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srDFT_G2/G09/Small_core/Molecules/vtz/SiH2_1A1.out

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added Small core data CC
2019-03-28 00:25:00 +01:00
Entering Gaussian System, Link 0=g09
Input=SiH2_1A1.inp
Output=SiH2_1A1.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41754/Gau-1627.inp" -scrdir="/mnt/beegfs/tmpdir/41754/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1628.
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
27-Mar-2019
******************************************
-------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint
-------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Mar 27 22:33:37 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Si
X 1 1.
H 1 R 2 A
H 1 R 2 A 3 180. 0
Variables:
R 1.52562
A 45.67373
NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3
IAtWgt= 28 1 1
AtmWgt= 27.9769284 1.0078250 1.0078250
NucSpn= 0 1 1
AtZEff= 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460 2.7928460
AtZNuc= 14.0000000 1.0000000 1.0000000
Leave Link 101 at Wed Mar 27 22:33:37 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 1 0 1.091384 0.000000 1.066015
3 1 0 -1.091384 0.000000 1.066015
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 Si 0.000000
2 H 1.525617 0.000000
3 H 1.525617 2.182768 0.000000
Stoichiometry H2Si
Framework group C2V[C2(Si),SGV(H2)]
Deg. of freedom 2
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 14 0 0.000000 0.000000 0.133252
2 1 0 0.000000 1.091384 -0.932763
3 1 0 0.000000 -1.091384 -0.932763
---------------------------------------------------------------------
Rotational constants (GHZ): 236.5318253 210.4974699 111.3782728
Leave Link 202 at Wed Mar 27 22:33:37 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 12 primitive shells out of 76 were deleted.
AO basis set (Overlap normalization):
Atom Si1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.251809438826
0.2549000000D+06 0.6238088535D-04
0.3819000000D+05 0.4845466693D-03
0.8690000000D+04 0.2539893209D-02
0.2462000000D+04 0.1056456546D-01
0.8048000000D+03 0.3680078696D-01
0.2913000000D+03 0.1072426597D+00
0.1136000000D+03 0.2473382989D+00
0.4675000000D+02 0.3897534068D+00
0.1982000000D+02 0.3006716394D+00
0.7708000000D+01 0.5650090631D-01
0.1402000000D+01 0.6226991515D-02
Atom Si1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.251809438826
0.2462000000D+04 -0.1752058729D-04
0.8048000000D+03 -0.2181197954D-03
0.2913000000D+03 -0.1903662287D-02
0.1136000000D+03 -0.1154945923D-01
0.4675000000D+02 -0.4976382836D-01
0.1982000000D+02 -0.9938072155D-01
0.7708000000D+01 0.9431175782D-01
0.3340000000D+01 0.5435385708D+00
0.1402000000D+01 0.4759770115D+00
Atom Si1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.251809438826
0.2462000000D+04 -0.1686141182D-05
0.8048000000D+03 0.4746598974D-05
0.1136000000D+03 0.2340735485D-03
0.4675000000D+02 0.9113181297D-03
0.1982000000D+02 0.4034121524D-02
0.7708000000D+01 -0.5457607873D-02
0.3340000000D+01 -0.7221273589D-01
0.1402000000D+01 -0.3182587179D+00
0.2070000000D+00 0.1142213504D+01
Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.251809438826
0.4387000000D+00 0.1000000000D+01
Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.251809438826
0.7944000000D-01 0.1000000000D+01
Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.251809438826
0.4815000000D+03 0.2085549471D-02
0.1139000000D+03 0.1667619837D-01
0.3623000000D+02 0.7753893526D-01
0.1334000000D+02 0.2313987378D+00
0.5252000000D+01 0.4239367733D+00
0.2120000000D+01 0.4277947460D+00
Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.251809438826
0.1139000000D+03 -0.2184944274D-03
0.3623000000D+02 -0.4051387665D-03
0.1334000000D+02 -0.7285939736D-02
0.5252000000D+01 -0.5757615037D-02
0.2120000000D+01 -0.5337060557D-01
0.2528000000D+00 0.1015139649D+01
Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.251809438826
0.8561000000D+00 0.1000000000D+01
Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.251809438826
0.7889000000D-01 0.1000000000D+01
Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.251809438826
0.1590000000D+00 0.1000000000D+01
Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.251809438826
0.4810000000D+00 0.1000000000D+01
Atom Si1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.251809438826
0.3360000000D+00 0.1000000000D+01
Atom H2 Shell 13 S 3 bf 35 - 35 0.000000000000 2.062416893914 -1.762666071784
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H2 Shell 14 S 1 bf 36 - 36 0.000000000000 2.062416893914 -1.762666071784
0.3258000000D+00 0.1000000000D+01
Atom H2 Shell 15 S 1 bf 37 - 37 0.000000000000 2.062416893914 -1.762666071784
0.1027000000D+00 0.1000000000D+01
Atom H2 Shell 16 P 1 bf 38 - 40 0.000000000000 2.062416893914 -1.762666071784
0.1407000000D+01 0.1000000000D+01
Atom H2 Shell 17 P 1 bf 41 - 43 0.000000000000 2.062416893914 -1.762666071784
0.3880000000D+00 0.1000000000D+01
Atom H2 Shell 18 D 1 bf 44 - 48 0.000000000000 2.062416893914 -1.762666071784
0.1057000000D+01 0.1000000000D+01
Atom H3 Shell 19 S 3 bf 49 - 49 0.000000000000 -2.062416893914 -1.762666071784
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H3 Shell 20 S 1 bf 50 - 50 0.000000000000 -2.062416893914 -1.762666071784
0.3258000000D+00 0.1000000000D+01
Atom H3 Shell 21 S 1 bf 51 - 51 0.000000000000 -2.062416893914 -1.762666071784
0.1027000000D+00 0.1000000000D+01
Atom H3 Shell 22 P 1 bf 52 - 54 0.000000000000 -2.062416893914 -1.762666071784
0.1407000000D+01 0.1000000000D+01
Atom H3 Shell 23 P 1 bf 55 - 57 0.000000000000 -2.062416893914 -1.762666071784
0.3880000000D+00 0.1000000000D+01
Atom H3 Shell 24 D 1 bf 58 - 62 0.000000000000 -2.062416893914 -1.762666071784
0.1057000000D+01 0.1000000000D+01
There are 29 symmetry adapted cartesian basis functions of A1 symmetry.
There are 7 symmetry adapted cartesian basis functions of A2 symmetry.
There are 13 symmetry adapted cartesian basis functions of B1 symmetry.
There are 20 symmetry adapted cartesian basis functions of B2 symmetry.
There are 25 symmetry adapted basis functions of A1 symmetry.
There are 7 symmetry adapted basis functions of A2 symmetry.
There are 12 symmetry adapted basis functions of B1 symmetry.
There are 18 symmetry adapted basis functions of B2 symmetry.
62 basis functions, 129 primitive gaussians, 69 cartesian basis functions
8 alpha electrons 8 beta electrons
nuclear repulsion energy 9.9545476203 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Wed Mar 27 22:33:37 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= 62 RedAO= T EigKep= 7.28D-03 NBF= 25 7 12 18
NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 25 7 12 18
Leave Link 302 at Wed Mar 27 22:33:38 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 22:33:38 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+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= -289.757133829949
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1)
Virtual (B1) (B2) (A1) (A1) (A1) (B2) (A2) (B1) (A1) (B1)
(B2) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1)
(A2) (B1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1)
(A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B2)
(A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (B1)
(B2) (A1) (B2) (A1)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Wed Mar 27 22:33:38 2019, MaxMem= 33554432 cpu: 0.1
(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=3934966.
IVT= 33899 IEndB= 33899 NGot= 33554432 MDV= 32531036
LenX= 32531036 LenY= 32525834
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= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -290.006526520222
DIIS: error= 5.71D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -290.006526520222 IErMin= 1 ErrMin= 5.71D-02
ErrMax= 5.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-02 BMatP= 7.16D-02
IDIUse=3 WtCom= 4.29D-01 WtEn= 5.71D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.361 Goal= None Shift= 0.000
GapD= 0.361 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=2.93D-03 MaxDP=6.51D-02 OVMax= 4.61D-02
Cycle 2 Pass 1 IDiag 1:
E= -290.017917577949 Delta-E= -0.011391057728 Rises=F Damp=T
DIIS: error= 2.77D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -290.017917577949 IErMin= 2 ErrMin= 2.77D-02
ErrMax= 2.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-02 BMatP= 7.16D-02
IDIUse=3 WtCom= 7.23D-01 WtEn= 2.77D-01
Coeff-Com: -0.940D+00 0.194D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.679D+00 0.168D+01
Gap= 0.346 Goal= None Shift= 0.000
RMSDP=1.66D-03 MaxDP=3.04D-02 DE=-1.14D-02 OVMax= 6.38D-03
Cycle 3 Pass 1 IDiag 1:
E= -290.030114570818 Delta-E= -0.012196992868 Rises=F Damp=F
DIIS: error= 9.50D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -290.030114570818 IErMin= 3 ErrMin= 9.50D-04
ErrMax= 9.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-05 BMatP= 1.73D-02
IDIUse=3 WtCom= 9.91D-01 WtEn= 9.50D-03
Coeff-Com: 0.123D+00-0.274D+00 0.115D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.122D+00-0.272D+00 0.115D+01
Gap= 0.347 Goal= None Shift= 0.000
RMSDP=2.20D-04 MaxDP=5.27D-03 DE=-1.22D-02 OVMax= 3.73D-03
Cycle 4 Pass 1 IDiag 1:
E= -290.030176686999 Delta-E= -0.000062116181 Rises=F Damp=F
DIIS: error= 2.55D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -290.030176686999 IErMin= 4 ErrMin= 2.55D-04
ErrMax= 2.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-06 BMatP= 3.17D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03
Coeff-Com: -0.657D-02 0.188D-01-0.248D+00 0.124D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.655D-02 0.188D-01-0.248D+00 0.124D+01
Gap= 0.347 Goal= None Shift= 0.000
RMSDP=5.93D-05 MaxDP=1.24D-03 DE=-6.21D-05 OVMax= 1.23D-03
Cycle 5 Pass 1 IDiag 1:
E= -290.030181124522 Delta-E= -0.000004437523 Rises=F Damp=F
DIIS: error= 5.93D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -290.030181124522 IErMin= 5 ErrMin= 5.93D-05
ErrMax= 5.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-08 BMatP= 1.26D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.468D-02 0.906D-02 0.549D-02-0.272D+00 0.126D+01
Coeff: -0.468D-02 0.906D-02 0.549D-02-0.272D+00 0.126D+01
Gap= 0.347 Goal= None Shift= 0.000
RMSDP=1.17D-05 MaxDP=1.66D-04 DE=-4.44D-06 OVMax= 3.31D-04
Cycle 6 Pass 1 IDiag 1:
E= -290.030181352587 Delta-E= -0.000000228066 Rises=F Damp=F
DIIS: error= 8.12D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -290.030181352587 IErMin= 6 ErrMin= 8.12D-06
ErrMax= 8.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-09 BMatP= 5.40D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.199D-02-0.402D-02 0.482D-02 0.701D-01-0.477D+00 0.140D+01
Coeff: 0.199D-02-0.402D-02 0.482D-02 0.701D-01-0.477D+00 0.140D+01
Gap= 0.347 Goal= None Shift= 0.000
RMSDP=1.68D-06 MaxDP=2.65D-05 DE=-2.28D-07 OVMax= 5.70D-05
Cycle 7 Pass 1 IDiag 1:
E= -290.030181359048 Delta-E= -0.000000006460 Rises=F Damp=F
DIIS: error= 5.57D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -290.030181359048 IErMin= 7 ErrMin= 5.57D-07
ErrMax= 5.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 1.60D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.244D-03 0.495D-03-0.729D-03-0.730D-02 0.563D-01-0.222D+00
Coeff-Com: 0.117D+01
Coeff: -0.244D-03 0.495D-03-0.729D-03-0.730D-02 0.563D-01-0.222D+00
Coeff: 0.117D+01
Gap= 0.347 Goal= None Shift= 0.000
RMSDP=1.82D-07 MaxDP=2.97D-06 DE=-6.46D-09 OVMax= 3.84D-06
Cycle 8 Pass 1 IDiag 1:
E= -290.030181359083 Delta-E= -0.000000000035 Rises=F Damp=F
DIIS: error= 4.58D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -290.030181359083 IErMin= 8 ErrMin= 4.58D-08
ErrMax= 4.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-13 BMatP= 1.16D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.615D-05-0.127D-04 0.400D-04 0.582D-04-0.160D-02 0.130D-01
Coeff-Com: -0.179D+00 0.117D+01
Coeff: 0.615D-05-0.127D-04 0.400D-04 0.582D-04-0.160D-02 0.130D-01
Coeff: -0.179D+00 0.117D+01
Gap= 0.347 Goal= None Shift= 0.000
RMSDP=2.23D-08 MaxDP=3.54D-07 DE=-3.48D-11 OVMax= 3.97D-07
Cycle 9 Pass 1 IDiag 1:
E= -290.030181359083 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 1.06D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -290.030181359083 IErMin= 9 ErrMin= 1.06D-08
ErrMax= 1.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-15 BMatP= 1.46D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.333D-05-0.659D-05 0.395D-06 0.143D-03-0.656D-03 0.430D-03
Coeff-Com: 0.298D-01-0.290D+00 0.126D+01
Coeff: 0.333D-05-0.659D-05 0.395D-06 0.143D-03-0.656D-03 0.430D-03
Coeff: 0.298D-01-0.290D+00 0.126D+01
Gap= 0.347 Goal= None Shift= 0.000
RMSDP=3.19D-09 MaxDP=7.81D-08 DE=-5.12D-13 OVMax= 9.25D-08
SCF Done: E(ROHF) = -290.030181359 A.U. after 9 cycles
NFock= 9 Conv=0.32D-08 -V/T= 2.0001
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 2.900072592276D+02 PE=-7.116481858731D+02 EE= 1.216561976661D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Mar 27 22:33:39 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= 4 NOp2=4 NOpUse= 4 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+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 7.24D-06
Largest core mixing into a valence orbital is 3.39D-06
Largest valence mixing into a core orbital is 7.24D-06
Largest core mixing into a valence orbital is 3.39D-06
Range of M.O.s used for correlation: 2 62
NBasis= 62 NAE= 8 NBE= 8 NFC= 1 NFV= 0
NROrb= 61 NOA= 7 NOB= 7 NVA= 54 NVB= 54
Singles contribution to E2= -0.2966166166D-15
Leave Link 801 at Wed Mar 27 22:33:39 2019, MaxMem= 33554432 cpu: 0.4
(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= 33238633
LASXX= 186295 LTotXX= 186295 LenRXX= 386808
LTotAB= 200513 MaxLAS= 740418 LenRXY= 0
NonZer= 573103 LenScr= 1441792 LnRSAI= 740418
LnScr1= 1572864 LExtra= 0 Total= 4141882
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= 33238633
LASXX= 186295 LTotXX= 186295 LenRXX= 342530
LTotAB= 156235 MaxLAS= 740418 LenRXY= 0
NonZer= 528825 LenScr= 1441792 LnRSAI= 740418
LnScr1= 1572864 LExtra= 0 Total= 4097604
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 = 0.3873556999D-02 E2= -0.1392446734D-01
alpha-beta T2 = 0.5186949095D-01 E2= -0.1372676670D+00
beta-beta T2 = 0.3873556999D-02 E2= -0.1392446734D-01
ANorm= 0.1029376804D+01
E2 = -0.1651166016D+00 EUMP2 = -0.29019529796073D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.29003018136D+03 E(PMP2)= -0.29019529796D+03
Leave Link 804 at Wed Mar 27 22:33:40 2019, MaxMem= 33554432 cpu: 1.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3855107.
