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/41746/Gau-2477.inp" -scrdir="/mnt/beegfs/tmpdir/41746/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2478. 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 27-Mar-2019 ****************************************** ------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint ------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=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=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Wed Mar 27 13:00:13 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 Mar 27 13:00:13 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 Mar 27 13:00:13 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 12 primitive shells out of 60 were deleted. AO basis set (Overlap normalization): Atom Si1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.2549000000D+06 0.6238088535D-04 0.3819000000D+05 0.4845466693D-03 0.8690000000D+04 0.2539893209D-02 0.2462000000D+04 0.1056456546D-01 0.8048000000D+03 0.3680078696D-01 0.2913000000D+03 0.1072426597D+00 0.1136000000D+03 0.2473382989D+00 0.4675000000D+02 0.3897534068D+00 0.1982000000D+02 0.3006716394D+00 0.7708000000D+01 0.5650090631D-01 0.1402000000D+01 0.6226991515D-02 Atom Si1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.2462000000D+04 -0.1752058729D-04 0.8048000000D+03 -0.2181197954D-03 0.2913000000D+03 -0.1903662287D-02 0.1136000000D+03 -0.1154945923D-01 0.4675000000D+02 -0.4976382836D-01 0.1982000000D+02 -0.9938072155D-01 0.7708000000D+01 0.9431175782D-01 0.3340000000D+01 0.5435385708D+00 0.1402000000D+01 0.4759770115D+00 Atom Si1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.2462000000D+04 -0.1686141182D-05 0.8048000000D+03 0.4746598974D-05 0.1136000000D+03 0.2340735485D-03 0.4675000000D+02 0.9113181297D-03 0.1982000000D+02 0.4034121524D-02 0.7708000000D+01 -0.5457607873D-02 0.3340000000D+01 -0.7221273589D-01 0.1402000000D+01 -0.3182587179D+00 0.2070000000D+00 0.1142213504D+01 Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.4387000000D+00 0.1000000000D+01 Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.7944000000D-01 0.1000000000D+01 Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 0.4815000000D+03 0.2085549471D-02 0.1139000000D+03 0.1667619837D-01 0.3623000000D+02 0.7753893526D-01 0.1334000000D+02 0.2313987378D+00 0.5252000000D+01 0.4239367733D+00 0.2120000000D+01 0.4277947460D+00 Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 0.1139000000D+03 -0.2184944274D-03 0.3623000000D+02 -0.4051387665D-03 0.1334000000D+02 -0.7285939736D-02 0.5252000000D+01 -0.5757615037D-02 0.2120000000D+01 -0.5337060557D-01 0.2528000000D+00 0.1015139649D+01 Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 0.8561000000D+00 0.1000000000D+01 Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 0.7889000000D-01 0.1000000000D+01 Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 0.1590000000D+00 0.1000000000D+01 Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 0.4810000000D+00 0.1000000000D+01 Atom Si1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.000000000000 0.3360000000D+00 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 1 symmetry adapted cartesian basis functions of AU symmetry. There are 7 symmetry adapted cartesian basis functions of B1U symmetry. There are 7 symmetry adapted cartesian basis functions of B2U symmetry. There are 7 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 1 symmetry adapted basis functions of AU symmetry. There are 6 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 34 basis functions, 95 primitive gaussians, 39 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 Mar 27 13:00:14 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= 34 RedAO= T EigKep= 7.88D-02 NBF= 9 2 2 2 1 6 6 6 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 1 6 6 6 Leave Link 302 at Wed Mar 27 13:00:14 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 13:00:14 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+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= -288.450086551194 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) Virtual (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A2U) (?A) (?A) (?A) (?A) (?A) (?A) (A1G) (T1U) (T1U) (T1U) Leave Link 401 at Wed Mar 27 13:00:15 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=2179121. IVT= 24221 IEndB= 24221 NGot= 33554432 MDV= 33477488 LenX= 33477488 LenY= 33475526 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= 595 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= -288.838166310187 DIIS: error= 7.19D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -288.838166310187 IErMin= 1 ErrMin= 7.19D-02 ErrMax= 7.