loos/srDFT_G2
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
bc3956a69f
srDFT_G2/Ref/Molecules/g09/SiH2_3B1.out

1284 lines
72 KiB
Plaintext
Raw Blame History

Entering Gaussian System, Link 0=g09
Input=SiH2_3B1.inp
Output=SiH2_3B1.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40043.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40044.
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 00:11:09 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 3
Si
X 1 1.
H 1 R 2 A
H 1 R 2 A 3 180. 0
Variables:
R 1.48656
A 59.20731
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 00:11:09 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 1.276995 0.000000 0.761021
3 1 0 -1.276995 0.000000 0.761021
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 Si 0.000000
2 H 1.486563 0.000000
3 H 1.486563 2.553990 0.000000
Stoichiometry H2Si(3)
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 0.095128
2 1 0 0.000000 1.276995 -0.665893
3 1 0 0.000000 -1.276995 -0.665893
---------------------------------------------------------------------
Rotational constants (GHZ): 464.1116460 153.7530245 115.4922311
Leave Link 202 at Tue Mar 26 00:11:09 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 0.179765175726
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 0.179765175726
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 0.179765175726
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 0.179765175726
0.9243000000D-01 0.1000000000D+01
Atom Si1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.179765175726
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 0.179765175726
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 0.179765175726
0.8768000000D-01 0.1000000000D+01
Atom Si1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.179765175726
0.2750000000D+00 0.1000000000D+01
Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 2.413170811704 -1.258356230081
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 2.413170811704 -1.258356230081
0.1220000000D+00 0.1000000000D+01
Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 2.413170811704 -1.258356230081
0.7270000000D+00 0.1000000000D+01
Atom H3 Shell 12 S 3 bf 24 - 24 0.000000000000 -2.413170811704 -1.258356230081
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 -2.413170811704 -1.258356230081
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 14 P 1 bf 26 - 28 0.000000000000 -2.413170811704 -1.258356230081
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
9 alpha electrons 7 beta electrons
nuclear repulsion energy 10.1744581641 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 00:11:09 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= 4.50D-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 00:11:09 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 00:11:09 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= -289.663607408388
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2)
(A1) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B2)
The electronic state of the initial guess is 3-B1.
Leave Link 401 at Tue Mar 26 00:11:10 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=951976.
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= -289.989490548979
DIIS: error= 2.91D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -289.989490548979 IErMin= 1 ErrMin= 2.91D-02
ErrMax= 2.91D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-02 BMatP= 2.52D-02
IDIUse=3 WtCom= 7.09D-01 WtEn= 2.91D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.252 Goal= None Shift= 0.000
GapD= 0.252 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=4.93D-03 MaxDP=4.53D-02 OVMax= 3.50D-02
Cycle 2 Pass 1 IDiag 1:
E= -289.997793628363 Delta-E= -0.008303079384 Rises=F Damp=T
DIIS: error= 1.47D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -289.997793628363 IErMin= 2 ErrMin= 1.47D-02
ErrMax= 1.47D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-03 BMatP= 2.52D-02
IDIUse=3 WtCom= 8.53D-01 WtEn= 1.47D-01
Coeff-Com: -0.921D+00 0.192D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.785D+00 0.179D+01
Gap= 0.232 Goal= None Shift= 0.000
RMSDP=2.62D-03 MaxDP=2.95D-02 DE=-8.30D-03 OVMax= 2.12D-02
Cycle 3 Pass 1 IDiag 1:
E= -290.008508839308 Delta-E= -0.010715210944 Rises=F Damp=F
DIIS: error= 6.39D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -290.008508839308 IErMin= 3 ErrMin= 6.39D-03
ErrMax= 6.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-04 BMatP= 6.09D-03
IDIUse=3 WtCom= 9.36D-01 WtEn= 6.39D-02
Coeff-Com: -0.540D+00 0.104D+01 0.504D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.506D+00 0.971D+00 0.535D+00
Gap= 0.234 Goal= None Shift= 0.000
RMSDP=8.19D-04 MaxDP=6.94D-03 DE=-1.07D-02 OVMax= 9.31D-03
Cycle 4 Pass 1 IDiag 1:
E= -290.009308006893 Delta-E= -0.000799167586 Rises=F Damp=F
DIIS: error= 3.64D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -290.009308006893 IErMin= 4 ErrMin= 3.64D-03
ErrMax= 3.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-04 BMatP= 5.78D-04
IDIUse=3 WtCom= 9.64D-01 WtEn= 3.64D-02
Coeff-Com: -0.212D-01 0.481D-01-0.114D+01 0.211D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.204D-01 0.464D-01-0.110D+01 0.207D+01
Gap= 0.234 Goal= None Shift= 0.000
RMSDP=8.91D-04 MaxDP=8.79D-03 DE=-7.99D-04 OVMax= 9.50D-03
Cycle 5 Pass 1 IDiag 1:
E= -290.009741168364 Delta-E= -0.000433161471 Rises=F Damp=F
DIIS: error= 6.32D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -290.009741168364 IErMin= 5 ErrMin= 6.32D-04
ErrMax= 6.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-06 BMatP= 1.77D-04
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.32D-03
Coeff-Com: 0.477D-02-0.898D-02-0.114D-02-0.161D+00 0.117D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.474D-02-0.893D-02-0.113D-02-0.160D+00 0.117D+01
