loos/srDFT_G2
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
472a688d97
srDFT_G2/G09/Large_core/Molecules/avdz/Si2.out
Pierre-Francois Loos 2d8a5b1ed5 aug
2019-04-05 09:54:06 +02:00

2551 lines
158 KiB
Plaintext
Raw Blame History

Entering Gaussian System, Link 0=g09
Input=Si2.inp
Output=Si2.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-113546.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 113547.
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
4-Apr-2019
******************************************
%nproc=24
Will use up to 24 processors via shared memory.
%mem=100GB
-----------------------------------------
#p ROCCSD(T) 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=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Thu Apr 4 19:33:34 2019, MaxMem= 13421772800 cpu: 1.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 3
Si
Si 1 R
Variables:
R 2.27043
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2
IAtWgt= 28 28
AtmWgt= 27.9769284 27.9769284
NucSpn= 0 0
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000
AtZNuc= 14.0000000 14.0000000
Leave Link 101 at Thu Apr 4 19:33:34 2019, MaxMem= 13421772800 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 14 0 0.000000 0.000000 0.000000
2 14 0 0.000000 0.000000 2.270428
---------------------------------------------------------------------
Stoichiometry Si2(3)
Framework group D*H[C*(Si.Si)]
Deg. of freedom 1
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 14 0 0.000000 0.000000 1.135214
2 14 0 0.000000 0.000000 -1.135214
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 7.0086069 7.0086069
Leave Link 202 at Thu Apr 4 19:33:34 2019, MaxMem= 13421772800 cpu: 0.3
(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: 20 primitive shells out of 106 were deleted.
AO basis set (Overlap normalization):
Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 2.145243533872
0.7886000000D+05 0.2702091351D-03
0.1182000000D+05 0.2095396936D-02
0.2692000000D+04 0.1084122576D-01
0.7634000000D+03 0.4363783127D-01
0.2496000000D+03 0.1375247993D+00
0.9028000000D+02 0.3163244534D+00
0.3529000000D+02 0.4179629285D+00
0.1451000000D+02 0.2098882371D+00
0.4053000000D+01 0.1615411384D-01
Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 2.145243533872
0.2692000000D+04 -0.6381459875D-04
0.7634000000D+03 -0.2017358541D-03
0.2496000000D+03 -0.3736158831D-02
0.9028000000D+02 -0.1629459583D-01
0.3529000000D+02 -0.8316291647D-01
0.1451000000D+02 -0.4542923975D-01
0.4053000000D+01 0.5166796286D+00
0.1482000000D+01 0.5842349871D+00
Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 2.145243533872
0.2692000000D+04 -0.2564766326D-05
0.7634000000D+03 0.9059832756D-05
0.9028000000D+02 0.5287894452D-03
0.3529000000D+02 0.1972166806D-02
0.1451000000D+02 0.4312525404D-02
0.4053000000D+01 -0.6824649980D-01
0.1482000000D+01 -0.3481863201D+00
0.2517000000D+00 0.1169658641D+01
Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.145243533872
0.9243000000D-01 0.1000000000D+01
Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 2.145243533872
0.3320000000D-01 0.1000000000D+01
Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 2.145243533872
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 2.145243533872
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 2.145243533872
0.8768000000D-01 0.1000000000D+01
Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 2.145243533872
0.2500000000D-01 0.1000000000D+01
Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 2.145243533872
0.2750000000D+00 0.1000000000D+01
Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 2.145243533872
0.8230000000D-01 0.1000000000D+01
Atom Si2 Shell 12 S 9 bf 28 - 28 0.000000000000 0.000000000000 -2.145243533872
0.7886000000D+05 0.2702091351D-03
0.1182000000D+05 0.2095396936D-02
0.2692000000D+04 0.1084122576D-01
0.7634000000D+03 0.4363783127D-01
0.2496000000D+03 0.1375247993D+00
0.9028000000D+02 0.3163244534D+00
0.3529000000D+02 0.4179629285D+00
0.1451000000D+02 0.2098882371D+00
0.4053000000D+01 0.1615411384D-01
Atom Si2 Shell 13 S 8 bf 29 - 29 0.000000000000 0.000000000000 -2.145243533872
0.2692000000D+04 -0.6381459875D-04
0.7634000000D+03 -0.2017358541D-03
0.2496000000D+03 -0.3736158831D-02
0.9028000000D+02 -0.1629459583D-01
0.3529000000D+02 -0.8316291647D-01
0.1451000000D+02 -0.4542923975D-01
0.4053000000D+01 0.5166796286D+00
0.1482000000D+01 0.5842349871D+00
Atom Si2 Shell 14 S 8 bf 30 - 30 0.000000000000 0.000000000000 -2.145243533872
0.2692000000D+04 -0.2564766326D-05
0.7634000000D+03 0.9059832756D-05
0.9028000000D+02 0.5287894452D-03
0.3529000000D+02 0.1972166806D-02
0.1451000000D+02 0.4312525404D-02
0.4053000000D+01 -0.6824649980D-01
0.1482000000D+01 -0.3481863201D+00
0.2517000000D+00 0.1169658641D+01
Atom Si2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -2.145243533872
0.9243000000D-01 0.1000000000D+01
Atom Si2 Shell 16 S 1 bf 32 - 32 0.000000000000 0.000000000000 -2.145243533872
0.3320000000D-01 0.1000000000D+01
Atom Si2 Shell 17 P 6 bf 33 - 35 0.000000000000 0.000000000000 -2.145243533872
0.3159000000D+03 0.3948866915D-02
0.7442000000D+02 0.3004244620D-01
0.2348000000D+02 0.1279721966D+00
0.8488000000D+01 0.3227405721D+00
0.3217000000D+01 0.4587505918D+00
0.1229000000D+01 0.2686619932D+00
Atom Si2 Shell 18 P 6 bf 36 - 38 0.000000000000 0.000000000000 -2.145243533872
0.7442000000D+02 0.4294247736D-03
0.2348000000D+02 -0.1915009785D-02
0.8488000000D+01 0.1313176898D-02
0.3217000000D+01 -0.3749655624D-01
0.1229000000D+01 0.7285614267D-01
0.2964000000D+00 0.9672092266D+00
Atom Si2 Shell 19 P 1 bf 39 - 41 0.000000000000 0.000000000000 -2.145243533872
0.8768000000D-01 0.1000000000D+01
Atom Si2 Shell 20 P 1 bf 42 - 44 0.000000000000 0.000000000000 -2.145243533872
0.2500000000D-01 0.1000000000D+01
Atom Si2 Shell 21 D 1 bf 45 - 49 0.000000000000 0.000000000000 -2.145243533872
0.2750000000D+00 0.1000000000D+01
Atom Si2 Shell 22 D 1 bf 50 - 54 0.000000000000 0.000000000000 -2.145243533872
0.8230000000D-01 0.1000000000D+01
There are 15 symmetry adapted cartesian basis functions of AG symmetry.
There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
There are 6 symmetry adapted cartesian basis functions of B2G symmetry.
There are 6 symmetry adapted cartesian basis functions of B3G symmetry.
There are 2 symmetry adapted cartesian basis functions of AU symmetry.
There are 15 symmetry adapted cartesian basis functions of B1U symmetry.
There are 6 symmetry adapted cartesian basis functions of B2U symmetry.
There are 6 symmetry adapted cartesian basis functions of B3U symmetry.
There are 13 symmetry adapted basis functions of AG symmetry.
There are 2 symmetry adapted basis functions of B1G symmetry.
There are 6 symmetry adapted basis functions of B2G symmetry.
There are 6 symmetry adapted basis functions of B3G symmetry.
There are 2 symmetry adapted basis functions of AU symmetry.
There are 13 symmetry adapted basis functions of B1U symmetry.
There are 6 symmetry adapted basis functions of B2U symmetry.
There are 6 symmetry adapted basis functions of B3U symmetry.
54 basis functions, 162 primitive gaussians, 58 cartesian basis functions
15 alpha electrons 13 beta electrons
nuclear repulsion energy 45.6824591020 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= 2 NActive= 2 NUniq= 1 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 Thu Apr 4 19:33:34 2019, MaxMem= 13421772800 cpu: 1.1
(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= 54 RedAO= T EigKep= 1.24D-03 NBF= 13 2 6 6 2 13 6 6
NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6
Leave Link 302 at Thu Apr 4 19:33:34 2019, MaxMem= 13421772800 cpu: 3.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Apr 4 19:33:34 2019, MaxMem= 13421772800 cpu: 0.6
(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= -577.064681963725
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU)
(PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU)
Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU)
(PIG) (PIG) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU)
(DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG)
(SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (DLTG) (DLTG)
(DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGU)
The electronic state of the initial guess is 3-SGG.
Leave Link 401 at Thu Apr 4 19:33:34 2019, MaxMem= 13421772800 cpu: 3.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2011596.
IVT= 30698 IEndB= 30698 NGot= 13421772800 MDV= 13421440317
LenX= 13421440317 LenY= 13421436512
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= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -577.739282452271
DIIS: error= 2.26D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -577.739282452271 IErMin= 1 ErrMin= 2.26D-02
ErrMax= 2.26D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-02 BMatP= 3.94D-02
IDIUse=3 WtCom= 7.74D-01 WtEn= 2.26D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.143 Goal= None Shift= 0.000
GapD= 0.143 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=4.32D-03 MaxDP=4.54D-02 OVMax= 5.49D-02
Cycle 2 Pass 1 IDiag 1:
E= -577.748937921263 Delta-E= -0.009655468992 Rises=F Damp=T
DIIS: error= 1.17D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -577.748937921263 IErMin= 2 ErrMin= 1.17D-02
ErrMax= 1.17D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-02 BMatP= 3.94D-02
IDIUse=3 WtCom= 8.83D-01 WtEn= 1.17D-01
Coeff-Com: -0.102D+01 0.202D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.898D+00 0.190D+01
Gap= 0.130 Goal= None Shift= 0.000
RMSDP=3.04D-03 MaxDP=3.65D-02 DE=-9.66D-03 OVMax= 2.61D-02
Cycle 3 Pass 1 IDiag 1:
E= -577.759938290577 Delta-E= -0.011000369314 Rises=F Damp=F
DIIS: error= 3.55D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -577.759938290577 IErMin= 3 ErrMin= 3.55D-03
ErrMax= 3.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-04 BMatP= 1.03D-02
IDIUse=3 WtCom= 9.65D-01 WtEn= 3.55D-02
Coeff-Com: -0.498D+00 0.956D+00 0.542D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.481D+00 0.922D+00 0.559D+00
Gap= 0.131 Goal= None Shift= 0.000
RMSDP=4.26D-04 MaxDP=3.94D-03 DE=-1.10D-02 OVMax= 1.64D-02
Cycle 4 Pass 1 IDiag 1:
E= -577.760586685818 Delta-E= -0.000648395241 Rises=F Damp=F
DIIS: error= 1.72D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -577.760586685818 IErMin= 4 ErrMin= 1.72D-03
ErrMax= 1.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-05 BMatP= 3.31D-04
IDIUse=3 WtCom= 9.83D-01 WtEn= 1.72D-02
Coeff-Com: -0.326D-01 0.568D-01-0.791D+00 0.177D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.320D-01 0.558D-01-0.777D+00 0.175D+01
Gap= 0.131 Goal= None Shift= 0.000
RMSDP=4.26D-04 MaxDP=5.21D-03 DE=-6.48D-04 OVMax= 1.29D-02
Cycle 5 Pass 1 IDiag 1:
E= -577.760799865839 Delta-E= -0.000213180022 Rises=F Damp=F
