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srDFT_G2/G09/Large_core/Molecules/vdz/SiO.out
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2019-03-28 15:06:14 +01:00

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Entering Gaussian System, Link 0=g09
Input=SiO.inp
Output=SiO.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40052.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40053.
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 00:12:32 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Si
O 1 sio
Variables:
sio 1.51283
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2
IAtWgt= 28 16
AtmWgt= 27.9769284 15.9949146
NucSpn= 0 0
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000
AtZNuc= 14.0000000 8.0000000
Leave Link 101 at Tue Mar 26 00:12:32 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 8 0 0.000000 0.000000 1.512826
---------------------------------------------------------------------
Stoichiometry OSi
Framework group C*V[C*(OSi)]
Deg. of freedom 1
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 14 0 0.000000 0.000000 0.550118
2 8 0 0.000000 0.000000 -0.962707
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 21.6986177 21.6986177
Leave Link 202 at Tue Mar 26 00:12:32 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: 12 primitive shells out of 72 were deleted.
AO basis set (Overlap normalization):
Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.039573247224
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 1.039573247224
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 1.039573247224
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 1.039573247224
0.9243000000D-01 0.1000000000D+01
Atom Si1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 1.039573247224
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 1.039573247224
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 1.039573247224
0.8768000000D-01 0.1000000000D+01
Atom Si1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.039573247224
0.2750000000D+00 0.1000000000D+01
Atom O2 Shell 9 S 7 bf 19 - 19 0.000000000000 0.000000000000 -1.819253182642
0.1172000000D+05 0.7118644339D-03
0.1759000000D+04 0.5485201992D-02
0.4008000000D+03 0.2790992963D-01
0.1137000000D+03 0.1051332075D+00
0.3703000000D+02 0.2840024898D+00
0.1327000000D+02 0.4516739459D+00
0.5025000000D+01 0.2732081255D+00
Atom O2 Shell 10 S 7 bf 20 - 20 0.000000000000 0.000000000000 -1.819253182642
0.1172000000D+05 0.7690300460D-05
0.4008000000D+03 0.3134845790D-03
0.1137000000D+03 -0.2966148530D-02
0.3703000000D+02 -0.1087535430D-01
0.1327000000D+02 -0.1207538168D+00
0.5025000000D+01 -0.1062752639D+00
0.1013000000D+01 0.1095975478D+01
Atom O2 Shell 11 S 1 bf 21 - 21 0.000000000000 0.000000000000 -1.819253182642
0.3023000000D+00 0.1000000000D+01
Atom O2 Shell 12 P 3 bf 22 - 24 0.000000000000 0.000000000000 -1.819253182642
0.1770000000D+02 0.6267916628D-01
0.3854000000D+01 0.3335365659D+00
0.1046000000D+01 0.7412396416D+00
Atom O2 Shell 13 P 1 bf 25 - 27 0.000000000000 0.000000000000 -1.819253182642
0.2753000000D+00 0.1000000000D+01
Atom O2 Shell 14 D 1 bf 28 - 32 0.000000000000 0.000000000000 -1.819253182642
0.1185000000D+01 0.1000000000D+01
There are 18 symmetry adapted cartesian basis functions of A1 symmetry.
There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
There are 7 symmetry adapted cartesian basis functions of B1 symmetry.
There are 7 symmetry adapted cartesian basis functions of B2 symmetry.
There are 16 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 7 symmetry adapted basis functions of B1 symmetry.
There are 7 symmetry adapted basis functions of B2 symmetry.
32 basis functions, 104 primitive gaussians, 34 cartesian basis functions
11 alpha electrons 11 beta electrons
nuclear repulsion energy 39.1769149851 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Tue Mar 26 00:12:33 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.
NBasis= 32 RedAO= T EigKep= 5.68D-02 NBF= 16 2 7 7
NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7
Leave Link 302 at Tue Mar 26 00:12:33 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 00:12:33 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= -363.536470503659
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
(SG)
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG)
(PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA)
(PI) (PI) (SG)
The electronic state of the initial guess is 1-SG.
Leave Link 401 at Tue Mar 26 00:12:33 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=1014234.
IVT= 22530 IEndB= 22530 NGot= 33554432 MDV= 33452861
LenX= 33452861 LenY= 33451264
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= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -363.609743030062
DIIS: error= 8.00D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -363.609743030062 IErMin= 1 ErrMin= 8.00D-02
ErrMax= 8.00D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-01 BMatP= 2.31D-01
IDIUse=3 WtCom= 2.00D-01 WtEn= 8.00D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.285 Goal= None Shift= 0.000
GapD= 0.285 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=1.79D-02 MaxDP=2.07D-01 OVMax= 3.03D-01
Cycle 2 Pass 1 IDiag 1:
E= -363.683997865421 Delta-E= -0.074254835360 Rises=F Damp=T
DIIS: error= 2.80D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -363.683997865421 IErMin= 2 ErrMin= 2.80D-02
ErrMax= 2.80D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-02 BMatP= 2.31D-01
IDIUse=3 WtCom= 7.20D-01 WtEn= 2.80D-01
Coeff-Com: 0.226D-01 0.977D+00
Coeff-En: 0.120D+00 0.880D+00
Coeff: 0.499D-01 0.950D+00
Gap= 0.494 Goal= None Shift= 0.000
RMSDP=2.98D-03 MaxDP=3.56D-02 DE=-7.43D-02 OVMax= 1.75D-01
Cycle 3 Pass 1 IDiag 1:
E= -363.788487850202 Delta-E= -0.104489984780 Rises=F Damp=F
DIIS: error= 6.22D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -363.788487850202 IErMin= 3 ErrMin= 6.22D-03
ErrMax= 6.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-03 BMatP= 1.57D-02
IDIUse=3 WtCom= 9.38D-01 WtEn= 6.22D-02
Coeff-Com: -0.641D-01 0.363D-01 0.103D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.601D-01 0.340D-01 0.103D+01
Gap= 0.486 Goal= None Shift= 0.000
RMSDP=1.05D-03 MaxDP=9.07D-03 DE=-1.04D-01 OVMax= 1.45D-02
Cycle 4 Pass 1 IDiag 1:
E= -363.789799797163 Delta-E= -0.001311946962 Rises=F Damp=F
DIIS: error= 8.02D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -363.789799797163 IErMin= 4 ErrMin= 8.02D-04
