000 0.05359 0.09283 6.25138
|
|
272 4S 0.00000 0.00000 -0.04151 -0.07189 0.14353
|
|
273 5PX -0.02263 0.02151 -0.00377 0.00574 0.02089
|
|
274 5PY 0.03919 -0.03725 0.01009 -0.00377 0.01206
|
|
275 5PZ 0.00000 0.00000 0.00641 0.01111 0.01015
|
|
276 6PX 0.15241 -0.14957 0.02555 -0.04394 -0.09196
|
|
277 6PY -0.26397 0.25907 -0.07344 0.02555 -0.05309
|
|
278 6PZ 0.00000 0.00000 -0.04619 -0.08000 -0.10745
|
|
279 7PX -0.06168 0.04463 -0.08543 0.04195 -2.06852
|
|
280 7PY 0.10684 -0.07730 0.14059 -0.08543 -1.19426
|
|
281 7PZ 0.00000 0.00000 -0.09454 -0.16375 1.01466
|
|
282 8D 0 0.00000 0.00000 0.01279 0.02215 0.00543
|
|
283 8D+1 -0.00057 -0.00751 -0.00983 0.01663 0.00469
|
|
284 8D-1 0.00100 0.01301 0.02799 -0.00983 0.00271
|
|
285 8D+2 0.01863 -0.02052 0.00333 0.01004 -0.00336
|
|
286 8D-2 -0.01076 0.01185 0.01004 0.01492 -0.00582
|
|
287 9D 0 0.00000 0.00000 -0.09360 -0.16212 -0.08600
|
|
288 9D+1 0.01118 0.04972 0.07659 -0.11420 -0.10940
|
|
289 9D-1 -0.01936 -0.08612 -0.20264 0.07659 -0.06316
|
|
290 9D+2 -0.15461 0.16593 -0.02647 -0.07324 0.07291
|
|
291 9D-2 0.08927 -0.09580 -0.07324 -0.11104 0.12628
|
|
292 10F 0 0.00000 0.00000 0.00222 0.00384 -0.01986
|
|
293 10F+1 0.00087 -0.00113 -0.00416 -0.00327 -0.00106
|
|
294 10F-1 -0.00151 0.00195 0.00154 -0.00416 -0.00061
|
|
295 10F+2 0.00444 -0.00439 0.00812 -0.00519 0.01163
|
|
296 10F-2 -0.00257 0.00254 -0.00519 0.00212 0.02014
|
|
297 10F+3 -0.01118 0.01225 -0.00200 0.00115 0.00000
|
|
298 10F-3 0.00000 0.00000 -0.00182 -0.00314 -0.01293
|
|
111 112 113 114 115
|
|
(EG)--V (EG)--V (EU)--V (EU)--V (A1G)--V
|
|
Eigenvalues -- 2.14345 2.14345 2.22035 2.22035 2.23653
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00308
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.04823
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.02212
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.97128
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 4.57519
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.12578
|
|
7 7PX 0.00000 0.05366 0.00000 -0.03472 0.00000
|
|
8 7PY 0.05366 0.00000 -0.03472 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.04739
|
|
10 8PX 0.00000 0.00072 0.00000 0.00691 0.00000
|
|
11 8PY 0.00072 0.00000 0.00691 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.03803
|
|
13 9PX 0.00000 -0.37752 0.00000 0.31333 0.00000
|
|
14 9PY -0.37752 0.00000 0.31333 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 -0.23465
|
|
16 10PX 0.00000 0.97808 0.00000 -0.46860 0.00000
|
|
17 10PY 0.97808 0.00000 -0.46860 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.74105
|
|
19 11PX 0.00000 0.93917 0.00000 -0.22566 0.00000
|
|
20 11PY 0.93917 0.00000 -0.22566 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.59451
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -1.13093
|
|
23 12D+1 0.00000 -0.75847 0.00000 -0.45387 0.00000
|
|
24 12D-1 -0.75847 0.00000 -0.45387 0.00000 0.00000
|
|
25 12D+2 -0.47944 0.00000 0.08875 0.00000 0.00000
|
|
26 12D-2 0.00000 -0.47944 0.00000 0.08875 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.10269
|
|
28 13D+1 0.00000 -0.02990 0.00000 0.74342 0.00000
|
|
29 13D-1 -0.02990 0.00000 0.74342 0.00000 0.00000
|
|
30 13D+2 0.16754 0.00000 0.06946 0.00000 0.00000
|
|
31 13D-2 0.00000 0.16754 0.00000 0.06946 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 -0.28200
|
|
33 14D+1 0.00000 0.09336 0.00000 -0.56465 0.00000
|
|
34 14D-1 0.09336 0.00000 -0.56465 0.00000 0.00000
|
|
35 14D+2 -0.18480 0.00000 -0.06859 0.00000 0.00000
|
|
36 14D-2 0.00000 -0.18480 0.00000 -0.06859 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.70501
|
|
38 15F+1 0.00000 0.29260 0.00000 0.35345 0.00000
|
|
39 15F-1 0.29260 0.00000 0.35345 0.00000 0.00000
|
|
40 15F+2 -0.31945 0.00000 0.16154 0.00000 0.00000
|
|
41 15F-2 0.00000 -0.31945 0.00000 0.16154 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 -0.30415
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 -0.78988
|
|
45 16F+1 0.00000 -0.23303 0.00000 -0.24020 0.00000
|
|
46 16F-1 -0.23303 0.00000 -0.24020 0.00000 0.00000
|
|
47 16F+2 0.39666 0.00000 -0.41458 0.00000 0.00000
|
|
48 16F-2 0.00000 0.39666 0.00000 -0.41458 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 -0.13209
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.03461
|
|
52 17G+1 0.00000 -0.05448 0.00000 0.14324 0.00000
|
|
53 17G-1 -0.05448 0.00000 0.14324 0.00000 0.00000
|
|
54 17G+2 0.20567 0.00000 -0.02934 0.00000 0.00000
|
|
55 17G-2 0.00000 0.20567 0.00000 -0.02934 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.16901
|
|
58 17G+4 0.04392 0.00000 -0.23843 0.00000 0.00000
|
|
59 17G-4 0.00000 -0.04392 0.00000 0.23843 0.00000
|
|
60 2 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00308
|
|
61 2S 0.00000 0.00000 0.00000 0.00000 0.04823
|
|
62 3S 0.00000 0.00000 0.00000 0.00000 0.02212
|
|
63 4S 0.00000 0.00000 0.00000 0.00000 -0.97128
|
|
64 5S 0.00000 0.00000 0.00000 0.00000 4.57519
|
|
65 6S 0.00000 0.00000 0.00000 0.00000 0.12578
|
|
66 7PX 0.00000 -0.05366 0.00000 -0.03472 0.00000
|
|
67 7PY -0.05366 0.00000 -0.03472 0.00000 0.00000
|
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 -0.04739
|
|
69 8PX 0.00000 -0.00072 0.00000 0.00691 0.00000
|
|
70 8PY -0.00072 0.00000 0.00691 0.00000 0.00000
|
|
71 8PZ 0.00000 0.00000 0.00000 0.00000 -0.03803
|
|
72 9PX 0.00000 0.37752 0.00000 0.31333 0.00000
|
|
73 9PY 0.37752 0.00000 0.31333 0.00000 0.00000
|
|
74 9PZ 0.00000 0.00000 0.00000 0.00000 0.23465
|
|
75 10PX 0.00000 -0.97808 0.00000 -0.46860 0.00000
|
|
76 10PY -0.97808 0.00000 -0.46860 0.00000 0.00000
|
|
77 10PZ 0.00000 0.00000 0.00000 0.00000 -0.74105
|
|
78 11PX 0.00000 -0.93917 0.00000 -0.22566 0.00000
|
|
79 11PY -0.93917 0.00000 -0.22566 0.00000 0.00000
|
|
80 11PZ 0.00000 0.00000 0.00000 0.00000 -0.59451
|
|
81 12D 0 0.00000 0.00000 0.00000 0.00000 -1.13093
|
|
82 12D+1 0.00000 -0.75847 0.00000 0.45387 0.00000
|
|
83 12D-1 -0.75847 0.00000 0.45387 0.00000 0.00000
|
|
84 12D+2 -0.47944 0.00000 -0.08875 0.00000 0.00000
|
|
85 12D-2 0.00000 -0.47944 0.00000 -0.08875 0.00000
|
|
86 13D 0 0.00000 0.00000 0.00000 0.00000 0.10269
|
|
87 13D+1 0.00000 -0.02990 0.00000 -0.74342 0.00000
|
|
88 13D-1 -0.02990 0.00000 -0.74342 0.00000 0.00000
|
|
89 13D+2 0.16754 0.00000 -0.06946 0.00000 0.00000
|
|
90 13D-2 0.00000 0.16754 0.00000 -0.06946 0.00000
|
|
91 14D 0 0.00000 0.00000 0.00000 0.00000 -0.28200
|
|
92 14D+1 0.00000 0.09336 0.00000 0.56465 0.00000
|
|
93 14D-1 0.09336 0.00000 0.56465 0.00000 0.00000
|
|
94 14D+2 -0.18480 0.00000 0.06859 0.00000 0.00000
|
|
95 14D-2 0.00000 -0.18480 0.00000 0.06859 0.00000
|
|
96 15F 0 0.00000 0.00000 0.00000 0.00000 -0.70501
|
|
97 15F+1 0.00000 -0.29260 0.00000 0.35345 0.00000
|
|
98 15F-1 -0.29260 0.00000 0.35345 0.00000 0.00000
|
|
99 15F+2 0.31945 0.00000 0.16154 0.00000 0.00000
|
|
100 15F-2 0.00000 0.31945 0.00000 0.16154 0.00000
|
|
101 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 15F-3 0.00000 0.00000 0.00000 0.00000 0.30415
|
|
103 16F 0 0.00000 0.00000 0.00000 0.00000 0.78988
|
|
104 16F+1 0.00000 0.23303 0.00000 -0.24020 0.00000
|
|
105 16F-1 0.23303 0.00000 -0.24020 0.00000 0.00000
|
|
106 16F+2 -0.39666 0.00000 -0.41458 0.00000 0.00000
|
|
107 16F-2 0.00000 -0.39666 0.00000 -0.41458 0.00000
|
|
108 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 16F-3 0.00000 0.00000 0.00000 0.00000 0.13209
|
|
110 17G 0 0.00000 0.00000 0.00000 0.00000 0.03461
|
|
111 17G+1 0.00000 -0.05448 0.00000 -0.14324 0.00000
|
|
112 17G-1 -0.05448 0.00000 -0.14324 0.00000 0.00000
|
|
113 17G+2 0.20567 0.00000 0.02934 0.00000 0.00000
|
|
114 17G-2 0.00000 0.20567 0.00000 0.02934 0.00000
|
|
115 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 17G-3 0.00000 0.00000 0.00000 0.00000 0.16901
|
|
117 17G+4 0.04392 0.00000 0.23843 0.00000 0.00000
|
|
118 17G-4 0.00000 -0.04392 0.00000 -0.23843 0.00000
|
|
119 3 H 1S -0.00200 0.00000 -0.00309 0.00000 -0.01170
|
|
120 2S 0.03775 0.00000 0.08044 0.00000 0.11563
|
|
121 3S -0.26911 0.00000 0.02111 0.00000 -1.09792
|
|
122 4S -0.56408 0.00000 0.26947 0.00000 -0.41854
|
|
123 5PX 0.00000 -0.03192 0.00000 0.03044 0.00000
|
|
124 5PY -0.01625 0.00000 0.00760 0.00000 0.02797
|
|
125 5PZ 0.04773 0.00000 -0.01182 0.00000 0.00116
|
|
126 6PX 0.00000 0.23721 0.00000 -0.23681 0.00000
|
|
127 6PY 0.12851 0.00000 -0.09637 0.00000 -0.28452
|
|
128 6PZ -0.33909 0.00000 0.09445 0.00000 -0.04020
|
|
129 7PX 0.00000 -0.04343 0.00000 0.27165 0.00000
|
|
130 7PY -0.14329 0.00000 0.31447 0.00000 0.74869
|
|
131 7PZ 0.39242 0.00000 -0.13832 0.00000 0.39731
|
|
132 8D 0 -0.01353 0.00000 -0.00044 0.00000 0.00083
|
|
133 8D+1 0.00000 -0.01784 0.00000 -0.02702 0.00000
|
|
134 8D-1 -0.01402 0.00000 -0.00638 0.00000 0.00728
|
|
135 8D+2 -0.00125 0.00000 -0.01281 0.00000 -0.01082
|
|
136 8D-2 0.00000 0.01306 0.00000 -0.00003 0.00000
|
|
137 9D 0 0.10391 0.00000 0.02921 0.00000 -0.01645
|
|
138 9D+1 0.00000 0.14140 0.00000 0.20300 0.00000
|
|
139 9D-1 0.13100 0.00000 0.06756 0.00000 -0.06418
|
|
140 9D+2 -0.00558 0.00000 0.13165 0.00000 0.09369
|
|
141 9D-2 0.00000 -0.10572 0.00000 0.00638 0.00000
|
|
142 10F 0 -0.00287 0.00000 0.00317 0.00000 -0.00311
|
|
143 10F+1 0.00000 0.00175 0.00000 0.00553 0.00000
|
|
144 10F-1 0.01678 0.00000 -0.01555 0.00000 -0.00283
|
|
145 10F+2 -0.00850 0.00000 0.00423 0.00000 -0.00687
|
|
146 10F-2 0.00000 -0.00704 0.00000 0.01365 0.00000
|
|
147 10F+3 0.00000 0.00967 0.00000 -0.00858 0.00000
|
|
148 10F-3 0.00922 0.00000 -0.00884 0.00000 -0.01335
|
|
149 4 H 1S 0.00100 0.00173 0.00155 0.00268 -0.01170
|
|
150 2S -0.01887 -0.03269 -0.04022 -0.06966 0.11563
|
|
151 3S 0.13456 0.23306 -0.01055 -0.01828 -1.09792
|
|
152 4S 0.28204 0.48850 -0.13473 -0.23336 -0.41854
|
|
153 5PX 0.00679 -0.02017 -0.00989 0.01331 -0.02422
|
|
154 5PY -0.02800 0.00679 0.02473 -0.00989 -0.01399
|
|
155 5PZ -0.02386 -0.04133 0.00591 0.01023 0.00116
|
|
156 6PX -0.04707 0.15568 0.06081 -0.13148 0.24640
|
|
157 6PY 0.21004 -0.04707 -0.20170 0.06081 0.14226
|
|
158 6PZ 0.16955 0.29366 -0.04723 -0.08180 -0.04020
|
|
159 7PX -0.04324 -0.11833 0.01854 0.30376 -0.64838
|
|
160 7PY -0.06840 -0.04324 0.28235 0.01854 -0.37434
|
|
161 7PZ -0.19621 -0.33985 0.06916 0.11979 0.39731
|
|
162 8D 0 0.00677 0.01172 0.00022 0.00039 0.00083
|
|
163 8D+1 0.00165 -0.01498 0.00894 -0.01154 -0.00631
|
|
164 8D-1 -0.01688 0.00165 -0.02186 0.00894 -0.00364
|
|
165 8D+2 0.00948 -0.00620 -0.00323 -0.00553 0.00541
|
|
166 8D-2 -0.00620 0.00233 -0.00553 -0.00961 0.00937
|
|
167 9D 0 -0.05196 -0.08999 -0.01460 -0.02529 -0.01645
|
|
168 9D+1 -0.00450 0.13360 -0.05865 0.10142 0.05558
|
|
169 9D-1 0.13880 -0.00450 0.16914 -0.05865 0.03209
|
|
170 9D+2 -0.08068 0.04336 0.03770 0.05424 -0.04684
|
|
171 9D-2 0.04336 -0.03061 0.05424 0.10034 -0.08113
|
|
172 10F 0 0.00143 0.00248 -0.00158 -0.00274 -0.00311
|
|
173 10F+1 0.00651 0.01302 -0.00913 -0.01028 0.00245
|
|
174 10F-1 0.00551 0.00651 0.00026 -0.00913 0.00142
|
|
175 10F+2 -0.00741 -0.00063 0.01130 -0.00408 0.00343
|
|
176 10F-2 -0.00063 -0.00814 -0.00408 0.00658 0.00595
|
|
177 10F+3 0.00837 -0.00483 -0.00743 0.00429 0.00000
|
|
178 10F-3 -0.00461 -0.00799 0.00442 0.00766 -0.01335
|
|
179 5 H 1S 0.00100 -0.00173 0.00155 -0.00268 -0.01170
|
|
180 2S -0.01887 0.03269 -0.04022 0.06966 0.11563
|
|
181 3S 0.13456 -0.23306 -0.01055 0.01828 -1.09792
|
|
182 4S 0.28204 -0.48850 -0.13473 0.23336 -0.41854
|
|
183 5PX -0.00679 -0.02017 0.00989 0.01331 0.02422
|
|
184 5PY -0.02800 -0.00679 0.02473 0.00989 -0.01399
|
|
185 5PZ -0.02386 0.04133 0.00591 -0.01023 0.00116
|
|
186 6PX 0.04707 0.15568 -0.06081 -0.13148 -0.24640
|
|
187 6PY 0.21004 0.04707 -0.20170 -0.06081 0.14226
|
|
188 6PZ 0.16955 -0.29366 -0.04723 0.08180 -0.04020
|
|
189 7PX 0.04324 -0.11833 -0.01854 0.30376 0.64838
|
|
190 7PY -0.06840 0.04324 0.28235 -0.01854 -0.37434
|
|
191 7PZ -0.19621 0.33985 0.06916 -0.11979 0.39731
|
|
192 8D 0 0.00677 -0.01172 0.00022 -0.00039 0.00083
|
|
193 8D+1 -0.00165 -0.01498 -0.00894 -0.01154 0.00631
|
|
194 8D-1 -0.01688 -0.00165 -0.02186 -0.00894 -0.00364
|
|
195 8D+2 0.00948 0.00620 -0.00323 0.00553 0.00541
|
|
196 8D-2 0.00620 0.00233 0.00553 -0.00961 -0.00937
|
|
197 9D 0 -0.05196 0.08999 -0.01460 0.02529 -0.01645
|
|
198 9D+1 0.00450 0.13360 0.05865 0.10142 -0.05558
|
|
199 9D-1 0.13880 0.00450 0.16914 0.05865 0.03209
|
|
200 9D+2 -0.08068 -0.04336 0.03770 -0.05424 -0.04684
|
|
201 9D-2 -0.04336 -0.03061 -0.05424 0.10034 0.08113
|
|
202 10F 0 0.00143 -0.00248 -0.00158 0.00274 -0.00311
|
|
203 10F+1 -0.00651 0.01302 0.00913 -0.01028 -0.00245
|
|
204 10F-1 0.00551 -0.00651 0.00026 0.00913 0.00142
|
|
205 10F+2 -0.00741 0.00063 0.01130 0.00408 0.00343
|
|
206 10F-2 0.00063 -0.00814 0.00408 0.00658 -0.00595
|
|
207 10F+3 -0.00837 -0.00483 0.00743 0.00429 0.00000
|
|
208 10F-3 -0.00461 0.00799 0.00442 -0.00766 -0.01335
|
|
209 6 H 1S -0.00200 0.00000 0.00309 0.00000 -0.01170
|
|
210 2S 0.03775 0.00000 -0.08044 0.00000 0.11563
|
|
211 3S -0.26911 0.00000 -0.02111 0.00000 -1.09792
|
|
212 4S -0.56408 0.00000 -0.26947 0.00000 -0.41854
|
|
213 5PX 0.00000 0.03192 0.00000 0.03044 0.00000
|
|
214 5PY 0.01625 0.00000 0.00760 0.00000 -0.02797
|
|
215 5PZ -0.04773 0.00000 -0.01182 0.00000 -0.00116
|
|
216 6PX 0.00000 -0.23721 0.00000 -0.23681 0.00000
|
|
217 6PY -0.12851 0.00000 -0.09637 0.00000 0.28452
|
|
218 6PZ 0.33909 0.00000 0.09445 0.00000 0.04020
|
|
219 7PX 0.00000 0.04343 0.00000 0.27165 0.00000
|
|
220 7PY 0.14329 0.00000 0.31447 0.00000 -0.74869
|
|
221 7PZ -0.39242 0.00000 -0.13832 0.00000 -0.39731
|
|
222 8D 0 -0.01353 0.00000 0.00044 0.00000 0.00083
|
|
223 8D+1 0.00000 -0.01784 0.00000 0.02702 0.00000
|
|
224 8D-1 -0.01402 0.00000 0.00638 0.00000 0.00728
|
|
225 8D+2 -0.00125 0.00000 0.01281 0.00000 -0.01082
|
|
226 8D-2 0.00000 0.01306 0.00000 0.00003 0.00000
|
|
227 9D 0 0.10391 0.00000 -0.02921 0.00000 -0.01645
|
|
228 9D+1 0.00000 0.14140 0.00000 -0.20300 0.00000
|
|
229 9D-1 0.13100 0.00000 -0.06756 0.00000 -0.06418
|
|
230 9D+2 -0.00558 0.00000 -0.13165 0.00000 0.09369
|
|
231 9D-2 0.00000 -0.10572 0.00000 -0.00638 0.00000
|
|
232 10F 0 0.00287 0.00000 0.00317 0.00000 0.00311
|
|
233 10F+1 0.00000 -0.00175 0.00000 0.00553 0.00000
|
|
234 10F-1 -0.01678 0.00000 -0.01555 0.00000 0.00283
|
|
235 10F+2 0.00850 0.00000 0.00423 0.00000 0.00687
|
|
236 10F-2 0.00000 0.00704 0.00000 0.01365 0.00000
|
|
237 10F+3 0.00000 -0.00967 0.00000 -0.00858 0.00000
|
|
238 10F-3 -0.00922 0.00000 -0.00884 0.00000 0.01335
|
|
239 7 H 1S 0.00100 -0.00173 -0.00155 0.00268 -0.01170
|
|
240 2S -0.01887 0.03269 0.04022 -0.06966 0.11563
|
|
241 3S 0.13456 -0.23306 0.01055 -0.01828 -1.09792
|
|
242 4S 0.28204 -0.48850 0.13473 -0.23336 -0.41854
|
|
243 5PX 0.00679 0.02017 0.00989 0.01331 -0.02422
|
|
244 5PY 0.02800 0.00679 0.02473 0.00989 0.01399
|
|
245 5PZ 0.02386 -0.04133 0.00591 -0.01023 -0.00116
|
|
246 6PX -0.04707 -0.15568 -0.06081 -0.13148 0.24640
|
|
247 6PY -0.21004 -0.04707 -0.20170 -0.06081 -0.14226
|
|
248 6PZ -0.16955 0.29366 -0.04723 0.08180 0.04020
|
|
249 7PX -0.04324 0.11833 -0.01854 0.30376 -0.64838
|
|
250 7PY 0.06840 -0.04324 0.28235 -0.01854 0.37434
|
|
251 7PZ 0.19621 -0.33985 0.06916 -0.11979 -0.39731
|
|
252 8D 0 0.00677 -0.01172 -0.00022 0.00039 0.00083
|
|
253 8D+1 -0.00165 -0.01498 0.00894 0.01154 0.00631
|
|
254 8D-1 -0.01688 -0.00165 0.02186 0.00894 -0.00364
|
|
255 8D+2 0.00948 0.00620 0.00323 -0.00553 0.00541
|
|
256 8D-2 0.00620 0.00233 -0.00553 0.00961 -0.00937
|
|
257 9D 0 -0.05196 0.08999 0.01460 -0.02529 -0.01645
|
|
258 9D+1 0.00450 0.13360 -0.05865 -0.10142 -0.05558
|
|
259 9D-1 0.13880 0.00450 -0.16914 -0.05865 0.03209
|
|
260 9D+2 -0.08068 -0.04336 -0.03770 0.05424 -0.04684
|
|
261 9D-2 -0.04336 -0.03061 0.05424 -0.10034 0.08113
|
|
262 10F 0 -0.00143 0.00248 -0.00158 0.00274 0.00311
|
|
263 10F+1 0.00651 -0.01302 0.00913 -0.01028 0.00245
|
|
264 10F-1 -0.00551 0.00651 0.00026 0.00913 -0.00142
|
|
265 10F+2 0.00741 -0.00063 0.01130 0.00408 -0.00343
|
|
266 10F-2 -0.00063 0.00814 0.00408 0.00658 0.00595
|
|
267 10F+3 0.00837 0.00483 0.00743 0.00429 0.00000
|
|
268 10F-3 0.00461 -0.00799 0.00442 -0.00766 0.01335
|
|
269 8 H 1S 0.00100 0.00173 -0.00155 -0.00268 -0.01170
|
|
270 2S -0.01887 -0.03269 0.04022 0.06966 0.11563
|
|
271 3S 0.13456 0.23306 0.01055 0.01828 -1.09792
|
|
272 4S 0.28204 0.48850 0.13473 0.23336 -0.41854
|
|
273 5PX -0.00679 0.02017 -0.00989 0.01331 0.02422
|
|
274 5PY 0.02800 -0.00679 0.02473 -0.00989 0.01399
|
|
275 5PZ 0.02386 0.04133 0.00591 0.01023 -0.00116
|
|
276 6PX 0.04707 -0.15568 0.06081 -0.13148 -0.24640
|
|
277 6PY -0.21004 0.04707 -0.20170 0.06081 -0.14226
|
|
278 6PZ -0.16955 -0.29366 -0.04723 -0.08180 0.04020
|
|
279 7PX 0.04324 0.11833 0.01854 0.30376 0.64838
|
|
280 7PY 0.06840 0.04324 0.28235 0.01854 0.37434
|
|
281 7PZ 0.19621 0.33985 0.06916 0.11979 -0.39731
|
|
282 8D 0 0.00677 0.01172 -0.00022 -0.00039 0.00083
|
|
283 8D+1 0.00165 -0.01498 -0.00894 0.01154 -0.00631
|
|
284 8D-1 -0.01688 0.00165 0.02186 -0.00894 -0.00364
|
|
285 8D+2 0.00948 -0.00620 0.00323 0.00553 0.00541
|
|
286 8D-2 -0.00620 0.00233 0.00553 0.00961 0.00937
|
|
287 9D 0 -0.05196 -0.08999 0.01460 0.02529 -0.01645
|
|
288 9D+1 -0.00450 0.13360 0.05865 -0.10142 0.05558
|
|
289 9D-1 0.13880 -0.00450 -0.16914 0.05865 0.03209
|
|
290 9D+2 -0.08068 0.04336 -0.03770 -0.05424 -0.04684
|
|
291 9D-2 0.04336 -0.03061 -0.05424 -0.10034 -0.08113
|
|
292 10F 0 -0.00143 -0.00248 -0.00158 -0.00274 0.00311
|
|
293 10F+1 -0.00651 -0.01302 -0.00913 -0.01028 -0.00245
|
|
294 10F-1 -0.00551 -0.00651 0.00026 -0.00913 -0.00142
|
|
295 10F+2 0.00741 0.00063 0.01130 -0.00408 -0.00343
|
|
296 10F-2 0.00063 0.00814 -0.00408 0.00658 -0.00595
|
|
297 10F+3 -0.00837 0.00483 -0.00743 0.00429 0.00000
|
|
298 10F-3 0.00461 0.00799 0.00442 0.00766 0.01335
|
|
116 117 118 119 120
|
|
(A2U)--V (EU)--V (EU)--V (EG)--V (EG)--V
|
|
Eigenvalues -- 2.24301 2.25222 2.25222 2.28104 2.28104
|
|
1 1 Si 1S -0.01760 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.00840 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.23285 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -3.79116 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 8.71933 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 1.89156 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 -0.04139 -0.02067 0.00000
|
|
8 7PY 0.00000 -0.04139 0.00000 0.00000 -0.02067
|
|
9 7PZ -0.10458 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 -0.02376 -0.01035 0.00000
|
|
11 8PY 0.00000 -0.02376 0.00000 0.00000 -0.01035
|
|
12 8PZ -0.06177 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.06165 -0.02784 0.00000
|
|
14 9PY 0.00000 0.06165 0.00000 0.00000 -0.02784
|
|
15 9PZ 0.36846 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 1.53721 1.17237 0.00000
|
|
17 10PY 0.00000 1.53721 0.00000 0.00000 1.17237
|
|
18 10PZ 1.56037 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.09090 0.62425 0.00000
|
|
20 11PY 0.00000 0.09090 0.00000 0.00000 0.62425
|
|
21 11PZ -0.11921 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 -0.39438 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.27780 0.12261 0.00000
|
|
24 12D-1 0.00000 0.27780 0.00000 0.00000 0.12261
|
|
25 12D+2 0.00000 -0.42263 0.00000 0.00000 -0.46017
|
|
26 12D-2 0.00000 0.00000 -0.42263 -0.46017 0.00000
|
|
27 13D 0 -0.60341 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.97114 0.73273 0.00000
|
|
29 13D-1 0.00000 0.97114 0.00000 0.00000 0.73273
|
|
30 13D+2 0.00000 0.35720 0.00000 0.00000 0.15032
|
|
31 13D-2 0.00000 0.00000 0.35720 0.15032 0.00000
|
|
32 14D 0 0.00050 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 -0.69288 -0.49724 0.00000
|
|
34 14D-1 0.00000 -0.69288 0.00000 0.00000 -0.49724
|
|
35 14D+2 0.00000 -0.54707 0.00000 0.00000 -0.32579
|
|
36 14D-2 0.00000 0.00000 -0.54707 -0.32579 0.00000
|
|
37 15F 0 -0.80580 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 -0.18682 0.63746 0.00000
|
|
39 15F-1 0.00000 -0.18682 0.00000 0.00000 0.63746
|
|
40 15F+2 0.00000 -0.09460 0.00000 0.00000 -0.55937
|
|
41 15F-2 0.00000 0.00000 -0.09460 -0.55937 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 -1.30552 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 -0.12961 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.22505 -0.06712 0.00000
|
|
46 16F-1 0.00000 0.22505 0.00000 0.00000 -0.06712
|
|
47 16F+2 0.00000 0.00902 0.00000 0.00000 0.32647
|
|
48 16F-2 0.00000 0.00000 0.00902 0.32647 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.31720 0.00000 0.00000 0.00000 0.00000
|
|
51 17G 0 -0.12986 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 -0.15863 -0.21409 0.00000
|
|
53 17G-1 0.00000 -0.15863 0.00000 0.00000 -0.21409
|
|
54 17G+2 0.00000 -0.15509 0.00000 0.00000 -0.37884
|
|
55 17G-2 0.00000 0.00000 -0.15509 -0.37884 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 -0.49004 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.23387 0.00000 0.00000 0.07906
|
|
59 17G-4 0.00000 0.00000 -0.23387 -0.07906 0.00000
|
|
60 2 Si 1S 0.01760 0.00000 0.00000 0.00000 0.00000
|
|
61 2S 0.00840 0.00000 0.00000 0.00000 0.00000
|
|
62 3S 0.23285 0.00000 0.00000 0.00000 0.00000
|
|
63 4S 3.79116 0.00000 0.00000 0.00000 0.00000
|
|
64 5S -8.71933 0.00000 0.00000 0.00000 0.00000
|
|
65 6S -1.89156 0.00000 0.00000 0.00000 0.00000
|
|
66 7PX 0.00000 0.00000 -0.04139 0.02067 0.00000
|
|
67 7PY 0.00000 -0.04139 0.00000 0.00000 0.02067
|
|
68 7PZ -0.10458 0.00000 0.00000 0.00000 0.00000
|
|
69 8PX 0.00000 0.00000 -0.02376 0.01035 0.00000
|
|
70 8PY 0.00000 -0.02376 0.00000 0.00000 0.01035
|
|
71 8PZ -0.06177 0.00000 0.00000 0.00000 0.00000
|
|
72 9PX 0.00000 0.00000 0.06165 0.02784 0.00000
|
|
73 9PY 0.00000 0.06165 0.00000 0.00000 0.02784
|
|
74 9PZ 0.36846 0.00000 0.00000 0.00000 0.00000
|
|
75 10PX 0.00000 0.00000 1.53721 -1.17237 0.00000
|
|
76 10PY 0.00000 1.53721 0.00000 0.00000 -1.17237
|
|
77 10PZ 1.56037 0.00000 0.00000 0.00000 0.00000
|
|
78 11PX 0.00000 0.00000 0.09090 -0.62425 0.00000
|
|
79 11PY 0.00000 0.09090 0.00000 0.00000 -0.62425
|
|
80 11PZ -0.11921 0.00000 0.00000 0.00000 0.00000
|
|
81 12D 0 0.39438 0.00000 0.00000 0.00000 0.00000
|
|
82 12D+1 0.00000 0.00000 -0.27780 0.12261 0.00000
|
|
83 12D-1 0.00000 -0.27780 0.00000 0.00000 0.12261
|
|
84 12D+2 0.00000 0.42263 0.00000 0.00000 -0.46017
|
|
85 12D-2 0.00000 0.00000 0.42263 -0.46017 0.00000
|
|
86 13D 0 0.60341 0.00000 0.00000 0.00000 0.00000
|
|
87 13D+1 0.00000 0.00000 -0.97114 0.73273 0.00000
|
|
88 13D-1 0.00000 -0.97114 0.00000 0.00000 0.73273
|
|
89 13D+2 0.00000 -0.35720 0.00000 0.00000 0.15032
|
|
90 13D-2 0.00000 0.00000 -0.35720 0.15032 0.00000
|
|
91 14D 0 -0.00050 0.00000 0.00000 0.00000 0.00000
|
|
92 14D+1 0.00000 0.00000 0.69288 -0.49724 0.00000
|
|
93 14D-1 0.00000 0.69288 0.00000 0.00000 -0.49724
|
|
94 14D+2 0.00000 0.54707 0.00000 0.00000 -0.32579
|
|
95 14D-2 0.00000 0.00000 0.54707 -0.32579 0.00000
|
|
96 15F 0 -0.80580 0.00000 0.00000 0.00000 0.00000
|
|
97 15F+1 0.00000 0.00000 -0.18682 -0.63746 0.00000
|
|
98 15F-1 0.00000 -0.18682 0.00000 0.00000 -0.63746
|
|
99 15F+2 0.00000 -0.09460 0.00000 0.00000 0.55937
|
|
100 15F-2 0.00000 0.00000 -0.09460 0.55937 0.00000
|
|
101 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 15F-3 -1.30552 0.00000 0.00000 0.00000 0.00000
|
|
103 16F 0 -0.12961 0.00000 0.00000 0.00000 0.00000
|
|
104 16F+1 0.00000 0.00000 0.22505 0.06712 0.00000
|
|
105 16F-1 0.00000 0.22505 0.00000 0.00000 0.06712
|
|
106 16F+2 0.00000 0.00902 0.00000 0.00000 -0.32647
|
|
107 16F-2 0.00000 0.00000 0.00902 -0.32647 0.00000
|
|
108 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 16F-3 0.31720 0.00000 0.00000 0.00000 0.00000
|
|
110 17G 0 0.12986 0.00000 0.00000 0.00000 0.00000
|
|
111 17G+1 0.00000 0.00000 0.15863 -0.21409 0.00000
|
|
112 17G-1 0.00000 0.15863 0.00000 0.00000 -0.21409
|
|
113 17G+2 0.00000 0.15509 0.00000 0.00000 -0.37884
|
|
114 17G-2 0.00000 0.00000 0.15509 -0.37884 0.00000
|
|
115 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 17G-3 0.49004 0.00000 0.00000 0.00000 0.00000
|
|
117 17G+4 0.00000 -0.23387 0.00000 0.00000 0.07906
|
|
118 17G-4 0.00000 0.00000 0.23387 -0.07906 0.00000
|
|
119 3 H 1S 0.01185 0.00558 0.00000 0.00000 0.00268
|
|
120 2S 0.33382 0.07391 0.00000 0.00000 0.01632
|
|
121 3S -3.47008 -1.27942 0.00000 0.00000 -0.94297
|
|
122 4S -0.24938 -0.29149 0.00000 0.00000 -0.57806
|
|
123 5PX 0.00000 0.00000 -0.01581 -0.02471 0.00000
|
|
124 5PY -0.01755 -0.00470 0.00000 0.00000 -0.00923
|
|
125 5PZ -0.04101 -0.01521 0.00000 0.00000 -0.00809
|
|
126 6PX 0.00000 0.00000 0.14244 0.20458 0.00000
|
|
127 6PY 0.14963 0.03215 0.00000 0.00000 0.08043
|
|
128 6PZ 0.32922 0.13983 0.00000 0.00000 0.09289
|
|
129 7PX 0.00000 0.00000 -0.43370 -0.17335 0.00000
|
|
130 7PY 1.02368 0.44151 0.00000 0.00000 0.39292
|
|
131 7PZ 0.17577 -0.09726 0.00000 0.00000 -0.51546
|
|
132 8D 0 -0.00223 -0.01422 0.00000 0.00000 0.02576
|
|
133 8D+1 0.00000 0.00000 0.01094 0.01748 0.00000
|
|
134 8D-1 -0.00246 0.01052 0.00000 0.00000 -0.01339
|
|
135 8D+2 0.00788 0.01400 0.00000 0.00000 -0.01971
|
|
136 8D-2 0.00000 0.00000 -0.00094 -0.00196 0.00000
|
|
137 9D 0 0.03953 0.14967 0.00000 0.00000 -0.15304
|
|
138 9D+1 0.00000 0.00000 -0.06268 -0.13045 0.00000
|
|
139 9D-1 -0.01323 -0.07869 0.00000 0.00000 0.14807
|
|
140 9D+2 0.00415 -0.06814 0.00000 0.00000 0.19294
|
|
141 9D-2 0.00000 0.00000 0.06825 0.04025 0.00000
|
|
142 10F 0 0.00337 0.00218 0.00000 0.00000 0.00754
|
|
143 10F+1 0.00000 0.00000 0.00047 -0.00131 0.00000
|
|
144 10F-1 -0.01068 -0.02363 0.00000 0.00000 -0.02222
|
|
145 10F+2 0.00470 0.01038 0.00000 0.00000 0.01545
|
|
146 10F-2 0.00000 0.00000 -0.01985 -0.01897 0.00000
|
|
147 10F+3 0.00000 0.00000 0.02702 0.01580 0.00000
|
|
148 10F-3 -0.01219 -0.00846 0.00000 0.00000 -0.00391
|
|
149 4 H 1S 0.01185 -0.00279 -0.00483 -0.00232 -0.00134
|
|
150 2S 0.33382 -0.03695 -0.06401 -0.01413 -0.00816
|
|
151 3S -3.47008 0.63971 1.10801 0.81664 0.47149
|
|
152 4S -0.24938 0.14575 0.25244 0.50062 0.28903
|
|
153 5PX 0.01520 0.00481 -0.00748 -0.01310 0.00670
|
|
154 5PY 0.00877 -0.01304 0.00481 0.00670 -0.02084
|
|
155 5PZ -0.04101 0.00760 0.01317 0.00701 0.00404
|
|
156 6PX -0.12958 -0.04775 0.05972 0.11146 -0.05376
|
|
157 6PY -0.07482 0.11486 -0.04775 -0.05376 0.17354
|
|
158 6PZ 0.32922 -0.06991 -0.12109 -0.08044 -0.04644
|
|
159 7PX -0.88653 0.37898 0.22271 0.25136 0.24520
|
|
160 7PY -0.51184 -0.21489 0.37898 0.24520 -0.03178
|
|
161 7PZ 0.17577 0.04863 0.08423 0.44640 0.25773
|
|
162 8D 0 -0.00223 0.00711 0.01232 -0.02231 -0.01288
|
|
163 8D+1 0.00213 -0.00018 0.01062 -0.00567 -0.01337
|
|
164 8D-1 0.00123 0.01083 -0.00018 -0.01337 0.00977
|
|
165 8D+2 -0.00394 0.00280 0.00647 -0.00769 -0.00640
|
|
166 8D-2 -0.00682 0.00647 0.01027 -0.01527 -0.00769
|
|
167 9D 0 0.03953 -0.07484 -0.12962 0.13253 0.07652
|
|
168 9D+1 0.01146 -0.00693 -0.07469 0.07844 0.12060
|
|
169 9D-1 0.00662 -0.06669 -0.00693 0.12060 -0.06082
|
|
170 9D+2 -0.00208 0.03415 -0.05906 0.06611 0.07842
|
|
171 9D-2 -0.00360 -0.05906 -0.03405 0.15476 0.06611
|
|
172 10F 0 0.00337 -0.00109 -0.00189 -0.00653 -0.00377
|
|
173 10F+1 0.00925 -0.01044 -0.01760 -0.01699 -0.00906
|
|
174 10F-1 0.00534 -0.00555 -0.01044 -0.00906 -0.00654
|
|
175 10F+2 -0.00235 -0.01229 0.01309 0.01490 -0.01037
|
|
176 10F-2 -0.00407 0.01309 0.00283 0.00684 0.01490
|
|
177 10F+3 0.00000 0.02340 -0.01351 -0.00790 0.01369
|
|
178 10F-3 -0.01219 0.00423 0.00733 0.00339 0.00196
|
|
179 5 H 1S 0.01185 -0.00279 0.00483 0.00232 -0.00134
|
|
180 2S 0.33382 -0.03695 0.06401 0.01413 -0.00816
|
|
181 3S -3.47008 0.63971 -1.10801 -0.81664 0.47149
|
|
182 4S -0.24938 0.14575 -0.25244 -0.50062 0.28903
|
|
183 5PX -0.01520 -0.00481 -0.00748 -0.01310 -0.00670
|
|
184 5PY 0.00877 -0.01304 -0.00481 -0.00670 -0.02084
|
|
185 5PZ -0.04101 0.00760 -0.01317 -0.00701 0.00404
|
|
186 6PX 0.12958 0.04775 0.05972 0.11146 0.05376
|
|
187 6PY -0.07482 0.11486 0.04775 0.05376 0.17354
|
|
188 6PZ 0.32922 -0.06991 0.12109 0.08044 -0.04644
|
|
189 7PX 0.88653 -0.37898 0.22271 0.25136 -0.24520
|
|
190 7PY -0.51184 -0.21489 -0.37898 -0.24520 -0.03178
|
|
191 7PZ 0.17577 0.04863 -0.08423 -0.44640 0.25773
|
|
192 8D 0 -0.00223 0.00711 -0.01232 0.02231 -0.01288
|
|
193 8D+1 -0.00213 0.00018 0.01062 -0.00567 0.01337
|
|
194 8D-1 0.00123 0.01083 0.00018 0.01337 0.00977
|
|
195 8D+2 -0.00394 0.00280 -0.00647 0.00769 -0.00640
|
|
196 8D-2 0.00682 -0.00647 0.01027 -0.01527 0.00769
|
|
197 9D 0 0.03953 -0.07484 0.12962 -0.13253 0.07652
|
|
198 9D+1 -0.01146 0.00693 -0.07469 0.07844 -0.12060
|
|
199 9D-1 0.00662 -0.06669 0.00693 -0.12060 -0.06082
|
|
200 9D+2 -0.00208 0.03415 0.05906 -0.06611 0.07842
|
|
201 9D-2 0.00360 0.05906 -0.03405 0.15476 -0.06611
|
|
202 10F 0 0.00337 -0.00109 0.00189 0.00653 -0.00377
|
|
203 10F+1 -0.00925 0.01044 -0.01760 -0.01699 0.00906
|
|
204 10F-1 0.00534 -0.00555 0.01044 0.00906 -0.00654
|
|
205 10F+2 -0.00235 -0.01229 -0.01309 -0.01490 -0.01037
|
|
206 10F-2 0.00407 -0.01309 0.00283 0.00684 -0.01490
|
|
207 10F+3 0.00000 -0.02340 -0.01351 -0.00790 -0.01369
|
|
208 10F-3 -0.01219 0.00423 -0.00733 -0.00339 0.00196
|
|
209 6 H 1S -0.01185 -0.00558 0.00000 0.00000 0.00268
|
|
210 2S -0.33382 -0.07391 0.00000 0.00000 0.01632
|
|
211 3S 3.47008 1.27942 0.00000 0.00000 -0.94297
|
|
212 4S 0.24938 0.29149 0.00000 0.00000 -0.57806
|
|
213 5PX 0.00000 0.00000 -0.01581 0.02471 0.00000
|
|
214 5PY -0.01755 -0.00470 0.00000 0.00000 0.00923
|
|
215 5PZ -0.04101 -0.01521 0.00000 0.00000 0.00809
|
|
216 6PX 0.00000 0.00000 0.14244 -0.20458 0.00000
|
|
217 6PY 0.14963 0.03215 0.00000 0.00000 -0.08043
|
|
218 6PZ 0.32922 0.13983 0.00000 0.00000 -0.09289
|
|
219 7PX 0.00000 0.00000 -0.43370 0.17335 0.00000
|
|
220 7PY 1.02368 0.44151 0.00000 0.00000 -0.39292
|
|
221 7PZ 0.17577 -0.09726 0.00000 0.00000 0.51546
|
|
222 8D 0 0.00223 0.01422 0.00000 0.00000 0.02576
|
|
223 8D+1 0.00000 0.00000 -0.01094 0.01748 0.00000
|
|
224 8D-1 0.00246 -0.01052 0.00000 0.00000 -0.01339
|
|
225 8D+2 -0.00788 -0.01400 0.00000 0.00000 -0.01971
|
|
226 8D-2 0.00000 0.00000 0.00094 -0.00196 0.00000
|
|
227 9D 0 -0.03953 -0.14967 0.00000 0.00000 -0.15304
|
|
228 9D+1 0.00000 0.00000 0.06268 -0.13045 0.00000
|
|
229 9D-1 0.01323 0.07869 0.00000 0.00000 0.14807
|
|
230 9D+2 -0.00415 0.06814 0.00000 0.00000 0.19294
|
|
231 9D-2 0.00000 0.00000 -0.06825 0.04025 0.00000
|
|
232 10F 0 0.00337 0.00218 0.00000 0.00000 -0.00754
|
|
233 10F+1 0.00000 0.00000 0.00047 0.00131 0.00000
|
|
234 10F-1 -0.01068 -0.02363 0.00000 0.00000 0.02222
|
|
235 10F+2 0.00470 0.01038 0.00000 0.00000 -0.01545
|
|
236 10F-2 0.00000 0.00000 -0.01985 0.01897 0.00000
|
|
237 10F+3 0.00000 0.00000 0.02702 -0.01580 0.00000
|
|
238 10F-3 -0.01219 -0.00846 0.00000 0.00000 0.00391
|
|
239 7 H 1S -0.01185 0.00279 -0.00483 0.00232 -0.00134
|
|
240 2S -0.33382 0.03695 -0.06401 0.01413 -0.00816
|
|
241 3S 3.47008 -0.63971 1.10801 -0.81664 0.47149
|
|
242 4S 0.24938 -0.14575 0.25244 -0.50062 0.28903
|
|
243 5PX -0.01520 -0.00481 -0.00748 0.01310 0.00670
|
|
244 5PY 0.00877 -0.01304 -0.00481 0.00670 0.02084
|
|
245 5PZ -0.04101 0.00760 -0.01317 0.00701 -0.00404
|
|
246 6PX 0.12958 0.04775 0.05972 -0.11146 -0.05376
|
|
247 6PY -0.07482 0.11486 0.04775 -0.05376 -0.17354
|
|
248 6PZ 0.32922 -0.06991 0.12109 -0.08044 0.04644
|
|
249 7PX 0.88653 -0.37898 0.22271 -0.25136 0.24520
|
|
250 7PY -0.51184 -0.21489 -0.37898 0.24520 0.03178
|
|
251 7PZ 0.17577 0.04863 -0.08423 0.44640 -0.25773
|
|
252 8D 0 0.00223 -0.00711 0.01232 0.02231 -0.01288
|
|
253 8D+1 0.00213 -0.00018 -0.01062 -0.00567 0.01337
|
|
254 8D-1 -0.00123 -0.01083 -0.00018 0.01337 0.00977
|
|
255 8D+2 0.00394 -0.00280 0.00647 0.00769 -0.00640
|
|
256 8D-2 -0.00682 0.00647 -0.01027 -0.01527 0.00769
|
|
257 9D 0 -0.03953 0.07484 -0.12962 -0.13253 0.07652
|
|
258 9D+1 0.01146 -0.00693 0.07469 0.07844 -0.12060
|
|
259 9D-1 -0.00662 0.06669 -0.00693 -0.12060 -0.06082
|
|
260 9D+2 0.00208 -0.03415 -0.05906 -0.06611 0.07842
|
|
261 9D-2 -0.00360 -0.05906 0.03405 0.15476 -0.06611
|
|
262 10F 0 0.00337 -0.00109 0.00189 -0.00653 0.00377
|
|
263 10F+1 -0.00925 0.01044 -0.01760 0.01699 -0.00906
|
|
264 10F-1 0.00534 -0.00555 0.01044 -0.00906 0.00654
|
|
265 10F+2 -0.00235 -0.01229 -0.01309 0.01490 0.01037
|
|
266 10F-2 0.00407 -0.01309 0.00283 -0.00684 0.01490
|
|
267 10F+3 0.00000 -0.02340 -0.01351 0.00790 0.01369
|
|
268 10F-3 -0.01219 0.00423 -0.00733 0.00339 -0.00196
|
|
269 8 H 1S -0.01185 0.00279 0.00483 -0.00232 -0.00134
|
|
270 2S -0.33382 0.03695 0.06401 -0.01413 -0.00816
|
|
271 3S 3.47008 -0.63971 -1.10801 0.81664 0.47149
|
|
272 4S 0.24938 -0.14575 -0.25244 0.50062 0.28903
|
|
273 5PX 0.01520 0.00481 -0.00748 0.01310 -0.00670
|
|
274 5PY 0.00877 -0.01304 0.00481 -0.00670 0.02084
|
|
275 5PZ -0.04101 0.00760 0.01317 -0.00701 -0.00404
|
|
276 6PX -0.12958 -0.04775 0.05972 -0.11146 0.05376
|
|
277 6PY -0.07482 0.11486 -0.04775 0.05376 -0.17354
|
|
278 6PZ 0.32922 -0.06991 -0.12109 0.08044 0.04644
|
|
279 7PX -0.88653 0.37898 0.22271 -0.25136 -0.24520
|
|
280 7PY -0.51184 -0.21489 0.37898 -0.24520 0.03178
|
|
281 7PZ 0.17577 0.04863 0.08423 -0.44640 -0.25773
|
|
282 8D 0 0.00223 -0.00711 -0.01232 -0.02231 -0.01288
|
|
283 8D+1 -0.00213 0.00018 -0.01062 -0.00567 -0.01337
|
|
284 8D-1 -0.00123 -0.01083 0.00018 -0.01337 0.00977
|
|
285 8D+2 0.00394 -0.00280 -0.00647 -0.00769 -0.00640
|
|
286 8D-2 0.00682 -0.00647 -0.01027 -0.01527 -0.00769
|
|
287 9D 0 -0.03953 0.07484 0.12962 0.13253 0.07652
|
|
288 9D+1 -0.01146 0.00693 0.07469 0.07844 0.12060
|
|
289 9D-1 -0.00662 0.06669 0.00693 0.12060 -0.06082
|
|
290 9D+2 0.00208 -0.03415 0.05906 0.06611 0.07842
|
|
291 9D-2 0.00360 0.05906 0.03405 0.15476 0.06611
|
|
292 10F 0 0.00337 -0.00109 -0.00189 0.00653 0.00377
|
|
293 10F+1 0.00925 -0.01044 -0.01760 0.01699 0.00906
|
|
294 10F-1 0.00534 -0.00555 -0.01044 0.00906 0.00654
|
|
295 10F+2 -0.00235 -0.01229 0.01309 -0.01490 0.01037
|
|
296 10F-2 -0.00407 0.01309 0.00283 -0.00684 -0.01490
|
|
297 10F+3 0.00000 0.02340 -0.01351 0.00790 -0.01369
|
|
298 10F-3 -0.01219 0.00423 0.00733 -0.00339 -0.00196
|
|
121 122 123 124 125
|
|
(A1G)--V (A1U)--V (EU)--V (EU)--V (A2U)--V
|
|
Eigenvalues -- 2.28104 2.28714 2.36872 2.36872 2.40808
|
|
1 1 Si 1S 0.00277 0.00000 0.00000 0.00000 -0.01075
|
|
2 2S 0.01916 0.00000 0.00000 0.00000 0.04302
|
|
3 3S 0.05431 0.00000 0.00000 0.00000 -0.07203
|
|
4 4S -0.17746 0.00000 0.00000 0.00000 -1.88837
|
|
5 5S 1.07748 0.00000 0.00000 0.00000 6.17838
|
|
6 6S 0.25209 0.00000 0.00000 0.00000 -1.38339
|
|
7 7PX 0.00000 0.00000 -0.07838 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 -0.07838 0.00000
|
|
9 7PZ -0.08738 0.00000 0.00000 0.00000 -0.08179
|
|
10 8PX 0.00000 0.00000 -0.02931 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 -0.02931 0.00000
|
|
12 8PZ 0.00053 0.00000 0.00000 0.00000 -0.07369
|
|
13 9PX 0.00000 0.00000 0.39025 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.39025 0.00000
|
|
15 9PZ 0.63740 0.00000 0.00000 0.00000 0.37389
|
|
16 10PX 0.00000 0.00000 1.95659 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 1.95659 0.00000
|
|
18 10PZ 0.17305 0.00000 0.00000 0.00000 2.23235
|
|
19 11PX 0.00000 0.00000 0.12111 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.12111 0.00000
|
|
21 11PZ -0.51772 0.00000 0.00000 0.00000 0.69188
|
|
22 12D 0 0.63389 0.00000 0.00000 0.00000 -0.46294
|
|
23 12D+1 0.00000 0.00000 0.44203 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.44203 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 -0.69244 0.00000
|
|
26 12D-2 0.00000 0.00000 -0.69244 0.00000 0.00000
|
|
27 13D 0 -0.77893 0.00000 0.00000 0.00000 -0.77447
|
|
28 13D+1 0.00000 0.00000 -0.16992 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 -0.16992 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 -0.83446 0.00000
|
|
31 13D-2 0.00000 0.00000 -0.83446 0.00000 0.00000
|
|
32 14D 0 0.39857 0.00000 0.00000 0.00000 0.12843
|
|
33 14D+1 0.00000 0.00000 0.27035 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.27035 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.37055 0.00000
|
|
36 14D-2 0.00000 0.00000 0.37055 0.00000 0.00000
|
|
37 15F 0 -0.28789 0.00000 0.00000 0.00000 0.10858
|
|
38 15F+1 0.00000 0.00000 -0.73790 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 -0.73790 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.77565 0.00000
|
|
41 15F-2 0.00000 0.00000 0.77565 0.00000 0.00000
|
|
42 15F+3 0.00000 0.74763 0.00000 0.00000 0.00000
|
|
43 15F-3 0.36548 0.00000 0.00000 0.00000 -0.00736
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|
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298 10F-3 -0.00473 0.00000 0.00974 0.00562 -0.01807
|
|
126 127 128 129 130
|
|
(EG)--V (EG)--V (EG)--V (EG)--V (A2G)--V
|
|
Eigenvalues -- 2.41505 2.41505 2.44207 2.44207 2.45262
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.02072 0.00000 -0.08963 0.00000 0.00000
|
|
8 7PY 0.00000 0.02072 0.00000 0.08963 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00469 0.00000 -0.03089 0.00000 0.00000
|
|
11 8PY 0.00000 0.00469 0.00000 0.03089 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX -0.15845 0.00000 0.28460 0.00000 0.00000
|
|
14 9PY 0.00000 -0.15845 0.00000 -0.28460 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 1.77193 0.00000 1.83474 0.00000 0.00000
|
|
17 10PY 0.00000 1.77193 0.00000 -1.83474 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.23672 0.00000 -0.25419 0.00000 0.00000
|
|
20 11PY 0.00000 0.23672 0.00000 0.25419 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 -0.60584 0.00000 1.48550 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.60584 0.00000 -1.48550 0.00000
|
|
25 12D+2 0.00000 -0.44649 0.00000 0.77679 0.00000
|
|
26 12D-2 -0.44649 0.00000 -0.77679 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.02278 0.00000 0.53907 0.00000 0.00000
|
|
29 13D-1 0.00000 0.02278 0.00000 -0.53907 0.00000
|
|
30 13D+2 0.00000 -0.89629 0.00000 1.59833 0.00000
|
|
31 13D-2 -0.89629 0.00000 -1.59833 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.17629 0.00000 -0.00451 0.00000 0.00000
|
|
34 14D-1 0.00000 0.17629 0.00000 0.00451 0.00000
|
|
35 14D+2 0.00000 0.43139 0.00000 -0.64368 0.00000
|
|
36 14D-2 0.43139 0.00000 0.64368 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 1.26327 0.00000 -0.99706 0.00000 0.00000
|
|
39 15F-1 0.00000 1.26327 0.00000 0.99706 0.00000
|
|
40 15F+2 0.00000 -0.69122 0.00000 0.99413 0.00000
|
|
41 15F-2 -0.69122 0.00000 -0.99413 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 1.27412
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 -0.45441 0.00000 0.46419 0.00000 0.00000
|
|
46 16F-1 0.00000 -0.45441 0.00000 -0.46419 0.00000
|
|
47 16F+2 0.00000 0.12056 0.00000 -0.44174 0.00000
|
|
48 16F-2 0.12056 0.00000 0.44174 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 -0.49016
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 -0.08355 0.00000 0.06255 0.00000 0.00000
|
|
53 17G-1 0.00000 -0.08355 0.00000 -0.06255 0.00000
|
|
54 17G+2 0.00000 -0.35892 0.00000 0.04465 0.00000
|
|
55 17G-2 -0.35892 0.00000 -0.04465 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.11332
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 -0.51050 0.00000 -0.09979 0.00000
|
|
59 17G-4 0.51050 0.00000 -0.09979 0.00000 0.00000
|
|
60 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 7PX -0.02072 0.00000 0.08963 0.00000 0.00000
|
|
67 7PY 0.00000 -0.02072 0.00000 -0.08963 0.00000
|
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 8PX -0.00469 0.00000 0.03089 0.00000 0.00000
|
|
70 8PY 0.00000 -0.00469 0.00000 -0.03089 0.00000
|
|
71 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 9PX 0.15845 0.00000 -0.28460 0.00000 0.00000
|
|
73 9PY 0.00000 0.15845 0.00000 0.28460 0.00000
|
|
74 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 10PX -1.77193 0.00000 -1.83474 0.00000 0.00000
|
|
76 10PY 0.00000 -1.77193 0.00000 1.83474 0.00000
|
|
77 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 11PX -0.23672 0.00000 0.25419 0.00000 0.00000
|
|
79 11PY 0.00000 -0.23672 0.00000 -0.25419 0.00000
|
|
80 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 12D+1 -0.60584 0.00000 1.48550 0.00000 0.00000
|
|
83 12D-1 0.00000 -0.60584 0.00000 -1.48550 0.00000
|
|
84 12D+2 0.00000 -0.44649 0.00000 0.77679 0.00000
|
|
85 12D-2 -0.44649 0.00000 -0.77679 0.00000 0.00000
|
|
86 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 13D+1 0.02278 0.00000 0.53907 0.00000 0.00000
|
|
88 13D-1 0.00000 0.02278 0.00000 -0.53907 0.00000
|
|
89 13D+2 0.00000 -0.89629 0.00000 1.59833 0.00000
|
|
90 13D-2 -0.89629 0.00000 -1.59833 0.00000 0.00000
|
|
91 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14D+1 0.17629 0.00000 -0.00451 0.00000 0.00000
|
|
93 14D-1 0.00000 0.17629 0.00000 0.00451 0.00000
|
|
94 14D+2 0.00000 0.43139 0.00000 -0.64368 0.00000
|
|
95 14D-2 0.43139 0.00000 0.64368 0.00000 0.00000
|
|
96 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 15F+1 -1.26327 0.00000 0.99706 0.00000 0.00000
|
|
98 15F-1 0.00000 -1.26327 0.00000 -0.99706 0.00000
|
|
99 15F+2 0.00000 0.69122 0.00000 -0.99413 0.00000
|
|
100 15F-2 0.69122 0.00000 0.99413 0.00000 0.00000
|
|
101 15F+3 0.00000 0.00000 0.00000 0.00000 -1.27412
|
|
102 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 16F+1 0.45441 0.00000 -0.46419 0.00000 0.00000
|
|
105 16F-1 0.00000 0.45441 0.00000 0.46419 0.00000
|
|
106 16F+2 0.00000 -0.12056 0.00000 0.44174 0.00000
|
|
107 16F-2 -0.12056 0.00000 -0.44174 0.00000 0.00000
|
|
108 16F+3 0.00000 0.00000 0.00000 0.00000 0.49016
|
|
109 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 17G+1 -0.08355 0.00000 0.06255 0.00000 0.00000
|
|
112 17G-1 0.00000 -0.08355 0.00000 -0.06255 0.00000
|
|
113 17G+2 0.00000 -0.35892 0.00000 0.04465 0.00000
|
|
114 17G-2 -0.35892 0.00000 -0.04465 0.00000 0.00000
|
|
115 17G+3 0.00000 0.00000 0.00000 0.00000 0.11332
|
|
116 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 17G+4 0.00000 -0.51050 0.00000 -0.09979 0.00000
|
|
118 17G-4 0.51050 0.00000 -0.09979 0.00000 0.00000
|
|
119 3 H 1S 0.00000 -0.00680 0.00000 -0.00720 0.00000
|
|
120 2S 0.00000 0.35905 0.00000 -0.25012 0.00000
|
|
121 3S 0.00000 -1.52876 0.00000 3.11242 0.00000
|
|
122 4S 0.00000 -0.12047 0.00000 0.17420 0.00000
|
|
123 5PX 0.02746 0.00000 -0.01674 0.00000 -0.02689
|
|
124 5PY 0.00000 -0.00609 0.00000 0.03415 0.00000
|
|
125 5PZ 0.00000 0.00974 0.00000 0.01811 0.00000
|
|
126 6PX -0.25570 0.00000 0.12139 0.00000 0.21659
|
|
127 6PY 0.00000 0.01912 0.00000 -0.30669 0.00000
|
|
128 6PZ 0.00000 -0.04729 0.00000 -0.15961 0.00000
|
|
129 7PX 0.75022 0.00000 0.21721 0.00000 0.38641
|
|
130 7PY 0.00000 0.66567 0.00000 -0.51128 0.00000
|
|
131 7PZ 0.00000 -0.28791 0.00000 -0.20796 0.00000
|
|
132 8D 0 0.00000 -0.00437 0.00000 -0.01195 0.00000
|
|
133 8D+1 -0.00332 0.00000 -0.02444 0.00000 0.03889
|
|
134 8D-1 0.00000 -0.02109 0.00000 -0.00495 0.00000
|
|
135 8D+2 0.00000 -0.01338 0.00000 -0.00045 0.00000
|
|
136 8D-2 0.00984 0.00000 0.00097 0.00000 -0.02568
|
|
137 9D 0 0.00000 0.06650 0.00000 0.08709 0.00000
|
|
138 9D+1 0.00118 0.00000 0.20382 0.00000 -0.34487
|
|
139 9D-1 0.00000 0.24090 0.00000 0.10204 0.00000
|
|
140 9D+2 0.00000 0.13564 0.00000 -0.02063 0.00000
|
|
141 9D-2 -0.14301 0.00000 -0.04757 0.00000 0.18938
|
|
142 10F 0 0.00000 0.00779 0.00000 -0.00690 0.00000
|
|
143 10F+1 -0.00318 0.00000 -0.00516 0.00000 -0.00129
|
|
144 10F-1 0.00000 -0.01175 0.00000 -0.00374 0.00000
|
|
145 10F+2 0.00000 0.00454 0.00000 -0.00568 0.00000
|
|
146 10F-2 0.01779 0.00000 -0.00130 0.00000 0.00131
|
|
147 10F+3 -0.02951 0.00000 -0.01422 0.00000 -0.00018
|
|
148 10F-3 0.00000 -0.00103 0.00000 -0.01229 0.00000
|
|
149 4 H 1S 0.00589 0.00340 -0.00623 0.00360 0.00000
|
|
150 2S -0.31094 -0.17952 -0.21661 0.12506 0.00000
|
|
151 3S 1.32395 0.76438 2.69543 -1.55621 0.00000
|
|
152 4S 0.10433 0.06023 0.15086 -0.08710 0.00000
|
|
153 5PX 0.00229 -0.01453 -0.02979 0.00754 0.01345
|
|
154 5PY -0.01453 0.01907 -0.00754 0.02109 -0.02329
|
|
155 5PZ -0.00844 -0.00487 0.01568 -0.00906 0.00000
|
|
156 6PX -0.04958 0.11900 0.26036 -0.08023 -0.10829
|
|
157 6PY 0.11900 -0.18699 0.08023 -0.16772 0.18757
|
|
158 6PZ 0.04095 0.02364 -0.13823 0.07981 0.00000
|
|
159 7PX 0.68681 -0.03661 0.43776 -0.12733 -0.19320
|
|
160 7PY -0.03661 0.72909 0.12733 -0.29073 0.33464
|
|
161 7PZ 0.24933 0.14395 -0.18009 0.10398 0.00000
|
|
162 8D 0 0.00378 0.00218 -0.01035 0.00598 0.00000
|
|
163 8D+1 -0.01665 -0.00769 -0.00240 -0.01272 -0.01945
|
|
164 8D-1 -0.00769 -0.00776 0.01272 0.01709 0.03368
|
|
165 8D+2 -0.01006 0.00404 -0.00022 -0.00084 -0.02224
|
|
166 8D-2 -0.00758 -0.01006 0.00058 0.00022 0.01284
|
|
167 9D 0 -0.05759 -0.03325 0.07542 -0.04354 0.00000
|
|
168 9D+1 0.18097 0.10380 -0.02557 0.13244 0.17243
|
|
169 9D-1 0.10380 0.06111 -0.13244 -0.12735 -0.29867
|
|
170 9D+2 0.12066 -0.07335 0.02953 0.03052 0.16401
|
|
171 9D-2 0.06597 0.12066 0.00358 -0.02953 -0.09469
|
|
172 10F 0 -0.00675 -0.00390 -0.00598 0.00345 0.00000
|
|
173 10F+1 -0.00961 -0.00371 0.00151 -0.00385 0.00065
|
|
174 10F-1 -0.00371 -0.00532 0.00385 0.00294 -0.00112
|
|
175 10F+2 -0.00574 0.01448 0.00302 -0.00045 0.00113
|
|
176 10F-2 0.00786 -0.00574 0.00393 -0.00302 -0.00065
|
|
177 10F+3 0.01476 -0.02556 0.00711 0.01232 -0.00018
|
|
178 10F-3 0.00090 0.00052 -0.01064 0.00614 0.00000
|
|
179 5 H 1S -0.00589 0.00340 0.00623 0.00360 0.00000
|
|
180 2S 0.31094 -0.17952 0.21661 0.12506 0.00000
|
|
181 3S -1.32395 0.76438 -2.69543 -1.55621 0.00000
|
|
182 4S -0.10433 0.06023 -0.15086 -0.08710 0.00000
|
|
183 5PX 0.00229 0.01453 -0.02979 -0.00754 0.01345
|
|
184 5PY 0.01453 0.01907 0.00754 0.02109 0.02329
|
|
185 5PZ 0.00844 -0.00487 -0.01568 -0.00906 0.00000
|
|
186 6PX -0.04958 -0.11900 0.26036 0.08023 -0.10829
|
|
187 6PY -0.11900 -0.18699 -0.08023 -0.16772 -0.18757
|
|
188 6PZ -0.04095 0.02364 0.13823 0.07981 0.00000
|
|
189 7PX 0.68681 0.03661 0.43776 0.12733 -0.19320
|
|
190 7PY 0.03661 0.72909 -0.12733 -0.29073 -0.33464
|
|
191 7PZ -0.24933 0.14395 0.18009 0.10398 0.00000
|
|
192 8D 0 -0.00378 0.00218 0.01035 0.00598 0.00000
|
|
193 8D+1 -0.01665 0.00769 -0.00240 0.01272 -0.01945
|
|
194 8D-1 0.00769 -0.00776 -0.01272 0.01709 -0.03368
|
|
195 8D+2 0.01006 0.00404 0.00022 -0.00084 0.02224
|
|
196 8D-2 -0.00758 0.01006 0.00058 -0.00022 0.01284
|
|
197 9D 0 0.05759 -0.03325 -0.07542 -0.04354 0.00000
|
|
198 9D+1 0.18097 -0.10380 -0.02557 -0.13244 0.17243
|
|
199 9D-1 -0.10380 0.06111 0.13244 -0.12735 0.29867
|
|
200 9D+2 -0.12066 -0.07335 -0.02953 0.03052 -0.16401
|
|
201 9D-2 0.06597 -0.12066 0.00358 0.02953 -0.09469
|
|
202 10F 0 0.00675 -0.00390 0.00598 0.00345 0.00000
|
|
203 10F+1 -0.00961 0.00371 0.00151 0.00385 0.00065
|
|
204 10F-1 0.00371 -0.00532 -0.00385 0.00294 0.00112
|
|
205 10F+2 0.00574 0.01448 -0.00302 -0.00045 -0.00113
|
|
206 10F-2 0.00786 0.00574 0.00393 0.00302 -0.00065
|
|
207 10F+3 0.01476 0.02556 0.00711 -0.01232 -0.00018
|
|
208 10F-3 -0.00090 0.00052 0.01064 0.00614 0.00000
|
|
209 6 H 1S 0.00000 -0.00680 0.00000 -0.00720 0.00000
|
|
210 2S 0.00000 0.35905 0.00000 -0.25012 0.00000
|
|
211 3S 0.00000 -1.52876 0.00000 3.11242 0.00000
|
|
212 4S 0.00000 -0.12047 0.00000 0.17420 0.00000
|
|
213 5PX -0.02746 0.00000 0.01674 0.00000 0.02689
|
|
214 5PY 0.00000 0.00609 0.00000 -0.03415 0.00000
|
|
215 5PZ 0.00000 -0.00974 0.00000 -0.01811 0.00000
|
|
216 6PX 0.25570 0.00000 -0.12139 0.00000 -0.21659
|
|
217 6PY 0.00000 -0.01912 0.00000 0.30669 0.00000
|
|
218 6PZ 0.00000 0.04729 0.00000 0.15961 0.00000
|
|
219 7PX -0.75022 0.00000 -0.21721 0.00000 -0.38641
|
|
220 7PY 0.00000 -0.66567 0.00000 0.51128 0.00000
|
|
221 7PZ 0.00000 0.28791 0.00000 0.20796 0.00000
|
|
222 8D 0 0.00000 -0.00437 0.00000 -0.01195 0.00000
|
|
223 8D+1 -0.00332 0.00000 -0.02444 0.00000 0.03889
|
|
224 8D-1 0.00000 -0.02109 0.00000 -0.00495 0.00000
|
|
225 8D+2 0.00000 -0.01338 0.00000 -0.00045 0.00000
|
|
226 8D-2 0.00984 0.00000 0.00097 0.00000 -0.02568
|
|
227 9D 0 0.00000 0.06650 0.00000 0.08709 0.00000
|
|
228 9D+1 0.00118 0.00000 0.20382 0.00000 -0.34487
|
|
229 9D-1 0.00000 0.24090 0.00000 0.10204 0.00000
|
|
230 9D+2 0.00000 0.13564 0.00000 -0.02063 0.00000
|
|
231 9D-2 -0.14301 0.00000 -0.04757 0.00000 0.18938
|
|
232 10F 0 0.00000 -0.00779 0.00000 0.00690 0.00000
|
|
233 10F+1 0.00318 0.00000 0.00516 0.00000 0.00129
|
|
234 10F-1 0.00000 0.01175 0.00000 0.00374 0.00000
|
|
235 10F+2 0.00000 -0.00454 0.00000 0.00568 0.00000
|
|
236 10F-2 -0.01779 0.00000 0.00130 0.00000 -0.00131
|
|
237 10F+3 0.02951 0.00000 0.01422 0.00000 0.00018
|
|
238 10F-3 0.00000 0.00103 0.00000 0.01229 0.00000
|
|
239 7 H 1S -0.00589 0.00340 0.00623 0.00360 0.00000
|
|
240 2S 0.31094 -0.17952 0.21661 0.12506 0.00000
|
|
241 3S -1.32395 0.76438 -2.69543 -1.55621 0.00000
|
|
242 4S -0.10433 0.06023 -0.15086 -0.08710 0.00000
|
|
243 5PX -0.00229 -0.01453 0.02979 0.00754 -0.01345
|
|
244 5PY -0.01453 -0.01907 -0.00754 -0.02109 -0.02329
|
|
245 5PZ -0.00844 0.00487 0.01568 0.00906 0.00000
|
|
246 6PX 0.04958 0.11900 -0.26036 -0.08023 0.10829
|
|
247 6PY 0.11900 0.18699 0.08023 0.16772 0.18757
|
|
248 6PZ 0.04095 -0.02364 -0.13823 -0.07981 0.00000
|
|
249 7PX -0.68681 -0.03661 -0.43776 -0.12733 0.19320
|
|
250 7PY -0.03661 -0.72909 0.12733 0.29073 0.33464
|
|
251 7PZ 0.24933 -0.14395 -0.18009 -0.10398 0.00000
|
|
252 8D 0 -0.00378 0.00218 0.01035 0.00598 0.00000
|
|
253 8D+1 -0.01665 0.00769 -0.00240 0.01272 -0.01945
|
|
254 8D-1 0.00769 -0.00776 -0.01272 0.01709 -0.03368
|
|
255 8D+2 0.01006 0.00404 0.00022 -0.00084 0.02224
|
|
256 8D-2 -0.00758 0.01006 0.00058 -0.00022 0.01284
|
|
257 9D 0 0.05759 -0.03325 -0.07542 -0.04354 0.00000
|
|
258 9D+1 0.18097 -0.10380 -0.02557 -0.13244 0.17243
|
|
259 9D-1 -0.10380 0.06111 0.13244 -0.12735 0.29867
|
|
260 9D+2 -0.12066 -0.07335 -0.02953 0.03052 -0.16401
|
|
261 9D-2 0.06597 -0.12066 0.00358 0.02953 -0.09469
|
|
262 10F 0 -0.00675 0.00390 -0.00598 -0.00345 0.00000
|
|
263 10F+1 0.00961 -0.00371 -0.00151 -0.00385 -0.00065
|
|
264 10F-1 -0.00371 0.00532 0.00385 -0.00294 -0.00112
|
|
265 10F+2 -0.00574 -0.01448 0.00302 0.00045 0.00113
|
|
266 10F-2 -0.00786 -0.00574 -0.00393 -0.00302 0.00065
|
|
267 10F+3 -0.01476 -0.02556 -0.00711 0.01232 0.00018
|
|
268 10F-3 0.00090 -0.00052 -0.01064 -0.00614 0.00000
|
|
269 8 H 1S 0.00589 0.00340 -0.00623 0.00360 0.00000
|
|
270 2S -0.31094 -0.17952 -0.21661 0.12506 0.00000
|
|
271 3S 1.32395 0.76438 2.69543 -1.55621 0.00000
|
|
272 4S 0.10433 0.06023 0.15086 -0.08710 0.00000
|
|
273 5PX -0.00229 0.01453 0.02979 -0.00754 -0.01345
|
|
274 5PY 0.01453 -0.01907 0.00754 -0.02109 0.02329
|
|
275 5PZ 0.00844 0.00487 -0.01568 0.00906 0.00000
|
|
276 6PX 0.04958 -0.11900 -0.26036 0.08023 0.10829
|
|
277 6PY -0.11900 0.18699 -0.08023 0.16772 -0.18757
|
|
278 6PZ -0.04095 -0.02364 0.13823 -0.07981 0.00000
|
|
279 7PX -0.68681 0.03661 -0.43776 0.12733 0.19320
|
|
280 7PY 0.03661 -0.72909 -0.12733 0.29073 -0.33464
|
|
281 7PZ -0.24933 -0.14395 0.18009 -0.10398 0.00000
|
|
282 8D 0 0.00378 0.00218 -0.01035 0.00598 0.00000
|
|
283 8D+1 -0.01665 -0.00769 -0.00240 -0.01272 -0.01945
|
|
284 8D-1 -0.00769 -0.00776 0.01272 0.01709 0.03368
|
|
285 8D+2 -0.01006 0.00404 -0.00022 -0.00084 -0.02224
|
|
286 8D-2 -0.00758 -0.01006 0.00058 0.00022 0.01284
|
|
287 9D 0 -0.05759 -0.03325 0.07542 -0.04354 0.00000
|
|
288 9D+1 0.18097 0.10380 -0.02557 0.13244 0.17243
|
|
289 9D-1 0.10380 0.06111 -0.13244 -0.12735 -0.29867
|
|
290 9D+2 0.12066 -0.07335 0.02953 0.03052 0.16401
|
|
291 9D-2 0.06597 0.12066 0.00358 -0.02953 -0.09469
|
|
292 10F 0 0.00675 0.00390 0.00598 -0.00345 0.00000
|
|
293 10F+1 0.00961 0.00371 -0.00151 0.00385 -0.00065
|
|
294 10F-1 0.00371 0.00532 -0.00385 -0.00294 0.00112
|
|
295 10F+2 0.00574 -0.01448 -0.00302 0.00045 -0.00113
|
|
296 10F-2 -0.00786 0.00574 -0.00393 0.00302 0.00065
|
|
297 10F+3 -0.01476 0.02556 -0.00711 -0.01232 0.00018
|
|
298 10F-3 -0.00090 -0.00052 0.01064 -0.00614 0.00000
|
|
131 132 133 134 135
|
|
(A1U)--V (EU)--V (EU)--V (A1G)--V (A2U)--V
|
|
Eigenvalues -- 2.46405 2.47253 2.47253 2.48410 2.50066
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 -0.02827 0.00467
|
|
2 2S 0.00000 0.00000 0.00000 0.00193 0.00815
|
|
3 3S 0.00000 0.00000 0.00000 -0.34926 0.07024
|
|
4 4S 0.00000 0.00000 0.00000 -4.61449 0.93324
|
|
5 5S 0.00000 0.00000 0.00000 10.68852 -1.87389
|
|
6 6S 0.00000 0.00000 0.00000 1.02096 -1.36905
|
|
7 7PX 0.00000 0.00000 -0.23357 0.00000 0.00000
|
|
8 7PY 0.00000 0.23357 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 -0.05478 -0.00523
|
|
10 8PX 0.00000 0.00000 -0.06697 0.00000 0.00000
|
|
11 8PY 0.00000 0.06697 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.00952 -0.01031
|
|
13 9PX 0.00000 0.00000 0.86187 0.00000 0.00000
|
|
14 9PY 0.00000 -0.86187 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.11529 -0.12410
|
|
16 10PX 0.00000 0.00000 6.04064 0.00000 0.00000
|
|
17 10PY 0.00000 -6.04064 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 2.00752 2.57067
|
|
19 11PX 0.00000 0.00000 0.06929 0.00000 0.00000
|
|
20 11PY 0.00000 -0.06929 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.36105 0.45380
|
|
22 12D 0 0.00000 0.00000 0.00000 -1.54104 -1.25932
|
|
23 12D+1 0.00000 0.00000 1.08774 0.00000 0.00000
|
|
24 12D-1 0.00000 -1.08774 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 1.45333 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 -1.45333 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 -1.43824 -1.34261
|
|
28 13D+1 0.00000 0.00000 1.93579 0.00000 0.00000
|
|
29 13D-1 0.00000 -1.93579 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 2.93484 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 -2.93484 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.35814 0.61541
|
|
33 14D+1 0.00000 0.00000 -0.55714 0.00000 0.00000
|
|
34 14D-1 0.00000 0.55714 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 -0.86275 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.86275 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 -0.46583 1.25518
|
|
38 15F+1 0.00000 0.00000 -0.60759 0.00000 0.00000
|
|
39 15F-1 0.00000 0.60759 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 1.57135 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 -1.57135 0.00000 0.00000
|
|
42 15F+3 0.88715 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 -2.24368 -0.49243
|
|
44 16F 0 0.00000 0.00000 0.00000 -0.31155 -0.40551
|
|
45 16F+1 0.00000 0.00000 0.19621 0.00000 0.00000
|
|
46 16F-1 0.00000 -0.19621 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 -0.10624 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.10624 0.00000 0.00000
|
|
49 16F+3 -0.20714 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.47011 0.23363
|
|
51 17G 0 0.00000 0.00000 0.00000 0.41653 0.15613
|
|
52 17G+1 0.00000 0.00000 -0.28372 0.00000 0.00000
|
|
53 17G-1 0.00000 0.28372 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 -0.19523 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.19523 0.00000 0.00000
|
|
56 17G+3 0.82436 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 -0.12179 0.36895
|
|
58 17G+4 0.00000 -0.27857 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 -0.27857 0.00000 0.00000
|
|
60 2 Si 1S 0.00000 0.00000 0.00000 -0.02827 -0.00467
|
|
61 2S 0.00000 0.00000 0.00000 0.00193 -0.00815
|
|
62 3S 0.00000 0.00000 0.00000 -0.34926 -0.07024
|
|
63 4S 0.00000 0.00000 0.00000 -4.61449 -0.93324
|
|
64 5S 0.00000 0.00000 0.00000 10.68852 1.87389
|
|
65 6S 0.00000 0.00000 0.00000 1.02096 1.36905
|
|
66 7PX 0.00000 0.00000 -0.23357 0.00000 0.00000
|
|
67 7PY 0.00000 0.23357 0.00000 0.00000 0.00000
|
|
68 7PZ 0.00000 0.00000 0.00000 0.05478 -0.00523
|
|
69 8PX 0.00000 0.00000 -0.06697 0.00000 0.00000
|
|
70 8PY 0.00000 0.06697 0.00000 0.00000 0.00000
|
|
71 8PZ 0.00000 0.00000 0.00000 0.00952 -0.01031
|
|
72 9PX 0.00000 0.00000 0.86187 0.00000 0.00000
|
|
73 9PY 0.00000 -0.86187 0.00000 0.00000 0.00000
|
|
74 9PZ 0.00000 0.00000 0.00000 -0.11529 -0.12410
|
|
75 10PX 0.00000 0.00000 6.04064 0.00000 0.00000
|
|
76 10PY 0.00000 -6.04064 0.00000 0.00000 0.00000
|
|
77 10PZ 0.00000 0.00000 0.00000 -2.00752 2.57067
|
|
78 11PX 0.00000 0.00000 0.06929 0.00000 0.00000
|
|
79 11PY 0.00000 -0.06929 0.00000 0.00000 0.00000
|
|
80 11PZ 0.00000 0.00000 0.00000 -0.36105 0.45380
|
|
81 12D 0 0.00000 0.00000 0.00000 -1.54104 1.25932
|
|
82 12D+1 0.00000 0.00000 -1.08774 0.00000 0.00000
|
|
83 12D-1 0.00000 1.08774 0.00000 0.00000 0.00000
|
|
84 12D+2 0.00000 -1.45333 0.00000 0.00000 0.00000
|
|
85 12D-2 0.00000 0.00000 1.45333 0.00000 0.00000
|
|
86 13D 0 0.00000 0.00000 0.00000 -1.43824 1.34261
|
|
87 13D+1 0.00000 0.00000 -1.93579 0.00000 0.00000
|
|
88 13D-1 0.00000 1.93579 0.00000 0.00000 0.00000
|
|
89 13D+2 0.00000 -2.93484 0.00000 0.00000 0.00000
|
|
90 13D-2 0.00000 0.00000 2.93484 0.00000 0.00000
|
|
91 14D 0 0.00000 0.00000 0.00000 0.35814 -0.61541
|
|
92 14D+1 0.00000 0.00000 0.55714 0.00000 0.00000
|
|
93 14D-1 0.00000 -0.55714 0.00000 0.00000 0.00000
|
|
94 14D+2 0.00000 0.86275 0.00000 0.00000 0.00000
|
|
95 14D-2 0.00000 0.00000 -0.86275 0.00000 0.00000
|
|
96 15F 0 0.00000 0.00000 0.00000 0.46583 1.25518
|
|
97 15F+1 0.00000 0.00000 -0.60759 0.00000 0.00000
|
|
98 15F-1 0.00000 0.60759 0.00000 0.00000 0.00000
|
|
99 15F+2 0.00000 1.57135 0.00000 0.00000 0.00000
|
|
100 15F-2 0.00000 0.00000 -1.57135 0.00000 0.00000
|
|
101 15F+3 0.88715 0.00000 0.00000 0.00000 0.00000
|
|
102 15F-3 0.00000 0.00000 0.00000 2.24368 -0.49243
|
|
103 16F 0 0.00000 0.00000 0.00000 0.31155 -0.40551
|
|
104 16F+1 0.00000 0.00000 0.19621 0.00000 0.00000
|
|
105 16F-1 0.00000 -0.19621 0.00000 0.00000 0.00000
|
|
106 16F+2 0.00000 -0.10624 0.00000 0.00000 0.00000
|
|
107 16F-2 0.00000 0.00000 0.10624 0.00000 0.00000
|
|
108 16F+3 -0.20714 0.00000 0.00000 0.00000 0.00000
|
|
109 16F-3 0.00000 0.00000 0.00000 -0.47011 0.23363
|
|
110 17G 0 0.00000 0.00000 0.00000 0.41653 -0.15613
|
|
111 17G+1 0.00000 0.00000 0.28372 0.00000 0.00000
|
|
112 17G-1 0.00000 -0.28372 0.00000 0.00000 0.00000
|
|
113 17G+2 0.00000 0.19523 0.00000 0.00000 0.00000
|
|
114 17G-2 0.00000 0.00000 -0.19523 0.00000 0.00000
|
|
115 17G+3 -0.82436 0.00000 0.00000 0.00000 0.00000
|
|
116 17G-3 0.00000 0.00000 0.00000 -0.12179 -0.36895
|
|
117 17G+4 0.00000 0.27857 0.00000 0.00000 0.00000
|
|
118 17G-4 0.00000 0.00000 0.27857 0.00000 0.00000
|
|
119 3 H 1S 0.00000 -0.02178 0.00000 0.00130 -0.00449
|
|
120 2S 0.00000 -0.23288 0.00000 0.22140 0.30957
|
|
121 3S 0.00000 6.51106 0.00000 -3.94340 -0.61057
|
|
122 4S 0.00000 0.73844 0.00000 -0.32966 -0.02026
|
|
123 5PX 0.02143 0.00000 0.00218 0.00000 0.00000
|
|
124 5PY 0.00000 0.06021 0.00000 -0.03613 0.00593
|
|
125 5PZ 0.00000 0.01512 0.00000 0.01581 -0.00856
|
|
126 6PX -0.22227 0.00000 -0.01898 0.00000 0.00000
|
|
127 6PY 0.00000 -0.47983 0.00000 0.30724 -0.03947
|
|
128 6PZ 0.00000 -0.11467 0.00000 -0.13065 0.03746
|
|
129 7PX 0.76641 0.00000 0.30258 0.00000 0.00000
|
|
130 7PY 0.00000 -1.95527 0.00000 0.78878 0.01939
|
|
131 7PZ 0.00000 -0.71956 0.00000 1.00502 0.43789
|
|
132 8D 0 0.00000 0.00042 0.00000 0.00582 0.02575
|
|
133 8D+1 -0.01579 0.00000 -0.01172 0.00000 0.00000
|
|
134 8D-1 0.00000 -0.01166 0.00000 0.00162 -0.01406
|
|
135 8D+2 0.00000 0.00556 0.00000 0.00557 -0.01671
|
|
136 8D-2 0.03029 0.00000 -0.00487 0.00000 0.00000
|
|
137 9D 0 0.00000 -0.06565 0.00000 -0.06125 -0.26602
|
|
138 9D+1 0.08236 0.00000 0.10775 0.00000 0.00000
|
|
139 9D-1 0.00000 0.24947 0.00000 -0.06562 0.09823
|
|
140 9D+2 0.00000 -0.21904 0.00000 -0.00543 0.11664
|
|
141 9D-2 -0.31982 0.00000 0.02572 0.00000 0.00000
|
|
142 10F 0 0.00000 0.00168 0.00000 0.00049 -0.00065
|
|
143 10F+1 -0.00433 0.00000 -0.00094 0.00000 0.00000
|
|
144 10F-1 0.00000 -0.00032 0.00000 0.01731 0.01770
|
|
145 10F+2 0.00000 0.00478 0.00000 -0.00720 -0.00951
|
|
146 10F-2 0.01120 0.00000 0.00060 0.00000 0.00000
|
|
147 10F+3 -0.02982 0.00000 -0.01003 0.00000 0.00000
|
|
148 10F-3 0.00000 -0.00463 0.00000 -0.00162 0.00714
|
|
149 4 H 1S 0.00000 0.01089 -0.01886 0.00130 -0.00449
|
|
150 2S 0.00000 0.11644 -0.20168 0.22140 0.30957
|
|
151 3S 0.00000 -3.25553 5.63875 -3.94340 -0.61057
|
|
152 4S 0.00000 -0.36922 0.63951 -0.32966 -0.02026
|
|
153 5PX -0.01072 0.02701 -0.04461 0.03129 -0.00513
|
|
154 5PY 0.01856 0.01342 -0.02701 0.01807 -0.00296
|
|
155 5PZ 0.00000 -0.00756 0.01310 0.01581 -0.00856
|
|
156 6PX 0.11114 -0.21599 0.35513 -0.26607 0.03419
|
|
157 6PY -0.19249 -0.10572 0.21599 -0.15362 0.01974
|
|
158 6PZ 0.00000 0.05734 -0.09931 -0.13065 0.03746
|
|
159 7PX -0.38321 -0.71563 1.54210 -0.68310 -0.01679
|
|
160 7PY 0.66373 -0.71576 0.71563 -0.39439 -0.00969
|
|
161 7PZ 0.00000 0.35978 -0.62316 1.00502 0.43789
|
|
162 8D 0 0.00000 -0.00021 0.00036 0.00582 0.02575
|
|
163 8D+1 0.00790 -0.01012 0.00582 -0.00140 0.01218
|
|
164 8D-1 -0.01368 0.00587 0.01012 -0.00081 0.00703
|
|
165 8D+2 0.02623 0.00504 -0.00030 -0.00279 0.00836
|
|
166 8D-2 -0.01514 0.00030 -0.00539 -0.00483 0.01447
|
|
167 9D 0 0.00000 0.03282 -0.05685 -0.06125 -0.26602
|
|
168 9D+1 -0.04118 0.15468 -0.16016 0.05683 -0.08507
|
|
169 9D-1 0.07132 -0.01845 -0.15468 0.03281 -0.04912
|
|
170 9D+2 -0.27698 -0.07405 0.08371 0.00272 -0.05832
|
|
171 9D-2 0.15991 -0.08371 0.17071 0.00471 -0.10102
|
|
172 10F 0 0.00000 -0.00084 0.00146 0.00049 -0.00065
|
|
173 10F+1 0.00217 -0.00055 0.00001 -0.01499 -0.01533
|
|
174 10F-1 -0.00375 0.00062 0.00055 -0.00865 -0.00885
|
|
175 10F+2 0.00970 0.00074 -0.00233 0.00360 0.00476
|
|
176 10F-2 -0.00560 0.00233 -0.00343 0.00624 0.00824
|
|
177 10F+3 -0.02982 0.00868 0.00501 0.00000 0.00000
|
|
178 10F-3 0.00000 0.00232 -0.00401 -0.00162 0.00714
|
|
179 5 H 1S 0.00000 0.01089 0.01886 0.00130 -0.00449
|
|
180 2S 0.00000 0.11644 0.20168 0.22140 0.30957
|
|
181 3S 0.00000 -3.25553 -5.63875 -3.94340 -0.61057
|
|
182 4S 0.00000 -0.36922 -0.63951 -0.32966 -0.02026
|
|
183 5PX -0.01072 -0.02701 -0.04461 -0.03129 0.00513
|
|
184 5PY -0.01856 0.01342 0.02701 0.01807 -0.00296
|
|
185 5PZ 0.00000 -0.00756 -0.01310 0.01581 -0.00856
|
|
186 6PX 0.11114 0.21599 0.35513 0.26607 -0.03419
|
|
187 6PY 0.19249 -0.10572 -0.21599 -0.15362 0.01974
|
|
188 6PZ 0.00000 0.05734 0.09931 -0.13065 0.03746
|
|
189 7PX -0.38321 0.71563 1.54210 0.68310 0.01679
|
|
190 7PY -0.66373 -0.71576 -0.71563 -0.39439 -0.00969
|
|
191 7PZ 0.00000 0.35978 0.62316 1.00502 0.43789
|
|
192 8D 0 0.00000 -0.00021 -0.00036 0.00582 0.02575
|
|
193 8D+1 0.00790 0.01012 0.00582 0.00140 -0.01218
|
|
194 8D-1 0.01368 0.00587 -0.01012 -0.00081 0.00703
|
|
195 8D+2 -0.02623 0.00504 0.00030 -0.00279 0.00836
|
|
196 8D-2 -0.01514 -0.00030 -0.00539 0.00483 -0.01447
|
|
197 9D 0 0.00000 0.03282 0.05685 -0.06125 -0.26602
|
|
198 9D+1 -0.04118 -0.15468 -0.16016 -0.05683 0.08507
|
|
199 9D-1 -0.07132 -0.01845 0.15468 0.03281 -0.04912
|
|
200 9D+2 0.27698 -0.07405 -0.08371 0.00272 -0.05832
|
|
201 9D-2 0.15991 0.08371 0.17071 -0.00471 0.10102
|
|
202 10F 0 0.00000 -0.00084 -0.00146 0.00049 -0.00065
|
|
203 10F+1 0.00217 0.00055 0.00001 0.01499 0.01533
|
|
204 10F-1 0.00375 0.00062 -0.00055 -0.00865 -0.00885
|
|
205 10F+2 -0.00970 0.00074 0.00233 0.00360 0.00476
|
|
206 10F-2 -0.00560 -0.00233 -0.00343 -0.00624 -0.00824
|
|
207 10F+3 -0.02982 -0.00868 0.00501 0.00000 0.00000
|
|
208 10F-3 0.00000 0.00232 0.00401 -0.00162 0.00714
|
|
209 6 H 1S 0.00000 0.02178 0.00000 0.00130 0.00449
|
|
210 2S 0.00000 0.23288 0.00000 0.22140 -0.30957
|
|
211 3S 0.00000 -6.51106 0.00000 -3.94340 0.61057
|
|
212 4S 0.00000 -0.73844 0.00000 -0.32966 0.02026
|
|
213 5PX 0.02143 0.00000 0.00218 0.00000 0.00000
|
|
214 5PY 0.00000 0.06021 0.00000 0.03613 0.00593
|
|
215 5PZ 0.00000 0.01512 0.00000 -0.01581 -0.00856
|
|
216 6PX -0.22227 0.00000 -0.01898 0.00000 0.00000
|
|
217 6PY 0.00000 -0.47983 0.00000 -0.30724 -0.03947
|
|
218 6PZ 0.00000 -0.11467 0.00000 0.13065 0.03746
|
|
219 7PX 0.76641 0.00000 0.30258 0.00000 0.00000
|
|
220 7PY 0.00000 -1.95527 0.00000 -0.78878 0.01939
|
|
221 7PZ 0.00000 -0.71956 0.00000 -1.00502 0.43789
|
|
222 8D 0 0.00000 -0.00042 0.00000 0.00582 -0.02575
|
|
223 8D+1 0.01579 0.00000 0.01172 0.00000 0.00000
|
|
224 8D-1 0.00000 0.01166 0.00000 0.00162 0.01406
|
|
225 8D+2 0.00000 -0.00556 0.00000 0.00557 0.01671
|
|
226 8D-2 -0.03029 0.00000 0.00487 0.00000 0.00000
|
|
227 9D 0 0.00000 0.06565 0.00000 -0.06125 0.26602
|
|
228 9D+1 -0.08236 0.00000 -0.10775 0.00000 0.00000
|
|
229 9D-1 0.00000 -0.24947 0.00000 -0.06562 -0.09823
|
|
230 9D+2 0.00000 0.21904 0.00000 -0.00543 -0.11664
|
|
231 9D-2 0.31982 0.00000 -0.02572 0.00000 0.00000
|
|
232 10F 0 0.00000 0.00168 0.00000 -0.00049 -0.00065
|
|
233 10F+1 -0.00433 0.00000 -0.00094 0.00000 0.00000
|
|
234 10F-1 0.00000 -0.00032 0.00000 -0.01731 0.01770
|
|
235 10F+2 0.00000 0.00478 0.00000 0.00720 -0.00951
|
|
236 10F-2 0.01120 0.00000 0.00060 0.00000 0.00000
|
|
237 10F+3 -0.02982 0.00000 -0.01003 0.00000 0.00000
|
|
238 10F-3 0.00000 -0.00463 0.00000 0.00162 0.00714
|
|
239 7 H 1S 0.00000 -0.01089 -0.01886 0.00130 0.00449
|
|
240 2S 0.00000 -0.11644 -0.20168 0.22140 -0.30957
|
|
241 3S 0.00000 3.25553 5.63875 -3.94340 0.61057
|
|
242 4S 0.00000 0.36922 0.63951 -0.32966 0.02026
|
|
243 5PX -0.01072 -0.02701 -0.04461 0.03129 0.00513
|
|
244 5PY -0.01856 0.01342 0.02701 -0.01807 -0.00296
|
|
245 5PZ 0.00000 -0.00756 -0.01310 -0.01581 -0.00856
|
|
246 6PX 0.11114 0.21599 0.35513 -0.26607 -0.03419
|
|
247 6PY 0.19249 -0.10572 -0.21599 0.15362 0.01974
|
|
248 6PZ 0.00000 0.05734 0.09931 0.13065 0.03746
|
|
249 7PX -0.38321 0.71563 1.54210 -0.68310 0.01679
|
|
250 7PY -0.66373 -0.71576 -0.71563 0.39439 -0.00969
|
|
251 7PZ 0.00000 0.35978 0.62316 -1.00502 0.43789
|
|
252 8D 0 0.00000 0.00021 0.00036 0.00582 -0.02575
|
|
253 8D+1 -0.00790 -0.01012 -0.00582 0.00140 0.01218
|
|
254 8D-1 -0.01368 -0.00587 0.01012 -0.00081 -0.00703
|
|
255 8D+2 0.02623 -0.00504 -0.00030 -0.00279 -0.00836
|
|
256 8D-2 0.01514 0.00030 0.00539 0.00483 0.01447
|
|
257 9D 0 0.00000 -0.03282 -0.05685 -0.06125 0.26602
|
|
258 9D+1 0.04118 0.15468 0.16016 -0.05683 -0.08507
|
|
259 9D-1 0.07132 0.01845 -0.15468 0.03281 0.04912
|
|
260 9D+2 -0.27698 0.07405 0.08371 0.00272 0.05832
|
|
261 9D-2 -0.15991 -0.08371 -0.17071 -0.00471 -0.10102
|
|
262 10F 0 0.00000 -0.00084 -0.00146 -0.00049 -0.00065
|
|
263 10F+1 0.00217 0.00055 0.00001 -0.01499 0.01533
|
|
264 10F-1 0.00375 0.00062 -0.00055 0.00865 -0.00885
|
|
265 10F+2 -0.00970 0.00074 0.00233 -0.00360 0.00476
|
|
266 10F-2 -0.00560 -0.00233 -0.00343 0.00624 -0.00824
|
|
267 10F+3 -0.02982 -0.00868 0.00501 0.00000 0.00000
|
|
268 10F-3 0.00000 0.00232 0.00401 0.00162 0.00714
|
|
269 8 H 1S 0.00000 -0.01089 0.01886 0.00130 0.00449
|
|
270 2S 0.00000 -0.11644 0.20168 0.22140 -0.30957
|
|
271 3S 0.00000 3.25553 -5.63875 -3.94340 0.61057
|
|
272 4S 0.00000 0.36922 -0.63951 -0.32966 0.02026
|
|
273 5PX -0.01072 0.02701 -0.04461 -0.03129 -0.00513
|
|
274 5PY 0.01856 0.01342 -0.02701 -0.01807 -0.00296
|
|
275 5PZ 0.00000 -0.00756 0.01310 -0.01581 -0.00856
|
|
276 6PX 0.11114 -0.21599 0.35513 0.26607 0.03419
|
|
277 6PY -0.19249 -0.10572 0.21599 0.15362 0.01974
|
|
278 6PZ 0.00000 0.05734 -0.09931 0.13065 0.03746
|
|
279 7PX -0.38321 -0.71563 1.54210 0.68310 -0.01679
|
|
280 7PY 0.66373 -0.71576 0.71563 0.39439 -0.00969
|
|
281 7PZ 0.00000 0.35978 -0.62316 -1.00502 0.43789
|
|
282 8D 0 0.00000 0.00021 -0.00036 0.00582 -0.02575
|
|
283 8D+1 -0.00790 0.01012 -0.00582 -0.00140 -0.01218
|
|
284 8D-1 0.01368 -0.00587 -0.01012 -0.00081 -0.00703
|
|
285 8D+2 -0.02623 -0.00504 0.00030 -0.00279 -0.00836
|
|
286 8D-2 0.01514 -0.00030 0.00539 -0.00483 -0.01447
|
|
287 9D 0 0.00000 -0.03282 0.05685 -0.06125 0.26602
|
|
288 9D+1 0.04118 -0.15468 0.16016 0.05683 0.08507
|
|
289 9D-1 -0.07132 0.01845 0.15468 0.03281 0.04912
|
|
290 9D+2 0.27698 0.07405 -0.08371 0.00272 0.05832
|
|
291 9D-2 -0.15991 0.08371 -0.17071 0.00471 0.10102
|
|
292 10F 0 0.00000 -0.00084 0.00146 -0.00049 -0.00065
|
|
293 10F+1 0.00217 -0.00055 0.00001 0.01499 -0.01533
|
|
294 10F-1 -0.00375 0.00062 0.00055 0.00865 -0.00885
|
|
295 10F+2 0.00970 0.00074 -0.00233 -0.00360 0.00476
|
|
296 10F-2 -0.00560 0.00233 -0.00343 -0.00624 0.00824
|
|
297 10F+3 -0.02982 0.00868 0.00501 0.00000 0.00000
|
|
298 10F-3 0.00000 0.00232 -0.00401 0.00162 0.00714
|
|
136 137 138 139 140
|
|
(A2G)--V (EU)--V (EU)--V (EG)--V (EG)--V
|
|
Eigenvalues -- 2.56127 2.56676 2.56676 2.57807 2.57807
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 -0.11223 0.00000 -0.22656 0.00000
|
|
8 7PY 0.00000 0.00000 -0.11223 0.00000 -0.22656
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 -0.04610 0.00000 -0.09198 0.00000
|
|
11 8PY 0.00000 0.00000 -0.04610 0.00000 -0.09198
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.73383 0.00000 0.96681 0.00000
|
|
14 9PY 0.00000 0.00000 0.73383 0.00000 0.96681
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.60030 0.00000 6.95221 0.00000
|
|
17 10PY 0.00000 0.00000 0.60030 0.00000 6.95221
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 -0.07140 0.00000 0.33514 0.00000
|
|
20 11PY 0.00000 0.00000 -0.07140 0.00000 0.33514
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 -0.37160 0.00000 -0.49126 0.00000
|
|
24 12D-1 0.00000 0.00000 -0.37160 0.00000 -0.49126
|
|
25 12D+2 0.00000 0.00000 0.55102 0.00000 -0.85448
|
|
26 12D-2 0.00000 0.55102 0.00000 -0.85448 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.68534 0.00000 1.98068 0.00000
|
|
29 13D-1 0.00000 0.00000 0.68534 0.00000 1.98068
|
|
30 13D+2 0.00000 0.00000 -0.57255 0.00000 -2.97068
|
|
31 13D-2 0.00000 -0.57255 0.00000 -2.97068 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 -0.12365 0.00000 -0.36508 0.00000
|
|
34 14D-1 0.00000 0.00000 -0.12365 0.00000 -0.36508
|
|
35 14D+2 0.00000 0.00000 0.10636 0.00000 0.77701
|
|
36 14D-2 0.00000 0.10636 0.00000 0.77701 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.18404 0.00000 0.41414 0.00000
|
|
39 15F-1 0.00000 0.00000 0.18404 0.00000 0.41414
|
|
40 15F+2 0.00000 0.00000 0.83592 0.00000 -0.56181
|
|
41 15F-2 0.00000 0.83592 0.00000 -0.56181 0.00000
|
|
42 15F+3 1.34699 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 -0.26945 0.00000 -0.35682 0.00000
|
|
46 16F-1 0.00000 0.00000 -0.26945 0.00000 -0.35682
|
|
47 16F+2 0.00000 0.00000 -0.53328 0.00000 -0.39981
|
|
48 16F-2 0.00000 -0.53328 0.00000 -0.39981 0.00000
|
|
49 16F+3 -0.36123 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 -0.12939 0.00000 -0.41233 0.00000
|
|
53 17G-1 0.00000 0.00000 -0.12939 0.00000 -0.41233
|
|
54 17G+2 0.00000 0.00000 0.16318 0.00000 0.20298
|
|
55 17G-2 0.00000 0.16318 0.00000 0.20298 0.00000
|
|
56 17G+3 0.74569 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.52612 0.00000 0.43038
|
|
59 17G-4 0.00000 -0.52612 0.00000 -0.43038 0.00000
|
|
60 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 7PX 0.00000 -0.11223 0.00000 0.22656 0.00000
|
|
67 7PY 0.00000 0.00000 -0.11223 0.00000 0.22656
|
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 8PX 0.00000 -0.04610 0.00000 0.09198 0.00000
|
|
70 8PY 0.00000 0.00000 -0.04610 0.00000 0.09198
|
|
71 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 9PX 0.00000 0.73383 0.00000 -0.96681 0.00000
|
|
73 9PY 0.00000 0.00000 0.73383 0.00000 -0.96681
|
|
74 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 10PX 0.00000 0.60030 0.00000 -6.95221 0.00000
|
|
76 10PY 0.00000 0.00000 0.60030 0.00000 -6.95221
|
|
77 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 11PX 0.00000 -0.07140 0.00000 -0.33514 0.00000
|
|
79 11PY 0.00000 0.00000 -0.07140 0.00000 -0.33514
|
|
80 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 12D+1 0.00000 0.37160 0.00000 -0.49126 0.00000
|
|
83 12D-1 0.00000 0.00000 0.37160 0.00000 -0.49126
|
|
84 12D+2 0.00000 0.00000 -0.55102 0.00000 -0.85448
|
|
85 12D-2 0.00000 -0.55102 0.00000 -0.85448 0.00000
|
|
86 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 13D+1 0.00000 -0.68534 0.00000 1.98068 0.00000
|
|
88 13D-1 0.00000 0.00000 -0.68534 0.00000 1.98068
|
|
89 13D+2 0.00000 0.00000 0.57255 0.00000 -2.97068
|
|
90 13D-2 0.00000 0.57255 0.00000 -2.97068 0.00000
|
|
91 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14D+1 0.00000 0.12365 0.00000 -0.36508 0.00000
|
|
93 14D-1 0.00000 0.00000 0.12365 0.00000 -0.36508
|
|
94 14D+2 0.00000 0.00000 -0.10636 0.00000 0.77701
|
|
95 14D-2 0.00000 -0.10636 0.00000 0.77701 0.00000
|
|
96 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 15F+1 0.00000 0.18404 0.00000 -0.41414 0.00000
|
|
98 15F-1 0.00000 0.00000 0.18404 0.00000 -0.41414
|
|
99 15F+2 0.00000 0.00000 0.83592 0.00000 0.56181
|
|
100 15F-2 0.00000 0.83592 0.00000 0.56181 0.00000
|
|
101 15F+3 -1.34699 0.00000 0.00000 0.00000 0.00000
|
|
102 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 16F+1 0.00000 -0.26945 0.00000 0.35682 0.00000
|
|
105 16F-1 0.00000 0.00000 -0.26945 0.00000 0.35682
|
|
106 16F+2 0.00000 0.00000 -0.53328 0.00000 0.39981
|
|
107 16F-2 0.00000 -0.53328 0.00000 0.39981 0.00000
|
|
108 16F+3 0.36123 0.00000 0.00000 0.00000 0.00000
|
|
109 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 17G+1 0.00000 0.12939 0.00000 -0.41233 0.00000
|
|
112 17G-1 0.00000 0.00000 0.12939 0.00000 -0.41233
|
|
113 17G+2 0.00000 0.00000 -0.16318 0.00000 0.20298
|
|
114 17G-2 0.00000 -0.16318 0.00000 0.20298 0.00000
|
|
115 17G+3 0.74569 0.00000 0.00000 0.00000 0.00000
|
|
116 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 17G+4 0.00000 0.00000 -0.52612 0.00000 0.43038
|
|
118 17G-4 0.00000 0.52612 0.00000 -0.43038 0.00000
|
|
119 3 H 1S 0.00000 0.00000 0.01157 0.00000 0.02113
|
|
120 2S 0.00000 0.00000 -0.29534 0.00000 0.15438
|
|
121 3S 0.00000 0.00000 -0.19306 0.00000 -5.97355
|
|
122 4S 0.00000 0.00000 -0.22503 0.00000 -0.93948
|
|
123 5PX 0.03331 -0.02320 0.00000 -0.02041 0.00000
|
|
124 5PY 0.00000 0.00000 0.00786 0.00000 -0.02530
|
|
125 5PZ 0.00000 0.00000 0.00852 0.00000 0.00531
|
|
126 6PX -0.30377 0.21824 0.00000 0.16009 0.00000
|
|
127 6PY 0.00000 0.00000 -0.11391 0.00000 0.13831
|
|
128 6PZ 0.00000 0.00000 -0.12012 0.00000 -0.08848
|
|
129 7PX 1.00171 -0.66928 0.00000 -0.19942 0.00000
|
|
130 7PY 0.00000 0.00000 0.75941 0.00000 2.59079
|
|
131 7PZ 0.00000 0.00000 0.61546 0.00000 1.25701
|
|
132 8D 0 0.00000 0.00000 0.01795 0.00000 0.00119
|
|
133 8D+1 -0.00079 0.01925 0.00000 0.01069 0.00000
|
|
134 8D-1 0.00000 0.00000 0.00462 0.00000 0.01184
|
|
135 8D+2 0.00000 0.00000 -0.03687 0.00000 -0.03520
|
|
136 8D-2 0.03090 -0.01689 0.00000 -0.01655 0.00000
|
|
137 9D 0 0.00000 0.00000 -0.12544 0.00000 0.07874
|
|
138 9D+1 -0.04019 -0.16628 0.00000 -0.09351 0.00000
|
|
139 9D-1 0.00000 0.00000 -0.13825 0.00000 -0.26637
|
|
140 9D+2 0.00000 0.00000 0.41227 0.00000 0.52206
|
|
141 9D-2 -0.33579 0.18873 0.00000 0.14648 0.00000
|
|
142 10F 0 0.00000 0.00000 -0.01354 0.00000 -0.01042
|
|
143 10F+1 -0.00067 0.00935 0.00000 0.00384 0.00000
|
|
144 10F-1 0.00000 0.00000 0.01117 0.00000 0.00547
|
|
145 10F+2 0.00000 0.00000 -0.01367 0.00000 -0.02033
|
|
146 10F-2 0.01274 -0.00828 0.00000 0.00099 0.00000
|
|
147 10F+3 -0.02505 0.01569 0.00000 -0.00196 0.00000
|
|
148 10F-3 0.00000 0.00000 -0.01393 0.00000 -0.01214
|
|
149 4 H 1S 0.00000 -0.01002 -0.00579 -0.01830 -0.01057
|
|
150 2S 0.00000 0.25578 0.14767 -0.13370 -0.07719
|
|
151 3S 0.00000 0.16719 0.09653 5.17325 2.98677
|
|
152 4S 0.00000 0.19488 0.11251 0.81361 0.46974
|
|
153 5PX -0.01666 0.00009 0.01345 -0.02408 -0.00212
|
|
154 5PY 0.02885 0.01345 -0.01544 -0.00212 -0.02164
|
|
155 5PZ 0.00000 -0.00738 -0.00426 -0.00460 -0.00266
|
|
156 6PX 0.15189 -0.03087 -0.14382 0.14376 -0.00943
|
|
157 6PY -0.26307 -0.14382 0.13520 -0.00943 0.15465
|
|
158 6PZ 0.00000 0.10403 0.06006 0.07662 0.04424
|
|
159 7PX -0.50085 0.40224 0.61864 1.89323 1.20819
|
|
160 7PY 0.86750 0.61864 -0.31211 1.20819 0.49813
|
|
161 7PZ 0.00000 -0.53300 -0.30773 -1.08860 -0.62851
|
|
162 8D 0 0.00000 -0.01555 -0.00898 -0.00103 -0.00060
|
|
163 8D+1 0.00040 0.00828 -0.00634 0.01155 0.00050
|
|
164 8D-1 -0.00069 -0.00634 0.01559 0.00050 0.01097