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= 1953 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)= 0.24379465D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 3.2133380D-02 conv= 1.00D-05.
RLE energy= -0.1621105896
E3= -0.21317712D-01 EROMP3= -0.29021661567D+03
E4(SDQ)= -0.46434724D-02 ROMP4(SDQ)= -0.29022125915D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.16205485 E(Corr)= -290.19223621
NORM(A)= 0.10275661D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.2839437D-01 conv= 1.00D-05.
RLE energy= -0.1651628017
DE(Corr)= -0.18280432 E(CORR)= -290.21298568 Delta=-2.07D-02
NORM(A)= 0.10293230D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.0525135D-01 conv= 1.00D-05.
RLE energy= -0.1829597384
DE(Corr)= -0.18371124 E(CORR)= -290.21389260 Delta=-9.07D-04
NORM(A)= 0.10422271D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 7.5578143D-02 conv= 1.00D-05.
RLE energy= -0.1912222704
DE(Corr)= -0.18907438 E(CORR)= -290.21925574 Delta=-5.36D-03
NORM(A)= 0.10512247D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.0853429D-02 conv= 1.00D-05.
RLE energy= -0.1903904683
DE(Corr)= -0.19195737 E(CORR)= -290.22213873 Delta=-2.88D-03
NORM(A)= 0.10507998D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.5457762D-02 conv= 1.00D-05.
RLE energy= -0.1923936617
DE(Corr)= -0.19173637 E(CORR)= -290.22191773 Delta= 2.21D-04
NORM(A)= 0.10530779D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.1611680D-03 conv= 1.00D-05.
RLE energy= -0.1923487316
DE(Corr)= -0.19236949 E(CORR)= -290.22255085 Delta=-6.33D-04
NORM(A)= 0.10530199D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.1707715D-04 conv= 1.00D-05.
RLE energy= -0.1923553680
DE(Corr)= -0.19235096 E(CORR)= -290.22253232 Delta= 1.85D-05
NORM(A)= 0.10530354D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.2934315D-04 conv= 1.00D-05.
RLE energy= -0.1923543713
DE(Corr)= -0.19235462 E(CORR)= -290.22253598 Delta=-3.66D-06
NORM(A)= 0.10530367D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.1276032D-05 conv= 1.00D-05.
RLE energy= -0.1923544989
DE(Corr)= -0.19235436 E(CORR)= -290.22253572 Delta= 2.65D-07
NORM(A)= 0.10530374D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.2044092D-05 conv= 1.00D-05.
RLE energy= -0.1923543882
DE(Corr)= -0.19235458 E(CORR)= -290.22253594 Delta=-2.25D-07
NORM(A)= 0.10530368D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.2222298D-06 conv= 1.00D-05.
RLE energy= -0.1923544301
DE(Corr)= -0.19235443 E(CORR)= -290.22253579 Delta= 1.48D-07
NORM(A)= 0.10530368D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.3038092D-06 conv= 1.00D-05.
RLE energy= -0.1923544581
DE(Corr)= -0.19235444 E(CORR)= -290.22253580 Delta=-6.68D-09
NORM(A)= 0.10530368D+01
CI/CC converged in 13 iterations to DelEn=-6.68D-09 Conv= 1.00D-07 ErrA1= 1.30D-06 Conv= 1.00D-05
Largest amplitude= 9.84D-02
Time for triples= 30.75 seconds.
T4(CCSD)= -0.50801414D-02
T5(CCSD)= 0.13116557D-03
CCSD(T)= -0.29022748478D+03
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 22:37:52 2019, MaxMem= 33554432 cpu: 36.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1)
Virtual (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (A1) (B1)
(B2) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1)
(A2) (B1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1)
(A1) (B2) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (B2)
(A1) (B1) (B2) (A2) (B1) (A1) (A1) (A2) (B2) (B1)
(B2) (A1) (B2) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -68.80206 -6.14725 -4.25004 -4.24856 -4.24794
Alpha occ. eigenvalues -- -0.67339 -0.45577 -0.33926
Alpha virt. eigenvalues -- 0.00776 0.14051 0.17787 0.28317 0.31238
Alpha virt. eigenvalues -- 0.34377 0.34909 0.35194 0.36362 0.39472
Alpha virt. eigenvalues -- 0.43774 0.48584 0.61812 0.68330 0.92230
Alpha virt. eigenvalues -- 0.97234 0.97837 1.01753 1.12915 1.16956
Alpha virt. eigenvalues -- 1.18372 1.18908 1.20301 1.21074 1.33182
Alpha virt. eigenvalues -- 1.34367 1.43214 1.49493 1.51070 1.56622
Alpha virt. eigenvalues -- 1.65061 1.78677 2.40734 2.47957 2.66682
Alpha virt. eigenvalues -- 2.69483 3.04072 3.48794 3.49600 3.53180
Alpha virt. eigenvalues -- 3.63823 3.65191 3.76297 3.81808 3.81836
Alpha virt. eigenvalues -- 3.99638 4.17914 4.21506 4.21842 4.25524
Alpha virt. eigenvalues -- 4.32922 4.41661 4.84857 5.08566
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (B1)--O (B2)--O (A1)--O
Eigenvalues -- -68.80206 -6.14725 -4.25004 -4.24856 -4.24794
1 1 Si 1S 1.00207 -0.26728 0.00000 0.00000 -0.00158
2 2S -0.00728 1.00423 0.00000 0.00000 0.00761
3 3S 0.00060 -0.01292 0.00000 0.00000 0.00093
4 4S -0.00110 0.04970 0.00000 0.00000 -0.00274
5 5S -0.00024 0.00302 0.00000 0.00000 -0.00004
6 6PX 0.00000 0.00000 0.91896 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.92140 0.00000
8 6PZ -0.00009 -0.00425 0.00000 0.00000 0.92227
9 7PX 0.00000 0.00000 0.00316 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00461 0.00000
11 7PZ -0.00005 0.00247 0.00000 0.00000 0.00393
12 8PX 0.00000 0.00000 0.13571 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.13165 0.00000
14 8PZ 0.00007 -0.00223 0.00000 0.00000 0.13027
15 9PX 0.00000 0.00000 0.00021 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 -0.00020 0.00000
17 9PZ 0.00005 -0.00041 0.00000 0.00000 -0.00021
18 10D 0 0.00000 0.00013 0.00000 0.00000 0.00069
19 10D+1 0.00000 0.00000 0.00073 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00027 0.00000
21 10D+2 0.00000 0.00004 0.00000 0.00000 0.00007
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00001 -0.00087 0.00000 0.00000 -0.00096
24 11D+1 0.00000 0.00000 -0.00080 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 -0.00130 0.00000
26 11D+2 0.00001 0.00108 0.00000 0.00000 0.00005
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 -0.00012 0.00000 0.00000 -0.00024
29 12F+1 0.00000 0.00000 -0.00028 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00021 0.00000
31 12F+2 0.00000 -0.00054 0.00000 0.00000 0.00004
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00027 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00008 0.00000
35 2 H 1S 0.00000 0.00000 0.00000 0.00078 -0.00070
36 2S -0.00003 0.00237 0.00000 -0.00017 -0.00043
37 3S 0.00006 -0.00054 0.00000 0.00007 -0.00008
38 4PX 0.00000 0.00000 0.00005 0.00000 0.00000
39 4PY 0.00000 -0.00002 0.00000 -0.00013 0.00019
40 4PZ 0.00000 0.00002 0.00000 0.00020 -0.00014
41 5PX 0.00000 0.00000 0.00029 0.00000 0.00000
42 5PY 0.00000 -0.00089 0.00000 0.00041 0.00008
43 5PZ 0.00000 0.00082 0.00000 -0.00025 0.00009
44 6D 0 0.00001 0.00003 0.00000 0.00000 -0.00003
45 6D+1 0.00000 0.00000 0.00003 0.00000 0.00000
46 6D-1 -0.00002 -0.00020 0.00000 0.00021 -0.00009
47 6D+2 -0.00001 -0.00015 0.00000 0.00012 -0.00006
48 6D-2 0.00000 0.00000 -0.00004 0.00000 0.00000
49 3 H 1S 0.00000 0.00000 0.00000 -0.00078 -0.00070
50 2S -0.00003 0.00237 0.00000 0.00017 -0.00043
51 3S 0.00006 -0.00054 0.00000 -0.00007 -0.00008
52 4PX 0.00000 0.00000 0.00005 0.00000 0.00000
53 4PY 0.00000 0.00002 0.00000 -0.00013 -0.00019
54 4PZ 0.00000 0.00002 0.00000 -0.00020 -0.00014
55 5PX 0.00000 0.00000 0.00029 0.00000 0.00000
56 5PY 0.00000 0.00089 0.00000 0.00041 -0.00008
57 5PZ 0.00000 0.00082 0.00000 0.00025 0.00009
58 6D 0 0.00001 0.00003 0.00000 0.00000 -0.00003
59 6D+1 0.00000 0.00000 0.00003 0.00000 0.00000
60 6D-1 0.00002 0.00020 0.00000 0.00021 0.00009
61 6D+2 -0.00001 -0.00015 0.00000 -0.00012 -0.00006
62 6D-2 0.00000 0.00000 0.00004 0.00000 0.00000
6 7 8 9 10
(A1)--O (B2)--O (A1)--O (B1)--V (B2)--V
Eigenvalues -- -0.67339 -0.45577 -0.33926 0.00776 0.14051
1 1 Si 1S 0.05512 0.00000 0.03364 0.00000 0.00000
2 2S -0.21659 0.00000 -0.13671 0.00000 0.00000
3 3S 0.46136 0.00000 0.30099 0.00000 0.00000
4 4S 0.06413 0.00000 0.05697 0.00000 0.00000
5 5S 0.18274 0.00000 0.37351 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 -0.15917 0.00000
7 6PY 0.00000 -0.13774 0.00000 0.00000 -0.08951
8 6PZ 0.05100 0.00000 -0.15435 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.32637 0.00000
10 7PY 0.00000 0.34356 0.00000 0.00000 0.21066
11 7PZ -0.09839 0.00000 0.39295 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.04969 0.00000
13 8PY 0.00000 0.03586 0.00000 0.00000 0.03283
14 8PZ -0.01130 0.00000 0.04807 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.72987 0.00000
16 9PY 0.00000 0.14611 0.00000 0.00000 1.62343
17 9PZ -0.00974 0.00000 0.29342 0.00000 0.00000
18 10D 0 0.00939 0.00000 -0.01878 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 -0.01558 0.00000
20 10D-1 0.00000 -0.08213 0.00000 0.00000 -0.10271
21 10D+2 -0.01544 0.00000 0.03389 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00989 0.00000 -0.01637 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 -0.00091 0.00000
25 11D-1 0.00000 -0.08020 0.00000 0.00000 0.08027
26 11D+2 -0.02029 0.00000 0.02665 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00495 0.00000 -0.00906 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 -0.00605 0.00000
30 12F-1 0.00000 0.02093 0.00000 0.00000 0.01245
31 12F+2 0.01198 0.00000 -0.00683 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00356 0.00000
34 12F-3 0.00000 -0.00521 0.00000 0.00000 -0.00886
35 2 H 1S 0.09717 0.13363 -0.07214 0.00000 -0.06179
36 2S 0.16018 0.21750 -0.13034 0.00000 -0.17054
37 3S 0.06808 0.15966 -0.11967 0.00000 -1.24802
38 4PX 0.00000 0.00000 0.00000 0.00540 0.00000
39 4PY -0.00543 -0.00262 0.00281 0.00000 -0.00323
40 4PZ 0.00456 0.00485 0.00056 0.00000 0.00982
41 5PX 0.00000 0.00000 0.00000 0.00548 0.00000
42 5PY -0.00974 0.00139 0.00466 0.00000 0.03999
43 5PZ 0.00856 0.00684 0.00301 0.00000 -0.04476
44 6D 0 0.00024 0.00078 0.00067 0.00000 0.00158
45 6D+1 0.00000 0.00000 0.00000 0.00099 0.00000
46 6D-1 -0.00251 -0.00053 0.00103 0.00000 0.00059
47 6D+2 -0.00115 0.00068 0.00074 0.00000 -0.00052
48 6D-2 0.00000 0.00000 0.00000 -0.00084 0.00000
49 3 H 1S 0.09717 -0.13363 -0.07214 0.00000 0.06179
50 2S 0.16018 -0.21750 -0.13034 0.00000 0.17054
51 3S 0.06808 -0.15966 -0.11967 0.00000 1.24802
52 4PX 0.00000 0.00000 0.00000 0.00540 0.00000
53 4PY 0.00543 -0.00262 -0.00281 0.00000 -0.00323
54 4PZ 0.00456 -0.00485 0.00056 0.00000 -0.00982
55 5PX 0.00000 0.00000 0.00000 0.00548 0.00000
56 5PY 0.00974 0.00139 -0.00466 0.00000 0.03999
57 5PZ 0.00856 -0.00684 0.00301 0.00000 0.04476
58 6D 0 0.00024 -0.00078 0.00067 0.00000 -0.00158
59 6D+1 0.00000 0.00000 0.00000 0.00099 0.00000
60 6D-1 0.00251 -0.00053 -0.00103 0.00000 0.00059
61 6D+2 -0.00115 -0.00068 0.00074 0.00000 0.00052
62 6D-2 0.00000 0.00000 0.00000 0.00084 0.00000
11 12 13 14 15
(A1)--V (A1)--V (B2)--V (A1)--V (A2)--V
Eigenvalues -- 0.17787 0.28317 0.31238 0.34377 0.34909
1 1 Si 1S 0.03261 -0.03162 0.00000 0.00499 0.00000
2 2S -0.08881 -0.10667 0.00000 0.01190 0.00000
3 3S 0.40206 -0.85278 0.00000 0.12509 0.00000
4 4S -0.00896 -0.09057 0.00000 0.01849 0.00000
5 5S 2.33898 1.43280 0.00000 -0.33033 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.09156 0.00000 0.00000
8 6PZ 0.06090 -0.02523 0.00000 -0.01184 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 -0.77219 0.00000 0.00000
11 7PZ -0.18896 0.21790 0.00000 0.05763 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 -0.00022 0.00000 0.00000
14 8PZ -0.02316 0.00372 0.00000 0.00558 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.04400 0.00000 0.00000
17 9PZ -1.82152 -0.79454 0.00000 0.08754 0.00000
18 10D 0 0.08954 -0.08662 0.00000 0.87166 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.24352 0.00000 0.00000
21 10D+2 -0.04322 0.35706 0.00000 0.38406 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.96159
23 11D 0 -0.02630 -0.01382 0.00000 0.05117 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.07696 0.00000 0.00000
26 11D+2 0.04591 0.03587 0.00000 0.02608 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.05127
28 12F 0 0.00024 0.00713 0.00000 -0.04459 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00399 0.00000 0.00000
