Entering Gaussian System, Link 0=g09 Input=Si.inp Output=Si.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42960/Gau-10166.inp" -scrdir="/mnt/beegfs/tmpdir/42960/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 10167. 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 3-Apr-2019 ****************************************** ----------------------------------------- #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Wed Apr 3 23:30:10 2019, MaxMem= 0 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 Si NAtoms= 1 NQM= 1 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 IAtWgt= 28 AtmWgt= 27.9769284 NucSpn= 0 AtZEff= 0.0000000 NQMom= 0.0000000 NMagM= 0.0000000 AtZNuc= 14.0000000 Leave Link 101 at Wed Apr 3 23:30:10 2019, MaxMem= 33554432 cpu: 0.2 (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 --------------------------------------------------------------------- Stoichiometry Si(3) Framework group OH[O(Si)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 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 0.000000 --------------------------------------------------------------------- Leave Link 202 at Wed Apr 3 23:30:10 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 10 primitive shells out of 53 were deleted. AO basis set (Overlap normalization): Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.7886000000D+05 0.2702091351D-03 0.1182000000D+05 0.2095396936D-02 0.2692000000D+04 0.1084122576D-01 0.7634000000D+03 0.4363783127D-01 0.2496000000D+03 0.1375247993D+00 0.9028000000D+02 0.3163244534D+00 0.3529000000D+02 0.4179629285D+00 0.1451000000D+02 0.2098882371D+00 0.4053000000D+01 0.1615411384D-01 Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.2692000000D+04 -0.6381459875D-04 0.7634000000D+03 -0.2017358541D-03 0.2496000000D+03 -0.3736158831D-02 0.9028000000D+02 -0.1629459583D-01 0.3529000000D+02 -0.8316291647D-01 0.1451000000D+02 -0.4542923975D-01 0.4053000000D+01 0.5166796286D+00 0.1482000000D+01 0.5842349871D+00 Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.2692000000D+04 -0.2564766326D-05 0.7634000000D+03 0.9059832756D-05 0.9028000000D+02 0.5287894452D-03 0.3529000000D+02 0.1972166806D-02 0.1451000000D+02 0.4312525404D-02 0.4053000000D+01 -0.6824649980D-01 0.1482000000D+01 -0.3481863201D+00 0.2517000000D+00 0.1169658641D+01 Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.9243000000D-01 0.1000000000D+01 Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.3320000000D-01 0.1000000000D+01 Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 0.3159000000D+03 0.3948866915D-02 0.7442000000D+02 0.3004244620D-01 0.2348000000D+02 0.1279721966D+00 0.8488000000D+01 0.3227405721D+00 0.3217000000D+01 0.4587505918D+00 0.1229000000D+01 0.2686619932D+00 Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 0.7442000000D+02 0.4294247736D-03 0.2348000000D+02 -0.1915009785D-02 0.8488000000D+01 0.1313176898D-02 0.3217000000D+01 -0.3749655624D-01 0.1229000000D+01 0.7285614267D-01 0.2964000000D+00 0.9672092266D+00 Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 0.8768000000D-01 0.1000000000D+01 Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 0.2500000000D-01 0.1000000000D+01 Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 0.2750000000D+00 0.1000000000D+01 Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 0.8230000000D-01 0.1000000000D+01 There are 11 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 4 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 9 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 4 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 27 basis functions, 81 primitive gaussians, 29 cartesian basis functions 8 alpha electrons 6 beta electrons nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 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 Wed Apr 3 23:30:11 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= 27 RedAO= T EigKep= 1.28D-01 NBF= 9 2 2 2 0 4 4 4 NBsUse= 27 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 0 4 4 4 Leave Link 302 at Wed Apr 3 23:30:11 