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srDFT_G2/Ref/Molecules/g09/SiH2_1A1.out

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g09 output files
2019-03-26 09:43:27 +01:00
Entering Gaussian System, Link 0=g09
Input=SiH2_1A1.inp
Output=SiH2_1A1.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40041.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40042.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
26-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVDZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Tue Mar 26 00:10:59 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Si
X 1 1.
H 1 R 2 A
H 1 R 2 A 3 180. 0
Variables:
R 1.52562
A 45.67373
NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3
IAtWgt= 28 1 1
AtmWgt= 27.9769284 1.0078250 1.0078250
NucSpn= 0 1 1
AtZEff= 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460 2.7928460
AtZNuc= 14.0000000 1.0000000 1.0000000
Leave Link 101 at Tue Mar 26 00:10:59 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 14 0 0.000000 0.000000 0.000000
2 1 0 1.091384 0.000000 1.066015
3 1 0 -1.091384 0.000000 1.066015
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 Si 0.000000
2 H 1.525617 0.000000
3 H 1.525617 2.182768 0.000000
Stoichiometry H2Si
Framework group C2V[C2(Si),SGV(H2)]
Deg. of freedom 2
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 14 0 0.000000 0.000000 0.133252
2 1 0 0.000000 1.091384 -0.932763
3 1 0 0.000000 -1.091384 -0.932763
---------------------------------------------------------------------
Rotational constants (GHZ): 236.5318253 210.4974699 111.3782728
Leave Link 202 at Tue Mar 26 00:10:59 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 10 primitive shells out of 60 were deleted.
AO basis set (Overlap normalization):
Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.251809438826
0.7886000000D+05 0.2702091351D-03
0.1182000000D+05 0.2095396936D-02
0.2692000000D+04 0.1084122576D-01
0.7634000000D+03 0.4363783127D-01
0.2496000000D+03 0.1375247993D+00
0.9028000000D+02 0.3163244534D+00
0.3529000000D+02 0.4179629285D+00
0.1451000000D+02 0.2098882371D+00
0.4053000000D+01 0.1615411384D-01
Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.251809438826
0.2692000000D+04 -0.6381459875D-04
0.7634000000D+03 -0.2017358541D-03
0.2496000000D+03 -0.3736158831D-02
0.9028000000D+02 -0.1629459583D-01
0.3529000000D+02 -0.8316291647D-01
0.1451000000D+02 -0.4542923975D-01
0.4053000000D+01 0.5166796286D+00
0.1482000000D+01 0.5842349871D+00
Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.251809438826
0.2692000000D+04 -0.2564766326D-05
0.7634000000D+03 0.9059832756D-05
0.9028000000D+02 0.5287894452D-03
0.3529000000D+02 0.1972166806D-02
0.1451000000D+02 0.4312525404D-02
0.4053000000D+01 -0.6824649980D-01
0.1482000000D+01 -0.3481863201D+00
0.2517000000D+00 0.1169658641D+01
Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.251809438826
0.9243000000D-01 0.1000000000D+01
Atom Si1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.251809438826
0.3159000000D+03 0.3948866915D-02
0.7442000000D+02 0.3004244620D-01
0.2348000000D+02 0.1279721966D+00
0.8488000000D+01 0.3227405721D+00
0.3217000000D+01 0.4587505918D+00
0.1229000000D+01 0.2686619932D+00
Atom Si1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.251809438826
0.7442000000D+02 0.4294247736D-03
0.2348000000D+02 -0.1915009785D-02
0.8488000000D+01 0.1313176898D-02
0.3217000000D+01 -0.3749655624D-01
0.1229000000D+01 0.7285614267D-01
0.2964000000D+00 0.9672092266D+00
Atom Si1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.251809438826
0.8768000000D-01 0.1000000000D+01
Atom Si1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.251809438826
0.2750000000D+00 0.1000000000D+01
Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 2.062416893914 -1.762666071784
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H2 Shell 10 S 1 bf 20 - 20 0.000000000000 2.062416893914 -1.762666071784
0.1220000000D+00 0.1000000000D+01
Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 2.062416893914 -1.762666071784
0.7270000000D+00 0.1000000000D+01
Atom H3 Shell 12 S 3 bf 24 - 24 0.000000000000 -2.062416893914 -1.762666071784
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H3 Shell 13 S 1 bf 25 - 25 0.000000000000 -2.062416893914 -1.762666071784
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 14 P 1 bf 26 - 28 0.000000000000 -2.062416893914 -1.762666071784
0.7270000000D+00 0.1000000000D+01
There are 14 symmetry adapted cartesian basis functions of A1 symmetry.
There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
There are 5 symmetry adapted cartesian basis functions of B1 symmetry.
There are 8 symmetry adapted cartesian basis functions of B2 symmetry.
There are 13 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 5 symmetry adapted basis functions of B1 symmetry.
There are 8 symmetry adapted basis functions of B2 symmetry.
28 basis functions, 85 primitive gaussians, 29 cartesian basis functions
8 alpha electrons 8 beta electrons
nuclear repulsion energy 9.9545476203 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Tue Mar 26 00:10:59 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 28 RedAO= T EigKep= 3.41D-02 NBF= 13 2 5 8
NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 5 8
Leave Link 302 at Tue Mar 26 00:10:59 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Mar 26 00:10:59 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -289.738114231391
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1)
Virtual (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (A2) (B1)
(B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Tue Mar 26 00:11:00 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=952004.
