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srDFT_G2/Ref/Molecules/g09/VDZ/Si2H6.out
Pierre-Francois Loos 6583b8441d VDZ and VTZ
2019-03-26 11:00:25 +01:00

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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/41496/Gau-40026.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40027.
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
26-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVDZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Tue Mar 26 00:07:36 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 Tue Mar 26 00:07:36 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 Tue Mar 26 00:07:36 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 20 primitive shells out of 130 were deleted.
AO basis set (Overlap normalization):
Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 2.224413109432
0.7886000000D+05 0.2702091351D-03
0.1182000000D+05 0.2095396936D-02
0.2692000000D+04 0.1084122576D-01
0.7634000000D+03 0.4363783127D-01
0.2496000000D+03 0.1375247993D+00
0.9028000000D+02 0.3163244534D+00
0.3529000000D+02 0.4179629285D+00
0.1451000000D+02 0.2098882371D+00
0.4053000000D+01 0.1615411384D-01
Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 2.224413109432
0.2692000000D+04 -0.6381459875D-04
0.7634000000D+03 -0.2017358541D-03
0.2496000000D+03 -0.3736158831D-02
0.9028000000D+02 -0.1629459583D-01
0.3529000000D+02 -0.8316291647D-01
0.1451000000D+02 -0.4542923975D-01
0.4053000000D+01 0.5166796286D+00
0.1482000000D+01 0.5842349871D+00
Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 2.224413109432
0.2692000000D+04 -0.2564766326D-05
0.7634000000D+03 0.9059832756D-05
0.9028000000D+02 0.5287894452D-03
0.3529000000D+02 0.1972166806D-02
0.1451000000D+02 0.4312525404D-02
0.4053000000D+01 -0.6824649980D-01
0.1482000000D+01 -0.3481863201D+00
0.2517000000D+00 0.1169658641D+01
Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.224413109432
0.9243000000D-01 0.1000000000D+01
Atom Si1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 2.224413109432
0.3159000000D+03 0.3948866915D-02
0.7442000000D+02 0.3004244620D-01
0.2348000000D+02 0.1279721966D+00
0.8488000000D+01 0.3227405721D+00
0.3217000000D+01 0.4587505918D+00
0.1229000000D+01 0.2686619932D+00
Atom Si1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 2.224413109432
0.7442000000D+02 0.4294247736D-03
0.2348000000D+02 -0.1915009785D-02
0.8488000000D+01 0.1313176898D-02
0.3217000000D+01 -0.3749655624D-01
0.1229000000D+01 0.7285614267D-01
0.2964000000D+00 0.9672092266D+00
Atom Si1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 2.224413109432
0.8768000000D-01 0.1000000000D+01
Atom Si1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 2.224413109432
0.2750000000D+00 0.1000000000D+01
Atom Si2 Shell 9 S 9 bf 19 - 19 0.000000000000 0.000000000000 -2.224413109432
0.7886000000D+05 0.2702091351D-03
0.1182000000D+05 0.2095396936D-02
0.2692000000D+04 0.1084122576D-01
0.7634000000D+03 0.4363783127D-01
0.2496000000D+03 0.1375247993D+00
0.9028000000D+02 0.3163244534D+00
0.3529000000D+02 0.4179629285D+00
0.1451000000D+02 0.2098882371D+00
0.4053000000D+01 0.1615411384D-01
Atom Si2 Shell 10 S 8 bf 20 - 20 0.000000000000 0.000000000000 -2.224413109432
0.2692000000D+04 -0.6381459875D-04
0.7634000000D+03 -0.2017358541D-03
0.2496000000D+03 -0.3736158831D-02
0.9028000000D+02 -0.1629459583D-01
0.3529000000D+02 -0.8316291647D-01
0.1451000000D+02 -0.4542923975D-01
0.4053000000D+01 0.5166796286D+00
0.1482000000D+01 0.5842349871D+00
Atom Si2 Shell 11 S 8 bf 21 - 21 0.000000000000 0.000000000000 -2.224413109432
0.2692000000D+04 -0.2564766326D-05
0.7634000000D+03 0.9059832756D-05
0.9028000000D+02 0.5287894452D-03
0.3529000000D+02 0.1972166806D-02
0.1451000000D+02 0.4312525404D-02
0.4053000000D+01 -0.6824649980D-01
0.1482000000D+01 -0.3481863201D+00
0.2517000000D+00 0.1169658641D+01
Atom Si2 Shell 12 S 1 bf 22 - 22 0.000000000000 0.000000000000 -2.224413109432
0.9243000000D-01 0.1000000000D+01
Atom Si2 Shell 13 P 6 bf 23 - 25 0.000000000000 0.000000000000 -2.224413109432
0.3159000000D+03 0.3948866915D-02
0.7442000000D+02 0.3004244620D-01
0.2348000000D+02 0.1279721966D+00
0.8488000000D+01 0.3227405721D+00
0.3217000000D+01 0.4587505918D+00
0.1229000000D+01 0.2686619932D+00
Atom Si2 Shell 14 P 6 bf 26 - 28 0.000000000000 0.000000000000 -2.224413109432
0.7442000000D+02 0.4294247736D-03
0.2348000000D+02 -0.1915009785D-02
0.8488000000D+01 0.1313176898D-02
0.3217000000D+01 -0.3749655624D-01
0.1229000000D+01 0.7285614267D-01
0.2964000000D+00 0.9672092266D+00
Atom Si2 Shell 15 P 1 bf 29 - 31 0.000000000000 0.000000000000 -2.224413109432
0.8768000000D-01 0.1000000000D+01
Atom Si2 Shell 16 D 1 bf 32 - 36 0.000000000000 0.000000000000 -2.224413109432
0.2750000000D+00 0.1000000000D+01
Atom H3 Shell 17 S 3 bf 37 - 37 0.000000000000 2.629410702247 3.207463557531
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H3 Shell 18 S 1 bf 38 - 38 0.000000000000 2.629410702247 3.207463557531
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 19 P 1 bf 39 - 41 0.000000000000 2.629410702247 3.207463557531
0.7270000000D+00 0.1000000000D+01
Atom H4 Shell 20 S 3 bf 42 - 42 -2.277136465129 -1.314705351124 3.207463557531
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H4 Shell 21 S 1 bf 43 - 43 -2.277136465129 -1.314705351124 3.207463557531
0.1220000000D+00 0.1000000000D+01
Atom H4 Shell 22 P 1 bf 44 - 46 -2.277136465129 -1.314705351124 3.207463557531
0.7270000000D+00 0.1000000000D+01
Atom H5 Shell 23 S 3 bf 47 - 47 2.277136465129 -1.314705351124 3.207463557531
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H5 Shell 24 S 1 bf 48 - 48 2.277136465129 -1.314705351124 3.207463557531
0.1220000000D+00 0.1000000000D+01
Atom H5 Shell 25 P 1 bf 49 - 51 2.277136465129 -1.314705351124 3.207463557531
0.7270000000D+00 0.1000000000D+01
Atom H6 Shell 26 S 3 bf 52 - 52 0.000000000000 -2.629410702247 -3.207463557531
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H6 Shell 27 S 1 bf 53 - 53 0.000000000000 -2.629410702247 -3.207463557531
0.1220000000D+00 0.1000000000D+01
Atom H6 Shell 28 P 1 bf 54 - 56 0.000000000000 -2.629410702247 -3.207463557531
0.7270000000D+00 0.1000000000D+01
Atom H7 Shell 29 S 3 bf 57 - 57 -2.277136465129 1.314705351124 -3.207463557531
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H7 Shell 30 S 1 bf 58 - 58 -2.277136465129 1.314705351124 -3.207463557531
0.1220000000D+00 0.1000000000D+01
Atom H7 Shell 31 P 1 bf 59 - 61 -2.277136465129 1.314705351124 -3.207463557531
0.7270000000D+00 0.1000000000D+01
Atom H8 Shell 32 S 3 bf 62 - 62 2.277136465129 1.314705351124 -3.207463557531
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H8 Shell 33 S 1 bf 63 - 63 2.277136465129 1.314705351124 -3.207463557531
0.1220000000D+00 0.1000000000D+01
Atom H8 Shell 34 P 1 bf 64 - 66 2.277136465129 1.314705351124 -3.207463557531
0.7270000000D+00 0.1000000000D+01
There are 23 symmetry adapted cartesian basis functions of AG symmetry.
There are 11 symmetry adapted cartesian basis functions of BG symmetry.
There are 11 symmetry adapted cartesian basis functions of AU symmetry.
There are 23 symmetry adapted cartesian basis functions of BU symmetry.
There are 22 symmetry adapted basis functions of AG symmetry.
There are 11 symmetry adapted basis functions of BG symmetry.
There are 11 symmetry adapted basis functions of AU symmetry.
There are 22 symmetry adapted basis functions of BU symmetry.
66 basis functions, 184 primitive gaussians, 68 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 Tue Mar 26 00:07:36 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= 66 RedAO= T EigKep= 7.13D-03 NBF= 22 11 11 22
NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 22 11 11 22
Leave Link 302 at Tue Mar 26 00:07:37 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Mar 26 00:07:37 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+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= -580.850876174261
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A2U) (A2U) (A1G) (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) (EG) (EG) (A1G) (A2U) (A2U) (A1G) (EG)
(EG) (A2U) (EU) (EU) (A1U) (A2G) (EU) (EU) (EG)
(EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A1G) (A2U)
(EG) (EG) (EU) (EU)
The electronic state of the initial guess is 1-A1G.
Leave Link 401 at Tue Mar 26 00:07:37 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3385309.
IVT= 33938 IEndB= 33938 NGot= 33554432 MDV= 32271187
LenX= 32271187 LenY= 32266122
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2211 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -581.299572920204
DIIS: error= 3.57D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -581.299572920204 IErMin= 1 ErrMin= 3.57D-02
ErrMax= 3.57D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-02 BMatP= 5.76D-02
IDIUse=3 WtCom= 6.43D-01 WtEn= 3.57D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.540 Goal= None Shift= 0.000
GapD= 0.540 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=3.24D-03 MaxDP=5.14D-02 OVMax= 4.40D-02
Cycle 2 Pass 1 IDiag 1:
E= -581.337805867834 Delta-E= -0.038232947629 Rises=F Damp=F
DIIS: error= 3.33D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -581.337805867834 IErMin= 2 ErrMin= 3.33D-03
ErrMax= 3.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-04 BMatP= 5.76D-02
IDIUse=3 WtCom= 9.67D-01 WtEn= 3.33D-02
Coeff-Com: -0.576D-01 0.106D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.557D-01 0.106D+01
Gap= 0.544 Goal= None Shift= 0.000
RMSDP=6.35D-04 MaxDP=6.63D-03 DE=-3.82D-02 OVMax= 1.27D-02
Cycle 3 Pass 1 IDiag 1:
E= -581.338963046628 Delta-E= -0.001157178794 Rises=F Damp=F
DIIS: error= 8.62D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -581.338963046628 IErMin= 3 ErrMin= 8.62D-04
ErrMax= 8.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-05 BMatP= 5.82D-04
IDIUse=3 WtCom= 9.91D-01 WtEn= 8.62D-03
Coeff-Com: 0.987D-02-0.282D+00 0.127D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.978D-02-0.279D+00 0.127D+01
Gap= 0.545 Goal= None Shift= 0.000
RMSDP=2.16D-04 MaxDP=1.88D-03 DE=-1.16D-03 OVMax= 4.79D-03
Cycle 4 Pass 1 IDiag 1:
E= -581.339069601602 Delta-E= -0.000106554974 Rises=F Damp=F
DIIS: error= 2.45D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -581.339069601602 IErMin= 4 ErrMin= 2.45D-04
ErrMax= 2.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 3.16D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.45D-03
Coeff-Com: 0.406D-03-0.176D-01-0.797D-01 0.110D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.405D-03-0.176D-01-0.795D-01 0.110D+01
Gap= 0.545 Goal= None Shift= 0.000
RMSDP=4.50D-05 MaxDP=3.99D-04 DE=-1.07D-04 OVMax= 1.41D-03
Cycle 5 Pass 1 IDiag 1:
E= -581.339073877037 Delta-E= -0.000004275435 Rises=F Damp=F
DIIS: error= 3.39D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -581.339073877037 IErMin= 5 ErrMin= 3.39D-05
ErrMax= 3.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-08 BMatP= 1.14D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.363D-03 0.153D-01-0.586D-01-0.881D-01 0.113D+01
Coeff: -0.363D-03 0.153D-01-0.586D-01-0.881D-01 0.113D+01
Gap= 0.545 Goal= None Shift= 0.000
RMSDP=1.10D-05 MaxDP=8.62D-05 DE=-4.28D-06 OVMax= 2.74D-04
Cycle 6 Pass 1 IDiag 1:
E= -581.339074072840 Delta-E= -0.000000195803 Rises=F Damp=F
DIIS: error= 6.13D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -581.339074072840 IErMin= 6 ErrMin= 6.13D-06
ErrMax= 6.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 5.10D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.615D-04-0.243D-02 0.132D-01-0.151D-01-0.206D+00 0.121D+01
Coeff: 0.615D-04-0.243D-02 0.132D-01-0.151D-01-0.206D+00 0.121D+01
Gap= 0.545 Goal= None Shift= 0.000
RMSDP=1.96D-06 MaxDP=2.52D-05 DE=-1.96D-07 OVMax= 4.90D-05
Cycle 7 Pass 1 IDiag 1:
E= -581.339074077034 Delta-E= -0.000000004194 Rises=F Damp=F
DIIS: error= 5.48D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -581.339074077034 IErMin= 7 ErrMin= 5.48D-07
ErrMax= 5.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-11 BMatP= 1.14D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.625D-05 0.273D-03-0.193D-02 0.520D-02 0.256D-01-0.264D+00
Coeff-Com: 0.123D+01
Coeff: -0.625D-05 0.273D-03-0.193D-02 0.520D-02 0.256D-01-0.264D+00
Coeff: 0.123D+01
Gap= 0.545 Goal= None Shift= 0.000
RMSDP=2.17D-07 MaxDP=2.35D-06 DE=-4.19D-09 OVMax= 5.47D-06
Cycle 8 Pass 1 IDiag 1:
E= -581.339074077095 Delta-E= -0.000000000061 Rises=F Damp=F
DIIS: error= 7.91D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -581.339074077095 IErMin= 8 ErrMin= 7.91D-08
ErrMax= 7.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-13 BMatP= 1.71D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.926D-06-0.368D-04 0.306D-03-0.103D-02-0.378D-02 0.477D-01
Coeff-Com: -0.283D+00 0.124D+01
Coeff: 0.926D-06-0.368D-04 0.306D-03-0.103D-02-0.378D-02 0.477D-01
Coeff: -0.283D+00 0.124D+01
Gap= 0.545 Goal= None Shift= 0.000
RMSDP=2.53D-08 MaxDP=2.25D-07 DE=-6.12D-11 OVMax= 6.74D-07
Cycle 9 Pass 1 IDiag 1:
E= -581.339074077098 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 1.07D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -581.339074077098 IErMin= 9 ErrMin= 1.07D-08
ErrMax= 1.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.27D-15 BMatP= 2.53D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.476D-07-0.424D-06-0.119D-04 0.102D-03-0.206D-04-0.256D-02
Coeff-Com: 0.251D-01-0.275D+00 0.125D+01
Coeff: -0.476D-07-0.424D-06-0.119D-04 0.102D-03-0.206D-04-0.256D-02
Coeff: 0.251D-01-0.275D+00 0.125D+01
Gap= 0.545 Goal= None Shift= 0.000
RMSDP=4.65D-09 MaxDP=3.58D-08 DE=-3.07D-12 OVMax= 1.03D-07
SCF Done: E(ROHF) = -581.339074077 A.U. after 9 cycles
NFock= 9 Conv=0.46D-08 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 5.813555160286D+02 PE=-1.566883794484D+03 EE= 3.137454733354D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Mar 26 00:07:37 2019, MaxMem= 33554432 cpu: 0.4
(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= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+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 2.22D-04
Largest core mixing into a valence orbital is 1.08D-04
Largest valence mixing into a core orbital is 2.22D-04
Largest core mixing into a valence orbital is 1.08D-04
Range of M.O.s used for correlation: 11 66
NBasis= 66 NAE= 17 NBE= 17 NFC= 10 NFV= 0
NROrb= 56 NOA= 7 NOB= 7 NVA= 49 NVB= 49
Singles contribution to E2= -0.4875981444D-16
Leave Link 801 at Tue Mar 26 00:07:38 2019, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 7 LenV= 33266496
LASXX= 139337 LTotXX= 139337 LenRXX= 289241
LTotAB= 149904 MaxLAS= 378280 LenRXY= 0
NonZer= 428578 LenScr= 1179648 LnRSAI= 378280
LnScr1= 1048576 LExtra= 0 Total= 2895745
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 7.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 7 LenV= 33266496
LASXX= 139337 LTotXX= 139337 LenRXX= 254274
LTotAB= 114937 MaxLAS= 378280 LenRXY= 0
NonZer= 393611 LenScr= 1179648 LnRSAI= 378280
LnScr1= 1048576 LExtra= 0 Total= 2860778
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 7.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.7794396338D-02 E2= -0.1433822468D-01
alpha-beta T2 = 0.8281987671D-01 E2= -0.1855215274D+00
beta-beta T2 = 0.7794396338D-02 E2= -0.1433822468D-01
ANorm= 0.1048049936D+01
E2 = -0.2141979768D+00 EUMP2 = -0.58155327205388D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.58133907408D+03 E(PMP2)= -0.58155327205D+03
Leave Link 804 at Tue Mar 26 00:07:39 2019, MaxMem= 33554432 cpu: 0.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 10 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3272600.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2211 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
MP4(R+Q)= 0.46886789D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 6.6160709D-02 conv= 1.00D-05.
RLE energy= -0.2099623152
E3= -0.42565680D-01 EROMP3= -0.58159583773D+03
E4(SDQ)= -0.78217410D-02 ROMP4(SDQ)= -0.58160365947D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.20987687 E(Corr)= -581.54895094
NORM(A)= 0.10459309D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 5.6532048D-01 conv= 1.00D-05.
RLE energy= -0.2265557007
DE(Corr)= -0.25176835 E(CORR)= -581.59084242 Delta=-4.19D-02
NORM(A)= 0.10535567D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.0481875D-01 conv= 1.00D-05.
RLE energy= -0.2311379047
DE(Corr)= -0.25576455 E(CORR)= -581.59483863 Delta=-4.00D-03
NORM(A)= 0.10562070D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.5497758D-01 conv= 1.00D-05.
RLE energy= -0.2581316677
DE(Corr)= -0.25711570 E(CORR)= -581.59618977 Delta=-1.35D-03
NORM(A)= 0.10722464D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 8.0602712D-02 conv= 1.00D-05.
RLE energy= -0.2708207818
DE(Corr)= -0.26403544 E(CORR)= -581.60310952 Delta=-6.92D-03
NORM(A)= 0.10808822D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.9139101D-02 conv= 1.00D-05.
RLE energy= -0.2659449213
DE(Corr)= -0.26719741 E(CORR)= -581.60627148 Delta=-3.16D-03
NORM(A)= 0.10775394D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.0375101D-03 conv= 1.00D-05.
RLE energy= -0.2659988388
DE(Corr)= -0.26598720 E(CORR)= -581.60506128 Delta= 1.21D-03
NORM(A)= 0.10775904D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.4097671D-04 conv= 1.00D-05.
RLE energy= -0.2660065613
DE(Corr)= -0.26600302 E(CORR)= -581.60507710 Delta=-1.58D-05
NORM(A)= 0.10775984D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 6.1995891D-05 conv= 1.00D-05.
RLE energy= -0.2660044556
DE(Corr)= -0.26600502 E(CORR)= -581.60507909 Delta=-2.00D-06
NORM(A)= 0.10775969D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.3082638D-05 conv= 1.00D-05.
RLE energy= -0.2660044929
DE(Corr)= -0.26600450 E(CORR)= -581.60507858 Delta= 5.16D-07
NORM(A)= 0.10775969D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.4148947D-06 conv= 1.00D-05.
RLE energy= -0.2660044817
DE(Corr)= -0.26600449 E(CORR)= -581.60507857 Delta= 1.25D-08
NORM(A)= 0.10775969D+01
CI/CC converged in 11 iterations to DelEn= 1.25D-08 Conv= 1.00D-07 ErrA1= 4.41D-06 Conv= 1.00D-05
Largest amplitude= 3.68D-02
Time for triples= 60.21 seconds.
T4(CCSD)= -0.61432634D-02
T5(CCSD)= 0.15067945D-03
CCSD(T)= -0.58161107115D+03
Discarding MO integrals.