ErrMax= 8.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-05 BMatP= 1.10D-03
IDIUse=3 WtCom= 9.92D-01 WtEn= 8.02D-03
Coeff-Com: 0.228D-01-0.300D-01-0.308D+00 0.132D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.226D-01-0.297D-01-0.306D+00 0.131D+01
Gap= 0.487 Goal= None Shift= 0.000
RMSDP=3.68D-04 MaxDP=2.89D-03 DE=-1.31D-03 OVMax= 5.08D-03
Cycle 5 Pass 1 IDiag 1:
E= -363.789868042104 Delta-E= -0.000068244940 Rises=F Damp=F
DIIS: error= 1.01D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -363.789868042104 IErMin= 5 ErrMin= 1.01D-04
ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-07 BMatP= 2.44D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03
Coeff-Com: -0.463D-03 0.175D-02 0.756D-03-0.114D+00 0.111D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.463D-03 0.175D-02 0.755D-03-0.114D+00 0.111D+01
Gap= 0.487 Goal= None Shift= 0.000
RMSDP=5.92D-05 MaxDP=4.55D-04 DE=-6.82D-05 OVMax= 8.46D-04
Cycle 6 Pass 1 IDiag 1:
E= -363.789869791243 Delta-E= -0.000001749139 Rises=F Damp=F
DIIS: error= 6.51D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -363.789869791243 IErMin= 6 ErrMin= 6.51D-05
ErrMax= 6.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 5.55D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.124D-02 0.180D-02 0.983D-02-0.162D-01-0.249D+00 0.126D+01
Coeff: -0.124D-02 0.180D-02 0.983D-02-0.162D-01-0.249D+00 0.126D+01
Gap= 0.487 Goal= None Shift= 0.000
RMSDP=1.68D-05 MaxDP=1.28D-04 DE=-1.75D-06 OVMax= 2.64D-04
Cycle 7 Pass 1 IDiag 1:
E= -363.789870002717 Delta-E= -0.000000211474 Rises=F Damp=F
DIIS: error= 2.35D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -363.789870002717 IErMin= 7 ErrMin= 2.35D-05
ErrMax= 2.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-08 BMatP= 1.03D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.422D-03-0.569D-03-0.544D-02 0.165D-01 0.327D-01-0.643D+00
Coeff-Com: 0.160D+01
Coeff: 0.422D-03-0.569D-03-0.544D-02 0.165D-01 0.327D-01-0.643D+00
Coeff: 0.160D+01
Gap= 0.487 Goal= None Shift= 0.000
RMSDP=8.22D-06 MaxDP=8.87D-05 DE=-2.11D-07 OVMax= 1.24D-04
Cycle 8 Pass 1 IDiag 1:
E= -363.789870033761 Delta-E= -0.000000031044 Rises=F Damp=F
DIIS: error= 2.41D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -363.789870033761 IErMin= 8 ErrMin= 2.41D-06
ErrMax= 2.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-10 BMatP= 1.31D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.378D-04 0.317D-04 0.112D-02-0.341D-02 0.787D-02 0.990D-01
Coeff-Com: -0.398D+00 0.129D+01
Coeff: -0.378D-04 0.317D-04 0.112D-02-0.341D-02 0.787D-02 0.990D-01
Coeff: -0.398D+00 0.129D+01
Gap= 0.487 Goal= None Shift= 0.000
RMSDP=9.55D-07 MaxDP=1.01D-05 DE=-3.10D-08 OVMax= 1.13D-05
Cycle 9 Pass 1 IDiag 1:
E= -363.789870034250 Delta-E= -0.000000000489 Rises=F Damp=F
DIIS: error= 4.48D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -363.789870034250 IErMin= 9 ErrMin= 4.48D-07
ErrMax= 4.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-12 BMatP= 2.26D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.583D-05 0.992D-05-0.489D-04 0.159D-03-0.145D-02-0.263D-02
Coeff-Com: 0.211D-01-0.135D+00 0.112D+01
Coeff: -0.583D-05 0.992D-05-0.489D-04 0.159D-03-0.145D-02-0.263D-02
Coeff: 0.211D-01-0.135D+00 0.112D+01
Gap= 0.487 Goal= None Shift= 0.000
RMSDP=9.17D-08 MaxDP=8.60D-07 DE=-4.89D-10 OVMax= 7.16D-07
Cycle 10 Pass 1 IDiag 1:
E= -363.789870034255 Delta-E= -0.000000000005 Rises=F Damp=F
DIIS: error= 6.80D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -363.789870034255 IErMin=10 ErrMin= 6.80D-08
ErrMax= 6.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-13 BMatP= 5.13D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.282D-06-0.301D-06 0.167D-04-0.770D-04 0.446D-03 0.341D-03
Coeff-Com: -0.452D-02 0.301D-01-0.336D+00 0.131D+01
Coeff: 0.282D-06-0.301D-06 0.167D-04-0.770D-04 0.446D-03 0.341D-03
Coeff: -0.452D-02 0.301D-01-0.336D+00 0.131D+01
Gap= 0.487 Goal= None Shift= 0.000
RMSDP=1.96D-08 MaxDP=1.68D-07 DE=-4.83D-12 OVMax= 1.75D-07
Cycle 11 Pass 1 IDiag 1:
E= -363.789870034255 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 4.43D-09 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -363.789870034255 IErMin=11 ErrMin= 4.43D-09
ErrMax= 4.43D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-16 BMatP= 1.74D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.861D-07 0.754D-07-0.152D-05 0.118D-04-0.911D-04 0.637D-04
Coeff-Com: 0.515D-03-0.421D-02 0.536D-01-0.282D+00 0.123D+01
Coeff: -0.861D-07 0.754D-07-0.152D-05 0.118D-04-0.911D-04 0.637D-04
Coeff: 0.515D-03-0.421D-02 0.536D-01-0.282D+00 0.123D+01
Gap= 0.487 Goal= None Shift= 0.000
RMSDP=1.96D-09 MaxDP=1.69D-08 DE=-1.71D-13 OVMax= 2.46D-08
SCF Done: E(ROHF) = -363.789870034 A.U. after 11 cycles
NFock= 11 Conv=0.20D-08 -V/T= 2.0001
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 3.637574677153D+02 PE=-9.464685404152D+02 EE= 1.797442876806D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Mar 26 00:12:33 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 2.19D-04
Largest core mixing into a valence orbital is 8.92D-05
Largest valence mixing into a core orbital is 2.19D-04
Largest core mixing into a valence orbital is 8.92D-05
Range of M.O.s used for correlation: 7 32
NBasis= 32 NAE= 11 NBE= 11 NFC= 6 NFV= 0
NROrb= 26 NOA= 5 NOB= 5 NVA= 21 NVB= 21
Singles contribution to E2= -0.3597291260D-16
Leave Link 801 at Tue Mar 26 00:12:34 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= 2 MOrb= 5 LenV= 33357229
LASXX= 9480 LTotXX= 9480 LenRXX= 9480
LTotAB= 11427 MaxLAS= 77350 LenRXY= 77350
NonZer= 83200 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 807726
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 5.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 5 LenV= 33357229
LASXX= 9480 LTotXX= 9480 LenRXX= 77350
LTotAB= 7431 MaxLAS= 77350 LenRXY= 7431
NonZer= 83200 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 805677
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 5.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1380989259D-01 E2= -0.3596272268D-01
alpha-beta T2 = 0.8128223014D-01 E2= -0.2013820820D+00
beta-beta T2 = 0.1380989259D-01 E2= -0.3596272268D-01
ANorm= 0.1053044166D+01
E2 = -0.2733075273D+00 EUMP2 = -0.36406317756158D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.36378987003D+03 E(PMP2)= -0.36406317756D+03
Leave Link 804 at Tue Mar 26 00:12:34 2019, MaxMem= 33554432 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 6 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=963130.