IVT= 21551 IEndB= 21551 NGot= 33554432 MDV= 33485906
LenX= 33485906 LenY= 33484624
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= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -290.003948254863
DIIS: error= 2.83D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -290.003948254863 IErMin= 1 ErrMin= 2.83D-02
ErrMax= 2.83D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-02 BMatP= 2.35D-02
IDIUse=3 WtCom= 7.17D-01 WtEn= 2.83D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.360 Goal= None Shift= 0.000
GapD= 0.360 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=4.78D-03 MaxDP=3.11D-02 OVMax= 3.04D-02
Cycle 2 Pass 1 IDiag 1:
E= -290.010725220062 Delta-E= -0.006776965199 Rises=F Damp=T
DIIS: error= 1.41D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -290.010725220062 IErMin= 2 ErrMin= 1.41D-02
ErrMax= 1.41D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-03 BMatP= 2.35D-02
IDIUse=3 WtCom= 8.59D-01 WtEn= 1.41D-01
Coeff-Com: -0.107D+01 0.207D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.921D+00 0.192D+01
Gap= 0.348 Goal= None Shift= 0.000
RMSDP=3.14D-03 MaxDP=2.25D-02 DE=-6.78D-03 OVMax= 5.99D-03
Cycle 3 Pass 1 IDiag 1:
E= -290.018322026253 Delta-E= -0.007596806191 Rises=F Damp=F
DIIS: error= 6.32D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -290.018322026253 IErMin= 3 ErrMin= 6.32D-04
ErrMax= 6.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 6.39D-03
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.32D-03
Coeff-Com: 0.299D+00-0.600D+00 0.130D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.297D+00-0.596D+00 0.130D+01
Gap= 0.348 Goal= None Shift= 0.000
RMSDP=4.24D-04 MaxDP=4.97D-03 DE=-7.60D-03 OVMax= 2.37D-03
Cycle 4 Pass 1 IDiag 1:
E= -290.018349625131 Delta-E= -0.000027598878 Rises=F Damp=F
DIIS: error= 1.04D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -290.018349625131 IErMin= 4 ErrMin= 1.04D-04
ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-07 BMatP= 1.05D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03
Coeff-Com: -0.271D-01 0.567D-01-0.216D+00 0.119D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.271D-01 0.567D-01-0.216D+00 0.119D+01
Gap= 0.348 Goal= None Shift= 0.000
RMSDP=6.43D-05 MaxDP=5.57D-04 DE=-2.76D-05 OVMax= 5.40D-04
Cycle 5 Pass 1 IDiag 1:
E= -290.018350385720 Delta-E= -0.000000760589 Rises=F Damp=F
DIIS: error= 1.96D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -290.018350385720 IErMin= 5 ErrMin= 1.96D-05
ErrMax= 1.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-09 BMatP= 1.85D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.285D-02 0.495D-02 0.105D-01-0.289D+00 0.128D+01
Coeff: -0.285D-02 0.495D-02 0.105D-01-0.289D+00 0.128D+01
Gap= 0.348 Goal= None Shift= 0.000
RMSDP=1.39D-05 MaxDP=7.90D-05 DE=-7.61D-07 OVMax= 1.52D-04
Cycle 6 Pass 1 IDiag 1:
E= -290.018350425076 Delta-E= -0.000000039356 Rises=F Damp=F
DIIS: error= 2.58D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -290.018350425076 IErMin= 6 ErrMin= 2.58D-06
ErrMax= 2.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-10 BMatP= 8.50D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.920D-03-0.173D-02 0.203D-02 0.372D-01-0.310D+00 0.127D+01
Coeff: 0.920D-03-0.173D-02 0.203D-02 0.372D-01-0.310D+00 0.127D+01
Gap= 0.348 Goal= None Shift= 0.000
RMSDP=1.91D-06 MaxDP=1.26D-05 DE=-3.94D-08 OVMax= 2.30D-05
Cycle 7 Pass 1 IDiag 1:
E= -290.018350426010 Delta-E= -0.000000000934 Rises=F Damp=F
DIIS: error= 3.77D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -290.018350426010 IErMin= 7 ErrMin= 3.77D-07
ErrMax= 3.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-12 BMatP= 2.19D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.129D-03 0.249D-03-0.607D-03-0.126D-02 0.345D-01-0.245D+00
Coeff-Com: 0.121D+01
Coeff: -0.129D-03 0.249D-03-0.607D-03-0.126D-02 0.345D-01-0.245D+00
Coeff: 0.121D+01
Gap= 0.348 Goal= None Shift= 0.000
RMSDP=1.96D-07 MaxDP=1.53D-06 DE=-9.34D-10 OVMax= 2.28D-06
Cycle 8 Pass 1 IDiag 1:
E= -290.018350426020 Delta-E= -0.000000000010 Rises=F Damp=F
DIIS: error= 5.15D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -290.018350426020 IErMin= 8 ErrMin= 5.15D-08
ErrMax= 5.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-14 BMatP= 2.83D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.293D-04-0.570D-04 0.165D-03 0.123D-04-0.753D-02 0.607D-01
Coeff-Com: -0.347D+00 0.129D+01
Coeff: 0.293D-04-0.570D-04 0.165D-03 0.123D-04-0.753D-02 0.607D-01
Coeff: -0.347D+00 0.129D+01
Gap= 0.348 Goal= None Shift= 0.000
RMSDP=5.34D-08 MaxDP=7.27D-07 DE=-9.95D-12 OVMax= 3.68D-07
Cycle 9 Pass 1 IDiag 1:
E= -290.018350426021 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 1.08D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -290.018350426021 IErMin= 9 ErrMin= 1.08D-08
ErrMax= 1.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-15 BMatP= 4.31D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.330D-05 0.645D-05-0.238D-04 0.215D-04 0.117D-02-0.101D-01
Coeff-Com: 0.634D-01-0.385D+00 0.133D+01
Coeff: -0.330D-05 0.645D-05-0.238D-04 0.215D-04 0.117D-02-0.101D-01
Coeff: 0.634D-01-0.385D+00 0.133D+01
Gap= 0.348 Goal= None Shift= 0.000
RMSDP=9.86D-09 MaxDP=1.18D-07 DE=-4.55D-13 OVMax= 6.83D-08
SCF Done: E(ROHF) = -290.018350426 A.U. after 9 cycles
NFock= 9 Conv=0.99D-08 -V/T= 2.0002
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 2.899745657871D+02 PE=-7.115702439802D+02 EE= 1.216227801468D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Mar 26 00:11:00 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 2.29D-04
Largest core mixing into a valence orbital is 9.71D-05
Largest valence mixing into a core orbital is 2.29D-04
Largest core mixing into a valence orbital is 9.71D-05
Range of M.O.s used for correlation: 6 28
NBasis= 28 NAE= 8 NBE= 8 NFC= 5 NFV= 0
NROrb= 23 NOA= 3 NOB= 3 NVA= 20 NVB= 20
Singles contribution to E2= -0.2871589085D-16
Leave Link 801 at Tue Mar 26 00:11:00 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 3 LenV= 33363326
LASXX= 4256 LTotXX= 4256 LenRXX= 9392
LTotAB= 5136 MaxLAS= 23805 LenRXY= 0
NonZer= 13648 LenScr= 720896 LnRSAI= 23805
LnScr1= 720896 LExtra= 0 Total= 1474989
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 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.