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 3 23:30:11 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -288.439648912094 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) Virtual (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) Leave Link 401 at Wed Apr 3 23:30:11 2019, MaxMem= 33554432 cpu: 0.2 (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=938796. IVT= 22006 IEndB= 22006 NGot= 33554432 MDV= 33508436 LenX= 33508436 LenY= 33507154 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= 378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. E= -288.839805374452 DIIS: error= 3.15D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -288.839805374452 IErMin= 1 ErrMin= 3.15D-02 ErrMax= 3.15D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-02 BMatP= 1.68D-02 IDIUse=3 WtCom= 6.85D-01 WtEn= 3.15D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.078 Goal= None Shift= 0.000 GapD= 0.078 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=4.98D-03 MaxDP=4.66D-02 OVMax= 8.17D-03 Cycle 2 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.841261228095 Delta-E= -0.001455853643 Rises=F Damp=T DIIS: error= 2.35D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -288.841261228095 IErMin= 2 ErrMin= 2.35D-02 ErrMax= 2.35D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-03 BMatP= 1.68D-02 IDIUse=3 WtCom= 7.65D-01 WtEn= 2.35D-01 Coeff-Com: -0.181D+01 0.281D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.139D+01 0.239D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=9.22D-03 MaxDP=1.05D-01 DE=-1.46D-03 OVMax= 2.26D-03 Cycle 3 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.830440957508 Delta-E= 0.010820270587 Rises=F Damp=F DIIS: error= 1.83D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -288.841261228095 IErMin= 3 ErrMin= 1.83D-02 ErrMax= 1.83D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-03 BMatP= 9.14D-03 IDIUse=3 WtCom= 8.17D-01 WtEn= 1.83D-01 Coeff-Com: -0.140D+01 0.185D+01 0.544D+00 Coeff-En: 0.000D+00 0.851D+00 0.149D+00 Coeff: -0.114D+01 0.167D+01 0.471D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=5.58D-03 MaxDP=6.28D-02 DE= 1.08D-02 OVMax= 2.47D-03 Cycle 4 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.843558570148 Delta-E= -0.013117612639 Rises=F Damp=F DIIS: error= 8.32D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -288.843558570148 IErMin= 4 ErrMin= 8.32D-03 ErrMax= 8.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.56D-04 BMatP= 4.42D-03 IDIUse=3 WtCom= 9.17D-01 WtEn= 8.32D-02 Coeff-Com: -0.995D+00 0.133D+01 0.170D+00 0.498D+00 Coeff-En: 0.000D+00 0.174D+00 0.000D+00 0.826D+00 Coeff: -0.912D+00 0.123D+01 0.156D+00 0.526D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.46D-03 MaxDP=1.61D-02 DE=-1.31D-02 OVMax= 1.02D-03 Cycle 5 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.845300069387 Delta-E= -0.001741499239 Rises=F Damp=F DIIS: error= 5.91D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -288.845300069387 IErMin= 5 ErrMin= 5.91D-03 ErrMax= 5.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-04 BMatP= 8.56D-04 IDIUse=3 WtCom= 9.41D-01 WtEn= 5.91D-02 Coeff-Com: -0.616D+00 0.816D+00 0.229D+00-0.125D+01 0.182D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.579D+00 0.768D+00 0.215D+00-0.118D+01 0.178D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.26D-03 MaxDP=1.32D-02 DE=-1.74D-03 OVMax= 1.35D-03 Cycle 6 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.846336284622 Delta-E= -0.001036215236 Rises=F Damp=F DIIS: error= 3.74D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -288.846336284622 IErMin= 6 ErrMin= 3.74D-03 ErrMax= 3.