Gap= 0.235 Goal= None Shift= 0.000
RMSDP=1.82D-04 MaxDP=2.16D-03 DE=-4.33D-04 OVMax= 1.58D-03
Cycle 6 Pass 1 IDiag 1:
E= -290.009753167591 Delta-E= -0.000011999226 Rises=F Damp=F
DIIS: error= 3.80D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -290.009753167591 IErMin= 6 ErrMin= 3.80D-05
ErrMax= 3.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-08 BMatP= 3.72D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.827D-03 0.193D-02 0.178D-01-0.104D-01-0.147D+00 0.114D+01
Coeff: -0.827D-03 0.193D-02 0.178D-01-0.104D-01-0.147D+00 0.114D+01
Gap= 0.235 Goal= None Shift= 0.000
RMSDP=1.58D-05 MaxDP=1.61D-04 DE=-1.20D-05 OVMax= 1.09D-04
Cycle 7 Pass 1 IDiag 1:
E= -290.009753263205 Delta-E= -0.000000095614 Rises=F Damp=F
DIIS: error= 1.50D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -290.009753263205 IErMin= 7 ErrMin= 1.50D-05
ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-09 BMatP= 3.19D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.323D-03-0.702D-03-0.409D-02 0.106D-01-0.468D-01-0.431D-02
Coeff-Com: 0.104D+01
Coeff: 0.323D-03-0.702D-03-0.409D-02 0.106D-01-0.468D-01-0.431D-02
Coeff: 0.104D+01
Gap= 0.235 Goal= None Shift= 0.000
RMSDP=5.84D-06 MaxDP=7.50D-05 DE=-9.56D-08 OVMax= 4.93D-05
Cycle 8 Pass 1 IDiag 1:
E= -290.009753269955 Delta-E= -0.000000006750 Rises=F Damp=F
DIIS: error= 2.17D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -290.009753269955 IErMin= 8 ErrMin= 2.17D-06
ErrMax= 2.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-10 BMatP= 2.74D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.569D-04-0.104D-03 0.310D-03-0.633D-03 0.829D-02-0.242D-01
Coeff-Com: -0.107D+00 0.112D+01
Coeff: 0.569D-04-0.104D-03 0.310D-03-0.633D-03 0.829D-02-0.242D-01
Coeff: -0.107D+00 0.112D+01
Gap= 0.235 Goal= None Shift= 0.000
RMSDP=8.15D-07 MaxDP=1.00D-05 DE=-6.75D-09 OVMax= 1.06D-05
Cycle 9 Pass 1 IDiag 1:
E= -290.009753270231 Delta-E= -0.000000000276 Rises=F Damp=F
DIIS: error= 3.42D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -290.009753270231 IErMin= 9 ErrMin= 3.42D-07
ErrMax= 3.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-12 BMatP= 1.27D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.195D-04-0.369D-04-0.334D-04 0.731D-04 0.147D-03 0.165D-02
Coeff-Com: -0.685D-02-0.972D-01 0.110D+01
Coeff: 0.195D-04-0.369D-04-0.334D-04 0.731D-04 0.147D-03 0.165D-02
Coeff: -0.685D-02-0.972D-01 0.110D+01
Gap= 0.235 Goal= None Shift= 0.000
RMSDP=1.01D-07 MaxDP=1.14D-06 DE=-2.76D-10 OVMax= 9.30D-07
Cycle 10 Pass 1 IDiag 1:
E= -290.009753270235 Delta-E= -0.000000000004 Rises=F Damp=F
DIIS: error= 9.16D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -290.009753270235 IErMin=10 ErrMin= 9.16D-08
ErrMax= 9.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-13 BMatP= 2.28D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.358D-05-0.728D-05-0.127D-04 0.534D-04-0.229D-03 0.347D-03
Coeff-Com: 0.262D-02-0.140D-01-0.114D+00 0.113D+01
Coeff: 0.358D-05-0.728D-05-0.127D-04 0.534D-04-0.229D-03 0.347D-03
Coeff: 0.262D-02-0.140D-01-0.114D+00 0.113D+01
Gap= 0.235 Goal= None Shift= 0.000
RMSDP=2.43D-08 MaxDP=2.28D-07 DE=-4.21D-12 OVMax= 3.09D-07
Cycle 11 Pass 1 IDiag 1:
E= -290.009753270236 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 2.06D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -290.009753270236 IErMin=11 ErrMin= 2.06D-08
ErrMax= 2.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-15 BMatP= 1.66D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.421D-06-0.848D-06-0.134D-05 0.671D-05-0.508D-05-0.431D-04
Coeff-Com: 0.106D-03 0.227D-02-0.224D-01-0.546D-01 0.107D+01
Coeff: 0.421D-06-0.848D-06-0.134D-05 0.671D-05-0.508D-05-0.431D-04
Coeff: 0.106D-03 0.227D-02-0.224D-01-0.546D-01 0.107D+01
Gap= 0.235 Goal= None Shift= 0.000
RMSDP=6.36D-09 MaxDP=5.04D-08 DE=-6.82D-13 OVMax= 7.00D-08
SCF Done: E(ROHF) = -290.009753270 A.U. after 11 cycles
NFock= 11 Conv=0.64D-08 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
<L.S>= 0.000000000000E+00
KE= 2.900114830272D+02 PE=-7.119769701983D+02 EE= 1.217812757367D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0000, after 2.0000
Leave Link 502 at Tue Mar 26 00:11:10 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>= 1.0000 <S**2>= 2.0000 S= 1.0000
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 1.98D-04
Largest core mixing into a valence orbital is 9.60D-05
Largest valence mixing into a core orbital is 2.19D-04
Largest core mixing into a valence orbital is 9.14D-05
Range of M.O.s used for correlation: 6 28
NBasis= 28 NAE= 9 NBE= 7 NFC= 5 NFV= 0
NROrb= 23 NOA= 4 NOB= 2 NVA= 19 NVB= 21
Singles contribution to E2= -0.1130148445D-02
Leave Link 801 at Tue Mar 26 00:11:10 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 4 LenV= 33363126
LASXX= 5298 LTotXX= 5298 LenRXX= 11694
LTotAB= 6396 MaxLAS= 31740 LenRXY= 0
NonZer= 16992 LenScr= 720896 LnRSAI= 31740
LnScr1= 720896 LExtra= 0 Total= 1485226
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 4.
(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= 2 LenV= 33363126
LASXX= 2940 LTotXX= 2940 LenRXX= 5346
LTotAB= 2406 MaxLAS= 15870 LenRXY= 0
NonZer= 8286 LenScr= 720896 LnRSAI= 15870
LnScr1= 720896 LExtra= 0 Total= 1463008
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 2.
(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 = 0.6617050068D-02 E2= -0.1136697271D-01
alpha-beta T2 = 0.2795485836D-01 E2= -0.6058072128D-01
beta-beta T2 = 0.5015736740D-03 E2= -0.9801159260D-03
ANorm= 0.1017898302D+01
E2 = -0.7405795836D-01 EUMP2 = -0.29008381122860D+03
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
E(PUHF)= -0.29000975327D+03 E(PMP2)= -0.29008381123D+03
Leave Link 804 at Tue Mar 26 00:11:11 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= 8 NAA= 6 NBB= 1.