|
|
165 8D+2 0.02676 -0.00865 -0.02189 -0.00808 -0.02121
|
|
166 8D-2 -0.01545 -0.03188 -0.00865 -0.03054 -0.00808
|
|
167 9D 0 0.00000 0.10863 0.06272 -0.06819 -0.03937
|
|
168 9D+1 0.02009 -0.14525 0.01214 -0.22316 -0.07485
|
|
169 9D-1 -0.03480 0.01214 -0.15927 -0.07485 -0.13672
|
|
170 9D+2 -0.29081 0.09679 0.24462 0.16263 0.24037
|
|
171 9D-2 0.16790 0.35638 0.09679 0.42816 0.16263
|
|
172 10F 0 0.00000 0.01173 0.00677 0.00903 0.00521
|
|
173 10F+1 0.00033 0.01072 0.00079 0.00506 0.00071
|
|
174 10F-1 -0.00058 0.00079 0.00980 0.00071 0.00425
|
|
175 10F+2 0.01103 -0.00233 -0.00963 -0.00923 -0.00434
|
|
176 10F-2 -0.00637 -0.01232 -0.00233 -0.01500 -0.00923
|
|
177 10F+3 -0.02505 -0.00784 0.01359 0.00098 -0.00170
|
|
178 10F-3 0.00000 0.01206 0.00696 0.01051 0.00607
|
|
179 5 H 1S 0.00000 0.01002 -0.00579 0.01830 -0.01057
|
|
180 2S 0.00000 -0.25578 0.14767 0.13370 -0.07719
|
|
181 3S 0.00000 -0.16719 0.09653 -5.17325 2.98677
|
|
182 4S 0.00000 -0.19488 0.11251 -0.81361 0.46974
|
|
183 5PX -0.01666 0.00009 -0.01345 -0.02408 0.00212
|
|
184 5PY -0.02885 -0.01345 -0.01544 0.00212 -0.02164
|
|
185 5PZ 0.00000 0.00738 -0.00426 0.00460 -0.00266
|
|
186 6PX 0.15189 -0.03087 0.14382 0.14376 0.00943
|
|
187 6PY 0.26307 0.14382 0.13520 0.00943 0.15465
|
|
188 6PZ 0.00000 -0.10403 0.06006 -0.07662 0.04424
|
|
189 7PX -0.50085 0.40224 -0.61864 1.89323 -1.20819
|
|
190 7PY -0.86750 -0.61864 -0.31211 -1.20819 0.49813
|
|
191 7PZ 0.00000 0.53300 -0.30773 1.08860 -0.62851
|
|
192 8D 0 0.00000 0.01555 -0.00898 0.00103 -0.00060
|
|
193 8D+1 0.00040 0.00828 0.00634 0.01155 -0.00050
|
|
194 8D-1 0.00069 0.00634 0.01559 -0.00050 0.01097
|
|
195 8D+2 -0.02676 0.00865 -0.02189 0.00808 -0.02121
|
|
196 8D-2 -0.01545 -0.03188 0.00865 -0.03054 0.00808
|
|
197 9D 0 0.00000 -0.10863 0.06272 0.06819 -0.03937
|
|
198 9D+1 0.02009 -0.14525 -0.01214 -0.22316 0.07485
|
|
199 9D-1 0.03480 -0.01214 -0.15927 0.07485 -0.13672
|
|
200 9D+2 0.29081 -0.09679 0.24462 -0.16263 0.24037
|
|
201 9D-2 0.16790 0.35638 -0.09679 0.42816 -0.16263
|
|
202 10F 0 0.00000 -0.01173 0.00677 -0.00903 0.00521
|
|
203 10F+1 0.00033 0.01072 -0.00079 0.00506 -0.00071
|
|
204 10F-1 0.00058 -0.00079 0.00980 -0.00071 0.00425
|
|
205 10F+2 -0.01103 0.00233 -0.00963 0.00923 -0.00434
|
|
206 10F-2 -0.00637 -0.01232 0.00233 -0.01500 0.00923
|
|
207 10F+3 -0.02505 -0.00784 -0.01359 0.00098 0.00170
|
|
208 10F-3 0.00000 -0.01206 0.00696 -0.01051 0.00607
|
|
209 6 H 1S 0.00000 0.00000 -0.01157 0.00000 0.02113
|
|
210 2S 0.00000 0.00000 0.29534 0.00000 0.15438
|
|
211 3S 0.00000 0.00000 0.19306 0.00000 -5.97355
|
|
212 4S 0.00000 0.00000 0.22503 0.00000 -0.93948
|
|
213 5PX -0.03331 -0.02320 0.00000 0.02041 0.00000
|
|
214 5PY 0.00000 0.00000 0.00786 0.00000 0.02530
|
|
215 5PZ 0.00000 0.00000 0.00852 0.00000 -0.00531
|
|
216 6PX 0.30377 0.21824 0.00000 -0.16009 0.00000
|
|
217 6PY 0.00000 0.00000 -0.11391 0.00000 -0.13831
|
|
218 6PZ 0.00000 0.00000 -0.12012 0.00000 0.08848
|
|
219 7PX -1.00171 -0.66928 0.00000 0.19942 0.00000
|
|
220 7PY 0.00000 0.00000 0.75941 0.00000 -2.59079
|
|
221 7PZ 0.00000 0.00000 0.61546 0.00000 -1.25701
|
|
222 8D 0 0.00000 0.00000 -0.01795 0.00000 0.00119
|
|
223 8D+1 -0.00079 -0.01925 0.00000 0.01069 0.00000
|
|
224 8D-1 0.00000 0.00000 -0.00462 0.00000 0.01184
|
|
225 8D+2 0.00000 0.00000 0.03687 0.00000 -0.03520
|
|
226 8D-2 0.03090 0.01689 0.00000 -0.01655 0.00000
|
|
227 9D 0 0.00000 0.00000 0.12544 0.00000 0.07874
|
|
228 9D+1 -0.04019 0.16628 0.00000 -0.09351 0.00000
|
|
229 9D-1 0.00000 0.00000 0.13825 0.00000 -0.26637
|
|
230 9D+2 0.00000 0.00000 -0.41227 0.00000 0.52206
|
|
231 9D-2 -0.33579 -0.18873 0.00000 0.14648 0.00000
|
|
232 10F 0 0.00000 0.00000 -0.01354 0.00000 0.01042
|
|
233 10F+1 0.00067 0.00935 0.00000 -0.00384 0.00000
|
|
234 10F-1 0.00000 0.00000 0.01117 0.00000 -0.00547
|
|
235 10F+2 0.00000 0.00000 -0.01367 0.00000 0.02033
|
|
236 10F-2 -0.01274 -0.00828 0.00000 -0.00099 0.00000
|
|
237 10F+3 0.02505 0.01569 0.00000 0.00196 0.00000
|
|
238 10F-3 0.00000 0.00000 -0.01393 0.00000 0.01214
|
|
239 7 H 1S 0.00000 -0.01002 0.00579 0.01830 -0.01057
|
|
240 2S 0.00000 0.25578 -0.14767 0.13370 -0.07719
|
|
241 3S 0.00000 0.16719 -0.09653 -5.17325 2.98677
|
|
242 4S 0.00000 0.19488 -0.11251 -0.81361 0.46974
|
|
243 5PX 0.01666 0.00009 -0.01345 0.02408 -0.00212
|
|
244 5PY 0.02885 -0.01345 -0.01544 -0.00212 0.02164
|
|
245 5PZ 0.00000 0.00738 -0.00426 -0.00460 0.00266
|
|
246 6PX -0.15189 -0.03087 0.14382 -0.14376 -0.00943
|
|
247 6PY -0.26307 0.14382 0.13520 -0.00943 -0.15465
|
|
248 6PZ 0.00000 -0.10403 0.06006 0.07662 -0.04424
|
|
249 7PX 0.50085 0.40224 -0.61864 -1.89323 1.20819
|
|
250 7PY 0.86750 -0.61864 -0.31211 1.20819 -0.49813
|
|
251 7PZ 0.00000 0.53300 -0.30773 -1.08860 0.62851
|
|
252 8D 0 0.00000 -0.01555 0.00898 0.00103 -0.00060
|
|
253 8D+1 0.00040 -0.00828 -0.00634 0.01155 -0.00050
|
|
254 8D-1 0.00069 -0.00634 -0.01559 -0.00050 0.01097
|
|
255 8D+2 -0.02676 -0.00865 0.02189 0.00808 -0.02121
|
|
256 8D-2 -0.01545 0.03188 -0.00865 -0.03054 0.00808
|
|
257 9D 0 0.00000 0.10863 -0.06272 0.06819 -0.03937
|
|
258 9D+1 0.02009 0.14525 0.01214 -0.22316 0.07485
|
|
259 9D-1 0.03480 0.01214 0.15927 0.07485 -0.13672
|
|
260 9D+2 0.29081 0.09679 -0.24462 -0.16263 0.24037
|
|
261 9D-2 0.16790 -0.35638 0.09679 0.42816 -0.16263
|
|
262 10F 0 0.00000 -0.01173 0.00677 0.00903 -0.00521
|
|
263 10F+1 -0.00033 0.01072 -0.00079 -0.00506 0.00071
|
|
264 10F-1 -0.00058 -0.00079 0.00980 0.00071 -0.00425
|
|
265 10F+2 0.01103 0.00233 -0.00963 -0.00923 0.00434
|
|
266 10F-2 0.00637 -0.01232 0.00233 0.01500 -0.00923
|
|
267 10F+3 0.02505 -0.00784 -0.01359 -0.00098 -0.00170
|
|
268 10F-3 0.00000 -0.01206 0.00696 0.01051 -0.00607
|
|
269 8 H 1S 0.00000 0.01002 0.00579 -0.01830 -0.01057
|
|
270 2S 0.00000 -0.25578 -0.14767 -0.13370 -0.07719
|
|
271 3S 0.00000 -0.16719 -0.09653 5.17325 2.98677
|
|
272 4S 0.00000 -0.19488 -0.11251 0.81361 0.46974
|
|
273 5PX 0.01666 0.00009 0.01345 0.02408 0.00212
|
|
274 5PY -0.02885 0.01345 -0.01544 0.00212 0.02164
|
|
275 5PZ 0.00000 -0.00738 -0.00426 0.00460 0.00266
|
|
276 6PX -0.15189 -0.03087 -0.14382 -0.14376 0.00943
|
|
277 6PY 0.26307 -0.14382 0.13520 0.00943 -0.15465
|
|
278 6PZ 0.00000 0.10403 0.06006 -0.07662 -0.04424
|
|
279 7PX 0.50085 0.40224 0.61864 -1.89323 -1.20819
|
|
280 7PY -0.86750 0.61864 -0.31211 -1.20819 -0.49813
|
|
281 7PZ 0.00000 -0.53300 -0.30773 1.08860 0.62851
|
|
282 8D 0 0.00000 0.01555 0.00898 -0.00103 -0.00060
|
|
283 8D+1 0.00040 -0.00828 0.00634 0.01155 0.00050
|
|
284 8D-1 -0.00069 0.00634 -0.01559 0.00050 0.01097
|
|
285 8D+2 0.02676 0.00865 0.02189 -0.00808 -0.02121
|
|
286 8D-2 -0.01545 0.03188 0.00865 -0.03054 -0.00808
|
|
287 9D 0 0.00000 -0.10863 -0.06272 -0.06819 -0.03937
|
|
288 9D+1 0.02009 0.14525 -0.01214 -0.22316 -0.07485
|
|
289 9D-1 -0.03480 -0.01214 0.15927 -0.07485 -0.13672
|
|
290 9D+2 -0.29081 -0.09679 -0.24462 0.16263 0.24037
|
|
291 9D-2 0.16790 -0.35638 -0.09679 0.42816 0.16263
|
|
292 10F 0 0.00000 0.01173 0.00677 -0.00903 -0.00521
|
|
293 10F+1 -0.00033 0.01072 0.00079 -0.00506 -0.00071
|
|
294 10F-1 0.00058 0.00079 0.00980 -0.00071 -0.00425
|
|
295 10F+2 -0.01103 -0.00233 -0.00963 0.00923 0.00434
|
|
296 10F-2 0.00637 -0.01232 -0.00233 0.01500 0.00923
|
|
297 10F+3 0.02505 -0.00784 0.01359 -0.00098 0.00170
|
|
298 10F-3 0.00000 0.01206 0.00696 -0.01051 -0.00607
|
|
141 142 143 144 145
|
|
(EU)--V (EU)--V (A1G)--V (EG)--V (EG)--V
|
|
Eigenvalues -- 2.57979 2.57979 2.58647 2.63646 2.63646
|
|
1 1 Si 1S 0.00000 0.00000 -0.00332 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.01723 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.03213 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -1.63121 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 4.58057 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.40948 0.00000 0.00000
|
|
7 7PX -0.01553 0.00000 0.00000 -0.07515 0.00000
|
|
8 7PY 0.00000 0.01553 0.00000 0.00000 -0.07515
|
|
9 7PZ 0.00000 0.00000 -0.04388 0.00000 0.00000
|
|
10 8PX -0.00163 0.00000 0.00000 -0.02156 0.00000
|
|
11 8PY 0.00000 0.00163 0.00000 0.00000 -0.02156
|
|
12 8PZ 0.00000 0.00000 -0.01463 0.00000 0.00000
|
|
13 9PX 0.08221 0.00000 0.00000 0.53008 0.00000
|
|
14 9PY 0.00000 -0.08221 0.00000 0.00000 0.53008
|
|
15 9PZ 0.00000 0.00000 0.32193 0.00000 0.00000
|
|
16 10PX 0.65862 0.00000 0.00000 -0.47513 0.00000
|
|
17 10PY 0.00000 -0.65862 0.00000 0.00000 -0.47513
|
|
18 10PZ 0.00000 0.00000 1.16929 0.00000 0.00000
|
|
19 11PX -0.12864 0.00000 0.00000 -0.08514 0.00000
|
|
20 11PY 0.00000 0.12864 0.00000 0.00000 -0.08514
|
|
21 11PZ 0.00000 0.00000 -0.06791 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.01290 0.00000 0.00000
|
|
23 12D+1 0.24500 0.00000 0.00000 0.67908 0.00000
|
|
24 12D-1 0.00000 -0.24500 0.00000 0.00000 0.67908
|
|
25 12D+2 0.00000 0.05210 0.00000 0.00000 -0.00644
|
|
26 12D-2 -0.05210 0.00000 0.00000 -0.00644 0.00000
|
|
27 13D 0 0.00000 0.00000 -1.03040 0.00000 0.00000
|
|
28 13D+1 0.79654 0.00000 0.00000 0.66002 0.00000
|
|
29 13D-1 0.00000 -0.79654 0.00000 0.00000 0.66002
|
|
30 13D+2 0.00000 0.77354 0.00000 0.00000 -0.07647
|
|
31 13D-2 -0.77354 0.00000 0.00000 -0.07647 0.00000
|
|
32 14D 0 0.00000 0.00000 0.30210 0.00000 0.00000
|
|
33 14D+1 -0.19488 0.00000 0.00000 -0.35046 0.00000
|
|
34 14D-1 0.00000 0.19488 0.00000 0.00000 -0.35046
|
|
35 14D+2 0.00000 -0.27711 0.00000 0.00000 -0.04738
|
|
36 14D-2 0.27711 0.00000 0.00000 -0.04738 0.00000
|
|
37 15F 0 0.00000 0.00000 -0.58705 0.00000 0.00000
|
|
38 15F+1 0.68814 0.00000 0.00000 -0.55597 0.00000
|
|
39 15F-1 0.00000 -0.68814 0.00000 0.00000 -0.55597
|
|
40 15F+2 0.00000 0.18817 0.00000 0.00000 -0.31598
|
|
41 15F-2 -0.18817 0.00000 0.00000 -0.31598 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 -0.08275 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 -0.14211 0.00000 0.00000
|
|
45 16F+1 -0.28899 0.00000 0.00000 -0.09050 0.00000
|
|
46 16F-1 0.00000 0.28899 0.00000 0.00000 -0.09050
|
|
47 16F+2 0.00000 -0.09400 0.00000 0.00000 -0.00703
|
|
48 16F-2 0.09400 0.00000 0.00000 -0.00703 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 -0.18693 0.00000 0.00000
|
|
51 17G 0 0.00000 0.00000 0.04349 0.00000 0.00000
|
|
52 17G+1 -0.02853 0.00000 0.00000 -0.26260 0.00000
|
|
53 17G-1 0.00000 0.02853 0.00000 0.00000 -0.26260
|
|
54 17G+2 0.00000 0.34350 0.00000 0.00000 -0.25887
|
|
55 17G-2 -0.34350 0.00000 0.00000 -0.25887 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 -0.20697 0.00000 0.00000
|
|
58 17G+4 0.00000 0.16540 0.00000 0.00000 -0.00658
|
|
59 17G-4 0.16540 0.00000 0.00000 0.00658 0.00000
|
|
60 2 Si 1S 0.00000 0.00000 -0.00332 0.00000 0.00000
|
|
61 2S 0.00000 0.00000 0.01723 0.00000 0.00000
|
|
62 3S 0.00000 0.00000 -0.03213 0.00000 0.00000
|
|
63 4S 0.00000 0.00000 -1.63121 0.00000 0.00000
|
|
64 5S 0.00000 0.00000 4.58057 0.00000 0.00000
|
|
65 6S 0.00000 0.00000 0.40948 0.00000 0.00000
|
|
66 7PX -0.01553 0.00000 0.00000 0.07515 0.00000
|
|
67 7PY 0.00000 0.01553 0.00000 0.00000 0.07515
|
|
68 7PZ 0.00000 0.00000 0.04388 0.00000 0.00000
|
|
69 8PX -0.00163 0.00000 0.00000 0.02156 0.00000
|
|
70 8PY 0.00000 0.00163 0.00000 0.00000 0.02156
|
|
71 8PZ 0.00000 0.00000 0.01463 0.00000 0.00000
|
|
72 9PX 0.08221 0.00000 0.00000 -0.53008 0.00000
|
|
73 9PY 0.00000 -0.08221 0.00000 0.00000 -0.53008
|
|
74 9PZ 0.00000 0.00000 -0.32193 0.00000 0.00000
|
|
75 10PX 0.65862 0.00000 0.00000 0.47513 0.00000
|
|
76 10PY 0.00000 -0.65862 0.00000 0.00000 0.47513
|
|
77 10PZ 0.00000 0.00000 -1.16929 0.00000 0.00000
|
|
78 11PX -0.12864 0.00000 0.00000 0.08514 0.00000
|
|
79 11PY 0.00000 0.12864 0.00000 0.00000 0.08514
|
|
80 11PZ 0.00000 0.00000 0.06791 0.00000 0.00000
|
|
81 12D 0 0.00000 0.00000 0.01290 0.00000 0.00000
|
|
82 12D+1 -0.24500 0.00000 0.00000 0.67908 0.00000
|
|
83 12D-1 0.00000 0.24500 0.00000 0.00000 0.67908
|
|
84 12D+2 0.00000 -0.05210 0.00000 0.00000 -0.00644
|
|
85 12D-2 0.05210 0.00000 0.00000 -0.00644 0.00000
|
|
86 13D 0 0.00000 0.00000 -1.03040 0.00000 0.00000
|
|
87 13D+1 -0.79654 0.00000 0.00000 0.66002 0.00000
|
|
88 13D-1 0.00000 0.79654 0.00000 0.00000 0.66002
|
|
89 13D+2 0.00000 -0.77354 0.00000 0.00000 -0.07647
|
|
90 13D-2 0.77354 0.00000 0.00000 -0.07647 0.00000
|
|
91 14D 0 0.00000 0.00000 0.30210 0.00000 0.00000
|
|
92 14D+1 0.19488 0.00000 0.00000 -0.35046 0.00000
|
|
93 14D-1 0.00000 -0.19488 0.00000 0.00000 -0.35046
|
|
94 14D+2 0.00000 0.27711 0.00000 0.00000 -0.04738
|
|
95 14D-2 -0.27711 0.00000 0.00000 -0.04738 0.00000
|
|
96 15F 0 0.00000 0.00000 0.58705 0.00000 0.00000
|
|
97 15F+1 0.68814 0.00000 0.00000 0.55597 0.00000
|
|
98 15F-1 0.00000 -0.68814 0.00000 0.00000 0.55597
|
|
99 15F+2 0.00000 0.18817 0.00000 0.00000 0.31598
|
|
100 15F-2 -0.18817 0.00000 0.00000 0.31598 0.00000
|
|
101 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 15F-3 0.00000 0.00000 0.08275 0.00000 0.00000
|
|
103 16F 0 0.00000 0.00000 0.14211 0.00000 0.00000
|
|
104 16F+1 -0.28899 0.00000 0.00000 0.09050 0.00000
|
|
105 16F-1 0.00000 0.28899 0.00000 0.00000 0.09050
|
|
106 16F+2 0.00000 -0.09400 0.00000 0.00000 0.00703
|
|
107 16F-2 0.09400 0.00000 0.00000 0.00703 0.00000
|
|
108 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 16F-3 0.00000 0.00000 0.18693 0.00000 0.00000
|
|
110 17G 0 0.00000 0.00000 0.04349 0.00000 0.00000
|
|
111 17G+1 0.02853 0.00000 0.00000 -0.26260 0.00000
|
|
112 17G-1 0.00000 -0.02853 0.00000 0.00000 -0.26260
|
|
113 17G+2 0.00000 -0.34350 0.00000 0.00000 -0.25887
|
|
114 17G-2 0.34350 0.00000 0.00000 -0.25887 0.00000
|
|
115 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 17G-3 0.00000 0.00000 -0.20697 0.00000 0.00000
|
|
117 17G+4 0.00000 -0.16540 0.00000 0.00000 -0.00658
|
|
118 17G-4 -0.16540 0.00000 0.00000 0.00658 0.00000
|
|
119 3 H 1S 0.00000 -0.00347 0.00455 0.00000 0.00377
|
|
120 2S 0.00000 -0.24252 0.07532 0.00000 -0.28269
|
|
121 3S 0.00000 1.26216 -1.65111 0.00000 -0.20770
|
|
122 4S 0.00000 -0.15700 -0.19939 0.00000 -0.16903
|
|
123 5PX 0.01140 0.00000 0.00000 -0.00867 0.00000
|
|
124 5PY 0.00000 -0.00153 0.00290 0.00000 0.00792
|
|
125 5PZ 0.00000 0.05276 -0.00902 0.00000 -0.01430
|
|
126 6PX -0.10404 0.00000 0.00000 0.08128 0.00000
|
|
127 6PY 0.00000 0.00872 -0.04961 0.00000 -0.09036
|
|
128 6PZ 0.00000 -0.44237 0.05715 0.00000 0.12693
|
|
129 7PX 0.22629 0.00000 0.00000 -0.09922 0.00000
|
|
130 7PY 0.00000 -0.66466 0.82127 0.00000 0.30691
|
|
131 7PZ 0.00000 0.64698 0.19661 0.00000 -0.18053
|
|
132 8D 0 0.00000 -0.01094 -0.03928 0.00000 -0.04290
|
|
133 8D+1 0.04321 0.00000 0.00000 -0.04539 0.00000
|
|
134 8D-1 0.00000 0.02601 0.02803 0.00000 0.03262
|
|
135 8D+2 0.00000 0.01658 0.02943 0.00000 0.01509
|
|
136 8D-2 -0.00259 0.00000 0.00000 0.00951 0.00000
|
|
137 9D 0 0.00000 0.06756 0.35617 0.00000 0.41350
|
|
138 9D+1 -0.39816 0.00000 0.00000 0.39778 0.00000
|
|
139 9D-1 0.00000 -0.23722 -0.29304 0.00000 -0.29031
|
|
140 9D+2 0.00000 -0.19430 -0.21207 0.00000 -0.07136
|
|
141 9D-2 -0.00468 0.00000 0.00000 -0.07699 0.00000
|
|
142 10F 0 0.00000 0.00069 -0.00163 0.00000 0.00793
|
|
143 10F+1 -0.00531 0.00000 0.00000 -0.00681 0.00000
|
|
144 10F-1 0.00000 0.01437 0.00201 0.00000 -0.01447
|
|
145 10F+2 0.00000 -0.00773 -0.00692 0.00000 0.00914
|
|
146 10F-2 0.00134 0.00000 0.00000 0.00646 0.00000
|
|
147 10F+3 -0.01090 0.00000 0.00000 0.00936 0.00000
|
|
148 10F-3 0.00000 0.00684 -0.01045 0.00000 -0.00570
|
|
149 4 H 1S -0.00301 0.00174 0.00455 -0.00327 -0.00189
|
|
150 2S -0.21003 0.12126 0.07532 0.24481 0.14134
|
|
151 3S 1.09306 -0.63108 -1.65111 0.17988 0.10385
|
|
152 4S -0.13596 0.07850 -0.19939 0.14638 0.08451
|
|
153 5PX 0.00400 0.00428 -0.00251 0.00377 0.00718
|
|
154 5PY -0.00428 -0.00893 -0.00145 0.00718 -0.00452
|
|
155 5PZ 0.04569 -0.02638 -0.00902 0.01238 0.00715
|
|
156 6PX -0.03255 -0.04128 0.04296 -0.04745 -0.07432
|
|
157 6PY 0.04128 0.08021 0.02480 -0.07432 0.03837
|
|
158 6PZ -0.38311 0.22119 0.05715 -0.10993 -0.06347
|
|
159 7PX 0.55507 -0.18982 -0.71124 0.20538 0.17586
|
|
160 7PY 0.18982 -0.33589 -0.41063 0.17586 0.00232
|
|
161 7PZ 0.56030 -0.32349 0.19661 0.15635 0.09027
|
|
162 8D 0 -0.00947 0.00547 -0.03928 0.03715 0.02145
|
|
163 8D+1 -0.00870 0.02997 -0.02427 0.01312 0.03378
|
|
164 8D-1 -0.02997 -0.02591 -0.01401 0.03378 -0.02589
|
|
165 8D+2 -0.00606 0.00609 -0.01471 0.00241 0.01091
|
|
166 8D-2 -0.01309 0.00606 -0.02549 0.01370 0.00241
|
|
167 9D 0 0.05851 -0.03378 0.35617 -0.35810 -0.20675
|
|
168 9D+1 0.07838 -0.27513 0.25378 -0.11829 -0.29795
|
|
169 9D-1 0.27513 0.23932 0.14652 -0.29795 0.22576
|
|
170 9D+2 0.08616 -0.04506 0.10604 0.00244 -0.07558
|
|
171 9D-2 0.14455 -0.08616 0.18366 -0.07277 0.00244
|
|
172 10F 0 0.00060 -0.00035 -0.00163 -0.00686 -0.00396
|
|
173 10F+1 -0.01211 0.00393 -0.00174 -0.01256 -0.00332
|
|
174 10F-1 -0.00393 0.00757 -0.00101 -0.00332 -0.00872
|
|
175 10F+2 0.00277 -0.00294 0.00346 0.00116 0.00713
|
|
176 10F-2 0.00614 -0.00277 0.00600 0.00847 0.00116
|
|
177 10F+3 0.00545 0.00944 0.00000 -0.00468 0.00811
|
|
178 10F-3 0.00592 -0.00342 -0.01045 0.00493 0.00285
|
|
179 5 H 1S 0.00301 0.00174 0.00455 0.00327 -0.00189
|
|
180 2S 0.21003 0.12126 0.07532 -0.24481 0.14134
|
|
181 3S -1.09306 -0.63108 -1.65111 -0.17988 0.10385
|
|
182 4S 0.13596 0.07850 -0.19939 -0.14638 0.08451
|
|
183 5PX 0.00400 -0.00428 0.00251 0.00377 -0.00718
|
|
184 5PY 0.00428 -0.00893 -0.00145 -0.00718 -0.00452
|
|
185 5PZ -0.04569 -0.02638 -0.00902 -0.01238 0.00715
|
|
186 6PX -0.03255 0.04128 -0.04296 -0.04745 0.07432
|
|
187 6PY -0.04128 0.08021 0.02480 0.07432 0.03837
|
|
188 6PZ 0.38311 0.22119 0.05715 0.10993 -0.06347
|
|
189 7PX 0.55507 0.18982 0.71124 0.20538 -0.17586
|
|
190 7PY -0.18982 -0.33589 -0.41063 -0.17586 0.00232
|
|
191 7PZ -0.56030 -0.32349 0.19661 -0.15635 0.09027
|
|
192 8D 0 0.00947 0.00547 -0.03928 -0.03715 0.02145
|
|
193 8D+1 -0.00870 -0.02997 0.02427 0.01312 -0.03378
|
|
194 8D-1 0.02997 -0.02591 -0.01401 -0.03378 -0.02589
|
|
195 8D+2 0.00606 0.00609 -0.01471 -0.00241 0.01091
|
|
196 8D-2 -0.01309 -0.00606 0.02549 0.01370 -0.00241
|
|
197 9D 0 -0.05851 -0.03378 0.35617 0.35810 -0.20675
|
|
198 9D+1 0.07838 0.27513 -0.25378 -0.11829 0.29795
|
|
199 9D-1 -0.27513 0.23932 0.14652 0.29795 0.22576
|
|
200 9D+2 -0.08616 -0.04506 0.10604 -0.00244 -0.07558
|
|
201 9D-2 0.14455 0.08616 -0.18366 -0.07277 -0.00244
|
|
202 10F 0 -0.00060 -0.00035 -0.00163 0.00686 -0.00396
|
|
203 10F+1 -0.01211 -0.00393 0.00174 -0.01256 0.00332
|
|
204 10F-1 0.00393 0.00757 -0.00101 0.00332 -0.00872
|
|
205 10F+2 -0.00277 -0.00294 0.00346 -0.00116 0.00713
|
|
206 10F-2 0.00614 0.00277 -0.00600 0.00847 -0.00116
|
|
207 10F+3 0.00545 -0.00944 0.00000 -0.00468 -0.00811
|
|
208 10F-3 -0.00592 -0.00342 -0.01045 -0.00493 0.00285
|
|
209 6 H 1S 0.00000 0.00347 0.00455 0.00000 0.00377
|
|
210 2S 0.00000 0.24252 0.07532 0.00000 -0.28269
|
|
211 3S 0.00000 -1.26216 -1.65111 0.00000 -0.20770
|
|
212 4S 0.00000 0.15700 -0.19939 0.00000 -0.16903
|
|
213 5PX 0.01140 0.00000 0.00000 0.00867 0.00000
|
|
214 5PY 0.00000 -0.00153 -0.00290 0.00000 -0.00792
|
|
215 5PZ 0.00000 0.05276 0.00902 0.00000 0.01430
|
|
216 6PX -0.10404 0.00000 0.00000 -0.08128 0.00000
|
|
217 6PY 0.00000 0.00872 0.04961 0.00000 0.09036
|
|
218 6PZ 0.00000 -0.44237 -0.05715 0.00000 -0.12693
|
|
219 7PX 0.22629 0.00000 0.00000 0.09922 0.00000
|
|
220 7PY 0.00000 -0.66466 -0.82127 0.00000 -0.30691
|
|
221 7PZ 0.00000 0.64698 -0.19661 0.00000 0.18053
|
|
222 8D 0 0.00000 0.01094 -0.03928 0.00000 -0.04290
|
|
223 8D+1 -0.04321 0.00000 0.00000 -0.04539 0.00000
|
|
224 8D-1 0.00000 -0.02601 0.02803 0.00000 0.03262
|
|
225 8D+2 0.00000 -0.01658 0.02943 0.00000 0.01509
|
|
226 8D-2 0.00259 0.00000 0.00000 0.00951 0.00000
|
|
227 9D 0 0.00000 -0.06756 0.35617 0.00000 0.41350
|
|
228 9D+1 0.39816 0.00000 0.00000 0.39778 0.00000
|
|
229 9D-1 0.00000 0.23722 -0.29304 0.00000 -0.29031
|
|
230 9D+2 0.00000 0.19430 -0.21207 0.00000 -0.07136
|
|
231 9D-2 0.00468 0.00000 0.00000 -0.07699 0.00000
|
|
232 10F 0 0.00000 0.00069 0.00163 0.00000 -0.00793
|
|
233 10F+1 -0.00531 0.00000 0.00000 0.00681 0.00000
|
|
234 10F-1 0.00000 0.01437 -0.00201 0.00000 0.01447
|
|
235 10F+2 0.00000 -0.00773 0.00692 0.00000 -0.00914
|
|
236 10F-2 0.00134 0.00000 0.00000 -0.00646 0.00000
|
|
237 10F+3 -0.01090 0.00000 0.00000 -0.00936 0.00000
|
|
238 10F-3 0.00000 0.00684 0.01045 0.00000 0.00570
|
|
239 7 H 1S -0.00301 -0.00174 0.00455 0.00327 -0.00189
|
|
240 2S -0.21003 -0.12126 0.07532 -0.24481 0.14134
|
|
241 3S 1.09306 0.63108 -1.65111 -0.17988 0.10385
|
|
242 4S -0.13596 -0.07850 -0.19939 -0.14638 0.08451
|
|
243 5PX 0.00400 -0.00428 -0.00251 -0.00377 0.00718
|
|
244 5PY 0.00428 -0.00893 0.00145 0.00718 0.00452
|
|
245 5PZ -0.04569 -0.02638 0.00902 0.01238 -0.00715
|
|
246 6PX -0.03255 0.04128 0.04296 0.04745 -0.07432
|
|
247 6PY -0.04128 0.08021 -0.02480 -0.07432 -0.03837
|
|
248 6PZ 0.38311 0.22119 -0.05715 -0.10993 0.06347
|
|
249 7PX 0.55507 0.18982 -0.71124 -0.20538 0.17586
|
|
250 7PY -0.18982 -0.33589 0.41063 0.17586 -0.00232
|
|
251 7PZ -0.56030 -0.32349 -0.19661 0.15635 -0.09027
|
|
252 8D 0 -0.00947 -0.00547 -0.03928 -0.03715 0.02145
|
|
253 8D+1 0.00870 0.02997 0.02427 0.01312 -0.03378
|
|
254 8D-1 -0.02997 0.02591 -0.01401 -0.03378 -0.02589
|
|
255 8D+2 -0.00606 -0.00609 -0.01471 -0.00241 0.01091
|
|
256 8D-2 0.01309 0.00606 0.02549 0.01370 -0.00241
|
|
257 9D 0 0.05851 0.03378 0.35617 0.35810 -0.20675
|
|
258 9D+1 -0.07838 -0.27513 -0.25378 -0.11829 0.29795
|
|
259 9D-1 0.27513 -0.23932 0.14652 0.29795 0.22576
|
|
260 9D+2 0.08616 0.04506 0.10604 -0.00244 -0.07558
|
|
261 9D-2 -0.14455 -0.08616 -0.18366 -0.07277 -0.00244
|
|
262 10F 0 -0.00060 -0.00035 0.00163 -0.00686 0.00396
|
|
263 10F+1 -0.01211 -0.00393 -0.00174 0.01256 -0.00332
|
|
264 10F-1 0.00393 0.00757 0.00101 -0.00332 0.00872
|
|
265 10F+2 -0.00277 -0.00294 -0.00346 0.00116 -0.00713
|
|
266 10F-2 0.00614 0.00277 0.00600 -0.00847 0.00116
|
|
267 10F+3 0.00545 -0.00944 0.00000 0.00468 0.00811
|
|
268 10F-3 -0.00592 -0.00342 0.01045 0.00493 -0.00285
|
|
269 8 H 1S 0.00301 -0.00174 0.00455 -0.00327 -0.00189
|
|
270 2S 0.21003 -0.12126 0.07532 0.24481 0.14134
|
|
271 3S -1.09306 0.63108 -1.65111 0.17988 0.10385
|
|
272 4S 0.13596 -0.07850 -0.19939 0.14638 0.08451
|
|
273 5PX 0.00400 0.00428 0.00251 -0.00377 -0.00718
|
|
274 5PY -0.00428 -0.00893 0.00145 -0.00718 0.00452
|
|
275 5PZ 0.04569 -0.02638 0.00902 -0.01238 -0.00715
|
|
276 6PX -0.03255 -0.04128 -0.04296 0.04745 0.07432
|
|
277 6PY 0.04128 0.08021 -0.02480 0.07432 -0.03837
|
|
278 6PZ -0.38311 0.22119 -0.05715 0.10993 0.06347
|
|
279 7PX 0.55507 -0.18982 0.71124 -0.20538 -0.17586
|
|
280 7PY 0.18982 -0.33589 0.41063 -0.17586 -0.00232
|
|
281 7PZ 0.56030 -0.32349 -0.19661 -0.15635 -0.09027
|
|
282 8D 0 0.00947 -0.00547 -0.03928 0.03715 0.02145
|
|
283 8D+1 0.00870 -0.02997 -0.02427 0.01312 0.03378
|
|
284 8D-1 0.02997 0.02591 -0.01401 0.03378 -0.02589
|
|
285 8D+2 0.00606 -0.00609 -0.01471 0.00241 0.01091
|
|
286 8D-2 0.01309 -0.00606 -0.02549 0.01370 0.00241
|
|
287 9D 0 -0.05851 0.03378 0.35617 -0.35810 -0.20675
|
|
288 9D+1 -0.07838 0.27513 0.25378 -0.11829 -0.29795
|
|
289 9D-1 -0.27513 -0.23932 0.14652 -0.29795 0.22576
|
|
290 9D+2 -0.08616 0.04506 0.10604 0.00244 -0.07558
|
|
291 9D-2 -0.14455 0.08616 0.18366 -0.07277 0.00244
|
|
292 10F 0 0.00060 -0.00035 0.00163 0.00686 0.00396
|
|
293 10F+1 -0.01211 0.00393 0.00174 0.01256 0.00332
|
|
294 10F-1 -0.00393 0.00757 0.00101 0.00332 0.00872
|
|
295 10F+2 0.00277 -0.00294 -0.00346 -0.00116 -0.00713
|
|
296 10F-2 0.00614 -0.00277 -0.00600 -0.00847 -0.00116
|
|
297 10F+3 0.00545 0.00944 0.00000 0.00468 -0.00811
|
|
298 10F-3 0.00592 -0.00342 0.01045 -0.00493 -0.00285
|
|
146 147 148 149 150
|
|
(A2U)--V (EG)--V (EG)--V (A2U)--V (A1G)--V
|
|
Eigenvalues -- 2.65380 2.68814 2.68814 2.73418 2.73716
|
|
1 1 Si 1S -0.00437 0.00000 0.00000 0.01276 -0.00269
|
|
2 2S 0.02326 0.00000 0.00000 0.02556 0.04522
|
|
3 3S -0.03588 0.00000 0.00000 0.15500 -0.01545
|
|
4 4S -1.45199 0.00000 0.00000 -2.55579 -4.01009
|
|
5 5S 3.92349 0.00000 0.00000 9.73957 11.83974
|
|
6 6S 1.25013 0.00000 0.00000 -1.40815 2.19950
|
|
7 7PX 0.00000 -0.05291 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.05291 0.00000 0.00000
|
|
9 7PZ -0.05641 0.00000 0.00000 -0.06053 -0.11655
|
|
10 8PX 0.00000 0.00677 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 -0.00677 0.00000 0.00000
|
|
12 8PZ -0.02089 0.00000 0.00000 -0.04329 -0.04053
|
|
13 9PX 0.00000 0.22461 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 -0.22461 0.00000 0.00000
|
|
15 9PZ 0.40077 0.00000 0.00000 0.00128 0.64271
|
|
16 10PX 0.00000 0.98043 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 -0.98043 0.00000 0.00000
|
|
18 10PZ -0.39775 0.00000 0.00000 5.51583 3.20734
|
|
19 11PX 0.00000 0.37205 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 -0.37205 0.00000 0.00000
|
|
21 11PZ -0.07332 0.00000 0.00000 1.11428 0.22192
|
|
22 12D 0 0.47402 0.00000 0.00000 -1.88285 -0.87501
|
|
23 12D+1 0.00000 0.04472 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 -0.04472 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.81909 0.00000 0.00000
|
|
26 12D-2 0.00000 -0.81909 0.00000 0.00000 0.00000
|
|
27 13D 0 0.56315 0.00000 0.00000 -2.06481 -1.58241
|
|
28 13D+1 0.00000 1.10990 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 -1.10990 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.64588 0.00000 0.00000
|
|
31 13D-2 0.00000 -0.64588 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.25927 0.00000 0.00000 0.61444 0.34765
|
|
33 14D+1 0.00000 -0.56427 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.56427 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 -0.02934 0.00000 0.00000
|
|
36 14D-2 0.00000 0.02934 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.52350 0.00000 0.00000 -0.50758 -0.94525
|
|
38 15F+1 0.00000 -0.63518 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.63518 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.37047 0.00000 0.00000
|
|
41 15F-2 0.00000 -0.37047 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 -0.29188 0.00000 0.00000 -1.49405 -1.92569
|
|
44 16F 0 0.17285 0.00000 0.00000 -0.42249 -0.12773
|
|
45 16F+1 0.00000 0.09480 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 -0.09480 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 -0.17178 0.00000 0.00000
|
|
48 16F-2 0.00000 0.17178 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 -0.27636 0.00000 0.00000 -0.16581 -0.13570
|
|
51 17G 0 -0.08386 0.00000 0.00000 0.19485 0.16710
|
|
52 17G+1 0.00000 -0.14719 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.14719 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 -0.24828 0.00000 0.00000
|
|
55 17G-2 0.00000 0.24828 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 -0.38531 0.00000 0.00000 -0.73615 -0.78500
|
|
58 17G+4 0.00000 0.00000 0.11583 0.00000 0.00000
|
|
59 17G-4 0.00000 0.11583 0.00000 0.00000 0.00000
|
|
60 2 Si 1S 0.00437 0.00000 0.00000 -0.01276 -0.00269
|
|
61 2S -0.02326 0.00000 0.00000 -0.02556 0.04522
|
|
62 3S 0.03588 0.00000 0.00000 -0.15500 -0.01545
|
|
63 4S 1.45199 0.00000 0.00000 2.55579 -4.01009
|
|
64 5S -3.92349 0.00000 0.00000 -9.73957 11.83974
|
|
65 6S -1.25013 0.00000 0.00000 1.40815 2.19950
|
|
66 7PX 0.00000 0.05291 0.00000 0.00000 0.00000
|
|
67 7PY 0.00000 0.00000 -0.05291 0.00000 0.00000
|
|
68 7PZ -0.05641 0.00000 0.00000 -0.06053 0.11655
|
|
69 8PX 0.00000 -0.00677 0.00000 0.00000 0.00000
|
|
70 8PY 0.00000 0.00000 0.00677 0.00000 0.00000
|
|
71 8PZ -0.02089 0.00000 0.00000 -0.04329 0.04053
|
|
72 9PX 0.00000 -0.22461 0.00000 0.00000 0.00000
|
|
73 9PY 0.00000 0.00000 0.22461 0.00000 0.00000
|
|
74 9PZ 0.40077 0.00000 0.00000 0.00128 -0.64271
|
|
75 10PX 0.00000 -0.98043 0.00000 0.00000 0.00000
|
|
76 10PY 0.00000 0.00000 0.98043 0.00000 0.00000
|
|
77 10PZ -0.39775 0.00000 0.00000 5.51583 -3.20734
|
|
78 11PX 0.00000 -0.37205 0.00000 0.00000 0.00000
|
|
79 11PY 0.00000 0.00000 0.37205 0.00000 0.00000
|
|
80 11PZ -0.07332 0.00000 0.00000 1.11428 -0.22192
|
|
81 12D 0 -0.47402 0.00000 0.00000 1.88285 -0.87501
|
|
82 12D+1 0.00000 0.04472 0.00000 0.00000 0.00000
|
|
83 12D-1 0.00000 0.00000 -0.04472 0.00000 0.00000
|
|
84 12D+2 0.00000 0.00000 0.81909 0.00000 0.00000
|
|
85 12D-2 0.00000 -0.81909 0.00000 0.00000 0.00000
|
|
86 13D 0 -0.56315 0.00000 0.00000 2.06481 -1.58241
|
|
87 13D+1 0.00000 1.10990 0.00000 0.00000 0.00000
|
|
88 13D-1 0.00000 0.00000 -1.10990 0.00000 0.00000
|
|
89 13D+2 0.00000 0.00000 0.64588 0.00000 0.00000
|
|
90 13D-2 0.00000 -0.64588 0.00000 0.00000 0.00000
|
|
91 14D 0 0.25927 0.00000 0.00000 -0.61444 0.34765
|
|
92 14D+1 0.00000 -0.56427 0.00000 0.00000 0.00000
|
|
93 14D-1 0.00000 0.00000 0.56427 0.00000 0.00000
|
|
94 14D+2 0.00000 0.00000 -0.02934 0.00000 0.00000
|
|
95 14D-2 0.00000 0.02934 0.00000 0.00000 0.00000
|
|
96 15F 0 -0.52350 0.00000 0.00000 -0.50758 0.94525
|
|
97 15F+1 0.00000 0.63518 0.00000 0.00000 0.00000
|
|
98 15F-1 0.00000 0.00000 -0.63518 0.00000 0.00000
|
|
99 15F+2 0.00000 0.00000 -0.37047 0.00000 0.00000
|
|
100 15F-2 0.00000 0.37047 0.00000 0.00000 0.00000
|
|
101 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 15F-3 -0.29188 0.00000 0.00000 -1.49405 1.92569
|
|
103 16F 0 0.17285 0.00000 0.00000 -0.42249 0.12773
|
|
104 16F+1 0.00000 -0.09480 0.00000 0.00000 0.00000
|
|
105 16F-1 0.00000 0.00000 0.09480 0.00000 0.00000
|
|
106 16F+2 0.00000 0.00000 0.17178 0.00000 0.00000
|
|
107 16F-2 0.00000 -0.17178 0.00000 0.00000 0.00000
|
|
108 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 16F-3 -0.27636 0.00000 0.00000 -0.16581 0.13570
|
|
110 17G 0 0.08386 0.00000 0.00000 -0.19485 0.16710
|
|
111 17G+1 0.00000 -0.14719 0.00000 0.00000 0.00000
|
|
112 17G-1 0.00000 0.00000 0.14719 0.00000 0.00000
|
|
113 17G+2 0.00000 0.00000 -0.24828 0.00000 0.00000
|
|
114 17G-2 0.00000 0.24828 0.00000 0.00000 0.00000
|
|
115 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 17G-3 0.38531 0.00000 0.00000 0.73615 -0.78500
|
|
117 17G+4 0.00000 0.00000 0.11583 0.00000 0.00000
|
|
118 17G-4 0.00000 0.11583 0.00000 0.00000 0.00000
|
|
119 3 H 1S 0.00510 0.00000 -0.00301 0.01448 0.01262
|
|
120 2S -0.14825 0.00000 -0.02217 -0.01369 -0.07010
|
|
121 3S -0.75549 0.00000 1.60908 -4.17414 -4.40354
|
|
122 4S -0.30509 0.00000 0.39929 -0.74912 -0.86686
|
|
123 5PX 0.00000 0.06829 0.00000 0.00000 0.00000
|
|
124 5PY 0.01995 0.00000 0.04376 -0.00373 0.01082
|
|
125 5PZ -0.02661 0.00000 -0.03156 0.02135 -0.01697
|
|
126 6PX 0.00000 -0.55217 0.00000 0.00000 0.00000
|
|
127 6PY -0.19212 0.00000 -0.38475 -0.03065 -0.13775
|
|
128 6PZ 0.21414 0.00000 0.25410 -0.19285 0.12113
|
|
129 7PX 0.00000 0.65791 0.00000 0.00000 0.00000
|
|
130 7PY 0.64902 0.00000 -0.13926 1.77405 1.87501
|
|
131 7PZ -0.21474 0.00000 -0.62851 0.92523 0.64278
|
|
132 8D 0 0.01678 0.00000 0.01447 -0.01530 -0.00077
|
|
133 8D+1 0.00000 0.03303 0.00000 0.00000 0.00000
|
|
134 8D-1 -0.01977 0.00000 -0.02157 0.01725 0.00583
|
|
135 8D+2 -0.03764 0.00000 -0.02489 -0.01443 -0.03492
|
|
136 8D-2 0.00000 0.00060 0.00000 0.00000 0.00000
|
|
137 9D 0 -0.11602 0.00000 -0.15460 0.17973 0.04987
|
|
138 9D+1 0.00000 -0.27269 0.00000 0.00000 0.00000
|
|
139 9D-1 0.16349 0.00000 0.20778 -0.25290 -0.14267
|
|
140 9D+2 0.37373 0.00000 0.16194 0.25531 0.43331
|
|
141 9D-2 0.00000 0.00450 0.00000 0.00000 0.00000
|
|
142 10F 0 -0.00554 0.00000 -0.00168 -0.00130 -0.00162
|
|
143 10F+1 0.00000 -0.00936 0.00000 0.00000 0.00000
|
|
144 10F-1 -0.01505 0.00000 0.00165 0.00115 -0.00428
|
|
145 10F+2 -0.00281 0.00000 -0.00343 -0.01482 -0.01359
|
|
146 10F-2 0.00000 -0.00281 0.00000 0.00000 0.00000
|
|
147 10F+3 0.00000 -0.00301 0.00000 0.00000 0.00000
|
|
148 10F-3 0.00114 0.00000 -0.00277 -0.01167 -0.00436
|
|
149 4 H 1S 0.00510 -0.00261 0.00151 0.01448 0.01262
|
|
150 2S -0.14825 -0.01920 0.01109 -0.01369 -0.07010
|
|
151 3S -0.75549 1.39350 -0.80454 -4.17414 -4.40354
|
|
152 4S -0.30509 0.34579 -0.19964 -0.74912 -0.86686
|
|
153 5PX -0.01728 -0.01575 0.04852 0.00323 -0.00937
|
|
154 5PY -0.00998 -0.04852 -0.04028 0.00186 -0.00541
|
|
155 5PZ -0.02661 -0.02733 0.01578 0.02135 -0.01697
|
|
156 6PX 0.16638 0.15052 -0.40570 0.02655 0.11929
|
|
157 6PY 0.09606 0.40570 0.31794 0.01533 0.06887
|
|
158 6PZ 0.21414 0.22006 -0.12705 -0.19285 0.12113
|
|
159 7PX -0.56207 0.26892 0.22458 -1.53637 -1.62381
|
|
160 7PY -0.32451 -0.22458 -0.52825 -0.88703 -0.93751
|
|
161 7PZ -0.21474 -0.54430 0.31425 0.92523 0.64278
|
|
162 8D 0 0.01678 0.01253 -0.00723 -0.01530 -0.00077
|
|
163 8D+1 0.01712 0.02444 0.00496 -0.01494 -0.00505
|
|
164 8D-1 0.00988 -0.00496 -0.03016 -0.00863 -0.00292
|
|
165 8D+2 0.01882 0.01052 -0.00668 0.00721 0.01746
|
|
166 8D-2 0.03260 0.01882 -0.01052 0.01249 0.03024
|
|
167 9D 0 -0.11602 -0.13389 0.07730 0.17973 0.04987
|
|
168 9D+1 -0.14159 -0.22400 -0.02811 0.21902 0.12355
|
|
169 9D-1 -0.08174 0.02811 0.25646 0.12645 0.07133
|
|
170 9D+2 -0.18687 -0.07207 0.03711 -0.12765 -0.21665
|
|
171 9D-2 -0.32366 -0.12033 0.07207 -0.22110 -0.37526
|
|
172 10F 0 -0.00554 -0.00146 0.00084 -0.00130 -0.00162
|
|
173 10F+1 0.01303 -0.00358 -0.00334 -0.00100 0.00371
|
|
174 10F-1 0.00752 0.00334 0.00743 -0.00058 0.00214
|
|
175 10F+2 0.00140 0.00270 0.00125 0.00741 0.00679
|
|
176 10F-2 0.00243 0.00187 -0.00270 0.01284 0.01177
|
|
177 10F+3 0.00000 0.00150 0.00261 0.00000 0.00000
|
|
178 10F-3 0.00114 -0.00240 0.00139 -0.01167 -0.00436
|
|
179 5 H 1S 0.00510 0.00261 0.00151 0.01448 0.01262
|
|
180 2S -0.14825 0.01920 0.01109 -0.01369 -0.07010
|
|
181 3S -0.75549 -1.39350 -0.80454 -4.17414 -4.40354
|
|
182 4S -0.30509 -0.34579 -0.19964 -0.74912 -0.86686
|
|
183 5PX 0.01728 -0.01575 -0.04852 -0.00323 0.00937
|
|
184 5PY -0.00998 0.04852 -0.04028 0.00186 -0.00541
|
|
185 5PZ -0.02661 0.02733 0.01578 0.02135 -0.01697
|
|
186 6PX -0.16638 0.15052 0.40570 -0.02655 -0.11929
|
|
187 6PY 0.09606 -0.40570 0.31794 0.01533 0.06887
|
|
188 6PZ 0.21414 -0.22006 -0.12705 -0.19285 0.12113
|
|
189 7PX 0.56207 0.26892 -0.22458 1.53637 1.62381
|
|
190 7PY -0.32451 0.22458 -0.52825 -0.88703 -0.93751
|
|
191 7PZ -0.21474 0.54430 0.31425 0.92523 0.64278
|
|
192 8D 0 0.01678 -0.01253 -0.00723 -0.01530 -0.00077
|
|
193 8D+1 -0.01712 0.02444 -0.00496 0.01494 0.00505
|
|
194 8D-1 0.00988 0.00496 -0.03016 -0.00863 -0.00292
|
|
195 8D+2 0.01882 -0.01052 -0.00668 0.00721 0.01746
|
|
196 8D-2 -0.03260 0.01882 0.01052 -0.01249 -0.03024
|
|
197 9D 0 -0.11602 0.13389 0.07730 0.17973 0.04987
|
|
198 9D+1 0.14159 -0.22400 0.02811 -0.21902 -0.12355
|
|
199 9D-1 -0.08174 -0.02811 0.25646 0.12645 0.07133
|
|
200 9D+2 -0.18687 0.07207 0.03711 -0.12765 -0.21665
|
|
201 9D-2 0.32366 -0.12033 -0.07207 0.22110 0.37526
|
|
202 10F 0 -0.00554 0.00146 0.00084 -0.00130 -0.00162
|
|
203 10F+1 -0.01303 -0.00358 0.00334 0.00100 -0.00371
|
|
204 10F-1 0.00752 -0.00334 0.00743 -0.00058 0.00214
|
|
205 10F+2 0.00140 -0.00270 0.00125 0.00741 0.00679
|
|
206 10F-2 -0.00243 0.00187 0.00270 -0.01284 -0.01177
|
|
207 10F+3 0.00000 0.00150 -0.00261 0.00000 0.00000
|
|
208 10F-3 0.00114 0.00240 0.00139 -0.01167 -0.00436
|
|
209 6 H 1S -0.00510 0.00000 -0.00301 -0.01448 0.01262
|
|
210 2S 0.14825 0.00000 -0.02217 0.01369 -0.07010
|
|
211 3S 0.75549 0.00000 1.60908 4.17414 -4.40354
|
|
212 4S 0.30509 0.00000 0.39929 0.74912 -0.86686
|
|
213 5PX 0.00000 -0.06829 0.00000 0.00000 0.00000
|
|
214 5PY 0.01995 0.00000 -0.04376 -0.00373 -0.01082
|
|
215 5PZ -0.02661 0.00000 0.03156 0.02135 0.01697
|
|
216 6PX 0.00000 0.55217 0.00000 0.00000 0.00000
|
|
217 6PY -0.19212 0.00000 0.38475 -0.03065 0.13775
|
|
218 6PZ 0.21414 0.00000 -0.25410 -0.19285 -0.12113
|
|
219 7PX 0.00000 -0.65791 0.00000 0.00000 0.00000
|
|
220 7PY 0.64902 0.00000 0.13926 1.77405 -1.87501
|
|
221 7PZ -0.21474 0.00000 0.62851 0.92523 -0.64278
|
|
222 8D 0 -0.01678 0.00000 0.01447 0.01530 -0.00077
|
|
223 8D+1 0.00000 0.03303 0.00000 0.00000 0.00000
|
|
224 8D-1 0.01977 0.00000 -0.02157 -0.01725 0.00583
|
|
225 8D+2 0.03764 0.00000 -0.02489 0.01443 -0.03492
|
|
226 8D-2 0.00000 0.00060 0.00000 0.00000 0.00000
|
|
227 9D 0 0.11602 0.00000 -0.15460 -0.17973 0.04987
|
|
228 9D+1 0.00000 -0.27269 0.00000 0.00000 0.00000
|
|
229 9D-1 -0.16349 0.00000 0.20778 0.25290 -0.14267
|
|
230 9D+2 -0.37373 0.00000 0.16194 -0.25531 0.43331
|
|
231 9D-2 0.00000 0.00450 0.00000 0.00000 0.00000
|
|
232 10F 0 -0.00554 0.00000 0.00168 -0.00130 0.00162
|
|
233 10F+1 0.00000 0.00936 0.00000 0.00000 0.00000
|
|
234 10F-1 -0.01505 0.00000 -0.00165 0.00115 0.00428
|
|
235 10F+2 -0.00281 0.00000 0.00343 -0.01482 0.01359
|
|
236 10F-2 0.00000 0.00281 0.00000 0.00000 0.00000
|
|
237 10F+3 0.00000 0.00301 0.00000 0.00000 0.00000
|
|
238 10F-3 0.00114 0.00000 0.00277 -0.01167 0.00436
|
|
239 7 H 1S -0.00510 0.00261 0.00151 -0.01448 0.01262
|
|
240 2S 0.14825 0.01920 0.01109 0.01369 -0.07010
|
|
241 3S 0.75549 -1.39350 -0.80454 4.17414 -4.40354
|
|
242 4S 0.30509 -0.34579 -0.19964 0.74912 -0.86686
|
|
243 5PX 0.01728 0.01575 0.04852 -0.00323 -0.00937
|
|
244 5PY -0.00998 -0.04852 0.04028 0.00186 0.00541
|
|
245 5PZ -0.02661 -0.02733 -0.01578 0.02135 0.01697
|
|
246 6PX -0.16638 -0.15052 -0.40570 -0.02655 0.11929
|
|
247 6PY 0.09606 0.40570 -0.31794 0.01533 -0.06887
|
|
248 6PZ 0.21414 0.22006 0.12705 -0.19285 -0.12113
|
|
249 7PX 0.56207 -0.26892 0.22458 1.53637 -1.62381
|
|
250 7PY -0.32451 -0.22458 0.52825 -0.88703 0.93751
|
|
251 7PZ -0.21474 -0.54430 -0.31425 0.92523 -0.64278
|
|
252 8D 0 -0.01678 -0.01253 -0.00723 0.01530 -0.00077
|
|
253 8D+1 0.01712 0.02444 -0.00496 -0.01494 0.00505
|
|
254 8D-1 -0.00988 0.00496 -0.03016 0.00863 -0.00292
|
|
255 8D+2 -0.01882 -0.01052 -0.00668 -0.00721 0.01746
|
|
256 8D-2 0.03260 0.01882 0.01052 0.01249 -0.03024
|
|
257 9D 0 0.11602 0.13389 0.07730 -0.17973 0.04987
|
|
258 9D+1 -0.14159 -0.22400 0.02811 0.21902 -0.12355
|
|
259 9D-1 0.08174 -0.02811 0.25646 -0.12645 0.07133
|
|
260 9D+2 0.18687 0.07207 0.03711 0.12765 -0.21665
|
|
261 9D-2 -0.32366 -0.12033 -0.07207 -0.22110 0.37526
|
|
262 10F 0 -0.00554 -0.00146 -0.00084 -0.00130 0.00162
|
|
263 10F+1 -0.01303 0.00358 -0.00334 0.00100 0.00371
|
|
264 10F-1 0.00752 0.00334 -0.00743 -0.00058 -0.00214
|
|
265 10F+2 0.00140 0.00270 -0.00125 0.00741 -0.00679
|
|
266 10F-2 -0.00243 -0.00187 -0.00270 -0.01284 0.01177
|
|
267 10F+3 0.00000 -0.00150 0.00261 0.00000 0.00000
|
|
268 10F-3 0.00114 -0.00240 -0.00139 -0.01167 0.00436
|
|
269 8 H 1S -0.00510 -0.00261 0.00151 -0.01448 0.01262
|
|
270 2S 0.14825 -0.01920 0.01109 0.01369 -0.07010
|
|
271 3S 0.75549 1.39350 -0.80454 4.17414 -4.40354
|
|
272 4S 0.30509 0.34579 -0.19964 0.74912 -0.86686
|
|
273 5PX -0.01728 0.01575 -0.04852 0.00323 0.00937
|
|
274 5PY -0.00998 0.04852 0.04028 0.00186 0.00541
|
|
275 5PZ -0.02661 0.02733 -0.01578 0.02135 0.01697
|
|
276 6PX 0.16638 -0.15052 0.40570 0.02655 -0.11929
|
|
277 6PY 0.09606 -0.40570 -0.31794 0.01533 -0.06887
|
|
278 6PZ 0.21414 -0.22006 0.12705 -0.19285 -0.12113
|
|
279 7PX -0.56207 -0.26892 -0.22458 -1.53637 1.62381
|
|
280 7PY -0.32451 0.22458 0.52825 -0.88703 0.93751
|
|
281 7PZ -0.21474 0.54430 -0.31425 0.92523 -0.64278
|
|
282 8D 0 -0.01678 0.01253 -0.00723 0.01530 -0.00077
|
|
283 8D+1 -0.01712 0.02444 0.00496 0.01494 -0.00505
|
|
284 8D-1 -0.00988 -0.00496 -0.03016 0.00863 -0.00292
|
|
285 8D+2 -0.01882 0.01052 -0.00668 -0.00721 0.01746
|
|
286 8D-2 -0.03260 0.01882 -0.01052 -0.01249 0.03024
|
|
287 9D 0 0.11602 -0.13389 0.07730 -0.17973 0.04987
|
|
288 9D+1 0.14159 -0.22400 -0.02811 -0.21902 0.12355
|
|
289 9D-1 0.08174 0.02811 0.25646 -0.12645 0.07133
|
|
290 9D+2 0.18687 -0.07207 0.03711 0.12765 -0.21665
|
|
291 9D-2 0.32366 -0.12033 0.07207 0.22110 -0.37526
|
|
292 10F 0 -0.00554 0.00146 -0.00084 -0.00130 0.00162
|
|
293 10F+1 0.01303 0.00358 0.00334 -0.00100 -0.00371
|
|
294 10F-1 0.00752 -0.00334 -0.00743 -0.00058 -0.00214
|
|
295 10F+2 0.00140 -0.00270 -0.00125 0.00741 -0.00679
|
|
296 10F-2 0.00243 -0.00187 0.00270 0.01284 -0.01177
|
|
297 10F+3 0.00000 -0.00150 -0.00261 0.00000 0.00000
|
|
298 10F-3 0.00114 0.00240 -0.00139 -0.01167 0.00436
|
|
151 152 153 154 155
|
|
(EU)--V (EU)--V (A1U)--V (EG)--V (EG)--V
|
|
Eigenvalues -- 2.74632 2.74632 2.81089 2.84472 2.84472
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00513 0.00000 0.00000 -0.01836 0.00000
|
|
8 7PY 0.00000 0.00513 0.00000 0.00000 -0.01836
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00460 0.00000 0.00000 0.01638 0.00000
|
|
11 8PY 0.00000 0.00460 0.00000 0.00000 0.01638
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX -0.00509 0.00000 0.00000 0.19743 0.00000
|
|
14 9PY 0.00000 -0.00509 0.00000 0.00000 0.19743
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX -0.74536 0.00000 0.00000 -0.35421 0.00000
|
|
17 10PY 0.00000 -0.74536 0.00000 0.00000 -0.35421
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX -0.34117 0.00000 0.00000 -0.31752 0.00000
|
|
20 11PY 0.00000 -0.34117 0.00000 0.00000 -0.31752
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.16444 0.00000 0.00000 0.82641 0.00000
|
|
24 12D-1 0.00000 0.16444 0.00000 0.00000 0.82641
|
|
25 12D+2 0.00000 1.25461 0.00000 0.00000 -0.13770
|
|
26 12D-2 1.25461 0.00000 0.00000 -0.13770 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 -0.33339 0.00000 0.00000 0.17307 0.00000
|
|
29 13D-1 0.00000 -0.33339 0.00000 0.00000 0.17307
|
|
30 13D+2 0.00000 0.07867 0.00000 0.00000 -0.36696
|
|
31 13D-2 0.07867 0.00000 0.00000 -0.36696 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.14422 0.00000 0.00000 0.10593 0.00000
|
|
34 14D-1 0.00000 0.14422 0.00000 0.00000 0.10593
|
|
35 14D+2 0.00000 0.10851 0.00000 0.00000 0.00919
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292 10F 0 -0.00386 -0.00223 0.00000 -0.00404 -0.00233
|
|
293 10F+1 -0.00250 -0.00353 0.00197 -0.00543 -0.00178
|
|
294 10F-1 -0.00353 0.00158 -0.00341 -0.00178 -0.00337
|
|
295 10F+2 -0.00026 0.00284 -0.00154 -0.00646 0.00755
|
|
296 10F-2 0.00254 -0.00026 0.00089 0.00009 -0.00646
|
|
297 10F+3 -0.00055 0.00096 0.00585 0.00185 -0.00320
|
|
298 10F-3 -0.00349 -0.00202 0.00000 0.00299 0.00173
|
|
156 157 158 159 160
|
|
(EU)--V (EU)--V (A1G)--V (EU)--V (EU)--V
|
|
Eigenvalues -- 2.85481 2.85481 2.87205 2.97013 2.97013
|
|
1 1 Si 1S 0.00000 0.00000 -0.00654 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.01899 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.11067 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -2.82347 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 8.26462 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.13353 0.00000 0.00000
|
|
7 7PX 0.00000 -0.05877 0.00000 0.00000 -0.00103
|
|
8 7PY 0.05877 0.00000 0.00000 0.00103 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00681 0.00000 0.00000
|
|
10 8PX 0.00000 -0.07014 0.00000 0.00000 -0.03464
|
|
11 8PY 0.07014 0.00000 0.00000 0.03464 0.00000
|
|
12 8PZ 0.00000 0.00000 -0.07487 0.00000 0.00000
|
|
13 9PX 0.00000 0.42939 0.00000 0.00000 0.03844
|
|
14 9PY -0.42939 0.00000 0.00000 -0.03844 0.00000
|
|
15 9PZ 0.00000 0.00000 -0.36946 0.00000 0.00000
|
|
16 10PX 0.00000 1.23409 0.00000 0.00000 1.31174
|
|
17 10PY -1.23409 0.00000 0.00000 -1.31174 0.00000
|
|
18 10PZ 0.00000 0.00000 2.41892 0.00000 0.00000
|
|
19 11PX 0.00000 0.06617 0.00000 0.00000 0.32045
|
|
20 11PY -0.06617 0.00000 0.00000 -0.32045 0.00000
|
|
21 11PZ 0.00000 0.00000 0.25998 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 -0.77610 0.00000 0.00000
|
|
23 12D+1 0.00000 0.31635 0.00000 0.00000 0.69586
|
|
24 12D-1 -0.31635 0.00000 0.00000 -0.69586 0.00000
|
|
25 12D+2 0.00249 0.00000 0.00000 0.98710 0.00000
|
|
26 12D-2 0.00000 -0.00249 0.00000 0.00000 -0.98710
|
|
27 13D 0 0.00000 0.00000 -1.22470 0.00000 0.00000
|
|
28 13D+1 0.00000 0.96475 0.00000 0.00000 0.11587
|
|
29 13D-1 -0.96475 0.00000 0.00000 -0.11587 0.00000
|
|
30 13D+2 0.79088 0.00000 0.00000 0.42672 0.00000
|
|
31 13D-2 0.00000 -0.79088 0.00000 0.00000 -0.42672
|
|
32 14D 0 0.00000 0.00000 0.80264 0.00000 0.00000
|
|
33 14D+1 0.00000 -0.11482 0.00000 0.00000 0.06668
|
|
34 14D-1 0.11482 0.00000 0.00000 -0.06668 0.00000
|
|
35 14D+2 -0.05270 0.00000 0.00000 0.03066 0.00000
|
|
36 14D-2 0.00000 0.05270 0.00000 0.00000 -0.03066
|
|
37 15F 0 0.00000 0.00000 -0.03374 0.00000 0.00000
|
|
38 15F+1 0.00000 0.61241 0.00000 0.00000 -0.24188
|
|
39 15F-1 -0.61241 0.00000 0.00000 0.24188 0.00000
|
|
40 15F+2 1.30152 0.00000 0.00000 0.82930 0.00000
|
|
41 15F-2 0.00000 -1.30152 0.00000 0.00000 -0.82930
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 -1.03189 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 -0.23921 0.00000 0.00000
|
|
45 16F+1 0.00000 -0.42779 0.00000 0.00000 0.49581
|
|
46 16F-1 0.42779 0.00000 0.00000 -0.49581 0.00000
|
|
47 16F+2 -0.21049 0.00000 0.00000 -0.00786 0.00000
|
|
48 16F-2 0.00000 0.21049 0.00000 0.00000 0.00786
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 -0.01478 0.00000 0.00000
|
|
51 17G 0 0.00000 0.00000 -0.07197 0.00000 0.00000
|
|
52 17G+1 0.00000 -0.51115 0.00000 0.00000 0.20227
|
|
53 17G-1 0.51115 0.00000 0.00000 -0.20227 0.00000
|
|
54 17G+2 0.23079 0.00000 0.00000 -0.13352 0.00000
|
|
55 17G-2 0.00000 -0.23079 0.00000 0.00000 0.13352
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.23713 0.00000 0.00000
|
|
58 17G+4 0.13845 0.00000 0.00000 -0.10833 0.00000
|
|
59 17G-4 0.00000 0.13845 0.00000 0.00000 -0.10833
|
|
60 2 Si 1S 0.00000 0.00000 -0.00654 0.00000 0.00000
|
|
61 2S 0.00000 0.00000 -0.01899 0.00000 0.00000
|
|
62 3S 0.00000 0.00000 -0.11067 0.00000 0.00000
|
|
63 4S 0.00000 0.00000 -2.82347 0.00000 0.00000
|
|
64 5S 0.00000 0.00000 8.26462 0.00000 0.00000
|
|
65 6S 0.00000 0.00000 0.13353 0.00000 0.00000
|
|
66 7PX 0.00000 -0.05877 0.00000 0.00000 -0.00103
|
|
67 7PY 0.05877 0.00000 0.00000 0.00103 0.00000
|
|
68 7PZ 0.00000 0.00000 -0.00681 0.00000 0.00000
|
|
69 8PX 0.00000 -0.07014 0.00000 0.00000 -0.03464
|
|
70 8PY 0.07014 0.00000 0.00000 0.03464 0.00000
|
|
71 8PZ 0.00000 0.00000 0.07487 0.00000 0.00000
|
|
72 9PX 0.00000 0.42939 0.00000 0.00000 0.03844
|
|
73 9PY -0.42939 0.00000 0.00000 -0.03844 0.00000
|
|
74 9PZ 0.00000 0.00000 0.36946 0.00000 0.00000
|
|
75 10PX 0.00000 1.23409 0.00000 0.00000 1.31174
|
|
76 10PY -1.23409 0.00000 0.00000 -1.31174 0.00000
|
|
77 10PZ 0.00000 0.00000 -2.41892 0.00000 0.00000
|
|
78 11PX 0.00000 0.06617 0.00000 0.00000 0.32045
|
|
79 11PY -0.06617 0.00000 0.00000 -0.32045 0.00000
|
|
80 11PZ 0.00000 0.00000 -0.25998 0.00000 0.00000
|
|
81 12D 0 0.00000 0.00000 -0.77610 0.00000 0.00000
|
|
82 12D+1 0.00000 -0.31635 0.00000 0.00000 -0.69586
|
|
83 12D-1 0.31635 0.00000 0.00000 0.69586 0.00000
|
|
84 12D+2 -0.00249 0.00000 0.00000 -0.98710 0.00000
|
|
85 12D-2 0.00000 0.00249 0.00000 0.00000 0.98710
|
|
86 13D 0 0.00000 0.00000 -1.22470 0.00000 0.00000
|
|
87 13D+1 0.00000 -0.96475 0.00000 0.00000 -0.11587
|
|
88 13D-1 0.96475 0.00000 0.00000 0.11587 0.00000
|
|
89 13D+2 -0.79088 0.00000 0.00000 -0.42672 0.00000
|
|
90 13D-2 0.00000 0.79088 0.00000 0.00000 0.42672
|
|
91 14D 0 0.00000 0.00000 0.80264 0.00000 0.00000
|
|
92 14D+1 0.00000 0.11482 0.00000 0.00000 -0.06668
|
|
93 14D-1 -0.11482 0.00000 0.00000 0.06668 0.00000
|
|
94 14D+2 0.05270 0.00000 0.00000 -0.03066 0.00000
|
|
95 14D-2 0.00000 -0.05270 0.00000 0.00000 0.03066
|
|
96 15F 0 0.00000 0.00000 0.03374 0.00000 0.00000
|
|
97 15F+1 0.00000 0.61241 0.00000 0.00000 -0.24188
|
|
98 15F-1 -0.61241 0.00000 0.00000 0.24188 0.00000
|
|
99 15F+2 1.30152 0.00000 0.00000 0.82930 0.00000
|
|
100 15F-2 0.00000 -1.30152 0.00000 0.00000 -0.82930
|
|
101 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 15F-3 0.00000 0.00000 1.03189 0.00000 0.00000
|
|
103 16F 0 0.00000 0.00000 0.23921 0.00000 0.00000
|
|
104 16F+1 0.00000 -0.42779 0.00000 0.00000 0.49581
|
|
105 16F-1 0.42779 0.00000 0.00000 -0.49581 0.00000
|
|
106 16F+2 -0.21049 0.00000 0.00000 -0.00786 0.00000
|
|
107 16F-2 0.00000 0.21049 0.00000 0.00000 0.00786
|
|
108 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 16F-3 0.00000 0.00000 0.01478 0.00000 0.00000
|
|
110 17G 0 0.00000 0.00000 -0.07197 0.00000 0.00000
|
|
111 17G+1 0.00000 0.51115 0.00000 0.00000 -0.20227
|
|
112 17G-1 -0.51115 0.00000 0.00000 0.20227 0.00000
|
|
113 17G+2 -0.23079 0.00000 0.00000 0.13352 0.00000
|
|
114 17G-2 0.00000 0.23079 0.00000 0.00000 -0.13352
|
|
115 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 17G-3 0.00000 0.00000 0.23713 0.00000 0.00000
|
|
117 17G+4 -0.13845 0.00000 0.00000 0.10833 0.00000
|
|
118 17G-4 0.00000 -0.13845 0.00000 0.00000 0.10833
|
|
119 3 H 1S -0.01221 0.00000 -0.00252 -0.00467 0.00000
|
|
120 2S 0.12998 0.00000 0.36802 -0.18358 0.00000
|
|
121 3S 1.64157 0.00000 -2.93920 1.76050 0.00000
|
|
122 4S 0.43018 0.00000 -0.17062 0.70652 0.00000
|
|
123 5PX 0.00000 0.00893 0.00000 0.00000 0.05391
|
|
124 5PY -0.02658 0.00000 0.02091 -0.04039 0.00000
|
|
125 5PZ -0.00463 0.00000 -0.05426 0.03678 0.00000
|
|
126 6PX 0.00000 -0.06176 0.00000 0.00000 -0.45429
|
|
127 6PY 0.28232 0.00000 -0.17141 0.36657 0.00000
|
|
128 6PZ 0.04905 0.00000 0.44093 -0.31106 0.00000
|
|
129 7PX 0.00000 0.35494 0.00000 0.00000 0.82862
|
|
130 7PY -1.32564 0.00000 1.12838 -0.85466 0.00000
|
|
131 7PZ 0.33515 0.00000 0.10776 0.35751 0.00000
|
|
132 8D 0 0.03632 0.00000 -0.00262 0.02093 0.00000
|
|
133 8D+1 0.00000 -0.02123 0.00000 0.00000 0.00571
|
|
134 8D-1 -0.01764 0.00000 -0.01608 0.02772 0.00000
|
|
135 8D+2 0.01397 0.00000 -0.00340 0.03756 0.00000
|
|
136 8D-2 0.00000 0.02470 0.00000 0.00000 0.03813
|
|
137 9D 0 -0.36712 0.00000 0.01816 -0.22810 0.00000
|
|
138 9D+1 0.00000 0.20055 0.00000 0.00000 -0.04061
|
|
139 9D-1 0.14672 0.00000 0.10539 -0.25595 0.00000
|
|
140 9D+2 -0.23520 0.00000 0.06042 -0.33472 0.00000
|
|
141 9D-2 0.00000 -0.26908 0.00000 0.00000 -0.39356
|
|
142 10F 0 -0.00441 0.00000 -0.01320 0.00298 0.00000
|
|
143 10F+1 0.00000 -0.00497 0.00000 0.00000 0.01054
|
|
144 10F-1 0.01121 0.00000 0.00763 -0.00157 0.00000
|
|
145 10F+2 -0.00684 0.00000 -0.01014 0.00402 0.00000
|
|
146 10F-2 0.00000 0.00635 0.00000 0.00000 -0.00987
|
|
147 10F+3 0.00000 0.00232 0.00000 0.00000 -0.00301
|
|
148 10F-3 0.01035 0.00000 -0.00537 -0.00983 0.00000
|
|
149 4 H 1S 0.00610 -0.01057 -0.00252 0.00233 -0.00404
|
|
150 2S -0.06499 0.11257 0.36802 0.09179 -0.15898
|
|
151 3S -0.82078 1.42164 -2.93920 -0.88025 1.52464
|
|
152 4S -0.21509 0.37255 -0.17062 -0.35326 0.61187
|
|
153 5PX -0.00765 0.02217 -0.01811 0.00585 0.04377
|
|
154 5PY -0.01334 0.00765 -0.01045 -0.05053 -0.00585
|
|
155 5PZ 0.00231 -0.00401 -0.05426 -0.01839 0.03185
|
|
156 6PX 0.09550 -0.22718 0.14845 -0.03799 -0.38850
|
|
157 6PY 0.11690 -0.09550 0.08571 0.43236 0.03799
|
|
158 6PZ -0.02452 0.04247 0.44093 0.15553 -0.26938
|
|
159 7PX -0.42033 1.08296 -0.97720 -0.01128 0.84815
|
|
160 7PY -0.59761 0.42033 -0.56419 -0.83513 0.01128
|
|
161 7PZ -0.16757 0.29025 0.10776 -0.17876 0.30962
|
|
162 8D 0 -0.01816 0.03145 -0.00262 -0.01047 0.01813
|
|
163 8D+1 -0.01683 0.00793 0.01392 0.01447 -0.01936
|
|
164 8D-1 0.01151 0.01683 0.00804 0.00265 -0.01447
|
|
165 8D+2 -0.01503 -0.01674 0.00170 -0.01921 -0.03277
|
|
166 8D-2 0.01674 -0.00430 0.00294 0.03277 -0.01864
|
|
167 9D 0 0.18356 -0.31793 0.01816 0.11405 -0.19754
|
|
168 9D+1 0.15037 -0.05991 -0.09127 -0.12841 0.18181
|
|
169 9D-1 -0.11373 -0.15037 -0.05270 -0.03353 0.12841
|
|
170 9D+2 0.14301 0.21836 -0.03021 0.21149 0.31535
|
|
171 9D-2 -0.21836 0.10913 -0.05233 -0.31535 0.15265
|
|
172 10F 0 0.00220 -0.00382 -0.01320 -0.00149 0.00258
|
|
173 10F+1 0.00270 -0.00965 -0.00660 0.00389 0.00381
|
|
174 10F-1 0.00653 -0.00270 -0.00381 -0.00830 -0.00389
|
|
175 10F+2 -0.00648 0.00021 0.00507 0.00841 0.00253
|
|
176 10F-2 -0.00021 0.00672 0.00878 -0.00253 -0.00548
|
|
177 10F+3 -0.00201 -0.00116 0.00000 0.00261 0.00150
|
|
178 10F-3 -0.00517 0.00896 -0.00537 0.00491 -0.00851
|
|
179 5 H 1S 0.00610 0.01057 -0.00252 0.00233 0.00404
|
|
180 2S -0.06499 -0.11257 0.36802 0.09179 0.15898
|
|
181 3S -0.82078 -1.42164 -2.93920 -0.88025 -1.52464
|
|
182 4S -0.21509 -0.37255 -0.17062 -0.35326 -0.61187
|
|
183 5PX 0.00765 0.02217 0.01811 -0.00585 0.04377
|
|
184 5PY -0.01334 -0.00765 -0.01045 -0.05053 0.00585
|
|
185 5PZ 0.00231 0.00401 -0.05426 -0.01839 -0.03185
|
|
186 6PX -0.09550 -0.22718 -0.14845 0.03799 -0.38850
|
|
187 6PY 0.11690 0.09550 0.08571 0.43236 -0.03799
|
|
188 6PZ -0.02452 -0.04247 0.44093 0.15553 0.26938
|
|
189 7PX 0.42033 1.08296 0.97720 0.01128 0.84815
|
|
190 7PY -0.59761 -0.42033 -0.56419 -0.83513 -0.01128
|
|
191 7PZ -0.16757 -0.29025 0.10776 -0.17876 -0.30962
|
|
192 8D 0 -0.01816 -0.03145 -0.00262 -0.01047 -0.01813
|
|
193 8D+1 0.01683 0.00793 -0.01392 -0.01447 -0.01936
|
|
194 8D-1 0.01151 -0.01683 0.00804 0.00265 0.01447
|
|
195 8D+2 -0.01503 0.01674 0.00170 -0.01921 0.03277
|
|
196 8D-2 -0.01674 -0.00430 -0.00294 -0.03277 -0.01864
|
|
197 9D 0 0.18356 0.31793 0.01816 0.11405 0.19754
|
|
198 9D+1 -0.15037 -0.05991 0.09127 0.12841 0.18181
|
|
199 9D-1 -0.11373 0.15037 -0.05270 -0.03353 -0.12841
|
|
200 9D+2 0.14301 -0.21836 -0.03021 0.21149 -0.31535
|
|
201 9D-2 0.21836 0.10913 0.05233 0.31535 0.15265
|
|
202 10F 0 0.00220 0.00382 -0.01320 -0.00149 -0.00258
|
|
203 10F+1 -0.00270 -0.00965 0.00660 -0.00389 0.00381
|
|
204 10F-1 0.00653 0.00270 -0.00381 -0.00830 0.00389
|
|
205 10F+2 -0.00648 -0.00021 0.00507 0.00841 -0.00253
|
|
206 10F-2 0.00021 0.00672 -0.00878 0.00253 -0.00548
|
|
207 10F+3 0.00201 -0.00116 0.00000 -0.00261 0.00150
|
|
208 10F-3 -0.00517 -0.00896 -0.00537 0.00491 0.00851
|
|
209 6 H 1S 0.01221 0.00000 -0.00252 0.00467 0.00000
|
|
210 2S -0.12998 0.00000 0.36802 0.18358 0.00000
|
|
211 3S -1.64157 0.00000 -2.93920 -1.76050 0.00000
|
|
212 4S -0.43018 0.00000 -0.17062 -0.70652 0.00000
|
|
213 5PX 0.00000 0.00893 0.00000 0.00000 0.05391
|
|
214 5PY -0.02658 0.00000 -0.02091 -0.04039 0.00000
|
|
215 5PZ -0.00463 0.00000 0.05426 0.03678 0.00000
|
|
216 6PX 0.00000 -0.06176 0.00000 0.00000 -0.45429
|
|
217 6PY 0.28232 0.00000 0.17141 0.36657 0.00000
|
|
218 6PZ 0.04905 0.00000 -0.44093 -0.31106 0.00000
|
|
219 7PX 0.00000 0.35494 0.00000 0.00000 0.82862
|
|
220 7PY -1.32564 0.00000 -1.12838 -0.85466 0.00000
|
|
221 7PZ 0.33515 0.00000 -0.10776 0.35751 0.00000
|
|
222 8D 0 -0.03632 0.00000 -0.00262 -0.02093 0.00000
|
|
223 8D+1 0.00000 0.02123 0.00000 0.00000 -0.00571
|
|
224 8D-1 0.01764 0.00000 -0.01608 -0.02772 0.00000
|
|
225 8D+2 -0.01397 0.00000 -0.00340 -0.03756 0.00000
|
|
226 8D-2 0.00000 -0.02470 0.00000 0.00000 -0.03813
|
|
227 9D 0 0.36712 0.00000 0.01816 0.22810 0.00000
|
|
228 9D+1 0.00000 -0.20055 0.00000 0.00000 0.04061
|
|
229 9D-1 -0.14672 0.00000 0.10539 0.25595 0.00000
|
|
230 9D+2 0.23520 0.00000 0.06042 0.33472 0.00000
|
|
231 9D-2 0.00000 0.26908 0.00000 0.00000 0.39356
|
|
232 10F 0 -0.00441 0.00000 0.01320 0.00298 0.00000
|
|
233 10F+1 0.00000 -0.00497 0.00000 0.00000 0.01054
|
|
234 10F-1 0.01121 0.00000 -0.00763 -0.00157 0.00000
|
|
235 10F+2 -0.00684 0.00000 0.01014 0.00402 0.00000
|
|
236 10F-2 0.00000 0.00635 0.00000 0.00000 -0.00987
|
|
237 10F+3 0.00000 0.00232 0.00000 0.00000 -0.00301
|
|
238 10F-3 0.01035 0.00000 0.00537 -0.00983 0.00000
|
|
239 7 H 1S -0.00610 -0.01057 -0.00252 -0.00233 -0.00404
|
|
240 2S 0.06499 0.11257 0.36802 -0.09179 -0.15898
|
|
241 3S 0.82078 1.42164 -2.93920 0.88025 1.52464
|
|
242 4S 0.21509 0.37255 -0.17062 0.35326 0.61187
|
|
243 5PX 0.00765 0.02217 -0.01811 -0.00585 0.04377
|
|
244 5PY -0.01334 -0.00765 0.01045 -0.05053 0.00585
|
|
245 5PZ 0.00231 0.00401 0.05426 -0.01839 -0.03185
|
|
246 6PX -0.09550 -0.22718 0.14845 0.03799 -0.38850
|
|
247 6PY 0.11690 0.09550 -0.08571 0.43236 -0.03799
|
|
248 6PZ -0.02452 -0.04247 -0.44093 0.15553 0.26938
|
|
249 7PX 0.42033 1.08296 -0.97720 0.01128 0.84815
|
|
250 7PY -0.59761 -0.42033 0.56419 -0.83513 -0.01128
|
|
251 7PZ -0.16757 -0.29025 -0.10776 -0.17876 -0.30962
|
|
252 8D 0 0.01816 0.03145 -0.00262 0.01047 0.01813
|
|
253 8D+1 -0.01683 -0.00793 -0.01392 0.01447 0.01936
|
|
254 8D-1 -0.01151 0.01683 0.00804 -0.00265 -0.01447
|
|
255 8D+2 0.01503 -0.01674 0.00170 0.01921 -0.03277
|
|
256 8D-2 0.01674 0.00430 -0.00294 0.03277 0.01864
|
|
257 9D 0 -0.18356 -0.31793 0.01816 -0.11405 -0.19754
|
|
258 9D+1 0.15037 0.05991 0.09127 -0.12841 -0.18181
|
|
259 9D-1 0.11373 -0.15037 -0.05270 0.03353 0.12841
|
|
260 9D+2 -0.14301 0.21836 -0.03021 -0.21149 0.31535
|
|
261 9D-2 -0.21836 -0.10913 0.05233 -0.31535 -0.15265
|
|
262 10F 0 0.00220 0.00382 0.01320 -0.00149 -0.00258
|
|
263 10F+1 -0.00270 -0.00965 -0.00660 -0.00389 0.00381
|
|
264 10F-1 0.00653 0.00270 0.00381 -0.00830 0.00389
|
|
265 10F+2 -0.00648 -0.00021 -0.00507 0.00841 -0.00253
|
|
266 10F-2 0.00021 0.00672 0.00878 0.00253 -0.00548
|
|
267 10F+3 0.00201 -0.00116 0.00000 -0.00261 0.00150
|
|
268 10F-3 -0.00517 -0.00896 0.00537 0.00491 0.00851
|
|
269 8 H 1S -0.00610 0.01057 -0.00252 -0.00233 0.00404
|
|
270 2S 0.06499 -0.11257 0.36802 -0.09179 0.15898
|
|
271 3S 0.82078 -1.42164 -2.93920 0.88025 -1.52464
|
|
272 4S 0.21509 -0.37255 -0.17062 0.35326 -0.61187
|
|
273 5PX -0.00765 0.02217 0.01811 0.00585 0.04377
|
|
274 5PY -0.01334 0.00765 0.01045 -0.05053 -0.00585
|
|
275 5PZ 0.00231 -0.00401 0.05426 -0.01839 0.03185
|
|
276 6PX 0.09550 -0.22718 -0.14845 -0.03799 -0.38850
|
|
277 6PY 0.11690 -0.09550 -0.08571 0.43236 0.03799
|
|
278 6PZ -0.02452 0.04247 -0.44093 0.15553 -0.26938
|
|
279 7PX -0.42033 1.08296 0.97720 -0.01128 0.84815
|
|
280 7PY -0.59761 0.42033 0.56419 -0.83513 0.01128
|
|
281 7PZ -0.16757 0.29025 -0.10776 -0.17876 0.30962
|
|
282 8D 0 0.01816 -0.03145 -0.00262 0.01047 -0.01813
|
|
283 8D+1 0.01683 -0.00793 0.01392 -0.01447 0.01936
|
|
284 8D-1 -0.01151 -0.01683 0.00804 -0.00265 0.01447
|
|
285 8D+2 0.01503 0.01674 0.00170 0.01921 0.03277
|
|
286 8D-2 -0.01674 0.00430 0.00294 -0.03277 0.01864
|
|
287 9D 0 -0.18356 0.31793 0.01816 -0.11405 0.19754
|
|
288 9D+1 -0.15037 0.05991 -0.09127 0.12841 -0.18181
|
|
289 9D-1 0.11373 0.15037 -0.05270 0.03353 -0.12841
|
|
290 9D+2 -0.14301 -0.21836 -0.03021 -0.21149 -0.31535
|
|
291 9D-2 0.21836 -0.10913 -0.05233 0.31535 -0.15265
|
|
292 10F 0 0.00220 -0.00382 0.01320 -0.00149 0.00258
|
|
293 10F+1 0.00270 -0.00965 0.00660 0.00389 0.00381
|
|
294 10F-1 0.00653 -0.00270 0.00381 -0.00830 -0.00389
|
|
295 10F+2 -0.00648 0.00021 -0.00507 0.00841 0.00253
|
|
296 10F-2 -0.00021 0.00672 -0.00878 -0.00253 -0.00548
|
|
297 10F+3 -0.00201 -0.00116 0.00000 0.00261 0.00150
|
|
298 10F-3 -0.00517 0.00896 0.00537 0.00491 -0.00851
|
|
161 162 163 164 165
|
|
(A1G)--V (A2G)--V (EG)--V (EG)--V (A2U)--V
|
|
Eigenvalues -- 2.98284 3.00514 3.03310 3.03310 3.05434
|
|
1 1 Si 1S 0.01506 0.00000 0.00000 0.00000 0.02469
|
|
2 2S -0.03032 0.00000 0.00000 0.00000 -0.06583
|
|
3 3S 0.15052 0.00000 0.00000 0.00000 0.24077
|
|
4 4S -0.85863 0.00000 0.00000 0.00000 1.85644
|
|
5 5S 5.16416 0.00000 0.00000 0.00000 -2.15840
|
|
6 6S 0.68920 0.00000 0.00000 0.00000 -4.92710
|
|
7 7PX 0.00000 0.00000 -0.00909 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00909 0.00000
|
|
9 7PZ 0.06026 0.00000 0.00000 0.00000 0.00986
|
|
10 8PX 0.00000 0.00000 -0.09236 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.09236 0.00000
|
|
12 8PZ -0.08294 0.00000 0.00000 0.00000 0.05624
|
|
13 9PX 0.00000 0.00000 0.17382 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 -0.17382 0.00000
|
|
15 9PZ -0.57021 0.00000 0.00000 0.00000 -0.65359
|
|
16 10PX 0.00000 0.00000 0.57387 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 -0.57387 0.00000
|
|
18 10PZ 0.95900 0.00000 0.00000 0.00000 5.04122
|
|
19 11PX 0.00000 0.00000 0.85378 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 -0.85378 0.00000
|
|
21 11PZ 0.29947 0.00000 0.00000 0.00000 0.82946
|
|
22 12D 0 -1.09944 0.00000 0.00000 0.00000 -0.60771
|
|
23 12D+1 0.00000 0.00000 -0.17348 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.17348 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.85925 0.00000
|
|
26 12D-2 0.00000 0.00000 -0.85925 0.00000 0.00000
|
|
27 13D 0 -1.19914 0.00000 0.00000 0.00000 -1.01945
|
|
28 13D+1 0.00000 0.00000 0.02871 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 -0.02871 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.25058 0.00000
|
|
31 13D-2 0.00000 0.00000 -0.25058 0.00000 0.00000
|
|
32 14D 0 0.57316 0.00000 0.00000 0.00000 0.52213
|
|
33 14D+1 0.00000 0.00000 -0.04744 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.04744 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.05002 0.00000
|
|
36 14D-2 0.00000 0.00000 -0.05002 0.00000 0.00000
|
|
37 15F 0 0.37468 0.00000 0.00000 0.00000 0.02134
|
|
38 15F+1 0.00000 0.00000 -0.23142 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.23142 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.31162 0.00000
|
|
41 15F-2 0.00000 0.00000 -0.31162 0.00000 0.00000
|
|
42 15F+3 0.00000 0.84336 0.00000 0.00000 0.00000
|
|
43 15F-3 -0.92068 0.00000 0.00000 0.00000 0.52505
|
|
44 16F 0 -0.22429 0.00000 0.00000 0.00000 -0.00748
|
|
45 16F+1 0.00000 0.00000 0.16523 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 -0.16523 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 -0.04816 0.00000
|
|
48 16F-2 0.00000 0.00000 0.04816 0.00000 0.00000
|
|
49 16F+3 0.00000 0.20319 0.00000 0.00000 0.00000
|
|
50 16F-3 -0.05393 0.00000 0.00000 0.00000 -0.31551
|
|
51 17G 0 -0.17065 0.00000 0.00000 0.00000 -0.11329
|
|
52 17G+1 0.00000 0.00000 0.33189 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 -0.33189 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.25545 0.00000
|
|
55 17G-2 0.00000 0.00000 -0.25545 0.00000 0.00000
|
|
56 17G+3 0.00000 -0.31127 0.00000 0.00000 0.00000
|
|
57 17G-3 0.04842 0.00000 0.00000 0.00000 -0.17711
|
|
58 17G+4 0.00000 0.00000 0.00000 -0.06644 0.00000
|
|
59 17G-4 0.00000 0.00000 -0.06644 0.00000 0.00000
|
|
60 2 Si 1S 0.01506 0.00000 0.00000 0.00000 -0.02469
|
|
61 2S -0.03032 0.00000 0.00000 0.00000 0.06583
|
|
62 3S 0.15052 0.00000 0.00000 0.00000 -0.24077
|
|
63 4S -0.85863 0.00000 0.00000 0.00000 -1.85644
|
|
64 5S 5.16416 0.00000 0.00000 0.00000 2.15840
|
|
65 6S 0.68920 0.00000 0.00000 0.00000 4.92710
|
|
66 7PX 0.00000 0.00000 0.00909 0.00000 0.00000
|
|
67 7PY 0.00000 0.00000 0.00000 -0.00909 0.00000
|
|
68 7PZ -0.06026 0.00000 0.00000 0.00000 0.00986
|
|
69 8PX 0.00000 0.00000 0.09236 0.00000 0.00000
|
|
70 8PY 0.00000 0.00000 0.00000 -0.09236 0.00000
|
|
71 8PZ 0.08294 0.00000 0.00000 0.00000 0.05624
|
|
72 9PX 0.00000 0.00000 -0.17382 0.00000 0.00000
|
|
73 9PY 0.00000 0.00000 0.00000 0.17382 0.00000
|
|
74 9PZ 0.57021 0.00000 0.00000 0.00000 -0.65359
|
|
75 10PX 0.00000 0.00000 -0.57387 0.00000 0.00000
|
|
76 10PY 0.00000 0.00000 0.00000 0.57387 0.00000
|
|
77 10PZ -0.95900 0.00000 0.00000 0.00000 5.04122
|
|
78 11PX 0.00000 0.00000 -0.85378 0.00000 0.00000
|
|
79 11PY 0.00000 0.00000 0.00000 0.85378 0.00000
|
|
80 11PZ -0.29947 0.00000 0.00000 0.00000 0.82946
|
|
81 12D 0 -1.09944 0.00000 0.00000 0.00000 0.60771
|
|
82 12D+1 0.00000 0.00000 -0.17348 0.00000 0.00000
|
|
83 12D-1 0.00000 0.00000 0.00000 0.17348 0.00000
|
|
84 12D+2 0.00000 0.00000 0.00000 0.85925 0.00000
|
|
85 12D-2 0.00000 0.00000 -0.85925 0.00000 0.00000
|
|
86 13D 0 -1.19914 0.00000 0.00000 0.00000 1.01945
|
|
87 13D+1 0.00000 0.00000 0.02871 0.00000 0.00000
|
|
88 13D-1 0.00000 0.00000 0.00000 -0.02871 0.00000
|
|
89 13D+2 0.00000 0.00000 0.00000 0.25058 0.00000
|
|
90 13D-2 0.00000 0.00000 -0.25058 0.00000 0.00000
|
|
91 14D 0 0.57316 0.00000 0.00000 0.00000 -0.52213
|
|
92 14D+1 0.00000 0.00000 -0.04744 0.00000 0.00000
|
|
93 14D-1 0.00000 0.00000 0.00000 0.04744 0.00000
|
|
94 14D+2 0.00000 0.00000 0.00000 0.05002 0.00000
|
|
95 14D-2 0.00000 0.00000 -0.05002 0.00000 0.00000
|
|
96 15F 0 -0.37468 0.00000 0.00000 0.00000 0.02134
|
|
97 15F+1 0.00000 0.00000 0.23142 0.00000 0.00000
|
|
98 15F-1 0.00000 0.00000 0.00000 -0.23142 0.00000
|
|
99 15F+2 0.00000 0.00000 0.00000 -0.31162 0.00000
|
|
100 15F-2 0.00000 0.00000 0.31162 0.00000 0.00000
|
|
101 15F+3 0.00000 -0.84336 0.00000 0.00000 0.00000
|
|
102 15F-3 0.92068 0.00000 0.00000 0.00000 0.52505
|
|
103 16F 0 0.22429 0.00000 0.00000 0.00000 -0.00748
|
|
104 16F+1 0.00000 0.00000 -0.16523 0.00000 0.00000
|
|
105 16F-1 0.00000 0.00000 0.00000 0.16523 0.00000
|
|
106 16F+2 0.00000 0.00000 0.00000 0.04816 0.00000
|
|
107 16F-2 0.00000 0.00000 -0.04816 0.00000 0.00000
|
|
108 16F+3 0.00000 -0.20319 0.00000 0.00000 0.00000
|
|
109 16F-3 0.05393 0.00000 0.00000 0.00000 -0.31551
|
|
110 17G 0 -0.17065 0.00000 0.00000 0.00000 0.11329
|
|
111 17G+1 0.00000 0.00000 0.33189 0.00000 0.00000
|
|
112 17G-1 0.00000 0.00000 0.00000 -0.33189 0.00000
|
|
113 17G+2 0.00000 0.00000 0.00000 0.25545 0.00000
|
|
114 17G-2 0.00000 0.00000 -0.25545 0.00000 0.00000
|
|
115 17G+3 0.00000 -0.31127 0.00000 0.00000 0.00000
|
|
116 17G-3 0.04842 0.00000 0.00000 0.00000 0.17711
|
|
117 17G+4 0.00000 0.00000 0.00000 -0.06644 0.00000
|
|
118 17G-4 0.00000 0.00000 -0.06644 0.00000 0.00000
|
|
119 3 H 1S 0.00606 0.00000 0.00000 -0.00936 -0.00117
|
|
120 2S 0.18183 0.00000 0.00000 -0.29307 -0.14537
|
|
121 3S -1.91045 0.00000 0.00000 0.93028 -0.01757
|
|
122 4S -0.41597 0.00000 0.00000 1.08762 0.42217
|
|
123 5PX 0.00000 0.04768 0.05602 0.00000 0.00000
|
|
124 5PY -0.00294 0.00000 0.00000 -0.04736 -0.01729
|
|
125 5PZ 0.04730 0.00000 0.00000 -0.07825 -0.06140
|
|
126 6PX 0.00000 -0.38300 -0.47065 0.00000 0.00000
|
|
127 6PY -0.01079 0.00000 0.00000 0.45576 0.14958
|
|
128 6PZ -0.39893 0.00000 0.00000 0.67166 0.49445
|
|
129 7PX 0.00000 0.77716 0.81006 0.00000 0.00000
|
|
130 7PY 0.60994 0.00000 0.00000 -0.72167 0.20449
|
|
131 7PZ 1.05507 0.00000 0.00000 -0.80663 -0.89123
|
|
132 8D 0 0.02640 0.00000 0.00000 -0.01600 -0.03531
|
|
133 8D+1 0.00000 0.04267 -0.01465 0.00000 0.00000
|
|
134 8D-1 0.03081 0.00000 0.00000 -0.00835 -0.02654
|
|
135 8D+2 -0.00205 0.00000 0.00000 0.03071 0.00022
|
|
136 8D-2 0.00000 0.02750 0.03950 0.00000 0.00000
|
|
137 9D 0 -0.26448 0.00000 0.00000 0.14538 0.40984
|
|
138 9D+1 0.00000 -0.41776 0.14142 0.00000 0.00000
|
|
139 9D-1 -0.34750 0.00000 0.00000 0.07030 0.25693
|
|
140 9D+2 0.05582 0.00000 0.00000 -0.27609 0.04190
|
|
141 9D-2 0.00000 -0.29254 -0.40732 0.00000 0.00000
|
|
142 10F 0 -0.00563 0.00000 0.00000 0.00230 0.00043
|
|
143 10F+1 0.00000 -0.01126 0.00713 0.00000 0.00000
|
|
144 10F-1 -0.00243 0.00000 0.00000 0.01147 0.00363
|
|
145 10F+2 -0.00002 0.00000 0.00000 -0.00127 -0.00219
|
|
146 10F-2 0.00000 -0.00545 0.00081 0.00000 0.00000
|
|
147 10F+3 0.00000 0.00514 0.00619 0.00000 0.00000
|
|
148 10F-3 -0.00587 0.00000 0.00000 -0.00092 -0.00078
|
|
149 4 H 1S 0.00606 0.00000 -0.00811 0.00468 -0.00117
|
|
150 2S 0.18183 0.00000 -0.25381 0.14654 -0.14537
|
|
151 3S -1.91045 0.00000 0.80564 -0.46514 -0.01757
|
|
152 4S -0.41597 0.00000 0.94191 -0.54381 0.42217
|
|
153 5PX 0.00255 -0.02384 0.04953 0.00375 0.01497
|
|
154 5PY 0.00147 0.04130 -0.00375 -0.05386 0.00864
|
|
155 5PZ 0.04730 0.00000 -0.06777 0.03913 -0.06140
|
|
156 6PX 0.00934 0.19150 -0.45948 -0.00645 -0.12954
|
|
157 6PY 0.00539 -0.33169 0.00645 0.46693 -0.07479
|
|
158 6PZ -0.39893 0.00000 0.58168 -0.33583 0.49445
|
|
159 7PX -0.52823 -0.38858 0.74377 0.03828 -0.17710
|
|
160 7PY -0.30497 0.67304 -0.03828 -0.78796 -0.10225
|
|
161 7PZ 1.05507 0.00000 -0.69856 0.40331 -0.89123
|
|
162 8D 0 0.02640 0.00000 -0.01385 0.00800 -0.03531
|
|
163 8D+1 -0.02668 -0.02133 0.00260 -0.00996 0.02298
|
|
164 8D-1 -0.01540 0.03695 0.00996 0.00890 0.01327
|
|
165 8D+2 0.00103 0.02381 -0.03040 -0.02195 -0.00011
|
|
166 8D-2 0.00178 -0.01375 -0.01316 0.03040 -0.00019
|
|
167 9D 0 -0.26448 0.00000 0.12590 -0.07269 0.40984
|
|
168 9D+1 0.30094 0.20888 -0.01737 0.09168 -0.22251
|
|
169 9D-1 0.17375 -0.36179 -0.09168 -0.08849 -0.12847
|
|
170 9D+2 -0.02791 -0.25335 0.29592 0.23647 -0.02095
|
|
171 9D-2 -0.04834 0.14627 0.10523 -0.29592 -0.03629
|
|
172 10F 0 -0.00563 0.00000 0.00199 -0.00115 0.00043
|
|
173 10F+1 0.00210 0.00563 -0.00682 0.00805 -0.00314
|
|
174 10F-1 0.00121 -0.00975 -0.00805 -0.00248 -0.00181
|
|
175 10F+2 0.00001 -0.00472 0.00020 -0.00092 0.00109
|
|
176 10F-2 0.00002 0.00273 0.00115 -0.00020 0.00189
|
|
177 10F+3 0.00000 0.00514 -0.00310 -0.00536 0.00000
|
|
178 10F-3 -0.00587 0.00000 -0.00079 0.00046 -0.00078
|
|
179 5 H 1S 0.00606 0.00000 0.00811 0.00468 -0.00117
|
|
180 2S 0.18183 0.00000 0.25381 0.14654 -0.14537
|
|
181 3S -1.91045 0.00000 -0.80564 -0.46514 -0.01757
|
|
182 4S -0.41597 0.00000 -0.94191 -0.54381 0.42217
|
|
183 5PX -0.00255 -0.02384 0.04953 -0.00375 -0.01497
|
|
184 5PY 0.00147 -0.04130 0.00375 -0.05386 0.00864
|
|
185 5PZ 0.04730 0.00000 0.06777 0.03913 -0.06140
|
|
186 6PX -0.00934 0.19150 -0.45948 0.00645 0.12954
|
|
187 6PY 0.00539 0.33169 -0.00645 0.46693 -0.07479
|
|
188 6PZ -0.39893 0.00000 -0.58168 -0.33583 0.49445
|
|
189 7PX 0.52823 -0.38858 0.74377 -0.03828 0.17710
|
|
190 7PY -0.30497 -0.67304 0.03828 -0.78796 -0.10225
|
|
191 7PZ 1.05507 0.00000 0.69856 0.40331 -0.89123
|
|
192 8D 0 0.02640 0.00000 0.01385 0.00800 -0.03531
|
|
193 8D+1 0.02668 -0.02133 0.00260 0.00996 -0.02298
|
|
194 8D-1 -0.01540 -0.03695 -0.00996 0.00890 0.01327
|
|
195 8D+2 0.00103 -0.02381 0.03040 -0.02195 -0.00011
|
|
196 8D-2 -0.00178 -0.01375 -0.01316 -0.03040 0.00019
|
|
197 9D 0 -0.26448 0.00000 -0.12590 -0.07269 0.40984
|
|
198 9D+1 -0.30094 0.20888 -0.01737 -0.09168 0.22251
|
|
199 9D-1 0.17375 0.36179 0.09168 -0.08849 -0.12847
|
|
200 9D+2 -0.02791 0.25335 -0.29592 0.23647 -0.02095
|
|
201 9D-2 0.04834 0.14627 0.10523 0.29592 0.03629
|
|
202 10F 0 -0.00563 0.00000 -0.00199 -0.00115 0.00043
|
|
203 10F+1 -0.00210 0.00563 -0.00682 -0.00805 0.00314
|
|
204 10F-1 0.00121 0.00975 0.00805 -0.00248 -0.00181
|
|
205 10F+2 0.00001 0.00472 -0.00020 -0.00092 0.00109
|
|
206 10F-2 -0.00002 0.00273 0.00115 0.00020 -0.00189
|
|
207 10F+3 0.00000 0.00514 -0.00310 0.00536 0.00000
|
|
208 10F-3 -0.00587 0.00000 0.00079 0.00046 -0.00078
|
|
209 6 H 1S 0.00606 0.00000 0.00000 -0.00936 0.00117
|
|
210 2S 0.18183 0.00000 0.00000 -0.29307 0.14537
|
|
211 3S -1.91045 0.00000 0.00000 0.93028 0.01757
|
|
212 4S -0.41597 0.00000 0.00000 1.08762 -0.42217
|
|
213 5PX 0.00000 -0.04768 -0.05602 0.00000 0.00000
|
|
214 5PY 0.00294 0.00000 0.00000 0.04736 -0.01729
|
|
215 5PZ -0.04730 0.00000 0.00000 0.07825 -0.06140
|
|
216 6PX 0.00000 0.38300 0.47065 0.00000 0.00000
|
|
217 6PY 0.01079 0.00000 0.00000 -0.45576 0.14958
|
|
218 6PZ 0.39893 0.00000 0.00000 -0.67166 0.49445
|
|
219 7PX 0.00000 -0.77716 -0.81006 0.00000 0.00000
|
|
220 7PY -0.60994 0.00000 0.00000 0.72167 0.20449
|
|
221 7PZ -1.05507 0.00000 0.00000 0.80663 -0.89123
|
|
222 8D 0 0.02640 0.00000 0.00000 -0.01600 0.03531
|
|
223 8D+1 0.00000 0.04267 -0.01465 0.00000 0.00000
|
|
224 8D-1 0.03081 0.00000 0.00000 -0.00835 0.02654
|
|
225 8D+2 -0.00205 0.00000 0.00000 0.03071 -0.00022
|
|
226 8D-2 0.00000 0.02750 0.03950 0.00000 0.00000
|
|
227 9D 0 -0.26448 0.00000 0.00000 0.14538 -0.40984
|
|
228 9D+1 0.00000 -0.41776 0.14142 0.00000 0.00000
|
|
229 9D-1 -0.34750 0.00000 0.00000 0.07030 -0.25693
|
|
230 9D+2 0.05582 0.00000 0.00000 -0.27609 -0.04190
|
|
231 9D-2 0.00000 -0.29254 -0.40732 0.00000 0.00000
|
|
232 10F 0 0.00563 0.00000 0.00000 -0.00230 0.00043
|
|
233 10F+1 0.00000 0.01126 -0.00713 0.00000 0.00000
|
|
234 10F-1 0.00243 0.00000 0.00000 -0.01147 0.00363
|
|
235 10F+2 0.00002 0.00000 0.00000 0.00127 -0.00219
|
|
236 10F-2 0.00000 0.00545 -0.00081 0.00000 0.00000
|
|
237 10F+3 0.00000 -0.00514 -0.00619 0.00000 0.00000
|
|
238 10F-3 0.00587 0.00000 0.00000 0.00092 -0.00078
|
|
239 7 H 1S 0.00606 0.00000 0.00811 0.00468 0.00117
|
|
240 2S 0.18183 0.00000 0.25381 0.14654 0.14537
|
|
241 3S -1.91045 0.00000 -0.80564 -0.46514 0.01757
|
|
242 4S -0.41597 0.00000 -0.94191 -0.54381 -0.42217
|
|
243 5PX 0.00255 0.02384 -0.04953 0.00375 -0.01497
|
|
244 5PY -0.00147 0.04130 -0.00375 0.05386 0.00864
|
|
245 5PZ -0.04730 0.00000 -0.06777 -0.03913 -0.06140
|
|
246 6PX 0.00934 -0.19150 0.45948 -0.00645 0.12954
|
|
247 6PY -0.00539 -0.33169 0.00645 -0.46693 -0.07479
|
|
248 6PZ 0.39893 0.00000 0.58168 0.33583 0.49445
|
|
249 7PX -0.52823 0.38858 -0.74377 0.03828 0.17710
|
|
250 7PY 0.30497 0.67304 -0.03828 0.78796 -0.10225
|
|
251 7PZ -1.05507 0.00000 -0.69856 -0.40331 -0.89123
|
|
252 8D 0 0.02640 0.00000 0.01385 0.00800 0.03531
|
|
253 8D+1 0.02668 -0.02133 0.00260 0.00996 0.02298
|
|
254 8D-1 -0.01540 -0.03695 -0.00996 0.00890 -0.01327
|
|
255 8D+2 0.00103 -0.02381 0.03040 -0.02195 0.00011
|
|
256 8D-2 -0.00178 -0.01375 -0.01316 -0.03040 -0.00019
|
|
257 9D 0 -0.26448 0.00000 -0.12590 -0.07269 -0.40984
|
|
258 9D+1 -0.30094 0.20888 -0.01737 -0.09168 -0.22251
|
|
259 9D-1 0.17375 0.36179 0.09168 -0.08849 0.12847
|
|
260 9D+2 -0.02791 0.25335 -0.29592 0.23647 0.02095
|
|
261 9D-2 0.04834 0.14627 0.10523 0.29592 -0.03629
|
|
262 10F 0 0.00563 0.00000 0.00199 0.00115 0.00043
|
|
263 10F+1 0.00210 -0.00563 0.00682 0.00805 0.00314
|
|
264 10F-1 -0.00121 -0.00975 -0.00805 0.00248 -0.00181
|
|
265 10F+2 -0.00001 -0.00472 0.00020 0.00092 0.00109
|
|
266 10F-2 0.00002 -0.00273 -0.00115 -0.00020 -0.00189
|
|
267 10F+3 0.00000 -0.00514 0.00310 -0.00536 0.00000
|
|
268 10F-3 0.00587 0.00000 -0.00079 -0.00046 -0.00078
|
|
269 8 H 1S 0.00606 0.00000 -0.00811 0.00468 0.00117
|
|
270 2S 0.18183 0.00000 -0.25381 0.14654 0.14537
|
|
271 3S -1.91045 0.00000 0.80564 -0.46514 0.01757
|
|
272 4S -0.41597 0.00000 0.94191 -0.54381 -0.42217
|
|
273 5PX -0.00255 0.02384 -0.04953 -0.00375 0.01497
|
|
274 5PY -0.00147 -0.04130 0.00375 0.05386 0.00864
|
|
275 5PZ -0.04730 0.00000 0.06777 -0.03913 -0.06140
|
|
276 6PX -0.00934 -0.19150 0.45948 0.00645 -0.12954
|
|
277 6PY -0.00539 0.33169 -0.00645 -0.46693 -0.07479
|
|
278 6PZ 0.39893 0.00000 -0.58168 0.33583 0.49445
|
|
279 7PX 0.52823 0.38858 -0.74377 -0.03828 -0.17710
|
|
280 7PY 0.30497 -0.67304 0.03828 0.78796 -0.10225
|
|
281 7PZ -1.05507 0.00000 0.69856 -0.40331 -0.89123
|
|
282 8D 0 0.02640 0.00000 -0.01385 0.00800 0.03531
|
|
283 8D+1 -0.02668 -0.02133 0.00260 -0.00996 -0.02298
|
|
284 8D-1 -0.01540 0.03695 0.00996 0.00890 -0.01327
|
|
285 8D+2 0.00103 0.02381 -0.03040 -0.02195 0.00011
|
|
286 8D-2 0.00178 -0.01375 -0.01316 0.03040 0.00019
|
|
287 9D 0 -0.26448 0.00000 0.12590 -0.07269 -0.40984
|
|
288 9D+1 0.30094 0.20888 -0.01737 0.09168 0.22251
|
|
289 9D-1 0.17375 -0.36179 -0.09168 -0.08849 0.12847
|
|
290 9D+2 -0.02791 -0.25335 0.29592 0.23647 0.02095
|
|
291 9D-2 -0.04834 0.14627 0.10523 -0.29592 0.03629
|
|
292 10F 0 0.00563 0.00000 -0.00199 0.00115 0.00043
|
|
293 10F+1 -0.00210 -0.00563 0.00682 -0.00805 -0.00314
|
|
294 10F-1 -0.00121 0.00975 0.00805 0.00248 -0.00181
|
|
295 10F+2 -0.00001 0.00472 -0.00020 0.00092 0.00109
|
|
296 10F-2 -0.00002 -0.00273 -0.00115 0.00020 0.00189
|
|
297 10F+3 0.00000 -0.00514 0.00310 0.00536 0.00000
|
|
298 10F-3 0.00587 0.00000 0.00079 -0.00046 -0.00078
|
|
166 167 168 169 170
|
|
(A2U)--V (EG)--V (EG)--V (EU)--V (EU)--V
|
|
Eigenvalues -- 3.10784 3.14574 3.14574 3.17718 3.17718
|
|
1 1 Si 1S 0.02382 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.01835 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.26960 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 1.73732 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -1.82179 0.00000 0.00000 0.00000 0.00000
|
|
6 6S -7.04593 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 -0.02234 0.00000 0.02336 0.00000
|
|
8 7PY 0.00000 0.00000 -0.02234 0.00000 -0.02336
|
|
9 7PZ -0.00600 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.12078 0.00000 -0.14027 0.00000
|
|
11 8PY 0.00000 0.00000 0.12078 0.00000 0.14027
|
|
12 8PZ 0.14877 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 -0.07266 0.00000 -0.17883 0.00000
|
|
14 9PY 0.00000 0.00000 -0.07266 0.00000 0.17883
|
|
15 9PZ -0.57747 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 1.70103 0.00000 -0.01207 0.00000
|
|
17 10PY 0.00000 0.00000 1.70103 0.00000 0.01207
|
|
18 10PZ 8.12901 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.11841 0.00000 0.31584 0.00000