Leave Link 913 at Tue Mar 26 00:10:58 2019, MaxMem= 33554432 cpu: 67.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1G) (A2U) (A1G) (A2U) (A1G) (EU) (EU) (EG) (EG)
(A2U) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G)
Virtual (EU) (EU) (A2U) (A1G) (EG) (EG) (A2U) (A1G) (EU)
(EU) (EG) (EG) (EU) (EU) (A2U) (A1G) (EU) (EU)
(EG) (EG) (A1G) (EG) (EG) (A2U) (A2U) (A1G) (EG)
(EG) (A2U) (EU) (EU) (A1U) (A2G) (EU) (EU) (EG)
(EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A1G) (A2U)
(EG) (EG) (EU) (EU)
The electronic state is 1-A1G.
Alpha occ. eigenvalues -- -68.77864 -68.77864 -6.13008 -6.12998 -4.23598
Alpha occ. eigenvalues -- -4.23585 -4.23585 -4.23577 -4.23577 -4.23534
Alpha occ. eigenvalues -- -0.75963 -0.68141 -0.49898 -0.49898 -0.47154
Alpha occ. eigenvalues -- -0.47154 -0.40468
Alpha virt. eigenvalues -- 0.14078 0.14078 0.14982 0.17780 0.19369
Alpha virt. eigenvalues -- 0.19369 0.22401 0.35268 0.40276 0.40276
Alpha virt. eigenvalues -- 0.43561 0.43561 0.46388 0.46388 0.48032
Alpha virt. eigenvalues -- 0.52396 0.62129 0.62129 0.62155 0.62155
Alpha virt. eigenvalues -- 0.67300 0.69014 0.69014 0.72031 0.75863
Alpha virt. eigenvalues -- 0.90851 1.08658 1.08658 1.12794 1.17907
Alpha virt. eigenvalues -- 1.17907 1.48308 1.48319 1.57876 1.57876
Alpha virt. eigenvalues -- 1.66058 1.66058 1.78289 1.78910 1.91055
Alpha virt. eigenvalues -- 1.91055 1.91282 1.91282 2.12084 2.16294
Alpha virt. eigenvalues -- 2.21788 2.21788 2.32391 2.32391
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A2U)--O (A1G)--O (A2U)--O (A1G)--O
Eigenvalues -- -68.77864 -68.77864 -6.13008 -6.12998 -4.23598
1 1 Si 1S 0.70770 0.70770 -0.18715 -0.18710 -0.00008
2 2S -0.00219 -0.00217 0.73024 0.73084 0.00021
3 3S 0.00048 0.00057 0.02433 0.02658 -0.00038
4 4S -0.00039 -0.00080 -0.01433 -0.02485 -0.00037
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 -0.00012 -0.00001 0.70294
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00001 0.00001 -0.00014 -0.00029 0.01368
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.00003 0.00015 -0.00132 0.00359 -0.00216
14 8D 0 -0.00004 -0.00003 -0.00052 -0.00006 -0.00016
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Si 1S 0.70770 -0.70770 -0.18715 0.18710 -0.00008
20 2S -0.00219 0.00217 0.73024 -0.73084 0.00021
21 3S 0.00048 -0.00057 0.02433 -0.02658 -0.00038
22 4S -0.00039 0.00080 -0.01433 0.02485 -0.00037
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.00012 -0.00001 -0.70294
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ -0.00001 0.00001 0.00014 -0.00029 -0.01368
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00003 0.00015 0.00132 0.00359 0.00216
32 8D 0 -0.00004 0.00003 -0.00052 0.00006 -0.00016
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 3 H 1S -0.00005 -0.00003 -0.00081 -0.00031 0.00024
38 2S 0.00009 0.00010 0.00324 0.00344 0.00007
39 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 3PY 0.00003 0.00003 0.00012 0.00011 -0.00020
41 3PZ 0.00001 0.00001 0.00006 -0.00002 -0.00003
42 4 H 1S -0.00005 -0.00003 -0.00081 -0.00031 0.00024
43 2S 0.00009 0.00010 0.00324 0.00344 0.00007
44 3PX -0.00003 -0.00003 -0.00010 -0.00010 0.00017
45 3PY -0.00002 -0.00002 -0.00006 -0.00006 0.00010
46 3PZ 0.00001 0.00001 0.00006 -0.00002 -0.00003
47 5 H 1S -0.00005 -0.00003 -0.00081 -0.00031 0.00024
48 2S 0.00009 0.00010 0.00324 0.00344 0.00007
49 3PX 0.00003 0.00003 0.00010 0.00010 -0.00017
50 3PY -0.00002 -0.00002 -0.00006 -0.00006 0.00010
51 3PZ 0.00001 0.00001 0.00006 -0.00002 -0.00003
52 6 H 1S -0.00005 0.00003 -0.00081 0.00031 0.00024
53 2S 0.00009 -0.00010 0.00324 -0.00344 0.00007
54 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 3PY -0.00003 0.00003 -0.00012 0.00011 0.00020
56 3PZ -0.00001 0.00001 -0.00006 -0.00002 0.00003
57 7 H 1S -0.00005 0.00003 -0.00081 0.00031 0.00024
58 2S 0.00009 -0.00010 0.00324 -0.00344 0.00007
59 3PX -0.00003 0.00003 -0.00010 0.00010 0.00017
60 3PY 0.00002 -0.00002 0.00006 -0.00006 -0.00010
61 3PZ -0.00001 0.00001 -0.00006 -0.00002 0.00003
62 8 H 1S -0.00005 0.00003 -0.00081 0.00031 0.00024
63 2S 0.00009 -0.00010 0.00324 -0.00344 0.00007
64 3PX 0.00003 -0.00003 0.00010 -0.00010 -0.00017
65 3PY 0.00002 -0.00002 0.00006 -0.00006 -0.00010
66 3PZ -0.00001 0.00001 -0.00006 -0.00002 0.00003
6 7 8 9 10
(EU)--O (EU)--O (EG)--O (EG)--O (A2U)--O
Eigenvalues -- -4.23585 -4.23585 -4.23577 -4.23577 -4.23534
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00003
2 2S 0.00000 0.00000 0.00000 0.00000 0.00013
3 3S 0.00000 0.00000 0.00000 0.00000 0.00052
4 4S 0.00000 0.00000 0.00000 0.00000 -0.00279
5 5PX 0.00000 0.70312 0.00000 0.70313 0.00000
6 5PY 0.70312 0.00000 0.70313 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.70321
8 6PX 0.00000 0.01336 0.00000 0.01348 0.00000
9 6PY 0.01336 0.00000 0.01348 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.01417
11 7PX 0.00000 -0.00243 0.00000 -0.00343 0.00000
12 7PY -0.00243 0.00000 -0.00343 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00157
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00112
15 8D+1 0.00000 -0.00004 0.00000 -0.00020 0.00000
16 8D-1 -0.00004 0.00000 -0.00020 0.00000 0.00000
17 8D+2 0.00008 0.00000 0.00015 0.00000 0.00000
18 8D-2 0.00000 0.00008 0.00000 0.00015 0.00000
19 2 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00003
20 2S 0.00000 0.00000 0.00000 0.00000 -0.00013
21 3S 0.00000 0.00000 0.00000 0.00000 -0.00052
22 4S 0.00000 0.00000 0.00000 0.00000 0.00279
23 5PX 0.00000 0.70312 0.00000 -0.70313 0.00000
24 5PY 0.70312 0.00000 -0.70313 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.00000 0.00000 0.70321
26 6PX 0.00000 0.01336 0.00000 -0.01348 0.00000
27 6PY 0.01336 0.00000 -0.01348 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.00000 0.00000 0.01417
29 7PX 0.00000 -0.00243 0.00000 0.00343 0.00000
30 7PY -0.00243 0.00000 0.00343 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00157
32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00112
33 8D+1 0.00000 0.00004 0.00000 -0.00020 0.00000
34 8D-1 0.00004 0.00000 -0.00020 0.00000 0.00000
35 8D+2 -0.00008 0.00000 0.00015 0.00000 0.00000
36 8D-2 0.00000 -0.00008 0.00000 0.00015 0.00000
37 3 H 1S 0.00061 0.00000 0.00072 0.00000 0.00009
38 2S 0.00098 0.00000 0.00110 0.00000 0.00078
39 3PX 0.00000 -0.00002 0.00000 0.00002 0.00000
40 3PY -0.00061 0.00000 -0.00063 0.00000 -0.00017
41 3PZ -0.00029 0.00000 -0.00017 0.00000 -0.00010
42 4 H 1S -0.00030 -0.00053 -0.00036 -0.00062 0.00009
43 2S -0.00049 -0.00085 -0.00055 -0.00095 0.00078
44 3PX -0.00026 -0.00046 -0.00028 -0.00047 0.00014
45 3PY -0.00016 -0.00026 -0.00014 -0.00028 0.00008
46 3PZ 0.00015 0.00025 0.00008 0.00014 -0.00010
47 5 H 1S -0.00030 0.00053 -0.00036 0.00062 0.00009
48 2S -0.00049 0.00085 -0.00055 0.00095 0.00078
49 3PX 0.00026 -0.00046 0.00028 -0.00047 -0.00014
50 3PY -0.00016 0.00026 -0.00014 0.00028 0.00008
51 3PZ 0.00015 -0.00025 0.00008 -0.00014 -0.00010
52 6 H 1S -0.00061 0.00000 0.00072 0.00000 -0.00009
53 2S -0.00098 0.00000 0.00110 0.00000 -0.00078
54 3PX 0.00000 -0.00002 0.00000 -0.00002 0.00000
55 3PY -0.00061 0.00000 0.00063 0.00000 -0.00017
56 3PZ -0.00029 0.00000 0.00017 0.00000 -0.00010
57 7 H 1S 0.00030 -0.00053 -0.00036 0.00062 -0.00009
58 2S 0.00049 -0.00085 -0.00055 0.00095 -0.00078
59 3PX 0.00026 -0.00046 -0.00028 0.00047 -0.00014
60 3PY -0.00016 0.00026 0.00014 -0.00028 0.00008
61 3PZ 0.00015 -0.00025 -0.00008 0.00014 -0.00010
62 8 H 1S 0.00030 0.00053 -0.00036 -0.00062 -0.00009
63 2S 0.00049 0.00085 -0.00055 -0.00095 -0.00078
64 3PX -0.00026 -0.00046 0.00028 0.00047 0.00014
65 3PY -0.00016 -0.00026 0.00014 0.00028 0.00008
66 3PZ 0.00015 0.00025 -0.00008 -0.00014 -0.00010
11 12 13 14 15
(A1G)--O (A2U)--O (EU)--O (EU)--O (EG)--O
Eigenvalues -- -0.75963 -0.68141 -0.49898 -0.49898 -0.47154
1 1 Si 1S 0.04144 0.03693 0.00000 0.00000 0.00000
2 2S -0.16798 -0.14996 0.00000 0.00000 0.00000
3 3S 0.30305 0.27209 0.00000 0.00000 0.00000
4 4S 0.18060 0.17761 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 -0.11524 0.00000 -0.11026
6 5PY 0.00000 0.00000 0.00000 -0.11524 0.00000
7 5PZ 0.01508 -0.04397 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.24078 0.00000 0.23239
9 6PY 0.00000 0.00000 0.00000 0.24078 0.00000
10 6PZ -0.03851 0.08676 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.11464 0.00000 0.11539
12 7PY 0.00000 0.00000 0.00000 0.11464 0.00000
13 7PZ -0.01495 0.02721 0.00000 0.00000 0.00000
14 8D 0 0.01775 -0.02709 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.02257 0.00000 0.04495
16 8D-1 0.00000 0.00000 0.00000 0.02257 0.00000
17 8D+2 0.00000 0.00000 0.00000 -0.05077 0.00000
18 8D-2 0.00000 0.00000 -0.05077 0.00000 -0.05598
19 2 Si 1S 0.04144 -0.03693 0.00000 0.00000 0.00000
20 2S -0.16798 0.14996 0.00000 0.00000 0.00000
21 3S 0.30305 -0.27209 0.00000 0.00000 0.00000
22 4S 0.18060 -0.17761 0.00000 0.00000 0.00000
23 5PX 0.00000 0.00000 -0.11524 0.00000 0.11026
24 5PY 0.00000 0.00000 0.00000 -0.11524 0.00000
25 5PZ -0.01508 -0.04397 0.00000 0.00000 0.00000
26 6PX 0.00000 0.00000 0.24078 0.00000 -0.23239
27 6PY 0.00000 0.00000 0.00000 0.24078 0.00000
28 6PZ 0.03851 0.08676 0.00000 0.00000 0.00000
29 7PX 0.00000 0.00000 0.11464 0.00000 -0.11539
30 7PY 0.00000 0.00000 0.00000 0.11464 0.00000
31 7PZ 0.01495 0.02721 0.00000 0.00000 0.00000
32 8D 0 0.01775 0.02709 0.00000 0.00000 0.00000
33 8D+1 0.00000 0.00000 -0.02257 0.00000 0.04495
34 8D-1 0.00000 0.00000 0.00000 -0.02257 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.05077 0.00000
36 8D-2 0.00000 0.00000 0.05077 0.00000 -0.05598
37 3 H 1S 0.11936 0.14816 0.00000 0.24778 0.00000
38 2S 0.03201 0.05294 0.00000 0.14210 0.00000
39 3PX 0.00000 0.00000 0.00353 0.00000 0.00327
40 3PY -0.01174 -0.01269 0.00000 -0.01240 0.00000
41 3PZ -0.00549 -0.00382 0.00000 -0.00524 0.00000
42 4 H 1S 0.11936 0.14816 -0.21459 -0.12389 -0.22689
43 2S 0.03201 0.05294 -0.12306 -0.07105 -0.14684
44 3PX 0.01017 0.01099 -0.00842 -0.00690 -0.00868
45 3PY 0.00587 0.00635 -0.00690 -0.00045 -0.00690
46 3PZ -0.00549 -0.00382 0.00454 0.00262 0.00613
47 5 H 1S 0.11936 0.14816 0.21459 -0.12389 0.22689
48 2S 0.03201 0.05294 0.12306 -0.07105 0.14684
49 3PX -0.01017 -0.01099 -0.00842 0.00690 -0.00868
50 3PY 0.00587 0.00635 0.00690 -0.00045 0.00690
51 3PZ -0.00549 -0.00382 -0.00454 0.00262 -0.00613
52 6 H 1S 0.11936 -0.14816 0.00000 -0.24778 0.00000
53 2S 0.03201 -0.05294 0.00000 -0.14210 0.00000
54 3PX 0.00000 0.00000 0.00353 0.00000 -0.00327
55 3PY 0.01174 -0.01269 0.00000 -0.01240 0.00000
56 3PZ 0.00549 -0.00382 0.00000 -0.00524 0.00000
57 7 H 1S 0.11936 -0.14816 -0.21459 0.12389 0.22689
58 2S 0.03201 -0.05294 -0.12306 0.07105 0.14684
59 3PX 0.01017 -0.01099 -0.00842 0.00690 0.00868
60 3PY -0.00587 0.00635 0.00690 -0.00045 -0.00690
61 3PZ 0.00549 -0.00382 -0.00454 0.00262 0.00613
62 8 H 1S 0.11936 -0.14816 0.21459 0.12389 -0.22689
63 2S 0.03201 -0.05294 0.12306 0.07105 -0.14684
64 3PX -0.01017 0.01099 -0.00842 -0.00690 0.00868
65 3PY -0.00587 0.00635 -0.00690 -0.00045 0.00690
66 3PZ 0.00549 -0.00382 0.00454 0.00262 -0.00613
16 17 18 19 20
(EG)--O (A1G)--O (EU)--V (EU)--V (A2U)--V
Eigenvalues -- -0.47154 -0.40468 0.14078 0.14078 0.14982
1 1 Si 1S 0.00000 -0.00809 0.00000 0.00000 0.02235
2 2S 0.00000 0.03383 0.00000 0.00000 -0.14057
3 3S 0.00000 -0.06418 0.00000 0.00000 0.09029
4 4S 0.00000 -0.10562 0.00000 0.00000 1.46674
5 5PX 0.00000 0.00000 -0.06103 0.00000 0.00000
6 5PY -0.11026 0.00000 0.00000 -0.06103 0.00000
7 5PZ 0.00000 -0.15491 0.00000 0.00000 0.08049
8 6PX 0.00000 0.00000 0.11781 0.00000 0.00000
9 6PY 0.23239 0.00000 0.00000 0.11781 0.00000
10 6PZ 0.00000 0.34459 0.00000 0.00000 -0.13255
11 7PX 0.00000 0.00000 0.87535 0.00000 0.00000
12 7PY 0.11539 0.00000 0.00000 0.87535 0.00000
13 7PZ 0.00000 0.19253 0.00000 0.00000 -1.38026
14 8D 0 0.00000 -0.08051 0.00000 0.00000 -0.04062
15 8D+1 0.00000 0.00000 -0.11236 0.00000 0.00000
16 8D-1 0.04495 0.00000 0.00000 -0.11236 0.00000
17 8D+2 -0.05598 0.00000 0.00000 0.05049 0.00000
18 8D-2 0.00000 0.00000 0.05049 0.00000 0.00000
19 2 Si 1S 0.00000 -0.00809 0.00000 0.00000 -0.02235
20 2S 0.00000 0.03383 0.00000 0.00000 0.14057
21 3S 0.00000 -0.06418 0.00000 0.00000 -0.09029
22 4S 0.00000 -0.10562 0.00000 0.00000 -1.46674
23 5PX 0.00000 0.00000 -0.06103 0.00000 0.00000
24 5PY 0.11026 0.00000 0.00000 -0.06103 0.00000
25 5PZ 0.00000 0.15491 0.00000 0.00000 0.08049
26 6PX 0.00000 0.00000 0.11781 0.00000 0.00000
27 6PY -0.23239 0.00000 0.00000 0.11781 0.00000
28 6PZ 0.00000 -0.34459 0.00000 0.00000 -0.13255
29 7PX 0.00000 0.00000 0.87535 0.00000 0.00000
30 7PY -0.11539 0.00000 0.00000 0.87535 0.00000
31 7PZ 0.00000 -0.19253 0.00000 0.00000 -1.38026
32 8D 0 0.00000 -0.08051 0.00000 0.00000 0.04062
33 8D+1 0.00000 0.00000 0.11236 0.00000 0.00000
34 8D-1 0.04495 0.00000 0.00000 0.11236 0.00000
35 8D+2 -0.05598 0.00000 0.00000 -0.05049 0.00000
36 8D-2 0.00000 0.00000 -0.05049 0.00000 0.00000
37 3 H 1S 0.26200 0.10527 0.00000 -0.14347 0.00674
38 2S 0.16956 0.09104 0.00000 -0.80664 -0.10384
39 3PX 0.00000 0.00000 0.00869 0.00000 0.00000
40 3PY -0.01267 -0.00605 0.00000 0.00985 -0.00120
41 3PZ -0.00708 0.00353 0.00000 -0.00453 -0.00889
42 4 H 1S -0.13100 0.10527 0.12425 0.07174 0.00674
43 2S -0.08478 0.09104 0.69857 0.40332 -0.10384
44 3PX -0.00690 0.00524 0.00956 0.00050 0.00104
45 3PY -0.00071 0.00303 0.00050 0.00898 0.00060
46 3PZ 0.00354 0.00353 0.00392 0.00226 -0.00889
47 5 H 1S -0.13100 0.10527 -0.12425 0.07174 0.00674
48 2S -0.08478 0.09104 -0.69857 0.40332 -0.10384
49 3PX 0.00690 -0.00524 0.00956 -0.00050 -0.00104
50 3PY -0.00071 0.00303 -0.00050 0.00898 0.00060
51 3PZ 0.00354 0.00353 -0.00392 0.00226 -0.00889
52 6 H 1S 0.26200 0.10527 0.00000 0.14347 -0.00674
53 2S 0.16956 0.09104 0.00000 0.80664 0.10384
54 3PX 0.00000 0.00000 0.00869 0.00000 0.00000
55 3PY 0.01267 0.00605 0.00000 0.00985 -0.00120
56 3PZ 0.00708 -0.00353 0.00000 -0.00453 -0.00889
57 7 H 1S -0.13100 0.10527 0.12425 -0.07174 -0.00674
58 2S -0.08478 0.09104 0.69857 -0.40332 0.10384
59 3PX -0.00690 0.00524 0.00956 -0.00050 -0.00104
60 3PY 0.00071 -0.00303 -0.00050 0.00898 0.00060
61 3PZ -0.00354 -0.00353 -0.00392 0.00226 -0.00889
62 8 H 1S -0.13100 0.10527 -0.12425 -0.07174 -0.00674
63 2S -0.08478 0.09104 -0.69857 -0.40332 0.10384
64 3PX 0.00690 -0.00524 0.00956 0.00050 0.00104
65 3PY 0.00071 -0.00303 0.00050 0.00898 0.00060
66 3PZ -0.00354 -0.00353 0.00392 0.00226 -0.00889
21 22 23 24 25
(A1G)--V (EG)--V (EG)--V (A2U)--V (A1G)--V
Eigenvalues -- 0.17780 0.19369 0.19369 0.22401 0.35268
1 1 Si 1S 0.02532 0.00000 0.00000 0.02628 0.02285
2 2S -0.10359 0.00000 0.00000 -0.15599 -0.00833