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
MP4(R+Q)= 0.18489713D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.5074199D-02 conv= 1.00D-05.
RLE energy= -0.0726958645
E3= -0.17116065D-01 EROMP3= -0.29010092729D+03
E4(SDQ)= -0.37340257D-02 ROMP4(SDQ)= -0.29010466132D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.72669837E-01 E(Corr)= -290.08242311
NORM(A)= 0.10171611D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.7028220D-01 conv= 1.00D-05.
RLE energy= -0.0754053231
DE(Corr)= -0.89499600E-01 E(CORR)= -290.09925287 Delta=-1.68D-02
NORM(A)= 0.10185361D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.5139080D-01 conv= 1.00D-05.
RLE energy= -0.0794975770
DE(Corr)= -0.90201212E-01 E(CORR)= -290.09995448 Delta=-7.02D-04
NORM(A)= 0.10209375D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.2162231D-01 conv= 1.00D-05.
RLE energy= -0.1006227245
DE(Corr)= -0.91410152E-01 E(CORR)= -290.10116342 Delta=-1.21D-03
NORM(A)= 0.10374070D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 3.3522945D-02 conv= 1.00D-05.
RLE energy= -0.1017402535
DE(Corr)= -0.97365017E-01 E(CORR)= -290.10711829 Delta=-5.95D-03
NORM(A)= 0.10385365D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 4.1322620D-02 conv= 1.00D-05.
RLE energy= -0.0960611192
DE(Corr)= -0.97666211E-01 E(CORR)= -290.10741948 Delta=-3.01D-04
NORM(A)= 0.10333960D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 8.0863046D-04 conv= 1.00D-05.
RLE energy= -0.0961702121
DE(Corr)= -0.96114921E-01 E(CORR)= -290.10586819 Delta= 1.55D-03
NORM(A)= 0.10335287D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 2.5587566D-04 conv= 1.00D-05.
RLE energy= -0.0961445230
DE(Corr)= -0.96151819E-01 E(CORR)= -290.10590509 Delta=-3.69D-05
NORM(A)= 0.10335010D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 5.2038738D-05 conv= 1.00D-05.
RLE energy= -0.0961426172
DE(Corr)= -0.96143577E-01 E(CORR)= -290.10589685 Delta= 8.24D-06
NORM(A)= 0.10334982D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.2694160D-05 conv= 1.00D-05.
RLE energy= -0.0961428971
DE(Corr)= -0.96142835E-01 E(CORR)= -290.10589611 Delta= 7.42D-07
NORM(A)= 0.10334983D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 4.8073413D-06 conv= 1.00D-05.
RLE energy= -0.0961429402
DE(Corr)= -0.96142912E-01 E(CORR)= -290.10589618 Delta=-7.65D-08
NORM(A)= 0.10334984D+01
CI/CC converged in 11 iterations to DelEn=-7.65D-08 Conv= 1.00D-07 ErrA1= 4.81D-06 Conv= 1.00D-05
Largest amplitude= 4.47D-02
Time for triples= 3.05 seconds.
T4(CCSD)= -0.19167576D-02
T5(CCSD)= 0.51522692D-04
CCSD(T)= -0.29010776142D+03
Discarding MO integrals.
Leave Link 913 at Tue Mar 26 00:11:22 2019, MaxMem= 33554432 cpu: 5.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2)
(A1) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B2)
The electronic state is 3-B1.
Alpha occ. eigenvalues -- -68.80042 -6.15151 -4.26248 -4.25943 -4.25139
Alpha occ. eigenvalues -- -0.72798 -0.51306 -0.38884 -0.30336
Alpha virt. eigenvalues -- 0.15285 0.15993 0.35492 0.40255 0.42467
Alpha virt. eigenvalues -- 0.43909 0.48638 0.48651 0.48747 0.59902
Alpha virt. eigenvalues -- 0.61797 0.90238 1.07397 1.56096 1.64162
Alpha virt. eigenvalues -- 1.69779 1.82198 2.09354 2.26589
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
Eigenvalues -- -68.80042 -6.15151 -4.26248 -4.25943 -4.25139
1 1 Si 1S 1.00084 -0.26480 0.00000 0.00009 0.00000
2 2S -0.00314 1.03239 0.00000 -0.00033 0.00000
3 3S 0.00058 0.03109 0.00000 0.00009 0.00000
4 4S -0.00036 -0.01431 0.00000 0.00058 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.99465
6 5PY 0.00000 0.00000 0.99453 0.00000 0.00000
7 5PZ 0.00001 0.00054 0.00000 0.99446 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.01859
9 6PY 0.00000 0.00000 0.01824 0.00000 0.00000
10 6PZ -0.00004 -0.00056 0.00000 0.01903 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00291
12 7PY 0.00000 0.00000 -0.00364 0.00000 0.00000
13 7PZ 0.00005 0.00142 0.00000 -0.00332 0.00000
14 8D 0 -0.00001 -0.00007 0.00000 0.00010 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00011
16 8D-1 0.00000 0.00000 0.00039 0.00000 0.00000
17 8D+2 -0.00003 -0.00021 0.00000 -0.00010 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S -0.00007 -0.00094 0.00096 -0.00054 0.00000
20 2S 0.00007 0.00286 0.00114 -0.00060 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00004 0.00015 -0.00083 0.00045 0.00000
23 3PZ -0.00003 -0.00021 0.00049 -0.00029 0.00000
24 3 H 1S -0.00007 -0.00094 -0.00096 -0.00054 0.00000
25 2S 0.00007 0.00286 -0.00114 -0.00060 0.00000
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 3PY -0.00004 -0.00015 -0.00083 -0.00045 0.00000
28 3PZ -0.00003 -0.00021 -0.00049 -0.00029 0.00000
6 7 8 9 10
(A1)--O (B2)--O (A1)--O (B1)--O (A1)--V
Eigenvalues -- -0.72798 -0.51306 -0.38884 -0.30336 0.15285
1 1 Si 1S 0.05198 0.00000 0.03565 0.00000 0.02624