|
|
20 11PY 0.00000 0.00000 0.11841 0.00000 -0.31584
|
|
21 11PZ 1.76556 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 -2.70302 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 -1.05219 0.00000 0.10560 0.00000
|
|
24 12D-1 0.00000 0.00000 -1.05219 0.00000 -0.10560
|
|
25 12D+2 0.00000 0.00000 -0.14376 0.00000 -0.04403
|
|
26 12D-2 0.00000 -0.14376 0.00000 0.04403 0.00000
|
|
27 13D 0 -2.01022 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.39153 0.00000 -0.20892 0.00000
|
|
29 13D-1 0.00000 0.00000 0.39153 0.00000 0.20892
|
|
30 13D+2 0.00000 0.00000 0.21037 0.00000 0.24292
|
|
31 13D-2 0.00000 0.21037 0.00000 -0.24292 0.00000
|
|
32 14D 0 0.45694 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.07574 0.00000 -0.16427 0.00000
|
|
34 14D-1 0.00000 0.00000 0.07574 0.00000 0.16427
|
|
35 14D+2 0.00000 0.00000 -0.16853 0.00000 -0.27228
|
|
36 14D-2 0.00000 -0.16853 0.00000 0.27228 0.00000
|
|
37 15F 0 1.06715 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.30541 0.00000 0.01090 0.00000
|
|
39 15F-1 0.00000 0.00000 0.30541 0.00000 -0.01090
|
|
40 15F+2 0.00000 0.00000 0.02889 0.00000 -0.05606
|
|
41 15F-2 0.00000 0.02889 0.00000 0.05606 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 -0.39078 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 -0.16939 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 -0.27240 0.00000 0.28844 0.00000
|
|
46 16F-1 0.00000 0.00000 -0.27240 0.00000 -0.28844
|
|
47 16F+2 0.00000 0.00000 -0.15237 0.00000 -0.10078
|
|
48 16F-2 0.00000 -0.15237 0.00000 0.10078 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 -0.23497 0.00000 0.00000 0.00000 0.00000
|
|
51 17G 0 -1.08504 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 -0.33777 0.00000 0.28931 0.00000
|
|
53 17G-1 0.00000 0.00000 -0.33777 0.00000 -0.28931
|
|
54 17G+2 0.00000 0.00000 -0.17248 0.00000 -0.16367
|
|
55 17G-2 0.00000 -0.17248 0.00000 0.16367 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 -0.50922 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.86718 0.00000 0.79477
|
|
59 17G-4 0.00000 -0.86718 0.00000 0.79477 0.00000
|
|
60 2 Si 1S -0.02382 0.00000 0.00000 0.00000 0.00000
|
|
61 2S 0.01835 0.00000 0.00000 0.00000 0.00000
|
|
62 3S -0.26960 0.00000 0.00000 0.00000 0.00000
|
|
63 4S -1.73732 0.00000 0.00000 0.00000 0.00000
|
|
64 5S 1.82179 0.00000 0.00000 0.00000 0.00000
|
|
65 6S 7.04593 0.00000 0.00000 0.00000 0.00000
|
|
66 7PX 0.00000 0.02234 0.00000 0.02336 0.00000
|
|
67 7PY 0.00000 0.00000 0.02234 0.00000 -0.02336
|
|
68 7PZ -0.00600 0.00000 0.00000 0.00000 0.00000
|
|
69 8PX 0.00000 -0.12078 0.00000 -0.14027 0.00000
|
|
70 8PY 0.00000 0.00000 -0.12078 0.00000 0.14027
|
|
71 8PZ 0.14877 0.00000 0.00000 0.00000 0.00000
|
|
72 9PX 0.00000 0.07266 0.00000 -0.17883 0.00000
|
|
73 9PY 0.00000 0.00000 0.07266 0.00000 0.17883
|
|
74 9PZ -0.57747 0.00000 0.00000 0.00000 0.00000
|
|
75 10PX 0.00000 -1.70103 0.00000 -0.01207 0.00000
|
|
76 10PY 0.00000 0.00000 -1.70103 0.00000 0.01207
|
|
77 10PZ 8.12901 0.00000 0.00000 0.00000 0.00000
|
|
78 11PX 0.00000 -0.11841 0.00000 0.31584 0.00000
|
|
79 11PY 0.00000 0.00000 -0.11841 0.00000 -0.31584
|
|
80 11PZ 1.76556 0.00000 0.00000 0.00000 0.00000
|
|
81 12D 0 2.70302 0.00000 0.00000 0.00000 0.00000
|
|
82 12D+1 0.00000 -1.05219 0.00000 -0.10560 0.00000
|
|
83 12D-1 0.00000 0.00000 -1.05219 0.00000 0.10560
|
|
84 12D+2 0.00000 0.00000 -0.14376 0.00000 0.04403
|
|
85 12D-2 0.00000 -0.14376 0.00000 -0.04403 0.00000
|
|
86 13D 0 2.01022 0.00000 0.00000 0.00000 0.00000
|
|
87 13D+1 0.00000 0.39153 0.00000 0.20892 0.00000
|
|
88 13D-1 0.00000 0.00000 0.39153 0.00000 -0.20892
|
|
89 13D+2 0.00000 0.00000 0.21037 0.00000 -0.24292
|
|
90 13D-2 0.00000 0.21037 0.00000 0.24292 0.00000
|
|
91 14D 0 -0.45694 0.00000 0.00000 0.00000 0.00000
|
|
92 14D+1 0.00000 0.07574 0.00000 0.16427 0.00000
|
|
93 14D-1 0.00000 0.00000 0.07574 0.00000 -0.16427
|
|
94 14D+2 0.00000 0.00000 -0.16853 0.00000 0.27228
|
|
95 14D-2 0.00000 -0.16853 0.00000 -0.27228 0.00000
|
|
96 15F 0 1.06715 0.00000 0.00000 0.00000 0.00000
|
|
97 15F+1 0.00000 -0.30541 0.00000 0.01090 0.00000
|
|
98 15F-1 0.00000 0.00000 -0.30541 0.00000 -0.01090
|
|
99 15F+2 0.00000 0.00000 -0.02889 0.00000 -0.05606
|
|
100 15F-2 0.00000 -0.02889 0.00000 0.05606 0.00000
|
|
101 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 15F-3 -0.39078 0.00000 0.00000 0.00000 0.00000
|
|
103 16F 0 -0.16939 0.00000 0.00000 0.00000 0.00000
|
|
104 16F+1 0.00000 0.27240 0.00000 0.28844 0.00000
|
|
105 16F-1 0.00000 0.00000 0.27240 0.00000 -0.28844
|
|
106 16F+2 0.00000 0.00000 0.15237 0.00000 -0.10078
|
|
107 16F-2 0.00000 0.15237 0.00000 0.10078 0.00000
|
|
108 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 16F-3 -0.23497 0.00000 0.00000 0.00000 0.00000
|
|
110 17G 0 1.08504 0.00000 0.00000 0.00000 0.00000
|
|
111 17G+1 0.00000 -0.33777 0.00000 -0.28931 0.00000
|
|
112 17G-1 0.00000 0.00000 -0.33777 0.00000 0.28931
|
|
113 17G+2 0.00000 0.00000 -0.17248 0.00000 0.16367
|
|
114 17G-2 0.00000 -0.17248 0.00000 -0.16367 0.00000
|
|
115 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 17G-3 0.50922 0.00000 0.00000 0.00000 0.00000
|
|
117 17G+4 0.00000 0.00000 0.86718 0.00000 -0.79477
|
|
118 17G-4 0.00000 -0.86718 0.00000 -0.79477 0.00000
|
|
119 3 H 1S 0.00523 0.00000 0.00029 0.00000 -0.00765
|
|
120 2S -0.16247 0.00000 -0.48044 0.00000 -0.53210
|
|
121 3S -1.14668 0.00000 -0.36064 0.00000 0.12610
|
|
122 4S 0.21183 0.00000 0.27254 0.00000 0.60364
|
|
123 5PX 0.00000 0.06150 0.00000 -0.06808 0.00000
|
|
124 5PY -0.06802 0.00000 -0.09606 0.00000 -0.09259
|
|
125 5PZ 0.03768 0.00000 -0.00990 0.00000 -0.04715
|
|
126 6PX 0.00000 -0.48024 0.00000 0.54241 0.00000
|
|
127 6PY 0.55358 0.00000 0.85315 0.00000 0.81746
|
|
128 6PZ -0.27329 0.00000 0.04676 0.00000 0.39362
|
|
129 7PX 0.00000 -0.20109 0.00000 -0.05032 0.00000
|
|
130 7PY 0.20195 0.00000 -0.48871 0.00000 -0.64506
|
|
131 7PZ 0.11731 0.00000 0.25175 0.00000 -0.25200
|
|
132 8D 0 -0.00401 0.00000 0.01960 0.00000 0.01095
|
|
133 8D+1 0.00000 -0.04387 0.00000 0.03620 0.00000
|
|
134 8D-1 -0.01977 0.00000 -0.00569 0.00000 0.00455
|
|
135 8D+2 -0.01538 0.00000 -0.00567 0.00000 -0.01174
|
|
136 8D-2 0.00000 -0.02797 0.00000 0.01250 0.00000
|
|
137 9D 0 0.10636 0.00000 -0.16020 0.00000 -0.08399
|
|
138 9D+1 0.00000 0.45537 0.00000 -0.36263 0.00000
|
|
139 9D-1 0.19200 0.00000 0.00833 0.00000 -0.07415
|
|
140 9D+2 0.25488 0.00000 0.12007 0.00000 0.15344
|
|
141 9D-2 0.00000 0.38746 0.00000 -0.20509 0.00000
|
|
142 10F 0 -0.00431 0.00000 -0.00553 0.00000 -0.00280
|
|
143 10F+1 0.00000 0.01063 0.00000 -0.00942 0.00000
|
|
144 10F-1 -0.01893 0.00000 0.00732 0.00000 0.01056
|
|
145 10F+2 0.01665 0.00000 0.00739 0.00000 0.01351
|
|
146 10F-2 0.00000 -0.01016 0.00000 0.00681 0.00000
|
|
147 10F+3 0.00000 0.02826 0.00000 -0.02819 0.00000
|
|
148 10F-3 -0.01013 0.00000 0.00285 0.00000 0.00807
|
|
149 4 H 1S 0.00523 -0.00025 -0.00015 -0.00663 0.00383
|
|
150 2S -0.16247 0.41608 0.24022 -0.46081 0.26605
|
|
151 3S -1.14668 0.31232 0.18032 0.10920 -0.06305
|
|
152 4S 0.21183 -0.23602 -0.13627 0.52276 -0.30182
|
|
153 5PX 0.05890 -0.05667 -0.06822 0.05243 -0.06957
|
|
154 5PY 0.03401 -0.06822 0.02211 0.06957 0.02791
|
|
155 5PZ 0.03768 0.00857 0.00495 -0.04083 0.02357
|
|
156 6PX -0.47942 0.51980 0.57737 -0.47749 0.58884
|
|
157 6PY -0.27679 0.57737 -0.14690 -0.58884 -0.20244
|
|
158 6PZ -0.27329 -0.04050 -0.02338 0.34088 -0.19681
|
|
159 7PX -0.17489 -0.41680 -0.12454 0.47122 -0.30111
|
|
160 7PY -0.10097 -0.12454 -0.27299 0.30111 -0.12353
|
|
161 7PZ 0.11731 -0.21802 -0.12588 -0.21824 0.12600
|
|
162 8D 0 -0.00401 -0.01697 -0.00980 0.00948 -0.00547
|
|
163 8D+1 0.01712 -0.01523 0.01653 0.00564 0.01765
|
|
164 8D-1 0.00988 0.01653 -0.03432 -0.01765 -0.02601
|
|
165 8D+2 0.00769 0.00966 -0.02240 -0.00033 -0.01231
|
|
166 8D-2 0.01332 -0.01124 0.00966 0.01193 0.00033
|
|
167 9D 0 0.10636 0.13874 0.08010 -0.07274 0.04199
|
|
168 9D+1 -0.16628 0.12009 -0.19358 -0.03504 -0.18913
|
|
169 9D-1 -0.09600 -0.19358 0.34361 0.18913 0.25344
|
|
170 9D+2 -0.12744 -0.11578 0.32062 0.02236 0.19218
|
|
171 9D-2 -0.22073 0.18692 -0.11578 -0.16635 -0.02236
|
|
172 10F 0 -0.00431 0.00479 0.00276 -0.00243 0.00140
|
|
173 10F+1 0.01639 0.00815 -0.00143 -0.01028 0.00049
|
|
174 10F-1 0.00946 -0.00143 0.00980 -0.00049 0.00971
|
|
175 10F+2 -0.00832 0.00760 -0.00577 -0.00880 -0.00173
|
|
176 10F-2 -0.01442 0.00300 0.00760 -0.00843 0.00880
|
|
177 10F+3 0.00000 -0.01413 0.02447 0.01410 0.02441
|
|
178 10F-3 -0.01013 -0.00246 -0.00142 0.00698 -0.00403
|
|
179 5 H 1S 0.00523 0.00025 -0.00015 0.00663 0.00383
|
|
180 2S -0.16247 -0.41608 0.24022 0.46081 0.26605
|
|
181 3S -1.14668 -0.31232 0.18032 -0.10920 -0.06305
|
|
182 4S 0.21183 0.23602 -0.13627 -0.52276 -0.30182
|
|
183 5PX -0.05890 -0.05667 0.06822 0.05243 0.06957
|
|
184 5PY 0.03401 0.06822 0.02211 -0.06957 0.02791
|
|
185 5PZ 0.03768 -0.00857 0.00495 0.04083 0.02357
|
|
186 6PX 0.47942 0.51980 -0.57737 -0.47749 -0.58884
|
|
187 6PY -0.27679 -0.57737 -0.14690 0.58884 -0.20244
|
|
188 6PZ -0.27329 0.04050 -0.02338 -0.34088 -0.19681
|
|
189 7PX 0.17489 -0.41680 0.12454 0.47122 0.30111
|
|
190 7PY -0.10097 0.12454 -0.27299 -0.30111 -0.12353
|
|
191 7PZ 0.11731 0.21802 -0.12588 0.21824 0.12600
|
|
192 8D 0 -0.00401 0.01697 -0.00980 -0.00948 -0.00547
|
|
193 8D+1 -0.01712 -0.01523 -0.01653 0.00564 -0.01765
|
|
194 8D-1 0.00988 -0.01653 -0.03432 0.01765 -0.02601
|
|
195 8D+2 0.00769 -0.00966 -0.02240 0.00033 -0.01231
|
|
196 8D-2 -0.01332 -0.01124 -0.00966 0.01193 -0.00033
|
|
197 9D 0 0.10636 -0.13874 0.08010 0.07274 0.04199
|
|
198 9D+1 0.16628 0.12009 0.19358 -0.03504 0.18913
|
|
199 9D-1 -0.09600 0.19358 0.34361 -0.18913 0.25344
|
|
200 9D+2 -0.12744 0.11578 0.32062 -0.02236 0.19218
|
|
201 9D-2 0.22073 0.18692 0.11578 -0.16635 0.02236
|
|
202 10F 0 -0.00431 -0.00479 0.00276 0.00243 0.00140
|
|
203 10F+1 -0.01639 0.00815 0.00143 -0.01028 -0.00049
|
|
204 10F-1 0.00946 0.00143 0.00980 0.00049 0.00971
|
|
205 10F+2 -0.00832 -0.00760 -0.00577 0.00880 -0.00173
|
|
206 10F-2 0.01442 0.00300 -0.00760 -0.00843 -0.00880
|
|
207 10F+3 0.00000 -0.01413 -0.02447 0.01410 -0.02441
|
|
208 10F-3 -0.01013 0.00246 -0.00142 -0.00698 -0.00403
|
|
209 6 H 1S -0.00523 0.00000 0.00029 0.00000 0.00765
|
|
210 2S 0.16247 0.00000 -0.48044 0.00000 0.53210
|
|
211 3S 1.14668 0.00000 -0.36064 0.00000 -0.12610
|
|
212 4S -0.21183 0.00000 0.27254 0.00000 -0.60364
|
|
213 5PX 0.00000 -0.06150 0.00000 -0.06808 0.00000
|
|
214 5PY -0.06802 0.00000 0.09606 0.00000 -0.09259
|
|
215 5PZ 0.03768 0.00000 0.00990 0.00000 -0.04715
|
|
216 6PX 0.00000 0.48024 0.00000 0.54241 0.00000
|
|
217 6PY 0.55358 0.00000 -0.85315 0.00000 0.81746
|
|
218 6PZ -0.27329 0.00000 -0.04676 0.00000 0.39362
|
|
219 7PX 0.00000 0.20109 0.00000 -0.05032 0.00000
|
|
220 7PY 0.20195 0.00000 0.48871 0.00000 -0.64506
|
|
221 7PZ 0.11731 0.00000 -0.25175 0.00000 -0.25200
|
|
222 8D 0 0.00401 0.00000 0.01960 0.00000 -0.01095
|
|
223 8D+1 0.00000 -0.04387 0.00000 -0.03620 0.00000
|
|
224 8D-1 0.01977 0.00000 -0.00569 0.00000 -0.00455
|
|
225 8D+2 0.01538 0.00000 -0.00567 0.00000 0.01174
|
|
226 8D-2 0.00000 -0.02797 0.00000 -0.01250 0.00000
|
|
227 9D 0 -0.10636 0.00000 -0.16020 0.00000 0.08399
|
|
228 9D+1 0.00000 0.45537 0.00000 0.36263 0.00000
|
|
229 9D-1 -0.19200 0.00000 0.00833 0.00000 0.07415
|
|
230 9D+2 -0.25488 0.00000 0.12007 0.00000 -0.15344
|
|
231 9D-2 0.00000 0.38746 0.00000 0.20509 0.00000
|
|
232 10F 0 -0.00431 0.00000 0.00553 0.00000 -0.00280
|
|
233 10F+1 0.00000 -0.01063 0.00000 -0.00942 0.00000
|
|
234 10F-1 -0.01893 0.00000 -0.00732 0.00000 0.01056
|
|
235 10F+2 0.01665 0.00000 -0.00739 0.00000 0.01351
|
|
236 10F-2 0.00000 0.01016 0.00000 0.00681 0.00000
|
|
237 10F+3 0.00000 -0.02826 0.00000 -0.02819 0.00000
|
|
238 10F-3 -0.01013 0.00000 -0.00285 0.00000 0.00807
|
|
239 7 H 1S -0.00523 0.00025 -0.00015 -0.00663 -0.00383
|
|
240 2S 0.16247 -0.41608 0.24022 -0.46081 -0.26605
|
|
241 3S 1.14668 -0.31232 0.18032 0.10920 0.06305
|
|
242 4S -0.21183 0.23602 -0.13627 0.52276 0.30182
|
|
243 5PX -0.05890 0.05667 -0.06822 0.05243 0.06957
|
|
244 5PY 0.03401 -0.06822 -0.02211 -0.06957 0.02791
|
|
245 5PZ 0.03768 0.00857 -0.00495 0.04083 0.02357
|
|
246 6PX 0.47942 -0.51980 0.57737 -0.47749 -0.58884
|
|
247 6PY -0.27679 0.57737 0.14690 0.58884 -0.20244
|
|
248 6PZ -0.27329 -0.04050 0.02338 -0.34088 -0.19681
|
|
249 7PX 0.17489 0.41680 -0.12454 0.47122 0.30111
|
|
250 7PY -0.10097 -0.12454 0.27299 -0.30111 -0.12353
|
|
251 7PZ 0.11731 -0.21802 0.12588 0.21824 0.12600
|
|
252 8D 0 0.00401 0.01697 -0.00980 0.00948 0.00547
|
|
253 8D+1 0.01712 -0.01523 -0.01653 -0.00564 0.01765
|
|
254 8D-1 -0.00988 -0.01653 -0.03432 -0.01765 0.02601
|
|
255 8D+2 -0.00769 -0.00966 -0.02240 -0.00033 0.01231
|
|
256 8D-2 0.01332 -0.01124 -0.00966 -0.01193 0.00033
|
|
257 9D 0 -0.10636 -0.13874 0.08010 -0.07274 -0.04199
|
|
258 9D+1 -0.16628 0.12009 0.19358 0.03504 -0.18913
|
|
259 9D-1 0.09600 0.19358 0.34361 0.18913 -0.25344
|
|
260 9D+2 0.12744 0.11578 0.32062 0.02236 -0.19218
|
|
261 9D-2 -0.22073 0.18692 0.11578 0.16635 -0.02236
|
|
262 10F 0 -0.00431 0.00479 -0.00276 0.00243 0.00140
|
|
263 10F+1 -0.01639 -0.00815 -0.00143 -0.01028 -0.00049
|
|
264 10F-1 0.00946 -0.00143 -0.00980 0.00049 0.00971
|
|
265 10F+2 -0.00832 0.00760 0.00577 0.00880 -0.00173
|
|
266 10F-2 0.01442 -0.00300 0.00760 -0.00843 -0.00880
|
|
267 10F+3 0.00000 0.01413 0.02447 0.01410 -0.02441
|
|
268 10F-3 -0.01013 -0.00246 0.00142 -0.00698 -0.00403
|
|
269 8 H 1S -0.00523 -0.00025 -0.00015 0.00663 -0.00383
|
|
270 2S 0.16247 0.41608 0.24022 0.46081 -0.26605
|
|
271 3S 1.14668 0.31232 0.18032 -0.10920 0.06305
|
|
272 4S -0.21183 -0.23602 -0.13627 -0.52276 0.30182
|
|
273 5PX 0.05890 0.05667 0.06822 0.05243 -0.06957
|
|
274 5PY 0.03401 0.06822 -0.02211 0.06957 0.02791
|
|
275 5PZ 0.03768 -0.00857 -0.00495 -0.04083 0.02357
|
|
276 6PX -0.47942 -0.51980 -0.57737 -0.47749 0.58884
|
|
277 6PY -0.27679 -0.57737 0.14690 -0.58884 -0.20244
|
|
278 6PZ -0.27329 0.04050 0.02338 0.34088 -0.19681
|
|
279 7PX -0.17489 0.41680 0.12454 0.47122 -0.30111
|
|
280 7PY -0.10097 0.12454 0.27299 0.30111 -0.12353
|
|
281 7PZ 0.11731 0.21802 0.12588 -0.21824 0.12600
|
|
282 8D 0 0.00401 -0.01697 -0.00980 -0.00948 0.00547
|
|
283 8D+1 -0.01712 -0.01523 0.01653 -0.00564 -0.01765
|
|
284 8D-1 -0.00988 0.01653 -0.03432 0.01765 0.02601
|
|
285 8D+2 -0.00769 0.00966 -0.02240 0.00033 0.01231
|
|
286 8D-2 -0.01332 -0.01124 0.00966 -0.01193 -0.00033
|
|
287 9D 0 -0.10636 0.13874 0.08010 0.07274 -0.04199
|
|
288 9D+1 0.16628 0.12009 -0.19358 0.03504 0.18913
|
|
289 9D-1 0.09600 -0.19358 0.34361 -0.18913 -0.25344
|
|
290 9D+2 0.12744 -0.11578 0.32062 -0.02236 -0.19218
|
|
291 9D-2 0.22073 0.18692 -0.11578 0.16635 0.02236
|
|
292 10F 0 -0.00431 -0.00479 -0.00276 -0.00243 0.00140
|
|
293 10F+1 0.01639 -0.00815 0.00143 -0.01028 0.00049
|
|
294 10F-1 0.00946 0.00143 -0.00980 -0.00049 0.00971
|
|
295 10F+2 -0.00832 -0.00760 0.00577 -0.00880 -0.00173
|
|
296 10F-2 -0.01442 -0.00300 -0.00760 -0.00843 0.00880
|
|
297 10F+3 0.00000 0.01413 -0.02447 0.01410 0.02441
|
|
298 10F-3 -0.01013 0.00246 0.00142 0.00698 -0.00403
|
|
171 172 173 174 175
|
|
(EU)--V (EU)--V (EG)--V (EG)--V (A1G)--V
|
|
Eigenvalues -- 3.22294 3.22294 3.31358 3.31358 3.42857
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.04155
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.11621
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.40189
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.99567
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 8.46876
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 -0.90971
|
|
7 7PX 0.00000 -0.00309 0.00000 0.01443 0.00000
|
|
8 7PY 0.00309 0.00000 0.01443 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00145
|
|
10 8PX 0.00000 0.04233 0.00000 0.01589 0.00000
|
|
11 8PY -0.04233 0.00000 0.01589 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.11036
|
|
13 9PX 0.00000 -0.04087 0.00000 -0.20380 0.00000
|
|
14 9PY 0.04087 0.00000 -0.20380 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.04973
|
|
16 10PX 0.00000 0.07991 0.00000 1.98073 0.00000
|
|
17 10PY -0.07991 0.00000 1.98073 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 2.66825
|
|
19 11PX 0.00000 -0.38988 0.00000 0.39346 0.00000
|
|
20 11PY 0.38988 0.00000 0.39346 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.29615
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -1.24344
|
|
23 12D+1 0.00000 0.24907 0.00000 -1.34815 0.00000
|
|
24 12D-1 -0.24907 0.00000 -1.34815 0.00000 0.00000
|
|
25 12D+2 -0.81563 0.00000 -0.08875 0.00000 0.00000
|
|
26 12D-2 0.00000 0.81563 0.00000 -0.08875 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 -0.05173
|
|
28 13D+1 0.00000 0.86103 0.00000 -1.73386 0.00000
|
|
29 13D-1 -0.86103 0.00000 -1.73386 0.00000 0.00000
|
|
30 13D+2 -0.49040 0.00000 -0.08147 0.00000 0.00000
|
|
31 13D-2 0.00000 0.49040 0.00000 -0.08147 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00186
|
|
33 14D+1 0.00000 -0.04899 0.00000 0.80214 0.00000
|
|
34 14D-1 0.04899 0.00000 0.80214 0.00000 0.00000
|
|
35 14D+2 0.13351 0.00000 -0.13302 0.00000 0.00000
|
|
36 14D-2 0.00000 -0.13351 0.00000 -0.13302 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.33860
|
|
38 15F+1 0.00000 0.49514 0.00000 1.16036 0.00000
|
|
39 15F-1 -0.49514 0.00000 1.16036 0.00000 0.00000
|
|
40 15F+2 0.50857 0.00000 0.17496 0.00000 0.00000
|
|
41 15F-2 0.00000 -0.50857 0.00000 0.17496 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 -0.37588
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 -0.94059
|
|
45 16F+1 0.00000 -0.01617 0.00000 -0.07437 0.00000
|
|
46 16F-1 0.01617 0.00000 -0.07437 0.00000 0.00000
|
|
47 16F+2 0.04861 0.00000 0.11780 0.00000 0.00000
|
|
48 16F-2 0.00000 -0.04861 0.00000 0.11780 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 -0.35450
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 -0.73932
|
|
52 17G+1 0.00000 -0.35831 0.00000 -0.91025 0.00000
|
|
53 17G-1 0.35831 0.00000 -0.91025 0.00000 0.00000
|
|
54 17G+2 -0.31373 0.00000 0.19963 0.00000 0.00000
|
|
55 17G-2 0.00000 0.31373 0.00000 0.19963 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 -0.49242
|
|
58 17G+4 0.07391 0.00000 -0.05046 0.00000 0.00000
|
|
59 17G-4 0.00000 0.07391 0.00000 0.05046 0.00000
|
|
60 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.04155
|
|
61 2S 0.00000 0.00000 0.00000 0.00000 -0.11621
|
|
62 3S 0.00000 0.00000 0.00000 0.00000 0.40189
|
|
63 4S 0.00000 0.00000 0.00000 0.00000 -0.99567
|
|
64 5S 0.00000 0.00000 0.00000 0.00000 8.46876
|
|
65 6S 0.00000 0.00000 0.00000 0.00000 -0.90971
|
|
66 7PX 0.00000 -0.00309 0.00000 -0.01443 0.00000
|
|
67 7PY 0.00309 0.00000 -0.01443 0.00000 0.00000
|
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00145
|
|
69 8PX 0.00000 0.04233 0.00000 -0.01589 0.00000
|
|
70 8PY -0.04233 0.00000 -0.01589 0.00000 0.00000
|
|
71 8PZ 0.00000 0.00000 0.00000 0.00000 -0.11036
|
|
72 9PX 0.00000 -0.04087 0.00000 0.20380 0.00000
|
|
73 9PY 0.04087 0.00000 0.20380 0.00000 0.00000
|
|
74 9PZ 0.00000 0.00000 0.00000 0.00000 -0.04973
|
|
75 10PX 0.00000 0.07991 0.00000 -1.98073 0.00000
|
|
76 10PY -0.07991 0.00000 -1.98073 0.00000 0.00000
|
|
77 10PZ 0.00000 0.00000 0.00000 0.00000 -2.66825
|
|
78 11PX 0.00000 -0.38988 0.00000 -0.39346 0.00000
|
|
79 11PY 0.38988 0.00000 -0.39346 0.00000 0.00000
|
|
80 11PZ 0.00000 0.00000 0.00000 0.00000 -0.29615
|
|
81 12D 0 0.00000 0.00000 0.00000 0.00000 -1.24344
|
|
82 12D+1 0.00000 -0.24907 0.00000 -1.34815 0.00000
|
|
83 12D-1 0.24907 0.00000 -1.34815 0.00000 0.00000
|
|
84 12D+2 0.81563 0.00000 -0.08875 0.00000 0.00000
|
|
85 12D-2 0.00000 -0.81563 0.00000 -0.08875 0.00000
|
|
86 13D 0 0.00000 0.00000 0.00000 0.00000 -0.05173
|
|
87 13D+1 0.00000 -0.86103 0.00000 -1.73386 0.00000
|
|
88 13D-1 0.86103 0.00000 -1.73386 0.00000 0.00000
|
|
89 13D+2 0.49040 0.00000 -0.08147 0.00000 0.00000
|
|
90 13D-2 0.00000 -0.49040 0.00000 -0.08147 0.00000
|
|
91 14D 0 0.00000 0.00000 0.00000 0.00000 0.00186
|
|
92 14D+1 0.00000 0.04899 0.00000 0.80214 0.00000
|
|
93 14D-1 -0.04899 0.00000 0.80214 0.00000 0.00000
|
|
94 14D+2 -0.13351 0.00000 -0.13302 0.00000 0.00000
|
|
95 14D-2 0.00000 0.13351 0.00000 -0.13302 0.00000
|
|
96 15F 0 0.00000 0.00000 0.00000 0.00000 -0.33860
|
|
97 15F+1 0.00000 0.49514 0.00000 -1.16036 0.00000
|
|
98 15F-1 -0.49514 0.00000 -1.16036 0.00000 0.00000
|
|
99 15F+2 0.50857 0.00000 -0.17496 0.00000 0.00000
|
|
100 15F-2 0.00000 -0.50857 0.00000 -0.17496 0.00000
|
|
101 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 15F-3 0.00000 0.00000 0.00000 0.00000 0.37588
|
|
103 16F 0 0.00000 0.00000 0.00000 0.00000 0.94059
|
|
104 16F+1 0.00000 -0.01617 0.00000 0.07437 0.00000
|
|
105 16F-1 0.01617 0.00000 0.07437 0.00000 0.00000
|
|
106 16F+2 0.04861 0.00000 -0.11780 0.00000 0.00000
|
|
107 16F-2 0.00000 -0.04861 0.00000 -0.11780 0.00000
|
|
108 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 16F-3 0.00000 0.00000 0.00000 0.00000 0.35450
|
|
110 17G 0 0.00000 0.00000 0.00000 0.00000 -0.73932
|
|
111 17G+1 0.00000 0.35831 0.00000 -0.91025 0.00000
|
|
112 17G-1 -0.35831 0.00000 -0.91025 0.00000 0.00000
|
|
113 17G+2 0.31373 0.00000 0.19963 0.00000 0.00000
|
|
114 17G-2 0.00000 -0.31373 0.00000 0.19963 0.00000
|
|
115 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 17G-3 0.00000 0.00000 0.00000 0.00000 -0.49242
|
|
117 17G+4 -0.07391 0.00000 -0.05046 0.00000 0.00000
|
|
118 17G-4 0.00000 -0.07391 0.00000 0.05046 0.00000
|
|
119 3 H 1S 0.00818 0.00000 0.01887 0.00000 0.00265
|
|
120 2S 0.27058 0.00000 0.06848 0.00000 0.18922
|
|
121 3S -0.14010 0.00000 -0.08760 0.00000 -2.85341
|
|
122 4S -0.63651 0.00000 -0.22679 0.00000 -0.00105
|
|
123 5PX 0.00000 -0.03829 0.00000 0.01044 0.00000
|
|
124 5PY 0.02272 0.00000 0.00510 0.00000 -0.05913
|
|
125 5PZ 0.06394 0.00000 0.01852 0.00000 0.00666
|
|
126 6PX 0.00000 0.32522 0.00000 -0.07918 0.00000
|
|
127 6PY -0.21087 0.00000 -0.06492 0.00000 0.48604
|
|
128 6PZ -0.53745 0.00000 -0.18318 0.00000 -0.05606
|
|
129 7PX 0.00000 -0.67780 0.00000 0.10085 0.00000
|
|
130 7PY -0.09186 0.00000 0.13290 0.00000 1.25827
|
|
131 7PZ 1.18757 0.00000 0.63617 0.00000 0.09887
|
|
132 8D 0 0.04722 0.00000 0.00254 0.00000 -0.03616
|
|
133 8D+1 0.00000 0.00866 0.00000 0.00939 0.00000
|
|
134 8D-1 0.02741 0.00000 0.03964 0.00000 -0.01008
|
|
135 8D+2 -0.00087 0.00000 0.00351 0.00000 -0.04149
|
|
136 8D-2 0.00000 -0.03690 0.00000 -0.00146 0.00000
|
|
137 9D 0 -0.50352 0.00000 -0.13843 0.00000 0.46796
|
|
138 9D+1 0.00000 -0.06378 0.00000 -0.08170 0.00000
|
|
139 9D-1 -0.31512 0.00000 -0.42987 0.00000 0.07762
|
|
140 9D+2 -0.02838 0.00000 -0.02917 0.00000 0.55372
|
|
141 9D-2 0.00000 0.41242 0.00000 0.00199 0.00000
|
|
142 10F 0 -0.00978 0.00000 -0.00705 0.00000 -0.00015
|
|
143 10F+1 0.00000 -0.00253 0.00000 -0.00943 0.00000
|
|
144 10F-1 -0.01700 0.00000 0.02089 0.00000 -0.00345
|
|
145 10F+2 -0.00054 0.00000 0.00954 0.00000 0.00747
|
|
146 10F-2 0.00000 -0.01172 0.00000 -0.00272 0.00000
|
|
147 10F+3 0.00000 -0.01222 0.00000 0.00392 0.00000
|
|
148 10F-3 0.00567 0.00000 -0.00244 0.00000 -0.01262
|
|
149 4 H 1S -0.00409 0.00708 -0.00944 -0.01634 0.00265
|
|
150 2S -0.13529 0.23433 -0.03424 -0.05930 0.18922
|
|
151 3S 0.07005 -0.12133 0.04380 0.07586 -2.85341
|
|
152 4S 0.31825 -0.55123 0.11340 0.19641 -0.00105
|
|
153 5PX -0.00674 -0.02661 -0.00232 0.00643 0.05121
|
|
154 5PY 0.03440 0.00674 0.00911 -0.00232 0.02957
|
|
155 5PZ -0.03197 0.05537 -0.00926 -0.01604 0.00666
|
|
156 6PX 0.04951 0.23946 0.00618 -0.06848 -0.42092
|
|
157 6PY -0.29663 -0.04951 -0.07561 0.00618 -0.24302
|
|
158 6PZ 0.26872 -0.46545 0.09159 0.15864 -0.05606
|
|
159 7PX -0.33327 -0.10055 0.01388 0.12489 -1.08970
|
|
160 7PY 0.48538 0.33327 0.10886 0.01388 -0.62914
|
|
161 7PZ -0.59378 1.02846 -0.31809 -0.55094 0.09887
|
|
162 8D 0 -0.02361 0.04090 -0.00127 -0.00220 -0.03616
|
|
163 8D+1 0.01562 -0.01839 0.01310 0.03208 0.00873
|
|
164 8D-1 0.00036 -0.01562 0.01695 0.01310 0.00504
|
|
165 8D+2 0.02746 0.01636 -0.00022 0.00215 0.02074
|
|
166 8D-2 -0.01636 -0.00857 0.00215 0.00227 0.03593
|
|
167 9D 0 0.25176 -0.43606 0.06921 0.11988 0.46796
|
|
168 9D+1 -0.16407 0.22040 -0.15076 -0.34282 -0.06723
|
|
169 9D-1 -0.03095 0.16407 -0.16874 -0.15076 -0.03881
|
|
170 9D+2 -0.31641 -0.16629 -0.00580 -0.01349 -0.27686
|
|
171 9D-2 0.16629 0.12439 -0.01349 -0.02138 -0.47954
|
|
172 10F 0 0.00489 -0.00847 0.00353 0.00611 -0.00015
|
|
173 10F+1 -0.00846 0.01212 0.01313 0.01331 0.00299
|
|
174 10F-1 -0.00235 0.00846 -0.00185 0.01313 0.00173
|
|
175 10F+2 0.00865 0.00531 0.00035 0.00531 -0.00373
|
|
176 10F-2 -0.00531 -0.00252 0.00531 0.00648 -0.00647
|
|
177 10F+3 0.01058 0.00611 0.00339 -0.00196 0.00000
|
|
178 10F-3 -0.00284 0.00491 0.00122 0.00211 -0.01262
|
|
179 5 H 1S -0.00409 -0.00708 -0.00944 0.01634 0.00265
|
|
180 2S -0.13529 -0.23433 -0.03424 0.05930 0.18922
|
|
181 3S 0.07005 0.12133 0.04380 -0.07586 -2.85341
|
|
182 4S 0.31825 0.55123 0.11340 -0.19641 -0.00105
|
|
183 5PX 0.00674 -0.02661 0.00232 0.00643 -0.05121
|
|
184 5PY 0.03440 -0.00674 0.00911 0.00232 0.02957
|
|
185 5PZ -0.03197 -0.05537 -0.00926 0.01604 0.00666
|
|
186 6PX -0.04951 0.23946 -0.00618 -0.06848 0.42092
|
|
187 6PY -0.29663 0.04951 -0.07561 -0.00618 -0.24302
|
|
188 6PZ 0.26872 0.46545 0.09159 -0.15864 -0.05606
|
|
189 7PX 0.33327 -0.10055 -0.01388 0.12489 1.08970
|
|
190 7PY 0.48538 -0.33327 0.10886 -0.01388 -0.62914
|
|
191 7PZ -0.59378 -1.02846 -0.31809 0.55094 0.09887
|
|
192 8D 0 -0.02361 -0.04090 -0.00127 0.00220 -0.03616
|
|
193 8D+1 -0.01562 -0.01839 -0.01310 0.03208 -0.00873
|
|
194 8D-1 0.00036 0.01562 0.01695 -0.01310 0.00504
|
|
195 8D+2 0.02746 -0.01636 -0.00022 -0.00215 0.02074
|
|
196 8D-2 0.01636 -0.00857 -0.00215 0.00227 -0.03593
|
|
197 9D 0 0.25176 0.43606 0.06921 -0.11988 0.46796
|
|
198 9D+1 0.16407 0.22040 0.15076 -0.34282 0.06723
|
|
199 9D-1 -0.03095 -0.16407 -0.16874 0.15076 -0.03881
|
|
200 9D+2 -0.31641 0.16629 -0.00580 0.01349 -0.27686
|
|
201 9D-2 -0.16629 0.12439 0.01349 -0.02138 0.47954
|
|
202 10F 0 0.00489 0.00847 0.00353 -0.00611 -0.00015
|
|
203 10F+1 0.00846 0.01212 -0.01313 0.01331 -0.00299
|
|
204 10F-1 -0.00235 -0.00846 -0.00185 -0.01313 0.00173
|
|
205 10F+2 0.00865 -0.00531 0.00035 -0.00531 -0.00373
|
|
206 10F-2 0.00531 -0.00252 -0.00531 0.00648 0.00647
|
|
207 10F+3 -0.01058 0.00611 -0.00339 -0.00196 0.00000
|
|
208 10F-3 -0.00284 -0.00491 0.00122 -0.00211 -0.01262
|
|
209 6 H 1S -0.00818 0.00000 0.01887 0.00000 0.00265
|
|
210 2S -0.27058 0.00000 0.06848 0.00000 0.18922
|
|
211 3S 0.14010 0.00000 -0.08760 0.00000 -2.85341
|
|
212 4S 0.63651 0.00000 -0.22679 0.00000 -0.00105
|
|
213 5PX 0.00000 -0.03829 0.00000 -0.01044 0.00000
|
|
214 5PY 0.02272 0.00000 -0.00510 0.00000 0.05913
|
|
215 5PZ 0.06394 0.00000 -0.01852 0.00000 -0.00666
|
|
216 6PX 0.00000 0.32522 0.00000 0.07918 0.00000
|
|
217 6PY -0.21087 0.00000 0.06492 0.00000 -0.48604
|
|
218 6PZ -0.53745 0.00000 0.18318 0.00000 0.05606
|
|
219 7PX 0.00000 -0.67780 0.00000 -0.10085 0.00000
|
|
220 7PY -0.09186 0.00000 -0.13290 0.00000 -1.25827
|
|
221 7PZ 1.18757 0.00000 -0.63617 0.00000 -0.09887
|
|
222 8D 0 -0.04722 0.00000 0.00254 0.00000 -0.03616
|
|
223 8D+1 0.00000 -0.00866 0.00000 0.00939 0.00000
|
|
224 8D-1 -0.02741 0.00000 0.03964 0.00000 -0.01008
|
|
225 8D+2 0.00087 0.00000 0.00351 0.00000 -0.04149
|
|
226 8D-2 0.00000 0.03690 0.00000 -0.00146 0.00000
|
|
227 9D 0 0.50352 0.00000 -0.13843 0.00000 0.46796
|
|
228 9D+1 0.00000 0.06378 0.00000 -0.08170 0.00000
|
|
229 9D-1 0.31512 0.00000 -0.42987 0.00000 0.07762
|
|
230 9D+2 0.02838 0.00000 -0.02917 0.00000 0.55372
|
|
231 9D-2 0.00000 -0.41242 0.00000 0.00199 0.00000
|
|
232 10F 0 -0.00978 0.00000 0.00705 0.00000 0.00015
|
|
233 10F+1 0.00000 -0.00253 0.00000 0.00943 0.00000
|
|
234 10F-1 -0.01700 0.00000 -0.02089 0.00000 0.00345
|
|
235 10F+2 -0.00054 0.00000 -0.00954 0.00000 -0.00747
|
|
236 10F-2 0.00000 -0.01172 0.00000 0.00272 0.00000
|
|
237 10F+3 0.00000 -0.01222 0.00000 -0.00392 0.00000
|
|
238 10F-3 0.00567 0.00000 0.00244 0.00000 0.01262
|
|
239 7 H 1S 0.00409 0.00708 -0.00944 0.01634 0.00265
|
|
240 2S 0.13529 0.23433 -0.03424 0.05930 0.18922
|
|
241 3S -0.07005 -0.12133 0.04380 -0.07586 -2.85341
|
|
242 4S -0.31825 -0.55123 0.11340 -0.19641 -0.00105
|
|
243 5PX 0.00674 -0.02661 -0.00232 -0.00643 0.05121
|
|
244 5PY 0.03440 -0.00674 -0.00911 -0.00232 -0.02957
|
|
245 5PZ -0.03197 -0.05537 0.00926 -0.01604 -0.00666
|
|
246 6PX -0.04951 0.23946 0.00618 0.06848 -0.42092
|
|
247 6PY -0.29663 0.04951 0.07561 0.00618 0.24302
|
|
248 6PZ 0.26872 0.46545 -0.09159 0.15864 0.05606
|
|
249 7PX 0.33327 -0.10055 0.01388 -0.12489 -1.08970
|
|
250 7PY 0.48538 -0.33327 -0.10886 0.01388 0.62914
|
|
251 7PZ -0.59378 -1.02846 0.31809 -0.55094 -0.09887
|
|
252 8D 0 0.02361 0.04090 -0.00127 0.00220 -0.03616
|
|
253 8D+1 0.01562 0.01839 -0.01310 0.03208 -0.00873
|
|
254 8D-1 -0.00036 -0.01562 0.01695 -0.01310 0.00504
|
|
255 8D+2 -0.02746 0.01636 -0.00022 -0.00215 0.02074
|
|
256 8D-2 -0.01636 0.00857 -0.00215 0.00227 -0.03593
|
|
257 9D 0 -0.25176 -0.43606 0.06921 -0.11988 0.46796
|
|
258 9D+1 -0.16407 -0.22040 0.15076 -0.34282 0.06723
|
|
259 9D-1 0.03095 0.16407 -0.16874 0.15076 -0.03881
|
|
260 9D+2 0.31641 -0.16629 -0.00580 0.01349 -0.27686
|
|
261 9D-2 0.16629 -0.12439 0.01349 -0.02138 0.47954
|
|
262 10F 0 0.00489 0.00847 -0.00353 0.00611 0.00015
|
|
263 10F+1 0.00846 0.01212 0.01313 -0.01331 0.00299
|
|
264 10F-1 -0.00235 -0.00846 0.00185 0.01313 -0.00173
|
|
265 10F+2 0.00865 -0.00531 -0.00035 0.00531 0.00373
|
|
266 10F-2 0.00531 -0.00252 0.00531 -0.00648 -0.00647
|
|
267 10F+3 -0.01058 0.00611 0.00339 0.00196 0.00000
|
|
268 10F-3 -0.00284 -0.00491 -0.00122 0.00211 0.01262
|
|
269 8 H 1S 0.00409 -0.00708 -0.00944 -0.01634 0.00265
|
|
270 2S 0.13529 -0.23433 -0.03424 -0.05930 0.18922
|
|
271 3S -0.07005 0.12133 0.04380 0.07586 -2.85341
|
|
272 4S -0.31825 0.55123 0.11340 0.19641 -0.00105
|
|
273 5PX -0.00674 -0.02661 0.00232 -0.00643 -0.05121
|
|
274 5PY 0.03440 0.00674 -0.00911 0.00232 -0.02957
|
|
275 5PZ -0.03197 0.05537 0.00926 0.01604 -0.00666
|
|
276 6PX 0.04951 0.23946 -0.00618 0.06848 0.42092
|
|
277 6PY -0.29663 -0.04951 0.07561 -0.00618 0.24302
|
|
278 6PZ 0.26872 -0.46545 -0.09159 -0.15864 0.05606
|
|
279 7PX -0.33327 -0.10055 -0.01388 -0.12489 1.08970
|
|
280 7PY 0.48538 0.33327 -0.10886 -0.01388 0.62914
|
|
281 7PZ -0.59378 1.02846 0.31809 0.55094 -0.09887
|
|
282 8D 0 0.02361 -0.04090 -0.00127 -0.00220 -0.03616
|
|
283 8D+1 -0.01562 0.01839 0.01310 0.03208 0.00873
|
|
284 8D-1 -0.00036 0.01562 0.01695 0.01310 0.00504
|
|
285 8D+2 -0.02746 -0.01636 -0.00022 0.00215 0.02074
|
|
286 8D-2 0.01636 0.00857 0.00215 0.00227 0.03593
|
|
287 9D 0 -0.25176 0.43606 0.06921 0.11988 0.46796
|
|
288 9D+1 0.16407 -0.22040 -0.15076 -0.34282 -0.06723
|
|
289 9D-1 0.03095 -0.16407 -0.16874 -0.15076 -0.03881
|
|
290 9D+2 0.31641 0.16629 -0.00580 -0.01349 -0.27686
|
|
291 9D-2 -0.16629 -0.12439 -0.01349 -0.02138 -0.47954
|
|
292 10F 0 0.00489 -0.00847 -0.00353 -0.00611 0.00015
|
|
293 10F+1 -0.00846 0.01212 -0.01313 -0.01331 -0.00299
|
|
294 10F-1 -0.00235 0.00846 0.00185 -0.01313 -0.00173
|
|
295 10F+2 0.00865 0.00531 -0.00035 -0.00531 0.00373
|
|
296 10F-2 -0.00531 -0.00252 -0.00531 -0.00648 0.00647
|
|
297 10F+3 0.01058 0.00611 -0.00339 0.00196 0.00000
|
|
298 10F-3 -0.00284 0.00491 -0.00122 -0.00211 0.01262
|
|
176 177 178 179 180
|
|
(EG)--V (EG)--V (A2U)--V (EU)--V (EU)--V
|
|
Eigenvalues -- 3.47831 3.47831 3.50078 3.50836 3.50836
|
|
1 1 Si 1S 0.00000 0.00000 0.04402 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.01393 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.54948 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 2.23625 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.35694 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 -4.26379 0.00000 0.00000
|
|
7 7PX -0.04457 0.00000 0.00000 0.00000 -0.06077
|
|
8 7PY 0.00000 -0.04457 0.00000 -0.06077 0.00000
|
|
9 7PZ 0.00000 0.00000 0.06441 0.00000 0.00000
|
|
10 8PX -0.07136 0.00000 0.00000 0.00000 -0.08396
|
|
11 8PY 0.00000 -0.07136 0.00000 -0.08396 0.00000
|
|
12 8PZ 0.00000 0.00000 0.12930 0.00000 0.00000
|
|
13 9PX 0.37573 0.00000 0.00000 0.00000 0.41569
|
|
14 9PY 0.00000 0.37573 0.00000 0.41569 0.00000
|
|
15 9PZ 0.00000 0.00000 -0.41202 0.00000 0.00000
|
|
16 10PX -1.25195 0.00000 0.00000 0.00000 -0.79750
|
|
17 10PY 0.00000 -1.25195 0.00000 -0.79750 0.00000
|
|
18 10PZ 0.00000 0.00000 6.93115 0.00000 0.00000
|
|
19 11PX 0.09603 0.00000 0.00000 0.00000 0.12979
|
|
20 11PY 0.00000 0.09603 0.00000 0.12979 0.00000
|
|
21 11PZ 0.00000 0.00000 1.23378 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 -2.16506 0.00000 0.00000
|
|
23 12D+1 0.15343 0.00000 0.00000 0.00000 -0.22145
|
|
24 12D-1 0.00000 0.15343 0.00000 -0.22145 0.00000
|
|
25 12D+2 0.00000 0.49639 0.00000 0.51020 0.00000
|
|
26 12D-2 0.49639 0.00000 0.00000 0.00000 0.51020
|
|
27 13D 0 0.00000 0.00000 -3.79689 0.00000 0.00000
|
|
28 13D+1 0.07663 0.00000 0.00000 0.00000 0.15631
|
|
29 13D-1 0.00000 0.07663 0.00000 0.15631 0.00000
|
|
30 13D+2 0.00000 2.24992 0.00000 1.89660 0.00000
|
|
31 13D-2 2.24992 0.00000 0.00000 0.00000 1.89660
|
|
32 14D 0 0.00000 0.00000 0.82170 0.00000 0.00000
|
|
33 14D+1 0.08524 0.00000 0.00000 0.00000 0.04607
|
|
34 14D-1 0.00000 0.08524 0.00000 0.04607 0.00000
|
|
35 14D+2 0.00000 -0.51076 0.00000 -0.39854 0.00000
|
|
36 14D-2 -0.51076 0.00000 0.00000 0.00000 -0.39854
|
|
37 15F 0 0.00000 0.00000 0.91571 0.00000 0.00000
|
|
38 15F+1 0.26111 0.00000 0.00000 0.00000 0.23926
|
|
39 15F-1 0.00000 0.26111 0.00000 0.23926 0.00000
|
|
40 15F+2 0.00000 0.55378 0.00000 0.72691 0.00000
|
|
41 15F-2 0.55378 0.00000 0.00000 0.00000 0.72691
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 -0.55211 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.36679 0.00000 0.00000
|
|
45 16F+1 0.37114 0.00000 0.00000 0.00000 0.20414
|
|
46 16F-1 0.00000 0.37114 0.00000 0.20414 0.00000
|
|
47 16F+2 0.00000 0.34760 0.00000 0.45374 0.00000
|
|
48 16F-2 0.34760 0.00000 0.00000 0.00000 0.45374
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 -0.58831 0.00000 0.00000
|
|
51 17G 0 0.00000 0.00000 0.05301 0.00000 0.00000
|
|
52 17G+1 0.06807 0.00000 0.00000 0.00000 0.20075
|
|
53 17G-1 0.00000 0.06807 0.00000 0.20075 0.00000
|
|
54 17G+2 0.00000 -0.23808 0.00000 -0.43906 0.00000
|
|
55 17G-2 -0.23808 0.00000 0.00000 0.00000 -0.43906
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.19532 0.00000 0.00000
|
|
58 17G+4 0.00000 0.06529 0.00000 0.25998 0.00000
|
|
59 17G-4 -0.06529 0.00000 0.00000 0.00000 -0.25998
|
|
60 2 Si 1S 0.00000 0.00000 -0.04402 0.00000 0.00000
|
|
61 2S 0.00000 0.00000 0.01393 0.00000 0.00000
|
|
62 3S 0.00000 0.00000 -0.54948 0.00000 0.00000
|
|
63 4S 0.00000 0.00000 -2.23625 0.00000 0.00000
|
|
64 5S 0.00000 0.00000 -0.35694 0.00000 0.00000
|
|
65 6S 0.00000 0.00000 4.26379 0.00000 0.00000
|
|
66 7PX 0.04457 0.00000 0.00000 0.00000 -0.06077
|
|
67 7PY 0.00000 0.04457 0.00000 -0.06077 0.00000
|
|
68 7PZ 0.00000 0.00000 0.06441 0.00000 0.00000
|
|
69 8PX 0.07136 0.00000 0.00000 0.00000 -0.08396
|
|
70 8PY 0.00000 0.07136 0.00000 -0.08396 0.00000
|
|
71 8PZ 0.00000 0.00000 0.12930 0.00000 0.00000
|
|
72 9PX -0.37573 0.00000 0.00000 0.00000 0.41569
|
|
73 9PY 0.00000 -0.37573 0.00000 0.41569 0.00000
|
|
74 9PZ 0.00000 0.00000 -0.41202 0.00000 0.00000
|
|
75 10PX 1.25195 0.00000 0.00000 0.00000 -0.79750
|
|
76 10PY 0.00000 1.25195 0.00000 -0.79750 0.00000
|
|
77 10PZ 0.00000 0.00000 6.93115 0.00000 0.00000
|
|
78 11PX -0.09603 0.00000 0.00000 0.00000 0.12979
|
|
79 11PY 0.00000 -0.09603 0.00000 0.12979 0.00000
|
|
80 11PZ 0.00000 0.00000 1.23378 0.00000 0.00000
|
|
81 12D 0 0.00000 0.00000 2.16506 0.00000 0.00000
|
|
82 12D+1 0.15343 0.00000 0.00000 0.00000 0.22145
|
|
83 12D-1 0.00000 0.15343 0.00000 0.22145 0.00000
|
|
84 12D+2 0.00000 0.49639 0.00000 -0.51020 0.00000
|
|
85 12D-2 0.49639 0.00000 0.00000 0.00000 -0.51020
|
|
86 13D 0 0.00000 0.00000 3.79689 0.00000 0.00000
|
|
87 13D+1 0.07663 0.00000 0.00000 0.00000 -0.15631
|
|
88 13D-1 0.00000 0.07663 0.00000 -0.15631 0.00000
|
|
89 13D+2 0.00000 2.24992 0.00000 -1.89660 0.00000
|
|
90 13D-2 2.24992 0.00000 0.00000 0.00000 -1.89660
|
|
91 14D 0 0.00000 0.00000 -0.82170 0.00000 0.00000
|
|
92 14D+1 0.08524 0.00000 0.00000 0.00000 -0.04607
|
|
93 14D-1 0.00000 0.08524 0.00000 -0.04607 0.00000
|
|
94 14D+2 0.00000 -0.51076 0.00000 0.39854 0.00000
|
|
95 14D-2 -0.51076 0.00000 0.00000 0.00000 0.39854
|
|
96 15F 0 0.00000 0.00000 0.91571 0.00000 0.00000
|
|
97 15F+1 -0.26111 0.00000 0.00000 0.00000 0.23926
|
|
98 15F-1 0.00000 -0.26111 0.00000 0.23926 0.00000
|
|
99 15F+2 0.00000 -0.55378 0.00000 0.72691 0.00000
|
|
100 15F-2 -0.55378 0.00000 0.00000 0.00000 0.72691
|
|
101 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 15F-3 0.00000 0.00000 -0.55211 0.00000 0.00000
|
|
103 16F 0 0.00000 0.00000 0.36679 0.00000 0.00000
|
|
104 16F+1 -0.37114 0.00000 0.00000 0.00000 0.20414
|
|
105 16F-1 0.00000 -0.37114 0.00000 0.20414 0.00000
|
|
106 16F+2 0.00000 -0.34760 0.00000 0.45374 0.00000
|
|
107 16F-2 -0.34760 0.00000 0.00000 0.00000 0.45374
|
|
108 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 16F-3 0.00000 0.00000 -0.58831 0.00000 0.00000
|
|
110 17G 0 0.00000 0.00000 -0.05301 0.00000 0.00000
|
|
111 17G+1 0.06807 0.00000 0.00000 0.00000 -0.20075
|
|
112 17G-1 0.00000 0.06807 0.00000 -0.20075 0.00000
|
|
113 17G+2 0.00000 -0.23808 0.00000 0.43906 0.00000
|
|
114 17G-2 -0.23808 0.00000 0.00000 0.00000 0.43906
|
|
115 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 17G-3 0.00000 0.00000 -0.19532 0.00000 0.00000
|
|
117 17G+4 0.00000 0.06529 0.00000 -0.25998 0.00000
|
|
118 17G-4 -0.06529 0.00000 0.00000 0.00000 0.25998
|
|
119 3 H 1S 0.00000 0.01869 -0.00440 0.02268 0.00000
|
|
120 2S 0.00000 0.35942 0.34688 0.40237 0.00000
|
|
121 3S 0.00000 1.44551 -2.47658 1.17166 0.00000
|
|
122 4S 0.00000 -0.18657 -0.11484 -0.25496 0.00000
|
|
123 5PX -0.00496 0.00000 0.00000 0.00000 0.00684
|
|
124 5PY 0.00000 0.06968 -0.00479 0.06752 0.00000
|
|
125 5PZ 0.00000 0.02675 -0.02247 0.04282 0.00000
|
|
126 6PX -0.00956 0.00000 0.00000 0.00000 -0.11434
|
|
127 6PY 0.00000 -0.59098 0.04645 -0.55952 0.00000
|
|
128 6PZ 0.00000 -0.24303 0.21769 -0.39230 0.00000
|
|
129 7PX -1.00510 0.00000 0.00000 0.00000 -0.99528
|
|
130 7PY 0.00000 0.23078 0.97262 0.30663 0.00000
|
|
131 7PZ 0.00000 -0.49501 0.84999 -0.03653 0.00000
|
|
132 8D 0 0.00000 -0.02778 0.01826 -0.00679 0.00000
|
|
133 8D+1 -0.01419 0.00000 0.00000 0.00000 -0.02493
|
|
134 8D-1 0.00000 -0.01717 0.05098 -0.01039 0.00000
|
|
135 8D+2 0.00000 -0.02917 -0.01215 -0.02993 0.00000
|
|
136 8D-2 -0.06736 0.00000 0.00000 0.00000 -0.06729
|
|
137 9D 0 0.00000 0.32579 -0.19125 0.11082 0.00000
|
|
138 9D+1 0.16626 0.00000 0.00000 0.00000 0.27299
|
|
139 9D-1 0.00000 0.25775 -0.63595 0.16419 0.00000
|
|
140 9D+2 0.00000 0.25275 0.16126 0.28798 0.00000
|
|
141 9D-2 0.84025 0.00000 0.00000 0.00000 0.83958
|
|
142 10F 0 0.00000 -0.00514 0.00013 -0.01515 0.00000
|
|
143 10F+1 -0.01007 0.00000 0.00000 0.00000 -0.00652
|
|
144 10F-1 0.00000 0.00991 -0.00342 -0.00428 0.00000
|
|
145 10F+2 0.00000 0.01452 -0.00474 0.01548 0.00000
|
|
146 10F-2 -0.01103 0.00000 0.00000 0.00000 -0.00326
|
|
147 10F+3 -0.01323 0.00000 0.00000 0.00000 -0.00723
|
|
148 10F-3 0.00000 0.00195 0.00987 0.00380 0.00000
|
|
149 4 H 1S -0.01619 -0.00934 -0.00440 -0.01134 -0.01964
|
|
150 2S -0.31127 -0.17971 0.34688 -0.20118 -0.34846
|
|
151 3S -1.25185 -0.72275 -2.47658 -0.58583 -1.01469
|
|
152 4S 0.16158 0.09329 -0.11484 0.12748 0.22080
|
|
153 5PX 0.05102 0.03232 0.00414 0.02628 0.05235
|
|
154 5PY 0.03232 0.01370 0.00239 0.02201 0.02628
|
|
155 5PZ -0.02317 -0.01337 -0.02247 -0.02141 -0.03709
|
|
156 6PX -0.44563 -0.25176 -0.04023 -0.19277 -0.44822
|
|
157 6PY -0.25176 -0.15491 -0.02323 -0.22563 -0.19277
|
|
158 6PZ 0.21047 0.12152 0.21769 0.19615 0.33974
|
|
159 7PX -0.07819 0.53515 -0.84232 0.56374 -0.01885
|
|
160 7PY 0.53515 -0.69613 -0.48631 -0.66980 0.56374
|
|
161 7PZ 0.42869 0.24750 0.84999 0.01826 0.03163
|
|
162 8D 0 0.02406 0.01389 0.01826 0.00340 0.00588
|
|
163 8D+1 -0.01642 -0.00129 -0.04415 0.00630 -0.01402
|
|
164 8D-1 -0.00129 -0.01493 -0.02549 -0.02129 0.00630
|
|
165 8D+2 0.01654 -0.05782 0.00607 -0.05795 0.01618
|
|
166 8D-2 -0.03872 0.01654 0.01052 0.01618 -0.03927
|
|
167 9D 0 -0.28214 -0.16289 -0.19125 -0.05541 -0.09597
|
|
168 9D+1 0.23487 0.03962 0.55075 -0.04711 0.19139
|
|
169 9D-1 0.03962 0.18913 0.31797 0.24579 -0.04711
|
|
170 9D+2 -0.25439 0.69337 -0.08063 0.70168 -0.23885
|
|
171 9D-2 0.39963 -0.25439 -0.13966 -0.23885 0.42588
|
|
172 10F 0 0.00445 0.00257 0.00013 0.00757 0.01312
|
|
173 10F+1 0.00491 0.00865 0.00297 0.00097 -0.00484
|
|
174 10F-1 0.00865 -0.00508 0.00171 -0.00596 0.00097
|
|
175 10F+2 0.01106 -0.00464 0.00237 0.00142 0.00811
|
|
176 10F-2 0.00814 0.01106 0.00411 0.00811 0.01079
|
|
177 10F+3 0.00661 -0.01145 0.00000 -0.00626 0.00361
|
|
178 10F-3 -0.00169 -0.00098 0.00987 -0.00190 -0.00329
|
|
179 5 H 1S 0.01619 -0.00934 -0.00440 -0.01134 0.01964
|
|
180 2S 0.31127 -0.17971 0.34688 -0.20118 0.34846
|
|
181 3S 1.25185 -0.72275 -2.47658 -0.58583 1.01469
|
|
182 4S -0.16158 0.09329 -0.11484 0.12748 -0.22080
|
|
183 5PX 0.05102 -0.03232 -0.00414 -0.02628 0.05235
|
|
184 5PY -0.03232 0.01370 0.00239 0.02201 -0.02628
|
|
185 5PZ 0.02317 -0.01337 -0.02247 -0.02141 0.03709
|
|
186 6PX -0.44563 0.25176 0.04023 0.19277 -0.44822
|
|
187 6PY 0.25176 -0.15491 -0.02323 -0.22563 0.19277
|
|
188 6PZ -0.21047 0.12152 0.21769 0.19615 -0.33974
|
|
189 7PX -0.07819 -0.53515 0.84232 -0.56374 -0.01885
|
|
190 7PY -0.53515 -0.69613 -0.48631 -0.66980 -0.56374
|
|
191 7PZ -0.42869 0.24750 0.84999 0.01826 -0.03163
|
|
192 8D 0 -0.02406 0.01389 0.01826 0.00340 -0.00588
|
|
193 8D+1 -0.01642 0.00129 0.04415 -0.00630 -0.01402
|
|
194 8D-1 0.00129 -0.01493 -0.02549 -0.02129 -0.00630
|
|
195 8D+2 -0.01654 -0.05782 0.00607 -0.05795 -0.01618
|
|
196 8D-2 -0.03872 -0.01654 -0.01052 -0.01618 -0.03927
|
|
197 9D 0 0.28214 -0.16289 -0.19125 -0.05541 0.09597
|
|
198 9D+1 0.23487 -0.03962 -0.55075 0.04711 0.19139
|
|
199 9D-1 -0.03962 0.18913 0.31797 0.24579 0.04711
|
|
200 9D+2 0.25439 0.69337 -0.08063 0.70168 0.23885
|
|
201 9D-2 0.39963 0.25439 0.13966 0.23885 0.42588
|
|
202 10F 0 -0.00445 0.00257 0.00013 0.00757 -0.01312
|
|
203 10F+1 0.00491 -0.00865 -0.00297 -0.00097 -0.00484
|
|
204 10F-1 -0.00865 -0.00508 0.00171 -0.00596 -0.00097
|
|
205 10F+2 -0.01106 -0.00464 0.00237 0.00142 -0.00811
|
|
206 10F-2 0.00814 -0.01106 -0.00411 -0.00811 0.01079
|
|
207 10F+3 0.00661 0.01145 0.00000 0.00626 0.00361
|
|
208 10F-3 0.00169 -0.00098 0.00987 -0.00190 0.00329
|
|
209 6 H 1S 0.00000 0.01869 0.00440 -0.02268 0.00000
|
|
210 2S 0.00000 0.35942 -0.34688 -0.40237 0.00000
|
|
211 3S 0.00000 1.44551 2.47658 -1.17166 0.00000
|
|
212 4S 0.00000 -0.18657 0.11484 0.25496 0.00000
|
|
213 5PX 0.00496 0.00000 0.00000 0.00000 0.00684
|
|
214 5PY 0.00000 -0.06968 -0.00479 0.06752 0.00000
|
|
215 5PZ 0.00000 -0.02675 -0.02247 0.04282 0.00000
|
|
216 6PX 0.00956 0.00000 0.00000 0.00000 -0.11434
|
|
217 6PY 0.00000 0.59098 0.04645 -0.55952 0.00000
|
|
218 6PZ 0.00000 0.24303 0.21769 -0.39230 0.00000
|
|
219 7PX 1.00510 0.00000 0.00000 0.00000 -0.99528
|
|
220 7PY 0.00000 -0.23078 0.97262 0.30663 0.00000
|
|
221 7PZ 0.00000 0.49501 0.84999 -0.03653 0.00000
|
|
222 8D 0 0.00000 -0.02778 -0.01826 0.00679 0.00000
|
|
223 8D+1 -0.01419 0.00000 0.00000 0.00000 0.02493
|
|
224 8D-1 0.00000 -0.01717 -0.05098 0.01039 0.00000
|
|
225 8D+2 0.00000 -0.02917 0.01215 0.02993 0.00000
|
|
226 8D-2 -0.06736 0.00000 0.00000 0.00000 0.06729
|
|
227 9D 0 0.00000 0.32579 0.19125 -0.11082 0.00000
|
|
228 9D+1 0.16626 0.00000 0.00000 0.00000 -0.27299
|
|
229 9D-1 0.00000 0.25775 0.63595 -0.16419 0.00000
|
|
230 9D+2 0.00000 0.25275 -0.16126 -0.28798 0.00000
|
|
231 9D-2 0.84025 0.00000 0.00000 0.00000 -0.83958
|
|
232 10F 0 0.00000 0.00514 0.00013 -0.01515 0.00000
|
|
233 10F+1 0.01007 0.00000 0.00000 0.00000 -0.00652
|
|
234 10F-1 0.00000 -0.00991 -0.00342 -0.00428 0.00000
|
|
235 10F+2 0.00000 -0.01452 -0.00474 0.01548 0.00000
|
|
236 10F-2 0.01103 0.00000 0.00000 0.00000 -0.00326
|
|
237 10F+3 0.01323 0.00000 0.00000 0.00000 -0.00723
|
|
238 10F-3 0.00000 -0.00195 0.00987 0.00380 0.00000
|
|
239 7 H 1S 0.01619 -0.00934 0.00440 0.01134 -0.01964
|
|
240 2S 0.31127 -0.17971 -0.34688 0.20118 -0.34846
|
|
241 3S 1.25185 -0.72275 2.47658 0.58583 -1.01469
|
|
242 4S -0.16158 0.09329 0.11484 -0.12748 0.22080
|
|
243 5PX -0.05102 0.03232 -0.00414 -0.02628 0.05235
|
|
244 5PY 0.03232 -0.01370 0.00239 0.02201 -0.02628
|
|
245 5PZ -0.02317 0.01337 -0.02247 -0.02141 0.03709
|
|
246 6PX 0.44563 -0.25176 0.04023 0.19277 -0.44822
|
|
247 6PY -0.25176 0.15491 -0.02323 -0.22563 0.19277
|
|
248 6PZ 0.21047 -0.12152 0.21769 0.19615 -0.33974
|
|
249 7PX 0.07819 0.53515 0.84232 -0.56374 -0.01885
|
|
250 7PY 0.53515 0.69613 -0.48631 -0.66980 -0.56374
|
|
251 7PZ 0.42869 -0.24750 0.84999 0.01826 -0.03163
|
|
252 8D 0 -0.02406 0.01389 -0.01826 -0.00340 0.00588
|
|
253 8D+1 -0.01642 0.00129 -0.04415 0.00630 0.01402
|
|
254 8D-1 0.00129 -0.01493 0.02549 0.02129 0.00630
|
|
255 8D+2 -0.01654 -0.05782 -0.00607 0.05795 0.01618
|
|
256 8D-2 -0.03872 -0.01654 0.01052 0.01618 0.03927
|
|
257 9D 0 0.28214 -0.16289 0.19125 0.05541 -0.09597
|
|
258 9D+1 0.23487 -0.03962 0.55075 -0.04711 -0.19139
|
|
259 9D-1 -0.03962 0.18913 -0.31797 -0.24579 -0.04711
|
|
260 9D+2 0.25439 0.69337 0.08063 -0.70168 -0.23885
|
|
261 9D-2 0.39963 0.25439 -0.13966 -0.23885 -0.42588
|
|
262 10F 0 0.00445 -0.00257 0.00013 0.00757 -0.01312
|
|
263 10F+1 -0.00491 0.00865 -0.00297 -0.00097 -0.00484
|
|
264 10F-1 0.00865 0.00508 0.00171 -0.00596 -0.00097
|
|
265 10F+2 0.01106 0.00464 0.00237 0.00142 -0.00811
|
|
266 10F-2 -0.00814 0.01106 -0.00411 -0.00811 0.01079
|
|
267 10F+3 -0.00661 -0.01145 0.00000 0.00626 0.00361
|
|
268 10F-3 -0.00169 0.00098 0.00987 -0.00190 0.00329
|
|
269 8 H 1S -0.01619 -0.00934 0.00440 0.01134 0.01964
|
|
270 2S -0.31127 -0.17971 -0.34688 0.20118 0.34846
|
|
271 3S -1.25185 -0.72275 2.47658 0.58583 1.01469
|
|
272 4S 0.16158 0.09329 0.11484 -0.12748 -0.22080
|
|
273 5PX -0.05102 -0.03232 0.00414 0.02628 0.05235
|
|
274 5PY -0.03232 -0.01370 0.00239 0.02201 0.02628
|
|
275 5PZ 0.02317 0.01337 -0.02247 -0.02141 -0.03709
|
|
276 6PX 0.44563 0.25176 -0.04023 -0.19277 -0.44822
|
|
277 6PY 0.25176 0.15491 -0.02323 -0.22563 -0.19277
|
|
278 6PZ -0.21047 -0.12152 0.21769 0.19615 0.33974
|
|
279 7PX 0.07819 -0.53515 -0.84232 0.56374 -0.01885
|
|
280 7PY -0.53515 0.69613 -0.48631 -0.66980 0.56374
|
|
281 7PZ -0.42869 -0.24750 0.84999 0.01826 0.03163
|
|
282 8D 0 0.02406 0.01389 -0.01826 -0.00340 -0.00588
|
|
283 8D+1 -0.01642 -0.00129 0.04415 -0.00630 0.01402
|
|
284 8D-1 -0.00129 -0.01493 0.02549 0.02129 -0.00630
|
|
285 8D+2 0.01654 -0.05782 -0.00607 0.05795 -0.01618
|
|
286 8D-2 -0.03872 0.01654 -0.01052 -0.01618 0.03927
|
|
287 9D 0 -0.28214 -0.16289 0.19125 0.05541 0.09597
|
|
288 9D+1 0.23487 0.03962 -0.55075 0.04711 -0.19139
|
|
289 9D-1 0.03962 0.18913 -0.31797 -0.24579 0.04711
|
|
290 9D+2 -0.25439 0.69337 0.08063 -0.70168 0.23885
|
|
291 9D-2 0.39963 -0.25439 0.13966 0.23885 -0.42588
|
|
292 10F 0 -0.00445 -0.00257 0.00013 0.00757 0.01312
|
|
293 10F+1 -0.00491 -0.00865 0.00297 0.00097 -0.00484
|
|
294 10F-1 -0.00865 0.00508 0.00171 -0.00596 0.00097
|
|
295 10F+2 -0.01106 0.00464 0.00237 0.00142 0.00811
|
|
296 10F-2 -0.00814 -0.01106 0.00411 0.00811 0.01079
|
|
297 10F+3 -0.00661 0.01145 0.00000 -0.00626 0.00361
|
|
298 10F-3 0.00169 0.00098 0.00987 -0.00190 -0.00329
|
|
181 182 183 184 185
|
|
(A2U)--V (EU)--V (EU)--V (A1G)--V (EG)--V
|
|
Eigenvalues -- 3.63230 3.64999 3.64999 3.68318 3.74094
|
|
1 1 Si 1S 0.02756 0.00000 0.00000 -0.02255 0.00000
|
|
2 2S 0.05682 0.00000 0.00000 -0.09903 0.00000
|
|
3 3S 0.40999 0.00000 0.00000 -0.41253 0.00000
|
|
4 4S 0.51232 0.00000 0.00000 -4.02144 0.00000
|
|
5 5S 3.73284 0.00000 0.00000 7.06508 0.00000
|
|
6 6S 1.13666 0.00000 0.00000 -1.34315 0.00000
|
|
7 7PX 0.00000 -0.09431 0.00000 0.00000 -0.17201
|
|
8 7PY 0.00000 0.00000 0.09431 0.00000 0.00000
|
|
9 7PZ -0.11388 0.00000 0.00000 0.08171 0.00000
|
|
10 8PX 0.00000 0.03381 0.00000 0.00000 0.01888
|
|
11 8PY 0.00000 0.00000 -0.03381 0.00000 0.00000
|
|
12 8PZ -0.06642 0.00000 0.00000 0.11099 0.00000
|
|
13 9PX 0.00000 1.20020 0.00000 0.00000 1.86121
|
|
14 9PY 0.00000 0.00000 -1.20020 0.00000 0.00000
|
|
15 9PZ 0.90999 0.00000 0.00000 -0.66364 0.00000
|
|
16 10PX 0.00000 1.09045 0.00000 0.00000 2.40333
|
|
17 10PY 0.00000 0.00000 -1.09045 0.00000 0.00000
|
|
18 10PZ 0.47411 0.00000 0.00000 1.48113 0.00000
|
|
19 11PX 0.00000 0.31343 0.00000 0.00000 0.13817
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|
|
275 5PZ 0.02197 0.02430 -0.01403 0.02764 -0.00705
|
|
276 6PX 0.41014 -0.21197 0.10982 0.71088 -0.10780
|
|
277 6PY 0.23680 -0.10982 0.08516 0.41043 0.00020
|
|
278 6PZ -0.17891 -0.24359 0.14063 -0.26302 0.09437
|
|
279 7PX -1.30814 0.58772 -0.41045 -0.25840 -1.45561
|
|
280 7PY -0.75526 0.41045 -0.11378 -0.14919 -0.84553
|
|
281 7PZ 0.07833 -1.14907 0.66342 -0.13699 0.97961
|
|
282 8D 0 0.03390 0.01177 -0.00679 0.02059 0.01064
|
|
283 8D+1 0.00743 -0.07156 0.03050 0.01171 0.05523
|
|
284 8D-1 0.00429 -0.03050 0.03634 0.00676 0.02589
|
|
285 8D+2 -0.01961 0.00659 -0.01531 -0.00895 -0.03286
|
|
286 8D-2 -0.03397 0.02292 -0.00659 -0.01551 -0.04881
|
|
287 9D 0 -0.41214 -0.15607 0.09011 -0.20583 -0.11294
|
|
288 9D+1 -0.05423 0.81154 -0.35192 -0.07497 -0.62899
|
|
289 9D-1 -0.03131 0.35192 -0.40518 -0.04328 -0.28762
|
|
290 9D+2 0.22613 -0.04243 0.14470 0.05904 0.36780
|
|
291 9D-2 0.39167 -0.19370 0.04243 0.10225 0.54684
|
|
292 10F 0 -0.00222 -0.00942 0.00544 0.00842 0.01466
|
|
293 10F+1 -0.01135 0.01415 -0.01293 -0.01686 0.00247
|
|
294 10F-1 -0.00656 0.01293 0.00079 -0.00974 0.00275
|
|
295 10F+2 -0.00682 0.01556 0.00698 -0.00672 -0.00930
|
|
296 10F-2 -0.01181 0.01099 -0.01556 -0.01164 -0.01019
|
|
297 10F+3 0.00000 0.00507 0.00879 0.00000 -0.00315
|
|
298 10F-3 -0.00412 -0.01277 0.00738 0.00576 0.02270
|
|
186 187 188 189 190
|
|
(EG)--V (EG)--V (EG)--V (A1U)--V (A1G)--V
|
|
Eigenvalues -- 3.74094 3.76994 3.76994 3.79926 3.83922
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.02792
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.09306
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.25825
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -4.28759
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 16.68303
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 1.02540
|
|
7 7PX 0.00000 -0.01665 0.00000 0.00000 0.00000
|
|
8 7PY 0.17201 0.00000 0.01665 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.08287
|
|
10 8PX 0.00000 0.05341 0.00000 0.00000 0.00000
|
|
11 8PY -0.01888 0.00000 -0.05341 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.04862
|
|
13 9PX 0.00000 0.40034 0.00000 0.00000 0.00000
|
|
14 9PY -1.86121 0.00000 -0.40034 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 1.03136
|
|
16 10PX 0.00000 1.29937 0.00000 0.00000 0.00000
|
|
17 10PY -2.40333 0.00000 -1.29937 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 3.20968
|
|
19 11PX 0.00000 0.11395 0.00000 0.00000 0.00000
|
|
20 11PY -0.13817 0.00000 -0.11395 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.21253
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -1.26096
|
|
23 12D+1 0.00000 -0.16606 0.00000 0.00000 0.00000
|
|
24 12D-1 -0.02919 0.00000 0.16606 0.00000 0.00000
|
|
25 12D+2 0.37025 0.00000 0.20683 0.00000 0.00000
|
|
26 12D-2 0.00000 -0.20683 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 -2.78464
|
|
28 13D+1 0.00000 0.93228 0.00000 0.00000 0.00000
|
|
29 13D-1 -0.59363 0.00000 -0.93228 0.00000 0.00000
|
|
30 13D+2 1.21112 0.00000 0.92825 0.00000 0.00000
|
|
31 13D-2 0.00000 -0.92825 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.11881
|
|
33 14D+1 0.00000 0.02896 0.00000 0.00000 0.00000
|
|
34 14D-1 -0.34747 0.00000 -0.02896 0.00000 0.00000
|
|
35 14D+2 0.45510 0.00000 0.01264 0.00000 0.00000
|
|
36 14D-2 0.00000 -0.01264 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 -0.71150
|
|
38 15F+1 0.00000 0.72643 0.00000 0.00000 0.00000
|
|
39 15F-1 0.16381 0.00000 -0.72643 0.00000 0.00000
|
|
40 15F+2 -0.10863 0.00000 0.50829 0.00000 0.00000
|
|
41 15F-2 0.00000 -0.50829 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.76006 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 -1.92252
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 -0.41540
|
|
45 16F+1 0.00000 0.58617 0.00000 0.00000 0.00000
|
|
46 16F-1 0.40169 0.00000 -0.58617 0.00000 0.00000
|
|
47 16F+2 0.28111 0.00000 0.76416 0.00000 0.00000
|
|
48 16F-2 0.00000 -0.76416 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 1.06645 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 -1.08647
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.59695
|
|
52 17G+1 0.00000 -0.32476 0.00000 0.00000 0.00000
|
|
53 17G-1 -0.38482 0.00000 0.32476 0.00000 0.00000
|
|
54 17G+2 -0.22319 0.00000 0.57147 0.00000 0.00000
|
|
55 17G-2 0.00000 -0.57147 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.94468 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00528
|
|
58 17G+4 0.11691 0.00000 0.46863 0.00000 0.00000
|
|
59 17G-4 0.00000 0.46863 0.00000 0.00000 0.00000
|
|
60 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.02792
|
|
61 2S 0.00000 0.00000 0.00000 0.00000 -0.09306
|
|
62 3S 0.00000 0.00000 0.00000 0.00000 0.25825
|
|
63 4S 0.00000 0.00000 0.00000 0.00000 -4.28759
|
|
64 5S 0.00000 0.00000 0.00000 0.00000 16.68303
|
|
65 6S 0.00000 0.00000 0.00000 0.00000 1.02540
|
|
66 7PX 0.00000 0.01665 0.00000 0.00000 0.00000
|
|
67 7PY -0.17201 0.00000 -0.01665 0.00000 0.00000
|
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.08287
|
|
69 8PX 0.00000 -0.05341 0.00000 0.00000 0.00000
|
|
70 8PY 0.01888 0.00000 0.05341 0.00000 0.00000
|
|
71 8PZ 0.00000 0.00000 0.00000 0.00000 -0.04862
|
|
72 9PX 0.00000 -0.40034 0.00000 0.00000 0.00000
|
|
73 9PY 1.86121 0.00000 0.40034 0.00000 0.00000
|
|
74 9PZ 0.00000 0.00000 0.00000 0.00000 -1.03136
|
|
75 10PX 0.00000 -1.29937 0.00000 0.00000 0.00000
|
|
76 10PY 2.40333 0.00000 1.29937 0.00000 0.00000
|
|
77 10PZ 0.00000 0.00000 0.00000 0.00000 -3.20968
|
|
78 11PX 0.00000 -0.11395 0.00000 0.00000 0.00000
|
|
79 11PY 0.13817 0.00000 0.11395 0.00000 0.00000
|
|
80 11PZ 0.00000 0.00000 0.00000 0.00000 -0.21253
|
|
81 12D 0 0.00000 0.00000 0.00000 0.00000 -1.26096
|
|
82 12D+1 0.00000 -0.16606 0.00000 0.00000 0.00000
|
|
83 12D-1 -0.02919 0.00000 0.16606 0.00000 0.00000
|
|
84 12D+2 0.37025 0.00000 0.20683 0.00000 0.00000
|
|
85 12D-2 0.00000 -0.20683 0.00000 0.00000 0.00000
|
|
86 13D 0 0.00000 0.00000 0.00000 0.00000 -2.78464
|
|
87 13D+1 0.00000 0.93228 0.00000 0.00000 0.00000
|
|
88 13D-1 -0.59363 0.00000 -0.93228 0.00000 0.00000
|
|
89 13D+2 1.21112 0.00000 0.92825 0.00000 0.00000
|
|
90 13D-2 0.00000 -0.92825 0.00000 0.00000 0.00000
|
|
91 14D 0 0.00000 0.00000 0.00000 0.00000 0.11881
|
|
92 14D+1 0.00000 0.02896 0.00000 0.00000 0.00000
|
|
93 14D-1 -0.34747 0.00000 -0.02896 0.00000 0.00000
|
|
94 14D+2 0.45510 0.00000 0.01264 0.00000 0.00000
|
|
95 14D-2 0.00000 -0.01264 0.00000 0.00000 0.00000
|
|
96 15F 0 0.00000 0.00000 0.00000 0.00000 0.71150
|
|
97 15F+1 0.00000 -0.72643 0.00000 0.00000 0.00000
|
|
98 15F-1 -0.16381 0.00000 0.72643 0.00000 0.00000
|
|
99 15F+2 0.10863 0.00000 -0.50829 0.00000 0.00000
|
|
100 15F-2 0.00000 0.50829 0.00000 0.00000 0.00000
|
|
101 15F+3 0.00000 0.00000 0.00000 0.76006 0.00000
|
|
102 15F-3 0.00000 0.00000 0.00000 0.00000 1.92252
|
|
103 16F 0 0.00000 0.00000 0.00000 0.00000 0.41540
|
|
104 16F+1 0.00000 -0.58617 0.00000 0.00000 0.00000
|
|
105 16F-1 -0.40169 0.00000 0.58617 0.00000 0.00000
|
|
106 16F+2 -0.28111 0.00000 -0.76416 0.00000 0.00000
|
|
107 16F-2 0.00000 0.76416 0.00000 0.00000 0.00000
|
|
108 16F+3 0.00000 0.00000 0.00000 1.06645 0.00000
|
|
109 16F-3 0.00000 0.00000 0.00000 0.00000 1.08647
|
|
110 17G 0 0.00000 0.00000 0.00000 0.00000 0.59695
|
|
111 17G+1 0.00000 -0.32476 0.00000 0.00000 0.00000
|
|
112 17G-1 -0.38482 0.00000 0.32476 0.00000 0.00000
|
|
113 17G+2 -0.22319 0.00000 0.57147 0.00000 0.00000
|
|
114 17G-2 0.00000 -0.57147 0.00000 0.00000 0.00000
|
|
115 17G+3 0.00000 0.00000 0.00000 -0.94468 0.00000
|
|
116 17G-3 0.00000 0.00000 0.00000 0.00000 0.00528
|
|
117 17G+4 0.11691 0.00000 0.46863 0.00000 0.00000
|
|
118 17G-4 0.00000 0.46863 0.00000 0.00000 0.00000
|
|
119 3 H 1S 0.01306 0.00000 0.02771 0.00000 -0.01431
|
|
120 2S -0.88078 0.00000 -0.07878 0.00000 0.51335
|
|
121 3S 3.73249 0.00000 1.73843 0.00000 -6.51537
|
|
122 4S 0.47525 0.00000 0.06058 0.00000 -0.49532
|
|
123 5PX 0.00000 -0.02607 0.00000 -0.05015 0.00000
|
|
124 5PY 0.00548 0.00000 0.05686 0.00000 -0.04359
|
|
125 5PZ 0.00814 0.00000 -0.02813 0.00000 -0.03935
|
|
126 6PX 0.00000 0.26001 0.00000 0.48092 0.00000
|
|
127 6PY -0.10768 0.00000 -0.53374 0.00000 0.38132
|
|
128 6PZ -0.10897 0.00000 0.32648 0.00000 0.41513
|
|
129 7PX 0.00000 0.32735 0.00000 0.59463 0.00000
|
|
130 7PY -1.94378 0.00000 -0.87288 0.00000 2.40561
|
|
131 7PZ -1.13115 0.00000 0.41594 0.00000 1.43977
|
|
132 8D 0 0.01229 0.00000 0.05765 0.00000 0.00828
|
|
133 8D+1 0.00000 0.00847 0.00000 0.01746 0.00000
|
|
134 8D-1 -0.07018 0.00000 0.03886 0.00000 0.05888
|
|
135 8D+2 0.06778 0.00000 0.04120 0.00000 -0.02881
|
|
136 8D-2 0.00000 0.03790 0.00000 0.06817 0.00000
|
|
137 9D 0 -0.13041 0.00000 -0.61713 0.00000 -0.07832
|
|
138 9D+1 0.00000 -0.12287 0.00000 -0.24481 0.00000
|
|
139 9D-1 0.79504 0.00000 -0.44513 0.00000 -0.81776
|
|
140 9D+2 -0.75918 0.00000 -0.50287 0.00000 0.44370
|
|
141 9D-2 0.00000 -0.40309 0.00000 -0.68430 0.00000
|
|
142 10F 0 -0.01693 0.00000 -0.01821 0.00000 -0.00810
|
|
143 10F+1 0.00000 -0.00260 0.00000 0.00194 0.00000
|
|
144 10F-1 0.00406 0.00000 -0.00982 0.00000 -0.00827
|
|
145 10F+2 -0.01555 0.00000 0.01306 0.00000 -0.00607
|
|
146 10F-2 0.00000 0.00480 0.00000 -0.01103 0.00000
|
|
147 10F+3 0.00000 0.00843 0.00000 0.00616 0.00000
|
|
148 10F-3 -0.02622 0.00000 -0.00892 0.00000 -0.00304
|
|
149 4 H 1S -0.00653 0.02400 -0.01386 0.00000 -0.01431
|
|
150 2S 0.44039 -0.06822 0.03939 0.00000 0.51335
|
|
151 3S -1.86625 1.50553 -0.86922 0.00000 -6.51537
|
|
152 4S -0.23763 0.05247 -0.03029 0.00000 -0.49532
|
|
153 5PX -0.00379 -0.04916 0.01333 0.02507 0.03775
|
|
154 5PY 0.01205 -0.01333 0.03377 -0.04343 0.02179
|
|
155 5PZ -0.00407 -0.02436 0.01406 0.00000 -0.03935
|
|
156 6PX 0.00020 0.46531 -0.11853 -0.24046 -0.33023
|
|
157 6PY -0.10803 0.11853 -0.32844 0.41649 -0.19066
|
|
158 6PZ 0.05449 0.28274 -0.16324 0.00000 0.41513
|
|
159 7PX -0.84553 0.73649 -0.23622 -0.29731 -2.08332
|
|
160 7PY -0.47927 0.23622 -0.46373 0.51496 -1.20280
|
|
161 7PZ 0.56558 0.36022 -0.20797 0.00000 1.43977
|
|
162 8D 0 -0.00614 0.04993 -0.02882 0.00000 0.00828
|
|
163 8D+1 -0.02589 -0.02703 0.02049 -0.00873 -0.05099
|
|
164 8D-1 -0.02533 -0.02049 0.00336 0.01512 -0.02944
|
|
165 8D+2 0.01087 -0.03425 -0.01812 0.05903 0.01441
|
|
166 8D-2 0.03286 -0.02143 0.03425 -0.03408 0.02495
|
|
167 9D 0 0.06520 -0.53445 0.30857 0.00000 -0.07832
|
|
168 9D+1 0.28762 0.30313 -0.24595 0.12240 0.70820
|
|
169 9D-1 0.29687 0.24595 -0.01913 -0.21201 0.40888
|
|
170 9D+2 -0.12214 0.39230 0.17660 -0.59262 -0.22185
|
|
171 9D-2 -0.36780 0.27638 -0.39230 0.34215 -0.38426
|
|
172 10F 0 0.00846 -0.01577 0.00910 0.00000 -0.00810
|
|
173 10F+1 0.00275 0.00672 -0.00538 -0.00097 0.00717
|
|
174 10F-1 -0.00071 0.00538 -0.00050 0.00168 0.00414
|
|
175 10F+2 0.00055 -0.00774 -0.00034 -0.00955 0.00303
|
|
176 10F-2 -0.00930 -0.00859 0.00774 0.00552 0.00525
|
|
177 10F+3 0.00546 -0.00422 -0.00730 0.00616 0.00000
|
|
178 10F-3 0.01311 -0.00773 0.00446 0.00000 -0.00304
|
|
179 5 H 1S -0.00653 -0.02400 -0.01386 0.00000 -0.01431
|
|
180 2S 0.44039 0.06822 0.03939 0.00000 0.51335
|
|
181 3S -1.86625 -1.50553 -0.86922 0.00000 -6.51537
|
|
182 4S -0.23763 -0.05247 -0.03029 0.00000 -0.49532
|
|
183 5PX 0.00379 -0.04916 -0.01333 0.02507 -0.03775
|
|
184 5PY 0.01205 0.01333 0.03377 0.04343 0.02179
|
|
185 5PZ -0.00407 0.02436 0.01406 0.00000 -0.03935
|
|
186 6PX -0.00020 0.46531 0.11853 -0.24046 0.33023
|
|
187 6PY -0.10803 -0.11853 -0.32844 -0.41649 -0.19066
|
|
188 6PZ 0.05449 -0.28274 -0.16324 0.00000 0.41513
|
|
189 7PX 0.84553 0.73649 0.23622 -0.29731 2.08332
|
|
190 7PY -0.47927 -0.23622 -0.46373 -0.51496 -1.20280
|
|
191 7PZ 0.56558 -0.36022 -0.20797 0.00000 1.43977
|
|
192 8D 0 -0.00614 -0.04993 -0.02882 0.00000 0.00828
|
|
193 8D+1 0.02589 -0.02703 -0.02049 -0.00873 0.05099
|
|
194 8D-1 -0.02533 0.02049 0.00336 -0.01512 -0.02944
|
|
195 8D+2 0.01087 0.03425 -0.01812 -0.05903 0.01441
|
|
196 8D-2 -0.03286 -0.02143 -0.03425 -0.03408 -0.02495
|
|
197 9D 0 0.06520 0.53445 0.30857 0.00000 -0.07832
|
|
198 9D+1 -0.28762 0.30313 0.24595 0.12240 -0.70820
|
|
199 9D-1 0.29687 -0.24595 -0.01913 0.21201 0.40888
|
|
200 9D+2 -0.12214 -0.39230 0.17660 0.59262 -0.22185
|
|
201 9D-2 0.36780 0.27638 0.39230 0.34215 0.38426
|
|
202 10F 0 0.00846 0.01577 0.00910 0.00000 -0.00810
|
|
203 10F+1 -0.00275 0.00672 0.00538 -0.00097 -0.00717
|
|
204 10F-1 -0.00071 -0.00538 -0.00050 -0.00168 0.00414
|
|
205 10F+2 0.00055 0.00774 -0.00034 0.00955 0.00303
|
|
206 10F-2 0.00930 -0.00859 -0.00774 0.00552 -0.00525
|
|
207 10F+3 -0.00546 -0.00422 0.00730 0.00616 0.00000
|
|
208 10F-3 0.01311 0.00773 0.00446 0.00000 -0.00304
|
|
209 6 H 1S 0.01306 0.00000 0.02771 0.00000 -0.01431
|
|
210 2S -0.88078 0.00000 -0.07878 0.00000 0.51335
|
|
211 3S 3.73249 0.00000 1.73843 0.00000 -6.51537
|
|
212 4S 0.47525 0.00000 0.06058 0.00000 -0.49532
|
|
213 5PX 0.00000 0.02607 0.00000 -0.05015 0.00000
|
|
214 5PY -0.00548 0.00000 -0.05686 0.00000 0.04359
|
|
215 5PZ -0.00814 0.00000 0.02813 0.00000 0.03935
|
|
216 6PX 0.00000 -0.26001 0.00000 0.48092 0.00000
|
|
217 6PY 0.10768 0.00000 0.53374 0.00000 -0.38132
|
|
218 6PZ 0.10897 0.00000 -0.32648 0.00000 -0.41513
|
|
219 7PX 0.00000 -0.32735 0.00000 0.59463 0.00000
|
|
220 7PY 1.94378 0.00000 0.87288 0.00000 -2.40561
|
|
221 7PZ 1.13115 0.00000 -0.41594 0.00000 -1.43977
|
|
222 8D 0 0.01229 0.00000 0.05765 0.00000 0.00828
|
|
223 8D+1 0.00000 0.00847 0.00000 -0.01746 0.00000
|
|
224 8D-1 -0.07018 0.00000 0.03886 0.00000 0.05888
|
|
225 8D+2 0.06778 0.00000 0.04120 0.00000 -0.02881
|
|
226 8D-2 0.00000 0.03790 0.00000 -0.06817 0.00000
|
|
227 9D 0 -0.13041 0.00000 -0.61713 0.00000 -0.07832
|
|
228 9D+1 0.00000 -0.12287 0.00000 0.24481 0.00000
|
|
229 9D-1 0.79504 0.00000 -0.44513 0.00000 -0.81776
|
|
230 9D+2 -0.75918 0.00000 -0.50287 0.00000 0.44370
|
|
231 9D-2 0.00000 -0.40309 0.00000 0.68430 0.00000
|
|
232 10F 0 0.01693 0.00000 0.01821 0.00000 0.00810
|
|
233 10F+1 0.00000 0.00260 0.00000 0.00194 0.00000
|
|
234 10F-1 -0.00406 0.00000 0.00982 0.00000 0.00827
|
|
235 10F+2 0.01555 0.00000 -0.01306 0.00000 0.00607
|
|
236 10F-2 0.00000 -0.00480 0.00000 -0.01103 0.00000
|
|
237 10F+3 0.00000 -0.00843 0.00000 0.00616 0.00000
|
|
238 10F-3 0.02622 0.00000 0.00892 0.00000 0.00304
|
|
239 7 H 1S -0.00653 -0.02400 -0.01386 0.00000 -0.01431
|
|
240 2S 0.44039 0.06822 0.03939 0.00000 0.51335
|
|
241 3S -1.86625 -1.50553 -0.86922 0.00000 -6.51537
|
|
242 4S -0.23763 -0.05247 -0.03029 0.00000 -0.49532
|
|
243 5PX -0.00379 0.04916 0.01333 0.02507 0.03775
|
|
244 5PY -0.01205 -0.01333 -0.03377 0.04343 -0.02179
|
|
245 5PZ 0.00407 -0.02436 -0.01406 0.00000 0.03935
|
|
246 6PX 0.00020 -0.46531 -0.11853 -0.24046 -0.33023
|
|
247 6PY 0.10803 0.11853 0.32844 -0.41649 0.19066
|
|
248 6PZ -0.05449 0.28274 0.16324 0.00000 -0.41513
|
|
249 7PX -0.84553 -0.73649 -0.23622 -0.29731 -2.08332
|
|
250 7PY 0.47927 0.23622 0.46373 -0.51496 1.20280
|
|
251 7PZ -0.56558 0.36022 0.20797 0.00000 -1.43977
|
|
252 8D 0 -0.00614 -0.04993 -0.02882 0.00000 0.00828
|
|
253 8D+1 0.02589 -0.02703 -0.02049 0.00873 0.05099
|
|
254 8D-1 -0.02533 0.02049 0.00336 0.01512 -0.02944
|
|
255 8D+2 0.01087 0.03425 -0.01812 0.05903 0.01441
|
|
256 8D-2 -0.03286 -0.02143 -0.03425 0.03408 -0.02495
|
|
257 9D 0 0.06520 0.53445 0.30857 0.00000 -0.07832
|
|
258 9D+1 -0.28762 0.30313 0.24595 -0.12240 -0.70820
|
|
259 9D-1 0.29687 -0.24595 -0.01913 -0.21201 0.40888
|
|
260 9D+2 -0.12214 -0.39230 0.17660 -0.59262 -0.22185
|
|
261 9D-2 0.36780 0.27638 0.39230 -0.34215 0.38426
|
|
262 10F 0 -0.00846 -0.01577 -0.00910 0.00000 0.00810
|
|
263 10F+1 0.00275 -0.00672 -0.00538 -0.00097 0.00717
|
|
264 10F-1 0.00071 0.00538 0.00050 -0.00168 -0.00414
|
|
265 10F+2 -0.00055 -0.00774 0.00034 0.00955 -0.00303
|
|
266 10F-2 -0.00930 0.00859 0.00774 0.00552 0.00525
|
|
267 10F+3 0.00546 0.00422 -0.00730 0.00616 0.00000
|
|
268 10F-3 -0.01311 -0.00773 -0.00446 0.00000 0.00304
|
|
269 8 H 1S -0.00653 0.02400 -0.01386 0.00000 -0.01431
|
|
270 2S 0.44039 -0.06822 0.03939 0.00000 0.51335
|
|
271 3S -1.86625 1.50553 -0.86922 0.00000 -6.51537
|
|
272 4S -0.23763 0.05247 -0.03029 0.00000 -0.49532
|
|
273 5PX 0.00379 0.04916 -0.01333 0.02507 -0.03775
|
|
274 5PY -0.01205 0.01333 -0.03377 -0.04343 -0.02179
|
|
275 5PZ 0.00407 0.02436 -0.01406 0.00000 0.03935
|
|
276 6PX -0.00020 -0.46531 0.11853 -0.24046 0.33023
|
|
277 6PY 0.10803 -0.11853 0.32844 0.41649 0.19066
|
|
278 6PZ -0.05449 -0.28274 0.16324 0.00000 -0.41513
|
|
279 7PX 0.84553 -0.73649 0.23622 -0.29731 2.08332
|
|
280 7PY 0.47927 -0.23622 0.46373 0.51496 1.20280
|
|
281 7PZ -0.56558 -0.36022 0.20797 0.00000 -1.43977
|
|
282 8D 0 -0.00614 0.04993 -0.02882 0.00000 0.00828
|
|
283 8D+1 -0.02589 -0.02703 0.02049 0.00873 -0.05099
|
|
284 8D-1 -0.02533 -0.02049 0.00336 -0.01512 -0.02944
|
|
285 8D+2 0.01087 -0.03425 -0.01812 -0.05903 0.01441
|
|
286 8D-2 0.03286 -0.02143 0.03425 0.03408 0.02495
|
|
287 9D 0 0.06520 -0.53445 0.30857 0.00000 -0.07832
|
|
288 9D+1 0.28762 0.30313 -0.24595 -0.12240 0.70820
|
|
289 9D-1 0.29687 0.24595 -0.01913 0.21201 0.40888
|
|
290 9D+2 -0.12214 0.39230 0.17660 0.59262 -0.22185
|
|
291 9D-2 -0.36780 0.27638 -0.39230 -0.34215 -0.38426
|
|
292 10F 0 -0.00846 0.01577 -0.00910 0.00000 0.00810
|
|
293 10F+1 -0.00275 -0.00672 0.00538 -0.00097 -0.00717
|
|
294 10F-1 0.00071 -0.00538 0.00050 0.00168 -0.00414
|
|
295 10F+2 -0.00055 0.00774 0.00034 -0.00955 -0.00303
|
|
296 10F-2 0.00930 0.00859 -0.00774 0.00552 -0.00525
|
|
297 10F+3 -0.00546 0.00422 0.00730 0.00616 0.00000
|
|
298 10F-3 -0.01311 0.00773 -0.00446 0.00000 0.00304
|
|
191 192 193 194 195
|
|
(EU)--V (EU)--V (A2G)--V (A2U)--V (A2G)--V
|
|
Eigenvalues -- 3.84598 3.84598 3.95412 4.13076 6.07821
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00270 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.16100 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.13931 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -8.92644 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 25.25411 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 2.73420 0.00000
|
|
7 7PX -0.13620 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.13620 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 -0.17918 0.00000
|
|
10 8PX 0.00971 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 -0.00971 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.05209 0.00000
|
|
13 9PX 1.52703 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 -1.52703 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 2.08563 0.00000
|
|
16 10PX 1.98209 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 -1.98209 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 -3.17303 0.00000
|
|
19 11PX 0.10200 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 -0.10200 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 -0.64689 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.93784 0.00000
|
|
23 12D+1 0.25011 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.25011 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.36470 0.00000 0.00000 0.00000
|
|
26 12D-2 -0.36470 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.58412 0.00000
|
|
28 13D+1 1.56836 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 -1.56836 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 1.46905 0.00000 0.00000 0.00000
|
|
31 13D-2 -1.46905 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 -0.80589 0.00000
|
|
33 14D+1 0.07835 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 -0.07835 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.22899 0.00000 0.00000 0.00000
|
|
36 14D-2 -0.22899 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 -2.10058 0.00000
|
|
38 15F+1 0.46694 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 -0.46694 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.41371 0.00000 0.00000 0.00000
|
|
41 15F-2 -0.41371 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 1.26096 0.00000 0.11699
|
|
43 15F-3 0.00000 0.00000 0.00000 -1.52369 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 -1.29609 0.00000
|
|
45 16F+1 0.25299 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 -0.25299 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.70530 0.00000 0.00000 0.00000
|
|
48 16F-2 -0.70530 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.97162 0.00000 0.00317
|
|
50 16F-3 0.00000 0.00000 0.00000 -1.25898 0.00000
|
|
51 17G 0 0.00000 0.00000 0.00000 0.61361 0.00000
|
|
52 17G+1 0.03764 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 -0.03764 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.60988 0.00000 0.00000 0.00000
|
|
55 17G-2 -0.60988 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 1.08897 0.00000 0.03828
|
|
57 17G-3 0.00000 0.00000 0.00000 -0.57829 0.00000
|
|
58 17G+4 0.00000 0.54029 0.00000 0.00000 0.00000
|
|
59 17G-4 0.54029 0.00000 0.00000 0.00000 0.00000
|
|
60 2 Si 1S 0.00000 0.00000 0.00000 -0.00270 0.00000
|
|
61 2S 0.00000 0.00000 0.00000 0.16100 0.00000
|
|
62 3S 0.00000 0.00000 0.00000 0.13931 0.00000
|
|
63 4S 0.00000 0.00000 0.00000 8.92644 0.00000
|
|
64 5S 0.00000 0.00000 0.00000 -25.25411 0.00000
|
|
65 6S 0.00000 0.00000 0.00000 -2.73420 0.00000
|
|
66 7PX -0.13620 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY 0.00000 0.13620 0.00000 0.00000 0.00000
|
|
68 7PZ 0.00000 0.00000 0.00000 -0.17918 0.00000
|
|
69 8PX 0.00971 0.00000 0.00000 0.00000 0.00000
|
|
70 8PY 0.00000 -0.00971 0.00000 0.00000 0.00000
|
|
71 8PZ 0.00000 0.00000 0.00000 -0.05209 0.00000
|
|
72 9PX 1.52703 0.00000 0.00000 0.00000 0.00000
|
|
73 9PY 0.00000 -1.52703 0.00000 0.00000 0.00000
|
|
74 9PZ 0.00000 0.00000 0.00000 2.08563 0.00000
|
|
75 10PX 1.98209 0.00000 0.00000 0.00000 0.00000
|
|
76 10PY 0.00000 -1.98209 0.00000 0.00000 0.00000
|
|
77 10PZ 0.00000 0.00000 0.00000 -3.17303 0.00000
|
|
78 11PX 0.10200 0.00000 0.00000 0.00000 0.00000
|
|
79 11PY 0.00000 -0.10200 0.00000 0.00000 0.00000
|
|
80 11PZ 0.00000 0.00000 0.00000 -0.64689 0.00000
|
|
81 12D 0 0.00000 0.00000 0.00000 -0.93784 0.00000
|
|
82 12D+1 -0.25011 0.00000 0.00000 0.00000 0.00000
|
|
83 12D-1 0.00000 0.25011 0.00000 0.00000 0.00000
|
|
84 12D+2 0.00000 -0.36470 0.00000 0.00000 0.00000
|
|
85 12D-2 0.36470 0.00000 0.00000 0.00000 0.00000
|
|
86 13D 0 0.00000 0.00000 0.00000 -0.58412 0.00000
|
|
87 13D+1 -1.56836 0.00000 0.00000 0.00000 0.00000
|
|
88 13D-1 0.00000 1.56836 0.00000 0.00000 0.00000
|
|
89 13D+2 0.00000 -1.46905 0.00000 0.00000 0.00000
|
|
90 13D-2 1.46905 0.00000 0.00000 0.00000 0.00000
|
|
91 14D 0 0.00000 0.00000 0.00000 0.80589 0.00000
|
|
92 14D+1 -0.07835 0.00000 0.00000 0.00000 0.00000
|
|
93 14D-1 0.00000 0.07835 0.00000 0.00000 0.00000
|
|
94 14D+2 0.00000 -0.22899 0.00000 0.00000 0.00000
|
|
95 14D-2 0.22899 0.00000 0.00000 0.00000 0.00000
|
|
96 15F 0 0.00000 0.00000 0.00000 -2.10058 0.00000
|
|
97 15F+1 0.46694 0.00000 0.00000 0.00000 0.00000
|
|
98 15F-1 0.00000 -0.46694 0.00000 0.00000 0.00000
|
|
99 15F+2 0.00000 0.41371 0.00000 0.00000 0.00000
|
|
100 15F-2 -0.41371 0.00000 0.00000 0.00000 0.00000
|
|
101 15F+3 0.00000 0.00000 -1.26096 0.00000 -0.11699
|
|
102 15F-3 0.00000 0.00000 0.00000 -1.52369 0.00000
|
|
103 16F 0 0.00000 0.00000 0.00000 -1.29609 0.00000
|
|
104 16F+1 0.25299 0.00000 0.00000 0.00000 0.00000
|
|
105 16F-1 0.00000 -0.25299 0.00000 0.00000 0.00000
|
|
106 16F+2 0.00000 0.70530 0.00000 0.00000 0.00000
|
|
107 16F-2 -0.70530 0.00000 0.00000 0.00000 0.00000
|
|
108 16F+3 0.00000 0.00000 -0.97162 0.00000 -0.00317
|
|
109 16F-3 0.00000 0.00000 0.00000 -1.25898 0.00000
|
|
110 17G 0 0.00000 0.00000 0.00000 -0.61361 0.00000
|
|
111 17G+1 -0.03764 0.00000 0.00000 0.00000 0.00000
|
|
112 17G-1 0.00000 0.03764 0.00000 0.00000 0.00000
|
|
113 17G+2 0.00000 -0.60988 0.00000 0.00000 0.00000
|
|
114 17G-2 0.60988 0.00000 0.00000 0.00000 0.00000
|
|
115 17G+3 0.00000 0.00000 1.08897 0.00000 0.03828
|
|
116 17G-3 0.00000 0.00000 0.00000 0.57829 0.00000
|
|
117 17G+4 0.00000 -0.54029 0.00000 0.00000 0.00000
|
|
118 17G-4 -0.54029 0.00000 0.00000 0.00000 0.00000
|
|
119 3 H 1S 0.00000 0.02169 0.00000 -0.01658 0.00000
|
|
120 2S 0.00000 -0.67284 0.00000 0.31413 0.00000
|
|
121 3S 0.00000 3.72108 0.00000 -6.66338 0.00000
|
|
122 4S 0.00000 0.39980 0.00000 -0.17123 0.00000
|
|
123 5PX -0.03060 0.00000 -0.04448 0.00000 0.00012
|
|
124 5PY 0.00000 0.03671 0.00000 -0.07756 0.00000
|
|
125 5PZ 0.00000 -0.03554 0.00000 -0.03005 0.00000
|
|
126 6PX 0.30517 0.00000 0.48646 0.00000 0.00147
|
|
127 6PY 0.00000 -0.41492 0.00000 0.67244 0.00000
|
|
128 6PZ 0.00000 0.35591 0.00000 0.27182 0.00000
|
|
129 7PX 0.23498 0.00000 0.84560 0.00000 0.07296
|
|
130 7PY 0.00000 -2.05863 0.00000 2.61723 0.00000
|
|
131 7PZ 0.00000 -0.22753 0.00000 1.15157 0.00000
|
|
132 8D 0 0.00000 0.05682 0.00000 -0.01374 0.00000
|
|
133 8D+1 0.00906 0.00000 0.01607 0.00000 -0.00266
|
|
134 8D-1 0.00000 0.00167 0.00000 0.03498 0.00000
|
|
135 8D+2 0.00000 0.07174 0.00000 -0.03862 0.00000
|
|
136 8D-2 0.03440 0.00000 0.06986 0.00000 -0.00469
|
|
137 9D 0 0.00000 -0.59401 0.00000 0.18797 0.00000
|
|
138 9D+1 -0.15213 0.00000 -0.27313 0.00000 -0.01361
|
|
139 9D-1 0.00000 0.00073 0.00000 -0.54539 0.00000
|
|
140 9D+2 0.00000 -0.89561 0.00000 0.59205 0.00000
|
|
141 9D-2 -0.36748 0.00000 -0.73922 0.00000 -0.02245
|
|
142 10F 0 0.00000 -0.01827 0.00000 -0.00696 0.00000
|
|
143 10F+1 -0.00578 0.00000 0.01154 0.00000 0.25838
|
|
144 10F-1 0.00000 0.00455 0.00000 0.00201 0.00000
|
|
145 10F+2 0.00000 0.00415 0.00000 -0.00462 0.00000
|
|
146 10F-2 0.00679 0.00000 -0.00602 0.00000 -0.24406
|
|
147 10F+3 0.00526 0.00000 0.01077 0.00000 -0.20164
|
|
148 10F-3 0.00000 -0.02010 0.00000 -0.00461 0.00000
|
|
149 4 H 1S 0.01879 -0.01085 0.00000 -0.01658 0.00000
|
|
150 2S -0.58270 0.33642 0.00000 0.31413 0.00000
|
|
151 3S 3.22255 -1.86054 0.00000 -6.66338 0.00000
|
|
152 4S 0.34623 -0.19990 0.00000 -0.17123 0.00000
|
|
153 5PX -0.03518 0.00264 0.02224 0.06717 -0.00006
|
|
154 5PY -0.00264 0.03213 -0.03852 0.03878 0.00011
|
|
155 5PZ -0.03078 0.01777 0.00000 -0.03005 0.00000
|
|
156 6PX 0.38748 -0.04752 -0.24323 -0.58235 -0.00074
|
|
157 6PY 0.04752 -0.33261 0.42128 -0.33622 0.00127
|
|
158 6PZ 0.30822 -0.17795 0.00000 0.27182 0.00000
|
|
159 7PX 1.60272 -0.78966 -0.42280 -2.26659 -0.03648
|
|
160 7PY 0.78966 -0.69089 0.73231 -1.30862 0.06319
|
|
161 7PZ -0.19705 0.11377 0.00000 1.15157 0.00000
|
|
162 8D 0 0.04921 -0.02841 0.00000 -0.01374 0.00000
|
|
163 8D+1 0.00101 0.00465 -0.00803 -0.03030 0.00133
|
|
164 8D-1 -0.00465 -0.00637 0.01391 -0.01749 -0.00230
|
|
165 8D+2 -0.04596 -0.00786 0.06050 0.01931 -0.00407
|
|
166 8D-2 -0.04521 0.04596 -0.03493 0.03345 0.00235
|
|
167 9D 0 -0.51443 0.29700 0.00000 0.18797 0.00000
|
|
168 9D+1 -0.03858 -0.06556 0.13656 0.47232 0.00681
|
|
169 9D-1 0.06556 0.11428 -0.23654 0.27269 -0.01179
|
|
170 9D+2 0.54693 0.05171 -0.64018 -0.29602 -0.01944