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-02 BMatP= 6.04D-02 IDIUse=3 WtCom= 2.81D-01 WtEn= 7.19D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.082 Goal= None Shift= 0.000 GapD= 0.082 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=4.46D-03 MaxDP=6.21D-02 OVMax= 2.92D-02 Cycle 2 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.841626129588 Delta-E= -0.003459819401 Rises=F Damp=T DIIS: error= 5.31D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -288.841626129588 IErMin= 2 ErrMin= 5.31D-02 ErrMax= 5.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-02 BMatP= 6.04D-02 IDIUse=3 WtCom= 4.69D-01 WtEn= 5.31D-01 Coeff-Com: -0.267D+01 0.367D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.125D+01 0.225D+01 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.82D-03 MaxDP=4.35D-02 DE=-3.46D-03 OVMax= 2.56D-02 Cycle 3 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.851579299189 Delta-E= -0.009953169601 Rises=F Damp=F DIIS: error= 4.93D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -288.851579299189 IErMin= 3 ErrMin= 4.93D-03 ErrMax= 4.93D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-04 BMatP= 3.25D-02 IDIUse=3 WtCom= 9.51D-01 WtEn= 4.93D-02 Coeff-Com: -0.848D+00 0.115D+01 0.693D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.806D+00 0.110D+01 0.708D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=7.87D-04 MaxDP=1.76D-02 DE=-9.95D-03 OVMax= 1.15D-02 Cycle 4 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.852013306116 Delta-E= -0.000434006927 Rises=F Damp=F DIIS: error= 1.90D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -288.852013306116 IErMin= 4 ErrMin= 1.90D-03 ErrMax= 1.90D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-05 BMatP= 3.92D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.90D-02 Coeff-Com: -0.383D+00 0.505D+00-0.357D+00 0.124D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.376D+00 0.496D+00-0.350D+00 0.123D+01 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=4.01D-04 MaxDP=9.20D-03 DE=-4.34D-04 OVMax= 6.46D-03 Cycle 5 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.852123380160 Delta-E= -0.000110074044 Rises=F Damp=F DIIS: error= 7.98D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -288.852123380160 IErMin= 5 ErrMin= 7.98D-04 ErrMax= 7.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 7.35D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.98D-03 Coeff-Com: -0.262D-01 0.402D-01-0.465D-01-0.615D+00 0.165D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.260D-01 0.399D-01-0.461D-01-0.610D+00 0.164D+01 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=3.05D-04 MaxDP=7.03D-03 DE=-1.10D-04 OVMax= 4.93D-03 Cycle 6 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.852151276847 Delta-E= -0.000027896687 Rises=F Damp=F DIIS: error= 6.28D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -288.852151276847 IErMin= 6 ErrMin= 6.28D-05 ErrMax= 6.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-08 BMatP= 1.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.538D-02-0.736D-02 0.108D-01 0.155D-01-0.194D+00 0.117D+01 Coeff: 0.538D-02-0.736D-02 0.108D-01 0.155D-01-0.194D+00 0.117D+01 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=3.35D-05 MaxDP=7.49D-04 DE=-2.79D-05 OVMax= 5.33D-04 Cycle 7 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.852151483046 Delta-E= -0.000000206200 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -288.852151483046 IErMin= 7 ErrMin= 1.18D-05 ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-09 BMatP= 9.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-03-0.145D-03-0.846D-03-0.473D-02 0.541D-01-0.281D+00 Coeff-Com: 0.123D+01 Coeff: 0.137D-03-0.145D-03-0.846D-03-0.473D-02 0.541D-01-0.281D+00 Coeff: 0.123D+01 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=4.33D-06 MaxDP=1.03D-04 DE=-2.06D-07 OVMax= 7.01D-05 Cycle 8 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.852151488090 Delta-E= -0.000000005043 Rises=F Damp=F DIIS: error= 2.41D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -288.852151488090 IErMin= 8 ErrMin= 2.41D-07 ErrMax= 2.