2 2S -0.20949 0.00000 -0.15005 0.00000 -0.15114
3 3S 0.38975 0.00000 0.28044 0.00000 0.13927
4 4S 0.24127 0.00000 0.49504 0.00000 1.67716
5 5PX 0.00000 0.00000 0.00000 -0.21624 0.00000
6 5PY 0.00000 -0.16275 0.00000 0.00000 0.00000
7 5PZ 0.06238 0.00000 -0.18133 0.00000 0.06788
8 6PX 0.00000 0.00000 0.00000 0.52813 0.00000
9 6PY 0.00000 0.34420 0.00000 0.00000 0.00000
10 6PZ -0.12332 0.00000 0.44266 0.00000 -0.12041
11 7PX 0.00000 0.00000 0.00000 0.59397 0.00000
12 7PY 0.00000 0.15082 0.00000 0.00000 0.00000
13 7PZ -0.06004 0.00000 0.32942 0.00000 -1.15273
14 8D 0 -0.00975 0.00000 0.04085 0.00000 0.01843
15 8D+1 0.00000 0.00000 0.00000 0.04627 0.00000
16 8D-1 0.00000 -0.08191 0.00000 0.00000 0.00000
17 8D+2 -0.03865 0.00000 0.08491 0.00000 0.11022
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.25126 0.31354 -0.13913 0.00000 -0.13676
20 2S 0.10093 0.18389 -0.16178 0.00000 -1.24602
21 3PX 0.00000 0.00000 0.00000 0.01274 0.00000
22 3PY -0.01957 -0.01328 0.00429 0.00000 -0.00168
23 3PZ 0.00965 0.01127 0.00682 0.00000 -0.01241
24 3 H 1S 0.25126 -0.31354 -0.13913 0.00000 -0.13676
25 2S 0.10093 -0.18389 -0.16178 0.00000 -1.24602
26 3PX 0.00000 0.00000 0.00000 0.01274 0.00000
27 3PY 0.01957 -0.01328 -0.00429 0.00000 0.00168
28 3PZ 0.00965 -0.01127 0.00682 0.00000 -0.01241
11 12 13 14 15
(B2)--V (A1)--V (B2)--V (A1)--V (B1)--V
Eigenvalues -- 0.15993 0.35492 0.40255 0.42467 0.43909
1 1 Si 1S 0.00000 0.06455 0.00000 -0.03471 0.00000
2 2S 0.00000 0.12041 0.00000 -0.08194 0.00000
3 3S 0.00000 1.41223 0.00000 -0.79975 0.00000
4 4S 0.00000 -1.34365 0.00000 1.35390 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.28062
6 5PY -0.08286 0.00000 -0.22489 0.00000 0.00000
7 5PZ 0.00000 0.04913 0.00000 0.25388 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 1.24347
9 6PY 0.14664 0.00000 1.00036 0.00000 0.00000
10 6PZ 0.00000 -0.25548 0.00000 -1.11611 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -1.16429
12 7PY 1.83085 0.00000 -0.42963 0.00000 0.00000
13 7PZ 0.00000 0.31525 0.00000 0.78906 0.00000
14 8D 0 0.00000 -0.06487 0.00000 -0.06179 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.11006
16 8D-1 0.10796 0.00000 -0.19637 0.00000 0.00000
17 8D+2 0.00000 -0.30600 0.00000 0.00734 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S -0.11988 0.26200 0.25715 0.08668 0.00000
20 2S -1.30172 -0.25997 -0.73998 -0.47186 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 0.01936
22 3PY 0.01586 -0.00232 -0.00079 -0.00913 0.00000
23 3PZ 0.00419 0.00994 0.00795 -0.01575 0.00000
24 3 H 1S 0.11988 0.26200 -0.25715 0.08668 0.00000
25 2S 1.30172 -0.25997 0.73998 -0.47186 0.00000
26 3PX 0.00000 0.00000 0.00000 0.00000 0.01936
27 3PY 0.01586 0.00232 -0.00079 0.00913 0.00000
28 3PZ -0.00419 0.00994 -0.00795 -0.01575 0.00000
16 17 18 19 20
(A2)--V (A1)--V (B1)--V (B2)--V (A1)--V
Eigenvalues -- 0.48638 0.48651 0.48747 0.59902 0.61797
1 1 Si 1S 0.00000 -0.00035 0.00000 0.00000 -0.05224
2 2S 0.00000 0.00972 0.00000 0.00000 -0.17776
3 3S 0.00000 0.01442 0.00000 0.00000 -1.30733
4 4S 0.00000 -0.08389 0.00000 0.00000 3.36469
5 5PX 0.00000 0.00000 0.03606 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.15570 0.00000
7 5PZ 0.00000 0.01706 0.00000 0.00000 -0.10223
8 6PX 0.00000 0.00000 -0.14410 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 -0.63215 0.00000
10 6PZ 0.00000 -0.07083 0.00000 0.00000 0.41649
11 7PX 0.00000 0.00000 0.10309 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 2.03711 0.00000
13 7PZ 0.00000 0.09618 0.00000 0.00000 -1.28378
14 8D 0 0.00000 0.96797 0.00000 0.00000 -0.10122
15 8D+1 0.00000 0.00000 0.97994 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 -0.96819 0.00000
17 8D+2 0.00000 -0.13420 0.00000 0.00000 -0.85987
18 8D-2 0.96652 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.00000 0.02731 0.00000 0.25730 0.26789
20 2S 0.00000 0.03131 0.00000 -1.71375 -1.79771
21 3PX 0.05420 0.00000 -0.03738 0.00000 0.00000
22 3PY 0.00000 -0.02359 0.00000 0.05649 0.06549
23 3PZ 0.00000 -0.03494 0.00000 -0.05618 -0.01848
24 3 H 1S 0.00000 0.02731 0.00000 -0.25730 0.26789
25 2S 0.00000 0.03131 0.00000 1.71375 -1.79771
26 3PX -0.05420 0.00000 -0.03738 0.00000 0.00000
27 3PY 0.00000 0.02359 0.00000 0.05649 -0.06549
28 3PZ 0.00000 -0.03494 0.00000 0.05618 -0.01848
21 22 23 24 25
(A1)--V (B2)--V (B2)--V (B1)--V (A2)--V
Eigenvalues -- 0.90238 1.07397 1.56096 1.64162 1.69779
1 1 Si 1S -0.02089 0.00000 0.00000 0.00000 0.00000
2 2S 0.08070 0.00000 0.00000 0.00000 0.00000
3 3S -0.21382 0.00000 0.00000 0.00000 0.00000
4 4S 0.20782 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.04780 0.00000
6 5PY 0.00000 0.14114 0.00968 0.00000 0.00000
7 5PZ -0.09993 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 -0.16849 0.00000
9 6PY 0.00000 -0.51163 -0.04475 0.00000 0.00000
10 6PZ 0.38629 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 -0.14740 0.00000