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-04 BMatP= 4.24D-04 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.74D-02 Coeff-Com: -0.188D+00 0.251D+00 0.812D-01-0.581D+00-0.296D+00 0.173D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.181D+00 0.241D+00 0.782D-01-0.559D+00-0.285D+00 0.171D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.60D-03 MaxDP=1.74D-02 DE=-1.04D-03 OVMax= 1.58D-03 Cycle 7 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.846981938697 Delta-E= -0.000645654074 Rises=F Damp=F DIIS: error= 1.09D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -288.846981938697 IErMin= 7 ErrMin= 1.09D-03 ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-05 BMatP= 1.70D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 Coeff-Com: -0.760D-01 0.102D+00 0.237D-01-0.111D+00-0.248D+00 0.410D+00 Coeff-Com: 0.899D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.752D-01 0.101D+00 0.234D-01-0.110D+00-0.245D+00 0.406D+00 Coeff: 0.900D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.75D-04 MaxDP=4.18D-03 DE=-6.46D-04 OVMax= 3.30D-04 Cycle 8 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.847030488363 Delta-E= -0.000048549666 Rises=F Damp=F DIIS: error= 4.69D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -288.847030488363 IErMin= 8 ErrMin= 4.69D-04 ErrMax= 4.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-06 BMatP= 1.43D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.69D-03 Coeff-Com: -0.753D-02 0.999D-02-0.292D-02-0.396D-01 0.824D-01 0.815D-01 Coeff-Com: -0.122D+01 0.210D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.750D-02 0.994D-02-0.290D-02-0.394D-01 0.820D-01 0.811D-01 Coeff: -0.122D+01 0.209D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.58D-04 MaxDP=2.90D-03 DE=-4.85D-05 OVMax= 1.38D-04 Cycle 9 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.847041315834 Delta-E= -0.000010827471 Rises=F Damp=F DIIS: error= 4.14D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -288.847041315834 IErMin= 9 ErrMin= 4.14D-05 ErrMax= 4.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-08 BMatP= 2.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-02 0.193D-02 0.221D-02-0.294D-03-0.430D-01 0.549D-01 Coeff-Com: 0.240D+00-0.638D+00 0.138D+01 Coeff: -0.142D-02 0.193D-02 0.221D-02-0.294D-03-0.430D-01 0.549D-01 Coeff: 0.240D+00-0.638D+00 0.138D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.79D-05 MaxDP=2.02D-04 DE=-1.08D-05 OVMax= 2.81D-06 Cycle 10 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.847041392925 Delta-E= -0.000000077091 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -288.847041392925 IErMin=10 ErrMin= 1.03D-05 ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-09 BMatP= 2.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-03-0.203D-03-0.122D-03 0.757D-03 0.234D-02-0.106D-01 Coeff-Com: 0.156D-01-0.144D-01-0.242D-02 0.101D+01 Coeff: 0.150D-03-0.203D-03-0.122D-03 0.757D-03 0.234D-02-0.106D-01 Coeff: 0.156D-01-0.144D-01-0.242D-02 0.101D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.19D-06 MaxDP=8.11D-05 DE=-7.71D-08 OVMax= 5.64D-06 Cycle 11 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.847041398381 Delta-E= -0.000000005456 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -288.847041398381 IErMin=11 ErrMin= 1.17D-06 ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 1.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.527D-05-0.769D-05-0.544D-04-0.922D-04 0.947D-03-0.421D-03 Coeff-Com: -0.789D-02 0.181D-01-0.440D-01 0.779D-01 0.956D+00 Coeff: 0.527D-05-0.769D-05-0.544D-04-0.922D-04 0.947D-03-0.421D-03 Coeff: -0.789D-02 0.181D-01-0.440D-01 0.779D-01 0.956D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.05D-07 MaxDP=7.91D-06 DE=-5.46D-09 OVMax= 7.62D-07 Cycle 12 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.847041398454 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 6.55D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -288.847041398454 IErMin=12 ErrMin= 6.55D-08 ErrMax= 6.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-14 BMatP= 1.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-05-0.281D-05 0.952D-07 0.597D-08 0.163D-06 0.253D-04 Coeff-Com: -0.286D-03 0.489D-03-0.644D-03-0.866D-02-0.138D+00 0.115D+01 Coeff: 0.209D-05-0.281D-05 0.952D-07 0.597D-08 0.163D-06 0.253D-04 Coeff: -0.286D-03 0.489D-03-0.644D-03-0.866D-02-0.138D+00 0.115D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.71D-08 MaxDP=4.19D-07 DE=-7.32D-11 OVMax= 4.26D-08 Cycle 13 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.847041398454 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.26D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -288.847041398454 IErMin=13 ErrMin= 1.26D-08 ErrMax= 1.