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= 528 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= 70
NAB= 25 NAA= 10 NBB= 10.
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
MP4(R+Q)= -0.32112677D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 7.2216757D-02 conv= 1.00D-05.
RLE energy= -0.2694770272
E3= 0.70962168D-02 EROMP3= -0.36405608134D+03
E4(SDQ)= -0.17041047D-01 ROMP4(SDQ)= -0.36407312239D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.26942258 E(Corr)= -364.05929261
NORM(A)= 0.10507054D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 4.7101080D-01 conv= 1.00D-05.
RLE energy= -0.2680278432
DE(Corr)= -0.26112455 E(CORR)= -364.05099458 Delta= 8.30D-03
NORM(A)= 0.10503195D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 3.7175151D-01 conv= 1.00D-05.
RLE energy= -0.2718559904
DE(Corr)= -0.26431205 E(CORR)= -364.05418208 Delta=-3.19D-03
NORM(A)= 0.10535644D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 3.1751077D-01 conv= 1.00D-05.
RLE energy= -0.2876017134
DE(Corr)= -0.26654732 E(CORR)= -364.05641736 Delta=-2.24D-03
NORM(A)= 0.11247392D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 6.2075011D-01 conv= 1.00D-05.
RLE energy= -0.2783372769
DE(Corr)= -0.30202046 E(CORR)= -364.09189049 Delta=-3.55D-02
NORM(A)= 0.10673922D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 6.5503815D-02 conv= 1.00D-05.
RLE energy= -0.2790417176
DE(Corr)= -0.27654752 E(CORR)= -364.06641755 Delta= 2.55D-02
NORM(A)= 0.10712625D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 5.2224342D-03 conv= 1.00D-05.
RLE energy= -0.2789681861
DE(Corr)= -0.27886495 E(CORR)= -364.06873498 Delta=-2.32D-03
NORM(A)= 0.10715534D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.4785893D-03 conv= 1.00D-05.
RLE energy= -0.2789672276
DE(Corr)= -0.27898217 E(CORR)= -364.06885221 Delta=-1.17D-04
NORM(A)= 0.10715707D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 6.9138115D-04 conv= 1.00D-05.
RLE energy= -0.2789679310
DE(Corr)= -0.27896586 E(CORR)= -364.06883589 Delta= 1.63D-05
NORM(A)= 0.10715779D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.5048016D-04 conv= 1.00D-05.
RLE energy= -0.2789656247
DE(Corr)= -0.27896310 E(CORR)= -364.06883314 Delta= 2.76D-06
NORM(A)= 0.10715844D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 6.0934833D-05 conv= 1.00D-05.
RLE energy= -0.2789657367
DE(Corr)= -0.27896631 E(CORR)= -364.06883634 Delta=-3.20D-06
NORM(A)= 0.10715827D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.8106055D-05 conv= 1.00D-05.
RLE energy= -0.2789658492
DE(Corr)= -0.27896553 E(CORR)= -364.06883557 Delta= 7.72D-07
NORM(A)= 0.10715832D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 6.3519159D-06 conv= 1.00D-05.
RLE energy= -0.2789657706
DE(Corr)= -0.27896575 E(CORR)= -364.06883578 Delta=-2.17D-07
NORM(A)= 0.10715832D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 2.5930714D-06 conv= 1.00D-05.
RLE energy= -0.2789658168
DE(Corr)= -0.27896578 E(CORR)= -364.06883582 Delta=-3.42D-08
NORM(A)= 0.10715832D+01
CI/CC converged in 14 iterations to DelEn=-3.42D-08 Conv= 1.00D-07 ErrA1= 2.59D-06 Conv= 1.00D-05
Largest amplitude= 7.14D-02
Time for triples= 4.43 seconds.
T4(CCSD)= -0.14443953D-01
T5(CCSD)= 0.27972342D-02
CCSD(T)= -0.36408048254D+03
Discarding MO integrals.