ModeAB= 4 MOrb= 3 LenV= 33363326
LASXX= 4256 LTotXX= 4256 LenRXX= 8068
LTotAB= 3812 MaxLAS= 23805 LenRXY= 0
NonZer= 12324 LenScr= 720896 LnRSAI= 23805
LnScr1= 720896 LExtra= 0 Total= 1473665
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
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 = 0.2522890225D-02 E2= -0.4566848637D-02
alpha-beta T2 = 0.4176596270D-01 E2= -0.7919927808D-01
beta-beta T2 = 0.2522890225D-02 E2= -0.4566848637D-02
ANorm= 0.1023138184D+01
E2 = -0.8833297535D-01 EUMP2 = -0.29010668340137D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.29001835043D+03 E(PMP2)= -0.29010668340D+03
Leave Link 804 at Tue Mar 26 00:11:01 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 5 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=905543.
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= 406 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= 24
NAB= 9 NAA= 3 NBB= 3.
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
MP4(R+Q)= 0.23232811D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.9791408D-02 conv= 1.00D-05.
RLE energy= -0.0864819083
E3= -0.21342123D-01 EROMP3= -0.29012802552D+03
E4(SDQ)= -0.51413163D-02 ROMP4(SDQ)= -0.29013316684D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.86442288E-01 E(Corr)= -290.10479271
NORM(A)= 0.10220218D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 2.0140178D-01 conv= 1.00D-05.
RLE energy= -0.0898287286
DE(Corr)= -0.10736771 E(CORR)= -290.12571813 Delta=-2.09D-02
NORM(A)= 0.10239358D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.8018932D-01 conv= 1.00D-05.
RLE energy= -0.0963826444
DE(Corr)= -0.10831202 E(CORR)= -290.12666245 Delta=-9.44D-04
NORM(A)= 0.10284908D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.3740271D-01 conv= 1.00D-05.
RLE energy= -0.1113414816
DE(Corr)= -0.11039998 E(CORR)= -290.12875041 Delta=-2.09D-03
NORM(A)= 0.10418174D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 3.7463408D-02 conv= 1.00D-05.
RLE energy= -0.1202909576
DE(Corr)= -0.11514670 E(CORR)= -290.13349713 Delta=-4.75D-03
NORM(A)= 0.10516468D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 2.3631476D-02 conv= 1.00D-05.
RLE energy= -0.1167308091
DE(Corr)= -0.11787594 E(CORR)= -290.13622637 Delta=-2.73D-03
NORM(A)= 0.10476638D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.0042163D-03 conv= 1.00D-05.
RLE energy= -0.1168418661
DE(Corr)= -0.11679254 E(CORR)= -290.13514297 Delta= 1.08D-03
NORM(A)= 0.10478761D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 2.9448882D-04 conv= 1.00D-05.
RLE energy= -0.1168450246
DE(Corr)= -0.11683754 E(CORR)= -290.13518797 Delta=-4.50D-05
NORM(A)= 0.10478920D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.0688107D-04 conv= 1.00D-05.
RLE energy= -0.1168358197
DE(Corr)= -0.11683959 E(CORR)= -290.13519002 Delta=-2.05D-06
NORM(A)= 0.10478763D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.9657991D-05 conv= 1.00D-05.
RLE energy= -0.1168356219
DE(Corr)= -0.11683577 E(CORR)= -290.13518619 Delta= 3.83D-06
NORM(A)= 0.10478757D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 6.4367900D-06 conv= 1.00D-05.
RLE energy= -0.1168357605
DE(Corr)= -0.11683569 E(CORR)= -290.13518612 Delta= 7.29D-08
NORM(A)= 0.10478760D+01
CI/CC converged in 11 iterations to DelEn= 7.29D-08 Conv= 1.00D-07 ErrA1= 6.44D-06 Conv= 1.00D-05
Dominant configurations:
***********************
Spin Case I J A B Value
ABAB 8 8 9 9 -0.106230D+00
Largest amplitude= 1.06D-01
Time for triples= 1.19 seconds.
T4(CCSD)= -0.22988711D-02
T5(CCSD)= 0.52486692D-04
CCSD(T)= -0.29013743250D+03
Discarding MO integrals.