3 3S 0.22606 0.00000 0.00000 0.13382 0.39008
4 4S 1.49802 0.00000 0.00000 1.88841 -0.02526
5 5PX 0.00000 -0.06452 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 -0.06452 0.00000 0.00000
7 5PZ -0.02506 0.00000 0.00000 -0.04599 -0.10995
8 6PX 0.00000 0.09941 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.09941 0.00000 0.00000
10 6PZ -0.00535 0.00000 0.00000 0.12166 0.53616
11 7PX 0.00000 1.73298 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 1.73298 0.00000 0.00000
13 7PZ 0.79764 0.00000 0.00000 0.64193 -0.51663
14 8D 0 0.08871 0.00000 0.00000 0.03778 -0.23088
15 8D+1 0.00000 0.04339 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.04339 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.08157 0.00000 0.00000
18 8D-2 0.00000 0.08157 0.00000 0.00000 0.00000
19 2 Si 1S 0.02532 0.00000 0.00000 -0.02628 0.02285
20 2S -0.10359 0.00000 0.00000 0.15599 -0.00833
21 3S 0.22606 0.00000 0.00000 -0.13382 0.39008
22 4S 1.49802 0.00000 0.00000 -1.88841 -0.02526
23 5PX 0.00000 0.06452 0.00000 0.00000 0.00000
24 5PY 0.00000 0.00000 0.06452 0.00000 0.00000
25 5PZ 0.02506 0.00000 0.00000 -0.04599 0.10995
26 6PX 0.00000 -0.09941 0.00000 0.00000 0.00000
27 6PY 0.00000 0.00000 -0.09941 0.00000 0.00000
28 6PZ 0.00535 0.00000 0.00000 0.12166 -0.53616
29 7PX 0.00000 -1.73298 0.00000 0.00000 0.00000
30 7PY 0.00000 0.00000 -1.73298 0.00000 0.00000
31 7PZ -0.79764 0.00000 0.00000 0.64193 0.51663
32 8D 0 0.08871 0.00000 0.00000 -0.03778 -0.23088
33 8D+1 0.00000 0.04339 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.04339 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.08157 0.00000 0.00000
36 8D-2 0.00000 0.08157 0.00000 0.00000 0.00000
37 3 H 1S -0.03300 0.00000 -0.04794 -0.05729 0.12428
38 2S -0.79491 0.00000 -1.24572 -0.97940 -0.31339
39 3PX 0.00000 0.01157 0.00000 0.00000 0.00000
40 3PY -0.00042 0.00000 0.00905 -0.00080 -0.00254
41 3PZ 0.00739 0.00000 0.01121 0.00765 -0.00572
42 4 H 1S -0.03300 0.04152 0.02397 -0.05729 0.12428
43 2S -0.79491 1.07883 0.62286 -0.97940 -0.31339
44 3PX 0.00037 0.00968 -0.00109 0.00069 0.00220
45 3PY 0.00021 -0.00109 0.01094 0.00040 0.00127
46 3PZ 0.00739 -0.00971 -0.00561 0.00765 -0.00572
47 5 H 1S -0.03300 -0.04152 0.02397 -0.05729 0.12428
48 2S -0.79491 -1.07883 0.62286 -0.97940 -0.31339
49 3PX -0.00037 0.00968 0.00109 -0.00069 -0.00220
50 3PY 0.00021 0.00109 0.01094 0.00040 0.00127
51 3PZ 0.00739 0.00971 -0.00561 0.00765 -0.00572
52 6 H 1S -0.03300 0.00000 -0.04794 0.05729 0.12428
53 2S -0.79491 0.00000 -1.24572 0.97940 -0.31339
54 3PX 0.00000 -0.01157 0.00000 0.00000 0.00000
55 3PY 0.00042 0.00000 -0.00905 -0.00080 0.00254
56 3PZ -0.00739 0.00000 -0.01121 0.00765 0.00572
57 7 H 1S -0.03300 -0.04152 0.02397 0.05729 0.12428
58 2S -0.79491 -1.07883 0.62286 0.97940 -0.31339
59 3PX 0.00037 -0.00968 -0.00109 -0.00069 0.00220
60 3PY -0.00021 -0.00109 -0.01094 0.00040 -0.00127
61 3PZ -0.00739 -0.00971 0.00561 0.00765 0.00572
62 8 H 1S -0.03300 0.04152 0.02397 0.05729 0.12428
63 2S -0.79491 1.07883 0.62286 0.97940 -0.31339
64 3PX -0.00037 -0.00968 0.00109 0.00069 -0.00220
65 3PY -0.00021 0.00109 -0.01094 0.00040 -0.00127
66 3PZ -0.00739 0.00971 0.00561 0.00765 0.00572
26 27 28 29 30
(EU)--V (EU)--V (EG)--V (EG)--V (EU)--V
Eigenvalues -- 0.40276 0.40276 0.43561 0.43561 0.46388
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 5PX -0.15855 0.00000 -0.14773 0.00000 -0.01428
6 5PY 0.00000 -0.15855 0.00000 -0.14773 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.70214 0.00000 0.67731 0.00000 0.03404
9 6PY 0.00000 0.70214 0.00000 0.67731 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX -0.27196 0.00000 -0.44233 0.00000 0.52106
12 7PY 0.00000 -0.27196 0.00000 -0.44233 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 -0.00922 0.00000 0.05202 0.00000 0.59225
16 8D-1 0.00000 -0.00922 0.00000 0.05202 0.00000
17 8D+2 0.00000 -0.15745 0.00000 -0.24194 0.00000
18 8D-2 -0.15745 0.00000 -0.24194 0.00000 0.22230
19 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
20 2S 0.00000 0.00000 0.00000 0.00000 0.00000
21 3S 0.00000 0.00000 0.00000 0.00000 0.00000
22 4S 0.00000 0.00000 0.00000 0.00000 0.00000
23 5PX -0.15855 0.00000 0.14773 0.00000 -0.01428
24 5PY 0.00000 -0.15855 0.00000 0.14773 0.00000
25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 6PX 0.70214 0.00000 -0.67731 0.00000 0.03404
27 6PY 0.00000 0.70214 0.00000 -0.67731 0.00000
28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
29 7PX -0.27196 0.00000 0.44233 0.00000 0.52106
30 7PY 0.00000 -0.27196 0.00000 0.44233 0.00000
31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 8D+1 0.00922 0.00000 0.05202 0.00000 -0.59225
34 8D-1 0.00000 0.00922 0.00000 0.05202 0.00000
35 8D+2 0.00000 0.15745 0.00000 -0.24194 0.00000
36 8D-2 0.15745 0.00000 -0.24194 0.00000 -0.22230
37 3 H 1S 0.00000 0.21497 0.00000 0.20747 0.00000
38 2S 0.00000 -0.59038 0.00000 -0.59552 0.00000
39 3PX 0.00435 0.00000 -0.00010 0.00000 0.03402
40 3PY 0.00000 -0.00180 0.00000 0.00766 0.00000
41 3PZ 0.00000 0.00084 0.00000 -0.01233 0.00000
42 4 H 1S -0.18617 -0.10749 -0.17967 -0.10373 -0.03921
43 2S 0.51128 0.29519 0.51574 0.29776 0.53745
44 3PX -0.00026 -0.00266 0.00572 0.00336 0.01445
45 3PY -0.00266 0.00281 0.00336 0.00184 -0.01130
46 3PZ -0.00073 -0.00042 0.01068 0.00616 -0.01794
47 5 H 1S 0.18617 -0.10749 0.17967 -0.10373 0.03921
48 2S -0.51128 0.29519 -0.51574 0.29776 -0.53745
49 3PX -0.00026 0.00266 0.00572 -0.00336 0.01445
50 3PY 0.00266 0.00281 -0.00336 0.00184 0.01130
51 3PZ 0.00073 -0.00042 -0.01068 0.00616 0.01794
52 6 H 1S 0.00000 -0.21497 0.00000 0.20747 0.00000
53 2S 0.00000 0.59038 0.00000 -0.59552 0.00000
54 3PX 0.00435 0.00000 0.00010 0.00000 0.03402
55 3PY 0.00000 -0.00180 0.00000 -0.00766 0.00000
56 3PZ 0.00000 0.00084 0.00000 0.01233 0.00000
57 7 H 1S -0.18617 0.10749 0.17967 -0.10373 -0.03921
58 2S 0.51128 -0.29519 -0.51574 0.29776 0.53745
59 3PX -0.00026 0.00266 -0.00572 0.00336 0.01445
60 3PY 0.00266 0.00281 0.00336 -0.00184 0.01130
61 3PZ 0.00073 -0.00042 0.01068 -0.00616 0.01794
62 8 H 1S 0.18617 0.10749 -0.17967 -0.10373 0.03921
63 2S -0.51128 -0.29519 0.51574 0.29776 -0.53745
64 3PX -0.00026 -0.00266 -0.00572 -0.00336 0.01445
65 3PY -0.00266 0.00281 -0.00336 -0.00184 -0.01130
66 3PZ -0.00073 -0.00042 -0.01068 -0.00616 -0.01794
31 32 33 34 35
(EU)--V (A2U)--V (A1G)--V (EU)--V (EU)--V
Eigenvalues -- 0.46388 0.48032 0.52396 0.62129 0.62129
1 1 Si 1S 0.00000 0.01168 -0.03998 0.00000 0.00000
2 2S 0.00000 -0.03125 -0.24006 0.00000 0.00000
3 3S 0.00000 0.13573 -1.22766 0.00000 0.00000
4 4S 0.00000 -0.52126 2.62856 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.10768 0.00000
6 5PY 0.01428 0.00000 0.00000 0.00000 -0.10768
7 5PZ 0.00000 0.19425 -0.07996 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 -0.45400 0.00000
9 6PY -0.03404 0.00000 0.00000 0.00000 0.45400
10 6PZ 0.00000 -0.77096 0.39139 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 1.24637 0.00000
12 7PY -0.52106 0.00000 0.00000 0.00000 -1.24637
13 7PZ 0.00000 1.39995 0.23452 0.00000 0.00000
14 8D 0 0.00000 -0.29959 -0.17354 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.25778 0.00000
16 8D-1 -0.59225 0.00000 0.00000 0.00000 -0.25778
17 8D+2 -0.22230 0.00000 0.00000 0.00000 0.61789
18 8D-2 0.00000 0.00000 0.00000 -0.61789 0.00000
19 2 Si 1S 0.00000 -0.01168 -0.03998 0.00000 0.00000
20 2S 0.00000 0.03125 -0.24006 0.00000 0.00000
21 3S 0.00000 -0.13573 -1.22766 0.00000 0.00000
22 4S 0.00000 0.52126 2.62856 0.00000 0.00000
23 5PX 0.00000 0.00000 0.00000 0.10768 0.00000
24 5PY 0.01428 0.00000 0.00000 0.00000 -0.10768
25 5PZ 0.00000 0.19425 0.07996 0.00000 0.00000
26 6PX 0.00000 0.00000 0.00000 -0.45400 0.00000
27 6PY -0.03404 0.00000 0.00000 0.00000 0.45400
28 6PZ 0.00000 -0.77096 -0.39139 0.00000 0.00000
29 7PX 0.00000 0.00000 0.00000 1.24637 0.00000
30 7PY -0.52106 0.00000 0.00000 0.00000 -1.24637
31 7PZ 0.00000 1.39995 -0.23452 0.00000 0.00000
32 8D 0 0.00000 0.29959 -0.17354 0.00000 0.00000
33 8D+1 0.00000 0.00000 0.00000 -0.25778 0.00000
34 8D-1 0.59225 0.00000 0.00000 0.00000 0.25778
35 8D+2 0.22230 0.00000 0.00000 0.00000 -0.61789
36 8D-2 0.00000 0.00000 0.00000 0.61789 0.00000
37 3 H 1S -0.04527 -0.18131 -0.23356 0.00000 -0.20440
38 2S 0.62060 -0.10367 -0.65283 0.00000 1.36168
39 3PX 0.00000 0.00000 0.00000 -0.02796 0.00000
40 3PY -0.00793 0.01716 0.00884 0.00000 -0.06329
41 3PZ -0.02071 -0.01479 0.00343 0.00000 0.00401
42 4 H 1S 0.02264 -0.18131 -0.23356 -0.17701 0.10220
43 2S -0.31030 -0.10367 -0.65283 1.17925 -0.68084
44 3PX 0.01130 -0.01486 -0.00765 0.04048 -0.03951
45 3PY -0.02750 -0.00858 -0.00442 0.03951 0.00515
46 3PZ 0.01036 -0.01479 0.00343 0.00348 -0.00201
47 5 H 1S 0.02264 -0.18131 -0.23356 0.17701 0.10220
48 2S -0.31030 -0.10367 -0.65283 -1.17925 -0.68084
49 3PX -0.01130 0.01486 0.00765 0.04048 0.03951
50 3PY -0.02750 -0.00858 -0.00442 -0.03951 0.00515
51 3PZ 0.01036 -0.01479 0.00343 -0.00348 -0.00201
52 6 H 1S 0.04527 0.18131 -0.23356 0.00000 0.20440
53 2S -0.62060 0.10367 -0.65283 0.00000 -1.36168
54 3PX 0.00000 0.00000 0.00000 -0.02796 0.00000
55 3PY -0.00793 0.01716 -0.00884 0.00000 -0.06329
56 3PZ -0.02071 -0.01479 -0.00343 0.00000 0.00401
57 7 H 1S -0.02264 0.18131 -0.23356 -0.17701 -0.10220
58 2S 0.31030 0.10367 -0.65283 1.17925 0.68084
59 3PX -0.01130 0.01486 -0.00765 0.04048 0.03951
60 3PY -0.02750 -0.00858 0.00442 -0.03951 0.00515
61 3PZ 0.01036 -0.01479 -0.00343 -0.00348 -0.00201
62 8 H 1S -0.02264 0.18131 -0.23356 0.17701 -0.10220
63 2S 0.31030 0.10367 -0.65283 -1.17925 0.68084
64 3PX 0.01130 -0.01486 0.00765 0.04048 -0.03951
65 3PY -0.02750 -0.00858 0.00442 0.03951 0.00515
66 3PZ 0.01036 -0.01479 -0.00343 0.00348 -0.00201
36 37 38 39 40
(EG)--V (EG)--V (A1G)--V (EG)--V (EG)--V
Eigenvalues -- 0.62155 0.62155 0.67300 0.69014 0.69014
1 1 Si 1S 0.00000 0.00000 -0.02209 0.00000 0.00000
2 2S 0.00000 0.00000 -0.07513 0.00000 0.00000
3 3S 0.00000 0.00000 -0.54321 0.00000 0.00000
4 4S 0.00000 0.00000 2.15500 0.00000 0.00000
5 5PX 0.00000 0.13985 0.00000 -0.01545 0.00000
6 5PY 0.13985 0.00000 0.00000 0.00000 -0.01545
7 5PZ 0.00000 0.00000 0.13332 0.00000 0.00000
8 6PX 0.00000 -0.58626 0.00000 -0.03487 0.00000
9 6PY -0.58626 0.00000 0.00000 0.00000 -0.03487
10 6PZ 0.00000 0.00000 -0.64604 0.00000 0.00000
11 7PX 0.00000 1.82073 0.00000 0.85857 0.00000
12 7PY 1.82073 0.00000 0.00000 0.00000 0.85857
13 7PZ 0.00000 0.00000 1.00890 0.00000 0.00000
14 8D 0 0.00000 0.00000 -0.52340 0.00000 0.00000
15 8D+1 0.00000 0.27051 0.00000 -0.67937 0.00000
16 8D-1 0.27051 0.00000 0.00000 0.00000 -0.67937
17 8D+2 -0.59546 0.00000 0.00000 0.00000 -0.36423
18 8D-2 0.00000 -0.59546 0.00000 -0.36423 0.00000
19 2 Si 1S 0.00000 0.00000 -0.02209 0.00000 0.00000
20 2S 0.00000 0.00000 -0.07513 0.00000 0.00000
21 3S 0.00000 0.00000 -0.54321 0.00000 0.00000
22 4S 0.00000 0.00000 2.15500 0.00000 0.00000
23 5PX 0.00000 -0.13985 0.00000 0.01545 0.00000
24 5PY -0.13985 0.00000 0.00000 0.00000 0.01545
25 5PZ 0.00000 0.00000 -0.13332 0.00000 0.00000
26 6PX 0.00000 0.58626 0.00000 0.03487 0.00000
27 6PY 0.58626 0.00000 0.00000 0.00000 0.03487
28 6PZ 0.00000 0.00000 0.64604 0.00000 0.00000
29 7PX 0.00000 -1.82073 0.00000 -0.85857 0.00000
30 7PY -1.82073 0.00000 0.00000 0.00000 -0.85857
31 7PZ 0.00000 0.00000 -1.00890 0.00000 0.00000
32 8D 0 0.00000 0.00000 -0.52340 0.00000 0.00000
33 8D+1 0.00000 0.27051 0.00000 -0.67937 0.00000
34 8D-1 0.27051 0.00000 0.00000 0.00000 -0.67937
35 8D+2 -0.59546 0.00000 0.00000 0.00000 -0.36423
36 8D-2 0.00000 -0.59546 0.00000 -0.36423 0.00000
37 3 H 1S 0.18351 0.00000 0.21261 0.00000 -0.14398
38 2S -1.40148 0.00000 -0.90056 0.00000 -0.28878
39 3PX 0.00000 -0.01812 0.00000 -0.01147 0.00000
40 3PY 0.06025 0.00000 0.03178 0.00000 0.01783
41 3PZ 0.04548 0.00000 -0.01203 0.00000 -0.07519
42 4 H 1S -0.09176 -0.15893 0.21261 0.12469 0.07199
43 2S 0.70074 1.21371 -0.90056 0.25009 0.14439
44 3PX 0.03394 0.04066 -0.02752 0.01050 0.01269
45 3PY 0.00147 0.03394 -0.01589 0.01269 -0.00415
46 3PZ -0.02274 -0.03939 -0.01203 0.06512 0.03760
47 5 H 1S -0.09176 0.15893 0.21261 -0.12469 0.07199
48 2S 0.70074 -1.21371 -0.90056 -0.25009 0.14439
49 3PX -0.03394 0.04066 0.02752 0.01050 -0.01269
50 3PY 0.00147 -0.03394 -0.01589 -0.01269 -0.00415
51 3PZ -0.02274 0.03939 -0.01203 -0.06512 0.03760
52 6 H 1S 0.18351 0.00000 0.21261 0.00000 -0.14398
53 2S -1.40148 0.00000 -0.90056 0.00000 -0.28878
54 3PX 0.00000 0.01812 0.00000 0.01147 0.00000
55 3PY -0.06025 0.00000 -0.03178 0.00000 -0.01783
56 3PZ -0.04548 0.00000 0.01203 0.00000 0.07519
57 7 H 1S -0.09176 0.15893 0.21261 -0.12469 0.07199
58 2S 0.70074 -1.21371 -0.90056 -0.25009 0.14439
59 3PX 0.03394 -0.04066 -0.02752 -0.01050 0.01269
60 3PY -0.00147 0.03394 0.01589 0.01269 0.00415
61 3PZ 0.02274 -0.03939 0.01203 0.06512 -0.03760
62 8 H 1S -0.09176 -0.15893 0.21261 0.12469 0.07199
63 2S 0.70074 1.21371 -0.90056 0.25009 0.14439
64 3PX -0.03394 -0.04066 0.02752 -0.01050 -0.01269
65 3PY -0.00147 -0.03394 0.01589 -0.01269 0.00415
66 3PZ 0.02274 0.03939 0.01203 -0.06512 -0.03760
41 42 43 44 45
(A2U)--V (A2U)--V (A1G)--V (EG)--V (EG)--V
Eigenvalues -- 0.72031 0.75863 0.90851 1.08658 1.08658
1 1 Si 1S -0.05989 -0.04930 -0.04905 0.00000 0.00000
2 2S -0.16259 -0.40612 -0.07018 0.00000 0.00000
3 3S -1.41864 -1.73452 -1.04950 0.00000 0.00000
4 4S 3.65562 5.04860 1.65835 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 -0.08628 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.08628
7 5PZ 0.00407 -0.04639 -0.02389 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.31596 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 -0.31596
10 6PZ -0.01706 0.19482 0.27050 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.05322 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.05322
13 7PZ 0.45078 -1.77234 -0.05542 0.00000 0.00000
14 8D 0 -0.44319 0.31736 0.41555 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.48709 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.48709
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.50731
18 8D-2 0.00000 0.00000 0.00000 -0.50731 0.00000
19 2 Si 1S 0.05989 0.04930 -0.04905 0.00000 0.00000
20 2S 0.16259 0.40612 -0.07018 0.00000 0.00000
21 3S 1.41864 1.73452 -1.04950 0.00000 0.00000
22 4S -3.65562 -5.04860 1.65835 0.00000 0.00000
23 5PX 0.00000 0.00000 0.00000 0.08628 0.00000
24 5PY 0.00000 0.00000 0.00000 0.00000 -0.08628
25 5PZ 0.00407 -0.04639 0.02389 0.00000 0.00000
26 6PX 0.00000 0.00000 0.00000 -0.31596 0.00000
27 6PY 0.00000 0.00000 0.00000 0.00000 0.31596
28 6PZ -0.01706 0.19482 -0.27050 0.00000 0.00000
29 7PX 0.00000 0.00000 0.00000 -0.05322 0.00000
30 7PY 0.00000 0.00000 0.00000 0.00000 0.05322