31 12F+2 0.01308 0.03568 0.00000 -0.02161 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 -0.03698
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 -0.00757 0.00000 0.00000
35 2 H 1S -0.04616 -0.02801 -0.01914 0.00162 0.00000
36 2S 0.01561 -0.43760 -0.45758 0.00268 0.00000
37 3S -2.01975 0.03509 1.42496 0.12936 0.00000
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00564
39 4PY -0.01701 -0.00040 0.01590 -0.00630 0.00000
40 4PZ 0.00836 -0.00666 -0.01150 -0.00641 0.00000
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00784
42 5PY 0.07091 0.03895 -0.06221 -0.01209 0.00000
43 5PZ -0.04112 -0.02193 0.04090 0.00656 0.00000
44 6D 0 -0.00049 0.00031 0.00339 0.00894 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00593
46 6D-1 0.00167 -0.00191 -0.00904 -0.00177 0.00000
47 6D+2 0.00203 -0.00025 -0.00479 0.00524 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00506
49 3 H 1S -0.04616 -0.02801 0.01914 0.00162 0.00000
50 2S 0.01561 -0.43760 0.45758 0.00268 0.00000
51 3S -2.01975 0.03509 -1.42496 0.12936 0.00000
52 4PX 0.00000 0.00000 0.00000 0.00000 -0.00564
53 4PY 0.01701 0.00040 0.01590 0.00630 0.00000
54 4PZ 0.00836 -0.00666 0.01150 -0.00641 0.00000
55 5PX 0.00000 0.00000 0.00000 0.00000 -0.00784
56 5PY -0.07091 -0.03895 -0.06221 0.01209 0.00000
57 5PZ -0.04112 -0.02193 -0.04090 0.00656 0.00000
58 6D 0 -0.00049 0.00031 -0.00339 0.00894 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00593
60 6D-1 -0.00167 0.00191 -0.00904 0.00177 0.00000
61 6D+2 0.00203 -0.00025 0.00479 0.00524 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00506
16 17 18 19 20
(B1)--V (A1)--V (B1)--V (B2)--V (A1)--V
Eigenvalues -- 0.35194 0.36362 0.39472 0.43774 0.48584
1 1 Si 1S 0.00000 -0.04076 0.00000 0.00000 -0.04215
2 2S 0.00000 -0.07515 0.00000 0.00000 -0.06007
3 3S 0.00000 -0.95625 0.00000 0.00000 -0.98495
4 4S 0.00000 -0.07018 0.00000 0.00000 -0.39473
5 5S 0.00000 1.69574 0.00000 0.00000 5.87402
6 6PX -0.00842 0.00000 -0.17762 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.14698 0.00000
8 6PZ 0.00000 0.11680 0.00000 0.00000 -0.08455
9 7PX 0.01882 0.00000 1.28577 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 -0.33818 0.00000
11 7PZ 0.00000 -0.95380 0.00000 0.00000 -0.08528
12 8PX 0.00644 0.00000 0.00090 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 -0.07537 0.00000
14 8PZ 0.00000 0.00019 0.00000 0.00000 0.07042
15 9PX 0.00724 0.00000 -1.17569 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 2.66326 0.00000
17 9PZ 0.00000 0.64482 0.00000 0.00000 -2.93821
18 10D 0 0.00000 -0.06926 0.00000 0.00000 0.62476
19 10D+1 0.96198 0.00000 0.05308 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 -1.61952 0.00000
21 10D+2 0.00000 0.18276 0.00000 0.00000 -1.17828
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.03438 0.00000 0.00000 0.06246
24 11D+1 0.05260 0.00000 -0.01699 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 -0.15400 0.00000
26 11D+2 0.00000 -0.02097 0.00000 0.00000 -0.12678
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.01681 0.00000 0.00000 0.04973
29 12F+1 -0.02494 0.00000 -0.01920 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.21965 0.00000
31 12F+2 0.00000 0.00081 0.00000 0.00000 0.22321
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.01655 0.00000 0.02136 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 -0.10273 0.00000
35 2 H 1S 0.00000 0.00747 0.00000 0.07632 0.06450
36 2S 0.00000 0.20663 0.00000 -0.36539 -0.39594
37 3S 0.00000 -0.60979 0.00000 -2.35450 -3.08339
38 4PX -0.00574 0.00000 -0.00834 0.00000 0.00000
39 4PY 0.00000 -0.00182 0.00000 -0.01252 -0.02364
40 4PZ 0.00000 0.00912 0.00000 0.02093 0.01657
41 5PX -0.00618 0.00000 0.07833 0.00000 0.00000
42 5PY 0.00000 0.00144 0.00000 0.24055 0.31089
43 5PZ 0.00000 -0.06811 0.00000 -0.28210 -0.28003
44 6D 0 0.00000 -0.00198 0.00000 0.00071 -0.00867
45 6D+1 0.00394 0.00000 0.00071 0.00000 0.00000
46 6D-1 0.00000 0.00732 0.00000 0.01825 0.01602
47 6D+2 0.00000 0.00215 0.00000 0.00833 0.01138
48 6D-2 -0.00564 0.00000 -0.00132 0.00000 0.00000
49 3 H 1S 0.00000 0.00747 0.00000 -0.07632 0.06450
50 2S 0.00000 0.20663 0.00000 0.36539 -0.39594
51 3S 0.00000 -0.60979 0.00000 2.35450 -3.08339
52 4PX -0.00574 0.00000 -0.00834 0.00000 0.00000
53 4PY 0.00000 0.00182 0.00000 -0.01252 0.02364
54 4PZ 0.00000 0.00912 0.00000 -0.02093 0.01657
55 5PX -0.00618 0.00000 0.07833 0.00000 0.00000
56 5PY 0.00000 -0.00144 0.00000 0.24055 -0.31089
57 5PZ 0.00000 -0.06811 0.00000 0.28210 -0.28003
58 6D 0 0.00000 -0.00198 0.00000 -0.00071 -0.00867
59 6D+1 0.00394 0.00000 0.00071 0.00000 0.00000
60 6D-1 0.00000 -0.00732 0.00000 0.01825 -0.01602
61 6D+2 0.00000 0.00215 0.00000 -0.00833 0.01138
62 6D-2 0.00564 0.00000 0.00132 0.00000 0.00000
21 22 23 24 25
(A1)--V (B2)--V (A2)--V (B2)--V (B1)--V
Eigenvalues -- 0.61812 0.68330 0.92230 0.97234 0.97837
1 1 Si 1S -0.01942 0.00000 0.00000 0.00000 0.00000
2 2S 0.10885 0.00000 0.00000 0.00000 0.00000
3 3S -0.13448 0.00000 0.00000 0.00000 0.00000
4 4S -0.04847 0.00000 0.00000 0.00000 0.00000
5 5S 0.24879 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.03354
7 6PY 0.00000 0.08608 0.00000 0.05521 0.00000
8 6PZ -0.11645 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.27127
10 7PY 0.00000 -0.85439 0.00000 -0.21313 0.00000
11 7PZ 0.61544 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.00389
13 8PY 0.00000 0.01404 0.00000 -0.03052 0.00000
14 8PZ 0.02937 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.20887
16 9PY 0.00000 -0.41958 0.00000 -0.31287 0.00000
17 9PZ -0.28482 0.00000 0.00000 0.00000 0.00000
18 10D 0 -0.15118 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.61858
20 10D-1 0.00000 1.58465 0.00000 0.28091 0.00000
21 10D+2 0.68307 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 -0.63469 0.00000 0.00000
23 11D 0 0.01279 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.13794
25 11D-1 0.00000 -0.02566 0.00000 0.04668 0.00000
26 11D+2 -0.06966 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.12647 0.00000 0.00000
28 12F 0 -0.00891 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.19632
30 12F-1 0.00000 -0.04652 0.00000 -0.08749 0.00000
31 12F+2 0.06496 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 -0.24578 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 -0.30000
34 12F-3 0.00000 -0.00796 0.00000 -0.29803 0.00000
35 2 H 1S 0.07909 0.03112 0.00000 0.00100 0.00000
36 2S 1.00718 1.38757 0.00000 0.36142 0.00000
37 3S -0.73089 -0.03589 0.00000 -0.08150 0.00000
38 4PX 0.00000 0.00000 -0.06158 0.00000 -0.06118
39 4PY -0.01868 0.00159 0.00000 -0.04037 0.00000
40 4PZ 0.00226 0.01233 0.00000 -0.03583 0.00000
41 5PX 0.00000 0.00000 0.73893 0.00000 0.73507
42 5PY 0.20936 -0.13835 0.00000 0.56315 0.00000
43 5PZ -0.01370 -0.08317 0.00000 0.41432 0.00000
44 6D 0 0.00292 -0.00064 0.00000 -0.00801 0.00000
45 6D+1 0.00000 0.00000 -0.00331 0.00000 -0.00455
46 6D-1 0.00013 -0.01039 0.00000 0.00763 0.00000
47 6D+2 0.00367 -0.00246 0.00000 -0.01401 0.00000
48 6D-2 0.00000 0.00000 0.00343 0.00000 0.00545
49 3 H 1S 0.07909 -0.03112 0.00000 -0.00100 0.00000
50 2S 1.00718 -1.38757 0.00000 -0.36142 0.00000
51 3S -0.73089 0.03589 0.00000 0.08150 0.00000
52 4PX 0.00000 0.00000 0.06158 0.00000 -0.06118
53 4PY 0.01868 0.00159 0.00000 -0.04037 0.00000
54 4PZ 0.00226 -0.01233 0.00000 0.03583 0.00000
55 5PX 0.00000 0.00000 -0.73893 0.00000 0.73507
56 5PY -0.20936 -0.13835 0.00000 0.56315 0.00000
57 5PZ -0.01370 0.08317 0.00000 -0.41432 0.00000
58 6D 0 0.00292 0.00064 0.00000 0.00801 0.00000
59 6D+1 0.00000 0.00000 0.00331 0.00000 -0.00455
60 6D-1 -0.00013 -0.01039 0.00000 0.00763 0.00000
61 6D+2 0.00367 0.00246 0.00000 0.01401 0.00000
62 6D-2 0.00000 0.00000 0.00343 0.00000 -0.00545
26 27 28 29 30
(A1)--V (B2)--V (A1)--V (A2)--V (B1)--V
Eigenvalues -- 1.01753 1.12915 1.16956 1.18372 1.18908
1 1 Si 1S -0.00357 0.00000 0.01264 0.00000 0.00000
2 2S -0.06394 0.00000 0.15457 0.00000 0.00000
3 3S -0.21863 0.00000 0.59536 0.00000 0.00000
4 4S 0.00526 0.00000 -0.26183 0.00000 0.00000
5 5S 0.40329 0.00000 2.15606 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00189
7 6PY 0.00000 -0.02700 0.00000 0.00000 0.00000
8 6PZ 0.04521 0.00000 -0.02478 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.02702
10 7PY 0.00000 -1.35544 0.00000 0.00000 0.00000
11 7PZ -0.15907 0.00000 -0.80800 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.00784
13 8PY 0.00000 0.10343 0.00000 0.00000 0.00000
14 8PZ -0.02353 0.00000 0.06766 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.01762
16 9PY 0.00000 -1.29696 0.00000 0.00000 0.00000
17 9PZ -0.39010 0.00000 -1.01372 0.00000 0.00000
18 10D 0 0.87324 0.00000 0.53229 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.75147
20 10D-1 0.00000 1.83132 0.00000 0.00000 0.00000
21 10D+2 0.39107 0.00000 -1.02888 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 -0.76893 0.00000
23 11D 0 -0.16457 0.00000 -0.37579 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 1.18162
25 11D-1 0.00000 -0.58209 0.00000 0.00000 0.00000
26 11D+2 -0.21199 0.00000 0.84577 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 1.23078 0.00000
28 12F 0 0.34290 0.00000 0.26354 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 -0.14303
30 12F-1 0.00000 -0.32121 0.00000 0.00000 0.00000
31 12F+2 -0.12645 0.00000 -0.02318 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.11434 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 -0.26464
34 12F-3 0.00000 -0.02270 0.00000 0.00000 0.00000
35 2 H 1S 0.00101 0.00867 -0.01941 0.00000 0.00000
36 2S -0.22724 0.76701 -0.35942 0.00000 0.00000
37 3S -0.04749 1.71607 -1.40222 0.00000 0.00000
38 4PX 0.00000 0.00000 0.00000 0.01489 -0.01299
39 4PY -0.04270 0.02822 -0.03021 0.00000 0.00000
40 4PZ -0.04868 -0.03739 0.02245 0.00000 0.00000
41 5PX 0.00000 0.00000 0.00000 -0.01608 0.00395
42 5PY 0.45806 -0.68814 0.51559 0.00000 0.00000
43 5PZ 0.64254 0.75224 -0.46194 0.00000 0.00000
44 6D 0 0.00186 -0.00339 -0.01256 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.02326 -0.01003
46 6D-1 -0.00626 -0.01979 0.00076 0.00000 0.00000
47 6D+2 0.00980 -0.00914 0.00837 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 -0.01562 0.02536
49 3 H 1S 0.00101 -0.00867 -0.01941 0.00000 0.00000
50 2S -0.22724 -0.76701 -0.35942 0.00000 0.00000
51 3S -0.04749 -1.71607 -1.40222 0.00000 0.00000
52 4PX 0.00000 0.00000 0.00000 -0.01489 -0.01299
53 4PY 0.04270 0.02822 0.03021 0.00000 0.00000
54 4PZ -0.04868 0.03739 0.02245 0.00000 0.00000
55 5PX 0.00000 0.00000 0.00000 0.01608 0.00395
56 5PY -0.45806 -0.68814 -0.51559 0.00000 0.00000
57 5PZ 0.64254 -0.75224 -0.46194 0.00000 0.00000
58 6D 0 0.00186 0.00339 -0.01256 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 -0.02326 -0.01003
60 6D-1 0.00626 -0.01979 -0.00076 0.00000 0.00000
61 6D+2 0.00980 0.00914 0.00837 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 -0.01562 -0.02536
31 32 33 34 35
(A1)--V (B1)--V (B2)--V (A1)--V (B1)--V
Eigenvalues -- 1.20301 1.21074 1.33182 1.34367 1.43214
1 1 Si 1S -0.00105 0.00000 0.00000 -0.00055 0.00000
2 2S -0.01292 0.00000 0.00000 -0.05076 0.00000
3 3S -0.05116 0.00000 0.00000 -0.13799 0.00000
4 4S 0.02066 0.00000 0.00000 -0.13796 0.00000
5 5S -0.20566 0.00000 0.00000 1.75244 0.00000
6 6PX 0.00000 -0.00062 0.00000 0.00000 0.07138
7 6PY 0.00000 0.00000 0.07402 0.00000 0.00000
8 6PZ 0.00408 0.00000 0.00000 0.05695 0.00000
9 7PX 0.00000 0.00419 0.00000 0.00000 -0.23551
10 7PY 0.00000 0.00000 -0.58731 0.00000 0.00000
11 7PZ 0.10815 0.00000 0.00000 -0.34881 0.00000
12 8PX 0.00000 -0.00013 0.00000 0.00000 -0.07531
13 8PY 0.00000 0.00000 -0.05453 0.00000 0.00000
14 8PZ -0.01385 0.00000 0.00000 -0.04085 0.00000
15 9PX 0.00000 -0.01157 0.00000 0.00000 -0.27989
16 9PY 0.00000 0.00000 -0.87417 0.00000 0.00000
17 9PZ 0.06458 0.00000 0.00000 -1.03864 0.00000
18 10D 0 -0.71002 0.00000 0.00000 0.64153 0.00000