Leave Link 913 at Tue Mar 26 00:11:08 2019, MaxMem= 33554432 cpu: 3.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1)
Virtual (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B1)
(B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -68.80509 -6.14985 -4.25338 -4.25115 -4.25003
Alpha occ. eigenvalues -- -0.67415 -0.45362 -0.33779
Alpha virt. eigenvalues -- 0.01024 0.15403 0.20625 0.39093 0.42413
Alpha virt. eigenvalues -- 0.46220 0.48321 0.52475 0.53152 0.53589
Alpha virt. eigenvalues -- 0.60761 0.65972 0.89481 1.06785 1.58721
Alpha virt. eigenvalues -- 1.63680 1.71792 1.81282 2.17000 2.20544
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (B1)--O (B2)--O (A1)--O
Eigenvalues -- -68.80509 -6.14985 -4.25338 -4.25115 -4.25003
1 1 Si 1S 1.00085 -0.26481 0.00000 0.00000 -0.00189
2 2S -0.00315 1.03255 0.00000 0.00000 0.00724
3 3S 0.00060 0.03100 0.00000 0.00000 -0.00173
4 4S -0.00043 -0.01565 0.00000 0.00000 0.00177
5 5PX 0.00000 0.00000 0.99384 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.99456 0.00000
7 5PZ -0.00006 -0.00638 0.00000 0.00000 0.99486
8 6PX 0.00000 0.00000 0.02141 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.01853 0.00000
10 6PZ -0.00003 -0.00174 0.00000 0.00000 0.01733
11 7PX 0.00000 0.00000 -0.00359 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 -0.00269 0.00000
13 7PZ 0.00007 0.00339 0.00000 0.00000 -0.00270
14 8D 0 0.00000 -0.00012 0.00000 0.00000 -0.00033
15 8D+1 0.00000 0.00000 -0.00033 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 -0.00052 0.00000
17 8D+2 -0.00001 0.00015 0.00000 0.00000 -0.00006
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S -0.00006 -0.00093 0.00000 0.00029 -0.00050
20 2S 0.00010 0.00384 0.00000 0.00046 -0.00083
21 3PX 0.00000 0.00000 -0.00020 0.00000 0.00000
22 3PY 0.00003 0.00030 0.00000 -0.00036 0.00032
23 3PZ -0.00003 -0.00029 0.00000 0.00031 -0.00049
24 3 H 1S -0.00006 -0.00093 0.00000 -0.00029 -0.00050
25 2S 0.00010 0.00384 0.00000 -0.00046 -0.00083
26 3PX 0.00000 0.00000 -0.00020 0.00000 0.00000
27 3PY -0.00003 -0.00030 0.00000 -0.00036 -0.00032
28 3PZ -0.00003 -0.00029 0.00000 -0.00031 -0.00049
6 7 8 9 10
(A1)--O (B2)--O (A1)--O (B1)--V (B2)--V
Eigenvalues -- -0.67415 -0.45362 -0.33779 0.01024 0.15403
1 1 Si 1S 0.05490 0.00000 0.03317 0.00000 0.00000
2 2S -0.21925 0.00000 -0.14006 0.00000 0.00000
3 3S 0.42159 0.00000 0.26313 0.00000 0.00000
4 4S 0.28422 0.00000 0.46072 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 -0.17366 0.00000
6 5PY 0.00000 -0.15318 0.00000 0.00000 -0.10175
7 5PZ 0.05509 0.00000 -0.16981 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.33774 0.00000
9 6PY 0.00000 0.33375 0.00000 0.00000 0.19195
10 6PZ -0.10295 0.00000 0.38803 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.76064 0.00000
12 7PY 0.00000 0.16944 0.00000 0.00000 1.38280
13 7PZ -0.01939 0.00000 0.33861 0.00000 0.00000
14 8D 0 0.01422 0.00000 -0.03056 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 -0.01406 0.00000
16 8D-1 0.00000 -0.10778 0.00000 0.00000 0.08473
17 8D+2 -0.02410 0.00000 0.04113 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.22662 0.30723 -0.17169 0.00000 -0.14979
20 2S 0.08784 0.21780 -0.14987 0.00000 -0.98892
21 3PX 0.00000 0.00000 0.00000 0.00937 0.00000
22 3PY -0.01397 -0.00822 0.00609 0.00000 0.01238
23 3PZ 0.01384 0.01336 0.00012 0.00000 -0.00432
24 3 H 1S 0.22662 -0.30723 -0.17169 0.00000 0.14979
25 2S 0.08784 -0.21780 -0.14987 0.00000 0.98892
26 3PX 0.00000 0.00000 0.00000 0.00937 0.00000
27 3PY 0.01397 -0.00822 -0.00609 0.00000 0.01238
28 3PZ 0.01384 -0.01336 0.00012 0.00000 0.00432
11 12 13 14 15
(A1)--V (A1)--V (B2)--V (A1)--V (B1)--V
Eigenvalues -- 0.20625 0.39093 0.42413 0.46220 0.48321
1 1 Si 1S 0.03102 -0.05598 0.00000 -0.04879 0.00000
2 2S -0.15622 -0.15225 0.00000 -0.10252 0.00000
3 3S 0.21654 -1.32766 0.00000 -1.09660 0.00000
4 4S 1.85517 1.77325 0.00000 1.66577 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.31212
6 5PY 0.00000 0.00000 -0.22988 0.00000 0.00000
7 5PZ 0.07346 -0.09073 0.00000 0.23616 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 1.31127
9 6PY 0.00000 0.00000 1.01686 0.00000 0.00000
10 6PZ -0.15203 0.45549 0.00000 -1.02686 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -1.06564
12 7PY 0.00000 0.00000 -0.51020 0.00000 0.00000
13 7PZ -1.58377 -0.85436 0.00000 0.55536 0.00000
14 8D 0 -0.01231 -0.12486 0.00000 0.02420 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.07457
16 8D-1 0.00000 0.00000 -0.24425 0.00000 0.00000
17 8D+2 0.07197 0.30754 0.00000 0.08608 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S -0.07591 -0.26894 0.25232 0.08436 0.00000
20 2S -1.56150 -0.14462 -0.73346 -0.50160 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 0.02609
22 3PY 0.00399 0.00943 0.00179 -0.01243 0.00000
23 3PZ -0.00603 -0.01353 0.00768 -0.00901 0.00000
24 3 H 1S -0.07591 -0.26894 -0.25232 0.08436 0.00000
25 2S -1.56150 -0.14462 0.73346 -0.50160 0.00000