31 7PZ 0.45078 -1.77234 0.05542 0.00000 0.00000
32 8D 0 0.44319 -0.31736 0.41555 0.00000 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.48709 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 -0.48709
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.50731
36 8D-2 0.00000 0.00000 0.00000 -0.50731 0.00000
37 3 H 1S 0.30869 -0.33932 0.46238 0.00000 0.84876
38 2S -1.23770 -0.29996 -0.71652 0.00000 -0.37173
39 3PX 0.00000 0.00000 0.00000 0.01417 0.00000
40 3PY 0.03736 -0.00032 0.02689 0.00000 0.06103
41 3PZ 0.01000 0.00142 0.02313 0.00000 -0.01137
42 4 H 1S 0.30869 -0.33932 0.46238 0.73504 -0.42438
43 2S -1.23770 -0.29996 -0.71652 -0.32193 0.18587
44 3PX -0.03236 0.00028 -0.02329 -0.04223 0.03256
45 3PY -0.01868 0.00016 -0.01345 -0.03256 0.00463
46 3PZ 0.01000 0.00142 0.02313 -0.00984 0.00568
47 5 H 1S 0.30869 -0.33932 0.46238 -0.73504 -0.42438
48 2S -1.23770 -0.29996 -0.71652 0.32193 0.18587
49 3PX 0.03236 -0.00028 0.02329 -0.04223 -0.03256
50 3PY -0.01868 0.00016 -0.01345 0.03256 0.00463
51 3PZ 0.01000 0.00142 0.02313 0.00984 0.00568
52 6 H 1S -0.30869 0.33932 0.46238 0.00000 0.84876
53 2S 1.23770 0.29996 -0.71652 0.00000 -0.37173
54 3PX 0.00000 0.00000 0.00000 -0.01417 0.00000
55 3PY 0.03736 -0.00032 -0.02689 0.00000 -0.06103
56 3PZ 0.01000 0.00142 -0.02313 0.00000 0.01137
57 7 H 1S -0.30869 0.33932 0.46238 -0.73504 -0.42438
58 2S 1.23770 0.29996 -0.71652 0.32193 0.18587
59 3PX 0.03236 -0.00028 -0.02329 0.04223 0.03256
60 3PY -0.01868 0.00016 0.01345 -0.03256 -0.00463
61 3PZ 0.01000 0.00142 -0.02313 -0.00984 -0.00568
62 8 H 1S -0.30869 0.33932 0.46238 0.73504 -0.42438
63 2S 1.23770 0.29996 -0.71652 -0.32193 0.18587
64 3PX -0.03236 0.00028 0.02329 0.04223 -0.03256
65 3PY -0.01868 0.00016 0.01345 0.03256 -0.00463
66 3PZ 0.01000 0.00142 -0.02313 0.00984 -0.00568
46 47 48 49 50
(A2U)--V (EU)--V (EU)--V (A1U)--V (A2G)--V
Eigenvalues -- 1.12794 1.17907 1.17907 1.48308 1.48319
1 1 Si 1S -0.01498 0.00000 0.00000 0.00000 0.00000
2 2S -0.20163 0.00000 0.00000 0.00000 0.00000
3 3S -0.67582 0.00000 0.00000 0.00000 0.00000
4 4S 2.99204 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 -0.09747 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.09747 0.00000 0.00000
7 5PZ 0.17205 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.35745 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 -0.35745 0.00000 0.00000
10 6PZ -0.74966 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 -0.08353 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.08353 0.00000 0.00000
13 7PZ -0.99960 0.00000 0.00000 0.00000 0.00000
14 8D 0 1.11486 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.33539 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 -0.33539 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.51453 0.00000 0.00000
18 8D-2 0.00000 -0.51453 0.00000 0.00000 0.00000
19 2 Si 1S 0.01498 0.00000 0.00000 0.00000 0.00000
20 2S 0.20163 0.00000 0.00000 0.00000 0.00000
21 3S 0.67582 0.00000 0.00000 0.00000 0.00000
22 4S -2.99204 0.00000 0.00000 0.00000 0.00000
23 5PX 0.00000 -0.09747 0.00000 0.00000 0.00000
24 5PY 0.00000 0.00000 0.09747 0.00000 0.00000
25 5PZ 0.17205 0.00000 0.00000 0.00000 0.00000
26 6PX 0.00000 0.35745 0.00000 0.00000 0.00000
27 6PY 0.00000 0.00000 -0.35745 0.00000 0.00000
28 6PZ -0.74966 0.00000 0.00000 0.00000 0.00000
29 7PX 0.00000 -0.08353 0.00000 0.00000 0.00000
30 7PY 0.00000 0.00000 0.08353 0.00000 0.00000
31 7PZ -0.99960 0.00000 0.00000 0.00000 0.00000
32 8D 0 -1.11486 0.00000 0.00000 0.00000 0.00000
33 8D+1 0.00000 -0.33539 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.33539 0.00000 0.00000
35 8D+2 0.00000 0.00000 -0.51453 0.00000 0.00000
36 8D-2 0.00000 0.51453 0.00000 0.00000 0.00000
37 3 H 1S 0.32200 0.00000 0.83526 0.00000 0.00000
38 2S -0.46226 0.00000 -0.51354 0.00000 0.00000
39 3PX 0.00000 -0.05119 0.00000 0.40918 0.40918
40 3PY 0.03055 0.00000 0.11050 0.00000 0.00000
41 3PZ 0.01295 0.00000 0.03236 0.00000 0.00000
42 4 H 1S 0.32200 0.72336 -0.41763 0.00000 0.00000
43 2S -0.46226 -0.44474 0.25677 0.00000 0.00000
44 3PX -0.02646 -0.09568 0.02568 -0.20459 -0.20459
45 3PY -0.01528 -0.02568 0.06602 0.35436 0.35436
46 3PZ 0.01295 0.02802 -0.01618 0.00000 0.00000
47 5 H 1S 0.32200 -0.72336 -0.41763 0.00000 0.00000
48 2S -0.46226 0.44474 0.25677 0.00000 0.00000
49 3PX 0.02646 -0.09568 -0.02568 -0.20459 -0.20459
50 3PY -0.01528 0.02568 0.06602 -0.35436 -0.35436
51 3PZ 0.01295 -0.02802 -0.01618 0.00000 0.00000
52 6 H 1S -0.32200 0.00000 -0.83526 0.00000 0.00000
53 2S 0.46226 0.00000 0.51354 0.00000 0.00000
54 3PX 0.00000 -0.05119 0.00000 0.40918 -0.40918
55 3PY 0.03055 0.00000 0.11050 0.00000 0.00000
56 3PZ 0.01295 0.00000 0.03236 0.00000 0.00000
57 7 H 1S -0.32200 0.72336 0.41763 0.00000 0.00000
58 2S 0.46226 -0.44474 -0.25677 0.00000 0.00000
59 3PX 0.02646 -0.09568 -0.02568 -0.20459 0.20459
60 3PY -0.01528 0.02568 0.06602 -0.35436 0.35436
61 3PZ 0.01295 -0.02802 -0.01618 0.00000 0.00000
62 8 H 1S -0.32200 -0.72336 0.41763 0.00000 0.00000
63 2S 0.46226 0.44474 -0.25677 0.00000 0.00000
64 3PX -0.02646 -0.09568 0.02568 -0.20459 0.20459
65 3PY -0.01528 -0.02568 0.06602 0.35436 -0.35436
66 3PZ 0.01295 0.02802 -0.01618 0.00000 0.00000
51 52 53 54 55
(EU)--V (EU)--V (EG)--V (EG)--V (A2U)--V
Eigenvalues -- 1.57876 1.57876 1.66058 1.66058 1.78289
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00014
2 2S 0.00000 0.00000 0.00000 0.00000 -0.03408
3 3S 0.00000 0.00000 0.00000 0.00000 -0.05981
4 4S 0.00000 0.00000 0.00000 0.00000 0.40936
5 5PX -0.00831 0.00000 0.00000 -0.01538 0.00000
6 5PY 0.00000 0.00831 -0.01538 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.02008
8 6PX 0.06918 0.00000 0.00000 -0.00954 0.00000
9 6PY 0.00000 -0.06918 -0.00954 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00591
11 7PX -0.21536 0.00000 0.00000 0.44546 0.00000
12 7PY 0.00000 0.21536 0.44546 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.40773
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.31994
15 8D+1 0.14640 0.00000 0.00000 -0.32137 0.00000
16 8D-1 0.00000 -0.14640 -0.32137 0.00000 0.00000
17 8D+2 0.00000 0.05301 0.11948 0.00000 0.00000
18 8D-2 -0.05301 0.00000 0.00000 0.11948 0.00000
19 2 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00014
20 2S 0.00000 0.00000 0.00000 0.00000 0.03408
21 3S 0.00000 0.00000 0.00000 0.00000 0.05981
22 4S 0.00000 0.00000 0.00000 0.00000 -0.40936
23 5PX -0.00831 0.00000 0.00000 0.01538 0.00000
24 5PY 0.00000 0.00831 0.01538 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.00000 0.00000 0.02008
26 6PX 0.06918 0.00000 0.00000 0.00954 0.00000
27 6PY 0.00000 -0.06918 0.00954 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00591
29 7PX -0.21536 0.00000 0.00000 -0.44546 0.00000
30 7PY 0.00000 0.21536 -0.44546 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.40773
32 8D 0 0.00000 0.00000 0.00000 0.00000 0.31994
33 8D+1 -0.14640 0.00000 0.00000 -0.32137 0.00000
34 8D-1 0.00000 0.14640 -0.32137 0.00000 0.00000
35 8D+2 0.00000 -0.05301 0.11948 0.00000 0.00000
36 8D-2 0.05301 0.00000 0.00000 0.11948 0.00000
37 3 H 1S 0.00000 0.11094 0.07926 0.00000 -0.06233
38 2S 0.00000 -0.19971 -0.18543 0.00000 0.02075
39 3PX 0.22988 0.00000 0.00000 -0.41306 0.00000
40 3PY 0.00000 -0.23317 -0.23423 0.00000 -0.08759
41 3PZ 0.00000 0.50125 0.39377 0.00000 0.45009
42 4 H 1S 0.09608 -0.05547 -0.03963 -0.06864 -0.06233
43 2S -0.17295 0.09985 0.09272 0.16059 0.02075
44 3PX 0.23235 -0.00142 0.07744 -0.27894 0.07585
45 3PY 0.00142 -0.23070 -0.36836 0.07744 0.04379
46 3PZ 0.43410 -0.25063 -0.19688 -0.34101 0.45009
47 5 H 1S -0.09608 -0.05547 -0.03963 0.06864 -0.06233
48 2S 0.17295 0.09985 0.09272 -0.16059 0.02075
49 3PX 0.23235 0.00142 -0.07744 -0.27894 -0.07585
50 3PY -0.00142 -0.23070 -0.36836 -0.07744 0.04379
51 3PZ -0.43410 -0.25063 -0.19688 0.34101 0.45009
52 6 H 1S 0.00000 -0.11094 0.07926 0.00000 0.06233
53 2S 0.00000 0.19971 -0.18543 0.00000 -0.02075
54 3PX 0.22988 0.00000 0.00000 0.41306 0.00000
55 3PY 0.00000 -0.23317 0.23423 0.00000 -0.08759
56 3PZ 0.00000 0.50125 -0.39377 0.00000 0.45009
57 7 H 1S 0.09608 0.05547 -0.03963 0.06864 0.06233
58 2S -0.17295 -0.09985 0.09272 -0.16059 -0.02075
59 3PX 0.23235 0.00142 0.07744 0.27894 -0.07585
60 3PY -0.00142 -0.23070 0.36836 0.07744 0.04379
61 3PZ -0.43410 -0.25063 0.19688 -0.34101 0.45009
62 8 H 1S -0.09608 0.05547 -0.03963 -0.06864 0.06233
63 2S 0.17295 -0.09985 0.09272 0.16059 -0.02075
64 3PX 0.23235 -0.00142 -0.07744 0.27894 0.07585
65 3PY 0.00142 -0.23070 0.36836 -0.07744 0.04379
66 3PZ 0.43410 -0.25063 0.19688 0.34101 0.45009
56 57 58 59 60
(A1G)--V (EU)--V (EU)--V (EG)--V (EG)--V
Eigenvalues -- 1.78910 1.91055 1.91055 1.91282 1.91282
1 1 Si 1S 0.00491 0.00000 0.00000 0.00000 0.00000
2 2S 0.00886 0.00000 0.00000 0.00000 0.00000
3 3S 0.12067 0.00000 0.00000 0.00000 0.00000
4 4S -0.18952 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.01823 0.00000 0.00000 -0.02001
6 5PY 0.00000 0.00000 -0.01823 -0.02001 0.00000
7 5PZ 0.03128 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 -0.05729 0.00000 0.00000 0.14260
9 6PY 0.00000 0.00000 0.05729 0.14260 0.00000
10 6PZ -0.10738 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 -0.10700 0.00000 0.00000 -0.01945
12 7PY 0.00000 0.00000 0.10700 -0.01945 0.00000
13 7PZ -0.18858 0.00000 0.00000 0.00000 0.00000
14 8D 0 -0.27428 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 -0.17004 0.00000 0.00000 -0.34584
16 8D-1 0.00000 0.00000 0.17004 -0.34584 0.00000
17 8D+2 0.00000 0.00000 0.45396 -0.38693 0.00000
18 8D-2 0.00000 -0.45396 0.00000 0.00000 -0.38693
19 2 Si 1S 0.00491 0.00000 0.00000 0.00000 0.00000
20 2S 0.00886 0.00000 0.00000 0.00000 0.00000
21 3S 0.12067 0.00000 0.00000 0.00000 0.00000
22 4S -0.18952 0.00000 0.00000 0.00000 0.00000
23 5PX 0.00000 0.01823 0.00000 0.00000 0.02001
24 5PY 0.00000 0.00000 -0.01823 0.02001 0.00000
25 5PZ -0.03128 0.00000 0.00000 0.00000 0.00000
26 6PX 0.00000 -0.05729 0.00000 0.00000 -0.14260
27 6PY 0.00000 0.00000 0.05729 -0.14260 0.00000
28 6PZ 0.10738 0.00000 0.00000 0.00000 0.00000
29 7PX 0.00000 -0.10700 0.00000 0.00000 0.01945
30 7PY 0.00000 0.00000 0.10700 0.01945 0.00000
31 7PZ 0.18858 0.00000 0.00000 0.00000 0.00000
32 8D 0 -0.27428 0.00000 0.00000 0.00000 0.00000
33 8D+1 0.00000 0.17004 0.00000 0.00000 -0.34584
34 8D-1 0.00000 0.00000 -0.17004 -0.34584 0.00000
35 8D+2 0.00000 0.00000 -0.45396 -0.38693 0.00000
36 8D-2 0.00000 0.45396 0.00000 0.00000 -0.38693
37 3 H 1S -0.02405 0.00000 0.11941 -0.05177 0.00000
38 2S 0.05306 0.00000 -0.10713 -0.06290 0.00000
39 3PX 0.00000 0.61366 0.00000 0.00000 0.48546
40 3PY -0.11696 0.00000 0.08320 0.00212 0.00000
41 3PZ 0.43924 0.00000 -0.24907 0.46909 0.00000
42 4 H 1S -0.02405 0.10341 -0.05970 0.02588 0.04483
43 2S 0.05306 -0.09278 0.05357 0.03145 0.05447
44 3PX 0.10129 0.09101 0.30175 -0.20929 0.12296
45 3PY 0.05848 -0.30175 -0.43944 0.36462 -0.20929
46 3PZ 0.43924 -0.21570 0.12453 -0.23454 -0.40624
47 5 H 1S -0.02405 -0.10341 -0.05970 0.02588 -0.04483
48 2S 0.05306 0.09278 0.05357 0.03145 -0.05447
49 3PX -0.10129 0.09101 -0.30175 0.20929 0.12296
50 3PY 0.05848 0.30175 -0.43944 0.36462 0.20929
51 3PZ 0.43924 0.21570 0.12453 -0.23454 0.40624
52 6 H 1S -0.02405 0.00000 -0.11941 -0.05177 0.00000
53 2S 0.05306 0.00000 0.10713 -0.06290 0.00000
54 3PX 0.00000 0.61366 0.00000 0.00000 -0.48546
55 3PY 0.11696 0.00000 0.08320 -0.00212 0.00000
56 3PZ -0.43924 0.00000 -0.24907 -0.46909 0.00000
57 7 H 1S -0.02405 0.10341 0.05970 0.02588 -0.04483
58 2S 0.05306 -0.09278 -0.05357 0.03145 -0.05447
59 3PX 0.10129 0.09101 -0.30175 -0.20929 -0.12296
60 3PY -0.05848 0.30175 -0.43944 -0.36462 -0.20929
61 3PZ -0.43924 0.21570 0.12453 0.23454 -0.40624
62 8 H 1S -0.02405 -0.10341 0.05970 0.02588 0.04483
63 2S 0.05306 0.09278 -0.05357 0.03145 0.05447
64 3PX -0.10129 0.09101 0.30175 0.20929 -0.12296
65 3PY -0.05848 -0.30175 -0.43944 -0.36462 0.20929
66 3PZ -0.43924 -0.21570 0.12453 0.23454 0.40624
61 62 63 64 65
(A1G)--V (A2U)--V (EG)--V (EG)--V (EU)--V
Eigenvalues -- 2.12084 2.16294 2.21788 2.21788 2.32391
1 1 Si 1S 0.03008 0.03076 0.00000 0.00000 0.00000
2 2S -0.04675 0.01328 0.00000 0.00000 0.00000
3 3S 0.54857 0.67615 0.00000 0.00000 0.00000
4 4S 0.65887 -0.08851 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 -0.12799 -0.13808
6 5PY 0.00000 0.00000 -0.12799 0.00000 0.00000
7 5PZ -0.04770 -0.08941 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.78866 0.84789
9 6PY 0.00000 0.00000 0.78866 0.00000 0.00000
10 6PZ 0.30112 0.51919 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.41124 0.39818
12 7PY 0.00000 0.00000 0.41124 0.00000 0.00000
13 7PZ 0.17040 0.50882 0.00000 0.00000 0.00000
14 8D 0 -0.20694 -0.44502 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.49330 0.46305
16 8D-1 0.00000 0.00000 0.49330 0.00000 0.00000
17 8D+2 0.00000 0.00000 -0.46663 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 -0.46663 -0.68159
19 2 Si 1S 0.03008 -0.03076 0.00000 0.00000 0.00000
20 2S -0.04675 -0.01328 0.00000 0.00000 0.00000
21 3S 0.54857 -0.67615 0.00000 0.00000 0.00000
22 4S 0.65887 0.08851 0.00000 0.00000 0.00000
23 5PX 0.00000 0.00000 0.00000 0.12799 -0.13808
24 5PY 0.00000 0.00000 0.12799 0.00000 0.00000
25 5PZ 0.04770 -0.08941 0.00000 0.00000 0.00000
26 6PX 0.00000 0.00000 0.00000 -0.78866 0.84789
27 6PY 0.00000 0.00000 -0.78866 0.00000 0.00000
28 6PZ -0.30112 0.51919 0.00000 0.00000 0.00000
29 7PX 0.00000 0.00000 0.00000 -0.41124 0.39818
30 7PY 0.00000 0.00000 -0.41124 0.00000 0.00000
31 7PZ -0.17040 0.50882 0.00000 0.00000 0.00000
32 8D 0 -0.20694 0.44502 0.00000 0.00000 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.49330 -0.46305
34 8D-1 0.00000 0.00000 0.49330 0.00000 0.00000
35 8D+2 0.00000 0.00000 -0.46663 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 -0.46663 0.68159
37 3 H 1S -0.11515 -0.13829 -0.41950 0.00000 0.00000
38 2S -0.38243 -0.33379 -0.58176 0.00000 0.00000
39 3PX 0.00000 0.00000 0.00000 -0.14629 -0.01126
40 3PY 0.50824 0.52397 0.78188 0.00000 0.00000
41 3PZ 0.14933 0.12776 0.22862 0.00000 0.00000
42 4 H 1S -0.11515 -0.13829 0.20975 0.36330 0.44749
43 2S -0.38243 -0.33379 0.29088 0.50382 0.53432
44 3PX -0.44015 -0.45377 0.40191 0.54984 0.58395
45 3PY -0.25412 -0.26198 0.08575 0.40191 0.34364
46 3PZ 0.14933 0.12776 -0.11431 -0.19799 -0.29285
47 5 H 1S -0.11515 -0.13829 0.20975 -0.36330 -0.44749
48 2S -0.38243 -0.33379 0.29088 -0.50382 -0.53432
49 3PX 0.44015 0.45377 -0.40191 0.54984 0.58395
50 3PY -0.25412 -0.26198 0.08575 -0.40191 -0.34364
51 3PZ 0.14933 0.12776 -0.11431 0.19799 0.29285
52 6 H 1S -0.11515 0.13829 -0.41950 0.00000 0.00000
53 2S -0.38243 0.33379 -0.58176 0.00000 0.00000