|
|
171 9D-2 0.57984 -0.54693 0.36961 -0.51273 0.01122
|
|
172 10F 0 -0.01582 0.00913 0.00000 -0.00696 0.00000
|
|
173 10F+1 -0.00486 -0.00053 -0.00577 -0.00174 -0.12919
|
|
174 10F-1 0.00053 0.00548 0.00999 -0.00101 0.22376
|
|
175 10F+2 -0.00474 -0.00406 -0.00521 0.00231 -0.21136
|
|
176 10F-2 -0.00142 0.00474 0.00301 0.00400 0.12203
|
|
177 10F+3 -0.00263 -0.00456 0.01077 0.00000 -0.20164
|
|
178 10F-3 -0.01741 0.01005 0.00000 -0.00461 0.00000
|
|
179 5 H 1S -0.01879 -0.01085 0.00000 -0.01658 0.00000
|
|
180 2S 0.58270 0.33642 0.00000 0.31413 0.00000
|
|
181 3S -3.22255 -1.86054 0.00000 -6.66338 0.00000
|
|
182 4S -0.34623 -0.19990 0.00000 -0.17123 0.00000
|
|
183 5PX -0.03518 -0.00264 0.02224 -0.06717 -0.00006
|
|
184 5PY 0.00264 0.03213 0.03852 0.03878 -0.00011
|
|
185 5PZ 0.03078 0.01777 0.00000 -0.03005 0.00000
|
|
186 6PX 0.38748 0.04752 -0.24323 0.58235 -0.00074
|
|
187 6PY -0.04752 -0.33261 -0.42128 -0.33622 -0.00127
|
|
188 6PZ -0.30822 -0.17795 0.00000 0.27182 0.00000
|
|
189 7PX 1.60272 0.78966 -0.42280 2.26659 -0.03648
|
|
190 7PY -0.78966 -0.69089 -0.73231 -1.30862 -0.06319
|
|
191 7PZ 0.19705 0.11377 0.00000 1.15157 0.00000
|
|
192 8D 0 -0.04921 -0.02841 0.00000 -0.01374 0.00000
|
|
193 8D+1 0.00101 -0.00465 -0.00803 0.03030 0.00133
|
|
194 8D-1 0.00465 -0.00637 -0.01391 -0.01749 0.00230
|
|
195 8D+2 0.04596 -0.00786 -0.06050 0.01931 0.00407
|
|
196 8D-2 -0.04521 -0.04596 -0.03493 -0.03345 0.00235
|
|
197 9D 0 0.51443 0.29700 0.00000 0.18797 0.00000
|
|
198 9D+1 -0.03858 0.06556 0.13656 -0.47232 0.00681
|
|
199 9D-1 -0.06556 0.11428 0.23654 0.27269 0.01179
|
|
200 9D+2 -0.54693 0.05171 0.64018 -0.29602 0.01944
|
|
201 9D-2 0.57984 0.54693 0.36961 0.51273 0.01122
|
|
202 10F 0 0.01582 0.00913 0.00000 -0.00696 0.00000
|
|
203 10F+1 -0.00486 0.00053 -0.00577 0.00174 -0.12919
|
|
204 10F-1 -0.00053 0.00548 -0.00999 -0.00101 -0.22376
|
|
205 10F+2 0.00474 -0.00406 0.00521 0.00231 0.21136
|
|
206 10F-2 -0.00142 -0.00474 0.00301 -0.00400 0.12203
|
|
207 10F+3 -0.00263 0.00456 0.01077 0.00000 -0.20164
|
|
208 10F-3 0.01741 0.01005 0.00000 -0.00461 0.00000
|
|
209 6 H 1S 0.00000 -0.02169 0.00000 0.01658 0.00000
|
|
210 2S 0.00000 0.67284 0.00000 -0.31413 0.00000
|
|
211 3S 0.00000 -3.72108 0.00000 6.66338 0.00000
|
|
212 4S 0.00000 -0.39980 0.00000 0.17123 0.00000
|
|
213 5PX -0.03060 0.00000 0.04448 0.00000 -0.00012
|
|
214 5PY 0.00000 0.03671 0.00000 -0.07756 0.00000
|
|
215 5PZ 0.00000 -0.03554 0.00000 -0.03005 0.00000
|
|
216 6PX 0.30517 0.00000 -0.48646 0.00000 -0.00147
|
|
217 6PY 0.00000 -0.41492 0.00000 0.67244 0.00000
|
|
218 6PZ 0.00000 0.35591 0.00000 0.27182 0.00000
|
|
219 7PX 0.23498 0.00000 -0.84560 0.00000 -0.07296
|
|
220 7PY 0.00000 -2.05863 0.00000 2.61723 0.00000
|
|
221 7PZ 0.00000 -0.22753 0.00000 1.15157 0.00000
|
|
222 8D 0 0.00000 -0.05682 0.00000 0.01374 0.00000
|
|
223 8D+1 -0.00906 0.00000 0.01607 0.00000 -0.00266
|
|
224 8D-1 0.00000 -0.00167 0.00000 -0.03498 0.00000
|
|
225 8D+2 0.00000 -0.07174 0.00000 0.03862 0.00000
|
|
226 8D-2 -0.03440 0.00000 0.06986 0.00000 -0.00469
|
|
227 9D 0 0.00000 0.59401 0.00000 -0.18797 0.00000
|
|
228 9D+1 0.15213 0.00000 -0.27313 0.00000 -0.01361
|
|
229 9D-1 0.00000 -0.00073 0.00000 0.54539 0.00000
|
|
230 9D+2 0.00000 0.89561 0.00000 -0.59205 0.00000
|
|
231 9D-2 0.36748 0.00000 -0.73922 0.00000 -0.02245
|
|
232 10F 0 0.00000 -0.01827 0.00000 -0.00696 0.00000
|
|
233 10F+1 -0.00578 0.00000 -0.01154 0.00000 -0.25838
|
|
234 10F-1 0.00000 0.00455 0.00000 0.00201 0.00000
|
|
235 10F+2 0.00000 0.00415 0.00000 -0.00462 0.00000
|
|
236 10F-2 0.00679 0.00000 0.00602 0.00000 0.24406
|
|
237 10F+3 0.00526 0.00000 -0.01077 0.00000 0.20164
|
|
238 10F-3 0.00000 -0.02010 0.00000 -0.00461 0.00000
|
|
239 7 H 1S 0.01879 0.01085 0.00000 0.01658 0.00000
|
|
240 2S -0.58270 -0.33642 0.00000 -0.31413 0.00000
|
|
241 3S 3.22255 1.86054 0.00000 6.66338 0.00000
|
|
242 4S 0.34623 0.19990 0.00000 0.17123 0.00000
|
|
243 5PX -0.03518 -0.00264 -0.02224 -0.06717 0.00006
|
|
244 5PY 0.00264 0.03213 -0.03852 0.03878 0.00011
|
|
245 5PZ 0.03078 0.01777 0.00000 -0.03005 0.00000
|
|
246 6PX 0.38748 0.04752 0.24323 0.58235 0.00074
|
|
247 6PY -0.04752 -0.33261 0.42128 -0.33622 0.00127
|
|
248 6PZ -0.30822 -0.17795 0.00000 0.27182 0.00000
|
|
249 7PX 1.60272 0.78966 0.42280 2.26659 0.03648
|
|
250 7PY -0.78966 -0.69089 0.73231 -1.30862 0.06319
|
|
251 7PZ 0.19705 0.11377 0.00000 1.15157 0.00000
|
|
252 8D 0 0.04921 0.02841 0.00000 0.01374 0.00000
|
|
253 8D+1 -0.00101 0.00465 -0.00803 -0.03030 0.00133
|
|
254 8D-1 -0.00465 0.00637 -0.01391 0.01749 0.00230
|
|
255 8D+2 -0.04596 0.00786 -0.06050 -0.01931 0.00407
|
|
256 8D-2 0.04521 0.04596 -0.03493 0.03345 0.00235
|
|
257 9D 0 -0.51443 -0.29700 0.00000 -0.18797 0.00000
|
|
258 9D+1 0.03858 -0.06556 0.13656 0.47232 0.00681
|
|
259 9D-1 0.06556 -0.11428 0.23654 -0.27269 0.01179
|
|
260 9D+2 0.54693 -0.05171 0.64018 0.29602 0.01944
|
|
261 9D-2 -0.57984 -0.54693 0.36961 -0.51273 0.01122
|
|
262 10F 0 0.01582 0.00913 0.00000 -0.00696 0.00000
|
|
263 10F+1 -0.00486 0.00053 0.00577 0.00174 0.12919
|
|
264 10F-1 -0.00053 0.00548 0.00999 -0.00101 0.22376
|
|
265 10F+2 0.00474 -0.00406 -0.00521 0.00231 -0.21136
|
|
266 10F-2 -0.00142 -0.00474 -0.00301 -0.00400 -0.12203
|
|
267 10F+3 -0.00263 0.00456 -0.01077 0.00000 0.20164
|
|
268 10F-3 0.01741 0.01005 0.00000 -0.00461 0.00000
|
|
269 8 H 1S -0.01879 0.01085 0.00000 0.01658 0.00000
|
|
270 2S 0.58270 -0.33642 0.00000 -0.31413 0.00000
|
|
271 3S -3.22255 1.86054 0.00000 6.66338 0.00000
|
|
272 4S -0.34623 0.19990 0.00000 0.17123 0.00000
|
|
273 5PX -0.03518 0.00264 -0.02224 0.06717 0.00006
|
|
274 5PY -0.00264 0.03213 0.03852 0.03878 -0.00011
|
|
275 5PZ -0.03078 0.01777 0.00000 -0.03005 0.00000
|
|
276 6PX 0.38748 -0.04752 0.24323 -0.58235 0.00074
|
|
277 6PY 0.04752 -0.33261 -0.42128 -0.33622 -0.00127
|
|
278 6PZ 0.30822 -0.17795 0.00000 0.27182 0.00000
|
|
279 7PX 1.60272 -0.78966 0.42280 -2.26659 0.03648
|
|
280 7PY 0.78966 -0.69089 -0.73231 -1.30862 -0.06319
|
|
281 7PZ -0.19705 0.11377 0.00000 1.15157 0.00000
|
|
282 8D 0 -0.04921 0.02841 0.00000 0.01374 0.00000
|
|
283 8D+1 -0.00101 -0.00465 -0.00803 0.03030 0.00133
|
|
284 8D-1 0.00465 0.00637 0.01391 0.01749 -0.00230
|
|
285 8D+2 0.04596 0.00786 0.06050 -0.01931 -0.00407
|
|
286 8D-2 0.04521 -0.04596 -0.03493 -0.03345 0.00235
|
|
287 9D 0 0.51443 -0.29700 0.00000 -0.18797 0.00000
|
|
288 9D+1 0.03858 0.06556 0.13656 -0.47232 0.00681
|
|
289 9D-1 -0.06556 -0.11428 -0.23654 -0.27269 -0.01179
|
|
290 9D+2 -0.54693 -0.05171 -0.64018 0.29602 -0.01944
|
|
291 9D-2 -0.57984 0.54693 0.36961 0.51273 0.01122
|
|
292 10F 0 -0.01582 0.00913 0.00000 -0.00696 0.00000
|
|
293 10F+1 -0.00486 -0.00053 0.00577 -0.00174 0.12919
|
|
294 10F-1 0.00053 0.00548 -0.00999 -0.00101 -0.22376
|
|
295 10F+2 -0.00474 -0.00406 0.00521 0.00231 0.21136
|
|
296 10F-2 -0.00142 0.00474 -0.00301 0.00400 -0.12203
|
|
297 10F+3 -0.00263 -0.00456 -0.01077 0.00000 0.20164
|
|
298 10F-3 -0.01741 0.01005 0.00000 -0.00461 0.00000
|
|
196 197 198 199 200
|
|
(A1U)--V (EG)--V (EG)--V (EU)--V (EU)--V
|
|
Eigenvalues -- 6.07957 6.11320 6.11320 6.11586 6.11586
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 -0.05194 0.00000 0.00000 -0.06848
|
|
8 7PY 0.00000 0.00000 -0.05194 0.06848 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 -0.05437 0.00000 0.00000 -0.06488
|
|
11 8PY 0.00000 0.00000 -0.05437 0.06488 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.17332 0.00000 0.00000 0.22217
|
|
14 9PY 0.00000 0.00000 0.17332 -0.22217 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 -0.09077 0.00000 0.00000 0.53673
|
|
17 10PY 0.00000 0.00000 -0.09077 -0.53673 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 -0.00869 0.00000 0.00000 0.12736
|
|
20 11PY 0.00000 0.00000 -0.00869 -0.12736 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.18748 0.00000 0.00000 0.14093
|
|
24 12D-1 0.00000 0.00000 0.18748 -0.14093 0.00000
|
|
25 12D+2 0.00000 0.00000 -0.04261 0.25756 0.00000
|
|
26 12D-2 0.00000 -0.04261 0.00000 0.00000 -0.25756
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.09387 0.00000 0.00000 0.02414
|
|
29 13D-1 0.00000 0.00000 0.09387 -0.02414 0.00000
|
|
30 13D+2 0.00000 0.00000 -0.04752 0.22631 0.00000
|
|
31 13D-2 0.00000 -0.04752 0.00000 0.00000 -0.22631
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 -0.02782 0.00000 0.00000 0.02618
|
|
34 14D-1 0.00000 0.00000 -0.02782 -0.02618 0.00000
|
|
35 14D+2 0.00000 0.00000 -0.03010 -0.00175 0.00000
|
|
36 14D-2 0.00000 -0.03010 0.00000 0.00000 0.00175
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 -0.25294 0.00000 0.00000 -0.12589
|
|
39 15F-1 0.00000 0.00000 -0.25294 0.12589 0.00000
|
|
40 15F+2 0.00000 0.00000 0.01693 0.05570 0.00000
|
|
41 15F-2 0.00000 0.01693 0.00000 0.00000 -0.05570
|
|
42 15F+3 0.07790 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.02662 0.00000 0.00000 0.02630
|
|
46 16F-1 0.00000 0.00000 0.02662 -0.02630 0.00000
|
|
47 16F+2 0.00000 0.00000 0.02756 -0.02428 0.00000
|
|
48 16F-2 0.00000 0.02756 0.00000 0.00000 0.02428
|
|
49 16F+3 0.00165 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.04228 0.00000 0.00000 0.02432
|
|
53 17G-1 0.00000 0.00000 0.04228 -0.02432 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00306 0.01766 0.00000
|
|
55 17G-2 0.00000 0.00306 0.00000 0.00000 -0.01766
|
|
56 17G+3 0.03127 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.01463 0.02192 0.00000
|
|
59 17G-4 0.00000 -0.01463 0.00000 0.00000 0.02192
|
|
60 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 7PX 0.00000 0.05194 0.00000 0.00000 -0.06848
|
|
67 7PY 0.00000 0.00000 0.05194 0.06848 0.00000
|
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 8PX 0.00000 0.05437 0.00000 0.00000 -0.06488
|
|
70 8PY 0.00000 0.00000 0.05437 0.06488 0.00000
|
|
71 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 9PX 0.00000 -0.17332 0.00000 0.00000 0.22217
|
|
73 9PY 0.00000 0.00000 -0.17332 -0.22217 0.00000
|
|
74 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 10PX 0.00000 0.09077 0.00000 0.00000 0.53673
|
|
76 10PY 0.00000 0.00000 0.09077 -0.53673 0.00000
|
|
77 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 11PX 0.00000 0.00869 0.00000 0.00000 0.12736
|
|
79 11PY 0.00000 0.00000 0.00869 -0.12736 0.00000
|
|
80 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 12D+1 0.00000 0.18748 0.00000 0.00000 -0.14093
|
|
83 12D-1 0.00000 0.00000 0.18748 0.14093 0.00000
|
|
84 12D+2 0.00000 0.00000 -0.04261 -0.25756 0.00000
|
|
85 12D-2 0.00000 -0.04261 0.00000 0.00000 0.25756
|
|
86 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 13D+1 0.00000 0.09387 0.00000 0.00000 -0.02414
|
|
88 13D-1 0.00000 0.00000 0.09387 0.02414 0.00000
|
|
89 13D+2 0.00000 0.00000 -0.04752 -0.22631 0.00000
|
|
90 13D-2 0.00000 -0.04752 0.00000 0.00000 0.22631
|
|
91 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14D+1 0.00000 -0.02782 0.00000 0.00000 -0.02618
|
|
93 14D-1 0.00000 0.00000 -0.02782 0.02618 0.00000
|
|
94 14D+2 0.00000 0.00000 -0.03010 0.00175 0.00000
|
|
95 14D-2 0.00000 -0.03010 0.00000 0.00000 -0.00175
|
|
96 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 15F+1 0.00000 0.25294 0.00000 0.00000 -0.12589
|
|
98 15F-1 0.00000 0.00000 0.25294 0.12589 0.00000
|
|
99 15F+2 0.00000 0.00000 -0.01693 0.05570 0.00000
|
|
100 15F-2 0.00000 -0.01693 0.00000 0.00000 -0.05570
|
|
101 15F+3 0.07790 0.00000 0.00000 0.00000 0.00000
|
|
102 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 16F+1 0.00000 -0.02662 0.00000 0.00000 0.02630
|
|
105 16F-1 0.00000 0.00000 -0.02662 -0.02630 0.00000
|
|
106 16F+2 0.00000 0.00000 -0.02756 -0.02428 0.00000
|
|
107 16F-2 0.00000 -0.02756 0.00000 0.00000 0.02428
|
|
108 16F+3 0.00165 0.00000 0.00000 0.00000 0.00000
|
|
109 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 17G+1 0.00000 0.04228 0.00000 0.00000 -0.02432
|
|
112 17G-1 0.00000 0.00000 0.04228 0.02432 0.00000
|
|
113 17G+2 0.00000 0.00000 0.00306 -0.01766 0.00000
|
|
114 17G-2 0.00000 0.00306 0.00000 0.00000 0.01766
|
|
115 17G+3 -0.03127 0.00000 0.00000 0.00000 0.00000
|
|
116 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 17G+4 0.00000 0.00000 0.01463 -0.02192 0.00000
|
|
118 17G-4 0.00000 -0.01463 0.00000 0.00000 -0.02192
|
|
119 3 H 1S 0.00000 0.00000 -0.00003 -0.01616 0.00000
|
|
120 2S 0.00000 0.00000 0.02639 -0.07553 0.00000
|
|
121 3S 0.00000 0.00000 -0.17387 0.63638 0.00000
|
|
122 4S 0.00000 0.00000 -0.05016 0.25178 0.00000
|
|
123 5PX -0.00203 -0.00056 0.00000 0.00000 0.00533
|
|
124 5PY 0.00000 0.00000 0.00968 -0.02347 0.00000
|
|
125 5PZ 0.00000 0.00000 0.00618 -0.01046 0.00000
|
|
126 6PX 0.00084 -0.00356 0.00000 0.00000 0.00248
|
|
127 6PY 0.00000 0.00000 -0.00483 0.01441 0.00000
|
|
128 6PZ 0.00000 0.00000 -0.00695 0.02394 0.00000
|
|
129 7PX 0.05288 -0.01832 0.00000 0.00000 0.04477
|
|
130 7PY 0.00000 0.00000 0.05002 -0.23844 0.00000
|
|
131 7PZ 0.00000 0.00000 0.11500 -0.18650 0.00000
|
|
132 8D 0 0.00000 0.00000 -0.00256 0.00793 0.00000
|
|
133 8D+1 -0.00202 -0.00057 0.00000 0.00000 -0.00067
|
|
134 8D-1 0.00000 0.00000 -0.01634 0.02154 0.00000
|
|
135 8D+2 0.00000 0.00000 0.00029 -0.00530 0.00000
|
|
136 8D-2 -0.00390 -0.00116 0.00000 0.00000 0.00266
|
|
137 9D 0 0.00000 0.00000 0.00022 -0.00393 0.00000
|
|
138 9D+1 -0.00962 0.00972 0.00000 0.00000 -0.00145
|
|
139 9D-1 0.00000 0.00000 -0.04228 0.05450 0.00000
|
|
140 9D+2 0.00000 0.00000 0.00634 -0.03419 0.00000
|
|
141 9D-2 -0.01658 0.00610 0.00000 0.00000 -0.01734
|
|
142 10F 0 0.00000 0.00000 0.09020 0.15096 0.00000
|
|
143 10F+1 0.26521 0.49180 0.00000 0.00000 0.39444
|
|
144 10F-1 0.00000 0.00000 0.13942 -0.23659 0.00000
|
|
145 10F+2 0.00000 0.00000 0.01098 -0.17760 0.00000
|
|
146 10F-2 -0.24101 -0.12862 0.00000 0.00000 -0.09064
|
|
147 10F+3 -0.19633 -0.14782 0.00000 0.00000 -0.04299
|
|
148 10F-3 0.00000 0.00000 -0.16652 0.24155 0.00000
|
|
149 4 H 1S 0.00000 0.00003 0.00002 0.00808 -0.01400
|
|
150 2S 0.00000 -0.02286 -0.01320 0.03777 -0.06541
|
|
151 3S 0.00000 0.15058 0.08694 -0.31819 0.55113
|
|
152 4S 0.00000 0.04344 0.02508 -0.12589 0.21805
|
|
153 5PX 0.00101 0.00712 0.00444 -0.00785 0.01894
|
|
154 5PY -0.00176 0.00444 0.00200 -0.00987 0.00785
|
|
155 5PZ 0.00000 -0.00535 -0.00309 0.00523 -0.00906
|
|
156 6PX -0.00042 -0.00451 -0.00055 0.00731 -0.01018
|
|
157 6PY 0.00073 -0.00055 -0.00388 0.00174 -0.00731
|
|
158 6PZ 0.00000 0.00602 0.00348 -0.01197 0.02073
|
|
159 7PX -0.02644 0.03293 0.02959 -0.08386 0.19002
|
|
160 7PY 0.04580 0.02959 -0.00123 -0.09319 0.08386
|
|
161 7PZ 0.00000 -0.09960 -0.05750 0.09325 -0.16151
|
|
162 8D 0 0.00000 0.00222 0.00128 -0.00396 0.00686
|
|
163 8D+1 0.00101 -0.01240 -0.00683 0.00904 -0.01632
|
|
164 8D-1 -0.00175 -0.00683 -0.00451 0.00589 -0.00904
|
|
165 8D+2 -0.00338 0.00062 -0.00079 -0.00332 0.00114
|
|
166 8D-2 0.00195 -0.00007 0.00062 -0.00114 0.00464
|
|
167 9D 0 0.00000 -0.00019 -0.00011 0.00197 -0.00341
|
|
168 9D+1 0.00481 -0.02928 -0.02252 0.02297 -0.04124
|
|
169 9D-1 -0.00833 -0.02252 -0.00328 0.01471 -0.02297
|
|
170 9D+2 -0.01435 0.00010 0.00616 0.00446 0.02231
|
|
171 9D-2 0.00829 0.00628 0.00010 -0.02231 0.02131
|
|
172 10F 0 0.00000 -0.07812 -0.04510 -0.07548 0.13073
|
|
173 10F+1 -0.13261 0.22752 -0.15259 0.06835 0.27606
|
|
174 10F-1 0.22968 -0.15259 0.40371 -0.35498 -0.06835
|
|
175 10F+2 -0.20872 0.06045 -0.09372 0.02358 0.11615
|
|
176 10F-2 0.12050 -0.02392 0.06045 -0.11615 0.11054
|
|
177 10F+3 -0.19633 0.07391 -0.12802 0.03723 0.02150
|
|
178 10F-3 0.00000 0.14421 0.08326 -0.12078 0.20919
|
|
179 5 H 1S 0.00000 -0.00003 0.00002 0.00808 0.01400
|
|
180 2S 0.00000 0.02286 -0.01320 0.03777 0.06541
|
|
181 3S 0.00000 -0.15058 0.08694 -0.31819 -0.55113
|
|
182 4S 0.00000 -0.04344 0.02508 -0.12589 -0.21805
|
|
183 5PX 0.00101 0.00712 -0.00444 0.00785 0.01894
|
|
184 5PY 0.00176 -0.00444 0.00200 -0.00987 -0.00785
|
|
185 5PZ 0.00000 0.00535 -0.00309 0.00523 0.00906
|
|
186 6PX -0.00042 -0.00451 0.00055 -0.00731 -0.01018
|
|
187 6PY -0.00073 0.00055 -0.00388 0.00174 0.00731
|
|
188 6PZ 0.00000 -0.00602 0.00348 -0.01197 -0.02073
|
|
189 7PX -0.02644 0.03293 -0.02959 0.08386 0.19002
|
|
190 7PY -0.04580 -0.02959 -0.00123 -0.09319 -0.08386
|
|
191 7PZ 0.00000 0.09960 -0.05750 0.09325 0.16151
|
|
192 8D 0 0.00000 -0.00222 0.00128 -0.00396 -0.00686
|
|
193 8D+1 0.00101 -0.01240 0.00683 -0.00904 -0.01632
|
|
194 8D-1 0.00175 0.00683 -0.00451 0.00589 0.00904
|
|
195 8D+2 0.00338 -0.00062 -0.00079 -0.00332 -0.00114
|
|
196 8D-2 0.00195 -0.00007 -0.00062 0.00114 0.00464
|
|
197 9D 0 0.00000 0.00019 -0.00011 0.00197 0.00341
|
|
198 9D+1 0.00481 -0.02928 0.02252 -0.02297 -0.04124
|
|
199 9D-1 0.00833 0.02252 -0.00328 0.01471 0.02297
|
|
200 9D+2 0.01435 -0.00010 0.00616 0.00446 -0.02231
|
|
201 9D-2 0.00829 0.00628 -0.00010 0.02231 0.02131
|
|
202 10F 0 0.00000 0.07812 -0.04510 -0.07548 -0.13073
|
|
203 10F+1 -0.13261 0.22752 0.15259 -0.06835 0.27606
|
|
204 10F-1 -0.22968 0.15259 0.40371 -0.35498 0.06835
|
|
205 10F+2 0.20872 -0.06045 -0.09372 0.02358 -0.11615
|
|
206 10F-2 0.12050 -0.02392 -0.06045 0.11615 0.11054
|
|
207 10F+3 -0.19633 0.07391 0.12802 -0.03723 0.02150
|
|
208 10F-3 0.00000 -0.14421 0.08326 -0.12078 -0.20919
|
|
209 6 H 1S 0.00000 0.00000 -0.00003 0.01616 0.00000
|
|
210 2S 0.00000 0.00000 0.02639 0.07553 0.00000
|
|
211 3S 0.00000 0.00000 -0.17387 -0.63638 0.00000
|
|
212 4S 0.00000 0.00000 -0.05016 -0.25178 0.00000
|
|
213 5PX -0.00203 0.00056 0.00000 0.00000 0.00533
|
|
214 5PY 0.00000 0.00000 -0.00968 -0.02347 0.00000
|
|
215 5PZ 0.00000 0.00000 -0.00618 -0.01046 0.00000
|
|
216 6PX 0.00084 0.00356 0.00000 0.00000 0.00248
|
|
217 6PY 0.00000 0.00000 0.00483 0.01441 0.00000
|
|
218 6PZ 0.00000 0.00000 0.00695 0.02394 0.00000
|
|
219 7PX 0.05288 0.01832 0.00000 0.00000 0.04477
|
|
220 7PY 0.00000 0.00000 -0.05002 -0.23844 0.00000
|
|
221 7PZ 0.00000 0.00000 -0.11500 -0.18650 0.00000
|
|
222 8D 0 0.00000 0.00000 -0.00256 -0.00793 0.00000
|
|
223 8D+1 0.00202 -0.00057 0.00000 0.00000 0.00067
|
|
224 8D-1 0.00000 0.00000 -0.01634 -0.02154 0.00000
|
|
225 8D+2 0.00000 0.00000 0.00029 0.00530 0.00000
|
|
226 8D-2 0.00390 -0.00116 0.00000 0.00000 -0.00266
|
|
227 9D 0 0.00000 0.00000 0.00022 0.00393 0.00000
|
|
228 9D+1 0.00962 0.00972 0.00000 0.00000 0.00145
|
|
229 9D-1 0.00000 0.00000 -0.04228 -0.05450 0.00000
|
|
230 9D+2 0.00000 0.00000 0.00634 0.03419 0.00000
|
|
231 9D-2 0.01658 0.00610 0.00000 0.00000 0.01734
|
|
232 10F 0 0.00000 0.00000 -0.09020 0.15096 0.00000
|
|
233 10F+1 0.26521 -0.49180 0.00000 0.00000 0.39444
|
|
234 10F-1 0.00000 0.00000 -0.13942 -0.23659 0.00000
|
|
235 10F+2 0.00000 0.00000 -0.01098 -0.17760 0.00000
|
|
236 10F-2 -0.24101 0.12862 0.00000 0.00000 -0.09064
|
|
237 10F+3 -0.19633 0.14782 0.00000 0.00000 -0.04299
|
|
238 10F-3 0.00000 0.00000 0.16652 0.24155 0.00000
|
|
239 7 H 1S 0.00000 -0.00003 0.00002 -0.00808 -0.01400
|
|
240 2S 0.00000 0.02286 -0.01320 -0.03777 -0.06541
|
|
241 3S 0.00000 -0.15058 0.08694 0.31819 0.55113
|
|
242 4S 0.00000 -0.04344 0.02508 0.12589 0.21805
|
|
243 5PX 0.00101 -0.00712 0.00444 0.00785 0.01894
|
|
244 5PY 0.00176 0.00444 -0.00200 -0.00987 -0.00785
|
|
245 5PZ 0.00000 -0.00535 0.00309 0.00523 0.00906
|
|
246 6PX -0.00042 0.00451 -0.00055 -0.00731 -0.01018
|
|
247 6PY -0.00073 -0.00055 0.00388 0.00174 0.00731
|
|
248 6PZ 0.00000 0.00602 -0.00348 -0.01197 -0.02073
|
|
249 7PX -0.02644 -0.03293 0.02959 0.08386 0.19002
|
|
250 7PY -0.04580 0.02959 0.00123 -0.09319 -0.08386
|
|
251 7PZ 0.00000 -0.09960 0.05750 0.09325 0.16151
|
|
252 8D 0 0.00000 -0.00222 0.00128 0.00396 0.00686
|
|
253 8D+1 -0.00101 -0.01240 0.00683 0.00904 0.01632
|
|
254 8D-1 -0.00175 0.00683 -0.00451 -0.00589 -0.00904
|
|
255 8D+2 -0.00338 -0.00062 -0.00079 0.00332 0.00114
|
|
256 8D-2 -0.00195 -0.00007 -0.00062 -0.00114 -0.00464
|
|
257 9D 0 0.00000 0.00019 -0.00011 -0.00197 -0.00341
|
|
258 9D+1 -0.00481 -0.02928 0.02252 0.02297 0.04124
|
|
259 9D-1 -0.00833 0.02252 -0.00328 -0.01471 -0.02297
|
|
260 9D+2 -0.01435 -0.00010 0.00616 -0.00446 0.02231
|
|
261 9D-2 -0.00829 0.00628 -0.00010 -0.02231 -0.02131
|
|
262 10F 0 0.00000 -0.07812 0.04510 -0.07548 -0.13073
|
|
263 10F+1 -0.13261 -0.22752 -0.15259 -0.06835 0.27606
|
|
264 10F-1 -0.22968 -0.15259 -0.40371 -0.35498 0.06835
|
|
265 10F+2 0.20872 0.06045 0.09372 0.02358 -0.11615
|
|
266 10F-2 0.12050 0.02392 0.06045 0.11615 0.11054
|
|
267 10F+3 -0.19633 -0.07391 -0.12802 -0.03723 0.02150
|
|
268 10F-3 0.00000 0.14421 -0.08326 -0.12078 -0.20919
|
|
269 8 H 1S 0.00000 0.00003 0.00002 -0.00808 0.01400
|
|
270 2S 0.00000 -0.02286 -0.01320 -0.03777 0.06541
|
|
271 3S 0.00000 0.15058 0.08694 0.31819 -0.55113
|
|
272 4S 0.00000 0.04344 0.02508 0.12589 -0.21805
|
|
273 5PX 0.00101 -0.00712 -0.00444 -0.00785 0.01894
|
|
274 5PY -0.00176 -0.00444 -0.00200 -0.00987 0.00785
|
|
275 5PZ 0.00000 0.00535 0.00309 0.00523 -0.00906
|
|
276 6PX -0.00042 0.00451 0.00055 0.00731 -0.01018
|
|
277 6PY 0.00073 0.00055 0.00388 0.00174 -0.00731
|
|
278 6PZ 0.00000 -0.00602 -0.00348 -0.01197 0.02073
|
|
279 7PX -0.02644 -0.03293 -0.02959 -0.08386 0.19002
|
|
280 7PY 0.04580 -0.02959 0.00123 -0.09319 0.08386
|
|
281 7PZ 0.00000 0.09960 0.05750 0.09325 -0.16151
|
|
282 8D 0 0.00000 0.00222 0.00128 0.00396 -0.00686
|
|
283 8D+1 -0.00101 -0.01240 -0.00683 -0.00904 0.01632
|
|
284 8D-1 0.00175 -0.00683 -0.00451 -0.00589 0.00904
|
|
285 8D+2 0.00338 0.00062 -0.00079 0.00332 -0.00114
|
|
286 8D-2 -0.00195 -0.00007 0.00062 0.00114 -0.00464
|
|
287 9D 0 0.00000 -0.00019 -0.00011 -0.00197 0.00341
|
|
288 9D+1 -0.00481 -0.02928 -0.02252 -0.02297 0.04124
|
|
289 9D-1 0.00833 -0.02252 -0.00328 -0.01471 0.02297
|
|
290 9D+2 0.01435 0.00010 0.00616 -0.00446 -0.02231
|
|
291 9D-2 -0.00829 0.00628 0.00010 0.02231 -0.02131
|
|
292 10F 0 0.00000 0.07812 0.04510 -0.07548 0.13073
|
|
293 10F+1 -0.13261 -0.22752 0.15259 0.06835 0.27606
|
|
294 10F-1 0.22968 0.15259 -0.40371 -0.35498 -0.06835
|
|
295 10F+2 -0.20872 -0.06045 0.09372 0.02358 0.11615
|
|
296 10F-2 0.12050 0.02392 -0.06045 -0.11615 0.11054
|
|
297 10F+3 -0.19633 -0.07391 0.12802 0.03723 0.02150
|
|
298 10F-3 0.00000 -0.14421 -0.08326 -0.12078 0.20919
|
|
201 202 203 204 205
|
|
(EG)--V (EG)--V (EU)--V (EU)--V (A1G)--V
|
|
Eigenvalues -- 6.13956 6.13956 6.16360 6.16360 6.21297
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00204
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.00948
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.02314
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.13696
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.83236
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.37560
|
|
7 7PX -0.08440 0.00000 0.00199 0.00000 0.00000
|
|
8 7PY 0.00000 0.08440 0.00000 -0.00199 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.05689
|
|
10 8PX -0.07262 0.00000 0.01070 0.00000 0.00000
|
|
11 8PY 0.00000 0.07262 0.00000 -0.01070 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.07273
|
|
13 9PX 0.33148 0.00000 -0.00032 0.00000 0.00000
|
|
14 9PY 0.00000 -0.33148 0.00000 0.00032 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 -0.08251
|
|
16 10PX 0.68402 0.00000 0.67255 0.00000 0.00000
|
|
17 10PY 0.00000 -0.68402 0.00000 -0.67255 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.35792
|
|
19 11PX 0.19084 0.00000 0.13258 0.00000 0.00000
|
|
20 11PY 0.00000 -0.19084 0.00000 -0.13258 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.04580
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.14177
|
|
23 12D+1 0.21994 0.00000 0.28922 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.21994 0.00000 -0.28922 0.00000
|
|
25 12D+2 0.00000 0.30408 0.00000 0.32616 0.00000
|
|
26 12D-2 -0.30408 0.00000 -0.32616 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 -0.05119
|
|
28 13D+1 0.31286 0.00000 0.16432 0.00000 0.00000
|
|
29 13D-1 0.00000 -0.31286 0.00000 -0.16432 0.00000
|
|
30 13D+2 0.00000 0.39906 0.00000 0.22936 0.00000
|
|
31 13D-2 -0.39906 0.00000 -0.22936 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00135
|
|
33 14D+1 -0.01754 0.00000 -0.01201 0.00000 0.00000
|
|
34 14D-1 0.00000 0.01754 0.00000 0.01201 0.00000
|
|
35 14D+2 0.00000 -0.03405 0.00000 -0.04848 0.00000
|
|
36 14D-2 0.03405 0.00000 0.04848 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 -0.05562
|
|
38 15F+1 -0.09332 0.00000 0.04560 0.00000 0.00000
|
|
39 15F-1 0.00000 0.09332 0.00000 -0.04560 0.00000
|
|
40 15F+2 0.00000 0.22175 0.00000 0.44507 0.00000
|
|
41 15F-2 -0.22175 0.00000 -0.44507 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 -0.12026
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 -0.01900
|
|
45 16F+1 -0.03640 0.00000 0.00487 0.00000 0.00000
|
|
46 16F-1 0.00000 0.03640 0.00000 -0.00487 0.00000
|
|
47 16F+2 0.00000 0.02228 0.00000 -0.00068 0.00000
|
|
48 16F-2 -0.02228 0.00000 0.00068 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 -0.03463
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 -0.09618
|
|
52 17G+1 0.05961 0.00000 0.00514 0.00000 0.00000
|
|
53 17G-1 0.00000 -0.05961 0.00000 -0.00514 0.00000
|
|
54 17G+2 0.00000 0.00968 0.00000 -0.01965 0.00000
|
|
55 17G-2 -0.00968 0.00000 0.01965 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.08750
|
|
58 17G+4 0.00000 0.04697 0.00000 0.03957 0.00000
|
|
59 17G-4 0.04697 0.00000 0.03957 0.00000 0.00000
|
|
60 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00204
|
|
61 2S 0.00000 0.00000 0.00000 0.00000 -0.00948
|
|
62 3S 0.00000 0.00000 0.00000 0.00000 0.02314
|
|
63 4S 0.00000 0.00000 0.00000 0.00000 -0.13696
|
|
64 5S 0.00000 0.00000 0.00000 0.00000 0.83236
|
|
65 6S 0.00000 0.00000 0.00000 0.00000 0.37560
|
|
66 7PX 0.08440 0.00000 0.00199 0.00000 0.00000
|
|
67 7PY 0.00000 -0.08440 0.00000 -0.00199 0.00000
|
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 -0.05689
|
|
69 8PX 0.07262 0.00000 0.01070 0.00000 0.00000
|
|
70 8PY 0.00000 -0.07262 0.00000 -0.01070 0.00000
|
|
71 8PZ 0.00000 0.00000 0.00000 0.00000 -0.07273
|
|
72 9PX -0.33148 0.00000 -0.00032 0.00000 0.00000
|
|
73 9PY 0.00000 0.33148 0.00000 0.00032 0.00000
|
|
74 9PZ 0.00000 0.00000 0.00000 0.00000 0.08251
|
|
75 10PX -0.68402 0.00000 0.67255 0.00000 0.00000
|
|
76 10PY 0.00000 0.68402 0.00000 -0.67255 0.00000
|
|
77 10PZ 0.00000 0.00000 0.00000 0.00000 -0.35792
|
|
78 11PX -0.19084 0.00000 0.13258 0.00000 0.00000
|
|
79 11PY 0.00000 0.19084 0.00000 -0.13258 0.00000
|
|
80 11PZ 0.00000 0.00000 0.00000 0.00000 -0.04580
|
|
81 12D 0 0.00000 0.00000 0.00000 0.00000 -0.14177
|
|
82 12D+1 0.21994 0.00000 -0.28922 0.00000 0.00000
|
|
83 12D-1 0.00000 -0.21994 0.00000 0.28922 0.00000
|
|
84 12D+2 0.00000 0.30408 0.00000 -0.32616 0.00000
|
|
85 12D-2 -0.30408 0.00000 0.32616 0.00000 0.00000
|
|
86 13D 0 0.00000 0.00000 0.00000 0.00000 -0.05119
|
|
87 13D+1 0.31286 0.00000 -0.16432 0.00000 0.00000
|
|
88 13D-1 0.00000 -0.31286 0.00000 0.16432 0.00000
|
|
89 13D+2 0.00000 0.39906 0.00000 -0.22936 0.00000
|
|
90 13D-2 -0.39906 0.00000 0.22936 0.00000 0.00000
|
|
91 14D 0 0.00000 0.00000 0.00000 0.00000 0.00135
|
|
92 14D+1 -0.01754 0.00000 0.01201 0.00000 0.00000
|
|
93 14D-1 0.00000 0.01754 0.00000 -0.01201 0.00000
|
|
94 14D+2 0.00000 -0.03405 0.00000 0.04848 0.00000
|
|
95 14D-2 0.03405 0.00000 -0.04848 0.00000 0.00000
|
|
96 15F 0 0.00000 0.00000 0.00000 0.00000 0.05562
|
|
97 15F+1 0.09332 0.00000 0.04560 0.00000 0.00000
|
|
98 15F-1 0.00000 -0.09332 0.00000 -0.04560 0.00000
|
|
99 15F+2 0.00000 -0.22175 0.00000 0.44507 0.00000
|
|
100 15F-2 0.22175 0.00000 -0.44507 0.00000 0.00000
|
|
101 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 15F-3 0.00000 0.00000 0.00000 0.00000 0.12026
|
|
103 16F 0 0.00000 0.00000 0.00000 0.00000 0.01900
|
|
104 16F+1 0.03640 0.00000 0.00487 0.00000 0.00000
|
|
105 16F-1 0.00000 -0.03640 0.00000 -0.00487 0.00000
|
|
106 16F+2 0.00000 -0.02228 0.00000 -0.00068 0.00000
|
|
107 16F-2 0.02228 0.00000 0.00068 0.00000 0.00000
|
|
108 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 16F-3 0.00000 0.00000 0.00000 0.00000 0.03463
|
|
110 17G 0 0.00000 0.00000 0.00000 0.00000 -0.09618
|
|
111 17G+1 0.05961 0.00000 -0.00514 0.00000 0.00000
|
|
112 17G-1 0.00000 -0.05961 0.00000 0.00514 0.00000
|
|
113 17G+2 0.00000 0.00968 0.00000 0.01965 0.00000
|
|
114 17G-2 -0.00968 0.00000 -0.01965 0.00000 0.00000
|
|
115 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 17G-3 0.00000 0.00000 0.00000 0.00000 0.08750
|
|
117 17G+4 0.00000 0.04697 0.00000 -0.03957 0.00000
|
|
118 17G-4 0.04697 0.00000 -0.03957 0.00000 0.00000
|
|
119 3 H 1S 0.00000 0.00659 0.00000 0.00652 0.01083
|
|
120 2S 0.00000 -0.11243 0.00000 -0.03370 0.05853
|
|
121 3S 0.00000 1.03524 0.00000 0.79448 -0.39904
|
|
122 4S 0.00000 0.30645 0.00000 0.24774 -0.13765
|
|
123 5PX 0.01089 0.00000 0.00916 0.00000 0.00000
|
|
124 5PY 0.00000 -0.03600 0.00000 -0.01315 0.02090
|
|
125 5PZ 0.00000 -0.00757 0.00000 -0.00409 0.00369
|
|
126 6PX 0.01216 0.00000 0.00270 0.00000 0.00000
|
|
127 6PY 0.00000 -0.00591 0.00000 -0.00917 -0.02805
|
|
128 6PZ 0.00000 0.00201 0.00000 -0.02569 -0.01579
|
|
129 7PX 0.09953 0.00000 0.16375 0.00000 0.00000
|
|
130 7PY 0.00000 -0.42696 0.00000 -0.25908 0.18209
|
|
131 7PZ 0.00000 -0.13799 0.00000 0.11561 0.06484
|
|
132 8D 0 0.00000 -0.00682 0.00000 -0.00839 -0.00008
|
|
133 8D+1 0.00446 0.00000 0.01543 0.00000 0.00000
|
|
134 8D-1 0.00000 0.01080 0.00000 -0.00876 -0.00450
|
|
135 8D+2 0.00000 -0.01342 0.00000 -0.00680 0.00702
|
|
136 8D-2 0.00481 0.00000 -0.00570 0.00000 0.00000
|
|
137 9D 0 0.00000 -0.03584 0.00000 -0.03432 0.01138
|
|
138 9D+1 -0.00900 0.00000 0.00338 0.00000 0.00000
|
|
139 9D-1 0.00000 0.04671 0.00000 -0.02388 -0.00904
|
|
140 9D+2 0.00000 -0.07728 0.00000 -0.02524 0.02503
|
|
141 9D-2 -0.04168 0.00000 -0.05592 0.00000 0.00000
|
|
142 10F 0 0.00000 0.41060 0.00000 0.34957 0.28042
|
|
143 10F+1 -0.01199 0.00000 -0.32613 0.00000 0.00000
|
|
144 10F-1 0.00000 -0.16446 0.00000 -0.08411 -0.09029
|
|
145 10F+2 0.00000 -0.29456 0.00000 -0.25907 -0.28600
|
|
146 10F-2 -0.00989 0.00000 0.04153 0.00000 0.00000
|
|
147 10F+3 0.11676 0.00000 0.16010 0.00000 0.00000
|
|
148 10F-3 0.00000 0.19462 0.00000 0.08438 0.04330
|
|
149 4 H 1S 0.00570 -0.00329 0.00565 -0.00326 0.01083
|
|
150 2S -0.09737 0.05622 -0.02919 0.01685 0.05853
|
|
151 3S 0.89655 -0.51762 0.68804 -0.39724 -0.39904
|
|
152 4S 0.26539 -0.15322 0.21455 -0.12387 -0.13765
|
|
153 5PX 0.02972 -0.01087 0.01215 -0.00173 -0.01810
|
|
154 5PY 0.01087 -0.01717 0.00173 -0.01016 -0.01045
|
|
155 5PZ -0.00656 0.00379 -0.00354 0.00204 0.00369
|
|
156 6PX 0.00747 0.00271 0.00755 -0.00280 0.02429
|
|
157 6PY -0.00271 -0.01060 0.00280 -0.00431 0.01402
|
|
158 6PZ 0.00174 -0.00100 -0.02225 0.01285 -0.01579
|
|
159 7PX 0.34511 -0.14178 0.23524 -0.04128 -0.15770
|
|
160 7PY 0.14178 -0.18139 0.04128 -0.18758 -0.09105
|
|
161 7PZ -0.11951 0.06900 0.10012 -0.05780 0.06484
|
|
162 8D 0 -0.00591 0.00341 -0.00727 0.00420 -0.00008
|
|
163 8D+1 -0.00698 0.00661 0.01043 0.00289 0.00390
|
|
164 8D-1 -0.00661 -0.00065 -0.00289 -0.01376 0.00225
|
|
165 8D+2 0.00373 -0.00696 0.00541 0.00258 -0.00351
|
|
166 8D-2 0.01127 -0.00373 0.00367 -0.00541 -0.00608
|
|
167 9D 0 -0.03104 0.01792 -0.02972 0.01716 0.01138
|
|
168 9D+1 -0.03728 0.01633 0.01875 -0.00888 0.00783
|
|
169 9D-1 -0.01633 0.01843 0.00888 -0.00851 0.00452
|
|
170 9D+2 0.05151 0.01194 0.03514 0.03563 -0.01252
|
|
171 9D-2 0.04754 -0.05151 0.00495 -0.03514 -0.02168
|
|
172 10F 0 0.35559 -0.20530 0.30274 -0.17478 0.28042
|
|
173 10F+1 0.12035 -0.07641 -0.01845 -0.17764 0.07820
|
|
174 10F-1 0.07641 -0.03213 0.17764 0.22357 0.04515
|
|
175 10F+2 0.13183 -0.06622 0.09420 -0.09592 0.14300
|
|
176 10F-2 0.21845 -0.13183 0.20468 -0.09420 0.24769
|
|
177 10F+3 -0.05838 -0.10111 -0.08005 -0.13865 0.00000
|
|
178 10F-3 0.16855 -0.09731 0.07307 -0.04219 0.04330
|
|
179 5 H 1S -0.00570 -0.00329 -0.00565 -0.00326 0.01083
|
|
180 2S 0.09737 0.05622 0.02919 0.01685 0.05853
|
|
181 3S -0.89655 -0.51762 -0.68804 -0.39724 -0.39904
|
|
182 4S -0.26539 -0.15322 -0.21455 -0.12387 -0.13765
|
|
183 5PX 0.02972 0.01087 0.01215 0.00173 0.01810
|
|
184 5PY -0.01087 -0.01717 -0.00173 -0.01016 -0.01045
|
|
185 5PZ 0.00656 0.00379 0.00354 0.00204 0.00369
|
|
186 6PX 0.00747 -0.00271 0.00755 0.00280 -0.02429
|
|
187 6PY 0.00271 -0.01060 -0.00280 -0.00431 0.01402
|
|
188 6PZ -0.00174 -0.00100 0.02225 0.01285 -0.01579
|
|
189 7PX 0.34511 0.14178 0.23524 0.04128 0.15770
|
|
190 7PY -0.14178 -0.18139 -0.04128 -0.18758 -0.09105
|
|
191 7PZ 0.11951 0.06900 -0.10012 -0.05780 0.06484
|
|
192 8D 0 0.00591 0.00341 0.00727 0.00420 -0.00008
|
|
193 8D+1 -0.00698 -0.00661 0.01043 -0.00289 -0.00390
|
|
194 8D-1 0.00661 -0.00065 0.00289 -0.01376 0.00225
|
|
195 8D+2 -0.00373 -0.00696 -0.00541 0.00258 -0.00351
|
|
196 8D-2 0.01127 0.00373 0.00367 0.00541 0.00608
|
|
197 9D 0 0.03104 0.01792 0.02972 0.01716 0.01138
|
|
198 9D+1 -0.03728 -0.01633 0.01875 0.00888 -0.00783
|
|
199 9D-1 0.01633 0.01843 -0.00888 -0.00851 0.00452
|
|
200 9D+2 -0.05151 0.01194 -0.03514 0.03563 -0.01252
|
|
201 9D-2 0.04754 0.05151 0.00495 0.03514 0.02168
|
|
202 10F 0 -0.35559 -0.20530 -0.30274 -0.17478 0.28042
|
|
203 10F+1 0.12035 0.07641 -0.01845 0.17764 -0.07820
|
|
204 10F-1 -0.07641 -0.03213 -0.17764 0.22357 0.04515
|
|
205 10F+2 -0.13183 -0.06622 -0.09420 -0.09592 0.14300
|
|
206 10F-2 0.21845 0.13183 0.20468 0.09420 -0.24769
|
|
207 10F+3 -0.05838 0.10111 -0.08005 0.13865 0.00000
|
|
208 10F-3 -0.16855 -0.09731 -0.07307 -0.04219 0.04330
|
|
209 6 H 1S 0.00000 0.00659 0.00000 -0.00652 0.01083
|
|
210 2S 0.00000 -0.11243 0.00000 0.03370 0.05853
|
|
211 3S 0.00000 1.03524 0.00000 -0.79448 -0.39904
|
|
212 4S 0.00000 0.30645 0.00000 -0.24774 -0.13765
|
|
213 5PX -0.01089 0.00000 0.00916 0.00000 0.00000
|
|
214 5PY 0.00000 0.03600 0.00000 -0.01315 -0.02090
|
|
215 5PZ 0.00000 0.00757 0.00000 -0.00409 -0.00369
|
|
216 6PX -0.01216 0.00000 0.00270 0.00000 0.00000
|
|
217 6PY 0.00000 0.00591 0.00000 -0.00917 0.02805
|
|
218 6PZ 0.00000 -0.00201 0.00000 -0.02569 0.01579
|
|
219 7PX -0.09953 0.00000 0.16375 0.00000 0.00000
|
|
220 7PY 0.00000 0.42696 0.00000 -0.25908 -0.18209
|
|
221 7PZ 0.00000 0.13799 0.00000 0.11561 -0.06484
|
|
222 8D 0 0.00000 -0.00682 0.00000 0.00839 -0.00008
|
|
223 8D+1 0.00446 0.00000 -0.01543 0.00000 0.00000
|
|
224 8D-1 0.00000 0.01080 0.00000 0.00876 -0.00450
|
|
225 8D+2 0.00000 -0.01342 0.00000 0.00680 0.00702
|
|
226 8D-2 0.00481 0.00000 0.00570 0.00000 0.00000
|
|
227 9D 0 0.00000 -0.03584 0.00000 0.03432 0.01138
|
|
228 9D+1 -0.00900 0.00000 -0.00338 0.00000 0.00000
|
|
229 9D-1 0.00000 0.04671 0.00000 0.02388 -0.00904
|
|
230 9D+2 0.00000 -0.07728 0.00000 0.02524 0.02503
|
|
231 9D-2 -0.04168 0.00000 0.05592 0.00000 0.00000
|
|
232 10F 0 0.00000 -0.41060 0.00000 0.34957 -0.28042
|
|
233 10F+1 0.01199 0.00000 -0.32613 0.00000 0.00000
|
|
234 10F-1 0.00000 0.16446 0.00000 -0.08411 0.09029
|
|
235 10F+2 0.00000 0.29456 0.00000 -0.25907 0.28600
|
|
236 10F-2 0.00989 0.00000 0.04153 0.00000 0.00000
|
|
237 10F+3 -0.11676 0.00000 0.16010 0.00000 0.00000
|
|
238 10F-3 0.00000 -0.19462 0.00000 0.08438 -0.04330
|
|
239 7 H 1S -0.00570 -0.00329 0.00565 0.00326 0.01083
|
|
240 2S 0.09737 0.05622 -0.02919 -0.01685 0.05853
|
|
241 3S -0.89655 -0.51762 0.68804 0.39724 -0.39904
|
|
242 4S -0.26539 -0.15322 0.21455 0.12387 -0.13765
|
|
243 5PX -0.02972 -0.01087 0.01215 0.00173 -0.01810
|
|
244 5PY 0.01087 0.01717 -0.00173 -0.01016 0.01045
|
|
245 5PZ -0.00656 -0.00379 0.00354 0.00204 -0.00369
|
|
246 6PX -0.00747 0.00271 0.00755 0.00280 0.02429
|
|
247 6PY -0.00271 0.01060 -0.00280 -0.00431 -0.01402
|
|
248 6PZ 0.00174 0.00100 0.02225 0.01285 0.01579
|
|
249 7PX -0.34511 -0.14178 0.23524 0.04128 -0.15770
|
|
250 7PY 0.14178 0.18139 -0.04128 -0.18758 0.09105
|
|
251 7PZ -0.11951 -0.06900 -0.10012 -0.05780 -0.06484
|
|
252 8D 0 0.00591 0.00341 -0.00727 -0.00420 -0.00008
|
|
253 8D+1 -0.00698 -0.00661 -0.01043 0.00289 -0.00390
|
|
254 8D-1 0.00661 -0.00065 -0.00289 0.01376 0.00225
|
|
255 8D+2 -0.00373 -0.00696 0.00541 -0.00258 -0.00351
|
|
256 8D-2 0.01127 0.00373 -0.00367 -0.00541 0.00608
|
|
257 9D 0 0.03104 0.01792 -0.02972 -0.01716 0.01138
|
|
258 9D+1 -0.03728 -0.01633 -0.01875 -0.00888 -0.00783
|
|
259 9D-1 0.01633 0.01843 0.00888 0.00851 0.00452
|
|
260 9D+2 -0.05151 0.01194 0.03514 -0.03563 -0.01252
|
|
261 9D-2 0.04754 0.05151 -0.00495 -0.03514 0.02168
|
|
262 10F 0 0.35559 0.20530 -0.30274 -0.17478 -0.28042
|
|
263 10F+1 -0.12035 -0.07641 -0.01845 0.17764 0.07820
|
|
264 10F-1 0.07641 0.03213 -0.17764 0.22357 -0.04515
|
|
265 10F+2 0.13183 0.06622 -0.09420 -0.09592 -0.14300
|
|
266 10F-2 -0.21845 -0.13183 0.20468 0.09420 0.24769
|
|
267 10F+3 0.05838 -0.10111 -0.08005 0.13865 0.00000
|
|
268 10F-3 0.16855 0.09731 -0.07307 -0.04219 -0.04330
|
|
269 8 H 1S 0.00570 -0.00329 -0.00565 0.00326 0.01083
|
|
270 2S -0.09737 0.05622 0.02919 -0.01685 0.05853
|
|
271 3S 0.89655 -0.51762 -0.68804 0.39724 -0.39904
|
|
272 4S 0.26539 -0.15322 -0.21455 0.12387 -0.13765
|
|
273 5PX -0.02972 0.01087 0.01215 -0.00173 0.01810
|
|
274 5PY -0.01087 0.01717 0.00173 -0.01016 0.01045
|
|
275 5PZ 0.00656 -0.00379 -0.00354 0.00204 -0.00369
|
|
276 6PX -0.00747 -0.00271 0.00755 -0.00280 -0.02429
|
|
277 6PY 0.00271 0.01060 0.00280 -0.00431 -0.01402
|
|
278 6PZ -0.00174 0.00100 -0.02225 0.01285 0.01579
|
|
279 7PX -0.34511 0.14178 0.23524 -0.04128 0.15770
|
|
280 7PY -0.14178 0.18139 0.04128 -0.18758 0.09105
|
|
281 7PZ 0.11951 -0.06900 0.10012 -0.05780 -0.06484
|
|
282 8D 0 -0.00591 0.00341 0.00727 -0.00420 -0.00008
|
|
283 8D+1 -0.00698 0.00661 -0.01043 -0.00289 0.00390
|
|
284 8D-1 -0.00661 -0.00065 0.00289 0.01376 0.00225
|
|
285 8D+2 0.00373 -0.00696 -0.00541 -0.00258 -0.00351
|
|
286 8D-2 0.01127 -0.00373 -0.00367 0.00541 -0.00608
|
|
287 9D 0 -0.03104 0.01792 0.02972 -0.01716 0.01138
|
|
288 9D+1 -0.03728 0.01633 -0.01875 0.00888 0.00783
|
|
289 9D-1 -0.01633 0.01843 -0.00888 0.00851 0.00452
|
|
290 9D+2 0.05151 0.01194 -0.03514 -0.03563 -0.01252
|
|
291 9D-2 0.04754 -0.05151 -0.00495 0.03514 -0.02168
|
|
292 10F 0 -0.35559 0.20530 0.30274 -0.17478 -0.28042
|
|
293 10F+1 -0.12035 0.07641 -0.01845 -0.17764 -0.07820
|
|
294 10F-1 -0.07641 0.03213 0.17764 0.22357 -0.04515
|
|
295 10F+2 -0.13183 0.06622 0.09420 -0.09592 -0.14300
|
|
296 10F-2 -0.21845 0.13183 0.20468 -0.09420 -0.24769
|
|
297 10F+3 0.05838 0.10111 -0.08005 -0.13865 0.00000
|
|
298 10F-3 -0.16855 0.09731 0.07307 -0.04219 -0.04330
|
|
206 207 208 209 210
|
|
(A2U)--V (A2U)--V (A1U)--V (A1G)--V (EG)--V
|
|
Eigenvalues -- 6.22791 6.26954 6.31677 6.34918 6.37303
|
|
1 1 Si 1S -0.00337 -0.00117 0.00000 -0.00602 0.00000
|
|
2 2S -0.07963 -0.14218 0.00000 -0.01312 0.00000
|
|
3 3S -0.06799 -0.06352 0.00000 -0.08774 0.00000
|
|
4 4S -0.12468 -1.30610 0.00000 -0.53690 0.00000
|
|
5 5S 0.46612 4.97395 0.00000 0.90374 0.00000
|
|
6 6S 0.24496 0.63634 0.00000 -0.17521 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 -0.37572
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ -0.26977 -0.49215 0.00000 -0.05071 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 -0.39939
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ -0.33684 -0.60059 0.00000 -0.06695 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 1.06440
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.43524 0.94129 0.00000 -0.02923 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 1.51573
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ -0.04156 0.62925 0.00000 0.09898 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.07573
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ -0.07948 -0.16582 0.00000 0.16110 0.00000
|
|
22 12D 0 -0.02910 0.01676 0.00000 -0.32378 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.06896
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 -0.22499
|
|
27 13D 0 -0.38934 -0.81096 0.00000 0.13017 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.54786
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 -0.76482
|
|
32 14D 0 0.09260 -0.00589 0.00000 0.06698 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.07166
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 -0.12596
|
|
37 15F 0 0.08638 -0.32720 0.00000 0.04147 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 -0.08162
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 -0.03676
|
|
42 15F+3 0.00000 0.00000 -0.19928 0.00000 0.00000
|
|
43 15F-3 -0.12569 -0.37062 0.00000 -0.18518 0.00000
|
|
44 16F 0 -0.05484 -0.18552 0.00000 0.05450 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.01860
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 -0.13588
|
|
49 16F+3 0.00000 0.00000 0.04128 0.00000 0.00000
|
|
50 16F-3 -0.06206 -0.28338 0.00000 -0.07323 0.00000
|
|
51 17G 0 0.11592 0.00144 0.00000 -0.05013 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.04142
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.15201
|
|
56 17G+3 0.00000 0.00000 -0.27856 0.00000 0.00000
|
|
57 17G-3 -0.10642 -0.10174 0.00000 -0.09971 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 -0.09059
|
|
60 2 Si 1S 0.00337 0.00117 0.00000 -0.00602 0.00000
|
|
61 2S 0.07963 0.14218 0.00000 -0.01312 0.00000
|
|
62 3S 0.06799 0.06352 0.00000 -0.08774 0.00000
|
|
63 4S 0.12468 1.30610 0.00000 -0.53690 0.00000
|
|
64 5S -0.46612 -4.97395 0.00000 0.90374 0.00000
|
|
65 6S -0.24496 -0.63634 0.00000 -0.17521 0.00000
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66 7PX 0.00000 0.00000 0.00000 0.00000 0.37572
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67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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68 7PZ -0.26977 -0.49215 0.00000 0.05071 0.00000
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69 8PX 0.00000 0.00000 0.00000 0.00000 0.39939
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70 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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71 8PZ -0.33684 -0.60059 0.00000 0.06695 0.00000
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72 9PX 0.00000 0.00000 0.00000 0.00000 -1.06440
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73 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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74 9PZ 0.43524 0.94129 0.00000 0.02923 0.00000
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75 10PX 0.00000 0.00000 0.00000 0.00000 -1.51573
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76 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
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77 10PZ -0.04156 0.62925 0.00000 -0.09898 0.00000
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78 11PX 0.00000 0.00000 0.00000 0.00000 -0.07573
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79 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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80 11PZ -0.07948 -0.16582 0.00000 -0.16110 0.00000
|
|
81 12D 0 0.02910 -0.01676 0.00000 -0.32378 0.00000
|
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82 12D+1 0.00000 0.00000 0.00000 0.00000 0.06896
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|
83 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
85 12D-2 0.00000 0.00000 0.00000 0.00000 -0.22499
|
|
86 13D 0 0.38934 0.81096 0.00000 0.13017 0.00000
|
|
87 13D+1 0.00000 0.00000 0.00000 0.00000 0.54786
|
|
88 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 13D-2 0.00000 0.00000 0.00000 0.00000 -0.76482
|
|
91 14D 0 -0.09260 0.00589 0.00000 0.06698 0.00000
|
|
92 14D+1 0.00000 0.00000 0.00000 0.00000 0.07166
|
|
93 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 14D-2 0.00000 0.00000 0.00000 0.00000 -0.12596
|
|
96 15F 0 0.08638 -0.32720 0.00000 -0.04147 0.00000
|
|
97 15F+1 0.00000 0.00000 0.00000 0.00000 0.08162
|
|
98 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 15F-2 0.00000 0.00000 0.00000 0.00000 0.03676
|
|
101 15F+3 0.00000 0.00000 -0.19928 0.00000 0.00000
|
|
102 15F-3 -0.12569 -0.37062 0.00000 0.18518 0.00000
|
|
103 16F 0 -0.05484 -0.18552 0.00000 -0.05450 0.00000
|
|
104 16F+1 0.00000 0.00000 0.00000 0.00000 -0.01860
|
|
105 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 16F-2 0.00000 0.00000 0.00000 0.00000 0.13588
|
|
108 16F+3 0.00000 0.00000 0.04128 0.00000 0.00000
|
|
109 16F-3 -0.06206 -0.28338 0.00000 0.07323 0.00000
|
|
110 17G 0 -0.11592 -0.00144 0.00000 -0.05013 0.00000
|
|
111 17G+1 0.00000 0.00000 0.00000 0.00000 0.04142
|
|
112 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 17G-2 0.00000 0.00000 0.00000 0.00000 0.15201
|
|
115 17G+3 0.00000 0.00000 0.27856 0.00000 0.00000
|
|
116 17G-3 0.10642 0.10174 0.00000 -0.09971 0.00000
|
|
117 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 17G-4 0.00000 0.00000 0.00000 0.00000 -0.09059
|
|
119 3 H 1S -0.02657 -0.01458 0.00000 -0.02548 0.00000
|
|
120 2S -0.00890 0.13822 0.00000 -0.03848 0.00000
|
|
121 3S -0.27861 -1.88645 0.00000 -0.14961 0.00000
|
|
122 4S 0.00659 -0.10819 0.00000 0.02641 0.00000
|
|
123 5PX 0.00000 0.00000 -0.00182 0.00000 0.00778
|
|
124 5PY -0.01402 0.02124 0.00000 -0.02220 0.00000
|
|
125 5PZ 0.00479 0.02522 0.00000 -0.01121 0.00000
|
|
126 6PX 0.00000 0.00000 -0.04570 0.00000 -0.00630
|
|
127 6PY 0.07128 0.10150 0.00000 0.06298 0.00000
|
|
128 6PZ 0.02682 0.02658 0.00000 0.01847 0.00000
|
|
129 7PX 0.00000 0.00000 -0.12381 0.00000 -0.03446
|
|
130 7PY 0.05037 0.81482 0.00000 -0.05363 0.00000
|
|
131 7PZ 0.12813 0.34321 0.00000 -0.02161 0.00000
|
|
132 8D 0 -0.00578 0.00523 0.00000 -0.02123 0.00000
|
|
133 8D+1 0.00000 0.00000 -0.01716 0.00000 -0.04573
|
|
134 8D-1 -0.00509 -0.04352 0.00000 0.03661 0.00000
|
|
135 8D+2 -0.00423 -0.01349 0.00000 0.01011 0.00000
|
|
136 8D-2 0.00000 0.00000 -0.00518 0.00000 -0.00497
|
|
137 9D 0 -0.01616 0.06555 0.00000 -0.02038 0.00000
|
|
138 9D+1 0.00000 0.00000 -0.01000 0.00000 -0.05226
|
|
139 9D-1 -0.04791 -0.14623 0.00000 0.05145 0.00000
|
|
140 9D+2 0.01810 0.13290 0.00000 0.01237 0.00000
|
|
141 9D-2 0.00000 0.00000 0.07487 0.00000 0.01608
|
|
142 10F 0 -0.31721 -0.20271 0.00000 0.26156 0.00000
|
|
143 10F+1 0.00000 0.00000 0.31419 0.00000 0.01951
|
|
144 10F-1 0.08174 0.00095 0.00000 0.12307 0.00000
|
|
145 10F+2 0.23512 -0.26445 0.00000 0.17604 0.00000
|
|
146 10F-2 0.00000 0.00000 0.26375 0.00000 0.46132
|
|
147 10F+3 0.00000 0.00000 0.10868 0.00000 0.08670
|
|
148 10F-3 -0.05404 0.20814 0.00000 -0.24599 0.00000
|
|
149 4 H 1S -0.02657 -0.01458 0.00000 -0.02548 0.00991
|
|
150 2S -0.00890 0.13822 0.00000 -0.03848 -0.19518
|
|
151 3S -0.27861 -1.88645 0.00000 -0.14961 1.70081
|
|
152 4S 0.00659 -0.10819 0.00000 0.02641 0.24251
|
|
153 5PX 0.01214 -0.01840 0.00091 0.01923 0.05811
|
|
154 5PY 0.00701 -0.01062 -0.00158 0.01110 0.02906
|
|
155 5PZ 0.00479 0.02522 0.00000 -0.01121 -0.01761
|
|
156 6PX -0.06173 -0.08791 0.02285 -0.05455 0.03315
|
|
157 6PY -0.03564 -0.05075 -0.03957 -0.03149 0.02278
|
|
158 6PZ 0.02682 0.02658 0.00000 0.01847 -0.03990
|
|
159 7PX -0.04362 -0.70566 0.06191 0.04644 0.71578
|
|
160 7PY -0.02518 -0.40741 -0.10722 0.02681 0.43315
|
|
161 7PZ 0.12813 0.34321 0.00000 -0.02161 -0.40173
|
|
162 8D 0 -0.00578 0.00523 0.00000 -0.02123 -0.00680
|
|
163 8D+1 0.00441 0.03769 0.00858 -0.03170 -0.01847
|
|
164 8D-1 0.00254 0.02176 -0.01486 -0.01830 0.01574
|
|
165 8D+2 0.00211 0.00674 -0.00448 -0.00506 0.02534
|
|
166 8D-2 0.00366 0.01168 0.00259 -0.00876 0.03892
|
|
167 9D 0 -0.01616 0.06555 0.00000 -0.02038 -0.04578
|
|
168 9D+1 0.04149 0.12664 0.00500 -0.04455 -0.15573
|
|
169 9D-1 0.02395 0.07312 -0.00866 -0.02572 -0.05974
|
|
170 9D+2 -0.00905 -0.06645 0.06484 -0.00618 0.09649
|
|
171 9D-2 -0.01568 -0.11509 -0.03743 -0.01071 0.18320
|
|
172 10F 0 -0.31721 -0.20271 0.00000 0.26156 -0.08951
|
|
173 10F+1 -0.07079 -0.00082 -0.15709 -0.10658 0.01746
|
|
174 10F-1 -0.04087 -0.00048 0.27210 -0.06153 -0.00118
|
|
175 10F+2 -0.11756 0.13223 0.22841 -0.08802 -0.24245
|
|
176 10F-2 -0.20362 0.22902 -0.13187 -0.15246 0.04138
|
|
177 10F+3 0.00000 0.00000 0.10868 0.00000 -0.04335
|
|
178 10F-3 -0.05404 0.20814 0.00000 -0.24599 0.27011
|
|
179 5 H 1S -0.02657 -0.01458 0.00000 -0.02548 -0.00991
|
|
180 2S -0.00890 0.13822 0.00000 -0.03848 0.19518
|
|
181 3S -0.27861 -1.88645 0.00000 -0.14961 -1.70081
|
|
182 4S 0.00659 -0.10819 0.00000 0.02641 -0.24251
|
|
183 5PX -0.01214 0.01840 0.00091 -0.01923 0.05811
|
|
184 5PY 0.00701 -0.01062 0.00158 0.01110 -0.02906
|
|
185 5PZ 0.00479 0.02522 0.00000 -0.01121 0.01761
|
|
186 6PX 0.06173 0.08791 0.02285 0.05455 0.03315
|
|
187 6PY -0.03564 -0.05075 0.03957 -0.03149 -0.02278
|
|
188 6PZ 0.02682 0.02658 0.00000 0.01847 0.03990
|
|
189 7PX 0.04362 0.70566 0.06191 -0.04644 0.71578
|
|
190 7PY -0.02518 -0.40741 0.10722 0.02681 -0.43315
|
|
191 7PZ 0.12813 0.34321 0.00000 -0.02161 0.40173
|
|
192 8D 0 -0.00578 0.00523 0.00000 -0.02123 0.00680
|
|
193 8D+1 -0.00441 -0.03769 0.00858 0.03170 -0.01847
|
|
194 8D-1 0.00254 0.02176 0.01486 -0.01830 -0.01574
|
|
195 8D+2 0.00211 0.00674 0.00448 -0.00506 -0.02534
|
|
196 8D-2 -0.00366 -0.01168 0.00259 0.00876 0.03892
|
|
197 9D 0 -0.01616 0.06555 0.00000 -0.02038 0.04578
|
|
198 9D+1 -0.04149 -0.12664 0.00500 0.04455 -0.15573
|
|
199 9D-1 0.02395 0.07312 0.00866 -0.02572 0.05974
|
|
200 9D+2 -0.00905 -0.06645 -0.06484 -0.00618 -0.09649
|
|
201 9D-2 0.01568 0.11509 -0.03743 0.01071 0.18320
|
|
202 10F 0 -0.31721 -0.20271 0.00000 0.26156 0.08951
|
|
203 10F+1 0.07079 0.00082 -0.15709 0.10658 0.01746
|
|
204 10F-1 -0.04087 -0.00048 -0.27210 -0.06153 0.00118
|
|
205 10F+2 -0.11756 0.13223 -0.22841 -0.08802 0.24245
|
|
206 10F-2 0.20362 -0.22902 -0.13187 0.15246 0.04138
|
|
207 10F+3 0.00000 0.00000 0.10868 0.00000 -0.04335
|
|
208 10F-3 -0.05404 0.20814 0.00000 -0.24599 -0.27011
|
|
209 6 H 1S 0.02657 0.01458 0.00000 -0.02548 0.00000
|
|
210 2S 0.00890 -0.13822 0.00000 -0.03848 0.00000
|
|
211 3S 0.27861 1.88645 0.00000 -0.14961 0.00000
|
|
212 4S -0.00659 0.10819 0.00000 0.02641 0.00000
|
|
213 5PX 0.00000 0.00000 -0.00182 0.00000 -0.00778
|
|
214 5PY -0.01402 0.02124 0.00000 0.02220 0.00000
|
|
215 5PZ 0.00479 0.02522 0.00000 0.01121 0.00000
|
|
216 6PX 0.00000 0.00000 -0.04570 0.00000 0.00630
|
|
217 6PY 0.07128 0.10150 0.00000 -0.06298 0.00000
|
|
218 6PZ 0.02682 0.02658 0.00000 -0.01847 0.00000
|
|
219 7PX 0.00000 0.00000 -0.12381 0.00000 0.03446
|
|
220 7PY 0.05037 0.81482 0.00000 0.05363 0.00000
|
|
221 7PZ 0.12813 0.34321 0.00000 0.02161 0.00000
|
|
222 8D 0 0.00578 -0.00523 0.00000 -0.02123 0.00000
|
|
223 8D+1 0.00000 0.00000 0.01716 0.00000 -0.04573
|
|
224 8D-1 0.00509 0.04352 0.00000 0.03661 0.00000
|
|
225 8D+2 0.00423 0.01349 0.00000 0.01011 0.00000
|
|
226 8D-2 0.00000 0.00000 0.00518 0.00000 -0.00497
|
|
227 9D 0 0.01616 -0.06555 0.00000 -0.02038 0.00000
|
|
228 9D+1 0.00000 0.00000 0.01000 0.00000 -0.05226
|
|
229 9D-1 0.04791 0.14623 0.00000 0.05145 0.00000
|
|
230 9D+2 -0.01810 -0.13290 0.00000 0.01237 0.00000
|
|
231 9D-2 0.00000 0.00000 -0.07487 0.00000 0.01608
|
|
232 10F 0 -0.31721 -0.20271 0.00000 -0.26156 0.00000
|
|
233 10F+1 0.00000 0.00000 0.31419 0.00000 -0.01951
|
|
234 10F-1 0.08174 0.00095 0.00000 -0.12307 0.00000
|
|
235 10F+2 0.23512 -0.26445 0.00000 -0.17604 0.00000
|
|
236 10F-2 0.00000 0.00000 0.26375 0.00000 -0.46132
|
|
237 10F+3 0.00000 0.00000 0.10868 0.00000 -0.08670
|
|
238 10F-3 -0.05404 0.20814 0.00000 0.24599 0.00000
|
|
239 7 H 1S 0.02657 0.01458 0.00000 -0.02548 -0.00991
|
|
240 2S 0.00890 -0.13822 0.00000 -0.03848 0.19518
|
|
241 3S 0.27861 1.88645 0.00000 -0.14961 -1.70081
|
|
242 4S -0.00659 0.10819 0.00000 0.02641 -0.24251
|
|
243 5PX -0.01214 0.01840 0.00091 0.01923 -0.05811
|
|
244 5PY 0.00701 -0.01062 0.00158 -0.01110 0.02906
|
|
245 5PZ 0.00479 0.02522 0.00000 0.01121 -0.01761
|
|
246 6PX 0.06173 0.08791 0.02285 -0.05455 -0.03315
|
|
247 6PY -0.03564 -0.05075 0.03957 0.03149 0.02278
|
|
248 6PZ 0.02682 0.02658 0.00000 -0.01847 -0.03990
|
|
249 7PX 0.04362 0.70566 0.06191 0.04644 -0.71578
|
|
250 7PY -0.02518 -0.40741 0.10722 -0.02681 0.43315
|
|
251 7PZ 0.12813 0.34321 0.00000 0.02161 -0.40173
|
|
252 8D 0 0.00578 -0.00523 0.00000 -0.02123 0.00680
|
|
253 8D+1 0.00441 0.03769 -0.00858 0.03170 -0.01847
|
|
254 8D-1 -0.00254 -0.02176 -0.01486 -0.01830 -0.01574
|
|
255 8D+2 -0.00211 -0.00674 -0.00448 -0.00506 -0.02534
|
|
256 8D-2 0.00366 0.01168 -0.00259 0.00876 0.03892
|
|
257 9D 0 0.01616 -0.06555 0.00000 -0.02038 0.04578
|
|
258 9D+1 0.04149 0.12664 -0.00500 0.04455 -0.15573
|
|
259 9D-1 -0.02395 -0.07312 -0.00866 -0.02572 0.05974
|
|
260 9D+2 0.00905 0.06645 0.06484 -0.00618 -0.09649
|
|
261 9D-2 -0.01568 -0.11509 0.03743 0.01071 0.18320
|
|
262 10F 0 -0.31721 -0.20271 0.00000 -0.26156 -0.08951
|
|
263 10F+1 0.07079 0.00082 -0.15709 -0.10658 -0.01746
|
|
264 10F-1 -0.04087 -0.00048 -0.27210 0.06153 -0.00118
|
|
265 10F+2 -0.11756 0.13223 -0.22841 0.08802 -0.24245
|
|
266 10F-2 0.20362 -0.22902 -0.13187 -0.15246 -0.04138
|
|
267 10F+3 0.00000 0.00000 0.10868 0.00000 0.04335
|
|
268 10F-3 -0.05404 0.20814 0.00000 0.24599 0.27011
|
|
269 8 H 1S 0.02657 0.01458 0.00000 -0.02548 0.00991
|
|
270 2S 0.00890 -0.13822 0.00000 -0.03848 -0.19518
|
|
271 3S 0.27861 1.88645 0.00000 -0.14961 1.70081
|
|
272 4S -0.00659 0.10819 0.00000 0.02641 0.24251
|
|
273 5PX 0.01214 -0.01840 0.00091 -0.01923 -0.05811
|
|
274 5PY 0.00701 -0.01062 -0.00158 -0.01110 -0.02906
|
|
275 5PZ 0.00479 0.02522 0.00000 0.01121 0.01761
|
|
276 6PX -0.06173 -0.08791 0.02285 0.05455 -0.03315
|
|
277 6PY -0.03564 -0.05075 -0.03957 0.03149 -0.02278
|
|
278 6PZ 0.02682 0.02658 0.00000 -0.01847 0.03990
|
|
279 7PX -0.04362 -0.70566 0.06191 -0.04644 -0.71578
|
|
280 7PY -0.02518 -0.40741 -0.10722 -0.02681 -0.43315
|
|
281 7PZ 0.12813 0.34321 0.00000 0.02161 0.40173
|
|
282 8D 0 0.00578 -0.00523 0.00000 -0.02123 -0.00680
|
|
283 8D+1 -0.00441 -0.03769 -0.00858 -0.03170 -0.01847
|
|
284 8D-1 -0.00254 -0.02176 0.01486 -0.01830 0.01574
|
|
285 8D+2 -0.00211 -0.00674 0.00448 -0.00506 0.02534
|
|
286 8D-2 -0.00366 -0.01168 -0.00259 -0.00876 0.03892
|
|
287 9D 0 0.01616 -0.06555 0.00000 -0.02038 -0.04578
|
|
288 9D+1 -0.04149 -0.12664 -0.00500 -0.04455 -0.15573
|
|
289 9D-1 -0.02395 -0.07312 0.00866 -0.02572 -0.05974
|
|
290 9D+2 0.00905 0.06645 -0.06484 -0.00618 0.09649
|
|
291 9D-2 0.01568 0.11509 0.03743 -0.01071 0.18320
|
|
292 10F 0 -0.31721 -0.20271 0.00000 -0.26156 0.08951
|
|
293 10F+1 -0.07079 -0.00082 -0.15709 0.10658 -0.01746
|
|
294 10F-1 -0.04087 -0.00048 0.27210 0.06153 0.00118
|
|
295 10F+2 -0.11756 0.13223 0.22841 0.08802 0.24245
|
|
296 10F-2 -0.20362 0.22902 -0.13187 0.15246 -0.04138
|
|
297 10F+3 0.00000 0.00000 0.10868 0.00000 0.04335
|
|
298 10F-3 -0.05404 0.20814 0.00000 0.24599 -0.27011
|
|
211 212 213 214 215
|
|
(EG)--V (A2G)--V (EU)--V (EU)--V (EU)--V
|
|
Eigenvalues -- 6.37303 6.39165 6.40547 6.40547 6.48979
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 -0.22645 -0.17039
|
|
8 7PY 0.37572 0.00000 0.22645 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 -0.24161 -0.15016
|
|
11 8PY 0.39939 0.00000 0.24161 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.66166 0.59366
|
|
14 9PY -1.06440 0.00000 -0.66166 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.80197 0.69503
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276 6PX 0.02278 0.02674 -0.00704 -0.00958 -0.00135
|
|
277 6PY 0.00685 -0.04632 0.01771 0.00704 -0.02306
|
|
278 6PZ -0.02304 0.00000 0.01438 -0.02490 -0.02927
|
|
279 7PX 0.43315 0.05559 -0.22365 0.39572 0.31887
|
|
280 7PY 0.21562 -0.09628 -0.13747 0.22365 0.28722
|
|
281 7PZ -0.23194 0.00000 0.19173 -0.33209 -0.11287
|
|
282 8D 0 0.00392 0.00000 0.00422 -0.00731 0.05283
|
|
283 8D+1 -0.01574 -0.01350 0.01443 0.01933 -0.01076
|
|
284 8D-1 0.03665 0.02338 -0.03600 -0.01443 -0.00616
|
|
285 8D+2 -0.00966 0.01017 -0.00446 -0.02514 0.01633
|
|
286 8D-2 -0.02534 -0.00587 0.02514 -0.02457 -0.05435
|
|
287 9D 0 0.02643 0.00000 0.00859 -0.01489 0.08624
|
|
288 9D+1 0.05974 -0.01108 -0.04025 0.12529 0.03292
|
|
289 9D-1 0.08675 0.01920 -0.07882 0.04025 0.02310
|
|
290 9D+2 -0.07179 -0.06245 0.03492 -0.05966 -0.00226
|
|
291 9D-2 -0.09649 0.03605 0.05966 -0.10381 -0.12357
|
|
292 10F 0 -0.05168 0.00000 0.08473 -0.14676 0.03322
|
|
293 10F+1 -0.00118 -0.15607 -0.07808 0.08113 -0.23284
|
|
294 10F-1 0.01882 0.27033 0.00903 0.07808 -0.23357
|
|
295 10F+2 0.32134 0.24177 -0.31822 -0.22800 -0.00617
|
|
296 10F-2 -0.24245 -0.13959 0.22800 0.05495 -0.00972
|
|
297 10F+3 0.07508 0.07145 -0.03177 -0.01834 -0.20277
|
|
298 10F-3 0.15595 0.00000 -0.15253 0.26419 0.11926
|
|
216 217 218 219 220
|
|
(EU)--V (A2U)--V (EG)--V (EG)--V (A1G)--V
|
|
Eigenvalues -- 6.48979 6.52011 6.54290 6.54290 6.56495
|
|
1 1 Si 1S 0.00000 -0.00683 0.00000 0.00000 -0.00574
|
|
2 2S 0.00000 -0.08537 0.00000 0.00000 0.01094
|
|
3 3S 0.00000 -0.11211 0.00000 0.00000 -0.08356
|
|
4 4S 0.00000 -0.76907 0.00000 0.00000 -1.95947
|
|
5 5S 0.00000 2.36835 0.00000 0.00000 4.69833
|
|
6 6S 0.00000 -0.48553 0.00000 0.00000 0.55582
|
|
7 7PX 0.00000 0.00000 -0.04243 0.00000 0.00000
|
|
8 7PY 0.17039 0.00000 0.00000 0.04243 0.00000
|
|
9 7PZ 0.00000 -0.34125 0.00000 0.00000 -0.51548
|
|
10 8PX 0.00000 0.00000 -0.07665 0.00000 0.00000
|
|
11 8PY 0.15016 0.00000 0.00000 0.07665 0.00000
|
|
12 8PZ 0.00000 -0.45109 0.00000 0.00000 -0.64298
|
|
13 9PX 0.00000 0.00000 0.01493 0.00000 0.00000
|
|
14 9PY -0.59366 0.00000 0.00000 -0.01493 0.00000
|
|
15 9PZ 0.00000 0.40076 0.00000 0.00000 1.06799
|
|
16 10PX 0.00000 0.00000 0.58528 0.00000 0.00000
|
|
17 10PY -0.69503 0.00000 0.00000 -0.58528 0.00000
|
|
18 10PZ 0.00000 0.94449 0.00000 0.00000 0.71084
|
|
19 11PX 0.00000 0.00000 -0.12985 0.00000 0.00000
|
|
20 11PY -0.12418 0.00000 0.00000 0.12985 0.00000
|
|
21 11PZ 0.00000 0.06911 0.00000 0.00000 -0.20652
|
|
22 12D 0 0.00000 -0.28268 0.00000 0.00000 0.15005
|
|
23 12D+1 0.00000 0.00000 -0.03995 0.00000 0.00000
|
|
24 12D-1 -0.11143 0.00000 0.00000 0.03995 0.00000
|
|
25 12D+2 0.18935 0.00000 0.00000 0.09817 0.00000
|
|
26 12D-2 0.00000 0.00000 -0.09817 0.00000 0.00000
|
|
27 13D 0 0.00000 -0.79137 0.00000 0.00000 -0.98971
|
|
28 13D+1 0.00000 0.00000 0.12927 0.00000 0.00000
|
|
29 13D-1 -0.33850 0.00000 0.00000 -0.12927 0.00000
|
|
30 13D+2 0.09412 0.00000 0.00000 0.55667 0.00000
|
|
31 13D-2 0.00000 0.00000 -0.55667 0.00000 0.00000
|
|
32 14D 0 0.00000 0.07896 0.00000 0.00000 -0.04716
|
|
33 14D+1 0.00000 0.00000 -0.14882 0.00000 0.00000
|
|
34 14D-1 -0.15732 0.00000 0.00000 0.14882 0.00000
|
|
35 14D+2 -0.00822 0.00000 0.00000 0.04342 0.00000
|
|
36 14D-2 0.00000 0.00000 -0.04342 0.00000 0.00000
|
|
37 15F 0 0.00000 -0.04537 0.00000 0.00000 -0.65624
|
|
38 15F+1 0.00000 0.00000 0.01929 0.00000 0.00000
|
|
39 15F-1 0.07551 0.00000 0.00000 -0.01929 0.00000
|
|
40 15F+2 -0.00676 0.00000 0.00000 0.09858 0.00000
|
|
41 15F-2 0.00000 0.00000 -0.09858 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 -0.27022 0.00000 0.00000 -0.57047
|
|
44 16F 0 0.00000 0.17230 0.00000 0.00000 0.11207
|
|
45 16F+1 0.00000 0.00000 -0.14641 0.00000 0.00000
|
|
46 16F-1 -0.10109 0.00000 0.00000 0.14641 0.00000
|
|
47 16F+2 0.01367 0.00000 0.00000 0.17555 0.00000
|
|
48 16F-2 0.00000 0.00000 -0.17555 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 -0.34922 0.00000 0.00000 -0.37661
|
|
51 17G 0 0.00000 0.01586 0.00000 0.00000 0.30650
|
|
52 17G+1 0.00000 0.00000 0.09440 0.00000 0.00000
|
|
53 17G-1 0.08751 0.00000 0.00000 -0.09440 0.00000
|
|
54 17G+2 -0.04495 0.00000 0.00000 -0.00253 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00253 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 -0.05602 0.00000 0.00000 -0.01109
|
|
58 17G+4 -0.04658 0.00000 0.00000 0.06947 0.00000
|
|
59 17G-4 0.00000 0.00000 0.06947 0.00000 0.00000
|
|
60 2 Si 1S 0.00000 0.00683 0.00000 0.00000 -0.00574
|
|
61 2S 0.00000 0.08537 0.00000 0.00000 0.01094
|
|
62 3S 0.00000 0.11211 0.00000 0.00000 -0.08356
|
|
63 4S 0.00000 0.76907 0.00000 0.00000 -1.95947
|
|
64 5S 0.00000 -2.36835 0.00000 0.00000 4.69833
|
|
65 6S 0.00000 0.48553 0.00000 0.00000 0.55582
|
|
66 7PX 0.00000 0.00000 0.04243 0.00000 0.00000
|
|
67 7PY 0.17039 0.00000 0.00000 -0.04243 0.00000
|
|
68 7PZ 0.00000 -0.34125 0.00000 0.00000 0.51548
|
|
69 8PX 0.00000 0.00000 0.07665 0.00000 0.00000
|
|
70 8PY 0.15016 0.00000 0.00000 -0.07665 0.00000
|
|
71 8PZ 0.00000 -0.45109 0.00000 0.00000 0.64298
|
|
72 9PX 0.00000 0.00000 -0.01493 0.00000 0.00000
|
|
73 9PY -0.59366 0.00000 0.00000 0.01493 0.00000
|
|
74 9PZ 0.00000 0.40076 0.00000 0.00000 -1.06799
|
|
75 10PX 0.00000 0.00000 -0.58528 0.00000 0.00000
|
|
76 10PY -0.69503 0.00000 0.00000 0.58528 0.00000
|
|
77 10PZ 0.00000 0.94449 0.00000 0.00000 -0.71084
|
|
78 11PX 0.00000 0.00000 0.12985 0.00000 0.00000
|
|
79 11PY -0.12418 0.00000 0.00000 -0.12985 0.00000
|
|
80 11PZ 0.00000 0.06911 0.00000 0.00000 0.20652
|
|
81 12D 0 0.00000 0.28268 0.00000 0.00000 0.15005
|
|
82 12D+1 0.00000 0.00000 -0.03995 0.00000 0.00000
|
|
83 12D-1 0.11143 0.00000 0.00000 0.03995 0.00000
|
|
84 12D+2 -0.18935 0.00000 0.00000 0.09817 0.00000
|
|
85 12D-2 0.00000 0.00000 -0.09817 0.00000 0.00000
|
|
86 13D 0 0.00000 0.79137 0.00000 0.00000 -0.98971
|
|
87 13D+1 0.00000 0.00000 0.12927 0.00000 0.00000
|
|
88 13D-1 0.33850 0.00000 0.00000 -0.12927 0.00000
|
|
89 13D+2 -0.09412 0.00000 0.00000 0.55667 0.00000
|
|
90 13D-2 0.00000 0.00000 -0.55667 0.00000 0.00000
|
|
91 14D 0 0.00000 -0.07896 0.00000 0.00000 -0.04716
|
|
92 14D+1 0.00000 0.00000 -0.14882 0.00000 0.00000
|
|
93 14D-1 0.15732 0.00000 0.00000 0.14882 0.00000
|
|
94 14D+2 0.00822 0.00000 0.00000 0.04342 0.00000
|
|
95 14D-2 0.00000 0.00000 -0.04342 0.00000 0.00000
|
|
96 15F 0 0.00000 -0.04537 0.00000 0.00000 0.65624
|
|
97 15F+1 0.00000 0.00000 -0.01929 0.00000 0.00000
|
|
98 15F-1 0.07551 0.00000 0.00000 0.01929 0.00000
|
|
99 15F+2 -0.00676 0.00000 0.00000 -0.09858 0.00000
|
|
100 15F-2 0.00000 0.00000 0.09858 0.00000 0.00000
|
|
101 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 15F-3 0.00000 -0.27022 0.00000 0.00000 0.57047
|
|
103 16F 0 0.00000 0.17230 0.00000 0.00000 -0.11207
|
|
104 16F+1 0.00000 0.00000 0.14641 0.00000 0.00000
|
|
105 16F-1 -0.10109 0.00000 0.00000 -0.14641 0.00000
|
|
106 16F+2 0.01367 0.00000 0.00000 -0.17555 0.00000
|
|
107 16F-2 0.00000 0.00000 0.17555 0.00000 0.00000
|
|
108 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 16F-3 0.00000 -0.34922 0.00000 0.00000 0.37661
|
|
110 17G 0 0.00000 -0.01586 0.00000 0.00000 0.30650
|
|
111 17G+1 0.00000 0.00000 0.09440 0.00000 0.00000
|
|
112 17G-1 -0.08751 0.00000 0.00000 -0.09440 0.00000
|
|
113 17G+2 0.04495 0.00000 0.00000 -0.00253 0.00000
|
|
114 17G-2 0.00000 0.00000 0.00253 0.00000 0.00000
|
|
115 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 17G-3 0.00000 0.05602 0.00000 0.00000 -0.01109
|
|
117 17G+4 0.04658 0.00000 0.00000 0.06947 0.00000
|
|
118 17G-4 0.00000 0.00000 0.06947 0.00000 0.00000
|
|
119 3 H 1S -0.00711 -0.02226 0.00000 0.02616 -0.02384
|
|
120 2S -0.09032 0.05116 0.00000 -0.07545 0.11245
|
|
121 3S 0.87424 -1.02335 0.00000 0.70558 -1.92124
|
|
122 4S 0.26851 0.01555 0.00000 -0.06303 -0.12282
|
|
123 5PX 0.00000 0.00000 0.06735 0.00000 0.00000
|
|
124 5PY -0.06469 -0.02454 0.00000 0.00836 -0.02254
|
|
125 5PZ 0.01563 0.03514 0.00000 -0.01831 0.05563
|
|
126 6PX 0.00000 0.00000 -0.03846 0.00000 0.00000
|
|
127 6PY 0.01466 0.10314 0.00000 -0.07162 0.09600
|
|
128 6PZ -0.03380 0.01271 0.00000 0.01073 0.04781
|
|
129 7PX 0.00000 0.00000 0.24842 0.00000 0.00000
|
|
130 7PY -0.48469 0.32475 0.00000 -0.21256 0.68931
|
|
131 7PZ -0.13033 0.28597 0.00000 -0.17931 0.43548
|
|
132 8D 0 -0.06100 -0.05660 0.00000 0.04644 -0.04102
|
|
133 8D+1 0.00000 0.00000 -0.01778 0.00000 0.00000
|
|
134 8D-1 -0.01432 -0.02330 0.00000 0.01630 -0.03285
|
|
135 8D+2 -0.04492 -0.01864 0.00000 0.02531 -0.03444
|
|
136 8D-2 0.00000 0.00000 -0.09859 0.00000 0.00000
|
|
137 9D 0 -0.09958 -0.05561 0.00000 0.03017 -0.04574
|
|
138 9D+1 0.00000 0.00000 -0.04399 0.00000 0.00000
|
|
139 9D-1 0.04626 -0.10851 0.00000 0.06017 -0.19721
|
|
140 9D+2 -0.12487 0.04247 0.00000 -0.02578 0.04776
|
|
141 9D-2 0.00000 0.00000 -0.16559 0.00000 0.00000
|
|
142 10F 0 0.03836 0.10239 0.00000 0.03704 0.01217
|
|
143 10F+1 0.00000 0.00000 -0.15894 0.00000 0.00000
|
|
144 10F-1 0.36769 0.38976 0.00000 -0.27197 0.36458
|
|
145 10F+2 0.01328 -0.04790 0.00000 -0.02154 -0.09069
|
|
146 10F-2 0.00000 0.00000 0.13819 0.00000 0.00000
|
|
147 10F+3 0.00000 0.00000 -0.47886 0.00000 0.00000
|
|
148 10F-3 0.13771 -0.03819 0.00000 -0.06595 0.14791
|
|
149 4 H 1S 0.00355 -0.02226 0.02265 -0.01308 -0.02384
|
|
150 2S 0.04516 0.05116 -0.06534 0.03772 0.11245
|
|
151 3S -0.43712 -1.02335 0.61105 -0.35279 -1.92124
|
|
152 4S -0.13425 0.01555 -0.05459 0.03152 -0.12282
|
|
153 5PX -0.04786 0.02125 0.01056 0.03278 0.01952
|
|
154 5PY 0.01821 0.01227 -0.03278 -0.04842 0.01127
|
|
155 5PZ -0.00781 0.03514 -0.01585 0.00915 0.05563
|
|
156 6PX 0.02306 -0.08932 0.04410 -0.04766 -0.08314
|
|
157 6PY -0.02528 -0.05157 0.04766 0.01094 -0.04800
|
|
158 6PZ 0.01690 0.01271 0.00929 -0.00537 0.04781
|
|
159 7PX -0.28722 -0.28125 0.22153 0.01553 -0.59696
|
|
160 7PY 0.01278 -0.16238 -0.01553 -0.23946 -0.34466
|
|
161 7PZ 0.06517 0.28597 -0.15529 0.08966 0.43548
|
|
162 8D 0 0.03050 -0.05660 0.04022 -0.02322 -0.04102
|
|
163 8D+1 -0.00616 0.02018 -0.01667 -0.00064 0.02845
|
|
164 8D-1 -0.00365 0.01165 0.00064 0.01741 0.01643
|
|
165 8D+2 -0.07320 0.00932 0.03173 0.08027 0.01722
|
|
166 8D-2 0.01633 0.01614 -0.04363 -0.03173 0.02983
|
|
167 9D 0 0.04979 -0.05561 0.02613 -0.01508 -0.04574
|
|
168 9D+1 0.02310 0.09397 -0.05612 0.00701 0.17079
|
|
169 9D-1 0.00624 0.05426 -0.00701 0.04803 0.09860
|
|
170 9D+2 -0.12096 -0.02123 0.08287 0.11775 -0.02388
|
|
171 9D-2 -0.00226 -0.03678 -0.02206 -0.08287 -0.04136
|
|
172 10F 0 -0.01918 0.10239 0.03207 -0.01852 0.01217
|
|
173 10F+1 0.23357 -0.33755 0.16424 -0.18659 -0.31574
|
|
174 10F-1 -0.03686 -0.19488 0.18659 0.05121 -0.18229
|
|
175 10F+2 0.00260 0.02395 -0.05051 -0.10903 0.04535
|
|
176 10F-2 0.00617 0.04148 0.05070 0.05051 0.07854
|
|
177 10F+3 -0.35121 0.00000 0.23943 0.41470 0.00000
|
|
178 10F-3 -0.06886 -0.03819 -0.05711 0.03297 0.14791
|
|
179 5 H 1S 0.00355 -0.02226 -0.02265 -0.01308 -0.02384
|
|
180 2S 0.04516 0.05116 0.06534 0.03772 0.11245
|
|
181 3S -0.43712 -1.02335 -0.61105 -0.35279 -1.92124
|
|
182 4S -0.13425 0.01555 0.05459 0.03152 -0.12282
|
|
183 5PX 0.04786 -0.02125 0.01056 -0.03278 -0.01952
|
|
184 5PY 0.01821 0.01227 0.03278 -0.04842 0.01127
|
|
185 5PZ -0.00781 0.03514 0.01585 0.00915 0.05563
|
|
186 6PX -0.02306 0.08932 0.04410 0.04766 0.08314
|
|
187 6PY -0.02528 -0.05157 -0.04766 0.01094 -0.04800
|
|
188 6PZ 0.01690 0.01271 -0.00929 -0.00537 0.04781
|
|
189 7PX 0.28722 0.28125 0.22153 -0.01553 0.59696
|
|
190 7PY 0.01278 -0.16238 0.01553 -0.23946 -0.34466
|
|
191 7PZ 0.06517 0.28597 0.15529 0.08966 0.43548
|
|
192 8D 0 0.03050 -0.05660 -0.04022 -0.02322 -0.04102
|
|
193 8D+1 0.00616 -0.02018 -0.01667 0.00064 -0.02845
|
|
194 8D-1 -0.00365 0.01165 -0.00064 0.01741 0.01643
|
|
195 8D+2 -0.07320 0.00932 -0.03173 0.08027 0.01722
|
|
196 8D-2 -0.01633 -0.01614 -0.04363 0.03173 -0.02983
|
|
197 9D 0 0.04979 -0.05561 -0.02613 -0.01508 -0.04574
|
|
198 9D+1 -0.02310 -0.09397 -0.05612 -0.00701 -0.17079
|
|
199 9D-1 0.00624 0.05426 0.00701 0.04803 0.09860
|
|
200 9D+2 -0.12096 -0.02123 -0.08287 0.11775 -0.02388
|
|
201 9D-2 0.00226 0.03678 -0.02206 0.08287 0.04136
|
|
202 10F 0 -0.01918 0.10239 -0.03207 -0.01852 0.01217
|
|
203 10F+1 -0.23357 0.33755 0.16424 0.18659 0.31574
|
|
204 10F-1 -0.03686 -0.19488 -0.18659 0.05121 -0.18229
|
|
205 10F+2 0.00260 0.02395 0.05051 -0.10903 0.04535
|
|
206 10F-2 -0.00617 -0.04148 0.05070 -0.05051 -0.07854
|
|
207 10F+3 0.35121 0.00000 0.23943 -0.41470 0.00000
|
|
208 10F-3 -0.06886 -0.03819 0.05711 0.03297 0.14791
|
|
209 6 H 1S 0.00711 0.02226 0.00000 0.02616 -0.02384
|
|
210 2S 0.09032 -0.05116 0.00000 -0.07545 0.11245
|
|
211 3S -0.87424 1.02335 0.00000 0.70558 -1.92124
|
|
212 4S -0.26851 -0.01555 0.00000 -0.06303 -0.12282
|
|
213 5PX 0.00000 0.00000 -0.06735 0.00000 0.00000
|
|
214 5PY -0.06469 -0.02454 0.00000 -0.00836 0.02254
|
|
215 5PZ 0.01563 0.03514 0.00000 0.01831 -0.05563
|
|
216 6PX 0.00000 0.00000 0.03846 0.00000 0.00000
|
|
217 6PY 0.01466 0.10314 0.00000 0.07162 -0.09600
|
|
218 6PZ -0.03380 0.01271 0.00000 -0.01073 -0.04781
|
|
219 7PX 0.00000 0.00000 -0.24842 0.00000 0.00000
|
|
220 7PY -0.48469 0.32475 0.00000 0.21256 -0.68931
|
|
221 7PZ -0.13033 0.28597 0.00000 0.17931 -0.43548
|
|
222 8D 0 0.06100 0.05660 0.00000 0.04644 -0.04102
|
|
223 8D+1 0.00000 0.00000 -0.01778 0.00000 0.00000
|
|
224 8D-1 0.01432 0.02330 0.00000 0.01630 -0.03285
|
|
225 8D+2 0.04492 0.01864 0.00000 0.02531 -0.03444
|
|
226 8D-2 0.00000 0.00000 -0.09859 0.00000 0.00000
|
|
227 9D 0 0.09958 0.05561 0.00000 0.03017 -0.04574
|
|
228 9D+1 0.00000 0.00000 -0.04399 0.00000 0.00000
|
|
229 9D-1 -0.04626 0.10851 0.00000 0.06017 -0.19721
|
|
230 9D+2 0.12487 -0.04247 0.00000 -0.02578 0.04776
|
|
231 9D-2 0.00000 0.00000 -0.16559 0.00000 0.00000
|
|
232 10F 0 0.03836 0.10239 0.00000 -0.03704 -0.01217
|
|
233 10F+1 0.00000 0.00000 0.15894 0.00000 0.00000
|
|
234 10F-1 0.36769 0.38976 0.00000 0.27197 -0.36458
|
|
235 10F+2 0.01328 -0.04790 0.00000 0.02154 0.09069
|
|
236 10F-2 0.00000 0.00000 -0.13819 0.00000 0.00000
|
|
237 10F+3 0.00000 0.00000 0.47886 0.00000 0.00000
|
|
238 10F-3 0.13771 -0.03819 0.00000 0.06595 -0.14791
|
|
239 7 H 1S -0.00355 0.02226 -0.02265 -0.01308 -0.02384
|
|
240 2S -0.04516 -0.05116 0.06534 0.03772 0.11245
|
|
241 3S 0.43712 1.02335 -0.61105 -0.35279 -1.92124
|
|
242 4S 0.13425 -0.01555 0.05459 0.03152 -0.12282
|
|
243 5PX 0.04786 -0.02125 -0.01056 0.03278 0.01952
|
|
244 5PY 0.01821 0.01227 -0.03278 0.04842 -0.01127
|
|
245 5PZ -0.00781 0.03514 -0.01585 -0.00915 -0.05563
|
|
246 6PX -0.02306 0.08932 -0.04410 -0.04766 -0.08314
|
|
247 6PY -0.02528 -0.05157 0.04766 -0.01094 0.04800
|
|
248 6PZ 0.01690 0.01271 0.00929 0.00537 -0.04781
|
|
249 7PX 0.28722 0.28125 -0.22153 0.01553 -0.59696
|
|
250 7PY 0.01278 -0.16238 -0.01553 0.23946 0.34466
|
|
251 7PZ 0.06517 0.28597 -0.15529 -0.08966 -0.43548
|
|
252 8D 0 -0.03050 0.05660 -0.04022 -0.02322 -0.04102
|
|
253 8D+1 -0.00616 0.02018 -0.01667 0.00064 -0.02845
|
|
254 8D-1 0.00365 -0.01165 -0.00064 0.01741 0.01643
|
|
255 8D+2 0.07320 -0.00932 -0.03173 0.08027 0.01722
|
|
256 8D-2 0.01633 0.01614 -0.04363 0.03173 -0.02983
|
|
257 9D 0 -0.04979 0.05561 -0.02613 -0.01508 -0.04574
|
|
258 9D+1 0.02310 0.09397 -0.05612 -0.00701 -0.17079
|
|
259 9D-1 -0.00624 -0.05426 0.00701 0.04803 0.09860
|
|
260 9D+2 0.12096 0.02123 -0.08287 0.11775 -0.02388
|
|
261 9D-2 -0.00226 -0.03678 -0.02206 0.08287 0.04136
|
|
262 10F 0 -0.01918 0.10239 0.03207 0.01852 -0.01217
|
|
263 10F+1 -0.23357 0.33755 -0.16424 -0.18659 -0.31574
|
|
264 10F-1 -0.03686 -0.19488 0.18659 -0.05121 0.18229
|
|
265 10F+2 0.00260 0.02395 -0.05051 0.10903 -0.04535
|
|
266 10F-2 -0.00617 -0.04148 -0.05070 0.05051 0.07854
|
|
267 10F+3 0.35121 0.00000 -0.23943 0.41470 0.00000
|
|
268 10F-3 -0.06886 -0.03819 -0.05711 -0.03297 -0.14791
|
|
269 8 H 1S -0.00355 0.02226 0.02265 -0.01308 -0.02384
|
|
270 2S -0.04516 -0.05116 -0.06534 0.03772 0.11245
|
|
271 3S 0.43712 1.02335 0.61105 -0.35279 -1.92124
|
|
272 4S 0.13425 -0.01555 -0.05459 0.03152 -0.12282
|
|
273 5PX -0.04786 0.02125 -0.01056 -0.03278 -0.01952
|
|
274 5PY 0.01821 0.01227 0.03278 0.04842 -0.01127
|
|
275 5PZ -0.00781 0.03514 0.01585 -0.00915 -0.05563
|
|
276 6PX 0.02306 -0.08932 -0.04410 0.04766 0.08314
|
|
277 6PY -0.02528 -0.05157 -0.04766 -0.01094 0.04800
|
|
278 6PZ 0.01690 0.01271 -0.00929 0.00537 -0.04781
|
|
279 7PX -0.28722 -0.28125 -0.22153 -0.01553 0.59696
|
|
280 7PY 0.01278 -0.16238 0.01553 0.23946 0.34466
|
|
281 7PZ 0.06517 0.28597 0.15529 -0.08966 -0.43548
|
|
282 8D 0 -0.03050 0.05660 0.04022 -0.02322 -0.04102
|
|
283 8D+1 0.00616 -0.02018 -0.01667 -0.00064 0.02845
|
|
284 8D-1 0.00365 -0.01165 0.00064 0.01741 0.01643
|
|
285 8D+2 0.07320 -0.00932 0.03173 0.08027 0.01722
|
|
286 8D-2 -0.01633 -0.01614 -0.04363 -0.03173 0.02983
|
|
287 9D 0 -0.04979 0.05561 0.02613 -0.01508 -0.04574
|
|
288 9D+1 -0.02310 -0.09397 -0.05612 0.00701 0.17079
|
|
289 9D-1 -0.00624 -0.05426 -0.00701 0.04803 0.09860
|
|
290 9D+2 0.12096 0.02123 0.08287 0.11775 -0.02388
|
|
291 9D-2 0.00226 0.03678 -0.02206 -0.08287 -0.04136
|
|
292 10F 0 -0.01918 0.10239 -0.03207 0.01852 -0.01217
|
|
293 10F+1 0.23357 -0.33755 -0.16424 0.18659 0.31574
|
|
294 10F-1 -0.03686 -0.19488 -0.18659 -0.05121 0.18229
|
|
295 10F+2 0.00260 0.02395 0.05051 0.10903 -0.04535
|
|
296 10F-2 0.00617 0.04148 -0.05070 -0.05051 -0.07854
|
|
297 10F+3 -0.35121 0.00000 -0.23943 -0.41470 0.00000
|
|
298 10F-3 -0.06886 -0.03819 0.05711 -0.03297 -0.14791
|
|
221 222 223 224 225
|
|
(EU)--V (EU)--V (A2U)--V (EG)--V (EG)--V
|
|
Eigenvalues -- 6.66185 6.66185 6.66773 6.68643 6.68643
|
|
1 1 Si 1S 0.00000 0.00000 0.00583 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.18324 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.01017 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -1.61853 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 6.59390 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 1.66144 0.00000 0.00000
|
|
7 7PX -0.52678 0.00000 0.00000 -0.37113 0.00000
|
|
8 7PY 0.00000 0.52678 0.00000 0.00000 0.37113
|
|
9 7PZ 0.00000 0.00000 -0.28769 0.00000 0.00000
|
|
10 8PX -0.55223 0.00000 0.00000 -0.38170 0.00000
|
|
11 8PY 0.00000 0.55223 0.00000 0.00000 0.38170
|
|
12 8PZ 0.00000 0.00000 -0.27208 0.00000 0.00000
|
|
13 9PX 1.53261 0.00000 0.00000 1.04058 0.00000
|
|
14 9PY 0.00000 -1.53261 0.00000 0.00000 -1.04058
|
|
15 9PZ 0.00000 0.00000 1.05192 0.00000 0.00000
|
|
16 10PX 2.68944 0.00000 0.00000 1.99159 0.00000
|
|
17 10PY 0.00000 -2.68944 0.00000 0.00000 -1.99159
|
|
18 10PZ 0.00000 0.00000 0.16485 0.00000 0.00000
|
|
19 11PX 0.32040 0.00000 0.00000 0.20585 0.00000
|
|
20 11PY 0.00000 -0.32040 0.00000 0.00000 -0.20585
|
|
21 11PZ 0.00000 0.00000 -0.15712 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 -0.03262 0.00000 0.00000
|
|
23 12D+1 0.47596 0.00000 0.00000 -0.14489 0.00000
|
|
24 12D-1 0.00000 -0.47596 0.00000 0.00000 0.14489
|
|
25 12D+2 0.00000 0.93601 0.00000 0.00000 0.33540
|
|
26 12D-2 -0.93601 0.00000 0.00000 -0.33540 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.18327 0.00000 0.00000
|
|
28 13D+1 0.89007 0.00000 0.00000 0.34259 0.00000
|
|
29 13D-1 0.00000 -0.89007 0.00000 0.00000 -0.34259
|
|
30 13D+2 0.00000 1.30708 0.00000 0.00000 0.82152
|
|
31 13D-2 -1.30708 0.00000 0.00000 -0.82152 0.00000
|
|
32 14D 0 0.00000 0.00000 -0.21881 0.00000 0.00000
|
|
33 14D+1 0.06538 0.00000 0.00000 0.15922 0.00000
|
|
34 14D-1 0.00000 -0.06538 0.00000 0.00000 -0.15922
|
|
35 14D+2 0.00000 0.19978 0.00000 0.00000 0.15494
|
|
36 14D-2 -0.19978 0.00000 0.00000 -0.15494 0.00000
|
|
37 15F 0 0.00000 0.00000 -0.49667 0.00000 0.00000
|
|
38 15F+1 -0.17047 0.00000 0.00000 0.27264 0.00000
|
|
39 15F-1 0.00000 0.17047 0.00000 0.00000 -0.27264
|
|
40 15F+2 0.00000 0.26206 0.00000 0.00000 0.14165
|
|
41 15F-2 -0.26206 0.00000 0.00000 -0.14165 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 -0.52412 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 -0.33413 0.00000 0.00000
|
|
45 16F+1 -0.12018 0.00000 0.00000 -0.10531 0.00000
|
|
46 16F-1 0.00000 0.12018 0.00000 0.00000 0.10531
|
|
47 16F+2 0.00000 0.45636 0.00000 0.00000 0.25240
|
|
48 16F-2 -0.45636 0.00000 0.00000 -0.25240 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 -0.49642 0.00000 0.00000
|
|
51 17G 0 0.00000 0.00000 -0.02927 0.00000 0.00000
|
|
52 17G+1 -0.22703 0.00000 0.00000 -0.42251 0.00000
|
|
53 17G-1 0.00000 0.22703 0.00000 0.00000 0.42251
|
|
54 17G+2 0.00000 -0.07862 0.00000 0.00000 -0.07625
|
|
55 17G-2 0.07862 0.00000 0.00000 0.07625 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 -0.32408 0.00000 0.00000
|
|
58 17G+4 0.00000 0.09797 0.00000 0.00000 0.13753