12 7PY 0.00000 0.00693 -0.13822 0.00000 0.00000
13 7PZ -0.09994 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.08252 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.30236 0.00000
16 8D-1 0.00000 0.83090 -0.35179 0.00000 0.00000
17 8D+2 0.80003 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.51161
19 2 H 1S 0.95712 1.00627 -0.18356 0.00000 0.00000
20 2S -0.56907 -0.52430 0.17126 0.00000 0.00000
21 3PX 0.00000 0.00000 0.00000 0.75165 0.77145
22 3PY 0.00511 0.13306 0.32829 0.00000 0.00000
23 3PZ -0.05496 0.02403 0.65003 0.00000 0.00000
24 3 H 1S 0.95712 -1.00627 0.18356 0.00000 0.00000
25 2S -0.56907 0.52430 -0.17126 0.00000 0.00000
26 3PX 0.00000 0.00000 0.00000 0.75165 -0.77145
27 3PY -0.00511 0.13306 0.32829 0.00000 0.00000
28 3PZ -0.05496 -0.02403 -0.65003 0.00000 0.00000
26 27 28
(A1)--V (A1)--V (B2)--V
Eigenvalues -- 1.82198 2.09354 2.26589
1 1 Si 1S -0.00046 0.03404 0.00000
2 2S -0.00192 -0.07142 0.00000
3 3S -0.00617 0.58444 0.00000
4 4S 0.18106 0.89887 0.00000
5 5PX 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 -0.19537
7 5PZ 0.04080 0.09124 0.00000
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 1.21892
10 6PZ -0.15739 -0.60608 0.00000
11 7PX 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.52826
13 7PZ -0.19474 -0.22598 0.00000
14 8D 0 0.45817 -0.15776 0.00000
15 8D+1 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 -1.01004
17 8D+2 0.27011 -0.65520 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 2 H 1S 0.11424 -0.29513 -0.56339
20 2S -0.17616 -0.69180 -0.70864
21 3PX 0.00000 0.00000 0.00000
22 3PY 0.46689 0.76294 0.92042
23 3PZ 0.64469 -0.57009 -0.46331
24 3 H 1S 0.11424 -0.29513 0.56339
25 2S -0.17616 -0.69180 0.70864
26 3PX 0.00000 0.00000 0.00000
27 3PY -0.46689 -0.76294 0.92042
28 3PZ 0.64469 -0.57009 0.46331
Alpha Density Matrix:
1 2 3 4 5
1 1 Si 1S 1.07578
2 2S -0.29276 1.13224
3 3S 0.02261 -0.09164 0.23152
4 4S 0.03362 -0.13960 0.23242 0.30348
5 5PX 0.00000 0.00000 0.00000 0.00000 1.03609
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00327 0.01437 -0.02643 -0.07415 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.09571
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00948 -0.04117 0.07606 0.18940 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13134
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00829 -0.03539 0.06903 0.14857 0.00000
14 8D 0 0.00096 -0.00416 0.00766 0.01787 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00990
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00104 -0.00486 0.00874 0.03271 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.00828 -0.03273 0.05888 -0.00824 0.00000
20 2S -0.00121 0.00608 -0.00594 -0.05578 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00275
22 3PY -0.00086 0.00361 -0.00642 -0.00260 0.00000
23 3PZ 0.00077 -0.00326 0.00567 0.00570 0.00000
24 3 H 1S 0.00828 -0.03273 0.05888 -0.00824 0.00000
25 2S -0.00121 0.00608 -0.00594 -0.05578 0.00000
26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00275
27 3PY 0.00086 -0.00361 0.00642 0.00260 0.00000
28 3PZ 0.00077 -0.00326 0.00567 0.00570 0.00000
6 7 8 9 10
6 5PY 1.01558
7 5PZ 0.00000 1.02572
8 6PX 0.00000 0.00000 0.27927
9 6PY -0.03788 0.00000 0.00000 0.11881
10 6PZ 0.00000 -0.06904 0.00000 0.00000 0.21152
11 7PX 0.00000 0.00000 0.31364 0.00000 0.00000
12 7PY -0.02817 0.00000 0.00000 0.05184 0.00000
13 7PZ 0.00000 -0.06678 0.00000 0.00000 0.15316
14 8D 0 0.00000 -0.00792 0.00000 0.00000 0.01929
15 8D+1 0.00000 0.00000 0.02444 0.00000 0.00000
16 8D-1 0.01371 0.00000 0.00000 -0.02819 0.00000
17 8D+2 0.00000 -0.01791 0.00000 0.00000 0.04235
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S -0.05007 0.04036 0.00000 0.10794 -0.09258
20 2S -0.02880 0.03503 0.00000 0.06332 -0.08407
21 3PX 0.00000 0.00000 0.00673 0.00000 0.00000
22 3PY 0.00134 -0.00155 0.00000 -0.00459 0.00432
23 3PZ -0.00135 -0.00092 0.00000 0.00389 0.00182
24 3 H 1S 0.05007 0.04036 0.00000 -0.10794 -0.09258
25 2S 0.02880 0.03503 0.00000 -0.06332 -0.08407
26 3PX 0.00000 0.00000 0.00673 0.00000 0.00000
27 3PY 0.00134 0.00155 0.00000 -0.00459 -0.00432
28 3PZ 0.00135 -0.00092 0.00000 -0.00389 0.00182
11 12 13 14 15
11 7PX 0.35281
12 7PY 0.00000 0.02276
13 7PZ 0.00000 0.00000 0.11213
14 8D 0 0.00000 0.00000 0.01404 0.00176
15 8D+1 0.02749 0.00000 0.00000 0.00000 0.00214
16 8D-1 0.00000 -0.01236 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.03029 0.00385 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.00000 0.04728 -0.06092 -0.00813 0.00000
20 2S 0.00000 0.02773 -0.05935 -0.00759 0.00000
21 3PX 0.00757 0.00000 0.00000 0.00000 0.00059
22 3PY 0.00000 -0.00200 0.00259 0.00037 0.00000
23 3PZ 0.00000 0.00170 0.00167 0.00018 0.00000
24 3 H 1S 0.00000 -0.04728 -0.06092 -0.00813 0.00000
25 2S 0.00000 -0.02773 -0.05935 -0.00759 0.00000
26 3PX 0.00757 0.00000 0.00000 0.00000 0.00059