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-15 BMatP= 5.94D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-06-0.361D-06 0.349D-07 0.113D-05-0.374D-06-0.866D-05 Coeff-Com: 0.464D-04-0.647D-04 0.223D-03 0.826D-03 0.511D-02-0.534D-01 Coeff-Com: 0.105D+01 Coeff: 0.271D-06-0.361D-06 0.349D-07 0.113D-05-0.374D-06-0.866D-05 Coeff: 0.464D-04-0.647D-04 0.223D-03 0.826D-03 0.511D-02-0.534D-01 Coeff: 0.105D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=6.42D-09 MaxDP=7.28D-08 DE= 0.00D+00 OVMax= 2.23D-09 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(ROHF) = -288.847041398 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0001 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 KE= 2.888257161968D+02 PE=-6.893492535439D+02 EE= 1.116764959487D+02 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 Leave Link 502 at Wed Apr 3 23:30:12 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 2.27D-04 Largest core mixing into a valence orbital is 1.36D-04 Largest valence mixing into a core orbital is 2.66D-04 Largest core mixing into a valence orbital is 1.75D-04 Range of M.O.s used for correlation: 6 27 NBasis= 27 NAE= 8 NBE= 6 NFC= 5 NFV= 0 NROrb= 22 NOA= 3 NOB= 1 NVA= 19 NVB= 21 Singles contribution to E2= -0.2306975740D-02 Leave Link 801 at Wed Apr 3 23:30:12 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= 3 LenV= 33366472 LASXX= 1792 LTotXX= 1792 LenRXX= 1792 LTotAB= 2203 MaxLAS= 28710 LenRXY= 28710 NonZer= 31482 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 751398 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 3. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 2 MOrb= 1 LenV= 33366472 LASXX= 657 LTotXX= 657 LenRXX= 9570 LTotAB= 632 MaxLAS= 9570 LenRXY= 632 NonZer= 10494 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 731098 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 1. (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 = 0.6011838626D-02 E2= -0.8490475965D-02 alpha-beta T2 = 0.2785283858D-01 E2= -0.3938492787D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1017972966D+01 E2 = -0.5018237957D-01 EUMP2 = -0.28889722377803D+03 (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 E(PUHF)= -0.28884704140D+03 E(PMP2)= -0.28889722378D+03 Leave Link 804 at Wed Apr 3 23:30:13 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 5 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=896928. 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= 378 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= 10 NAB= 3 NAA= 3 NBB= 0. DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 3 NAA= 3 NBB= 0. MP4(R+Q)= 0.16682538D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.3798042D-02 conv= 1.00D-05. RLE energy= -0.0487420442 E3= -0.15219310D-01 EROMP3= -0.28891244309D+03 E4(SDQ)= -0.38104226D-02 ROMP4(SDQ)= -0.28891625351D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.48697047E-01 E(Corr)= -288.89573845 NORM(A)= 0.10168577D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 3 NAA= 3 NBB= 0. Norm of the A-vectors is 1.3041644D-01 conv= 1.00D-05. RLE energy= -0.0507047290 DE(Corr)= -0.63507574E-01 E(CORR)= -288.91054897 Delta=-1.48D-02 NORM(A)= 0.10182839D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 3 NAA= 3 NBB= 0. Norm of the A-vectors is 1.1846727D-01 conv= 1.00D-05. RLE energy= -0.0714323137 DE(Corr)= -0.64068817E-01 E(CORR)= -288.91111021 Delta=-5.61D-04 NORM(A)= 0.10386195D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 3 NAA= 3 NBB= 0. Norm of the A-vectors is 1.2628626D-02 conv= 1.00D-05. RLE energy= -0.0730889008 DE(Corr)= -0.70213603E-01 E(CORR)= -288.91725500 Delta=-6.14D-03 NORM(A)= 0.10408393D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 3 NAA= 3 NBB= 0. Norm of the A-vectors is 2.0800393D-02 conv= 1.00D-05. RLE energy= -0.0715358571 DE(Corr)= -0.70727297E-01 E(CORR)= -288.91776870 