DIIS: error= 2.29D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -577.760799865839 IErMin= 5 ErrMin= 2.29D-04
ErrMax= 2.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-06 BMatP= 7.97D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.29D-03
Coeff-Com: 0.248D-01-0.470D-01-0.181D-01-0.137D+00 0.118D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.247D-01-0.469D-01-0.181D-01-0.137D+00 0.118D+01
Gap= 0.131 Goal= None Shift= 0.000
RMSDP=9.00D-05 MaxDP=1.02D-03 DE=-2.13D-04 OVMax= 2.67D-03
Cycle 6 Pass 1 IDiag 1:
E= -577.760804995290 Delta-E= -0.000005129450 Rises=F Damp=F
DIIS: error= 7.48D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -577.760804995290 IErMin= 6 ErrMin= 7.48D-05
ErrMax= 7.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-07 BMatP= 1.59D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.435D-02-0.809D-02 0.316D-01-0.245D-01-0.489D-01 0.105D+01
Coeff: 0.435D-02-0.809D-02 0.316D-01-0.245D-01-0.489D-01 0.105D+01
Gap= 0.131 Goal= None Shift= 0.000
RMSDP=2.00D-05 MaxDP=2.30D-04 DE=-5.13D-06 OVMax= 6.16D-04
Cycle 7 Pass 1 IDiag 1:
E= -577.760805445065 Delta-E= -0.000000449775 Rises=F Damp=F
DIIS: error= 1.75D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -577.760805445065 IErMin= 7 ErrMin= 1.75D-05
ErrMax= 1.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-09 BMatP= 1.61D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.654D-03-0.129D-02 0.410D-03 0.125D-01-0.478D-01 0.474D-01
Coeff-Com: 0.988D+00
Coeff: 0.654D-03-0.129D-02 0.410D-03 0.125D-01-0.478D-01 0.474D-01
Coeff: 0.988D+00
Gap= 0.131 Goal= None Shift= 0.000
RMSDP=4.84D-06 MaxDP=8.11D-05 DE=-4.50D-07 OVMax= 1.35D-04
Cycle 8 Pass 1 IDiag 1:
E= -577.760805469590 Delta-E= -0.000000024525 Rises=F Damp=F
DIIS: error= 4.82D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -577.760805469590 IErMin= 8 ErrMin= 4.82D-06
ErrMax= 4.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-10 BMatP= 7.55D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.238D-03 0.383D-03-0.553D-02 0.916D-02-0.694D-02-0.137D+00
Coeff-Com: 0.138D+00 0.100D+01
Coeff: -0.238D-03 0.383D-03-0.553D-02 0.916D-02-0.694D-02-0.137D+00
Coeff: 0.138D+00 0.100D+01
Gap= 0.131 Goal= None Shift= 0.000
RMSDP=2.01D-06 MaxDP=2.56D-05 DE=-2.45D-08 OVMax= 5.00D-05
Cycle 9 Pass 1 IDiag 1:
E= -577.760805472366 Delta-E= -0.000000002776 Rises=F Damp=F
DIIS: error= 9.20D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -577.760805472366 IErMin= 9 ErrMin= 9.20D-07
ErrMax= 9.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-11 BMatP= 6.35D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.104D-03 0.218D-03 0.952D-03-0.236D-02 0.236D-02 0.197D-01
Coeff-Com: -0.622D-01-0.167D+00 0.121D+01
Coeff: -0.104D-03 0.218D-03 0.952D-03-0.236D-02 0.236D-02 0.197D-01
Coeff: -0.622D-01-0.167D+00 0.121D+01
Gap= 0.131 Goal= None Shift= 0.000
RMSDP=3.54D-07 MaxDP=3.50D-06 DE=-2.78D-09 OVMax= 9.72D-06
Cycle 10 Pass 1 IDiag 1:
E= -577.760805472446 Delta-E= -0.000000000080 Rises=F Damp=F
DIIS: error= 4.02D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -577.760805472446 IErMin=10 ErrMin= 4.02D-07
ErrMax= 4.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-12 BMatP= 2.08D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.144D-04 0.259D-04-0.129D-03 0.229D-03-0.540D-03-0.174D-02
Coeff-Com: 0.141D-01 0.162D-01-0.268D+00 0.124D+01
Coeff: -0.144D-04 0.259D-04-0.129D-03 0.229D-03-0.540D-03-0.174D-02
Coeff: 0.141D-01 0.162D-01-0.268D+00 0.124D+01
Gap= 0.131 Goal= None Shift= 0.000
RMSDP=7.37D-08 MaxDP=7.57D-07 DE=-7.97D-11 OVMax= 3.00D-06
Cycle 11 Pass 1 IDiag 1:
E= -577.760805472456 Delta-E= -0.000000000010 Rises=F Damp=F
DIIS: error= 4.79D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -577.760805472456 IErMin=11 ErrMin= 4.79D-08
ErrMax= 4.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-14 BMatP= 3.98D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.131D-05-0.264D-05-0.438D-05 0.214D-04-0.389D-04-0.171D-03
Coeff-Com: -0.297D-03 0.185D-02 0.585D-02-0.230D+00 0.122D+01
Coeff: 0.131D-05-0.264D-05-0.438D-05 0.214D-04-0.389D-04-0.171D-03
Coeff: -0.297D-03 0.185D-02 0.585D-02-0.230D+00 0.122D+01
Gap= 0.131 Goal= None Shift= 0.000
RMSDP=1.08D-08 MaxDP=1.10D-07 DE=-1.00D-11 OVMax= 4.43D-07
Cycle 12 Pass 1 IDiag 1:
E= -577.760805472456 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 4.22D-09 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -577.760805472456 IErMin=12 ErrMin= 4.22D-09
ErrMax= 4.22D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-16 BMatP= 5.78D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.320D-06-0.545D-06 0.541D-05-0.887D-05 0.173D-04 0.128D-03
Coeff-Com: -0.337D-03-0.983D-03 0.622D-02 0.196D-01-0.248D+00 0.122D+01
Coeff: 0.320D-06-0.545D-06 0.541D-05-0.887D-05 0.173D-04 0.128D-03
Coeff: -0.337D-03-0.983D-03 0.622D-02 0.196D-01-0.248D+00 0.122D+01
Gap= 0.131 Goal= None Shift= 0.000
RMSDP=2.26D-09 MaxDP=3.59D-08 DE=-4.55D-13 OVMax= 2.98D-08
SCF Done: E(ROHF) = -577.760805472 A.U. after 12 cycles
NFock= 12 Conv=0.23D-08 -V/T= 2.0002
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
<L.S>= 0.000000000000E+00
KE= 5.776617536030D+02 PE=-1.470113665139D+03 EE= 2.690086469613D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0000, after 2.0000
Leave Link 502 at Thu Apr 4 19:33:35 2019, MaxMem= 13421772800 cpu: 12.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 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>= 1.0000 <S**2>= 2.0000 S= 1.0000
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 2.58D-04
Largest core mixing into a valence orbital is 1.48D-04
Largest valence mixing into a core orbital is 2.70D-04
Largest core mixing into a valence orbital is 1.59D-04
Range of M.O.s used for correlation: 11 54
NBasis= 54 NAE= 15 NBE= 13 NFC= 10 NFV= 0
NROrb= 44 NOA= 5 NOB= 3 NVA= 39 NVB= 41
**** Warning!!: The largest alpha MO coefficient is 0.11880363D+02
**** Warning!!: The largest beta MO coefficient is 0.11879870D+02
Singles contribution to E2= -0.1912234615D-02
Leave Link 801 at Thu Apr 4 19:33:35 2019, MaxMem= 13421772800 cpu: 4.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 5 LenV= 13421529180
LASXX= 25106 LTotXX= 25106 LenRXX= 52852
LTotAB= 27746 MaxLAS= 209660 LenRXY= 0
NonZer= 77958 LenScr= 720896 LnRSAI= 209660
LnScr1= 720896 LExtra= 0 Total= 1704304
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=1 Pass 1: I= 1 to 5.
(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= 3 LenV= 13421529180
LASXX= 15946 LTotXX= 15946 LenRXX= 29731
LTotAB= 13785 MaxLAS= 125796 LenRXY= 0
NonZer= 45677 LenScr= 720896 LnRSAI= 125796
LnScr1= 720896 LExtra= 0 Total= 1597319
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=2 Pass 1: I= 1 to 3.
(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 = 0.2408831490D-01 E2= -0.2789760277D-01
alpha-beta T2 = 0.7186669430D-01 E2= -0.1017815382D+00
beta-beta T2 = 0.2973428773D-02 E2= -0.4404017303D-02
ANorm= 0.1049354449D+01
E2 = -0.1359953928D+00 EUMP2 = -0.57789680086530D+03
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
E(PUHF)= -0.57776080547D+03 E(PMP2)= -0.57789680087D+03
Leave Link 804 at Thu Apr 4 19:33:35 2019, MaxMem= 13421772800 cpu: 5.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
Frozen-core window: NFC= 10 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1930757.
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= 1485 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= 44
NAB= 15 NAA= 10 NBB= 3.
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
MP4(R+Q)= 0.33113536D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 7.3488228D-02 conv= 1.00D-05.
RLE energy= -0.1307310074
E3= -0.27661741D-01 EROMP3= -0.57792446261D+03
E4(SDQ)= -0.40913439D-02 ROMP4(SDQ)= -0.57792855395D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.13051544 E(Corr)= -577.89132091
NORM(A)= 0.10451293D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 3.5796022D-01 conv= 1.00D-05.
RLE energy= -0.1395414295
DE(Corr)= -0.15744826 E(CORR)= -577.91825373 Delta=-2.69D-02
NORM(A)= 0.10516978D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 2.7747005D-01 conv= 1.00D-05.
RLE energy= -0.1483111265
DE(Corr)= -0.15972883 E(CORR)= -577.92053431 Delta=-2.28D-03
NORM(A)= 0.10596691D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 1.9156990D-01 conv= 1.00D-05.
RLE energy= -0.1683159018
DE(Corr)= -0.16232668 E(CORR)= -577.92313216 Delta=-2.60D-03
NORM(A)= 0.10816367D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 9.8685187D-03 conv= 1.00D-05.
RLE energy= -0.1705817112
DE(Corr)= -0.16794343 E(CORR)= -577.92874890 Delta=-5.62D-03
NORM(A)= 0.10845392D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 2.7450043D-02 conv= 1.00D-05.
RLE energy= -0.1677392360
DE(Corr)= -0.16854634 E(CORR)= -577.92935181 Delta=-6.03D-04
NORM(A)= 0.10810818D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 1.2865051D-03 conv= 1.00D-05.
RLE energy= -0.1678320303
DE(Corr)= -0.16779620 E(CORR)= -577.92860167 Delta= 7.50D-04
NORM(A)= 0.10812271D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 3.8427149D-04 conv= 1.00D-05.
RLE energy= -0.1678250693
DE(Corr)= -0.16782554 E(CORR)= -577.92863101 Delta=-2.93D-05
NORM(A)= 0.10812201D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 1.2595042D-04 conv= 1.00D-05.
RLE energy= -0.1678222757
DE(Corr)= -0.16782302 E(CORR)= -577.92862849 Delta= 2.51D-06
NORM(A)= 0.10812166D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 4.7596576D-05 conv= 1.00D-05.
RLE energy= -0.1678220956
DE(Corr)= -0.16782226 E(CORR)= -577.92862773 Delta= 7.66D-07
NORM(A)= 0.10812159D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 1.9134291D-05 conv= 1.00D-05.
RLE energy= -0.1678221725
DE(Corr)= -0.16782209 E(CORR)= -577.92862756 Delta= 1.66D-07
NORM(A)= 0.10812161D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 5.8323441D-06 conv= 1.00D-05.
RLE energy= -0.1678221818
DE(Corr)= -0.16782217 E(CORR)= -577.92862764 Delta=-7.45D-08
NORM(A)= 0.10812162D+01
CI/CC converged in 12 iterations to DelEn=-7.45D-08 Conv= 1.00D-07 ErrA1= 5.83D-06 Conv= 1.00D-05
Largest amplitude= 7.87D-02
Time for triples= 2139.99 seconds.
T4(CCSD)= -0.82815797D-02
T5(CCSD)= 0.64322817D-04
CCSD(T)= -0.57793684489D+03
Discarding MO integrals.
Leave Link 913 at Thu Apr 4 19:35:18 2019, MaxMem= 13421772800 cpu: 2378.9
(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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
(PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
Virtual (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGG) (PIG)
(PIG) (SGU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU)
(DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG)
(SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG)
(DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGU)
The electronic state is 3-SGG.
