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srDFT_G2/G09/Small_core/Molecules/avdz/SiH4.out

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aug
2019-04-05 20:48:30 +02:00
Entering Gaussian System, Link 0=g09
Input=SiH4.inp
Output=SiH4.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7850.inp" -scrdir="/mnt/beegfs/tmpdir/43352/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7851.
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
5-Apr-2019
******************************************
-----------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
-----------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,7=10,11=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 Fri Apr 5 17:20:37 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Si
H 1 R
H 1 R 2 109.47122
H 1 R 2 109.47122 3 120. 0
H 1 R 2 109.47122 3 -120. 0
Variables:
R 1.48242
3 tetrahedral angles replaced.
NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
3 tetrahedral angles replaced.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5
IAtWgt= 28 1 1 1 1
AtmWgt= 27.9769284 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 14.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Fri Apr 5 17:20:37 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 0.000000 0.000000 1.482420
3 1 0 1.397639 0.000000 -0.494140
4 1 0 -0.698819 -1.210391 -0.494140
5 1 0 -0.698819 1.210391 -0.494140
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Si 0.000000
2 H 1.482420 0.000000
3 H 1.482420 2.420781 0.000000
4 H 1.482420 2.420781 2.420781 0.000000
5 H 1.482420 2.420781 2.420781 2.420781 0.000000
Stoichiometry H4Si
Framework group TD[O(Si),4C3(H)]
Deg. of freedom 1
Full point group TD NOp 24
Largest Abelian subgroup D2 NOp 4
Largest concise Abelian subgroup D2 NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 14 0 0.000000 0.000000 0.000000
2 1 0 0.855876 0.855876 0.855876
3 1 0 -0.855876 -0.855876 0.855876
4 1 0 -0.855876 0.855876 -0.855876
5 1 0 0.855876 -0.855876 -0.855876
---------------------------------------------------------------------
Rotational constants (GHZ): 85.5698698 85.5698698 85.5698698
Leave Link 202 at Fri Apr 5 17:20:37 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 10 primitive shells out of 81 were deleted.
AO basis set (Overlap normalization):
Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.7886000000D+05 0.2702091351D-03
0.1182000000D+05 0.2095396936D-02
0.2692000000D+04 0.1084122576D-01
0.7634000000D+03 0.4363783127D-01
0.2496000000D+03 0.1375247993D+00
0.9028000000D+02 0.3163244534D+00
0.3529000000D+02 0.4179629285D+00
0.1451000000D+02 0.2098882371D+00
0.4053000000D+01 0.1615411384D-01
Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.2692000000D+04 -0.6381459875D-04
0.7634000000D+03 -0.2017358541D-03
0.2496000000D+03 -0.3736158831D-02
0.9028000000D+02 -0.1629459583D-01
0.3529000000D+02 -0.8316291647D-01
0.1451000000D+02 -0.4542923975D-01
0.4053000000D+01 0.5166796286D+00
0.1482000000D+01 0.5842349871D+00
Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.2692000000D+04 -0.2564766326D-05
0.7634000000D+03 0.9059832756D-05
0.9028000000D+02 0.5287894452D-03
0.3529000000D+02 0.1972166806D-02
0.1451000000D+02 0.4312525404D-02
0.4053000000D+01 -0.6824649980D-01
0.1482000000D+01 -0.3481863201D+00
0.2517000000D+00 0.1169658641D+01
Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.9243000000D-01 0.1000000000D+01
Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
0.3320000000D-01 0.1000000000D+01
Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000
0.3159000000D+03 0.3948866915D-02
0.7442000000D+02 0.3004244620D-01
0.2348000000D+02 0.1279721966D+00
0.8488000000D+01 0.3227405721D+00
0.3217000000D+01 0.4587505918D+00
0.1229000000D+01 0.2686619932D+00
Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000
0.7442000000D+02 0.4294247736D-03
0.2348000000D+02 -0.1915009785D-02
0.8488000000D+01 0.1313176898D-02
0.3217000000D+01 -0.3749655624D-01
0.1229000000D+01 0.7285614267D-01
0.2964000000D+00 0.9672092266D+00
Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
0.8768000000D-01 0.1000000000D+01
Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
0.2500000000D-01 0.1000000000D+01
Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
0.2750000000D+00 0.1000000000D+01
Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
0.8230000000D-01 0.1000000000D+01
Atom H2 Shell 12 S 3 bf 28 - 28 1.617370308717 1.617370308717 1.617370308717
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H2 Shell 13 S 1 bf 29 - 29 1.617370308717 1.617370308717 1.617370308717
0.1220000000D+00 0.1000000000D+01
Atom H2 Shell 14 S 1 bf 30 - 30 1.617370308717 1.617370308717 1.617370308717
0.2974000000D-01 0.1000000000D+01
Atom H2 Shell 15 P 1 bf 31 - 33 1.617370308717 1.617370308717 1.617370308717
0.7270000000D+00 0.1000000000D+01
Atom H2 Shell 16 P 1 bf 34 - 36 1.617370308717 1.617370308717 1.617370308717
0.1410000000D+00 0.1000000000D+01
Atom H3 Shell 17 S 3 bf 37 - 37 -1.617370308717 -1.617370308717 1.617370308717
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H3 Shell 18 S 1 bf 38 - 38 -1.617370308717 -1.617370308717 1.617370308717
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 19 S 1 bf 39 - 39 -1.617370308717 -1.617370308717 1.617370308717
0.2974000000D-01 0.1000000000D+01
Atom H3 Shell 20 P 1 bf 40 - 42 -1.617370308717 -1.617370308717 1.617370308717
0.7270000000D+00 0.1000000000D+01
Atom H3 Shell 21 P 1 bf 43 - 45 -1.617370308717 -1.617370308717 1.617370308717
0.1410000000D+00 0.1000000000D+01
Atom H4 Shell 22 S 3 bf 46 - 46 -1.617370308717 1.617370308717 -1.617370308717
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H4 Shell 23 S 1 bf 47 - 47 -1.617370308717 1.617370308717 -1.617370308717
0.1220000000D+00 0.1000000000D+01
Atom H4 Shell 24 S 1 bf 48 - 48 -1.617370308717 1.617370308717 -1.617370308717
0.2974000000D-01 0.1000000000D+01
Atom H4 Shell 25 P 1 bf 49 - 51 -1.617370308717 1.617370308717 -1.617370308717
0.7270000000D+00 0.1000000000D+01
Atom H4 Shell 26 P 1 bf 52 - 54 -1.617370308717 1.617370308717 -1.617370308717
0.1410000000D+00 0.1000000000D+01
Atom H5 Shell 27 S 3 bf 55 - 55 1.617370308717 -1.617370308717 -1.617370308717
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H5 Shell 28 S 1 bf 56 - 56 1.617370308717 -1.617370308717 -1.617370308717
0.1220000000D+00 0.1000000000D+01
Atom H5 Shell 29 S 1 bf 57 - 57 1.617370308717 -1.617370308717 -1.617370308717
0.2974000000D-01 0.1000000000D+01
Atom H5 Shell 30 P 1 bf 58 - 60 1.617370308717 -1.617370308717 -1.617370308717
0.7270000000D+00 0.1000000000D+01
Atom H5 Shell 31 P 1 bf 61 - 63 1.617370308717 -1.617370308717 -1.617370308717
0.1410000000D+00 0.1000000000D+01
There are 20 symmetry adapted cartesian basis functions of A symmetry.
There are 15 symmetry adapted cartesian basis functions of B1 symmetry.
There are 15 symmetry adapted cartesian basis functions of B2 symmetry.
There are 15 symmetry adapted cartesian basis functions of B3 symmetry.
There are 18 symmetry adapted basis functions of A symmetry.
There are 15 symmetry adapted basis functions of B1 symmetry.
There are 15 symmetry adapted basis functions of B2 symmetry.
There are 15 symmetry adapted basis functions of B3 symmetry.
63 basis functions, 125 primitive gaussians, 65 cartesian basis functions
9 alpha electrons 9 beta electrons
nuclear repulsion energy 21.3018226145 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= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Fri Apr 5 17:20:37 2019, MaxMem= 33554432 cpu: 0.1
(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= 63 RedAO= T EigKep= 3.80D-04 NBF= 18 15 15 15
NBsUse= 63 1.00D-06 EigRej= -1.00D+00 NBFU= 18 15 15 15
Leave Link 302 at Fri Apr 5 17:20:37 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Apr 5 17:20:38 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -291.018596019029
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2)
Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1)
(T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2)
(T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2)
(T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T2)
(T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E)
(E) (T2) (T2) (T2)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Fri Apr 5 17:20:38 2019, MaxMem= 33554432 cpu: 0.3
(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=2940622.
IVT= 33023 IEndB= 33023 NGot= 33554432 MDV= 32496985
LenX= 32496985 LenY= 32492319
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= 2016 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -291.218938207886
DIIS: error= 3.01D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -291.218938207886 IErMin= 1 ErrMin= 3.01D-02
ErrMax= 3.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-02 BMatP= 3.42D-02
IDIUse=3 WtCom= 6.99D-01 WtEn= 3.01D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.554 Goal= None Shift= 0.000
GapD= 0.554 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=7.81D-03 MaxDP=1.89D-01 OVMax= 4.44D-02
Cycle 2 Pass 1 IDiag 1:
E= -291.242585940044 Delta-E= -0.023647732158 Rises=F Damp=F
DIIS: error= 2.45D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -291.242585940044 IErMin= 2 ErrMin= 2.45D-03
ErrMax= 2.45D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-04 BMatP= 3.42D-02
IDIUse=3 WtCom= 9.76D-01 WtEn= 2.45D-02
Coeff-Com: -0.576D-01 0.106D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.562D-01 0.106D+01
Gap= 0.523 Goal= None Shift= 0.000
RMSDP=1.40D-03 MaxDP=3.20D-02 DE=-2.36D-02 OVMax= 8.24D-03
Cycle 3 Pass 1 IDiag 1:
E= -291.243175301894 Delta-E= -0.000589361850 Rises=F Damp=F
DIIS: error= 7.52D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -291.243175301894 IErMin= 3 ErrMin= 7.52D-04
ErrMax= 7.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-05 BMatP= 3.60D-04
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.52D-03
Coeff-Com: 0.610D-02-0.194D+00 0.119D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.605D-02-0.193D+00 0.119D+01
Gap= 0.521 Goal= None Shift= 0.000
RMSDP=3.37D-04 MaxDP=7.68D-03 DE=-5.89D-04 OVMax= 2.91D-03
Cycle 4 Pass 1 IDiag 1:
E= -291.243219043498 Delta-E= -0.000043741604 Rises=F Damp=F
DIIS: error= 1.69D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -291.243219043498 IErMin= 4 ErrMin= 1.69D-04
ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-07 BMatP= 1.42D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03
Coeff-Com: 0.440D-03-0.240D-01-0.812D-01 0.110D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.439D-03-0.240D-01-0.810D-01 0.110D+01
Gap= 0.522 Goal= None Shift= 0.000
RMSDP=4.80D-05 MaxDP=1.07D-03 DE=-4.37D-05 OVMax= 7.24D-04
Cycle 5 Pass 1 IDiag 1:
E= -291.243221147404 Delta-E= -0.000002103906 Rises=F Damp=F
DIIS: error= 2.69D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -291.243221147404 IErMin= 5 ErrMin= 2.69D-05
ErrMax= 2.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-08 BMatP= 6.33D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.871D-04 0.867D-02-0.201D-01-0.191D+00 0.120D+01
Coeff: -0.871D-04 0.867D-02-0.201D-01-0.191D+00 0.120D+01
Gap= 0.522 Goal= None Shift= 0.000
RMSDP=5.72D-06 MaxDP=6.83D-05 DE=-2.10D-06 OVMax= 1.40D-04
Cycle 6 Pass 1 IDiag 1:
E= -291.243221212881 Delta-E= -0.000000065478 Rises=F Damp=F
DIIS: error= 3.19D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -291.243221212881 IErMin= 6 ErrMin= 3.19D-06
ErrMax= 3.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-10 BMatP= 1.64D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.178D-04-0.173D-02 0.669D-02 0.222D-01-0.271D+00 0.124D+01
Coeff: 0.178D-04-0.173D-02 0.669D-02 0.222D-01-0.271D+00 0.124D+01
Gap= 0.522 Goal= None Shift= 0.000
RMSDP=1.85D-06 MaxDP=2.64D-05 DE=-6.55D-08 OVMax= 1.48D-05
Cycle 7 Pass 1 IDiag 1:
E= -291.243221213770 Delta-E= -0.000000000889 Rises=F Damp=F
DIIS: error= 2.31D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -291.243221213770 IErMin= 7 ErrMin= 2.31D-07
ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-12 BMatP= 2.86D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.933D-06 0.170D-03-0.787D-03-0.134D-02 0.294D-01-0.195D+00
Coeff-Com: 0.117D+01
Coeff: -0.933D-06 0.170D-03-0.787D-03-0.134D-02 0.294D-01-0.195D+00
Coeff: 0.117D+01
Gap= 0.522 Goal= None Shift= 0.000
RMSDP=1.24D-07 MaxDP=1.59D-06 DE=-8.89D-10 OVMax= 1.09D-06
Cycle 8 Pass 1 IDiag 1:
E= -291.243221213774 Delta-E= -0.000000000004 Rises=F Damp=F
DIIS: error= 1.24D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -291.243221213774 IErMin= 8 ErrMin= 1.24D-08
ErrMax= 1.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-15 BMatP= 1.71D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.146D-06-0.131D-04 0.710D-04 0.504D-05-0.210D-02 0.164D-01
Coeff-Com: -0.133D+00 0.112D+01
Coeff: 0.146D-06-0.131D-04 0.710D-04 0.504D-05-0.210D-02 0.164D-01
Coeff: -0.133D+00 0.112D+01
Gap= 0.522 Goal= None Shift= 0.000
RMSDP=7.19D-09 MaxDP=6.41D-08 DE=-3.87D-12 OVMax= 5.57D-08
SCF Done: E(ROHF) = -291.243221214 A.U. after 8 cycles
NFock= 8 Conv=0.72D-08 -V/T= 2.0002
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 2.911756908893D+02 PE=-7.366220196004D+02 EE= 1.329012848829D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Fri Apr 5 17:20:39 2019, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 24 NOp2=4 NOpUse= 24 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= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 4.17D-06
Largest core mixing into a valence orbital is 3.30D-06
Largest valence mixing into a core orbital is 4.17D-06
Largest core mixing into a valence orbital is 3.30D-06
Range of M.O.s used for correlation: 2 63
NBasis= 63 NAE= 9 NBE= 9 NFC= 1 NFV= 0
NROrb= 62 NOA= 8 NOB= 8 NVA= 54 NVB= 54
**** Warning!!: The largest alpha MO coefficient is 0.33054333D+02
**** Warning!!: The largest beta MO coefficient is 0.33054333D+02
Singles contribution to E2= -0.2382327432D-15
Leave Link 801 at Fri Apr 5 17:20:39 2019, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 8 LenV= 33288329
LASXX= 214438 LTotXX= 214438 LenRXX= 443038
LTotAB= 228600 MaxLAS= 467232 LenRXY= 0
NonZer= 657476 LenScr= 1441792 LnRSAI= 467232
LnScr1= 1310720 LExtra= 0 Total= 3662782
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 8.
(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= 8 LenV= 33288329
LASXX= 214438 LTotXX= 214438 LenRXX= 388270
LTotAB= 173832 MaxLAS= 467232 LenRXY= 0
NonZer= 602708 LenScr= 1441792 LnRSAI= 467232
LnScr1= 1310720 LExtra= 0 Total= 3608014
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 8.
(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 = 0.3503675007D-02 E2= -0.7886353465D-02
alpha-beta T2 = 0.4701905989D-01 E2= -0.1155727550D+00
beta-beta T2 = 0.3503675007D-02 E2= -0.7886353465D-02
ANorm= 0.1026657884D+01
E2 = -0.1313454619D+00 EUMP2 = -0.29137456667570D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.29124322121D+03 E(PMP2)= -0.29137456668D+03
Leave Link 804 at Fri Apr 5 17:20:40 2019, MaxMem= 33554432 cpu: 0.9
(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=2860557.
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= 2016 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= 184
NAB= 64 NAA= 28 NBB= 28.
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
MP4(R+Q)= 0.27719144D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 2.7767235D-02 conv= 1.00D-05.
RLE energy= -0.1290775077
E3= -0.25411341D-01 EROMP3= -0.29139997802D+03
E4(SDQ)= -0.50409748D-02 ROMP4(SDQ)= -0.29140501899D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.12903766 E(Corr)= -291.37225887
NORM(A)= 0.10255595D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 2.7072049D-01 conv= 1.00D-05.
RLE energy= -0.1333525158
DE(Corr)= -0.15404332 E(CORR)= -291.39726453 Delta=-2.50D-02
NORM(A)= 0.10274568D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 2.3695988D-01 conv= 1.00D-05.
RLE energy= -0.1467464302
DE(Corr)= -0.15510798 E(CORR)= -291.39832920 Delta=-1.06D-03
NORM(A)= 0.10343241D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 1.3117649D-01 conv= 1.00D-05.
RLE energy= -0.1569141220
DE(Corr)= -0.15856946 E(CORR)= -291.40179067 Delta=-3.46D-03
NORM(A)= 0.10405276D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 4.7536511D-02 conv= 1.00D-05.
RLE energy= -0.1627637097
DE(Corr)= -0.16126750 E(CORR)= -291.40448871 Delta=-2.70D-03
NORM(A)= 0.10444026D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 1.1906561D-03 conv= 1.00D-05.
RLE energy= -0.1627530510
DE(Corr)= -0.16276127 E(CORR)= -291.40598248 Delta=-1.49D-03
NORM(A)= 0.10444044D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 3.4839411D-04 conv= 1.00D-05.
RLE energy= -0.1627594795
DE(Corr)= -0.16275864 E(CORR)= -291.40597985 Delta= 2.63D-06
NORM(A)= 0.10444121D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 8.3101666D-05 conv= 1.00D-05.