26 3PX 0.00000 0.00000 0.00000 0.00000 0.02609
27 3PY -0.00399 -0.00943 0.00179 0.01243 0.00000
28 3PZ -0.00603 -0.01353 -0.00768 -0.00901 0.00000
16 17 18 19 20
(A1)--V (A2)--V (B1)--V (B2)--V (A1)--V
Eigenvalues -- 0.52475 0.53152 0.53589 0.60761 0.65972
1 1 Si 1S 0.00611 0.00000 0.00000 0.00000 -0.05040
2 2S 0.01576 0.00000 0.00000 0.00000 -0.20703
3 3S 0.14385 0.00000 0.00000 0.00000 -1.33772
4 4S -0.27098 0.00000 0.00000 0.00000 3.52797
5 5PX 0.00000 0.00000 -0.03241 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.17279 0.00000
7 5PZ -0.01468 0.00000 0.00000 0.00000 -0.10033
8 6PX 0.00000 0.00000 0.12767 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 -0.70564 0.00000
10 6PZ 0.05331 0.00000 0.00000 0.00000 0.43178
11 7PX 0.00000 0.00000 -0.06905 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 1.59464 0.00000
13 7PZ 0.06973 0.00000 0.00000 0.00000 -1.80640
14 8D 0 0.85876 0.00000 0.00000 0.00000 0.43813
15 8D+1 0.00000 0.00000 0.97611 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 -0.87140 0.00000
17 8D+2 0.41414 0.00000 0.00000 0.00000 -0.82275
18 8D-2 0.00000 0.97647 0.00000 0.00000 0.00000
19 2 H 1S -0.02334 0.00000 0.00000 0.30721 0.21772
20 2S 0.11679 0.00000 0.00000 -1.49630 -1.90786
21 3PX 0.00000 0.04776 -0.04177 0.00000 0.00000
22 3PY -0.04302 0.00000 0.00000 0.03796 0.04765
23 3PZ -0.04684 0.00000 0.00000 -0.06077 -0.04025
24 3 H 1S -0.02334 0.00000 0.00000 -0.30721 0.21772
25 2S 0.11679 0.00000 0.00000 1.49630 -1.90786
26 3PX 0.00000 -0.04776 -0.04177 0.00000 0.00000
27 3PY 0.04302 0.00000 0.00000 0.03796 -0.04765
28 3PZ -0.04684 0.00000 0.00000 0.06077 -0.04025
21 22 23 24 25
(A1)--V (B2)--V (B2)--V (A2)--V (B1)--V
Eigenvalues -- 0.89481 1.06785 1.58721 1.63680 1.71792
1 1 Si 1S -0.01897 0.00000 0.00000 0.00000 0.00000
2 2S 0.06537 0.00000 0.00000 0.00000 0.00000
3 3S -0.20575 0.00000 0.00000 0.00000 0.00000
4 4S 0.40546 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.04297
6 5PY 0.00000 0.10392 0.02157 0.00000 0.00000
7 5PZ -0.12627 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.13933
9 6PY 0.00000 -0.38283 -0.01422 0.00000 0.00000
10 6PZ 0.46412 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.15985
12 7PY 0.00000 0.03735 -0.13039 0.00000 0.00000
13 7PZ -0.24656 0.00000 0.00000 0.00000 0.00000
14 8D 0 -0.23116 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.39346
16 8D-1 0.00000 0.98410 0.03598 0.00000 0.00000
17 8D+2 0.58607 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 -0.39915 0.00000
19 2 H 1S 0.94855 1.00010 0.14703 0.00000 0.00000
20 2S -0.71526 -0.53111 -0.12262 0.00000 0.00000
21 3PX 0.00000 0.00000 0.00000 0.74517 0.76472
22 3PY 0.07206 -0.03797 0.60377 0.00000 0.00000
23 3PZ -0.00016 -0.09744 0.38973 0.00000 0.00000
24 3 H 1S 0.94855 -1.00010 -0.14703 0.00000 0.00000
25 2S -0.71526 0.53111 0.12262 0.00000 0.00000
26 3PX 0.00000 0.00000 0.00000 -0.74517 0.76472
27 3PY -0.07206 -0.03797 0.60377 0.00000 0.00000
28 3PZ -0.00016 0.09744 -0.38973 0.00000 0.00000
26 27 28
(A1)--V (B2)--V (A1)--V
Eigenvalues -- 1.81282 2.17000 2.20544
1 1 Si 1S -0.01008 0.00000 0.02997
2 2S -0.01013 0.00000 -0.10120
3 3S -0.22757 0.00000 0.42569
4 4S 0.11856 0.00000 1.05273
5 5PX 0.00000 0.00000 0.00000
6 5PY 0.00000 0.15943 0.00000
7 5PZ 0.00236 0.00000 0.14181
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.00000 -0.90665 0.00000
10 6PZ 0.08821 0.00000 -0.80820
11 7PX 0.00000 0.00000 0.00000
12 7PY 0.00000 -0.44366 0.00000
13 7PZ -0.21656 0.00000 -0.46696
14 8D 0 0.46991 0.00000 0.39567
15 8D+1 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.99968 0.00000
17 8D+2 0.29398 0.00000 -0.36794
18 8D-2 0.00000 0.00000 0.00000
19 2 H 1S -0.05125 0.43259 -0.30197
20 2S 0.03314 0.67282 -0.72709
21 3PX 0.00000 0.00000 0.00000
22 3PY 0.35489 -0.58417 0.83778
23 3PZ 0.71153 0.80244 -0.45345
24 3 H 1S -0.05125 -0.43259 -0.30197
25 2S 0.03314 -0.67282 -0.72709
26 3PX 0.00000 0.00000 0.00000
27 3PY -0.35489 -0.58417 -0.83778
28 3PZ 0.71153 -0.80244 -0.45345
Alpha Density Matrix:
1 2 3 4 5
1 1 Si 1S 1.07593
2 2S -0.29327 1.13390
3 3S 0.02427 -0.09729 0.24794
4 4S 0.03460 -0.14299 0.24056 0.29329
5 5PX 0.00000 0.00000 0.00000 0.00000 0.98772
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00285 0.01231 -0.02338 -0.06071 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.02128
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00761 -0.03344 0.05861 0.14957 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00357
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00935 -0.03969 0.08103 0.15043 0.00000
14 8D 0 -0.00020 0.00104 -0.00205 -0.01004 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00033
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 -0.00032 0.00067 0.01210 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.00694 -0.02660 0.05034 -0.01468 0.00000
20 2S -0.00107 0.00569 -0.00228 -0.04415 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00020