Alpha occ. eigenvalues -- -68.81261 -68.81261 -6.15700 -6.15679 -4.26143
Alpha occ. eigenvalues -- -4.26143 -4.26132 -4.26132 -4.25574 -4.25480
Alpha occ. eigenvalues -- -0.72712 -0.49639 -0.31168 -0.31168 -0.30817
Alpha virt. eigenvalues -- 0.00956 0.00956 0.04489 0.06826 0.06995
Alpha virt. eigenvalues -- 0.06995 0.07934 0.10283 0.10283 0.15018
Alpha virt. eigenvalues -- 0.16363 0.16363 0.19431 0.23716 0.23716
Alpha virt. eigenvalues -- 0.27094 0.27094 0.27732 0.35847 0.35847
Alpha virt. eigenvalues -- 0.37303 0.51867 0.51867 0.55662 0.58056
Alpha virt. eigenvalues -- 0.61452 0.61452 0.62654 0.62728 0.62728
Alpha virt. eigenvalues -- 0.65267 0.65267 0.72099 0.72099 0.78299
Alpha virt. eigenvalues -- 0.85445 0.85445 0.95622 1.18094
Molecular Orbital Coefficients:
1 2 3 4 5
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O
Eigenvalues -- -68.81261 -68.81261 -6.15700 -6.15679 -4.26143
1 1 Si 1S 0.70771 0.70771 -0.18722 -0.18710 -0.00079
2 2S -0.00222 -0.00216 0.73052 0.73189 0.00300
3 3S 0.00047 0.00072 0.02303 0.02831 -0.00099
4 4S -0.00036 -0.00172 -0.01131 -0.04221 -0.00112
5 5S 0.00010 -0.00021 0.00285 -0.00245 0.00070
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 -0.00003 -0.00002 -0.00244 -0.00229 0.70313
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 -0.00003 -0.00078 -0.00143 0.01299
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 0.00001 0.00097 0.00053 0.02190 -0.00239
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 -0.00001 0.00004 -0.00032 0.00041 0.00015
18 10D 0 -0.00002 -0.00002 -0.00040 -0.00027 -0.00056
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 -0.00001 -0.00029 -0.00045 -0.00640 0.00109
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 Si 1S 0.70771 -0.70771 -0.18722 0.18710 -0.00079
29 2S -0.00222 0.00216 0.73052 -0.73189 0.00300
30 3S 0.00047 -0.00072 0.02303 -0.02831 -0.00099
31 4S -0.00036 0.00172 -0.01131 0.04221 -0.00112
32 5S 0.00010 0.00021 0.00285 0.00245 0.00070
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
35 6PZ 0.00003 -0.00002 0.00244 -0.00229 -0.70313
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 7PZ 0.00000 -0.00003 0.00078 -0.00143 -0.01299
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
41 8PZ -0.00001 0.00097 -0.00053 0.02190 0.00239
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
44 9PZ 0.00001 0.00004 0.00032 0.00041 -0.00015
45 10D 0 -0.00002 0.00002 -0.00040 0.00027 -0.00056
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 -0.00001 0.00029 -0.00045 0.00640 0.00109
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--O
Eigenvalues -- -4.26143 -4.26132 -4.26132 -4.25574 -4.25480
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00068
2 2S 0.00000 0.00000 0.00000 0.00000 0.00255
3 3S 0.00000 0.00000 0.00000 0.00000 -0.00097
4 4S 0.00000 0.00000 0.00000 0.00000 0.00207
5 5S 0.00000 0.00000 0.00000 0.00000 0.00580
6 6PX 0.00000 0.70297 0.70294 0.00000 0.00000
7 6PY 0.70297 0.00000 0.00000 0.70294 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.70357
9 7PX 0.00000 0.01444 0.01481 0.00000 0.00000
10 7PY 0.01444 0.00000 0.00000 0.01481 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.01329
12 8PX 0.00000 -0.00274 -0.00511 0.00000 0.00000
13 8PY -0.00274 0.00000 0.00000 -0.00511 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00449
15 9PX 0.00000 0.00076 0.00085 0.00000 0.00000
16 9PY 0.00076 0.00000 0.00000 0.00085 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00120
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.00084
19 10D+1 0.00000 -0.00003 -0.00047 0.00000 0.00000
20 10D-1 -0.00003 0.00000 0.00000 -0.00047 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 0.00096
24 11D+1 0.00000 0.00001 0.00181 0.00000 0.00000
25 11D-1 0.00001 0.00000 0.00000 0.00181 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 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00068
29 2S 0.00000 0.00000 0.00000 0.00000 -0.00255
30 3S 0.00000 0.00000 0.00000 0.00000 0.00097
31 4S 0.00000 0.00000 0.00000 0.00000 -0.00207
32 5S 0.00000 0.00000 0.00000 0.00000 -0.00580
33 6PX 0.00000 0.70297 -0.70294 0.00000 0.00000
34 6PY 0.70297 0.00000 0.00000 -0.70294 0.00000
35 6PZ 0.00000 0.00000 0.00000 0.00000 0.70357
36 7PX 0.00000 0.01444 -0.01481 0.00000 0.00000
37 7PY 0.01444 0.00000 0.00000 -0.01481 0.00000
38 7PZ 0.00000 0.00000 0.00000 0.00000 0.01329
39 8PX 0.00000 -0.00274 0.00511 0.00000 0.00000
40 8PY -0.00274 0.00000 0.00000 0.00511 0.00000
41 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00449
42 9PX 0.00000 0.00076 -0.00085 0.00000 0.00000
43 9PY 0.00076 0.00000 0.00000 -0.00085 0.00000
44 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00120
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00084
46 10D+1 0.00000 0.00003 -0.00047 0.00000 0.00000
47 10D-1 0.00003 0.00000 0.00000 -0.00047 0.00000
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00000 0.00000 0.00000 0.00000 -0.00096
51 11D+1 0.00000 -0.00001 0.00181 0.00000 0.00000
52 11D-1 -0.00001 0.00000 0.00000 0.00181 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O
Eigenvalues -- -0.72712 -0.49639 -0.31168 -0.31168 -0.30817
1 1 Si 1S 0.04538 0.04641 0.01208 0.00000 0.00000
2 2S -0.18593 -0.18821 -0.04923 0.00000 0.00000
3 3S 0.34205 0.37005 0.10261 0.00000 0.00000
4 4S 0.26710 0.39254 0.22387 0.00000 0.00000
5 5S -0.00160 -0.02601 0.05291 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.13878
7 6PY 0.00000 0.00000 0.00000 -0.13878 0.00000
8 6PZ 0.05754 -0.05290 -0.16179 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.31328
10 7PY 0.00000 0.00000 0.00000 0.31328 0.00000
11 7PZ -0.11302 0.12256 0.37414 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.33577
13 8PY 0.00000 0.00000 0.00000 0.33577 0.00000
14 8PZ -0.04299 0.09848 0.31827 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.01744
16 9PY 0.00000 0.00000 0.00000 0.01744 0.00000
17 9PZ 0.00791 0.01361 0.01763 0.00000 0.00000
18 10D 0 0.03952 -0.01675 -0.04673 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.07295
20 10D-1 0.00000 0.00000 0.00000 -0.07295 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 0.00382 -0.00124 -0.02298 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.04447
25 11D-1 0.00000 0.00000 0.00000 -0.04447 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 Si 1S 0.04538 -0.04641 0.01208 0.00000 0.00000
29 2S -0.18593 0.18821 -0.04923 0.00000 0.00000
30 3S 0.34205 -0.37005 0.10261 0.00000 0.00000
31 4S 0.26710 -0.39254 0.22387 0.00000 0.00000
32 5S -0.00160 0.02601 0.05291 0.00000 0.00000
33 6PX 0.00000 0.00000 0.00000 0.00000 -0.13878
34 6PY 0.00000 0.00000 0.00000 -0.13878 0.00000
35 6PZ -0.05754 -0.05290 0.16179 0.00000 0.00000
36 7PX 0.00000 0.00000 0.00000 0.00000 0.31328
37 7PY 0.00000 0.00000 0.00000 0.31328 0.00000
38 7PZ 0.11302 0.12256 -0.37414 0.00000 0.00000
39 8PX 0.00000 0.00000 0.00000 0.00000 0.33577
40 8PY 0.00000 0.00000 0.00000 0.33577 0.00000
41 8PZ 0.04299 0.09848 -0.31827 0.00000 0.00000
42 9PX 0.00000 0.00000 0.00000 0.00000 0.01744
43 9PY 0.00000 0.00000 0.00000 0.01744 0.00000
44 9PZ -0.00791 0.01361 -0.01763 0.00000 0.00000
45 10D 0 0.03952 0.01675 -0.04673 0.00000 0.00000
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.07295
47 10D-1 0.00000 0.00000 0.00000 0.07295 0.00000
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00382 0.00124 -0.02298 0.00000 0.00000
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.04447
52 11D-1 0.00000 0.00000 0.00000 0.04447 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
(PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V
Eigenvalues -- 0.00956 0.00956 0.04489 0.06826 0.06995
1 1 Si 1S 0.00000 0.00000 0.00878 0.00000 0.00000
2 2S 0.00000 0.00000 -0.05082 0.00000 0.00000
3 3S 0.00000 0.00000 0.04401 0.00000 0.00000
4 4S 0.00000 0.00000 0.55306 0.00000 0.00000
5 5S 0.00000 0.00000 4.47461 0.00000 0.00000
6 6PX 0.00000 -0.11188 0.00000 0.03653 0.00000
7 6PY -0.11188 0.00000 0.00000 0.00000 0.03653
8 6PZ 0.00000 0.00000 0.00693 0.00000 0.00000
9 7PX 0.00000 0.25134 0.00000 -0.05690 0.00000
10 7PY 0.25134 0.00000 0.00000 0.00000 -0.05690
11 7PZ 0.00000 0.00000 0.00380 0.00000 0.00000
12 8PX 0.00000 0.42826 0.00000 -0.36833 0.00000
13 8PY 0.42826 0.00000 0.00000 0.00000 -0.36833
14 8PZ 0.00000 0.00000 -0.79123 0.00000 0.00000
15 9PX 0.00000 0.77141 0.00000 0.67418 0.00000
16 9PY 0.77141 0.00000 0.00000 0.00000 0.67418
17 9PZ 0.00000 0.00000 -2.04752 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.01470 0.00000 0.00000
19 10D+1 0.00000 0.03458 0.00000 0.02916 0.00000
20 10D-1 0.03458 0.00000 0.00000 0.00000 0.02916
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 0.28367 0.00000 0.00000
24 11D+1 0.00000 -0.03297 0.00000 0.02552 0.00000
25 11D-1 -0.03297 0.00000 0.00000 0.00000 0.02552
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 Si 1S 0.00000 0.00000 -0.00878 0.00000 0.00000
29 2S 0.00000 0.00000 0.05082 0.00000 0.00000
30 3S 0.00000 0.00000 -0.04401 0.00000 0.00000
31 4S 0.00000 0.00000 -0.55306 0.00000 0.00000
32 5S 0.00000 0.00000 -4.47461 0.00000 0.00000
33 6PX 0.00000 0.11188 0.00000 0.03653 0.00000
34 6PY 0.11188 0.00000 0.00000 0.00000 0.03653
35 6PZ 0.00000 0.00000 0.00693 0.00000 0.00000
36 7PX 0.00000 -0.25134 0.00000 -0.05690 0.00000
37 7PY -0.25134 0.00000 0.00000 0.00000 -0.05690
38 7PZ 0.00000 0.00000 0.00380 0.00000 0.00000
39 8PX 0.00000 -0.42826 0.00000 -0.36833 0.00000
40 8PY -0.42826 0.00000 0.00000 0.00000 -0.36833
41 8PZ 0.00000 0.00000 -0.79123 0.00000 0.00000
42 9PX 0.00000 -0.77141 0.00000 0.67418 0.00000
43 9PY -0.77141 0.00000 0.00000 0.00000 0.67418
44 9PZ 0.00000 0.00000 -2.04752 0.00000 0.00000
45 10D 0 0.00000 0.00000 0.01470 0.00000 0.00000
46 10D+1 0.00000 0.03458 0.00000 -0.02916 0.00000
47 10D-1 0.03458 0.00000 0.00000 0.00000 -0.02916
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00000 0.00000 -0.28367 0.00000 0.00000
51 11D+1 0.00000 -0.03297 0.00000 -0.02552 0.00000
52 11D-1 -0.03297 0.00000 0.00000 0.00000 -0.02552
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
(SGG)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V
Eigenvalues -- 0.06995 0.07934 0.10283 0.10283 0.15018
1 1 Si 1S -0.01187 0.00231 0.00000 0.00000 -0.02147
2 2S 0.09171 -0.01765 0.00000 0.00000 0.06673
3 3S -0.00799 0.00161 0.00000 0.00000 -0.22731
4 4S -0.98113 0.40535 0.00000 0.00000 0.13537
5 5S 1.12063 0.06238 0.00000 0.00000 9.00643
6 6PX 0.00000 0.00000 0.08817 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.08817 0.00000
8 6PZ 0.02501 0.02408 0.00000 0.00000 -0.04675
9 7PX 0.00000 0.00000 -0.17966 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 -0.17966 0.00000
11 7PZ -0.04185 -0.05363 0.00000 0.00000 0.16500
12 8PX 0.00000 0.00000 -0.52794 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 -0.52794 0.00000
14 8PZ -0.21769 -0.17817 0.00000 0.00000 -1.55166
15 9PX 0.00000 0.00000 1.77255 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 1.77255 0.00000