RLE energy= -0.1627613048
DE(Corr)= -0.16276063 E(CORR)= -291.40598184 Delta=-1.99D-06
NORM(A)= 0.10444137D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 2.4873794D-05 conv= 1.00D-05.
RLE energy= -0.1627609556
DE(Corr)= -0.16276103 E(CORR)= -291.40598225 Delta=-4.07D-07
NORM(A)= 0.10444136D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 7.1179027D-06 conv= 1.00D-05.
RLE energy= -0.1627609885
DE(Corr)= -0.16276098 E(CORR)= -291.40598220 Delta= 5.12D-08
NORM(A)= 0.10444136D+01
CI/CC converged in 10 iterations to DelEn= 5.12D-08 Conv= 1.00D-07 ErrA1= 7.12D-06 Conv= 1.00D-05
Largest amplitude= 2.02D-02
Time for triples= 52.56 seconds.
T4(CCSD)= -0.32319250D-02
T5(CCSD)= 0.62968993D-04
CCSD(T)= -0.29140915115D+03
Discarding MO integrals.
Leave Link 913 at Fri Apr 5 17:24:47 2019, MaxMem= 33554432 cpu: 60.3
(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) (T2) (T2) (T2) (A1) (T2) (T2) (T2)
Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2)
(T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2)
(T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2)
(T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T2)
(T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E)
(A1) (T2) (T2) (T2)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -68.78485 -6.13317 -4.23919 -4.23919 -4.23919
Alpha occ. eigenvalues -- -0.73259 -0.48457 -0.48457 -0.48457
Alpha virt. eigenvalues -- 0.03723 0.06085 0.06085 0.06085 0.09081
Alpha virt. eigenvalues -- 0.09081 0.09081 0.16643 0.19159 0.19159
Alpha virt. eigenvalues -- 0.19159 0.19978 0.19978 0.28985 0.36112
Alpha virt. eigenvalues -- 0.36112 0.36112 0.38129 0.38129 0.38129
Alpha virt. eigenvalues -- 0.44421 0.44421 0.44421 0.50181 0.50181
Alpha virt. eigenvalues -- 0.58114 0.58114 0.58114 0.61783 0.66062
Alpha virt. eigenvalues -- 0.66062 0.66062 0.74047 0.84486 0.84486
Alpha virt. eigenvalues -- 0.98612 0.98612 0.98612 1.09253 1.36380
Alpha virt. eigenvalues -- 1.36380 1.36380 1.78873 1.78873 1.78873
Alpha virt. eigenvalues -- 1.99802 1.99802 1.99802 2.14044 2.14044
Alpha virt. eigenvalues -- 2.15406 2.30456 2.30456 2.30456
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (T2)--O (T2)--O (T2)--O
Eigenvalues -- -68.78485 -6.13317 -4.23919 -4.23919 -4.23919
1 1 Si 1S 1.00084 -0.26459 0.00000 0.00000 0.00000
2 2S -0.00308 1.03327 0.00000 0.00000 0.00000
3 3S 0.00080 0.03703 0.00000 0.00000 0.00000
4 4S -0.00064 -0.00820 0.00000 0.00000 0.00000
5 5S 0.00092 0.02311 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.99424
7 6PY 0.00000 0.00000 0.99424 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.99424 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.02077
10 7PY 0.00000 0.00000 0.02077 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.02077 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00646
13 8PY 0.00000 0.00000 0.00646 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00646 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00166
16 9PY 0.00000 0.00000 0.00166 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00166 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00091 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00091
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00091 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00210 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00210
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00210 0.00000
28 2 H 1S -0.00003 0.00000 0.00108 0.00108 0.00108
29 2S -0.00002 -0.00373 -0.00702 -0.00702 -0.00702
30 3S -0.00018 -0.00454 -0.00187 -0.00187 -0.00187
31 4PX 0.00003 0.00011 -0.00033 -0.00033 -0.00028
32 4PY 0.00003 0.00011 -0.00028 -0.00033 -0.00033
33 4PZ 0.00003 0.00011 -0.00033 -0.00028 -0.00033
34 5PX 0.00002 0.00136 0.00187 0.00187 0.00129
35 5PY 0.00002 0.00136 0.00129 0.00187 0.00187
36 5PZ 0.00002 0.00136 0.00187 0.00129 0.00187
37 3 H 1S -0.00003 0.00000 -0.00108 0.00108 -0.00108
38 2S -0.00002 -0.00373 0.00702 -0.00702 0.00702
39 3S -0.00018 -0.00454 0.00187 -0.00187 0.00187
40 4PX -0.00003 -0.00011 -0.00033 0.00033 -0.00028
41 4PY -0.00003 -0.00011 -0.00028 0.00033 -0.00033
42 4PZ 0.00003 0.00011 0.00033 -0.00028 0.00033
43 5PX -0.00002 -0.00136 0.00187 -0.00187 0.00129
44 5PY -0.00002 -0.00136 0.00129 -0.00187 0.00187
45 5PZ 0.00002 0.00136 -0.00187 0.00129 -0.00187
46 4 H 1S -0.00003 0.00000 0.00108 -0.00108 -0.00108
47 2S -0.00002 -0.00373 -0.00702 0.00702 0.00702
48 3S -0.00018 -0.00454 -0.00187 0.00187 0.00187
49 4PX -0.00003 -0.00011 0.00033 -0.00033 -0.00028
50 4PY 0.00003 0.00011 -0.00028 0.00033 0.00033
51 4PZ -0.00003 -0.00011 0.00033 -0.00028 -0.00033
52 5PX -0.00002 -0.00136 -0.00187 0.00187 0.00129
53 5PY 0.00002 0.00136 0.00129 -0.00187 -0.00187
54 5PZ -0.00002 -0.00136 -0.00187 0.00129 0.00187
55 5 H 1S -0.00003 0.00000 -0.00108 -0.00108 0.00108
56 2S -0.00002 -0.00373 0.00702 0.00702 -0.00702
57 3S -0.00018 -0.00454 0.00187 0.00187 -0.00187
58 4PX 0.00003 0.00011 0.00033 0.00033 -0.00028
59 4PY -0.00003 -0.00011 -0.00028 -0.00033 0.00033
60 4PZ -0.00003 -0.00011 -0.00033 -0.00028 0.00033
61 5PX 0.00002 0.00136 -0.00187 -0.00187 0.00129
62 5PY -0.00002 -0.00136 0.00129 0.00187 -0.00187
63 5PZ -0.00002 -0.00136 0.00187 0.00129 -0.00187
6 7 8 9 10
(A1)--O (T2)--O (T2)--O (T2)--O (A1)--V
Eigenvalues -- -0.73259 -0.48457 -0.48457 -0.48457 0.03723
1 1 Si 1S 0.05563 0.00000 0.00000 0.00000 0.01561
2 2S -0.22493 0.00000 0.00000 0.00000 -0.01908
3 3S 0.40742 0.00000 0.00000 0.00000 0.22517
4 4S 0.16380 0.00000 0.00000 0.00000 -0.99511
5 5S -0.01956 0.00000 0.00000 0.00000 5.44390
6 6PX 0.00000 -0.15937 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 -0.15937 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 -0.15937 0.00000
9 7PX 0.00000 0.33433 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.33433 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.33433 0.00000
12 8PX 0.00000 0.19797 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.19797 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.19797 0.00000
15 9PX 0.00000 -0.01201 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 -0.01201 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 -0.01201 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.09165 0.00000 0.00000
20 10D-1 0.00000 0.09165 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 0.09165 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.01873 0.00000 0.00000
25 11D-1 0.00000 0.01873 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 0.01873 0.00000
28 2 H 1S 0.17326 0.22308 0.22308 0.22308 0.00208
29 2S 0.07776 0.10961 0.10961 0.10961 0.13943
30 3S 0.00439 0.00897 0.00897 0.00897 -1.60927
31 4PX -0.00998 -0.00366 -0.00852 -0.00852 -0.00299
32 4PY -0.00998 -0.00852 -0.00366 -0.00852 -0.00299
33 4PZ -0.00998 -0.00852 -0.00852 -0.00366 -0.00299
34 5PX -0.00503 -0.00084 0.00202 0.00202 -0.03984
35 5PY -0.00503 0.00202 -0.00084 0.00202 -0.03984
36 5PZ -0.00503 0.00202 0.00202 -0.00084 -0.03984
37 3 H 1S 0.17326 -0.22308 -0.22308 0.22308 0.00208
38 2S 0.07776 -0.10961 -0.10961 0.10961 0.13943
39 3S 0.00439 -0.00897 -0.00897 0.00897 -1.60927
40 4PX 0.00998 -0.00366 -0.00852 0.00852 0.00299
41 4PY 0.00998 -0.00852 -0.00366 0.00852 0.00299
42 4PZ -0.00998 0.00852 0.00852 -0.00366 -0.00299
43 5PX 0.00503 -0.00084 0.00202 -0.00202 0.03984
44 5PY 0.00503 0.00202 -0.00084 -0.00202 0.03984
45 5PZ -0.00503 -0.00202 -0.00202 -0.00084 -0.03984
46 4 H 1S 0.17326 -0.22308 0.22308 -0.22308 0.00208
47 2S 0.07776 -0.10961 0.10961 -0.10961 0.13943
48 3S 0.00439 -0.00897 0.00897 -0.00897 -1.60927
49 4PX 0.00998 -0.00366 0.00852 -0.00852 0.00299
50 4PY -0.00998 0.00852 -0.00366 0.00852 -0.00299
51 4PZ 0.00998 -0.00852 0.00852 -0.00366 0.00299
52 5PX 0.00503 -0.00084 -0.00202 0.00202 0.03984
53 5PY -0.00503 -0.00202 -0.00084 -0.00202 -0.03984
54 5PZ 0.00503 0.00202 -0.00202 -0.00084 0.03984
55 5 H 1S 0.17326 0.22308 -0.22308 -0.22308 0.00208
56 2S 0.07776 0.10961 -0.10961 -0.10961 0.13943
57 3S 0.00439 0.00897 -0.00897 -0.00897 -1.60927
58 4PX -0.00998 -0.00366 0.00852 0.00852 -0.00299
59 4PY 0.00998 0.00852 -0.00366 -0.00852 0.00299
60 4PZ 0.00998 0.00852 -0.00852 -0.00366 0.00299
61 5PX -0.00503 -0.00084 -0.00202 -0.00202 -0.03984
62 5PY 0.00503 -0.00202 -0.00084 0.00202 0.03984
63 5PZ 0.00503 -0.00202 0.00202 -0.00084 0.03984
11 12 13 14 15
(T2)--V (T2)--V (T2)--V (T2)--V (T2)--V
Eigenvalues -- 0.06085 0.06085 0.06085 0.09081 0.09081
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00807 0.00000 0.00000
7 6PY 0.00807 0.00000 0.00000 0.04869 0.00000
8 6PZ 0.00000 0.00807 0.00000 0.00000 0.04869
9 7PX 0.00000 0.00000 -0.02993 0.00000 0.00000
10 7PY -0.02993 0.00000 0.00000 -0.15107 0.00000
11 7PZ 0.00000 -0.02993 0.00000 0.00000 -0.15107
12 8PX 0.00000 0.00000 -0.57062 0.00000 0.00000
13 8PY -0.57062 0.00000 0.00000 -1.47507 0.00000
14 8PZ 0.00000 -0.57062 0.00000 0.00000 -1.47507
15 9PX 0.00000 0.00000 2.45114 0.00000 0.00000
16 9PY 2.45114 0.00000 0.00000 -2.76205 0.00000
17 9PZ 0.00000 2.45114 0.00000 0.00000 -2.76205
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 -0.08587 0.00000 0.00000 -0.02568 0.00000
20 10D-1 0.00000 0.00000 -0.08587 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 -0.08587 0.00000 0.00000 -0.02568
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 -0.00978 0.00000 0.00000 -0.38091 0.00000
25 11D-1 0.00000 0.00000 -0.00978 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 -0.00978 0.00000 0.00000 -0.38091
28 2 H 1S -0.04118 -0.04118 -0.04118 -0.01189 -0.01189
29 2S 0.16008 0.16008 0.16008 0.61383 0.61383
30 3S -1.39400 -1.39400 -1.39400 3.59139 3.59139
31 4PX -0.00089 -0.00089 0.00226 0.00579 0.00579
32 4PY 0.00226 -0.00089 -0.00089 0.00081 0.00579
33 4PZ -0.00089 0.00226 -0.00089 0.00579 0.00081
34 5PX -0.06582 -0.06582 -0.01680 -0.14208 -0.14208
35 5PY -0.01680 -0.06582 -0.06582 -0.09114 -0.14208
36 5PZ -0.06582 -0.01680 -0.06582 -0.14208 -0.09114
37 3 H 1S 0.04118 -0.04118 0.04118 0.01189 -0.01189
38 2S -0.16008 0.16008 -0.16008 -0.61383 0.61383
39 3S 1.39400 -1.39400 1.39400 -3.59139 3.59139
40 4PX -0.00089 0.00089 0.00226 0.00579 -0.00579
41 4PY 0.00226 0.00089 -0.00089 0.00081 -0.00579
42 4PZ 0.00089 0.00226 0.00089 -0.00579 0.00081
43 5PX -0.06582 0.06582 -0.01680 -0.14208 0.14208
44 5PY -0.01680 0.06582 -0.06582 -0.09114 0.14208
45 5PZ 0.06582 -0.01680 0.06582 0.14208 -0.09114
46 4 H 1S -0.04118 0.04118 0.04118 -0.01189 0.01189
47 2S 0.16008 -0.16008 -0.16008 0.61383 -0.61383
48 3S -1.39400 1.39400 1.39400 3.59139 -3.59139
49 4PX 0.00089 -0.00089 0.00226 -0.00579 0.00579
50 4PY 0.00226 0.00089 0.00089 0.00081 -0.00579
51 4PZ 0.00089 0.00226 -0.00089 -0.00579 0.00081
52 5PX 0.06582 -0.06582 -0.01680 0.14208 -0.14208
53 5PY -0.01680 0.06582 0.06582 -0.09114 0.14208
54 5PZ 0.06582 -0.01680 -0.06582 0.14208 -0.09114
55 5 H 1S 0.04118 0.04118 -0.04118 0.01189 0.01189
56 2S -0.16008 -0.16008 0.16008 -0.61383 -0.61383
57 3S 1.39400 1.39400 -1.39400 -3.59139 -3.59139
58 4PX 0.00089 0.00089 0.00226 -0.00579 -0.00579
59 4PY 0.00226 -0.00089 0.00089 0.00081 0.00579
60 4PZ -0.00089 0.00226 0.00089 0.00579 0.00081
61 5PX 0.06582 0.06582 -0.01680 0.14208 0.14208
62 5PY -0.01680 -0.06582 0.06582 -0.09114 -0.14208
63 5PZ -0.06582 -0.01680 0.06582 -0.14208 -0.09114
16 17 18 19 20
(T2)--V (A1)--V (T2)--V (T2)--V (T2)--V
Eigenvalues -- 0.09081 0.16643 0.19159 0.19159 0.19159
1 1 Si 1S 0.00000 -0.02145 0.00000 0.00000 0.00000
2 2S 0.00000 0.22302 0.00000 0.00000 0.00000
3 3S 0.00000 0.10019 0.00000 0.00000 0.00000
4 4S 0.00000 -5.15129 0.00000 0.00000 0.00000
5 5S 0.00000 12.06502 0.00000 0.00000 0.00000
6 6PX 0.04869 0.00000 0.00000 0.00000 0.08415
7 6PY 0.00000 0.00000 0.08415 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.08415 0.00000
9 7PX -0.15107 0.00000 0.00000 0.00000 -0.15431
10 7PY 0.00000 0.00000 -0.15431 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 -0.15431 0.00000
12 8PX -1.47507 0.00000 0.00000 0.00000 -0.19173
13 8PY 0.00000 0.00000 -0.19173 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 -0.19173 0.00000
15 9PX -2.76205 0.00000 0.00000 0.00000 2.36938
16 9PY 0.00000 0.00000 2.36938 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 2.36938 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.11493 0.00000 0.00000
20 10D-1 -0.02568 0.00000 0.00000 0.00000 0.11493
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.11493 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.90322 0.00000 0.00000
25 11D-1 -0.38091 0.00000 0.00000 0.00000 0.90322