22 3PY -0.00061 0.00252 -0.00428 -0.00117 0.00000
23 3PZ 0.00081 -0.00336 0.00586 0.00399 0.00000
24 3 H 1S 0.00694 -0.02660 0.05034 -0.01468 0.00000
25 2S -0.00107 0.00569 -0.00228 -0.04415 0.00000
26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00020
27 3PY 0.00061 -0.00252 0.00428 0.00117 0.00000
28 3PZ 0.00081 -0.00336 0.00586 0.00399 0.00000
6 7 8 9 10
6 5PY 1.01261
7 5PZ 0.00000 1.02167
8 6PX 0.00000 0.00000 0.00046
9 6PY -0.03269 0.00000 0.00000 0.11173
10 6PZ 0.00000 -0.05431 0.00000 0.00000 0.16147
11 7PX 0.00000 0.00000 -0.00008 0.00000 0.00000
12 7PY -0.02863 0.00000 0.00000 0.05650 0.00000
13 7PZ 0.00000 -0.06128 0.00000 0.00000 0.13333
14 8D 0 0.00000 0.00565 0.00000 0.00000 -0.01333
15 8D+1 0.00000 0.00000 -0.00001 0.00000 0.00000
16 8D-1 0.01599 0.00000 0.00000 -0.03598 0.00000
17 8D+2 0.00000 -0.00837 0.00000 0.00000 0.01844
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S -0.04678 0.04115 0.00000 0.10254 -0.08996
20 2S -0.03291 0.02944 0.00000 0.07270 -0.06722
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00091 -0.00149 0.00000 -0.00275 0.00381
23 3PZ -0.00174 0.00026 0.00000 0.00446 -0.00138
24 3 H 1S 0.04678 0.04115 0.00000 -0.10254 -0.08996
25 2S 0.03291 0.02944 0.00000 -0.07270 -0.06722
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 3PY 0.00091 0.00149 0.00000 -0.00275 -0.00381
28 3PZ 0.00174 0.00026 0.00000 -0.00446 -0.00138
11 12 13 14 15
11 7PX 0.00001
12 7PY 0.00000 0.02872
13 7PZ 0.00000 0.00000 0.11505
14 8D 0 0.00000 0.00000 -0.01062 0.00114
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 -0.01826 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.01440 -0.00160 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.00000 0.05206 -0.06253 0.00847 0.00000
20 2S 0.00000 0.03690 -0.05244 0.00583 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00000 -0.00139 0.00233 -0.00038 0.00000
23 3PZ 0.00000 0.00226 -0.00023 0.00019 0.00000
24 3 H 1S 0.00000 -0.05206 -0.06253 0.00847 0.00000
25 2S 0.00000 -0.03690 -0.05244 0.00583 0.00000
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 3PY 0.00000 -0.00139 -0.00233 0.00038 0.00000
28 3PZ 0.00000 -0.00226 -0.00023 0.00019 0.00000
16 17 18 19 20
16 8D-1 0.01162
17 8D+2 0.00000 0.00227
18 8D-2 0.00000 0.00000 0.00000
19 2 H 1S -0.03311 -0.01252 0.00000 0.17523
20 2S -0.02347 -0.00828 0.00000 0.11255 0.07763
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00089 0.00059 0.00000 -0.00674 -0.00393
23 3PZ -0.00144 -0.00033 0.00000 0.00722 0.00411
24 3 H 1S 0.03311 -0.01252 0.00000 -0.01355 -0.02128
25 2S 0.02347 -0.00828 0.00000 -0.02128 -0.01724
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 3PY 0.00089 -0.00059 0.00000 0.00169 0.00035
28 3PZ 0.00144 -0.00033 0.00000 -0.00099 -0.00171
21 22 23 24 25
21 3PX 0.00000
22 3PY 0.00000 0.00030
23 3PZ 0.00000 -0.00030 0.00037
24 3 H 1S 0.00000 -0.00169 -0.00099 0.17523
25 2S 0.00000 -0.00035 -0.00171 0.11255 0.07763
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 3PY 0.00000 -0.00016 0.00008 0.00674 0.00393
28 3PZ 0.00000 -0.00008 0.00001 0.00722 0.00411
26 27 28
26 3PX 0.00000
27 3PY 0.00000 0.00030
28 3PZ 0.00000 0.00030 0.00037
Beta Density Matrix:
1 2 3 4 5
1 1 Si 1S 1.07593
2 2S -0.29327 1.13390
3 3S 0.02427 -0.09729 0.24794
4 4S 0.03460 -0.14299 0.24056 0.29329
5 5PX 0.00000 0.00000 0.00000 0.00000 0.98772
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00285 0.01231 -0.02338 -0.06071 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.02128
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00761 -0.03344 0.05861 0.14957 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00357
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00935 -0.03969 0.08103 0.15043 0.00000
14 8D 0 -0.00020 0.00104 -0.00205 -0.01004 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00033
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 -0.00032 0.00067 0.01210 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.00694 -0.02660 0.05034 -0.01468 0.00000
20 2S -0.00107 0.00569 -0.00228 -0.04415 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00020
22 3PY -0.00061 0.00252 -0.00428 -0.00117 0.00000
23 3PZ 0.00081 -0.00336 0.00586 0.00399 0.00000
24 3 H 1S 0.00694 -0.02660 0.05034 -0.01468 0.00000
25 2S -0.00107 0.00569 -0.00228 -0.04415 0.00000
26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00020
27 3PY 0.00061 -0.00252 0.00428 0.00117 0.00000
28 3PZ 0.00081 -0.00336 0.00586 0.00399 0.00000
6 7 8 9 10
6 5PY 1.01261
7 5PZ 0.00000 1.02167
8 6PX 0.00000 0.00000 0.00046
9 6PY -0.03269 0.00000 0.00000 0.11173
10 6PZ 0.00000 -0.05431 0.00000 0.00000 0.16147
11 7PX 0.00000 0.00000 -0.00008 0.00000 0.00000
12 7PY -0.02863 0.00000 0.00000 0.05650 0.00000
13 7PZ 0.00000 -0.06128 0.00000 0.00000 0.13333
14 8D 0 0.00000 0.00565 0.00000 0.00000 -0.01333
15 8D+1 0.00000 0.00000 -0.00001 0.00000 0.00000
16 8D-1 0.01599 0.00000 0.00000 -0.03598 0.00000
17 8D+2 0.00000 -0.00837 0.00000 0.00000 0.01844