|
|
59 17G-4 0.09797 0.00000 0.00000 0.13753 0.00000
|
|
60 2 Si 1S 0.00000 0.00000 -0.00583 0.00000 0.00000
|
|
61 2S 0.00000 0.00000 0.18324 0.00000 0.00000
|
|
62 3S 0.00000 0.00000 -0.01017 0.00000 0.00000
|
|
63 4S 0.00000 0.00000 1.61853 0.00000 0.00000
|
|
64 5S 0.00000 0.00000 -6.59390 0.00000 0.00000
|
|
65 6S 0.00000 0.00000 -1.66144 0.00000 0.00000
|
|
66 7PX -0.52678 0.00000 0.00000 0.37113 0.00000
|
|
67 7PY 0.00000 0.52678 0.00000 0.00000 -0.37113
|
|
68 7PZ 0.00000 0.00000 -0.28769 0.00000 0.00000
|
|
69 8PX -0.55223 0.00000 0.00000 0.38170 0.00000
|
|
70 8PY 0.00000 0.55223 0.00000 0.00000 -0.38170
|
|
71 8PZ 0.00000 0.00000 -0.27208 0.00000 0.00000
|
|
72 9PX 1.53261 0.00000 0.00000 -1.04058 0.00000
|
|
73 9PY 0.00000 -1.53261 0.00000 0.00000 1.04058
|
|
74 9PZ 0.00000 0.00000 1.05192 0.00000 0.00000
|
|
75 10PX 2.68944 0.00000 0.00000 -1.99159 0.00000
|
|
76 10PY 0.00000 -2.68944 0.00000 0.00000 1.99159
|
|
77 10PZ 0.00000 0.00000 0.16485 0.00000 0.00000
|
|
78 11PX 0.32040 0.00000 0.00000 -0.20585 0.00000
|
|
79 11PY 0.00000 -0.32040 0.00000 0.00000 0.20585
|
|
80 11PZ 0.00000 0.00000 -0.15712 0.00000 0.00000
|
|
81 12D 0 0.00000 0.00000 0.03262 0.00000 0.00000
|
|
82 12D+1 -0.47596 0.00000 0.00000 -0.14489 0.00000
|
|
83 12D-1 0.00000 0.47596 0.00000 0.00000 0.14489
|
|
84 12D+2 0.00000 -0.93601 0.00000 0.00000 0.33540
|
|
85 12D-2 0.93601 0.00000 0.00000 -0.33540 0.00000
|
|
86 13D 0 0.00000 0.00000 0.18327 0.00000 0.00000
|
|
87 13D+1 -0.89007 0.00000 0.00000 0.34259 0.00000
|
|
88 13D-1 0.00000 0.89007 0.00000 0.00000 -0.34259
|
|
89 13D+2 0.00000 -1.30708 0.00000 0.00000 0.82152
|
|
90 13D-2 1.30708 0.00000 0.00000 -0.82152 0.00000
|
|
91 14D 0 0.00000 0.00000 0.21881 0.00000 0.00000
|
|
92 14D+1 -0.06538 0.00000 0.00000 0.15922 0.00000
|
|
93 14D-1 0.00000 0.06538 0.00000 0.00000 -0.15922
|
|
94 14D+2 0.00000 -0.19978 0.00000 0.00000 0.15494
|
|
95 14D-2 0.19978 0.00000 0.00000 -0.15494 0.00000
|
|
96 15F 0 0.00000 0.00000 -0.49667 0.00000 0.00000
|
|
97 15F+1 -0.17047 0.00000 0.00000 -0.27264 0.00000
|
|
98 15F-1 0.00000 0.17047 0.00000 0.00000 0.27264
|
|
99 15F+2 0.00000 0.26206 0.00000 0.00000 -0.14165
|
|
100 15F-2 -0.26206 0.00000 0.00000 0.14165 0.00000
|
|
101 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 15F-3 0.00000 0.00000 -0.52412 0.00000 0.00000
|
|
103 16F 0 0.00000 0.00000 -0.33413 0.00000 0.00000
|
|
104 16F+1 -0.12018 0.00000 0.00000 0.10531 0.00000
|
|
105 16F-1 0.00000 0.12018 0.00000 0.00000 -0.10531
|
|
106 16F+2 0.00000 0.45636 0.00000 0.00000 -0.25240
|
|
107 16F-2 -0.45636 0.00000 0.00000 0.25240 0.00000
|
|
108 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 16F-3 0.00000 0.00000 -0.49642 0.00000 0.00000
|
|
110 17G 0 0.00000 0.00000 0.02927 0.00000 0.00000
|
|
111 17G+1 0.22703 0.00000 0.00000 -0.42251 0.00000
|
|
112 17G-1 0.00000 -0.22703 0.00000 0.00000 0.42251
|
|
113 17G+2 0.00000 0.07862 0.00000 0.00000 -0.07625
|
|
114 17G-2 -0.07862 0.00000 0.00000 0.07625 0.00000
|
|
115 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 17G-3 0.00000 0.00000 0.32408 0.00000 0.00000
|
|
117 17G+4 0.00000 -0.09797 0.00000 0.00000 0.13753
|
|
118 17G-4 -0.09797 0.00000 0.00000 0.13753 0.00000
|
|
119 3 H 1S 0.00000 0.09409 -0.11106 0.00000 0.07990
|
|
120 2S 0.00000 -0.38682 0.22557 0.00000 -0.24839
|
|
121 3S 0.00000 3.61009 -2.42893 0.00000 2.16447
|
|
122 4S 0.00000 0.79367 -0.29619 0.00000 0.35314
|
|
123 5PX 0.05075 0.00000 0.00000 0.03122 0.00000
|
|
124 5PY 0.00000 -0.13922 0.07609 0.00000 -0.09462
|
|
125 5PZ 0.00000 -0.03021 0.02338 0.00000 -0.01376
|
|
126 6PX -0.01821 0.00000 0.00000 0.00905 0.00000
|
|
127 6PY 0.00000 -0.14951 0.13910 0.00000 -0.10881
|
|
128 6PZ 0.00000 -0.04637 0.02567 0.00000 -0.02415
|
|
129 7PX 0.22140 0.00000 0.00000 0.06885 0.00000
|
|
130 7PY 0.00000 -1.55336 1.06060 0.00000 -1.03341
|
|
131 7PZ 0.00000 -0.65556 0.38089 0.00000 -0.42578
|
|
132 8D 0 0.00000 -0.04544 0.00171 0.00000 -0.04188
|
|
133 8D+1 -0.03556 0.00000 0.00000 -0.03618 0.00000
|
|
134 8D-1 0.00000 0.05152 -0.02760 0.00000 0.05213
|
|
135 8D+2 0.00000 -0.02698 0.06108 0.00000 -0.01737
|
|
136 8D-2 -0.04623 0.00000 0.00000 -0.00339 0.00000
|
|
137 9D 0 0.00000 -0.20882 0.10583 0.00000 -0.17635
|
|
138 9D+1 -0.07430 0.00000 0.00000 -0.06845 0.00000
|
|
139 9D-1 0.00000 0.29137 -0.14423 0.00000 0.22908
|
|
140 9D+2 0.00000 -0.32440 0.27068 0.00000 -0.20430
|
|
141 9D-2 -0.11476 0.00000 0.00000 -0.04615 0.00000
|
|
142 10F 0 0.00000 0.35505 -0.08750 0.00000 0.38998
|
|
143 10F+1 0.05635 0.00000 0.00000 0.17546 0.00000
|
|
144 10F-1 0.00000 0.24942 -0.05630 0.00000 0.27449
|
|
145 10F+2 0.00000 0.17428 -0.19639 0.00000 0.25102
|
|
146 10F-2 0.14643 0.00000 0.00000 0.11611 0.00000
|
|
147 10F+3 -0.30990 0.00000 0.00000 -0.13568 0.00000
|
|
148 10F-3 0.00000 0.03203 -0.36626 0.00000 -0.13172
|
|
149 4 H 1S 0.08149 -0.04705 -0.11106 0.06920 -0.03995
|
|
150 2S -0.33500 0.19341 0.22557 -0.21511 0.12420
|
|
151 3S 3.12643 -1.80504 -2.42893 1.87448 -1.08223
|
|
152 4S 0.68733 -0.39683 -0.29619 0.30583 -0.17657
|
|
153 5PX 0.11710 -0.03831 -0.06590 0.07877 -0.02745
|
|
154 5PY 0.03831 -0.07287 -0.03805 0.02745 -0.04707
|
|
155 5PZ -0.02616 0.01510 0.02338 -0.01192 0.00688
|
|
156 6PX 0.10758 -0.07262 -0.12047 0.08387 -0.04320
|
|
157 6PY 0.07262 -0.02372 -0.06955 0.04320 -0.03399
|
|
158 6PZ -0.04016 0.02319 0.02567 -0.02091 0.01207
|
|
159 7PX 1.22037 -0.57675 -0.91851 0.79227 -0.41766
|
|
160 7PY 0.57675 -0.55439 -0.53030 0.41766 -0.30999
|
|
161 7PZ -0.56773 0.32778 0.38089 -0.36874 0.21289
|
|
162 8D 0 -0.03935 0.02272 0.00171 -0.03627 0.02094
|
|
163 8D+1 -0.04753 0.00691 0.02391 -0.04815 0.00691
|
|
164 8D-1 -0.00691 0.03955 0.01380 -0.00691 0.04017
|
|
165 8D+2 0.03170 0.02793 -0.03054 0.00899 -0.00180
|
|
166 8D-2 0.00868 -0.03170 -0.05290 0.01218 -0.00899
|
|
167 9D 0 -0.18084 0.10441 0.10583 -0.15272 0.08817
|
|
168 9D+1 -0.23711 0.09399 0.12491 -0.18892 0.06955
|
|
169 9D-1 -0.09399 0.12857 0.07212 -0.06955 0.10861
|
|
170 9D+2 0.19016 0.00497 -0.13534 0.10845 -0.01646
|
|
171 9D-2 0.21461 -0.19016 -0.23441 0.14169 -0.10845
|
|
172 10F 0 0.30748 -0.17752 -0.08750 0.33773 -0.19499
|
|
173 10F+1 -0.17298 0.13240 0.04876 -0.16200 0.19483
|
|
174 10F-1 -0.13240 0.02009 0.02815 -0.19483 -0.06297
|
|
175 10F+2 -0.13887 -0.06625 0.09820 -0.15897 -0.02432
|
|
176 10F-2 -0.09410 0.13887 0.17008 -0.15924 0.15897
|
|
177 10F+3 0.15495 0.26839 0.00000 0.06784 0.11750
|
|
178 10F-3 0.02774 -0.01602 -0.36626 -0.11408 0.06586
|
|
179 5 H 1S -0.08149 -0.04705 -0.11106 -0.06920 -0.03995
|
|
180 2S 0.33500 0.19341 0.22557 0.21511 0.12420
|
|
181 3S -3.12643 -1.80504 -2.42893 -1.87448 -1.08223
|
|
182 4S -0.68733 -0.39683 -0.29619 -0.30583 -0.17657
|
|
183 5PX 0.11710 0.03831 0.06590 0.07877 0.02745
|
|
184 5PY -0.03831 -0.07287 -0.03805 -0.02745 -0.04707
|
|
185 5PZ 0.02616 0.01510 0.02338 0.01192 0.00688
|
|
186 6PX 0.10758 0.07262 0.12047 0.08387 0.04320
|
|
187 6PY -0.07262 -0.02372 -0.06955 -0.04320 -0.03399
|
|
188 6PZ 0.04016 0.02319 0.02567 0.02091 0.01207
|
|
189 7PX 1.22037 0.57675 0.91851 0.79227 0.41766
|
|
190 7PY -0.57675 -0.55439 -0.53030 -0.41766 -0.30999
|
|
191 7PZ 0.56773 0.32778 0.38089 0.36874 0.21289
|
|
192 8D 0 0.03935 0.02272 0.00171 0.03627 0.02094
|
|
193 8D+1 -0.04753 -0.00691 -0.02391 -0.04815 -0.00691
|
|
194 8D-1 0.00691 0.03955 0.01380 0.00691 0.04017
|
|
195 8D+2 -0.03170 0.02793 -0.03054 -0.00899 -0.00180
|
|
196 8D-2 0.00868 0.03170 0.05290 0.01218 0.00899
|
|
197 9D 0 0.18084 0.10441 0.10583 0.15272 0.08817
|
|
198 9D+1 -0.23711 -0.09399 -0.12491 -0.18892 -0.06955
|
|
199 9D-1 0.09399 0.12857 0.07212 0.06955 0.10861
|
|
200 9D+2 -0.19016 0.00497 -0.13534 -0.10845 -0.01646
|
|
201 9D-2 0.21461 0.19016 0.23441 0.14169 0.10845
|
|
202 10F 0 -0.30748 -0.17752 -0.08750 -0.33773 -0.19499
|
|
203 10F+1 -0.17298 -0.13240 -0.04876 -0.16200 -0.19483
|
|
204 10F-1 0.13240 0.02009 0.02815 0.19483 -0.06297
|
|
205 10F+2 0.13887 -0.06625 0.09820 0.15897 -0.02432
|
|
206 10F-2 -0.09410 -0.13887 -0.17008 -0.15924 -0.15897
|
|
207 10F+3 0.15495 -0.26839 0.00000 0.06784 -0.11750
|
|
208 10F-3 -0.02774 -0.01602 -0.36626 0.11408 0.06586
|
|
209 6 H 1S 0.00000 -0.09409 0.11106 0.00000 0.07990
|
|
210 2S 0.00000 0.38682 -0.22557 0.00000 -0.24839
|
|
211 3S 0.00000 -3.61009 2.42893 0.00000 2.16447
|
|
212 4S 0.00000 -0.79367 0.29619 0.00000 0.35314
|
|
213 5PX 0.05075 0.00000 0.00000 -0.03122 0.00000
|
|
214 5PY 0.00000 -0.13922 0.07609 0.00000 0.09462
|
|
215 5PZ 0.00000 -0.03021 0.02338 0.00000 0.01376
|
|
216 6PX -0.01821 0.00000 0.00000 -0.00905 0.00000
|
|
217 6PY 0.00000 -0.14951 0.13910 0.00000 0.10881
|
|
218 6PZ 0.00000 -0.04637 0.02567 0.00000 0.02415
|
|
219 7PX 0.22140 0.00000 0.00000 -0.06885 0.00000
|
|
220 7PY 0.00000 -1.55336 1.06060 0.00000 1.03341
|
|
221 7PZ 0.00000 -0.65556 0.38089 0.00000 0.42578
|
|
222 8D 0 0.00000 0.04544 -0.00171 0.00000 -0.04188
|
|
223 8D+1 0.03556 0.00000 0.00000 -0.03618 0.00000
|
|
224 8D-1 0.00000 -0.05152 0.02760 0.00000 0.05213
|
|
225 8D+2 0.00000 0.02698 -0.06108 0.00000 -0.01737
|
|
226 8D-2 0.04623 0.00000 0.00000 -0.00339 0.00000
|
|
227 9D 0 0.00000 0.20882 -0.10583 0.00000 -0.17635
|
|
228 9D+1 0.07430 0.00000 0.00000 -0.06845 0.00000
|
|
229 9D-1 0.00000 -0.29137 0.14423 0.00000 0.22908
|
|
230 9D+2 0.00000 0.32440 -0.27068 0.00000 -0.20430
|
|
231 9D-2 0.11476 0.00000 0.00000 -0.04615 0.00000
|
|
232 10F 0 0.00000 0.35505 -0.08750 0.00000 -0.38998
|
|
233 10F+1 0.05635 0.00000 0.00000 -0.17546 0.00000
|
|
234 10F-1 0.00000 0.24942 -0.05630 0.00000 -0.27449
|
|
235 10F+2 0.00000 0.17428 -0.19639 0.00000 -0.25102
|
|
236 10F-2 0.14643 0.00000 0.00000 -0.11611 0.00000
|
|
237 10F+3 -0.30990 0.00000 0.00000 0.13568 0.00000
|
|
238 10F-3 0.00000 0.03203 -0.36626 0.00000 0.13172
|
|
239 7 H 1S 0.08149 0.04705 0.11106 -0.06920 -0.03995
|
|
240 2S -0.33500 -0.19341 -0.22557 0.21511 0.12420
|
|
241 3S 3.12643 1.80504 2.42893 -1.87448 -1.08223
|
|
242 4S 0.68733 0.39683 0.29619 -0.30583 -0.17657
|
|
243 5PX 0.11710 0.03831 0.06590 -0.07877 -0.02745
|
|
244 5PY -0.03831 -0.07287 -0.03805 0.02745 0.04707
|
|
245 5PZ 0.02616 0.01510 0.02338 -0.01192 -0.00688
|
|
246 6PX 0.10758 0.07262 0.12047 -0.08387 -0.04320
|
|
247 6PY -0.07262 -0.02372 -0.06955 0.04320 0.03399
|
|
248 6PZ 0.04016 0.02319 0.02567 -0.02091 -0.01207
|
|
249 7PX 1.22037 0.57675 0.91851 -0.79227 -0.41766
|
|
250 7PY -0.57675 -0.55439 -0.53030 0.41766 0.30999
|
|
251 7PZ 0.56773 0.32778 0.38089 -0.36874 -0.21289
|
|
252 8D 0 -0.03935 -0.02272 -0.00171 0.03627 0.02094
|
|
253 8D+1 0.04753 0.00691 0.02391 -0.04815 -0.00691
|
|
254 8D-1 -0.00691 -0.03955 -0.01380 0.00691 0.04017
|
|
255 8D+2 0.03170 -0.02793 0.03054 -0.00899 -0.00180
|
|
256 8D-2 -0.00868 -0.03170 -0.05290 0.01218 0.00899
|
|
257 9D 0 -0.18084 -0.10441 -0.10583 0.15272 0.08817
|
|
258 9D+1 0.23711 0.09399 0.12491 -0.18892 -0.06955
|
|
259 9D-1 -0.09399 -0.12857 -0.07212 0.06955 0.10861
|
|
260 9D+2 0.19016 -0.00497 0.13534 -0.10845 -0.01646
|
|
261 9D-2 -0.21461 -0.19016 -0.23441 0.14169 0.10845
|
|
262 10F 0 -0.30748 -0.17752 -0.08750 0.33773 0.19499
|
|
263 10F+1 -0.17298 -0.13240 -0.04876 0.16200 0.19483
|
|
264 10F-1 0.13240 0.02009 0.02815 -0.19483 0.06297
|
|
265 10F+2 0.13887 -0.06625 0.09820 -0.15897 0.02432
|
|
266 10F-2 -0.09410 -0.13887 -0.17008 0.15924 0.15897
|
|
267 10F+3 0.15495 -0.26839 0.00000 -0.06784 0.11750
|
|
268 10F-3 -0.02774 -0.01602 -0.36626 -0.11408 -0.06586
|
|
269 8 H 1S -0.08149 0.04705 0.11106 0.06920 -0.03995
|
|
270 2S 0.33500 -0.19341 -0.22557 -0.21511 0.12420
|
|
271 3S -3.12643 1.80504 2.42893 1.87448 -1.08223
|
|
272 4S -0.68733 0.39683 0.29619 0.30583 -0.17657
|
|
273 5PX 0.11710 -0.03831 -0.06590 -0.07877 0.02745
|
|
274 5PY 0.03831 -0.07287 -0.03805 -0.02745 0.04707
|
|
275 5PZ -0.02616 0.01510 0.02338 0.01192 -0.00688
|
|
276 6PX 0.10758 -0.07262 -0.12047 -0.08387 0.04320
|
|
277 6PY 0.07262 -0.02372 -0.06955 -0.04320 0.03399
|
|
278 6PZ -0.04016 0.02319 0.02567 0.02091 -0.01207
|
|
279 7PX 1.22037 -0.57675 -0.91851 -0.79227 0.41766
|
|
280 7PY 0.57675 -0.55439 -0.53030 -0.41766 0.30999
|
|
281 7PZ -0.56773 0.32778 0.38089 0.36874 -0.21289
|
|
282 8D 0 0.03935 -0.02272 -0.00171 -0.03627 0.02094
|
|
283 8D+1 0.04753 -0.00691 -0.02391 -0.04815 0.00691
|
|
284 8D-1 0.00691 -0.03955 -0.01380 -0.00691 0.04017
|
|
285 8D+2 -0.03170 -0.02793 0.03054 0.00899 -0.00180
|
|
286 8D-2 -0.00868 0.03170 0.05290 0.01218 -0.00899
|
|
287 9D 0 0.18084 -0.10441 -0.10583 -0.15272 0.08817
|
|
288 9D+1 0.23711 -0.09399 -0.12491 -0.18892 0.06955
|
|
289 9D-1 0.09399 -0.12857 -0.07212 -0.06955 0.10861
|
|
290 9D+2 -0.19016 -0.00497 0.13534 0.10845 -0.01646
|
|
291 9D-2 -0.21461 0.19016 0.23441 0.14169 -0.10845
|
|
292 10F 0 0.30748 -0.17752 -0.08750 -0.33773 0.19499
|
|
293 10F+1 -0.17298 0.13240 0.04876 0.16200 -0.19483
|
|
294 10F-1 -0.13240 0.02009 0.02815 0.19483 0.06297
|
|
295 10F+2 -0.13887 -0.06625 0.09820 0.15897 0.02432
|
|
296 10F-2 -0.09410 0.13887 0.17008 0.15924 -0.15897
|
|
297 10F+3 0.15495 0.26839 0.00000 -0.06784 -0.11750
|
|
298 10F-3 0.02774 -0.01602 -0.36626 0.11408 -0.06586
|
|
226 227 228 229 230
|
|
(A1G)--V (EG)--V (EG)--V (EU)--V (EU)--V
|
|
Eigenvalues -- 6.70956 6.79415 6.79415 6.80156 6.80156
|
|
1 1 Si 1S 0.00706 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.18776 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.04076 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -0.27922 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 3.18638 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.67253 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 -0.34056 0.00000 0.00000 -0.13617
|
|
8 7PY 0.00000 0.00000 0.34056 0.13617 0.00000
|
|
9 7PZ -0.28841 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 -0.30693 0.00000 0.00000 -0.07121
|
|
11 8PY 0.00000 0.00000 0.30693 0.07121 0.00000
|
|
12 8PZ -0.28639 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 1.16137 0.00000 0.00000 0.70052
|
|
14 9PY 0.00000 0.00000 -1.16137 -0.70052 0.00000
|
|
15 9PZ 0.94154 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 1.70574 0.00000 0.00000 0.68745
|
|
17 10PY 0.00000 0.00000 -1.70574 -0.68745 0.00000
|
|
18 10PZ 0.70782 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.25830 0.00000 0.00000 0.22642
|
|
20 11PY 0.00000 0.00000 -0.25830 -0.22642 0.00000
|
|
21 11PZ -0.02378 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00438 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.18453 0.00000 0.00000 0.15698
|
|
24 12D-1 0.00000 0.00000 -0.18453 -0.15698 0.00000
|
|
25 12D+2 0.00000 0.00000 0.34578 0.22898 0.00000
|
|
26 12D-2 0.00000 -0.34578 0.00000 0.00000 -0.22898
|
|
27 13D 0 -0.42363 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.37885 0.00000 0.00000 -0.00950
|
|
29 13D-1 0.00000 0.00000 -0.37885 0.00950 0.00000
|
|
30 13D+2 0.00000 0.00000 0.41488 -0.07312 0.00000
|
|
31 13D-2 0.00000 -0.41488 0.00000 0.00000 0.07312
|
|
32 14D 0 -0.22097 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.19090 0.00000 0.00000 0.15305
|
|
34 14D-1 0.00000 0.00000 -0.19090 -0.15305 0.00000
|
|
35 14D+2 0.00000 0.00000 0.23801 0.23218 0.00000
|
|
36 14D-2 0.00000 -0.23801 0.00000 0.00000 -0.23218
|
|
37 15F 0 -0.31235 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00978 0.00000 0.00000 -0.08010
|
|
39 15F-1 0.00000 0.00000 -0.00978 0.08010 0.00000
|
|
40 15F+2 0.00000 0.00000 0.08086 -0.11551 0.00000
|
|
41 15F-2 0.00000 -0.08086 0.00000 0.00000 0.11551
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 -0.16221 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 -0.16169 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 -0.17066 0.00000 0.00000 -0.25880
|
|
46 16F-1 0.00000 0.00000 0.17066 0.25880 0.00000
|
|
47 16F+2 0.00000 0.00000 0.22664 -0.02544 0.00000
|
|
48 16F-2 0.00000 -0.22664 0.00000 0.00000 0.02544
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 -0.48973 0.00000 0.00000 0.00000 0.00000
|
|
51 17G 0 0.05086 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 -0.09036 0.00000 0.00000 -0.05198
|
|
53 17G-1 0.00000 0.00000 0.09036 0.05198 0.00000
|
|
54 17G+2 0.00000 0.00000 0.09678 -0.01176 0.00000
|
|
55 17G-2 0.00000 -0.09678 0.00000 0.00000 0.01176
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 -0.24509 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 -0.38702 -0.40701 0.00000
|
|
59 17G-4 0.00000 -0.38702 0.00000 0.00000 -0.40701
|
|
60 2 Si 1S 0.00706 0.00000 0.00000 0.00000 0.00000
|
|
61 2S -0.18776 0.00000 0.00000 0.00000 0.00000
|
|
62 3S 0.04076 0.00000 0.00000 0.00000 0.00000
|
|
63 4S -0.27922 0.00000 0.00000 0.00000 0.00000
|
|
64 5S 3.18638 0.00000 0.00000 0.00000 0.00000
|
|
65 6S 0.67253 0.00000 0.00000 0.00000 0.00000
|
|
66 7PX 0.00000 0.34056 0.00000 0.00000 -0.13617
|
|
67 7PY 0.00000 0.00000 -0.34056 0.13617 0.00000
|
|
68 7PZ 0.28841 0.00000 0.00000 0.00000 0.00000
|
|
69 8PX 0.00000 0.30693 0.00000 0.00000 -0.07121
|
|
70 8PY 0.00000 0.00000 -0.30693 0.07121 0.00000
|
|
71 8PZ 0.28639 0.00000 0.00000 0.00000 0.00000
|
|
72 9PX 0.00000 -1.16137 0.00000 0.00000 0.70052
|
|
73 9PY 0.00000 0.00000 1.16137 -0.70052 0.00000
|
|
74 9PZ -0.94154 0.00000 0.00000 0.00000 0.00000
|
|
75 10PX 0.00000 -1.70574 0.00000 0.00000 0.68745
|
|
76 10PY 0.00000 0.00000 1.70574 -0.68745 0.00000
|
|
77 10PZ -0.70782 0.00000 0.00000 0.00000 0.00000
|
|
78 11PX 0.00000 -0.25830 0.00000 0.00000 0.22642
|
|
79 11PY 0.00000 0.00000 0.25830 -0.22642 0.00000
|
|
80 11PZ 0.02378 0.00000 0.00000 0.00000 0.00000
|
|
81 12D 0 0.00438 0.00000 0.00000 0.00000 0.00000
|
|
82 12D+1 0.00000 0.18453 0.00000 0.00000 -0.15698
|
|
83 12D-1 0.00000 0.00000 -0.18453 0.15698 0.00000
|
|
84 12D+2 0.00000 0.00000 0.34578 -0.22898 0.00000
|
|
85 12D-2 0.00000 -0.34578 0.00000 0.00000 0.22898
|
|
86 13D 0 -0.42363 0.00000 0.00000 0.00000 0.00000
|
|
87 13D+1 0.00000 0.37885 0.00000 0.00000 0.00950
|
|
88 13D-1 0.00000 0.00000 -0.37885 -0.00950 0.00000
|
|
89 13D+2 0.00000 0.00000 0.41488 0.07312 0.00000
|
|
90 13D-2 0.00000 -0.41488 0.00000 0.00000 -0.07312
|
|
91 14D 0 -0.22097 0.00000 0.00000 0.00000 0.00000
|
|
92 14D+1 0.00000 0.19090 0.00000 0.00000 -0.15305
|
|
93 14D-1 0.00000 0.00000 -0.19090 0.15305 0.00000
|
|
94 14D+2 0.00000 0.00000 0.23801 -0.23218 0.00000
|
|
95 14D-2 0.00000 -0.23801 0.00000 0.00000 0.23218
|
|
96 15F 0 0.31235 0.00000 0.00000 0.00000 0.00000
|
|
97 15F+1 0.00000 -0.00978 0.00000 0.00000 -0.08010
|
|
98 15F-1 0.00000 0.00000 0.00978 0.08010 0.00000
|
|
99 15F+2 0.00000 0.00000 -0.08086 -0.11551 0.00000
|
|
100 15F-2 0.00000 0.08086 0.00000 0.00000 0.11551
|
|
101 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 15F-3 0.16221 0.00000 0.00000 0.00000 0.00000
|
|
103 16F 0 0.16169 0.00000 0.00000 0.00000 0.00000
|
|
104 16F+1 0.00000 0.17066 0.00000 0.00000 -0.25880
|
|
105 16F-1 0.00000 0.00000 -0.17066 0.25880 0.00000
|
|
106 16F+2 0.00000 0.00000 -0.22664 -0.02544 0.00000
|
|
107 16F-2 0.00000 0.22664 0.00000 0.00000 0.02544
|
|
108 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 16F-3 0.48973 0.00000 0.00000 0.00000 0.00000
|
|
110 17G 0 0.05086 0.00000 0.00000 0.00000 0.00000
|
|
111 17G+1 0.00000 -0.09036 0.00000 0.00000 0.05198
|
|
112 17G-1 0.00000 0.00000 0.09036 -0.05198 0.00000
|
|
113 17G+2 0.00000 0.00000 0.09678 0.01176 0.00000
|
|
114 17G-2 0.00000 -0.09678 0.00000 0.00000 -0.01176
|
|
115 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 17G-3 -0.24509 0.00000 0.00000 0.00000 0.00000
|
|
117 17G+4 0.00000 0.00000 -0.38702 0.40701 0.00000
|
|
118 17G-4 0.00000 -0.38702 0.00000 0.00000 0.40701
|
|
119 3 H 1S -0.13493 0.00000 0.12040 0.07891 0.00000
|
|
120 2S 0.21381 0.00000 -0.26035 -0.12772 0.00000
|
|
121 3S -1.56824 0.00000 2.04320 0.79414 0.00000
|
|
122 4S -0.21095 0.00000 0.45731 0.38519 0.00000
|
|
123 5PX 0.00000 -0.04269 0.00000 0.00000 -0.08419
|
|
124 5PY 0.05589 0.00000 -0.10613 -0.04950 0.00000
|
|
125 5PZ 0.02740 0.00000 -0.04805 -0.09872 0.00000
|
|
126 6PX 0.00000 -0.03689 0.00000 0.00000 -0.02661
|
|
127 6PY 0.10835 0.00000 -0.09887 -0.03205 0.00000
|
|
128 6PZ 0.03229 0.00000 -0.02698 0.00326 0.00000
|
|
129 7PX 0.00000 -0.19527 0.00000 0.00000 -0.26553
|
|
130 7PY 0.76638 0.00000 -0.95965 -0.37223 0.00000
|
|
131 7PZ 0.25006 0.00000 -0.42791 -0.37240 0.00000
|
|
132 8D 0 0.00865 0.00000 0.01044 0.02091 0.00000
|
|
133 8D+1 0.00000 0.05499 0.00000 0.00000 0.05152
|
|
134 8D-1 -0.04586 0.00000 0.05014 0.07832 0.00000
|
|
135 8D+2 0.04871 0.00000 -0.07724 -0.05347 0.00000
|
|
136 8D-2 0.00000 -0.00522 0.00000 0.00000 0.02264
|
|
137 9D 0 0.08165 0.00000 -0.05425 0.05430 0.00000
|
|
138 9D+1 0.00000 0.12088 0.00000 0.00000 0.11925
|
|
139 9D-1 -0.16064 0.00000 0.21440 0.22740 0.00000
|
|
140 9D+2 0.21201 0.00000 -0.30133 -0.14497 0.00000
|
|
141 9D-2 0.00000 0.10913 0.00000 0.00000 0.17316
|
|
142 10F 0 -0.16649 0.00000 0.04751 0.07542 0.00000
|
|
143 10F+1 0.00000 -0.20900 0.00000 0.00000 -0.14460
|
|
144 10F-1 0.05104 0.00000 0.00202 -0.15000 0.00000
|
|
145 10F+2 -0.23039 0.00000 0.30834 0.41608 0.00000
|
|
146 10F-2 0.00000 -0.31055 0.00000 0.00000 -0.29034
|
|
147 10F+3 0.00000 -0.06040 0.00000 0.00000 0.08949
|
|
148 10F-3 -0.31149 0.00000 0.36721 0.26375 0.00000
|
|
149 4 H 1S -0.13493 0.10427 -0.06020 -0.03946 0.06834
|
|
150 2S 0.21381 -0.22547 0.13018 0.06386 -0.11061
|
|
151 3S -1.56824 1.76946 -1.02160 -0.39707 0.68774
|
|
152 4S -0.21095 0.39604 -0.22865 -0.19259 0.33358
|
|
153 5PX -0.04840 0.06893 -0.06444 -0.05789 0.01608
|
|
154 5PY -0.02794 0.06444 0.00548 0.05077 0.05789
|
|
155 5PZ 0.02740 -0.04161 0.02402 0.04936 -0.08549
|
|
156 6PX -0.09383 0.06493 -0.05878 -0.02540 0.01738
|
|
157 6PY -0.05418 0.05878 0.00295 0.01195 0.02540
|
|
158 6PZ 0.03229 -0.02337 0.01349 -0.00163 0.00282
|
|
159 7PX -0.66371 0.67092 -0.50010 -0.27616 0.21279
|
|
160 7PY -0.38319 0.50010 -0.09346 0.10609 0.27616
|
|
161 7PZ 0.25006 -0.37058 0.21395 0.18620 -0.32251
|
|
162 8D 0 0.00865 0.00905 -0.00522 -0.01045 0.01811
|
|
163 8D+1 0.03972 -0.02386 0.04552 0.05622 -0.04586
|
|
164 8D-1 0.02293 -0.04552 -0.02871 -0.01906 -0.05622
|
|
165 8D+2 -0.02436 0.03571 -0.01540 -0.03035 0.01335
|
|
166 8D-2 -0.04218 0.05663 -0.03571 -0.01335 0.04576
|
|
167 9D 0 0.08165 -0.04698 0.02713 -0.02715 0.04702
|
|
168 9D+1 0.13912 -0.13058 0.14518 0.15010 -0.14073
|
|
169 9D-1 0.08032 -0.14518 -0.03706 -0.03259 -0.15010
|
|
170 9D+2 -0.10600 0.08323 -0.15718 -0.16611 -0.01221
|
|
171 9D-2 -0.18360 0.25328 -0.08323 0.01221 0.15201
|
|
172 10F 0 -0.16649 0.04114 -0.02375 -0.03771 0.06532
|
|
173 10F+1 -0.04420 -0.05377 -0.08962 -0.12757 0.07635
|
|
174 10F-1 -0.02552 0.08962 0.15726 0.07095 0.12757
|
|
175 10F+2 0.11519 0.00096 0.31000 0.32178 -0.05445
|
|
176 10F-2 0.19952 -0.30889 -0.00096 0.05445 -0.38465
|
|
177 10F+3 0.00000 0.03020 0.05231 -0.07750 -0.04475
|
|
178 10F-3 -0.31149 0.31801 -0.18360 -0.13188 0.22841
|
|
179 5 H 1S -0.13493 -0.10427 -0.06020 -0.03946 -0.06834
|
|
180 2S 0.21381 0.22547 0.13018 0.06386 0.11061
|
|
181 3S -1.56824 -1.76946 -1.02160 -0.39707 -0.68774
|
|
182 4S -0.21095 -0.39604 -0.22865 -0.19259 -0.33358
|
|
183 5PX 0.04840 0.06893 0.06444 0.05789 0.01608
|
|
184 5PY -0.02794 -0.06444 0.00548 0.05077 -0.05789
|
|
185 5PZ 0.02740 0.04161 0.02402 0.04936 0.08549
|
|
186 6PX 0.09383 0.06493 0.05878 0.02540 0.01738
|
|
187 6PY -0.05418 -0.05878 0.00295 0.01195 -0.02540
|
|
188 6PZ 0.03229 0.02337 0.01349 -0.00163 -0.00282
|
|
189 7PX 0.66371 0.67092 0.50010 0.27616 0.21279
|
|
190 7PY -0.38319 -0.50010 -0.09346 0.10609 -0.27616
|
|
191 7PZ 0.25006 0.37058 0.21395 0.18620 0.32251
|
|
192 8D 0 0.00865 -0.00905 -0.00522 -0.01045 -0.01811
|
|
193 8D+1 -0.03972 -0.02386 -0.04552 -0.05622 -0.04586
|
|
194 8D-1 0.02293 0.04552 -0.02871 -0.01906 0.05622
|
|
195 8D+2 -0.02436 -0.03571 -0.01540 -0.03035 -0.01335
|
|
196 8D-2 0.04218 0.05663 0.03571 0.01335 0.04576
|
|
197 9D 0 0.08165 0.04698 0.02713 -0.02715 -0.04702
|
|
198 9D+1 -0.13912 -0.13058 -0.14518 -0.15010 -0.14073
|
|
199 9D-1 0.08032 0.14518 -0.03706 -0.03259 0.15010
|
|
200 9D+2 -0.10600 -0.08323 -0.15718 -0.16611 0.01221
|
|
201 9D-2 0.18360 0.25328 0.08323 -0.01221 0.15201
|
|
202 10F 0 -0.16649 -0.04114 -0.02375 -0.03771 -0.06532
|
|
203 10F+1 0.04420 -0.05377 0.08962 0.12757 0.07635
|
|
204 10F-1 -0.02552 -0.08962 0.15726 0.07095 -0.12757
|
|
205 10F+2 0.11519 -0.00096 0.31000 0.32178 0.05445
|
|
206 10F-2 -0.19952 -0.30889 0.00096 -0.05445 -0.38465
|
|
207 10F+3 0.00000 0.03020 -0.05231 0.07750 -0.04475
|
|
208 10F-3 -0.31149 -0.31801 -0.18360 -0.13188 -0.22841
|
|
209 6 H 1S -0.13493 0.00000 0.12040 -0.07891 0.00000
|
|
210 2S 0.21381 0.00000 -0.26035 0.12772 0.00000
|
|
211 3S -1.56824 0.00000 2.04320 -0.79414 0.00000
|
|
212 4S -0.21095 0.00000 0.45731 -0.38519 0.00000
|
|
213 5PX 0.00000 0.04269 0.00000 0.00000 -0.08419
|
|
214 5PY -0.05589 0.00000 0.10613 -0.04950 0.00000
|
|
215 5PZ -0.02740 0.00000 0.04805 -0.09872 0.00000
|
|
216 6PX 0.00000 0.03689 0.00000 0.00000 -0.02661
|
|
217 6PY -0.10835 0.00000 0.09887 -0.03205 0.00000
|
|
218 6PZ -0.03229 0.00000 0.02698 0.00326 0.00000
|
|
219 7PX 0.00000 0.19527 0.00000 0.00000 -0.26553
|
|
220 7PY -0.76638 0.00000 0.95965 -0.37223 0.00000
|
|
221 7PZ -0.25006 0.00000 0.42791 -0.37240 0.00000
|
|
222 8D 0 0.00865 0.00000 0.01044 -0.02091 0.00000
|
|
223 8D+1 0.00000 0.05499 0.00000 0.00000 -0.05152
|
|
224 8D-1 -0.04586 0.00000 0.05014 -0.07832 0.00000
|
|
225 8D+2 0.04871 0.00000 -0.07724 0.05347 0.00000
|
|
226 8D-2 0.00000 -0.00522 0.00000 0.00000 -0.02264
|
|
227 9D 0 0.08165 0.00000 -0.05425 -0.05430 0.00000
|
|
228 9D+1 0.00000 0.12088 0.00000 0.00000 -0.11925
|
|
229 9D-1 -0.16064 0.00000 0.21440 -0.22740 0.00000
|
|
230 9D+2 0.21201 0.00000 -0.30133 0.14497 0.00000
|
|
231 9D-2 0.00000 0.10913 0.00000 0.00000 -0.17316
|
|
232 10F 0 0.16649 0.00000 -0.04751 0.07542 0.00000
|
|
233 10F+1 0.00000 0.20900 0.00000 0.00000 -0.14460
|
|
234 10F-1 -0.05104 0.00000 -0.00202 -0.15000 0.00000
|
|
235 10F+2 0.23039 0.00000 -0.30834 0.41608 0.00000
|
|
236 10F-2 0.00000 0.31055 0.00000 0.00000 -0.29034
|
|
237 10F+3 0.00000 0.06040 0.00000 0.00000 0.08949
|
|
238 10F-3 0.31149 0.00000 -0.36721 0.26375 0.00000
|
|
239 7 H 1S -0.13493 -0.10427 -0.06020 0.03946 0.06834
|
|
240 2S 0.21381 0.22547 0.13018 -0.06386 -0.11061
|
|
241 3S -1.56824 -1.76946 -1.02160 0.39707 0.68774
|
|
242 4S -0.21095 -0.39604 -0.22865 0.19259 0.33358
|
|
243 5PX -0.04840 -0.06893 -0.06444 0.05789 0.01608
|
|
244 5PY 0.02794 0.06444 -0.00548 0.05077 -0.05789
|
|
245 5PZ -0.02740 -0.04161 -0.02402 0.04936 0.08549
|
|
246 6PX -0.09383 -0.06493 -0.05878 0.02540 0.01738
|
|
247 6PY 0.05418 0.05878 -0.00295 0.01195 -0.02540
|
|
248 6PZ -0.03229 -0.02337 -0.01349 -0.00163 -0.00282
|
|
249 7PX -0.66371 -0.67092 -0.50010 0.27616 0.21279
|
|
250 7PY 0.38319 0.50010 0.09346 0.10609 -0.27616
|
|
251 7PZ -0.25006 -0.37058 -0.21395 0.18620 0.32251
|
|
252 8D 0 0.00865 -0.00905 -0.00522 0.01045 0.01811
|
|
253 8D+1 -0.03972 -0.02386 -0.04552 0.05622 0.04586
|
|
254 8D-1 0.02293 0.04552 -0.02871 0.01906 -0.05622
|
|
255 8D+2 -0.02436 -0.03571 -0.01540 0.03035 0.01335
|
|
256 8D-2 0.04218 0.05663 0.03571 -0.01335 -0.04576
|
|
257 9D 0 0.08165 0.04698 0.02713 0.02715 0.04702
|
|
258 9D+1 -0.13912 -0.13058 -0.14518 0.15010 0.14073
|
|
259 9D-1 0.08032 0.14518 -0.03706 0.03259 -0.15010
|
|
260 9D+2 -0.10600 -0.08323 -0.15718 0.16611 -0.01221
|
|
261 9D-2 0.18360 0.25328 0.08323 0.01221 -0.15201
|
|
262 10F 0 0.16649 0.04114 0.02375 -0.03771 -0.06532
|
|
263 10F+1 -0.04420 0.05377 -0.08962 0.12757 0.07635
|
|
264 10F-1 0.02552 0.08962 -0.15726 0.07095 -0.12757
|
|
265 10F+2 -0.11519 0.00096 -0.31000 0.32178 0.05445
|
|
266 10F-2 0.19952 0.30889 -0.00096 -0.05445 -0.38465
|
|
267 10F+3 0.00000 -0.03020 0.05231 0.07750 -0.04475
|
|
268 10F-3 0.31149 0.31801 0.18360 -0.13188 -0.22841
|
|
269 8 H 1S -0.13493 0.10427 -0.06020 0.03946 -0.06834
|
|
270 2S 0.21381 -0.22547 0.13018 -0.06386 0.11061
|
|
271 3S -1.56824 1.76946 -1.02160 0.39707 -0.68774
|
|
272 4S -0.21095 0.39604 -0.22865 0.19259 -0.33358
|
|
273 5PX 0.04840 -0.06893 0.06444 -0.05789 0.01608
|
|
274 5PY 0.02794 -0.06444 -0.00548 0.05077 0.05789
|
|
275 5PZ -0.02740 0.04161 -0.02402 0.04936 -0.08549
|
|
276 6PX 0.09383 -0.06493 0.05878 -0.02540 0.01738
|
|
277 6PY 0.05418 -0.05878 -0.00295 0.01195 0.02540
|
|
278 6PZ -0.03229 0.02337 -0.01349 -0.00163 0.00282
|
|
279 7PX 0.66371 -0.67092 0.50010 -0.27616 0.21279
|
|
280 7PY 0.38319 -0.50010 0.09346 0.10609 0.27616
|
|
281 7PZ -0.25006 0.37058 -0.21395 0.18620 -0.32251
|
|
282 8D 0 0.00865 0.00905 -0.00522 0.01045 -0.01811
|
|
283 8D+1 0.03972 -0.02386 0.04552 -0.05622 0.04586
|
|
284 8D-1 0.02293 -0.04552 -0.02871 0.01906 0.05622
|
|
285 8D+2 -0.02436 0.03571 -0.01540 0.03035 -0.01335
|
|
286 8D-2 -0.04218 0.05663 -0.03571 0.01335 -0.04576
|
|
287 9D 0 0.08165 -0.04698 0.02713 0.02715 -0.04702
|
|
288 9D+1 0.13912 -0.13058 0.14518 -0.15010 0.14073
|
|
289 9D-1 0.08032 -0.14518 -0.03706 0.03259 0.15010
|
|
290 9D+2 -0.10600 0.08323 -0.15718 0.16611 0.01221
|
|
291 9D-2 -0.18360 0.25328 -0.08323 -0.01221 -0.15201
|
|
292 10F 0 0.16649 -0.04114 0.02375 -0.03771 0.06532
|
|
293 10F+1 0.04420 0.05377 0.08962 -0.12757 0.07635
|
|
294 10F-1 0.02552 -0.08962 -0.15726 0.07095 0.12757
|
|
295 10F+2 -0.11519 -0.00096 -0.31000 0.32178 -0.05445
|
|
296 10F-2 -0.19952 0.30889 0.00096 0.05445 -0.38465
|
|
297 10F+3 0.00000 -0.03020 -0.05231 -0.07750 -0.04475
|
|
298 10F-3 0.31149 -0.31801 0.18360 -0.13188 0.22841
|
|
231 232 233 234 235
|
|
(EG)--V (EG)--V (EU)--V (EU)--V (A1U)--V
|
|
Eigenvalues -- 6.87361 6.87361 6.98264 6.98264 7.04840
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX -0.27186 0.00000 -0.16919 0.00000 0.00000
|
|
8 7PY 0.00000 0.27186 0.00000 0.16919 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX -0.33711 0.00000 -0.19348 0.00000 0.00000
|
|
11 8PY 0.00000 0.33711 0.00000 0.19348 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.56186 0.00000 0.41835 0.00000 0.00000
|
|
14 9PY 0.00000 -0.56186 0.00000 -0.41835 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.53303 0.00000 0.91957 0.00000 0.00000
|
|
17 10PY 0.00000 -0.53303 0.00000 -0.91957 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX -0.14063 0.00000 0.04963 0.00000 0.00000
|
|
20 11PY 0.00000 0.14063 0.00000 -0.04963 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.57967 0.00000 0.21819 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.57967 0.00000 -0.21819 0.00000
|
|
25 12D+2 0.00000 0.19824 0.00000 0.29935 0.00000
|
|
26 12D-2 -0.19824 0.00000 -0.29935 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.62961 0.00000 0.42347 0.00000 0.00000
|
|
29 13D-1 0.00000 -0.62961 0.00000 -0.42347 0.00000
|
|
30 13D+2 0.00000 0.51466 0.00000 0.34817 0.00000
|
|
31 13D-2 -0.51466 0.00000 -0.34817 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.01403 0.00000 0.07196 0.00000 0.00000
|
|
34 14D-1 0.00000 -0.01403 0.00000 -0.07196 0.00000
|
|
35 14D+2 0.00000 -0.06494 0.00000 -0.01262 0.00000
|
|
36 14D-2 0.06494 0.00000 0.01262 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 -0.16637 0.00000 -0.08190 0.00000 0.00000
|
|
39 15F-1 0.00000 0.16637 0.00000 0.08190 0.00000
|
|
40 15F+2 0.00000 0.24976 0.00000 -0.03167 0.00000
|
|
41 15F-2 -0.24976 0.00000 0.03167 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.21240
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.38970 0.00000 0.30573 0.00000 0.00000
|
|
46 16F-1 0.00000 -0.38970 0.00000 -0.30573 0.00000
|
|
47 16F+2 0.00000 0.40062 0.00000 0.38542 0.00000
|
|
48 16F-2 -0.40062 0.00000 -0.38542 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.63752
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 -0.03328 0.00000 0.07594 0.00000 0.00000
|
|
53 17G-1 0.00000 0.03328 0.00000 -0.07594 0.00000
|
|
54 17G+2 0.00000 0.28294 0.00000 0.44433 0.00000
|
|
55 17G-2 -0.28294 0.00000 -0.44433 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.40016
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.11172 0.00000 -0.11330 0.00000
|
|
59 17G-4 0.11172 0.00000 -0.11330 0.00000 0.00000
|
|
60 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 7PX 0.27186 0.00000 -0.16919 0.00000 0.00000
|
|
67 7PY 0.00000 -0.27186 0.00000 0.16919 0.00000
|
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 8PX 0.33711 0.00000 -0.19348 0.00000 0.00000
|
|
70 8PY 0.00000 -0.33711 0.00000 0.19348 0.00000
|
|
71 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 9PX -0.56186 0.00000 0.41835 0.00000 0.00000
|
|
73 9PY 0.00000 0.56186 0.00000 -0.41835 0.00000
|
|
74 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 10PX -0.53303 0.00000 0.91957 0.00000 0.00000
|
|
76 10PY 0.00000 0.53303 0.00000 -0.91957 0.00000
|
|
77 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 11PX 0.14063 0.00000 0.04963 0.00000 0.00000
|
|
79 11PY 0.00000 -0.14063 0.00000 -0.04963 0.00000
|
|
80 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 12D+1 0.57967 0.00000 -0.21819 0.00000 0.00000
|
|
83 12D-1 0.00000 -0.57967 0.00000 0.21819 0.00000
|
|
84 12D+2 0.00000 0.19824 0.00000 -0.29935 0.00000
|
|
85 12D-2 -0.19824 0.00000 0.29935 0.00000 0.00000
|
|
86 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 13D+1 0.62961 0.00000 -0.42347 0.00000 0.00000
|
|
88 13D-1 0.00000 -0.62961 0.00000 0.42347 0.00000
|
|
89 13D+2 0.00000 0.51466 0.00000 -0.34817 0.00000
|
|
90 13D-2 -0.51466 0.00000 0.34817 0.00000 0.00000
|
|
91 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14D+1 0.01403 0.00000 -0.07196 0.00000 0.00000
|
|
93 14D-1 0.00000 -0.01403 0.00000 0.07196 0.00000
|
|
94 14D+2 0.00000 -0.06494 0.00000 0.01262 0.00000
|
|
95 14D-2 0.06494 0.00000 -0.01262 0.00000 0.00000
|
|
96 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 15F+1 0.16637 0.00000 -0.08190 0.00000 0.00000
|
|
98 15F-1 0.00000 -0.16637 0.00000 0.08190 0.00000
|
|
99 15F+2 0.00000 -0.24976 0.00000 -0.03167 0.00000
|
|
100 15F-2 0.24976 0.00000 0.03167 0.00000 0.00000
|
|
101 15F+3 0.00000 0.00000 0.00000 0.00000 0.21240
|
|
102 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 16F+1 -0.38970 0.00000 0.30573 0.00000 0.00000
|
|
105 16F-1 0.00000 0.38970 0.00000 -0.30573 0.00000
|
|
106 16F+2 0.00000 -0.40062 0.00000 0.38542 0.00000
|
|
107 16F-2 0.40062 0.00000 -0.38542 0.00000 0.00000
|
|
108 16F+3 0.00000 0.00000 0.00000 0.00000 0.63752
|
|
109 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 17G+1 -0.03328 0.00000 -0.07594 0.00000 0.00000
|
|
112 17G-1 0.00000 0.03328 0.00000 0.07594 0.00000
|
|
113 17G+2 0.00000 0.28294 0.00000 -0.44433 0.00000
|
|
114 17G-2 -0.28294 0.00000 0.44433 0.00000 0.00000
|
|
115 17G+3 0.00000 0.00000 0.00000 0.00000 -0.40016
|
|
116 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 17G+4 0.00000 0.11172 0.00000 0.11330 0.00000
|
|
118 17G-4 0.11172 0.00000 0.11330 0.00000 0.00000
|
|
119 3 H 1S 0.00000 0.13280 0.00000 0.04738 0.00000
|
|
120 2S 0.00000 -0.21300 0.00000 -0.15341 0.00000
|
|
121 3S 0.00000 1.35389 0.00000 1.18640 0.00000
|
|
122 4S 0.00000 0.08181 0.00000 0.19419 0.00000
|
|
123 5PX 0.07925 0.00000 0.01866 0.00000 0.23611
|
|
124 5PY 0.00000 -0.07316 0.00000 -0.11304 0.00000
|
|
125 5PZ 0.00000 0.15402 0.00000 0.14711 0.00000
|
|
126 6PX -0.01263 0.00000 -0.02777 0.00000 -0.07891
|
|
127 6PY 0.00000 -0.08688 0.00000 -0.04019 0.00000
|
|
128 6PZ 0.00000 -0.08653 0.00000 -0.04196 0.00000
|
|
129 7PX 0.12761 0.00000 0.00876 0.00000 0.37826
|
|
130 7PY 0.00000 -0.61374 0.00000 -0.56726 0.00000
|
|
131 7PZ 0.00000 0.22951 0.00000 0.03969 0.00000
|
|
132 8D 0 0.00000 -0.06834 0.00000 -0.00016 0.00000
|
|
133 8D+1 0.00436 0.00000 0.03221 0.00000 -0.04342
|
|
134 8D-1 0.00000 -0.08617 0.00000 -0.06423 0.00000
|
|
135 8D+2 0.00000 -0.02007 0.00000 -0.05012 0.00000
|
|
136 8D-2 -0.03715 0.00000 -0.04130 0.00000 -0.08310
|
|
137 9D 0 0.00000 -0.22980 0.00000 -0.14678 0.00000
|
|
138 9D+1 -0.00166 0.00000 0.07490 0.00000 -0.08351
|
|
139 9D-1 0.00000 -0.16647 0.00000 -0.15051 0.00000
|
|
140 9D+2 0.00000 -0.19532 0.00000 -0.23354 0.00000
|
|
141 9D-2 -0.11882 0.00000 -0.04763 0.00000 -0.28513
|
|
142 10F 0 0.00000 -0.10939 0.00000 -0.21808 0.00000
|
|
143 10F+1 -0.04740 0.00000 -0.15674 0.00000 -0.06799
|
|
144 10F-1 0.00000 0.39664 0.00000 0.23940 0.00000
|
|
145 10F+2 0.00000 -0.33117 0.00000 -0.22935 0.00000
|
|
146 10F-2 -0.03854 0.00000 -0.21396 0.00000 0.20921
|
|
147 10F+3 -0.22411 0.00000 -0.23044 0.00000 -0.35468
|
|
148 10F-3 0.00000 0.16292 0.00000 0.32879 0.00000
|
|
149 4 H 1S 0.11500 -0.06640 0.04103 -0.02369 0.00000
|
|
150 2S -0.18447 0.10650 -0.13285 0.07670 0.00000
|
|
151 3S 1.17250 -0.67694 1.02746 -0.59320 0.00000
|
|
152 4S 0.07085 -0.04090 0.16817 -0.09710 0.00000
|
|
153 5PX 0.07468 0.00264 0.08944 -0.04086 -0.11806
|
|
154 5PY -0.00264 -0.07773 0.04086 -0.04226 0.20448
|
|
155 5PZ 0.13339 -0.07701 0.12740 -0.07355 0.00000
|
|
156 6PX 0.06200 -0.04309 0.02320 -0.02943 0.03946
|
|
157 6PY 0.04309 -0.01224 0.02943 0.01078 -0.06834
|
|
158 6PZ -0.07494 0.04326 -0.03634 0.02098 0.00000
|
|
159 7PX 0.49221 -0.21050 0.42764 -0.24184 -0.18913
|
|
160 7PY 0.21050 -0.24914 0.24184 -0.14838 0.32758
|
|
161 7PZ 0.19877 -0.11476 0.03437 -0.01984 0.00000
|
|
162 8D 0 -0.05918 0.03417 -0.00014 0.00008 0.00000
|
|
163 8D+1 0.06572 -0.03542 0.05623 -0.01387 0.02171
|
|
164 8D-1 0.03542 -0.02481 0.01387 -0.04022 -0.03760
|
|
165 8D+2 0.02478 0.02284 0.03959 0.01845 -0.07197
|
|
166 8D-2 0.00576 -0.02478 0.02727 -0.03959 0.04155
|
|
167 9D 0 -0.19901 0.11490 -0.12711 0.07339 0.00000
|
|
168 9D+1 0.12444 -0.07280 0.13161 -0.03274 0.04176
|
|
169 9D-1 0.07280 -0.04037 0.03274 -0.09380 -0.07232
|
|
170 9D+2 0.13602 0.04028 0.12175 -0.02266 -0.24693
|
|
171 9D-2 0.11678 -0.13602 0.16325 -0.12175 0.14256
|
|
172 10F 0 -0.09473 0.05469 -0.18886 0.10904 0.00000
|
|
173 10F+1 -0.30933 0.15123 -0.21874 0.03579 0.03399
|
|
174 10F-1 -0.15123 0.13471 -0.03579 0.17741 -0.05888
|
|
175 10F+2 0.16009 -0.05389 0.19196 0.10313 0.18118
|
|
176 10F-2 0.23875 -0.16009 0.11852 -0.19196 -0.10460
|
|
177 10F+3 0.11206 0.19409 0.11522 0.19957 -0.35468
|
|
178 10F-3 0.14109 -0.08146 0.28474 -0.16440 0.00000
|
|
179 5 H 1S -0.11500 -0.06640 -0.04103 -0.02369 0.00000
|
|
180 2S 0.18447 0.10650 0.13285 0.07670 0.00000
|
|
181 3S -1.17250 -0.67694 -1.02746 -0.59320 0.00000
|
|
182 4S -0.07085 -0.04090 -0.16817 -0.09710 0.00000
|
|
183 5PX 0.07468 -0.00264 0.08944 0.04086 -0.11806
|
|
184 5PY 0.00264 -0.07773 -0.04086 -0.04226 -0.20448
|
|
185 5PZ -0.13339 -0.07701 -0.12740 -0.07355 0.00000
|
|
186 6PX 0.06200 0.04309 0.02320 0.02943 0.03946
|
|
187 6PY -0.04309 -0.01224 -0.02943 0.01078 0.06834
|
|
188 6PZ 0.07494 0.04326 0.03634 0.02098 0.00000
|
|
189 7PX 0.49221 0.21050 0.42764 0.24184 -0.18913
|
|
190 7PY -0.21050 -0.24914 -0.24184 -0.14838 -0.32758
|
|
191 7PZ -0.19877 -0.11476 -0.03437 -0.01984 0.00000
|
|
192 8D 0 0.05918 0.03417 0.00014 0.00008 0.00000
|
|
193 8D+1 0.06572 0.03542 0.05623 0.01387 0.02171
|
|
194 8D-1 -0.03542 -0.02481 -0.01387 -0.04022 0.03760
|
|
195 8D+2 -0.02478 0.02284 -0.03959 0.01845 0.07197
|
|
196 8D-2 0.00576 0.02478 0.02727 0.03959 0.04155
|
|
197 9D 0 0.19901 0.11490 0.12711 0.07339 0.00000
|
|
198 9D+1 0.12444 0.07280 0.13161 0.03274 0.04176
|
|
199 9D-1 -0.07280 -0.04037 -0.03274 -0.09380 0.07232
|
|
200 9D+2 -0.13602 0.04028 -0.12175 -0.02266 0.24693
|
|
201 9D-2 0.11678 0.13602 0.16325 0.12175 0.14256
|
|
202 10F 0 0.09473 0.05469 0.18886 0.10904 0.00000
|
|
203 10F+1 -0.30933 -0.15123 -0.21874 -0.03579 0.03399
|
|
204 10F-1 0.15123 0.13471 0.03579 0.17741 0.05888
|
|
205 10F+2 -0.16009 -0.05389 -0.19196 0.10313 -0.18118
|
|
206 10F-2 0.23875 0.16009 0.11852 0.19196 -0.10460
|
|
207 10F+3 0.11206 -0.19409 0.11522 -0.19957 -0.35468
|
|
208 10F-3 -0.14109 -0.08146 -0.28474 -0.16440 0.00000
|
|
209 6 H 1S 0.00000 0.13280 0.00000 -0.04738 0.00000
|
|
210 2S 0.00000 -0.21300 0.00000 0.15341 0.00000
|
|
211 3S 0.00000 1.35389 0.00000 -1.18640 0.00000
|
|
212 4S 0.00000 0.08181 0.00000 -0.19419 0.00000
|
|
213 5PX -0.07925 0.00000 0.01866 0.00000 0.23611
|
|
214 5PY 0.00000 0.07316 0.00000 -0.11304 0.00000
|
|
215 5PZ 0.00000 -0.15402 0.00000 0.14711 0.00000
|
|
216 6PX 0.01263 0.00000 -0.02777 0.00000 -0.07891
|
|
217 6PY 0.00000 0.08688 0.00000 -0.04019 0.00000
|
|
218 6PZ 0.00000 0.08653 0.00000 -0.04196 0.00000
|
|
219 7PX -0.12761 0.00000 0.00876 0.00000 0.37826
|
|
220 7PY 0.00000 0.61374 0.00000 -0.56726 0.00000
|
|
221 7PZ 0.00000 -0.22951 0.00000 0.03969 0.00000
|
|
222 8D 0 0.00000 -0.06834 0.00000 0.00016 0.00000
|
|
223 8D+1 0.00436 0.00000 -0.03221 0.00000 0.04342
|
|
224 8D-1 0.00000 -0.08617 0.00000 0.06423 0.00000
|
|
225 8D+2 0.00000 -0.02007 0.00000 0.05012 0.00000
|
|
226 8D-2 -0.03715 0.00000 0.04130 0.00000 0.08310
|
|
227 9D 0 0.00000 -0.22980 0.00000 0.14678 0.00000
|
|
228 9D+1 -0.00166 0.00000 -0.07490 0.00000 0.08351
|
|
229 9D-1 0.00000 -0.16647 0.00000 0.15051 0.00000
|
|
230 9D+2 0.00000 -0.19532 0.00000 0.23354 0.00000
|
|
231 9D-2 -0.11882 0.00000 0.04763 0.00000 0.28513
|
|
232 10F 0 0.00000 0.10939 0.00000 -0.21808 0.00000
|
|
233 10F+1 0.04740 0.00000 -0.15674 0.00000 -0.06799
|
|
234 10F-1 0.00000 -0.39664 0.00000 0.23940 0.00000
|
|
235 10F+2 0.00000 0.33117 0.00000 -0.22935 0.00000
|
|
236 10F-2 0.03854 0.00000 -0.21396 0.00000 0.20921
|
|
237 10F+3 0.22411 0.00000 -0.23044 0.00000 -0.35468
|
|
238 10F-3 0.00000 -0.16292 0.00000 0.32879 0.00000
|
|
239 7 H 1S -0.11500 -0.06640 0.04103 0.02369 0.00000
|
|
240 2S 0.18447 0.10650 -0.13285 -0.07670 0.00000
|
|
241 3S -1.17250 -0.67694 1.02746 0.59320 0.00000
|
|
242 4S -0.07085 -0.04090 0.16817 0.09710 0.00000
|
|
243 5PX -0.07468 0.00264 0.08944 0.04086 -0.11806
|
|
244 5PY -0.00264 0.07773 -0.04086 -0.04226 -0.20448
|
|
245 5PZ 0.13339 0.07701 -0.12740 -0.07355 0.00000
|
|
246 6PX -0.06200 -0.04309 0.02320 0.02943 0.03946
|
|
247 6PY 0.04309 0.01224 -0.02943 0.01078 0.06834
|
|
248 6PZ -0.07494 -0.04326 0.03634 0.02098 0.00000
|
|
249 7PX -0.49221 -0.21050 0.42764 0.24184 -0.18913
|
|
250 7PY 0.21050 0.24914 -0.24184 -0.14838 -0.32758
|
|
251 7PZ 0.19877 0.11476 -0.03437 -0.01984 0.00000
|
|
252 8D 0 0.05918 0.03417 -0.00014 -0.00008 0.00000
|
|
253 8D+1 0.06572 0.03542 -0.05623 -0.01387 -0.02171
|
|
254 8D-1 -0.03542 -0.02481 0.01387 0.04022 -0.03760
|
|
255 8D+2 -0.02478 0.02284 0.03959 -0.01845 -0.07197
|
|
256 8D-2 0.00576 0.02478 -0.02727 -0.03959 -0.04155
|
|
257 9D 0 0.19901 0.11490 -0.12711 -0.07339 0.00000
|
|
258 9D+1 0.12444 0.07280 -0.13161 -0.03274 -0.04176
|
|
259 9D-1 -0.07280 -0.04037 0.03274 0.09380 -0.07232
|
|
260 9D+2 -0.13602 0.04028 0.12175 0.02266 -0.24693
|
|
261 9D-2 0.11678 0.13602 -0.16325 -0.12175 -0.14256
|
|
262 10F 0 -0.09473 -0.05469 0.18886 0.10904 0.00000
|
|
263 10F+1 0.30933 0.15123 -0.21874 -0.03579 0.03399
|
|
264 10F-1 -0.15123 -0.13471 0.03579 0.17741 0.05888
|
|
265 10F+2 0.16009 0.05389 -0.19196 0.10313 -0.18118
|
|
266 10F-2 -0.23875 -0.16009 0.11852 0.19196 -0.10460
|
|
267 10F+3 -0.11206 0.19409 0.11522 -0.19957 -0.35468
|
|
268 10F-3 0.14109 0.08146 -0.28474 -0.16440 0.00000
|
|
269 8 H 1S 0.11500 -0.06640 -0.04103 0.02369 0.00000
|
|
270 2S -0.18447 0.10650 0.13285 -0.07670 0.00000
|
|
271 3S 1.17250 -0.67694 -1.02746 0.59320 0.00000
|
|
272 4S 0.07085 -0.04090 -0.16817 0.09710 0.00000
|
|
273 5PX -0.07468 -0.00264 0.08944 -0.04086 -0.11806
|
|
274 5PY 0.00264 0.07773 0.04086 -0.04226 0.20448
|
|
275 5PZ -0.13339 0.07701 0.12740 -0.07355 0.00000
|
|
276 6PX -0.06200 0.04309 0.02320 -0.02943 0.03946
|
|
277 6PY -0.04309 0.01224 0.02943 0.01078 -0.06834
|
|
278 6PZ 0.07494 -0.04326 -0.03634 0.02098 0.00000
|
|
279 7PX -0.49221 0.21050 0.42764 -0.24184 -0.18913
|
|
280 7PY -0.21050 0.24914 0.24184 -0.14838 0.32758
|
|
281 7PZ -0.19877 0.11476 0.03437 -0.01984 0.00000
|
|
282 8D 0 -0.05918 0.03417 0.00014 -0.00008 0.00000
|
|
283 8D+1 0.06572 -0.03542 -0.05623 0.01387 -0.02171
|
|
284 8D-1 0.03542 -0.02481 -0.01387 0.04022 0.03760
|
|
285 8D+2 0.02478 0.02284 -0.03959 -0.01845 0.07197
|
|
286 8D-2 0.00576 -0.02478 -0.02727 0.03959 -0.04155
|
|
287 9D 0 -0.19901 0.11490 0.12711 -0.07339 0.00000
|
|
288 9D+1 0.12444 -0.07280 -0.13161 0.03274 -0.04176
|
|
289 9D-1 0.07280 -0.04037 -0.03274 0.09380 0.07232
|
|
290 9D+2 0.13602 0.04028 -0.12175 0.02266 0.24693
|
|
291 9D-2 0.11678 -0.13602 -0.16325 0.12175 -0.14256
|
|
292 10F 0 0.09473 -0.05469 -0.18886 0.10904 0.00000
|
|
293 10F+1 0.30933 -0.15123 -0.21874 0.03579 0.03399
|
|
294 10F-1 0.15123 -0.13471 -0.03579 0.17741 -0.05888
|
|
295 10F+2 -0.16009 0.05389 0.19196 0.10313 0.18118
|
|
296 10F-2 -0.23875 0.16009 0.11852 -0.19196 -0.10460
|
|
297 10F+3 -0.11206 -0.19409 0.11522 0.19957 -0.35468
|
|
298 10F-3 -0.14109 0.08146 0.28474 -0.16440 0.00000
|
|
236 237 238 239 240
|
|
(A2G)--V (A1G)--V (A2U)--V (EG)--V (EG)--V
|
|
Eigenvalues -- 7.08982 7.25812 7.59351 7.60045 7.60045
|
|
1 1 Si 1S 0.00000 -0.00454 -0.01462 0.00000 0.00000
|
|
2 2S 0.00000 -0.03582 -0.15616 0.00000 0.00000
|
|
3 3S 0.00000 -0.09061 -0.23750 0.00000 0.00000
|
|
4 4S 0.00000 -3.51620 -2.93033 0.00000 0.00000
|
|
5 5S 0.00000 9.70474 8.52369 0.00000 0.00000
|
|
6 6S 0.00000 1.35658 2.05323 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 -1.04670 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 1.04670
|
|
9 7PZ 0.00000 -1.56518 -1.48712 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 -1.22489 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 1.22489
|
|
12 8PZ 0.00000 -1.81772 -1.75321 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 1.99309 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 -1.99309
|
|
15 9PZ 0.00000 3.26613 2.70426 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 3.95451 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 -3.95451
|
|
18 10PZ 0.00000 1.70995 0.55842 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.38584 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 -0.38584
|
|
21 11PZ 0.00000 -0.08261 -0.22922 0.00000 0.00000
|
|
22 12D 0 0.00000 0.18543 0.11177 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.40984 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.40984
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.88183
|
|
26 12D-2 0.00000 0.00000 0.00000 -0.88183 0.00000
|
|
27 13D 0 0.00000 -1.30336 -1.21769 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 1.25075 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 -1.25075
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 1.71782
|
|
31 13D-2 0.00000 0.00000 0.00000 -1.71782 0.00000
|
|
32 14D 0 0.00000 0.02377 0.25754 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 -0.14795 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.14795
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.23609
|
|
36 14D-2 0.00000 0.00000 0.00000 0.23609 0.00000
|
|
37 15F 0 0.00000 -1.25696 -0.50569 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 -0.14299 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.14299
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.50391
|
|
41 15F-2 0.00000 0.00000 0.00000 -0.50391 0.00000
|
|
42 15F+3 0.14878 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 -0.98785 -0.76278 0.00000 0.00000
|
|
44 16F 0 0.00000 -0.26328 -0.13897 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 -0.16706 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.16706
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.10377
|
|
48 16F-2 0.00000 0.00000 0.00000 -0.10377 0.00000
|
|
49 16F+3 0.63329 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 -0.39380 -0.31879 0.00000 0.00000
|
|
51 17G 0 0.00000 0.07259 -0.36973 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 -0.14417 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.14417
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 -0.08383
|
|
55 17G-2 0.00000 0.00000 0.00000 0.08383 0.00000
|
|
56 17G+3 0.44032 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 -0.38983 -0.31575 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 -0.20325
|
|
59 17G-4 0.00000 0.00000 0.00000 -0.20325 0.00000
|
|
60 2 Si 1S 0.00000 -0.00454 0.01462 0.00000 0.00000
|
|
61 2S 0.00000 -0.03582 0.15616 0.00000 0.00000
|
|
62 3S 0.00000 -0.09061 0.23750 0.00000 0.00000
|
|
63 4S 0.00000 -3.51620 2.93033 0.00000 0.00000
|
|
64 5S 0.00000 9.70474 -8.52369 0.00000 0.00000
|
|
65 6S 0.00000 1.35658 -2.05323 0.00000 0.00000
|
|
66 7PX 0.00000 0.00000 0.00000 1.04670 0.00000
|
|
67 7PY 0.00000 0.00000 0.00000 0.00000 -1.04670
|
|
68 7PZ 0.00000 1.56518 -1.48712 0.00000 0.00000
|
|
69 8PX 0.00000 0.00000 0.00000 1.22489 0.00000
|
|
70 8PY 0.00000 0.00000 0.00000 0.00000 -1.22489
|
|
71 8PZ 0.00000 1.81772 -1.75321 0.00000 0.00000
|
|
72 9PX 0.00000 0.00000 0.00000 -1.99309 0.00000
|
|
73 9PY 0.00000 0.00000 0.00000 0.00000 1.99309
|
|
74 9PZ 0.00000 -3.26613 2.70426 0.00000 0.00000
|
|
75 10PX 0.00000 0.00000 0.00000 -3.95451 0.00000
|
|
76 10PY 0.00000 0.00000 0.00000 0.00000 3.95451
|
|
77 10PZ 0.00000 -1.70995 0.55842 0.00000 0.00000
|
|
78 11PX 0.00000 0.00000 0.00000 -0.38584 0.00000
|
|
79 11PY 0.00000 0.00000 0.00000 0.00000 0.38584
|
|
80 11PZ 0.00000 0.08261 -0.22922 0.00000 0.00000
|
|
81 12D 0 0.00000 0.18543 -0.11177 0.00000 0.00000
|
|
82 12D+1 0.00000 0.00000 0.00000 0.40984 0.00000
|
|
83 12D-1 0.00000 0.00000 0.00000 0.00000 -0.40984
|
|
84 12D+2 0.00000 0.00000 0.00000 0.00000 0.88183
|
|
85 12D-2 0.00000 0.00000 0.00000 -0.88183 0.00000
|
|
86 13D 0 0.00000 -1.30336 1.21769 0.00000 0.00000
|
|
87 13D+1 0.00000 0.00000 0.00000 1.25075 0.00000
|
|
88 13D-1 0.00000 0.00000 0.00000 0.00000 -1.25075
|
|
89 13D+2 0.00000 0.00000 0.00000 0.00000 1.71782
|
|
90 13D-2 0.00000 0.00000 0.00000 -1.71782 0.00000
|
|
91 14D 0 0.00000 0.02377 -0.25754 0.00000 0.00000
|
|
92 14D+1 0.00000 0.00000 0.00000 -0.14795 0.00000
|
|
93 14D-1 0.00000 0.00000 0.00000 0.00000 0.14795
|
|
94 14D+2 0.00000 0.00000 0.00000 0.00000 -0.23609
|
|
95 14D-2 0.00000 0.00000 0.00000 0.23609 0.00000
|
|
96 15F 0 0.00000 1.25696 -0.50569 0.00000 0.00000
|
|
97 15F+1 0.00000 0.00000 0.00000 0.14299 0.00000
|
|
98 15F-1 0.00000 0.00000 0.00000 0.00000 -0.14299
|
|
99 15F+2 0.00000 0.00000 0.00000 0.00000 -0.50391
|
|
100 15F-2 0.00000 0.00000 0.00000 0.50391 0.00000
|
|
101 15F+3 -0.14878 0.00000 0.00000 0.00000 0.00000
|
|
102 15F-3 0.00000 0.98785 -0.76278 0.00000 0.00000
|
|
103 16F 0 0.00000 0.26328 -0.13897 0.00000 0.00000
|
|
104 16F+1 0.00000 0.00000 0.00000 0.16706 0.00000
|
|
105 16F-1 0.00000 0.00000 0.00000 0.00000 -0.16706
|
|
106 16F+2 0.00000 0.00000 0.00000 0.00000 -0.10377
|
|
107 16F-2 0.00000 0.00000 0.00000 0.10377 0.00000
|
|
108 16F+3 -0.63329 0.00000 0.00000 0.00000 0.00000
|
|
109 16F-3 0.00000 0.39380 -0.31879 0.00000 0.00000
|
|
110 17G 0 0.00000 0.07259 0.36973 0.00000 0.00000
|
|
111 17G+1 0.00000 0.00000 0.00000 -0.14417 0.00000
|
|
112 17G-1 0.00000 0.00000 0.00000 0.00000 0.14417
|
|
113 17G+2 0.00000 0.00000 0.00000 0.00000 -0.08383
|
|
114 17G-2 0.00000 0.00000 0.00000 0.08383 0.00000
|
|
115 17G+3 0.44032 0.00000 0.00000 0.00000 0.00000
|
|
116 17G-3 0.00000 -0.38983 0.31575 0.00000 0.00000
|
|
117 17G+4 0.00000 0.00000 0.00000 0.00000 -0.20325
|
|
118 17G-4 0.00000 0.00000 0.00000 -0.20325 0.00000
|
|
119 3 H 1S 0.00000 -0.25503 -0.04313 0.00000 0.68644
|
|
120 2S 0.00000 0.46023 0.19170 0.00000 -1.15679
|
|
121 3S 0.00000 -4.10449 -3.10145 0.00000 5.03956
|
|
122 4S 0.00000 -0.34617 -0.37449 0.00000 0.63272
|
|
123 5PX 0.26022 0.00000 0.00000 -0.19459 0.00000
|
|
124 5PY 0.00000 0.06864 0.20532 0.00000 0.06821
|
|
125 5PZ 0.00000 -0.08249 -0.22297 0.00000 -0.09797
|
|
126 6PX -0.08754 0.00000 0.00000 0.16319 0.00000
|
|
127 6PY 0.00000 0.16207 0.01466 0.00000 -0.30993
|
|
128 6PZ 0.00000 0.16741 0.21082 0.00000 -0.01141
|
|
129 7PX 0.34624 0.00000 0.00000 -0.13027 0.00000
|
|
130 7PY 0.00000 1.72636 1.39714 0.00000 -1.73646
|
|
131 7PZ 0.00000 0.36849 0.33747 0.00000 -0.84571
|
|
132 8D 0 0.00000 0.11129 -0.00832 0.00000 0.02898
|
|
133 8D+1 -0.01864 0.00000 0.00000 -0.03193 0.00000
|
|
134 8D-1 0.00000 0.04332 0.04725 0.00000 0.07315
|
|
135 8D+2 0.00000 0.03415 0.05074 0.00000 -0.05379
|
|
136 8D-2 -0.07901 0.00000 0.00000 0.09397 0.00000
|
|
137 9D 0 0.00000 0.17628 0.14980 0.00000 -0.05912
|
|
138 9D+1 -0.07385 0.00000 0.00000 0.02862 0.00000
|
|
139 9D-1 0.00000 -0.11982 -0.03395 0.00000 0.23225
|
|
140 9D+2 0.00000 0.26848 0.22434 0.00000 -0.21957
|
|
141 9D-2 -0.28742 0.00000 0.00000 0.05730 0.00000
|
|
142 10F 0 0.00000 0.02951 0.11748 0.00000 -0.05640
|
|
143 10F+1 -0.09482 0.00000 0.00000 0.01343 0.00000
|
|
144 10F-1 0.00000 -0.13453 -0.11921 0.00000 -0.10524
|
|
145 10F+2 0.00000 0.05322 0.10043 0.00000 -0.06566
|
|
146 10F-2 0.18864 0.00000 0.00000 -0.02450 0.00000
|
|
147 10F+3 -0.35637 0.00000 0.00000 0.08681 0.00000
|
|
148 10F-3 0.00000 0.03283 0.00584 0.00000 -0.13519
|
|
149 4 H 1S 0.00000 -0.25503 -0.04313 0.59447 -0.34322
|
|
150 2S 0.00000 0.46023 0.19170 -1.00181 0.57839
|
|
151 3S 0.00000 -4.10449 -3.10145 4.36438 -2.51978
|
|
152 4S 0.00000 -0.34617 -0.37449 0.54795 -0.31636
|
|
153 5PX -0.13011 -0.05945 -0.17782 -0.09980 -0.05473
|
|
154 5PY 0.22535 -0.03432 -0.10266 0.05473 0.16300
|
|
155 5PZ 0.00000 -0.08249 -0.22297 -0.08484 0.04899
|
|
156 6PX 0.04377 -0.14035 -0.01269 0.27325 -0.06354
|
|
157 6PY -0.07581 -0.08103 -0.00733 0.06354 -0.19988
|
|
158 6PZ 0.00000 0.16741 0.21082 -0.00988 0.00570
|
|
159 7PX -0.17312 -1.49507 -1.20996 1.26978 -0.80832
|
|
160 7PY 0.29986 -0.86318 -0.69857 0.80832 -0.33641
|
|
161 7PZ 0.00000 0.36849 0.33747 -0.73240 0.42285
|
|
162 8D 0 0.00000 0.11129 -0.00832 0.02510 -0.01449
|
|
163 8D+1 0.00932 -0.03752 -0.04092 -0.06284 0.01785
|
|
164 8D-1 -0.01615 -0.02166 -0.02363 -0.01785 0.04224
|
|
165 8D+2 -0.06842 -0.01707 -0.02537 -0.01740 -0.08392
|
|
166 8D-2 0.03950 -0.02957 -0.04395 0.06383 0.01740
|
|
167 9D 0 0.00000 0.17628 0.14980 -0.05120 0.02956
|
|
168 9D+1 0.03693 0.10377 0.02940 -0.16703 0.11296
|
|
169 9D-1 -0.06396 0.05991 0.01697 -0.11296 0.03660
|
|
170 9D+2 -0.24891 -0.13424 -0.11217 0.07027 -0.09787
|
|
171 9D-2 0.14371 -0.23251 -0.19429 0.17900 -0.07027
|
|
172 10F 0 0.00000 0.02951 0.11748 -0.04885 0.02820
|
|
173 10F+1 0.04741 0.11651 0.10324 0.08229 -0.03976
|
|
174 10F-1 -0.08211 0.06727 0.05960 0.03976 -0.03638
|
|
175 10F+2 0.16337 -0.02661 -0.05022 0.03904 0.00196
|
|
176 10F-2 -0.09432 -0.04609 -0.08698 0.04312 -0.03904
|
|
177 10F+3 -0.35637 0.00000 0.00000 -0.04340 -0.07518
|
|
178 10F-3 0.00000 0.03283 0.00584 -0.11707 0.06759
|
|
179 5 H 1S 0.00000 -0.25503 -0.04313 -0.59447 -0.34322
|
|
180 2S 0.00000 0.46023 0.19170 1.00181 0.57839
|
|
181 3S 0.00000 -4.10449 -3.10145 -4.36438 -2.51978
|
|
182 4S 0.00000 -0.34617 -0.37449 -0.54795 -0.31636
|
|
183 5PX -0.13011 0.05945 0.17782 -0.09980 0.05473
|
|
184 5PY -0.22535 -0.03432 -0.10266 -0.05473 0.16300
|
|
185 5PZ 0.00000 -0.08249 -0.22297 0.08484 0.04899
|
|
186 6PX 0.04377 0.14035 0.01269 0.27325 0.06354
|
|
187 6PY 0.07581 -0.08103 -0.00733 -0.06354 -0.19988
|
|
188 6PZ 0.00000 0.16741 0.21082 0.00988 0.00570
|
|
189 7PX -0.17312 1.49507 1.20996 1.26978 0.80832
|
|
190 7PY -0.29986 -0.86318 -0.69857 -0.80832 -0.33641
|
|
191 7PZ 0.00000 0.36849 0.33747 0.73240 0.42285
|
|
192 8D 0 0.00000 0.11129 -0.00832 -0.02510 -0.01449
|
|
193 8D+1 0.00932 0.03752 0.04092 -0.06284 -0.01785
|
|
194 8D-1 0.01615 -0.02166 -0.02363 0.01785 0.04224
|
|
195 8D+2 0.06842 -0.01707 -0.02537 0.01740 -0.08392
|
|
196 8D-2 0.03950 0.02957 0.04395 0.06383 -0.01740
|
|
197 9D 0 0.00000 0.17628 0.14980 0.05120 0.02956
|
|
198 9D+1 0.03693 -0.10377 -0.02940 -0.16703 -0.11296
|
|
199 9D-1 0.06396 0.05991 0.01697 0.11296 0.03660
|
|
200 9D+2 0.24891 -0.13424 -0.11217 -0.07027 -0.09787
|
|
201 9D-2 0.14371 0.23251 0.19429 0.17900 0.07027
|
|
202 10F 0 0.00000 0.02951 0.11748 0.04885 0.02820
|
|
203 10F+1 0.04741 -0.11651 -0.10324 0.08229 0.03976
|
|
204 10F-1 0.08211 0.06727 0.05960 -0.03976 -0.03638
|
|
205 10F+2 -0.16337 -0.02661 -0.05022 -0.03904 0.00196
|
|
206 10F-2 -0.09432 0.04609 0.08698 0.04312 0.03904
|
|
207 10F+3 -0.35637 0.00000 0.00000 -0.04340 0.07518
|
|
208 10F-3 0.00000 0.03283 0.00584 0.11707 0.06759
|
|
209 6 H 1S 0.00000 -0.25503 0.04313 0.00000 0.68644
|
|
210 2S 0.00000 0.46023 -0.19170 0.00000 -1.15679
|
|
211 3S 0.00000 -4.10449 3.10145 0.00000 5.03956
|
|
212 4S 0.00000 -0.34617 0.37449 0.00000 0.63272
|
|
213 5PX -0.26022 0.00000 0.00000 0.19459 0.00000
|
|
214 5PY 0.00000 -0.06864 0.20532 0.00000 -0.06821
|
|
215 5PZ 0.00000 0.08249 -0.22297 0.00000 0.09797
|
|
216 6PX 0.08754 0.00000 0.00000 -0.16319 0.00000
|
|
217 6PY 0.00000 -0.16207 0.01466 0.00000 0.30993
|
|
218 6PZ 0.00000 -0.16741 0.21082 0.00000 0.01141
|
|
219 7PX -0.34624 0.00000 0.00000 0.13027 0.00000
|
|
220 7PY 0.00000 -1.72636 1.39714 0.00000 1.73646
|
|
221 7PZ 0.00000 -0.36849 0.33747 0.00000 0.84571
|
|
222 8D 0 0.00000 0.11129 0.00832 0.00000 0.02898
|
|
223 8D+1 -0.01864 0.00000 0.00000 -0.03193 0.00000
|
|
224 8D-1 0.00000 0.04332 -0.04725 0.00000 0.07315
|
|
225 8D+2 0.00000 0.03415 -0.05074 0.00000 -0.05379
|
|
226 8D-2 -0.07901 0.00000 0.00000 0.09397 0.00000
|
|
227 9D 0 0.00000 0.17628 -0.14980 0.00000 -0.05912
|
|
228 9D+1 -0.07385 0.00000 0.00000 0.02862 0.00000
|
|
229 9D-1 0.00000 -0.11982 0.03395 0.00000 0.23225
|
|
230 9D+2 0.00000 0.26848 -0.22434 0.00000 -0.21957
|
|
231 9D-2 -0.28742 0.00000 0.00000 0.05730 0.00000
|
|
232 10F 0 0.00000 -0.02951 0.11748 0.00000 0.05640
|
|
233 10F+1 0.09482 0.00000 0.00000 -0.01343 0.00000
|
|
234 10F-1 0.00000 0.13453 -0.11921 0.00000 0.10524
|
|
235 10F+2 0.00000 -0.05322 0.10043 0.00000 0.06566
|
|
236 10F-2 -0.18864 0.00000 0.00000 0.02450 0.00000
|
|
237 10F+3 0.35637 0.00000 0.00000 -0.08681 0.00000
|
|
238 10F-3 0.00000 -0.03283 0.00584 0.00000 0.13519
|
|
239 7 H 1S 0.00000 -0.25503 0.04313 -0.59447 -0.34322
|
|
240 2S 0.00000 0.46023 -0.19170 1.00181 0.57839
|
|
241 3S 0.00000 -4.10449 3.10145 -4.36438 -2.51978
|
|
242 4S 0.00000 -0.34617 0.37449 -0.54795 -0.31636
|
|
243 5PX 0.13011 -0.05945 0.17782 0.09980 -0.05473
|
|
244 5PY 0.22535 0.03432 -0.10266 0.05473 -0.16300
|
|
245 5PZ 0.00000 0.08249 -0.22297 -0.08484 -0.04899
|
|
246 6PX -0.04377 -0.14035 0.01269 -0.27325 -0.06354
|
|
247 6PY -0.07581 0.08103 -0.00733 0.06354 0.19988
|
|
248 6PZ 0.00000 -0.16741 0.21082 -0.00988 -0.00570
|
|
249 7PX 0.17312 -1.49507 1.20996 -1.26978 -0.80832
|
|
250 7PY 0.29986 0.86318 -0.69857 0.80832 0.33641
|
|
251 7PZ 0.00000 -0.36849 0.33747 -0.73240 -0.42285
|
|
252 8D 0 0.00000 0.11129 0.00832 -0.02510 -0.01449
|
|
253 8D+1 0.00932 0.03752 -0.04092 -0.06284 -0.01785
|
|
254 8D-1 0.01615 -0.02166 0.02363 0.01785 0.04224
|
|
255 8D+2 0.06842 -0.01707 0.02537 0.01740 -0.08392
|
|
256 8D-2 0.03950 0.02957 -0.04395 0.06383 -0.01740
|
|
257 9D 0 0.00000 0.17628 -0.14980 0.05120 0.02956
|
|
258 9D+1 0.03693 -0.10377 0.02940 -0.16703 -0.11296
|
|
259 9D-1 0.06396 0.05991 -0.01697 0.11296 0.03660
|
|
260 9D+2 0.24891 -0.13424 0.11217 -0.07027 -0.09787
|
|
261 9D-2 0.14371 0.23251 -0.19429 0.17900 0.07027
|
|
262 10F 0 0.00000 -0.02951 0.11748 -0.04885 -0.02820
|
|
263 10F+1 -0.04741 0.11651 -0.10324 -0.08229 -0.03976
|
|
264 10F-1 -0.08211 -0.06727 0.05960 0.03976 0.03638
|
|
265 10F+2 0.16337 0.02661 -0.05022 0.03904 -0.00196
|
|
266 10F-2 0.09432 -0.04609 0.08698 -0.04312 -0.03904
|
|
267 10F+3 0.35637 0.00000 0.00000 0.04340 -0.07518
|
|
268 10F-3 0.00000 -0.03283 0.00584 -0.11707 -0.06759
|
|
269 8 H 1S 0.00000 -0.25503 0.04313 0.59447 -0.34322
|
|
270 2S 0.00000 0.46023 -0.19170 -1.00181 0.57839
|
|
271 3S 0.00000 -4.10449 3.10145 4.36438 -2.51978
|
|
272 4S 0.00000 -0.34617 0.37449 0.54795 -0.31636
|
|
273 5PX 0.13011 0.05945 -0.17782 0.09980 0.05473
|
|
274 5PY -0.22535 0.03432 -0.10266 -0.05473 -0.16300
|
|
275 5PZ 0.00000 0.08249 -0.22297 0.08484 -0.04899
|
|
276 6PX -0.04377 0.14035 -0.01269 -0.27325 0.06354
|
|
277 6PY 0.07581 0.08103 -0.00733 -0.06354 0.19988
|
|
278 6PZ 0.00000 -0.16741 0.21082 0.00988 -0.00570
|
|
279 7PX 0.17312 1.49507 -1.20996 -1.26978 0.80832
|
|
280 7PY -0.29986 0.86318 -0.69857 -0.80832 0.33641
|
|
281 7PZ 0.00000 -0.36849 0.33747 0.73240 -0.42285
|
|
282 8D 0 0.00000 0.11129 0.00832 0.02510 -0.01449
|
|
283 8D+1 0.00932 -0.03752 0.04092 -0.06284 0.01785
|
|
284 8D-1 -0.01615 -0.02166 0.02363 -0.01785 0.04224
|
|
285 8D+2 -0.06842 -0.01707 0.02537 -0.01740 -0.08392
|
|
286 8D-2 0.03950 -0.02957 0.04395 0.06383 0.01740
|
|
287 9D 0 0.00000 0.17628 -0.14980 -0.05120 0.02956
|
|
288 9D+1 0.03693 0.10377 -0.02940 -0.16703 0.11296
|
|
289 9D-1 -0.06396 0.05991 -0.01697 -0.11296 0.03660
|
|
290 9D+2 -0.24891 -0.13424 0.11217 0.07027 -0.09787
|
|
291 9D-2 0.14371 -0.23251 0.19429 0.17900 -0.07027
|
|
292 10F 0 0.00000 -0.02951 0.11748 0.04885 -0.02820
|
|
293 10F+1 -0.04741 -0.11651 0.10324 -0.08229 0.03976
|
|
294 10F-1 0.08211 -0.06727 0.05960 -0.03976 0.03638
|
|
295 10F+2 -0.16337 0.02661 -0.05022 -0.03904 -0.00196
|
|
296 10F-2 0.09432 0.04609 -0.08698 -0.04312 0.03904
|
|
297 10F+3 0.35637 0.00000 0.00000 0.04340 0.07518
|
|
298 10F-3 0.00000 -0.03283 0.00584 0.11707 -0.06759
|
|
241 242 243 244 245
|
|
(EU)--V (EU)--V (A2U)--V (A1G)--V (EG)--V
|
|
Eigenvalues -- 7.68878 7.68878 7.90891 7.96262 8.01176
|
|
1 1 Si 1S 0.00000 0.00000 -0.03353 -0.01706 0.00000
|
|
2 2S 0.00000 0.00000 -0.38171 -0.16550 0.00000
|
|
3 3S 0.00000 0.00000 -0.52439 -0.26324 0.00000
|
|
4 4S 0.00000 0.00000 -0.07512 -0.72951 0.00000
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|
262 10F 0 0.06491 0.03748 -0.02802 0.02142 -0.03312
|
|
263 10F+1 0.04888 0.02569 -0.00716 0.01205 -0.00653
|
|
264 10F-1 -0.02569 -0.01921 0.00413 -0.00695 0.00701
|
|
265 10F+2 -0.05584 -0.00926 0.01193 -0.00570 0.04142
|
|
266 10F-2 0.07374 0.05584 -0.02067 0.00987 -0.03552
|
|
267 10F+3 -0.02819 0.04882 0.00000 0.00000 0.00431
|
|
268 10F-3 0.08453 0.04880 -0.06041 0.04852 -0.06084
|
|
269 8 H 1S -0.59600 0.34410 -0.59494 0.45611 -0.34398
|
|
270 2S 1.05754 -0.61057 1.03410 -0.78341 0.53204
|
|
271 3S -4.65690 2.68866 -1.42833 -0.02301 0.80520
|
|
272 4S -0.78450 0.45293 0.13315 -0.26148 0.50544
|
|
273 5PX -0.08167 -0.08909 -0.17341 0.35924 -0.30690
|
|
274 5PY 0.08909 0.18454 -0.10012 0.20741 -0.40295
|
|
275 5PZ -0.09488 0.05478 0.07466 -0.00143 0.29017
|
|
276 6PX 0.24415 -0.02382 0.08639 -0.22350 0.16302
|
|
277 6PY 0.02382 -0.21664 0.04988 -0.12904 0.31285
|
|
278 6PZ 0.01053 -0.00608 -0.04669 -0.05077 -0.22302
|
|
279 7PX 1.35181 -0.81868 0.27181 0.27940 -0.57782
|
|
280 7PY 0.81868 -0.40649 0.15693 0.16131 -0.44880
|
|
281 7PZ -0.70235 0.40550 -0.12795 0.01058 0.27280
|
|
282 8D 0 -0.01632 0.00942 0.09576 -0.04412 -0.01146
|
|
283 8D+1 0.08078 -0.03026 0.07046 -0.09865 0.08018
|
|
284 8D-1 0.03026 -0.04585 0.04068 -0.05696 0.01879
|
|
285 8D+2 0.01277 0.08165 -0.05540 0.05020 -0.05486
|
|
286 8D-2 -0.06690 -0.01277 -0.09596 0.08694 -0.11549
|
|
287 9D 0 0.07530 -0.04348 -0.03397 0.05801 -0.04680
|
|
288 9D+1 0.13320 -0.09030 -0.01503 0.06383 -0.08348
|
|
289 9D-1 0.09030 -0.02894 -0.00868 0.03685 -0.04782
|
|
290 9D+2 -0.08682 0.07775 0.01966 -0.05524 0.05954
|
|
291 9D-2 -0.17800 0.08682 0.03405 -0.09568 0.13803
|
|
292 10F 0 -0.06491 0.03748 -0.02802 0.02142 0.03312
|
|
293 10F+1 0.04888 -0.02569 0.00716 -0.01205 -0.00653
|
|
294 10F-1 0.02569 -0.01921 0.00413 -0.00695 -0.00701
|
|
295 10F+2 0.05584 -0.00926 0.01193 -0.00570 -0.04142
|
|
296 10F-2 0.07374 -0.05584 0.02067 -0.00987 -0.03552
|
|
297 10F+3 -0.02819 -0.04882 0.00000 0.00000 0.00431
|
|
298 10F-3 -0.08453 0.04880 -0.06041 0.04852 0.06084
|
|
246 247 248 249 250
|
|
(EG)--V (EU)--V (EU)--V (EG)--V (EG)--V
|
|
Eigenvalues -- 8.01176 8.04404 8.04404 8.21340 8.21340
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 -0.67938 0.00000 0.30467 0.00000
|
|
8 7PY -0.64213 0.00000 -0.67938 0.00000 0.30467
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 -0.81892 0.00000 0.36354 0.00000
|
|
11 8PY -0.77565 0.00000 -0.81892 0.00000 0.36354
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 1.21297 0.00000 -0.50328 0.00000
|
|
14 9PY 1.13305 0.00000 1.21297 0.00000 -0.50328
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.72805 0.00000 -0.75715 0.00000
|
|
17 10PY 1.02901 0.00000 0.72805 0.00000 -0.75715
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.13725 0.00000 -0.32310 0.00000
|
|
20 11PY 0.24979 0.00000 0.13725 0.00000 -0.32310
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 -0.00467 0.00000 0.17832 0.00000
|
|
24 12D-1 0.16829 0.00000 -0.00467 0.00000 0.17832
|
|
25 12D+2 -0.13696 0.00000 0.10612 0.00000 0.42923
|
|
26 12D-2 0.00000 0.10612 0.00000 0.42923 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.60559 0.00000 -0.36119 0.00000
|
|
29 13D-1 0.58742 0.00000 0.60559 0.00000 -0.36119
|
|
30 13D+2 -0.72391 0.00000 -0.68531 0.00000 0.26361
|
|
31 13D-2 0.00000 -0.68531 0.00000 0.26361 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 -0.13211 0.00000 0.07019 0.00000
|
|
34 14D-1 -0.11897 0.00000 -0.13211 0.00000 0.07019
|
|
35 14D+2 0.15702 0.00000 0.16053 0.00000 -0.05932
|
|
36 14D-2 0.00000 0.16053 0.00000 -0.05932 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00013 0.00000 0.07316 0.00000
|
|
39 15F-1 -0.04979 0.00000 0.00013 0.00000 0.07316
|
|
40 15F+2 -0.15384 0.00000 -0.11419 0.00000 0.12924
|
|
41 15F-2 0.00000 -0.11419 0.00000 0.12924 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 -0.08176 0.00000 -0.02059 0.00000
|
|
46 16F-1 -0.02395 0.00000 -0.08176 0.00000 -0.02059
|
|
47 16F+2 -0.15666 0.00000 -0.11363 0.00000 -0.00414
|
|
48 16F-2 0.00000 -0.11363 0.00000 -0.00414 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 -0.11654 0.00000 0.10907 0.00000
|
|
53 17G-1 -0.13904 0.00000 -0.11654 0.00000 0.10907
|
|
54 17G+2 -0.01787 0.00000 0.00248 0.00000 0.00280
|
|
55 17G-2 0.00000 0.00248 0.00000 0.00280 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.10576 0.00000 0.14238 0.00000 -0.10632
|
|
59 17G-4 0.00000 -0.14238 0.00000 0.10632 0.00000
|
|
60 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 7PX 0.00000 -0.67938 0.00000 -0.30467 0.00000
|
|
67 7PY 0.64213 0.00000 -0.67938 0.00000 -0.30467
|
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 8PX 0.00000 -0.81892 0.00000 -0.36354 0.00000
|
|
70 8PY 0.77565 0.00000 -0.81892 0.00000 -0.36354
|
|
71 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 9PX 0.00000 1.21297 0.00000 0.50328 0.00000
|
|
73 9PY -1.13305 0.00000 1.21297 0.00000 0.50328
|
|
74 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 10PX 0.00000 0.72805 0.00000 0.75715 0.00000
|
|
76 10PY -1.02901 0.00000 0.72805 0.00000 0.75715
|
|
77 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 11PX 0.00000 0.13725 0.00000 0.32310 0.00000
|
|
79 11PY -0.24979 0.00000 0.13725 0.00000 0.32310
|
|
80 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 12D+1 0.00000 0.00467 0.00000 0.17832 0.00000
|
|
83 12D-1 0.16829 0.00000 0.00467 0.00000 0.17832
|
|
84 12D+2 -0.13696 0.00000 -0.10612 0.00000 0.42923
|
|
85 12D-2 0.00000 -0.10612 0.00000 0.42923 0.00000
|
|
86 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 13D+1 0.00000 -0.60559 0.00000 -0.36119 0.00000
|
|
88 13D-1 0.58742 0.00000 -0.60559 0.00000 -0.36119
|
|
89 13D+2 -0.72391 0.00000 0.68531 0.00000 0.26361
|
|
90 13D-2 0.00000 0.68531 0.00000 0.26361 0.00000
|
|
91 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14D+1 0.00000 0.13211 0.00000 0.07019 0.00000
|
|
93 14D-1 -0.11897 0.00000 0.13211 0.00000 0.07019
|
|
94 14D+2 0.15702 0.00000 -0.16053 0.00000 -0.05932
|
|
95 14D-2 0.00000 -0.16053 0.00000 -0.05932 0.00000
|
|
96 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 15F+1 0.00000 0.00013 0.00000 -0.07316 0.00000
|
|
98 15F-1 0.04979 0.00000 0.00013 0.00000 -0.07316
|
|
99 15F+2 0.15384 0.00000 -0.11419 0.00000 -0.12924
|
|
100 15F-2 0.00000 -0.11419 0.00000 -0.12924 0.00000
|
|
101 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 16F+1 0.00000 -0.08176 0.00000 0.02059 0.00000
|
|
105 16F-1 0.02395 0.00000 -0.08176 0.00000 0.02059
|
|
106 16F+2 0.15666 0.00000 -0.11363 0.00000 0.00414
|
|
107 16F-2 0.00000 -0.11363 0.00000 0.00414 0.00000
|
|
108 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 17G+1 0.00000 0.11654 0.00000 0.10907 0.00000
|
|
112 17G-1 -0.13904 0.00000 0.11654 0.00000 0.10907
|
|
113 17G+2 -0.01787 0.00000 -0.00248 0.00000 0.00280
|
|
114 17G-2 0.00000 -0.00248 0.00000 0.00280 0.00000
|
|
115 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 17G+4 0.10576 0.00000 -0.14238 0.00000 -0.10632
|
|
118 17G-4 0.00000 0.14238 0.00000 0.10632 0.00000
|
|
119 3 H 1S 0.39720 0.00000 0.42998 0.00000 -0.02316
|
|
120 2S -0.61435 0.00000 -0.68938 0.00000 0.04779
|
|
121 3S -0.92976 0.00000 -0.58608 0.00000 0.79927
|
|
122 4S -0.58363 0.00000 -0.49174 0.00000 0.40626
|
|
123 5PX 0.00000 -0.15514 0.00000 -0.71792 0.00000
|
|
124 5PY 0.53955 0.00000 0.51453 0.00000 -0.04276
|
|
125 5PZ 0.33505 0.00000 0.45574 0.00000 -0.51369
|
|
126 6PX 0.00000 0.15066 0.00000 0.78458 0.00000
|
|
127 6PY -0.34364 0.00000 -0.32726 0.00000 -0.03865
|
|
128 6PZ -0.25752 0.00000 -0.38379 0.00000 0.52378
|
|
129 7PX 0.00000 -0.16943 0.00000 -0.39884 0.00000
|
|
130 7PY 0.83693 0.00000 0.78300 0.00000 -0.32383
|
|
131 7PZ 0.31500 0.00000 0.39506 0.00000 -0.46893
|
|
132 8D 0 0.01323 0.00000 -0.10071 0.00000 0.14989
|
|
133 8D+1 0.00000 0.13039 0.00000 -0.20967 0.00000
|
|
134 8D-1 0.09103 0.00000 0.10838 0.00000 -0.10305
|
|
135 8D+2 -0.14716 0.00000 -0.08300 0.00000 -0.10266
|
|
136 8D-2 0.00000 0.01075 0.00000 -0.04453 0.00000
|
|
137 9D 0 0.05404 0.00000 0.08141 0.00000 -0.09466
|
|
138 9D+1 0.00000 -0.02874 0.00000 0.07711 0.00000
|
|
139 9D-1 -0.11109 0.00000 -0.13683 0.00000 0.08649
|
|
140 9D+2 0.17241 0.00000 0.14202 0.00000 0.00352
|
|
141 9D-2 0.00000 0.04547 0.00000 -0.02848 0.00000
|
|
142 10F 0 0.03824 0.00000 0.05109 0.00000 -0.02270
|
|
143 10F+1 0.00000 -0.00627 0.00000 -0.02001 0.00000
|
|
144 10F-1 0.01058 0.00000 0.03749 0.00000 0.01318
|
|
145 10F+2 0.05943 0.00000 0.04679 0.00000 -0.01852
|
|
146 10F-2 0.00000 -0.03694 0.00000 0.02305 0.00000
|
|
147 10F+3 0.00000 0.03220 0.00000 -0.05021 0.00000
|
|
148 10F-3 0.07025 0.00000 0.08346 0.00000 -0.04079
|
|
149 4 H 1S -0.19860 -0.37237 -0.21499 0.02005 0.01158
|
|
150 2S 0.30717 0.59702 0.34469 -0.04139 -0.02389
|
|
151 3S 0.46488 0.50756 0.29304 -0.69219 -0.39964
|
|
152 4S 0.29182 0.42586 0.24587 -0.35183 -0.20313
|
|
153 5PX 0.40295 0.34712 0.28998 -0.21155 0.29235
|
|
154 5PY -0.15839 0.28998 0.01228 0.29235 -0.54913
|
|
155 5PZ -0.16753 -0.39468 -0.22787 0.44487 0.25684
|
|
156 6PX -0.31285 -0.20778 -0.20695 0.16716 -0.35647
|
|
157 6PY 0.19823 -0.20695 0.03118 -0.35647 0.57877
|
|
158 6PZ 0.12876 0.33238 0.19190 -0.45361 -0.26189
|
|
159 7PX 0.44880 0.54489 0.41241 -0.34258 0.03248
|
|
160 7PY 0.05958 0.41241 0.06867 0.03248 -0.38009
|
|
161 7PZ -0.15750 -0.34213 -0.19753 0.40611 0.23447
|
|
162 8D 0 -0.00662 0.08722 0.05036 -0.12981 -0.07495
|
|
163 8D+1 0.01879 0.11388 -0.00953 -0.12971 0.04617
|
|
164 8D-1 0.05848 -0.00953 0.12489 0.04617 -0.18302
|
|
165 8D+2 -0.05214 -0.04059 -0.01269 -0.02517 -0.05907
|
|
166 8D-2 -0.05486 -0.05956 -0.04059 -0.08813 -0.02517
|
|
167 9D 0 -0.02702 -0.07051 -0.04071 0.08198 0.04733
|
|
168 9D+1 -0.04782 -0.10981 -0.04681 0.08415 0.00406
|
|
169 9D-1 -0.02826 -0.04681 -0.05576 0.00406 0.07946
|
|
170 9D+2 0.06928 0.04181 0.06960 0.01386 -0.02048
|
|
171 9D-2 0.05954 0.11788 0.04181 -0.00448 0.01386
|
|
172 10F 0 -0.01912 -0.04424 -0.02554 0.01966 0.01135
|
|
173 10F+1 0.00701 0.02655 0.01895 0.00488 0.01437
|
|
174 10F-1 -0.00156 0.01895 0.00467 0.01437 -0.01171
|
|
175 10F+2 -0.01230 0.03625 -0.01601 -0.01800 0.01266
|
|
176 10F-2 0.04142 0.02586 0.03625 -0.00812 -0.01800
|
|
177 10F+3 0.00747 -0.01610 0.02789 0.02510 -0.04348
|
|
178 10F-3 -0.03512 -0.07228 -0.04173 0.03532 0.02039
|
|
179 5 H 1S -0.19860 0.37237 -0.21499 -0.02005 0.01158
|
|
180 2S 0.30717 -0.59702 0.34469 0.04139 -0.02389
|
|
181 3S 0.46488 -0.50756 0.29304 0.69219 -0.39964
|
|
182 4S 0.29182 -0.42586 0.24587 0.35183 -0.20313
|
|
183 5PX -0.40295 0.34712 -0.28998 -0.21155 -0.29235
|
|
184 5PY -0.15839 -0.28998 0.01228 -0.29235 -0.54913
|
|
185 5PZ -0.16753 0.39468 -0.22787 -0.44487 0.25684
|
|
186 6PX 0.31285 -0.20778 0.20695 0.16716 0.35647
|
|
187 6PY 0.19823 0.20695 0.03118 0.35647 0.57877
|
|
188 6PZ 0.12876 -0.33238 0.19190 0.45361 -0.26189
|
|
189 7PX -0.44880 0.54489 -0.41241 -0.34258 -0.03248
|
|
190 7PY 0.05958 -0.41241 0.06867 -0.03248 -0.38009
|
|
191 7PZ -0.15750 0.34213 -0.19753 -0.40611 0.23447
|
|
192 8D 0 -0.00662 -0.08722 0.05036 0.12981 -0.07495
|
|
193 8D+1 -0.01879 0.11388 0.00953 -0.12971 -0.04617
|
|
194 8D-1 0.05848 0.00953 0.12489 -0.04617 -0.18302
|
|
195 8D+2 -0.05214 0.04059 -0.01269 0.02517 -0.05907
|
|
196 8D-2 0.05486 -0.05956 0.04059 -0.08813 0.02517
|
|
197 9D 0 -0.02702 0.07051 -0.04071 -0.08198 0.04733
|
|
198 9D+1 0.04782 -0.10981 0.04681 0.08415 -0.00406
|
|
199 9D-1 -0.02826 0.04681 -0.05576 -0.00406 0.07946
|
|
200 9D+2 0.06928 -0.04181 0.06960 -0.01386 -0.02048
|
|
201 9D-2 -0.05954 0.11788 -0.04181 -0.00448 -0.01386
|
|
202 10F 0 -0.01912 0.04424 -0.02554 -0.01966 0.01135
|
|
203 10F+1 -0.00701 0.02655 -0.01895 0.00488 -0.01437
|
|
204 10F-1 -0.00156 -0.01895 0.00467 -0.01437 -0.01171
|
|
205 10F+2 -0.01230 -0.03625 -0.01601 0.01800 0.01266
|
|
206 10F-2 -0.04142 0.02586 -0.03625 -0.00812 0.01800
|
|
207 10F+3 -0.00747 -0.01610 -0.02789 0.02510 0.04348
|
|
208 10F-3 -0.03512 0.07228 -0.04173 -0.03532 0.02039
|
|
209 6 H 1S 0.39720 0.00000 -0.42998 0.00000 -0.02316
|
|
210 2S -0.61435 0.00000 0.68938 0.00000 0.04779
|
|
211 3S -0.92976 0.00000 0.58608 0.00000 0.79927
|
|
212 4S -0.58363 0.00000 0.49174 0.00000 0.40626
|
|
213 5PX 0.00000 -0.15514 0.00000 0.71792 0.00000
|
|
214 5PY -0.53955 0.00000 0.51453 0.00000 0.04276
|
|
215 5PZ -0.33505 0.00000 0.45574 0.00000 0.51369
|
|
216 6PX 0.00000 0.15066 0.00000 -0.78458 0.00000
|
|
217 6PY 0.34364 0.00000 -0.32726 0.00000 0.03865
|
|
218 6PZ 0.25752 0.00000 -0.38379 0.00000 -0.52378
|
|
219 7PX 0.00000 -0.16943 0.00000 0.39884 0.00000
|
|
220 7PY -0.83693 0.00000 0.78300 0.00000 0.32383
|
|
221 7PZ -0.31500 0.00000 0.39506 0.00000 0.46893
|
|
222 8D 0 0.01323 0.00000 0.10071 0.00000 0.14989
|
|
223 8D+1 0.00000 -0.13039 0.00000 -0.20967 0.00000
|
|
224 8D-1 0.09103 0.00000 -0.10838 0.00000 -0.10305
|
|
225 8D+2 -0.14716 0.00000 0.08300 0.00000 -0.10266
|
|
226 8D-2 0.00000 -0.01075 0.00000 -0.04453 0.00000
|
|
227 9D 0 0.05404 0.00000 -0.08141 0.00000 -0.09466
|
|
228 9D+1 0.00000 0.02874 0.00000 0.07711 0.00000
|
|
229 9D-1 -0.11109 0.00000 0.13683 0.00000 0.08649
|
|
230 9D+2 0.17241 0.00000 -0.14202 0.00000 0.00352
|
|
231 9D-2 0.00000 -0.04547 0.00000 -0.02848 0.00000
|
|
232 10F 0 -0.03824 0.00000 0.05109 0.00000 0.02270
|
|
233 10F+1 0.00000 -0.00627 0.00000 0.02001 0.00000
|
|
234 10F-1 -0.01058 0.00000 0.03749 0.00000 -0.01318
|
|
235 10F+2 -0.05943 0.00000 0.04679 0.00000 0.01852
|
|
236 10F-2 0.00000 -0.03694 0.00000 -0.02305 0.00000
|
|
237 10F+3 0.00000 0.03220 0.00000 0.05021 0.00000
|
|
238 10F-3 -0.07025 0.00000 0.08346 0.00000 0.04079
|
|
239 7 H 1S -0.19860 -0.37237 0.21499 -0.02005 0.01158
|
|
240 2S 0.30717 0.59702 -0.34469 0.04139 -0.02389
|
|
241 3S 0.46488 0.50756 -0.29304 0.69219 -0.39964
|
|
242 4S 0.29182 0.42586 -0.24587 0.35183 -0.20313
|
|
243 5PX 0.40295 0.34712 -0.28998 0.21155 0.29235
|
|
244 5PY 0.15839 -0.28998 0.01228 0.29235 0.54913
|
|
245 5PZ 0.16753 0.39468 -0.22787 0.44487 -0.25684
|
|
246 6PX -0.31285 -0.20778 0.20695 -0.16716 -0.35647
|
|
247 6PY -0.19823 0.20695 0.03118 -0.35647 -0.57877
|
|
248 6PZ -0.12876 -0.33238 0.19190 -0.45361 0.26189
|
|
249 7PX 0.44880 0.54489 -0.41241 0.34258 0.03248
|
|
250 7PY -0.05958 -0.41241 0.06867 0.03248 0.38009
|
|
251 7PZ 0.15750 0.34213 -0.19753 0.40611 -0.23447
|
|