27 3PY 0.00000 -0.00200 -0.00259 -0.00037 0.00000
28 3PZ 0.00000 -0.00170 0.00167 0.00018 0.00000
16 17 18 19 20
16 8D-1 0.00671
17 8D+2 0.00000 0.00870
18 8D-2 0.00000 0.00000 0.00000
19 2 H 1S -0.02568 -0.02153 0.00000 0.18080
20 2S -0.01506 -0.01764 0.00000 0.10552 0.07018
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00109 0.00112 0.00000 -0.00968 -0.00511
23 3PZ -0.00092 0.00021 0.00000 0.00501 0.00194
24 3 H 1S 0.02568 -0.02153 0.00000 -0.01582 -0.00979
25 2S 0.01506 -0.01764 0.00000 -0.00979 0.00255
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 3PY 0.00109 -0.00112 0.00000 0.00135 0.00023
28 3PZ 0.00092 0.00021 0.00000 -0.00206 -0.00220
21 22 23 24 25
21 3PX 0.00016
22 3PY 0.00000 0.00058
23 3PZ 0.00000 -0.00031 0.00027
24 3 H 1S 0.00000 -0.00135 -0.00206 0.18080
25 2S 0.00000 -0.00023 -0.00220 0.10552 0.07018
26 3PX 0.00016 0.00000 0.00000 0.00000 0.00000
27 3PY 0.00000 -0.00022 0.00001 0.00968 0.00511
28 3PZ 0.00000 -0.00001 0.00001 0.00501 0.00194
26 27 28
26 3PX 0.00016
27 3PY 0.00000 0.00058
28 3PZ 0.00000 0.00031 0.00027
Beta Density Matrix:
1 2 3 4 5
1 1 Si 1S 1.07450
2 2S -0.28741 1.10972
3 3S 0.01261 -0.04956 0.15287
4 4S 0.01597 -0.06532 0.09359 0.05841
5 5PX 0.00000 0.00000 0.00000 0.00000 0.98933
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00320 -0.01284 0.02442 0.01561 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.01849
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.00630 0.02525 -0.04808 -0.02973 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00289
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.00345 0.01404 -0.02336 -0.01451 0.00000
14 8D 0 -0.00049 0.00197 -0.00380 -0.00235 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00011
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 -0.00199 0.00788 -0.01507 -0.00932 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.01324 -0.05361 0.09790 0.06063 0.00000
20 2S 0.00456 -0.01819 0.03943 0.02431 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY -0.00102 0.00426 -0.00762 -0.00472 0.00000
23 3PZ 0.00052 -0.00223 0.00375 0.00233 0.00000
24 3 H 1S 0.01324 -0.05361 0.09790 0.06063 0.00000
25 2S 0.00456 -0.01819 0.03943 0.02431 0.00000
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 3PY 0.00102 -0.00426 0.00762 0.00472 0.00000
28 3PZ 0.00052 -0.00223 0.00375 0.00233 0.00000
6 7 8 9 10
6 5PY 1.01558
7 5PZ 0.00000 0.99283
8 6PX 0.00000 0.00000 0.00035
9 6PY -0.03788 0.00000 0.00000 0.11881
10 6PZ 0.00000 0.01123 0.00000 0.00000 0.01557
11 7PX 0.00000 0.00000 -0.00005 0.00000 0.00000
12 7PY -0.02817 0.00000 0.00000 0.05184 0.00000
13 7PZ 0.00000 -0.00704 0.00000 0.00000 0.00734
14 8D 0 0.00000 -0.00051 0.00000 0.00000 0.00120
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.01371 0.00000 0.00000 -0.02819 0.00000
17 8D+2 0.00000 -0.00251 0.00000 0.00000 0.00477
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S -0.05007 0.01514 0.00000 0.10794 -0.03100
20 2S -0.02880 0.00570 0.00000 0.06332 -0.01246
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00134 -0.00077 0.00000 -0.00459 0.00242
23 3PZ -0.00135 0.00032 0.00000 0.00389 -0.00120
24 3 H 1S 0.05007 0.01514 0.00000 -0.10794 -0.03100
25 2S 0.02880 0.00570 0.00000 -0.06332 -0.01246
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 3PY 0.00134 0.00077 0.00000 -0.00459 -0.00242
28 3PZ 0.00135 0.00032 0.00000 -0.00389 -0.00120
11 12 13 14 15
11 7PX 0.00001
12 7PY 0.00000 0.02276
13 7PZ 0.00000 0.00000 0.00362
14 8D 0 0.00000 0.00000 0.00058 0.00010
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 -0.01236 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00232 0.00038 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.00000 0.04728 -0.01508 -0.00245 0.00000
20 2S 0.00000 0.02773 -0.00605 -0.00098 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00000 -0.00200 0.00117 0.00019 0.00000
23 3PZ 0.00000 0.00170 -0.00058 -0.00009 0.00000
24 3 H 1S 0.00000 -0.04728 -0.01508 -0.00245 0.00000
25 2S 0.00000 -0.02773 -0.00605 -0.00098 0.00000
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 3PY 0.00000 -0.00200 -0.00117 -0.00019 0.00000
28 3PZ 0.00000 -0.00170 -0.00058 -0.00009 0.00000
16 17 18 19 20
16 8D-1 0.00671
17 8D+2 0.00000 0.00149
18 8D-2 0.00000 0.00000 0.00000
19 2 H 1S -0.02568 -0.00971 0.00000 0.16144
20 2S -0.01506 -0.00390 0.00000 0.08302 0.04401
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00109 0.00076 0.00000 -0.00908 -0.00442
23 3PZ -0.00092 -0.00037 0.00000 0.00596 0.00305
24 3 H 1S 0.02568 -0.00971 0.00000 -0.03518 -0.03230
25 2S 0.01506 -0.00390 0.00000 -0.03230 -0.02362
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 3PY 0.00109 -0.00076 0.00000 0.00075 -0.00047
28 3PZ 0.00092 -0.00037 0.00000 -0.00111 -0.00110
21 22 23 24 25
21 3PX 0.00000
22 3PY 0.00000 0.00056
23 3PZ 0.00000 -0.00034 0.00022
24 3 H 1S 0.00000 -0.00075 -0.00111 0.16144