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-12 BMatP= 2.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-04-0.381D-04 0.150D-03 0.508D-03-0.683D-02 0.369D-01 Coeff-Com: -0.161D+00 0.113D+01 Coeff: 0.252D-04-0.381D-04 0.150D-03 0.508D-03-0.683D-02 0.369D-01 Coeff: -0.161D+00 0.113D+01 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=6.38D-08 MaxDP=1.50D-06 DE=-5.04D-09 OVMax= 1.03D-06 Cycle 9 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.852151488092 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 6.17D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -288.852151488092 IErMin= 9 ErrMin= 6.17D-08 ErrMax= 6.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.68D-14 BMatP= 1.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.376D-05 0.547D-05-0.133D-04-0.502D-04 0.663D-03-0.337D-02 Coeff-Com: 0.119D-01-0.163D+00 0.115D+01 Coeff: -0.376D-05 0.547D-05-0.133D-04-0.502D-04 0.663D-03-0.337D-02 Coeff: 0.119D-01-0.163D+00 0.115D+01 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=2.72D-08 MaxDP=6.41D-07 DE=-2.10D-12 OVMax= 4.42D-07 Cycle 10 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.852151488092 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.76D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -288.852151488092 IErMin=10 ErrMin= 8.76D-09 ErrMax= 8.76D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-15 BMatP= 7.68D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.495D-06 0.691D-06-0.154D-05-0.265D-05 0.452D-04-0.279D-03 Coeff-Com: 0.142D-02-0.748D-02 0.148D-01 0.991D+00 Coeff: -0.495D-06 0.691D-06-0.154D-05-0.265D-05 0.452D-04-0.279D-03 Coeff: 0.142D-02-0.748D-02 0.148D-01 0.991D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=3.04D-09 MaxDP=7.15D-08 DE=-1.71D-13 OVMax= 4.93D-08 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(ROHF) = -288.852151488 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 KE= 2.888516156397D+02 PE=-6.894217094845D+02 EE= 1.117179423567D+02 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 Leave Link 502 at Wed Mar 27 13:00:15 2019, MaxMem= 33554432 cpu: 0.6 (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= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+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 7.14D-06 Largest core mixing into a valence orbital is 3.30D-06 Largest valence mixing into a core orbital is 7.52D-06 Largest core mixing into a valence orbital is 3.61D-06 Range of M.O.s used for correlation: 2 34 NBasis= 34 NAE= 8 NBE= 6 NFC= 1 NFV= 0 NROrb= 33 NOA= 7 NOB= 5 NVA= 26 NVB= 28 Singles contribution to E2= -0.2506188510D-02 Leave Link 801 at Wed Mar 27 13:00:16 2019, MaxMem= 33554432 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 7 LenV= 33294483 LASXX= 13363 LTotXX= 13363 LenRXX= 13363 LTotAB= 15857 MaxLAS= 180180 LenRXY= 180180 NonZer= 200277 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 914439 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 7. (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= 33294483 LASXX= 10145 LTotXX= 10145 LenRXX= 128700 LTotAB= 7298 MaxLAS= 128700 LenRXY= 7298 NonZer= 143055 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 856894 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 = 0.7214855334D-02 E2= -0.1796430248D-01 alpha-beta T2 = 0.3417937619D-01 E2= -0.8525326753D-01 beta-beta T2 = 0.7061385115D-03 E2= -0.7846246110D-02 ANorm= 0.1022057104D+01 E2 = -0.1135700046D+00 EUMP2 = -0.28896572149273D+03 (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 E(PUHF)= -0.28885215149D+03 E(PMP2)= -0.28896572149D+03 Leave Link 804 at Wed Mar 27 13:00:17 2019, MaxMem= 33554432 cpu: 1.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 1 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=2123824. 