54 3PX 0.00000 0.00000 0.00000 0.14629 -0.01126
55 3PY -0.50824 0.52397 -0.78188 0.00000 0.00000
56 3PZ -0.14933 0.12776 -0.22862 0.00000 0.00000
57 7 H 1S -0.11515 0.13829 0.20975 -0.36330 0.44749
58 2S -0.38243 0.33379 0.29088 -0.50382 0.53432
59 3PX -0.44015 0.45377 0.40191 -0.54984 0.58395
60 3PY 0.25412 -0.26198 -0.08575 0.40191 -0.34364
61 3PZ -0.14933 0.12776 0.11431 -0.19799 0.29285
62 8 H 1S -0.11515 0.13829 0.20975 0.36330 -0.44749
63 2S -0.38243 0.33379 0.29088 0.50382 -0.53432
64 3PX 0.44015 -0.45377 -0.40191 -0.54984 0.58395
65 3PY 0.25412 -0.26198 -0.08575 -0.40191 0.34364
66 3PZ -0.14933 0.12776 0.11431 0.19799 -0.29285
66
(EU)--V
Eigenvalues -- 2.32391
1 1 Si 1S 0.00000
2 2S 0.00000
3 3S 0.00000
4 4S 0.00000
5 5PX 0.00000
6 5PY -0.13808
7 5PZ 0.00000
8 6PX 0.00000
9 6PY 0.84789
10 6PZ 0.00000
11 7PX 0.00000
12 7PY 0.39818
13 7PZ 0.00000
14 8D 0 0.00000
15 8D+1 0.00000
16 8D-1 0.46305
17 8D+2 -0.68159
18 8D-2 0.00000
19 2 Si 1S 0.00000
20 2S 0.00000
21 3S 0.00000
22 4S 0.00000
23 5PX 0.00000
24 5PY -0.13808
25 5PZ 0.00000
26 6PX 0.00000
27 6PY 0.84789
28 6PZ 0.00000
29 7PX 0.00000
30 7PY 0.39818
31 7PZ 0.00000
32 8D 0 0.00000
33 8D+1 0.00000
34 8D-1 -0.46305
35 8D+2 0.68159
36 8D-2 0.00000
37 3 H 1S -0.51672
38 2S -0.61697
39 3PX 0.00000
40 3PY 0.78235
41 3PZ 0.33816
42 4 H 1S 0.25836
43 2S 0.30849
44 3PX 0.34364
45 3PY 0.18714
46 3PZ -0.16908
47 5 H 1S 0.25836
48 2S 0.30849
49 3PX -0.34364
50 3PY 0.18714
51 3PZ -0.16908
52 6 H 1S 0.51672
53 2S 0.61697
54 3PX 0.00000
55 3PY 0.78235
56 3PZ 0.33816
57 7 H 1S -0.25836
58 2S -0.30849
59 3PX -0.34364
60 3PY 0.18714
61 3PZ -0.16908
62 8 H 1S -0.25836
63 2S -0.30849
64 3PX 0.34364
65 3PY 0.18714
66 3PZ -0.16908
Alpha Density Matrix:
1 2 3 4 5
1 1 Si 1S 1.07486
2 2S -0.28926 1.11924
3 3S 0.01434 -0.05669 0.17129
4 4S 0.02139 -0.08917 0.10883 0.07615
5 5PX 0.00000 0.00000 0.00000 0.00000 1.01421
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00024 -0.00104 0.00264 0.00906 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.03450
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.00108 0.00480 -0.01019 -0.02798 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.03005
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.00151 0.00661 -0.00942 -0.01827 0.00000
14 8D 0 0.00045 -0.00207 0.00316 0.00691 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00773
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.01219
19 2 Si 1S 0.00043 -0.00164 0.00338 0.00011 0.00000
20 2S -0.00164 0.00601 -0.01394 0.00041 0.00000
21 3S 0.00338 -0.01394 0.02181 0.01350 0.00000
22 4S 0.00011 0.00041 0.01350 0.01181 0.00000
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00111
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PZ -0.00345 0.01439 -0.02584 -0.02860 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000 -0.00220
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00761 -0.03124 0.05740 0.05873 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00021
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00239 -0.00952 0.02442 0.02776 0.00000
32 8D 0 0.00247 -0.01011 0.01791 0.01652 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00247
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00037
37 3 H 1S 0.00972 -0.03952 0.06970 0.03677 0.00000
38 2S 0.00143 -0.00536 0.01843 0.00543 0.00000
39 3PX 0.00000 0.00000 0.00000 0.00000 -0.00076
40 3PY -0.00090 0.00384 -0.00662 -0.00374 0.00000
41 3PZ -0.00039 0.00164 -0.00293 -0.00204 0.00000
42 4 H 1S 0.00972 -0.03952 0.06970 0.03677 0.04894
43 2S 0.00143 -0.00536 0.01843 0.00543 0.02911
44 3PX 0.00078 -0.00332 0.00573 0.00324 0.00127
45 3PY 0.00045 -0.00192 0.00331 0.00187 0.00118
46 3PZ -0.00039 0.00164 -0.00293 -0.00204 -0.00092
47 5 H 1S 0.00972 -0.03952 0.06970 0.03677 -0.04894
48 2S 0.00143 -0.00536 0.01843 0.00543 -0.02911
49 3PX -0.00078 0.00332 -0.00573 -0.00324 0.00127
50 3PY 0.00045 -0.00192 0.00331 0.00187 -0.00118
51 3PZ -0.00039 0.00164 -0.00293 -0.00204 0.00092
52 6 H 1S -0.00130 0.00536 -0.01091 -0.01587 0.00000
53 2S -0.00134 0.00550 -0.01056 -0.01320 0.00000
54 3PX 0.00000 0.00000 0.00000 0.00000 -0.00007
55 3PY -0.00003 0.00013 -0.00029 -0.00077 0.00000
56 3PZ 0.00013 -0.00053 0.00085 0.00069 0.00000
57 7 H 1S -0.00130 0.00536 -0.01091 -0.01587 -0.00022
58 2S -0.00134 0.00550 -0.01056 -0.01320 -0.00194
59 3PX -0.00003 0.00011 -0.00025 -0.00067 0.00002
60 3PY 0.00002 -0.00007 0.00014 0.00039 -0.00005
61 3PZ 0.00013 -0.00053 0.00085 0.00069 -0.00023
62 8 H 1S -0.00130 0.00536 -0.01091 -0.01587 0.00022
63 2S -0.00134 0.00550 -0.01056 -0.01320 0.00194
64 3PX 0.00003 -0.00011 0.00025 0.00067 0.00002
65 3PY 0.00002 -0.00007 0.00014 0.00039 0.00005
66 3PZ 0.00013 -0.00053 0.00085 0.00069 0.00023
6 7 8 9 10
6 5PY 1.01421
7 5PZ 0.00000 1.01479
8 6PX 0.00000 0.00000 0.11234
9 6PY -0.03450 0.00000 0.00000 0.11234
10 6PZ 0.00000 -0.03819 0.00000 0.00000 0.12814
11 7PX 0.00000 0.00000 0.05434 0.00000 0.00000
12 7PY -0.03005 0.00000 0.00000 0.05434 0.00000
13 7PZ 0.00000 -0.03387 0.00000 0.00000 0.06923
14 8D 0 0.00000 0.01303 0.00000 0.00000 -0.03080
15 8D+1 0.00000 0.00000 0.01588 0.00000 0.00000
16 8D-1 -0.00773 0.00000 0.00000 0.01588 0.00000
17 8D+2 0.01219 0.00000 0.00000 -0.02523 0.00000
18 8D-2 0.00000 0.00000 -0.02523 0.00000 0.00000
19 2 Si 1S 0.00000 0.00345 0.00000 0.00000 -0.00761
20 2S 0.00000 -0.01439 0.00000 0.00000 0.03124
21 3S 0.00000 0.02584 0.00000 0.00000 -0.05740
22 4S 0.00000 0.02860 0.00000 0.00000 -0.05873
23 5PX 0.00000 0.00000 -0.00220 0.00000 0.00000
24 5PY 0.00111 0.00000 0.00000 -0.00220 0.00000
25 5PZ 0.00000 -0.02192 0.00000 0.00000 0.05049
26 6PX 0.00000 0.00000 0.00397 0.00000 0.00000
27 6PY -0.00220 0.00000 0.00000 0.00397 0.00000
28 6PZ 0.00000 0.05049 0.00000 0.00000 -0.11269
29 7PX 0.00000 0.00000 0.00080 0.00000 0.00000
30 7PY 0.00021 0.00000 0.00000 0.00080 0.00000
31 7PZ 0.00000 0.02927 0.00000 0.00000 -0.06455
32 8D 0 0.00000 0.01222 0.00000 0.00000 -0.02606
33 8D+1 0.00000 0.00000 0.00501 0.00000 0.00000
34 8D-1 -0.00247 0.00000 0.00000 0.00501 0.00000
35 8D+2 0.00037 0.00000 0.00000 -0.00078 0.00000
36 8D-2 0.00000 0.00000 -0.00078 0.00000 0.00000
37 3 H 1S -0.05651 -0.02079 0.00000 0.12056 0.04454
38 2S -0.03361 -0.01535 0.00000 0.07365 0.03474
39 3PX 0.00000 0.00000 0.00161 0.00000 0.00000
40 3PY 0.00195 0.00106 0.00000 -0.00595 -0.00274
41 3PZ 0.00106 -0.00055 0.00000 -0.00291 0.00109
42 4 H 1S 0.02825 -0.02079 -0.10441 -0.06028 0.04454
43 2S 0.01681 -0.01535 -0.06378 -0.03682 0.03474
44 3PX 0.00118 -0.00092 -0.00406 -0.00327 0.00237
45 3PY -0.00008 -0.00053 -0.00327 -0.00028 0.00137
46 3PZ -0.00053 -0.00055 0.00252 0.00146 0.00109
47 5 H 1S 0.02825 -0.02079 0.10441 -0.06028 0.04454
48 2S 0.01681 -0.01535 0.06378 -0.03682 0.03474
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61 3PZ -0.00002 0.00027 0.00011 -0.00002 0.00001
62 8 H 1S -0.00027 -0.00024 0.00095 -0.00002 0.00003
63 2S -0.00011 0.00095 0.00223 -0.00008 -0.00001
64 3PX 0.00002 -0.00002 -0.00008 0.00001 -0.00001
65 3PY 0.00001 -0.00003 0.00001 0.00001 0.00000
66 3PZ -0.00005 -0.00056 -0.00058 0.00001 -0.00001
51 52 53 54 55
51 3PZ 0.00013
52 6 H 1S 0.00056 0.17732
53 2S 0.00058 0.10088 0.06108
54 3PX 0.00000 0.00000 0.00000 0.00002
55 3PY 0.00002 0.01031 0.00551 0.00000 0.00065
56 3PZ -0.00002 0.00400 0.00200 0.00000 0.00025
57 7 H 1S -0.00027 -0.01774 -0.01857 -0.00150 0.00072
58 2S -0.00011 -0.01857 -0.01233 -0.00092 -0.00036
59 3PX -0.00002 -0.00012 -0.00077 -0.00006 0.00012
60 3PY 0.00001 -0.00166 -0.00061 0.00005 -0.00015
61 3PZ -0.00005 -0.00073 -0.00092 -0.00004 0.00001
62 8 H 1S 0.00056 -0.01774 -0.01857 0.00150 0.00072
63 2S 0.00058 -0.01857 -0.01233 0.00092 -0.00036
64 3PX -0.00001 0.00012 0.00077 -0.00006 -0.00012
65 3PY -0.00001 -0.00166 -0.00061 -0.00005 -0.00015
66 3PZ -0.00002 -0.00073 -0.00092 0.00004 0.00001
56 57 58 59 60
56 3PZ 0.00013
57 7 H 1S -0.00073 0.17732
58 2S -0.00092 0.10088 0.06108
59 3PX -0.00001 0.00893 0.00477 0.00049
60 3PY -0.00004 -0.00516 -0.00275 -0.00027 0.00018
61 3PZ 0.00002 0.00400 0.00200 0.00021 -0.00012
62 8 H 1S -0.00073 -0.01774 -0.01857 0.00138 0.00094
63 2S -0.00092 -0.01857 -0.01233 0.00015 0.00097
64 3PX 0.00001 -0.00138 -0.00015 -0.00020 0.00004
65 3PY -0.00004 0.00094 0.00097 -0.00004 -0.00001
66 3PZ 0.00002 -0.00073 -0.00092 0.00003 0.00002
61 62 63 64 65
61 3PZ 0.00013
62 8 H 1S -0.00073 0.17732
63 2S -0.00092 0.10088 0.06108
64 3PX -0.00003 -0.00893 -0.00477 0.00049
65 3PY 0.00002 -0.00516 -0.00275 0.00027 0.00018
66 3PZ 0.00002 0.00400 0.00200 -0.00021 -0.00012
66
66 3PZ 0.00013
Beta Density Matrix:
1 2 3 4 5
1 1 Si 1S 1.07486
2 2S -0.28926 1.11924
3 3S 0.01434 -0.05669 0.17129
4 4S 0.02139 -0.08917 0.10883 0.07615
5 5PX 0.00000 0.00000 0.00000 0.00000 1.01421
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00024 -0.00104 0.00264 0.00906 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.03450
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.00108 0.00480 -0.01019 -0.02798 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.03005
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.00151 0.00661 -0.00942 -0.01827 0.00000
14 8D 0 0.00045 -0.00207 0.00316 0.00691 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00773
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.01219
19 2 Si 1S 0.00043 -0.00164 0.00338 0.00011 0.00000
20 2S -0.00164 0.00601 -0.01394 0.00041 0.00000
21 3S 0.00338 -0.01394 0.02181 0.01350 0.00000
22 4S 0.00011 0.00041 0.01350 0.01181 0.00000
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00111
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PZ -0.00345 0.01439 -0.02584 -0.02860 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000 -0.00220
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00761 -0.03124 0.05740 0.05873 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00021
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00239 -0.00952 0.02442 0.02776 0.00000
32 8D 0 0.00247 -0.01011 0.01791 0.01652 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00247
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00037
37 3 H 1S 0.00972 -0.03952 0.06970 0.03677 0.00000
38 2S 0.00143 -0.00536 0.01843 0.00543 0.00000
39 3PX 0.00000 0.00000 0.00000 0.00000 -0.00076
40 3PY -0.00090 0.00384 -0.00662 -0.00374 0.00000
41 3PZ -0.00039 0.00164 -0.00293 -0.00204 0.00000
42 4 H 1S 0.00972 -0.03952 0.06970 0.03677 0.04894
43 2S 0.00143 -0.00536 0.01843 0.00543 0.02911
44 3PX 0.00078 -0.00332 0.00573 0.00324 0.00127
45 3PY 0.00045 -0.00192 0.00331 0.00187 0.00118
46 3PZ -0.00039 0.00164 -0.00293 -0.00204 -0.00092
47 5 H 1S 0.00972 -0.03952 0.06970 0.03677 -0.04894
48 2S 0.00143 -0.00536 0.01843 0.00543 -0.02911
49 3PX -0.00078 0.00332 -0.00573 -0.00324 0.00127
50 3PY 0.00045 -0.00192 0.00331 0.00187 -0.00118
51 3PZ -0.00039 0.00164 -0.00293 -0.00204 0.00092
52 6 H 1S -0.00130 0.00536 -0.01091 -0.01587 0.00000
53 2S -0.00134 0.00550 -0.01056 -0.01320 0.00000
54 3PX 0.00000 0.00000 0.00000 0.00000 -0.00007
55 3PY -0.00003 0.00013 -0.00029 -0.00077 0.00000
56 3PZ 0.00013 -0.00053 0.00085 0.00069 0.00000
57 7 H 1S -0.00130 0.00536 -0.01091 -0.01587 -0.00022
58 2S -0.00134 0.00550 -0.01056 -0.01320 -0.00194
59 3PX -0.00003 0.00011 -0.00025 -0.00067 0.00002
60 3PY 0.00002 -0.00007 0.00014 0.00039 -0.00005
61 3PZ 0.00013 -0.00053 0.00085 0.00069 -0.00023
62 8 H 1S -0.00130 0.00536 -0.01091 -0.01587 0.00022
63 2S -0.00134 0.00550 -0.01056 -0.01320 0.00194
64 3PX 0.00003 -0.00011 0.00025 0.00067 0.00002
65 3PY 0.00002 -0.00007 0.00014 0.00039 0.00005
66 3PZ 0.00013 -0.00053 0.00085 0.00069 0.00023
6 7 8 9 10
6 5PY 1.01421
7 5PZ 0.00000 1.01479
8 6PX 0.00000 0.00000 0.11234
9 6PY -0.03450 0.00000 0.00000 0.11234
10 6PZ 0.00000 -0.03819 0.00000 0.00000 0.12814
11 7PX 0.00000 0.00000 0.05434 0.00000 0.00000
12 7PY -0.03005 0.00000 0.00000 0.05434 0.00000
13 7PZ 0.00000 -0.03387 0.00000 0.00000 0.06923
14 8D 0 0.00000 0.01303 0.00000 0.00000 -0.03080
15 8D+1 0.00000 0.00000 0.01588 0.00000 0.00000
16 8D-1 -0.00773 0.00000 0.00000 0.01588 0.00000
17 8D+2 0.01219 0.00000 0.00000 -0.02523 0.00000
18 8D-2 0.00000 0.00000 -0.02523 0.00000 0.00000
19 2 Si 1S 0.00000 0.00345 0.00000 0.00000 -0.00761
20 2S 0.00000 -0.01439 0.00000 0.00000 0.03124
21 3S 0.00000 0.02584 0.00000 0.00000 -0.05740
22 4S 0.00000 0.02860 0.00000 0.00000 -0.05873
23 5PX 0.00000 0.00000 -0.00220 0.00000 0.00000
24 5PY 0.00111 0.00000 0.00000 -0.00220 0.00000
25 5PZ 0.00000 -0.02192 0.00000 0.00000 0.05049
26 6PX 0.00000 0.00000 0.00397 0.00000 0.00000
27 6PY -0.00220 0.00000 0.00000 0.00397 0.00000
28 6PZ 0.00000 0.05049 0.00000 0.00000 -0.11269
29 7PX 0.00000 0.00000 0.00080 0.00000 0.00000
30 7PY 0.00021 0.00000 0.00000 0.00080 0.00000
31 7PZ 0.00000 0.02927 0.00000 0.00000 -0.06455
32 8D 0 0.00000 0.01222 0.00000 0.00000 -0.02606
33 8D+1 0.00000 0.00000 0.00501 0.00000 0.00000
34 8D-1 -0.00247 0.00000 0.00000 0.00501 0.00000
35 8D+2 0.00037 0.00000 0.00000 -0.00078 0.00000
36 8D-2 0.00000 0.00000 -0.00078 0.00000 0.00000
37 3 H 1S -0.05651 -0.02079 0.00000 0.12056 0.04454
38 2S -0.03361 -0.01535 0.00000 0.07365 0.03474
39 3PX 0.00000 0.00000 0.00161 0.00000 0.00000
40 3PY 0.00195 0.00106 0.00000 -0.00595 -0.00274
41 3PZ 0.00106 -0.00055 0.00000 -0.00291 0.00109
42 4 H 1S 0.02825 -0.02079 -0.10441 -0.06028 0.04454
43 2S 0.01681 -0.01535 -0.06378 -0.03682 0.03474
44 3PX 0.00118 -0.00092 -0.00406 -0.00327 0.00237
45 3PY -0.00008 -0.00053 -0.00327 -0.00028 0.00137
46 3PZ -0.00053 -0.00055 0.00252 0.00146 0.00109
47 5 H 1S 0.02825 -0.02079 0.10441 -0.06028 0.04454
48 2S 0.01681 -0.01535 0.06378 -0.03682 0.03474
49 3PX -0.00118 0.00092 -0.00406 0.00327 -0.00237
50 3PY -0.00008 -0.00053 0.00327 -0.00028 0.00137
51 3PZ -0.00053 -0.00055 -0.00252 0.00146 0.00109
52 6 H 1S -0.00025 -0.00789 0.00000 0.00122 0.01883
53 2S -0.00223 -0.01179 0.00000 0.00519 0.02554
54 3PX 0.00000 0.00000 0.00009 0.00000 0.00000
55 3PY 0.00005 -0.00018 0.00000 -0.00004 0.00053
56 3PZ -0.00027 0.00075 0.00000 0.00038 -0.00176
57 7 H 1S 0.00013 -0.00789 0.00106 -0.00061 0.01883
58 2S 0.00112 -0.01179 0.00449 -0.00259 0.02554
59 3PX -0.00005 -0.00015 -0.00001 0.00006 0.00046
60 3PY -0.00004 0.00009 0.00006 0.00006 -0.00027
61 3PZ 0.00013 0.00075 0.00033 -0.00019 -0.00176
62 8 H 1S 0.00013 -0.00789 -0.00106 -0.00061 0.01883
63 2S 0.00112 -0.01179 -0.00449 -0.00259 0.02554
64 3PX 0.00005 0.00015 -0.00001 -0.00006 -0.00046
65 3PY -0.00004 0.00009 -0.00006 0.00006 -0.00027
66 3PZ 0.00013 0.00075 -0.00033 -0.00019 -0.00176
11 12 13 14 15
11 7PX 0.02647
12 7PY 0.00000 0.02647
13 7PZ 0.00000 0.00000 0.03805