252 8D 0 -0.00662 0.08722 -0.05036 0.12981 -0.07495
|
|
253 8D+1 -0.01879 -0.11388 -0.00953 -0.12971 -0.04617
|
|
254 8D-1 0.05848 -0.00953 -0.12489 -0.04617 -0.18302
|
|
255 8D+2 -0.05214 -0.04059 0.01269 0.02517 -0.05907
|
|
256 8D-2 0.05486 0.05956 -0.04059 -0.08813 0.02517
|
|
257 9D 0 -0.02702 -0.07051 0.04071 -0.08198 0.04733
|
|
258 9D+1 0.04782 0.10981 -0.04681 0.08415 -0.00406
|
|
259 9D-1 -0.02826 -0.04681 0.05576 -0.00406 0.07946
|
|
260 9D+2 0.06928 0.04181 -0.06960 -0.01386 -0.02048
|
|
261 9D-2 -0.05954 -0.11788 0.04181 -0.00448 -0.01386
|
|
262 10F 0 0.01912 0.04424 -0.02554 0.01966 -0.01135
|
|
263 10F+1 0.00701 0.02655 -0.01895 -0.00488 0.01437
|
|
264 10F-1 0.00156 -0.01895 0.00467 0.01437 0.01171
|
|
265 10F+2 0.01230 -0.03625 -0.01601 -0.01800 -0.01266
|
|
266 10F-2 0.04142 0.02586 -0.03625 0.00812 -0.01800
|
|
267 10F+3 0.00747 -0.01610 -0.02789 -0.02510 -0.04348
|
|
268 10F-3 0.03512 0.07228 -0.04173 0.03532 -0.02039
|
|
269 8 H 1S -0.19860 0.37237 0.21499 0.02005 0.01158
|
|
270 2S 0.30717 -0.59702 -0.34469 -0.04139 -0.02389
|
|
271 3S 0.46488 -0.50756 -0.29304 -0.69219 -0.39964
|
|
272 4S 0.29182 -0.42586 -0.24587 -0.35183 -0.20313
|
|
273 5PX -0.40295 0.34712 0.28998 0.21155 -0.29235
|
|
274 5PY 0.15839 0.28998 0.01228 -0.29235 0.54913
|
|
275 5PZ 0.16753 -0.39468 -0.22787 -0.44487 -0.25684
|
|
276 6PX 0.31285 -0.20778 -0.20695 -0.16716 0.35647
|
|
277 6PY -0.19823 -0.20695 0.03118 0.35647 -0.57877
|
|
278 6PZ -0.12876 0.33238 0.19190 0.45361 0.26189
|
|
279 7PX -0.44880 0.54489 0.41241 0.34258 -0.03248
|
|
280 7PY -0.05958 0.41241 0.06867 -0.03248 0.38009
|
|
281 7PZ 0.15750 -0.34213 -0.19753 -0.40611 -0.23447
|
|
282 8D 0 -0.00662 -0.08722 -0.05036 -0.12981 -0.07495
|
|
283 8D+1 0.01879 -0.11388 0.00953 -0.12971 0.04617
|
|
284 8D-1 0.05848 0.00953 -0.12489 0.04617 -0.18302
|
|
285 8D+2 -0.05214 0.04059 0.01269 -0.02517 -0.05907
|
|
286 8D-2 -0.05486 0.05956 0.04059 -0.08813 -0.02517
|
|
287 9D 0 -0.02702 0.07051 0.04071 0.08198 0.04733
|
|
288 9D+1 -0.04782 0.10981 0.04681 0.08415 0.00406
|
|
289 9D-1 -0.02826 0.04681 0.05576 0.00406 0.07946
|
|
290 9D+2 0.06928 -0.04181 -0.06960 0.01386 -0.02048
|
|
291 9D-2 0.05954 -0.11788 -0.04181 -0.00448 0.01386
|
|
292 10F 0 0.01912 -0.04424 -0.02554 -0.01966 -0.01135
|
|
293 10F+1 -0.00701 0.02655 0.01895 -0.00488 -0.01437
|
|
294 10F-1 0.00156 0.01895 0.00467 -0.01437 0.01171
|
|
295 10F+2 0.01230 0.03625 -0.01601 0.01800 -0.01266
|
|
296 10F-2 -0.04142 0.02586 0.03625 0.00812 0.01800
|
|
297 10F+3 -0.00747 -0.01610 0.02789 -0.02510 0.04348
|
|
298 10F-3 0.03512 -0.07228 -0.04173 -0.03532 -0.02039
|
|
251 252 253 254 255
|
|
(EU)--V (EU)--V (A1G)--V (A2U)--V (A1U)--V
|
|
Eigenvalues -- 8.22174 8.22174 8.22647 8.23276 8.30680
|
|
1 1 Si 1S 0.00000 0.00000 -0.02505 0.02504 0.00000
|
|
2 2S 0.00000 0.00000 -0.29667 0.31742 0.00000
|
|
3 3S 0.00000 0.00000 -0.38928 0.39914 0.00000
|
|
4 4S 0.00000 0.00000 -0.39377 0.11076 0.00000
|
|
5 5S 0.00000 0.00000 0.41404 0.45127 0.00000
|
|
6 6S 0.00000 0.00000 0.04403 0.48686 0.00000
|
|
7 7PX 0.04210 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.04210 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 -0.37959 -0.45873 0.00000
|
|
10 8PX 0.04268 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.04268 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 -0.43021 -0.54476 0.00000
|
|
13 9PX -0.08558 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 -0.08558 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.73637 0.67902 0.00000
|
|
16 10PX -0.43766 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 -0.43766 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 -0.28374 0.76760 0.00000
|
|
19 11PX -0.15681 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 -0.15681 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 -0.08672 0.12238 0.00000
|
|
22 12D 0 0.00000 0.00000 -0.00547 -0.50254 0.00000
|
|
23 12D+1 0.01115 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.01115 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.62897 0.00000 0.00000 0.00000
|
|
26 12D-2 0.62897 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00154 -0.34435 0.00000
|
|
28 13D+1 -0.15056 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 -0.15056 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.02547 0.00000 0.00000 0.00000
|
|
31 13D-2 0.02547 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 -0.04100 0.13731 0.00000
|
|
33 14D+1 -0.00975 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 -0.00975 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.01759 0.00000 0.00000 0.00000
|
|
36 14D-2 0.01759 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 -0.14689 0.11239 0.00000
|
|
38 15F+1 0.14534 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.14534 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 -0.01732 0.00000 0.00000 0.00000
|
|
41 15F-2 -0.01732 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.09462
|
|
43 15F-3 0.00000 0.00000 -0.12164 -0.22080 0.00000
|
|
44 16F 0 0.00000 0.00000 -0.11348 -0.01388 0.00000
|
|
45 16F+1 -0.11119 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 -0.11119 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.06704 0.00000 0.00000 0.00000
|
|
48 16F-2 0.06704 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 -0.16782
|
|
50 16F-3 0.00000 0.00000 -0.01509 0.13731 0.00000
|
|
51 17G 0 0.00000 0.00000 -0.08904 -0.27599 0.00000
|
|
52 17G+1 0.04227 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.04227 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.09583 0.00000 0.00000 0.00000
|
|
55 17G-2 0.09583 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 -0.12908
|
|
57 17G-3 0.00000 0.00000 -0.19589 -0.08901 0.00000
|
|
58 17G+4 0.00000 -0.01150 0.00000 0.00000 0.00000
|
|
59 17G-4 0.01150 0.00000 0.00000 0.00000 0.00000
|
|
60 2 Si 1S 0.00000 0.00000 -0.02505 -0.02504 0.00000
|
|
61 2S 0.00000 0.00000 -0.29667 -0.31742 0.00000
|
|
62 3S 0.00000 0.00000 -0.38928 -0.39914 0.00000
|
|
63 4S 0.00000 0.00000 -0.39377 -0.11076 0.00000
|
|
64 5S 0.00000 0.00000 0.41404 -0.45127 0.00000
|
|
65 6S 0.00000 0.00000 0.04403 -0.48686 0.00000
|
|
66 7PX 0.04210 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY 0.00000 0.04210 0.00000 0.00000 0.00000
|
|
68 7PZ 0.00000 0.00000 0.37959 -0.45873 0.00000
|
|
69 8PX 0.04268 0.00000 0.00000 0.00000 0.00000
|
|
70 8PY 0.00000 0.04268 0.00000 0.00000 0.00000
|
|
71 8PZ 0.00000 0.00000 0.43021 -0.54476 0.00000
|
|
72 9PX -0.08558 0.00000 0.00000 0.00000 0.00000
|
|
73 9PY 0.00000 -0.08558 0.00000 0.00000 0.00000
|
|
74 9PZ 0.00000 0.00000 -0.73637 0.67902 0.00000
|
|
75 10PX -0.43766 0.00000 0.00000 0.00000 0.00000
|
|
76 10PY 0.00000 -0.43766 0.00000 0.00000 0.00000
|
|
77 10PZ 0.00000 0.00000 0.28374 0.76760 0.00000
|
|
78 11PX -0.15681 0.00000 0.00000 0.00000 0.00000
|
|
79 11PY 0.00000 -0.15681 0.00000 0.00000 0.00000
|
|
80 11PZ 0.00000 0.00000 0.08672 0.12238 0.00000
|
|
81 12D 0 0.00000 0.00000 -0.00547 0.50254 0.00000
|
|
82 12D+1 -0.01115 0.00000 0.00000 0.00000 0.00000
|
|
83 12D-1 0.00000 -0.01115 0.00000 0.00000 0.00000
|
|
84 12D+2 0.00000 -0.62897 0.00000 0.00000 0.00000
|
|
85 12D-2 -0.62897 0.00000 0.00000 0.00000 0.00000
|
|
86 13D 0 0.00000 0.00000 0.00154 0.34435 0.00000
|
|
87 13D+1 0.15056 0.00000 0.00000 0.00000 0.00000
|
|
88 13D-1 0.00000 0.15056 0.00000 0.00000 0.00000
|
|
89 13D+2 0.00000 -0.02547 0.00000 0.00000 0.00000
|
|
90 13D-2 -0.02547 0.00000 0.00000 0.00000 0.00000
|
|
91 14D 0 0.00000 0.00000 -0.04100 -0.13731 0.00000
|
|
92 14D+1 0.00975 0.00000 0.00000 0.00000 0.00000
|
|
93 14D-1 0.00000 0.00975 0.00000 0.00000 0.00000
|
|
94 14D+2 0.00000 -0.01759 0.00000 0.00000 0.00000
|
|
95 14D-2 -0.01759 0.00000 0.00000 0.00000 0.00000
|
|
96 15F 0 0.00000 0.00000 0.14689 0.11239 0.00000
|
|
97 15F+1 0.14534 0.00000 0.00000 0.00000 0.00000
|
|
98 15F-1 0.00000 0.14534 0.00000 0.00000 0.00000
|
|
99 15F+2 0.00000 -0.01732 0.00000 0.00000 0.00000
|
|
100 15F-2 -0.01732 0.00000 0.00000 0.00000 0.00000
|
|
101 15F+3 0.00000 0.00000 0.00000 0.00000 0.09462
|
|
102 15F-3 0.00000 0.00000 0.12164 -0.22080 0.00000
|
|
103 16F 0 0.00000 0.00000 0.11348 -0.01388 0.00000
|
|
104 16F+1 -0.11119 0.00000 0.00000 0.00000 0.00000
|
|
105 16F-1 0.00000 -0.11119 0.00000 0.00000 0.00000
|
|
106 16F+2 0.00000 0.06704 0.00000 0.00000 0.00000
|
|
107 16F-2 0.06704 0.00000 0.00000 0.00000 0.00000
|
|
108 16F+3 0.00000 0.00000 0.00000 0.00000 -0.16782
|
|
109 16F-3 0.00000 0.00000 0.01509 0.13731 0.00000
|
|
110 17G 0 0.00000 0.00000 -0.08904 0.27599 0.00000
|
|
111 17G+1 -0.04227 0.00000 0.00000 0.00000 0.00000
|
|
112 17G-1 0.00000 -0.04227 0.00000 0.00000 0.00000
|
|
113 17G+2 0.00000 -0.09583 0.00000 0.00000 0.00000
|
|
114 17G-2 -0.09583 0.00000 0.00000 0.00000 0.00000
|
|
115 17G+3 0.00000 0.00000 0.00000 0.00000 0.12908
|
|
116 17G-3 0.00000 0.00000 -0.19589 0.08901 0.00000
|
|
117 17G+4 0.00000 0.01150 0.00000 0.00000 0.00000
|
|
118 17G-4 -0.01150 0.00000 0.00000 0.00000 0.00000
|
|
119 3 H 1S 0.00000 0.10073 0.11855 -0.07634 0.00000
|
|
120 2S 0.00000 -0.19906 -0.25252 0.14299 0.00000
|
|
121 3S 0.00000 0.67859 -0.04227 -0.61135 0.00000
|
|
122 4S 0.00000 0.25563 -0.01288 -0.24891 0.00000
|
|
123 5PX -0.64361 0.00000 0.00000 0.00000 0.17104
|
|
124 5PY 0.00000 0.26328 -0.24368 0.04226 0.00000
|
|
125 5PZ 0.00000 -0.49838 0.60685 0.64114 0.00000
|
|
126 6PX 0.70254 0.00000 0.00000 0.00000 -0.20793
|
|
127 6PY 0.00000 -0.29838 0.33924 -0.01732 0.00000
|
|
128 6PZ 0.00000 0.55274 -0.64008 -0.71151 0.00000
|
|
129 7PX -0.43802 0.00000 0.00000 0.00000 0.06935
|
|
130 7PY 0.00000 -0.01149 -0.08078 0.24551 0.00000
|
|
131 7PZ 0.00000 -0.38747 0.29122 0.39478 0.00000
|
|
132 8D 0 0.00000 0.24913 0.07812 -0.02858 0.00000
|
|
133 8D+1 -0.07540 0.00000 0.00000 0.00000 0.43359
|
|
134 8D-1 0.00000 -0.08123 0.09101 0.09158 0.00000
|
|
135 8D+2 0.00000 -0.22140 -0.03536 0.08452 0.00000
|
|
136 8D-2 -0.05723 0.00000 0.00000 0.00000 -0.22997
|
|
137 9D 0 0.00000 -0.16591 0.01561 0.07254 0.00000
|
|
138 9D+1 0.02321 0.00000 0.00000 0.00000 -0.21938
|
|
139 9D-1 0.00000 0.01283 -0.01566 0.01718 0.00000
|
|
140 9D+2 0.00000 0.06730 0.07246 0.00636 0.00000
|
|
141 9D-2 0.02719 0.00000 0.00000 0.00000 0.18636
|
|
142 10F 0 0.00000 -0.00707 -0.00057 0.05203 0.00000
|
|
143 10F+1 -0.00950 0.00000 0.00000 0.00000 0.03004
|
|
144 10F-1 0.00000 0.07343 -0.06628 -0.07337 0.00000
|
|
145 10F+2 0.00000 -0.02805 0.00452 0.05995 0.00000
|
|
146 10F-2 0.02073 0.00000 0.00000 0.00000 -0.02138
|
|
147 10F+3 0.00355 0.00000 0.00000 0.00000 0.06752
|
|
148 10F-3 0.00000 0.02303 -0.03611 0.02187 0.00000
|
|
149 4 H 1S -0.08723 -0.05036 0.11855 -0.07634 0.00000
|
|
150 2S 0.17239 0.09953 -0.25252 0.14299 0.00000
|
|
151 3S -0.58768 -0.33930 -0.04227 -0.61135 0.00000
|
|
152 4S -0.22138 -0.12782 -0.01288 -0.24891 0.00000
|
|
153 5PX 0.03656 0.39270 0.21103 -0.03660 -0.08552
|
|
154 5PY 0.39270 -0.41689 0.12184 -0.02113 0.14813
|
|
155 5PZ 0.43161 0.24919 0.60685 0.64114 0.00000
|
|
156 6PX -0.04815 -0.43341 -0.29379 0.01500 0.10396
|
|
157 6PY -0.43341 0.45231 -0.16962 0.00866 -0.18007
|
|
158 6PZ -0.47869 -0.27637 -0.64008 -0.71151 0.00000
|
|
159 7PX -0.11813 0.18469 0.06995 -0.21262 -0.03468
|
|
160 7PY 0.18469 -0.33139 0.04039 -0.12276 0.06006
|
|
161 7PZ 0.33556 0.19373 0.29122 0.39478 0.00000
|
|
162 8D 0 -0.21575 -0.12456 0.07812 -0.02858 0.00000
|
|
163 8D+1 -0.07977 -0.00252 -0.07882 -0.07931 -0.21679
|
|
164 8D-1 -0.00252 -0.07685 -0.04551 -0.04579 0.37550
|
|
165 8D+2 -0.07109 -0.09827 0.01768 -0.04226 -0.19916
|
|
166 8D-2 -0.18035 -0.07109 0.03062 -0.07319 0.11499
|
|
167 9D 0 0.14368 0.08295 0.01561 0.07254 0.00000
|
|
168 9D+1 0.01543 -0.00449 0.01356 -0.01488 0.10969
|
|
169 9D-1 -0.00449 0.02062 0.00783 -0.00859 -0.18999
|
|
170 9D+2 0.01737 0.03722 -0.03623 -0.00318 0.16139
|
|
171 9D-2 0.05728 0.01737 -0.06275 -0.00551 -0.09318
|
|
172 10F 0 0.00612 0.00353 -0.00057 0.05203 0.00000
|
|
173 10F+1 0.05270 0.03591 0.05740 0.06354 -0.01502
|
|
174 10F-1 0.03591 0.01124 0.03314 0.03669 0.02601
|
|
175 10F+2 -0.02112 0.00854 -0.00226 -0.02997 -0.01851
|
|
176 10F-2 -0.01585 -0.02112 -0.00392 -0.05192 0.01069
|
|
177 10F+3 -0.00177 0.00307 0.00000 0.00000 0.06752
|
|
178 10F-3 -0.01995 -0.01152 -0.03611 0.02187 0.00000
|
|
179 5 H 1S 0.08723 -0.05036 0.11855 -0.07634 0.00000
|
|
180 2S -0.17239 0.09953 -0.25252 0.14299 0.00000
|
|
181 3S 0.58768 -0.33930 -0.04227 -0.61135 0.00000
|
|
182 4S 0.22138 -0.12782 -0.01288 -0.24891 0.00000
|
|
183 5PX 0.03656 -0.39270 -0.21103 0.03660 -0.08552
|
|
184 5PY -0.39270 -0.41689 0.12184 -0.02113 -0.14813
|
|
185 5PZ -0.43161 0.24919 0.60685 0.64114 0.00000
|
|
186 6PX -0.04815 0.43341 0.29379 -0.01500 0.10396
|
|
187 6PY 0.43341 0.45231 -0.16962 0.00866 0.18007
|
|
188 6PZ 0.47869 -0.27637 -0.64008 -0.71151 0.00000
|
|
189 7PX -0.11813 -0.18469 -0.06995 0.21262 -0.03468
|
|
190 7PY -0.18469 -0.33139 0.04039 -0.12276 -0.06006
|
|
191 7PZ -0.33556 0.19373 0.29122 0.39478 0.00000
|
|
192 8D 0 0.21575 -0.12456 0.07812 -0.02858 0.00000
|
|
193 8D+1 -0.07977 0.00252 0.07882 0.07931 -0.21679
|
|
194 8D-1 0.00252 -0.07685 -0.04551 -0.04579 -0.37550
|
|
195 8D+2 0.07109 -0.09827 0.01768 -0.04226 0.19916
|
|
196 8D-2 -0.18035 0.07109 -0.03062 0.07319 0.11499
|
|
197 9D 0 -0.14368 0.08295 0.01561 0.07254 0.00000
|
|
198 9D+1 0.01543 0.00449 -0.01356 0.01488 0.10969
|
|
199 9D-1 0.00449 0.02062 0.00783 -0.00859 0.18999
|
|
200 9D+2 -0.01737 0.03722 -0.03623 -0.00318 -0.16139
|
|
201 9D-2 0.05728 -0.01737 0.06275 0.00551 -0.09318
|
|
202 10F 0 -0.00612 0.00353 -0.00057 0.05203 0.00000
|
|
203 10F+1 0.05270 -0.03591 -0.05740 -0.06354 -0.01502
|
|
204 10F-1 -0.03591 0.01124 0.03314 0.03669 -0.02601
|
|
205 10F+2 0.02112 0.00854 -0.00226 -0.02997 0.01851
|
|
206 10F-2 -0.01585 0.02112 0.00392 0.05192 0.01069
|
|
207 10F+3 -0.00177 -0.00307 0.00000 0.00000 0.06752
|
|
208 10F-3 0.01995 -0.01152 -0.03611 0.02187 0.00000
|
|
209 6 H 1S 0.00000 -0.10073 0.11855 0.07634 0.00000
|
|
210 2S 0.00000 0.19906 -0.25252 -0.14299 0.00000
|
|
211 3S 0.00000 -0.67859 -0.04227 0.61135 0.00000
|
|
212 4S 0.00000 -0.25563 -0.01288 0.24891 0.00000
|
|
213 5PX -0.64361 0.00000 0.00000 0.00000 0.17104
|
|
214 5PY 0.00000 0.26328 0.24368 0.04226 0.00000
|
|
215 5PZ 0.00000 -0.49838 -0.60685 0.64114 0.00000
|
|
216 6PX 0.70254 0.00000 0.00000 0.00000 -0.20793
|
|
217 6PY 0.00000 -0.29838 -0.33924 -0.01732 0.00000
|
|
218 6PZ 0.00000 0.55274 0.64008 -0.71151 0.00000
|
|
219 7PX -0.43802 0.00000 0.00000 0.00000 0.06935
|
|
220 7PY 0.00000 -0.01149 0.08078 0.24551 0.00000
|
|
221 7PZ 0.00000 -0.38747 -0.29122 0.39478 0.00000
|
|
222 8D 0 0.00000 -0.24913 0.07812 0.02858 0.00000
|
|
223 8D+1 0.07540 0.00000 0.00000 0.00000 -0.43359
|
|
224 8D-1 0.00000 0.08123 0.09101 -0.09158 0.00000
|
|
225 8D+2 0.00000 0.22140 -0.03536 -0.08452 0.00000
|
|
226 8D-2 0.05723 0.00000 0.00000 0.00000 0.22997
|
|
227 9D 0 0.00000 0.16591 0.01561 -0.07254 0.00000
|
|
228 9D+1 -0.02321 0.00000 0.00000 0.00000 0.21938
|
|
229 9D-1 0.00000 -0.01283 -0.01566 -0.01718 0.00000
|
|
230 9D+2 0.00000 -0.06730 0.07246 -0.00636 0.00000
|
|
231 9D-2 -0.02719 0.00000 0.00000 0.00000 -0.18636
|
|
232 10F 0 0.00000 -0.00707 0.00057 0.05203 0.00000
|
|
233 10F+1 -0.00950 0.00000 0.00000 0.00000 0.03004
|
|
234 10F-1 0.00000 0.07343 0.06628 -0.07337 0.00000
|
|
235 10F+2 0.00000 -0.02805 -0.00452 0.05995 0.00000
|
|
236 10F-2 0.02073 0.00000 0.00000 0.00000 -0.02138
|
|
237 10F+3 0.00355 0.00000 0.00000 0.00000 0.06752
|
|
238 10F-3 0.00000 0.02303 0.03611 0.02187 0.00000
|
|
239 7 H 1S -0.08723 0.05036 0.11855 0.07634 0.00000
|
|
240 2S 0.17239 -0.09953 -0.25252 -0.14299 0.00000
|
|
241 3S -0.58768 0.33930 -0.04227 0.61135 0.00000
|
|
242 4S -0.22138 0.12782 -0.01288 0.24891 0.00000
|
|
243 5PX 0.03656 -0.39270 0.21103 0.03660 -0.08552
|
|
244 5PY -0.39270 -0.41689 -0.12184 -0.02113 -0.14813
|
|
245 5PZ -0.43161 0.24919 -0.60685 0.64114 0.00000
|
|
246 6PX -0.04815 0.43341 -0.29379 -0.01500 0.10396
|
|
247 6PY 0.43341 0.45231 0.16962 0.00866 0.18007
|
|
248 6PZ 0.47869 -0.27637 0.64008 -0.71151 0.00000
|
|
249 7PX -0.11813 -0.18469 0.06995 0.21262 -0.03468
|
|
250 7PY -0.18469 -0.33139 -0.04039 -0.12276 -0.06006
|
|
251 7PZ -0.33556 0.19373 -0.29122 0.39478 0.00000
|
|
252 8D 0 -0.21575 0.12456 0.07812 0.02858 0.00000
|
|
253 8D+1 0.07977 -0.00252 0.07882 -0.07931 0.21679
|
|
254 8D-1 -0.00252 0.07685 -0.04551 0.04579 0.37550
|
|
255 8D+2 -0.07109 0.09827 0.01768 0.04226 -0.19916
|
|
256 8D-2 0.18035 -0.07109 -0.03062 -0.07319 -0.11499
|
|
257 9D 0 0.14368 -0.08295 0.01561 -0.07254 0.00000
|
|
258 9D+1 -0.01543 -0.00449 -0.01356 -0.01488 -0.10969
|
|
259 9D-1 -0.00449 -0.02062 0.00783 0.00859 -0.18999
|
|
260 9D+2 0.01737 -0.03722 -0.03623 0.00318 0.16139
|
|
261 9D-2 -0.05728 0.01737 0.06275 -0.00551 0.09318
|
|
262 10F 0 -0.00612 0.00353 0.00057 0.05203 0.00000
|
|
263 10F+1 0.05270 -0.03591 0.05740 -0.06354 -0.01502
|
|
264 10F-1 -0.03591 0.01124 -0.03314 0.03669 -0.02601
|
|
265 10F+2 0.02112 0.00854 0.00226 -0.02997 0.01851
|
|
266 10F-2 -0.01585 0.02112 -0.00392 0.05192 0.01069
|
|
267 10F+3 -0.00177 -0.00307 0.00000 0.00000 0.06752
|
|
268 10F-3 0.01995 -0.01152 0.03611 0.02187 0.00000
|
|
269 8 H 1S 0.08723 0.05036 0.11855 0.07634 0.00000
|
|
270 2S -0.17239 -0.09953 -0.25252 -0.14299 0.00000
|
|
271 3S 0.58768 0.33930 -0.04227 0.61135 0.00000
|
|
272 4S 0.22138 0.12782 -0.01288 0.24891 0.00000
|
|
273 5PX 0.03656 0.39270 -0.21103 -0.03660 -0.08552
|
|
274 5PY 0.39270 -0.41689 -0.12184 -0.02113 0.14813
|
|
275 5PZ 0.43161 0.24919 -0.60685 0.64114 0.00000
|
|
276 6PX -0.04815 -0.43341 0.29379 0.01500 0.10396
|
|
277 6PY -0.43341 0.45231 0.16962 0.00866 -0.18007
|
|
278 6PZ -0.47869 -0.27637 0.64008 -0.71151 0.00000
|
|
279 7PX -0.11813 0.18469 -0.06995 -0.21262 -0.03468
|
|
280 7PY 0.18469 -0.33139 -0.04039 -0.12276 0.06006
|
|
281 7PZ 0.33556 0.19373 -0.29122 0.39478 0.00000
|
|
282 8D 0 0.21575 0.12456 0.07812 0.02858 0.00000
|
|
283 8D+1 0.07977 0.00252 -0.07882 0.07931 0.21679
|
|
284 8D-1 0.00252 0.07685 -0.04551 0.04579 -0.37550
|
|
285 8D+2 0.07109 0.09827 0.01768 0.04226 0.19916
|
|
286 8D-2 0.18035 0.07109 0.03062 0.07319 -0.11499
|
|
287 9D 0 -0.14368 -0.08295 0.01561 -0.07254 0.00000
|
|
288 9D+1 -0.01543 0.00449 0.01356 0.01488 -0.10969
|
|
289 9D-1 0.00449 -0.02062 0.00783 0.00859 0.18999
|
|
290 9D+2 -0.01737 -0.03722 -0.03623 0.00318 -0.16139
|
|
291 9D-2 -0.05728 -0.01737 -0.06275 0.00551 0.09318
|
|
292 10F 0 0.00612 0.00353 0.00057 0.05203 0.00000
|
|
293 10F+1 0.05270 0.03591 -0.05740 0.06354 -0.01502
|
|
294 10F-1 0.03591 0.01124 -0.03314 0.03669 0.02601
|
|
295 10F+2 -0.02112 0.00854 0.00226 -0.02997 -0.01851
|
|
296 10F-2 -0.01585 -0.02112 0.00392 -0.05192 0.01069
|
|
297 10F+3 -0.00177 0.00307 0.00000 0.00000 0.06752
|
|
298 10F-3 -0.01995 -0.01152 0.03611 0.02187 0.00000
|
|
256 257 258 259 260
|
|
(EG)--V (EG)--V (A2G)--V (EU)--V (EU)--V
|
|
Eigenvalues -- 8.33811 8.33811 8.35498 8.37486 8.37486
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 -0.39197 0.00000 -0.34818 0.00000
|
|
8 7PY -0.39197 0.00000 0.00000 0.00000 0.34818
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 -0.46361 0.00000 -0.41237 0.00000
|
|
11 8PY -0.46361 0.00000 0.00000 0.00000 0.41237
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.68586 0.00000 0.57520 0.00000
|
|
14 9PY 0.68586 0.00000 0.00000 0.00000 -0.57520
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.28907 0.00000 0.87200 0.00000
|
|
17 10PY 0.28907 0.00000 0.00000 0.00000 -0.87200
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 -0.04127 0.00000 0.19976 0.00000
|
|
20 11PY -0.04127 0.00000 0.00000 0.00000 -0.19976
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.35192 0.00000 0.21642 0.00000
|
|
24 12D-1 0.35192 0.00000 0.00000 0.00000 -0.21642
|
|
25 12D+2 -0.14924 0.00000 0.00000 0.00000 0.64026
|
|
26 12D-2 0.00000 -0.14924 0.00000 -0.64026 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.14917 0.00000 0.18794 0.00000
|
|
29 13D-1 0.14917 0.00000 0.00000 0.00000 -0.18794
|
|
30 13D+2 -0.24822 0.00000 0.00000 0.00000 0.23671
|
|
31 13D-2 0.00000 -0.24822 0.00000 -0.23671 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 -0.05512 0.00000 -0.04909 0.00000
|
|
34 14D-1 -0.05512 0.00000 0.00000 0.00000 0.04909
|
|
35 14D+2 0.08620 0.00000 0.00000 0.00000 -0.06980
|
|
36 14D-2 0.00000 0.08620 0.00000 0.06980 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 -0.10176 0.00000 -0.07818 0.00000
|
|
39 15F-1 -0.10176 0.00000 0.00000 0.00000 0.07818
|
|
40 15F+2 -0.12182 0.00000 0.00000 0.00000 0.12812
|
|
41 15F-2 0.00000 -0.12182 0.00000 -0.12812 0.00000
|
|
42 15F+3 0.00000 0.00000 0.18813 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 -0.20897 0.00000 -0.10125 0.00000
|
|
46 16F-1 -0.20897 0.00000 0.00000 0.00000 0.10125
|
|
47 16F+2 0.18478 0.00000 0.00000 0.00000 -0.12833
|
|
48 16F-2 0.00000 0.18478 0.00000 0.12833 0.00000
|
|
49 16F+3 0.00000 0.00000 -0.07227 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.01196 0.00000 -0.00715 0.00000
|
|
53 17G-1 0.01196 0.00000 0.00000 0.00000 0.00715
|
|
54 17G+2 0.12898 0.00000 0.00000 0.00000 -0.07883
|
|
55 17G-2 0.00000 0.12898 0.00000 0.07883 0.00000
|
|
56 17G+3 0.00000 0.00000 -0.04363 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.27650 0.00000 0.00000 0.00000 -0.28456
|
|
59 17G-4 0.00000 -0.27650 0.00000 -0.28456 0.00000
|
|
60 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 7PX 0.00000 0.39197 0.00000 -0.34818 0.00000
|
|
67 7PY 0.39197 0.00000 0.00000 0.00000 0.34818
|
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 8PX 0.00000 0.46361 0.00000 -0.41237 0.00000
|
|
70 8PY 0.46361 0.00000 0.00000 0.00000 0.41237
|
|
71 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 9PX 0.00000 -0.68586 0.00000 0.57520 0.00000
|
|
73 9PY -0.68586 0.00000 0.00000 0.00000 -0.57520
|
|
74 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 10PX 0.00000 -0.28907 0.00000 0.87200 0.00000
|
|
76 10PY -0.28907 0.00000 0.00000 0.00000 -0.87200
|
|
77 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 11PX 0.00000 0.04127 0.00000 0.19976 0.00000
|
|
79 11PY 0.04127 0.00000 0.00000 0.00000 -0.19976
|
|
80 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 12D+1 0.00000 0.35192 0.00000 -0.21642 0.00000
|
|
83 12D-1 0.35192 0.00000 0.00000 0.00000 0.21642
|
|
84 12D+2 -0.14924 0.00000 0.00000 0.00000 -0.64026
|
|
85 12D-2 0.00000 -0.14924 0.00000 0.64026 0.00000
|
|
86 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 13D+1 0.00000 0.14917 0.00000 -0.18794 0.00000
|
|
88 13D-1 0.14917 0.00000 0.00000 0.00000 0.18794
|
|
89 13D+2 -0.24822 0.00000 0.00000 0.00000 -0.23671
|
|
90 13D-2 0.00000 -0.24822 0.00000 0.23671 0.00000
|
|
91 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14D+1 0.00000 -0.05512 0.00000 0.04909 0.00000
|
|
93 14D-1 -0.05512 0.00000 0.00000 0.00000 -0.04909
|
|
94 14D+2 0.08620 0.00000 0.00000 0.00000 0.06980
|
|
95 14D-2 0.00000 0.08620 0.00000 -0.06980 0.00000
|
|
96 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 15F+1 0.00000 0.10176 0.00000 -0.07818 0.00000
|
|
98 15F-1 0.10176 0.00000 0.00000 0.00000 0.07818
|
|
99 15F+2 0.12182 0.00000 0.00000 0.00000 0.12812
|
|
100 15F-2 0.00000 0.12182 0.00000 -0.12812 0.00000
|
|
101 15F+3 0.00000 0.00000 -0.18813 0.00000 0.00000
|
|
102 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 16F+1 0.00000 0.20897 0.00000 -0.10125 0.00000
|
|
105 16F-1 0.20897 0.00000 0.00000 0.00000 0.10125
|
|
106 16F+2 -0.18478 0.00000 0.00000 0.00000 -0.12833
|
|
107 16F-2 0.00000 -0.18478 0.00000 0.12833 0.00000
|
|
108 16F+3 0.00000 0.00000 0.07227 0.00000 0.00000
|
|
109 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 17G+1 0.00000 0.01196 0.00000 0.00715 0.00000
|
|
112 17G-1 0.01196 0.00000 0.00000 0.00000 -0.00715
|
|
113 17G+2 0.12898 0.00000 0.00000 0.00000 0.07883
|
|
114 17G-2 0.00000 0.12898 0.00000 -0.07883 0.00000
|
|
115 17G+3 0.00000 0.00000 -0.04363 0.00000 0.00000
|
|
116 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 17G+4 0.27650 0.00000 0.00000 0.00000 0.28456
|
|
118 17G-4 0.00000 -0.27650 0.00000 0.28456 0.00000
|
|
119 3 H 1S 0.01376 0.00000 0.00000 0.00000 0.08796
|
|
120 2S -0.06205 0.00000 0.00000 0.00000 -0.13632
|
|
121 3S -0.59116 0.00000 0.00000 0.00000 1.11234
|
|
122 4S -0.19201 0.00000 0.00000 0.00000 0.43031
|
|
123 5PX 0.00000 0.45451 -0.08769 0.67553 0.00000
|
|
124 5PY 0.46479 0.00000 0.00000 0.00000 -0.31405
|
|
125 5PZ -0.56698 0.00000 0.00000 0.00000 0.21362
|
|
126 6PX 0.00000 -0.53838 0.08674 -0.80452 0.00000
|
|
127 6PY -0.44177 0.00000 0.00000 0.00000 0.28066
|
|
128 6PZ 0.69624 0.00000 0.00000 0.00000 -0.28898
|
|
129 7PX 0.00000 0.14861 0.01411 0.37682 0.00000
|
|
130 7PY 0.44123 0.00000 0.00000 0.00000 -0.45972
|
|
131 7PZ -0.12454 0.00000 0.00000 0.00000 -0.13049
|
|
132 8D 0 0.04737 0.00000 0.00000 0.00000 -0.23120
|
|
133 8D+1 0.00000 -0.03463 0.36771 0.08955 0.00000
|
|
134 8D-1 -0.17984 0.00000 0.00000 0.00000 0.19991
|
|
135 8D+2 -0.21784 0.00000 0.00000 0.00000 0.27888
|
|
136 8D-2 0.00000 0.11212 -0.34611 0.08097 0.00000
|
|
137 9D 0 -0.11933 0.00000 0.00000 0.00000 0.19832
|
|
138 9D+1 0.00000 0.06659 -0.20526 0.00148 0.00000
|
|
139 9D-1 -0.03621 0.00000 0.00000 0.00000 -0.01397
|
|
140 9D+2 0.12093 0.00000 0.00000 0.00000 -0.18223
|
|
141 9D-2 0.00000 0.05912 0.20313 0.06787 0.00000
|
|
142 10F 0 0.04640 0.00000 0.00000 0.00000 -0.06431
|
|
143 10F+1 0.00000 -0.02033 0.02404 -0.02323 0.00000
|
|
144 10F-1 0.13038 0.00000 0.00000 0.00000 -0.09401
|
|
145 10F+2 -0.04336 0.00000 0.00000 0.00000 0.02175
|
|
146 10F-2 0.00000 -0.05291 -0.00574 -0.04810 0.00000
|
|
147 10F+3 0.00000 0.09869 0.04241 0.09373 0.00000
|
|
148 10F-3 0.04838 0.00000 0.00000 0.00000 -0.01386
|
|
149 4 H 1S -0.00688 -0.01191 0.00000 0.07618 -0.04398
|
|
150 2S 0.03103 0.05374 0.00000 -0.11806 0.06816
|
|
151 3S 0.29558 0.51196 0.00000 0.96331 -0.55617
|
|
152 4S 0.09601 0.16629 0.00000 0.37266 -0.21515
|
|
153 5PX 0.00445 0.46222 0.04385 0.40442 0.15653
|
|
154 5PY 0.45708 0.00445 -0.07594 -0.15653 -0.58516
|
|
155 5PZ 0.28349 0.49102 0.00000 0.18500 -0.10681
|
|
156 6PX 0.04183 -0.46593 -0.04337 -0.41162 -0.22684
|
|
157 6PY -0.51423 0.04183 0.07512 0.22684 0.67355
|
|
158 6PZ -0.34812 -0.60296 0.00000 -0.25026 0.14449
|
|
159 7PX 0.12671 0.36808 -0.00706 0.43899 -0.03589
|
|
160 7PY 0.22177 0.12671 0.01222 0.03589 -0.39755
|
|
161 7PZ 0.06227 0.10786 0.00000 -0.11300 0.06524
|
|
162 8D 0 -0.02368 -0.04102 0.00000 -0.20023 0.11560
|
|
163 8D+1 -0.06288 -0.14354 -0.18386 -0.12754 0.12534
|
|
164 8D-1 -0.07093 -0.06288 0.31845 -0.12534 -0.01718
|
|
165 8D+2 0.02963 -0.14288 -0.29974 -0.15582 0.00899
|
|
166 8D-2 -0.14288 -0.13535 0.17305 -0.18892 0.15582
|
|
167 9D 0 0.05966 0.10334 0.00000 0.17175 -0.09916
|
|
168 9D+1 -0.04451 -0.01051 0.10263 0.01085 -0.00541
|
|
169 9D-1 0.04089 -0.04451 -0.17776 0.00541 -0.00460
|
|
170 9D+2 0.07457 0.02677 0.17592 0.04952 -0.09646
|
|
171 9D-2 0.02677 0.10548 -0.10157 0.15364 -0.04952
|
|
172 10F 0 -0.02320 -0.04018 0.00000 -0.05570 0.03216
|
|
173 10F+1 0.06526 0.09270 -0.01202 0.06470 -0.05077
|
|
174 10F-1 0.01735 0.06526 0.02082 0.05077 -0.00608
|
|
175 10F+2 -0.05052 0.00413 -0.00497 0.01141 0.04151
|
|
176 10F-2 0.00413 -0.04575 0.00287 -0.02833 -0.01141
|
|
177 10F+3 0.08547 -0.04935 0.04241 -0.04686 -0.08117
|
|
178 10F-3 -0.02419 -0.04190 0.00000 -0.01201 0.00693
|
|
179 5 H 1S -0.00688 0.01191 0.00000 -0.07618 -0.04398
|
|
180 2S 0.03103 -0.05374 0.00000 0.11806 0.06816
|
|
181 3S 0.29558 -0.51196 0.00000 -0.96331 -0.55617
|
|
182 4S 0.09601 -0.16629 0.00000 -0.37266 -0.21515
|
|
183 5PX -0.00445 0.46222 0.04385 0.40442 -0.15653
|
|
184 5PY 0.45708 -0.00445 0.07594 0.15653 -0.58516
|
|
185 5PZ 0.28349 -0.49102 0.00000 -0.18500 -0.10681
|
|
186 6PX -0.04183 -0.46593 -0.04337 -0.41162 0.22684
|
|
187 6PY -0.51423 -0.04183 -0.07512 -0.22684 0.67355
|
|
188 6PZ -0.34812 0.60296 0.00000 0.25026 0.14449
|
|
189 7PX -0.12671 0.36808 -0.00706 0.43899 0.03589
|
|
190 7PY 0.22177 -0.12671 -0.01222 -0.03589 -0.39755
|
|
191 7PZ 0.06227 -0.10786 0.00000 0.11300 0.06524
|
|
192 8D 0 -0.02368 0.04102 0.00000 0.20023 0.11560
|
|
193 8D+1 0.06288 -0.14354 -0.18386 -0.12754 -0.12534
|
|
194 8D-1 -0.07093 0.06288 -0.31845 0.12534 -0.01718
|
|
195 8D+2 0.02963 0.14288 0.29974 0.15582 0.00899
|
|
196 8D-2 0.14288 -0.13535 0.17305 -0.18892 -0.15582
|
|
197 9D 0 0.05966 -0.10334 0.00000 -0.17175 -0.09916
|
|
198 9D+1 0.04451 -0.01051 0.10263 0.01085 0.00541
|
|
199 9D-1 0.04089 0.04451 0.17776 -0.00541 -0.00460
|
|
200 9D+2 0.07457 -0.02677 -0.17592 -0.04952 -0.09646
|
|
201 9D-2 -0.02677 0.10548 -0.10157 0.15364 0.04952
|
|
202 10F 0 -0.02320 0.04018 0.00000 0.05570 0.03216
|
|
203 10F+1 -0.06526 0.09270 -0.01202 0.06470 0.05077
|
|
204 10F-1 0.01735 -0.06526 -0.02082 -0.05077 -0.00608
|
|
205 10F+2 -0.05052 -0.00413 0.00497 -0.01141 0.04151
|
|
206 10F-2 -0.00413 -0.04575 0.00287 -0.02833 0.01141
|
|
207 10F+3 -0.08547 -0.04935 0.04241 -0.04686 0.08117
|
|
208 10F-3 -0.02419 0.04190 0.00000 0.01201 0.00693
|
|
209 6 H 1S 0.01376 0.00000 0.00000 0.00000 -0.08796
|
|
210 2S -0.06205 0.00000 0.00000 0.00000 0.13632
|
|
211 3S -0.59116 0.00000 0.00000 0.00000 -1.11234
|
|
212 4S -0.19201 0.00000 0.00000 0.00000 -0.43031
|
|
213 5PX 0.00000 -0.45451 0.08769 0.67553 0.00000
|
|
214 5PY -0.46479 0.00000 0.00000 0.00000 -0.31405
|
|
215 5PZ 0.56698 0.00000 0.00000 0.00000 0.21362
|
|
216 6PX 0.00000 0.53838 -0.08674 -0.80452 0.00000
|
|
217 6PY 0.44177 0.00000 0.00000 0.00000 0.28066
|
|
218 6PZ -0.69624 0.00000 0.00000 0.00000 -0.28898
|
|
219 7PX 0.00000 -0.14861 -0.01411 0.37682 0.00000
|
|
220 7PY -0.44123 0.00000 0.00000 0.00000 -0.45972
|
|
221 7PZ 0.12454 0.00000 0.00000 0.00000 -0.13049
|
|
222 8D 0 0.04737 0.00000 0.00000 0.00000 0.23120
|
|
223 8D+1 0.00000 -0.03463 0.36771 -0.08955 0.00000
|
|
224 8D-1 -0.17984 0.00000 0.00000 0.00000 -0.19991
|
|
225 8D+2 -0.21784 0.00000 0.00000 0.00000 -0.27888
|
|
226 8D-2 0.00000 0.11212 -0.34611 -0.08097 0.00000
|
|
227 9D 0 -0.11933 0.00000 0.00000 0.00000 -0.19832
|
|
228 9D+1 0.00000 0.06659 -0.20526 -0.00148 0.00000
|
|
229 9D-1 -0.03621 0.00000 0.00000 0.00000 0.01397
|
|
230 9D+2 0.12093 0.00000 0.00000 0.00000 0.18223
|
|
231 9D-2 0.00000 0.05912 0.20313 -0.06787 0.00000
|
|
232 10F 0 -0.04640 0.00000 0.00000 0.00000 -0.06431
|
|
233 10F+1 0.00000 0.02033 -0.02404 -0.02323 0.00000
|
|
234 10F-1 -0.13038 0.00000 0.00000 0.00000 -0.09401
|
|
235 10F+2 0.04336 0.00000 0.00000 0.00000 0.02175
|
|
236 10F-2 0.00000 0.05291 0.00574 -0.04810 0.00000
|
|
237 10F+3 0.00000 -0.09869 -0.04241 0.09373 0.00000
|
|
238 10F-3 -0.04838 0.00000 0.00000 0.00000 -0.01386
|
|
239 7 H 1S -0.00688 0.01191 0.00000 0.07618 0.04398
|
|
240 2S 0.03103 -0.05374 0.00000 -0.11806 -0.06816
|
|
241 3S 0.29558 -0.51196 0.00000 0.96331 0.55617
|
|
242 4S 0.09601 -0.16629 0.00000 0.37266 0.21515
|
|
243 5PX 0.00445 -0.46222 -0.04385 0.40442 -0.15653
|
|
244 5PY -0.45708 0.00445 -0.07594 0.15653 -0.58516
|
|
245 5PZ -0.28349 0.49102 0.00000 -0.18500 -0.10681
|
|
246 6PX 0.04183 0.46593 0.04337 -0.41162 0.22684
|
|
247 6PY 0.51423 0.04183 0.07512 -0.22684 0.67355
|
|
248 6PZ 0.34812 -0.60296 0.00000 0.25026 0.14449
|
|
249 7PX 0.12671 -0.36808 0.00706 0.43899 0.03589
|
|
250 7PY -0.22177 0.12671 0.01222 -0.03589 -0.39755
|
|
251 7PZ -0.06227 0.10786 0.00000 0.11300 0.06524
|
|
252 8D 0 -0.02368 0.04102 0.00000 -0.20023 -0.11560
|
|
253 8D+1 0.06288 -0.14354 -0.18386 0.12754 0.12534
|
|
254 8D-1 -0.07093 0.06288 -0.31845 -0.12534 0.01718
|
|
255 8D+2 0.02963 0.14288 0.29974 -0.15582 -0.00899
|
|
256 8D-2 0.14288 -0.13535 0.17305 0.18892 0.15582
|
|
257 9D 0 0.05966 -0.10334 0.00000 0.17175 0.09916
|
|
258 9D+1 0.04451 -0.01051 0.10263 -0.01085 -0.00541
|
|
259 9D-1 0.04089 0.04451 0.17776 0.00541 0.00460
|
|
260 9D+2 0.07457 -0.02677 -0.17592 0.04952 0.09646
|
|
261 9D-2 -0.02677 0.10548 -0.10157 -0.15364 -0.04952
|
|
262 10F 0 0.02320 -0.04018 0.00000 0.05570 0.03216
|
|
263 10F+1 0.06526 -0.09270 0.01202 0.06470 0.05077
|
|
264 10F-1 -0.01735 0.06526 0.02082 -0.05077 -0.00608
|
|
265 10F+2 0.05052 0.00413 -0.00497 -0.01141 0.04151
|
|
266 10F-2 0.00413 0.04575 -0.00287 -0.02833 0.01141
|
|
267 10F+3 0.08547 0.04935 -0.04241 -0.04686 0.08117
|
|
268 10F-3 0.02419 -0.04190 0.00000 0.01201 0.00693
|
|
269 8 H 1S -0.00688 -0.01191 0.00000 -0.07618 0.04398
|
|
270 2S 0.03103 0.05374 0.00000 0.11806 -0.06816
|
|
271 3S 0.29558 0.51196 0.00000 -0.96331 0.55617
|
|
272 4S 0.09601 0.16629 0.00000 -0.37266 0.21515
|
|
273 5PX -0.00445 -0.46222 -0.04385 0.40442 0.15653
|
|
274 5PY -0.45708 -0.00445 0.07594 -0.15653 -0.58516
|
|
275 5PZ -0.28349 -0.49102 0.00000 0.18500 -0.10681
|
|
276 6PX -0.04183 0.46593 0.04337 -0.41162 -0.22684
|
|
277 6PY 0.51423 -0.04183 -0.07512 0.22684 0.67355
|
|
278 6PZ 0.34812 0.60296 0.00000 -0.25026 0.14449
|
|
279 7PX -0.12671 -0.36808 0.00706 0.43899 -0.03589
|
|
280 7PY -0.22177 -0.12671 -0.01222 0.03589 -0.39755
|
|
281 7PZ -0.06227 -0.10786 0.00000 -0.11300 0.06524
|
|
282 8D 0 -0.02368 -0.04102 0.00000 0.20023 -0.11560
|
|
283 8D+1 -0.06288 -0.14354 -0.18386 0.12754 -0.12534
|
|
284 8D-1 -0.07093 -0.06288 0.31845 0.12534 0.01718
|
|
285 8D+2 0.02963 -0.14288 -0.29974 0.15582 -0.00899
|
|
286 8D-2 -0.14288 -0.13535 0.17305 0.18892 -0.15582
|
|
287 9D 0 0.05966 0.10334 0.00000 -0.17175 0.09916
|
|
288 9D+1 -0.04451 -0.01051 0.10263 -0.01085 0.00541
|
|
289 9D-1 0.04089 -0.04451 -0.17776 -0.00541 0.00460
|
|
290 9D+2 0.07457 0.02677 0.17592 -0.04952 0.09646
|
|
291 9D-2 0.02677 0.10548 -0.10157 -0.15364 0.04952
|
|
292 10F 0 0.02320 0.04018 0.00000 -0.05570 0.03216
|
|
293 10F+1 -0.06526 -0.09270 0.01202 0.06470 -0.05077
|
|
294 10F-1 -0.01735 -0.06526 -0.02082 0.05077 -0.00608
|
|
295 10F+2 0.05052 -0.00413 0.00497 0.01141 0.04151
|
|
296 10F-2 -0.00413 0.04575 -0.00287 -0.02833 -0.01141
|
|
297 10F+3 -0.08547 0.04935 -0.04241 -0.04686 -0.08117
|
|
298 10F-3 0.02419 0.04190 0.00000 -0.01201 0.00693
|
|
261 262 263 264 265
|
|
(A1U)--V (A2U)--V (EG)--V (EG)--V (EU)--V
|
|
Eigenvalues -- 8.41661 8.44435 8.44501 8.44501 8.48705
|
|
1 1 Si 1S 0.00000 -0.06486 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.74996 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -1.03023 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -2.84558 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 5.95196 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.20792 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00440 0.00000 0.11488
|
|
8 7PY 0.00000 0.00000 0.00000 0.00440 0.00000
|
|
9 7PZ 0.00000 -0.39724 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.01173 0.00000 0.13775
|
|
11 8PY 0.00000 0.00000 0.00000 0.01173 0.00000
|
|
12 8PZ 0.00000 -0.42940 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 -0.07150 0.00000 -0.15874
|
|
14 9PY 0.00000 0.00000 0.00000 -0.07150 0.00000
|
|
15 9PZ 0.00000 0.98182 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 1.15109 0.00000 -0.62867
|
|
17 10PY 0.00000 0.00000 0.00000 1.15109 0.00000
|
|
18 10PZ 0.00000 -1.20400 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.32197 0.00000 -0.02133
|
|
20 11PY 0.00000 0.00000 0.00000 0.32197 0.00000
|
|
21 11PZ 0.00000 -0.31985 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.44615 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 -0.56743 0.00000 -0.35891
|
|
24 12D-1 0.00000 0.00000 0.00000 -0.56743 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 -0.26492 0.00000
|
|
26 12D-2 0.00000 0.00000 -0.26492 0.00000 0.12544
|
|
27 13D 0 0.00000 -0.05712 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.04726 0.00000 0.08280
|
|
29 13D-1 0.00000 0.00000 0.00000 0.04726 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 -0.16784 0.00000
|
|
31 13D-2 0.00000 0.00000 -0.16784 0.00000 0.16570
|
|
32 14D 0 0.00000 -0.10437 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.04959 0.00000 -0.00637
|
|
34 14D-1 0.00000 0.00000 0.00000 0.04959 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 -0.00017 0.00000
|
|
36 14D-2 0.00000 0.00000 -0.00017 0.00000 -0.01889
|
|
37 15F 0 0.00000 -0.62812 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.40357 0.00000 0.12867
|
|
39 15F-1 0.00000 0.00000 0.00000 0.40357 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 -0.04146 0.00000
|
|
41 15F-2 0.00000 0.00000 -0.04146 0.00000 0.25902
|
|
42 15F+3 0.05874 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 -0.30235 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 -0.24862 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 -0.01373 0.00000 0.13938
|
|
46 16F-1 0.00000 0.00000 0.00000 -0.01373 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 -0.05456 0.00000
|
|
48 16F-2 0.00000 0.00000 -0.05456 0.00000 -0.14901
|
|
49 16F+3 0.37641 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 -0.30349 0.00000 0.00000 0.00000
|
|
51 17G 0 0.00000 -0.01205 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 -0.01303 0.00000 0.08878
|
|
53 17G-1 0.00000 0.00000 0.00000 -0.01303 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 -0.05017 0.00000
|
|
55 17G-2 0.00000 0.00000 -0.05017 0.00000 -0.28914
|
|
56 17G+3 0.29910 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 -0.20603 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.06646 0.00000
|
|
59 17G-4 0.00000 0.00000 -0.06646 0.00000 0.04347
|
|
60 2 Si 1S 0.00000 0.06486 0.00000 0.00000 0.00000
|
|
61 2S 0.00000 0.74996 0.00000 0.00000 0.00000
|
|
62 3S 0.00000 1.03023 0.00000 0.00000 0.00000
|
|
63 4S 0.00000 2.84558 0.00000 0.00000 0.00000
|
|
64 5S 0.00000 -5.95196 0.00000 0.00000 0.00000
|
|
65 6S 0.00000 -0.20792 0.00000 0.00000 0.00000
|
|
66 7PX 0.00000 0.00000 -0.00440 0.00000 0.11488
|
|
67 7PY 0.00000 0.00000 0.00000 -0.00440 0.00000
|
|
68 7PZ 0.00000 -0.39724 0.00000 0.00000 0.00000
|
|
69 8PX 0.00000 0.00000 -0.01173 0.00000 0.13775
|
|
70 8PY 0.00000 0.00000 0.00000 -0.01173 0.00000
|
|
71 8PZ 0.00000 -0.42940 0.00000 0.00000 0.00000
|
|
72 9PX 0.00000 0.00000 0.07150 0.00000 -0.15874
|
|
73 9PY 0.00000 0.00000 0.00000 0.07150 0.00000
|
|
74 9PZ 0.00000 0.98182 0.00000 0.00000 0.00000
|
|
75 10PX 0.00000 0.00000 -1.15109 0.00000 -0.62867
|
|
76 10PY 0.00000 0.00000 0.00000 -1.15109 0.00000
|
|
77 10PZ 0.00000 -1.20400 0.00000 0.00000 0.00000
|
|
78 11PX 0.00000 0.00000 -0.32197 0.00000 -0.02133
|
|
79 11PY 0.00000 0.00000 0.00000 -0.32197 0.00000
|
|
80 11PZ 0.00000 -0.31985 0.00000 0.00000 0.00000
|
|
81 12D 0 0.00000 -0.44615 0.00000 0.00000 0.00000
|
|
82 12D+1 0.00000 0.00000 -0.56743 0.00000 0.35891
|
|
83 12D-1 0.00000 0.00000 0.00000 -0.56743 0.00000
|
|
84 12D+2 0.00000 0.00000 0.00000 -0.26492 0.00000
|
|
85 12D-2 0.00000 0.00000 -0.26492 0.00000 -0.12544
|
|
86 13D 0 0.00000 0.05712 0.00000 0.00000 0.00000
|
|
87 13D+1 0.00000 0.00000 0.04726 0.00000 -0.08280
|
|
88 13D-1 0.00000 0.00000 0.00000 0.04726 0.00000
|
|
89 13D+2 0.00000 0.00000 0.00000 -0.16784 0.00000
|
|
90 13D-2 0.00000 0.00000 -0.16784 0.00000 -0.16570
|
|
91 14D 0 0.00000 0.10437 0.00000 0.00000 0.00000
|
|
92 14D+1 0.00000 0.00000 0.04959 0.00000 0.00637
|
|
93 14D-1 0.00000 0.00000 0.00000 0.04959 0.00000
|
|
94 14D+2 0.00000 0.00000 0.00000 -0.00017 0.00000
|
|
95 14D-2 0.00000 0.00000 -0.00017 0.00000 0.01889
|
|
96 15F 0 0.00000 -0.62812 0.00000 0.00000 0.00000
|
|
97 15F+1 0.00000 0.00000 -0.40357 0.00000 0.12867
|
|
98 15F-1 0.00000 0.00000 0.00000 -0.40357 0.00000
|
|
99 15F+2 0.00000 0.00000 0.00000 0.04146 0.00000
|
|
100 15F-2 0.00000 0.00000 0.04146 0.00000 0.25902
|
|
101 15F+3 0.05874 0.00000 0.00000 0.00000 0.00000
|
|
102 15F-3 0.00000 -0.30235 0.00000 0.00000 0.00000
|
|
103 16F 0 0.00000 -0.24862 0.00000 0.00000 0.00000
|
|
104 16F+1 0.00000 0.00000 0.01373 0.00000 0.13938
|
|
105 16F-1 0.00000 0.00000 0.00000 0.01373 0.00000
|
|
106 16F+2 0.00000 0.00000 0.00000 0.05456 0.00000
|
|
107 16F-2 0.00000 0.00000 0.05456 0.00000 -0.14901
|
|
108 16F+3 0.37641 0.00000 0.00000 0.00000 0.00000
|
|
109 16F-3 0.00000 -0.30349 0.00000 0.00000 0.00000
|
|
110 17G 0 0.00000 0.01205 0.00000 0.00000 0.00000
|
|
111 17G+1 0.00000 0.00000 -0.01303 0.00000 -0.08878
|
|
112 17G-1 0.00000 0.00000 0.00000 -0.01303 0.00000
|
|
113 17G+2 0.00000 0.00000 0.00000 -0.05017 0.00000
|
|
114 17G-2 0.00000 0.00000 -0.05017 0.00000 0.28914
|
|
115 17G+3 -0.29910 0.00000 0.00000 0.00000 0.00000
|
|
116 17G-3 0.00000 0.20603 0.00000 0.00000 0.00000
|
|
117 17G+4 0.00000 0.00000 0.00000 0.06646 0.00000
|
|
118 17G-4 0.00000 0.00000 -0.06646 0.00000 -0.04347
|
|
119 3 H 1S 0.00000 0.12432 0.00000 -0.06933 0.00000
|
|
120 2S 0.00000 -0.18020 0.00000 0.16662 0.00000
|
|
121 3S 0.00000 -1.29813 0.00000 -0.66244 0.00000
|
|
122 4S 0.00000 0.23074 0.00000 -0.19510 0.00000
|
|
123 5PX -0.59439 0.00000 0.11084 0.00000 -0.07962
|
|
124 5PY 0.00000 -0.48376 0.00000 -0.19479 0.00000
|
|
125 5PZ 0.00000 -0.06169 0.00000 0.31273 0.00000
|
|
126 6PX 0.71221 0.00000 -0.13812 0.00000 0.09416
|
|
127 6PY 0.00000 0.66290 0.00000 0.23627 0.00000
|
|
128 6PZ 0.00000 0.09943 0.00000 -0.37610 0.00000
|
|
129 7PX -0.16067 0.00000 0.10733 0.00000 -0.03309
|
|
130 7PY 0.00000 0.27029 0.00000 0.15501 0.00000
|
|
131 7PZ 0.00000 0.14953 0.00000 0.29988 0.00000
|
|
132 8D 0 0.00000 -0.21930 0.00000 0.55277 0.00000
|
|
133 8D+1 -0.00965 0.00000 0.11978 0.00000 -0.04666
|
|
134 8D-1 0.00000 0.10415 0.00000 -0.21222 0.00000
|
|
135 8D+2 0.00000 0.23295 0.00000 -0.28647 0.00000
|
|
136 8D-2 -0.26011 0.00000 -0.09548 0.00000 -0.10223
|
|
137 9D 0 0.00000 0.19164 0.00000 -0.31547 0.00000
|
|
138 9D+1 -0.03257 0.00000 -0.06018 0.00000 0.04550
|
|
139 9D-1 0.00000 -0.11214 0.00000 0.13112 0.00000
|
|
140 9D+2 0.00000 -0.02940 0.00000 0.22327 0.00000
|
|
141 9D-2 -0.02193 0.00000 0.06091 0.00000 0.02018
|
|
142 10F 0 0.00000 -0.01041 0.00000 0.03740 0.00000
|
|
143 10F+1 -0.03192 0.00000 -0.02729 0.00000 -0.02839
|
|
144 10F-1 0.00000 -0.05157 0.00000 0.01777 0.00000
|
|
145 10F+2 0.00000 -0.02731 0.00000 0.00350 0.00000
|
|
146 10F-2 0.06089 0.00000 0.00334 0.00000 -0.03704
|
|
147 10F+3 -0.11333 0.00000 0.01088 0.00000 -0.05264
|
|
148 10F-3 0.00000 -0.01506 0.00000 -0.04412 0.00000
|
|
149 4 H 1S 0.00000 0.12432 0.06004 0.03467 -0.01817
|
|
150 2S 0.00000 -0.18020 -0.14429 -0.08331 0.01207
|
|
151 3S 0.00000 -1.29813 0.57369 0.33122 -0.51923
|
|
152 4S 0.00000 0.23074 0.16896 0.09755 -0.11111
|
|
153 5PX 0.29719 0.41895 -0.11838 -0.13234 -0.26211
|
|
154 5PY -0.51476 0.24188 -0.13234 0.03443 -0.10536
|
|
155 5PZ 0.00000 -0.06169 -0.27083 -0.15636 -0.52279
|
|
156 6PX -0.35610 -0.57409 0.14267 0.16211 0.29065
|
|
157 6PY 0.61679 -0.33145 0.16211 -0.04452 0.11345
|
|
158 6PZ 0.00000 0.09943 0.32571 0.18805 0.66037
|
|
159 7PX 0.08034 -0.23408 0.14309 0.02064 -0.23172
|
|
160 7PY -0.13915 -0.13515 0.02064 0.11925 -0.11468
|
|
161 7PZ 0.00000 0.14953 -0.25970 -0.14994 -0.21713
|
|
162 8D 0 0.00000 -0.21930 -0.47871 -0.27638 -0.42040
|
|
163 8D+1 0.00482 -0.09020 -0.12922 -0.14376 -0.06191
|
|
164 8D-1 -0.00835 -0.05207 -0.14376 0.03678 -0.00880
|
|
165 8D+2 -0.22526 -0.11647 -0.08270 -0.14323 -0.02642
|
|
166 8D-2 0.13005 -0.20174 -0.23872 -0.08270 -0.14800
|
|
167 9D 0 0.00000 0.19164 0.27320 0.15773 0.19754
|
|
168 9D+1 0.01628 0.09712 0.08330 0.08283 0.14239
|
|
169 9D-1 -0.02820 0.05607 0.08283 -0.01235 0.05594
|
|
170 9D+2 -0.01899 0.01470 0.07030 0.10150 0.05821
|
|
171 9D-2 0.01097 0.02546 0.18268 0.07030 0.12101
|
|
172 10F 0 0.00000 -0.01041 -0.03239 -0.01870 -0.05728
|
|
173 10F+1 0.01596 0.04466 0.00650 0.01951 -0.04794
|
|
174 10F-1 -0.02764 0.02579 0.01951 -0.01603 -0.01129
|
|
175 10F+2 0.05273 0.01365 0.00007 0.00338 0.04346
|
|
176 10F-2 -0.03044 0.02365 0.00346 0.00007 0.03824
|
|
177 10F+3 -0.11333 0.00000 -0.00544 0.00942 0.02632
|
|
178 10F-3 0.00000 -0.01506 0.03821 0.02206 0.07299
|
|
179 5 H 1S 0.00000 0.12432 -0.06004 0.03467 0.01817
|
|
180 2S 0.00000 -0.18020 0.14429 -0.08331 -0.01207
|
|
181 3S 0.00000 -1.29813 -0.57369 0.33122 0.51923
|
|
182 4S 0.00000 0.23074 -0.16896 0.09755 0.11111
|
|
183 5PX 0.29719 -0.41895 -0.11838 0.13234 -0.26211
|
|
184 5PY 0.51476 0.24188 0.13234 0.03443 0.10536
|
|
185 5PZ 0.00000 -0.06169 0.27083 -0.15636 0.52279
|
|
186 6PX -0.35610 0.57409 0.14267 -0.16211 0.29065
|
|
187 6PY -0.61679 -0.33145 -0.16211 -0.04452 -0.11345
|
|
188 6PZ 0.00000 0.09943 -0.32571 0.18805 -0.66037
|
|
189 7PX 0.08034 0.23408 0.14309 -0.02064 -0.23172
|
|
190 7PY 0.13915 -0.13515 -0.02064 0.11925 0.11468
|
|
191 7PZ 0.00000 0.14953 0.25970 -0.14994 0.21713
|
|
192 8D 0 0.00000 -0.21930 0.47871 -0.27638 0.42040
|
|
193 8D+1 0.00482 0.09020 -0.12922 0.14376 -0.06191
|
|
194 8D-1 0.00835 -0.05207 0.14376 0.03678 0.00880
|
|
195 8D+2 0.22526 -0.11647 0.08270 -0.14323 0.02642
|
|
196 8D-2 0.13005 0.20174 -0.23872 0.08270 -0.14800
|
|
197 9D 0 0.00000 0.19164 -0.27320 0.15773 -0.19754
|
|
198 9D+1 0.01628 -0.09712 0.08330 -0.08283 0.14239
|
|
199 9D-1 0.02820 0.05607 -0.08283 -0.01235 -0.05594
|
|
200 9D+2 0.01899 0.01470 -0.07030 0.10150 -0.05821
|
|
201 9D-2 0.01097 -0.02546 0.18268 -0.07030 0.12101
|
|
202 10F 0 0.00000 -0.01041 0.03239 -0.01870 0.05728
|
|
203 10F+1 0.01596 -0.04466 0.00650 -0.01951 -0.04794
|
|
204 10F-1 0.02764 0.02579 -0.01951 -0.01603 0.01129
|
|
205 10F+2 -0.05273 0.01365 -0.00007 0.00338 -0.04346
|
|
206 10F-2 -0.03044 -0.02365 0.00346 -0.00007 0.03824
|
|
207 10F+3 -0.11333 0.00000 -0.00544 -0.00942 0.02632
|
|
208 10F-3 0.00000 -0.01506 -0.03821 0.02206 -0.07299
|
|
209 6 H 1S 0.00000 -0.12432 0.00000 -0.06933 0.00000
|
|
210 2S 0.00000 0.18020 0.00000 0.16662 0.00000
|
|
211 3S 0.00000 1.29813 0.00000 -0.66244 0.00000
|
|
212 4S 0.00000 -0.23074 0.00000 -0.19510 0.00000
|
|
213 5PX -0.59439 0.00000 -0.11084 0.00000 -0.07962
|
|
214 5PY 0.00000 -0.48376 0.00000 0.19479 0.00000
|
|
215 5PZ 0.00000 -0.06169 0.00000 -0.31273 0.00000
|
|
216 6PX 0.71221 0.00000 0.13812 0.00000 0.09416
|
|
217 6PY 0.00000 0.66290 0.00000 -0.23627 0.00000
|
|
218 6PZ 0.00000 0.09943 0.00000 0.37610 0.00000
|
|
219 7PX -0.16067 0.00000 -0.10733 0.00000 -0.03309
|
|
220 7PY 0.00000 0.27029 0.00000 -0.15501 0.00000
|
|
221 7PZ 0.00000 0.14953 0.00000 -0.29988 0.00000
|
|
222 8D 0 0.00000 0.21930 0.00000 0.55277 0.00000
|
|
223 8D+1 0.00965 0.00000 0.11978 0.00000 0.04666
|
|
224 8D-1 0.00000 -0.10415 0.00000 -0.21222 0.00000
|
|
225 8D+2 0.00000 -0.23295 0.00000 -0.28647 0.00000
|
|
226 8D-2 0.26011 0.00000 -0.09548 0.00000 0.10223
|
|
227 9D 0 0.00000 -0.19164 0.00000 -0.31547 0.00000
|
|
228 9D+1 0.03257 0.00000 -0.06018 0.00000 -0.04550
|
|
229 9D-1 0.00000 0.11214 0.00000 0.13112 0.00000
|
|
230 9D+2 0.00000 0.02940 0.00000 0.22327 0.00000
|
|
231 9D-2 0.02193 0.00000 0.06091 0.00000 -0.02018
|
|
232 10F 0 0.00000 -0.01041 0.00000 -0.03740 0.00000
|
|
233 10F+1 -0.03192 0.00000 0.02729 0.00000 -0.02839
|
|
234 10F-1 0.00000 -0.05157 0.00000 -0.01777 0.00000
|
|
235 10F+2 0.00000 -0.02731 0.00000 -0.00350 0.00000
|
|
236 10F-2 0.06089 0.00000 -0.00334 0.00000 -0.03704
|
|
237 10F+3 -0.11333 0.00000 -0.01088 0.00000 -0.05264
|
|
238 10F-3 0.00000 -0.01506 0.00000 0.04412 0.00000
|
|
239 7 H 1S 0.00000 -0.12432 -0.06004 0.03467 -0.01817
|
|
240 2S 0.00000 0.18020 0.14429 -0.08331 0.01207
|
|
241 3S 0.00000 1.29813 -0.57369 0.33122 -0.51923
|
|
242 4S 0.00000 -0.23074 -0.16896 0.09755 -0.11111
|
|
243 5PX 0.29719 -0.41895 0.11838 -0.13234 -0.26211
|
|
244 5PY 0.51476 0.24188 -0.13234 -0.03443 0.10536
|
|
245 5PZ 0.00000 -0.06169 -0.27083 0.15636 0.52279
|
|
246 6PX -0.35610 0.57409 -0.14267 0.16211 0.29065
|
|
247 6PY -0.61679 -0.33145 0.16211 0.04452 -0.11345
|
|
248 6PZ 0.00000 0.09943 0.32571 -0.18805 -0.66037
|
|
249 7PX 0.08034 0.23408 -0.14309 0.02064 -0.23172
|
|
250 7PY 0.13915 -0.13515 0.02064 -0.11925 0.11468
|
|
251 7PZ 0.00000 0.14953 -0.25970 0.14994 0.21713
|
|
252 8D 0 0.00000 0.21930 0.47871 -0.27638 -0.42040
|
|
253 8D+1 -0.00482 -0.09020 -0.12922 0.14376 0.06191
|
|
254 8D-1 -0.00835 0.05207 0.14376 0.03678 -0.00880
|
|
255 8D+2 -0.22526 0.11647 0.08270 -0.14323 -0.02642
|
|
256 8D-2 -0.13005 -0.20174 -0.23872 0.08270 0.14800
|
|
257 9D 0 0.00000 -0.19164 -0.27320 0.15773 0.19754
|
|
258 9D+1 -0.01628 0.09712 0.08330 -0.08283 -0.14239
|
|
259 9D-1 -0.02820 -0.05607 -0.08283 -0.01235 0.05594
|
|
260 9D+2 -0.01899 -0.01470 -0.07030 0.10150 0.05821
|
|
261 9D-2 -0.01097 0.02546 0.18268 -0.07030 -0.12101
|
|
262 10F 0 0.00000 -0.01041 -0.03239 0.01870 0.05728
|
|
263 10F+1 0.01596 -0.04466 -0.00650 0.01951 -0.04794
|
|
264 10F-1 0.02764 0.02579 0.01951 0.01603 0.01129
|
|
265 10F+2 -0.05273 0.01365 0.00007 -0.00338 -0.04346
|
|
266 10F-2 -0.03044 -0.02365 -0.00346 0.00007 0.03824
|
|
267 10F+3 -0.11333 0.00000 0.00544 0.00942 0.02632
|
|
268 10F-3 0.00000 -0.01506 0.03821 -0.02206 -0.07299
|
|
269 8 H 1S 0.00000 -0.12432 0.06004 0.03467 0.01817
|
|
270 2S 0.00000 0.18020 -0.14429 -0.08331 -0.01207
|
|
271 3S 0.00000 1.29813 0.57369 0.33122 0.51923
|
|
272 4S 0.00000 -0.23074 0.16896 0.09755 0.11111
|
|
273 5PX 0.29719 0.41895 0.11838 0.13234 -0.26211
|
|
274 5PY -0.51476 0.24188 0.13234 -0.03443 -0.10536
|
|
275 5PZ 0.00000 -0.06169 0.27083 0.15636 -0.52279
|
|
276 6PX -0.35610 -0.57409 -0.14267 -0.16211 0.29065
|
|
277 6PY 0.61679 -0.33145 -0.16211 0.04452 0.11345
|
|
278 6PZ 0.00000 0.09943 -0.32571 -0.18805 0.66037
|
|
279 7PX 0.08034 -0.23408 -0.14309 -0.02064 -0.23172
|
|
280 7PY -0.13915 -0.13515 -0.02064 -0.11925 -0.11468
|
|
281 7PZ 0.00000 0.14953 0.25970 0.14994 -0.21713
|
|
282 8D 0 0.00000 0.21930 -0.47871 -0.27638 0.42040
|
|
283 8D+1 -0.00482 0.09020 -0.12922 -0.14376 0.06191
|
|
284 8D-1 0.00835 0.05207 -0.14376 0.03678 0.00880
|
|
285 8D+2 0.22526 0.11647 -0.08270 -0.14323 0.02642
|
|
286 8D-2 -0.13005 0.20174 -0.23872 -0.08270 0.14800
|
|
287 9D 0 0.00000 -0.19164 0.27320 0.15773 -0.19754
|
|
288 9D+1 -0.01628 -0.09712 0.08330 0.08283 -0.14239
|
|
289 9D-1 0.02820 -0.05607 0.08283 -0.01235 -0.05594
|
|
290 9D+2 0.01899 -0.01470 0.07030 0.10150 -0.05821
|
|
291 9D-2 -0.01097 -0.02546 0.18268 0.07030 -0.12101
|
|
292 10F 0 0.00000 -0.01041 0.03239 0.01870 -0.05728
|
|
293 10F+1 0.01596 0.04466 -0.00650 -0.01951 -0.04794
|
|
294 10F-1 -0.02764 0.02579 -0.01951 0.01603 -0.01129
|
|
295 10F+2 0.05273 0.01365 -0.00007 -0.00338 0.04346
|
|
296 10F-2 -0.03044 0.02365 -0.00346 -0.00007 0.03824
|
|
297 10F+3 -0.11333 0.00000 0.00544 -0.00942 0.02632
|
|
298 10F-3 0.00000 -0.01506 -0.03821 -0.02206 0.07299
|
|
266 267 268 269 270
|
|
(EU)--V (EG)--V (EG)--V (A2G)--V (A1G)--V
|
|
Eigenvalues -- 8.48705 8.49024 8.49024 8.51269 8.52551
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00545
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.06645
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.08468
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.33734
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 1.01356
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00388
|
|
7 7PX 0.00000 0.00000 -0.04597 0.00000 0.00000
|
|
8 7PY -0.11488 -0.04597 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.07991
|
|
10 8PX 0.00000 0.00000 -0.05499 0.00000 0.00000
|
|
11 8PY -0.13775 -0.05499 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.09591
|
|
13 9PX 0.00000 0.00000 0.06849 0.00000 0.00000
|
|
14 9PY 0.15874 0.06849 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 -0.19084
|
|
16 10PX 0.00000 0.00000 -0.09142 0.00000 0.00000
|
|
17 10PY 0.62867 -0.09142 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.32100
|
|
19 11PX 0.00000 0.00000 -0.24289 0.00000 0.00000
|
|
20 11PY 0.02133 -0.24289 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.07098
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.24436
|
|
23 12D+1 0.00000 0.00000 0.30934 0.00000 0.00000
|
|
24 12D-1 0.35891 0.30934 0.00000 0.00000 0.00000
|
|
25 12D+2 -0.12544 0.17032 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.17032 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.02689
|
|
28 13D+1 0.00000 0.00000 -0.06727 0.00000 0.00000
|
|
29 13D-1 -0.08280 -0.06727 0.00000 0.00000 0.00000
|
|
30 13D+2 -0.16570 -0.16998 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 -0.16998 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.02772
|
|
33 14D+1 0.00000 0.00000 -0.01000 0.00000 0.00000
|
|
34 14D-1 0.00637 -0.01000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.01889 0.01323 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.01323 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.12963
|
|
38 15F+1 0.00000 0.00000 0.05736 0.00000 0.00000
|
|
39 15F-1 -0.12867 0.05736 0.00000 0.00000 0.00000
|
|
40 15F+2 -0.25902 0.10198 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.10198 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 -0.05534 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 -0.35469
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 -0.02845
|
|
45 16F+1 0.00000 0.00000 -0.05915 0.00000 0.00000
|
|
46 16F-1 -0.13938 -0.05915 0.00000 0.00000 0.00000
|
|
47 16F+2 0.14901 0.03656 0.00000 0.00000 0.00000
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48 16F-2 0.00000 0.00000 0.03656 0.00000 0.00000
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49 16F+3 0.00000 0.00000 0.00000 0.48693 0.00000
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50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00217
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51 17G 0 0.00000 0.00000 0.00000 0.00000 -0.01142
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52 17G+1 0.00000 0.00000 -0.00674 0.00000 0.00000
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53 17G-1 -0.08878 -0.00674 0.00000 0.00000 0.00000
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54 17G+2 0.28914 0.16638 0.00000 0.00000 0.00000
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55 17G-2 0.00000 0.00000 0.16638 0.00000 0.00000
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56 17G+3 0.00000 0.00000 0.00000 0.43642 0.00000
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57 17G-3 0.00000 0.00000 0.00000 0.00000 -0.03607
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58 17G+4 0.04347 -0.10961 0.00000 0.00000 0.00000
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59 17G-4 0.00000 0.00000 0.10961 0.00000 0.00000
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60 2 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00545
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61 2S 0.00000 0.00000 0.00000 0.00000 -0.06645
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62 3S 0.00000 0.00000 0.00000 0.00000 -0.08468
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63 4S 0.00000 0.00000 0.00000 0.00000 -0.33734
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64 5S 0.00000 0.00000 0.00000 0.00000 1.01356
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65 6S 0.00000 0.00000 0.00000 0.00000 0.00388
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66 7PX 0.00000 0.00000 0.04597 0.00000 0.00000
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67 7PY -0.11488 0.04597 0.00000 0.00000 0.00000
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68 7PZ 0.00000 0.00000 0.00000 0.00000 -0.07991
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69 8PX 0.00000 0.00000 0.05499 0.00000 0.00000
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70 8PY -0.13775 0.05499 0.00000 0.00000 0.00000
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71 8PZ 0.00000 0.00000 0.00000 0.00000 -0.09591
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72 9PX 0.00000 0.00000 -0.06849 0.00000 0.00000
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73 9PY 0.15874 -0.06849 0.00000 0.00000 0.00000
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74 9PZ 0.00000 0.00000 0.00000 0.00000 0.19084
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75 10PX 0.00000 0.00000 0.09142 0.00000 0.00000
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76 10PY 0.62867 0.09142 0.00000 0.00000 0.00000
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77 10PZ 0.00000 0.00000 0.00000 0.00000 -0.32100
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78 11PX 0.00000 0.00000 0.24289 0.00000 0.00000
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79 11PY 0.02133 0.24289 0.00000 0.00000 0.00000
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80 11PZ 0.00000 0.00000 0.00000 0.00000 -0.07098
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81 12D 0 0.00000 0.00000 0.00000 0.00000 -0.24436
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82 12D+1 0.00000 0.00000 0.30934 0.00000 0.00000
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83 12D-1 -0.35891 0.30934 0.00000 0.00000 0.00000
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84 12D+2 0.12544 0.17032 0.00000 0.00000 0.00000
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85 12D-2 0.00000 0.00000 0.17032 0.00000 0.00000
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86 13D 0 0.00000 0.00000 0.00000 0.00000 0.02689
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87 13D+1 0.00000 0.00000 -0.06727 0.00000 0.00000
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88 13D-1 0.08280 -0.06727 0.00000 0.00000 0.00000
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89 13D+2 0.16570 -0.16998 0.00000 0.00000 0.00000
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90 13D-2 0.00000 0.00000 -0.16998 0.00000 0.00000
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91 14D 0 0.00000 0.00000 0.00000 0.00000 0.02772
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92 14D+1 0.00000 0.00000 -0.01000 0.00000 0.00000
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93 14D-1 -0.00637 -0.01000 0.00000 0.00000 0.00000
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94 14D+2 -0.01889 0.01323 0.00000 0.00000 0.00000
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95 14D-2 0.00000 0.00000 0.01323 0.00000 0.00000
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96 15F 0 0.00000 0.00000 0.00000 0.00000 -0.12963
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97 15F+1 0.00000 0.00000 -0.05736 0.00000 0.00000
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98 15F-1 -0.12867 -0.05736 0.00000 0.00000 0.00000
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99 15F+2 -0.25902 -0.10198 0.00000 0.00000 0.00000
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100 15F-2 0.00000 0.00000 -0.10198 0.00000 0.00000
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101 15F+3 0.00000 0.00000 0.00000 0.05534 0.00000
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102 15F-3 0.00000 0.00000 0.00000 0.00000 0.35469
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103 16F 0 0.00000 0.00000 0.00000 0.00000 0.02845
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104 16F+1 0.00000 0.00000 0.05915 0.00000 0.00000
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105 16F-1 -0.13938 0.05915 0.00000 0.00000 0.00000
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106 16F+2 0.14901 -0.03656 0.00000 0.00000 0.00000
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107 16F-2 0.00000 0.00000 -0.03656 0.00000 0.00000
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108 16F+3 0.00000 0.00000 0.00000 -0.48693 0.00000
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109 16F-3 0.00000 0.00000 0.00000 0.00000 -0.00217
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110 17G 0 0.00000 0.00000 0.00000 0.00000 -0.01142
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111 17G+1 0.00000 0.00000 -0.00674 0.00000 0.00000
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112 17G-1 0.08878 -0.00674 0.00000 0.00000 0.00000
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113 17G+2 -0.28914 0.16638 0.00000 0.00000 0.00000
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114 17G-2 0.00000 0.00000 0.16638 0.00000 0.00000
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115 17G+3 0.00000 0.00000 0.00000 0.43642 0.00000
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116 17G-3 0.00000 0.00000 0.00000 0.00000 -0.03607
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117 17G+4 -0.04347 -0.10961 0.00000 0.00000 0.00000
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118 17G-4 0.00000 0.00000 0.10961 0.00000 0.00000
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119 3 H 1S -0.02099 -0.03643 0.00000 0.00000 0.02380
|
|
120 2S 0.01394 0.09903 0.00000 0.00000 -0.04772
|
|
121 3S -0.59955 -0.10177 0.00000 0.00000 -0.30647
|
|
122 4S -0.12830 0.16486 0.00000 0.00000 -0.02590
|
|
123 5PX 0.00000 0.00000 -0.18139 -0.60454 0.00000
|
|
124 5PY 0.32294 0.02268 0.00000 0.00000 -0.00720
|
|
125 5PZ -0.60367 -0.31968 0.00000 0.00000 -0.05345
|
|
126 6PX 0.00000 0.00000 0.23279 0.76304 0.00000
|
|
127 6PY -0.35615 -0.05089 0.00000 0.00000 0.02041
|
|
128 6PZ 0.76253 0.39131 0.00000 0.00000 0.06629
|
|
129 7PX 0.00000 0.00000 -0.13057 -0.19089 0.00000
|
|
130 7PY 0.29793 0.05703 0.00000 0.00000 0.05435
|
|
131 7PZ -0.25071 -0.19210 0.00000 0.00000 0.03339
|
|
132 8D 0 -0.48544 0.00125 0.00000 0.00000 0.29535
|
|
133 8D+1 0.00000 0.00000 0.66160 -0.19887 0.00000
|
|
134 8D-1 0.06699 -0.00313 0.00000 0.00000 -0.23034
|
|
135 8D+2 0.16325 0.10885 0.00000 0.00000 -0.35813
|
|
136 8D-2 0.00000 0.00000 -0.11816 -0.13422 0.00000
|
|
137 9D 0 0.22810 -0.02083 0.00000 0.00000 -0.19560
|
|
138 9D+1 0.00000 0.00000 -0.45575 0.08039 0.00000
|
|
139 9D-1 -0.17469 -0.05380 0.00000 0.00000 0.14659
|
|
140 9D+2 -0.15461 -0.09924 0.00000 0.00000 0.23350
|
|
141 9D-2 0.00000 0.00000 0.04977 -0.14136 0.00000
|
|
142 10F 0 -0.06615 -0.02181 0.00000 0.00000 0.02623
|
|
143 10F+1 0.00000 0.00000 0.04660 -0.06510 0.00000
|
|
144 10F-1 0.05446 0.03398 0.00000 0.00000 0.00814
|
|
145 10F+2 -0.06334 -0.01628 0.00000 0.00000 0.00999
|
|
146 10F-2 0.00000 0.00000 0.10578 0.06573 0.00000
|
|
147 10F+3 0.00000 0.00000 0.01116 -0.16429 0.00000
|
|
148 10F-3 0.08428 0.06438 0.00000 0.00000 -0.04860
|
|
149 4 H 1S 0.01049 0.01822 0.03155 0.00000 0.02380
|
|
150 2S -0.00697 -0.04951 -0.08576 0.00000 -0.04772
|
|
151 3S 0.29978 0.05088 0.08813 0.00000 -0.30647
|
|
152 4S 0.06415 -0.08243 -0.14278 0.00000 -0.02590
|
|
153 5PX 0.10536 0.08837 -0.02834 0.30227 0.00624
|
|
154 5PY 0.14045 -0.13038 0.08837 -0.52355 0.00360
|
|
155 5PZ 0.30184 0.15984 0.27685 0.00000 -0.05345
|
|
156 6PX -0.11345 -0.12284 0.02003 -0.38152 -0.01768
|
|
157 6PY -0.15966 0.16187 -0.12284 0.66081 -0.01021
|
|
158 6PZ -0.38127 -0.19565 -0.33888 0.00000 0.06629
|
|
159 7PX 0.11468 0.08124 0.01013 0.09544 -0.04707
|
|
160 7PY 0.09930 -0.08367 0.08124 -0.16532 -0.02717
|
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161 7PZ 0.12536 0.09605 0.16636 0.00000 0.03339
|
|
162 8D 0 0.24272 -0.00063 -0.00109 0.00000 0.29535
|
|
163 8D+1 0.00880 -0.28783 0.16305 0.09943 0.19948
|
|
164 8D-1 0.05174 0.49542 -0.28783 -0.17222 0.11517
|
|
165 8D+2 0.11749 -0.06141 0.09830 -0.11624 0.17906
|
|
166 8D-2 0.02642 0.09830 0.05210 0.06711 0.31015
|
|
167 9D 0 -0.11405 0.01042 0.01804 0.00000 -0.19560
|
|
168 9D+1 -0.05594 0.17405 -0.15429 -0.04020 -0.12695
|
|
169 9D-1 -0.07780 -0.35526 0.17405 0.06962 -0.07329
|
|
170 9D+2 -0.05379 0.01251 -0.06452 -0.12242 -0.11675
|
|
171 9D-2 -0.05821 -0.06452 -0.06199 0.07068 -0.20222
|
|
172 10F 0 0.03307 0.01091 0.01889 0.00000 0.02623
|
|
173 10F+1 0.01129 -0.00547 0.03714 0.03255 -0.00705
|
|
174 10F-1 0.03491 0.04345 -0.00547 -0.05638 -0.00407
|
|
175 10F+2 0.01194 0.07527 -0.05285 0.05692 -0.00500
|
|
176 10F-2 -0.04346 -0.05285 0.01424 -0.03287 -0.00866
|
|
177 10F+3 0.04559 0.00967 -0.00558 -0.16429 0.00000
|
|
178 10F-3 -0.04214 -0.03219 -0.05575 0.00000 -0.04860
|
|
179 5 H 1S 0.01049 0.01822 -0.03155 0.00000 0.02380
|
|
180 2S -0.00697 -0.04951 0.08576 0.00000 -0.04772
|
|
181 3S 0.29978 0.05088 -0.08813 0.00000 -0.30647
|
|
182 4S 0.06415 -0.08243 0.14278 0.00000 -0.02590
|
|
183 5PX -0.10536 -0.08837 -0.02834 0.30227 -0.00624
|
|
184 5PY 0.14045 -0.13038 -0.08837 0.52355 0.00360
|
|
185 5PZ 0.30184 0.15984 -0.27685 0.00000 -0.05345
|
|
186 6PX 0.11345 0.12284 0.02003 -0.38152 0.01768
|
|
187 6PY -0.15966 0.16187 0.12284 -0.66081 -0.01021
|
|
188 6PZ -0.38127 -0.19565 0.33888 0.00000 0.06629
|
|
189 7PX -0.11468 -0.08124 0.01013 0.09544 0.04707
|
|
190 7PY 0.09930 -0.08367 -0.08124 0.16532 -0.02717
|
|
191 7PZ 0.12536 0.09605 -0.16636 0.00000 0.03339
|
|
192 8D 0 0.24272 -0.00063 0.00109 0.00000 0.29535
|
|
193 8D+1 -0.00880 0.28783 0.16305 0.09943 -0.19948
|
|
194 8D-1 0.05174 0.49542 0.28783 0.17222 0.11517
|
|
195 8D+2 0.11749 -0.06141 -0.09830 0.11624 0.17906
|
|
196 8D-2 -0.02642 -0.09830 0.05210 0.06711 -0.31015
|
|
197 9D 0 -0.11405 0.01042 -0.01804 0.00000 -0.19560
|
|
198 9D+1 0.05594 -0.17405 -0.15429 -0.04020 0.12695
|
|
199 9D-1 -0.07780 -0.35526 -0.17405 -0.06962 -0.07329
|
|
200 9D+2 -0.05379 0.01251 0.06452 0.12242 -0.11675
|
|
201 9D-2 0.05821 0.06452 -0.06199 0.07068 0.20222
|
|
202 10F 0 0.03307 0.01091 -0.01889 0.00000 0.02623
|
|
203 10F+1 -0.01129 0.00547 0.03714 0.03255 0.00705
|
|
204 10F-1 0.03491 0.04345 0.00547 0.05638 -0.00407
|
|
205 10F+2 0.01194 0.07527 0.05285 -0.05692 -0.00500
|
|
206 10F-2 0.04346 0.05285 0.01424 -0.03287 0.00866
|
|
207 10F+3 -0.04559 -0.00967 -0.00558 -0.16429 0.00000
|
|
208 10F-3 -0.04214 -0.03219 0.05575 0.00000 -0.04860
|
|
209 6 H 1S 0.02099 -0.03643 0.00000 0.00000 0.02380
|
|
210 2S -0.01394 0.09903 0.00000 0.00000 -0.04772
|
|
211 3S 0.59955 -0.10177 0.00000 0.00000 -0.30647
|
|
212 4S 0.12830 0.16486 0.00000 0.00000 -0.02590
|
|
213 5PX 0.00000 0.00000 0.18139 0.60454 0.00000
|
|
214 5PY 0.32294 -0.02268 0.00000 0.00000 0.00720
|
|
215 5PZ -0.60367 0.31968 0.00000 0.00000 0.05345
|
|
216 6PX 0.00000 0.00000 -0.23279 -0.76304 0.00000
|
|
217 6PY -0.35615 0.05089 0.00000 0.00000 -0.02041
|
|
218 6PZ 0.76253 -0.39131 0.00000 0.00000 -0.06629
|
|
219 7PX 0.00000 0.00000 0.13057 0.19089 0.00000
|
|
220 7PY 0.29793 -0.05703 0.00000 0.00000 -0.05435
|
|
221 7PZ -0.25071 0.19210 0.00000 0.00000 -0.03339
|
|
222 8D 0 0.48544 0.00125 0.00000 0.00000 0.29535
|
|
223 8D+1 0.00000 0.00000 0.66160 -0.19887 0.00000
|
|
224 8D-1 -0.06699 -0.00313 0.00000 0.00000 -0.23034
|
|
225 8D+2 -0.16325 0.10885 0.00000 0.00000 -0.35813
|
|
226 8D-2 0.00000 0.00000 -0.11816 -0.13422 0.00000
|
|
227 9D 0 -0.22810 -0.02083 0.00000 0.00000 -0.19560
|
|
228 9D+1 0.00000 0.00000 -0.45575 0.08039 0.00000
|
|
229 9D-1 0.17469 -0.05380 0.00000 0.00000 0.14659
|
|
230 9D+2 0.15461 -0.09924 0.00000 0.00000 0.23350
|
|
231 9D-2 0.00000 0.00000 0.04977 -0.14136 0.00000
|
|
232 10F 0 -0.06615 0.02181 0.00000 0.00000 -0.02623
|
|
233 10F+1 0.00000 0.00000 -0.04660 0.06510 0.00000
|
|
234 10F-1 0.05446 -0.03398 0.00000 0.00000 -0.00814
|
|
235 10F+2 -0.06334 0.01628 0.00000 0.00000 -0.00999
|
|
236 10F-2 0.00000 0.00000 -0.10578 -0.06573 0.00000
|
|
237 10F+3 0.00000 0.00000 -0.01116 0.16429 0.00000
|
|
238 10F-3 0.08428 -0.06438 0.00000 0.00000 0.04860
|
|
239 7 H 1S -0.01049 0.01822 -0.03155 0.00000 0.02380
|
|
240 2S 0.00697 -0.04951 0.08576 0.00000 -0.04772
|
|
241 3S -0.29978 0.05088 -0.08813 0.00000 -0.30647
|
|
242 4S -0.06415 -0.08243 0.14278 0.00000 -0.02590
|
|
243 5PX -0.10536 0.08837 0.02834 -0.30227 0.00624
|
|
244 5PY 0.14045 0.13038 0.08837 -0.52355 -0.00360
|
|
245 5PZ 0.30184 -0.15984 0.27685 0.00000 0.05345
|
|
246 6PX 0.11345 -0.12284 -0.02003 0.38152 -0.01768
|
|
247 6PY -0.15966 -0.16187 -0.12284 0.66081 0.01021
|
|
248 6PZ -0.38127 0.19565 -0.33888 0.00000 -0.06629
|
|
249 7PX -0.11468 0.08124 -0.01013 -0.09544 -0.04707
|
|
250 7PY 0.09930 0.08367 0.08124 -0.16532 0.02717
|
|
251 7PZ 0.12536 -0.09605 0.16636 0.00000 -0.03339
|
|
252 8D 0 -0.24272 -0.00063 0.00109 0.00000 0.29535
|
|
253 8D+1 0.00880 0.28783 0.16305 0.09943 -0.19948
|
|
254 8D-1 -0.05174 0.49542 0.28783 0.17222 0.11517
|
|
255 8D+2 -0.11749 -0.06141 -0.09830 0.11624 0.17906
|
|
256 8D-2 0.02642 -0.09830 0.05210 0.06711 -0.31015
|
|
257 9D 0 0.11405 0.01042 -0.01804 0.00000 -0.19560
|
|
258 9D+1 -0.05594 -0.17405 -0.15429 -0.04020 0.12695
|
|
259 9D-1 0.07780 -0.35526 -0.17405 -0.06962 -0.07329
|
|
260 9D+2 0.05379 0.01251 0.06452 0.12242 -0.11675
|
|
261 9D-2 -0.05821 0.06452 -0.06199 0.07068 0.20222
|
|
262 10F 0 0.03307 -0.01091 0.01889 0.00000 -0.02623
|
|
263 10F+1 -0.01129 -0.00547 -0.03714 -0.03255 -0.00705
|
|
264 10F-1 0.03491 -0.04345 -0.00547 -0.05638 0.00407
|
|
265 10F+2 0.01194 -0.07527 -0.05285 0.05692 0.00500
|
|
266 10F-2 0.04346 -0.05285 -0.01424 0.03287 -0.00866
|
|
267 10F+3 -0.04559 0.00967 0.00558 0.16429 0.00000
|
|
268 10F-3 -0.04214 0.03219 -0.05575 0.00000 0.04860
|
|
269 8 H 1S -0.01049 0.01822 0.03155 0.00000 0.02380
|
|
270 2S 0.00697 -0.04951 -0.08576 0.00000 -0.04772
|
|
271 3S -0.29978 0.05088 0.08813 0.00000 -0.30647
|
|
272 4S -0.06415 -0.08243 -0.14278 0.00000 -0.02590
|
|
273 5PX 0.10536 -0.08837 0.02834 -0.30227 -0.00624
|
|
274 5PY 0.14045 0.13038 -0.08837 0.52355 -0.00360
|
|
275 5PZ 0.30184 -0.15984 -0.27685 0.00000 0.05345
|
|
276 6PX -0.11345 0.12284 -0.02003 0.38152 0.01768
|
|
277 6PY -0.15966 -0.16187 0.12284 -0.66081 0.01021
|
|
278 6PZ -0.38127 0.19565 0.33888 0.00000 -0.06629
|
|
279 7PX 0.11468 -0.08124 -0.01013 -0.09544 0.04707
|
|
280 7PY 0.09930 0.08367 -0.08124 0.16532 0.02717
|
|
281 7PZ 0.12536 -0.09605 -0.16636 0.00000 -0.03339
|
|
282 8D 0 -0.24272 -0.00063 -0.00109 0.00000 0.29535
|
|
283 8D+1 -0.00880 -0.28783 0.16305 0.09943 0.19948
|
|
284 8D-1 -0.05174 0.49542 -0.28783 -0.17222 0.11517
|
|
285 8D+2 -0.11749 -0.06141 0.09830 -0.11624 0.17906
|
|
286 8D-2 -0.02642 0.09830 0.05210 0.06711 0.31015
|
|
287 9D 0 0.11405 0.01042 0.01804 0.00000 -0.19560
|
|
288 9D+1 0.05594 0.17405 -0.15429 -0.04020 -0.12695
|
|
289 9D-1 0.07780 -0.35526 0.17405 0.06962 -0.07329
|
|
290 9D+2 0.05379 0.01251 -0.06452 -0.12242 -0.11675
|
|
291 9D-2 0.05821 -0.06452 -0.06199 0.07068 -0.20222
|
|
292 10F 0 0.03307 -0.01091 -0.01889 0.00000 -0.02623
|
|
293 10F+1 0.01129 0.00547 -0.03714 -0.03255 0.00705
|
|
294 10F-1 0.03491 -0.04345 0.00547 0.05638 0.00407
|
|
295 10F+2 0.01194 -0.07527 0.05285 -0.05692 0.00500
|
|
296 10F-2 -0.04346 0.05285 -0.01424 0.03287 0.00866
|
|
297 10F+3 0.04559 -0.00967 0.00558 0.16429 0.00000
|
|
298 10F-3 -0.04214 0.03219 0.05575 0.00000 0.04860
|
|
271 272 273 274 275
|
|
(EU)--V (EU)--V (A1G)--V (A2U)--V (A1U)--V
|
|
Eigenvalues -- 8.54571 8.54571 8.64969 8.66289 8.86932
|
|
1 1 Si 1S 0.00000 0.00000 -0.09596 -0.05837 0.00000
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2 2S 0.00000 0.00000 -1.09410 -0.65523 0.00000
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3 3S 0.00000 0.00000 -1.50497 -0.91834 0.00000
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4 4S 0.00000 0.00000 -4.36501 -3.05366 0.00000
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5 5S 0.00000 0.00000 9.44376 6.77047 0.00000
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6 6S 0.00000 0.00000 -0.19999 0.78579 0.00000
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7 7PX 0.04134 0.00000 0.00000 0.00000 0.00000
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8 7PY 0.00000 0.04134 0.00000 0.00000 0.00000
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9 7PZ 0.00000 0.00000 -0.70203 -0.83692 0.00000
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10 8PX 0.05034 0.00000 0.00000 0.00000 0.00000
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11 8PY 0.00000 0.05034 0.00000 0.00000 0.00000
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12 8PZ 0.00000 0.00000 -0.75594 -0.93254 0.00000
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13 9PX -0.10006 0.00000 0.00000 0.00000 0.00000
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14 9PY 0.00000 -0.10006 0.00000 0.00000 0.00000
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15 9PZ 0.00000 0.00000 1.66983 1.79928 0.00000
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16 10PX 0.03531 0.00000 0.00000 0.00000 0.00000
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17 10PY 0.00000 0.03531 0.00000 0.00000 0.00000
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18 10PZ 0.00000 0.00000 1.45696 -0.75596 0.00000
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19 11PX 0.01098 0.00000 0.00000 0.00000 0.00000
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20 11PY 0.00000 0.01098 0.00000 0.00000 0.00000
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21 11PZ 0.00000 0.00000 -0.06693 -0.27036 0.00000
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22 12D 0 0.00000 0.00000 -0.25143 0.15953 0.00000
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23 12D+1 0.01780 0.00000 0.00000 0.00000 0.00000
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24 12D-1 0.00000 0.01780 0.00000 0.00000 0.00000
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25 12D+2 0.00000 -0.04286 0.00000 0.00000 0.00000
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26 12D-2 -0.04286 0.00000 0.00000 0.00000 0.00000
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27 13D 0 0.00000 0.00000 -1.36680 -0.21202 0.00000
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28 13D+1 0.03412 0.00000 0.00000 0.00000 0.00000
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29 13D-1 0.00000 0.03412 0.00000 0.00000 0.00000
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30 13D+2 0.00000 -0.15374 0.00000 0.00000 0.00000
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31 13D-2 -0.15374 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.00000 0.00000 -0.02624 -0.04048 0.00000
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33 14D+1 -0.00780 0.00000 0.00000 0.00000 0.00000
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34 14D-1 0.00000 -0.00780 0.00000 0.00000 0.00000
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35 14D+2 0.00000 -0.00893 0.00000 0.00000 0.00000
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36 14D-2 -0.00893 0.00000 0.00000 0.00000 0.00000
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37 15F 0 0.00000 0.00000 -0.95745 -0.34280 0.00000
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38 15F+1 0.06023 0.00000 0.00000 0.00000 0.00000
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39 15F-1 0.00000 0.06023 0.00000 0.00000 0.00000
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40 15F+2 0.00000 0.28252 0.00000 0.00000 0.00000
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41 15F-2 0.28252 0.00000 0.00000 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.50264
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43 15F-3 0.00000 0.00000 -1.26593 -0.68402 0.00000
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44 16F 0 0.00000 0.00000 -0.25989 -0.28935 0.00000
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45 16F+1 0.00564 0.00000 0.00000 0.00000 0.00000
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46 16F-1 0.00000 0.00564 0.00000 0.00000 0.00000
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47 16F+2 0.00000 -0.09460 0.00000 0.00000 0.00000
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48 16F-2 -0.09460 0.00000 0.00000 0.00000 0.00000
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49 16F+3 0.00000 0.00000 0.00000 0.00000 0.69820
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50 16F-3 0.00000 0.00000 -0.57515 -0.29566 0.00000
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51 17G 0 0.00000 0.00000 0.22007 -0.24704 0.00000
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52 17G+1 0.00908 0.00000 0.00000 0.00000 0.00000
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53 17G-1 0.00000 0.00908 0.00000 0.00000 0.00000
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54 17G+2 0.00000 0.10815 0.00000 0.00000 0.00000