Leave Link 913 at Tue Mar 26 00:12:55 2019, MaxMem= 33554432 cpu: 8.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
(SG)
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG)
(PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA)
(PI) (PI) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -68.82698 -20.53436 -6.17606 -4.27770 -4.27690
Alpha occ. eigenvalues -- -4.27690 -1.26483 -0.60839 -0.46867 -0.46867
Alpha occ. eigenvalues -- -0.43179
Alpha virt. eigenvalues -- 0.05521 0.05521 0.18124 0.38342 0.46532
Alpha virt. eigenvalues -- 0.46532 0.52828 0.52828 0.55364 0.65658
Alpha virt. eigenvalues -- 0.65658 0.96194 1.34903 1.34903 1.38456
Alpha virt. eigenvalues -- 2.03586 3.00059 3.00059 3.12766 3.12766
Alpha virt. eigenvalues -- 3.50974
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -68.82698 -20.53436 -6.17606 -4.27770 -4.27690
1 1 Si 1S 1.00085 0.00002 -0.26481 -0.00042 0.00000
2 2S -0.00314 0.00013 1.03244 0.00162 0.00000
3 3S 0.00064 0.00067 0.03088 -0.00130 0.00000
4 4S -0.00022 0.00120 -0.00898 -0.00025 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.99417
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00002 0.00004 -0.00055 0.99425 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.02023
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.00015 -0.00104 -0.00306 0.01872 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00321
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.00003 -0.00089 -0.00041 -0.00206 0.00000
14 8D 0 0.00009 0.00053 0.00185 -0.00063 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00025
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 O 1S 0.00001 0.99720 -0.00058 0.00210 0.00000
20 2S 0.00004 0.01529 0.00132 -0.00359 0.00000
21 3S -0.00024 -0.00510 -0.00342 -0.00031 0.00000
22 4PX 0.00000 0.00000 0.00000 0.00000 0.00061
23 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
24 4PZ -0.00002 0.00110 0.00133 -0.00496 0.00000
25 5PX 0.00000 0.00000 0.00000 0.00000 -0.00007
26 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
27 5PZ -0.00017 -0.00152 -0.00300 0.00017 0.00000
28 6D 0 -0.00004 0.00000 0.00066 -0.00194 0.00000
29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00037
30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
O O O O O
Eigenvalues -- -4.27690 -1.26483 -0.60839 -0.46867 -0.46867
1 1 Si 1S 0.00000 0.02181 0.05060 0.00000 0.00000
2 2S 0.00000 -0.09174 -0.19621 0.00000 0.00000
3 3S 0.00000 0.13606 0.41409 0.00000 0.00000
4 4S 0.00000 0.04155 0.19612 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 -0.09975 0.00000
6 5PY 0.99417 0.00000 0.00000 0.00000 -0.09975
7 5PZ 0.00000 0.08563 0.04131 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.21214 0.00000
9 6PY 0.02023 0.00000 0.00000 0.00000 0.21214
10 6PZ 0.00000 -0.11833 -0.06320 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.15574 0.00000
12 7PY -0.00321 0.00000 0.00000 0.00000 0.15574
13 7PZ 0.00000 -0.01316 0.07712 0.00000 0.00000
14 8D 0 0.00000 0.05333 0.03016 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 -0.10087 0.00000
16 8D-1 0.00025 0.00000 0.00000 0.00000 -0.10087
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 O 1S 0.00000 -0.21348 0.07163 0.00000 0.00000
20 2S 0.00000 0.44739 -0.16052 0.00000 0.00000
21 3S 0.00000 0.46489 -0.28382 0.00000 0.00000
22 4PX 0.00000 0.00000 0.00000 0.54187 0.00000
23 4PY 0.00061 0.00000 0.00000 0.00000 0.54187
24 4PZ 0.00000 0.09819 0.45724 0.00000 0.00000
25 5PX 0.00000 0.00000 0.00000 0.41114 0.00000
26 5PY -0.00007 0.00000 0.00000 0.00000 0.41114
27 5PZ 0.00000 0.03401 0.28396 0.00000 0.00000
28 6D 0 0.00000 0.01692 0.02078 0.00000 0.00000
29 6D+1 0.00000 0.00000 0.00000 0.02620 0.00000
30 6D-1 0.00037 0.00000 0.00000 0.00000 0.02620
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
O V V V V
Eigenvalues -- -0.43179 0.05521 0.05521 0.18124 0.38342
1 1 Si 1S 0.03588 0.00000 0.00000 -0.01061 -0.07953
2 2S -0.15659 0.00000 0.00000 0.09373 -0.12211
3 3S 0.26796 0.00000 0.00000 0.01051 -1.68377
4 4S 0.52104 0.00000 0.00000 -0.62340 1.86339
5 5PX 0.00000 0.00000 -0.15194 0.00000 0.00000
6 5PY 0.00000 -0.15194 0.00000 0.00000 0.00000
7 5PZ -0.16690 0.00000 0.00000 -0.04964 0.12094
8 6PX 0.00000 0.00000 0.31183 0.00000 0.00000
9 6PY 0.00000 0.31183 0.00000 0.00000 0.00000
10 6PZ 0.37207 0.00000 0.00000 0.04937 -0.56084
11 7PX 0.00000 0.00000 0.77985 0.00000 0.00000
12 7PY 0.00000 0.77985 0.00000 0.00000 0.00000
13 7PZ 0.16525 0.00000 0.00000 1.11037 0.31910
14 8D 0 -0.05543 0.00000 0.00000 0.18885 0.05296
15 8D+1 0.00000 0.00000 0.11596 0.00000 0.00000
16 8D-1 0.00000 0.11596 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 O 1S -0.00062 0.00000 0.00000 -0.07044 0.01293
20 2S 0.00468 0.00000 0.00000 0.06963 0.00784
21 3S 0.04360 0.00000 0.00000 0.70252 -0.29467
22 4PX 0.00000 0.00000 -0.25371 0.00000 0.00000
23 4PY 0.00000 -0.25371 0.00000 0.00000 0.00000
24 4PZ -0.35012 0.00000 0.00000 0.13526 0.07698
25 5PX 0.00000 0.00000 -0.32307 0.00000 0.00000
26 5PY 0.00000 -0.32307 0.00000 0.00000 0.00000
27 5PZ -0.24669 0.00000 0.00000 0.13622 -0.06231
28 6D 0 -0.01644 0.00000 0.00000 0.01125 -0.00941
29 6D+1 0.00000 0.00000 -0.00151 0.00000 0.00000
30 6D-1 0.00000 -0.00151 0.00000 0.00000 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
V V V V V
Eigenvalues -- 0.46532 0.46532 0.52828 0.52828 0.55364
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.02189
2 2S 0.00000 0.00000 0.00000 0.00000 0.03903
3 3S 0.00000 0.00000 0.00000 0.00000 0.45503
4 4S 0.00000 0.00000 0.00000 0.00000 -0.87134
5 5PX 0.00000 -0.30709 0.00000 0.00000 0.00000