25 2S 0.00000 0.00047 -0.00110 0.08302 0.04401
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 3PY 0.00000 -0.00021 0.00004 0.00908 0.00442
28 3PZ 0.00000 -0.00004 -0.00003 0.00596 0.00305
26 27 28
26 3PX 0.00000
27 3PY 0.00000 0.00056
28 3PZ 0.00000 0.00034 0.00022
Full Mulliken population analysis:
1 2 3 4 5
1 1 Si 1S 2.15028
2 2S -0.15123 2.24196
3 3S -0.00102 -0.02615 0.38439
4 4S 0.00177 -0.05438 0.27820 0.36189
5 5PX 0.00000 0.00000 0.00000 0.00000 2.02541
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 -0.02266
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 -0.01082
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 0.00006 -0.00282 0.04091 0.01698 0.00000
20 2S 0.00006 -0.00157 0.01658 -0.02048 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003
22 3PY 0.00000 -0.00031 0.00297 0.00090 0.00000
23 3PZ 0.00000 -0.00013 0.00119 0.00059 0.00000
24 3 H 1S 0.00006 -0.00282 0.04091 0.01698 0.00000
25 2S 0.00006 -0.00157 0.01658 -0.02048 0.00000
26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003
27 3PY 0.00000 -0.00031 0.00297 0.00090 0.00000
28 3PZ 0.00000 -0.00013 0.00119 0.00059 0.00000
6 7 8 9 10
6 5PY 2.03117
7 5PZ 0.00000 2.01855
8 6PX 0.00000 0.00000 0.27962
9 6PY -0.02223 0.00000 0.00000 0.23762
10 6PZ 0.00000 -0.01697 0.00000 0.00000 0.22709
11 7PX 0.00000 0.00000 0.19915 0.00000 0.00000
12 7PY -0.00454 0.00000 0.00000 0.06585 0.00000
13 7PZ 0.00000 -0.00595 0.00000 0.00000 0.10193
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 -0.00318 -0.00105 0.00000 0.07328 0.02500
20 2S -0.00230 -0.00097 0.00000 0.04179 0.01898
21 3PX 0.00000 0.00000 0.00098 0.00000 0.00000
22 3PY -0.00012 -0.00008 0.00000 0.00198 0.00145
23 3PZ -0.00009 0.00001 0.00000 0.00168 0.00001
24 3 H 1S -0.00318 -0.00105 0.00000 0.07328 0.02500
25 2S -0.00230 -0.00097 0.00000 0.04179 0.01898
26 3PX 0.00000 0.00000 0.00098 0.00000 0.00000
27 3PY -0.00012 -0.00008 0.00000 0.00198 0.00145
28 3PZ -0.00009 0.00001 0.00000 0.00168 0.00001
11 12 13 14 15
11 7PX 0.35282
12 7PY 0.00000 0.04552
13 7PZ 0.00000 0.00000 0.11575
14 8D 0 0.00000 0.00000 0.00000 0.00186
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00214
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 0.03711 0.01777 0.00053 0.00000
20 2S 0.00000 0.03021 0.02123 0.00020 0.00000
21 3PX 0.00123 0.00000 0.00000 0.00000 -0.00010
22 3PY 0.00000 -0.00006 0.00033 -0.00006 0.00000
23 3PZ 0.00000 0.00030 0.00012 -0.00002 0.00000
24 3 H 1S 0.00000 0.03711 0.01777 0.00053 0.00000
25 2S 0.00000 0.03021 0.02123 0.00020 0.00000
26 3PX 0.00123 0.00000 0.00000 0.00000 -0.00010
27 3PY 0.00000 -0.00006 0.00033 -0.00006 0.00000
28 3PZ 0.00000 0.00030 0.00012 -0.00002 0.00000
16 17 18 19 20
16 8D-1 0.01342
17 8D+2 0.00000 0.01020
18 8D-2 0.00000 0.00000 0.00000
19 2 H 1S 0.01819 0.00928 0.00000 0.34224
20 2S 0.00494 0.00296 0.00000 0.12912 0.11420
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00049 0.00009 0.00000 0.00000 0.00000
23 3PZ -0.00009 0.00003 0.00000 0.00000 0.00000
24 3 H 1S 0.01819 0.00928 0.00000 -0.00019 -0.00297
25 2S 0.00494 0.00296 0.00000 -0.00297 -0.00509
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 3PY 0.00049 0.00009 0.00000 0.00001 -0.00001
28 3PZ -0.00009 0.00003 0.00000 0.00000 0.00000
21 22 23 24 25
21 3PX 0.00016
22 3PY 0.00000 0.00114
23 3PZ 0.00000 0.00000 0.00049
24 3 H 1S 0.00000 0.00001 0.00000 0.34224
25 2S 0.00000 -0.00001 0.00000 0.12912 0.11420
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28
26 3PX 0.00016
27 3PY 0.00000 0.00114
28 3PZ 0.00000 0.00000 0.00049
Gross orbital populations:
Total Alpha Beta Spin
1 1 Si 1S 2.00006 1.00003 1.00003 -0.00001
2 2S 2.00055 1.00091 0.99964 0.00127
3 3S 0.75872 0.44122 0.31750 0.12372
4 4S 0.58345 0.38949 0.19396 0.19552
5 5PX 1.99188 0.99736 0.99452 0.00284
6 5PY 1.99303 0.99651 0.99651 0.00000
7 5PZ 1.99146 0.99680 0.99466 0.00213
8 6PX 0.45806 0.45232 0.00574 0.44659
9 6PY 0.51869 0.25934 0.25934 0.00000
10 6PZ 0.40295 0.36098 0.04197 0.31901
11 7PX 0.54362 0.54388 -0.00026 0.54414
12 7PY 0.24196 0.12098 0.12098 0.00000
13 7PZ 0.29065 0.27187 0.01878 0.25309
14 8D 0 0.00314 0.00276 0.00039 0.00237
15 8D+1 0.00194 0.00194 0.00000 0.00194
16 8D-1 0.06048 0.03024 0.03024 0.00000
17 8D+2 0.03493 0.02637 0.00856 0.01781
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.70028 0.36569 0.33460 0.03109
20 2S 0.34688 0.17880 0.16808 0.01072
21 3PX 0.00225 0.00225 0.00000 0.00225
22 3PY 0.00872 0.00440 0.00432 0.00008
23 3PZ 0.00408 0.00236 0.00172 0.00064
24 3 H 1S 0.70028 0.36569 0.33460 0.03109
25 2S 0.34688 0.17880 0.16808 0.01072
26 3PX 0.00225 0.00225 0.00000 0.00225
27 3PY 0.00872 0.00440 0.00432 0.00008
28 3PZ 0.00408 0.00236 0.00172 0.00064
Condensed to atoms (all electrons):
1 2 3
1 Si 13.161598 0.356984 0.356984
2 H 0.356984 0.716469 -0.011235
3 H 0.356984 -0.011235 0.716469
Atomic-Atomic Spin Densities.