Delta=-5.14D-04 NORM(A)= 0.10389976D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 3 NAA= 3 NBB= 0. Norm of the A-vectors is 1.0807736D-02 conv= 1.00D-05. RLE energy= -0.0698102382 DE(Corr)= -0.70309660E-01 E(CORR)= -288.91735106 Delta= 4.18D-04 NORM(A)= 0.10369321D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 3 NAA= 3 NBB= 0. Norm of the A-vectors is 1.6933439D-04 conv= 1.00D-05. RLE energy= -0.0698379295 DE(Corr)= -0.69819368E-01 E(CORR)= -288.91686077 Delta= 4.90D-04 NORM(A)= 0.10369751D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 3 NAA= 3 NBB= 0. Norm of the A-vectors is 8.8767756D-05 conv= 1.00D-05. RLE energy= -0.0698259979 DE(Corr)= -0.69829721E-01 E(CORR)= -288.91687112 Delta=-1.04D-05 NORM(A)= 0.10369585D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 3 NAA= 3 NBB= 0. Norm of the A-vectors is 7.8293359D-06 conv= 1.00D-05. RLE energy= -0.0698253117 DE(Corr)= -0.69825585E-01 E(CORR)= -288.91686698 Delta= 4.14D-06 NORM(A)= 0.10369576D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 3 NAA= 3 NBB= 0. Norm of the A-vectors is 1.8416366D-06 conv= 1.00D-05. RLE energy= -0.0698254141 DE(Corr)= -0.69825375E-01 E(CORR)= -288.91686677 Delta= 2.10D-07 NORM(A)= 0.10369577D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 3 NAA= 3 NBB= 0. Norm of the A-vectors is 4.2175207D-07 conv= 1.00D-05. RLE energy= -0.0698254024 DE(Corr)= -0.69825408E-01 E(CORR)= -288.91686681 Delta=-3.31D-08 NORM(A)= 0.10369577D+01 CI/CC converged in 11 iterations to DelEn=-3.31D-08 Conv= 1.00D-07 ErrA1= 4.22D-07 Conv= 1.00D-05 Largest amplitude= 7.91D-02 Time for triples= 1.98 seconds. T4(CCSD)= -0.13667028D-02 T5(CCSD)= -0.12973447D-04 CCSD(T)= -0.28891824648D+03 Discarding MO integrals. Leave Link 913 at Wed Apr 3 23:30:21 2019, MaxMem= 33554432 cpu: 4.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (?A) (?B) (?B) Virtual (?B) (?A) (?B) (?B) (?B) (?A) (?C) (?C) (?A) (?C) (?B) (?B) (?B) (?A) (?A) (?C) (?C) (?C) (?A) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -68.81949 -6.16366 -4.27015 -4.27015 -4.26191 Alpha occ. eigenvalues -- -0.61930 -0.29718 -0.29718 Alpha virt. eigenvalues -- -0.01718 0.07118 0.07714 0.07714 0.08808 Alpha virt. eigenvalues -- 0.19972 0.19972 0.20699 0.20699 0.20962 Alpha virt. eigenvalues -- 0.52569 0.52569 0.54628 0.54671 0.67210 Alpha virt. eigenvalues -- 0.67210 0.67776 0.67776 0.67990 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -68.81949 -6.16366 -4.27015 -4.27015 -4.26191 1 1 Si 1S 1.00085 -0.26483 0.00000 0.00000 0.00000 2 2S -0.00316 1.03306 0.00000 0.00000 0.00000 3 3S 0.00065 0.03139 0.00000 0.00000 0.00000 4 4S -0.00052 -0.01689 0.00000 0.00000 0.00000 5 5S 0.00018 0.00510 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.99462 7 6PY 0.00000 0.00000 0.00000 0.99462 0.00000 8 6PZ 0.00000 0.00000 0.99382 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.01870 10 7PY 0.00000 0.00000 0.00000 0.01870 0.00000 11 7PZ 0.00000 0.00000 0.02171 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 -0.00316 13 8PY 0.00000 0.00000 0.00000 -0.00316 0.00000 14 8PZ 0.00000 0.00000 -0.00474 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00099 16 9PY 0.00000 0.00000 0.00000 0.00099 0.00000 17 9PZ 0.00000 0.00000 0.00147 0.00000 0.00000 18 10D 0 0.00001 0.00021 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 -0.00019 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O V V Eigenvalues -- -0.61930 -0.29718 -0.29718 -0.01718 0.07118 1 1 Si 1S 0.06801 0.00000 0.00000 0.00000 -0.01695 2 2S -0.27457 0.00000 0.00000 0.00000 0.13892 3 3S 0.53963 0.00000 0.00000 0.00000 0.00573 4 4S 0.52116 0.00000 0.00000 0.00000 -1.36520 5 5S 0.01243 0.00000 0.00000 0.00000 1.78882 6 6PX 0.00000 0.00000 -0.21642 0.00000 0.00000 7 6PY 0.00000 -0.21642 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 -0.15472 0.00000 9 7PX 0.00000 0.00000 0.53100 0.00000 0.00000 10 7PY 0.00000 0.53100 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.33510 0.00000 12 8PX 0.00000 0.00000 0.57638 0.00000 0.00000 13 8PY 0.00000 0.57638 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.45901 