17 9PZ 0.26860 1.41533 0.00000 0.00000 -2.60587
18 10D 0 -0.01440 0.05820 0.00000 0.00000 0.07736
19 10D+1 0.00000 0.00000 0.00874 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00874 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 -0.00685 -0.14594 0.00000 0.00000 0.70747
24 11D+1 0.00000 0.00000 -0.21264 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 -0.21264 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 Si 1S -0.01187 0.00231 0.00000 0.00000 0.02147
29 2S 0.09171 -0.01765 0.00000 0.00000 -0.06673
30 3S -0.00799 0.00161 0.00000 0.00000 0.22731
31 4S -0.98113 0.40535 0.00000 0.00000 -0.13537
32 5S 1.12063 0.06238 0.00000 0.00000 -9.00643
33 6PX 0.00000 0.00000 -0.08817 0.00000 0.00000
34 6PY 0.00000 0.00000 0.00000 -0.08817 0.00000
35 6PZ -0.02501 -0.02408 0.00000 0.00000 -0.04675
36 7PX 0.00000 0.00000 0.17966 0.00000 0.00000
37 7PY 0.00000 0.00000 0.00000 0.17966 0.00000
38 7PZ 0.04185 0.05363 0.00000 0.00000 0.16500
39 8PX 0.00000 0.00000 0.52794 0.00000 0.00000
40 8PY 0.00000 0.00000 0.00000 0.52794 0.00000
41 8PZ 0.21769 0.17817 0.00000 0.00000 -1.55166
42 9PX 0.00000 0.00000 -1.77255 0.00000 0.00000
43 9PY 0.00000 0.00000 0.00000 -1.77255 0.00000
44 9PZ -0.26860 -1.41533 0.00000 0.00000 -2.60587
45 10D 0 -0.01440 0.05820 0.00000 0.00000 -0.07736
46 10D+1 0.00000 0.00000 0.00874 0.00000 0.00000
47 10D-1 0.00000 0.00000 0.00000 0.00874 0.00000
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 -0.00685 -0.14594 0.00000 0.00000 -0.70747
51 11D+1 0.00000 0.00000 -0.21264 0.00000 0.00000
52 11D-1 0.00000 0.00000 0.00000 -0.21264 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
(DLTG)-- (DLTG)-- (SGU)--V (PIU)--V (PIU)--V
Eigenvalues -- 0.16363 0.16363 0.19431 0.23716 0.23716
1 1 Si 1S 0.00000 0.00000 0.00610 0.00000 0.00000
2 2S 0.00000 0.00000 0.00993 0.00000 0.00000
3 3S 0.00000 0.00000 0.12642 0.00000 0.00000
4 4S 0.00000 0.00000 -0.70409 0.00000 0.00000
5 5S 0.00000 0.00000 3.78494 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.02193
7 6PY 0.00000 0.00000 0.00000 -0.02193 0.00000
8 6PZ 0.00000 0.00000 0.08637 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.03059
10 7PY 0.00000 0.00000 0.00000 0.03059 0.00000
11 7PZ 0.00000 0.00000 -0.17957 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.45201
13 8PY 0.00000 0.00000 0.00000 0.45201 0.00000
14 8PZ 0.00000 0.00000 -0.74903 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.16563
16 9PY 0.00000 0.00000 0.00000 -0.16563 0.00000
17 9PZ 0.00000 0.00000 -0.83759 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.05861 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.07530
20 10D-1 0.00000 0.00000 0.00000 0.07530 0.00000
21 10D+2 0.04549 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.04549 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -0.37677 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.65018
25 11D-1 0.00000 0.00000 0.00000 0.65018 0.00000
26 11D+2 0.56030 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.56030 0.00000 0.00000 0.00000
28 2 Si 1S 0.00000 0.00000 -0.00610 0.00000 0.00000
29 2S 0.00000 0.00000 -0.00993 0.00000 0.00000
30 3S 0.00000 0.00000 -0.12642 0.00000 0.00000
31 4S 0.00000 0.00000 0.70409 0.00000 0.00000
32 5S 0.00000 0.00000 -3.78494 0.00000 0.00000
33 6PX 0.00000 0.00000 0.00000 0.00000 -0.02193
34 6PY 0.00000 0.00000 0.00000 -0.02193 0.00000
35 6PZ 0.00000 0.00000 0.08637 0.00000 0.00000
36 7PX 0.00000 0.00000 0.00000 0.00000 0.03059
37 7PY 0.00000 0.00000 0.00000 0.03059 0.00000
38 7PZ 0.00000 0.00000 -0.17957 0.00000 0.00000
39 8PX 0.00000 0.00000 0.00000 0.00000 0.45201
40 8PY 0.00000 0.00000 0.00000 0.45201 0.00000
41 8PZ 0.00000 0.00000 -0.74903 0.00000 0.00000
42 9PX 0.00000 0.00000 0.00000 0.00000 -0.16563
43 9PY 0.00000 0.00000 0.00000 -0.16563 0.00000
44 9PZ 0.00000 0.00000 -0.83759 0.00000 0.00000
45 10D 0 0.00000 0.00000 0.05861 0.00000 0.00000
46 10D+1 0.00000 0.00000 0.00000 0.00000 -0.07530
47 10D-1 0.00000 0.00000 0.00000 -0.07530 0.00000
48 10D+2 0.04549 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.04549 0.00000 0.00000 0.00000
50 11D 0 0.00000 0.00000 0.37677 0.00000 0.00000
51 11D+1 0.00000 0.00000 0.00000 0.00000 -0.65018
52 11D-1 0.00000 0.00000 0.00000 -0.65018 0.00000
53 11D+2 0.56030 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.56030 0.00000 0.00000 0.00000
31 32 33 34 35
(DLTU)-- (DLTU)-- (SGG)--V (PIG)--V (PIG)--V
Eigenvalues -- 0.27094 0.27094 0.27732 0.35847 0.35847
1 1 Si 1S 0.00000 0.00000 -0.00617 0.00000 0.00000
2 2S 0.00000 0.00000 -0.03419 0.00000 0.00000
3 3S 0.00000 0.00000 -0.18170 0.00000 0.00000
4 4S 0.00000 0.00000 1.51469 0.00000 0.00000
5 5S 0.00000 0.00000 -0.64919 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.07200
7 6PY 0.00000 0.00000 0.00000 0.07200 0.00000
8 6PZ 0.00000 0.00000 -0.04756 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.16844
10 7PY 0.00000 0.00000 0.00000 -0.16844 0.00000
11 7PZ 0.00000 0.00000 0.13657 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 -1.47484
13 8PY 0.00000 0.00000 0.00000 -1.47484 0.00000
14 8PZ 0.00000 0.00000 -0.15425 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.90705
16 9PY 0.00000 0.00000 0.00000 -0.90705 0.00000
17 9PZ 0.00000 0.00000 1.03227 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.07682 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.03244
20 10D-1 0.00000 0.00000 0.00000 -0.03244 0.00000
21 10D+2 0.01614 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.01614 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -1.09250 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 1.93505
25 11D-1 0.00000 0.00000 0.00000 1.93505 0.00000
26 11D+2 0.95859 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.95859 0.00000 0.00000 0.00000
28 2 Si 1S 0.00000 0.00000 -0.00617 0.00000 0.00000
29 2S 0.00000 0.00000 -0.03419 0.00000 0.00000
30 3S 0.00000 0.00000 -0.18170 0.00000 0.00000
31 4S 0.00000 0.00000 1.51469 0.00000 0.00000
32 5S 0.00000 0.00000 -0.64919 0.00000 0.00000
33 6PX 0.00000 0.00000 0.00000 0.00000 -0.07200
34 6PY 0.00000 0.00000 0.00000 -0.07200 0.00000
35 6PZ 0.00000 0.00000 0.04756 0.00000 0.00000
36 7PX 0.00000 0.00000 0.00000 0.00000 0.16844
37 7PY 0.00000 0.00000 0.00000 0.16844 0.00000
38 7PZ 0.00000 0.00000 -0.13657 0.00000 0.00000
39 8PX 0.00000 0.00000 0.00000 0.00000 1.47484
40 8PY 0.00000 0.00000 0.00000 1.47484 0.00000
41 8PZ 0.00000 0.00000 0.15425 0.00000 0.00000
42 9PX 0.00000 0.00000 0.00000 0.00000 0.90705
43 9PY 0.00000 0.00000 0.00000 0.90705 0.00000
44 9PZ 0.00000 0.00000 -1.03227 0.00000 0.00000
45 10D 0 0.00000 0.00000 -0.07682 0.00000 0.00000
46 10D+1 0.00000 0.00000 0.00000 0.00000 -0.03244
47 10D-1 0.00000 0.00000 0.00000 -0.03244 0.00000
48 10D+2 -0.01614 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 -0.01614 0.00000 0.00000 0.00000
50 11D 0 0.00000 0.00000 -1.09250 0.00000 0.00000
51 11D+1 0.00000 0.00000 0.00000 0.00000 1.93505
52 11D-1 0.00000 0.00000 0.00000 1.93505 0.00000
53 11D+2 -0.95859 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 -0.95859 0.00000 0.00000 0.00000
36 37 38 39 40
(SGU)--V (PIU)--V (PIU)--V (SGG)--V (SGG)--V
Eigenvalues -- 0.37303 0.51867 0.51867 0.55662 0.58056
1 1 Si 1S 0.01646 0.00000 0.00000 -0.06003 -0.02243
2 2S -0.22599 0.00000 0.00000 -0.14587 -0.13389
3 3S -0.17130 0.00000 0.00000 -1.39632 -0.69010
4 4S 5.35007 0.00000 0.00000 2.24551 -0.60739
5 5S 8.24332 0.00000 0.00000 -0.87420 0.42791
6 6PX 0.00000 0.00000 -0.18470 0.00000 0.00000
7 6PY 0.00000 -0.18470 0.00000 0.00000 0.00000
8 6PZ 0.09325 0.00000 0.00000 0.10384 -0.09666
9 7PX 0.00000 0.00000 0.86395 0.00000 0.00000
10 7PY 0.00000 0.86395 0.00000 0.00000 0.00000
11 7PZ -0.16542 0.00000 0.00000 -0.50196 0.68024
12 8PX 0.00000 0.00000 -0.81451 0.00000 0.00000
13 8PY 0.00000 -0.81451 0.00000 0.00000 0.00000
14 8PZ -5.83393 0.00000 0.00000 0.67109 -1.05620
15 9PX 0.00000 0.00000 0.28601 0.00000 0.00000
16 9PY 0.00000 0.28601 0.00000 0.00000 0.00000
17 9PZ -1.95162 0.00000 0.00000 -0.09629 -0.36390
18 10D 0 -0.05063 0.00000 0.00000 -0.05041 -0.44530
19 10D+1 0.00000 0.00000 -0.30532 0.00000 0.00000
20 10D-1 0.00000 -0.30532 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 2.27964 0.00000 0.00000 -0.13906 1.35172
24 11D+1 0.00000 0.00000 0.24252 0.00000 0.00000
25 11D-1 0.00000 0.24252 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 Si 1S -0.01646 0.00000 0.00000 -0.06003 -0.02243
29 2S 0.22599 0.00000 0.00000 -0.14587 -0.13389
30 3S 0.17130 0.00000 0.00000 -1.39632 -0.69010
31 4S -5.35007 0.00000 0.00000 2.24551 -0.60739
32 5S -8.24332 0.00000 0.00000 -0.87420 0.42791
33 6PX 0.00000 0.00000 -0.18470 0.00000 0.00000
34 6PY 0.00000 -0.18470 0.00000 0.00000 0.00000
35 6PZ 0.09325 0.00000 0.00000 -0.10384 0.09666
36 7PX 0.00000 0.00000 0.86395 0.00000 0.00000
37 7PY 0.00000 0.86395 0.00000 0.00000 0.00000
38 7PZ -0.16542 0.00000 0.00000 0.50196 -0.68024
39 8PX 0.00000 0.00000 -0.81451 0.00000 0.00000
40 8PY 0.00000 -0.81451 0.00000 0.00000 0.00000
41 8PZ -5.83393 0.00000 0.00000 -0.67109 1.05620
42 9PX 0.00000 0.00000 0.28601 0.00000 0.00000
43 9PY 0.00000 0.28601 0.00000 0.00000 0.00000
44 9PZ -1.95162 0.00000 0.00000 0.09629 0.36390
45 10D 0 0.05063 0.00000 0.00000 -0.05041 -0.44530
46 10D+1 0.00000 0.00000 0.30532 0.00000 0.00000
47 10D-1 0.00000 0.30532 0.00000 0.00000 0.00000
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 -2.27964 0.00000 0.00000 -0.13906 1.35172
51 11D+1 0.00000 0.00000 -0.24252 0.00000 0.00000
52 11D-1 0.00000 -0.24252 0.00000 0.00000 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
(PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V
Eigenvalues -- 0.61452 0.61452 0.62654 0.62728 0.62728
1 1 Si 1S 0.00000 0.00000 0.02684 0.00000 0.00000
2 2S 0.00000 0.00000 -0.00437 0.00000 0.00000
3 3S 0.00000 0.00000 0.49465 0.00000 0.00000
4 4S 0.00000 0.00000 1.36404 0.00000 0.00000
5 5S 0.00000 0.00000 6.19949 0.00000 0.00000
6 6PX 0.00000 0.20542 0.00000 0.00000 -0.10570
7 6PY 0.20542 0.00000 0.00000 -0.10570 0.00000
8 6PZ 0.00000 0.00000 -0.17257 0.00000 0.00000
9 7PX 0.00000 -1.01031 0.00000 0.00000 0.44745
10 7PY -1.01031 0.00000 0.00000 0.44745 0.00000
11 7PZ 0.00000 0.00000 0.81970 0.00000 0.00000
12 8PX 0.00000 2.14546 0.00000 0.00000 -0.49317
13 8PY 2.14546 0.00000 0.00000 -0.49317 0.00000
14 8PZ 0.00000 0.00000 -3.77858 0.00000 0.00000
15 9PX 0.00000 -0.34746 0.00000 0.00000 0.13261
16 9PY -0.34746 0.00000 0.00000 0.13261 0.00000
17 9PZ 0.00000 0.00000 -1.28593 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.41152 0.00000 0.00000
19 10D+1 0.00000 -0.12994 0.00000 0.00000 0.71070
20 10D-1 -0.12994 0.00000 0.00000 0.71070 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 0.64174 0.00000 0.00000
24 11D+1 0.00000 -0.88327 0.00000 0.00000 -0.55796
25 11D-1 -0.88327 0.00000 0.00000 -0.55796 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 Si 1S 0.00000 0.00000 -0.02684 0.00000 0.00000