19 10D+1 0.00000 -0.18752 0.00000 0.00000 0.50151
20 10D-1 0.00000 0.00000 1.14008 0.00000 0.00000
21 10D+2 -0.23876 0.00000 0.00000 -0.65436 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 1.10746 0.00000 0.00000 -0.13755 0.00000
24 11D+1 0.00000 0.33684 0.00000 0.00000 0.09170
25 11D-1 0.00000 0.00000 -0.20473 0.00000 0.00000
26 11D+2 0.46108 0.00000 0.00000 0.46843 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.19710 0.00000 0.00000 -0.27680 0.00000
29 12F+1 0.00000 0.79379 0.00000 0.00000 -0.64964
30 12F-1 0.00000 0.00000 -0.16499 0.00000 0.00000
31 12F+2 -0.04886 0.00000 0.00000 1.01481 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.53166 0.00000 0.00000 0.88794
34 12F-3 0.00000 0.00000 1.06713 0.00000 0.00000
35 2 H 1S 0.00248 0.00000 -0.02994 0.05970 0.00000
36 2S 0.03148 0.00000 0.93381 -0.87409 0.00000
37 3S 0.13016 0.00000 0.44684 -0.61516 0.00000
38 4PX 0.00000 -0.00530 0.00000 0.00000 -0.06127
39 4PY -0.01057 0.00000 -0.02628 0.00153 0.00000
40 4PZ -0.01739 0.00000 -0.01895 -0.03482 0.00000
41 5PX 0.00000 0.02103 0.00000 0.00000 0.83193
42 5PY -0.03454 0.00000 0.21709 0.23005 0.00000
43 5PZ 0.06843 0.00000 0.44864 0.23271 0.00000
44 6D 0 -0.03360 0.00000 0.00324 -0.00715 0.00000
45 6D+1 0.00000 -0.01770 0.00000 0.00000 0.01440
46 6D-1 -0.00006 0.00000 -0.01649 0.02208 0.00000
47 6D+2 -0.01812 0.00000 0.00258 0.00102 0.00000
48 6D-2 0.00000 -0.00680 0.00000 0.00000 -0.00687
49 3 H 1S 0.00248 0.00000 0.02994 0.05970 0.00000
50 2S 0.03148 0.00000 -0.93381 -0.87409 0.00000
51 3S 0.13016 0.00000 -0.44684 -0.61516 0.00000
52 4PX 0.00000 -0.00530 0.00000 0.00000 -0.06127
53 4PY 0.01057 0.00000 -0.02628 -0.00153 0.00000
54 4PZ -0.01739 0.00000 0.01895 -0.03482 0.00000
55 5PX 0.00000 0.02103 0.00000 0.00000 0.83193
56 5PY 0.03454 0.00000 0.21709 -0.23005 0.00000
57 5PZ 0.06843 0.00000 -0.44864 0.23271 0.00000
58 6D 0 -0.03360 0.00000 -0.00324 -0.00715 0.00000
59 6D+1 0.00000 -0.01770 0.00000 0.00000 0.01440
60 6D-1 0.00006 0.00000 -0.01649 -0.02208 0.00000
61 6D+2 -0.01812 0.00000 -0.00258 0.00102 0.00000
62 6D-2 0.00000 0.00680 0.00000 0.00000 0.00687
36 37 38 39 40
(B2)--V (A2)--V (A1)--V (A1)--V (B2)--V
Eigenvalues -- 1.49493 1.51070 1.56622 1.65061 1.78677
1 1 Si 1S 0.00000 0.00000 0.03048 0.05669 0.00000
2 2S 0.00000 0.00000 -0.04675 -0.36334 0.00000
3 3S 0.00000 0.00000 0.63685 0.65102 0.00000
4 4S 0.00000 0.00000 0.18838 0.69312 0.00000
5 5S 0.00000 0.00000 1.65081 2.70894 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY -0.03357 0.00000 0.00000 0.00000 -0.19524
8 6PZ 0.00000 0.00000 0.08670 0.05394 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.09098 0.00000 0.00000 0.00000 1.96981
11 7PZ 0.00000 0.00000 -1.16725 -1.66019 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.03206 0.00000 0.00000 0.00000 0.29379
14 8PZ 0.00000 0.00000 -0.09883 -0.05359 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.37710 0.00000 0.00000 0.00000 0.93413
17 9PZ 0.00000 0.00000 -0.87607 -0.97308 0.00000
18 10D 0 0.00000 0.00000 0.77188 -0.11413 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 -0.94736 0.00000 0.00000 0.00000 -1.10486
21 10D+2 0.00000 0.00000 0.14936 -0.86379 0.00000
22 10D-2 0.00000 -0.53619 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.28389 0.26140 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.32329 0.00000 0.00000 0.00000 -1.41866
26 11D+2 0.00000 0.00000 -0.36722 -0.59818 0.00000
27 11D-2 0.00000 -0.07078 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 -0.81301 0.78693 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 1.27134 0.00000 0.00000 0.00000 0.91890
31 12F+2 0.00000 0.00000 -0.03624 1.05554 0.00000
32 12F-2 0.00000 1.24549 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.03347 0.00000 0.00000 0.00000 -0.31836
35 2 H 1S 0.10395 0.00000 -0.12203 0.00238 -0.08456
36 2S -0.95578 0.00000 -0.42494 -1.57720 -1.73130
37 3S 0.03763 0.00000 -1.07564 -1.24228 -1.05195
38 4PX 0.00000 -0.06438 0.00000 0.00000 0.00000
39 4PY 0.00295 0.00000 -0.10437 -0.03199 -0.08703
40 4PZ -0.05659 0.00000 0.01013 0.08535 0.08011
41 5PX 0.00000 0.85129 0.00000 0.00000 0.00000
42 5PY 0.24569 0.00000 1.25956 0.58669 1.24249
43 5PZ 0.44530 0.00000 -0.06127 -1.34521 -1.05373
44 6D 0 0.00679 0.00000 0.01370 -0.01939 0.00146
45 6D+1 0.00000 0.01183 0.00000 0.00000 0.00000
46 6D-1 0.01356 0.00000 0.00116 0.01550 0.01830
47 6D+2 0.02886 0.00000 -0.00764 0.00824 0.01984
48 6D-2 0.00000 -0.02102 0.00000 0.00000 0.00000
49 3 H 1S -0.10395 0.00000 -0.12203 0.00238 0.08456
50 2S 0.95578 0.00000 -0.42494 -1.57720 1.73130
51 3S -0.03763 0.00000 -1.07564 -1.24228 1.05195
52 4PX 0.00000 0.06438 0.00000 0.00000 0.00000
53 4PY 0.00295 0.00000 0.10437 0.03199 -0.08703
54 4PZ 0.05659 0.00000 0.01013 0.08535 -0.08011
55 5PX 0.00000 -0.85129 0.00000 0.00000 0.00000
56 5PY 0.24569 0.00000 -1.25956 -0.58669 1.24249
57 5PZ -0.44530 0.00000 -0.06127 -1.34521 1.05373
58 6D 0 -0.00679 0.00000 0.01370 -0.01939 -0.00146
59 6D+1 0.00000 -0.01183 0.00000 0.00000 0.00000
60 6D-1 0.01356 0.00000 -0.00116 -0.01550 0.01830
61 6D+2 -0.02886 0.00000 -0.00764 0.00824 -0.01984
62 6D-2 0.00000 -0.02102 0.00000 0.00000 0.00000
41 42 43 44 45
(A1)--V (B1)--V (A1)--V (B2)--V (B2)--V
Eigenvalues -- 2.40734 2.47957 2.66682 2.69483 3.04072
1 1 Si 1S -0.00804 0.00000 0.00614 0.00000 0.00000
2 2S 1.53995 0.00000 0.66868 0.00000 0.00000
3 3S 2.62904 0.00000 1.34264 0.00000 0.00000
4 4S -2.35237 0.00000 -1.03333 0.00000 0.00000
5 5S -1.62506 0.00000 -0.29075 0.00000 0.00000
6 6PX 0.00000 -0.83870 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.60629 0.63648
8 6PZ 0.59420 0.00000 -0.35354 0.00000 0.00000
9 7PX 0.00000 -1.31127 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 1.74197 3.07367
11 7PZ 0.87881 0.00000 -0.86411 0.00000 0.00000
12 8PX 0.00000 1.66406 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 -1.27099 -1.34104
14 8PZ -1.17446 0.00000 0.75247 0.00000 0.00000
15 9PX 0.00000 0.41936 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.10832 0.53908
17 9PZ 0.06270 0.00000 0.25360 0.00000 0.00000
18 10D 0 -0.23997 0.00000 -0.07942 0.00000 0.00000
19 10D+1 0.00000 0.10978 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 -0.62125 -1.61846
21 10D+2 0.02503 0.00000 -0.07119 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.04552 0.00000 0.09753 0.00000 0.00000
24 11D+1 0.00000 -0.00541 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 -0.42726 -0.78760
26 11D+2 -0.07476 0.00000 -0.16560 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.15322 0.00000 0.17616 0.00000 0.00000
29 12F+1 0.00000 -0.06434 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.52031 0.61527
31 12F+2 0.08538 0.00000 0.39834 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.09030 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 -0.24940 -0.35165
35 2 H 1S -0.18714 0.00000 -0.90510 -0.69666 0.86467
36 2S 0.14395 0.00000 0.57430 -0.14381 -2.96241
37 3S 0.31569 0.00000 -0.29948 -0.65570 -0.33286
38 4PX 0.00000 -0.01307 0.00000 0.00000 0.00000
39 4PY -0.01638 0.00000 0.00864 -0.03875 -0.02389
40 4PZ 0.02415 0.00000 0.00659 0.01803 0.03595
41 5PX 0.00000 0.16578 0.00000 0.00000 0.00000
42 5PY -0.09305 0.00000 0.09218 0.37923 0.81033
43 5PZ -0.19747 0.00000 -0.23775 -0.35411 -0.92519
44 6D 0 0.02617 0.00000 -0.02479 -0.06459 0.03073
45 6D+1 0.00000 -0.01118 0.00000 0.00000 0.00000
46 6D-1 -0.05788 0.00000 0.17056 0.15391 -0.07273
47 6D+2 -0.00848 0.00000 0.07877 0.11519 0.04601
48 6D-2 0.00000 0.02014 0.00000 0.00000 0.00000
49 3 H 1S -0.18714 0.00000 -0.90510 0.69666 -0.86467
50 2S 0.14395 0.00000 0.57430 0.14381 2.96241
51 3S 0.31569 0.00000 -0.29948 0.65570 0.33286
52 4PX 0.00000 -0.01307 0.00000 0.00000 0.00000
53 4PY 0.01638 0.00000 -0.00864 -0.03875 -0.02389
54 4PZ 0.02415 0.00000 0.00659 -0.01803 -0.03595
55 5PX 0.00000 0.16578 0.00000 0.00000 0.00000
56 5PY 0.09305 0.00000 -0.09218 0.37923 0.81033
57 5PZ -0.19747 0.00000 -0.23775 0.35411 0.92519
58 6D 0 0.02617 0.00000 -0.02479 0.06459 -0.03073
59 6D+1 0.00000 -0.01118 0.00000 0.00000 0.00000
60 6D-1 0.05788 0.00000 -0.17056 0.15391 -0.07273
61 6D+2 -0.00848 0.00000 0.07877 -0.11519 -0.04601
62 6D-2 0.00000 -0.02014 0.00000 0.00000 0.00000
46 47 48 49 50
(A2)--V (A1)--V (B2)--V (A1)--V (B1)--V
Eigenvalues -- 3.48794 3.49600 3.53180 3.63823 3.65191
1 1 Si 1S 0.00000 0.02841 0.00000 0.02606 0.00000
2 2S 0.00000 1.37199 0.00000 1.37818 0.00000
3 3S 0.00000 3.18340 0.00000 3.13871 0.00000
4 4S 0.00000 -2.01194 0.00000 -2.07454 0.00000
5 5S 0.00000 -0.13358 0.00000 0.64115 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.00745
7 6PY 0.00000 0.00000 -0.10908 0.00000 0.00000
8 6PZ 0.00000 -0.35858 0.00000 -0.41038 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.07377
10 7PY 0.00000 0.00000 -0.51735 0.00000 0.00000
11 7PZ 0.00000 -1.90815 0.00000 -2.01825 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.02623
13 8PY 0.00000 0.00000 0.24612 0.00000 0.00000
14 8PZ 0.00000 0.77350 0.00000 0.86846 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.03126
16 9PY 0.00000 0.00000 -0.05559 0.00000 0.00000
17 9PZ 0.00000 -0.06907 0.00000 -0.49031 0.00000
18 10D 0 0.00000 0.17985 0.00000 0.43730 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.08995
20 10D-1 0.00000 0.00000 0.30097 0.00000 0.00000
21 10D+2 0.00000 -0.38854 0.00000 -0.63435 0.00000
22 10D-2 -0.08940 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.17574 0.00000 0.02939 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.05492
25 11D-1 0.00000 0.00000 0.05351 0.00000 0.00000
26 11D+2 0.00000 -0.27004 0.00000 -0.30146 0.00000
27 11D-2 0.02786 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.25935 0.00000 0.05632 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.19357
30 12F-1 0.00000 0.00000 -0.01478 0.00000 0.00000
31 12F+2 0.00000 0.43025 0.00000 0.59714 0.00000
32 12F-2 -0.02802 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.20646
34 12F-3 0.00000 0.00000 -0.03040 0.00000 0.00000
35 2 H 1S 0.00000 0.36649 -0.06265 0.30438 0.00000
36 2S 0.00000 -1.68684 0.33613 -1.79638 0.00000
37 3S 0.00000 -0.02941 0.10358 -0.42890 0.00000
38 4PX -0.00736 0.00000 0.00000 0.00000 0.03259
39 4PY 0.00000 0.00147 0.21400 -0.18336 0.00000
40 4PZ 0.00000 0.08238 0.11802 0.09455 0.00000
41 5PX 0.01469 0.00000 0.00000 0.00000 -0.01100
42 5PY 0.00000 0.60083 -0.18684 0.77625 0.00000
43 5PZ 0.00000 -0.62996 0.07683 -0.64423 0.00000
44 6D 0 0.00000 0.30324 0.05197 -0.31974 0.00000
45 6D+1 0.43524 0.00000 0.00000 0.00000 0.62483
46 6D-1 0.00000 0.14749 -0.24903 -0.40247 0.00000
47 6D+2 0.00000 -0.42491 0.63081 0.14026 0.00000
48 6D-2 0.56082 0.00000 0.00000 0.00000 0.38107
49 3 H 1S 0.00000 0.36649 0.06265 0.30438 0.00000
50 2S 0.00000 -1.68684 -0.33613 -1.79638 0.00000
51 3S 0.00000 -0.02941 -0.10358 -0.42890 0.00000
52 4PX 0.00736 0.00000 0.00000 0.00000 0.03259
53 4PY 0.00000 -0.00147 0.21400 0.18336 0.00000
54 4PZ 0.00000 0.08238 -0.11802 0.09455 0.00000
55 5PX -0.01469 0.00000 0.00000 0.00000 -0.01100
56 5PY 0.00000 -0.60083 -0.18684 -0.77625 0.00000
57 5PZ 0.00000 -0.62996 -0.07683 -0.64423 0.00000
58 6D 0 0.00000 0.30324 -0.05197 -0.31974 0.00000
59 6D+1 -0.43524 0.00000 0.00000 0.00000 0.62483
60 6D-1 0.00000 -0.14749 -0.24903 0.40247 0.00000
61 6D+2 0.00000 -0.42491 -0.63081 0.14026 0.00000
62 6D-2 0.56082 0.00000 0.00000 0.00000 -0.38107
51 52 53 54 55
(B2)--V (A2)--V (B1)--V (A1)--V (A1)--V
Eigenvalues -- 3.76297 3.81808 3.81836 3.99638 4.17914
1 1 Si 1S 0.00000 0.00000 0.00000 -0.00216 0.03229
2 2S 0.00000 0.00000 0.00000 0.03692 0.77042
3 3S 0.00000 0.00000 0.00000 0.01289 2.08191
4 4S 0.00000 0.00000 0.00000 -0.04225 -1.20718
5 5S 0.00000 0.00000 0.00000 -0.34384 -0.89696
6 6PX 0.00000 0.00000 0.05945 0.00000 0.00000
7 6PY 0.02690 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 -0.04399 -0.09359
9 7PX 0.00000 0.00000 0.34446 0.00000 0.00000