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S -0.04678 0.04115 0.00000 0.10254 -0.08996
20 2S -0.03291 0.02944 0.00000 0.07270 -0.06722
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00091 -0.00149 0.00000 -0.00275 0.00381
23 3PZ -0.00174 0.00026 0.00000 0.00446 -0.00138
24 3 H 1S 0.04678 0.04115 0.00000 -0.10254 -0.08996
25 2S 0.03291 0.02944 0.00000 -0.07270 -0.06722
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 3PY 0.00091 0.00149 0.00000 -0.00275 -0.00381
28 3PZ 0.00174 0.00026 0.00000 -0.00446 -0.00138
11 12 13 14 15
11 7PX 0.00001
12 7PY 0.00000 0.02872
13 7PZ 0.00000 0.00000 0.11505
14 8D 0 0.00000 0.00000 -0.01062 0.00114
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 -0.01826 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.01440 -0.00160 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.00000 0.05206 -0.06253 0.00847 0.00000
20 2S 0.00000 0.03690 -0.05244 0.00583 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00000 -0.00139 0.00233 -0.00038 0.00000
23 3PZ 0.00000 0.00226 -0.00023 0.00019 0.00000
24 3 H 1S 0.00000 -0.05206 -0.06253 0.00847 0.00000
25 2S 0.00000 -0.03690 -0.05244 0.00583 0.00000
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 3PY 0.00000 -0.00139 -0.00233 0.00038 0.00000
28 3PZ 0.00000 -0.00226 -0.00023 0.00019 0.00000
16 17 18 19 20
16 8D-1 0.01162
17 8D+2 0.00000 0.00227
18 8D-2 0.00000 0.00000 0.00000
19 2 H 1S -0.03311 -0.01252 0.00000 0.17523
20 2S -0.02347 -0.00828 0.00000 0.11255 0.07763
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00089 0.00059 0.00000 -0.00674 -0.00393
23 3PZ -0.00144 -0.00033 0.00000 0.00722 0.00411
24 3 H 1S 0.03311 -0.01252 0.00000 -0.01355 -0.02128
25 2S 0.02347 -0.00828 0.00000 -0.02128 -0.01724
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 3PY 0.00089 -0.00059 0.00000 0.00169 0.00035
28 3PZ 0.00144 -0.00033 0.00000 -0.00099 -0.00171
21 22 23 24 25
21 3PX 0.00000
22 3PY 0.00000 0.00030
23 3PZ 0.00000 -0.00030 0.00037
24 3 H 1S 0.00000 -0.00169 -0.00099 0.17523
25 2S 0.00000 -0.00035 -0.00171 0.11255 0.07763
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 3PY 0.00000 -0.00016 0.00008 0.00674 0.00393
28 3PZ 0.00000 -0.00008 0.00001 0.00722 0.00411
26 27 28
26 3PX 0.00000
27 3PY 0.00000 0.00030
28 3PZ 0.00000 0.00030 0.00037
Full Mulliken population analysis:
1 2 3 4 5
1 1 Si 1S 2.15187
2 2S -0.15290 2.26780
3 3S -0.00140 -0.03604 0.49587
4 4S 0.00248 -0.07589 0.41057 0.58659
5 5PX 0.00000 0.00000 0.00000 0.00000 1.97544
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.01249
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00058
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.00003 -0.00149 0.02461 -0.00921 0.00000
20 2S -0.00003 0.00140 -0.00219 -0.05621 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00000 -0.00014 0.00145 0.00024 0.00000
23 3PZ 0.00000 -0.00018 0.00193 0.00079 0.00000
24 3 H 1S 0.00003 -0.00149 0.02461 -0.00921 0.00000
25 2S -0.00003 0.00140 -0.00219 -0.05621 0.00000
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 3PY 0.00000 -0.00014 0.00145 0.00024 0.00000
28 3PZ 0.00000 -0.00018 0.00193 0.00079 0.00000
6 7 8 9 10
6 5PY 2.02522
7 5PZ 0.00000 2.04333
8 6PX 0.00000 0.00000 0.00092
9 6PY -0.01919 0.00000 0.00000 0.22346
10 6PZ 0.00000 -0.03188 0.00000 0.00000 0.32293
11 7PX 0.00000 0.00000 -0.00010 0.00000 0.00000
12 7PY -0.00462 0.00000 0.00000 0.07177 0.00000
13 7PZ 0.00000 -0.00988 0.00000 0.00000 0.16936
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S -0.00218 -0.00188 0.00000 0.05496 0.04709
20 2S -0.00214 -0.00187 0.00000 0.03954 0.03571
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY -0.00004 -0.00009 0.00000 0.00059 0.00179
23 3PZ -0.00011 -0.00001 0.00000 0.00210 0.00027
24 3 H 1S -0.00218 -0.00188 0.00000 0.05496 0.04709
25 2S -0.00214 -0.00187 0.00000 0.03954 0.03571
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 3PY -0.00004 -0.00009 0.00000 0.00059 0.00179
28 3PZ -0.00011 -0.00001 0.00000 0.00210 0.00027
11 12 13 14 15
11 7PX 0.00003
12 7PY 0.00000 0.05744
13 7PZ 0.00000 0.00000 0.23010
14 8D 0 0.00000 0.00000 0.00000 0.00227
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.00000 0.03384 0.03971 0.00179 0.00000
20 2S 0.00000 0.03363 0.04668 0.00059 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00000 -0.00015 0.00048 0.00018 0.00000
23 3PZ 0.00000 0.00046 -0.00003 -0.00006 0.00000
24 3 H 1S 0.00000 0.03384 0.03971 0.00179 0.00000
25 2S 0.00000 0.03363 0.04668 0.00059 0.00000
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 3PY 0.00000 -0.00015 0.00048 0.00018 0.00000
28 3PZ 0.00000 0.00046 -0.00003 -0.00006 0.00000
16 17 18 19 20
16 8D-1 0.02323
17 8D+2 0.00000 0.00455
18 8D-2 0.00000 0.00000 0.00000
19 2 H 1S 0.02602 0.00504 0.00000 0.35045
20 2S 0.00890 0.00161 0.00000 0.15416 0.15526
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00027 -0.00004 0.00000 0.00000 0.00000
23 3PZ 0.00040 0.00012 0.00000 0.00000 0.00000