29 2S 0.00000 0.00000 0.00437 0.00000 0.00000
30 3S 0.00000 0.00000 -0.49465 0.00000 0.00000
31 4S 0.00000 0.00000 -1.36404 0.00000 0.00000
32 5S 0.00000 0.00000 -6.19949 0.00000 0.00000
33 6PX 0.00000 -0.20542 0.00000 0.00000 -0.10570
34 6PY -0.20542 0.00000 0.00000 -0.10570 0.00000
35 6PZ 0.00000 0.00000 -0.17257 0.00000 0.00000
36 7PX 0.00000 1.01031 0.00000 0.00000 0.44745
37 7PY 1.01031 0.00000 0.00000 0.44745 0.00000
38 7PZ 0.00000 0.00000 0.81970 0.00000 0.00000
39 8PX 0.00000 -2.14546 0.00000 0.00000 -0.49317
40 8PY -2.14546 0.00000 0.00000 -0.49317 0.00000
41 8PZ 0.00000 0.00000 -3.77858 0.00000 0.00000
42 9PX 0.00000 0.34746 0.00000 0.00000 0.13261
43 9PY 0.34746 0.00000 0.00000 0.13261 0.00000
44 9PZ 0.00000 0.00000 -1.28593 0.00000 0.00000
45 10D 0 0.00000 0.00000 -0.41152 0.00000 0.00000
46 10D+1 0.00000 -0.12994 0.00000 0.00000 -0.71070
47 10D-1 -0.12994 0.00000 0.00000 -0.71070 0.00000
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00000 0.00000 -0.64174 0.00000 0.00000
51 11D+1 0.00000 -0.88327 0.00000 0.00000 0.55796
52 11D-1 -0.88327 0.00000 0.00000 0.55796 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
(DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V
Eigenvalues -- 0.65267 0.65267 0.72099 0.72099 0.78299
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.03354
2 2S 0.00000 0.00000 0.00000 0.00000 0.10379
3 3S 0.00000 0.00000 0.00000 0.00000 0.84454
4 4S 0.00000 0.00000 0.00000 0.00000 -0.83194
5 5S 0.00000 0.00000 0.00000 0.00000 0.16773
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 0.11231
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 -0.68796
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 0.65376
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 -0.36622
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.64859
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 0.82757 0.00000 0.87522 0.00000 0.00000
22 10D-2 0.00000 0.82757 0.00000 0.87522 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.15538
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 -0.43697 0.00000 -0.63947 0.00000 0.00000
27 11D-2 0.00000 -0.43697 0.00000 -0.63947 0.00000
28 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.03354
29 2S 0.00000 0.00000 0.00000 0.00000 0.10379
30 3S 0.00000 0.00000 0.00000 0.00000 0.84454
31 4S 0.00000 0.00000 0.00000 0.00000 -0.83194
32 5S 0.00000 0.00000 0.00000 0.00000 0.16773
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
35 6PZ 0.00000 0.00000 0.00000 0.00000 -0.11231
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 7PZ 0.00000 0.00000 0.00000 0.00000 0.68796
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
41 8PZ 0.00000 0.00000 0.00000 0.00000 -0.65376
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
44 9PZ 0.00000 0.00000 0.00000 0.00000 0.36622
45 10D 0 0.00000 0.00000 0.00000 0.00000 -0.64859
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
48 10D+2 0.82757 0.00000 -0.87522 0.00000 0.00000
49 10D-2 0.00000 0.82757 0.00000 -0.87522 0.00000
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.15538
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D+2 -0.43697 0.00000 0.63947 0.00000 0.00000
54 11D-2 0.00000 -0.43697 0.00000 0.63947 0.00000
51 52 53 54
(PIG)--V (PIG)--V (SGU)--V (SGU)--V
Eigenvalues -- 0.85445 0.85445 0.95622 1.18094
1 1 Si 1S 0.00000 0.00000 -0.06784 -0.06006
2 2S 0.00000 0.00000 -0.38640 -0.67809
3 3S 0.00000 0.00000 -2.03939 -2.47116
4 4S 0.00000 0.00000 8.34302 11.87992
5 5S 0.00000 0.00000 4.35332 3.86327
6 6PX 0.00000 0.05427 0.00000 0.00000
7 6PY 0.05427 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 -0.16393 0.08757
9 7PX 0.00000 -0.24881 0.00000 0.00000
10 7PY -0.24881 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.85500 -0.32682
12 8PX 0.00000 0.70849 0.00000 0.00000
13 8PY 0.70849 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 -6.37078 -8.29470
15 9PX 0.00000 0.39304 0.00000 0.00000
16 9PY 0.39304 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 -0.94476 -0.72132
18 10D 0 0.00000 0.00000 -0.48483 1.26397
19 10D+1 0.00000 0.99243 0.00000 0.00000
20 10D-1 0.99243 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 2.03728 2.05016
24 11D+1 0.00000 -0.97946 0.00000 0.00000
25 11D-1 -0.97946 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 2 Si 1S 0.00000 0.00000 0.06784 0.06006
29 2S 0.00000 0.00000 0.38640 0.67809
30 3S 0.00000 0.00000 2.03939 2.47116
31 4S 0.00000 0.00000 -8.34302 -11.87992
32 5S 0.00000 0.00000 -4.35332 -3.86327
33 6PX 0.00000 -0.05427 0.00000 0.00000
34 6PY -0.05427 0.00000 0.00000 0.00000
35 6PZ 0.00000 0.00000 -0.16393 0.08757
36 7PX 0.00000 0.24881 0.00000 0.00000
37 7PY 0.24881 0.00000 0.00000 0.00000
38 7PZ 0.00000 0.00000 0.85500 -0.32682
39 8PX 0.00000 -0.70849 0.00000 0.00000
40 8PY -0.70849 0.00000 0.00000 0.00000
41 8PZ 0.00000 0.00000 -6.37078 -8.29470
42 9PX 0.00000 -0.39304 0.00000 0.00000
43 9PY -0.39304 0.00000 0.00000 0.00000
44 9PZ 0.00000 0.00000 -0.94476 -0.72132
45 10D 0 0.00000 0.00000 0.48483 -1.26397
46 10D+1 0.00000 0.99243 0.00000 0.00000
47 10D-1 0.99243 0.00000 0.00000 0.00000
48 10D+2 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00000 0.00000 -2.03728 -2.05016
51 11D+1 0.00000 -0.97946 0.00000 0.00000
52 11D-1 -0.97946 0.00000 0.00000 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 Si 1S 1.07613
2 2S -0.29457 1.14176
3 3S 0.02517 -0.10076 0.26580
4 4S 0.04158 -0.17371 0.25813 0.27746
5 5S -0.00080 0.00289 -0.00476 0.00129 0.00353
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 -0.00198 0.00767 -0.01800 -0.04082 -0.00270
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 0.00545 -0.02202 0.04500 0.10176 0.01688
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 0.00297 -0.00982 0.05503 0.09748 0.01427
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 0.00121 -0.00484 0.00956 0.01139 0.00056
18 10D 0 0.00054 -0.00239 0.00251 -0.00647 -0.00211
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 0.00091 -0.00435 -0.00170 -0.00433 -0.00117
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 Si 1S 0.00009 -0.00017 0.00040 -0.00821 0.00101
29 2S -0.00017 -0.00043 -0.00289 0.03582 -0.00335
30 3S 0.00040 -0.00289 -0.00969 -0.02999 0.01465
31 4S -0.00821 0.03582 -0.02999 -0.03429 0.02148
32 5S 0.00101 -0.00335 0.01465 0.02148 0.00209
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
35 6PZ -0.00306 0.01249 -0.02265 0.00240 0.01363
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 7PZ 0.00639 -0.02614 0.04560 -0.00537 -0.02309
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
41 8PZ -0.00064 0.00477 0.01910 -0.02204 -0.01955
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
44 9PZ -0.00004 0.00031 0.00054 -0.00074 -0.00128
45 10D 0 0.00203 -0.00829 0.01492 0.00666 -0.00297
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 -0.00096 0.00454 -0.00042 -0.00391 -0.00128
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 1.00755
7 6PY 0.00000 1.00755
8 6PZ 0.00000 0.00000 1.02171
9 7PX -0.02292 0.00000 0.00000 0.09858
10 7PY 0.00000 -0.02292 0.00000 0.00000 0.09858
11 7PZ 0.00000 0.00000 -0.05503 0.00000 0.00000
12 8PX -0.05211 0.00000 0.00000 0.10508 0.00000
13 8PY 0.00000 -0.05211 0.00000 0.00000 0.10508
14 8PZ 0.00000 0.00000 -0.06406 0.00000 0.00000
15 9PX -0.00129 0.00000 0.00000 0.00549 0.00000
16 9PY 0.00000 -0.00129 0.00000 0.00000 0.00549
17 9PZ 0.00000 0.00000 -0.00385 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00974 0.00000 0.00000
19 10D+1 0.00977 0.00000 0.00000 -0.02286 0.00000
20 10D-1 0.00000 0.00977 0.00000 0.00000 -0.02286
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 0.00546 0.00000 0.00000
24 11D+1 0.00745 0.00000 0.00000 -0.01391 0.00000
25 11D-1 0.00000 0.00745 0.00000 0.00000 -0.01391
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 Si 1S 0.00000 0.00000 0.00306 0.00000 0.00000
29 2S 0.00000 0.00000 -0.01249 0.00000 0.00000
30 3S 0.00000 0.00000 0.02265 0.00000 0.00000
31 4S 0.00000 0.00000 -0.00240 0.00000 0.00000
32 5S 0.00000 0.00000 -0.01363 0.00000 0.00000
33 6PX 0.01929 0.00000 0.00000 -0.04374 0.00000
34 6PY 0.00000 0.01929 0.00000 0.00000 -0.04374
35 6PZ 0.00000 0.00000 -0.02607 0.00000 0.00000
36 7PX -0.04374 0.00000 0.00000 0.09814 0.00000
37 7PY 0.00000 -0.04374 0.00000 0.00000 0.09814
38 7PZ 0.00000 0.00000 0.06077 0.00000 0.00000
39 8PX -0.04493 0.00000 0.00000 0.10523 0.00000
40 8PY 0.00000 -0.04493 0.00000 0.00000 0.10523
41 8PZ 0.00000 0.00000 0.04723 0.00000 0.00000
42 9PX -0.00248 0.00000 0.00000 0.00546 0.00000
43 9PY 0.00000 -0.00248 0.00000 0.00000 0.00546
44 9PZ 0.00000 0.00000 0.00072 0.00000 0.00000
45 10D 0 0.00000 0.00000 0.00915 0.00000 0.00000
46 10D+1 -0.01044 0.00000 0.00000 0.02285 0.00000
47 10D-1 0.00000 -0.01044 0.00000 0.00000 0.02285
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00000 0.00000 0.00395 0.00000 0.00000
51 11D+1 -0.00491 0.00000 0.00000 0.01396 0.00000
52 11D-1 0.00000 -0.00491 0.00000 0.00000 0.01396
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.16812
12 8PX 0.00000 0.11277
13 8PY 0.00000 0.00000 0.11277
14 8PZ 0.13588 0.00000 0.00000 0.11335
15 9PX 0.00000 0.00585 0.00000 0.00000 0.00031
16 9PY 0.00000 0.00000 0.00585 0.00000 0.00000
17 9PZ 0.00736 0.00000 0.00000 0.00662 0.00000
18 10D 0 -0.02402 0.00000 0.00000 -0.01822 0.00000
19 10D+1 0.00000 -0.02449 0.00000 0.00000 -0.00127
20 10D-1 0.00000 0.00000 -0.02449 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 -0.00915 0.00000 0.00000 -0.00775 0.00000
24 11D+1 0.00000 -0.01494 0.00000 0.00000 -0.00077
25 11D-1 0.00000 0.00000 -0.01494 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 Si 1S -0.00639 0.00000 0.00000 0.00064 0.00000
29 2S 0.02614 0.00000 0.00000 -0.00477 0.00000
30 3S -0.04560 0.00000 0.00000 -0.01910 0.00000
31 4S 0.00537 0.00000 0.00000 0.02204 0.00000
32 5S 0.02309 0.00000 0.00000 0.01955 0.00000
33 6PX 0.00000 -0.04493 0.00000 0.00000 -0.00248
34 6PY 0.00000 0.00000 -0.04493 0.00000 0.00000
35 6PZ 0.06077 0.00000 0.00000 0.04723 0.00000
36 7PX 0.00000 0.10523 0.00000 0.00000 0.00546
37 7PY 0.00000 0.00000 0.10523 0.00000 0.00000
38 7PZ -0.13773 0.00000 0.00000 -0.11193 0.00000
39 8PX 0.00000 0.11272 0.00000 0.00000 0.00586
40 8PY 0.00000 0.00000 0.11272 0.00000 0.00000
41 8PZ -0.11193 0.00000 0.00000 -0.09295 0.00000
42 9PX 0.00000 0.00586 0.00000 0.00000 0.00030
43 9PY 0.00000 0.00000 0.00586 0.00000 0.00000
44 9PZ -0.00405 0.00000 0.00000 -0.00392 0.00000
45 10D 0 -0.01989 0.00000 0.00000 -0.01492 0.00000
46 10D+1 0.00000 0.02450 0.00000 0.00000 0.00127
47 10D-1 0.00000 0.00000 0.02450 0.00000 0.00000
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 -0.00889 0.00000 0.00000 -0.00721 0.00000
51 11D+1 0.00000 0.01492 0.00000 0.00000 0.00078
52 11D-1 0.00000 0.00000 0.01492 0.00000 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 9PY 0.00031
17 9PZ 0.00000 0.00056
18 10D 0 0.00000 -0.00074 0.00403
19 10D+1 0.00000 0.00000 0.00000 0.00532