10 7PY 0.07015 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 -0.06425 -1.09118
12 8PX 0.00000 0.00000 -0.17253 0.00000 0.00000
13 8PY -0.02513 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.11258 0.30741
15 9PX 0.00000 0.00000 -0.14074 0.00000 0.00000
16 9PY 0.33980 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.28298 0.32343
18 10D 0 0.00000 0.00000 0.00000 -0.15758 -0.01171
19 10D+1 0.00000 0.00000 0.01769 0.00000 0.00000
20 10D-1 -0.38425 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 -0.01264 -0.23087
22 10D-2 0.00000 -0.00314 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.21084 0.14388
24 11D+1 0.00000 0.00000 -0.25440 0.00000 0.00000
25 11D-1 -0.01132 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.14428 -0.42171
27 11D-2 0.00000 -0.26572 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 -0.22986 0.24042
29 12F+1 0.00000 0.00000 0.19569 0.00000 0.00000
30 12F-1 0.42483 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 -0.12890 0.59472
32 12F-2 0.00000 0.37038 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 -0.17243 0.00000 0.00000
34 12F-3 0.19265 0.00000 0.00000 0.00000 0.00000
35 2 H 1S -0.03919 0.00000 0.00000 0.01840 0.21567
36 2S -0.24765 0.00000 0.00000 0.09288 -1.28760
37 3S -0.26215 0.00000 0.00000 0.17563 0.57440
38 4PX 0.00000 0.51863 -0.51185 0.00000 0.00000
39 4PY 0.14079 0.00000 0.00000 0.51684 0.67043
40 4PZ 0.30011 0.00000 0.00000 0.54312 -0.54547
41 5PX 0.00000 -0.09286 0.13304 0.00000 0.00000
42 5PY 0.11254 0.00000 0.00000 -0.27533 -0.09545
43 5PZ -0.12517 0.00000 0.00000 -0.21235 -0.13506
44 6D 0 0.67576 0.00000 0.00000 0.29153 -0.19483
45 6D+1 0.00000 0.48936 -0.31515 0.00000 0.00000
46 6D-1 0.19427 0.00000 0.00000 -0.15505 0.13770
47 6D+2 -0.03967 0.00000 0.00000 0.28003 0.08428
48 6D-2 0.00000 -0.38541 0.53338 0.00000 0.00000
49 3 H 1S 0.03919 0.00000 0.00000 0.01840 0.21567
50 2S 0.24765 0.00000 0.00000 0.09288 -1.28760
51 3S 0.26215 0.00000 0.00000 0.17563 0.57440
52 4PX 0.00000 -0.51863 -0.51185 0.00000 0.00000
53 4PY 0.14079 0.00000 0.00000 -0.51684 -0.67043
54 4PZ -0.30011 0.00000 0.00000 0.54312 -0.54547
55 5PX 0.00000 0.09286 0.13304 0.00000 0.00000
56 5PY 0.11254 0.00000 0.00000 0.27533 0.09545
57 5PZ 0.12517 0.00000 0.00000 -0.21235 -0.13506
58 6D 0 -0.67576 0.00000 0.00000 0.29153 -0.19483
59 6D+1 0.00000 -0.48936 -0.31515 0.00000 0.00000
60 6D-1 0.19427 0.00000 0.00000 0.15505 -0.13770
61 6D+2 0.03967 0.00000 0.00000 0.28003 0.08428
62 6D-2 0.00000 -0.38541 -0.53338 0.00000 0.00000
56 57 58 59 60
(A2)--V (B2)--V (B1)--V (B2)--V (A1)--V
Eigenvalues -- 4.21506 4.21842 4.25524 4.32922 4.41661
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00234
2 2S 0.00000 0.00000 0.00000 0.00000 0.07153
3 3S 0.00000 0.00000 0.00000 0.00000 0.04274
4 4S 0.00000 0.00000 0.00000 0.00000 -0.18719
5 5S 0.00000 0.00000 0.00000 0.00000 0.18281
6 6PX 0.00000 0.00000 -0.05209 0.00000 0.00000
7 6PY 0.00000 0.03359 0.00000 -0.05459 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.11954
9 7PX 0.00000 0.00000 -0.43159 0.00000 0.00000
10 7PY 0.00000 0.00102 0.00000 -1.01480 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.53022
12 8PX 0.00000 0.00000 0.15013 0.00000 0.00000
13 8PY 0.00000 -0.04466 0.00000 0.23248 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.31971
15 9PX 0.00000 0.00000 -0.11490 0.00000 0.00000
16 9PY 0.00000 0.25688 0.00000 0.00975 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.18917
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.60164
19 10D+1 0.00000 0.00000 0.33367 0.00000 0.00000
20 10D-1 0.00000 -0.04061 0.00000 0.40283 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.21541
22 10D-2 -0.32393 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.29699
24 11D+1 0.00000 0.00000 0.16887 0.00000 0.00000
25 11D-1 0.00000 0.26696 0.00000 0.63897 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.21337
27 11D-2 -0.17805 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 -0.57124
29 12F+1 0.00000 0.00000 -0.21845 0.00000 0.00000
30 12F-1 0.00000 -0.37292 0.00000 -0.43014 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 -0.16225
32 12F-2 0.41609 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.24737 0.00000 0.00000
34 12F-3 0.00000 -0.07678 0.00000 0.22569 0.00000
35 2 H 1S 0.00000 -0.01295 0.00000 -0.12073 0.06376
36 2S 0.00000 0.23358 0.00000 1.06116 -0.14502
37 3S 0.00000 -0.25024 0.00000 -0.26849 -0.04283
38 4PX -0.77383 0.00000 -0.78869 0.00000 0.00000
39 4PY 0.00000 0.27247 0.00000 -0.83919 -0.29293
40 4PZ 0.00000 0.80128 0.00000 0.28918 -0.50887
41 5PX 0.77688 0.00000 0.80092 0.00000 0.00000
42 5PY 0.00000 -0.39040 0.00000 0.22467 0.57022
43 5PZ 0.00000 -0.55234 0.00000 0.16368 0.73037
44 6D 0 0.00000 -0.30401 0.00000 0.11556 0.57616
45 6D+1 0.39747 0.00000 0.28561 0.00000 0.00000
46 6D-1 0.00000 -0.13698 0.00000 -0.31651 -0.19308
47 6D+2 0.00000 -0.21173 0.00000 0.00283 0.39279
48 6D-2 -0.31892 0.00000 -0.41022 0.00000 0.00000
49 3 H 1S 0.00000 0.01295 0.00000 0.12073 0.06376
50 2S 0.00000 -0.23358 0.00000 -1.06116 -0.14502
51 3S 0.00000 0.25024 0.00000 0.26849 -0.04283
52 4PX 0.77383 0.00000 -0.78869 0.00000 0.00000
53 4PY 0.00000 0.27247 0.00000 -0.83919 0.29293
54 4PZ 0.00000 -0.80128 0.00000 -0.28918 -0.50887
55 5PX -0.77688 0.00000 0.80092 0.00000 0.00000
56 5PY 0.00000 -0.39040 0.00000 0.22467 -0.57022
57 5PZ 0.00000 0.55234 0.00000 -0.16368 0.73037
58 6D 0 0.00000 0.30401 0.00000 -0.11556 0.57616
59 6D+1 -0.39747 0.00000 0.28561 0.00000 0.00000
60 6D-1 0.00000 -0.13698 0.00000 -0.31651 0.19308
61 6D+2 0.00000 0.21173 0.00000 -0.00283 0.39279
62 6D-2 -0.31892 0.00000 0.41022 0.00000 0.00000
61 62
(B2)--V (A1)--V
Eigenvalues -- 4.84857 5.08566
1 1 Si 1S 0.00000 0.09096
2 2S 0.00000 1.55973
3 3S 0.00000 5.18091
4 4S 0.00000 -1.88778
5 5S 0.00000 1.20659
6 6PX 0.00000 0.00000
7 6PY 0.01961 0.00000
8 6PZ 0.00000 -0.17276
9 7PX 0.00000 0.00000
10 7PY 2.68303 0.00000
11 7PZ 0.00000 -3.78223
12 8PX 0.00000 0.00000
13 8PY -0.00779 0.00000
14 8PZ 0.00000 0.36506
15 9PX 0.00000 0.00000
16 9PY 0.62964 0.00000
17 9PZ 0.00000 -0.74803
18 10D 0 0.00000 0.58683
19 10D+1 0.00000 0.00000
20 10D-1 -1.17102 0.00000
21 10D+2 0.00000 -0.82128
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.54171
24 11D+1 0.00000 0.00000
25 11D-1 -1.42667 0.00000
26 11D+2 0.00000 -0.89433
27 11D-2 0.00000 0.00000
28 12F 0 0.00000 0.14297
29 12F+1 0.00000 0.00000
30 12F-1 0.59997 0.00000
31 12F+2 0.00000 0.96271
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Alpha Density Matrix:
1 2 3 4 5
1 1 Si 1S 1.07976
2 2S -0.29225 1.07419
3 3S 0.03961 -0.15404 0.30361
4 4S -0.00893 0.02822 0.04609 0.00984
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11 7PZ 0.16411
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13 8PY 0.00000 0.00000 0.01862
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62 6D-2 0.00000 0.00001 0.00000 0.00000 0.00000
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16 9PY 0.02135
17 9PZ 0.00000 0.08619
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21 10D+2 0.00139
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61 6D+2 -0.00002 0.00000 0.00000 0.00000 -0.00026
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 2S 0.08996
37 3S 0.06123 0.04445
38 4PX 0.00000 0.00000 0.00000
39 4PY -0.00181 -0.00112 0.00000 0.00004
40 4PZ 0.00171 0.00102 0.00000 -0.00004 0.00004
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PY -0.00187 -0.00100 0.00000 0.00006 -0.00003
43 5PZ 0.00247 0.00132 0.00000 -0.00006 0.00007
44 6D 0 0.00012 0.00006 0.00000 0.00000 0.00001
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 -0.00065 -0.00038 0.00000 0.00002 -0.00001
47 6D+2 -0.00013 -0.00006 0.00000 0.00001 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S -0.00409 -0.00609 0.00000 -0.00038 -0.00025
50 2S -0.00465 -0.00823 0.00000 -0.00067 -0.00040
51 3S -0.00823 -0.00654 0.00000 -0.00029 -0.00053
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00067 0.00029 0.00000 -0.00003 0.00001
54 4PZ -0.00040 -0.00053 0.00000 -0.00001 0.00000
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00247 0.00144 0.00000 -0.00007 0.00005
57 5PZ -0.00051 -0.00087 0.00000 -0.00002 0.00001
58 6D 0 -0.00022 -0.00019 0.00000 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00042 0.00021 0.00000 -0.00002 0.00001
61 6D+2 -0.00043 -0.00028 0.00000 0.00001 -0.00001
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 5PX 0.00000
42 5PY 0.00000 0.00012
43 5PZ 0.00000 -0.00006 0.00013
44 6D 0 0.00000 0.00000 0.00001 0.00000
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46 6D-1 0.00000 0.00003 -0.00002 0.00000 0.00000
47 6D+2 0.00000 0.00002 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00000 -0.00147 -0.00030 -0.00013 0.00000
50 2S 0.00000 -0.00247 -0.00051 -0.00022 0.00000
51 3S 0.00000 -0.00144 -0.00087 -0.00019 0.00000
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00000 -0.00007 0.00002 0.00000 0.00000
54 4PZ 0.00000 -0.00005 0.00001 0.00000 0.00000
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00000 -0.00012 0.00008 0.00000 0.00000
57 5PZ 0.00000 -0.00008 0.00004 0.00000 0.00000
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 -0.00003 0.00001 0.00000 0.00000
61 6D+2 0.00000 0.00001 -0.00001 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 6D-1 0.00001
47 6D+2 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000
49 3 H 1S -0.00025 -0.00026 0.00000 0.03251
50 2S -0.00042 -0.00043 0.00000 0.05403 0.08996
51 3S -0.00021 -0.00028 0.00000 0.03658 0.06123
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY -0.00002 -0.00001 0.00000 0.00108 0.00181
54 4PZ -0.00001 -0.00001 0.00000 0.00105 0.00171
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY -0.00003 -0.00001 0.00000 0.00110 0.00187
57 5PZ -0.00001 -0.00001 0.00000 0.00153 0.00247
58 6D 0 0.00000 0.00000 0.00000 0.00008 0.00012
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 -0.00001 0.00000 0.00000 0.00039 0.00065
61 6D+2 0.00000 0.00000 0.00000 -0.00007 -0.00013
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 3S 0.04445
52 4PX 0.00000 0.00000
53 4PY 0.00112 0.00000 0.00004
54 4PZ 0.00102 0.00000 0.00004 0.00004
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00100 0.00000 0.00006 0.00003 0.00000
57 5PZ 0.00132 0.00000 0.00006 0.00007 0.00000
58 6D 0 0.00006 0.00000 0.00000 0.00001 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00038 0.00000 0.00002 0.00001 0.00000
61 6D+2 -0.00006 0.00000 -0.00001 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 5PY 0.00012
57 5PZ 0.00006 0.00013
58 6D 0 0.00000 0.00001 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00003 0.00002 0.00000 0.00000 0.00001
61 6D+2 -0.00002 0.00000 0.00000 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
61 62
61 6D+2 0.00000
62 6D-2 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 Si 1S 1.07976
2 2S -0.29225 1.07419
3 3S 0.03961 -0.15404 0.30361
4 4S -0.00893 0.02822 0.04609 0.00984
5 5S 0.02159 -0.08761 0.19669 0.03315 0.17291
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ -0.00279 0.01280 -0.02202 -0.00826 -0.04838
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00708 -0.02990 0.07285 0.01619 0.12880
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00145 -0.00537 0.00941 0.00155 0.01588
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00949 -0.03842 0.08383 0.01607 0.10781
18 10D 0 -0.00015 0.00067 -0.00132 -0.00046 -0.00530
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00028 -0.00125 0.00307 0.00094 0.00984
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00022 -0.00078 -0.00036 -0.00034 -0.00431
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 -0.00050 0.00183 -0.00135 0.00027 0.00625
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00005 -0.00044 -0.00020 -0.00248
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00058 -0.00220 0.00348 0.00035 -0.00036