14 8D 0 0.00000 0.00000 -0.01650 0.00753
15 8D+1 0.00778 0.00000 0.00000 0.00000 0.00253
16 8D-1 0.00000 0.00778 0.00000 0.00000 0.00000
17 8D+2 0.00000 -0.01228 0.00000 0.00000 0.00000
18 8D-2 -0.01228 0.00000 0.00000 0.00000 -0.00366
19 2 Si 1S 0.00000 0.00000 -0.00239 0.00247 0.00000
20 2S 0.00000 0.00000 0.00952 -0.01011 0.00000
21 3S 0.00000 0.00000 -0.02442 0.01791 0.00000
22 4S 0.00000 0.00000 -0.02776 0.01652 0.00000
23 5PX 0.00021 0.00000 0.00000 0.00000 0.00247
24 5PY 0.00000 0.00021 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.02927 -0.01222 0.00000
26 6PX 0.00080 0.00000 0.00000 0.00000 -0.00501
27 6PY 0.00000 0.00080 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 -0.06455 0.02606 0.00000
29 7PX -0.00018 0.00000 0.00000 0.00000 -0.00260
30 7PY 0.00000 -0.00018 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 -0.03654 0.01503 0.00000
32 8D 0 0.00000 0.00000 -0.01503 0.00606 0.00000
33 8D+1 0.00260 0.00000 0.00000 0.00000 0.00151
34 8D-1 0.00000 0.00260 0.00000 0.00000 0.00000
35 8D+2 0.00000 -0.00064 0.00000 0.00000 0.00000
36 8D-2 -0.00064 0.00000 0.00000 0.00000 -0.00137
37 3 H 1S 0.00000 0.05863 0.02251 -0.01037 0.00000
38 2S 0.00000 0.03585 0.01850 -0.00820 0.00000
39 3PX 0.00078 0.00000 0.00000 0.00000 0.00023
40 3PY 0.00000 -0.00288 -0.00133 0.00062 0.00000
41 3PZ 0.00000 -0.00142 0.00066 -0.00028 0.00000
42 4 H 1S -0.05078 -0.02932 0.02251 -0.01037 -0.01504
43 2S -0.03105 -0.01792 0.01850 -0.00820 -0.00938
44 3PX -0.00196 -0.00159 0.00116 -0.00054 -0.00058
45 3PY -0.00159 -0.00013 0.00067 -0.00031 -0.00047
46 3PZ 0.00123 0.00071 0.00066 -0.00028 0.00038
47 5 H 1S 0.05078 -0.02932 0.02251 -0.01037 0.01504
48 2S 0.03105 -0.01792 0.01850 -0.00820 0.00938
49 3PX -0.00196 0.00159 -0.00116 0.00054 -0.00058
50 3PY 0.00159 -0.00013 0.00067 -0.00031 0.00047
51 3PZ -0.00123 0.00071 0.00066 -0.00028 -0.00038
52 6 H 1S 0.00000 0.00182 0.01445 -0.00234 0.00000
53 2S 0.00000 0.00327 0.01559 -0.00533 0.00000
54 3PX 0.00003 0.00000 0.00000 0.00000 -0.00007
55 3PY 0.00000 0.00004 0.00065 0.00007 0.00000
56 3PZ 0.00000 0.00022 -0.00086 0.00048 0.00000
57 7 H 1S 0.00158 -0.00091 0.01445 -0.00234 0.00536
58 2S 0.00283 -0.00164 0.01559 -0.00533 0.00382
59 3PX 0.00004 -0.00001 0.00056 0.00006 0.00020
60 3PY -0.00001 0.00003 -0.00032 -0.00003 -0.00015
61 3PZ 0.00019 -0.00011 -0.00086 0.00048 0.00017
62 8 H 1S -0.00158 -0.00091 0.01445 -0.00234 -0.00536
63 2S -0.00283 -0.00164 0.01559 -0.00533 -0.00382
64 3PX 0.00004 0.00001 -0.00056 -0.00006 0.00020
65 3PY 0.00001 0.00003 -0.00032 -0.00003 0.00015
66 3PZ -0.00019 -0.00011 -0.00086 0.00048 -0.00017
16 17 18 19 20
16 8D-1 0.00253
17 8D+2 -0.00366 0.00571
18 8D-2 0.00000 0.00000 0.00571
19 2 Si 1S 0.00000 0.00000 0.00000 1.07486
20 2S 0.00000 0.00000 0.00000 -0.28926 1.11924
21 3S 0.00000 0.00000 0.00000 0.01434 -0.05669
22 4S 0.00000 0.00000 0.00000 0.02139 -0.08917
23 5PX 0.00000 0.00000 -0.00037 0.00000 0.00000
24 5PY 0.00247 -0.00037 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.00000 -0.00024 0.00104
26 6PX 0.00000 0.00000 0.00078 0.00000 0.00000
27 6PY -0.00501 0.00078 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.00000 0.00108 -0.00480
29 7PX 0.00000 0.00000 0.00064 0.00000 0.00000
30 7PY -0.00260 0.00064 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.00000 0.00151 -0.00661
32 8D 0 0.00000 0.00000 0.00000 0.00045 -0.00207
33 8D+1 0.00000 0.00000 -0.00137 0.00000 0.00000
34 8D-1 0.00151 -0.00137 0.00000 0.00000 0.00000
35 8D+2 -0.00137 0.00056 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00056 0.00000 0.00000
37 3 H 1S 0.01737 -0.02725 0.00000 -0.00130 0.00536
38 2S 0.01083 -0.01671 0.00000 -0.00134 0.00550
39 3PX 0.00000 0.00000 -0.00036 0.00000 0.00000
40 3PY -0.00085 0.00134 0.00000 0.00003 -0.00013
41 3PZ -0.00044 0.00066 0.00000 -0.00013 0.00053
42 4 H 1S -0.00868 0.01362 0.02360 -0.00130 0.00536
43 2S -0.00541 0.00835 0.01447 -0.00134 0.00550
44 3PX -0.00047 0.00074 0.00091 -0.00003 0.00011
45 3PY -0.00004 0.00006 0.00074 -0.00002 0.00007
46 3PZ 0.00022 -0.00033 -0.00057 -0.00013 0.00053
47 5 H 1S -0.00868 0.01362 -0.02360 -0.00130 0.00536
48 2S -0.00541 0.00835 -0.01447 -0.00134 0.00550
49 3PX 0.00047 -0.00074 0.00091 0.00003 -0.00011
50 3PY -0.00004 0.00006 -0.00074 -0.00002 0.00007
51 3PZ 0.00022 -0.00033 0.00057 -0.00013 0.00053
52 6 H 1S 0.00619 -0.00209 0.00000 0.00972 -0.03952
53 2S 0.00441 -0.00228 0.00000 0.00143 -0.00536
54 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 3PY 0.00029 -0.00008 0.00000 0.00090 -0.00384
56 3PZ 0.00020 -0.00013 0.00000 0.00039 -0.00164
57 7 H 1S -0.00309 0.00104 -0.00181 0.00972 -0.03952
58 2S -0.00221 0.00114 -0.00197 0.00143 -0.00536
59 3PX -0.00015 0.00004 -0.00006 0.00078 -0.00332
60 3PY 0.00002 -0.00002 0.00004 -0.00045 0.00192
61 3PZ -0.00010 0.00007 -0.00011 0.00039 -0.00164
62 8 H 1S -0.00309 0.00104 0.00181 0.00972 -0.03952
63 2S -0.00221 0.00114 0.00197 0.00143 -0.00536
64 3PX 0.00015 -0.00004 -0.00006 -0.00078 0.00332
65 3PY 0.00002 -0.00002 -0.00004 -0.00045 0.00192
66 3PZ -0.00010 0.00007 0.00011 0.00039 -0.00164
21 22 23 24 25
21 3S 0.17129
22 4S 0.10883 0.07615
23 5PX 0.00000 0.00000 1.01421
24 5PY 0.00000 0.00000 0.00000 1.01421
25 5PZ -0.00264 -0.00906 0.00000 0.00000 1.01479
26 6PX 0.00000 0.00000 -0.03450 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 -0.03450 0.00000
28 6PZ 0.01019 0.02798 0.00000 0.00000 -0.03819
29 7PX 0.00000 0.00000 -0.03005 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 -0.03005 0.00000
31 7PZ 0.00942 0.01827 0.00000 0.00000 -0.03387
32 8D 0 0.00316 0.00691 0.00000 0.00000 -0.01303
33 8D+1 0.00000 0.00000 0.00773 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00773 0.00000
35 8D+2 0.00000 0.00000 0.00000 -0.01219 0.00000
36 8D-2 0.00000 0.00000 -0.01219 0.00000 0.00000
37 3 H 1S -0.01091 -0.01587 0.00000 0.00025 0.00789
38 2S -0.01056 -0.01320 0.00000 0.00223 0.01179
39 3PX 0.00000 0.00000 -0.00007 0.00000 0.00000
40 3PY 0.00029 0.00077 0.00000 0.00005 -0.00018
41 3PZ -0.00085 -0.00069 0.00000 -0.00027 0.00075
42 4 H 1S -0.01091 -0.01587 -0.00022 -0.00013 0.00789
43 2S -0.01056 -0.01320 -0.00194 -0.00112 0.01179
44 3PX -0.00025 -0.00067 0.00002 0.00005 0.00015
45 3PY -0.00014 -0.00039 0.00005 -0.00004 0.00009
46 3PZ -0.00085 -0.00069 0.00023 0.00013 0.00075
47 5 H 1S -0.01091 -0.01587 0.00022 -0.00013 0.00789
48 2S -0.01056 -0.01320 0.00194 -0.00112 0.01179
49 3PX 0.00025 0.00067 0.00002 -0.00005 -0.00015
50 3PY -0.00014 -0.00039 -0.00005 -0.00004 0.00009
51 3PZ -0.00085 -0.00069 -0.00023 0.00013 0.00075
52 6 H 1S 0.06970 0.03677 0.00000 0.05651 0.02079
53 2S 0.01843 0.00543 0.00000 0.03361 0.01535
54 3PX 0.00000 0.00000 -0.00076 0.00000 0.00000
55 3PY 0.00662 0.00374 0.00000 0.00195 0.00106
56 3PZ 0.00293 0.00204 0.00000 0.00106 -0.00055
57 7 H 1S 0.06970 0.03677 0.04894 -0.02825 0.02079
58 2S 0.01843 0.00543 0.02911 -0.01681 0.01535
59 3PX 0.00573 0.00324 0.00127 -0.00118 0.00092
60 3PY -0.00331 -0.00187 -0.00118 -0.00008 -0.00053
61 3PZ 0.00293 0.00204 0.00092 -0.00053 -0.00055
62 8 H 1S 0.06970 0.03677 -0.04894 -0.02825 0.02079
63 2S 0.01843 0.00543 -0.02911 -0.01681 0.01535
64 3PX -0.00573 -0.00324 0.00127 0.00118 -0.00092
65 3PY -0.00331 -0.00187 0.00118 -0.00008 -0.00053
66 3PZ 0.00293 0.00204 -0.00092 -0.00053 -0.00055
26 27 28 29 30
26 6PX 0.11234
27 6PY 0.00000 0.11234
28 6PZ 0.00000 0.00000 0.12814
29 7PX 0.05434 0.00000 0.00000 0.02647
30 7PY 0.00000 0.05434 0.00000 0.00000 0.02647
31 7PZ 0.00000 0.00000 0.06923 0.00000 0.00000
32 8D 0 0.00000 0.00000 0.03080 0.00000 0.00000
33 8D+1 -0.01588 0.00000 0.00000 -0.00778 0.00000
34 8D-1 0.00000 -0.01588 0.00000 0.00000 -0.00778
35 8D+2 0.00000 0.02523 0.00000 0.00000 0.01228
36 8D-2 0.02523 0.00000 0.00000 0.01228 0.00000
37 3 H 1S 0.00000 -0.00122 -0.01883 0.00000 -0.00182
38 2S 0.00000 -0.00519 -0.02554 0.00000 -0.00327
39 3PX 0.00009 0.00000 0.00000 0.00003 0.00000
40 3PY 0.00000 -0.00004 0.00053 0.00000 0.00004
41 3PZ 0.00000 0.00038 -0.00176 0.00000 0.00022
42 4 H 1S 0.00106 0.00061 -0.01883 0.00158 0.00091
43 2S 0.00449 0.00259 -0.02554 0.00283 0.00164
44 3PX -0.00001 -0.00006 -0.00046 0.00004 0.00001
45 3PY -0.00006 0.00006 -0.00027 0.00001 0.00003
46 3PZ -0.00033 -0.00019 -0.00176 -0.00019 -0.00011
47 5 H 1S -0.00106 0.00061 -0.01883 -0.00158 0.00091
48 2S -0.00449 0.00259 -0.02554 -0.00283 0.00164
49 3PX -0.00001 0.00006 0.00046 0.00004 -0.00001
50 3PY 0.00006 0.00006 -0.00027 -0.00001 0.00003
51 3PZ 0.00033 -0.00019 -0.00176 0.00019 -0.00011
52 6 H 1S 0.00000 -0.12056 -0.04454 0.00000 -0.05863
53 2S 0.00000 -0.07365 -0.03474 0.00000 -0.03585
54 3PX 0.00161 0.00000 0.00000 0.00078 0.00000
55 3PY 0.00000 -0.00595 -0.00274 0.00000 -0.00288
56 3PZ 0.00000 -0.00291 0.00109 0.00000 -0.00142
57 7 H 1S -0.10441 0.06028 -0.04454 -0.05078 0.02932
58 2S -0.06378 0.03682 -0.03474 -0.03105 0.01792
59 3PX -0.00406 0.00327 -0.00237 -0.00196 0.00159
60 3PY 0.00327 -0.00028 0.00137 0.00159 -0.00013
61 3PZ -0.00252 0.00146 0.00109 -0.00123 0.00071
62 8 H 1S 0.10441 0.06028 -0.04454 0.05078 0.02932
63 2S 0.06378 0.03682 -0.03474 0.03105 0.01792
64 3PX -0.00406 -0.00327 0.00237 -0.00196 -0.00159
65 3PY -0.00327 -0.00028 0.00137 -0.00159 -0.00013
66 3PZ 0.00252 0.00146 0.00109 0.00123 0.00071
31 32 33 34 35
31 7PZ 0.03805
32 8D 0 0.01650 0.00753
33 8D+1 0.00000 0.00000 0.00253
34 8D-1 0.00000 0.00000 0.00000 0.00253
35 8D+2 0.00000 0.00000 0.00000 -0.00366 0.00571
36 8D-2 0.00000 0.00000 -0.00366 0.00000 0.00000
37 3 H 1S -0.01445 -0.00234 0.00000 0.00619 -0.00209
38 2S -0.01559 -0.00533 0.00000 0.00441 -0.00228
39 3PX 0.00000 0.00000 0.00007 0.00000 0.00000
40 3PY 0.00065 -0.00007 0.00000 -0.00029 0.00008
41 3PZ -0.00086 -0.00048 0.00000 -0.00020 0.00013
42 4 H 1S -0.01445 -0.00234 -0.00536 -0.00309 0.00104
43 2S -0.01559 -0.00533 -0.00382 -0.00221 0.00114
44 3PX -0.00056 0.00006 -0.00020 -0.00015 0.00004
45 3PY -0.00032 0.00003 -0.00015 -0.00002 0.00002
46 3PZ -0.00086 -0.00048 0.00017 0.00010 -0.00007
47 5 H 1S -0.01445 -0.00234 0.00536 -0.00309 0.00104
48 2S -0.01559 -0.00533 0.00382 -0.00221 0.00114
49 3PX 0.00056 -0.00006 -0.00020 0.00015 -0.00004
50 3PY -0.00032 0.00003 0.00015 -0.00002 0.00002
51 3PZ -0.00086 -0.00048 -0.00017 0.00010 -0.00007
52 6 H 1S -0.02251 -0.01037 0.00000 0.01737 -0.02725
53 2S -0.01850 -0.00820 0.00000 0.01083 -0.01671
54 3PX 0.00000 0.00000 -0.00023 0.00000 0.00000
55 3PY -0.00133 -0.00062 0.00000 0.00085 -0.00134
56 3PZ 0.00066 0.00028 0.00000 0.00044 -0.00066
57 7 H 1S -0.02251 -0.01037 0.01504 -0.00868 0.01362
58 2S -0.01850 -0.00820 0.00938 -0.00541 0.00835
59 3PX -0.00116 -0.00054 0.00058 -0.00047 0.00074
60 3PY 0.00067 0.00031 -0.00047 0.00004 -0.00006
61 3PZ 0.00066 0.00028 0.00038 -0.00022 0.00033
62 8 H 1S -0.02251 -0.01037 -0.01504 -0.00868 0.01362
63 2S -0.01850 -0.00820 -0.00938 -0.00541 0.00835
64 3PX 0.00116 0.00054 0.00058 0.00047 -0.00074
65 3PY 0.00067 0.00031 0.00047 0.00004 -0.00006
66 3PZ 0.00066 0.00028 -0.00038 -0.00022 0.00033
36 37 38 39 40
36 8D-2 0.00571
37 3 H 1S 0.00000 0.17732
38 2S 0.00000 0.10088 0.06108
39 3PX 0.00000 0.00000 0.00000 0.00002
40 3PY 0.00000 -0.01031 -0.00551 0.00000 0.00065
41 3PZ 0.00000 -0.00400 -0.00200 0.00000 0.00025
42 4 H 1S 0.00181 -0.01774 -0.01857 -0.00150 -0.00072
43 2S 0.00197 -0.01857 -0.01233 -0.00092 0.00036
44 3PX 0.00006 -0.00012 -0.00077 -0.00006 -0.00012
45 3PY 0.00004 0.00166 0.00061 -0.00005 -0.00015
46 3PZ -0.00011 0.00073 0.00092 0.00004 0.00001
47 5 H 1S -0.00181 -0.01774 -0.01857 0.00150 -0.00072
48 2S -0.00197 -0.01857 -0.01233 0.00092 0.00036
49 3PX 0.00006 0.00012 0.00077 -0.00006 0.00012
50 3PY -0.00004 0.00166 0.00061 0.00005 -0.00015
51 3PZ 0.00011 0.00073 0.00092 -0.00004 0.00001
52 6 H 1S 0.00000 0.01062 0.01477 0.00000 -0.00040
53 2S 0.00000 0.01477 0.01506 0.00000 -0.00064
54 3PX 0.00036 0.00000 0.00000 0.00000 0.00000
55 3PY 0.00000 0.00040 0.00064 0.00000 -0.00002
56 3PZ 0.00000 0.00027 0.00011 0.00000 -0.00002
57 7 H 1S -0.02360 -0.00024 0.00095 -0.00002 -0.00003
58 2S -0.01447 0.00095 0.00223 0.00005 -0.00006
59 3PX -0.00091 0.00004 0.00003 0.00000 -0.00001
60 3PY 0.00074 0.00000 -0.00007 0.00000 0.00000
61 3PZ -0.00057 -0.00056 -0.00058 0.00000 0.00002
62 8 H 1S 0.02360 -0.00024 0.00095 0.00002 -0.00003
63 2S 0.01447 0.00095 0.00223 -0.00005 -0.00006
64 3PX -0.00091 -0.00004 -0.00003 0.00000 0.00001
65 3PY -0.00074 0.00000 -0.00007 0.00000 0.00000
66 3PZ 0.00057 -0.00056 -0.00058 0.00000 0.00002
41 42 43 44 45
41 3PZ 0.00013
42 4 H 1S 0.00073 0.17732
43 2S 0.00092 0.10088 0.06108
44 3PX 0.00001 0.00893 0.00477 0.00049
45 3PY -0.00004 0.00516 0.00275 0.00027 0.00018
46 3PZ 0.00002 -0.00400 -0.00200 -0.00021 -0.00012
47 5 H 1S 0.00073 -0.01774 -0.01857 0.00138 -0.00094
48 2S 0.00092 -0.01857 -0.01233 0.00015 -0.00097
49 3PX -0.00001 -0.00138 -0.00015 -0.00020 -0.00004
50 3PY -0.00004 -0.00094 -0.00097 0.00004 -0.00001
51 3PZ 0.00002 0.00073 0.00092 -0.00003 0.00002
52 6 H 1S -0.00027 -0.00024 0.00095 0.00004 0.00000
53 2S -0.00011 0.00095 0.00223 0.00003 0.00007
54 3PX 0.00000 -0.00002 0.00005 0.00000 0.00000
55 3PY -0.00002 0.00003 0.00006 0.00001 0.00000
56 3PZ -0.00005 -0.00056 -0.00058 -0.00002 -0.00001
57 7 H 1S 0.00056 -0.00024 0.00095 0.00002 0.00003
58 2S 0.00058 0.00095 0.00223 0.00008 -0.00001
59 3PX 0.00002 0.00002 0.00008 0.00001 0.00001
60 3PY -0.00001 -0.00003 0.00001 -0.00001 0.00000
61 3PZ -0.00002 -0.00056 -0.00058 -0.00001 -0.00001
62 8 H 1S 0.00056 0.01062 0.01477 0.00035 0.00020
63 2S 0.00058 0.01477 0.01506 0.00055 0.00032
64 3PX -0.00002 -0.00035 -0.00055 -0.00001 -0.00001
65 3PY -0.00001 -0.00020 -0.00032 -0.00001 0.00000
66 3PZ -0.00002 0.00027 0.00011 0.00002 0.00001
46 47 48 49 50
46 3PZ 0.00013
47 5 H 1S 0.00073 0.17732
48 2S 0.00092 0.10088 0.06108
49 3PX 0.00003 -0.00893 -0.00477 0.00049
50 3PY 0.00002 0.00516 0.00275 -0.00027 0.00018
51 3PZ 0.00002 -0.00400 -0.00200 0.00021 -0.00012
52 6 H 1S 0.00056 -0.00024 0.00095 -0.00004 0.00000
53 2S 0.00058 0.00095 0.00223 -0.00003 0.00007
54 3PX 0.00000 0.00002 -0.00005 0.00000 0.00000
55 3PY 0.00002 0.00003 0.00006 -0.00001 0.00000
56 3PZ -0.00002 -0.00056 -0.00058 0.00002 -0.00001
57 7 H 1S 0.00056 0.01062 0.01477 -0.00035 0.00020
58 2S 0.00058 0.01477 0.01506 -0.00055 0.00032
59 3PX 0.00001 0.00035 0.00055 -0.00001 0.00001
60 3PY -0.00001 -0.00020 -0.00032 0.00001 0.00000
61 3PZ -0.00002 0.00027 0.00011 -0.00002 0.00001
62 8 H 1S -0.00027 -0.00024 0.00095 -0.00002 0.00003
63 2S -0.00011 0.00095 0.00223 -0.00008 -0.00001
64 3PX 0.00002 -0.00002 -0.00008 0.00001 -0.00001
65 3PY 0.00001 -0.00003 0.00001 0.00001 0.00000