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= 595 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= 102 NAB= 35 NAA= 21 NBB= 10. DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. MP4(R+Q)= 0.16792455D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.9886736D-02 conv= 1.00D-05. RLE energy= -0.1113663805 E3= -0.14586954D-01 EROMP3= -0.28898030845D+03 E4(SDQ)= -0.30186773D-02 ROMP4(SDQ)= -0.28898332712D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.11132102 E(Corr)= -288.96347251 NORM(A)= 0.10204630D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 1.4473133D-01 conv= 1.00D-05. RLE energy= -0.1133651675 DE(Corr)= -0.12540565 E(CORR)= -288.97755714 Delta=-1.41D-02 NORM(A)= 0.10218419D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 1.2994116D-01 conv= 1.00D-05. RLE energy= -0.1310402239 DE(Corr)= -0.12597118 E(CORR)= -288.97812267 Delta=-5.66D-04 NORM(A)= 0.10373395D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 1.3964445D-02 conv= 1.00D-05. RLE energy= -0.1336164871 DE(Corr)= -0.13090447 E(CORR)= -288.98305596 Delta=-4.93D-03 NORM(A)= 0.10410093D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 1.9076088D-02 conv= 1.00D-05. RLE energy= -0.1304312340 DE(Corr)= -0.13187454 E(CORR)= -288.98402603 Delta=-9.70D-04 NORM(A)= 0.10375013D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 5.9856999D-03 conv= 1.00D-05. RLE energy= -0.1312574325 DE(Corr)= -0.13099826 E(CORR)= -288.98314975 Delta= 8.76D-04 NORM(A)= 0.10384434D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 3.2571676D-04 conv= 1.00D-05. RLE energy= -0.1312186590 DE(Corr)= -0.13123568 E(CORR)= -288.98338717 Delta=-2.37D-04 NORM(A)= 0.10383937D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 8.5867863D-05 conv= 1.00D-05. RLE energy= -0.1312263988 DE(Corr)= -0.13122384 E(CORR)= -288.98337533 Delta= 1.18D-05 NORM(A)= 0.10384029D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 1.5296863D-05 conv= 1.00D-05. RLE energy= -0.1312261152 DE(Corr)= -0.13122615 E(CORR)= -288.98337764 Delta=-2.31D-06 NORM(A)= 0.10384028D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 3.9142374D-06 conv= 1.00D-05. RLE energy= -0.1312261324 DE(Corr)= -0.13122613 E(CORR)= -288.98337762 Delta= 1.82D-08 NORM(A)= 0.10384028D+01 CI/CC converged in 10 iterations to DelEn= 1.82D-08 Conv= 1.00D-07 ErrA1= 3.91D-06 Conv= 1.00D-05 Largest amplitude= 9.79D-02 Time for triples= 68.38 seconds. T4(CCSD)= -0.37326736D-02 T5(CCSD)= 0.32954576D-04 CCSD(T)= -0.28898707734D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 13:02:48 2019, MaxMem= 33554432 cpu: 74.4 (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 (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A) Virtual (?A) (?B) (?B) (T2G) (T2G) (T2G) (?B) (?A) (?A) (?A) (?B) (T2G) (T2G) (?C) (?C) (?C) (T2G) (?B) (?C) (A2U) (?C) (?C) (A1G) (T1U) (T1U) (T1U) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -68.81596 -6.16093 -4.26750 -4.26750 -4.25828 Alpha occ. eigenvalues -- -0.61767 -0.29649 -0.29649 Alpha virt. eigenvalues -- -0.00837 0.28650 0.31916 0.31916 0.33585 Alpha virt. eigenvalues -- 0.33585 0.34176 0.36327 0.36327 0.38876 Alpha virt. eigenvalues -- 1.17169 1.17369 1.17369 1.17989 1.17989 Alpha virt. eigenvalues -- 1.18440 1.18581 1.18581 1.19004 1.19004 Alpha virt. eigenvalues -- 1.19709 1.19709 2.20319 2.44300 2.44300 Alpha virt. eigenvalues -- 2.44472 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -68.81596 -6.16093 -4.26750 -4.26750 -4.25828 1 1 Si 1S 1.00208 -0.26727 0.00000 0.00000 0.00000 2 2S -0.00735 1.00601 0.00000 0.00000 0.00000 3 3S 0.00054 -0.00952 0.00000 0.00000 0.00000 4 4S -0.00104 0.04746 0.00000 0.00000 0.00000 5 5S -0.00015 0.00209 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 0.91926 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.92168 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.92168 9 7PX 0.00000 0.00000 0.00353 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00391 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00391 12 8PX 0.00000 0.00000 0.13515 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.13125 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.13125 15 9PX 0.00000 0.00000 0.00025 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00020 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00020 18 10D 0 0.00000 0.00022 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 -0.00039 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 -0.00035 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 0.00001 0.00061 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00000 0.00000 0.00000 0.00000 -0.00011 29 12F+1 0.00000 0.00000 -0.00014 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 -0.00005 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00014 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00018 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00018 0.00000 6 7 8 9 10 (A1G)--O O O V V Eigenvalues -- -0.61767 -0.29649 -0.29649 -0.00837 0.28650 