1 2 3
1 Si 1.993348 -0.041461 -0.041461
2 H -0.041461 0.076586 0.009661
3 H -0.041461 0.009661 0.076586
Mulliken charges and spin densities:
1 2
1 Si 0.124435 1.910427
2 H -0.062218 0.044787
3 H -0.062218 0.044787
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 2.000000
Electronic spatial extent (au): <R**2>= 50.1861
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.2477 Tot= 0.2477
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -16.5372 YY= -15.3703 ZZ= -15.0612
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.8810 YY= 0.2859 ZZ= 0.5950
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -0.2011 XYY= 0.0000
XXY= 0.0000 XXZ= -0.4673 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.7053 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -32.2927 YYYY= -44.2836 ZZZZ= -32.0871 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -13.1051 XXZZ= -10.8253 YYZZ= -12.4336
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.017445816410D+01 E-N=-7.119769702735D+02 KE= 2.900114830272D+02
Symmetry A1 KE= 2.386044926003D+02
Symmetry A2 KE= 2.806707041508D-34
Symmetry B1 KE= 2.534742176783D+01
Symmetry B2 KE= 2.605956865914D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -68.800416 92.240949
2 (A1)--O -6.151515 13.252117
3 (B2)--O -4.262481 12.199962
4 (A1)--O -4.259428 12.198558
5 (B1)--O -4.251390 12.203071
6 (A1)--O -0.727982 1.048502
7 (B2)--O -0.513058 0.829823
8 (A1)--O -0.388843 1.124239
9 (B1)--O -0.303357 0.941280
10 (A1)--V 0.152847 0.698022
11 (B2)--V 0.159935 0.485527
12 (A1)--V 0.354921 1.103585
13 (B2)--V 0.402547 1.287921
14 (A1)--V 0.424670 1.611245
15 (B1)--V 0.439091 1.690825
16 (A2)--V 0.486376 0.955888
17 (A1)--V 0.486515 0.961633
18 (B1)--V 0.487470 0.974471
19 (B2)--V 0.599025 1.316779
20 (A1)--V 0.617966 1.341568
21 (A1)--V 0.902378 1.873781
22 (B2)--V 1.073971 2.068987
23 (B2)--V 1.560962 1.944954
24 (B1)--V 1.641620 2.034086
25 (A2)--V 1.697795 2.069228
26 (A1)--V 1.821983 2.212485
27 (A1)--V 2.093538 2.862083
28 (B2)--V 2.265886 3.208257
Total kinetic energy from orbitals= 2.920770011643D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Si(29) 1.03059 -457.95769 -163.41069 -152.75824
2 H(1) 0.01803 40.29226 14.37728 13.44005
3 H(1) 0.01803 40.29226 14.37728 13.44005
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 1.055822 -1.387489 0.331667
2 Atom -0.006701 0.012319 -0.005618
3 Atom -0.006701 0.012319 -0.005618
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 -0.028006
3 Atom 0.000000 0.000000 0.028006
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -1.3875 147.190 52.521 49.097 0.0000 1.0000 0.0000
1 Si(29) Bbb 0.3317 -35.185 -12.555 -11.736 0.0000 0.0000 1.0000
Bcc 1.0558 -112.006 -39.966 -37.361 1.0000 0.0000 0.0000
Baa -0.0261 -13.902 -4.961 -4.637 0.0000 0.5895 0.8078
2 H(1) Bbb -0.0067 -3.576 -1.276 -1.193 1.0000 0.0000 0.0000
Bcc 0.0328 17.478 6.237 5.830 0.0000 0.8078 -0.5895
Baa -0.0261 -13.902 -4.961 -4.637 0.0000 -0.5895 0.8078
3 H(1) Bbb -0.0067 -3.576 -1.276 -1.193 1.0000 0.0000 0.0000
Bcc 0.0328 17.478 6.237 5.830 0.0000 0.8078 0.5895
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Tue Mar 26 00:11:22 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H2Si1(3)\LOOS\26-Mar-201
9\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\Si\X,1,1.\H,1,1.48
656291,2,59.20730743\H,1,1.48656291,2,59.20730743,3,180.,0\\Version=ES
64L-G09RevD.01\State=3-B1\HF=-290.0097533\MP2=-290.0838112\MP3=-290.10
09273\PUHF=-290.0097533\PMP2-0=-290.0838112\MP4SDQ=-290.1046613\CCSD=-
290.1058962\CCSD(T)=-290.1077614\RMSD=6.356e-09\PG=C02V [C2(Si1),SGV(H
2)]\\@
I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND.
-- LINUS OF PEANUTS
Job cpu time: 0 days 0 hours 0 minutes 6.9 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 26 00:11:22 2019.
Reference in New Issue View Git Blame Copy Permalink