66 3PZ -0.00005 -0.00056 -0.00058 0.00001 -0.00001
51 52 53 54 55
51 3PZ 0.00013
52 6 H 1S 0.00056 0.17732
53 2S 0.00058 0.10088 0.06108
54 3PX 0.00000 0.00000 0.00000 0.00002
55 3PY 0.00002 0.01031 0.00551 0.00000 0.00065
56 3PZ -0.00002 0.00400 0.00200 0.00000 0.00025
57 7 H 1S -0.00027 -0.01774 -0.01857 -0.00150 0.00072
58 2S -0.00011 -0.01857 -0.01233 -0.00092 -0.00036
59 3PX -0.00002 -0.00012 -0.00077 -0.00006 0.00012
60 3PY 0.00001 -0.00166 -0.00061 0.00005 -0.00015
61 3PZ -0.00005 -0.00073 -0.00092 -0.00004 0.00001
62 8 H 1S 0.00056 -0.01774 -0.01857 0.00150 0.00072
63 2S 0.00058 -0.01857 -0.01233 0.00092 -0.00036
64 3PX -0.00001 0.00012 0.00077 -0.00006 -0.00012
65 3PY -0.00001 -0.00166 -0.00061 -0.00005 -0.00015
66 3PZ -0.00002 -0.00073 -0.00092 0.00004 0.00001
56 57 58 59 60
56 3PZ 0.00013
57 7 H 1S -0.00073 0.17732
58 2S -0.00092 0.10088 0.06108
59 3PX -0.00001 0.00893 0.00477 0.00049
60 3PY -0.00004 -0.00516 -0.00275 -0.00027 0.00018
61 3PZ 0.00002 0.00400 0.00200 0.00021 -0.00012
62 8 H 1S -0.00073 -0.01774 -0.01857 0.00138 0.00094
63 2S -0.00092 -0.01857 -0.01233 0.00015 0.00097
64 3PX 0.00001 -0.00138 -0.00015 -0.00020 0.00004
65 3PY -0.00004 0.00094 0.00097 -0.00004 -0.00001
66 3PZ 0.00002 -0.00073 -0.00092 0.00003 0.00002
61 62 63 64 65
61 3PZ 0.00013
62 8 H 1S -0.00073 0.17732
63 2S -0.00092 0.10088 0.06108
64 3PX -0.00003 -0.00893 -0.00477 0.00049
65 3PY 0.00002 -0.00516 -0.00275 0.00027 0.00018
66 3PZ 0.00002 0.00400 0.00200 -0.00021 -0.00012
66
66 3PZ 0.00013
Full Mulliken population analysis:
1 2 3 4 5
1 1 Si 1S 2.14972
2 2S -0.15080 2.23848
3 3S -0.00083 -0.02100 0.34258
4 4S 0.00153 -0.04733 0.18573 0.15230
5 5PX 0.00000 0.00000 0.00000 0.00000 2.02842
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.02025
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00484
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
20 2S 0.00000 0.00000 -0.00021 0.00004 0.00000
21 3S 0.00000 -0.00021 0.00463 0.00633 0.00000
22 4S 0.00000 0.00004 0.00633 0.00946 0.00000
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 -0.00043 -0.00117 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000 -0.00001
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00002 -0.00089 0.01878 0.02581 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00001
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00008 -0.00234 0.02245 0.03080 0.00000
32 8D 0 0.00002 -0.00089 0.00815 0.00540 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00005
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 3 H 1S 0.00006 -0.00259 0.03644 0.02386 0.00000
38 2S 0.00005 -0.00139 0.01827 0.00708 0.00000
39 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001
40 3PY 0.00001 -0.00033 0.00306 0.00100 0.00000
41 3PZ 0.00000 -0.00005 0.00051 0.00020 0.00000
42 4 H 1S 0.00006 -0.00259 0.03644 0.02386 -0.00294
43 2S 0.00005 -0.00139 0.01827 0.00708 -0.00219
44 3PX 0.00000 -0.00025 0.00229 0.00075 -0.00010
45 3PY 0.00000 -0.00008 0.00076 0.00025 -0.00007
46 3PZ 0.00000 -0.00005 0.00051 0.00020 -0.00004
47 5 H 1S 0.00006 -0.00259 0.03644 0.02386 -0.00294
48 2S 0.00005 -0.00139 0.01827 0.00708 -0.00219
49 3PX 0.00000 -0.00025 0.00229 0.00075 -0.00010
50 3PY 0.00000 -0.00008 0.00076 0.00025 -0.00007
51 3PZ 0.00000 -0.00005 0.00051 0.00020 -0.00004
52 6 H 1S 0.00000 0.00000 -0.00006 -0.00113 0.00000
53 2S 0.00000 0.00005 -0.00107 -0.00383 0.00000
54 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 3PY 0.00000 0.00000 0.00000 -0.00002 0.00000
56 3PZ 0.00000 0.00000 0.00000 0.00004 0.00000
57 7 H 1S 0.00000 0.00000 -0.00006 -0.00113 0.00000
58 2S 0.00000 0.00005 -0.00107 -0.00383 0.00001
59 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000
60 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
61 3PZ 0.00000 0.00000 0.00000 0.00004 0.00000
62 8 H 1S 0.00000 0.00000 -0.00006 -0.00113 0.00000
63 2S 0.00000 0.00005 -0.00107 -0.00383 0.00001
64 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000
65 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
66 3PZ 0.00000 0.00000 0.00000 0.00004 0.00000
6 7 8 9 10
6 5PY 2.02842
7 5PZ 0.00000 2.02958
8 6PX 0.00000 0.00000 0.22468
9 6PY -0.02025 0.00000 0.00000 0.22468
10 6PZ 0.00000 -0.02242 0.00000 0.00000 0.25629
11 7PX 0.00000 0.00000 0.06902 0.00000 0.00000
12 7PY -0.00484 0.00000 0.00000 0.06902 0.00000
13 7PZ 0.00000 -0.00546 0.00000 0.00000 0.08793
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00002
20 2S 0.00000 0.00000 0.00000 0.00000 -0.00089
21 3S 0.00000 -0.00043 0.00000 0.00000 0.01878
22 4S 0.00000 -0.00117 0.00000 0.00000 0.02581
23 5PX 0.00000 0.00000 -0.00001 0.00000 0.00000
24 5PY 0.00000 0.00000 0.00000 -0.00001 0.00000
25 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00166
26 6PX 0.00000 0.00000 0.00040 0.00000 0.00000
27 6PY -0.00001 0.00000 0.00000 0.00040 0.00000
28 6PZ 0.00000 -0.00166 0.00000 0.00000 0.05577
29 7PX 0.00000 0.00000 0.00027 0.00000 0.00000
30 7PY 0.00001 0.00000 0.00000 0.00027 0.00000
31 7PZ 0.00000 -0.00208 0.00000 0.00000 0.03607
32 8D 0 0.00000 -0.00100 0.00000 0.00000 0.01554
33 8D+1 0.00000 0.00000 0.00141 0.00000 0.00000
34 8D-1 -0.00005 0.00000 0.00000 0.00141 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 3 H 1S -0.00393 -0.00054 0.00000 0.08938 0.01235
38 2S -0.00292 -0.00050 0.00000 0.05301 0.00935
39 3PX 0.00000 0.00000 0.00047 0.00000 0.00000
40 3PY -0.00022 -0.00005 0.00000 0.00338 0.00088
41 3PZ -0.00005 0.00000 0.00000 0.00094 0.00019
42 4 H 1S -0.00098 -0.00054 0.06704 0.02235 0.01235
43 2S -0.00073 -0.00050 0.03976 0.01325 0.00935
44 3PX -0.00007 -0.00004 0.00143 0.00122 0.00066
45 3PY 0.00000 -0.00001 0.00122 -0.00002 0.00022
46 3PZ -0.00001 0.00000 0.00070 0.00023 0.00019
47 5 H 1S -0.00098 -0.00054 0.06704 0.02235 0.01235
48 2S -0.00073 -0.00050 0.03976 0.01325 0.00935
49 3PX -0.00007 -0.00004 0.00143 0.00122 0.00066
50 3PY 0.00000 -0.00001 0.00122 -0.00002 0.00022
51 3PZ -0.00001 0.00000 0.00070 0.00023 0.00019
52 6 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00016
53 2S 0.00001 0.00008 0.00000 -0.00031 -0.00320
54 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
56 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001
57 7 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00016
58 2S 0.00000 0.00008 -0.00024 -0.00008 -0.00320
59 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
60 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
61 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001
62 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00016
63 2S 0.00000 0.00008 -0.00024 -0.00008 -0.00320
64 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
65 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001
11 12 13 14 15
11 7PX 0.05295
12 7PY 0.00000 0.05295
13 7PZ 0.00000 0.00000 0.07611
14 8D 0 0.00000 0.00000 0.00000 0.01506
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00506
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Si 1S 0.00000 0.00000 0.00008 0.00002 0.00000
20 2S 0.00000 0.00000 -0.00234 -0.00089 0.00000
21 3S 0.00000 0.00000 0.02245 0.00815 0.00000
22 4S 0.00000 0.00000 0.03080 0.00540 0.00000
23 5PX 0.00001 0.00000 0.00000 0.00000 -0.00005
24 5PY 0.00000 0.00001 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 -0.00208 -0.00100 0.00000
26 6PX 0.00027 0.00000 0.00000 0.00000 0.00141
27 6PY 0.00000 0.00027 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.03607 0.01554 0.00000
29 7PX -0.00015 0.00000 0.00000 0.00000 0.00107
30 7PY 0.00000 -0.00015 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.02257 0.00225 0.00000
32 8D 0 0.00000 0.00000 0.00225 0.00289 0.00000
33 8D+1 0.00107 0.00000 0.00000 0.00000 -0.00088
34 8D-1 0.00000 0.00107 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 3 H 1S 0.00000 0.05018 0.00720 0.00305 0.00000
38 2S 0.00000 0.04258 0.00821 0.00112 0.00000
39 3PX 0.00026 0.00000 0.00000 0.00000 0.00005
40 3PY 0.00000 0.00008 0.00018 0.00000 0.00000
41 3PZ 0.00000 0.00019 0.00018 -0.00011 0.00000
42 4 H 1S 0.03764 0.01255 0.00720 0.00305 0.00689
43 2S 0.03194 0.01065 0.00821 0.00112 0.00199
44 3PX -0.00012 0.00024 0.00013 0.00000 0.00014
45 3PY 0.00024 -0.00003 0.00004 0.00000 0.00013
46 3PZ 0.00014 0.00005 0.00018 -0.00011 -0.00013
47 5 H 1S 0.03764 0.01255 0.00720 0.00305 0.00689
48 2S 0.03194 0.01065 0.00821 0.00112 0.00199
49 3PX -0.00012 0.00024 0.00013 0.00000 0.00014
50 3PY 0.00024 -0.00003 0.00004 0.00000 0.00013
51 3PZ 0.00014 0.00005 0.00018 -0.00011 -0.00013
52 6 H 1S 0.00000 -0.00019 -0.00307 -0.00005 0.00000
53 2S 0.00000 -0.00091 -0.00892 -0.00068 0.00000
54 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 3PY 0.00000 0.00000 -0.00005 0.00000 0.00000
56 3PZ 0.00000 -0.00002 0.00011 0.00001 0.00000
57 7 H 1S -0.00014 -0.00005 -0.00307 -0.00005 0.00009
58 2S -0.00068 -0.00023 -0.00892 -0.00068 0.00040
59 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000
60 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000
61 3PZ -0.00001 0.00000 0.00011 0.00001 0.00000
62 8 H 1S -0.00014 -0.00005 -0.00307 -0.00005 0.00009
63 2S -0.00068 -0.00023 -0.00892 -0.00068 0.00040
64 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000
65 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000
66 3PZ -0.00001 0.00000 0.00011 0.00001 0.00000
16 17 18 19 20
16 8D-1 0.00506
17 8D+2 0.00000 0.01142
18 8D-2 0.00000 0.00000 0.01142
19 2 Si 1S 0.00000 0.00000 0.00000 2.14972
20 2S 0.00000 0.00000 0.00000 -0.15080 2.23848
21 3S 0.00000 0.00000 0.00000 -0.00083 -0.02100
22 4S 0.00000 0.00000 0.00000 0.00153 -0.04733
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY -0.00005 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00141 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00107 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 -0.00088 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00007 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00007 0.00000 0.00000
37 3 H 1S 0.00918 0.01926 0.00000 0.00000 0.00000
38 2S 0.00265 0.00546 0.00000 0.00000 0.00005
39 3PX 0.00000 0.00000 -0.00023 0.00000 0.00000
40 3PY 0.00035 0.00032 0.00000 0.00000 0.00000
41 3PZ -0.00017 0.00021 0.00000 0.00000 0.00000
42 4 H 1S 0.00230 0.00482 0.01445 0.00000 0.00000
43 2S 0.00066 0.00137 0.00410 0.00000 0.00005
44 3PX 0.00013 -0.00012 0.00031 0.00000 0.00000
45 3PY 0.00000 0.00003 -0.00012 0.00000 0.00000
46 3PZ -0.00004 0.00005 0.00016 0.00000 0.00000
47 5 H 1S 0.00230 0.00482 0.01445 0.00000 0.00000
48 2S 0.00066 0.00137 0.00410 0.00000 0.00005
49 3PX 0.00013 -0.00012 0.00031 0.00000 0.00000
50 3PY 0.00000 0.00003 -0.00012 0.00000 0.00000
51 3PZ -0.00004 0.00005 0.00016 0.00000 0.00000
52 6 H 1S 0.00012 0.00001 0.00000 0.00006 -0.00259
53 2S 0.00053 0.00007 0.00000 0.00005 -0.00139
54 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 3PY 0.00000 0.00000 0.00000 0.00001 -0.00033
56 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005
57 7 H 1S 0.00003 0.00000 0.00001 0.00006 -0.00259
58 2S 0.00013 0.00002 0.00005 0.00005 -0.00139
59 3PX 0.00000 0.00000 0.00000 0.00000 -0.00025
60 3PY 0.00000 0.00000 0.00000 0.00000 -0.00008
61 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005
62 8 H 1S 0.00003 0.00000 0.00001 0.00006 -0.00259
63 2S 0.00013 0.00002 0.00005 0.00005 -0.00139
64 3PX 0.00000 0.00000 0.00000 0.00000 -0.00025
65 3PY 0.00000 0.00000 0.00000 0.00000 -0.00008
66 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005
21 22 23 24 25
21 3S 0.34258
22 4S 0.18573 0.15230
23 5PX 0.00000 0.00000 2.02842
24 5PY 0.00000 0.00000 0.00000 2.02842
25 5PZ 0.00000 0.00000 0.00000 0.00000 2.02958
26 6PX 0.00000 0.00000 -0.02025 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 -0.02025 0.00000
28 6PZ 0.00000 0.00000 0.00000 0.00000 -0.02242
29 7PX 0.00000 0.00000 -0.00484 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 -0.00484 0.00000
31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00546
32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 3 H 1S -0.00006 -0.00113 0.00000 0.00000 0.00000
38 2S -0.00107 -0.00383 0.00000 0.00001 0.00008
39 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000
41 3PZ 0.00000 0.00004 0.00000 0.00000 0.00000
42 4 H 1S -0.00006 -0.00113 0.00000 0.00000 0.00000
43 2S -0.00107 -0.00383 0.00001 0.00000 0.00008
44 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000
45 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
46 3PZ 0.00000 0.00004 0.00000 0.00000 0.00000
47 5 H 1S -0.00006 -0.00113 0.00000 0.00000 0.00000
48 2S -0.00107 -0.00383 0.00001 0.00000 0.00008
49 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000
50 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 3PZ 0.00000 0.00004 0.00000 0.00000 0.00000
52 6 H 1S 0.03644 0.02386 0.00000 -0.00393 -0.00054
53 2S 0.01827 0.00708 0.00000 -0.00292 -0.00050
54 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000
55 3PY 0.00306 0.00100 0.00000 -0.00022 -0.00005
56 3PZ 0.00051 0.00020 0.00000 -0.00005 0.00000
57 7 H 1S 0.03644 0.02386 -0.00294 -0.00098 -0.00054
58 2S 0.01827 0.00708 -0.00219 -0.00073 -0.00050
59 3PX 0.00229 0.00075 -0.00010 -0.00007 -0.00004
60 3PY 0.00076 0.00025 -0.00007 0.00000 -0.00001
61 3PZ 0.00051 0.00020 -0.00004 -0.00001 0.00000
62 8 H 1S 0.03644 0.02386 -0.00294 -0.00098 -0.00054
63 2S 0.01827 0.00708 -0.00219 -0.00073 -0.00050
64 3PX 0.00229 0.00075 -0.00010 -0.00007 -0.00004
65 3PY 0.00076 0.00025 -0.00007 0.00000 -0.00001
66 3PZ 0.00051 0.00020 -0.00004 -0.00001 0.00000
26 27 28 29 30
26 6PX 0.22468
27 6PY 0.00000 0.22468
28 6PZ 0.00000 0.00000 0.25629
29 7PX 0.06902 0.00000 0.00000 0.05295
30 7PY 0.00000 0.06902 0.00000 0.00000 0.05295
31 7PZ 0.00000 0.00000 0.08793 0.00000 0.00000
32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 3 H 1S 0.00000 -0.00001 -0.00016 0.00000 -0.00019
38 2S 0.00000 -0.00031 -0.00320 0.00000 -0.00091
39 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
41 3PZ 0.00000 0.00000 0.00001 0.00000 -0.00002
42 4 H 1S 0.00000 0.00000 -0.00016 -0.00014 -0.00005
43 2S -0.00024 -0.00008 -0.00320 -0.00068 -0.00023
44 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
45 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
46 3PZ 0.00000 0.00000 0.00001 -0.00001 0.00000
47 5 H 1S 0.00000 0.00000 -0.00016 -0.00014 -0.00005
48 2S -0.00024 -0.00008 -0.00320 -0.00068 -0.00023
49 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 3PZ 0.00000 0.00000 0.00001 -0.00001 0.00000
52 6 H 1S 0.00000 0.08938 0.01235 0.00000 0.05018
53 2S 0.00000 0.05301 0.00935 0.00000 0.04258
54 3PX 0.00047 0.00000 0.00000 0.00026 0.00000
55 3PY 0.00000 0.00338 0.00088 0.00000 0.00008