1 1 Si 1S 0.06844 0.00000 0.00000 0.00000 -0.07474 2 2S -0.27072 0.00000 0.00000 0.00000 -0.14730 3 3S 0.59642 0.00000 0.00000 0.00000 -1.76471 4 4S 0.09485 0.00000 0.00000 0.00000 -0.09226 5 5S 0.39557 0.00000 0.00000 0.00000 1.95260 6 6PX 0.00000 0.00000 0.00000 -0.16204 0.00000 7 6PY 0.00000 -0.19369 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 -0.19369 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.34185 0.00000 10 7PY 0.00000 0.54375 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.54375 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.05099 0.00000 13 8PY 0.00000 0.06196 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.06196 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.72050 0.00000 16 9PY 0.00000 0.52342 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.52342 0.00000 0.00000 18 10D 0 0.00350 0.00000 0.00000 0.00000 -0.02490 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 -0.00607 0.00000 0.00000 0.00000 0.04313 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 -0.00071 0.00000 0.00000 0.00000 0.00714 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 0.00122 0.00000 0.00000 0.00000 -0.01237 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00000 0.00000 -0.00003 0.00000 0.00000 29 12F+1 0.00000 0.00000 0.00000 -0.00423 0.00000 30 12F-1 0.00000 -0.00001 0.00000 0.00000 0.00000 31 12F+2 0.00000 0.00000 0.00004 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00546 0.00000 34 12F-3 0.00000 0.00005 0.00000 0.00000 0.00000 11 12 13 14 15 V (T2G)--V (T2G)--V (T2G)--V V Eigenvalues -- 0.31916 0.31916 0.33585 0.33585 0.34176 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00344 2 2S 0.00000 0.00000 0.00000 0.00000 0.00575 3 3S 0.00000 0.00000 0.00000 0.00000 0.07781 4 4S 0.00000 0.00000 0.00000 0.00000 0.00215 5 5S 0.00000 0.00000 0.00000 0.00000 -0.07806 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 0.83169 0.00000 0.00000 0.00000 -0.48314 19 10D+1 0.00000 0.00000 0.00000 0.96572 0.00000 20 10D-1 0.00000 0.96035 0.00000 0.00000 0.00000 21 10D+2 0.48018 0.00000 0.00000 0.00000 0.83683 22 10D-2 0.00000 0.00000 0.96572 0.00000 0.00000 23 11D 0 0.05534 0.00000 0.00000 0.00000 -0.02663 24 11D+1 0.00000 0.00000 0.00000 0.05548 0.00000 25 11D-1 0.00000 0.06390 0.00000 0.00000 0.00000 26 11D+2 0.03195 0.00000 0.00000 0.00000 0.04613 27 11D-2 0.00000 0.00000 0.05548 0.00000 0.00000 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V (T2G)--V Eigenvalues -- 0.36327 0.36327 0.38876 1.17169 1.17369 1 1 Si 1S 0.00000 0.00000 0.00000 -0.00089 0.00000 2 2S 0.00000 0.00000 0.00000 -0.00734 0.00000 3 3S 0.00000 0.00000 0.00000 -0.03253 0.00000 4 4S 0.00000 0.00000 0.00000 0.00681 0.00000 5 5S 0.00000 0.00000 0.00000 0.02862 0.00000 6 6PX 0.00000 0.00000 -0.17796 0.00000 0.00000 7 6PY 0.15228 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.15228 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 1.30872 0.00000 0.00000 10 7PY -1.22746 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 -1.22746 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 -0.00096 0.00000 0.00000 13 8PY -0.00022 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 -0.00022 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 -1.15798 0.00000 0.00000 16 9PY 1.25807 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 1.25807 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.39571 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 -0.68539 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.79371 23 11D 0 0.00000 0.00000 0.00000 -0.62441 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 1.08151 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 1.24880 28 12F 0 0.00000 0.00269 0.00000 0.00000 0.00000 29 12F+1 0.00000 0.00000 -0.00447 0.00000 0.00000 30 12F-1 0.00110 0.00000 0.00000 0.00000 0.00000 31 12F+2 0.00000 -0.00347 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00577 0.00000 0.00000 34 12F-3 -0.00425 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (T2G)--V V V V (T2G)--V Eigenvalues -- 1.17369 1.17989 1.17989 1.18440 1.18581 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 0.00608 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00368 0.00000 8 6PZ 0.00000 0.00000 0.00368 0.00000 0.00000 9 7PX 0.00000 -0.00608 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PZ 0.29569 12 8PX 0.00000 0.03653 13 8PY 0.00000 