6 5PY -0.30709 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.16859
8 6PX 0.00000 1.30161 0.00000 0.00000 0.00000
9 6PY 1.30161 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.61052
11 7PX 0.00000 -1.08359 0.00000 0.00000 0.00000
12 7PY -1.08359 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 1.06598
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.94781
15 8D+1 0.00000 0.08249 0.00000 0.00000 0.00000
16 8D-1 0.08249 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.99867 0.00000
18 8D-2 0.00000 0.00000 0.99867 0.00000 0.00000
19 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.02209
20 2S 0.00000 0.00000 0.00000 0.00000 -0.06542
21 3S 0.00000 0.00000 0.00000 0.00000 0.99411
22 4PX 0.00000 -0.04901 0.00000 0.00000 0.00000
23 4PY -0.04901 0.00000 0.00000 0.00000 0.00000
24 4PZ 0.00000 0.00000 0.00000 0.00000 -0.23979
25 5PX 0.00000 0.01952 0.00000 0.00000 0.00000
26 5PY 0.01952 0.00000 0.00000 0.00000 0.00000
27 5PZ 0.00000 0.00000 0.00000 0.00000 0.18605
28 6D 0 0.00000 0.00000 0.00000 0.00000 0.02181
29 6D+1 0.00000 0.01813 0.00000 0.00000 0.00000
30 6D-1 0.01813 0.00000 0.00000 0.00000 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.01730 0.00000
32 6D-2 0.00000 0.00000 0.01730 0.00000 0.00000
21 22 23 24 25
V V V V V
Eigenvalues -- 0.65658 0.65658 0.96194 1.34903 1.34903
1 1 Si 1S 0.00000 0.00000 -0.05287 0.00000 0.00000
2 2S 0.00000 0.00000 -0.11913 0.00000 0.00000
3 3S 0.00000 0.00000 -1.26823 0.00000 0.00000
4 4S 0.00000 0.00000 -0.18842 0.00000 0.00000
5 5PX 0.00000 0.03796 0.00000 0.00000 0.00379
6 5PY 0.03796 0.00000 0.00000 0.00379 0.00000
7 5PZ 0.00000 0.00000 -0.25944 0.00000 0.00000
8 6PX 0.00000 -0.14478 0.00000 0.00000 -0.08824
9 6PY -0.14478 0.00000 0.00000 -0.08824 0.00000
10 6PZ 0.00000 0.00000 1.79950 0.00000 0.00000
11 7PX 0.00000 -0.15482 0.00000 0.00000 -0.29800
12 7PY -0.15482 0.00000 0.00000 -0.29800 0.00000
13 7PZ 0.00000 0.00000 -0.10243 0.00000 0.00000
14 8D 0 0.00000 0.00000 -1.09044 0.00000 0.00000
15 8D+1 0.00000 1.11739 0.00000 0.00000 0.33160
16 8D-1 1.11739 0.00000 0.00000 0.33160 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 O 1S 0.00000 0.00000 -0.10167 0.00000 0.00000
20 2S 0.00000 0.00000 0.23978 0.00000 0.00000
21 3S 0.00000 0.00000 1.48648 0.00000 0.00000
22 4PX 0.00000 0.25905 0.00000 0.00000 -0.96994
23 4PY 0.25905 0.00000 0.00000 -0.96994 0.00000
24 4PZ 0.00000 0.00000 0.00312 0.00000 0.00000
25 5PX 0.00000 0.46536 0.00000 0.00000 1.28798
26 5PY 0.46536 0.00000 0.00000 1.28798 0.00000
27 5PZ 0.00000 0.00000 1.66604 0.00000 0.00000
28 6D 0 0.00000 0.00000 -0.01624 0.00000 0.00000
29 6D+1 0.00000 -0.01390 0.00000 0.00000 -0.04915
30 6D-1 -0.01390 0.00000 0.00000 -0.04915 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 1.38456 2.03586 3.00059 3.00059 3.12766
1 1 Si 1S -0.00338 -0.01693 0.00000 0.00000 0.00000
2 2S 0.16276 -0.06355 0.00000 0.00000 0.00000
3 3S 0.29312 -0.51379 0.00000 0.00000 0.00000
4 4S -0.24435 -0.86793 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.04192
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.10108 -0.06044 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.19750
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.08081 0.91263 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.02181
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.17800 0.63413 0.00000 0.00000 0.00000
14 8D 0 -0.56806 -0.62691 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.31664
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 -0.08564 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 -0.08564 0.00000
19 2 O 1S -0.00951 0.00821 0.00000 0.00000 0.00000
20 2S 0.07155 -1.85910 0.00000 0.00000 0.00000
21 3S 0.34389 3.29754 0.00000 0.00000 0.00000
22 4PX 0.00000 0.00000 0.00000 0.00000 -0.09332
23 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
24 4PZ 0.99814 0.01000 0.00000 0.00000 0.00000
25 5PX 0.00000 0.00000 0.00000 0.00000 0.27102
26 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
27 5PZ -0.95815 0.97702 0.00000 0.00000 0.00000
28 6D 0 0.03321 -0.20282 0.00000 0.00000 0.00000
29 6D+1 0.00000 0.00000 0.00000 0.00000 1.03304
30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 6D+2 0.00000 0.00000 1.00219 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 1.00219 0.00000
31 32
V V
Eigenvalues -- 3.12766 3.50974
1 1 Si 1S 0.00000 -0.03468
2 2S 0.00000 -0.11831
3 3S 0.00000 -0.99659
4 4S 0.00000 -0.26044
5 5PX 0.00000 0.00000
6 5PY 0.04192 0.00000
7 5PZ 0.00000 -0.10988
8 6PX 0.00000 0.00000
9 6PY -0.19750 0.00000
10 6PZ 0.00000 1.27082
11 7PX 0.00000 0.00000
12 7PY -0.02181 0.00000
13 7PZ 0.00000 0.11944
14 8D 0 0.00000 -0.66510
15 8D+1 0.00000 0.00000
16 8D-1 0.31664 0.00000
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000
19 2 O 1S 0.00000 -0.03193
20 2S 0.00000 -0.75630
21 3S 0.00000 2.03437
22 4PX 0.00000 0.00000
23 4PY -0.09332 0.00000
24 4PZ 0.00000 -0.05558
25 5PX 0.00000 0.00000
26 5PY 0.27102 0.00000
27 5PZ 0.00000 1.17549
28 6D 0 0.00000 1.09239
29 6D+1 0.00000 0.00000
30 6D-1 1.03304 0.00000
31 6D+2 0.00000 0.00000
32 6D-2 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 Si 1S 1.07614
2 2S -0.29409 1.13739
3 3S 0.02600 -0.10381 0.26274
4 4S 0.03168 -0.13315 0.22621 0.31175
5 5PX 0.00000 0.00000 0.00000 0.00000 0.99832
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00232 0.01121 -0.01728 -0.07555 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.00105
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00823 -0.03813 0.05731 0.17658 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.01873
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00962 -0.04023 0.07441 0.10068 0.00000