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.90322 0.00000
28 2 H 1S -0.01189 0.01477 0.10173 0.10173 0.10173
29 2S 0.61383 0.55609 -0.12002 -0.12002 -0.12002
30 3S 3.59139 -2.57507 -2.25516 -2.25516 -2.25516
31 4PX 0.00081 0.00692 0.00192 0.00192 -0.01247
32 4PY 0.00579 0.00692 -0.01247 0.00192 0.00192
33 4PZ 0.00579 0.00692 0.00192 -0.01247 0.00192
34 5PX -0.09114 -0.15652 0.05762 0.05762 0.03769
35 5PY -0.14208 -0.15652 0.03769 0.05762 0.05762
36 5PZ -0.14208 -0.15652 0.05762 0.03769 0.05762
37 3 H 1S 0.01189 0.01477 -0.10173 0.10173 -0.10173
38 2S -0.61383 0.55609 0.12002 -0.12002 0.12002
39 3S -3.59139 -2.57507 2.25516 -2.25516 2.25516
40 4PX 0.00081 -0.00692 0.00192 -0.00192 -0.01247
41 4PY 0.00579 -0.00692 -0.01247 -0.00192 0.00192
42 4PZ -0.00579 0.00692 -0.00192 -0.01247 -0.00192
43 5PX -0.09114 0.15652 0.05762 -0.05762 0.03769
44 5PY -0.14208 0.15652 0.03769 -0.05762 0.05762
45 5PZ 0.14208 -0.15652 -0.05762 0.03769 -0.05762
46 4 H 1S 0.01189 0.01477 0.10173 -0.10173 -0.10173
47 2S -0.61383 0.55609 -0.12002 0.12002 0.12002
48 3S -3.59139 -2.57507 -2.25516 2.25516 2.25516
49 4PX 0.00081 -0.00692 -0.00192 0.00192 -0.01247
50 4PY -0.00579 0.00692 -0.01247 -0.00192 -0.00192
51 4PZ 0.00579 -0.00692 -0.00192 -0.01247 0.00192
52 5PX -0.09114 0.15652 -0.05762 0.05762 0.03769
53 5PY 0.14208 -0.15652 0.03769 -0.05762 -0.05762
54 5PZ -0.14208 0.15652 -0.05762 0.03769 0.05762
55 5 H 1S -0.01189 0.01477 -0.10173 -0.10173 0.10173
56 2S 0.61383 0.55609 0.12002 0.12002 -0.12002
57 3S 3.59139 -2.57507 2.25516 2.25516 -2.25516
58 4PX 0.00081 0.00692 -0.00192 -0.00192 -0.01247
59 4PY -0.00579 -0.00692 -0.01247 0.00192 -0.00192
60 4PZ -0.00579 -0.00692 0.00192 -0.01247 -0.00192
61 5PX -0.09114 -0.15652 -0.05762 -0.05762 0.03769
62 5PY 0.14208 0.15652 0.03769 0.05762 -0.05762
63 5PZ 0.14208 0.15652 0.05762 0.03769 -0.05762
21 22 23 24 25
(E)--V (E)--V (A1)--V (T2)--V (T2)--V
Eigenvalues -- 0.19978 0.19978 0.28985 0.36112 0.36112
1 1 Si 1S 0.00000 0.00000 0.03322 0.00000 0.00000
2 2S 0.00000 0.00000 -0.15455 0.00000 0.00000
3 3S 0.00000 0.00000 0.25801 0.00000 0.00000
4 4S 0.00000 0.00000 -1.85391 0.00000 0.00000
5 5S 0.00000 0.00000 5.48902 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.08740
8 6PZ 0.00000 0.00000 0.00000 0.08740 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.12318
11 7PZ 0.00000 0.00000 0.00000 -0.12318 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 7.10826
14 8PZ 0.00000 0.00000 0.00000 7.10826 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.86259
17 9PZ 0.00000 0.00000 0.00000 0.86259 0.00000
18 10D 0 0.07727 -0.06141 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.16190
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.06141 0.07727 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.16190 0.00000
23 11D 0 1.19254 -0.94771 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 2.43186
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.94771 1.19254 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 2.43186 0.00000
28 2 H 1S 0.00000 0.00000 -0.14446 -0.04616 -0.04616
29 2S 0.00000 0.00000 -0.43154 -4.03420 -4.03420
30 3S 0.00000 0.00000 -0.90843 -1.77582 -1.77582
31 4PX 0.00260 0.01744 0.00546 0.00546 0.00546
32 4PY -0.01641 -0.00647 0.00546 0.00546 0.00829
33 4PZ 0.01381 -0.01097 0.00546 0.00829 0.00546
34 5PX -0.03608 -0.24215 -0.27367 0.72368 0.72368
35 5PY 0.22775 0.08983 -0.27367 0.72368 0.50768
36 5PZ -0.19167 0.15232 -0.27367 0.50768 0.72368
37 3 H 1S 0.00000 0.00000 -0.14446 -0.04616 0.04616
38 2S 0.00000 0.00000 -0.43154 -4.03420 4.03420
39 3S 0.00000 0.00000 -0.90843 -1.77582 1.77582
40 4PX -0.00260 -0.01744 -0.00546 -0.00546 0.00546
41 4PY 0.01641 0.00647 -0.00546 -0.00546 0.00829
42 4PZ 0.01381 -0.01097 0.00546 0.00829 -0.00546
43 5PX 0.03608 0.24215 0.27367 -0.72368 0.72368
44 5PY -0.22775 -0.08983 0.27367 -0.72368 0.50768
45 5PZ -0.19167 0.15232 -0.27367 0.50768 -0.72368
46 4 H 1S 0.00000 0.00000 -0.14446 0.04616 -0.04616
47 2S 0.00000 0.00000 -0.43154 4.03420 -4.03420
48 3S 0.00000 0.00000 -0.90843 1.77582 -1.77582
49 4PX -0.00260 -0.01744 -0.00546 0.00546 -0.00546
50 4PY -0.01641 -0.00647 0.00546 -0.00546 0.00829
51 4PZ -0.01381 0.01097 -0.00546 0.00829 -0.00546
52 5PX 0.03608 0.24215 0.27367 0.72368 -0.72368
53 5PY 0.22775 0.08983 -0.27367 -0.72368 0.50768
54 5PZ 0.19167 -0.15232 0.27367 0.50768 -0.72368
55 5 H 1S 0.00000 0.00000 -0.14446 0.04616 0.04616
56 2S 0.00000 0.00000 -0.43154 4.03420 4.03420
57 3S 0.00000 0.00000 -0.90843 1.77582 1.77582
58 4PX 0.00260 0.01744 0.00546 -0.00546 -0.00546
59 4PY 0.01641 0.00647 -0.00546 0.00546 0.00829
60 4PZ -0.01381 0.01097 -0.00546 0.00829 0.00546
61 5PX -0.03608 -0.24215 -0.27367 -0.72368 -0.72368
62 5PY -0.22775 -0.08983 0.27367 0.72368 0.50768
63 5PZ 0.19167 -0.15232 0.27367 0.50768 0.72368
26 27 28 29 30
(T2)--V (T2)--V (T2)--V (T2)--V (T1)--V
Eigenvalues -- 0.36112 0.38129 0.38129 0.38129 0.44421
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.08740 0.00000 -0.10650 0.00000 0.00000
7 6PY 0.00000 -0.10650 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 -0.10650 0.00000
9 7PX -0.12318 0.00000 0.23314 0.00000 0.00000
10 7PY 0.00000 0.23314 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.23314 0.00000
12 8PX 7.10826 0.00000 1.70650 0.00000 0.00000
13 8PY 0.00000 1.70650 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 1.70650 0.00000
15 9PX 0.86259 0.00000 0.84281 0.00000 0.00000
16 9PY 0.00000 0.84281 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.84281 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 -0.06845 0.00000 0.00000 0.00000
20 10D-1 0.16190 0.00000 -0.06845 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 -0.06845 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 2.49637 0.00000 0.00000 0.00000
25 11D-1 2.43186 0.00000 2.49637 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 2.49637 0.00000
28 2 H 1S -0.04616 -0.01845 -0.01845 -0.01845 0.00000
29 2S -4.03420 -1.84731 -1.84731 -1.84731 0.00000
30 3S -1.77582 -0.54172 -0.54172 -0.54172 0.00000
31 4PX 0.00829 0.00581 0.00074 0.00581 0.00000
32 4PY 0.00546 0.00074 0.00581 0.00581 -0.01191
33 4PZ 0.00546 0.00581 0.00581 0.00074 0.01191
34 5PX 0.50768 -0.31752 0.12358 -0.31752 0.00000
35 5PY 0.72368 0.12358 -0.31752 -0.31752 0.54558
36 5PZ 0.72368 -0.31752 -0.31752 0.12358 -0.54558
37 3 H 1S 0.04616 0.01845 0.01845 -0.01845 0.00000
38 2S 4.03420 1.84731 1.84731 -1.84731 0.00000
39 3S 1.77582 0.54172 0.54172 -0.54172 0.00000
40 4PX 0.00829 0.00581 0.00074 -0.00581 0.00000
41 4PY 0.00546 0.00074 0.00581 -0.00581 -0.01191
42 4PZ -0.00546 -0.00581 -0.00581 0.00074 -0.01191
43 5PX 0.50768 -0.31752 0.12358 0.31752 0.00000
44 5PY 0.72368 0.12358 -0.31752 0.31752 0.54558
45 5PZ -0.72368 0.31752 0.31752 0.12358 0.54558
46 4 H 1S 0.04616 -0.01845 0.01845 0.01845 0.00000
47 2S 4.03420 -1.84731 1.84731 1.84731 0.00000
48 3S 1.77582 -0.54172 0.54172 0.54172 0.00000
49 4PX 0.00829 -0.00581 0.00074 0.00581 0.00000
50 4PY -0.00546 0.00074 -0.00581 -0.00581 0.01191
51 4PZ 0.00546 -0.00581 0.00581 0.00074 0.01191
52 5PX 0.50768 0.31752 0.12358 -0.31752 0.00000
53 5PY -0.72368 0.12358 0.31752 0.31752 -0.54558
54 5PZ 0.72368 0.31752 -0.31752 0.12358 -0.54558
55 5 H 1S -0.04616 0.01845 -0.01845 0.01845 0.00000
56 2S -4.03420 1.84731 -1.84731 1.84731 0.00000
57 3S -1.77582 0.54172 -0.54172 0.54172 0.00000
58 4PX 0.00829 -0.00581 0.00074 -0.00581 0.00000
59 4PY -0.00546 0.00074 -0.00581 0.00581 0.01191
60 4PZ -0.00546 0.00581 -0.00581 0.00074 -0.01191
61 5PX 0.50768 0.31752 0.12358 0.31752 0.00000
62 5PY -0.72368 0.12358 0.31752 -0.31752 -0.54558
63 5PZ -0.72368 -0.31752 0.31752 0.12358 0.54558
31 32 33 34 35
(T1)--V (T1)--V (E)--V (E)--V (T2)--V
Eigenvalues -- 0.44421 0.44421 0.50181 0.50181 0.58114
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 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 -0.01441
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 -0.01540
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 7.28695
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 -0.27126
18 10D 0 0.00000 0.00000 0.04329 -0.31267 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 -0.31267 -0.04329 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.12529
23 11D 0 0.00000 0.00000 -0.39499 2.85262 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 2.85262 0.39499 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.55389
28 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00816
29 2S 0.00000 0.00000 0.00000 0.00000 -3.00057
30 3S 0.00000 0.00000 0.00000 0.00000 0.13858
31 4PX -0.01191 -0.01191 0.01374 -0.00558 -0.00374
32 4PY 0.00000 0.01191 -0.01170 -0.00910 -0.00374
33 4PZ 0.01191 0.00000 -0.00203 0.01469 0.02968
34 5PX 0.54558 0.54558 -1.05858 0.43020 0.66455
35 5PY 0.00000 -0.54558 0.90186 0.70166 0.66455
36 5PZ -0.54558 0.00000 0.15672 -1.13186 -1.08297
37 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00816
38 2S 0.00000 0.00000 0.00000 0.00000 -3.00057
39 3S 0.00000 0.00000 0.00000 0.00000 0.13858
40 4PX -0.01191 0.01191 -0.01374 0.00558 0.00374
41 4PY 0.00000 -0.01191 0.01170 0.00910 0.00374
42 4PZ -0.01191 0.00000 -0.00203 0.01469 0.02968
43 5PX 0.54558 -0.54558 1.05858 -0.43020 -0.66455
44 5PY 0.00000 0.54558 -0.90186 -0.70166 -0.66455
45 5PZ 0.54558 0.00000 0.15672 -1.13186 -1.08297
46 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00816
47 2S 0.00000 0.00000 0.00000 0.00000 3.00057
48 3S 0.00000 0.00000 0.00000 0.00000 -0.13858
49 4PX 0.01191 -0.01191 -0.01374 0.00558 -0.00374
50 4PY 0.00000 -0.01191 -0.01170 -0.00910 0.00374
51 4PZ -0.01191 0.00000 0.00203 -0.01469 0.02968
52 5PX -0.54558 0.54558 1.05858 -0.43020 0.66455
53 5PY 0.00000 0.54558 0.90186 0.70166 -0.66455
54 5PZ 0.54558 0.00000 -0.15672 1.13186 -1.08297
55 5 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00816
56 2S 0.00000 0.00000 0.00000 0.00000 3.00057
57 3S 0.00000 0.00000 0.00000 0.00000 -0.13858
58 4PX 0.01191 0.01191 0.01374 -0.00558 0.00374
59 4PY 0.00000 0.01191 0.01170 0.00910 -0.00374
60 4PZ 0.01191 0.00000 0.00203 -0.01469 0.02968
61 5PX -0.54558 -0.54558 -1.05858 0.43020 -0.66455
62 5PY 0.00000 -0.54558 -0.90186 -0.70166 0.66455
63 5PZ -0.54558 0.00000 -0.15672 1.13186 -1.08297
36 37 38 39 40
(T2)--V (T2)--V (A1)--V (T2)--V (T2)--V
Eigenvalues -- 0.58114 0.58114 0.61783 0.66062 0.66062
1 1 Si 1S 0.00000 0.00000 -0.02798 0.00000 0.00000
2 2S 0.00000 0.00000 -0.49760 0.00000 0.00000
3 3S 0.00000 0.00000 -1.49012 0.00000 0.00000
4 4S 0.00000 0.00000 33.05433 0.00000 0.00000
5 5S 0.00000 0.00000 -10.75022 0.00000 0.00000
6 6PX 0.00000 -0.01441 0.00000 0.00000 0.00000
7 6PY -0.01441 0.00000 0.00000 0.18308 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.18308
9 7PX 0.00000 -0.01540 0.00000 0.00000 0.00000
10 7PY -0.01540 0.00000 0.00000 -0.84231 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.84231
12 8PX 0.00000 7.28695 0.00000 0.00000 0.00000
13 8PY 7.28695 0.00000 0.00000 1.24203 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 1.24203
15 9PX 0.00000 -0.27126 0.00000 0.00000 0.00000
16 9PY -0.27126 0.00000 0.00000 -1.04037 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 -1.04037
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.12529 0.00000 0.00000 0.91355 0.00000
20 10D-1 0.00000 0.12529 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 0.91355
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.55389 0.00000 0.00000 0.19835 0.00000
25 11D-1 0.00000 0.55389 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 0.19835
28 2 H 1S 0.00816 0.00816 -0.19676 0.12355 0.12355
29 2S -3.00057 -3.00057 -7.83524 -0.87352 -0.87352
30 3S 0.13858 0.13858 1.84471 1.02147 1.02147
31 4PX -0.00374 0.02968 -0.00835 0.04038 0.04038
32 4PY 0.02968 -0.00374 -0.00835 0.01546 0.04038
33 4PZ -0.00374 -0.00374 -0.00835 0.04038 0.01546
34 5PX 0.66455 -1.08297 1.88215 -0.20526 -0.20526
35 5PY -1.08297 0.66455 1.88215 0.09563 -0.20526
36 5PZ 0.66455 0.66455 1.88215 -0.20526 0.09563
37 3 H 1S -0.00816 -0.00816 -0.19676 -0.12355 0.12355
38 2S 3.00057 3.00057 -7.83524 0.87352 -0.87352
39 3S -0.13858 -0.13858 1.84471 -1.02147 1.02147
40 4PX -0.00374 0.02968 0.00835 0.04038 -0.04038
41 4PY 0.02968 -0.00374 0.00835 0.01546 -0.04038
42 4PZ 0.00374 0.00374 -0.00835 -0.04038 0.01546
43 5PX 0.66455 -1.08297 -1.88215 -0.20526 0.20526
44 5PY -1.08297 0.66455 -1.88215 0.09563 0.20526
45 5PZ -0.66455 -0.66455 1.88215 0.20526 0.09563
46 4 H 1S 0.00816 -0.00816 -0.19676 0.12355 -0.12355