24 3 H 1S 0.02602 0.00504 0.00000 -0.00042 -0.00553
25 2S 0.00890 0.00161 0.00000 -0.00553 -0.01222
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 3PY 0.00027 -0.00004 0.00000 0.00006 0.00007
28 3PZ 0.00040 0.00012 0.00000 0.00000 0.00000
21 22 23 24 25
21 3PX 0.00000
22 3PY 0.00000 0.00060
23 3PZ 0.00000 0.00000 0.00074
24 3 H 1S 0.00000 0.00006 0.00000 0.35045
25 2S 0.00000 0.00007 0.00000 0.15416 0.15526
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 3PY 0.00000 0.00001 0.00000 0.00000 0.00000
28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28
26 3PX 0.00000
27 3PY 0.00000 0.00060
28 3PZ 0.00000 0.00000 0.00074
Gross orbital populations:
Total Alpha Beta Spin
1 1 Si 1S 2.00005 1.00003 1.00003 0.00000
2 2S 2.00216 1.00108 1.00108 0.00000
3 3S 0.92060 0.46030 0.46030 0.00000
4 4S 0.79495 0.39747 0.39747 0.00000
5 5PX 1.98735 0.99367 0.99367 0.00000
6 5PY 1.99247 0.99623 0.99623 0.00000
7 5PZ 1.99388 0.99694 0.99694 0.00000
8 6PX 0.01331 0.00665 0.00665 0.00000
9 6PY 0.47042 0.23521 0.23521 0.00000
10 6PZ 0.63013 0.31507 0.31507 0.00000
11 7PX -0.00065 -0.00032 -0.00032 0.00000
12 7PY 0.26017 0.13009 0.13009 0.00000
13 7PZ 0.56326 0.28163 0.28163 0.00000
14 8D 0 0.00726 0.00363 0.00363 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.09441 0.04720 0.04720 0.00000
17 8D+2 0.01800 0.00900 0.00900 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.71704 0.35852 0.35852 0.00000
20 2S 0.39735 0.19868 0.19868 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00528 0.00264 0.00264 0.00000
23 3PZ 0.00644 0.00322 0.00322 0.00000
24 3 H 1S 0.71704 0.35852 0.35852 0.00000
25 2S 0.39735 0.19868 0.19868 0.00000
26 3PX 0.00000 0.00000 0.00000 0.00000
27 3PY 0.00528 0.00264 0.00264 0.00000
28 3PZ 0.00644 0.00322 0.00322 0.00000
Condensed to atoms (all electrons):
1 2 3
1 Si 13.079425 0.334173 0.334173
2 H 0.334173 0.815371 -0.023430
3 H 0.334173 -0.023430 0.815371
Atomic-Atomic Spin Densities.
1 2 3
1 Si 0.000000 0.000000 0.000000
2 H 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 Si 0.252228 0.000000
2 H -0.126114 0.000000
3 H -0.126114 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Si 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 50.7712
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -0.2418 Tot= 0.2418
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -12.1472 YY= -16.4513 ZZ= -18.6962
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 3.6177 YY= -0.6864 ZZ= -2.9313
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.5933 XYY= 0.0000
XXY= 0.0000 XXZ= -0.4853 XZZ= 0.0000 YZZ= 0.0000
YYZ= 1.3283 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -15.9067 YYYY= -43.7668 ZZZZ= -50.5346 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -9.8398 XXZZ= -11.0675 YYZZ= -15.8189
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 9.954547620303D+00 E-N=-7.115702439608D+02 KE= 2.899745657871D+02
Symmetry A1 KE= 2.396155061055D+02
Symmetry A2 KE= 1.216688132967D-34
Symmetry B1 KE= 2.436952035862D+01
Symmetry B2 KE= 2.598953932301D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -68.805086 92.241886
2 (A1)--O -6.149850 13.254765
3 (B1)--O -4.253384 12.184760
4 (B2)--O -4.251152 12.200798
5 (A1)--O -4.250031 12.208344
6 (A1)--O -0.674146 1.082868
7 (B2)--O -0.453619 0.793972
8 (A1)--O -0.337791 1.019891
9 (B1)--V 0.010238 0.660297
10 (B2)--V 0.154030 0.530963
11 (A1)--V 0.206255 0.745469
12 (A1)--V 0.390925 1.043913
13 (B2)--V 0.424134 1.335500
14 (A1)--V 0.462204 1.639999
15 (B1)--V 0.483206 1.994397
16 (A1)--V 0.524754 0.956750
17 (A2)--V 0.531515 0.956886
18 (B1)--V 0.535886 0.970100
19 (B2)--V 0.607612 1.354735
20 (A1)--V 0.659724 1.328664
21 (A1)--V 0.894805 1.906772
22 (B2)--V 1.067846 1.917597
23 (B2)--V 1.587214 1.937240
24 (A2)--V 1.636796 1.981249
25 (B1)--V 1.717921 2.082186
26 (A1)--V 1.812822 2.171149
27 (B2)--V 2.169996 2.903689
28 (A1)--V 2.205441 3.068556
Total kinetic energy from orbitals= 2.899745657871D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Si(29) 0.00000 0.00000 0.00000 0.00000
2 H(1) 0.00000 0.00000 0.00000 0.00000
3 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Tue Mar 26 00:11:08 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H2Si1\LOOS\26-Mar-2019\0
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Si\X,1,1.\H,1,1.52561
661,2,45.67372696\H,1,1.52561661,2,45.67372696,3,180.,0\\Version=ES64L
-G09RevD.01\State=1-A1\HF=-290.0183504\MP2=-290.1066834\MP3=-290.12802
55\PUHF=-290.0183504\PMP2-0=-290.1066834\MP4SDQ=-290.1331668\CCSD=-290
.1351861\CCSD(T)=-290.1374325\RMSD=9.862e-09\PG=C02V [C2(Si1),SGV(H2)]
\\@
AS FAR AS THE LAWS OF MATHEMATICS REFER TO REALITY,
THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN,
THEY DO NOT REFER TO REALITY.
-- ALBERT EINSTEIN
Job cpu time: 0 days 0 hours 0 minutes 4.6 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 26 00:11:09 2019.
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