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00293 -0.01119 0.02312 0.00212 -0.00919
36 2S 0.00378 -0.01450 0.03464 0.00297 -0.01941
37 3S -0.00007 0.00107 -0.00460 -0.00248 -0.03226
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY -0.00020 0.00077 -0.00166 -0.00019 0.00006
40 4PZ 0.00027 -0.00104 0.00227 0.00033 0.00104
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PY -0.00014 0.00058 -0.00308 -0.00040 -0.00004
43 5PZ 0.00036 -0.00144 0.00485 0.00076 0.00269
44 6D 0 0.00003 -0.00011 0.00031 0.00006 0.00030
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 -0.00007 0.00020 -0.00084 -0.00011 -0.00007
47 6D+2 -0.00001 0.00000 -0.00030 -0.00004 0.00007
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00293 -0.01119 0.02312 0.00212 -0.00919
50 2S 0.00378 -0.01450 0.03464 0.00297 -0.01941
51 3S -0.00007 0.00107 -0.00460 -0.00248 -0.03226
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00020 -0.00077 0.00166 0.00019 -0.00006
54 4PZ 0.00027 -0.00104 0.00227 0.00033 0.00104
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00014 -0.00058 0.00308 0.00040 0.00004
57 5PZ 0.00036 -0.00144 0.00485 0.00076 0.00269
58 6D 0 0.00003 -0.00011 0.00031 0.00006 0.00030
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00007 -0.00020 0.00084 0.00011 0.00007
61 6D+2 -0.00001 0.00000 -0.00030 -0.00004 0.00007
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 0.84449
7 6PY 0.00000 0.86794
8 6PZ 0.00000 0.00000 0.87702
9 7PX 0.00290 0.00000 0.00000 0.00001
10 7PY 0.00000 -0.04308 0.00000 0.00000 0.11806
11 7PZ 0.00000 0.00000 -0.06205 0.00000 0.00000
12 8PX 0.12471 0.00000 0.00000 0.00043 0.00000
13 8PY 0.00000 0.11636 0.00000 0.00000 0.01293
14 8PZ 0.00000 0.00000 0.11216 0.00000 0.00000
15 9PX 0.00020 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 -0.02031 0.00000 0.00000 0.05020
17 9PZ 0.00000 0.00000 -0.04598 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00401 0.00000 0.00000
19 10D+1 0.00067 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.01156 0.00000 0.00000 -0.02822
21 10D+2 0.00000 0.00000 -0.00595 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00215 0.00000 0.00000
24 11D+1 -0.00073 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00985 0.00000 0.00000 -0.02756
26 11D+2 0.00000 0.00000 -0.00510 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00143 0.00000 0.00000
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31 12F+2 0.00000 0.00000 0.00171 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00025 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00079 0.00000 0.00000 -0.00179
35 2 H 1S 0.00000 -0.01769 0.01545 0.00000 0.04591
36 2S 0.00000 -0.03011 0.02788 0.00000 0.07472
37 3S 0.00000 -0.02192 0.02187 0.00000 0.05485
38 4PX 0.00005 0.00000 0.00000 0.00000 0.00000
39 4PY 0.00000 0.00024 -0.00054 0.00000 -0.00090
40 4PZ 0.00000 -0.00049 0.00002 0.00000 0.00167
41 5PX 0.00027 0.00000 0.00000 0.00000 0.00000
42 5PY 0.00000 0.00019 -0.00114 0.00000 0.00048
43 5PZ 0.00000 -0.00118 0.00005 0.00000 0.00235
44 6D 0 0.00000 -0.00011 -0.00012 0.00000 0.00027
45 6D+1 0.00003 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00000 0.00026 -0.00037 0.00000 -0.00018
47 6D+2 0.00000 0.00001 -0.00022 0.00000 0.00024
48 6D-2 -0.00004 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00000 0.01769 0.01545 0.00000 -0.04591
50 2S 0.00000 0.03011 0.02788 0.00000 -0.07472
51 3S 0.00000 0.02192 0.02187 0.00000 -0.05485
52 4PX 0.00005 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00000 0.00024 0.00054 0.00000 -0.00090
54 4PZ 0.00000 0.00049 0.00002 0.00000 -0.00167
55 5PX 0.00027 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00000 0.00019 0.00114 0.00000 0.00048
57 5PZ 0.00000 0.00118 0.00005 0.00000 -0.00235
58 6D 0 0.00000 0.00011 -0.00012 0.00000 -0.00027
59 6D+1 0.00003 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 0.00026 0.00037 0.00000 -0.00018
61 6D+2 0.00000 -0.00001 -0.00022 0.00000 -0.00024
62 6D-2 0.00004 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.16411
12 8PX 0.00000 0.01842
13 8PY 0.00000 0.00000 0.01862
14 8PZ 0.02051 0.00000 0.00000 0.01941
15 9PX 0.00000 0.00003 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00521 0.00000 0.00000
17 9PZ 0.11626 0.00000 0.00000 0.01419 0.00000
18 10D 0 -0.00830 0.00000 0.00000 -0.00092 0.00000
19 10D+1 0.00000 0.00010 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 -0.00291 0.00000 0.00000
21 10D+2 0.01484 0.00000 0.00000 0.00181 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00741 0.00000 0.00000 -0.00102 0.00000
24 11D+1 0.00000 -0.00011 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 -0.00305 0.00000 0.00000
26 11D+2 0.01247 0.00000 0.00000 0.00151 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 -0.00405 0.00000 0.00000 -0.00052 0.00000
29 12F+1 0.00000 -0.00004 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00078 0.00000 0.00000
31 12F+2 -0.00386 0.00000 0.00000 -0.00046 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00004 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 -0.00018 0.00000 0.00000
35 2 H 1S -0.03791 0.00000 0.00489 -0.00466 0.00000
36 2S -0.06697 0.00000 0.00778 -0.00814 0.00000
37 3S -0.05372 0.00000 0.00574 -0.00653 0.00000
38 4PX 0.00000 0.00001 0.00000 0.00000 0.00000
39 4PY 0.00164 0.00000 -0.00011 0.00022 0.00000
40 4PZ -0.00023 0.00000 0.00020 -0.00004 0.00000
41 5PX 0.00000 0.00004 0.00000 0.00000 0.00000
42 5PY 0.00279 0.00000 0.00010 0.00035 0.00000
43 5PZ 0.00034 0.00000 0.00021 0.00006 0.00000
44 6D 0 0.00024 0.00000 0.00003 0.00003 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00065 0.00000 0.00001 0.00007 0.00000
47 6D+2 0.00041 0.00000 0.00004 0.00004 0.00000
48 6D-2 0.00000 -0.00001 0.00000 0.00000 0.00000
49 3 H 1S -0.03791 0.00000 -0.00489 -0.00466 0.00000
50 2S -0.06697 0.00000 -0.00778 -0.00814 0.00000
51 3S -0.05372 0.00000 -0.00574 -0.00653 0.00000
52 4PX 0.00000 0.00001 0.00000 0.00000 0.00000
53 4PY -0.00164 0.00000 -0.00011 -0.00022 0.00000
54 4PZ -0.00023 0.00000 -0.00020 -0.00004 0.00000
55 5PX 0.00000 0.00004 0.00000 0.00000 0.00000
56 5PY -0.00279 0.00000 0.00010 -0.00035 0.00000
57 5PZ 0.00034 0.00000 -0.00021 0.00006 0.00000
58 6D 0 0.00024 0.00000 -0.00003 0.00003 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 -0.00065 0.00000 0.00001 -0.00007 0.00000
61 6D+2 0.00041 0.00000 -0.00004 0.00004 0.00000
62 6D-2 0.00000 0.00001 0.00000 0.00000 0.00000
16 17 18 19 20
16 9PY 0.02135
17 9PZ 0.00000 0.08619
18 10D 0 0.00000 -0.00560 0.00044
19 10D+1 0.00000 0.00000 0.00000 0.00000
20 10D-1 -0.01200 0.00000 0.00000 0.00000 0.00675
21 10D+2 0.00000 0.01009 -0.00078 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 -0.00490 0.00040 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 -0.01172 0.00000 0.00000 0.00000 0.00659
26 11D+2 0.00000 0.00802 -0.00069 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 -0.00271 0.00022 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00306 0.00000 0.00000 0.00000 -0.00172
31 12F+2 0.00000 -0.00212 0.00024 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 -0.00076 0.00000 0.00000 0.00000 0.00043
35 2 H 1S 0.01952 -0.02211 0.00227 0.00000 -0.01097
36 2S 0.03178 -0.03981 0.00395 0.00000 -0.01786
37 3S 0.02333 -0.03578 0.00289 0.00000 -0.01311
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY -0.00038 0.00088 -0.00010 0.00000 0.00022
40 4PZ 0.00071 0.00012 0.00003 0.00000 -0.00040
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PY 0.00020 0.00146 -0.00018 0.00000 -0.00011
43 5PZ 0.00100 0.00080 0.00002 0.00000 -0.00056
44 6D 0 0.00011 0.00020 -0.00001 0.00000 -0.00006
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 -0.00008 0.00033 -0.00004 0.00000 0.00004
47 6D+2 0.00010 0.00023 -0.00002 0.00000 -0.00006
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S -0.01952 -0.02211 0.00227 0.00000 0.01097
50 2S -0.03178 -0.03981 0.00395 0.00000 0.01786
51 3S -0.02333 -0.03578 0.00289 0.00000 0.01311
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY -0.00038 -0.00088 0.00010 0.00000 0.00022
54 4PZ -0.00071 0.00012 0.00003 0.00000 0.00040
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00020 -0.00146 0.00018 0.00000 -0.00011
57 5PZ -0.00100 0.00080 0.00002 0.00000 0.00056
58 6D 0 -0.00011 0.00020 -0.00001 0.00000 0.00006
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 -0.00008 -0.00033 0.00004 0.00000 0.00004
61 6D+2 -0.00010 0.00023 -0.00002 0.00000 0.00006
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 10D+2 0.00139
22 10D-2 0.00000 0.00000
23 11D 0 -0.00071 0.00000 0.00037
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00643
26 11D+2 0.00122 0.00000 -0.00064 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 -0.00038 0.00000 0.00020 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 -0.00168
31 12F+2 -0.00042 0.00000 0.00023 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00042
35 2 H 1S -0.00395 0.00000 0.00214 0.00000 -0.01072
36 2S -0.00689 0.00000 0.00372 0.00000 -0.01744
37 3S -0.00511 0.00000 0.00263 0.00000 -0.01280
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY 0.00018 0.00000 -0.00010 0.00000 0.00021
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42 5PY 0.00031 0.00000 -0.00017 0.00000 -0.00011
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44 6D 0 0.00002 0.00000 -0.00001 0.00000 -0.00006
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00007 0.00000 -0.00004 0.00000 0.00004
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48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S -0.00395 0.00000 0.00214 0.00000 0.01072
50 2S -0.00689 0.00000 0.00372 0.00000 0.01744
51 3S -0.00511 0.00000 0.00263 0.00000 0.01280
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY -0.00018 0.00000 0.00010 0.00000 0.00021
54 4PZ -0.00005 0.00000 0.00004 0.00000 0.00039
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY -0.00031 0.00000 0.00017 0.00000 -0.00011
57 5PZ -0.00003 0.00000 0.00003 0.00000 0.00055
58 6D 0 0.00002 0.00000 -0.00001 0.00000 0.00006
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 -0.00007 0.00000 0.00004 0.00000 0.00004
61 6D+2 0.00004 0.00000 -0.00002 0.00000 0.00005
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00112
27 11D-2 0.00000 0.00000
28 12F 0 -0.00034 0.00000 0.00011
29 12F+1 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00044
31 12F+2 -0.00043 0.00000 0.00012 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 -0.00011
35 2 H 1S -0.00389 0.00000 0.00113 0.00000 0.00280
36 2S -0.00672 0.00000 0.00197 0.00000 0.00455
37 3S -0.00457 0.00000 0.00142 0.00000 0.00334
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY 0.00019 0.00000 -0.00005 0.00000 -0.00005
40 4PZ -0.00008 0.00000 0.00002 0.00000 0.00010
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PY 0.00032 0.00000 -0.00009 0.00000 0.00003
43 5PZ -0.00009 0.00000 0.00001 0.00000 0.00014
44 6D 0 0.00001 0.00000 0.00000 0.00000 0.00002
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00008 0.00000 -0.00002 0.00000 -0.00001
47 6D+2 0.00004 0.00000 -0.00001 0.00000 0.00001
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S -0.00389 0.00000 0.00113 0.00000 -0.00280
50 2S -0.00672 0.00000 0.00197 0.00000 -0.00455
51 3S -0.00457 0.00000 0.00142 0.00000 -0.00334
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY -0.00019 0.00000 0.00005 0.00000 -0.00005
54 4PZ -0.00008 0.00000 0.00002 0.00000 -0.00010
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY -0.00032 0.00000 0.00009 0.00000 0.00003
57 5PZ -0.00009 0.00000 0.00001 0.00000 -0.00014
58 6D 0 0.00001 0.00000 0.00000 0.00000 -0.00002
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 -0.00008 0.00000 0.00002 0.00000 -0.00001
61 6D+2 0.00004 0.00000 -0.00001 0.00000 -0.00001
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 12F+2 0.00019
32 12F-2 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00003