47 2S -3.00057 3.00057 -7.83524 -0.87352 0.87352
48 3S 0.13858 -0.13858 1.84471 1.02147 -1.02147
49 4PX 0.00374 0.02968 0.00835 -0.04038 0.04038
50 4PY 0.02968 0.00374 -0.00835 0.01546 -0.04038
51 4PZ 0.00374 -0.00374 0.00835 -0.04038 0.01546
52 5PX -0.66455 -1.08297 -1.88215 0.20526 -0.20526
53 5PY -1.08297 -0.66455 1.88215 0.09563 0.20526
54 5PZ -0.66455 0.66455 -1.88215 0.20526 0.09563
55 5 H 1S -0.00816 0.00816 -0.19676 -0.12355 -0.12355
56 2S 3.00057 -3.00057 -7.83524 0.87352 0.87352
57 3S -0.13858 0.13858 1.84471 -1.02147 -1.02147
58 4PX 0.00374 0.02968 -0.00835 -0.04038 -0.04038
59 4PY 0.02968 0.00374 0.00835 0.01546 0.04038
60 4PZ -0.00374 0.00374 0.00835 0.04038 0.01546
61 5PX -0.66455 -1.08297 1.88215 0.20526 0.20526
62 5PY -1.08297 -0.66455 -1.88215 0.09563 -0.20526
63 5PZ 0.66455 -0.66455 -1.88215 -0.20526 0.09563
41 42 43 44 45
(T2)--V (A1)--V (E)--V (E)--V (T2)--V
Eigenvalues -- 0.66062 0.74047 0.84486 0.84486 0.98612
1 1 Si 1S 0.00000 0.10614 0.00000 0.00000 0.00000
2 2S 0.00000 0.35446 0.00000 0.00000 0.00000
3 3S 0.00000 2.67538 0.00000 0.00000 0.00000
4 4S 0.00000 0.91938 0.00000 0.00000 0.00000
5 5S 0.00000 3.85229 0.00000 0.00000 0.00000
6 6PX 0.18308 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 -0.25435
9 7PX -0.84231 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 1.77261
12 8PX 1.24203 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 6.25815
15 9PX -1.04037 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 0.17744
18 10D 0 0.00000 0.00000 -0.32169 1.29110 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.91355 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 1.29110 0.32169 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 1.22652
23 11D 0 0.00000 0.00000 -0.44092 1.76965 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.19835 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 1.76965 0.44092 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 1.25889
28 2 H 1S 0.12355 -0.13593 0.00000 0.00000 0.02993
29 2S -0.87352 -0.91565 0.00000 0.00000 -4.84374
30 3S 1.02147 -0.85795 0.00000 0.00000 -0.69246
31 4PX 0.01546 -0.02644 0.02876 -0.00825 -0.01901
32 4PY 0.04038 -0.02644 -0.02153 -0.02078 -0.01901
33 4PZ 0.04038 -0.02644 -0.00723 0.02903 -0.02174
34 5PX 0.09563 0.48082 -1.04538 0.29994 1.14794
35 5PY -0.20526 0.48082 0.78245 0.75536 1.14794
36 5PZ -0.20526 0.48082 0.26294 -1.05530 0.86206
37 3 H 1S -0.12355 -0.13593 0.00000 0.00000 0.02993
38 2S 0.87352 -0.91565 0.00000 0.00000 -4.84374
39 3S -1.02147 -0.85795 0.00000 0.00000 -0.69246
40 4PX 0.01546 0.02644 -0.02876 0.00825 0.01901
41 4PY 0.04038 0.02644 0.02153 0.02078 0.01901
42 4PZ -0.04038 -0.02644 -0.00723 0.02903 -0.02174
43 5PX 0.09563 -0.48082 1.04538 -0.29994 -1.14794
44 5PY -0.20526 -0.48082 -0.78245 -0.75536 -1.14794
45 5PZ 0.20526 0.48082 0.26294 -1.05530 0.86206
46 4 H 1S -0.12355 -0.13593 0.00000 0.00000 -0.02993
47 2S 0.87352 -0.91565 0.00000 0.00000 4.84374
48 3S -1.02147 -0.85795 0.00000 0.00000 0.69246
49 4PX 0.01546 0.02644 -0.02876 0.00825 -0.01901
50 4PY -0.04038 -0.02644 -0.02153 -0.02078 0.01901
51 4PZ 0.04038 0.02644 0.00723 -0.02903 -0.02174
52 5PX 0.09563 -0.48082 1.04538 -0.29994 1.14794
53 5PY 0.20526 0.48082 0.78245 0.75536 -1.14794
54 5PZ -0.20526 -0.48082 -0.26294 1.05530 0.86206
55 5 H 1S 0.12355 -0.13593 0.00000 0.00000 -0.02993
56 2S -0.87352 -0.91565 0.00000 0.00000 4.84374
57 3S 1.02147 -0.85795 0.00000 0.00000 0.69246
58 4PX 0.01546 -0.02644 0.02876 -0.00825 0.01901
59 4PY -0.04038 0.02644 0.02153 0.02078 -0.01901
60 4PZ -0.04038 0.02644 0.00723 -0.02903 -0.02174
61 5PX 0.09563 0.48082 -1.04538 0.29994 -1.14794
62 5PY 0.20526 -0.48082 -0.78245 -0.75536 1.14794
63 5PZ 0.20526 -0.48082 -0.26294 1.05530 0.86206
46 47 48 49 50
(T2)--V (T2)--V (A1)--V (T2)--V (T2)--V
Eigenvalues -- 0.98612 0.98612 1.09253 1.36380 1.36380
1 1 Si 1S 0.00000 0.00000 -0.00570 0.00000 0.00000
2 2S 0.00000 0.00000 -0.12358 0.00000 0.00000
3 3S 0.00000 0.00000 -0.29477 0.00000 0.00000
4 4S 0.00000 0.00000 32.71621 0.00000 0.00000
5 5S 0.00000 0.00000 -2.05525 0.00000 0.00000
6 6PX 0.00000 -0.25435 0.00000 0.00000 0.00000
7 6PY -0.25435 0.00000 0.00000 0.00000 0.02018
8 6PZ 0.00000 0.00000 0.00000 0.02018 0.00000
9 7PX 0.00000 1.77261 0.00000 0.00000 0.00000
10 7PY 1.77261 0.00000 0.00000 0.00000 0.38072
11 7PZ 0.00000 0.00000 0.00000 0.38072 0.00000
12 8PX 0.00000 6.25815 0.00000 0.00000 0.00000
13 8PY 6.25815 0.00000 0.00000 0.00000 7.26515
14 8PZ 0.00000 0.00000 0.00000 7.26515 0.00000
15 9PX 0.00000 0.17744 0.00000 0.00000 0.00000
16 9PY 0.17744 0.00000 0.00000 0.00000 0.32941
17 9PZ 0.00000 0.00000 0.00000 0.32941 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 1.22652 0.00000 0.00000 0.00000 -0.37190
20 10D-1 0.00000 1.22652 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 -0.37190 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 1.25889 0.00000 0.00000 0.00000 2.19670
25 11D-1 0.00000 1.25889 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 2.19670 0.00000
28 2 H 1S 0.02993 0.02993 0.84062 0.95719 0.95719
29 2S -4.84374 -4.84374 -9.86977 -5.44063 -5.44063
30 3S -0.69246 -0.69246 0.32233 -0.52970 -0.52970
31 4PX -0.01901 -0.02174 0.00073 0.02505 0.02505
32 4PY -0.02174 -0.01901 0.00073 0.02505 0.05683
33 4PZ -0.01901 -0.01901 0.00073 0.05683 0.02505
34 5PX 1.14794 0.86206 1.95960 0.84203 0.84203
35 5PY 0.86206 1.14794 1.95960 0.84203 0.35727
36 5PZ 1.14794 1.14794 1.95960 0.35727 0.84203
37 3 H 1S -0.02993 -0.02993 0.84062 0.95719 -0.95719
38 2S 4.84374 4.84374 -9.86977 -5.44063 5.44063
39 3S 0.69246 0.69246 0.32233 -0.52970 0.52970
40 4PX -0.01901 -0.02174 -0.00073 -0.02505 0.02505
41 4PY -0.02174 -0.01901 -0.00073 -0.02505 0.05683
42 4PZ 0.01901 0.01901 0.00073 0.05683 -0.02505
43 5PX 1.14794 0.86206 -1.95960 -0.84203 0.84203
44 5PY 0.86206 1.14794 -1.95960 -0.84203 0.35727
45 5PZ -1.14794 -1.14794 1.95960 0.35727 -0.84203
46 4 H 1S 0.02993 -0.02993 0.84062 -0.95719 0.95719
47 2S -4.84374 4.84374 -9.86977 5.44063 -5.44063
48 3S -0.69246 0.69246 0.32233 0.52970 -0.52970
49 4PX 0.01901 -0.02174 -0.00073 0.02505 -0.02505
50 4PY -0.02174 0.01901 0.00073 -0.02505 0.05683
51 4PZ 0.01901 -0.01901 -0.00073 0.05683 -0.02505
52 5PX -1.14794 0.86206 -1.95960 0.84203 -0.84203
53 5PY 0.86206 -1.14794 1.95960 -0.84203 0.35727
54 5PZ -1.14794 1.14794 -1.95960 0.35727 -0.84203
55 5 H 1S -0.02993 0.02993 0.84062 -0.95719 -0.95719
56 2S 4.84374 -4.84374 -9.86977 5.44063 5.44063
57 3S 0.69246 -0.69246 0.32233 0.52970 0.52970
58 4PX 0.01901 -0.02174 0.00073 -0.02505 -0.02505
59 4PY -0.02174 0.01901 -0.00073 0.02505 0.05683
60 4PZ -0.01901 0.01901 -0.00073 0.05683 0.02505
61 5PX -1.14794 0.86206 1.95960 -0.84203 -0.84203
62 5PY 0.86206 -1.14794 -1.95960 0.84203 0.35727
63 5PZ 1.14794 -1.14794 -1.95960 0.35727 0.84203
51 52 53 54 55
(T2)--V (T1)--V (T1)--V (T1)--V (T2)--V
Eigenvalues -- 1.36380 1.78873 1.78873 1.78873 1.99802
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.02018 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.02681
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.38072 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.02355
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 7.26515 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 1.88285
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.32941 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.04468
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 0.43215
20 10D-1 -0.37190 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 -0.25889
25 11D-1 2.19670 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 2 H 1S 0.95719 0.00000 0.00000 0.00000 -0.07635
29 2S -5.44063 0.00000 0.00000 0.00000 -0.60754
30 3S -0.52970 0.00000 0.00000 0.00000 0.00597
31 4PX 0.05683 0.40967 0.00000 0.40967 -0.23794
32 4PY 0.02505 0.00000 0.40967 -0.40967 0.51770
33 4PZ 0.02505 -0.40967 -0.40967 0.00000 -0.23794
34 5PX 0.35727 -0.29633 0.00000 -0.29633 0.32864
35 5PY 0.84203 0.00000 -0.29633 0.29633 -0.43460
36 5PZ 0.84203 0.29633 0.29633 0.00000 0.32864
37 3 H 1S -0.95719 0.00000 0.00000 0.00000 0.07635
38 2S 5.44063 0.00000 0.00000 0.00000 0.60754
39 3S 0.52970 0.00000 0.00000 0.00000 -0.00597
40 4PX 0.05683 0.40967 0.00000 -0.40967 -0.23794
41 4PY 0.02505 0.00000 0.40967 0.40967 0.51770
42 4PZ -0.02505 0.40967 0.40967 0.00000 0.23794
43 5PX 0.35727 -0.29633 0.00000 0.29633 0.32864
44 5PY 0.84203 0.00000 -0.29633 -0.29633 -0.43460
45 5PZ -0.84203 -0.29633 -0.29633 0.00000 -0.32864
46 4 H 1S -0.95719 0.00000 0.00000 0.00000 -0.07635
47 2S 5.44063 0.00000 0.00000 0.00000 -0.60754
48 3S 0.52970 0.00000 0.00000 0.00000 0.00597
49 4PX 0.05683 -0.40967 0.00000 0.40967 0.23794
50 4PY -0.02505 0.00000 -0.40967 0.40967 0.51770
51 4PZ 0.02505 0.40967 -0.40967 0.00000 0.23794
52 5PX 0.35727 0.29633 0.00000 -0.29633 -0.32864
53 5PY -0.84203 0.00000 0.29633 -0.29633 -0.43460
54 5PZ 0.84203 -0.29633 0.29633 0.00000 -0.32864
55 5 H 1S 0.95719 0.00000 0.00000 0.00000 0.07635
56 2S -5.44063 0.00000 0.00000 0.00000 0.60754
57 3S -0.52970 0.00000 0.00000 0.00000 -0.00597
58 4PX 0.05683 -0.40967 0.00000 -0.40967 0.23794
59 4PY -0.02505 0.00000 -0.40967 -0.40967 0.51770
60 4PZ -0.02505 -0.40967 0.40967 0.00000 -0.23794
61 5PX 0.35727 0.29633 0.00000 0.29633 -0.32864
62 5PY -0.84203 0.00000 0.29633 0.29633 -0.43460
63 5PZ -0.84203 0.29633 -0.29633 0.00000 0.32864
56 57 58 59 60
(T2)--V (T2)--V (E)--V (E)--V (A1)--V
Eigenvalues -- 1.99802 1.99802 2.14044 2.14044 2.15406
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.05089
2 2S 0.00000 0.00000 0.00000 0.00000 -0.00384
3 3S 0.00000 0.00000 0.00000 0.00000 -1.08077
4 4S 0.00000 0.00000 0.00000 0.00000 4.13585
5 5S 0.00000 0.00000 0.00000 0.00000 -2.02093
6 6PX 0.00000 0.02681 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.02681 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 -0.02355 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ -0.02355 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 1.88285 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 1.88285 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 -0.04468 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ -0.04468 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.24949 -0.32447 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.43215 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 -0.32447 -0.24949 0.00000
22 10D-2 0.43215 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -0.65245 0.84853 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 -0.25889 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.84853 0.65245 0.00000
27 11D-2 -0.25889 0.00000 0.00000 0.00000 0.00000
28 2 H 1S -0.07635 -0.07635 0.00000 0.00000 0.09279
29 2S -0.60754 -0.60754 0.00000 0.00000 -0.69122
30 3S 0.00597 0.00597 0.00000 0.00000 0.31555
31 4PX -0.23794 0.51770 0.52429 0.06956 -0.37485
32 4PY -0.23794 -0.23794 -0.20190 -0.48883 -0.37485
33 4PZ 0.51770 -0.23794 -0.32239 0.41927 -0.37485
34 5PX 0.32864 -0.43460 -0.54450 -0.07224 0.30087
35 5PY 0.32864 0.32864 0.20969 0.50767 0.30087
36 5PZ -0.43460 0.32864 0.33482 -0.43543 0.30087
37 3 H 1S -0.07635 0.07635 0.00000 0.00000 0.09279
38 2S -0.60754 0.60754 0.00000 0.00000 -0.69122
39 3S 0.00597 -0.00597 0.00000 0.00000 0.31555
40 4PX 0.23794 0.51770 -0.52429 -0.06956 0.37485
41 4PY 0.23794 -0.23794 0.20190 0.48883 0.37485
42 4PZ 0.51770 0.23794 -0.32239 0.41927 -0.37485
43 5PX -0.32864 -0.43460 0.54450 0.07224 -0.30087
44 5PY -0.32864 0.32864 -0.20969 -0.50767 -0.30087
45 5PZ -0.43460 -0.32864 0.33482 -0.43543 0.30087
46 4 H 1S 0.07635 0.07635 0.00000 0.00000 0.09279
47 2S 0.60754 0.60754 0.00000 0.00000 -0.69122
48 3S -0.00597 -0.00597 0.00000 0.00000 0.31555
49 4PX -0.23794 0.51770 -0.52429 -0.06956 0.37485
50 4PY 0.23794 0.23794 -0.20190 -0.48883 -0.37485
51 4PZ 0.51770 -0.23794 0.32239 -0.41927 0.37485
52 5PX 0.32864 -0.43460 0.54450 0.07224 -0.30087
53 5PY -0.32864 -0.32864 0.20969 0.50767 0.30087
54 5PZ -0.43460 0.32864 -0.33482 0.43543 -0.30087
55 5 H 1S 0.07635 -0.07635 0.00000 0.00000 0.09279
56 2S 0.60754 -0.60754 0.00000 0.00000 -0.69122
57 3S -0.00597 0.00597 0.00000 0.00000 0.31555
58 4PX 0.23794 0.51770 0.52429 0.06956 -0.37485
59 4PY -0.23794 0.23794 0.20190 0.48883 0.37485
60 4PZ 0.51770 0.23794 0.32239 -0.41927 0.37485
61 5PX -0.32864 -0.43460 -0.54450 -0.07224 0.30087
62 5PY 0.32864 -0.32864 -0.20969 -0.50767 -0.30087
63 5PZ -0.43460 -0.32864 -0.33482 0.43543 -0.30087
61 62 63
(T2)--V (T2)--V (T2)--V
Eigenvalues -- 2.30456 2.30456 2.30456
