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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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. = 0.0000 = 0.0000 = 0.0000 = 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 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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): = 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.