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55 17G-2 0.10815 0.00000 0.00000 0.00000 0.00000
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56 17G+3 0.00000 0.00000 0.00000 0.00000 0.47411
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57 17G-3 0.00000 0.00000 -0.39184 -0.34197 0.00000
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58 17G+4 0.00000 -0.14034 0.00000 0.00000 0.00000
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59 17G-4 0.14034 0.00000 0.00000 0.00000 0.00000
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60 2 Si 1S 0.00000 0.00000 -0.09596 0.05837 0.00000
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61 2S 0.00000 0.00000 -1.09410 0.65523 0.00000
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62 3S 0.00000 0.00000 -1.50497 0.91834 0.00000
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63 4S 0.00000 0.00000 -4.36501 3.05366 0.00000
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64 5S 0.00000 0.00000 9.44376 -6.77047 0.00000
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65 6S 0.00000 0.00000 -0.19999 -0.78579 0.00000
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66 7PX 0.04134 0.00000 0.00000 0.00000 0.00000
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67 7PY 0.00000 0.04134 0.00000 0.00000 0.00000
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68 7PZ 0.00000 0.00000 0.70203 -0.83692 0.00000
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69 8PX 0.05034 0.00000 0.00000 0.00000 0.00000
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70 8PY 0.00000 0.05034 0.00000 0.00000 0.00000
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71 8PZ 0.00000 0.00000 0.75594 -0.93254 0.00000
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72 9PX -0.10006 0.00000 0.00000 0.00000 0.00000
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73 9PY 0.00000 -0.10006 0.00000 0.00000 0.00000
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74 9PZ 0.00000 0.00000 -1.66983 1.79928 0.00000
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75 10PX 0.03531 0.00000 0.00000 0.00000 0.00000
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76 10PY 0.00000 0.03531 0.00000 0.00000 0.00000
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77 10PZ 0.00000 0.00000 -1.45696 -0.75596 0.00000
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78 11PX 0.01098 0.00000 0.00000 0.00000 0.00000
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79 11PY 0.00000 0.01098 0.00000 0.00000 0.00000
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80 11PZ 0.00000 0.00000 0.06693 -0.27036 0.00000
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81 12D 0 0.00000 0.00000 -0.25143 -0.15953 0.00000
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82 12D+1 -0.01780 0.00000 0.00000 0.00000 0.00000
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83 12D-1 0.00000 -0.01780 0.00000 0.00000 0.00000
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84 12D+2 0.00000 0.04286 0.00000 0.00000 0.00000
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85 12D-2 0.04286 0.00000 0.00000 0.00000 0.00000
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86 13D 0 0.00000 0.00000 -1.36680 0.21202 0.00000
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87 13D+1 -0.03412 0.00000 0.00000 0.00000 0.00000
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88 13D-1 0.00000 -0.03412 0.00000 0.00000 0.00000
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89 13D+2 0.00000 0.15374 0.00000 0.00000 0.00000
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90 13D-2 0.15374 0.00000 0.00000 0.00000 0.00000
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91 14D 0 0.00000 0.00000 -0.02624 0.04048 0.00000
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92 14D+1 0.00780 0.00000 0.00000 0.00000 0.00000
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93 14D-1 0.00000 0.00780 0.00000 0.00000 0.00000
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94 14D+2 0.00000 0.00893 0.00000 0.00000 0.00000
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95 14D-2 0.00893 0.00000 0.00000 0.00000 0.00000
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96 15F 0 0.00000 0.00000 0.95745 -0.34280 0.00000
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97 15F+1 0.06023 0.00000 0.00000 0.00000 0.00000
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98 15F-1 0.00000 0.06023 0.00000 0.00000 0.00000
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99 15F+2 0.00000 0.28252 0.00000 0.00000 0.00000
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100 15F-2 0.28252 0.00000 0.00000 0.00000 0.00000
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101 15F+3 0.00000 0.00000 0.00000 0.00000 0.50264
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102 15F-3 0.00000 0.00000 1.26593 -0.68402 0.00000
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103 16F 0 0.00000 0.00000 0.25989 -0.28935 0.00000
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104 16F+1 0.00564 0.00000 0.00000 0.00000 0.00000
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105 16F-1 0.00000 0.00564 0.00000 0.00000 0.00000
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106 16F+2 0.00000 -0.09460 0.00000 0.00000 0.00000
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107 16F-2 -0.09460 0.00000 0.00000 0.00000 0.00000
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108 16F+3 0.00000 0.00000 0.00000 0.00000 0.69820
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109 16F-3 0.00000 0.00000 0.57515 -0.29566 0.00000
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110 17G 0 0.00000 0.00000 0.22007 0.24704 0.00000
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111 17G+1 -0.00908 0.00000 0.00000 0.00000 0.00000
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112 17G-1 0.00000 -0.00908 0.00000 0.00000 0.00000
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113 17G+2 0.00000 -0.10815 0.00000 0.00000 0.00000
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114 17G-2 -0.10815 0.00000 0.00000 0.00000 0.00000
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115 17G+3 0.00000 0.00000 0.00000 0.00000 -0.47411
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116 17G-3 0.00000 0.00000 -0.39184 0.34197 0.00000
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117 17G+4 0.00000 0.14034 0.00000 0.00000 0.00000
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118 17G-4 -0.14034 0.00000 0.00000 0.00000 0.00000
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119 3 H 1S 0.00000 -0.03876 0.26694 0.11278 0.00000
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120 2S 0.00000 0.12904 -0.42078 -0.16501 0.00000
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121 3S 0.00000 -0.11693 -3.14559 -1.84367 0.00000
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122 4S 0.00000 0.02877 0.09514 0.03209 0.00000
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123 5PX -0.12438 0.00000 0.00000 0.00000 -0.27205
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124 5PY 0.00000 -0.14171 -0.47273 -0.36699 0.00000
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125 5PZ 0.00000 -0.09356 -0.35184 0.12357 0.00000
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126 6PX 0.16427 0.00000 0.00000 0.00000 0.37611
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127 6PY 0.00000 0.14317 0.78569 0.60751 0.00000
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128 6PZ 0.00000 0.10775 0.51948 -0.12912 0.00000
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129 7PX -0.03901 0.00000 0.00000 0.00000 0.42416
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130 7PY 0.00000 -0.04323 0.87009 0.52951 0.00000
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131 7PZ 0.00000 0.01180 0.32333 0.34458 0.00000
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132 8D 0 0.00000 0.06091 -0.00141 0.22025 0.00000
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133 8D+1 0.69409 0.00000 0.00000 0.00000 0.28054
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134 8D-1 0.00000 -0.09352 0.10201 -0.21034 0.00000
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135 8D+2 0.00000 0.08730 -0.02624 -0.22864 0.00000
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136 8D-2 -0.11437 0.00000 0.00000 0.00000 0.39526
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137 9D 0 0.00000 -0.02817 0.04814 -0.04171 0.00000
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138 9D+1 -0.49847 0.00000 0.00000 0.00000 -0.29688
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139 9D-1 0.00000 0.03959 -0.24612 0.13590 0.00000
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140 9D+2 0.00000 -0.05991 0.19687 0.33827 0.00000
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141 9D-2 0.02239 0.00000 0.00000 0.00000 -0.59019
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142 10F 0 0.00000 -0.00800 -0.03845 0.06041 0.00000
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143 10F+1 0.04602 0.00000 0.00000 0.00000 -0.03250
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144 10F-1 0.00000 -0.01817 0.00227 -0.08866 0.00000
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145 10F+2 0.00000 0.01025 -0.06831 0.03014 0.00000
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146 10F-2 0.11805 0.00000 0.00000 0.00000 0.12882
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147 10F+3 -0.02090 0.00000 0.00000 0.00000 -0.22259
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148 10F-3 0.00000 0.02949 -0.05295 -0.08712 0.00000
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149 4 H 1S 0.03357 0.01938 0.26694 0.11278 0.00000
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150 2S -0.11175 -0.06452 -0.42078 -0.16501 0.00000
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151 3S 0.10127 0.05847 -3.14559 -1.84367 0.00000
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152 4S -0.02491 -0.01438 0.09514 0.03209 0.00000
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153 5PX -0.13738 -0.00750 0.40940 0.31783 0.13603
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154 5PY -0.00750 -0.12872 0.23636 0.18350 -0.23561
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155 5PZ 0.08103 0.04678 -0.35184 0.12357 0.00000
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156 6PX 0.14845 -0.00914 -0.68043 -0.52612 -0.18805
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157 6PY -0.00914 0.15900 -0.39284 -0.30376 0.32572
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158 6PZ -0.09331 -0.05387 0.51948 -0.12912 0.00000
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159 7PX -0.04218 -0.00183 -0.75352 -0.45857 -0.21208
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160 7PY -0.00183 -0.04007 -0.43504 -0.26475 0.36733
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161 7PZ -0.01022 -0.00590 0.32333 0.34458 0.00000
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162 8D 0 -0.05275 -0.03046 -0.00141 0.22025 0.00000
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163 8D+1 0.10338 -0.34105 -0.08834 0.18216 -0.14027
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164 8D-1 -0.34105 0.49719 -0.05101 0.10517 0.24295
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165 8D+2 0.08732 -0.06395 0.01312 0.11432 0.34230
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166 8D-2 0.03688 0.08732 0.02273 0.19801 -0.19763
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167 9D 0 0.02440 0.01408 0.04814 -0.04171 0.00000
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168 9D+1 -0.09493 0.23299 0.21315 -0.11769 0.14844
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169 9D-1 0.23299 -0.36396 0.12306 -0.06795 -0.25710
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170 9D+2 -0.03564 0.00181 -0.09843 -0.16914 -0.51112
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171 9D-2 -0.03934 -0.03564 -0.17049 -0.29295 0.29509
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172 10F 0 0.00692 0.00400 -0.03845 0.06041 0.00000
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173 10F+1 -0.00212 -0.02779 -0.00197 0.07678 0.01625
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174 10F-1 -0.02779 0.02997 -0.00114 0.04433 -0.02815
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175 10F+2 -0.04668 0.09110 0.03415 -0.01507 0.11156
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176 10F-2 0.03720 -0.04668 0.05915 -0.02610 -0.06441
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177 10F+3 0.01045 -0.01810 0.00000 0.00000 -0.22259
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178 10F-3 -0.02554 -0.01475 -0.05295 -0.08712 0.00000
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179 5 H 1S -0.03357 0.01938 0.26694 0.11278 0.00000
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180 2S 0.11175 -0.06452 -0.42078 -0.16501 0.00000
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181 3S -0.10127 0.05847 -3.14559 -1.84367 0.00000
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182 4S 0.02491 -0.01438 0.09514 0.03209 0.00000
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183 5PX -0.13738 0.00750 -0.40940 -0.31783 0.13603
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184 5PY 0.00750 -0.12872 0.23636 0.18350 0.23561
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185 5PZ -0.08103 0.04678 -0.35184 0.12357 0.00000
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186 6PX 0.14845 0.00914 0.68043 0.52612 -0.18805
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187 6PY 0.00914 0.15900 -0.39284 -0.30376 -0.32572
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188 6PZ 0.09331 -0.05387 0.51948 -0.12912 0.00000
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189 7PX -0.04218 0.00183 0.75352 0.45857 -0.21208
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190 7PY 0.00183 -0.04007 -0.43504 -0.26475 -0.36733
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191 7PZ 0.01022 -0.00590 0.32333 0.34458 0.00000
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192 8D 0 0.05275 -0.03046 -0.00141 0.22025 0.00000
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193 8D+1 0.10338 0.34105 0.08834 -0.18216 -0.14027
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194 8D-1 0.34105 0.49719 -0.05101 0.10517 -0.24295
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195 8D+2 -0.08732 -0.06395 0.01312 0.11432 -0.34230
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196 8D-2 0.03688 -0.08732 -0.02273 -0.19801 -0.19763
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197 9D 0 -0.02440 0.01408 0.04814 -0.04171 0.00000
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198 9D+1 -0.09493 -0.23299 -0.21315 0.11769 0.14844
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199 9D-1 -0.23299 -0.36396 0.12306 -0.06795 0.25710
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200 9D+2 0.03564 0.00181 -0.09843 -0.16914 0.51112
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201 9D-2 -0.03934 0.03564 0.17049 0.29295 0.29509
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202 10F 0 -0.00692 0.00400 -0.03845 0.06041 0.00000
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203 10F+1 -0.00212 0.02779 0.00197 -0.07678 0.01625
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204 10F-1 0.02779 0.02997 -0.00114 0.04433 0.02815
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205 10F+2 0.04668 0.09110 0.03415 -0.01507 -0.11156
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206 10F-2 0.03720 0.04668 -0.05915 0.02610 -0.06441
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207 10F+3 0.01045 0.01810 0.00000 0.00000 -0.22259
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208 10F-3 0.02554 -0.01475 -0.05295 -0.08712 0.00000
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209 6 H 1S 0.00000 0.03876 0.26694 -0.11278 0.00000
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210 2S 0.00000 -0.12904 -0.42078 0.16501 0.00000
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211 3S 0.00000 0.11693 -3.14559 1.84367 0.00000
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212 4S 0.00000 -0.02877 0.09514 -0.03209 0.00000
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213 5PX -0.12438 0.00000 0.00000 0.00000 -0.27205
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214 5PY 0.00000 -0.14171 0.47273 -0.36699 0.00000
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215 5PZ 0.00000 -0.09356 0.35184 0.12357 0.00000
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216 6PX 0.16427 0.00000 0.00000 0.00000 0.37611
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217 6PY 0.00000 0.14317 -0.78569 0.60751 0.00000
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218 6PZ 0.00000 0.10775 -0.51948 -0.12912 0.00000
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219 7PX -0.03901 0.00000 0.00000 0.00000 0.42416
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220 7PY 0.00000 -0.04323 -0.87009 0.52951 0.00000
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221 7PZ 0.00000 0.01180 -0.32333 0.34458 0.00000
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222 8D 0 0.00000 -0.06091 -0.00141 -0.22025 0.00000
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223 8D+1 -0.69409 0.00000 0.00000 0.00000 -0.28054
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224 8D-1 0.00000 0.09352 0.10201 0.21034 0.00000
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225 8D+2 0.00000 -0.08730 -0.02624 0.22864 0.00000
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226 8D-2 0.11437 0.00000 0.00000 0.00000 -0.39526
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227 9D 0 0.00000 0.02817 0.04814 0.04171 0.00000
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228 9D+1 0.49847 0.00000 0.00000 0.00000 0.29688
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229 9D-1 0.00000 -0.03959 -0.24612 -0.13590 0.00000
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230 9D+2 0.00000 0.05991 0.19687 -0.33827 0.00000
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231 9D-2 -0.02239 0.00000 0.00000 0.00000 0.59019
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232 10F 0 0.00000 -0.00800 0.03845 0.06041 0.00000
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233 10F+1 0.04602 0.00000 0.00000 0.00000 -0.03250
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234 10F-1 0.00000 -0.01817 -0.00227 -0.08866 0.00000
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235 10F+2 0.00000 0.01025 0.06831 0.03014 0.00000
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236 10F-2 0.11805 0.00000 0.00000 0.00000 0.12882
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237 10F+3 -0.02090 0.00000 0.00000 0.00000 -0.22259
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238 10F-3 0.00000 0.02949 0.05295 -0.08712 0.00000
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239 7 H 1S 0.03357 -0.01938 0.26694 -0.11278 0.00000
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240 2S -0.11175 0.06452 -0.42078 0.16501 0.00000
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241 3S 0.10127 -0.05847 -3.14559 1.84367 0.00000
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242 4S -0.02491 0.01438 0.09514 -0.03209 0.00000
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243 5PX -0.13738 0.00750 0.40940 -0.31783 0.13603
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244 5PY 0.00750 -0.12872 -0.23636 0.18350 0.23561
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245 5PZ -0.08103 0.04678 0.35184 0.12357 0.00000
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246 6PX 0.14845 0.00914 -0.68043 0.52612 -0.18805
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247 6PY 0.00914 0.15900 0.39284 -0.30376 -0.32572
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248 6PZ 0.09331 -0.05387 -0.51948 -0.12912 0.00000
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249 7PX -0.04218 0.00183 -0.75352 0.45857 -0.21208
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250 7PY 0.00183 -0.04007 0.43504 -0.26475 -0.36733
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251 7PZ 0.01022 -0.00590 -0.32333 0.34458 0.00000
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252 8D 0 -0.05275 0.03046 -0.00141 -0.22025 0.00000
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253 8D+1 -0.10338 -0.34105 0.08834 0.18216 0.14027
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254 8D-1 -0.34105 -0.49719 -0.05101 -0.10517 0.24295
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255 8D+2 0.08732 0.06395 0.01312 -0.11432 0.34230
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256 8D-2 -0.03688 0.08732 -0.02273 0.19801 0.19763
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257 9D 0 0.02440 -0.01408 0.04814 0.04171 0.00000
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258 9D+1 0.09493 0.23299 -0.21315 -0.11769 -0.14844
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259 9D-1 0.23299 0.36396 0.12306 0.06795 -0.25710
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260 9D+2 -0.03564 -0.00181 -0.09843 0.16914 -0.51112
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|
261 9D-2 0.03934 -0.03564 0.17049 -0.29295 -0.29509
|
|
262 10F 0 -0.00692 0.00400 0.03845 0.06041 0.00000
|
|
263 10F+1 -0.00212 0.02779 -0.00197 -0.07678 0.01625
|
|
264 10F-1 0.02779 0.02997 0.00114 0.04433 0.02815
|
|
265 10F+2 0.04668 0.09110 -0.03415 -0.01507 -0.11156
|
|
266 10F-2 0.03720 0.04668 0.05915 0.02610 -0.06441
|
|
267 10F+3 0.01045 0.01810 0.00000 0.00000 -0.22259
|
|
268 10F-3 0.02554 -0.01475 0.05295 -0.08712 0.00000
|
|
269 8 H 1S -0.03357 -0.01938 0.26694 -0.11278 0.00000
|
|
270 2S 0.11175 0.06452 -0.42078 0.16501 0.00000
|
|
271 3S -0.10127 -0.05847 -3.14559 1.84367 0.00000
|
|
272 4S 0.02491 0.01438 0.09514 -0.03209 0.00000
|
|
273 5PX -0.13738 -0.00750 -0.40940 0.31783 0.13603
|
|
274 5PY -0.00750 -0.12872 -0.23636 0.18350 -0.23561
|
|
275 5PZ 0.08103 0.04678 0.35184 0.12357 0.00000
|
|
276 6PX 0.14845 -0.00914 0.68043 -0.52612 -0.18805
|
|
277 6PY -0.00914 0.15900 0.39284 -0.30376 0.32572
|
|
278 6PZ -0.09331 -0.05387 -0.51948 -0.12912 0.00000
|
|
279 7PX -0.04218 -0.00183 0.75352 -0.45857 -0.21208
|
|
280 7PY -0.00183 -0.04007 0.43504 -0.26475 0.36733
|
|
281 7PZ -0.01022 -0.00590 -0.32333 0.34458 0.00000
|
|
282 8D 0 0.05275 0.03046 -0.00141 -0.22025 0.00000
|
|
283 8D+1 -0.10338 0.34105 -0.08834 -0.18216 0.14027
|
|
284 8D-1 0.34105 -0.49719 -0.05101 -0.10517 -0.24295
|
|
285 8D+2 -0.08732 0.06395 0.01312 -0.11432 -0.34230
|
|
286 8D-2 -0.03688 -0.08732 0.02273 -0.19801 0.19763
|
|
287 9D 0 -0.02440 -0.01408 0.04814 0.04171 0.00000
|
|
288 9D+1 0.09493 -0.23299 0.21315 0.11769 -0.14844
|
|
289 9D-1 -0.23299 0.36396 0.12306 0.06795 0.25710
|
|
290 9D+2 0.03564 -0.00181 -0.09843 0.16914 0.51112
|
|
291 9D-2 0.03934 0.03564 -0.17049 0.29295 -0.29509
|
|
292 10F 0 0.00692 0.00400 0.03845 0.06041 0.00000
|
|
293 10F+1 -0.00212 -0.02779 0.00197 0.07678 0.01625
|
|
294 10F-1 -0.02779 0.02997 0.00114 0.04433 -0.02815
|
|
295 10F+2 -0.04668 0.09110 -0.03415 -0.01507 0.11156
|
|
296 10F-2 0.03720 -0.04668 -0.05915 -0.02610 -0.06441
|
|
297 10F+3 0.01045 -0.01810 0.00000 0.00000 -0.22259
|
|
298 10F-3 -0.02554 -0.01475 0.05295 -0.08712 0.00000
|
|
276 277 278 279 280
|
|
(EG)--V (EG)--V (EU)--V (EU)--V (A2U)--V
|
|
Eigenvalues -- 8.94990 8.94990 9.02448 9.02448 9.06479
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.01761
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.21971
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.27112
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -1.20308
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 3.18581
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.74797
|
|
7 7PX 0.00000 0.28451 0.00000 0.21117 0.00000
|
|
8 7PY 0.28451 0.00000 -0.21117 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.02545
|
|
10 8PX 0.00000 0.32145 0.00000 0.24773 0.00000
|
|
11 8PY 0.32145 0.00000 -0.24773 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.02592
|
|
13 9PX 0.00000 -0.44772 0.00000 -0.27459 0.00000
|
|
14 9PY -0.44772 0.00000 0.27459 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.18300
|
|
16 10PX 0.00000 -0.33248 0.00000 -0.30437 0.00000
|
|
17 10PY -0.33248 0.00000 0.30437 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 -0.59312
|
|
19 11PX 0.00000 0.06358 0.00000 -0.14130 0.00000
|
|
20 11PY 0.06358 0.00000 0.14130 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.10347
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.16204
|
|
23 12D+1 0.00000 0.00759 0.00000 0.04180 0.00000
|
|
24 12D-1 0.00759 0.00000 -0.04180 0.00000 0.00000
|
|
25 12D+2 -0.01016 0.00000 -0.32302 0.00000 0.00000
|
|
26 12D-2 0.00000 -0.01016 0.00000 0.32302 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 -0.81955
|
|
28 13D+1 0.00000 0.37770 0.00000 0.74928 0.00000
|
|
29 13D-1 0.37770 0.00000 -0.74928 0.00000 0.00000
|
|
30 13D+2 -0.09362 0.00000 0.12872 0.00000 0.00000
|
|
31 13D-2 0.00000 -0.09362 0.00000 -0.12872 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 -0.00065
|
|
33 14D+1 0.00000 -0.00357 0.00000 -0.02771 0.00000
|
|
34 14D-1 -0.00357 0.00000 0.02771 0.00000 0.00000
|
|
35 14D+2 -0.01727 0.00000 0.03029 0.00000 0.00000
|
|
36 14D-2 0.00000 -0.01727 0.00000 -0.03029 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.02642
|
|
38 15F+1 0.00000 0.35444 0.00000 0.53095 0.00000
|
|
39 15F-1 0.35444 0.00000 -0.53095 0.00000 0.00000
|
|
40 15F+2 -0.25476 0.00000 0.59098 0.00000 0.00000
|
|
41 15F-2 0.00000 -0.25476 0.00000 -0.59098 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 -0.54165
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 -0.03215
|
|
45 16F+1 0.00000 0.36951 0.00000 0.29144 0.00000
|
|
46 16F-1 0.36951 0.00000 -0.29144 0.00000 0.00000
|
|
47 16F+2 -0.31018 0.00000 0.27895 0.00000 0.00000
|
|
48 16F-2 0.00000 -0.31018 0.00000 -0.27895 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 -0.29184
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.20554
|
|
52 17G+1 0.00000 0.01431 0.00000 -0.01434 0.00000
|
|
53 17G-1 0.01431 0.00000 0.01434 0.00000 0.00000
|
|
54 17G+2 -0.28031 0.00000 0.33465 0.00000 0.00000
|
|
55 17G-2 0.00000 -0.28031 0.00000 -0.33465 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 -0.00691
|
|
58 17G+4 -0.28146 0.00000 0.23383 0.00000 0.00000
|
|
59 17G-4 0.00000 0.28146 0.00000 0.23383 0.00000
|
|
60 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.01761
|
|
61 2S 0.00000 0.00000 0.00000 0.00000 0.21971
|
|
62 3S 0.00000 0.00000 0.00000 0.00000 0.27112
|
|
63 4S 0.00000 0.00000 0.00000 0.00000 1.20308
|
|
64 5S 0.00000 0.00000 0.00000 0.00000 -3.18581
|
|
65 6S 0.00000 0.00000 0.00000 0.00000 -0.74797
|
|
66 7PX 0.00000 -0.28451 0.00000 0.21117 0.00000
|
|
67 7PY -0.28451 0.00000 -0.21117 0.00000 0.00000
|
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.02545
|
|
69 8PX 0.00000 -0.32145 0.00000 0.24773 0.00000
|
|
70 8PY -0.32145 0.00000 -0.24773 0.00000 0.00000
|
|
71 8PZ 0.00000 0.00000 0.00000 0.00000 0.02592
|
|
72 9PX 0.00000 0.44772 0.00000 -0.27459 0.00000
|
|
73 9PY 0.44772 0.00000 0.27459 0.00000 0.00000
|
|
74 9PZ 0.00000 0.00000 0.00000 0.00000 0.18300
|
|
75 10PX 0.00000 0.33248 0.00000 -0.30437 0.00000
|
|
76 10PY 0.33248 0.00000 0.30437 0.00000 0.00000
|
|
77 10PZ 0.00000 0.00000 0.00000 0.00000 -0.59312
|
|
78 11PX 0.00000 -0.06358 0.00000 -0.14130 0.00000
|
|
79 11PY -0.06358 0.00000 0.14130 0.00000 0.00000
|
|
80 11PZ 0.00000 0.00000 0.00000 0.00000 -0.10347
|
|
81 12D 0 0.00000 0.00000 0.00000 0.00000 0.16204
|
|
82 12D+1 0.00000 0.00759 0.00000 -0.04180 0.00000
|
|
83 12D-1 0.00759 0.00000 0.04180 0.00000 0.00000
|
|
84 12D+2 -0.01016 0.00000 0.32302 0.00000 0.00000
|
|
85 12D-2 0.00000 -0.01016 0.00000 -0.32302 0.00000
|
|
86 13D 0 0.00000 0.00000 0.00000 0.00000 0.81955
|
|
87 13D+1 0.00000 0.37770 0.00000 -0.74928 0.00000
|
|
88 13D-1 0.37770 0.00000 0.74928 0.00000 0.00000
|
|
89 13D+2 -0.09362 0.00000 -0.12872 0.00000 0.00000
|
|
90 13D-2 0.00000 -0.09362 0.00000 0.12872 0.00000
|
|
91 14D 0 0.00000 0.00000 0.00000 0.00000 0.00065
|
|
92 14D+1 0.00000 -0.00357 0.00000 0.02771 0.00000
|
|
93 14D-1 -0.00357 0.00000 -0.02771 0.00000 0.00000
|
|
94 14D+2 -0.01727 0.00000 -0.03029 0.00000 0.00000
|
|
95 14D-2 0.00000 -0.01727 0.00000 0.03029 0.00000
|
|
96 15F 0 0.00000 0.00000 0.00000 0.00000 0.02642
|
|
97 15F+1 0.00000 -0.35444 0.00000 0.53095 0.00000
|
|
98 15F-1 -0.35444 0.00000 -0.53095 0.00000 0.00000
|
|
99 15F+2 0.25476 0.00000 0.59098 0.00000 0.00000
|
|
100 15F-2 0.00000 0.25476 0.00000 -0.59098 0.00000
|
|
101 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 15F-3 0.00000 0.00000 0.00000 0.00000 -0.54165
|
|
103 16F 0 0.00000 0.00000 0.00000 0.00000 -0.03215
|
|
104 16F+1 0.00000 -0.36951 0.00000 0.29144 0.00000
|
|
105 16F-1 -0.36951 0.00000 -0.29144 0.00000 0.00000
|
|
106 16F+2 0.31018 0.00000 0.27895 0.00000 0.00000
|
|
107 16F-2 0.00000 0.31018 0.00000 -0.27895 0.00000
|
|
108 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 16F-3 0.00000 0.00000 0.00000 0.00000 -0.29184
|
|
110 17G 0 0.00000 0.00000 0.00000 0.00000 -0.20554
|
|
111 17G+1 0.00000 0.01431 0.00000 0.01434 0.00000
|
|
112 17G-1 0.01431 0.00000 -0.01434 0.00000 0.00000
|
|
113 17G+2 -0.28031 0.00000 -0.33465 0.00000 0.00000
|
|
114 17G-2 0.00000 -0.28031 0.00000 0.33465 0.00000
|
|
115 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 17G-3 0.00000 0.00000 0.00000 0.00000 0.00691
|
|
117 17G+4 -0.28146 0.00000 -0.23383 0.00000 0.00000
|
|
118 17G-4 0.00000 0.28146 0.00000 -0.23383 0.00000
|
|
119 3 H 1S 0.04638 0.00000 -0.11538 0.00000 0.02485
|
|
120 2S -0.05197 0.00000 0.19251 0.00000 0.00968
|
|
121 3S 0.10557 0.00000 0.04281 0.00000 -1.10419
|
|
122 4S -0.00220 0.00000 -0.24633 0.00000 -0.07884
|
|
123 5PX 0.00000 -0.13329 0.00000 -0.15683 0.00000
|
|
124 5PY -0.13776 0.00000 0.20800 0.00000 -0.09110
|
|
125 5PZ 0.17549 0.00000 -0.13927 0.00000 -0.04732
|
|
126 6PX 0.00000 0.18076 0.00000 0.22413 0.00000
|
|
127 6PY 0.14321 0.00000 -0.26869 0.00000 0.17588
|
|
128 6PZ -0.24270 0.00000 0.17980 0.00000 0.04193
|
|
129 7PX 0.00000 0.27195 0.00000 0.16555 0.00000
|
|
130 7PY 0.13860 0.00000 -0.29615 0.00000 0.21331
|
|
131 7PZ -0.55247 0.00000 0.78550 0.00000 0.65956
|
|
132 8D 0 -0.36890 0.00000 0.36248 0.00000 0.35999
|
|
133 8D+1 0.00000 0.13789 0.00000 0.01310 0.00000
|
|
134 8D-1 -0.45827 0.00000 0.50300 0.00000 0.41554
|
|
135 8D+2 -0.29456 0.00000 0.34896 0.00000 0.02950
|
|
136 8D-2 0.00000 0.29265 0.00000 0.21275 0.00000
|
|
137 9D 0 0.45640 0.00000 -0.49447 0.00000 -0.35321
|
|
138 9D+1 0.00000 -0.15563 0.00000 -0.03418 0.00000
|
|
139 9D-1 0.58257 0.00000 -0.63403 0.00000 -0.48944
|
|
140 9D+2 0.31209 0.00000 -0.40508 0.00000 0.00827
|
|
141 9D-2 0.00000 -0.38671 0.00000 -0.30469 0.00000
|
|
142 10F 0 0.01350 0.00000 -0.01463 0.00000 -0.03956
|
|
143 10F+1 0.00000 -0.02052 0.00000 -0.03459 0.00000
|
|
144 10F-1 -0.20572 0.00000 0.19496 0.00000 0.10262
|
|
145 10F+2 0.12138 0.00000 -0.11236 0.00000 -0.06794
|
|
146 10F-2 0.00000 0.06711 0.00000 0.03221 0.00000
|
|
147 10F+3 0.00000 -0.12241 0.00000 -0.09317 0.00000
|
|
148 10F-3 -0.10194 0.00000 0.10636 0.00000 -0.01250
|
|
149 4 H 1S -0.02319 -0.04017 0.05769 -0.09992 0.02485
|
|
150 2S 0.02599 0.04501 -0.09626 0.16672 0.00968
|
|
151 3S -0.05279 -0.09143 -0.02141 0.03708 -1.10419
|
|
152 4S 0.00110 0.00191 0.12317 -0.21333 -0.07884
|
|
153 5PX -0.00193 -0.13664 0.02216 -0.19521 0.07890
|
|
154 5PY -0.13441 -0.00193 0.16962 -0.02216 0.04555
|
|
155 5PZ -0.08774 -0.15198 0.06963 -0.12061 -0.04732
|
|
156 6PX -0.01626 0.15260 -0.01929 0.25755 -0.15232
|
|
157 6PY 0.17137 -0.01626 -0.23527 0.01929 -0.08794
|
|
158 6PZ 0.12135 0.21018 -0.08990 0.15572 0.04193
|
|
159 7PX -0.05774 0.17194 -0.05655 0.26350 -0.18473
|
|
160 7PY 0.23861 -0.05774 -0.19820 0.05655 -0.10666
|
|
161 7PZ 0.27624 0.47846 -0.39275 0.68027 0.65956
|
|
162 8D 0 0.18445 0.31948 -0.18124 0.31391 0.35999
|
|
163 8D+1 -0.25814 -0.30923 0.22348 -0.37398 -0.35987
|
|
164 8D-1 -0.01115 -0.25814 0.11593 -0.22348 -0.20777
|
|
165 8D+2 0.14585 -0.25427 -0.07233 -0.24323 -0.01475
|
|
166 8D-2 -0.25427 -0.14775 0.24323 -0.20853 -0.02555
|
|
167 9D 0 -0.22820 -0.39525 0.24724 -0.42823 -0.35321
|
|
168 9D+1 0.31965 0.39802 -0.28935 0.46698 0.42386
|
|
169 9D-1 0.02892 0.31965 -0.13287 0.28935 0.24472
|
|
170 9D+2 -0.21201 0.30259 0.12725 0.30734 -0.00413
|
|
171 9D-2 0.30259 0.13739 -0.30734 0.22764 -0.00716
|
|
172 10F 0 -0.00675 -0.01169 0.00732 -0.01267 -0.03956
|
|
173 10F+1 -0.08020 -0.15942 0.06944 -0.15487 -0.08887
|
|
174 10F-1 -0.06682 -0.08020 0.07468 -0.06944 -0.05131
|
|
175 10F+2 0.08068 0.02350 -0.05225 0.03471 0.03397
|
|
176 10F-2 0.02350 0.10781 -0.03471 0.09233 0.05884
|
|
177 10F+3 -0.10601 0.06120 0.08069 0.04658 0.00000
|
|
178 10F-3 0.05097 0.08828 -0.05318 0.09211 -0.01250
|
|
179 5 H 1S -0.02319 0.04017 0.05769 0.09992 0.02485
|
|
180 2S 0.02599 -0.04501 -0.09626 -0.16672 0.00968
|
|
181 3S -0.05279 0.09143 -0.02141 -0.03708 -1.10419
|
|
182 4S 0.00110 -0.00191 0.12317 0.21333 -0.07884
|
|
183 5PX 0.00193 -0.13664 -0.02216 -0.19521 -0.07890
|
|
184 5PY -0.13441 0.00193 0.16962 0.02216 0.04555
|
|
185 5PZ -0.08774 0.15198 0.06963 0.12061 -0.04732
|
|
186 6PX 0.01626 0.15260 0.01929 0.25755 0.15232
|
|
187 6PY 0.17137 0.01626 -0.23527 -0.01929 -0.08794
|
|
188 6PZ 0.12135 -0.21018 -0.08990 -0.15572 0.04193
|
|
189 7PX 0.05774 0.17194 0.05655 0.26350 0.18473
|
|
190 7PY 0.23861 0.05774 -0.19820 -0.05655 -0.10666
|
|
191 7PZ 0.27624 -0.47846 -0.39275 -0.68027 0.65956
|
|
192 8D 0 0.18445 -0.31948 -0.18124 -0.31391 0.35999
|
|
193 8D+1 0.25814 -0.30923 -0.22348 -0.37398 0.35987
|
|
194 8D-1 -0.01115 0.25814 0.11593 0.22348 -0.20777
|
|
195 8D+2 0.14585 0.25427 -0.07233 0.24323 -0.01475
|
|
196 8D-2 0.25427 -0.14775 -0.24323 -0.20853 0.02555
|
|
197 9D 0 -0.22820 0.39525 0.24724 0.42823 -0.35321
|
|
198 9D+1 -0.31965 0.39802 0.28935 0.46698 -0.42386
|
|
199 9D-1 0.02892 -0.31965 -0.13287 -0.28935 0.24472
|
|
200 9D+2 -0.21201 -0.30259 0.12725 -0.30734 -0.00413
|
|
201 9D-2 -0.30259 0.13739 0.30734 0.22764 0.00716
|
|
202 10F 0 -0.00675 0.01169 0.00732 0.01267 -0.03956
|
|
203 10F+1 0.08020 -0.15942 -0.06944 -0.15487 0.08887
|
|
204 10F-1 -0.06682 0.08020 0.07468 0.06944 -0.05131
|
|
205 10F+2 0.08068 -0.02350 -0.05225 -0.03471 0.03397
|
|
206 10F-2 -0.02350 0.10781 0.03471 0.09233 -0.05884
|
|
207 10F+3 0.10601 0.06120 -0.08069 0.04658 0.00000
|
|
208 10F-3 0.05097 -0.08828 -0.05318 -0.09211 -0.01250
|
|
209 6 H 1S 0.04638 0.00000 0.11538 0.00000 -0.02485
|
|
210 2S -0.05197 0.00000 -0.19251 0.00000 -0.00968
|
|
211 3S 0.10557 0.00000 -0.04281 0.00000 1.10419
|
|
212 4S -0.00220 0.00000 0.24633 0.00000 0.07884
|
|
213 5PX 0.00000 0.13329 0.00000 -0.15683 0.00000
|
|
214 5PY 0.13776 0.00000 0.20800 0.00000 -0.09110
|
|
215 5PZ -0.17549 0.00000 -0.13927 0.00000 -0.04732
|
|
216 6PX 0.00000 -0.18076 0.00000 0.22413 0.00000
|
|
217 6PY -0.14321 0.00000 -0.26869 0.00000 0.17588
|
|
218 6PZ 0.24270 0.00000 0.17980 0.00000 0.04193
|
|
219 7PX 0.00000 -0.27195 0.00000 0.16555 0.00000
|
|
220 7PY -0.13860 0.00000 -0.29615 0.00000 0.21331
|
|
221 7PZ 0.55247 0.00000 0.78550 0.00000 0.65956
|
|
222 8D 0 -0.36890 0.00000 -0.36248 0.00000 -0.35999
|
|
223 8D+1 0.00000 0.13789 0.00000 -0.01310 0.00000
|
|
224 8D-1 -0.45827 0.00000 -0.50300 0.00000 -0.41554
|
|
225 8D+2 -0.29456 0.00000 -0.34896 0.00000 -0.02950
|
|
226 8D-2 0.00000 0.29265 0.00000 -0.21275 0.00000
|
|
227 9D 0 0.45640 0.00000 0.49447 0.00000 0.35321
|
|
228 9D+1 0.00000 -0.15563 0.00000 0.03418 0.00000
|
|
229 9D-1 0.58257 0.00000 0.63403 0.00000 0.48944
|
|
230 9D+2 0.31209 0.00000 0.40508 0.00000 -0.00827
|
|
231 9D-2 0.00000 -0.38671 0.00000 0.30469 0.00000
|
|
232 10F 0 -0.01350 0.00000 -0.01463 0.00000 -0.03956
|
|
233 10F+1 0.00000 0.02052 0.00000 -0.03459 0.00000
|
|
234 10F-1 0.20572 0.00000 0.19496 0.00000 0.10262
|
|
235 10F+2 -0.12138 0.00000 -0.11236 0.00000 -0.06794
|
|
236 10F-2 0.00000 -0.06711 0.00000 0.03221 0.00000
|
|
237 10F+3 0.00000 0.12241 0.00000 -0.09317 0.00000
|
|
238 10F-3 0.10194 0.00000 0.10636 0.00000 -0.01250
|
|
239 7 H 1S -0.02319 0.04017 -0.05769 -0.09992 -0.02485
|
|
240 2S 0.02599 -0.04501 0.09626 0.16672 -0.00968
|
|
241 3S -0.05279 0.09143 0.02141 0.03708 1.10419
|
|
242 4S 0.00110 -0.00191 -0.12317 -0.21333 0.07884
|
|
243 5PX -0.00193 0.13664 -0.02216 -0.19521 -0.07890
|
|
244 5PY 0.13441 -0.00193 0.16962 0.02216 0.04555
|
|
245 5PZ 0.08774 -0.15198 0.06963 0.12061 -0.04732
|
|
246 6PX -0.01626 -0.15260 0.01929 0.25755 0.15232
|
|
247 6PY -0.17137 -0.01626 -0.23527 -0.01929 -0.08794
|
|
248 6PZ -0.12135 0.21018 -0.08990 -0.15572 0.04193
|
|
249 7PX -0.05774 -0.17194 0.05655 0.26350 0.18473
|
|
250 7PY -0.23861 -0.05774 -0.19820 -0.05655 -0.10666
|
|
251 7PZ -0.27624 0.47846 -0.39275 -0.68027 0.65956
|
|
252 8D 0 0.18445 -0.31948 0.18124 0.31391 -0.35999
|
|
253 8D+1 0.25814 -0.30923 0.22348 0.37398 -0.35987
|
|
254 8D-1 -0.01115 0.25814 -0.11593 -0.22348 0.20777
|
|
255 8D+2 0.14585 0.25427 0.07233 -0.24323 0.01475
|
|
256 8D-2 0.25427 -0.14775 0.24323 0.20853 -0.02555
|
|
257 9D 0 -0.22820 0.39525 -0.24724 -0.42823 0.35321
|
|
258 9D+1 -0.31965 0.39802 -0.28935 -0.46698 0.42386
|
|
259 9D-1 0.02892 -0.31965 0.13287 0.28935 -0.24472
|
|
260 9D+2 -0.21201 -0.30259 -0.12725 0.30734 0.00413
|
|
261 9D-2 -0.30259 0.13739 -0.30734 -0.22764 -0.00716
|
|
262 10F 0 0.00675 -0.01169 0.00732 0.01267 -0.03956
|
|
263 10F+1 -0.08020 0.15942 -0.06944 -0.15487 0.08887
|
|
264 10F-1 0.06682 -0.08020 0.07468 0.06944 -0.05131
|
|
265 10F+2 -0.08068 0.02350 -0.05225 -0.03471 0.03397
|
|
266 10F-2 0.02350 -0.10781 0.03471 0.09233 -0.05884
|
|
267 10F+3 -0.10601 -0.06120 -0.08069 0.04658 0.00000
|
|
268 10F-3 -0.05097 0.08828 -0.05318 -0.09211 -0.01250
|
|
269 8 H 1S -0.02319 -0.04017 -0.05769 0.09992 -0.02485
|
|
270 2S 0.02599 0.04501 0.09626 -0.16672 -0.00968
|
|
271 3S -0.05279 -0.09143 0.02141 -0.03708 1.10419
|
|
272 4S 0.00110 0.00191 -0.12317 0.21333 0.07884
|
|
273 5PX 0.00193 0.13664 0.02216 -0.19521 0.07890
|
|
274 5PY 0.13441 0.00193 0.16962 -0.02216 0.04555
|
|
275 5PZ 0.08774 0.15198 0.06963 -0.12061 -0.04732
|
|
276 6PX 0.01626 -0.15260 -0.01929 0.25755 -0.15232
|
|
277 6PY -0.17137 0.01626 -0.23527 0.01929 -0.08794
|
|
278 6PZ -0.12135 -0.21018 -0.08990 0.15572 0.04193
|
|
279 7PX 0.05774 -0.17194 -0.05655 0.26350 -0.18473
|
|
280 7PY -0.23861 0.05774 -0.19820 0.05655 -0.10666
|
|
281 7PZ -0.27624 -0.47846 -0.39275 0.68027 0.65956
|
|
282 8D 0 0.18445 0.31948 0.18124 -0.31391 -0.35999
|
|
283 8D+1 -0.25814 -0.30923 -0.22348 0.37398 0.35987
|
|
284 8D-1 -0.01115 -0.25814 -0.11593 0.22348 0.20777
|
|
285 8D+2 0.14585 -0.25427 0.07233 0.24323 0.01475
|
|
286 8D-2 -0.25427 -0.14775 -0.24323 0.20853 0.02555
|
|
287 9D 0 -0.22820 -0.39525 -0.24724 0.42823 0.35321
|
|
288 9D+1 0.31965 0.39802 0.28935 -0.46698 -0.42386
|
|
289 9D-1 0.02892 0.31965 0.13287 -0.28935 -0.24472
|
|
290 9D+2 -0.21201 0.30259 -0.12725 -0.30734 0.00413
|
|
291 9D-2 0.30259 0.13739 0.30734 -0.22764 0.00716
|
|
292 10F 0 0.00675 0.01169 0.00732 -0.01267 -0.03956
|
|
293 10F+1 0.08020 0.15942 0.06944 -0.15487 -0.08887
|
|
294 10F-1 0.06682 0.08020 0.07468 -0.06944 -0.05131
|
|
295 10F+2 -0.08068 -0.02350 -0.05225 0.03471 0.03397
|
|
296 10F-2 -0.02350 -0.10781 -0.03471 0.09233 0.05884
|
|
297 10F+3 0.10601 -0.06120 0.08069 0.04658 0.00000
|
|
298 10F-3 -0.05097 -0.08828 -0.05318 0.09211 -0.01250
|
|
281 282 283 284 285
|
|
(A2G)--V (EU)--V (EU)--V (EG)--V (EG)--V
|
|
Eigenvalues -- 9.07951 9.11624 9.11624 9.12583 9.12583
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 -0.23831 0.00000 -0.19393 0.00000
|
|
8 7PY 0.00000 0.00000 -0.23831 0.00000 -0.19393
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 -0.27295 0.00000 -0.22594 0.00000
|
|
11 8PY 0.00000 0.00000 -0.27295 0.00000 -0.22594
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.30863 0.00000 0.20550 0.00000
|
|
14 9PY 0.00000 0.00000 0.30863 0.00000 0.20550
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 -0.20927 0.00000 -0.30073 0.00000
|
|
17 10PY 0.00000 0.00000 -0.20927 0.00000 -0.30073
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 -0.11748 0.00000 -0.15352 0.00000
|
|
20 11PY 0.00000 0.00000 -0.11748 0.00000 -0.15352
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 -0.06473 0.00000 0.03972 0.00000
|
|
24 12D-1 0.00000 0.00000 -0.06473 0.00000 0.03972
|
|
25 12D+2 0.00000 0.00000 0.42517 0.00000 0.33200
|
|
26 12D-2 0.00000 0.42517 0.00000 0.33200 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.37277 0.00000 0.39871 0.00000
|
|
29 13D-1 0.00000 0.00000 0.37277 0.00000 0.39871
|
|
30 13D+2 0.00000 0.00000 0.86525 0.00000 0.90605
|
|
31 13D-2 0.00000 0.86525 0.00000 0.90605 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 -0.04853 0.00000 -0.06331 0.00000
|
|
34 14D-1 0.00000 0.00000 -0.04853 0.00000 -0.06331
|
|
35 14D+2 0.00000 0.00000 -0.01331 0.00000 -0.00989
|
|
36 14D-2 0.00000 -0.01331 0.00000 -0.00989 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.13982 0.00000 0.14525 0.00000
|
|
39 15F-1 0.00000 0.00000 0.13982 0.00000 0.14525
|
|
40 15F+2 0.00000 0.00000 0.25924 0.00000 0.21921
|
|
41 15F-2 0.00000 0.25924 0.00000 0.21921 0.00000
|
|
42 15F+3 0.97119 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.01635 0.00000 0.11196 0.00000
|
|
46 16F-1 0.00000 0.00000 0.01635 0.00000 0.11196
|
|
47 16F+2 0.00000 0.00000 0.15582 0.00000 0.09647
|
|
48 16F-2 0.00000 0.15582 0.00000 0.09647 0.00000
|
|
49 16F+3 0.68563 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 -0.06622 0.00000 -0.07317 0.00000
|
|
53 17G-1 0.00000 0.00000 -0.06622 0.00000 -0.07317
|
|
54 17G+2 0.00000 0.00000 -0.03434 0.00000 -0.08635
|
|
55 17G-2 0.00000 -0.03434 0.00000 -0.08635 0.00000
|
|
56 17G+3 0.56545 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.21250 0.00000 0.14813
|
|
59 17G-4 0.00000 -0.21250 0.00000 -0.14813 0.00000
|
|
60 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 7PX 0.00000 -0.23831 0.00000 0.19393 0.00000
|
|
67 7PY 0.00000 0.00000 -0.23831 0.00000 0.19393
|
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 8PX 0.00000 -0.27295 0.00000 0.22594 0.00000
|
|
70 8PY 0.00000 0.00000 -0.27295 0.00000 0.22594
|
|
71 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 9PX 0.00000 0.30863 0.00000 -0.20550 0.00000
|
|
73 9PY 0.00000 0.00000 0.30863 0.00000 -0.20550
|
|
74 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 10PX 0.00000 -0.20927 0.00000 0.30073 0.00000
|
|
76 10PY 0.00000 0.00000 -0.20927 0.00000 0.30073
|
|
77 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 11PX 0.00000 -0.11748 0.00000 0.15352 0.00000
|
|
79 11PY 0.00000 0.00000 -0.11748 0.00000 0.15352
|
|
80 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 12D+1 0.00000 0.06473 0.00000 0.03972 0.00000
|
|
83 12D-1 0.00000 0.00000 0.06473 0.00000 0.03972
|
|
84 12D+2 0.00000 0.00000 -0.42517 0.00000 0.33200
|
|
85 12D-2 0.00000 -0.42517 0.00000 0.33200 0.00000
|
|
86 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 13D+1 0.00000 -0.37277 0.00000 0.39871 0.00000
|
|
88 13D-1 0.00000 0.00000 -0.37277 0.00000 0.39871
|
|
89 13D+2 0.00000 0.00000 -0.86525 0.00000 0.90605
|
|
90 13D-2 0.00000 -0.86525 0.00000 0.90605 0.00000
|
|
91 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14D+1 0.00000 0.04853 0.00000 -0.06331 0.00000
|
|
93 14D-1 0.00000 0.00000 0.04853 0.00000 -0.06331
|
|
94 14D+2 0.00000 0.00000 0.01331 0.00000 -0.00989
|
|
95 14D-2 0.00000 0.01331 0.00000 -0.00989 0.00000
|
|
96 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 15F+1 0.00000 0.13982 0.00000 -0.14525 0.00000
|
|
98 15F-1 0.00000 0.00000 0.13982 0.00000 -0.14525
|
|
99 15F+2 0.00000 0.00000 0.25924 0.00000 -0.21921
|
|
100 15F-2 0.00000 0.25924 0.00000 -0.21921 0.00000
|
|
101 15F+3 -0.97119 0.00000 0.00000 0.00000 0.00000
|
|
102 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 16F+1 0.00000 0.01635 0.00000 -0.11196 0.00000
|
|
105 16F-1 0.00000 0.00000 0.01635 0.00000 -0.11196
|
|
106 16F+2 0.00000 0.00000 0.15582 0.00000 -0.09647
|
|
107 16F-2 0.00000 0.15582 0.00000 -0.09647 0.00000
|
|
108 16F+3 -0.68563 0.00000 0.00000 0.00000 0.00000
|
|
109 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 17G+1 0.00000 0.06622 0.00000 -0.07317 0.00000
|
|
112 17G-1 0.00000 0.00000 0.06622 0.00000 -0.07317
|
|
113 17G+2 0.00000 0.00000 0.03434 0.00000 -0.08635
|
|
114 17G-2 0.00000 0.03434 0.00000 -0.08635 0.00000
|
|
115 17G+3 0.56545 0.00000 0.00000 0.00000 0.00000
|
|
116 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 17G+4 0.00000 0.00000 -0.21250 0.00000 0.14813
|
|
118 17G-4 0.00000 0.21250 0.00000 -0.14813 0.00000
|
|
119 3 H 1S 0.00000 0.00000 0.01724 0.00000 0.01920
|
|
120 2S 0.00000 0.00000 -0.09616 0.00000 -0.10204
|
|
121 3S 0.00000 0.00000 0.63106 0.00000 0.66147
|
|
122 4S 0.00000 0.00000 0.18945 0.00000 0.18624
|
|
123 5PX -0.28203 0.07943 0.00000 0.05761 0.00000
|
|
124 5PY 0.00000 0.00000 0.05033 0.00000 0.03734
|
|
125 5PZ 0.00000 0.00000 0.00193 0.00000 0.03089
|
|
126 6PX 0.39813 -0.05637 0.00000 -0.02592 0.00000
|
|
127 6PY 0.00000 0.00000 -0.04901 0.00000 -0.03606
|
|
128 6PZ 0.00000 0.00000 0.04121 0.00000 0.00192
|
|
129 7PX 0.66994 -0.69028 0.00000 -0.63407 0.00000
|
|
130 7PY 0.00000 0.00000 -0.10343 0.00000 -0.13123
|
|
131 7PZ 0.00000 0.00000 -0.29875 0.00000 -0.42459
|
|
132 8D 0 0.00000 0.00000 -0.14770 0.00000 -0.21007
|
|
133 8D+1 0.32551 -0.12463 0.00000 -0.10964 0.00000
|
|
134 8D-1 0.00000 0.00000 -0.26588 0.00000 -0.33406
|
|
135 8D+2 0.00000 0.00000 0.03186 0.00000 0.02929
|
|
136 8D-2 0.38341 -0.70699 0.00000 -0.66832 0.00000
|
|
137 9D 0 0.00000 0.00000 0.12725 0.00000 0.21230
|
|
138 9D+1 -0.37082 0.17725 0.00000 0.15557 0.00000
|
|
139 9D-1 0.00000 0.00000 0.25858 0.00000 0.36728
|
|
140 9D+2 0.00000 0.00000 -0.02636 0.00000 -0.02047
|
|
141 9D-2 -0.64989 0.79404 0.00000 0.73356 0.00000
|
|
142 10F 0 0.00000 0.00000 0.04942 0.00000 0.05118
|
|
143 10F+1 -0.03296 0.02564 0.00000 0.02694 0.00000
|
|
144 10F-1 0.00000 0.00000 -0.02985 0.00000 -0.07114
|
|
145 10F+2 0.00000 0.00000 0.02301 0.00000 0.05302
|
|
146 10F-2 0.12130 -0.08481 0.00000 -0.07369 0.00000
|
|
147 10F+3 -0.21683 0.18021 0.00000 0.15677 0.00000
|
|
148 10F-3 0.00000 0.00000 0.02973 0.00000 0.02116
|
|
149 4 H 1S 0.00000 -0.01493 -0.00862 -0.01663 -0.00960
|
|
150 2S 0.00000 0.08327 0.04808 0.08837 0.05102
|
|
151 3S 0.00000 -0.54651 -0.31553 -0.57285 -0.33074
|
|
152 4S 0.00000 -0.16407 -0.09473 -0.16129 -0.09312
|
|
153 5PX 0.14102 0.05761 -0.01260 0.04241 -0.00877
|
|
154 5PY -0.24425 -0.01260 0.07215 -0.00877 0.05254
|
|
155 5PZ 0.00000 -0.00168 -0.00097 -0.02675 -0.01544
|
|
156 6PX -0.19906 -0.05085 0.00319 -0.03352 -0.00439
|
|
157 6PY 0.34479 0.00319 -0.05453 -0.00439 -0.02845
|
|
158 6PZ 0.00000 -0.03569 -0.02061 -0.00166 -0.00096
|
|
159 7PX -0.33497 -0.25014 0.25411 -0.25694 0.21774
|
|
160 7PY 0.58018 0.25411 -0.54357 0.21774 -0.50836
|
|
161 7PZ 0.00000 0.25873 0.14938 0.36771 0.21229
|
|
162 8D 0 0.00000 0.12791 0.07385 0.18193 0.10504
|
|
163 8D+1 -0.16276 -0.23057 -0.06116 -0.27796 -0.09718
|
|
164 8D-1 0.28190 -0.06116 -0.15995 -0.09718 -0.16575
|
|
165 8D+2 0.33205 0.31993 -0.52228 0.30207 -0.49392
|
|
166 8D-2 -0.19171 -0.15285 0.31993 -0.14511 0.30207
|
|
167 9D 0 0.00000 -0.11020 -0.06363 -0.18386 -0.10615
|
|
168 9D+1 0.18541 0.23825 0.03522 0.31436 0.09167
|
|
169 9D-1 -0.32114 0.03522 0.19758 0.09167 0.20850
|
|
170 9D+2 -0.56282 -0.35524 0.58894 -0.32651 0.54505
|
|
171 9D-2 0.32495 0.17874 -0.35524 0.16804 -0.32651
|
|
172 10F 0 0.00000 -0.04280 -0.02471 -0.04432 -0.02559
|
|
173 10F+1 0.01648 -0.01597 -0.02403 -0.04662 -0.04247
|
|
174 10F-1 -0.02854 -0.02403 0.01177 -0.04247 0.00242
|
|
175 10F+2 0.10505 0.04669 -0.05786 0.05487 -0.04201
|
|
176 10F-2 -0.06065 -0.00394 0.04669 0.02135 0.05487
|
|
177 10F+3 -0.21683 -0.09011 0.15607 -0.07838 0.13577
|
|
178 10F-3 0.00000 -0.02575 -0.01487 -0.01833 -0.01058
|
|
179 5 H 1S 0.00000 0.01493 -0.00862 0.01663 -0.00960
|
|
180 2S 0.00000 -0.08327 0.04808 -0.08837 0.05102
|
|
181 3S 0.00000 0.54651 -0.31553 0.57285 -0.33074
|
|
182 4S 0.00000 0.16407 -0.09473 0.16129 -0.09312
|
|
183 5PX 0.14102 0.05761 0.01260 0.04241 0.00877
|
|
184 5PY 0.24425 0.01260 0.07215 0.00877 0.05254
|
|
185 5PZ 0.00000 0.00168 -0.00097 0.02675 -0.01544
|
|
186 6PX -0.19906 -0.05085 -0.00319 -0.03352 0.00439
|
|
187 6PY -0.34479 -0.00319 -0.05453 0.00439 -0.02845
|
|
188 6PZ 0.00000 0.03569 -0.02061 0.00166 -0.00096
|
|
189 7PX -0.33497 -0.25014 -0.25411 -0.25694 -0.21774
|
|
190 7PY -0.58018 -0.25411 -0.54357 -0.21774 -0.50836
|
|
191 7PZ 0.00000 -0.25873 0.14938 -0.36771 0.21229
|
|
192 8D 0 0.00000 -0.12791 0.07385 -0.18193 0.10504
|
|
193 8D+1 -0.16276 -0.23057 0.06116 -0.27796 0.09718
|
|
194 8D-1 -0.28190 0.06116 -0.15995 0.09718 -0.16575
|
|
195 8D+2 -0.33205 -0.31993 -0.52228 -0.30207 -0.49392
|
|
196 8D-2 -0.19171 -0.15285 -0.31993 -0.14511 -0.30207
|
|
197 9D 0 0.00000 0.11020 -0.06363 0.18386 -0.10615
|
|
198 9D+1 0.18541 0.23825 -0.03522 0.31436 -0.09167
|
|
199 9D-1 0.32114 -0.03522 0.19758 -0.09167 0.20850
|
|
200 9D+2 0.56282 0.35524 0.58894 0.32651 0.54505
|
|
201 9D-2 0.32495 0.17874 0.35524 0.16804 0.32651
|
|
202 10F 0 0.00000 0.04280 -0.02471 0.04432 -0.02559
|
|
203 10F+1 0.01648 -0.01597 0.02403 -0.04662 0.04247
|
|
204 10F-1 0.02854 0.02403 0.01177 0.04247 0.00242
|
|
205 10F+2 -0.10505 -0.04669 -0.05786 -0.05487 -0.04201
|
|
206 10F-2 -0.06065 -0.00394 -0.04669 0.02135 -0.05487
|
|
207 10F+3 -0.21683 -0.09011 -0.15607 -0.07838 -0.13577
|
|
208 10F-3 0.00000 0.02575 -0.01487 0.01833 -0.01058
|
|
209 6 H 1S 0.00000 0.00000 -0.01724 0.00000 0.01920
|
|
210 2S 0.00000 0.00000 0.09616 0.00000 -0.10204
|
|
211 3S 0.00000 0.00000 -0.63106 0.00000 0.66147
|
|
212 4S 0.00000 0.00000 -0.18945 0.00000 0.18624
|
|
213 5PX 0.28203 0.07943 0.00000 -0.05761 0.00000
|
|
214 5PY 0.00000 0.00000 0.05033 0.00000 -0.03734
|
|
215 5PZ 0.00000 0.00000 0.00193 0.00000 -0.03089
|
|
216 6PX -0.39813 -0.05637 0.00000 0.02592 0.00000
|
|
217 6PY 0.00000 0.00000 -0.04901 0.00000 0.03606
|
|
218 6PZ 0.00000 0.00000 0.04121 0.00000 -0.00192
|
|
219 7PX -0.66994 -0.69028 0.00000 0.63407 0.00000
|
|
220 7PY 0.00000 0.00000 -0.10343 0.00000 0.13123
|
|
221 7PZ 0.00000 0.00000 -0.29875 0.00000 0.42459
|
|
222 8D 0 0.00000 0.00000 0.14770 0.00000 -0.21007
|
|
223 8D+1 0.32551 0.12463 0.00000 -0.10964 0.00000
|
|
224 8D-1 0.00000 0.00000 0.26588 0.00000 -0.33406
|
|
225 8D+2 0.00000 0.00000 -0.03186 0.00000 0.02929
|
|
226 8D-2 0.38341 0.70699 0.00000 -0.66832 0.00000
|
|
227 9D 0 0.00000 0.00000 -0.12725 0.00000 0.21230
|
|
228 9D+1 -0.37082 -0.17725 0.00000 0.15557 0.00000
|
|
229 9D-1 0.00000 0.00000 -0.25858 0.00000 0.36728
|
|
230 9D+2 0.00000 0.00000 0.02636 0.00000 -0.02047
|
|
231 9D-2 -0.64989 -0.79404 0.00000 0.73356 0.00000
|
|
232 10F 0 0.00000 0.00000 0.04942 0.00000 -0.05118
|
|
233 10F+1 0.03296 0.02564 0.00000 -0.02694 0.00000
|
|
234 10F-1 0.00000 0.00000 -0.02985 0.00000 0.07114
|
|
235 10F+2 0.00000 0.00000 0.02301 0.00000 -0.05302
|
|
236 10F-2 -0.12130 -0.08481 0.00000 0.07369 0.00000
|
|
237 10F+3 0.21683 0.18021 0.00000 -0.15677 0.00000
|
|
238 10F-3 0.00000 0.00000 0.02973 0.00000 -0.02116
|
|
239 7 H 1S 0.00000 -0.01493 0.00862 0.01663 -0.00960
|
|
240 2S 0.00000 0.08327 -0.04808 -0.08837 0.05102
|
|
241 3S 0.00000 -0.54651 0.31553 0.57285 -0.33074
|
|
242 4S 0.00000 -0.16407 0.09473 0.16129 -0.09312
|
|
243 5PX -0.14102 0.05761 0.01260 -0.04241 -0.00877
|
|
244 5PY -0.24425 0.01260 0.07215 -0.00877 -0.05254
|
|
245 5PZ 0.00000 0.00168 -0.00097 -0.02675 0.01544
|
|
246 6PX 0.19906 -0.05085 -0.00319 0.03352 -0.00439
|
|
247 6PY 0.34479 -0.00319 -0.05453 -0.00439 0.02845
|
|
248 6PZ 0.00000 0.03569 -0.02061 -0.00166 0.00096
|
|
249 7PX 0.33497 -0.25014 -0.25411 0.25694 0.21774
|
|
250 7PY 0.58018 -0.25411 -0.54357 0.21774 0.50836
|
|
251 7PZ 0.00000 -0.25873 0.14938 0.36771 -0.21229
|
|
252 8D 0 0.00000 0.12791 -0.07385 -0.18193 0.10504
|
|
253 8D+1 -0.16276 0.23057 -0.06116 -0.27796 0.09718
|
|
254 8D-1 -0.28190 -0.06116 0.15995 0.09718 -0.16575
|
|
255 8D+2 -0.33205 0.31993 0.52228 -0.30207 -0.49392
|
|
256 8D-2 -0.19171 0.15285 0.31993 -0.14511 -0.30207
|
|
257 9D 0 0.00000 -0.11020 0.06363 0.18386 -0.10615
|
|
258 9D+1 0.18541 -0.23825 0.03522 0.31436 -0.09167
|
|
259 9D-1 0.32114 0.03522 -0.19758 -0.09167 0.20850
|
|
260 9D+2 0.56282 -0.35524 -0.58894 0.32651 0.54505
|
|
261 9D-2 0.32495 -0.17874 -0.35524 0.16804 0.32651
|
|
262 10F 0 0.00000 0.04280 -0.02471 -0.04432 0.02559
|
|
263 10F+1 -0.01648 -0.01597 0.02403 0.04662 -0.04247
|
|
264 10F-1 -0.02854 0.02403 0.01177 -0.04247 -0.00242
|
|
265 10F+2 0.10505 -0.04669 -0.05786 0.05487 0.04201
|
|
266 10F-2 0.06065 -0.00394 -0.04669 -0.02135 0.05487
|
|
267 10F+3 0.21683 -0.09011 -0.15607 0.07838 0.13577
|
|
268 10F-3 0.00000 0.02575 -0.01487 -0.01833 0.01058
|
|
269 8 H 1S 0.00000 0.01493 0.00862 -0.01663 -0.00960
|
|
270 2S 0.00000 -0.08327 -0.04808 0.08837 0.05102
|
|
271 3S 0.00000 0.54651 0.31553 -0.57285 -0.33074
|
|
272 4S 0.00000 0.16407 0.09473 -0.16129 -0.09312
|
|
273 5PX -0.14102 0.05761 -0.01260 -0.04241 0.00877
|
|
274 5PY 0.24425 -0.01260 0.07215 0.00877 -0.05254
|
|
275 5PZ 0.00000 -0.00168 -0.00097 0.02675 0.01544
|
|
276 6PX 0.19906 -0.05085 0.00319 0.03352 0.00439
|
|
277 6PY -0.34479 0.00319 -0.05453 0.00439 0.02845
|
|
278 6PZ 0.00000 -0.03569 -0.02061 0.00166 0.00096
|
|
279 7PX 0.33497 -0.25014 0.25411 0.25694 -0.21774
|
|
280 7PY -0.58018 0.25411 -0.54357 -0.21774 0.50836
|
|
281 7PZ 0.00000 0.25873 0.14938 -0.36771 -0.21229
|
|
282 8D 0 0.00000 -0.12791 -0.07385 0.18193 0.10504
|
|
283 8D+1 -0.16276 0.23057 0.06116 -0.27796 -0.09718
|
|
284 8D-1 0.28190 0.06116 0.15995 -0.09718 -0.16575
|
|
285 8D+2 0.33205 -0.31993 0.52228 0.30207 -0.49392
|
|
286 8D-2 -0.19171 0.15285 -0.31993 -0.14511 0.30207
|
|
287 9D 0 0.00000 0.11020 0.06363 -0.18386 -0.10615
|
|
288 9D+1 0.18541 -0.23825 -0.03522 0.31436 0.09167
|
|
289 9D-1 -0.32114 -0.03522 -0.19758 0.09167 0.20850
|
|
290 9D+2 -0.56282 0.35524 -0.58894 -0.32651 0.54505
|
|
291 9D-2 0.32495 -0.17874 0.35524 0.16804 -0.32651
|
|
292 10F 0 0.00000 -0.04280 -0.02471 0.04432 0.02559
|
|
293 10F+1 -0.01648 -0.01597 -0.02403 0.04662 0.04247
|
|
294 10F-1 0.02854 -0.02403 0.01177 0.04247 -0.00242
|
|
295 10F+2 -0.10505 0.04669 -0.05786 -0.05487 0.04201
|
|
296 10F-2 0.06065 -0.00394 0.04669 -0.02135 -0.05487
|
|
297 10F+3 0.21683 -0.09011 0.15607 0.07838 -0.13577
|
|
298 10F-3 0.00000 -0.02575 -0.01487 0.01833 0.01058
|
|
286 287 288 289 290
|
|
(A1G)--V (EG)--V (EG)--V (EU)--V (EU)--V
|
|
Eigenvalues -- 9.15479 9.34238 9.34238 9.38263 9.38263
|
|
1 1 Si 1S -0.02091 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.22953 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.31377 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -0.56181 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.99169 0.00000 0.00000 0.00000 0.00000
|
|
6 6S -0.01999 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.03074 0.00000 0.09159 0.00000
|
|
8 7PY 0.00000 0.00000 -0.03074 0.00000 -0.09159
|
|
9 7PZ -0.70758 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.10279 0.00000 0.16667 0.00000
|
|
11 8PY 0.00000 0.00000 -0.10279 0.00000 -0.16667
|
|
12 8PZ -0.77711 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 1.00169 0.00000 0.91363 0.00000
|
|
14 9PY 0.00000 0.00000 -1.00169 0.00000 -0.91363
|
|
15 9PZ 1.52880 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 1.72617 0.00000 1.39888 0.00000
|
|
17 10PY 0.00000 0.00000 -1.72617 0.00000 -1.39888
|
|
18 10PZ 0.42286 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.16996 0.00000 0.24542 0.00000
|
|
20 11PY 0.00000 0.00000 -0.16996 0.00000 -0.24542
|
|
21 11PZ -0.17296 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.44772 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 -0.00067 0.00000 0.19519 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00067 0.00000 -0.19519
|
|
25 12D+2 0.00000 0.00000 0.23175 0.00000 0.42779
|
|
26 12D-2 0.00000 -0.23175 0.00000 -0.42779 0.00000
|
|
27 13D 0 0.40333 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.30785 0.00000 0.29666 0.00000
|
|
29 13D-1 0.00000 0.00000 -0.30785 0.00000 -0.29666
|
|
30 13D+2 0.00000 0.00000 0.26963 0.00000 0.23125
|
|
31 13D-2 0.00000 -0.26963 0.00000 -0.23125 0.00000
|
|
32 14D 0 -0.09154 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.20729 0.00000 0.18178 0.00000
|
|
34 14D-1 0.00000 0.00000 -0.20729 0.00000 -0.18178
|
|
35 14D+2 0.00000 0.00000 0.28220 0.00000 0.26589
|
|
36 14D-2 0.00000 -0.28220 0.00000 -0.26589 0.00000
|
|
37 15F 0 -0.44163 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.10935 0.00000 -0.03101 0.00000
|
|
39 15F-1 0.00000 0.00000 -0.10935 0.00000 0.03101
|
|
40 15F+2 0.00000 0.00000 -0.10409 0.00000 -0.29099
|
|
41 15F-2 0.00000 0.10409 0.00000 0.29099 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.23896 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 -0.16268 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 -0.05636 0.00000 0.04990 0.00000
|
|
46 16F-1 0.00000 0.00000 0.05636 0.00000 -0.04990
|
|
47 16F+2 0.00000 0.00000 -0.00866 0.00000 0.02655
|
|
48 16F-2 0.00000 0.00866 0.00000 -0.02655 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.05154 0.00000 0.00000 0.00000 0.00000
|
|
51 17G 0 -0.22052 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.12497 0.00000 0.12900 0.00000
|
|
53 17G-1 0.00000 0.00000 -0.12497 0.00000 -0.12900
|
|
54 17G+2 0.00000 0.00000 -0.06155 0.00000 0.02081
|
|
55 17G-2 0.00000 0.06155 0.00000 -0.02081 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 -0.22953 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.09727 0.00000 0.18331
|
|
59 17G-4 0.00000 0.09727 0.00000 0.18331 0.00000
|
|
60 2 Si 1S -0.02091 0.00000 0.00000 0.00000 0.00000
|
|
61 2S -0.22953 0.00000 0.00000 0.00000 0.00000
|
|
62 3S -0.31377 0.00000 0.00000 0.00000 0.00000
|
|
63 4S -0.56181 0.00000 0.00000 0.00000 0.00000
|
|
64 5S 0.99169 0.00000 0.00000 0.00000 0.00000
|
|
65 6S -0.01999 0.00000 0.00000 0.00000 0.00000
|
|
66 7PX 0.00000 -0.03074 0.00000 0.09159 0.00000
|
|
67 7PY 0.00000 0.00000 0.03074 0.00000 -0.09159
|
|
68 7PZ 0.70758 0.00000 0.00000 0.00000 0.00000
|
|
69 8PX 0.00000 -0.10279 0.00000 0.16667 0.00000
|
|
70 8PY 0.00000 0.00000 0.10279 0.00000 -0.16667
|
|
71 8PZ 0.77711 0.00000 0.00000 0.00000 0.00000
|
|
72 9PX 0.00000 -1.00169 0.00000 0.91363 0.00000
|
|
73 9PY 0.00000 0.00000 1.00169 0.00000 -0.91363
|
|
74 9PZ -1.52880 0.00000 0.00000 0.00000 0.00000
|
|
75 10PX 0.00000 -1.72617 0.00000 1.39888 0.00000
|
|
76 10PY 0.00000 0.00000 1.72617 0.00000 -1.39888
|
|
77 10PZ -0.42286 0.00000 0.00000 0.00000 0.00000
|
|
78 11PX 0.00000 -0.16996 0.00000 0.24542 0.00000
|
|
79 11PY 0.00000 0.00000 0.16996 0.00000 -0.24542
|
|
80 11PZ 0.17296 0.00000 0.00000 0.00000 0.00000
|
|
81 12D 0 0.44772 0.00000 0.00000 0.00000 0.00000
|
|
82 12D+1 0.00000 -0.00067 0.00000 -0.19519 0.00000
|
|
83 12D-1 0.00000 0.00000 0.00067 0.00000 0.19519
|
|
84 12D+2 0.00000 0.00000 0.23175 0.00000 -0.42779
|
|
85 12D-2 0.00000 -0.23175 0.00000 0.42779 0.00000
|
|
86 13D 0 0.40333 0.00000 0.00000 0.00000 0.00000
|
|
87 13D+1 0.00000 0.30785 0.00000 -0.29666 0.00000
|
|
88 13D-1 0.00000 0.00000 -0.30785 0.00000 0.29666
|
|
89 13D+2 0.00000 0.00000 0.26963 0.00000 -0.23125
|
|
90 13D-2 0.00000 -0.26963 0.00000 0.23125 0.00000
|
|
91 14D 0 -0.09154 0.00000 0.00000 0.00000 0.00000
|
|
92 14D+1 0.00000 0.20729 0.00000 -0.18178 0.00000
|
|
93 14D-1 0.00000 0.00000 -0.20729 0.00000 0.18178
|
|
94 14D+2 0.00000 0.00000 0.28220 0.00000 -0.26589
|
|
95 14D-2 0.00000 -0.28220 0.00000 0.26589 0.00000
|
|
96 15F 0 0.44163 0.00000 0.00000 0.00000 0.00000
|
|
97 15F+1 0.00000 -0.10935 0.00000 -0.03101 0.00000
|
|
98 15F-1 0.00000 0.00000 0.10935 0.00000 0.03101
|
|
99 15F+2 0.00000 0.00000 0.10409 0.00000 -0.29099
|
|
100 15F-2 0.00000 -0.10409 0.00000 0.29099 0.00000
|
|
101 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 15F-3 -0.23896 0.00000 0.00000 0.00000 0.00000
|
|
103 16F 0 0.16268 0.00000 0.00000 0.00000 0.00000
|
|
104 16F+1 0.00000 0.05636 0.00000 0.04990 0.00000
|
|
105 16F-1 0.00000 0.00000 -0.05636 0.00000 -0.04990
|
|
106 16F+2 0.00000 0.00000 0.00866 0.00000 0.02655
|
|
107 16F-2 0.00000 -0.00866 0.00000 -0.02655 0.00000
|
|
108 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 16F-3 -0.05154 0.00000 0.00000 0.00000 0.00000
|
|
110 17G 0 -0.22052 0.00000 0.00000 0.00000 0.00000
|
|
111 17G+1 0.00000 0.12497 0.00000 -0.12900 0.00000
|
|
112 17G-1 0.00000 0.00000 -0.12497 0.00000 0.12900
|
|
113 17G+2 0.00000 0.00000 -0.06155 0.00000 -0.02081
|
|
114 17G-2 0.00000 0.06155 0.00000 0.02081 0.00000
|
|
115 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 17G-3 -0.22953 0.00000 0.00000 0.00000 0.00000
|
|
117 17G+4 0.00000 0.00000 0.09727 0.00000 -0.18331
|
|
118 17G-4 0.00000 0.09727 0.00000 -0.18331 0.00000
|
|
119 3 H 1S 0.00078 0.00000 0.38935 0.00000 0.43242
|
|
120 2S 0.00885 0.00000 -1.14866 0.00000 -1.24826
|
|
121 3S -0.40819 0.00000 2.46086 0.00000 2.36461
|
|
122 4S 0.04036 0.00000 0.40127 0.00000 0.57983
|
|
123 5PX 0.00000 -0.00117 0.00000 -0.02260 0.00000
|
|
124 5PY -0.05622 0.00000 0.00773 0.00000 -0.00789
|
|
125 5PZ 0.07907 0.00000 0.00059 0.00000 -0.07916
|
|
126 6PX 0.00000 0.04528 0.00000 0.07638 0.00000
|
|
127 6PY 0.10939 0.00000 0.20900 0.00000 0.25539
|
|
128 6PZ -0.05831 0.00000 0.08553 0.00000 0.22236
|
|
129 7PX 0.00000 -0.20071 0.00000 -0.16392 0.00000
|
|
130 7PY 0.40808 0.00000 -1.42954 0.00000 -1.37520
|
|
131 7PZ -0.41179 0.00000 -0.62155 0.00000 -0.68222
|
|
132 8D 0 -0.39227 0.00000 0.20831 0.00000 0.20052
|
|
133 8D+1 0.00000 0.05146 0.00000 0.09848 0.00000
|
|
134 8D-1 -0.33074 0.00000 -0.41835 0.00000 -0.43296
|
|
135 8D+2 -0.12362 0.00000 0.57419 0.00000 0.54791
|
|
136 8D-2 0.00000 -0.18640 0.00000 -0.17617 0.00000
|
|
137 9D 0 0.47367 0.00000 -0.23543 0.00000 -0.25615
|
|
138 9D+1 0.00000 -0.07342 0.00000 -0.13119 0.00000
|
|
139 9D-1 0.37574 0.00000 0.51528 0.00000 0.48168
|
|
140 9D+2 0.21207 0.00000 -0.67680 0.00000 -0.65019
|
|
141 9D-2 0.00000 0.18883 0.00000 0.15199 0.00000
|
|
142 10F 0 0.02239 0.00000 0.08283 0.00000 0.07192
|
|
143 10F+1 0.00000 0.02607 0.00000 0.03846 0.00000
|
|
144 10F-1 -0.15900 0.00000 0.02697 0.00000 0.06373
|
|
145 10F+2 0.05853 0.00000 0.12746 0.00000 0.09937
|
|
146 10F-2 0.00000 0.03791 0.00000 0.04689 0.00000
|
|
147 10F+3 0.00000 0.04568 0.00000 0.02018 0.00000
|
|
148 10F-3 -0.03708 0.00000 0.12771 0.00000 0.12836
|
|
149 4 H 1S 0.00078 0.33719 -0.19468 0.37449 -0.21621
|
|
150 2S 0.00885 -0.99477 0.57433 -1.08102 0.62413
|
|
151 3S -0.40819 2.13117 -1.23043 2.04781 -1.18230
|
|
152 4S 0.04036 0.34751 -0.20064 0.50214 -0.28991
|
|
153 5PX 0.04868 -0.00609 0.00284 0.00026 -0.01320
|
|
154 5PY 0.02811 -0.00284 0.00281 0.01320 0.01498
|
|
155 5PZ 0.07907 0.00051 -0.00029 -0.06855 0.03958
|
|
156 6PX -0.09474 -0.14543 0.11011 -0.17245 0.14366
|
|
157 6PY -0.05470 -0.11011 0.01829 -0.14366 0.00656
|
|
158 6PZ -0.05831 0.07407 -0.04277 0.19257 -0.11118
|
|
159 7PX -0.35341 1.02197 -0.70592 0.99042 -0.66646
|
|
160 7PY -0.20404 0.70592 -0.20685 0.66646 -0.22086
|
|
161 7PZ -0.41179 -0.53827 0.31077 -0.59082 0.34111
|
|
162 8D 0 -0.39227 0.18040 -0.10416 0.17365 -0.10026
|
|
163 8D+1 0.28643 0.32663 -0.15887 0.34934 -0.14484
|
|
164 8D-1 0.16537 0.15887 -0.14318 0.14484 -0.18210
|
|
165 8D+2 0.06181 -0.16792 0.28335 -0.16097 0.26911
|
|
166 8D-2 0.10706 -0.47725 0.16792 -0.45498 0.16097
|
|
167 9D 0 0.47367 -0.20388 0.11771 -0.22183 0.12807
|
|
168 9D+1 -0.32540 -0.40482 0.19133 -0.39406 0.15176
|
|
169 9D-1 -0.18787 -0.19133 0.18389 -0.15176 0.21882
|
|
170 9D+2 -0.10604 0.21130 -0.31082 0.21573 -0.27654
|
|
171 9D-2 -0.18366 0.55480 -0.21130 0.52564 -0.21573
|
|
172 10F 0 0.02239 0.07173 -0.04141 0.06228 -0.03596
|
|
173 10F+1 0.13770 -0.01371 0.02297 -0.03818 0.04425
|
|
174 10F-1 0.07950 -0.02297 -0.01281 -0.04425 -0.01291
|
|
175 10F+2 -0.02927 -0.07161 0.00343 -0.06333 -0.01032
|
|
176 10F-2 -0.05069 -0.08612 0.07161 -0.06281 0.06333
|
|
177 10F+3 0.00000 -0.02284 -0.03956 -0.01009 -0.01748
|
|
178 10F-3 -0.03708 0.11060 -0.06386 0.11117 -0.06418
|
|
179 5 H 1S 0.00078 -0.33719 -0.19468 -0.37449 -0.21621
|
|
180 2S 0.00885 0.99477 0.57433 1.08102 0.62413
|
|
181 3S -0.40819 -2.13117 -1.23043 -2.04781 -1.18230
|
|
182 4S 0.04036 -0.34751 -0.20064 -0.50214 -0.28991
|
|
183 5PX -0.04868 -0.00609 -0.00284 0.00026 0.01320
|
|
184 5PY 0.02811 0.00284 0.00281 -0.01320 0.01498
|
|
185 5PZ 0.07907 -0.00051 -0.00029 0.06855 0.03958
|
|
186 6PX 0.09474 -0.14543 -0.11011 -0.17245 -0.14366
|
|
187 6PY -0.05470 0.11011 0.01829 0.14366 0.00656
|
|
188 6PZ -0.05831 -0.07407 -0.04277 -0.19257 -0.11118
|
|
189 7PX 0.35341 1.02197 0.70592 0.99042 0.66646
|
|
190 7PY -0.20404 -0.70592 -0.20685 -0.66646 -0.22086
|
|
191 7PZ -0.41179 0.53827 0.31077 0.59082 0.34111
|
|
192 8D 0 -0.39227 -0.18040 -0.10416 -0.17365 -0.10026
|
|
193 8D+1 -0.28643 0.32663 0.15887 0.34934 0.14484
|
|
194 8D-1 0.16537 -0.15887 -0.14318 -0.14484 -0.18210
|
|
195 8D+2 0.06181 0.16792 0.28335 0.16097 0.26911
|
|
196 8D-2 -0.10706 -0.47725 -0.16792 -0.45498 -0.16097
|
|
197 9D 0 0.47367 0.20388 0.11771 0.22183 0.12807
|
|
198 9D+1 0.32540 -0.40482 -0.19133 -0.39406 -0.15176
|
|
199 9D-1 -0.18787 0.19133 0.18389 0.15176 0.21882
|
|
200 9D+2 -0.10604 -0.21130 -0.31082 -0.21573 -0.27654
|
|
201 9D-2 0.18366 0.55480 0.21130 0.52564 0.21573
|
|
202 10F 0 0.02239 -0.07173 -0.04141 -0.06228 -0.03596
|
|
203 10F+1 -0.13770 -0.01371 -0.02297 -0.03818 -0.04425
|
|
204 10F-1 0.07950 0.02297 -0.01281 0.04425 -0.01291
|
|
205 10F+2 -0.02927 0.07161 0.00343 0.06333 -0.01032
|
|
206 10F-2 0.05069 -0.08612 -0.07161 -0.06281 -0.06333
|
|
207 10F+3 0.00000 -0.02284 0.03956 -0.01009 0.01748
|
|
208 10F-3 -0.03708 -0.11060 -0.06386 -0.11117 -0.06418
|
|
209 6 H 1S 0.00078 0.00000 0.38935 0.00000 -0.43242
|
|
210 2S 0.00885 0.00000 -1.14866 0.00000 1.24826
|
|
211 3S -0.40819 0.00000 2.46086 0.00000 -2.36461
|
|
212 4S 0.04036 0.00000 0.40127 0.00000 -0.57983
|
|
213 5PX 0.00000 0.00117 0.00000 -0.02260 0.00000
|
|
214 5PY 0.05622 0.00000 -0.00773 0.00000 -0.00789
|
|
215 5PZ -0.07907 0.00000 -0.00059 0.00000 -0.07916
|
|
216 6PX 0.00000 -0.04528 0.00000 0.07638 0.00000
|
|
217 6PY -0.10939 0.00000 -0.20900 0.00000 0.25539
|
|
218 6PZ 0.05831 0.00000 -0.08553 0.00000 0.22236
|
|
219 7PX 0.00000 0.20071 0.00000 -0.16392 0.00000
|
|
220 7PY -0.40808 0.00000 1.42954 0.00000 -1.37520
|
|
221 7PZ 0.41179 0.00000 0.62155 0.00000 -0.68222
|
|
222 8D 0 -0.39227 0.00000 0.20831 0.00000 -0.20052
|
|
223 8D+1 0.00000 0.05146 0.00000 -0.09848 0.00000
|
|
224 8D-1 -0.33074 0.00000 -0.41835 0.00000 0.43296
|
|
225 8D+2 -0.12362 0.00000 0.57419 0.00000 -0.54791
|
|
226 8D-2 0.00000 -0.18640 0.00000 0.17617 0.00000
|
|
227 9D 0 0.47367 0.00000 -0.23543 0.00000 0.25615
|
|
228 9D+1 0.00000 -0.07342 0.00000 0.13119 0.00000
|
|
229 9D-1 0.37574 0.00000 0.51528 0.00000 -0.48168
|
|
230 9D+2 0.21207 0.00000 -0.67680 0.00000 0.65019
|
|
231 9D-2 0.00000 0.18883 0.00000 -0.15199 0.00000
|
|
232 10F 0 -0.02239 0.00000 -0.08283 0.00000 0.07192
|
|
233 10F+1 0.00000 -0.02607 0.00000 0.03846 0.00000
|
|
234 10F-1 0.15900 0.00000 -0.02697 0.00000 0.06373
|
|
235 10F+2 -0.05853 0.00000 -0.12746 0.00000 0.09937
|
|
236 10F-2 0.00000 -0.03791 0.00000 0.04689 0.00000
|
|
237 10F+3 0.00000 -0.04568 0.00000 0.02018 0.00000
|
|
238 10F-3 0.03708 0.00000 -0.12771 0.00000 0.12836
|
|
239 7 H 1S 0.00078 -0.33719 -0.19468 0.37449 0.21621
|
|
240 2S 0.00885 0.99477 0.57433 -1.08102 -0.62413
|
|
241 3S -0.40819 -2.13117 -1.23043 2.04781 1.18230
|
|
242 4S 0.04036 -0.34751 -0.20064 0.50214 0.28991
|
|
243 5PX 0.04868 0.00609 0.00284 0.00026 0.01320
|
|
244 5PY -0.02811 -0.00284 -0.00281 -0.01320 0.01498
|
|
245 5PZ -0.07907 0.00051 0.00029 0.06855 0.03958
|
|
246 6PX -0.09474 0.14543 0.11011 -0.17245 -0.14366
|
|
247 6PY 0.05470 -0.11011 -0.01829 0.14366 0.00656
|
|
248 6PZ 0.05831 0.07407 0.04277 -0.19257 -0.11118
|
|
249 7PX -0.35341 -1.02197 -0.70592 0.99042 0.66646
|
|
250 7PY 0.20404 0.70592 0.20685 -0.66646 -0.22086
|
|
251 7PZ 0.41179 -0.53827 -0.31077 0.59082 0.34111
|
|
252 8D 0 -0.39227 -0.18040 -0.10416 0.17365 0.10026
|
|
253 8D+1 -0.28643 0.32663 0.15887 -0.34934 -0.14484
|
|
254 8D-1 0.16537 -0.15887 -0.14318 0.14484 0.18210
|
|
255 8D+2 0.06181 0.16792 0.28335 -0.16097 -0.26911
|
|
256 8D-2 -0.10706 -0.47725 -0.16792 0.45498 0.16097
|
|
257 9D 0 0.47367 0.20388 0.11771 -0.22183 -0.12807
|
|
258 9D+1 0.32540 -0.40482 -0.19133 0.39406 0.15176
|
|
259 9D-1 -0.18787 0.19133 0.18389 -0.15176 -0.21882
|
|
260 9D+2 -0.10604 -0.21130 -0.31082 0.21573 0.27654
|
|
261 9D-2 0.18366 0.55480 0.21130 -0.52564 -0.21573
|
|
262 10F 0 -0.02239 0.07173 0.04141 -0.06228 -0.03596
|
|
263 10F+1 0.13770 0.01371 0.02297 -0.03818 -0.04425
|
|
264 10F-1 -0.07950 -0.02297 0.01281 0.04425 -0.01291
|
|
265 10F+2 0.02927 -0.07161 -0.00343 0.06333 -0.01032
|
|
266 10F-2 -0.05069 0.08612 0.07161 -0.06281 -0.06333
|
|
267 10F+3 0.00000 0.02284 -0.03956 -0.01009 0.01748
|
|
268 10F-3 0.03708 0.11060 0.06386 -0.11117 -0.06418
|
|
269 8 H 1S 0.00078 0.33719 -0.19468 -0.37449 0.21621
|
|
270 2S 0.00885 -0.99477 0.57433 1.08102 -0.62413
|
|
271 3S -0.40819 2.13117 -1.23043 -2.04781 1.18230
|
|
272 4S 0.04036 0.34751 -0.20064 -0.50214 0.28991
|
|
273 5PX -0.04868 0.00609 -0.00284 0.00026 -0.01320
|
|
274 5PY -0.02811 0.00284 -0.00281 0.01320 0.01498
|
|
275 5PZ -0.07907 -0.00051 0.00029 -0.06855 0.03958
|
|
276 6PX 0.09474 0.14543 -0.11011 -0.17245 0.14366
|
|
277 6PY 0.05470 0.11011 -0.01829 -0.14366 0.00656
|
|
278 6PZ 0.05831 -0.07407 0.04277 0.19257 -0.11118
|
|
279 7PX 0.35341 -1.02197 0.70592 0.99042 -0.66646
|
|
280 7PY 0.20404 -0.70592 0.20685 0.66646 -0.22086
|
|
281 7PZ 0.41179 0.53827 -0.31077 -0.59082 0.34111
|
|
282 8D 0 -0.39227 0.18040 -0.10416 -0.17365 0.10026
|
|
283 8D+1 0.28643 0.32663 -0.15887 -0.34934 0.14484
|
|
284 8D-1 0.16537 0.15887 -0.14318 -0.14484 0.18210
|
|
285 8D+2 0.06181 -0.16792 0.28335 0.16097 -0.26911
|
|
286 8D-2 0.10706 -0.47725 0.16792 0.45498 -0.16097
|
|
287 9D 0 0.47367 -0.20388 0.11771 0.22183 -0.12807
|
|
288 9D+1 -0.32540 -0.40482 0.19133 0.39406 -0.15176
|
|
289 9D-1 -0.18787 -0.19133 0.18389 0.15176 -0.21882
|
|
290 9D+2 -0.10604 0.21130 -0.31082 -0.21573 0.27654
|
|
291 9D-2 -0.18366 0.55480 -0.21130 -0.52564 0.21573
|
|
292 10F 0 -0.02239 -0.07173 0.04141 0.06228 -0.03596
|
|
293 10F+1 -0.13770 0.01371 -0.02297 -0.03818 0.04425
|
|
294 10F-1 -0.07950 0.02297 0.01281 -0.04425 -0.01291
|
|
295 10F+2 0.02927 0.07161 -0.00343 -0.06333 -0.01032
|
|
296 10F-2 0.05069 0.08612 -0.07161 -0.06281 0.06333
|
|
297 10F+3 0.00000 0.02284 0.03956 -0.01009 -0.01748
|
|
298 10F-3 0.03708 -0.11060 0.06386 0.11117 -0.06418
|
|
291 292 293 294 295
|
|
(A1G)--V (A2U)--V (EG)--V (EG)--V (EU)--V
|
|
Eigenvalues -- 9.49857 9.52150 10.45715 10.45715 10.48452
|
|
1 1 Si 1S 0.02774 0.00826 0.00000 0.00000 0.00000
|
|
2 2S 0.12252 -0.07333 0.00000 0.00000 0.00000
|
|
3 3S 0.47084 0.16305 0.00000 0.00000 0.00000
|
|
4 4S 0.16733 -1.74937 0.00000 0.00000 0.00000
|
|
5 5S 4.88640 9.38376 0.00000 0.00000 0.00000
|
|
6 6S 0.98267 0.50081 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 -2.10047 0.00000 -2.17125
|
|
8 7PY 0.00000 0.00000 0.00000 2.10047 0.00000
|
|
9 7PZ 0.09901 -0.26761 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 -2.21988 0.00000 -2.29349
|
|
11 8PY 0.00000 0.00000 0.00000 2.21988 0.00000
|
|
12 8PZ 0.13755 -0.25787 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 4.92319 0.00000 5.17461
|
|
14 9PY 0.00000 0.00000 0.00000 -4.92319 0.00000
|
|
15 9PZ 0.35897 1.22627 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 5.95197 0.00000 6.17650
|
|
17 10PY 0.00000 0.00000 0.00000 -5.95197 0.00000
|
|
18 10PZ 1.25722 1.44976 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.29422 0.00000 0.32806
|
|
20 11PY 0.00000 0.00000 0.00000 -0.29422 0.00000
|
|
21 11PZ 0.16335 0.15574 0.00000 0.00000 0.00000
|
|
22 12D 0 -0.46267 -0.28483 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.58373 0.00000 1.00631
|
|
24 12D-1 0.00000 0.00000 0.00000 -0.58373 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 1.17419 0.00000
|
|
26 12D-2 0.00000 0.00000 -1.17419 0.00000 -1.53217
|
|
27 13D 0 -0.52803 -0.45402 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 2.77275 0.00000 2.59491
|
|
29 13D-1 0.00000 0.00000 0.00000 -2.77275 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 3.63275 0.00000
|
|
31 13D-2 0.00000 0.00000 -3.63275 0.00000 -3.57897
|
|
32 14D 0 -0.07982 -0.16111 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.01746 0.00000 0.05760
|
|
34 14D-1 0.00000 0.00000 0.00000 -0.01746 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.01382 0.00000
|
|
36 14D-2 0.00000 0.00000 -0.01382 0.00000 -0.06387
|
|
37 15F 0 -0.03567 -0.54499 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 -0.32222 0.00000 -0.45717
|
|
39 15F-1 0.00000 0.00000 0.00000 0.32222 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.91581 0.00000
|
|
41 15F-2 0.00000 0.00000 -0.91581 0.00000 -0.92335
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 -0.20943 -0.48961 0.00000 0.00000 0.00000
|
|
44 16F 0 -0.00841 -0.17868 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 -0.38055 0.00000 -0.40046
|
|
46 16F-1 0.00000 0.00000 0.00000 0.38055 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.80987 0.00000
|
|
48 16F-2 0.00000 0.00000 -0.80987 0.00000 -0.76879
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 -0.01675 -0.16056 0.00000 0.00000 0.00000
|
|
51 17G 0 0.06668 -0.06886 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 -0.48914 0.00000 -0.45175
|
|
53 17G-1 0.00000 0.00000 0.00000 0.48914 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 -0.04075 0.00000
|
|
55 17G-2 0.00000 0.00000 0.04075 0.00000 0.11750
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.31246 0.05698 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 -0.56697 0.00000
|
|
59 17G-4 0.00000 0.00000 -0.56697 0.00000 -0.58296
|
|
60 2 Si 1S 0.02774 -0.00826 0.00000 0.00000 0.00000
|
|
61 2S 0.12252 0.07333 0.00000 0.00000 0.00000
|
|
62 3S 0.47084 -0.16305 0.00000 0.00000 0.00000
|
|
63 4S 0.16733 1.74937 0.00000 0.00000 0.00000
|
|
64 5S 4.88640 -9.38376 0.00000 0.00000 0.00000
|
|
65 6S 0.98267 -0.50081 0.00000 0.00000 0.00000
|
|
66 7PX 0.00000 0.00000 2.10047 0.00000 -2.17125
|
|
67 7PY 0.00000 0.00000 0.00000 -2.10047 0.00000
|
|
68 7PZ -0.09901 -0.26761 0.00000 0.00000 0.00000
|
|
69 8PX 0.00000 0.00000 2.21988 0.00000 -2.29349
|
|
70 8PY 0.00000 0.00000 0.00000 -2.21988 0.00000
|
|
71 8PZ -0.13755 -0.25787 0.00000 0.00000 0.00000
|
|
72 9PX 0.00000 0.00000 -4.92319 0.00000 5.17461
|
|
73 9PY 0.00000 0.00000 0.00000 4.92319 0.00000
|
|
74 9PZ -0.35897 1.22627 0.00000 0.00000 0.00000
|
|
75 10PX 0.00000 0.00000 -5.95197 0.00000 6.17650
|
|
76 10PY 0.00000 0.00000 0.00000 5.95197 0.00000
|
|
77 10PZ -1.25722 1.44976 0.00000 0.00000 0.00000
|
|
78 11PX 0.00000 0.00000 -0.29422 0.00000 0.32806
|
|
79 11PY 0.00000 0.00000 0.00000 0.29422 0.00000
|
|
80 11PZ -0.16335 0.15574 0.00000 0.00000 0.00000
|
|
81 12D 0 -0.46267 0.28483 0.00000 0.00000 0.00000
|
|
82 12D+1 0.00000 0.00000 0.58373 0.00000 -1.00631
|
|
83 12D-1 0.00000 0.00000 0.00000 -0.58373 0.00000
|
|
84 12D+2 0.00000 0.00000 0.00000 1.17419 0.00000
|
|
85 12D-2 0.00000 0.00000 -1.17419 0.00000 1.53217
|
|
86 13D 0 -0.52803 0.45402 0.00000 0.00000 0.00000