1 1 Si 1S 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 -0.20475
7 6PY 0.00000 -0.20475 0.00000
8 6PZ -0.20475 0.00000 0.00000
9 7PX 0.00000 0.00000 1.33712
10 7PY 0.00000 1.33712 0.00000
11 7PZ 1.33712 0.00000 0.00000
12 8PX 0.00000 0.00000 1.87449
13 8PY 0.00000 1.87449 0.00000
14 8PZ 1.87449 0.00000 0.00000
15 9PX 0.00000 0.00000 -0.38166
16 9PY 0.00000 -0.38166 0.00000
17 9PZ -0.38166 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000
19 10D+1 0.00000 1.15276 0.00000
20 10D-1 0.00000 0.00000 1.15276
21 10D+2 0.00000 0.00000 0.00000
22 10D-2 1.15276 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.12192 0.00000
25 11D-1 0.00000 0.00000 0.12192
26 11D+2 0.00000 0.00000 0.00000
27 11D-2 0.12192 0.00000 0.00000
28 2 H 1S -0.33571 -0.33571 -0.33571
29 2S -1.36868 -1.36868 -1.36868
30 3S 0.38956 0.38956 0.38956
31 4PX 0.42331 0.42331 0.44576
32 4PY 0.42331 0.44576 0.42331
33 4PZ 0.44576 0.42331 0.42331
34 5PX 0.18938 0.18938 -0.02464
35 5PY 0.18938 -0.02464 0.18938
36 5PZ -0.02464 0.18938 0.18938
37 3 H 1S -0.33571 0.33571 0.33571
38 2S -1.36868 1.36868 1.36868
39 3S 0.38956 -0.38956 -0.38956
40 4PX -0.42331 0.42331 0.44576
41 4PY -0.42331 0.44576 0.42331
42 4PZ 0.44576 -0.42331 -0.42331
43 5PX -0.18938 0.18938 -0.02464
44 5PY -0.18938 -0.02464 0.18938
45 5PZ -0.02464 -0.18938 -0.18938
46 4 H 1S 0.33571 -0.33571 0.33571
47 2S 1.36868 -1.36868 1.36868
48 3S -0.38956 0.38956 -0.38956
49 4PX 0.42331 -0.42331 0.44576
50 4PY -0.42331 0.44576 -0.42331
51 4PZ 0.44576 -0.42331 0.42331
52 5PX 0.18938 -0.18938 -0.02464
53 5PY -0.18938 -0.02464 -0.18938
54 5PZ -0.02464 -0.18938 0.18938
55 5 H 1S 0.33571 0.33571 -0.33571
56 2S 1.36868 1.36868 -1.36868
57 3S -0.38956 -0.38956 0.38956
58 4PX -0.42331 -0.42331 0.44576
59 4PY 0.42331 0.44576 -0.42331
60 4PZ 0.44576 0.42331 -0.42331
61 5PX -0.18938 -0.18938 -0.02464
62 5PY 0.18938 -0.02464 -0.18938
63 5PZ -0.02464 0.18938 -0.18938
Alpha Density Matrix:
1 2 3 4 5
1 1 Si 1S 1.07479
2 2S -0.28899 1.11826
3 3S 0.01366 -0.05338 0.16736
4 4S 0.01065 -0.04531 0.06643 0.02690
5 5S -0.00628 0.02827 -0.00711 -0.00339 0.00092
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00961 -0.03897 0.07059 0.02838 -0.00339
29 2S 0.00529 -0.02135 0.03154 0.01277 -0.00161
30 3S 0.00127 -0.00568 0.00162 0.00076 -0.00019
31 4PX -0.00056 0.00236 -0.00406 -0.00164 0.00020
32 4PY -0.00056 0.00236 -0.00406 -0.00164 0.00020
33 4PZ -0.00056 0.00236 -0.00406 -0.00164 0.00020
34 5PX -0.00062 0.00254 -0.00200 -0.00084 0.00013
35 5PY -0.00062 0.00254 -0.00200 -0.00084 0.00013
36 5PZ -0.00062 0.00254 -0.00200 -0.00084 0.00013
37 3 H 1S 0.00961 -0.03897 0.07059 0.02838 -0.00339
38 2S 0.00529 -0.02135 0.03154 0.01277 -0.00161
39 3S 0.00127 -0.00568 0.00162 0.00076 -0.00019
40 4PX 0.00056 -0.00236 0.00406 0.00164 -0.00020
41 4PY 0.00056 -0.00236 0.00406 0.00164 -0.00020
42 4PZ -0.00056 0.00236 -0.00406 -0.00164 0.00020
43 5PX 0.00062 -0.00254 0.00200 0.00084 -0.00013
44 5PY 0.00062 -0.00254 0.00200 0.00084 -0.00013
45 5PZ -0.00062 0.00254 -0.00200 -0.00084 0.00013
46 4 H 1S 0.00961 -0.03897 0.07059 0.02838 -0.00339
47 2S 0.00529 -0.02135 0.03154 0.01277 -0.00161
48 3S 0.00127 -0.00568 0.00162 0.00076 -0.00019
49 4PX 0.00056 -0.00236 0.00406 0.00164 -0.00020
50 4PY -0.00056 0.00236 -0.00406 -0.00164 0.00020
51 4PZ 0.00056 -0.00236 0.00406 0.00164 -0.00020
52 5PX 0.00062 -0.00254 0.00200 0.00084 -0.00013
53 5PY -0.00062 0.00254 -0.00200 -0.00084 0.00013
54 5PZ 0.00062 -0.00254 0.00200 0.00084 -0.00013
55 5 H 1S 0.00961 -0.03897 0.07059 0.02838 -0.00339
56 2S 0.00529 -0.02135 0.03154 0.01277 -0.00161
57 3S 0.00127 -0.00568 0.00162 0.00076 -0.00019
58 4PX -0.00056 0.00236 -0.00406 -0.00164 0.00020
59 4PY 0.00056 -0.00236 0.00406 0.00164 -0.00020
60 4PZ 0.00056 -0.00236 0.00406 0.00164 -0.00020
61 5PX -0.00062 0.00254 -0.00200 -0.00084 0.00013
62 5PY 0.00062 -0.00254 0.00200 0.00084 -0.00013
63 5PZ 0.00062 -0.00254 0.00200 0.00084 -0.00013
6 7 8 9 10
6 6PX 1.01391
7 6PY 0.00000 1.01391
8 6PZ 0.00000 0.00000 1.01391
9 7PX -0.03263 0.00000 0.00000 0.11220
10 7PY 0.00000 -0.03263 0.00000 0.00000 0.11220
11 7PZ 0.00000 0.00000 -0.03263 0.00000 0.00000
12 8PX -0.02512 0.00000 0.00000 0.06632 0.00000
13 8PY 0.00000 -0.02512 0.00000 0.00000 0.06632
14 8PZ 0.00000 0.00000 -0.02512 0.00000 0.00000
15 9PX 0.00356 0.00000 0.00000 -0.00398 0.00000
16 9PY 0.00000 0.00356 0.00000 0.00000 -0.00398
17 9PZ 0.00000 0.00000 0.00356 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 -0.01370 0.00000 0.00000 0.03066
20 10D-1 -0.01370 0.00000 0.00000 0.03066 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 -0.01370 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 -0.00090 0.00000 0.00000 0.00630
25 11D-1 -0.00090 0.00000 0.00000 0.00630 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 -0.00090 0.00000 0.00000
28 2 H 1S -0.03448 -0.03448 -0.03448 0.07460 0.07460
29 2S -0.02445 -0.02445 -0.02445 0.03650 0.03650
30 3S -0.00329 -0.00329 -0.00329 0.00296 0.00296
31 4PX 0.00030 0.00103 0.00103 -0.00123 -0.00285
32 4PY 0.00103 0.00030 0.00103 -0.00285 -0.00123
33 4PZ 0.00103 0.00103 0.00030 -0.00285 -0.00285
34 5PX 0.00141 0.00154 0.00154 -0.00026 0.00072
35 5PY 0.00154 0.00141 0.00154 0.00072 -0.00026
36 5PZ 0.00154 0.00154 0.00141 0.00072 0.00072
37 3 H 1S 0.03448 0.03448 -0.03448 -0.07460 -0.07460
38 2S 0.02445 0.02445 -0.02445 -0.03650 -0.03650
39 3S 0.00329 0.00329 -0.00329 -0.00296 -0.00296
40 4PX 0.00030 0.00103 -0.00103 -0.00123 -0.00285
41 4PY 0.00103 0.00030 -0.00103 -0.00285 -0.00123
42 4PZ -0.00103 -0.00103 0.00030 0.00285 0.00285
43 5PX 0.00141 0.00154 -0.00154 -0.00026 0.00072
44 5PY 0.00154 0.00141 -0.00154 0.00072 -0.00026
45 5PZ -0.00154 -0.00154 0.00141 -0.00072 -0.00072
46 4 H 1S 0.03448 -0.03448 0.03448 -0.07460 0.07460
47 2S 0.02445 -0.02445 0.02445 -0.03650 0.03650
48 3S 0.00329 -0.00329 0.00329 -0.00296 0.00296
49 4PX 0.00030 -0.00103 0.00103 -0.00123 0.00285
50 4PY -0.00103 0.00030 -0.00103 0.00285 -0.00123
51 4PZ 0.00103 -0.00103 0.00030 -0.00285 0.00285
52 5PX 0.00141 -0.00154 0.00154 -0.00026 -0.00072
53 5PY -0.00154 0.00141 -0.00154 -0.00072 -0.00026
54 5PZ 0.00154 -0.00154 0.00141 0.00072 -0.00072
55 5 H 1S -0.03448 0.03448 0.03448 0.07460 -0.07460
56 2S -0.02445 0.02445 0.02445 0.03650 -0.03650
57 3S -0.00329 0.00329 0.00329 0.00296 -0.00296
58 4PX 0.00030 -0.00103 -0.00103 -0.00123 0.00285
59 4PY -0.00103 0.00030 0.00103 0.00285 -0.00123
60 4PZ -0.00103 0.00103 0.00030 0.00285 -0.00285
61 5PX 0.00141 -0.00154 -0.00154 -0.00026 -0.00072
62 5PY -0.00154 0.00141 0.00154 -0.00072 -0.00026
63 5PZ -0.00154 0.00154 0.00141 -0.00072 0.00072
11 12 13 14 15
11 7PZ 0.11220
12 8PX 0.00000 0.03924
13 8PY 0.00000 0.00000 0.03924
14 8PZ 0.06632 0.00000 0.00000 0.03924
15 9PX 0.00000 -0.00237 0.00000 0.00000 0.00015
16 9PY 0.00000 0.00000 -0.00237 0.00000 0.00000
17 9PZ -0.00398 0.00000 0.00000 -0.00237 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.01815 0.00000 0.00000
20 10D-1 0.00000 0.01815 0.00000 0.00000 -0.00110
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.03066 0.00000 0.00000 0.01815 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00372 0.00000 0.00000
25 11D-1 0.00000 0.00372 0.00000 0.00000 -0.00022
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00630 0.00000 0.00000 0.00372 0.00000
28 2 H 1S 0.07460 0.04417 0.04417 0.04417 -0.00268
29 2S 0.03650 0.02165 0.02165 0.02165 -0.00133
30 3S 0.00296 0.00176 0.00176 0.00176 -0.00011
31 4PX -0.00285 -0.00073 -0.00169 -0.00169 0.00004
32 4PY -0.00285 -0.00169 -0.00073 -0.00169 0.00010
33 4PZ -0.00123 -0.00169 -0.00169 -0.00073 0.00010
34 5PX 0.00072 -0.00016 0.00041 0.00041 0.00001
35 5PY 0.00072 0.00041 -0.00016 0.00041 -0.00002
36 5PZ -0.00026 0.00041 0.00041 -0.00016 -0.00002
37 3 H 1S 0.07460 -0.04417 -0.04417 0.04417 0.00268
38 2S 0.03650 -0.02165 -0.02165 0.02165 0.00133
39 3S 0.00296 -0.00176 -0.00176 0.00176 0.00011
40 4PX 0.00285 -0.00073 -0.00169 0.00169 0.00004
41 4PY 0.00285 -0.00169 -0.00073 0.00169 0.00010
42 4PZ -0.00123 0.00169 0.00169 -0.00073 -0.00010
43 5PX -0.00072 -0.00016 0.00041 -0.00041 0.00001
44 5PY -0.00072 0.00041 -0.00016 -0.00041 -0.00002
45 5PZ -0.00026 -0.00041 -0.00041 -0.00016 0.00002
46 4 H 1S -0.07460 -0.04417 0.04417 -0.04417 0.00268
47 2S -0.03650 -0.02165 0.02165 -0.02165 0.00133
48 3S -0.00296 -0.00176 0.00176 -0.00176 0.00011
49 4PX -0.00285 -0.00073 0.00169 -0.00169 0.00004
50 4PY 0.00285 0.00169 -0.00073 0.00169 -0.00010
51 4PZ -0.00123 -0.00169 0.00169 -0.00073 0.00010
52 5PX 0.00072 -0.00016 -0.00041 0.00041 0.00001
53 5PY -0.00072 -0.00041 -0.00016 -0.00041 0.00002
54 5PZ -0.00026 0.00041 -0.00041 -0.00016 -0.00002
55 5 H 1S -0.07460 0.04417 -0.04417 -0.04417 -0.00268
56 2S -0.03650 0.02165 -0.02165 -0.02165 -0.00133
57 3S -0.00296 0.00176 -0.00176 -0.00176 -0.00011
58 4PX 0.00285 -0.00073 0.00169 0.00169 0.00004
59 4PY -0.00285 0.00169 -0.00073 -0.00169 -0.00010
60 4PZ -0.00123 0.00169 -0.00169 -0.00073 -0.00010
61 5PX -0.00072 -0.00016 -0.00041 -0.00041 0.00001
62 5PY 0.00072 -0.00041 -0.00016 0.00041 0.00002
63 5PZ -0.00026 -0.00041 0.00041 -0.00016 0.00002
16 17 18 19 20
16 9PY 0.00015
17 9PZ 0.00000 0.00015
18 10D 0 0.00000 0.00000 0.00000
19 10D+1 -0.00110 0.00000 0.00000 0.00840
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00840
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 -0.00110 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 -0.00022 0.00000 0.00000 0.00172 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00172
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 -0.00022 0.00000 0.00000 0.00000
28 2 H 1S -0.00268 -0.00268 0.00000 0.02045 0.02045
29 2S -0.00133 -0.00133 0.00000 0.01004 0.01004
30 3S -0.00011 -0.00011 0.00000 0.00082 0.00082
31 4PX 0.00010 0.00010 0.00000 -0.00078 -0.00034
32 4PY 0.00004 0.00010 0.00000 -0.00034 -0.00078
33 4PZ 0.00010 0.00004 0.00000 -0.00078 -0.00078
34 5PX -0.00002 -0.00002 0.00000 0.00019 -0.00008
35 5PY 0.00001 -0.00002 0.00000 -0.00008 0.00019
36 5PZ -0.00002 0.00001 0.00000 0.00019 0.00019
37 3 H 1S 0.00268 -0.00268 0.00000 -0.02045 -0.02045
38 2S 0.00133 -0.00133 0.00000 -0.01004 -0.01004
39 3S 0.00011 -0.00011 0.00000 -0.00082 -0.00082
40 4PX 0.00010 -0.00010 0.00000 -0.00078 -0.00034
41 4PY 0.00004 -0.00010 0.00000 -0.00034 -0.00078
42 4PZ -0.00010 0.00004 0.00000 0.00078 0.00078
43 5PX -0.00002 0.00002 0.00000 0.00019 -0.00008
44 5PY 0.00001 0.00002 0.00000 -0.00008 0.00019
45 5PZ 0.00002 0.00001 0.00000 -0.00019 -0.00019
46 4 H 1S -0.00268 0.00268 0.00000 0.02045 -0.02045
47 2S -0.00133 0.00133 0.00000 0.01004 -0.01004
48 3S -0.00011 0.00011 0.00000 0.00082 -0.00082
49 4PX -0.00010 0.00010 0.00000 0.00078 -0.00034
50 4PY 0.00004 -0.00010 0.00000 -0.00034 0.00078
51 4PZ -0.00010 0.00004 0.00000 0.00078 -0.00078
52 5PX 0.00002 -0.00002 0.00000 -0.00019 -0.00008
53 5PY 0.00001 0.00002 0.00000 -0.00008 -0.00019
54 5PZ 0.00002 0.00001 0.00000 -0.00019 0.00019
55 5 H 1S 0.00268 0.00268 0.00000 -0.02045 0.02045
56 2S 0.00133 0.00133 0.00000 -0.01004 0.01004
57 3S 0.00011 0.00011 0.00000 -0.00082 0.00082
58 4PX -0.00010 -0.00010 0.00000 0.00078 -0.00034
59 4PY 0.00004 0.00010 0.00000 -0.00034 0.00078
60 4PZ 0.00010 0.00004 0.00000 -0.00078 0.00078
61 5PX 0.00002 0.00002 0.00000 -0.00019 -0.00008
62 5PY 0.00001 -0.00002 0.00000 -0.00008 -0.00019
63 5PZ -0.00002 0.00001 0.00000 0.00019 -0.00019
21 22 23 24 25
21 10D+2 0.00000
22 10D-2 0.00000 0.00840
23 11D 0 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00036
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00036
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00172 0.00000 0.00000 0.00000
28 2 H 1S 0.00000 0.02045 0.00000 0.00418 0.00418
29 2S 0.00000 0.01004 0.00000 0.00204 0.00204
30 3S 0.00000 0.00082 0.00000 0.00016 0.00016
31 4PX 0.00000 -0.00078 0.00000 -0.00016 -0.00007
32 4PY 0.00000 -0.00078 0.00000 -0.00007 -0.00016
33 4PZ 0.00000 -0.00034 0.00000 -0.00016 -0.00016
34 5PX 0.00000 0.00019 0.00000 0.00004 -0.00001
35 5PY 0.00000 0.00019 0.00000 -0.00001 0.00004
36 5PZ 0.00000 -0.00008 0.00000 0.00004 0.00004
37 3 H 1S 0.00000 0.02045 0.00000 -0.00418 -0.00418
38 2S 0.00000 0.01004 0.00000 -0.00204 -0.00204
39 3S 0.00000 0.00082 0.00000 -0.00016 -0.00016
40 4PX 0.00000 0.00078 0.00000 -0.00016 -0.00007
41 4PY 0.00000 0.00078 0.00000 -0.00007 -0.00016
42 4PZ 0.00000 -0.00034 0.00000 0.00016 0.00016
43 5PX 0.00000 -0.00019 0.00000 0.00004 -0.00001
44 5PY 0.00000 -0.00019 0.00000 -0.00001 0.00004
45 5PZ 0.00000 -0.00008 0.00000 -0.00004 -0.00004