20 10D-1 -0.00127 0.00000 0.00000 0.00000 0.00532
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 -0.00040 0.00125 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00324 0.00000
25 11D-1 -0.00077 0.00000 0.00000 0.00000 0.00324
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 Si 1S 0.00000 0.00004 0.00203 0.00000 0.00000
29 2S 0.00000 -0.00031 -0.00829 0.00000 0.00000
30 3S 0.00000 -0.00054 0.01492 0.00000 0.00000
31 4S 0.00000 0.00074 0.00666 0.00000 0.00000
32 5S 0.00000 0.00128 -0.00297 0.00000 0.00000
33 6PX 0.00000 0.00000 0.00000 0.01044 0.00000
34 6PY -0.00248 0.00000 0.00000 0.00000 0.01044
35 6PZ 0.00000 0.00072 -0.00915 0.00000 0.00000
36 7PX 0.00000 0.00000 0.00000 -0.02285 0.00000
37 7PY 0.00546 0.00000 0.00000 0.00000 -0.02285
38 7PZ 0.00000 -0.00405 0.01989 0.00000 0.00000
39 8PX 0.00000 0.00000 0.00000 -0.02450 0.00000
40 8PY 0.00586 0.00000 0.00000 0.00000 -0.02450
41 8PZ 0.00000 -0.00392 0.01492 0.00000 0.00000
42 9PX 0.00000 0.00000 0.00000 -0.00127 0.00000
43 9PY 0.00030 0.00000 0.00000 0.00000 -0.00127
44 9PZ 0.00000 -0.00019 0.00028 0.00000 0.00000
45 10D 0 0.00000 -0.00028 0.00346 0.00000 0.00000
46 10D+1 0.00000 0.00000 0.00000 -0.00532 0.00000
47 10D-1 0.00127 0.00000 0.00000 0.00000 -0.00532
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00000 -0.00035 0.00120 0.00000 0.00000
51 11D+1 0.00000 0.00000 0.00000 -0.00325 0.00000
52 11D-1 0.00078 0.00000 0.00000 0.00000 -0.00325
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 10D+2 0.00000
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00059
24 11D+1 0.00000 0.00000 0.00000 0.00198
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00198
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 Si 1S 0.00000 0.00000 -0.00096 0.00000 0.00000
29 2S 0.00000 0.00000 0.00454 0.00000 0.00000
30 3S 0.00000 0.00000 -0.00042 0.00000 0.00000
31 4S 0.00000 0.00000 -0.00391 0.00000 0.00000
32 5S 0.00000 0.00000 -0.00128 0.00000 0.00000
33 6PX 0.00000 0.00000 0.00000 0.00491 0.00000
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00491
35 6PZ 0.00000 0.00000 -0.00395 0.00000 0.00000
36 7PX 0.00000 0.00000 0.00000 -0.01396 0.00000
37 7PY 0.00000 0.00000 0.00000 0.00000 -0.01396
38 7PZ 0.00000 0.00000 0.00889 0.00000 0.00000
39 8PX 0.00000 0.00000 0.00000 -0.01492 0.00000
40 8PY 0.00000 0.00000 0.00000 0.00000 -0.01492
41 8PZ 0.00000 0.00000 0.00721 0.00000 0.00000
42 9PX 0.00000 0.00000 0.00000 -0.00078 0.00000
43 9PY 0.00000 0.00000 0.00000 0.00000 -0.00078
44 9PZ 0.00000 0.00000 0.00035 0.00000 0.00000
45 10D 0 0.00000 0.00000 0.00120 0.00000 0.00000
46 10D+1 0.00000 0.00000 0.00000 -0.00325 0.00000
47 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00325
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00000 0.00000 0.00050 0.00000 0.00000
51 11D+1 0.00000 0.00000 0.00000 -0.00197 0.00000
52 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00197
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
28 2 Si 1S 0.00000 0.00000 1.07613
29 2S 0.00000 0.00000 -0.29457 1.14176
30 3S 0.00000 0.00000 0.02517 -0.10076 0.26580
31 4S 0.00000 0.00000 0.04158 -0.17371 0.25813
32 5S 0.00000 0.00000 -0.00080 0.00289 -0.00476
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
35 6PZ 0.00000 0.00000 0.00198 -0.00767 0.01800
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 7PZ 0.00000 0.00000 -0.00545 0.02202 -0.04500
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
41 8PZ 0.00000 0.00000 -0.00297 0.00982 -0.05503
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
44 9PZ 0.00000 0.00000 -0.00121 0.00484 -0.00956
45 10D 0 0.00000 0.00000 0.00054 -0.00239 0.00251
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00000 0.00000 0.00091 -0.00435 -0.00170
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 4S 0.27746
32 5S 0.00129 0.00353
33 6PX 0.00000 0.00000 1.00755
34 6PY 0.00000 0.00000 0.00000 1.00755
35 6PZ 0.04082 0.00270 0.00000 0.00000 1.02171
36 7PX 0.00000 0.00000 -0.02292 0.00000 0.00000
37 7PY 0.00000 0.00000 0.00000 -0.02292 0.00000
38 7PZ -0.10176 -0.01688 0.00000 0.00000 -0.05503
39 8PX 0.00000 0.00000 -0.05211 0.00000 0.00000
40 8PY 0.00000 0.00000 0.00000 -0.05211 0.00000
41 8PZ -0.09748 -0.01427 0.00000 0.00000 -0.06406
42 9PX 0.00000 0.00000 -0.00129 0.00000 0.00000
43 9PY 0.00000 0.00000 0.00000 -0.00129 0.00000
44 9PZ -0.01139 -0.00056 0.00000 0.00000 -0.00385
45 10D 0 -0.00647 -0.00211 0.00000 0.00000 -0.00974
46 10D+1 0.00000 0.00000 -0.00977 0.00000 0.00000
47 10D-1 0.00000 0.00000 0.00000 -0.00977 0.00000
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 -0.00433 -0.00117 0.00000 0.00000 -0.00546
51 11D+1 0.00000 0.00000 -0.00745 0.00000 0.00000
52 11D-1 0.00000 0.00000 0.00000 -0.00745 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 7PX 0.09858
37 7PY 0.00000 0.09858
38 7PZ 0.00000 0.00000 0.16812
39 8PX 0.10508 0.00000 0.00000 0.11277
40 8PY 0.00000 0.10508 0.00000 0.00000 0.11277
41 8PZ 0.00000 0.00000 0.13588 0.00000 0.00000
42 9PX 0.00549 0.00000 0.00000 0.00585 0.00000
43 9PY 0.00000 0.00549 0.00000 0.00000 0.00585
44 9PZ 0.00000 0.00000 0.00736 0.00000 0.00000
45 10D 0 0.00000 0.00000 0.02402 0.00000 0.00000
46 10D+1 0.02286 0.00000 0.00000 0.02449 0.00000
47 10D-1 0.00000 0.02286 0.00000 0.00000 0.02449
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00000 0.00000 0.00915 0.00000 0.00000
51 11D+1 0.01391 0.00000 0.00000 0.01494 0.00000
52 11D-1 0.00000 0.01391 0.00000 0.00000 0.01494
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 8PZ 0.11335
42 9PX 0.00000 0.00031
43 9PY 0.00000 0.00000 0.00031
44 9PZ 0.00662 0.00000 0.00000 0.00056
45 10D 0 0.01822 0.00000 0.00000 0.00074 0.00403
46 10D+1 0.00000 0.00127 0.00000 0.00000 0.00000
47 10D-1 0.00000 0.00000 0.00127 0.00000 0.00000
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00775 0.00000 0.00000 0.00040 0.00125
51 11D+1 0.00000 0.00077 0.00000 0.00000 0.00000
52 11D-1 0.00000 0.00000 0.00077 0.00000 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 10D+1 0.00532
47 10D-1 0.00000 0.00532
48 10D+2 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00059
51 11D+1 0.00324 0.00000 0.00000 0.00000 0.00000
52 11D-1 0.00000 0.00324 0.00000 0.00000 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54
51 11D+1 0.00198
52 11D-1 0.00000 0.00198
53 11D+2 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 Si 1S 1.07613
2 2S -0.29457 1.14176
3 3S 0.02517 -0.10076 0.26580
4 4S 0.04158 -0.17371 0.25813 0.27746
5 5S -0.00080 0.00289 -0.00476 0.00129 0.00353
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 -0.00198 0.00767 -0.01800 -0.04082 -0.00270
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 0.00545 -0.02202 0.04500 0.10176 0.01688
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 0.00297 -0.00982 0.05503 0.09748 0.01427
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 0.00121 -0.00484 0.00956 0.01139 0.00056
18 10D 0 0.00054 -0.00239 0.00251 -0.00647 -0.00211
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 0.00091 -0.00435 -0.00170 -0.00433 -0.00117
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 Si 1S 0.00009 -0.00017 0.00040 -0.00821 0.00101
29 2S -0.00017 -0.00043 -0.00289 0.03582 -0.00335
30 3S 0.00040 -0.00289 -0.00969 -0.02999 0.01465
31 4S -0.00821 0.03582 -0.02999 -0.03429 0.02148
32 5S 0.00101 -0.00335 0.01465 0.02148 0.00209
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
35 6PZ -0.00306 0.01249 -0.02265 0.00240 0.01363
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 7PZ 0.00639 -0.02614 0.04560 -0.00537 -0.02309
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
41 8PZ -0.00064 0.00477 0.01910 -0.02204 -0.01955
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
44 9PZ -0.00004 0.00031 0.00054 -0.00074 -0.00128
45 10D 0 0.00203 -0.00829 0.01492 0.00666 -0.00297
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 -0.00096 0.00454 -0.00042 -0.00391 -0.00128
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 0.98829
7 6PY 0.00000 0.98829
8 6PZ 0.00000 0.00000 1.02171
9 7PX 0.02056 0.00000 0.00000 0.00043
10 7PY 0.00000 0.02056 0.00000 0.00000 0.00043
11 7PZ 0.00000 0.00000 -0.05503 0.00000 0.00000
12 8PX -0.00551 0.00000 0.00000 -0.00012 0.00000
13 8PY 0.00000 -0.00551 0.00000 0.00000 -0.00012
14 8PZ 0.00000 0.00000 -0.06406 0.00000 0.00000
15 9PX 0.00113 0.00000 0.00000 0.00002 0.00000
16 9PY 0.00000 0.00113 0.00000 0.00000 0.00002
17 9PZ 0.00000 0.00000 -0.00385 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00974 0.00000 0.00000
19 10D+1 -0.00035 0.00000 0.00000 -0.00001 0.00000
20 10D-1 0.00000 -0.00035 0.00000 0.00000 -0.00001
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 0.00546 0.00000 0.00000
24 11D+1 0.00128 0.00000 0.00000 0.00003 0.00000
25 11D-1 0.00000 0.00128 0.00000 0.00000 0.00003
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 Si 1S 0.00000 0.00000 0.00306 0.00000 0.00000
29 2S 0.00000 0.00000 -0.01249 0.00000 0.00000
30 3S 0.00000 0.00000 0.02265 0.00000 0.00000
31 4S 0.00000 0.00000 -0.00240 0.00000 0.00000
32 5S 0.00000 0.00000 -0.01363 0.00000 0.00000
33 6PX 0.00003 0.00000 0.00000 -0.00026 0.00000
34 6PY 0.00000 0.00003 0.00000 0.00000 -0.00026
35 6PZ 0.00000 0.00000 -0.02607 0.00000 0.00000
36 7PX -0.00026 0.00000 0.00000 -0.00001 0.00000
37 7PY 0.00000 -0.00026 0.00000 0.00000 -0.00001
38 7PZ 0.00000 0.00000 0.06077 0.00000 0.00000
39 8PX 0.00166 0.00000 0.00000 0.00004 0.00000
40 8PY 0.00000 0.00166 0.00000 0.00000 0.00004
41 8PZ 0.00000 0.00000 0.04723 0.00000 0.00000
42 9PX -0.00006 0.00000 0.00000 0.00000 0.00000
43 9PY 0.00000 -0.00006 0.00000 0.00000 0.00000
44 9PZ 0.00000 0.00000 0.00072 0.00000 0.00000
45 10D 0 0.00000 0.00000 0.00915 0.00000 0.00000
46 10D+1 -0.00031 0.00000 0.00000 -0.00001 0.00000
47 10D-1 0.00000 -0.00031 0.00000 0.00000 -0.00001
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00000 0.00000 0.00395 0.00000 0.00000
51 11D+1 0.00126 0.00000 0.00000 0.00003 0.00000
52 11D-1 0.00000 0.00126 0.00000 0.00000 0.00003
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.16812
12 8PX 0.00000 0.00003
13 8PY 0.00000 0.00000 0.00003
14 8PZ 0.13588 0.00000 0.00000 0.11335
15 9PX 0.00000 -0.00001 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 -0.00001 0.00000 0.00000
17 9PZ 0.00736 0.00000 0.00000 0.00662 0.00000
18 10D 0 -0.02402 0.00000 0.00000 -0.01822 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 -0.00915 0.00000 0.00000 -0.00775 0.00000
24 11D+1 0.00000 -0.00001 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 -0.00001 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 Si 1S -0.00639 0.00000 0.00000 0.00064 0.00000
29 2S 0.02614 0.00000 0.00000 -0.00477 0.00000
30 3S -0.04560 0.00000 0.00000 -0.01910 0.00000
31 4S 0.00537 0.00000 0.00000 0.02204 0.00000
32 5S 0.02309 0.00000 0.00000 0.01955 0.00000
33 6PX 0.00000 0.00166 0.00000 0.00000 -0.00006
34 6PY 0.00000 0.00000 0.00166 0.00000 0.00000
35 6PZ 0.06077 0.00000 0.00000 0.04723 0.00000