56 3PZ 0.00000 0.00094 0.00019 0.00000 0.00019
57 7 H 1S 0.06704 0.02235 0.01235 0.03764 0.01255
58 2S 0.03976 0.01325 0.00935 0.03194 0.01065
59 3PX 0.00143 0.00122 0.00066 -0.00012 0.00024
60 3PY 0.00122 -0.00002 0.00022 0.00024 -0.00003
61 3PZ 0.00070 0.00023 0.00019 0.00014 0.00005
62 8 H 1S 0.06704 0.02235 0.01235 0.03764 0.01255
63 2S 0.03976 0.01325 0.00935 0.03194 0.01065
64 3PX 0.00143 0.00122 0.00066 -0.00012 0.00024
65 3PY 0.00122 -0.00002 0.00022 0.00024 -0.00003
66 3PZ 0.00070 0.00023 0.00019 0.00014 0.00005
31 32 33 34 35
31 7PZ 0.07611
32 8D 0 0.00000 0.01506
33 8D+1 0.00000 0.00000 0.00506
34 8D-1 0.00000 0.00000 0.00000 0.00506
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.01142
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 3 H 1S -0.00307 -0.00005 0.00000 0.00012 0.00001
38 2S -0.00892 -0.00068 0.00000 0.00053 0.00007
39 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 3PY -0.00005 0.00000 0.00000 0.00000 0.00000
41 3PZ 0.00011 0.00001 0.00000 0.00000 0.00000
42 4 H 1S -0.00307 -0.00005 0.00009 0.00003 0.00000
43 2S -0.00892 -0.00068 0.00040 0.00013 0.00002
44 3PX -0.00004 0.00000 0.00000 0.00000 0.00000
45 3PY -0.00001 0.00000 0.00000 0.00000 0.00000
46 3PZ 0.00011 0.00001 0.00000 0.00000 0.00000
47 5 H 1S -0.00307 -0.00005 0.00009 0.00003 0.00000
48 2S -0.00892 -0.00068 0.00040 0.00013 0.00002
49 3PX -0.00004 0.00000 0.00000 0.00000 0.00000
50 3PY -0.00001 0.00000 0.00000 0.00000 0.00000
51 3PZ 0.00011 0.00001 0.00000 0.00000 0.00000
52 6 H 1S 0.00720 0.00305 0.00000 0.00918 0.01926
53 2S 0.00821 0.00112 0.00000 0.00265 0.00546
54 3PX 0.00000 0.00000 0.00005 0.00000 0.00000
55 3PY 0.00018 0.00000 0.00000 0.00035 0.00032
56 3PZ 0.00018 -0.00011 0.00000 -0.00017 0.00021
57 7 H 1S 0.00720 0.00305 0.00689 0.00230 0.00482
58 2S 0.00821 0.00112 0.00199 0.00066 0.00137
59 3PX 0.00013 0.00000 0.00014 0.00013 -0.00012
60 3PY 0.00004 0.00000 0.00013 0.00000 0.00003
61 3PZ 0.00018 -0.00011 -0.00013 -0.00004 0.00005
62 8 H 1S 0.00720 0.00305 0.00689 0.00230 0.00482
63 2S 0.00821 0.00112 0.00199 0.00066 0.00137
64 3PX 0.00013 0.00000 0.00014 0.00013 -0.00012
65 3PY 0.00004 0.00000 0.00013 0.00000 0.00003
66 3PZ 0.00018 -0.00011 -0.00013 -0.00004 0.00005
36 37 38 39 40
36 8D-2 0.01142
37 3 H 1S 0.00000 0.35464
38 2S 0.00000 0.13818 0.12217
39 3PX 0.00000 0.00000 0.00000 0.00005
40 3PY 0.00000 0.00000 0.00000 0.00000 0.00130
41 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
42 4 H 1S 0.00001 -0.00024 -0.00336 0.00001 0.00001
43 2S 0.00005 -0.00336 -0.00696 0.00007 -0.00005
44 3PX 0.00000 0.00000 -0.00006 0.00000 0.00000
45 3PY 0.00000 0.00002 0.00008 0.00000 0.00000
46 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
47 5 H 1S 0.00001 -0.00024 -0.00336 0.00001 0.00001
48 2S 0.00005 -0.00336 -0.00696 0.00007 -0.00005
49 3PX 0.00000 0.00000 -0.00006 0.00000 0.00000
50 3PY 0.00000 0.00002 0.00008 0.00000 0.00000
51 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 6 H 1S 0.00000 0.00000 0.00003 0.00000 0.00000
53 2S 0.00000 0.00003 0.00045 0.00000 0.00000
54 3PX -0.00023 0.00000 0.00000 0.00000 0.00000
55 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
56 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
57 7 H 1S 0.01445 0.00000 0.00001 0.00000 0.00000
58 2S 0.00410 0.00001 0.00024 0.00000 0.00000
59 3PX 0.00031 0.00000 0.00000 0.00000 0.00000
60 3PY -0.00012 0.00000 0.00000 0.00000 0.00000
61 3PZ 0.00016 0.00000 -0.00001 0.00000 0.00000
62 8 H 1S 0.01445 0.00000 0.00001 0.00000 0.00000
63 2S 0.00410 0.00001 0.00024 0.00000 0.00000
64 3PX 0.00031 0.00000 0.00000 0.00000 0.00000
65 3PY -0.00012 0.00000 0.00000 0.00000 0.00000
66 3PZ 0.00016 0.00000 -0.00001 0.00000 0.00000
41 42 43 44 45
41 3PZ 0.00027
42 4 H 1S 0.00000 0.35464
43 2S 0.00000 0.13818 0.12217
44 3PX 0.00000 0.00000 0.00000 0.00099
45 3PY 0.00000 0.00000 0.00000 0.00000 0.00036
46 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
47 5 H 1S 0.00000 -0.00024 -0.00336 0.00002 0.00000
48 2S 0.00000 -0.00336 -0.00696 0.00002 0.00000
49 3PX 0.00000 0.00002 0.00002 0.00000 0.00000
50 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 6 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000
53 2S 0.00000 0.00001 0.00024 0.00000 0.00000
54 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
56 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000
57 7 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000
58 2S -0.00001 0.00001 0.00024 0.00000 0.00000
59 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
60 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
61 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000
62 8 H 1S 0.00000 0.00000 0.00003 0.00000 0.00000
63 2S -0.00001 0.00003 0.00045 0.00000 0.00000
64 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
65 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 3PZ 0.00027
47 5 H 1S 0.00000 0.35464
48 2S 0.00000 0.13818 0.12217
49 3PX 0.00000 0.00000 0.00000 0.00099
50 3PY 0.00000 0.00000 0.00000 0.00000 0.00036
51 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 6 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000
53 2S -0.00001 0.00001 0.00024 0.00000 0.00000
54 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
56 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000
57 7 H 1S 0.00000 0.00000 0.00003 0.00000 0.00000
58 2S -0.00001 0.00003 0.00045 0.00000 0.00000
59 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
60 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
61 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
62 8 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000
63 2S 0.00000 0.00001 0.00024 0.00000 0.00000
64 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
65 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
66 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000
51 52 53 54 55
51 3PZ 0.00027
52 6 H 1S 0.00000 0.35464
53 2S -0.00001 0.13818 0.12217
54 3PX 0.00000 0.00000 0.00000 0.00005
55 3PY 0.00000 0.00000 0.00000 0.00000 0.00130
56 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
57 7 H 1S 0.00000 -0.00024 -0.00336 0.00001 0.00001
58 2S 0.00000 -0.00336 -0.00696 0.00007 -0.00005
59 3PX 0.00000 0.00000 -0.00006 0.00000 0.00000
60 3PY 0.00000 0.00002 0.00008 0.00000 0.00000
61 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
62 8 H 1S 0.00000 -0.00024 -0.00336 0.00001 0.00001
63 2S -0.00001 -0.00336 -0.00696 0.00007 -0.00005
64 3PX 0.00000 0.00000 -0.00006 0.00000 0.00000
65 3PY 0.00000 0.00002 0.00008 0.00000 0.00000
66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 3PZ 0.00027
57 7 H 1S 0.00000 0.35464
58 2S 0.00000 0.13818 0.12217
59 3PX 0.00000 0.00000 0.00000 0.00099
60 3PY 0.00000 0.00000 0.00000 0.00000 0.00036
61 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
62 8 H 1S 0.00000 -0.00024 -0.00336 0.00002 0.00000
63 2S 0.00000 -0.00336 -0.00696 0.00002 0.00000
64 3PX 0.00000 0.00002 0.00002 0.00000 0.00000
65 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
61 3PZ 0.00027
62 8 H 1S 0.00000 0.35464
63 2S 0.00000 0.13818 0.12217
64 3PX 0.00000 0.00000 0.00000 0.00099
65 3PY 0.00000 0.00000 0.00000 0.00000 0.00036
66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
66
66 3PZ 0.00027
Gross orbital populations:
Total Alpha Beta Spin
1 1 Si 1S 2.00007 1.00004 1.00004 0.00000
2 2S 2.00214 1.00107 1.00107 0.00000
3 3S 0.73763 0.36881 0.36881 0.00000
4 4S 0.45051 0.22525 0.22525 0.00000
5 5PX 1.99259 0.99630 0.99630 0.00000
6 5PY 1.99259 0.99630 0.99630 0.00000
7 5PZ 1.99234 0.99617 0.99617 0.00000
8 6PX 0.49581 0.24790 0.24790 0.00000
9 6PY 0.49581 0.24790 0.24790 0.00000
10 6PZ 0.52949 0.26475 0.26475 0.00000
11 7PX 0.25658 0.12829 0.12829 0.00000
12 7PY 0.25658 0.12829 0.12829 0.00000
13 7PZ 0.27991 0.13996 0.13996 0.00000
14 8D 0 0.05743 0.02871 0.02871 0.00000
15 8D+1 0.02570 0.01285 0.01285 0.00000
16 8D-1 0.02570 0.01285 0.01285 0.00000
17 8D+2 0.04916 0.02458 0.02458 0.00000
18 8D-2 0.04916 0.02458 0.02458 0.00000
19 2 Si 1S 2.00007 1.00004 1.00004 0.00000
20 2S 2.00214 1.00107 1.00107 0.00000
21 3S 0.73763 0.36881 0.36881 0.00000
22 4S 0.45051 0.22525 0.22525 0.00000
23 5PX 1.99259 0.99630 0.99630 0.00000
24 5PY 1.99259 0.99630 0.99630 0.00000
25 5PZ 1.99234 0.99617 0.99617 0.00000
26 6PX 0.49581 0.24790 0.24790 0.00000
27 6PY 0.49581 0.24790 0.24790 0.00000
28 6PZ 0.52949 0.26475 0.26475 0.00000
29 7PX 0.25658 0.12829 0.12829 0.00000
30 7PY 0.25658 0.12829 0.12829 0.00000
31 7PZ 0.27991 0.13996 0.13996 0.00000
32 8D 0 0.05743 0.02871 0.02871 0.00000
33 8D+1 0.02570 0.01285 0.01285 0.00000
34 8D-1 0.02570 0.01285 0.01285 0.00000
35 8D+2 0.04916 0.02458 0.02458 0.00000
36 8D-2 0.04916 0.02458 0.02458 0.00000
37 3 H 1S 0.72510 0.36255 0.36255 0.00000
38 2S 0.36550 0.18275 0.18275 0.00000
39 3PX 0.00075 0.00037 0.00037 0.00000
40 3PY 0.00980 0.00490 0.00490 0.00000
41 3PZ 0.00245 0.00122 0.00122 0.00000
42 4 H 1S 0.72510 0.36255 0.36255 0.00000
43 2S 0.36550 0.18275 0.18275 0.00000
44 3PX 0.00754 0.00377 0.00377 0.00000
45 3PY 0.00301 0.00150 0.00150 0.00000
46 3PZ 0.00245 0.00122 0.00122 0.00000
47 5 H 1S 0.72510 0.36255 0.36255 0.00000
48 2S 0.36550 0.18275 0.18275 0.00000
49 3PX 0.00754 0.00377 0.00377 0.00000
50 3PY 0.00301 0.00150 0.00150 0.00000
51 3PZ 0.00245 0.00122 0.00122 0.00000
52 6 H 1S 0.72510 0.36255 0.36255 0.00000
53 2S 0.36550 0.18275 0.18275 0.00000
54 3PX 0.00075 0.00037 0.00037 0.00000
55 3PY 0.00980 0.00490 0.00490 0.00000
56 3PZ 0.00245 0.00122 0.00122 0.00000
57 7 H 1S 0.72510 0.36255 0.36255 0.00000
58 2S 0.36550 0.18275 0.18275 0.00000
59 3PX 0.00754 0.00377 0.00377 0.00000
60 3PY 0.00301 0.00150 0.00150 0.00000
61 3PZ 0.00245 0.00122 0.00122 0.00000
62 8 H 1S 0.72510 0.36255 0.36255 0.00000
63 2S 0.36550 0.18275 0.18275 0.00000
64 3PX 0.00754 0.00377 0.00377 0.00000
65 3PY 0.00301 0.00150 0.00150 0.00000
66 3PZ 0.00245 0.00122 0.00122 0.00000
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 Si 12.135632 0.427106 0.398095 0.398095 0.398095 -0.022608
2 Si 0.427106 12.135632 -0.022608 -0.022608 -0.022608 0.398095
3 H 0.398095 -0.022608 0.754775 -0.013831 -0.013831 0.000506
4 H 0.398095 -0.022608 -0.013831 0.754775 -0.013831 0.000248
5 H 0.398095 -0.022608 -0.013831 -0.013831 0.754775 0.000248
6 H -0.022608 0.398095 0.000506 0.000248 0.000248 0.754775
7 H -0.022608 0.398095 0.000248 0.000248 0.000506 -0.013831
8 H -0.022608 0.398095 0.000248 0.000506 0.000248 -0.013831
7 8
1 Si -0.022608 -0.022608
2 Si 0.398095 0.398095
3 H 0.000248 0.000248
4 H 0.000248 0.000506
5 H 0.000506 0.000248
6 H -0.013831 -0.013831
7 H 0.754775 -0.013831
8 H -0.013831 0.754775
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 0.310803 0.000000
2 Si 0.310803 0.000000
3 H -0.103601 0.000000
4 H -0.103601 0.000000
5 H -0.103601 0.000000
6 H -0.103601 0.000000
7 H -0.103601 0.000000
8 H -0.103601 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>= 314.1693
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= -32.0227 YY= -32.0227 ZZ= -33.3555
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.4442 YY= 0.4442 ZZ= -0.8885
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= -85.5487 YYYY= -85.5487 ZZZZ= -365.4293 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.6600 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -28.5162 XXZZ= -80.6896 YYZZ= -80.6896
XXYZ= 2.6600 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 9.044373104296D+01 E-N=-1.566883794454D+03 KE= 5.813555160286D+02
Symmetry AG KE= 2.657936321961D+02
Symmetry BG KE= 2.606163229425D+01
Symmetry AU KE= 2.599974947126D+01
Symmetry BU KE= 2.635005020670D+02
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -68.778641 92.239890
2 (A2U)--O -68.778640 92.240172
3 (A1G)--O -6.130081 13.242294
4 (A2U)--O -6.129976 13.241944
5 (A1G)--O -4.235978 12.189680
6 (EU)--O -4.235852 12.196161
7 (EU)--O -4.235852 12.196161
8 (EG)--O -4.235772 12.196661
9 (EG)--O -4.235772 12.196661
10 (A2U)--O -4.235339 12.200552
11 (A1G)--O -0.759628 1.101876
12 (A2U)--O -0.681413 1.067708
13 (EU)--O -0.498980 0.803713
14 (EU)--O -0.498980 0.803713
15 (EG)--O -0.471541 0.834155
16 (EG)--O -0.471541 0.834155
17 (A1G)--O -0.404681 1.092260
18 (EU)--V 0.140783 0.564718
19 (EU)--V 0.140783 0.564718
20 (A2U)--V 0.149823 0.873685
21 (A1G)--V 0.177799 0.732625
22 (EG)--V 0.193692 0.496684
23 (EG)--V 0.193692 0.496684
24 (A2U)--V 0.224006 0.939784
25 (A1G)--V 0.352680 1.074712
26 (EU)--V 0.402756 1.283776
27 (EU)--V 0.402756 1.283776
28 (EG)--V 0.435612 1.238086
29 (EG)--V 0.435612 1.238086
30 (EU)--V 0.463881 0.888635
31 (EU)--V 0.463881 0.888635
32 (A2U)--V 0.480320 1.869002
33 (A1G)--V 0.523955 1.131887
34 (EU)--V 0.621294 1.285573
35 (EU)--V 0.621294 1.285573
36 (EG)--V 0.621555 1.517131
37 (EG)--V 0.621555 1.517131
38 (A1G)--V 0.673000 1.634891
39 (EG)--V 0.690143 1.157382
40 (EG)--V 0.690143 1.157382
41 (A2U)--V 0.720308 1.868063
42 (A2U)--V 0.758631 1.285621
43 (A1G)--V 0.908508 2.121994
44 (EG)--V 1.086582 2.015604
45 (EG)--V 1.086582 2.015604
46 (A2U)--V 1.127944 2.445665
47 (EU)--V 1.179069 2.151869
48 (EU)--V 1.179069 2.151869
49 (A1U)--V 1.483082 1.839570
50 (A2G)--V 1.483190 1.839574
51 (EU)--V 1.578762 1.937144
52 (EU)--V 1.578762 1.937144
53 (EG)--V 1.660578 2.023561
54 (EG)--V 1.660578 2.023561
55 (A2U)--V 1.782893 2.141539
56 (A1G)--V 1.789096 2.164171
57 (EU)--V 1.910552 2.283269
58 (EU)--V 1.910552 2.283269
59 (EG)--V 1.912821 2.290245
60 (EG)--V 1.912821 2.290245
61 (A1G)--V 2.120844 2.933373
62 (A2U)--V 2.162944 3.041091
63 (EG)--V 2.217882 3.061696
64 (EG)--V 2.217882 3.061696
65 (EU)--V 2.323909 3.267856
66 (EU)--V 2.323909 3.267856
Total kinetic energy from orbitals= 5.813555160285D+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 Mar 26 00:10:59 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H6Si2\LOOS\26-Mar-2019\0
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Si\Si,1,2.35421744\H,
1,1.48548901,2,110.49912192\H,1,1.48548901,2,110.49912192,3,120.,0\H,1
,1.48548901,2,110.49912192,3,-120.,0\H,2,1.48548901,1,110.49912192,3,1
80.,0\H,2,1.48548901,1,110.49912192,6,120.,0\H,2,1.48548901,1,110.4991
2192,6,-120.,0\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-581.3390741\M
P2=-581.5532721\MP3=-581.5958377\PUHF=-581.3390741\PMP2-0=-581.5532721
\MP4SDQ=-581.6036595\CCSD=-581.6050786\CCSD(T)=-581.6110711\RMSD=4.649
e-09\PG=D03D [C3(Si1.Si1),3SGD(H2)]\\@
THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY.
Job cpu time: 0 days 0 hours 1 minutes 9.7 seconds.
File lengths (MBytes): RWF= 65 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 26 00:10:59 2019.
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