46 4 H 1S 0.00000 -0.02045 0.00000 0.00418 -0.00418
47 2S 0.00000 -0.01004 0.00000 0.00204 -0.00204
48 3S 0.00000 -0.00082 0.00000 0.00016 -0.00016
49 4PX 0.00000 -0.00078 0.00000 0.00016 -0.00007
50 4PY 0.00000 0.00078 0.00000 -0.00007 0.00016
51 4PZ 0.00000 -0.00034 0.00000 0.00016 -0.00016
52 5PX 0.00000 0.00019 0.00000 -0.00004 -0.00001
53 5PY 0.00000 -0.00019 0.00000 -0.00001 -0.00004
54 5PZ 0.00000 -0.00008 0.00000 -0.00004 0.00004
55 5 H 1S 0.00000 -0.02045 0.00000 -0.00418 0.00418
56 2S 0.00000 -0.01004 0.00000 -0.00204 0.00204
57 3S 0.00000 -0.00082 0.00000 -0.00016 0.00016
58 4PX 0.00000 0.00078 0.00000 0.00016 -0.00007
59 4PY 0.00000 -0.00078 0.00000 -0.00007 0.00016
60 4PZ 0.00000 -0.00034 0.00000 -0.00016 0.00016
61 5PX 0.00000 -0.00019 0.00000 -0.00004 -0.00001
62 5PY 0.00000 0.00019 0.00000 -0.00001 -0.00004
63 5PZ 0.00000 -0.00008 0.00000 0.00004 -0.00004
26 27 28 29 30
26 11D+2 0.00000
27 11D-2 0.00000 0.00036
28 2 H 1S 0.00000 0.00418 0.17931
29 2S 0.00000 0.00204 0.08681 0.04225
30 3S 0.00000 0.00016 0.00676 0.00335 0.00029
31 4PX 0.00000 -0.00016 -0.00635 -0.00304 -0.00023
32 4PY 0.00000 -0.00016 -0.00635 -0.00304 -0.00023
33 4PZ 0.00000 -0.00007 -0.00635 -0.00304 -0.00023
34 5PX 0.00000 0.00004 -0.00015 -0.00008 -0.00001
35 5PY 0.00000 0.00004 -0.00015 -0.00008 -0.00001
36 5PZ 0.00000 -0.00001 -0.00015 -0.00008 -0.00001
37 3 H 1S 0.00000 0.00418 -0.01975 -0.01097 -0.00124
38 2S 0.00000 0.00204 -0.01097 -0.00600 -0.00064
39 3S 0.00000 0.00016 -0.00124 -0.00064 -0.00004
40 4PX 0.00000 0.00016 0.00091 0.00038 0.00001
41 4PY 0.00000 0.00016 0.00091 0.00038 0.00001
42 4PZ 0.00000 -0.00007 0.00125 0.00069 0.00007
43 5PX 0.00000 -0.00004 0.00069 0.00030 0.00002
44 5PY 0.00000 -0.00004 0.00069 0.00030 0.00002
45 5PZ 0.00000 -0.00001 -0.00197 -0.00092 -0.00007
46 4 H 1S 0.00000 -0.00418 -0.01975 -0.01097 -0.00124
47 2S 0.00000 -0.00204 -0.01097 -0.00600 -0.00064
48 3S 0.00000 -0.00016 -0.00124 -0.00064 -0.00004
49 4PX 0.00000 -0.00016 0.00091 0.00038 0.00001
50 4PY 0.00000 0.00016 0.00125 0.00069 0.00007
51 4PZ 0.00000 -0.00007 0.00091 0.00038 0.00001
52 5PX 0.00000 0.00004 0.00069 0.00030 0.00002
53 5PY 0.00000 -0.00004 -0.00197 -0.00092 -0.00007
54 5PZ 0.00000 -0.00001 0.00069 0.00030 0.00002
55 5 H 1S 0.00000 -0.00418 -0.01975 -0.01097 -0.00124
56 2S 0.00000 -0.00204 -0.01097 -0.00600 -0.00064
57 3S 0.00000 -0.00016 -0.00124 -0.00064 -0.00004
58 4PX 0.00000 0.00016 0.00125 0.00069 0.00007
59 4PY 0.00000 -0.00016 0.00091 0.00038 0.00001
60 4PZ 0.00000 -0.00007 0.00091 0.00038 0.00001
61 5PX 0.00000 -0.00004 -0.00197 -0.00092 -0.00007
62 5PY 0.00000 0.00004 0.00069 0.00030 0.00002
63 5PZ 0.00000 -0.00001 0.00069 0.00030 0.00002
31 32 33 34 35
31 4PX 0.00026
32 4PY 0.00023 0.00026
33 4PZ 0.00023 0.00023 0.00026
34 5PX 0.00002 0.00003 0.00003 0.00004
35 5PY 0.00003 0.00002 0.00003 0.00004 0.00004
36 5PZ 0.00003 0.00003 0.00002 0.00004 0.00004
37 3 H 1S -0.00091 -0.00091 0.00125 -0.00069 -0.00069
38 2S -0.00038 -0.00038 0.00069 -0.00030 -0.00030
39 3S -0.00001 -0.00001 0.00007 -0.00002 -0.00002
40 4PX -0.00009 -0.00011 -0.00003 -0.00005 -0.00003
41 4PY -0.00011 -0.00009 -0.00003 -0.00003 -0.00005
42 4PZ 0.00003 0.00003 -0.00003 0.00005 0.00005
43 5PX -0.00005 -0.00003 -0.00005 -0.00002 -0.00003
44 5PY -0.00003 -0.00005 -0.00005 -0.00003 -0.00002
45 5PZ 0.00008 0.00008 0.00009 0.00002 0.00002
46 4 H 1S -0.00091 0.00125 -0.00091 -0.00069 -0.00197
47 2S -0.00038 0.00069 -0.00038 -0.00030 -0.00092
48 3S -0.00001 0.00007 -0.00001 -0.00002 -0.00007
49 4PX -0.00009 -0.00003 -0.00011 -0.00005 -0.00008
50 4PY 0.00003 -0.00003 0.00003 0.00005 0.00009
51 4PZ -0.00011 -0.00003 -0.00009 -0.00003 -0.00008
52 5PX -0.00005 -0.00005 -0.00003 -0.00002 -0.00002
53 5PY 0.00008 0.00009 0.00008 0.00002 0.00001
54 5PZ -0.00003 -0.00005 -0.00005 -0.00003 -0.00002
55 5 H 1S 0.00125 -0.00091 -0.00091 -0.00197 -0.00069
56 2S 0.00069 -0.00038 -0.00038 -0.00092 -0.00030
57 3S 0.00007 -0.00001 -0.00001 -0.00007 -0.00002
58 4PX -0.00003 0.00003 0.00003 0.00009 0.00005
59 4PY -0.00003 -0.00009 -0.00011 -0.00008 -0.00005
60 4PZ -0.00003 -0.00011 -0.00009 -0.00008 -0.00003
61 5PX 0.00009 0.00008 0.00008 0.00001 0.00002
62 5PY -0.00005 -0.00005 -0.00003 -0.00002 -0.00002
63 5PZ -0.00005 -0.00003 -0.00005 -0.00002 -0.00003
36 37 38 39 40
36 5PZ 0.00004
37 3 H 1S -0.00197 0.17931
38 2S -0.00092 0.08681 0.04225
39 3S -0.00007 0.00676 0.00335 0.00029
40 4PX -0.00008 0.00635 0.00304 0.00023 0.00026
41 4PY -0.00008 0.00635 0.00304 0.00023 0.00023
42 4PZ 0.00009 -0.00635 -0.00304 -0.00023 -0.00023
43 5PX -0.00002 0.00015 0.00008 0.00001 0.00002
44 5PY -0.00002 0.00015 0.00008 0.00001 0.00003
45 5PZ 0.00001 -0.00015 -0.00008 -0.00001 -0.00003
46 4 H 1S -0.00069 -0.01975 -0.01097 -0.00124 -0.00125
47 2S -0.00030 -0.01097 -0.00600 -0.00064 -0.00069
48 3S -0.00002 -0.00124 -0.00064 -0.00004 -0.00007
49 4PX -0.00003 -0.00125 -0.00069 -0.00007 -0.00003
50 4PY 0.00005 -0.00091 -0.00038 -0.00001 -0.00003
51 4PZ -0.00005 0.00091 0.00038 0.00001 0.00003
52 5PX -0.00003 0.00197 0.00092 0.00007 0.00009
53 5PY 0.00002 -0.00069 -0.00030 -0.00002 -0.00005
54 5PZ -0.00002 0.00069 0.00030 0.00002 0.00005
55 5 H 1S -0.00069 -0.01975 -0.01097 -0.00124 0.00091
56 2S -0.00030 -0.01097 -0.00600 -0.00064 0.00038
57 3S -0.00002 -0.00124 -0.00064 -0.00004 0.00001
58 4PX 0.00005 -0.00091 -0.00038 -0.00001 -0.00009
59 4PY -0.00003 -0.00125 -0.00069 -0.00007 0.00003
60 4PZ -0.00005 0.00091 0.00038 0.00001 0.00011
61 5PX 0.00002 -0.00069 -0.00030 -0.00002 -0.00005
62 5PY -0.00003 0.00197 0.00092 0.00007 0.00008
63 5PZ -0.00002 0.00069 0.00030 0.00002 0.00003
41 42 43 44 45
41 4PY 0.00026
42 4PZ -0.00023 0.00026
43 5PX 0.00003 -0.00003 0.00004
44 5PY 0.00002 -0.00003 0.00004 0.00004
45 5PZ -0.00003 0.00002 -0.00004 -0.00004 0.00004
46 4 H 1S 0.00091 -0.00091 0.00197 0.00069 -0.00069
47 2S 0.00038 -0.00038 0.00092 0.00030 -0.00030
48 3S 0.00001 -0.00001 0.00007 0.00002 -0.00002
49 4PX 0.00003 -0.00003 0.00009 0.00005 -0.00005
50 4PY -0.00009 0.00011 -0.00008 -0.00005 0.00003
51 4PZ 0.00011 -0.00009 0.00008 0.00003 -0.00005
52 5PX 0.00008 -0.00008 0.00001 0.00002 -0.00002
53 5PY -0.00005 0.00003 -0.00002 -0.00002 0.00003
54 5PZ 0.00003 -0.00005 0.00002 0.00003 -0.00002
55 5 H 1S -0.00125 -0.00091 0.00069 0.00197 -0.00069
56 2S -0.00069 -0.00038 0.00030 0.00092 -0.00030
57 3S -0.00007 -0.00001 0.00002 0.00007 -0.00002
58 4PX -0.00003 0.00011 -0.00005 -0.00008 0.00003
59 4PY -0.00003 -0.00003 0.00005 0.00009 -0.00005
60 4PZ 0.00003 -0.00009 0.00003 0.00008 -0.00005
61 5PX -0.00005 0.00003 -0.00002 -0.00002 0.00003
62 5PY 0.00009 -0.00008 0.00002 0.00001 -0.00002
63 5PZ 0.00005 -0.00005 0.00003 0.00002 -0.00002
46 47 48 49 50
46 4 H 1S 0.17931
47 2S 0.08681 0.04225
48 3S 0.00676 0.00335 0.00029
49 4PX 0.00635 0.00304 0.00023 0.00026
50 4PY -0.00635 -0.00304 -0.00023 -0.00023 0.00026
51 4PZ 0.00635 0.00304 0.00023 0.00023 -0.00023
52 5PX 0.00015 0.00008 0.00001 0.00002 -0.00003
53 5PY -0.00015 -0.00008 -0.00001 -0.00003 0.00002
54 5PZ 0.00015 0.00008 0.00001 0.00003 -0.00003
55 5 H 1S -0.01975 -0.01097 -0.00124 0.00091 -0.00091
56 2S -0.01097 -0.00600 -0.00064 0.00038 -0.00038
57 3S -0.00124 -0.00064 -0.00004 0.00001 -0.00001
58 4PX -0.00091 -0.00038 -0.00001 -0.00009 0.00011
59 4PY 0.00091 0.00038 0.00001 0.00011 -0.00009
60 4PZ -0.00125 -0.00069 -0.00007 0.00003 -0.00003
61 5PX -0.00069 -0.00030 -0.00002 -0.00005 0.00003
62 5PY 0.00069 0.00030 0.00002 0.00003 -0.00005
63 5PZ 0.00197 0.00092 0.00007 0.00008 -0.00008
51 52 53 54 55
51 4PZ 0.00026
52 5PX 0.00003 0.00004
53 5PY -0.00003 -0.00004 0.00004
54 5PZ 0.00002 0.00004 -0.00004 0.00004
55 5 H 1S -0.00125 0.00069 -0.00069 0.00197 0.17931
56 2S -0.00069 0.00030 -0.00030 0.00092 0.08681
57 3S -0.00007 0.00002 -0.00002 0.00007 0.00676
58 4PX -0.00003 -0.00005 0.00003 -0.00008 -0.00635
59 4PY 0.00003 0.00003 -0.00005 0.00008 0.00635
60 4PZ -0.00003 0.00005 -0.00005 0.00009 0.00635
61 5PX -0.00005 -0.00002 0.00003 -0.00002 -0.00015
62 5PY 0.00005 0.00003 -0.00002 0.00002 0.00015
63 5PZ 0.00009 0.00002 -0.00002 0.00001 0.00015
56 57 58 59 60
56 2S 0.04225
57 3S 0.00335 0.00029
58 4PX -0.00304 -0.00023 0.00026
59 4PY 0.00304 0.00023 -0.00023 0.00026
60 4PZ 0.00304 0.00023 -0.00023 0.00023 0.00026
61 5PX -0.00008 -0.00001 0.00002 -0.00003 -0.00003
62 5PY 0.00008 0.00001 -0.00003 0.00002 0.00003
63 5PZ 0.00008 0.00001 -0.00003 0.00003 0.00002
61 62 63
61 5PX 0.00004
62 5PY -0.00004 0.00004
63 5PZ -0.00004 0.00004 0.00004
Beta Density Matrix:
1 2 3 4 5
1 1 Si 1S 1.07479
2 2S -0.28899 1.11826
3 3S 0.01366 -0.05338 0.16736
4 4S 0.01065 -0.04531 0.06643 0.02690
5 5S -0.00628 0.02827 -0.00711 -0.00339 0.00092
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00961 -0.03897 0.07059 0.02838 -0.00339
29 2S 0.00529 -0.02135 0.03154 0.01277 -0.00161
30 3S 0.00127 -0.00568 0.00162 0.00076 -0.00019
31 4PX -0.00056 0.00236 -0.00406 -0.00164 0.00020
32 4PY -0.00056 0.00236 -0.00406 -0.00164 0.00020
33 4PZ -0.00056 0.00236 -0.00406 -0.00164 0.00020
34 5PX -0.00062 0.00254 -0.00200 -0.00084 0.00013
35 5PY -0.00062 0.00254 -0.00200 -0.00084 0.00013
36 5PZ -0.00062 0.00254 -0.00200 -0.00084 0.00013
37 3 H 1S 0.00961 -0.03897 0.07059 0.02838 -0.00339
38 2S 0.00529 -0.02135 0.03154 0.01277 -0.00161
39 3S 0.00127 -0.00568 0.00162 0.00076 -0.00019
40 4PX 0.00056 -0.00236 0.00406 0.00164 -0.00020
41 4PY 0.00056 -0.00236 0.00406 0.00164 -0.00020
42 4PZ -0.00056 0.00236 -0.00406 -0.00164 0.00020
43 5PX 0.00062 -0.00254 0.00200 0.00084 -0.00013
44 5PY 0.00062 -0.00254 0.00200 0.00084 -0.00013
45 5PZ -0.00062 0.00254 -0.00200 -0.00084 0.00013
46 4 H 1S 0.00961 -0.03897 0.07059 0.02838 -0.00339
47 2S 0.00529 -0.02135 0.03154 0.01277 -0.00161
48 3S 0.00127 -0.00568 0.00162 0.00076 -0.00019
49 4PX 0.00056 -0.00236 0.00406 0.00164 -0.00020
50 4PY -0.00056 0.00236 -0.00406 -0.00164 0.00020
51 4PZ 0.00056 -0.00236 0.00406 0.00164 -0.00020
52 5PX 0.00062 -0.00254 0.00200 0.00084 -0.00013
53 5PY -0.00062 0.00254 -0.00200 -0.00084 0.00013
54 5PZ 0.00062 -0.00254 0.00200 0.00084 -0.00013
55 5 H 1S 0.00961 -0.03897 0.07059 0.02838 -0.00339
56 2S 0.00529 -0.02135 0.03154 0.01277 -0.00161
57 3S 0.00127 -0.00568 0.00162 0.00076 -0.00019
58 4PX -0.00056 0.00236 -0.00406 -0.00164 0.00020
59 4PY 0.00056 -0.00236 0.00406 0.00164 -0.00020
60 4PZ 0.00056 -0.00236 0.00406 0.00164 -0.00020
61 5PX -0.00062 0.00254 -0.00200 -0.00084 0.00013
62 5PY 0.00062 -0.00254 0.00200 0.00084 -0.00013
63 5PZ 0.00062 -0.00254 0.00200 0.00084 -0.00013
6 7 8 9 10
6 6PX 1.01391
7 6PY 0.00000 1.01391
8 6PZ 0.00000 0.00000 1.01391
9 7PX -0.03263 0.00000 0.00000 0.11220
10 7PY 0.00000 -0.03263 0.00000 0.00000 0.11220
11 7PZ 0.00000 0.00000 -0.03263 0.00000 0.00000
12 8PX -0.02512 0.00000 0.00000 0.06632 0.00000
13 8PY 0.00000 -0.02512 0.00000 0.00000 0.06632
14 8PZ 0.00000 0.00000 -0.02512 0.00000 0.00000
15 9PX 0.00356 0.00000 0.00000 -0.00398 0.00000
16 9PY 0.00000 0.00356 0.00000 0.00000 -0.00398
17 9PZ 0.00000 0.00000 0.00356 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 -0.01370 0.00000 0.00000 0.03066
20 10D-1 -0.01370 0.00000 0.00000 0.03066 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 -0.01370 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 -0.00090 0.00000 0.00000 0.00630
25 11D-1 -0.00090 0.00000 0.00000 0.00630 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 -0.00090 0.00000 0.00000
28 2 H 1S -0.03448 -0.03448 -0.03448 0.07460 0.07460
29 2S -0.02445 -0.02445 -0.02445 0.03650 0.03650
30 3S -0.00329 -0.00329 -0.00329 0.00296 0.00296
31 4PX 0.00030 0.00103 0.00103 -0.00123 -0.00285
32 4PY 0.00103 0.00030 0.00103 -0.00285 -0.00123
33 4PZ 0.00103 0.00103 0.00030 -0.00285 -0.00285
34 5PX 0.00141 0.00154 0.00154 -0.00026 0.00072
35 5PY 0.00154 0.00141 0.00154 0.00072 -0.00026
36 5PZ 0.00154 0.00154 0.00141 0.00072 0.00072
37 3 H 1S 0.03448 0.03448 -0.03448 -0.07460 -0.07460
38 2S 0.02445 0.02445 -0.02445 -0.03650 -0.03650
39 3S 0.00329 0.00329 -0.00329 -0.00296 -0.00296
40 4PX 0.00030 0.00103 -0.00103 -0.00123 -0.00285
41 4PY 0.00103 0.00030 -0.00103 -0.00285 -0.00123
42 4PZ -0.00103 -0.00103 0.00030 0.00285 0.00285
43 5PX 0.00141 0.00154 -0.00154 -0.00026 0.00072
44 5PY 0.00154 0.00141 -0.00154 0.00072 -0.00026
45 5PZ -0.00154 -0.00154 0.00141 -0.00072 -0.00072
46 4 H 1S 0.03448 -0.03448 0.03448 -0.07460 0.07460
47 2S 0.02445 -0.02445 0.02445 -0.03650 0.03650
48 3S 0.00329 -0.00329 0.00329 -0.00296 0.00296
49 4PX 0.00030 -0.00103 0.00103 -0.00123 0.00285