14 8D 0 0.00031 -0.00022 0.00495 -0.02076 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01031
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 O 1S -0.00088 0.00516 0.00110 0.00605 0.00000
20 2S 0.00150 -0.00893 -0.00429 -0.01045 0.00000
21 3S -0.00199 0.00268 -0.04270 -0.01361 0.00000
22 4PX 0.00000 0.00000 0.00000 0.00000 -0.05345
23 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
24 4PZ 0.01234 -0.04253 0.10892 -0.08869 0.00000
25 5PX 0.00000 0.00000 0.00000 0.00000 -0.04108
26 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
27 5PZ 0.00688 -0.02330 0.05601 -0.07141 0.00000
28 6D 0 0.00062 -0.00238 0.00653 -0.00379 0.00000
29 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00224
30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.99832
7 5PZ 0.00000 1.02542
8 6PX 0.00000 0.00000 0.04541
9 6PY -0.00105 0.00000 0.00000 0.04541
10 6PZ 0.00000 -0.05622 0.00000 0.00000 0.15680
11 7PX 0.00000 0.00000 0.03297 0.00000 0.00000
12 7PY -0.01873 0.00000 0.00000 0.03297 0.00000
13 7PZ 0.00000 -0.02756 0.00000 0.00000 0.05813
14 8D 0 0.00000 0.01444 0.00000 0.00000 -0.02886
15 8D+1 0.00000 0.00000 -0.02139 0.00000 0.00000
16 8D-1 0.01031 0.00000 0.00000 -0.02139 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 O 1S 0.00000 -0.01309 0.00000 0.00000 0.01951
20 2S 0.00000 0.02732 0.00000 0.00000 -0.04114
21 3S 0.00000 0.02050 0.00000 0.00000 -0.02084
22 4PX 0.00000 0.00000 0.11497 0.00000 0.00000
23 4PY -0.05345 0.00000 0.00000 0.11497 0.00000
24 4PZ 0.00000 0.08079 0.00000 0.00000 -0.17089
25 5PX 0.00000 0.00000 0.08722 0.00000 0.00000
26 5PY -0.04108 0.00000 0.00000 0.08722 0.00000
27 5PZ 0.00000 0.05598 0.00000 0.00000 -0.11374
28 6D 0 0.00000 0.00312 0.00000 0.00000 -0.00947
29 6D+1 0.00000 0.00000 0.00556 0.00000 0.00000
30 6D-1 -0.00224 0.00000 0.00000 0.00556 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.02426
12 7PY 0.00000 0.02426
13 7PZ 0.00000 0.00000 0.03343
14 8D 0 0.00000 0.00000 -0.00754 0.00683
15 8D+1 -0.01571 0.00000 0.00000 0.00000 0.01018
16 8D-1 0.00000 -0.01571 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 O 1S 0.00000 0.00000 0.00734 -0.00866 0.00000
20 2S 0.00000 0.00000 -0.01750 0.01877 0.00000
21 3S 0.00000 0.00000 -0.02079 0.01381 0.00000
22 4PX 0.08439 0.00000 0.00000 0.00000 -0.05466
23 4PY 0.00000 0.08439 0.00000 0.00000 0.00000
24 4PZ 0.00000 0.00000 -0.02388 0.03844 0.00000
25 5PX 0.06403 0.00000 0.00000 0.00000 -0.04147
26 5PY 0.00000 0.06403 0.00000 0.00000 0.00000
27 5PZ 0.00000 0.00000 -0.01931 0.02405 0.00000
28 6D 0 0.00000 0.00000 -0.00133 0.00244 0.00000
29 6D+1 0.00408 0.00000 0.00000 0.00000 -0.00264
30 6D-1 0.00000 0.00408 0.00000 0.00000 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.01018
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 2 O 1S 0.00000 0.00000 0.00000 1.04512
20 2S 0.00000 0.00000 0.00000 -0.09177 0.22619
21 3S 0.00000 0.00000 0.00000 -0.12469 0.25367
22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 4PY -0.05466 0.00000 0.00000 0.00000 0.00000
24 4PZ 0.00000 0.00000 0.00000 0.01309 -0.03107
25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
26 5PY -0.04147 0.00000 0.00000 0.00000 0.00000
27 5PZ 0.00000 0.00000 0.00000 0.01172 -0.03155
28 6D 0 0.00000 0.00000 0.00000 -0.00212 0.00417
29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 6D-1 -0.00264 0.00000 0.00000 0.00000 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3S 0.29861
22 4PX 0.00000 0.29362
23 4PY 0.00000 0.00000 0.29362
24 4PZ -0.09940 0.00000 0.00000 0.34132
25 5PX 0.00000 0.22279 0.00000 0.00000 0.16904
26 5PY 0.00000 0.00000 0.22279 0.00000 0.00000
27 5PZ -0.07552 0.00000 0.00000 0.21954 0.00000
28 6D 0 0.00125 0.00000 0.00000 0.01693 0.00000
29 6D+1 0.00000 0.01419 0.00000 0.00000 0.01077
30 6D-1 0.00000 0.00000 0.01419 0.00000 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 5PY 0.16904
27 5PZ 0.00000 0.14266
28 6D 0 0.00000 0.01053 0.00099
29 6D+1 0.00000 0.00000 0.00000 0.00069
30 6D-1 0.01077 0.00000 0.00000 0.00000 0.00069
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32
31 6D+2 0.00000
32 6D-2 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 Si 1S 1.07614
2 2S -0.29409 1.13739
3 3S 0.02600 -0.10381 0.26274
4 4S 0.03168 -0.13315 0.22621 0.31175
5 5PX 0.00000 0.00000 0.00000 0.00000 0.99832
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00232 0.01121 -0.01728 -0.07555 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.00105
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00823 -0.03813 0.05731 0.17658 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.01873
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00962 -0.04023 0.07441 0.10068 0.00000
14 8D 0 0.00031 -0.00022 0.00495 -0.02076 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01031
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 O 1S -0.00088 0.00516 0.00110 0.00605 0.00000
20 2S 0.00150 -0.00893 -0.00429 -0.01045 0.00000
21 3S -0.00199 0.00268 -0.04270 -0.01361 0.00000
22 4PX 0.00000 0.00000 0.00000 0.00000 -0.05345
23 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
24 4PZ 0.01234 -0.04253 0.10892 -0.08869 0.00000
25 5PX 0.00000 0.00000 0.00000 0.00000 -0.04108
26 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
27 5PZ 0.00688 -0.02330 0.05601 -0.07141 0.00000
28 6D 0 0.00062 -0.00238 0.00653 -0.00379 0.00000
29 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00224
30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.99832
7 5PZ 0.00000 1.02542
8 6PX 0.00000 0.00000 0.04541
9 6PY -0.00105 0.00000 0.00000 0.04541
10 6PZ 0.00000 -0.05622 0.00000 0.00000 0.15680