36 7PX 0.00000 0.00004 0.00000 0.00000 0.00000
37 7PY 0.00000 0.00000 0.00004 0.00000 0.00000
38 7PZ -0.13773 0.00000 0.00000 -0.11193 0.00000
39 8PX 0.00000 -0.00002 0.00000 0.00000 0.00000
40 8PY 0.00000 0.00000 -0.00002 0.00000 0.00000
41 8PZ -0.11193 0.00000 0.00000 -0.09295 0.00000
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
44 9PZ -0.00405 0.00000 0.00000 -0.00392 0.00000
45 10D 0 -0.01989 0.00000 0.00000 -0.01492 0.00000
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 -0.00889 0.00000 0.00000 -0.00721 0.00000
51 11D+1 0.00000 -0.00001 0.00000 0.00000 0.00000
52 11D-1 0.00000 0.00000 -0.00001 0.00000 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 9PY 0.00000
17 9PZ 0.00000 0.00056
18 10D 0 0.00000 -0.00074 0.00403
19 10D+1 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 -0.00040 0.00125 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 Si 1S 0.00000 0.00004 0.00203 0.00000 0.00000
29 2S 0.00000 -0.00031 -0.00829 0.00000 0.00000
30 3S 0.00000 -0.00054 0.01492 0.00000 0.00000
31 4S 0.00000 0.00074 0.00666 0.00000 0.00000
32 5S 0.00000 0.00128 -0.00297 0.00000 0.00000
33 6PX 0.00000 0.00000 0.00000 0.00031 0.00000
34 6PY -0.00006 0.00000 0.00000 0.00000 0.00031
35 6PZ 0.00000 0.00072 -0.00915 0.00000 0.00000
36 7PX 0.00000 0.00000 0.00000 0.00001 0.00000
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00001
38 7PZ 0.00000 -0.00405 0.01989 0.00000 0.00000
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
41 8PZ 0.00000 -0.00392 0.01492 0.00000 0.00000
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
44 9PZ 0.00000 -0.00019 0.00028 0.00000 0.00000
45 10D 0 0.00000 -0.00028 0.00346 0.00000 0.00000
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00000 -0.00035 0.00120 0.00000 0.00000
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 10D+2 0.00000
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00059
24 11D+1 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 Si 1S 0.00000 0.00000 -0.00096 0.00000 0.00000
29 2S 0.00000 0.00000 0.00454 0.00000 0.00000
30 3S 0.00000 0.00000 -0.00042 0.00000 0.00000
31 4S 0.00000 0.00000 -0.00391 0.00000 0.00000
32 5S 0.00000 0.00000 -0.00128 0.00000 0.00000
33 6PX 0.00000 0.00000 0.00000 -0.00126 0.00000
34 6PY 0.00000 0.00000 0.00000 0.00000 -0.00126
35 6PZ 0.00000 0.00000 -0.00395 0.00000 0.00000
36 7PX 0.00000 0.00000 0.00000 -0.00003 0.00000
37 7PY 0.00000 0.00000 0.00000 0.00000 -0.00003
38 7PZ 0.00000 0.00000 0.00889 0.00000 0.00000
39 8PX 0.00000 0.00000 0.00000 0.00001 0.00000
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00001
41 8PZ 0.00000 0.00000 0.00721 0.00000 0.00000
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
44 9PZ 0.00000 0.00000 0.00035 0.00000 0.00000
45 10D 0 0.00000 0.00000 0.00120 0.00000 0.00000
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00000 0.00000 0.00050 0.00000 0.00000
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
28 2 Si 1S 0.00000 0.00000 1.07613
29 2S 0.00000 0.00000 -0.29457 1.14176
30 3S 0.00000 0.00000 0.02517 -0.10076 0.26580
31 4S 0.00000 0.00000 0.04158 -0.17371 0.25813
32 5S 0.00000 0.00000 -0.00080 0.00289 -0.00476
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
35 6PZ 0.00000 0.00000 0.00198 -0.00767 0.01800
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 7PZ 0.00000 0.00000 -0.00545 0.02202 -0.04500
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
41 8PZ 0.00000 0.00000 -0.00297 0.00982 -0.05503
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
44 9PZ 0.00000 0.00000 -0.00121 0.00484 -0.00956
45 10D 0 0.00000 0.00000 0.00054 -0.00239 0.00251
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00000 0.00000 0.00091 -0.00435 -0.00170
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 4S 0.27746
32 5S 0.00129 0.00353
33 6PX 0.00000 0.00000 0.98829
34 6PY 0.00000 0.00000 0.00000 0.98829
35 6PZ 0.04082 0.00270 0.00000 0.00000 1.02171
36 7PX 0.00000 0.00000 0.02056 0.00000 0.00000
37 7PY 0.00000 0.00000 0.00000 0.02056 0.00000
38 7PZ -0.10176 -0.01688 0.00000 0.00000 -0.05503
39 8PX 0.00000 0.00000 -0.00551 0.00000 0.00000
40 8PY 0.00000 0.00000 0.00000 -0.00551 0.00000
41 8PZ -0.09748 -0.01427 0.00000 0.00000 -0.06406
42 9PX 0.00000 0.00000 0.00113 0.00000 0.00000
43 9PY 0.00000 0.00000 0.00000 0.00113 0.00000
44 9PZ -0.01139 -0.00056 0.00000 0.00000 -0.00385
45 10D 0 -0.00647 -0.00211 0.00000 0.00000 -0.00974
46 10D+1 0.00000 0.00000 0.00035 0.00000 0.00000
47 10D-1 0.00000 0.00000 0.00000 0.00035 0.00000
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 -0.00433 -0.00117 0.00000 0.00000 -0.00546
51 11D+1 0.00000 0.00000 -0.00128 0.00000 0.00000
52 11D-1 0.00000 0.00000 0.00000 -0.00128 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 7PX 0.00043
37 7PY 0.00000 0.00043
38 7PZ 0.00000 0.00000 0.16812
39 8PX -0.00012 0.00000 0.00000 0.00003
40 8PY 0.00000 -0.00012 0.00000 0.00000 0.00003
41 8PZ 0.00000 0.00000 0.13588 0.00000 0.00000
42 9PX 0.00002 0.00000 0.00000 -0.00001 0.00000
43 9PY 0.00000 0.00002 0.00000 0.00000 -0.00001
44 9PZ 0.00000 0.00000 0.00736 0.00000 0.00000
45 10D 0 0.00000 0.00000 0.02402 0.00000 0.00000
46 10D+1 0.00001 0.00000 0.00000 0.00000 0.00000
47 10D-1 0.00000 0.00001 0.00000 0.00000 0.00000
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00000 0.00000 0.00915 0.00000 0.00000
51 11D+1 -0.00003 0.00000 0.00000 0.00001 0.00000
52 11D-1 0.00000 -0.00003 0.00000 0.00000 0.00001
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 8PZ 0.11335
42 9PX 0.00000 0.00000
43 9PY 0.00000 0.00000 0.00000
44 9PZ 0.00662 0.00000 0.00000 0.00056
45 10D 0 0.01822 0.00000 0.00000 0.00074 0.00403
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00775 0.00000 0.00000 0.00040 0.00125
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 10D+1 0.00000
47 10D-1 0.00000 0.00000
48 10D+2 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00059
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54
51 11D+1 0.00000
52 11D-1 0.00000 0.00000
53 11D+2 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 Si 1S 2.15226
2 2S -0.15357 2.28352
3 3S -0.00146 -0.03732 0.53160
4 4S 0.00298 -0.09220 0.44056 0.55493
5 5S -0.00003 0.00075 -0.00515 0.00213 0.00705
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 Si 1S 0.00000 0.00000 0.00000 -0.00011 0.00002
29 2S 0.00000 0.00000 -0.00006 0.00377 -0.00047
30 3S 0.00000 -0.00006 -0.00242 -0.01539 0.00930
31 4S -0.00011 0.00377 -0.01539 -0.02929 0.02269
32 5S 0.00002 -0.00047 0.00930 0.02269 0.00309
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
35 6PZ 0.00000 0.00000 -0.00049 0.00011 0.00030
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 7PZ 0.00002 -0.00102 0.01726 -0.00251 -0.00574
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
41 8PZ -0.00002 0.00127 0.01847 -0.02510 -0.01477
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
44 9PZ 0.00000 0.00005 0.00040 -0.00082 -0.00150
45 10D 0 0.00003 -0.00094 0.00747 0.00223 -0.00023
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 -0.00005 0.00167 -0.00043 -0.00342 -0.00041
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 1.99584
7 6PY 0.00000 1.99584
8 6PZ 0.00000 0.00000 2.04342
9 7PX -0.00069 0.00000 0.00000 0.09900
10 7PY 0.00000 -0.00069 0.00000 0.00000 0.09900
11 7PZ 0.00000 0.00000 -0.03230 0.00000 0.00000
12 8PX -0.00464 0.00000 0.00000 0.06666 0.00000
13 8PY 0.00000 -0.00464 0.00000 0.00000 0.06666
14 8PZ 0.00000 0.00000 -0.01033 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00113 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00113
17 9PZ 0.00000 0.00000 -0.00014 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 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
29 2S 0.00000 0.00000 0.00000 0.00000 0.00000
30 3S 0.00000 0.00000 -0.00049 0.00000 0.00000
31 4S 0.00000 0.00000 0.00011 0.00000 0.00000
32 5S 0.00000 0.00000 0.00030 0.00000 0.00000
33 6PX 0.00000 0.00000 0.00000 -0.00012 0.00000
34 6PY 0.00000 0.00000 0.00000 0.00000 -0.00012
35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 7PX -0.00012 0.00000 0.00000 0.00608 0.00000
37 7PY 0.00000 -0.00012 0.00000 0.00000 0.00608
38 7PZ 0.00000 0.00000 -0.00261 0.00000 0.00000
39 8PX -0.00075 0.00000 0.00000 0.01917 0.00000
40 8PY 0.00000 -0.00075 0.00000 0.00000 0.01917
41 8PZ 0.00000 0.00000 -0.00339 0.00000 0.00000
42 9PX -0.00003 0.00000 0.00000 0.00073 0.00000
43 9PY 0.00000 -0.00003 0.00000 0.00000 0.00073
44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D 0 0.00000 0.00000 -0.00091 0.00000 0.00000
46 10D+1 -0.00014 0.00000 0.00000 0.00377 0.00000
47 10D-1 0.00000 -0.00014 0.00000 0.00000 0.00377
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00000 0.00000 -0.00017 0.00000 0.00000
51 11D+1 -0.00015 0.00000 0.00000 0.00500 0.00000
52 11D-1 0.00000 -0.00015 0.00000 0.00000 0.00500
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.33625
12 8PX 0.00000 0.11281
13 8PY 0.00000 0.00000 0.11281
14 8PZ 0.17259 0.00000 0.00000 0.22669
15 9PX 0.00000 0.00368 0.00000 0.00000 0.00031
16 9PY 0.00000 0.00000 0.00368 0.00000 0.00000
17 9PZ 0.00303 0.00000 0.00000 0.00834 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 Si 1S 0.00002 0.00000 0.00000 -0.00002 0.00000
29 2S -0.00102 0.00000 0.00000 0.00127 0.00000
30 3S 0.01726 0.00000 0.00000 0.01847 0.00000
31 4S -0.00251 0.00000 0.00000 -0.02510 0.00000
32 5S -0.00574 0.00000 0.00000 -0.01477 0.00000
33 6PX 0.00000 -0.00075 0.00000 0.00000 -0.00003
34 6PY 0.00000 0.00000 -0.00075 0.00000 0.00000
35 6PZ -0.00261 0.00000 0.00000 -0.00339 0.00000
36 7PX 0.00000 0.01917 0.00000 0.00000 0.00073
37 7PY 0.00000 0.00000 0.01917 0.00000 0.00000
38 7PZ 0.07683 0.00000 0.00000 0.06105 0.00000
39 8PX 0.00000 0.05029 0.00000 0.00000 0.00258
40 8PY 0.00000 0.00000 0.05029 0.00000 0.00000
41 8PZ 0.06105 0.00000 0.00000 0.05093 0.00000
42 9PX 0.00000 0.00258 0.00000 0.00000 0.00024
43 9PY 0.00000 0.00000 0.00258 0.00000 0.00000
44 9PZ -0.00016 0.00000 0.00000 -0.00098 0.00000
45 10D 0 0.01245 0.00000 0.00000 0.00167 0.00000
46 10D+1 0.00000 0.00532 0.00000 0.00000 0.00007
47 10D-1 0.00000 0.00000 0.00532 0.00000 0.00000
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00139 0.00000 0.00000 -0.00211 0.00000
51 11D+1 0.00000 0.00866 0.00000 0.00000 0.00021
52 11D-1 0.00000 0.00000 0.00866 0.00000 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 9PY 0.00031
17 9PZ 0.00000 0.00112
18 10D 0 0.00000 0.00000 0.00805
19 10D+1 0.00000 0.00000 0.00000 0.00532
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00532
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 0.00137 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00178 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00178
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 Si 1S 0.00000 0.00000 0.00003 0.00000 0.00000
29 2S 0.00000 0.00005 -0.00094 0.00000 0.00000
30 3S 0.00000 0.00040 0.00747 0.00000 0.00000
31 4S 0.00000 -0.00082 0.00223 0.00000 0.00000
32 5S 0.00000 -0.00150 -0.00023 0.00000 0.00000