0.00000 0.03829 14 8PZ 0.02116 0.00000 0.00000 0.03829 15 9PX 0.00000 0.00002 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00748 0.00000 0.00000 17 9PZ 0.19197 0.00000 0.00000 0.00748 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 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 9PY 0.27396 17 9PZ 0.00000 0.27396 18 10D 0 0.00000 0.00000 0.00002 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 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 10D+2 0.00007 22 10D-2 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11D+2 0.00000 27 11D-2 0.00000 0.00000 28 12F 0 0.00000 0.00000 0.00000 29 12F+1 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 12F+2 0.00000 32 12F-2 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Si 1S 1.99998 0.99999 0.99999 0.00000 2 2S 1.94973 0.97487 0.97487 0.00000 3 3S 1.15444 0.57722 0.57722 0.00000 4 4S 0.17930 0.08965 0.08965 0.00000 5 5S 0.71647 0.35823 0.35823 0.00000 6 6PX 1.82617 0.91308 0.91308 0.00000 7 6PY 1.84367 0.92787 0.91581 0.01206 8 6PZ 1.84367 0.92787 0.91581 0.01206 9 7PX 0.00146 0.00073 0.00073 0.00000 10 7PY 0.49596 0.49516 0.00080 0.49436 11 7PZ 0.49596 0.49516 0.00080 0.49436 12 8PX 0.17234 0.08617 0.08617 0.00000 13 8PY 0.19206 0.10869 0.08337 0.02531 14 8PZ 0.19206 0.10869 0.08337 0.02531 15 9PX 0.00004 0.00002 0.00002 0.00000 16 9PY 0.46831 0.46829 0.00002 0.46827 17 9PZ 0.46831 0.46829 0.00002 0.46827 18 10D 0 0.00002 0.00001 0.00001 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 0.00006 0.00003 0.00003 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00000 0.00000 0.00000 0.00000 29 12F+1 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 34 12F-3 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): = 32.0042 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= -11.1044 YY= -15.9712 ZZ= -15.9712 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2446 YY= -1.6223 ZZ= -1.6223 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= -17.2097 YYYY= -35.3469 ZZZZ= -35.3469 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.7593 XXZZ= -8.7593 YYZZ= -11.7823 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-6.894217097673D+02 KE= 2.888516156397D+02 Symmetry AG KE= 2.137837038043D+02 Symmetry B1G KE= 2.400810674144D-37 Symmetry B2G KE= 2.400810674144D-37 Symmetry B3G KE= 4.117294115514D-54 Symmetry AU KE= 9.690076212389D-40 Symmetry B1U KE= 2.536766718676D+01 Symmetry B2U KE= 2.536766718676D+01 Symmetry B3U KE= 2.433257746189D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -68.815958 92.245094 2 (A1G)--O -6.160934 13.263368 3 (T1U)--O -4.267501 12.166289 4 (T1U)--O -4.267501 12.213675 5 (T1U)--O -4.258280 12.213675 6 (A1G)--O -0.617669 1.383390 7 O -0.296485 0.940317 8 O -0.296485 0.940317 9 V -0.008368 0.667961 10 V 0.286495 1.071477 11 V 0.319155 0.581719 12 (T2G)--V 0.319155 0.581719 13 (T2G)--V 0.335849 0.577973 14 (T2G)--V 0.335849 0.577973 15 V 0.341757 0.578290 16 V 0.363271 1.089644 17 V 0.363271 1.089644 18 V 0.388762 1.330283 19 V 1.171691 1.982039 20 (T2G)--V 1.173691 1.981029 21 (T2G)--V 1.173691 1.981029 22 V 1.179889 1.512378 23 V 1.179889 1.512141 24 V 1.184404 1.512141 25 (T2G)--V 1.185814 1.977283 26 V 1.185814 1.977283 27 V 1.190044 1.512000 28 (A2U)--V 1.190044 1.512000 29 V 1.197091 1.512000 30 V 1.197091 1.512000 31 (A1G)--V 2.203194 7.445650 32 (T1U)--V 2.443000 8.815603 33 (T1U)--V 2.443000 8.736735 34 (T1U)--V 2.444716 8.736735 Total kinetic energy from orbitals= 2.907322491660D+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 -1.632003 0.816001 0.816001 -------------------------------------------------------- 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 -1.6320 173.129 61.777 57.750 1.0000 0.0000 0.0000 1 Si(29) Bbb 0.8160 -86.565 -30.888 -28.875 0.0000 1.0000 0.0000 Bcc 0.8160 -86.565 -30.888 -28.875 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 13:02:48 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVTZ\Si1(3)\LOOS\27-Mar-2019 \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\ \0,3\Si\\Version=ES64L-G09RevD.01\HF=-288.8521515\MP2=-288.9657215\MP3 =-288.9803084\PUHF=-288.8521515\PMP2-0=-288.9657215\MP4SDQ=-288.983327 1\CCSD=-288.9833776\CCSD(T)=-288.9870773\RMSD=3.045e-09\PG=OH [O(Si1)] \\@ EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 0 hours 1 minutes 18.5 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 13:02:48 2019.