|
|
87 13D+1 0.00000 0.00000 2.77275 0.00000 -2.59491
|
|
88 13D-1 0.00000 0.00000 0.00000 -2.77275 0.00000
|
|
89 13D+2 0.00000 0.00000 0.00000 3.63275 0.00000
|
|
90 13D-2 0.00000 0.00000 -3.63275 0.00000 3.57897
|
|
91 14D 0 -0.07982 0.16111 0.00000 0.00000 0.00000
|
|
92 14D+1 0.00000 0.00000 0.01746 0.00000 -0.05760
|
|
93 14D-1 0.00000 0.00000 0.00000 -0.01746 0.00000
|
|
94 14D+2 0.00000 0.00000 0.00000 0.01382 0.00000
|
|
95 14D-2 0.00000 0.00000 -0.01382 0.00000 0.06387
|
|
96 15F 0 0.03567 -0.54499 0.00000 0.00000 0.00000
|
|
97 15F+1 0.00000 0.00000 0.32222 0.00000 -0.45717
|
|
98 15F-1 0.00000 0.00000 0.00000 -0.32222 0.00000
|
|
99 15F+2 0.00000 0.00000 0.00000 -0.91581 0.00000
|
|
100 15F-2 0.00000 0.00000 0.91581 0.00000 -0.92335
|
|
101 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 15F-3 0.20943 -0.48961 0.00000 0.00000 0.00000
|
|
103 16F 0 0.00841 -0.17868 0.00000 0.00000 0.00000
|
|
104 16F+1 0.00000 0.00000 0.38055 0.00000 -0.40046
|
|
105 16F-1 0.00000 0.00000 0.00000 -0.38055 0.00000
|
|
106 16F+2 0.00000 0.00000 0.00000 -0.80987 0.00000
|
|
107 16F-2 0.00000 0.00000 0.80987 0.00000 -0.76879
|
|
108 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 16F-3 0.01675 -0.16056 0.00000 0.00000 0.00000
|
|
110 17G 0 0.06668 0.06886 0.00000 0.00000 0.00000
|
|
111 17G+1 0.00000 0.00000 -0.48914 0.00000 0.45175
|
|
112 17G-1 0.00000 0.00000 0.00000 0.48914 0.00000
|
|
113 17G+2 0.00000 0.00000 0.00000 -0.04075 0.00000
|
|
114 17G-2 0.00000 0.00000 0.04075 0.00000 -0.11750
|
|
115 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 17G-3 0.31246 -0.05698 0.00000 0.00000 0.00000
|
|
117 17G+4 0.00000 0.00000 0.00000 -0.56697 0.00000
|
|
118 17G-4 0.00000 0.00000 -0.56697 0.00000 0.58296
|
|
119 3 H 1S -0.34346 -0.30080 0.00000 -0.47124 0.00000
|
|
120 2S 1.05359 0.99607 0.00000 0.55713 0.00000
|
|
121 3S -2.56244 -3.79852 0.00000 7.73973 0.00000
|
|
122 4S -0.43266 -0.33880 0.00000 0.86311 0.00000
|
|
123 5PX 0.00000 0.00000 0.04724 0.00000 0.06261
|
|
124 5PY 0.01412 -0.07539 0.00000 0.81684 0.00000
|
|
125 5PZ -0.02459 -0.01543 0.00000 0.28469 0.00000
|
|
126 6PX 0.00000 0.00000 -0.10881 0.00000 -0.13671
|
|
127 6PY -0.24607 -0.03625 0.00000 -1.87280 0.00000
|
|
128 6PZ -0.02678 -0.01407 0.00000 -0.66929 0.00000
|
|
129 7PX 0.00000 0.00000 0.05627 0.00000 0.07788
|
|
130 7PY 1.37010 1.88758 0.00000 -2.92558 0.00000
|
|
131 7PZ 0.56780 0.56919 0.00000 -1.20569 0.00000
|
|
132 8D 0 -0.18482 -0.25255 0.00000 0.06324 0.00000
|
|
133 8D+1 0.00000 0.00000 -0.01539 0.00000 -0.01732
|
|
134 8D-1 0.33875 0.25493 0.00000 -0.10611 0.00000
|
|
135 8D+2 -0.37983 -0.41998 0.00000 0.14904 0.00000
|
|
136 8D-2 0.00000 0.00000 0.00979 0.00000 -0.00248
|
|
137 9D 0 0.19124 0.34185 0.00000 -0.36942 0.00000
|
|
138 9D+1 0.00000 0.00000 0.08641 0.00000 0.08591
|
|
139 9D-1 -0.43442 -0.34839 0.00000 0.72545 0.00000
|
|
140 9D+2 0.42754 0.58078 0.00000 -0.92728 0.00000
|
|
141 9D-2 0.00000 0.00000 0.06080 0.00000 0.09081
|
|
142 10F 0 -0.04372 -0.02364 0.00000 0.08561 0.00000
|
|
143 10F+1 0.00000 0.00000 -0.02254 0.00000 -0.02659
|
|
144 10F-1 -0.00929 -0.06854 0.00000 0.02177 0.00000
|
|
145 10F+2 -0.07102 -0.05794 0.00000 0.12182 0.00000
|
|
146 10F-2 0.00000 0.00000 -0.07699 0.00000 -0.07470
|
|
147 10F+3 0.00000 0.00000 0.02534 0.00000 0.04213
|
|
148 10F-3 -0.02099 -0.05337 0.00000 0.10359 0.00000
|
|
149 4 H 1S -0.34346 -0.30080 -0.40811 0.23562 -0.34956
|
|
150 2S 1.05359 0.99607 0.48249 -0.27857 0.31102
|
|
151 3S -2.56244 -3.79852 6.70280 -3.86986 7.10620
|
|
152 4S -0.43266 -0.33880 0.74747 -0.43155 0.94270
|
|
153 5PX -0.01223 0.06529 -0.60082 0.37416 -0.56929
|
|
154 5PY -0.00706 0.03769 -0.37416 0.16878 -0.36483
|
|
155 5PZ -0.02459 -0.01543 0.24655 -0.14235 0.29644
|
|
156 6PX 0.21311 0.03140 1.37740 -0.85806 1.30278
|
|
157 6PY 0.12304 0.01813 0.85806 -0.38659 0.83109
|
|
158 6PZ -0.02678 -0.01407 -0.57962 0.33464 -0.65536
|
|
159 7PX -1.18654 -1.63469 2.20825 -1.24245 2.33258
|
|
160 7PY -0.68505 -0.94379 1.24245 -0.77360 1.30175
|
|
161 7PZ 0.56780 0.56919 -1.04415 0.60284 -1.09286
|
|
162 8D 0 -0.18482 -0.25255 0.05477 -0.03162 0.02665
|
|
163 8D+1 -0.29337 -0.22077 0.07574 -0.05261 0.12218
|
|
164 8D-1 -0.16938 -0.12746 0.05261 -0.01498 0.08054
|
|
165 8D+2 0.18992 0.20999 -0.06877 0.02992 -0.06886
|
|
166 8D-2 0.32895 0.36371 -0.10933 0.06877 -0.12175
|
|
167 9D 0 0.19124 0.34185 -0.31993 0.18471 -0.26893
|
|
168 9D+1 0.37622 0.30172 -0.52248 0.35154 -0.61671
|
|
169 9D-1 0.21721 0.17420 -0.35154 0.11655 -0.40566
|
|
170 9D+2 -0.21377 -0.29039 0.37520 -0.27742 0.36819
|
|
171 9D-2 -0.37026 -0.50297 0.71066 -0.37520 0.72853
|
|
172 10F 0 -0.04372 -0.02364 0.07414 -0.04280 0.07633
|
|
173 10F+1 0.00804 0.05935 -0.02196 -0.00033 -0.00294
|
|
174 10F-1 0.00464 0.03427 0.00033 0.02234 0.01366
|
|
175 10F+2 0.03551 0.02897 -0.01941 0.08819 -0.03140
|
|
176 10F-2 0.06151 0.05018 -0.11061 0.01941 -0.12908
|
|
177 10F+3 0.00000 0.00000 -0.01267 -0.02194 -0.02106
|
|
178 10F-3 -0.02099 -0.05337 0.08971 -0.05180 0.09325
|
|
179 5 H 1S -0.34346 -0.30080 0.40811 0.23562 0.34956
|
|
180 2S 1.05359 0.99607 -0.48249 -0.27857 -0.31102
|
|
181 3S -2.56244 -3.79852 -6.70280 -3.86986 -7.10620
|
|
182 4S -0.43266 -0.33880 -0.74747 -0.43155 -0.94270
|
|
183 5PX 0.01223 -0.06529 -0.60082 -0.37416 -0.56929
|
|
184 5PY -0.00706 0.03769 0.37416 0.16878 0.36483
|
|
185 5PZ -0.02459 -0.01543 -0.24655 -0.14235 -0.29644
|
|
186 6PX -0.21311 -0.03140 1.37740 0.85806 1.30278
|
|
187 6PY 0.12304 0.01813 -0.85806 -0.38659 -0.83109
|
|
188 6PZ -0.02678 -0.01407 0.57962 0.33464 0.65536
|
|
189 7PX 1.18654 1.63469 2.20825 1.24245 2.33258
|
|
190 7PY -0.68505 -0.94379 -1.24245 -0.77360 -1.30175
|
|
191 7PZ 0.56780 0.56919 1.04415 0.60284 1.09286
|
|
192 8D 0 -0.18482 -0.25255 -0.05477 -0.03162 -0.02665
|
|
193 8D+1 0.29337 0.22077 0.07574 0.05261 0.12218
|
|
194 8D-1 -0.16938 -0.12746 -0.05261 -0.01498 -0.08054
|
|
195 8D+2 0.18992 0.20999 0.06877 0.02992 0.06886
|
|
196 8D-2 -0.32895 -0.36371 -0.10933 -0.06877 -0.12175
|
|
197 9D 0 0.19124 0.34185 0.31993 0.18471 0.26893
|
|
198 9D+1 -0.37622 -0.30172 -0.52248 -0.35154 -0.61671
|
|
199 9D-1 0.21721 0.17420 0.35154 0.11655 0.40566
|
|
200 9D+2 -0.21377 -0.29039 -0.37520 -0.27742 -0.36819
|
|
201 9D-2 0.37026 0.50297 0.71066 0.37520 0.72853
|
|
202 10F 0 -0.04372 -0.02364 -0.07414 -0.04280 -0.07633
|
|
203 10F+1 -0.00804 -0.05935 -0.02196 0.00033 -0.00294
|
|
204 10F-1 0.00464 0.03427 -0.00033 0.02234 -0.01366
|
|
205 10F+2 0.03551 0.02897 0.01941 0.08819 0.03140
|
|
206 10F-2 -0.06151 -0.05018 -0.11061 -0.01941 -0.12908
|
|
207 10F+3 0.00000 0.00000 -0.01267 0.02194 -0.02106
|
|
208 10F-3 -0.02099 -0.05337 -0.08971 -0.05180 -0.09325
|
|
209 6 H 1S -0.34346 0.30080 0.00000 -0.47124 0.00000
|
|
210 2S 1.05359 -0.99607 0.00000 0.55713 0.00000
|
|
211 3S -2.56244 3.79852 0.00000 7.73973 0.00000
|
|
212 4S -0.43266 0.33880 0.00000 0.86311 0.00000
|
|
213 5PX 0.00000 0.00000 -0.04724 0.00000 0.06261
|
|
214 5PY -0.01412 -0.07539 0.00000 -0.81684 0.00000
|
|
215 5PZ 0.02459 -0.01543 0.00000 -0.28469 0.00000
|
|
216 6PX 0.00000 0.00000 0.10881 0.00000 -0.13671
|
|
217 6PY 0.24607 -0.03625 0.00000 1.87280 0.00000
|
|
218 6PZ 0.02678 -0.01407 0.00000 0.66929 0.00000
|
|
219 7PX 0.00000 0.00000 -0.05627 0.00000 0.07788
|
|
220 7PY -1.37010 1.88758 0.00000 2.92558 0.00000
|
|
221 7PZ -0.56780 0.56919 0.00000 1.20569 0.00000
|
|
222 8D 0 -0.18482 0.25255 0.00000 0.06324 0.00000
|
|
223 8D+1 0.00000 0.00000 -0.01539 0.00000 0.01732
|
|
224 8D-1 0.33875 -0.25493 0.00000 -0.10611 0.00000
|
|
225 8D+2 -0.37983 0.41998 0.00000 0.14904 0.00000
|
|
226 8D-2 0.00000 0.00000 0.00979 0.00000 0.00248
|
|
227 9D 0 0.19124 -0.34185 0.00000 -0.36942 0.00000
|
|
228 9D+1 0.00000 0.00000 0.08641 0.00000 -0.08591
|
|
229 9D-1 -0.43442 0.34839 0.00000 0.72545 0.00000
|
|
230 9D+2 0.42754 -0.58078 0.00000 -0.92728 0.00000
|
|
231 9D-2 0.00000 0.00000 0.06080 0.00000 -0.09081
|
|
232 10F 0 0.04372 -0.02364 0.00000 -0.08561 0.00000
|
|
233 10F+1 0.00000 0.00000 0.02254 0.00000 -0.02659
|
|
234 10F-1 0.00929 -0.06854 0.00000 -0.02177 0.00000
|
|
235 10F+2 0.07102 -0.05794 0.00000 -0.12182 0.00000
|
|
236 10F-2 0.00000 0.00000 0.07699 0.00000 -0.07470
|
|
237 10F+3 0.00000 0.00000 -0.02534 0.00000 0.04213
|
|
238 10F-3 0.02099 -0.05337 0.00000 -0.10359 0.00000
|
|
239 7 H 1S -0.34346 0.30080 0.40811 0.23562 -0.34956
|
|
240 2S 1.05359 -0.99607 -0.48249 -0.27857 0.31102
|
|
241 3S -2.56244 3.79852 -6.70280 -3.86986 7.10620
|
|
242 4S -0.43266 0.33880 -0.74747 -0.43155 0.94270
|
|
243 5PX -0.01223 -0.06529 0.60082 0.37416 -0.56929
|
|
244 5PY 0.00706 0.03769 -0.37416 -0.16878 0.36483
|
|
245 5PZ 0.02459 -0.01543 0.24655 0.14235 -0.29644
|
|
246 6PX 0.21311 -0.03140 -1.37740 -0.85806 1.30278
|
|
247 6PY -0.12304 0.01813 0.85806 0.38659 -0.83109
|
|
248 6PZ 0.02678 -0.01407 -0.57962 -0.33464 0.65536
|
|
249 7PX -1.18654 1.63469 -2.20825 -1.24245 2.33258
|
|
250 7PY 0.68505 -0.94379 1.24245 0.77360 -1.30175
|
|
251 7PZ -0.56780 0.56919 -1.04415 -0.60284 1.09286
|
|
252 8D 0 -0.18482 0.25255 -0.05477 -0.03162 0.02665
|
|
253 8D+1 0.29337 -0.22077 0.07574 0.05261 -0.12218
|
|
254 8D-1 -0.16938 0.12746 -0.05261 -0.01498 0.08054
|
|
255 8D+2 0.18992 -0.20999 0.06877 0.02992 -0.06886
|
|
256 8D-2 -0.32895 0.36371 -0.10933 -0.06877 0.12175
|
|
257 9D 0 0.19124 -0.34185 0.31993 0.18471 -0.26893
|
|
258 9D+1 -0.37622 0.30172 -0.52248 -0.35154 0.61671
|
|
259 9D-1 0.21721 -0.17420 0.35154 0.11655 -0.40566
|
|
260 9D+2 -0.21377 0.29039 -0.37520 -0.27742 0.36819
|
|
261 9D-2 0.37026 -0.50297 0.71066 0.37520 -0.72853
|
|
262 10F 0 0.04372 -0.02364 0.07414 0.04280 -0.07633
|
|
263 10F+1 0.00804 -0.05935 0.02196 -0.00033 -0.00294
|
|
264 10F-1 -0.00464 0.03427 0.00033 -0.02234 -0.01366
|
|
265 10F+2 -0.03551 0.02897 -0.01941 -0.08819 0.03140
|
|
266 10F-2 0.06151 -0.05018 0.11061 0.01941 -0.12908
|
|
267 10F+3 0.00000 0.00000 0.01267 -0.02194 -0.02106
|
|
268 10F-3 0.02099 -0.05337 0.08971 0.05180 -0.09325
|
|
269 8 H 1S -0.34346 0.30080 -0.40811 0.23562 0.34956
|
|
270 2S 1.05359 -0.99607 0.48249 -0.27857 -0.31102
|
|
271 3S -2.56244 3.79852 6.70280 -3.86986 -7.10620
|
|
272 4S -0.43266 0.33880 0.74747 -0.43155 -0.94270
|
|
273 5PX 0.01223 0.06529 0.60082 -0.37416 -0.56929
|
|
274 5PY 0.00706 0.03769 0.37416 -0.16878 -0.36483
|
|
275 5PZ 0.02459 -0.01543 -0.24655 0.14235 0.29644
|
|
276 6PX -0.21311 0.03140 -1.37740 0.85806 1.30278
|
|
277 6PY -0.12304 0.01813 -0.85806 0.38659 0.83109
|
|
278 6PZ 0.02678 -0.01407 0.57962 -0.33464 -0.65536
|
|
279 7PX 1.18654 -1.63469 -2.20825 1.24245 2.33258
|
|
280 7PY 0.68505 -0.94379 -1.24245 0.77360 1.30175
|
|
281 7PZ -0.56780 0.56919 1.04415 -0.60284 -1.09286
|
|
282 8D 0 -0.18482 0.25255 0.05477 -0.03162 -0.02665
|
|
283 8D+1 -0.29337 0.22077 0.07574 -0.05261 -0.12218
|
|
284 8D-1 -0.16938 0.12746 0.05261 -0.01498 -0.08054
|
|
285 8D+2 0.18992 -0.20999 -0.06877 0.02992 0.06886
|
|
286 8D-2 0.32895 -0.36371 -0.10933 0.06877 0.12175
|
|
287 9D 0 0.19124 -0.34185 -0.31993 0.18471 0.26893
|
|
288 9D+1 0.37622 -0.30172 -0.52248 0.35154 0.61671
|
|
289 9D-1 0.21721 -0.17420 -0.35154 0.11655 0.40566
|
|
290 9D+2 -0.21377 0.29039 0.37520 -0.27742 -0.36819
|
|
291 9D-2 -0.37026 0.50297 0.71066 -0.37520 -0.72853
|
|
292 10F 0 0.04372 -0.02364 -0.07414 0.04280 0.07633
|
|
293 10F+1 -0.00804 0.05935 0.02196 0.00033 -0.00294
|
|
294 10F-1 -0.00464 0.03427 -0.00033 -0.02234 0.01366
|
|
295 10F+2 -0.03551 0.02897 0.01941 -0.08819 -0.03140
|
|
296 10F-2 -0.06151 0.05018 0.11061 -0.01941 -0.12908
|
|
297 10F+3 0.00000 0.00000 0.01267 0.02194 -0.02106
|
|
298 10F-3 0.02099 -0.05337 -0.08971 0.05180 0.09325
|
|
296 297 298
|
|
(EU)--V (A1G)--V (A2U)--V
|
|
Eigenvalues -- 10.48452 13.12729 13.40348
|
|
1 1 Si 1S 0.00000 0.33921 0.34803
|
|
2 2S 0.00000 2.74890 2.79375
|
|
3 3S 0.00000 4.79718 4.92672
|
|
4 4S 0.00000 1.71155 2.52369
|
|
5 5S 0.00000 8.83619 7.58813
|
|
6 6S 0.00000 1.13310 -1.35737
|
|
7 7PX 0.00000 0.00000 0.00000
|
|
8 7PY 2.17125 0.00000 0.00000
|
|
9 7PZ 0.00000 -0.82638 -0.89679
|
|
10 8PX 0.00000 0.00000 0.00000
|
|
11 8PY 2.29349 0.00000 0.00000
|
|
12 8PZ 0.00000 -0.84112 -0.92121
|
|
13 9PX 0.00000 0.00000 0.00000
|
|
14 9PY -5.17461 0.00000 0.00000
|
|
15 9PZ 0.00000 2.17721 1.94787
|
|
16 10PX 0.00000 0.00000 0.00000
|
|
17 10PY -6.17650 0.00000 0.00000
|
|
18 10PZ 0.00000 2.32934 5.75497
|
|
19 11PX 0.00000 0.00000 0.00000
|
|
20 11PY -0.32806 0.00000 0.00000
|
|
21 11PZ 0.00000 0.06855 0.77058
|
|
22 12D 0 0.00000 -0.48620 -1.64255
|
|
23 12D+1 0.00000 0.00000 0.00000
|
|
24 12D-1 -1.00631 0.00000 0.00000
|
|
25 12D+2 1.53217 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 -1.54258 -2.64749
|
|
28 13D+1 0.00000 0.00000 0.00000
|
|
29 13D-1 -2.59491 0.00000 0.00000
|
|
30 13D+2 3.57897 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 -0.11319 0.10890
|
|
33 14D+1 0.00000 0.00000 0.00000
|
|
34 14D-1 -0.05760 0.00000 0.00000
|
|
35 14D+2 0.06387 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 -0.39180 -0.06646
|
|
38 15F+1 0.00000 0.00000 0.00000
|
|
39 15F-1 0.45717 0.00000 0.00000
|
|
40 15F+2 0.92335 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 -0.74521 -0.99661
|
|
44 16F 0 0.00000 -0.86633 -0.75895
|
|
45 16F+1 0.00000 0.00000 0.00000
|
|
46 16F-1 0.40046 0.00000 0.00000
|
|
47 16F+2 0.76879 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 -1.22465 -1.27327
|
|
51 17G 0 0.00000 -0.12858 -0.15738
|
|
52 17G+1 0.00000 0.00000 0.00000
|
|
53 17G-1 0.45175 0.00000 0.00000
|
|
54 17G+2 -0.11750 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 -0.57927 -0.60352
|
|
58 17G+4 -0.58296 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000
|
|
60 2 Si 1S 0.00000 0.33921 -0.34803
|
|
61 2S 0.00000 2.74890 -2.79375
|
|
62 3S 0.00000 4.79718 -4.92672
|
|
63 4S 0.00000 1.71155 -2.52369
|
|
64 5S 0.00000 8.83619 -7.58813
|
|
65 6S 0.00000 1.13310 1.35737
|
|
66 7PX 0.00000 0.00000 0.00000
|
|
67 7PY 2.17125 0.00000 0.00000
|
|
68 7PZ 0.00000 0.82638 -0.89679
|
|
69 8PX 0.00000 0.00000 0.00000
|
|
70 8PY 2.29349 0.00000 0.00000
|
|
71 8PZ 0.00000 0.84112 -0.92121
|
|
72 9PX 0.00000 0.00000 0.00000
|
|
73 9PY -5.17461 0.00000 0.00000
|
|
74 9PZ 0.00000 -2.17721 1.94787
|
|
75 10PX 0.00000 0.00000 0.00000
|
|
76 10PY -6.17650 0.00000 0.00000
|
|
77 10PZ 0.00000 -2.32934 5.75497
|
|
78 11PX 0.00000 0.00000 0.00000
|
|
79 11PY -0.32806 0.00000 0.00000
|
|
80 11PZ 0.00000 -0.06855 0.77058
|
|
81 12D 0 0.00000 -0.48620 1.64255
|
|
82 12D+1 0.00000 0.00000 0.00000
|
|
83 12D-1 1.00631 0.00000 0.00000
|
|
84 12D+2 -1.53217 0.00000 0.00000
|
|
85 12D-2 0.00000 0.00000 0.00000
|
|
86 13D 0 0.00000 -1.54258 2.64749
|
|
87 13D+1 0.00000 0.00000 0.00000
|
|
88 13D-1 2.59491 0.00000 0.00000
|
|
89 13D+2 -3.57897 0.00000 0.00000
|
|
90 13D-2 0.00000 0.00000 0.00000
|
|
91 14D 0 0.00000 -0.11319 -0.10890
|
|
92 14D+1 0.00000 0.00000 0.00000
|
|
93 14D-1 0.05760 0.00000 0.00000
|
|
94 14D+2 -0.06387 0.00000 0.00000
|
|
95 14D-2 0.00000 0.00000 0.00000
|
|
96 15F 0 0.00000 0.39180 -0.06646
|
|
97 15F+1 0.00000 0.00000 0.00000
|
|
98 15F-1 0.45717 0.00000 0.00000
|
|
99 15F+2 0.92335 0.00000 0.00000
|
|
100 15F-2 0.00000 0.00000 0.00000
|
|
101 15F+3 0.00000 0.00000 0.00000
|
|
102 15F-3 0.00000 0.74521 -0.99661
|
|
103 16F 0 0.00000 0.86633 -0.75895
|
|
104 16F+1 0.00000 0.00000 0.00000
|
|
105 16F-1 0.40046 0.00000 0.00000
|
|
106 16F+2 0.76879 0.00000 0.00000
|
|
107 16F-2 0.00000 0.00000 0.00000
|
|
108 16F+3 0.00000 0.00000 0.00000
|
|
109 16F-3 0.00000 1.22465 -1.27327
|
|
110 17G 0 0.00000 -0.12858 0.15738
|
|
111 17G+1 0.00000 0.00000 0.00000
|
|
112 17G-1 -0.45175 0.00000 0.00000
|
|
113 17G+2 0.11750 0.00000 0.00000
|
|
114 17G-2 0.00000 0.00000 0.00000
|
|
115 17G+3 0.00000 0.00000 0.00000
|
|
116 17G-3 0.00000 -0.57927 0.60352
|
|
117 17G+4 0.58296 0.00000 0.00000
|
|
118 17G-4 0.00000 0.00000 0.00000
|
|
119 3 H 1S -0.40364 0.22400 0.21830
|
|
120 2S 0.35914 -0.19431 -0.16217
|
|
121 3S 8.20554 -4.20175 -4.81477
|
|
122 4S 1.08854 -0.42592 -0.38491
|
|
123 5PX 0.00000 0.00000 0.00000
|
|
124 5PY 0.77992 -0.39502 -0.39840
|
|
125 5PZ 0.34230 -0.12524 -0.15321
|
|
126 6PX 0.00000 0.00000 0.00000
|
|
127 6PY -1.78261 1.01827 1.04921
|
|
128 6PZ -0.75674 0.32517 0.38407
|
|
129 7PX 0.00000 0.00000 0.00000
|
|
130 7PY -3.08415 1.86104 2.00168
|
|
131 7PZ -1.26193 0.64905 0.77029
|
|
132 8D 0 0.03077 -0.03724 -0.02501
|
|
133 8D+1 0.00000 0.00000 0.00000
|
|
134 8D-1 -0.16869 0.05457 0.06118
|
|
135 8D+2 0.16151 -0.08612 -0.07836
|
|
136 8D-2 0.00000 0.00000 0.00000
|
|
137 9D 0 -0.31054 0.30999 0.27487
|
|
138 9D+1 0.00000 0.00000 0.00000
|
|
139 9D-1 0.85091 -0.45232 -0.49755
|
|
140 9D+2 -0.94110 0.70645 0.70100
|
|
141 9D-2 0.00000 0.00000 0.00000
|
|
142 10F 0 0.08814 -0.08186 -0.08308
|
|
143 10F+1 0.00000 0.00000 0.00000
|
|
144 10F-1 -0.00495 -0.05778 -0.04035
|
|
145 10F+2 0.14720 -0.11906 -0.12123
|
|
146 10F-2 0.00000 0.00000 0.00000
|
|
147 10F+3 0.00000 0.00000 0.00000
|
|
148 10F-3 0.10768 -0.16592 -0.15618
|
|
149 4 H 1S 0.20182 0.22400 0.21830
|
|
150 2S -0.17957 -0.19431 -0.16217
|
|
151 3S -4.10277 -4.20175 -4.81477
|
|
152 4S -0.54427 -0.42592 -0.38491
|
|
153 5PX 0.36483 0.34210 0.34503
|
|
154 5PY 0.14803 0.19751 0.19920
|
|
155 5PZ -0.17115 -0.12524 -0.15321
|
|
156 6PX -0.83109 -0.88185 -0.90865
|
|
157 6PY -0.34312 -0.50913 -0.52461
|
|
158 6PZ 0.37837 0.32517 0.38407
|
|
159 7PX -1.30175 -1.61171 -1.73350
|
|
160 7PY -0.82945 -0.93052 -1.00084
|
|
161 7PZ 0.63096 0.64905 0.77029
|
|
162 8D 0 -0.01538 -0.03724 -0.02501
|
|
163 8D+1 -0.08054 -0.04726 -0.05298
|
|
164 8D-1 -0.02918 -0.02729 -0.03059
|
|
165 8D+2 0.04224 0.04306 0.03918
|
|
166 8D-2 0.06886 0.07459 0.06787
|
|
167 9D 0 0.15527 0.30999 0.27487
|
|
168 9D+1 0.40566 0.39172 0.43089
|
|
169 9D-1 0.14829 0.22616 0.24878
|
|
170 9D+2 -0.30338 -0.35322 -0.35050
|
|
171 9D-2 -0.36819 -0.61180 -0.60708
|
|
172 10F 0 -0.04407 -0.08186 -0.08308
|
|
173 10F+1 -0.01366 0.05004 0.03495
|
|
174 10F-1 0.01871 0.02889 0.02018
|
|
175 10F+2 0.09282 0.05953 0.06062
|
|
176 10F-2 0.03140 0.10311 0.10499
|
|
177 10F+3 -0.03648 0.00000 0.00000
|
|
178 10F-3 -0.05384 -0.16592 -0.15618
|
|
179 5 H 1S 0.20182 0.22400 0.21830
|
|
180 2S -0.17957 -0.19431 -0.16217
|
|
181 3S -4.10277 -4.20175 -4.81477
|
|
182 4S -0.54427 -0.42592 -0.38491
|
|
183 5PX -0.36483 -0.34210 -0.34503
|
|
184 5PY 0.14803 0.19751 0.19920
|
|
185 5PZ -0.17115 -0.12524 -0.15321
|
|
186 6PX 0.83109 0.88185 0.90865
|
|
187 6PY -0.34312 -0.50913 -0.52461
|
|
188 6PZ 0.37837 0.32517 0.38407
|
|
189 7PX 1.30175 1.61171 1.73350
|
|
190 7PY -0.82945 -0.93052 -1.00084
|
|
191 7PZ 0.63096 0.64905 0.77029
|
|
192 8D 0 -0.01538 -0.03724 -0.02501
|
|
193 8D+1 0.08054 0.04726 0.05298
|
|
194 8D-1 -0.02918 -0.02729 -0.03059
|
|
195 8D+2 0.04224 0.04306 0.03918
|
|
196 8D-2 -0.06886 -0.07459 -0.06787
|
|
197 9D 0 0.15527 0.30999 0.27487
|
|
198 9D+1 -0.40566 -0.39172 -0.43089
|
|
199 9D-1 0.14829 0.22616 0.24878
|
|
200 9D+2 -0.30338 -0.35322 -0.35050
|
|
201 9D-2 0.36819 0.61180 0.60708
|
|
202 10F 0 -0.04407 -0.08186 -0.08308
|
|
203 10F+1 0.01366 -0.05004 -0.03495
|
|
204 10F-1 0.01871 0.02889 0.02018
|
|
205 10F+2 0.09282 0.05953 0.06062
|
|
206 10F-2 -0.03140 -0.10311 -0.10499
|
|
207 10F+3 0.03648 0.00000 0.00000
|
|
208 10F-3 -0.05384 -0.16592 -0.15618
|
|
209 6 H 1S 0.40364 0.22400 -0.21830
|
|
210 2S -0.35914 -0.19431 0.16217
|
|
211 3S -8.20554 -4.20175 4.81477
|
|
212 4S -1.08854 -0.42592 0.38491
|
|
213 5PX 0.00000 0.00000 0.00000
|
|
214 5PY 0.77992 0.39502 -0.39840
|
|
215 5PZ 0.34230 0.12524 -0.15321
|
|
216 6PX 0.00000 0.00000 0.00000
|
|
217 6PY -1.78261 -1.01827 1.04921
|
|
218 6PZ -0.75674 -0.32517 0.38407
|
|
219 7PX 0.00000 0.00000 0.00000
|
|
220 7PY -3.08415 -1.86104 2.00168
|
|
221 7PZ -1.26193 -0.64905 0.77029
|
|
222 8D 0 -0.03077 -0.03724 0.02501
|
|
223 8D+1 0.00000 0.00000 0.00000
|
|
224 8D-1 0.16869 0.05457 -0.06118
|
|
225 8D+2 -0.16151 -0.08612 0.07836
|
|
226 8D-2 0.00000 0.00000 0.00000
|
|
227 9D 0 0.31054 0.30999 -0.27487
|
|
228 9D+1 0.00000 0.00000 0.00000
|
|
229 9D-1 -0.85091 -0.45232 0.49755
|
|
230 9D+2 0.94110 0.70645 -0.70100
|
|
231 9D-2 0.00000 0.00000 0.00000
|
|
232 10F 0 0.08814 0.08186 -0.08308
|
|
233 10F+1 0.00000 0.00000 0.00000
|
|
234 10F-1 -0.00495 0.05778 -0.04035
|
|
235 10F+2 0.14720 0.11906 -0.12123
|
|
236 10F-2 0.00000 0.00000 0.00000
|
|
237 10F+3 0.00000 0.00000 0.00000
|
|
238 10F-3 0.10768 0.16592 -0.15618
|
|
239 7 H 1S -0.20182 0.22400 -0.21830
|
|
240 2S 0.17957 -0.19431 0.16217
|
|
241 3S 4.10277 -4.20175 4.81477
|
|
242 4S 0.54427 -0.42592 0.38491
|
|
243 5PX -0.36483 0.34210 -0.34503
|
|
244 5PY 0.14803 -0.19751 0.19920
|
|
245 5PZ -0.17115 0.12524 -0.15321
|
|
246 6PX 0.83109 -0.88185 0.90865
|
|
247 6PY -0.34312 0.50913 -0.52461
|
|
248 6PZ 0.37837 -0.32517 0.38407
|
|
249 7PX 1.30175 -1.61171 1.73350
|
|
250 7PY -0.82945 0.93052 -1.00084
|
|
251 7PZ 0.63096 -0.64905 0.77029
|
|
252 8D 0 0.01538 -0.03724 0.02501
|
|
253 8D+1 -0.08054 0.04726 -0.05298
|
|
254 8D-1 0.02918 -0.02729 0.03059
|
|
255 8D+2 -0.04224 0.04306 -0.03918
|
|
256 8D-2 0.06886 -0.07459 0.06787
|
|
257 9D 0 -0.15527 0.30999 -0.27487
|
|
258 9D+1 0.40566 -0.39172 0.43089
|
|
259 9D-1 -0.14829 0.22616 -0.24878
|
|
260 9D+2 0.30338 -0.35322 0.35050
|
|
261 9D-2 -0.36819 0.61180 -0.60708
|
|
262 10F 0 -0.04407 0.08186 -0.08308
|
|
263 10F+1 0.01366 0.05004 -0.03495
|
|
264 10F-1 0.01871 -0.02889 0.02018
|
|
265 10F+2 0.09282 -0.05953 0.06062
|
|
266 10F-2 -0.03140 0.10311 -0.10499
|
|
267 10F+3 0.03648 0.00000 0.00000
|
|
268 10F-3 -0.05384 0.16592 -0.15618
|
|
269 8 H 1S -0.20182 0.22400 -0.21830
|
|
270 2S 0.17957 -0.19431 0.16217
|
|
271 3S 4.10277 -4.20175 4.81477
|
|
272 4S 0.54427 -0.42592 0.38491
|
|
273 5PX 0.36483 -0.34210 0.34503
|
|
274 5PY 0.14803 -0.19751 0.19920
|
|
275 5PZ -0.17115 0.12524 -0.15321
|
|
276 6PX -0.83109 0.88185 -0.90865
|
|
277 6PY -0.34312 0.50913 -0.52461
|
|
278 6PZ 0.37837 -0.32517 0.38407
|
|
279 7PX -1.30175 1.61171 -1.73350
|
|
280 7PY -0.82945 0.93052 -1.00084
|
|
281 7PZ 0.63096 -0.64905 0.77029
|
|
282 8D 0 0.01538 -0.03724 0.02501
|
|
283 8D+1 0.08054 -0.04726 0.05298
|
|
284 8D-1 0.02918 -0.02729 0.03059
|
|
285 8D+2 -0.04224 0.04306 -0.03918
|
|
286 8D-2 -0.06886 0.07459 -0.06787
|
|
287 9D 0 -0.15527 0.30999 -0.27487
|
|
288 9D+1 -0.40566 0.39172 -0.43089
|
|
289 9D-1 -0.14829 0.22616 -0.24878
|
|
290 9D+2 0.30338 -0.35322 0.35050
|
|
291 9D-2 0.36819 -0.61180 0.60708
|
|
292 10F 0 -0.04407 0.08186 -0.08308
|
|
293 10F+1 -0.01366 -0.05004 0.03495
|
|
294 10F-1 0.01871 -0.02889 0.02018
|
|
295 10F+2 0.09282 -0.05953 0.06062
|
|
296 10F-2 0.03140 -0.10311 0.10499
|
|
297 10F+3 -0.03648 0.00000 0.00000
|
|
298 10F-3 -0.05384 0.16592 -0.15618
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 1.07533
|
|
2 2S -0.15124 0.28865
|
|
3 3S 0.15265 -0.30723 0.35654
|
|
4 4S -0.00096 -0.00148 0.03149 0.03088
|
|
5 5S 0.03435 -0.07134 0.15667 0.08076 0.24334
|
|
6 6S 0.00518 -0.01138 0.03141 0.01860 0.05884
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00006 -0.00018 0.00051 -0.00412 0.01365
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ -0.00005 0.00014 -0.00012 -0.00040 0.00124
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00023 -0.00039 0.00036 0.00440 -0.01341
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ -0.00163 0.00302 -0.00831 0.00081 -0.03269
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ -0.00067 0.00141 -0.00378 -0.00096 -0.01071
|
|
22 12D 0 0.00036 -0.00062 0.00207 0.00064 0.00644
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.00006 0.00031 0.00001 -0.00077 0.00415
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00019 0.00035 -0.00088 -0.00117 0.00044
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.00107 0.00213 -0.00457 -0.00216 -0.00739
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 -0.00101 0.00209 -0.00409 -0.00191 -0.00561
|
|
44 16F 0 -0.00056 0.00131 -0.00297 -0.00156 -0.00479
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 -0.00060 0.00143 -0.00317 -0.00183 -0.00442
|
|
51 17G 0 0.00013 -0.00025 0.00059 0.00029 0.00105
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 -0.00029 0.00067 -0.00143 -0.00075 -0.00203
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 Si 1S 0.00040 -0.00084 0.00205 0.00091 0.00391
|
|
61 2S -0.00084 0.00178 -0.00433 -0.00173 -0.00885
|
|
62 3S 0.00205 -0.00433 0.01037 0.00355 0.02274
|
|
63 4S 0.00091 -0.00173 0.00355 0.00061 0.00790
|
|
64 5S 0.00391 -0.00885 0.02274 0.00790 0.05410
|
|
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290 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
291 9D-2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
292 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
293 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
294 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
295 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
296 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
297 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
298 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 287 288 289 290
|
|
286 8D-2 0.00000
|
|
287 9D 0 0.00000 0.00000
|
|
288 9D+1 0.00000 0.00000 0.00000
|
|
289 9D-1 0.00000 0.00000 0.00000 0.00000
|
|
290 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
291 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
292 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
293 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
294 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
295 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
296 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
297 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
298 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
291 292 293 294 295
|
|
291 9D-2 0.00000
|
|
292 10F 0 0.00000 0.00000
|
|
293 10F+1 0.00000 0.00000 0.00000
|
|
294 10F-1 0.00000 0.00000 0.00000 0.00000
|
|
295 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
296 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
297 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
298 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
296 297 298
|
|
296 10F-2 0.00000
|
|
297 10F+3 0.00000 0.00000
|
|
298 10F-3 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 1.07533
|
|
2 2S -0.15124 0.28865
|
|
3 3S 0.15265 -0.30723 0.35654
|
|
4 4S -0.00096 -0.00148 0.03149 0.03088
|
|
5 5S 0.03435 -0.07134 0.15667 0.08076 0.24334
|
|
6 6S 0.00518 -0.01138 0.03141 0.01860 0.05884
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00006 -0.00018 0.00051 -0.00412 0.01365
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ -0.00005 0.00014 -0.00012 -0.00040 0.00124
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00023 -0.00039 0.00036 0.00440 -0.01341
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ -0.00163 0.00302 -0.00831 0.00081 -0.03269
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ -0.00067 0.00141 -0.00378 -0.00096 -0.01071
|
|
22 12D 0 0.00036 -0.00062 0.00207 0.00064 0.00644
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.00006 0.00031 0.00001 -0.00077 0.00415
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00019 0.00035 -0.00088 -0.00117 0.00044
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.00107 0.00213 -0.00457 -0.00216 -0.00739
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 -0.00101 0.00209 -0.00409 -0.00191 -0.00561
|
|
44 16F 0 -0.00056 0.00131 -0.00297 -0.00156 -0.00479
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 -0.00060 0.00143 -0.00317 -0.00183 -0.00442
|
|
51 17G 0 0.00013 -0.00025 0.00059 0.00029 0.00105
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 -0.00029 0.00067 -0.00143 -0.00075 -0.00203
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 Si 1S 0.00040 -0.00084 0.00205 0.00091 0.00391
|
|
61 2S -0.00084 0.00178 -0.00433 -0.00173 -0.00885
|
|
62 3S 0.00205 -0.00433 0.01037 0.00355 0.02274
|
|
63 4S 0.00091 -0.00173 0.00355 0.00061 0.00790
|
|
64 5S 0.00391 -0.00885 0.02274 0.00790 0.05410
|
|
65 6S 0.00049 -0.00123 0.00176 -0.00171 0.00771
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 7PZ -0.00355 0.00769 -0.01879 -0.00674 -0.04309
|
|
69 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8PZ -0.00033 0.00073 -0.00176 -0.00061 -0.00407
|
|
72 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9PZ 0.00415 -0.00894 0.02170 0.00869 0.04696
|
|
75 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 10PZ 0.00385 -0.00897 0.02273 0.00791 0.05500
|
|
78 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 11PZ 0.00062 -0.00139 0.00298 0.00012 0.00868
|
|
81 12D 0 0.00029 -0.00082 0.00232 0.00068 0.00657
|
|
82 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 13D 0 0.00082 -0.00194 0.00502 0.00206 0.01145
|
|
87 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14D 0 0.00073 -0.00154 0.00371 0.00161 0.00758
|
|
92 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 15F 0 0.00021 -0.00048 0.00124 0.00046 0.00294
|
|
97 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 15F-3 0.00024 -0.00047 0.00098 0.00041 0.00165
|
|
103 16F 0 0.00014 -0.00032 0.00082 0.00037 0.00170
|
|
104 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 16F-3 -0.00008 0.00017 -0.00034 -0.00013 -0.00066
|
|
110 17G 0 0.00005 -0.00009 0.00021 0.00007 0.00047
|
|
111 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 17G-3 -0.00003 0.00007 -0.00015 -0.00007 -0.00027
|
|
117 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 3 H 1S 0.00154 -0.00329 0.00819 0.00527 0.01215
|
|
120 2S 0.00403 -0.00846 0.02095 0.01346 0.03089
|
|
121 3S 0.00424 -0.00888 0.02598 0.01937 0.03987
|
|
122 4S 0.00156 -0.00316 0.00753 0.00572 0.00776
|
|
123 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 5PY -0.00009 0.00021 -0.00048 -0.00028 -0.00069
|
|
125 5PZ -0.00004 0.00009 -0.00021 -0.00011 -0.00034
|
|
126 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 6PY -0.00029 0.00050 -0.00157 -0.00114 -0.00270
|
|
128 6PZ -0.00011 0.00021 -0.00062 -0.00038 -0.00126
|
|
129 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 7PY 0.00008 -0.00026 -0.00069 -0.00129 -0.00166
|
|
131 7PZ 0.00002 -0.00006 -0.00045 -0.00051 -0.00139
|
|
132 8D 0 0.00000 0.00000 -0.00001 -0.00002 -0.00004
|
|
133 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 8D-1 0.00000 -0.00001 0.00004 0.00004 0.00010
|
|
135 8D+2 0.00000 0.00000 -0.00005 -0.00005 -0.00012
|
|
136 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D 0 -0.00001 -0.00001 -0.00005 -0.00009 -0.00007
|
|
138 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 9D-1 0.00000 0.00004 0.00007 0.00011 0.00032
|
|
140 9D+2 0.00000 -0.00006 -0.00007 -0.00016 -0.00029
|
|
141 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F 0 -0.00001 0.00002 -0.00001 0.00001 0.00002
|
|
143 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F-1 -0.00001 0.00001 -0.00001 0.00001 0.00000
|
|
145 10F+2 -0.00002 0.00004 -0.00003 0.00001 0.00002
|
|
146 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 10F-3 -0.00002 0.00005 -0.00004 0.00001 0.00001
|
|
149 4 H 1S 0.00154 -0.00329 0.00819 0.00527 0.01215
|
|
150 2S 0.00403 -0.00846 0.02095 0.01346 0.03089
|
|
151 3S 0.00424 -0.00888 0.02598 0.01937 0.03987
|
|
152 4S 0.00156 -0.00316 0.00753 0.00572 0.00776
|
|
153 5PX 0.00008 -0.00018 0.00042 0.00025 0.00060
|
|
154 5PY 0.00004 -0.00011 0.00024 0.00014 0.00035
|
|
155 5PZ -0.00004 0.00009 -0.00021 -0.00011 -0.00034
|
|
156 6PX 0.00025 -0.00044 0.00136 0.00099 0.00234
|
|
157 6PY 0.00015 -0.00025 0.00079 0.00057 0.00135
|
|
158 6PZ -0.00011 0.00021 -0.00062 -0.00038 -0.00126
|
|
159 7PX -0.00007 0.00022 0.00060 0.00112 0.00144
|
|
160 7PY -0.00004 0.00013 0.00035 0.00065 0.00083
|
|
161 7PZ 0.00002 -0.00006 -0.00045 -0.00051 -0.00139
|
|
162 8D 0 0.00000 0.00000 -0.00001 -0.00002 -0.00004
|
|
163 8D+1 0.00000 0.00000 -0.00004 -0.00003 -0.00009
|
|
164 8D-1 0.00000 0.00000 -0.00002 -0.00002 -0.00005
|
|
165 8D+2 0.00000 0.00000 0.00002 0.00003 0.00006
|
|
166 8D-2 0.00000 0.00000 0.00004 0.00004 0.00010
|
|
167 9D 0 -0.00001 -0.00001 -0.00005 -0.00009 -0.00007
|
|
168 9D+1 0.00000 -0.00004 -0.00006 -0.00010 -0.00028
|
|
169 9D-1 0.00000 -0.00002 -0.00003 -0.00006 -0.00016
|
|
170 9D+2 0.00000 0.00003 0.00004 0.00008 0.00015
|
|
171 9D-2 0.00000 0.00005 0.00006 0.00014 0.00025
|
|
172 10F 0 -0.00001 0.00002 -0.00001 0.00001 0.00002
|
|
173 10F+1 0.00001 -0.00001 0.00001 -0.00001 0.00000
|
|
174 10F-1 0.00000 -0.00001 0.00000 -0.00001 0.00000
|
|
175 10F+2 0.00001 -0.00002 0.00002 0.00000 -0.00001
|
|
176 10F-2 0.00002 -0.00003 0.00003 -0.00001 -0.00002
|
|
177 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
178 10F-3 -0.00002 0.00005 -0.00004 0.00001 0.00001
|
|
179 5 H 1S 0.00154 -0.00329 0.00819 0.00527 0.01215
|
|
180 2S 0.00403 -0.00846 0.02095 0.01346 0.03089
|
|
181 3S 0.00424 -0.00888 0.02598 0.01937 0.03987
|
|
182 4S 0.00156 -0.00316 0.00753 0.00572 0.00776
|
|
183 5PX -0.00008 0.00018 -0.00042 -0.00025 -0.00060
|
|
184 5PY 0.00004 -0.00011 0.00024 0.00014 0.00035
|
|
185 5PZ -0.00004 0.00009 -0.00021 -0.00011 -0.00034
|
|
186 6PX -0.00025 0.00044 -0.00136 -0.00099 -0.00234
|
|
187 6PY 0.00015 -0.00025 0.00079 0.00057 0.00135
|
|
188 6PZ -0.00011 0.00021 -0.00062 -0.00038 -0.00126
|
|
189 7PX 0.00007 -0.00022 -0.00060 -0.00112 -0.00144
|
|
190 7PY -0.00004 0.00013 0.00035 0.00065 0.00083
|
|
191 7PZ 0.00002 -0.00006 -0.00045 -0.00051 -0.00139
|
|
192 8D 0 0.00000 0.00000 -0.00001 -0.00002 -0.00004
|
|
193 8D+1 0.00000 0.00000 0.00004 0.00003 0.00009
|
|
194 8D-1 0.00000 0.00000 -0.00002 -0.00002 -0.00005
|
|
195 8D+2 0.00000 0.00000 0.00002 0.00003 0.00006
|
|
196 8D-2 0.00000 0.00000 -0.00004 -0.00004 -0.00010
|
|
197 9D 0 -0.00001 -0.00001 -0.00005 -0.00009 -0.00007
|
|
198 9D+1 0.00000 0.00004 0.00006 0.00010 0.00028
|
|
199 9D-1 0.00000 -0.00002 -0.00003 -0.00006 -0.00016
|
|
200 9D+2 0.00000 0.00003 0.00004 0.00008 0.00015
|
|
201 9D-2 0.00000 -0.00005 -0.00006 -0.00014 -0.00025
|
|
202 10F 0 -0.00001 0.00002 -0.00001 0.00001 0.00002
|
|
203 10F+1 -0.00001 0.00001 -0.00001 0.00001 0.00000
|
|
204 10F-1 0.00000 -0.00001 0.00000 -0.00001 0.00000
|
|
205 10F+2 0.00001 -0.00002 0.00002 0.00000 -0.00001
|
|
206 10F-2 -0.00002 0.00003 -0.00003 0.00001 0.00002
|
|
207 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
208 10F-3 -0.00002 0.00005 -0.00004 0.00001 0.00001
|
|
209 6 H 1S -0.00024 0.00054 -0.00134 -0.00061 -0.00286
|
|
210 2S -0.00066 0.00143 -0.00352 -0.00157 -0.00750
|
|
211 3S -0.00177 0.00381 -0.00939 -0.00420 -0.01969
|
|
212 4S -0.00091 0.00200 -0.00492 -0.00178 -0.01145
|
|
213 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
214 5PY -0.00001 0.00002 -0.00005 -0.00002 -0.00010
|
|
215 5PZ 0.00001 -0.00002 0.00004 0.00001 0.00008
|
|
216 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
217 6PY -0.00005 0.00011 -0.00027 -0.00014 -0.00053
|
|
218 6PZ 0.00002 -0.00007 0.00019 0.00007 0.00049
|
|
219 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
220 7PY -0.00027 0.00059 -0.00155 -0.00074 -0.00332
|
|
221 7PZ 0.00000 0.00002 -0.00015 -0.00018 -0.00026
|
|
222 8D 0 0.00000 0.00000 0.00001 0.00000 0.00002
|
|
223 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 8D+2 0.00000 -0.00001 0.00001 0.00000 0.00001
|
|
226 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 9D 0 0.00003 -0.00006 0.00014 0.00006 0.00029
|
|
228 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 9D-1 0.00002 -0.00003 0.00005 0.00001 0.00009
|
|
230 9D+2 0.00001 -0.00003 0.00010 0.00006 0.00023
|
|
231 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 10F-1 0.00000 -0.00001 0.00002 0.00001 0.00005
|
|
235 10F+2 0.00000 0.00001 -0.00001 0.00000 -0.00002
|
|
236 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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297 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
298 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
266 267 268 269 270
|
|
266 10F-2 0.00000
|
|
267 10F+3 0.00000 0.00000
|
|
268 10F-3 0.00000 0.00000 0.00000
|
|
269 8 H 1S 0.00000 0.00001 -0.00001 0.00484
|
|
270 2S -0.00001 0.00004 -0.00001 0.01265 0.03304
|
|
271 3S -0.00002 0.00006 -0.00002 0.02198 0.05746
|
|
272 4S -0.00001 0.00003 -0.00001 0.01037 0.02715
|
|
273 5PX 0.00000 0.00000 0.00000 -0.00017 -0.00046
|
|
274 5PY 0.00000 0.00000 0.00000 -0.00010 -0.00026
|
|
275 5PZ 0.00000 0.00000 0.00000 0.00008 0.00020
|
|
276 6PX 0.00000 0.00000 0.00000 -0.00067 -0.00175
|
|
277 6PY 0.00000 0.00000 0.00000 -0.00039 -0.00101
|
|
278 6PZ 0.00000 0.00000 0.00000 0.00030 0.00077
|
|
279 7PX 0.00000 0.00000 0.00000 -0.00143 -0.00373
|
|
280 7PY 0.00000 0.00000 0.00000 -0.00082 -0.00215
|
|
281 7PZ 0.00000 0.00000 0.00000 0.00063 0.00165
|
|
282 8D 0 0.00000 0.00000 0.00000 -0.00002 -0.00005
|
|
283 8D+1 0.00000 0.00000 0.00000 -0.00003 -0.00008
|
|
284 8D-1 0.00000 0.00000 0.00000 -0.00002 -0.00005
|
|
285 8D+2 0.00000 0.00000 0.00000 0.00002 0.00006
|
|
286 8D-2 0.00000 0.00000 0.00000 0.00004 0.00011
|
|
287 9D 0 0.00000 0.00000 0.00000 -0.00003 -0.00009
|
|
288 9D+1 0.00000 0.00000 0.00000 -0.00005 -0.00013
|
|
289 9D-1 0.00000 0.00000 0.00000 -0.00003 -0.00007
|
|
290 9D+2 0.00000 0.00000 0.00000 0.00004 0.00009
|
|
291 9D-2 0.00000 0.00000 0.00000 0.00006 0.00016
|
|
292 10F 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
293 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
294 10F-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
295 10F+2 0.00000 0.00000 0.00000 -0.00001 -0.00002
|
|
296 10F-2 0.00000 0.00000 0.00000 -0.00001 -0.00003
|
|
297 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
298 10F-3 0.00000 0.00000 0.00000 0.00001 0.00002
|
|
271 272 273 274 275
|
|
271 3S 0.10091
|
|
272 4S 0.04838 0.02389
|
|
273 5PX -0.00078 -0.00036 0.00001
|
|
274 5PY -0.00045 -0.00021 0.00000 0.00000
|
|
275 5PZ 0.00033 0.00015 0.00000 0.00000 0.00000
|
|
276 6PX -0.00300 -0.00138 0.00003 0.00001 -0.00001
|
|
277 6PY -0.00173 -0.00080 0.00001 0.00001 -0.00001
|
|
278 6PZ 0.00130 0.00056 -0.00001 -0.00001 0.00001
|
|
279 7PX -0.00666 -0.00327 0.00005 0.00003 -0.00002
|
|
280 7PY -0.00384 -0.00189 0.00003 0.00002 -0.00001
|
|
281 7PZ 0.00287 0.00132 -0.00002 -0.00001 0.00001
|
|
282 8D 0 -0.00009 -0.00004 0.00000 0.00000 0.00000
|
|
283 8D+1 -0.00014 -0.00006 0.00000 0.00000 0.00000
|
|
284 8D-1 -0.00008 -0.00004 0.00000 0.00000 0.00000
|
|
285 8D+2 0.00011 0.00005 0.00000 0.00000 0.00000
|
|
286 8D-2 0.00019 0.00009 0.00000 0.00000 0.00000
|
|
287 9D 0 -0.00016 -0.00008 0.00000 0.00000 0.00000
|
|
288 9D+1 -0.00021 -0.00008 0.00000 0.00000 0.00000
|
|
289 9D-1 -0.00012 -0.00005 0.00000 0.00000 0.00000
|
|
290 9D+2 0.00016 0.00007 0.00000 0.00000 0.00000
|
|
291 9D-2 0.00027 0.00013 0.00000 0.00000 0.00000
|
|
292 10F 0 0.00002 0.00001 0.00000 0.00000 0.00000
|
|
293 10F+1 -0.00002 -0.00001 0.00000 0.00000 0.00000
|
|
294 10F-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
295 10F+2 -0.00003 -0.00002 0.00000 0.00000 0.00000
|
|
296 10F-2 -0.00005 -0.00003 0.00000 0.00000 0.00000
|
|
297 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
298 10F-3 0.00004 0.00002 0.00000 0.00000 0.00000
|
|
276 277 278 279 280
|
|
276 6PX 0.00010
|
|
277 6PY 0.00005 0.00004
|
|
278 6PZ -0.00004 -0.00002 0.00003
|
|
279 7PX 0.00020 0.00011 -0.00007 0.00047
|
|
280 7PY 0.00011 0.00007 -0.00004 0.00027 0.00016
|
|
281 7PZ -0.00008 -0.00005 0.00005 -0.00017 -0.00010
|
|
282 8D 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
283 8D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
284 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
285 8D+2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
286 8D-2 -0.00001 0.00000 0.00000 -0.00001 -0.00001
|
|
287 9D 0 0.00001 0.00000 0.00000 0.00002 0.00001
|
|
288 9D+1 0.00001 0.00000 0.00000 0.00001 0.00001
|
|
289 9D-1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
290 9D+2 -0.00001 0.00000 0.00000 -0.00001 0.00000
|
|
291 9D-2 -0.00001 -0.00001 0.00000 -0.00002 -0.00001
|
|
292 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
293 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
294 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
295 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
296 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
297 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
298 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
281 282 283 284 285
|
|
281 7PZ 0.00010
|
|
282 8D 0 0.00000 0.00000
|
|
283 8D+1 0.00000 0.00000 0.00000
|
|
284 8D-1 0.00000 0.00000 0.00000 0.00000
|
|
285 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 8D-2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
287 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
288 9D+1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
289 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
290 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
291 9D-2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
292 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
293 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
294 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
295 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
296 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
297 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
298 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 287 288 289 290
|
|
286 8D-2 0.00000
|
|
287 9D 0 0.00000 0.00000
|
|
288 9D+1 0.00000 0.00000 0.00000
|
|
289 9D-1 0.00000 0.00000 0.00000 0.00000
|
|
290 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
291 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
292 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
293 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
294 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
295 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
296 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
297 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
298 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
291 292 293 294 295
|
|
291 9D-2 0.00000
|
|
292 10F 0 0.00000 0.00000
|
|
293 10F+1 0.00000 0.00000 0.00000
|
|
294 10F-1 0.00000 0.00000 0.00000 0.00000
|
|
295 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
296 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
297 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
298 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
296 297 298
|
|
296 10F-2 0.00000
|
|
297 10F+3 0.00000 0.00000
|
|
298 10F-3 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 2.15065
|
|
2 2S -0.07092 0.57730
|
|
3 3S -0.08467 0.56033 0.71308
|
|
4 4S -0.00018 -0.00142 -0.04476 0.06176
|
|
5 5S 0.00383 -0.04255 -0.15056 0.14567 0.48668
|
|
6 6S 0.00030 -0.00369 -0.01726 0.02371 0.10232
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
61 2S 0.00000 0.00000 0.00000 0.00000 -0.00022
|
|
62 3S 0.00000 0.00000 0.00000 -0.00002 -0.00110
|
|
63 4S 0.00000 0.00000 -0.00002 0.00003 0.00145
|
|
64 5S 0.00002 -0.00022 -0.00110 0.00145 0.02014
|
|
65 6S 0.00001 -0.00010 -0.00026 -0.00068 0.00499
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 7PZ 0.00000 0.00000 0.00000 -0.00002 -0.00072
|
|
69 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8PZ 0.00000 0.00000 0.00000 -0.00001 -0.00028
|
|
72 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9PZ 0.00000 -0.00004 -0.00031 0.00109 0.01306
|
|
75 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 10PZ 0.00007 -0.00092 -0.00420 0.00403 0.04080
|
|
78 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 11PZ 0.00002 -0.00027 -0.00098 0.00010 0.00959
|
|
81 12D 0 0.00001 -0.00020 -0.00094 0.00057 0.00601
|
|
82 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 13D 0 0.00001 -0.00008 -0.00045 0.00065 0.00448
|
|
87 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14D 0 0.00000 0.00000 -0.00001 0.00008 0.00076
|
|
92 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 15F 0 0.00001 -0.00009 -0.00041 0.00028 0.00141
|
|
97 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 16F 0 0.00000 0.00000 -0.00002 0.00005 0.00020
|
|
104 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 17G 0 0.00000 0.00000 -0.00001 0.00001 0.00005
|
|
111 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 3 H 1S 0.00000 0.00000 -0.00001 0.00039 0.00200
|
|
120 2S 0.00000 -0.00009 -0.00073 0.00340 0.01360
|
|
121 3S 0.00009 -0.00107 -0.00566 0.01161 0.03443
|
|
122 4S 0.00005 -0.00061 -0.00250 0.00464 0.00906
|
|
123 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 5PY 0.00000 0.00000 0.00000 0.00003 0.00008
|
|
125 5PZ 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
126 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 6PY 0.00000 -0.00002 -0.00014 0.00040 0.00093
|
|
128 6PZ 0.00000 0.00000 -0.00002 0.00005 0.00016
|
|
129 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 7PY 0.00000 0.00007 -0.00031 0.00113 0.00141
|
|
131 7PZ 0.00000 0.00001 -0.00008 0.00017 0.00044
|
|
132 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D 0 0.00000 0.00000 0.00000 0.00001 0.00001
|
|
138 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 9D-1 0.00000 0.00000 -0.00001 0.00003 0.00005
|
|
140 9D+2 0.00000 0.00001 -0.00002 0.00005 0.00006
|
|
141 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 4 H 1S 0.00000 0.00000 -0.00001 0.00039 0.00200
|
|
150 2S 0.00000 -0.00009 -0.00073 0.00340 0.01360
|
|
151 3S 0.00009 -0.00107 -0.00566 0.01161 0.03443
|
|
152 4S 0.00005 -0.00061 -0.00250 0.00464 0.00906
|
|
153 5PX 0.00000 0.00000 0.00000 0.00002 0.00006
|
|
154 5PY 0.00000 0.00000 0.00000 0.00001 0.00002
|
|
155 5PZ 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
156 6PX 0.00000 -0.00001 -0.00011 0.00030 0.00070
|
|
157 6PY 0.00000 0.00000 -0.00004 0.00010 0.00023
|
|
158 6PZ 0.00000 0.00000 -0.00002 0.00005 0.00016
|
|
159 7PX 0.00000 0.00005 -0.00023 0.00085 0.00106
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289 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
290 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
291 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
292 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
293 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
294 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
295 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
296 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
297 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
298 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 287 288 289 290
|
|
286 8D-2 0.00000
|
|
287 9D 0 0.00000 0.00000
|
|
288 9D+1 0.00000 0.00000 0.00000
|
|
289 9D-1 0.00000 0.00000 0.00000 0.00000
|
|
290 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
291 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
292 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
293 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
294 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
295 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
296 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
297 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
298 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
291 292 293 294 295
|
|
291 9D-2 0.00000
|
|
292 10F 0 0.00000 0.00000
|
|
293 10F+1 0.00000 0.00000 0.00000
|
|
294 10F-1 0.00000 0.00000 0.00000 0.00000
|
|
295 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
296 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
297 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
298 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
296 297 298
|
|
296 10F-2 0.00000
|
|
297 10F+3 0.00000 0.00000
|
|
298 10F-3 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Si 1S 1.99956 0.99978 0.99978 0.00000
|
|
2 2S 1.01214 0.50607 0.50607 0.00000
|
|
3 3S 0.93948 0.46974 0.46974 0.00000
|
|
4 4S 0.25749 0.12875 0.12875 0.00000
|
|
5 5S 0.82192 0.41096 0.41096 0.00000
|
|
6 6S 0.18418 0.09209 0.09209 0.00000
|
|
7 7PX 2.13070 1.06535 1.06535 0.00000
|
|
8 7PY 2.13070 1.06535 1.06535 0.00000
|
|
9 7PZ 2.13071 1.06535 1.06535 0.00000
|
|
10 8PX -0.13616 -0.06808 -0.06808 0.00000
|
|
11 8PY -0.13616 -0.06808 -0.06808 0.00000
|
|
12 8PZ -0.13637 -0.06819 -0.06819 0.00000
|
|
13 9PX 0.26023 0.13012 0.13012 0.00000
|
|
14 9PY 0.26023 0.13012 0.13012 0.00000
|
|
15 9PZ 0.26266 0.13133 0.13133 0.00000
|
|
16 10PX 0.38806 0.19403 0.19403 0.00000
|
|
17 10PY 0.38806 0.19403 0.19403 0.00000
|
|
18 10PZ 0.44208 0.22104 0.22104 0.00000
|
|
19 11PX 0.05375 0.02688 0.02688 0.00000
|
|
20 11PY 0.05375 0.02688 0.02688 0.00000
|
|
21 11PZ 0.05534 0.02767 0.02767 0.00000
|
|
22 12D 0 0.01667 0.00833 0.00833 0.00000
|
|
23 12D+1 0.00650 0.00325 0.00325 0.00000
|
|
24 12D-1 0.00650 0.00325 0.00325 0.00000
|
|
25 12D+2 0.01648 0.00824 0.00824 0.00000
|
|
26 12D-2 0.01648 0.00824 0.00824 0.00000
|
|
27 13D 0 0.03116 0.01558 0.01558 0.00000
|
|
28 13D+1 0.01369 0.00684 0.00684 0.00000
|
|
29 13D-1 0.01369 0.00684 0.00684 0.00000
|
|
30 13D+2 0.02639 0.01319 0.01319 0.00000
|
|
31 13D-2 0.02639 0.01319 0.01319 0.00000
|
|
32 14D 0 0.00920 0.00460 0.00460 0.00000
|
|
33 14D+1 0.00559 0.00279 0.00279 0.00000
|
|
34 14D-1 0.00559 0.00279 0.00279 0.00000
|
|
35 14D+2 0.01030 0.00515 0.00515 0.00000
|
|
36 14D-2 0.01030 0.00515 0.00515 0.00000
|
|
37 15F 0 0.00391 0.00195 0.00195 0.00000
|
|
38 15F+1 0.00030 0.00015 0.00015 0.00000
|
|
39 15F-1 0.00030 0.00015 0.00015 0.00000
|
|
40 15F+2 0.00021 0.00010 0.00010 0.00000
|
|
41 15F-2 0.00021 0.00010 0.00010 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00342 0.00171 0.00171 0.00000
|
|
44 16F 0 0.00187 0.00093 0.00093 0.00000
|
|
45 16F+1 0.00036 0.00018 0.00018 0.00000
|
|
46 16F-1 0.00036 0.00018 0.00018 0.00000
|
|
47 16F+2 0.00175 0.00088 0.00088 0.00000
|
|
48 16F-2 0.00175 0.00088 0.00088 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00304 0.00152 0.00152 0.00000
|
|
51 17G 0 0.00022 0.00011 0.00011 0.00000
|
|
52 17G+1 0.00041 0.00021 0.00021 0.00000
|
|
53 17G-1 0.00041 0.00021 0.00021 0.00000
|
|
54 17G+2 0.00001 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00001 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00080 0.00040 0.00040 0.00000
|
|
58 17G+4 0.00031 0.00015 0.00015 0.00000
|
|
59 17G-4 0.00031 0.00015 0.00015 0.00000
|
|
60 2 Si 1S 1.99956 0.99978 0.99978 0.00000
|
|
61 2S 1.01214 0.50607 0.50607 0.00000
|
|
62 3S 0.93948 0.46974 0.46974 0.00000
|
|
63 4S 0.25749 0.12875 0.12875 0.00000
|
|
64 5S 0.82192 0.41096 0.41096 0.00000
|
|
65 6S 0.18418 0.09209 0.09209 0.00000
|
|
66 7PX 2.13070 1.06535 1.06535 0.00000
|
|
67 7PY 2.13070 1.06535 1.06535 0.00000
|
|
68 7PZ 2.13071 1.06535 1.06535 0.00000
|
|
69 8PX -0.13616 -0.06808 -0.06808 0.00000
|
|
70 8PY -0.13616 -0.06808 -0.06808 0.00000
|
|
71 8PZ -0.13637 -0.06819 -0.06819 0.00000
|
|
72 9PX 0.26023 0.13012 0.13012 0.00000
|
|
73 9PY 0.26023 0.13012 0.13012 0.00000
|
|
74 9PZ 0.26266 0.13133 0.13133 0.00000
|
|
75 10PX 0.38806 0.19403 0.19403 0.00000
|
|
76 10PY 0.38806 0.19403 0.19403 0.00000
|
|
77 10PZ 0.44208 0.22104 0.22104 0.00000
|
|
78 11PX 0.05375 0.02688 0.02688 0.00000
|
|
79 11PY 0.05375 0.02688 0.02688 0.00000
|
|
80 11PZ 0.05534 0.02767 0.02767 0.00000
|
|
81 12D 0 0.01667 0.00833 0.00833 0.00000
|
|
82 12D+1 0.00650 0.00325 0.00325 0.00000
|
|
83 12D-1 0.00650 0.00325 0.00325 0.00000
|
|
84 12D+2 0.01648 0.00824 0.00824 0.00000
|
|
85 12D-2 0.01648 0.00824 0.00824 0.00000
|
|
86 13D 0 0.03116 0.01558 0.01558 0.00000
|
|
87 13D+1 0.01369 0.00684 0.00684 0.00000
|
|
88 13D-1 0.01369 0.00684 0.00684 0.00000
|
|
89 13D+2 0.02639 0.01319 0.01319 0.00000
|
|
90 13D-2 0.02639 0.01319 0.01319 0.00000
|
|
91 14D 0 0.00920 0.00460 0.00460 0.00000
|
|
92 14D+1 0.00559 0.00279 0.00279 0.00000
|
|
93 14D-1 0.00559 0.00279 0.00279 0.00000
|
|
94 14D+2 0.01030 0.00515 0.00515 0.00000
|
|
95 14D-2 0.01030 0.00515 0.00515 0.00000
|
|
96 15F 0 0.00391 0.00195 0.00195 0.00000
|
|
97 15F+1 0.00030 0.00015 0.00015 0.00000
|
|
98 15F-1 0.00030 0.00015 0.00015 0.00000
|
|
99 15F+2 0.00021 0.00010 0.00010 0.00000
|
|
100 15F-2 0.00021 0.00010 0.00010 0.00000
|
|
101 15F+3 0.00000 0.00000 0.00000 0.00000
|
|
102 15F-3 0.00342 0.00171 0.00171 0.00000
|
|
103 16F 0 0.00187 0.00093 0.00093 0.00000
|
|
104 16F+1 0.00036 0.00018 0.00018 0.00000
|
|
105 16F-1 0.00036 0.00018 0.00018 0.00000
|
|
106 16F+2 0.00175 0.00088 0.00088 0.00000
|
|
107 16F-2 0.00175 0.00088 0.00088 0.00000
|
|
108 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
109 16F-3 0.00304 0.00152 0.00152 0.00000
|
|
110 17G 0 0.00022 0.00011 0.00011 0.00000
|
|
111 17G+1 0.00041 0.00021 0.00021 0.00000
|
|
112 17G-1 0.00041 0.00021 0.00021 0.00000
|
|
113 17G+2 0.00001 0.00000 0.00000 0.00000
|
|
114 17G-2 0.00001 0.00000 0.00000 0.00000
|
|
115 17G+3 0.00000 0.00000 0.00000 0.00000
|
|
116 17G-3 0.00080 0.00040 0.00040 0.00000
|
|
117 17G+4 0.00031 0.00015 0.00015 0.00000
|
|
118 17G-4 0.00031 0.00015 0.00015 0.00000
|
|
119 3 H 1S 0.06183 0.03092 0.03092 0.00000
|
|
120 2S 0.28366 0.14183 0.14183 0.00000
|
|
121 3S 0.57501 0.28751 0.28751 0.00000
|
|
122 4S 0.19502 0.09751 0.09751 0.00000
|
|
123 5PX 0.00002 0.00001 0.00001 0.00000
|
|
124 5PY 0.00046 0.00023 0.00023 0.00000
|
|
125 5PZ 0.00010 0.00005 0.00005 0.00000
|
|
126 6PX 0.00032 0.00016 0.00016 0.00000
|
|
127 6PY 0.00400 0.00200 0.00200 0.00000
|
|
128 6PZ 0.00101 0.00050 0.00050 0.00000
|
|
129 7PX 0.00125 0.00063 0.00063 0.00000
|
|
130 7PY 0.00803 0.00402 0.00402 0.00000
|
|
131 7PZ 0.00268 0.00134 0.00134 0.00000
|
|
132 8D 0 0.00001 0.00000 0.00000 0.00000
|
|
133 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
134 8D-1 0.00002 0.00001 0.00001 0.00000
|
|
135 8D+2 0.00003 0.00002 0.00002 0.00000
|
|
136 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
137 9D 0 0.00020 0.00010 0.00010 0.00000
|
|
138 9D+1 0.00000 0.00000 0.00000 0.00000
|
|
139 9D-1 0.00018 0.00009 0.00009 0.00000
|
|
140 9D+2 0.00021 0.00010 0.00010 0.00000
|
|
141 9D-2 0.00019 0.00009 0.00009 0.00000
|
|
142 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
143 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
144 10F-1 0.00001 0.00000 0.00000 0.00000
|
|
145 10F+2 0.00000 0.00000 0.00000 0.00000
|
|
146 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
147 10F+3 0.00001 0.00000 0.00000 0.00000
|
|
148 10F-3 0.00001 0.00000 0.00000 0.00000
|
|
149 4 H 1S 0.06183 0.03092 0.03092 0.00000
|
|
150 2S 0.28366 0.14183 0.14183 0.00000
|
|
151 3S 0.57501 0.28751 0.28751 0.00000
|
|
152 4S 0.19502 0.09751 0.09751 0.00000
|
|
153 5PX 0.00035 0.00018 0.00018 0.00000
|
|
154 5PY 0.00013 0.00007 0.00007 0.00000
|
|
155 5PZ 0.00010 0.00005 0.00005 0.00000
|
|
156 6PX 0.00308 0.00154 0.00154 0.00000
|
|
157 6PY 0.00124 0.00062 0.00062 0.00000
|
|
158 6PZ 0.00101 0.00050 0.00050 0.00000
|
|
159 7PX 0.00634 0.00317 0.00317 0.00000
|
|
160 7PY 0.00295 0.00147 0.00147 0.00000
|
|
161 7PZ 0.00268 0.00134 0.00134 0.00000
|
|
162 8D 0 0.00001 0.00000 0.00000 0.00000
|
|
163 8D+1 0.00002 0.00001 0.00001 0.00000
|
|
164 8D-1 0.00001 0.00000 0.00000 0.00000
|
|
165 8D+2 0.00001 0.00001 0.00001 0.00000
|
|
166 8D-2 0.00003 0.00001 0.00001 0.00000
|
|
167 9D 0 0.00020 0.00010 0.00010 0.00000
|
|
168 9D+1 0.00014 0.00007 0.00007 0.00000
|
|
169 9D-1 0.00005 0.00002 0.00002 0.00000
|
|
170 9D+2 0.00019 0.00010 0.00010 0.00000
|
|
171 9D-2 0.00020 0.00010 0.00010 0.00000
|
|
172 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
173 10F+1 0.00001 0.00000 0.00000 0.00000
|
|
174 10F-1 0.00000 0.00000 0.00000 0.00000
|
|
175 10F+2 0.00000 0.00000 0.00000 0.00000
|
|
176 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
177 10F+3 0.00001 0.00000 0.00000 0.00000
|
|
178 10F-3 0.00001 0.00000 0.00000 0.00000
|
|
179 5 H 1S 0.06183 0.03092 0.03092 0.00000
|
|
180 2S 0.28366 0.14183 0.14183 0.00000
|
|
181 3S 0.57501 0.28751 0.28751 0.00000
|
|
182 4S 0.19502 0.09751 0.09751 0.00000
|
|
183 5PX 0.00035 0.00018 0.00018 0.00000
|
|
184 5PY 0.00013 0.00007 0.00007 0.00000
|
|
185 5PZ 0.00010 0.00005 0.00005 0.00000
|
|
186 6PX 0.00308 0.00154 0.00154 0.00000
|
|
187 6PY 0.00124 0.00062 0.00062 0.00000
|
|
188 6PZ 0.00101 0.00050 0.00050 0.00000
|
|
189 7PX 0.00634 0.00317 0.00317 0.00000
|
|
190 7PY 0.00295 0.00147 0.00147 0.00000
|
|
191 7PZ 0.00268 0.00134 0.00134 0.00000
|
|
192 8D 0 0.00001 0.00000 0.00000 0.00000
|
|
193 8D+1 0.00002 0.00001 0.00001 0.00000
|
|
194 8D-1 0.00001 0.00000 0.00000 0.00000
|
|
195 8D+2 0.00001 0.00001 0.00001 0.00000
|
|
196 8D-2 0.00003 0.00001 0.00001 0.00000
|
|
197 9D 0 0.00020 0.00010 0.00010 0.00000
|
|
198 9D+1 0.00014 0.00007 0.00007 0.00000
|
|
199 9D-1 0.00005 0.00002 0.00002 0.00000
|
|
200 9D+2 0.00019 0.00010 0.00010 0.00000
|
|
201 9D-2 0.00020 0.00010 0.00010 0.00000
|
|
202 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
203 10F+1 0.00001 0.00000 0.00000 0.00000
|
|
204 10F-1 0.00000 0.00000 0.00000 0.00000
|
|
205 10F+2 0.00000 0.00000 0.00000 0.00000
|
|
206 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
207 10F+3 0.00001 0.00000 0.00000 0.00000
|
|
208 10F-3 0.00001 0.00000 0.00000 0.00000
|
|
209 6 H 1S 0.06183 0.03092 0.03092 0.00000
|
|
210 2S 0.28366 0.14183 0.14183 0.00000
|
|
211 3S 0.57501 0.28751 0.28751 0.00000
|
|
212 4S 0.19502 0.09751 0.09751 0.00000
|
|
213 5PX 0.00002 0.00001 0.00001 0.00000
|
|
214 5PY 0.00046 0.00023 0.00023 0.00000
|
|
215 5PZ 0.00010 0.00005 0.00005 0.00000
|
|
216 6PX 0.00032 0.00016 0.00016 0.00000
|
|
217 6PY 0.00400 0.00200 0.00200 0.00000
|
|
218 6PZ 0.00101 0.00050 0.00050 0.00000
|
|
219 7PX 0.00125 0.00063 0.00063 0.00000
|
|
220 7PY 0.00803 0.00402 0.00402 0.00000
|
|
221 7PZ 0.00268 0.00134 0.00134 0.00000
|
|
222 8D 0 0.00001 0.00000 0.00000 0.00000
|
|
223 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
224 8D-1 0.00002 0.00001 0.00001 0.00000
|
|
225 8D+2 0.00003 0.00002 0.00002 0.00000
|
|
226 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
227 9D 0 0.00020 0.00010 0.00010 0.00000
|
|
228 9D+1 0.00000 0.00000 0.00000 0.00000
|
|
229 9D-1 0.00018 0.00009 0.00009 0.00000
|
|
230 9D+2 0.00021 0.00010 0.00010 0.00000
|
|
231 9D-2 0.00019 0.00009 0.00009 0.00000
|
|
232 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
233 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
234 10F-1 0.00001 0.00000 0.00000 0.00000
|
|
235 10F+2 0.00000 0.00000 0.00000 0.00000
|
|
236 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
237 10F+3 0.00001 0.00000 0.00000 0.00000
|
|
238 10F-3 0.00001 0.00000 0.00000 0.00000
|
|
239 7 H 1S 0.06183 0.03092 0.03092 0.00000
|
|
240 2S 0.28366 0.14183 0.14183 0.00000
|
|
241 3S 0.57501 0.28751 0.28751 0.00000
|
|
242 4S 0.19502 0.09751 0.09751 0.00000
|
|
243 5PX 0.00035 0.00018 0.00018 0.00000
|
|
244 5PY 0.00013 0.00007 0.00007 0.00000
|
|
245 5PZ 0.00010 0.00005 0.00005 0.00000
|
|
246 6PX 0.00308 0.00154 0.00154 0.00000
|
|
247 6PY 0.00124 0.00062 0.00062 0.00000
|
|
248 6PZ 0.00101 0.00050 0.00050 0.00000
|
|
249 7PX 0.00634 0.00317 0.00317 0.00000
|
|
250 7PY 0.00295 0.00147 0.00147 0.00000
|
|
251 7PZ 0.00268 0.00134 0.00134 0.00000
|
|
252 8D 0 0.00001 0.00000 0.00000 0.00000
|
|
253 8D+1 0.00002 0.00001 0.00001 0.00000
|
|
254 8D-1 0.00001 0.00000 0.00000 0.00000
|
|
255 8D+2 0.00001 0.00001 0.00001 0.00000
|
|
256 8D-2 0.00003 0.00001 0.00001 0.00000
|
|
257 9D 0 0.00020 0.00010 0.00010 0.00000
|
|
258 9D+1 0.00014 0.00007 0.00007 0.00000
|
|
259 9D-1 0.00005 0.00002 0.00002 0.00000
|
|
260 9D+2 0.00019 0.00010 0.00010 0.00000
|
|
261 9D-2 0.00020 0.00010 0.00010 0.00000
|
|
262 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
263 10F+1 0.00001 0.00000 0.00000 0.00000
|
|
264 10F-1 0.00000 0.00000 0.00000 0.00000
|
|
265 10F+2 0.00000 0.00000 0.00000 0.00000
|
|
266 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
267 10F+3 0.00001 0.00000 0.00000 0.00000
|
|
268 10F-3 0.00001 0.00000 0.00000 0.00000
|
|
269 8 H 1S 0.06183 0.03092 0.03092 0.00000
|
|
270 2S 0.28366 0.14183 0.14183 0.00000
|
|
271 3S 0.57501 0.28751 0.28751 0.00000
|
|
272 4S 0.19502 0.09751 0.09751 0.00000
|
|
273 5PX 0.00035 0.00018 0.00018 0.00000
|
|
274 5PY 0.00013 0.00007 0.00007 0.00000
|
|
275 5PZ 0.00010 0.00005 0.00005 0.00000
|
|
276 6PX 0.00308 0.00154 0.00154 0.00000
|
|
277 6PY 0.00124 0.00062 0.00062 0.00000
|
|
278 6PZ 0.00101 0.00050 0.00050 0.00000
|
|
279 7PX 0.00634 0.00317 0.00317 0.00000
|
|
280 7PY 0.00295 0.00147 0.00147 0.00000
|
|
281 7PZ 0.00268 0.00134 0.00134 0.00000
|
|
282 8D 0 0.00001 0.00000 0.00000 0.00000
|
|
283 8D+1 0.00002 0.00001 0.00001 0.00000
|
|
284 8D-1 0.00001 0.00000 0.00000 0.00000
|
|
285 8D+2 0.00001 0.00001 0.00001 0.00000
|
|
286 8D-2 0.00003 0.00001 0.00001 0.00000
|
|
287 9D 0 0.00020 0.00010 0.00010 0.00000
|
|
288 9D+1 0.00014 0.00007 0.00007 0.00000
|
|
289 9D-1 0.00005 0.00002 0.00002 0.00000
|
|
290 9D+2 0.00019 0.00010 0.00010 0.00000
|
|
291 9D-2 0.00020 0.00010 0.00010 0.00000
|
|
292 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
293 10F+1 0.00001 0.00000 0.00000 0.00000
|
|
294 10F-1 0.00000 0.00000 0.00000 0.00000
|
|
295 10F+2 0.00000 0.00000 0.00000 0.00000
|
|
296 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
297 10F+3 0.00001 0.00000 0.00000 0.00000
|
|
298 10F-3 0.00001 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4 5 6
|
|
1 Si 12.068741 0.428010 0.396470 0.396470 0.396470 -0.029653
|
|
2 Si 0.428010 12.068741 -0.029653 -0.029653 -0.029653 0.396470
|
|
3 H 0.396470 -0.029653 0.798463 -0.016518 -0.016518 0.000834
|
|
4 H 0.396470 -0.029653 -0.016518 0.798463 -0.016518 0.000594
|
|
5 H 0.396470 -0.029653 -0.016518 -0.016518 0.798463 0.000594
|
|
6 H -0.029653 0.396470 0.000834 0.000594 0.000594 0.798463
|
|
7 H -0.029653 0.396470 0.000594 0.000594 0.000834 -0.016518
|
|
8 H -0.029653 0.396470 0.000594 0.000834 0.000594 -0.016518
|
|
7 8
|
|
1 Si -0.029653 -0.029653
|
|
2 Si 0.396470 0.396470
|
|
3 H 0.000594 0.000594
|
|
4 H 0.000594 0.000834
|
|
5 H 0.000834 0.000594
|
|
6 H -0.016518 -0.016518
|
|
7 H 0.798463 -0.016518
|
|
8 H -0.016518 0.798463
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4 5 6
|
|
1 Si 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2 Si 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
|
|
7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
7 8
|
|
1 Si 0.000000 0.000000
|
|
2 Si 0.000000 0.000000
|
|
3 H 0.000000 0.000000
|
|
4 H 0.000000 0.000000
|
|
5 H 0.000000 0.000000
|
|
6 H 0.000000 0.000000
|
|
7 H 0.000000 0.000000
|
|
8 H 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Si 0.402797 0.000000
|
|
2 Si 0.402797 0.000000
|
|
3 H -0.134266 0.000000
|
|
4 H -0.134266 0.000000
|
|
5 H -0.134266 0.000000
|
|
6 H -0.134266 0.000000
|
|
7 H -0.134266 0.000000
|
|
8 H -0.134266 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 Si 0.000000 0.000000
|
|
2 Si 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 313.4953
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -31.7898 YY= -31.7898 ZZ= -32.9147
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.3750 YY= 0.3750 ZZ= -0.7499
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -84.5719 YYYY= -84.5719 ZZZZ= -360.4559 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.7320 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -28.1906 XXZZ= -79.9002 YYZZ= -79.9002
|
|
XXYZ= 2.7320 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 9.044373104296D+01 E-N=-1.567200515193D+03 KE= 5.814222159296D+02
|
|
Symmetry AG KE= 2.657872122226D+02
|
|
Symmetry BG KE= 2.608815006856D+01
|
|
Symmetry AU KE= 2.602006585382D+01
|
|
Symmetry BU KE= 2.635267877846D+02
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -68.771137 92.240162
|
|
2 (A2U)--O -68.771136 92.240198
|
|
3 (A1G)--O -6.121560 13.234075
|
|
4 (A2U)--O -6.121419 13.238099
|
|
5 (A1G)--O -4.227910 12.190119
|
|
6 (EU)--O -4.227601 12.195372
|
|
7 (EU)--O -4.227601 12.195372
|
|
8 (EG)--O -4.227523 12.197007
|
|
9 (EG)--O -4.227523 12.197007
|
|
10 (A2U)--O -4.227227 12.206140
|
|
11 (A1G)--O -0.755829 1.091498
|
|
12 (A2U)--O -0.678697 1.068924
|
|
13 (EU)--O -0.499279 0.814661
|
|
14 (EU)--O -0.499279 0.814661
|
|
15 (EG)--O -0.473248 0.847068
|
|
16 (EG)--O -0.473248 0.847068
|
|
17 (A1G)--O -0.404878 1.093677
|
|
18 (A2U)--V 0.092046 0.359585
|
|
19 (EU)--V 0.118783 0.393523
|
|
20 (EU)--V 0.118783 0.393523
|
|
21 (A1G)--V 0.120945 0.414254
|
|
22 (EG)--V 0.136635 0.258092
|
|
23 (EG)--V 0.136635 0.258092
|
|
24 (A1G)--V 0.168957 0.385714
|
|
25 (EU)--V 0.186410 0.527294
|
|
26 (EU)--V 0.186410 0.527294
|
|
27 (A2U)--V 0.187082 0.566611
|
|
28 (EG)--V 0.219207 0.502878
|
|
29 (EG)--V 0.219207 0.502878
|
|
30 (A2U)--V 0.246995 1.085419
|
|
31 (EU)--V 0.270888 0.467597
|
|
32 (EU)--V 0.270888 0.467597
|
|
33 (EG)--V 0.336080 0.530669
|
|
34 (EG)--V 0.336080 0.530669
|
|
35 (A1G)--V 0.339312 0.491208
|
|
36 (EU)--V 0.343454 0.573679
|
|
37 (EU)--V 0.343454 0.573679
|
|
38 (A1G)--V 0.362897 0.740741
|
|
39 (A2U)--V 0.397727 0.764634
|
|
40 (EG)--V 0.429479 0.684110
|
|
41 (EG)--V 0.429479 0.684110
|
|
42 (A2U)--V 0.462776 1.122003
|
|
43 (EG)--V 0.521734 0.914808
|
|
44 (EG)--V 0.521734 0.914808
|
|
45 (A1G)--V 0.525741 1.210099
|
|
46 (A2U)--V 0.561761 1.173202
|
|
47 (EU)--V 0.641562 0.916826
|
|
48 (EU)--V 0.641562 0.916826
|
|
49 (A1U)--V 0.654272 0.805721
|
|
50 (A1G)--V 0.679726 1.041204
|
|
51 (A2G)--V 0.687404 0.832114
|
|
52 (EG)--V 0.741416 1.306341
|
|
53 (EG)--V 0.741416 1.306341
|
|
54 (EU)--V 0.760439 1.408263
|
|
55 (EU)--V 0.760439 1.408263
|
|
56 (A2U)--V 0.809244 1.059651
|
|
57 (EG)--V 0.813940 1.122756
|
|
58 (EG)--V 0.813940 1.122756
|
|
59 (EU)--V 0.830007 1.099358
|
|
60 (EU)--V 0.830007 1.099358
|
|
61 (EU)--V 0.838294 1.080527
|
|
62 (EU)--V 0.838294 1.080527
|
|
63 (A1G)--V 0.889859 1.520062
|
|
64 (EG)--V 0.890827 1.267954
|
|
65 (EG)--V 0.890827 1.267954
|
|
66 (A1G)--V 0.934508 1.400576
|
|
67 (A2U)--V 0.954630 1.198776
|
|
68 (A1U)--V 0.955164 1.036812
|
|
69 (EU)--V 0.972378 1.488974
|
|
70 (EU)--V 0.972378 1.488974
|
|
71 (A2U)--V 0.973640 1.835759
|
|
72 (EU)--V 1.032653 1.375607
|
|
73 (EU)--V 1.032653 1.375607
|
|
74 (EG)--V 1.050413 1.432689
|
|
75 (EG)--V 1.050413 1.432689
|
|
76 (A1G)--V 1.050983 1.248716
|
|
77 (EG)--V 1.081048 1.269065
|
|
78 (EG)--V 1.081048 1.269065
|
|
79 (EG)--V 1.192660 1.730157
|
|
80 (EG)--V 1.192660 1.730157
|
|
81 (A2U)--V 1.204064 1.529500
|
|
82 (A2G)--V 1.227620 1.342463
|
|
83 (EU)--V 1.236714 1.437078
|
|
84 (EU)--V 1.236714 1.437078
|
|
85 (A1G)--V 1.238073 2.372638
|
|
86 (EG)--V 1.259139 1.588836
|
|
87 (EG)--V 1.259139 1.588836
|
|
88 (A2U)--V 1.269142 2.903583
|
|
89 (EU)--V 1.352330 1.646739
|
|
90 (EU)--V 1.352330 1.646739
|
|
91 (A2U)--V 1.442575 2.402543
|
|
92 (A1G)--V 1.448734 2.461607
|
|
93 (EU)--V 1.476518 2.691169
|
|
94 (EU)--V 1.476518 2.691169
|
|
95 (EG)--V 1.493227 2.679163
|
|
96 (EG)--V 1.493227 2.679163
|
|
97 (A1G)--V 1.640786 3.219634
|
|
98 (A2U)--V 1.704768 2.820769
|
|
99 (A1G)--V 1.873169 2.547245
|
|
100 (EU)--V 1.897908 2.395656
|
|
101 (EU)--V 1.897908 2.395656
|
|
102 (EG)--V 1.905274 2.408587
|
|
103 (EG)--V 1.905274 2.408587
|
|
104 (EU)--V 1.953158 2.353112
|
|
105 (EU)--V 1.953158 2.353112
|
|
106 (A1U)--V 1.959508 2.400555
|
|
107 (A2G)--V 2.020138 2.397441
|
|
108 (EG)--V 2.026335 2.456840
|
|
109 (EG)--V 2.026335 2.456840
|
|
110 (A2U)--V 2.118931 3.111182
|
|
111 (EG)--V 2.143449 2.644444
|
|
112 (EG)--V 2.143449 2.644444
|
|
113 (EU)--V 2.220353 2.924058
|
|
114 (EU)--V 2.220353 2.924058
|
|
115 (A1G)--V 2.236534 2.903152
|
|
116 (A2U)--V 2.243009 2.791839
|
|
117 (EU)--V 2.252217 3.201260
|
|
118 (EU)--V 2.252217 3.201260
|
|
119 (EG)--V 2.281044 2.887854
|
|
120 (EG)--V 2.281044 2.887854
|
|
121 (A1G)--V 2.281044 3.010373
|
|
122 (A1U)--V 2.287141 2.468364
|
|
123 (EU)--V 2.368716 2.894222
|
|
124 (EU)--V 2.368716 2.894222
|
|
125 (A2U)--V 2.408079 2.923789
|
|
126 (EG)--V 2.415046 2.965760
|
|
127 (EG)--V 2.415046 2.965760
|
|
128 (EG)--V 2.442066 3.170004
|
|
129 (EG)--V 2.442066 3.170004
|
|
130 (A2G)--V 2.452624 2.673158
|
|
131 (A1U)--V 2.464049 2.797730
|
|
132 (EU)--V 2.472533 3.896821
|
|
133 (EU)--V 2.472533 3.896821
|
|
134 (A1G)--V 2.484101 3.198408
|
|
135 (A2U)--V 2.500664 3.030045
|
|
136 (A2G)--V 2.561274 2.938995
|
|
137 (EU)--V 2.566764 3.044060
|
|
138 (EU)--V 2.566764 3.044060
|
|
139 (EG)--V 2.578065 3.662534
|
|
140 (EG)--V 2.578065 3.662534
|
|
141 (EU)--V 2.579789 2.911300
|
|
142 (EU)--V 2.579789 2.911300
|
|
143 (A1G)--V 2.586465 2.814756
|
|
144 (EG)--V 2.636463 2.984394
|
|
145 (EG)--V 2.636463 2.984394
|
|
146 (A2U)--V 2.653803 2.985909
|
|
147 (EG)--V 2.688136 3.183057
|
|
148 (EG)--V 2.688136 3.183057
|
|
149 (A2U)--V 2.734183 3.274010
|
|
150 (A1G)--V 2.737159 3.230598
|
|
151 (EU)--V 2.746315 3.022524
|
|
152 (EU)--V 2.746315 3.022524
|
|
153 (A1U)--V 2.810890 3.023495
|
|
154 (EG)--V 2.844718 3.124870
|
|
155 (EG)--V 2.844718 3.124870
|
|
156 (EU)--V 2.854811 3.209682
|
|
157 (EU)--V 2.854811 3.209682
|
|
158 (A1G)--V 2.872055 3.660639
|
|
159 (EU)--V 2.970126 3.268133
|
|
160 (EU)--V 2.970126 3.268133
|
|
161 (A1G)--V 2.982842 3.926851
|
|
162 (A2G)--V 3.005143 3.223385
|
|
163 (EG)--V 3.033098 3.438242
|
|
164 (EG)--V 3.033098 3.438242
|
|
165 (A2U)--V 3.054336 3.727047
|
|
166 (A2U)--V 3.107843 4.058985
|
|
167 (EG)--V 3.145745 3.874899
|
|
168 (EG)--V 3.145745 3.874899
|
|
169 (EU)--V 3.177185 4.097054
|
|
170 (EU)--V 3.177185 4.097054
|
|
171 (EU)--V 3.222938 3.531682
|
|
172 (EU)--V 3.222938 3.531682
|
|
173 (EG)--V 3.313584 3.871165
|
|
174 (EG)--V 3.313584 3.871165
|
|
175 (A1G)--V 3.428566 4.814883
|
|
176 (EG)--V 3.478314 3.804382
|
|
177 (EG)--V 3.478314 3.804382
|
|
178 (A2U)--V 3.500785 4.504403
|
|
179 (EU)--V 3.508359 3.858702
|
|
180 (EU)--V 3.508359 3.858702
|
|
181 (A2U)--V 3.632300 4.261734
|
|
182 (EU)--V 3.649992 4.350940
|
|
183 (EU)--V 3.649992 4.350940
|
|
184 (A1G)--V 3.683178 4.319860
|
|
185 (EG)--V 3.740937 4.873470
|
|
186 (EG)--V 3.740937 4.873470
|
|
187 (EG)--V 3.769938 4.324479
|
|
188 (EG)--V 3.769938 4.324479
|
|
189 (A1U)--V 3.799256 4.294094
|
|
190 (A1G)--V 3.839218 4.930089
|
|
191 (EU)--V 3.845976 4.655640
|
|
192 (EU)--V 3.845976 4.655640
|
|
193 (A2G)--V 3.954117 4.417116
|
|
194 (A2U)--V 4.130756 5.423930
|
|
195 (A2G)--V 6.078212 6.293514
|
|
196 (A1U)--V 6.079570 6.294253
|
|
197 (EG)--V 6.113195 6.336833
|
|
198 (EG)--V 6.113195 6.336833
|
|
199 (EU)--V 6.115860 6.348626
|
|
200 (EU)--V 6.115860 6.348626
|
|
201 (EG)--V 6.139559 6.374256
|
|
202 (EG)--V 6.139559 6.374256
|
|
203 (EU)--V 6.163605 6.381696
|
|
204 (EU)--V 6.163605 6.381696
|
|
205 (A1G)--V 6.212968 6.438888
|
|
206 (A2U)--V 6.227914 6.537546
|
|
207 (A2U)--V 6.269543 6.879409
|
|
208 (A1U)--V 6.316765 6.576833
|
|
209 (A1G)--V 6.349179 6.650891
|
|
210 (EG)--V 6.373028 6.788344
|
|
211 (EG)--V 6.373028 6.788344
|
|
212 (A2G)--V 6.391646 6.660174
|
|
213 (EU)--V 6.405465 6.742691
|
|
214 (EU)--V 6.405465 6.742691
|
|
215 (EU)--V 6.489787 6.904613
|
|
216 (EU)--V 6.489787 6.904613
|
|
217 (A2U)--V 6.520110 7.019423
|
|
218 (EG)--V 6.542897 6.936716
|
|
219 (EG)--V 6.542897 6.936716
|
|
220 (A1G)--V 6.564949 7.171475
|
|
221 (EU)--V 6.661848 7.288990
|
|
222 (EU)--V 6.661848 7.288990
|
|
223 (A2U)--V 6.667733 7.478969
|
|
224 (EG)--V 6.686427 7.147980
|
|
225 (EG)--V 6.686427 7.147980
|
|
226 (A1G)--V 6.709556 7.569773
|
|
227 (EG)--V 6.794154 7.356132
|
|
228 (EG)--V 6.794154 7.356132
|
|
229 (EU)--V 6.801560 7.292558
|
|
230 (EU)--V 6.801560 7.292558
|
|
231 (EG)--V 6.873614 7.387600
|
|
232 (EG)--V 6.873614 7.387600
|
|
233 (EU)--V 6.982638 7.379564
|
|
234 (EU)--V 6.982638 7.379564
|
|
235 (A1U)--V 7.048401 7.519466
|
|
236 (A2G)--V 7.089823 7.569489
|
|
237 (A1G)--V 7.258120 9.460472
|
|
238 (A2U)--V 7.593510 9.506998
|
|
239 (EG)--V 7.600454 9.717705
|
|
240 (EG)--V 7.600454 9.717705
|
|
241 (EU)--V 7.688775 9.810745
|
|
242 (EU)--V 7.688775 9.810745
|
|
243 (A2U)--V 7.908907 9.979915
|
|
244 (A1G)--V 7.962622 9.516766
|
|
245 (EG)--V 8.011758 9.274992
|
|
246 (EG)--V 8.011758 9.274992
|
|
247 (EU)--V 8.044040 9.360613
|
|
248 (EU)--V 8.044040 9.360613
|
|
249 (EG)--V 8.213396 9.008490
|
|
250 (EG)--V 8.213396 9.008490
|
|
251 (EU)--V 8.221736 8.957237
|
|
252 (EU)--V 8.221736 8.957237
|
|
253 (A1G)--V 8.226466 9.257272
|
|
254 (A2U)--V 8.232758 9.325213
|
|
255 (A1U)--V 8.306800 8.791254
|
|
256 (EG)--V 8.338109 9.155157
|
|
257 (EG)--V 8.338109 9.155157
|
|
258 (A2G)--V 8.354982 8.825229
|
|
259 (EU)--V 8.374859 9.129953
|
|
260 (EU)--V 8.374859 9.129953
|
|
261 (A1U)--V 8.416612 9.134217
|
|
262 (A2U)--V 8.444352 10.123263
|
|
263 (EG)--V 8.445009 8.966170
|
|
264 (EG)--V 8.445009 8.966170
|
|
265 (EU)--V 8.487050 9.114595
|
|
266 (EU)--V 8.487050 9.114595
|
|
267 (EG)--V 8.490240 8.994644
|
|
268 (EG)--V 8.490240 8.994644
|
|
269 (A2G)--V 8.512695 9.232107
|
|
270 (A1G)--V 8.525513 9.003994
|
|
271 (EU)--V 8.545708 9.023606
|
|
272 (EU)--V 8.545708 9.023606
|
|
273 (A1G)--V 8.649687 11.744935
|
|
274 (A2U)--V 8.662889 10.299738
|
|
275 (A1U)--V 8.869321 9.385365
|
|
276 (EG)--V 8.949901 9.492832
|
|
277 (EG)--V 8.949901 9.492832
|
|
278 (EU)--V 9.024476 9.574612
|
|
279 (EU)--V 9.024476 9.574612
|
|
280 (A2U)--V 9.064794 9.643597
|
|
281 (A2G)--V 9.079509 9.600722
|
|
282 (EU)--V 9.116236 9.631558
|
|
283 (EU)--V 9.116236 9.631558
|
|
284 (EG)--V 9.125826 9.630750
|
|
285 (EG)--V 9.125826 9.630750
|
|
286 (A1G)--V 9.154793 10.001619
|
|
287 (EG)--V 9.342376 10.137446
|
|
288 (EG)--V 9.342376 10.137446
|
|
289 (EU)--V 9.382627 10.225044
|
|
290 (EU)--V 9.382627 10.225044
|
|
291 (A1G)--V 9.498566 10.427377
|
|
292 (A2U)--V 9.521501 10.484174
|
|
293 (EG)--V 10.457152 14.316862
|
|
294 (EG)--V 10.457152 14.316862
|
|
295 (EU)--V 10.484522 14.462798
|
|
296 (EU)--V 10.484522 14.462798
|
|
297 (A1G)--V 13.127289 19.690561
|
|
298 (A2U)--V 13.403476 20.057730
|
|
Total kinetic energy from orbitals= 5.814222159295D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 Si(29) 0.00000 0.00000 0.00000 0.00000
|
|
2 Si(29) 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
|
|
7 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
8 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
|
|
7 Atom 0.000000 0.000000 0.000000
|
|
8 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
|
|
7 Atom 0.000000 0.000000 0.000000
|
|
8 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 Si(29) 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 Si(29) 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
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
7 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
|
|
8 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 Tue Apr 2 03:46:34 2019, MaxMem= 33554432 cpu: 0.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC1\CC-pVQZ\H6Si2\LOOS\02-Apr-2019\0
|
|
\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\\0
|
|
,1\Si\Si,1,2.35421744\H,1,1.48548901,2,110.49912192\H,1,1.48548901,2,1
|
|
10.49912192,3,120.,0\H,1,1.48548901,2,110.49912192,3,-120.,0\H,2,1.485
|
|
48901,1,110.49912192,3,180.,0\H,2,1.48548901,1,110.49912192,6,120.,0\H
|
|
,2,1.48548901,1,110.49912192,6,-120.,0\\Version=ES64L-G09RevD.01\State
|
|
=1-A1G\HF=-581.3805126\MP2=-581.7566113\MP3=-581.7968369\PUHF=-581.380
|
|
5126\PMP2-0=-581.7566113\MP4SDQ=-581.8030246\CCSD=-581.8036702\CCSD(T)
|
|
=-581.8163163\RMSD=1.483e-09\PG=D03D [C3(Si1.Si1),3SGD(H2)]\\@
|
|
|
|
|
|
ALTHOUGH J.J. COULD DIAGNOSE THE FAULTS OF AN
|
|
APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS
|
|
WELL NOT TO LET HIM HANDLE IT.
|
|
-- GEORGE THOMPSON, ABOUT HIS FATHER
|
|
Job cpu time: 0 days 4 hours 57 minutes 25.9 seconds.
|
|
File lengths (MBytes): RWF= 7266 Int= 0 D2E= 0 Chk= 8 Scr= 1
|
|
Normal termination of Gaussian 09 at Tue Apr 2 03:46:34 2019.
|