50 4PY -0.00103 0.00030 -0.00103 0.00285 -0.00123
51 4PZ 0.00103 -0.00103 0.00030 -0.00285 0.00285
52 5PX 0.00141 -0.00154 0.00154 -0.00026 -0.00072
53 5PY -0.00154 0.00141 -0.00154 -0.00072 -0.00026
54 5PZ 0.00154 -0.00154 0.00141 0.00072 -0.00072
55 5 H 1S -0.03448 0.03448 0.03448 0.07460 -0.07460
56 2S -0.02445 0.02445 0.02445 0.03650 -0.03650
57 3S -0.00329 0.00329 0.00329 0.00296 -0.00296
58 4PX 0.00030 -0.00103 -0.00103 -0.00123 0.00285
59 4PY -0.00103 0.00030 0.00103 0.00285 -0.00123
60 4PZ -0.00103 0.00103 0.00030 0.00285 -0.00285
61 5PX 0.00141 -0.00154 -0.00154 -0.00026 -0.00072
62 5PY -0.00154 0.00141 0.00154 -0.00072 -0.00026
63 5PZ -0.00154 0.00154 0.00141 -0.00072 0.00072
11 12 13 14 15
11 7PZ 0.11220
12 8PX 0.00000 0.03924
13 8PY 0.00000 0.00000 0.03924
14 8PZ 0.06632 0.00000 0.00000 0.03924
15 9PX 0.00000 -0.00237 0.00000 0.00000 0.00015
16 9PY 0.00000 0.00000 -0.00237 0.00000 0.00000
17 9PZ -0.00398 0.00000 0.00000 -0.00237 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.01815 0.00000 0.00000
20 10D-1 0.00000 0.01815 0.00000 0.00000 -0.00110
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.03066 0.00000 0.00000 0.01815 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00372 0.00000 0.00000
25 11D-1 0.00000 0.00372 0.00000 0.00000 -0.00022
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00630 0.00000 0.00000 0.00372 0.00000
28 2 H 1S 0.07460 0.04417 0.04417 0.04417 -0.00268
29 2S 0.03650 0.02165 0.02165 0.02165 -0.00133
30 3S 0.00296 0.00176 0.00176 0.00176 -0.00011
31 4PX -0.00285 -0.00073 -0.00169 -0.00169 0.00004
32 4PY -0.00285 -0.00169 -0.00073 -0.00169 0.00010
33 4PZ -0.00123 -0.00169 -0.00169 -0.00073 0.00010
34 5PX 0.00072 -0.00016 0.00041 0.00041 0.00001
35 5PY 0.00072 0.00041 -0.00016 0.00041 -0.00002
36 5PZ -0.00026 0.00041 0.00041 -0.00016 -0.00002
37 3 H 1S 0.07460 -0.04417 -0.04417 0.04417 0.00268
38 2S 0.03650 -0.02165 -0.02165 0.02165 0.00133
39 3S 0.00296 -0.00176 -0.00176 0.00176 0.00011
40 4PX 0.00285 -0.00073 -0.00169 0.00169 0.00004
41 4PY 0.00285 -0.00169 -0.00073 0.00169 0.00010
42 4PZ -0.00123 0.00169 0.00169 -0.00073 -0.00010
43 5PX -0.00072 -0.00016 0.00041 -0.00041 0.00001
44 5PY -0.00072 0.00041 -0.00016 -0.00041 -0.00002
45 5PZ -0.00026 -0.00041 -0.00041 -0.00016 0.00002
46 4 H 1S -0.07460 -0.04417 0.04417 -0.04417 0.00268
47 2S -0.03650 -0.02165 0.02165 -0.02165 0.00133
48 3S -0.00296 -0.00176 0.00176 -0.00176 0.00011
49 4PX -0.00285 -0.00073 0.00169 -0.00169 0.00004
50 4PY 0.00285 0.00169 -0.00073 0.00169 -0.00010
51 4PZ -0.00123 -0.00169 0.00169 -0.00073 0.00010
52 5PX 0.00072 -0.00016 -0.00041 0.00041 0.00001
53 5PY -0.00072 -0.00041 -0.00016 -0.00041 0.00002
54 5PZ -0.00026 0.00041 -0.00041 -0.00016 -0.00002
55 5 H 1S -0.07460 0.04417 -0.04417 -0.04417 -0.00268
56 2S -0.03650 0.02165 -0.02165 -0.02165 -0.00133
57 3S -0.00296 0.00176 -0.00176 -0.00176 -0.00011
58 4PX 0.00285 -0.00073 0.00169 0.00169 0.00004
59 4PY -0.00285 0.00169 -0.00073 -0.00169 -0.00010
60 4PZ -0.00123 0.00169 -0.00169 -0.00073 -0.00010
61 5PX -0.00072 -0.00016 -0.00041 -0.00041 0.00001
62 5PY 0.00072 -0.00041 -0.00016 0.00041 0.00002
63 5PZ -0.00026 -0.00041 0.00041 -0.00016 0.00002
16 17 18 19 20
16 9PY 0.00015
17 9PZ 0.00000 0.00015
18 10D 0 0.00000 0.00000 0.00000
19 10D+1 -0.00110 0.00000 0.00000 0.00840
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00840
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 -0.00110 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 -0.00022 0.00000 0.00000 0.00172 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00172
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 -0.00022 0.00000 0.00000 0.00000
28 2 H 1S -0.00268 -0.00268 0.00000 0.02045 0.02045
29 2S -0.00133 -0.00133 0.00000 0.01004 0.01004
30 3S -0.00011 -0.00011 0.00000 0.00082 0.00082
31 4PX 0.00010 0.00010 0.00000 -0.00078 -0.00034
32 4PY 0.00004 0.00010 0.00000 -0.00034 -0.00078
33 4PZ 0.00010 0.00004 0.00000 -0.00078 -0.00078
34 5PX -0.00002 -0.00002 0.00000 0.00019 -0.00008
35 5PY 0.00001 -0.00002 0.00000 -0.00008 0.00019
36 5PZ -0.00002 0.00001 0.00000 0.00019 0.00019
37 3 H 1S 0.00268 -0.00268 0.00000 -0.02045 -0.02045
38 2S 0.00133 -0.00133 0.00000 -0.01004 -0.01004
39 3S 0.00011 -0.00011 0.00000 -0.00082 -0.00082
40 4PX 0.00010 -0.00010 0.00000 -0.00078 -0.00034
41 4PY 0.00004 -0.00010 0.00000 -0.00034 -0.00078
42 4PZ -0.00010 0.00004 0.00000 0.00078 0.00078
43 5PX -0.00002 0.00002 0.00000 0.00019 -0.00008
44 5PY 0.00001 0.00002 0.00000 -0.00008 0.00019
45 5PZ 0.00002 0.00001 0.00000 -0.00019 -0.00019
46 4 H 1S -0.00268 0.00268 0.00000 0.02045 -0.02045
47 2S -0.00133 0.00133 0.00000 0.01004 -0.01004
48 3S -0.00011 0.00011 0.00000 0.00082 -0.00082
49 4PX -0.00010 0.00010 0.00000 0.00078 -0.00034
50 4PY 0.00004 -0.00010 0.00000 -0.00034 0.00078
51 4PZ -0.00010 0.00004 0.00000 0.00078 -0.00078
52 5PX 0.00002 -0.00002 0.00000 -0.00019 -0.00008
53 5PY 0.00001 0.00002 0.00000 -0.00008 -0.00019
54 5PZ 0.00002 0.00001 0.00000 -0.00019 0.00019
55 5 H 1S 0.00268 0.00268 0.00000 -0.02045 0.02045
56 2S 0.00133 0.00133 0.00000 -0.01004 0.01004
57 3S 0.00011 0.00011 0.00000 -0.00082 0.00082
58 4PX -0.00010 -0.00010 0.00000 0.00078 -0.00034
59 4PY 0.00004 0.00010 0.00000 -0.00034 0.00078
60 4PZ 0.00010 0.00004 0.00000 -0.00078 0.00078
61 5PX 0.00002 0.00002 0.00000 -0.00019 -0.00008
62 5PY 0.00001 -0.00002 0.00000 -0.00008 -0.00019
63 5PZ -0.00002 0.00001 0.00000 0.00019 -0.00019
21 22 23 24 25
21 10D+2 0.00000
22 10D-2 0.00000 0.00840
23 11D 0 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00036
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00036
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00172 0.00000 0.00000 0.00000
28 2 H 1S 0.00000 0.02045 0.00000 0.00418 0.00418
29 2S 0.00000 0.01004 0.00000 0.00204 0.00204
30 3S 0.00000 0.00082 0.00000 0.00016 0.00016
31 4PX 0.00000 -0.00078 0.00000 -0.00016 -0.00007
32 4PY 0.00000 -0.00078 0.00000 -0.00007 -0.00016
33 4PZ 0.00000 -0.00034 0.00000 -0.00016 -0.00016
34 5PX 0.00000 0.00019 0.00000 0.00004 -0.00001
35 5PY 0.00000 0.00019 0.00000 -0.00001 0.00004
36 5PZ 0.00000 -0.00008 0.00000 0.00004 0.00004
37 3 H 1S 0.00000 0.02045 0.00000 -0.00418 -0.00418
38 2S 0.00000 0.01004 0.00000 -0.00204 -0.00204
39 3S 0.00000 0.00082 0.00000 -0.00016 -0.00016
40 4PX 0.00000 0.00078 0.00000 -0.00016 -0.00007
41 4PY 0.00000 0.00078 0.00000 -0.00007 -0.00016
42 4PZ 0.00000 -0.00034 0.00000 0.00016 0.00016
43 5PX 0.00000 -0.00019 0.00000 0.00004 -0.00001
44 5PY 0.00000 -0.00019 0.00000 -0.00001 0.00004
45 5PZ 0.00000 -0.00008 0.00000 -0.00004 -0.00004
46 4 H 1S 0.00000 -0.02045 0.00000 0.00418 -0.00418
47 2S 0.00000 -0.01004 0.00000 0.00204 -0.00204
48 3S 0.00000 -0.00082 0.00000 0.00016 -0.00016
49 4PX 0.00000 -0.00078 0.00000 0.00016 -0.00007
50 4PY 0.00000 0.00078 0.00000 -0.00007 0.00016
51 4PZ 0.00000 -0.00034 0.00000 0.00016 -0.00016
52 5PX 0.00000 0.00019 0.00000 -0.00004 -0.00001
53 5PY 0.00000 -0.00019 0.00000 -0.00001 -0.00004
54 5PZ 0.00000 -0.00008 0.00000 -0.00004 0.00004
55 5 H 1S 0.00000 -0.02045 0.00000 -0.00418 0.00418
56 2S 0.00000 -0.01004 0.00000 -0.00204 0.00204
57 3S 0.00000 -0.00082 0.00000 -0.00016 0.00016
58 4PX 0.00000 0.00078 0.00000 0.00016 -0.00007
59 4PY 0.00000 -0.00078 0.00000 -0.00007 0.00016
60 4PZ 0.00000 -0.00034 0.00000 -0.00016 0.00016
61 5PX 0.00000 -0.00019 0.00000 -0.00004 -0.00001
62 5PY 0.00000 0.00019 0.00000 -0.00001 -0.00004
63 5PZ 0.00000 -0.00008 0.00000 0.00004 -0.00004
26 27 28 29 30
26 11D+2 0.00000
27 11D-2 0.00000 0.00036
28 2 H 1S 0.00000 0.00418 0.17931
29 2S 0.00000 0.00204 0.08681 0.04225
30 3S 0.00000 0.00016 0.00676 0.00335 0.00029
31 4PX 0.00000 -0.00016 -0.00635 -0.00304 -0.00023
32 4PY 0.00000 -0.00016 -0.00635 -0.00304 -0.00023
33 4PZ 0.00000 -0.00007 -0.00635 -0.00304 -0.00023
34 5PX 0.00000 0.00004 -0.00015 -0.00008 -0.00001
35 5PY 0.00000 0.00004 -0.00015 -0.00008 -0.00001
36 5PZ 0.00000 -0.00001 -0.00015 -0.00008 -0.00001
37 3 H 1S 0.00000 0.00418 -0.01975 -0.01097 -0.00124
38 2S 0.00000 0.00204 -0.01097 -0.00600 -0.00064
39 3S 0.00000 0.00016 -0.00124 -0.00064 -0.00004
40 4PX 0.00000 0.00016 0.00091 0.00038 0.00001
41 4PY 0.00000 0.00016 0.00091 0.00038 0.00001
42 4PZ 0.00000 -0.00007 0.00125 0.00069 0.00007
43 5PX 0.00000 -0.00004 0.00069 0.00030 0.00002
44 5PY 0.00000 -0.00004 0.00069 0.00030 0.00002
45 5PZ 0.00000 -0.00001 -0.00197 -0.00092 -0.00007
46 4 H 1S 0.00000 -0.00418 -0.01975 -0.01097 -0.00124
47 2S 0.00000 -0.00204 -0.01097 -0.00600 -0.00064
48 3S 0.00000 -0.00016 -0.00124 -0.00064 -0.00004
49 4PX 0.00000 -0.00016 0.00091 0.00038 0.00001
50 4PY 0.00000 0.00016 0.00125 0.00069 0.00007
51 4PZ 0.00000 -0.00007 0.00091 0.00038 0.00001
52 5PX 0.00000 0.00004 0.00069 0.00030 0.00002
53 5PY 0.00000 -0.00004 -0.00197 -0.00092 -0.00007
54 5PZ 0.00000 -0.00001 0.00069 0.00030 0.00002
55 5 H 1S 0.00000 -0.00418 -0.01975 -0.01097 -0.00124
56 2S 0.00000 -0.00204 -0.01097 -0.00600 -0.00064
57 3S 0.00000 -0.00016 -0.00124 -0.00064 -0.00004
58 4PX 0.00000 0.00016 0.00125 0.00069 0.00007
59 4PY 0.00000 -0.00016 0.00091 0.00038 0.00001
60 4PZ 0.00000 -0.00007 0.00091 0.00038 0.00001
61 5PX 0.00000 -0.00004 -0.00197 -0.00092 -0.00007
62 5PY 0.00000 0.00004 0.00069 0.00030 0.00002
63 5PZ 0.00000 -0.00001 0.00069 0.00030 0.00002
31 32 33 34 35
31 4PX 0.00026
32 4PY 0.00023 0.00026
33 4PZ 0.00023 0.00023 0.00026
34 5PX 0.00002 0.00003 0.00003 0.00004
35 5PY 0.00003 0.00002 0.00003 0.00004 0.00004
36 5PZ 0.00003 0.00003 0.00002 0.00004 0.00004
37 3 H 1S -0.00091 -0.00091 0.00125 -0.00069 -0.00069
38 2S -0.00038 -0.00038 0.00069 -0.00030 -0.00030
39 3S -0.00001 -0.00001 0.00007 -0.00002 -0.00002
40 4PX -0.00009 -0.00011 -0.00003 -0.00005 -0.00003
41 4PY -0.00011 -0.00009 -0.00003 -0.00003 -0.00005
42 4PZ 0.00003 0.00003 -0.00003 0.00005 0.00005
43 5PX -0.00005 -0.00003 -0.00005 -0.00002 -0.00003
44 5PY -0.00003 -0.00005 -0.00005 -0.00003 -0.00002
45 5PZ 0.00008 0.00008 0.00009 0.00002 0.00002
46 4 H 1S -0.00091 0.00125 -0.00091 -0.00069 -0.00197
47 2S -0.00038 0.00069 -0.00038 -0.00030 -0.00092
48 3S -0.00001 0.00007 -0.00001 -0.00002 -0.00007
49 4PX -0.00009 -0.00003 -0.00011 -0.00005 -0.00008
50 4PY 0.00003 -0.00003 0.00003 0.00005 0.00009
51 4PZ -0.00011 -0.00003 -0.00009 -0.00003 -0.00008
52 5PX -0.00005 -0.00005 -0.00003 -0.00002 -0.00002
53 5PY 0.00008 0.00009 0.00008 0.00002 0.00001
54 5PZ -0.00003 -0.00005 -0.00005 -0.00003 -0.00002
55 5 H 1S 0.00125 -0.00091 -0.00091 -0.00197 -0.00069
56 2S 0.00069 -0.00038 -0.00038 -0.00092 -0.00030
57 3S 0.00007 -0.00001 -0.00001 -0.00007 -0.00002
58 4PX -0.00003 0.00003 0.00003 0.00009 0.00005
59 4PY -0.00003 -0.00009 -0.00011 -0.00008 -0.00005
60 4PZ -0.00003 -0.00011 -0.00009 -0.00008 -0.00003
61 5PX 0.00009 0.00008 0.00008 0.00001 0.00002
62 5PY -0.00005 -0.00005 -0.00003 -0.00002 -0.00002
63 5PZ -0.00005 -0.00003 -0.00005 -0.00002 -0.00003
36 37 38 39 40
36 5PZ 0.00004
37 3 H 1S -0.00197 0.17931
38 2S -0.00092 0.08681 0.04225
39 3S -0.00007 0.00676 0.00335 0.00029
40 4PX -0.00008 0.00635 0.00304 0.00023 0.00026
41 4PY -0.00008 0.00635 0.00304 0.00023 0.00023
42 4PZ 0.00009 -0.00635 -0.00304 -0.00023 -0.00023
43 5PX -0.00002 0.00015 0.00008 0.00001 0.00002
44 5PY -0.00002 0.00015 0.00008 0.00001 0.00003
45 5PZ 0.00001 -0.00015 -0.00008 -0.00001 -0.00003
46 4 H 1S -0.00069 -0.01975 -0.01097 -0.00124 -0.00125
47 2S -0.00030 -0.01097 -0.00600 -0.00064 -0.00069
48 3S -0.00002 -0.00124 -0.00064 -0.00004 -0.00007
49 4PX -0.00003 -0.00125 -0.00069 -0.00007 -0.00003
50 4PY 0.00005 -0.00091 -0.00038 -0.00001 -0.00003
51 4PZ -0.00005 0.00091 0.00038 0.00001 0.00003
52 5PX -0.00003 0.00197 0.00092 0.00007 0.00009
53 5PY 0.00002 -0.00069 -0.00030 -0.00002 -0.00005
54 5PZ -0.00002 0.00069 0.00030 0.00002 0.00005
55 5 H 1S -0.00069 -0.01975 -0.01097 -0.00124 0.00091
56 2S -0.00030 -0.01097 -0.00600 -0.00064 0.00038
57 3S -0.00002 -0.00124 -0.00064 -0.00004 0.00001
58 4PX 0.00005 -0.00091 -0.00038 -0.00001 -0.00009
59 4PY -0.00003 -0.00125 -0.00069 -0.00007 0.00003
60 4PZ -0.00005 0.00091 0.00038 0.00001 0.00011
61 5PX 0.00002 -0.00069 -0.00030 -0.00002 -0.00005
62 5PY -0.00003 0.00197 0.00092 0.00007 0.00008
63 5PZ -0.00002 0.00069 0.00030 0.00002 0.00003
41 42 43 44 45
41 4PY 0.00026
42 4PZ -0.00023 0.00026
43 5PX 0.00003 -0.00003 0.00004
44 5PY 0.00002 -0.00003 0.00004 0.00004
45 5PZ -0.00003 0.00002 -0.00004 -0.00004 0.00004
46 4 H 1S 0.00091 -0.00091 0.00197 0.00069 -0.00069
47 2S 0.00038 -0.00038 0.00092 0.00030 -0.00030