35 2 H 1S 0.00166 0.00000 0.00000 -0.00070 0.03251
36 2S 0.00281 0.00000 0.00000 -0.00113 0.05403
37 3S 0.00163 0.00000 0.00000 -0.00083 0.03658
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY -0.00008 0.00000 0.00000 0.00001 -0.00108
40 4PZ 0.00005 0.00000 0.00000 -0.00003 0.00105
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PY -0.00015 0.00000 0.00000 -0.00001 -0.00110
43 5PZ 0.00008 0.00000 0.00000 -0.00004 0.00153
44 6D 0 0.00000 0.00000 0.00000 0.00000 0.00008
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 -0.00004 0.00000 0.00000 0.00000 -0.00039
47 6D+2 -0.00002 0.00000 0.00000 0.00000 -0.00007
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00166 0.00000 0.00000 0.00070 -0.00321
50 2S 0.00281 0.00000 0.00000 0.00113 -0.00409
51 3S 0.00163 0.00000 0.00000 0.00083 -0.00609
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00008 0.00000 0.00000 0.00001 0.00038
54 4PZ 0.00005 0.00000 0.00000 0.00003 -0.00025
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00015 0.00000 0.00000 -0.00001 0.00147
57 5PZ 0.00008 0.00000 0.00000 0.00004 -0.00030
58 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00013
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00004 0.00000 0.00000 0.00000 0.00025
61 6D+2 -0.00002 0.00000 0.00000 0.00000 -0.00026
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 2S 0.08996
37 3S 0.06123 0.04445
38 4PX 0.00000 0.00000 0.00000
39 4PY -0.00181 -0.00112 0.00000 0.00004
40 4PZ 0.00171 0.00102 0.00000 -0.00004 0.00004
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PY -0.00187 -0.00100 0.00000 0.00006 -0.00003
43 5PZ 0.00247 0.00132 0.00000 -0.00006 0.00007
44 6D 0 0.00012 0.00006 0.00000 0.00000 0.00001
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 -0.00065 -0.00038 0.00000 0.00002 -0.00001
47 6D+2 -0.00013 -0.00006 0.00000 0.00001 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S -0.00409 -0.00609 0.00000 -0.00038 -0.00025
50 2S -0.00465 -0.00823 0.00000 -0.00067 -0.00040
51 3S -0.00823 -0.00654 0.00000 -0.00029 -0.00053
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00067 0.00029 0.00000 -0.00003 0.00001
54 4PZ -0.00040 -0.00053 0.00000 -0.00001 0.00000
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00247 0.00144 0.00000 -0.00007 0.00005
57 5PZ -0.00051 -0.00087 0.00000 -0.00002 0.00001
58 6D 0 -0.00022 -0.00019 0.00000 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00042 0.00021 0.00000 -0.00002 0.00001
61 6D+2 -0.00043 -0.00028 0.00000 0.00001 -0.00001
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 5PX 0.00000
42 5PY 0.00000 0.00012
43 5PZ 0.00000 -0.00006 0.00013
44 6D 0 0.00000 0.00000 0.00001 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00000 0.00003 -0.00002 0.00000 0.00000
47 6D+2 0.00000 0.00002 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00000 -0.00147 -0.00030 -0.00013 0.00000
50 2S 0.00000 -0.00247 -0.00051 -0.00022 0.00000
51 3S 0.00000 -0.00144 -0.00087 -0.00019 0.00000
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00000 -0.00007 0.00002 0.00000 0.00000
54 4PZ 0.00000 -0.00005 0.00001 0.00000 0.00000
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00000 -0.00012 0.00008 0.00000 0.00000
57 5PZ 0.00000 -0.00008 0.00004 0.00000 0.00000
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 -0.00003 0.00001 0.00000 0.00000
61 6D+2 0.00000 0.00001 -0.00001 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 6D-1 0.00001
47 6D+2 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000
49 3 H 1S -0.00025 -0.00026 0.00000 0.03251
50 2S -0.00042 -0.00043 0.00000 0.05403 0.08996
51 3S -0.00021 -0.00028 0.00000 0.03658 0.06123
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY -0.00002 -0.00001 0.00000 0.00108 0.00181
54 4PZ -0.00001 -0.00001 0.00000 0.00105 0.00171
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY -0.00003 -0.00001 0.00000 0.00110 0.00187
57 5PZ -0.00001 -0.00001 0.00000 0.00153 0.00247
58 6D 0 0.00000 0.00000 0.00000 0.00008 0.00012
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 -0.00001 0.00000 0.00000 0.00039 0.00065
61 6D+2 0.00000 0.00000 0.00000 -0.00007 -0.00013
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 3S 0.04445
52 4PX 0.00000 0.00000
53 4PY 0.00112 0.00000 0.00004
54 4PZ 0.00102 0.00000 0.00004 0.00004
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00100 0.00000 0.00006 0.00003 0.00000
57 5PZ 0.00132 0.00000 0.00006 0.00007 0.00000
58 6D 0 0.00006 0.00000 0.00000 0.00001 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00038 0.00000 0.00002 0.00001 0.00000
61 6D+2 -0.00006 0.00000 -0.00001 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 5PY 0.00012
57 5PZ 0.00006 0.00013
58 6D 0 0.00000 0.00001 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00003 0.00002 0.00000 0.00000 0.00001
61 6D+2 -0.00002 0.00000 0.00000 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
61 62
61 6D+2 0.00000
62 6D-2 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 Si 1S 2.15951
2 2S -0.15637 2.14837
3 3S -0.00267 -0.03861 0.60722
4 4S -0.00206 0.03733 0.06837 0.01968
5 5S 0.00144 -0.04145 0.33801 0.04055 0.34583
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00000 -0.00005 0.00676 0.00023 -0.00313
36 2S 0.00005 -0.00165 0.02471 0.00123 -0.01615
37 3S 0.00000 0.00027 -0.00490 -0.00172 -0.04392
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY 0.00000 -0.00001 0.00028 0.00002 0.00000
40 4PZ 0.00000 -0.00001 0.00038 0.00004 0.00009
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PY 0.00000 -0.00011 0.00164 0.00020 0.00001
43 5PZ 0.00001 -0.00026 0.00252 0.00037 0.00086
44 6D 0 0.00000 0.00000 0.00001 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00000 -0.00001 0.00012 0.00002 0.00000
47 6D+2 0.00000 0.00000 0.00002 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00000 -0.00005 0.00676 0.00023 -0.00313
50 2S 0.00005 -0.00165 0.02471 0.00123 -0.01615
51 3S 0.00000 0.00027 -0.00490 -0.00172 -0.04392
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00000 -0.00001 0.00028 0.00002 0.00000
54 4PZ 0.00000 -0.00001 0.00038 0.00004 0.00009
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00000 -0.00011 0.00164 0.00020 0.00001
57 5PZ 0.00001 -0.00026 0.00252 0.00037 0.00086
58 6D 0 0.00000 0.00000 0.00001 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 -0.00001 0.00012 0.00002 0.00000
61 6D+2 0.00000 0.00000 0.00002 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 1.68898
7 6PY 0.00000 1.73589
8 6PZ 0.00000 0.00000 1.75404
9 7PX 0.00076 0.00000 0.00000 0.00002
10 7PY 0.00000 -0.01129 0.00000 0.00000 0.23612
11 7PZ 0.00000 0.00000 -0.01626 0.00000 0.00000
12 8PX 0.13573 0.00000 0.00000 0.00052 0.00000
13 8PY 0.00000 0.12664 0.00000 0.00000 0.01576
14 8PZ 0.00000 0.00000 0.12206 0.00000 0.00000
15 9PX 0.00002 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 -0.00205 0.00000 0.00000 0.06771
17 9PZ 0.00000 0.00000 -0.00465 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00000 -0.00006 -0.00005 0.00000 0.01752
36 2S 0.00000 -0.00152 -0.00138 0.00000 0.05326
37 3S 0.00000 -0.00088 -0.00085 0.00000 0.03118
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY 0.00000 0.00000 0.00000 0.00000 0.00011
40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00044
41 5PX 0.00001 0.00000 0.00000 0.00000 0.00000
42 5PY 0.00000 -0.00001 -0.00011 0.00000 -0.00008
43 5PZ 0.00000 -0.00011 0.00000 0.00000 0.00159
44 6D 0 0.00000 0.00000 0.00000 0.00000 0.00005
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00000 -0.00001 -0.00001 0.00000 0.00002
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00001
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00000 -0.00006 -0.00005 0.00000 0.01752
50 2S 0.00000 -0.00152 -0.00138 0.00000 0.05326
51 3S 0.00000 -0.00088 -0.00085 0.00000 0.03118
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00000 0.00000 0.00000 0.00000 0.00011
54 4PZ 0.00000 0.00000 0.00000 0.00000 0.00044
55 5PX 0.00001 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00000 -0.00001 -0.00011 0.00000 -0.00008
57 5PZ 0.00000 -0.00011 0.00000 0.00000 0.00159
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00005
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 -0.00001 -0.00001 0.00000 0.00002
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00001
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.32823
12 8PX 0.00000 0.03684
13 8PY 0.00000 0.00000 0.03724
14 8PZ 0.02500 0.00000 0.00000 0.03883
15 9PX 0.00000 0.00001 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00240 0.00000 0.00000
17 9PZ 0.15683 0.00000 0.00000 0.00654 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.01413 0.00000 0.00031 0.00029 0.00000
36 2S 0.04663 0.00000 0.00194 0.00199 0.00000
37 3S 0.02983 0.00000 0.00106 0.00118 0.00000
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY 0.00044 0.00000 0.00001 0.00002 0.00000
40 4PZ 0.00003 0.00000 0.00002 0.00000 0.00000
41 5PX 0.00000 0.00001 0.00000 0.00000 0.00000
42 5PY 0.00188 0.00000 -0.00002 0.00014 0.00000
43 5PZ -0.00004 0.00000 0.00008 -0.00001 0.00000
44 6D 0 0.00003 0.00000 0.00000 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00007 0.00000 0.00000 0.00001 0.00000
47 6D+2 0.00006 0.00000 0.00000 0.00001 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.01413 0.00000 0.00031 0.00029 0.00000
50 2S 0.04663 0.00000 0.00194 0.00199 0.00000
51 3S 0.02983 0.00000 0.00106 0.00118 0.00000
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00044 0.00000 0.00001 0.00002 0.00000
54 4PZ 0.00003 0.00000 0.00002 0.00000 0.00000
55 5PX 0.00000 0.00001 0.00000 0.00000 0.00000
56 5PY 0.00188 0.00000 -0.00002 0.00014 0.00000
57 5PZ -0.00004 0.00000 0.00008 -0.00001 0.00000
58 6D 0 0.00003 0.00000 0.00000 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00007 0.00000 0.00000 0.00001 0.00000
61 6D+2 0.00006 0.00000 0.00000 0.00001 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 9PY 0.04270
17 9PZ 0.00000 0.17238
18 10D 0 0.00000 0.00000 0.00088
19 10D+1 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.01349
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00048 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00790
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00723 0.00800 0.00038 0.00000 0.00688
36 2S 0.02466 0.03017 0.00095 0.00000 0.01596
37 3S 0.02083 0.03120 0.00036 0.00000 0.00613
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY -0.00002 0.00008 0.00002 0.00000 0.00001
40 4PZ 0.00006 0.00001 -0.00001 0.00000 0.00002
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PY 0.00005 0.00045 0.00011 0.00000 0.00000
43 5PZ 0.00031 0.00021 -0.00002 0.00000 -0.00003
44 6D 0 0.00000 0.00001 0.00000 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00723 0.00800 0.00038 0.00000 0.00688
50 2S 0.02466 0.03017 0.00095 0.00000 0.01596
51 3S 0.02083 0.03120 0.00036 0.00000 0.00613
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY -0.00002 0.00008 0.00002 0.00000 0.00001
54 4PZ 0.00006 0.00001 -0.00001 0.00000 0.00002
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00005 0.00045 0.00011 0.00000 0.00000
57 5PZ 0.00031 0.00021 -0.00002 0.00000 -0.00003
58 6D 0 0.00000 0.00001 0.00000 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 10D+2 0.00277
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00073
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.01287
26 11D+2 0.00146 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00127 0.00000 0.00022 0.00000 0.00406
36 2S 0.00315 0.00000 0.00050 0.00000 0.00880
37 3S 0.00122 0.00000 0.00012 0.00000 0.00208
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY -0.00002 0.00000 0.00002 0.00000 0.00006
40 4PZ 0.00001 0.00000 0.00000 0.00000 0.00011
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PY -0.00012 0.00000 0.00008 0.00000 -0.00004
43 5PZ 0.00001 0.00000 -0.00001 0.00000 0.00017
44 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 -0.00001 0.00000 0.00000 0.00000 0.00001