0.00000 15 9PX 0.00000 0.00000 0.03877 0.00000 0.00000 16 9PY 0.00000 0.03877 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.43595 0.00000 18 10D 0 -0.00048 0.00000 0.00000 0.00000 -0.01068 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 -0.00768 0.00000 0.00000 0.00000 0.03050 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.07714 0.07714 0.08808 0.19972 0.19972 1 1 Si 1S 0.00000 0.00000 0.00000 0.00005 0.00000 2 2S 0.00000 0.00000 0.00000 -0.00786 0.00000 3 3S 0.00000 0.00000 0.00000 -0.01688 0.00000 4 4S 0.00000 0.00000 0.00000 0.06813 0.00000 5 5S 0.00000 0.00000 0.00000 -0.05576 0.00000 6 6PX 0.05737 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.05737 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.11606 0.00000 0.00000 9 7PX -0.09874 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 -0.09874 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 -0.20901 0.00000 0.00000 12 8PX -0.59350 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 -0.59350 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 -0.84402 0.00000 0.00000 15 9PX 1.24343 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 1.24343 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 1.17535 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.03313 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.03844 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.98109 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.97842 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.20699 0.20699 0.20962 0.52569 0.52569 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.28777 7 6PY 0.00000 0.00000 0.00000 0.28777 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 -1.33836 10 7PY 0.00000 0.00000 0.00000 -1.33836 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 1.53449 13 8PY 0.00000 0.00000 0.00000 1.53449 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 -0.55740 16 9PY 0.00000 0.00000 0.00000 -0.55740 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.03844 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.05451 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.05451 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.97842 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.96909 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.96909 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 0.54628 0.54671 0.67210 0.67210 0.67776 1 1 Si 1S 0.00000 -0.09849 -0.00205 0.00000 0.00000 2 2S 0.00000 -0.26140 -0.00405 0.00000 0.00000 3 3S 0.00000 -2.33655 -0.04589 0.00000 0.00000 4 4S 0.00000 3.40691 0.05409 0.00000 0.00000 5 5S 0.00000 -1.35635 -0.00952 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.31164 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ -1.38810 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 1.45466 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ -0.53554 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00000 -0.02384 1.19473 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 1.19486 20 10D-1 0.00000 0.00000 0.00000 1.19486 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 10D+2 0.00000 22 10D-2 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00006 24 11D+1 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 26 11D+2 0.00000 27 11D-2 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 Si 1S 2.15294 2 2S -0.15402 2.28521 3 3S -0.00168 -0.04287 0.58437 4 4S 0.00282 -0.08521 0.47908 0.54378 5 5S -0.00001 0.00048 0.00743 0.01058 0.00036 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 6PX 2.02536 7 6PY 0.00000 2.02536 8 6PZ 0.00000 0.00000 1.97534 9 7PX -0.02281 0.00000 0.00000 0.28266 10 7PY 0.00000 -0.02281 0.00000 0.00000 0.28266 11 7PZ 0.00000 0.00000 0.01266 0.00000 0.00000 12 8PX -0.01056 0.00000 0.00000 0.19430 0.00000 13 8PY 0.00000 -0.01056 0.00000 0.00000 0.19430 14 8PZ 0.00000 0.00000 -0.00076 0.00000 0.00000 15 9PX -0.00012 0.00000 0.00000 0.00424 0.00000 16 9PY 0.00000 -0.00012 0.00000 0.00000 0.00424 17 9PZ 0.00000 0.00000 0.00005 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PZ 