48 3S 0.00001 -0.00001 0.00007 0.00002 -0.00002
49 4PX 0.00003 -0.00003 0.00009 0.00005 -0.00005
50 4PY -0.00009 0.00011 -0.00008 -0.00005 0.00003
51 4PZ 0.00011 -0.00009 0.00008 0.00003 -0.00005
52 5PX 0.00008 -0.00008 0.00001 0.00002 -0.00002
53 5PY -0.00005 0.00003 -0.00002 -0.00002 0.00003
54 5PZ 0.00003 -0.00005 0.00002 0.00003 -0.00002
55 5 H 1S -0.00125 -0.00091 0.00069 0.00197 -0.00069
56 2S -0.00069 -0.00038 0.00030 0.00092 -0.00030
57 3S -0.00007 -0.00001 0.00002 0.00007 -0.00002
58 4PX -0.00003 0.00011 -0.00005 -0.00008 0.00003
59 4PY -0.00003 -0.00003 0.00005 0.00009 -0.00005
60 4PZ 0.00003 -0.00009 0.00003 0.00008 -0.00005
61 5PX -0.00005 0.00003 -0.00002 -0.00002 0.00003
62 5PY 0.00009 -0.00008 0.00002 0.00001 -0.00002
63 5PZ 0.00005 -0.00005 0.00003 0.00002 -0.00002
46 47 48 49 50
46 4 H 1S 0.17931
47 2S 0.08681 0.04225
48 3S 0.00676 0.00335 0.00029
49 4PX 0.00635 0.00304 0.00023 0.00026
50 4PY -0.00635 -0.00304 -0.00023 -0.00023 0.00026
51 4PZ 0.00635 0.00304 0.00023 0.00023 -0.00023
52 5PX 0.00015 0.00008 0.00001 0.00002 -0.00003
53 5PY -0.00015 -0.00008 -0.00001 -0.00003 0.00002
54 5PZ 0.00015 0.00008 0.00001 0.00003 -0.00003
55 5 H 1S -0.01975 -0.01097 -0.00124 0.00091 -0.00091
56 2S -0.01097 -0.00600 -0.00064 0.00038 -0.00038
57 3S -0.00124 -0.00064 -0.00004 0.00001 -0.00001
58 4PX -0.00091 -0.00038 -0.00001 -0.00009 0.00011
59 4PY 0.00091 0.00038 0.00001 0.00011 -0.00009
60 4PZ -0.00125 -0.00069 -0.00007 0.00003 -0.00003
61 5PX -0.00069 -0.00030 -0.00002 -0.00005 0.00003
62 5PY 0.00069 0.00030 0.00002 0.00003 -0.00005
63 5PZ 0.00197 0.00092 0.00007 0.00008 -0.00008
51 52 53 54 55
51 4PZ 0.00026
52 5PX 0.00003 0.00004
53 5PY -0.00003 -0.00004 0.00004
54 5PZ 0.00002 0.00004 -0.00004 0.00004
55 5 H 1S -0.00125 0.00069 -0.00069 0.00197 0.17931
56 2S -0.00069 0.00030 -0.00030 0.00092 0.08681
57 3S -0.00007 0.00002 -0.00002 0.00007 0.00676
58 4PX -0.00003 -0.00005 0.00003 -0.00008 -0.00635
59 4PY 0.00003 0.00003 -0.00005 0.00008 0.00635
60 4PZ -0.00003 0.00005 -0.00005 0.00009 0.00635
61 5PX -0.00005 -0.00002 0.00003 -0.00002 -0.00015
62 5PY 0.00005 0.00003 -0.00002 0.00002 0.00015
63 5PZ 0.00009 0.00002 -0.00002 0.00001 0.00015
56 57 58 59 60
56 2S 0.04225
57 3S 0.00335 0.00029
58 4PX -0.00304 -0.00023 0.00026
59 4PY 0.00304 0.00023 -0.00023 0.00026
60 4PZ 0.00304 0.00023 -0.00023 0.00023 0.00026
61 5PX -0.00008 -0.00001 0.00002 -0.00003 -0.00003
62 5PY 0.00008 0.00001 -0.00003 0.00002 0.00003
63 5PZ 0.00008 0.00001 -0.00003 0.00003 0.00002
61 62 63
61 5PX 0.00004
62 5PY -0.00004 0.00004
63 5PZ -0.00004 0.00004 0.00004
Full Mulliken population analysis:
1 2 3 4 5
1 1 Si 1S 2.14958
2 2S -0.15066 2.23651
3 3S -0.00079 -0.01977 0.33472
4 4S 0.00076 -0.02405 0.11338 0.05380
5 5S -0.00021 0.00730 -0.00770 -0.00562 0.00183
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00006 -0.00258 0.03709 0.01846 -0.00173
29 2S 0.00018 -0.00556 0.03134 0.01666 -0.00195
30 3S 0.00003 -0.00108 0.00134 0.00101 -0.00034
31 4PX 0.00000 -0.00013 0.00116 0.00027 -0.00001
32 4PY 0.00000 -0.00013 0.00116 0.00027 -0.00001
33 4PZ 0.00000 -0.00013 0.00116 0.00027 -0.00001
34 5PX 0.00002 -0.00072 0.00142 0.00050 -0.00003
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55 5 H 1S 0.00000 0.00001 0.00019 0.00000 0.00019
56 2S 0.00000 0.00004 0.00017 0.00000 0.00017
57 3S 0.00000 0.00000 0.00001 0.00000 0.00001
58 4PX 0.00000 0.00000 0.00001 0.00000 0.00001
59 4PY 0.00000 0.00000 0.00000 0.00001 0.00000
60 4PZ 0.00000 0.00000 0.00001 0.00000 0.00001
61 5PX 0.00000 0.00001 0.00001 0.00000 0.00002
62 5PY 0.00001 0.00000 0.00000 0.00001 0.00000
63 5PZ 0.00000 0.00001 0.00002 0.00000 0.00001
46 47 48 49 50
46 4 H 1S 0.35863
47 2S 0.11890 0.08451
48 3S 0.00411 0.00474 0.00058
49 4PX 0.00000 0.00000 0.00000 0.00052
50 4PY 0.00000 0.00000 0.00000 0.00000 0.00052
51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PX 0.00000 0.00000 0.00000 0.00002 0.00000
53 5PY 0.00000 0.00000 0.00000 0.00000 0.00002
54 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
55 5 H 1S -0.00025 -0.00195 -0.00042 0.00001 0.00001
56 2S -0.00195 -0.00335 -0.00055 0.00004 0.00004
57 3S -0.00042 -0.00055 -0.00006 0.00000 0.00000
58 4PX 0.00001 0.00004 0.00000 0.00000 0.00000
59 4PY 0.00001 0.00004 0.00000 0.00000 0.00000
60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
61 5PX 0.00019 0.00017 0.00001 0.00001 0.00001
62 5PY 0.00019 0.00017 0.00001 0.00001 0.00001
63 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 4PZ 0.00052
52 5PX 0.00000 0.00009
53 5PY 0.00000 0.00000 0.00009
54 5PZ 0.00002 0.00000 0.00000 0.00009
55 5 H 1S 0.00000 0.00019 0.00019 0.00000 0.35863
56 2S 0.00000 0.00017 0.00017 0.00000 0.11890
57 3S 0.00000 0.00001 0.00001 0.00000 0.00411
58 4PX 0.00000 0.00001 0.00001 0.00000 0.00000
59 4PY 0.00000 0.00001 0.00001 0.00000 0.00000
60 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000
61 5PX 0.00000 0.00001 0.00002 0.00000 0.00000
62 5PY 0.00000 0.00002 0.00001 0.00000 0.00000
63 5PZ 0.00001 0.00000 0.00000 0.00001 0.00000
56 57 58 59 60
56 2S 0.08451
57 3S 0.00474 0.00058
58 4PX 0.00000 0.00000 0.00052
59 4PY 0.00000 0.00000 0.00000 0.00052
60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00052
61 5PX 0.00000 0.00000 0.00002 0.00000 0.00000
62 5PY 0.00000 0.00000 0.00000 0.00002 0.00000
63 5PZ 0.00000 0.00000 0.00000 0.00000 0.00002
61 62 63
61 5PX 0.00009
62 5PY 0.00000 0.00009
63 5PZ 0.00000 0.00000 0.00009
Gross orbital populations:
Total Alpha Beta Spin
1 1 Si 1S 2.00008 1.00004 1.00004 0.00000
2 2S 2.00230 1.00115 1.00115 0.00000
3 3S 0.72997 0.36499 0.36499 0.00000
4 4S 0.29204 0.14602 0.14602 0.00000
5 5S -0.02098 -0.01049 -0.01049 0.00000
6 6PX 1.99230 0.99615 0.99615 0.00000
7 6PY 1.99230 0.99615 0.99615 0.00000
8 6PZ 1.99230 0.99615 0.99615 0.00000
9 7PX 0.49592 0.24796 0.24796 0.00000
10 7PY 0.49592 0.24796 0.24796 0.00000
11 7PZ 0.49592 0.24796 0.24796 0.00000
12 8PX 0.31420 0.15710 0.15710 0.00000
13 8PY 0.31420 0.15710 0.15710 0.00000
14 8PZ 0.31420 0.15710 0.15710 0.00000
15 9PX -0.00919 -0.00460 -0.00460 0.00000
16 9PY -0.00919 -0.00460 -0.00460 0.00000
17 9PZ -0.00919 -0.00460 -0.00460 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.07382 0.03691 0.03691 0.00000
20 10D-1 0.07382 0.03691 0.03691 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.07382 0.03691 0.03691 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.01280 0.00640 0.00640 0.00000
25 11D-1 0.01280 0.00640 0.00640 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.01280 0.00640 0.00640 0.00000
28 2 H 1S 0.73080 0.36540 0.36540 0.00000
29 2S 0.33284 0.16642 0.16642 0.00000
30 3S 0.00991 0.00495 0.00495 0.00000
31 4PX 0.00419 0.00210 0.00210 0.00000
32 4PY 0.00419 0.00210 0.00210 0.00000
33 4PZ 0.00419 0.00210 0.00210 0.00000
34 5PX 0.00105 0.00052 0.00052 0.00000
35 5PY 0.00105 0.00052 0.00052 0.00000
36 5PZ 0.00105 0.00052 0.00052 0.00000
37 3 H 1S 0.73080 0.36540 0.36540 0.00000
38 2S 0.33284 0.16642 0.16642 0.00000
39 3S 0.00991 0.00495 0.00495 0.00000
40 4PX 0.00419 0.00210 0.00210 0.00000
41 4PY 0.00419 0.00210 0.00210 0.00000
42 4PZ 0.00419 0.00210 0.00210 0.00000
43 5PX 0.00105 0.00052 0.00052 0.00000
44 5PY 0.00105 0.00052 0.00052 0.00000
45 5PZ 0.00105 0.00052 0.00052 0.00000
46 4 H 1S 0.73080 0.36540 0.36540 0.00000
47 2S 0.33284 0.16642 0.16642 0.00000
48 3S 0.00991 0.00495 0.00495 0.00000
49 4PX 0.00419 0.00210 0.00210 0.00000
50 4PY 0.00419 0.00210 0.00210 0.00000
51 4PZ 0.00419 0.00210 0.00210 0.00000
52 5PX 0.00105 0.00052 0.00052 0.00000
53 5PY 0.00105 0.00052 0.00052 0.00000
54 5PZ 0.00105 0.00052 0.00052 0.00000
55 5 H 1S 0.73080 0.36540 0.36540 0.00000
56 2S 0.33284 0.16642 0.16642 0.00000
57 3S 0.00991 0.00495 0.00495 0.00000
58 4PX 0.00419 0.00210 0.00210 0.00000
59 4PY 0.00419 0.00210 0.00210 0.00000
60 4PZ 0.00419 0.00210 0.00210 0.00000
61 5PX 0.00105 0.00052 0.00052 0.00000
62 5PY 0.00105 0.00052 0.00052 0.00000
63 5PZ 0.00105 0.00052 0.00052 0.00000
Condensed to atoms (all electrons):
1 2 3 4 5
1 Si 11.997817 0.411281 0.411281 0.411281 0.411281
2 H 0.411281 0.701130 -0.007716 -0.007716 -0.007716
3 H 0.411281 -0.007716 0.701130 -0.007716 -0.007716
4 H 0.411281 -0.007716 -0.007716 0.701130 -0.007716
5 H 0.411281 -0.007716 -0.007716 -0.007716 0.701130
Atomic-Atomic Spin Densities.
1 2 3 4 5
1 Si 0.000000 0.000000 0.000000 0.000000 0.000000
2 H 0.000000 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000 0.000000
4 H 0.000000 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 Si 0.357057 0.000000
2 H -0.089264 0.000000
3 H -0.089264 0.000000
4 H -0.089264 0.000000
5 H -0.089264 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>= 69.0026
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -16.8631 YY= -16.8631 ZZ= -16.8631
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= -1.4000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -43.5234 YYYY= -43.5234 ZZZZ= -43.5234 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -14.3201 XXZZ= -14.3201 YYZZ= -14.3201
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.130182261446D+01 E-N=-7.366220196091D+02 KE= 2.911756908893D+02
Symmetry A KE= 2.130841505847D+02
Symmetry B1 KE= 2.603051343487D+01
Symmetry B2 KE= 2.603051343487D+01
Symmetry B3 KE= 2.603051343487D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -68.784852 92.240618
2 (A1)--O -6.133170 13.239671
3 (T2)--O -4.239189 12.193449
4 (T2)--O -4.239189 12.193449
5 (T2)--O -4.239189 12.193449
6 (A1)--O -0.732592 1.061785
7 (T2)--O -0.484566 0.821807
8 (T2)--O -0.484566 0.821807
9 (T2)--O -0.484566 0.821807
10 (A1)--V 0.037228 0.096105
11 (T2)--V 0.060848 0.082946
12 (T2)--V 0.060848 0.082946
13 (T2)--V 0.060848 0.082946
14 (T2)--V 0.090806 0.140247
15 (T2)--V 0.090806 0.140247
16 (T2)--V 0.090806 0.140247
17 (A1)--V 0.166431 0.441583
18 (T2)--V 0.191593 0.486188
19 (T2)--V 0.191593 0.486188
20 (T2)--V 0.191593 0.486188
21 (E)--V 0.199781 0.279599
22 (E)--V 0.199781 0.279599
23 (A1)--V 0.289847 0.822440
24 (T2)--V 0.361119 0.555179
25 (T2)--V 0.361119 0.555179
26 (T2)--V 0.361119 0.555179
27 (T2)--V 0.381293 0.620999
28 (T2)--V 0.381293 0.620999
29 (T2)--V 0.381293 0.620999
30 (T1)--V 0.444206 0.507224
31 (T1)--V 0.444206 0.507224
32 (T1)--V 0.444206 0.507224
33 (E)--V 0.501812 0.666243
34 (E)--V 0.501812 0.666243
35 (T2)--V 0.581142 0.626063
36 (T2)--V 0.581142 0.626063
37 (T2)--V 0.581142 0.626063
38 (A1)--V 0.617826 0.849881
39 (T2)--V 0.660616 1.420394
40 (T2)--V 0.660616 1.420394
41 (T2)--V 0.660616 1.420394
42 (A1)--V 0.740471 1.933518
43 (E)--V 0.844861 1.166190
44 (E)--V 0.844861 1.166190
45 (T2)--V 0.986122 2.129505
46 (T2)--V 0.986122 2.129505
47 (T2)--V 0.986122 2.129505
48 (A1)--V 1.092526 1.668827
49 (T2)--V 1.363797 2.132759
50 (T2)--V 1.363797 2.132759
51 (T2)--V 1.363797 2.132759
52 (T1)--V 1.788728 2.125086
53 (T1)--V 1.788728 2.125086
54 (T1)--V 1.788728 2.125086
55 (T2)--V 1.998023 2.347746
56 (T2)--V 1.998023 2.347746
57 (T2)--V 1.998023 2.347746
58 (E)--V 2.140444 2.477537
59 (E)--V 2.140444 2.477537
60 (A1)--V 2.154056 2.949194
61 (T2)--V 2.304556 3.249898
62 (T2)--V 2.304556 3.249898
63 (T2)--V 2.304556 3.249898
Total kinetic energy from orbitals= 2.911756908893D+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
4 H(1) 0.00000 0.00000 0.00000 0.00000
5 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
5 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
5 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
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
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Fri Apr 5 17:24:48 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\H4Si1\LOOS\05-Apr-2
019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpri
nt\\G2\\0,1\Si\H,1,1.48241986\H,1,1.48241986,2,109.47122063\H,1,1.4824
1986,2,109.47122063,3,120.,0\H,1,1.48241986,2,109.47122063,3,-120.,0\\
Version=ES64L-G09RevD.01\State=1-A1\HF=-291.2432212\MP2=-291.3745667\M
P3=-291.399978\PUHF=-291.2432212\PMP2-0=-291.3745667\MP4SDQ=-291.40501
9\CCSD=-291.4059822\CCSD(T)=-291.4091512\RMSD=7.192e-09\PG=TD [O(Si1),
4C3(H1)]\\@
EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN.
THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE
OBTAINED THE SPECTRA SHOWN IN FIGURE 8.
A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969)
Job cpu time: 0 days 0 hours 1 minutes 3.1 seconds.
File lengths (MBytes): RWF= 104 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Fri Apr 5 17:24:48 2019.
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