11 7PX 0.00000 0.00000 0.03297 0.00000 0.00000
12 7PY -0.01873 0.00000 0.00000 0.03297 0.00000
13 7PZ 0.00000 -0.02756 0.00000 0.00000 0.05813
14 8D 0 0.00000 0.01444 0.00000 0.00000 -0.02886
15 8D+1 0.00000 0.00000 -0.02139 0.00000 0.00000
16 8D-1 0.01031 0.00000 0.00000 -0.02139 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 O 1S 0.00000 -0.01309 0.00000 0.00000 0.01951
20 2S 0.00000 0.02732 0.00000 0.00000 -0.04114
21 3S 0.00000 0.02050 0.00000 0.00000 -0.02084
22 4PX 0.00000 0.00000 0.11497 0.00000 0.00000
23 4PY -0.05345 0.00000 0.00000 0.11497 0.00000
24 4PZ 0.00000 0.08079 0.00000 0.00000 -0.17089
25 5PX 0.00000 0.00000 0.08722 0.00000 0.00000
26 5PY -0.04108 0.00000 0.00000 0.08722 0.00000
27 5PZ 0.00000 0.05598 0.00000 0.00000 -0.11374
28 6D 0 0.00000 0.00312 0.00000 0.00000 -0.00947
29 6D+1 0.00000 0.00000 0.00556 0.00000 0.00000
30 6D-1 -0.00224 0.00000 0.00000 0.00556 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.02426
12 7PY 0.00000 0.02426
13 7PZ 0.00000 0.00000 0.03343
14 8D 0 0.00000 0.00000 -0.00754 0.00683
15 8D+1 -0.01571 0.00000 0.00000 0.00000 0.01018
16 8D-1 0.00000 -0.01571 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 O 1S 0.00000 0.00000 0.00734 -0.00866 0.00000
20 2S 0.00000 0.00000 -0.01750 0.01877 0.00000
21 3S 0.00000 0.00000 -0.02079 0.01381 0.00000
22 4PX 0.08439 0.00000 0.00000 0.00000 -0.05466
23 4PY 0.00000 0.08439 0.00000 0.00000 0.00000
24 4PZ 0.00000 0.00000 -0.02388 0.03844 0.00000
25 5PX 0.06403 0.00000 0.00000 0.00000 -0.04147
26 5PY 0.00000 0.06403 0.00000 0.00000 0.00000
27 5PZ 0.00000 0.00000 -0.01931 0.02405 0.00000
28 6D 0 0.00000 0.00000 -0.00133 0.00244 0.00000
29 6D+1 0.00408 0.00000 0.00000 0.00000 -0.00264
30 6D-1 0.00000 0.00408 0.00000 0.00000 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.01018
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 2 O 1S 0.00000 0.00000 0.00000 1.04512
20 2S 0.00000 0.00000 0.00000 -0.09177 0.22619
21 3S 0.00000 0.00000 0.00000 -0.12469 0.25367
22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 4PY -0.05466 0.00000 0.00000 0.00000 0.00000
24 4PZ 0.00000 0.00000 0.00000 0.01309 -0.03107
25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
26 5PY -0.04147 0.00000 0.00000 0.00000 0.00000
27 5PZ 0.00000 0.00000 0.00000 0.01172 -0.03155
28 6D 0 0.00000 0.00000 0.00000 -0.00212 0.00417
29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 6D-1 -0.00264 0.00000 0.00000 0.00000 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3S 0.29861
22 4PX 0.00000 0.29362
23 4PY 0.00000 0.00000 0.29362
24 4PZ -0.09940 0.00000 0.00000 0.34132
25 5PX 0.00000 0.22279 0.00000 0.00000 0.16904
26 5PY 0.00000 0.00000 0.22279 0.00000 0.00000
27 5PZ -0.07552 0.00000 0.00000 0.21954 0.00000
28 6D 0 0.00125 0.00000 0.00000 0.01693 0.00000
29 6D+1 0.00000 0.01419 0.00000 0.00000 0.01077
30 6D-1 0.00000 0.00000 0.01419 0.00000 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 5PY 0.16904
27 5PZ 0.00000 0.14266
28 6D 0 0.00000 0.01053 0.00099
29 6D+1 0.00000 0.00000 0.00000 0.00069
30 6D-1 0.01077 0.00000 0.00000 0.00000 0.00069
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32
31 6D+2 0.00000
32 6D-2 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 Si 1S 2.15228
2 2S -0.15332 2.27478
3 3S -0.00150 -0.03845 0.52548
4 4S 0.00227 -0.07067 0.38607 0.62351
5 5PX 0.00000 0.00000 0.00000 0.00000 1.99663
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 -0.00062
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 -0.00302
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 O 1S 0.00000 0.00000 0.00006 0.00045 0.00000
20 2S 0.00000 -0.00009 -0.00142 -0.00449 0.00000
21 3S -0.00003 0.00036 -0.02962 -0.01189 0.00000
22 4PX 0.00000 0.00000 0.00000 0.00000 -0.00026
23 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
24 4PZ 0.00001 -0.00095 0.03029 -0.01386 0.00000
25 5PX 0.00000 0.00000 0.00000 0.00000 -0.00310
26 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
27 5PZ 0.00035 -0.00901 0.05397 -0.04943 0.00000
28 6D 0 0.00000 -0.00010 0.00113 -0.00016 0.00000
29 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00003
30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 1.99663
7 5PZ 0.00000 2.05084
8 6PX 0.00000 0.00000 0.09083
9 6PY -0.00062 0.00000 0.00000 0.09083
10 6PZ 0.00000 -0.03300 0.00000 0.00000 0.31359
11 7PX 0.00000 0.00000 0.04188 0.00000 0.00000
12 7PY -0.00302 0.00000 0.00000 0.04188 0.00000
13 7PZ 0.00000 -0.00444 0.00000 0.00000 0.07384
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 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00199
20 2S 0.00000 -0.00060 0.00000 0.00000 0.02364
21 3S 0.00000 -0.00225 0.00000 0.00000 0.01896
22 4PX 0.00000 0.00000 0.01730 0.00000 0.00000
23 4PY -0.00026 0.00000 0.00000 0.01730 0.00000
24 4PZ 0.00000 -0.00347 0.00000 0.00000 0.07393
25 5PX 0.00000 0.00000 0.05335 0.00000 0.00000
26 5PY -0.00310 0.00000 0.00000 0.05335 0.00000
27 5PZ 0.00000 -0.01218 0.00000 0.00000 0.09419
28 6D 0 0.00000 -0.00024 0.00000 0.00000 0.00217
29 6D+1 0.00000 0.00000 0.00112 0.00000 0.00000
30 6D-1 -0.00003 0.00000 0.00000 0.00112 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.04853
12 7PY 0.00000 0.04853
13 7PZ 0.00000 0.00000 0.06686
14 8D 0 0.00000 0.00000 0.00000 0.01366
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.02035
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 O 1S 0.00000 0.00000 -0.00091 -0.00165 0.00000
20 2S 0.00000 0.00000 0.01168 0.01569 0.00000
21 3S 0.00000 0.00000 0.02389 0.01209 0.00000
22 4PX 0.01483 0.00000 0.00000 0.00000 0.02155
23 4PY 0.00000 0.01483 0.00000 0.00000 0.00000