47 6D+2 0.00000 0.00000 0.00001 0.00000 -0.00001
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00127 0.00000 0.00022 0.00000 0.00406
50 2S 0.00315 0.00000 0.00050 0.00000 0.00880
51 3S 0.00122 0.00000 0.00012 0.00000 0.00208
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY -0.00002 0.00000 0.00002 0.00000 0.00006
54 4PZ 0.00001 0.00000 0.00000 0.00000 0.00011
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY -0.00012 0.00000 0.00008 0.00000 -0.00004
57 5PZ 0.00001 0.00000 -0.00001 0.00000 0.00017
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 -0.00001 0.00000 0.00000 0.00000 0.00001
61 6D+2 0.00000 0.00000 0.00001 0.00000 -0.00001
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00225
27 11D-2 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00021
29 12F+1 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00088
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00076 0.00000 0.00017 0.00000 0.00132
36 2S 0.00174 0.00000 0.00022 0.00000 0.00167
37 3S 0.00038 0.00000 0.00003 0.00000 0.00021
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY 0.00001 0.00000 -0.00001 0.00000 0.00002
40 4PZ 0.00002 0.00000 0.00001 0.00000 -0.00001
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PY -0.00001 0.00000 -0.00004 0.00000 -0.00001
43 5PZ 0.00003 0.00000 0.00001 0.00000 -0.00006
44 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00076 0.00000 0.00017 0.00000 0.00132
50 2S 0.00174 0.00000 0.00022 0.00000 0.00167
51 3S 0.00038 0.00000 0.00003 0.00000 0.00021
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00001 0.00000 -0.00001 0.00000 0.00002
54 4PZ 0.00002 0.00000 0.00001 0.00000 -0.00001
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY -0.00001 0.00000 -0.00004 0.00000 -0.00001
57 5PZ 0.00003 0.00000 0.00001 0.00000 -0.00006
58 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 12F+2 0.00038
32 12F-2 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00005
35 2 H 1S 0.00086 0.00000 0.00000 0.00015 0.06501
36 2S 0.00113 0.00000 0.00000 0.00019 0.07632
37 3S 0.00011 0.00000 0.00000 0.00002 0.02733
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY 0.00001 0.00000 0.00000 0.00000 0.00000
40 4PZ 0.00001 0.00000 0.00000 0.00001 0.00000
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PY -0.00002 0.00000 0.00000 0.00000 0.00000
43 5PZ 0.00001 0.00000 0.00000 0.00001 0.00000
44 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00086 0.00000 0.00000 0.00015 0.00000
50 2S 0.00113 0.00000 0.00000 0.00019 -0.00007
51 3S 0.00011 0.00000 0.00000 0.00002 -0.00091
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00001 0.00000 0.00000 0.00000 0.00000
54 4PZ 0.00001 0.00000 0.00000 0.00001 0.00000
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY -0.00002 0.00000 0.00000 0.00000 0.00006
57 5PZ 0.00001 0.00000 0.00000 0.00001 0.00000
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 2S 0.17991
37 3S 0.09660 0.08889
38 4PX 0.00000 0.00000 0.00000
39 4PY 0.00000 0.00000 0.00000 0.00009
40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00009
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PY 0.00000 0.00000 0.00000 0.00008 0.00000
43 5PZ 0.00000 0.00000 0.00000 0.00000 0.00009
44 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S -0.00007 -0.00091 0.00000 0.00000 0.00000
50 2S -0.00058 -0.00344 0.00000 0.00002 0.00000
51 3S -0.00344 -0.00546 0.00000 0.00003 0.00000
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00002 0.00003 0.00000 0.00000 0.00000
54 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00057 0.00057 0.00000 0.00000 0.00000
57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 6D 0 0.00001 0.00001 0.00000 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 6D+2 0.00002 0.00001 0.00000 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 5PX 0.00000
42 5PY 0.00000 0.00024
43 5PZ 0.00000 0.00000 0.00026
44 6D 0 0.00000 0.00000 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000
50 2S 0.00000 0.00057 0.00000 0.00001 0.00000
51 3S 0.00000 0.00057 0.00000 0.00001 0.00000
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
54 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00000 0.00005 0.00000 0.00000 0.00000
57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 6D-1 0.00002
47 6D+2 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000
49 3 H 1S 0.00000 0.00000 0.00000 0.06501
50 2S 0.00000 0.00002 0.00000 0.07632 0.17991
51 3S 0.00000 0.00001 0.00000 0.02733 0.09660
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
54 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 3S 0.08889
52 4PX 0.00000 0.00000
53 4PY 0.00000 0.00000 0.00009
54 4PZ 0.00000 0.00000 0.00000 0.00009
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00000 0.00000 0.00008 0.00000 0.00000
57 5PZ 0.00000 0.00000 0.00000 0.00009 0.00000
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 5PY 0.00024
57 5PZ 0.00000 0.00026
58 6D 0 0.00000 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00002
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
61 62
61 6D+2 0.00000
62 6D-2 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 Si 1S 1.99998 0.99999 0.99999 0.00000
2 2S 1.94563 0.97282 0.97282 0.00000
3 3S 1.03541 0.51771 0.51771 0.00000
4 4S 0.16465 0.08232 0.08232 0.00000
5 5S 0.55993 0.27996 0.27996 0.00000
6 6PX 1.82551 0.91275 0.91275 0.00000
7 6PY 1.84399 0.92199 0.92199 0.00000
8 6PZ 1.85036 0.92518 0.92518 0.00000
9 7PX 0.00131 0.00065 0.00065 0.00000
10 7PY 0.51649 0.25824 0.25824 0.00000
11 7PZ 0.67986 0.33993 0.33993 0.00000
12 8PX 0.17311 0.08656 0.08656 0.00000
13 8PY 0.18885 0.09442 0.09442 0.00000
14 8PZ 0.19969 0.09985 0.09985 0.00000
15 9PX 0.00003 0.00002 0.00002 0.00000
16 9PY 0.21700 0.10850 0.10850 0.00000
17 9PZ 0.47133 0.23566 0.23566 0.00000
18 10D 0 0.00497 0.00248 0.00248 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.07934 0.03967 0.03967 0.00000
21 10D+2 0.01527 0.00764 0.00764 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00308 0.00154 0.00154 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.05130 0.02565 0.02565 0.00000
26 11D+2 0.00957 0.00479 0.00479 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00097 0.00049 0.00049 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00715 0.00357 0.00357 0.00000
31 12F+2 0.00460 0.00230 0.00230 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00081 0.00041 0.00041 0.00000
35 2 H 1S 0.23498 0.11749 0.11749 0.00000
36 2S 0.54761 0.27380 0.27380 0.00000
37 3S 0.27759 0.13879 0.13879 0.00000
38 4PX 0.00000 0.00000 0.00000 0.00000
39 4PY 0.00127 0.00064 0.00064 0.00000
40 4PZ 0.00139 0.00070 0.00070 0.00000
41 5PX 0.00002 0.00001 0.00001 0.00000
42 5PY 0.00556 0.00278 0.00278 0.00000
43 5PZ 0.00600 0.00300 0.00300 0.00000
44 6D 0 0.00011 0.00006 0.00006 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00024 0.00012 0.00012 0.00000
47 6D+2 0.00014 0.00007 0.00007 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.23498 0.11749 0.11749 0.00000
50 2S 0.54761 0.27380 0.27380 0.00000
51 3S 0.27759 0.13879 0.13879 0.00000
52 4PX 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00127 0.00064 0.00064 0.00000
54 4PZ 0.00139 0.00070 0.00070 0.00000
55 5PX 0.00002 0.00001 0.00001 0.00000
56 5PY 0.00556 0.00278 0.00278 0.00000
57 5PZ 0.00600 0.00300 0.00300 0.00000
58 6D 0 0.00011 0.00006 0.00006 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00024 0.00012 0.00012 0.00000
61 6D+2 0.00014 0.00007 0.00007 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2 3
1 Si 13.146632 0.351780 0.351780
2 H 0.351780 0.735360 -0.012235
3 H 0.351780 -0.012235 0.735360
Atomic-Atomic Spin Densities.
1 2 3
1 Si 0.000000 0.000000 0.000000
2 H 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 Si 0.149808 0.000000
2 H -0.074904 0.000000
3 H -0.074904 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
Electronic spatial extent (au): <R**2>= 50.8709
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -0.2156 Tot= 0.2156
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -12.2742 YY= -16.4389 ZZ= -18.7156
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 3.5354 YY= -0.6293 ZZ= -2.9060
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6208 XYY= 0.0000
XXY= 0.0000 XXZ= -0.5785 XZZ= 0.0000 YZZ= 0.0000
YYZ= 1.3613 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -16.6143 YYYY= -44.1491 ZZZZ= -51.4990 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -10.0503 XXZZ= -11.4089 YYZZ= -15.9596
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 9.954547620303D+00 E-N=-7.116481858369D+02 KE= 2.900072592276D+02
Symmetry A1 KE= 2.396650040550D+02
Symmetry A2 KE= 2.708362175376D-34
Symmetry B1 KE= 2.432169876765D+01
Symmetry B2 KE= 2.602055640496D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -68.802056 92.242739
2 (A1)--O -6.147251 13.252896
3 (B1)--O -4.250038 12.160849
4 (B2)--O -4.248561 12.207329
5 (A1)--O -4.247943 12.225509
6 (A1)--O -0.673388 1.083166
7 (B2)--O -0.455772 0.802950
8 (A1)--O -0.339257 1.028192
9 (B1)--V 0.007757 0.648839
10 (B2)--V 0.140511 0.482510
11 (A1)--V 0.177866 0.617893
12 (A1)--V 0.283169 0.568964
13 (B2)--V 0.312380 0.659061
14 (A1)--V 0.343769 0.583863
15 (A2)--V 0.349094 0.577104
16 (B1)--V 0.351935 0.578292
17 (A1)--V 0.363617 1.029363
18 (B1)--V 0.394723 1.320401
19 (B2)--V 0.437738 0.996400
20 (A1)--V 0.485836 0.966051
21 (A1)--V 0.618117 1.345318
22 (B2)--V 0.683300 1.129557
23 (A2)--V 0.922303 1.133457
24 (B2)--V 0.972337 1.245889
25 (B1)--V 0.978368 1.226163
26 (A1)--V 1.017535 1.274258
27 (B2)--V 1.129154 1.601498
28 (A1)--V 1.169556 1.780403
29 (A2)--V 1.183717 1.968454
30 (B1)--V 1.189077 1.929717
31 (A1)--V 1.203008 1.942803
32 (B1)--V 1.210742 1.545576
33 (B2)--V 1.331824 1.733723
34 (A1)--V 1.343674 1.762181
35 (B1)--V 1.432135 1.776639
36 (B2)--V 1.494926 1.835712
37 (A2)--V 1.510697 1.789082
38 (A1)--V 1.566219 2.241093
39 (A1)--V 1.650609 3.063393
40 (B2)--V 1.786771 3.099638
41 (A1)--V 2.407341 7.884062
42 (B1)--V 2.479571 8.779618
43 (A1)--V 2.666819 4.920575
44 (B2)--V 2.694827 6.270597
45 (B2)--V 3.040724 6.420867
46 (A2)--V 3.487943 3.727417
47 (A1)--V 3.495998 5.445954
48 (B2)--V 3.531798 3.898397
49 (A1)--V 3.638231 5.934564
50 (B1)--V 3.651909 3.897586
51 (B2)--V 3.762972 4.101179
52 (A2)--V 3.818078 4.252581
53 (B1)--V 3.818363 4.264888
54 (A1)--V 3.996379 4.515350
55 (A1)--V 4.179145 4.937955
56 (A2)--V 4.215059 4.641558
57 (B2)--V 4.218421 4.713326
58 (B1)--V 4.255244 4.696798
59 (B2)--V 4.329217 4.968172
60 (A1)--V 4.416614 4.884320
61 (B2)--V 4.848574 5.455007
62 (A1)--V 5.085662 5.963664
Total kinetic energy from orbitals= 2.900072592276D+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 H(1) 0.00000 0.00000 0.00000 0.00000
3 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
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 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 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
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
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 22:37:52 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\H2Si1\LOOS\27-Mar-2019\0
\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\0
,1\Si\X,1,1.\H,1,1.52561661,2,45.67372696\H,1,1.52561661,2,45.67372696
,3,180.,0\\Version=ES64L-G09RevD.01\State=1-A1\HF=-290.0301814\MP2=-29
0.195298\MP3=-290.2166157\PUHF=-290.0301814\PMP2-0=-290.195298\MP4SDQ=
-290.2212591\CCSD=-290.2225358\CCSD(T)=-290.2274848\RMSD=3.194e-09\PG=
C02V [C2(Si1),SGV(H2)]\\@
Boundary, n. In political geography, an imaginary
line between two nations, separating the imaginary
rights of one from the imaginary rights of another.
-- Ambrose Bierce
Job cpu time: 0 days 0 hours 0 minutes 39.2 seconds.
File lengths (MBytes): RWF= 74 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 22:37:52 2019.
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