33 6PX 0.00000 0.00000 0.00000 -0.00014 0.00000
34 6PY -0.00003 0.00000 0.00000 0.00000 -0.00014
35 6PZ 0.00000 0.00000 -0.00091 0.00000 0.00000
36 7PX 0.00000 0.00000 0.00000 0.00377 0.00000
37 7PY 0.00073 0.00000 0.00000 0.00000 0.00377
38 7PZ 0.00000 -0.00016 0.01245 0.00000 0.00000
39 8PX 0.00000 0.00000 0.00000 0.00532 0.00000
40 8PY 0.00258 0.00000 0.00000 0.00000 0.00532
41 8PZ 0.00000 -0.00098 0.00167 0.00000 0.00000
42 9PX 0.00000 0.00000 0.00000 0.00007 0.00000
43 9PY 0.00024 0.00000 0.00000 0.00000 0.00007
44 9PZ 0.00000 -0.00016 -0.00002 0.00000 0.00000
45 10D 0 0.00000 -0.00002 0.00154 0.00000 0.00000
46 10D+1 0.00000 0.00000 0.00000 0.00172 0.00000
47 10D-1 0.00007 0.00000 0.00000 0.00000 0.00172
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00000 -0.00014 -0.00012 0.00000 0.00000
51 11D+1 0.00000 0.00000 0.00000 0.00074 0.00000
52 11D-1 0.00021 0.00000 0.00000 0.00000 0.00074
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 10D+2 0.00000
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00118
24 11D+1 0.00000 0.00000 0.00000 0.00198
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00198
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 Si 1S 0.00000 0.00000 -0.00005 0.00000 0.00000
29 2S 0.00000 0.00000 0.00167 0.00000 0.00000
30 3S 0.00000 0.00000 -0.00043 0.00000 0.00000
31 4S 0.00000 0.00000 -0.00342 0.00000 0.00000
32 5S 0.00000 0.00000 -0.00041 0.00000 0.00000
33 6PX 0.00000 0.00000 0.00000 -0.00015 0.00000
34 6PY 0.00000 0.00000 0.00000 0.00000 -0.00015
35 6PZ 0.00000 0.00000 -0.00017 0.00000 0.00000
36 7PX 0.00000 0.00000 0.00000 0.00500 0.00000
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00500
38 7PZ 0.00000 0.00000 0.00139 0.00000 0.00000
39 8PX 0.00000 0.00000 0.00000 0.00866 0.00000
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00866
41 8PZ 0.00000 0.00000 -0.00211 0.00000 0.00000
42 9PX 0.00000 0.00000 0.00000 0.00021 0.00000
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00021
44 9PZ 0.00000 0.00000 -0.00014 0.00000 0.00000
45 10D 0 0.00000 0.00000 -0.00012 0.00000 0.00000
46 10D+1 0.00000 0.00000 0.00000 0.00074 0.00000
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00074
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00000 0.00000 -0.00012 0.00000 0.00000
51 11D+1 0.00000 0.00000 0.00000 0.00048 0.00000
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00048
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
28 2 Si 1S 0.00000 0.00000 2.15226
29 2S 0.00000 0.00000 -0.15357 2.28352
30 3S 0.00000 0.00000 -0.00146 -0.03732 0.53160
31 4S 0.00000 0.00000 0.00298 -0.09220 0.44056
32 5S 0.00000 0.00000 -0.00003 0.00075 -0.00515
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
41 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 4S 0.55493
32 5S 0.00213 0.00705
33 6PX 0.00000 0.00000 1.99584
34 6PY 0.00000 0.00000 0.00000 1.99584
35 6PZ 0.00000 0.00000 0.00000 0.00000 2.04342
36 7PX 0.00000 0.00000 -0.00069 0.00000 0.00000
37 7PY 0.00000 0.00000 0.00000 -0.00069 0.00000
38 7PZ 0.00000 0.00000 0.00000 0.00000 -0.03230
39 8PX 0.00000 0.00000 -0.00464 0.00000 0.00000
40 8PY 0.00000 0.00000 0.00000 -0.00464 0.00000
41 8PZ 0.00000 0.00000 0.00000 0.00000 -0.01033
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
44 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00014
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 7PX 0.09900
37 7PY 0.00000 0.09900
38 7PZ 0.00000 0.00000 0.33625
39 8PX 0.06666 0.00000 0.00000 0.11281
40 8PY 0.00000 0.06666 0.00000 0.00000 0.11281
41 8PZ 0.00000 0.00000 0.17259 0.00000 0.00000
42 9PX 0.00113 0.00000 0.00000 0.00368 0.00000
43 9PY 0.00000 0.00113 0.00000 0.00000 0.00368
44 9PZ 0.00000 0.00000 0.00303 0.00000 0.00000
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 8PZ 0.22669
42 9PX 0.00000 0.00031
43 9PY 0.00000 0.00000 0.00031
44 9PZ 0.00834 0.00000 0.00000 0.00112
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00805
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00137
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 10D+1 0.00532
47 10D-1 0.00000 0.00532
48 10D+2 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00118
51 11D+1 0.00178 0.00000 0.00000 0.00000 0.00000
52 11D-1 0.00000 0.00178 0.00000 0.00000 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54
51 11D+1 0.00198
52 11D-1 0.00000 0.00198
53 11D+2 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 Si 1S 2.00006 1.00003 1.00003 0.00000
2 2S 2.00544 1.00272 1.00272 0.00000
3 3S 0.96234 0.48117 0.48117 0.00000
4 4S 0.86056 0.43028 0.43028 0.00000
5 5S 0.01703 0.00852 0.00852 0.00000
6 6PX 1.98932 0.99534 0.99398 0.00136
7 6PY 1.98932 0.99534 0.99398 0.00136
8 6PZ 1.99349 0.99674 0.99674 0.00000
9 7PX 0.20074 0.19433 0.00641 0.18793
10 7PY 0.20074 0.19433 0.00641 0.18793
11 7PZ 0.63653 0.31826 0.31826 0.00000
12 8PX 0.26376 0.26422 -0.00046 0.26469
13 8PY 0.26376 0.26422 -0.00046 0.26469
14 8PZ 0.48431 0.24216 0.24216 0.00000
15 9PX 0.00892 0.00889 0.00002 0.00887
16 9PY 0.00892 0.00889 0.00002 0.00887
17 9PZ 0.00902 0.00451 0.00451 0.00000
18 10D 0 0.03259 0.01629 0.01629 0.00000
19 10D+1 0.01858 0.01858 0.00000 0.01859
20 10D-1 0.01858 0.01858 0.00000 0.01859
21 10D+2 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00137 -0.00069 -0.00069 0.00000
24 11D+1 0.01869 0.01863 0.00006 0.01857
25 11D-1 0.01869 0.01863 0.00006 0.01857
26 11D+2 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 2 Si 1S 2.00006 1.00003 1.00003 0.00000
29 2S 2.00544 1.00272 1.00272 0.00000
30 3S 0.96234 0.48117 0.48117 0.00000
31 4S 0.86056 0.43028 0.43028 0.00000
32 5S 0.01703 0.00852 0.00852 0.00000
33 6PX 1.98932 0.99534 0.99398 0.00136
34 6PY 1.98932 0.99534 0.99398 0.00136
35 6PZ 1.99349 0.99674 0.99674 0.00000
36 7PX 0.20074 0.19433 0.00641 0.18793
37 7PY 0.20074 0.19433 0.00641 0.18793
38 7PZ 0.63653 0.31826 0.31826 0.00000
39 8PX 0.26376 0.26422 -0.00046 0.26469
40 8PY 0.26376 0.26422 -0.00046 0.26469
41 8PZ 0.48431 0.24216 0.24216 0.00000
42 9PX 0.00892 0.00889 0.00002 0.00887
43 9PY 0.00892 0.00889 0.00002 0.00887
44 9PZ 0.00902 0.00451 0.00451 0.00000
45 10D 0 0.03259 0.01629 0.01629 0.00000
46 10D+1 0.01858 0.01858 0.00000 0.01859
47 10D-1 0.01858 0.01858 0.00000 0.01859
48 10D+2 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000
50 11D 0 -0.00137 -0.00069 -0.00069 0.00000
51 11D+1 0.01869 0.01863 0.00006 0.01857
52 11D-1 0.01869 0.01863 0.00006 0.01857
53 11D+2 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 Si 13.446735 0.553265
2 Si 0.553265 13.446735
Atomic-Atomic Spin Densities.
1 2
1 Si 0.702833 0.297167
2 Si 0.297167 0.702833
Mulliken charges and spin densities:
1 2
1 Si 0.000000 1.000000
2 Si 0.000000 1.000000
Sum of Mulliken charges = 0.00000 2.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Si 0.000000 1.000000
2 Si 0.000000 1.000000
Electronic spatial extent (au): <R**2>= 193.4036
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= -26.9617 YY= -26.9617 ZZ= -32.8927
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.9770 YY= 1.9770 ZZ= -3.9541
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -55.0152 YYYY= -55.0152 ZZZZ= -327.8469 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -18.3384 XXZZ= -55.2621 YYZZ= -55.2621
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 4.568245910203D+01 E-N=-1.470113665171D+03 KE= 5.776617536030D+02
Symmetry AG KE= 2.402888304177D+02
Symmetry B1G KE= 2.122014662009D-35
Symmetry B2G KE= 2.438240372898D+01
Symmetry B3G KE= 2.438240372898D+01
Symmetry AU KE= 1.489128365646D-34
Symmetry B1U KE= 2.382671689413D+02
Symmetry B2U KE= 2.517047339305D+01
Symmetry B3U KE= 2.517047339305D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (SGG)--O -68.812614 92.242570
2 (SGU)--O -68.812611 92.243258
3 (SGG)--O -6.157003 13.254771
4 (SGU)--O -6.156785 13.252697
5 (SGG)--O -4.261431 12.195810
6 (PIU)--O -4.261431 12.191499
7 (PIU)--O -4.261321 12.191499
8 (PIG)--O -4.261321 12.191202
9 (PIG)--O -4.255741 12.191202
10 (SGU)--O -4.254801 12.212702
11 (SGG)--O -0.727118 1.331901
12 (SGU)--O -0.496391 1.424927
13 (SGG)--O -0.311680 1.119363
14 (PIU)--O -0.311680 0.787476
15 (PIU)--O -0.308172 0.787476
16 (PIG)--V 0.009561 0.561628
17 (PIG)--V 0.009561 0.561628
18 (SGU)--V 0.044889 0.108692
19 (PIU)--V 0.068259 0.136609
20 (PIU)--V 0.069952 0.136609
21 (SGG)--V 0.069952 0.246277
22 (SGG)--V 0.079338 0.122585
23 (PIG)--V 0.102834 0.420310
24 (PIG)--V 0.102834 0.420310
25 (SGU)--V 0.150184 0.516027
26 (DLTG)--V 0.163630 0.281294
27 (DLTG)--V 0.163630 0.281294
28 (SGU)--V 0.194305 0.553824
29 (PIU)--V 0.237161 0.379709
30 (PIU)--V 0.237161 0.379709
31 (DLTU)--V 0.270940 0.347306
32 (DLTU)--V 0.270940 0.347306
33 (SGG)--V 0.277321 0.462537
34 (PIG)--V 0.358473 0.571635
35 (PIG)--V 0.358473 0.571635
36 (SGU)--V 0.373026 1.080122
37 (PIU)--V 0.518668 1.638787
38 (PIU)--V 0.518668 1.638787
39 (SGG)--V 0.556618 1.748377
40 (SGG)--V 0.580562 1.101965
41 (PIG)--V 0.614515 1.917115
42 (PIG)--V 0.614515 1.917115
43 (SGU)--V 0.626544 1.839075
44 (PIU)--V 0.627283 1.300107
45 (PIU)--V 0.627283 1.300107
46 (DLTG)--V 0.652672 1.073324
47 (DLTG)--V 0.652672 1.073324
48 (DLTU)--V 0.720994 1.160185
49 (DLTU)--V 0.720994 1.160185
50 (SGG)--V 0.782989 1.715125
51 (PIG)--V 0.854450 1.404514
52 (PIG)--V 0.854450 1.404514
53 (SGU)--V 0.956222 2.442945
54 (SGU)--V 1.180938 1.795391
Total kinetic energy from orbitals= 5.792367057840D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Si(29) 0.00000 0.00000 0.00000 0.00000
2 Si(29) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.325475 0.325475 -0.650950
2 Atom 0.325475 0.325475 -0.650950
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 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 -0.6510 69.055 24.641 23.034 0.0000 0.0000 1.0000
1 Si(29) Bbb 0.3255 -34.528 -12.320 -11.517 0.0000 1.0000 0.0000
Bcc 0.3255 -34.528 -12.320 -11.517 1.0000 0.0000 0.0000
Baa -0.6510 69.055 24.641 23.034 0.0000 0.0000 1.0000
2 Si(29) Bbb 0.3255 -34.528 -12.320 -11.517 0.0013 1.0000 0.0000
Bcc 0.3255 -34.528 -12.320 -11.517 1.0000 -0.0013 0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Thu Apr 4 19:35:19 2019, MaxMem= 13421772800 cpu: 6.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\Si2(3)\LOOS\04-Apr-20
19\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,3\Si\Si,1,2.270
42797\\Version=ES64L-G09RevD.01\State=3-SGG\HF=-577.7608055\MP2=-577.8
968009\MP3=-577.9244626\PUHF=-577.7608055\PMP2-0=-577.8968009\MP4SDQ=-
577.9285539\CCSD=-577.9286276\CCSD(T)=-577.9368449\RMSD=2.264e-09\PG=D
*H [C*(Si1.Si1)]\\@
WHAT THE SLIME CONTAINS, THE GLOWING REVEALS
BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT.
-- LEONARD THURNEYSSER, 1531-1596
DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD
Job cpu time: 0 days 0 hours 40 minutes 24.5 seconds.
File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Thu Apr 4 19:35:19 2019.
Reference in New Issue View Git Blame Copy Permalink