24 4PZ 0.00000 0.00000 0.00138 0.01423 0.00000
25 5PX 0.05042 0.00000 0.00000 0.00000 0.04042
26 5PY 0.00000 0.05042 0.00000 0.00000 0.00000
27 5PZ 0.00000 0.00000 0.00132 0.00337 0.00000
28 6D 0 0.00000 0.00000 -0.00004 0.00019 0.00000
29 6D+1 0.00033 0.00000 0.00000 0.00000 0.00095
30 6D-1 0.00000 0.00033 0.00000 0.00000 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.02035
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 2 O 1S 0.00000 0.00000 0.00000 2.09023
20 2S 0.00000 0.00000 0.00000 -0.04133 0.45239
21 3S 0.00000 0.00000 0.00000 -0.04584 0.40192
22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 4PY 0.02155 0.00000 0.00000 0.00000 0.00000
24 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
26 5PY 0.04042 0.00000 0.00000 0.00000 0.00000
27 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 6D-1 0.00095 0.00000 0.00000 0.00000 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3S 0.59722
22 4PX 0.00000 0.58725
23 4PY 0.00000 0.00000 0.58725
24 4PZ 0.00000 0.00000 0.00000 0.68264
25 5PX 0.00000 0.22335 0.00000 0.00000 0.33808
26 5PY 0.00000 0.00000 0.22335 0.00000 0.00000
27 5PZ 0.00000 0.00000 0.00000 0.22010 0.00000
28 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 5PY 0.33808
27 5PZ 0.00000 0.28532
28 6D 0 0.00000 0.00000 0.00199
29 6D+1 0.00000 0.00000 0.00000 0.00137
30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00137
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32
31 6D+2 0.00000
32 6D-2 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 Si 1S 2.00005 1.00003 1.00003 0.00000
2 2S 2.00253 1.00127 1.00127 0.00000
3 3S 0.92600 0.46300 0.46300 0.00000
4 4S 0.86178 0.43089 0.43089 0.00000
5 5PX 1.98961 0.99480 0.99480 0.00000
6 5PY 1.98961 0.99480 0.99480 0.00000
7 5PZ 1.99467 0.99734 0.99734 0.00000
8 6PX 0.20386 0.10193 0.10193 0.00000
9 6PY 0.20386 0.10193 0.10193 0.00000
10 6PZ 0.56533 0.28266 0.28266 0.00000
11 7PX 0.15297 0.07649 0.07649 0.00000
12 7PY 0.15297 0.07649 0.07649 0.00000
13 7PZ 0.17358 0.08679 0.08679 0.00000
14 8D 0 0.05759 0.02879 0.02879 0.00000
15 8D+1 0.08327 0.04164 0.04164 0.00000
16 8D-1 0.08327 0.04164 0.04164 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 2 O 1S 1.99902 0.99951 0.99951 0.00000
20 2S 0.85738 0.42869 0.42869 0.00000
21 3S 0.96482 0.48241 0.48241 0.00000
22 4PX 0.86402 0.43201 0.43201 0.00000
23 4PY 0.86402 0.43201 0.43201 0.00000
24 4PZ 1.00431 0.50216 0.50216 0.00000
25 5PX 0.70252 0.35126 0.35126 0.00000
26 5PY 0.70252 0.35126 0.35126 0.00000
27 5PZ 0.58800 0.29400 0.29400 0.00000
28 6D 0 0.00492 0.00246 0.00246 0.00000
29 6D+1 0.00374 0.00187 0.00187 0.00000
30 6D-1 0.00374 0.00187 0.00187 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 Si 12.808228 0.632729
2 O 0.632729 7.926314
Atomic-Atomic Spin Densities.
1 2
1 Si 0.000000 0.000000
2 O 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 Si 0.559043 0.000000
2 O -0.559043 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 0.559043 0.000000
2 O -0.559043 0.000000
Electronic spatial extent (au): <R**2>= 80.9473
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 3.4394 Tot= 3.4394
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -15.9985 YY= -15.9985 ZZ= -20.9164
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.6393 YY= 1.6393 ZZ= -3.2786
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -3.6631 XYY= 0.0000
XXY= 0.0000 XXZ= -0.5951 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.5951 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -19.5916 YYYY= -19.5916 ZZZZ= -86.6522 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -6.5305 XXZZ= -16.8196 YYZZ= -16.8196
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 3.917691498509D+01 E-N=-9.464685404513D+02 KE= 3.637574677153D+02
Symmetry A1 KE= 3.073913789797D+02
Symmetry A2 KE=-3.875288598054D-51
Symmetry B1 KE= 2.818304436778D+01
Symmetry B2 KE= 2.818304436778D+01
Orbital energies and kinetic energies (alpha):
1 2
1 O -68.826976 92.241740
2 O -20.534364 29.206048
3 O -6.176059 13.253368
4 O -4.277700 12.192867
5 O -4.276899 12.192091
6 O -4.276899 12.192091
7 O -1.264826 2.892729
8 O -0.608391 2.280639
9 O -0.468670 1.899431
10 O -0.468670 1.899431
11 O -0.431795 1.628299
12 V 0.055213 0.964166
13 V 0.055213 0.964166
14 V 0.181240 0.751058
15 V 0.383420 1.552749
16 V 0.465316 1.955827
17 V 0.465316 1.955827
18 V 0.528279 0.962948
19 V 0.528279 0.962948
20 V 0.553636 1.538931
21 V 0.656582 1.379908
22 V 0.656582 1.379908
23 V 0.961941 2.968489
24 V 1.349027 3.713697
25 V 1.349027 3.713697
26 V 1.384560 4.130403
27 V 2.035858 4.179317
28 V 3.000591 4.163954
29 V 3.000591 4.163954
30 V 3.127662 4.380639
31 V 3.127662 4.380639
32 V 3.509737 5.069818
Total kinetic energy from orbitals= 3.637574677153D+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 O(17) 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
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 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 O(17) 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 00:12:55 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\O1Si1\LOOS\26-Mar-2019\0
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Si\O,1,1.51282579\\Ve
rsion=ES64L-G09RevD.01\State=1-SG\HF=-363.78987\MP2=-364.0631776\MP3=-
364.0560813\PUHF=-363.78987\PMP2-0=-364.0631776\MP4SDQ=-364.0731224\CC
SD=-364.0688358\CCSD(T)=-364.0804825\RMSD=1.961e-09\PG=C*V [C*(O1Si1)]
\\@
EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS.
Job cpu time: 0 days 0 hours 0 minutes 10.1 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 26 00:12:55 2019.
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