0.00094 12 8PX 0.00000 0.33224 13 8PY 0.00000 0.00000 0.33224 14 8PZ -0.00013 0.00000 0.00000 0.00004 15 9PX 0.00000 0.01407 0.00000 0.00000 0.00151 16 9PY 0.00000 0.00000 0.01407 0.00000 0.00000 17 9PZ 0.00001 0.00000 0.00000 -0.00001 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 9PY 0.00151 17 9PZ 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 10D+2 0.00000 22 10D-2 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00012 24 11D+1 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 26 11D+2 0.00000 27 11D-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 2.00359 1.00180 1.00180 0.00000 3 3S 1.02633 0.51316 0.51316 0.00000 4 4S 0.95106 0.47553 0.47553 0.00000 5 5S 0.01884 0.00942 0.00942 0.00000 6 6PX 1.99187 0.99739 0.99449 0.00290 7 6PY 1.99187 0.99739 0.99449 0.00290 8 6PZ 1.98730 0.99365 0.99365 0.00000 9 7PX 0.45839 0.45262 0.00578 0.44684 10 7PY 0.45839 0.45262 0.00578 0.44684 11 7PZ 0.01349 0.00674 0.00674 0.00000 12 8PX 0.53004 0.53032 -0.00028 0.53061 13 8PY 0.53004 0.53032 -0.00028 0.53061 14 8PZ -0.00085 -0.00043 -0.00043 0.00000 15 9PX 0.01969 0.01967 0.00002 0.01965 16 9PY 0.01969 0.01967 0.00002 0.01965 17 9PZ 0.00006 0.00003 0.00003 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00012 0.00006 0.00006 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 1 Si 14.000000 Atomic-Atomic Spin Densities. 1 1 Si 2.000000 Mulliken charges and spin densities: 1 2 1 Si 0.000000 2.000000 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Si 0.000000 2.000000 Electronic spatial extent (au): = 32.4237 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.2068 YY= -16.2068 ZZ= -11.1975 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6698 YY= -1.6698 ZZ= 3.3395 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -37.6326 YYYY= -37.6326 ZZZZ= -17.7973 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.5442 XXZZ= -9.2371 YYZZ= -9.2371 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-6.893492531684D+02 KE= 2.888257161968D+02 Symmetry AG KE= 2.137776716731D+02 Symmetry B1G KE=-4.086464881148D-55 Symmetry B2G KE= 2.142475149728D-37 Symmetry B3G KE= 2.142475149728D-37 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 2.436854435438D+01 Symmetry B2U KE= 2.533975008465D+01 Symmetry B3U KE= 2.533975008465D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -68.819493 92.243656 2 (A1G)--O -6.163660 13.259644 3 (T1U)--O -4.270150 12.184272 4 (T1U)--O -4.270150 12.202323 5 (T1U)--O -4.261905 12.202323 6 O -0.619295 1.385536 7 O -0.297176 0.935103 8 O -0.297176 0.935103 9 V -0.017180 0.505387 10 V 0.071179 0.223697 11 V 0.077143 0.146073 12 V 0.077143 0.146073 13 V 0.088082 0.366490 14 V 0.199720 0.294301 15 V 0.199720 0.295450 16 V 0.206987 0.295450 17 V 0.206987 0.299047 18 V 0.209615 0.299047 19 V 0.525692 1.813592 20 V 0.525692 1.813592 21 V 0.546284 2.040943 22 V 0.546706 1.675658 23 V 0.672096 1.112591 24 V 0.672096 1.111208 25 V 0.677761 1.111208 26 V 0.677761 1.107611 27 V 0.679896 1.107611 Total kinetic energy from orbitals= 2.906959225130D+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 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.811270 0.811270 -1.622540 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 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 -1.6225 172.126 61.419 57.415 0.0000 0.0000 1.0000 1 Si(29) Bbb 0.8113 -86.063 -30.709 -28.707 1.0000 0.0000 0.0000 Bcc 0.8113 -86.063 -30.709 -28.707 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Apr 3 23:30:22 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\Si1(3)\LOOS\03-Apr-2 019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,3\Si\\Version= ES64L-G09RevD.01\HF=-288.8470414\MP2=-288.8972238\MP3=-288.9124431\PUH F=-288.8470414\PMP2-0=-288.8972238\MP4SDQ=-288.9162535\CCSD=-288.91686 68\CCSD(T)=-288.9182465\RMSD=6.419e-09\PG=OH [O(Si1)]\\@ A MAN THINKING OR WORKING IS ALWAYS ALONE, LET HIM BE WHERE HE WILL. -- THOREAU Job cpu time: 0 days 0 hours 0 minutes 7.1 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 3 23:30:22 2019.