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/41745/Gau-2347.inp" -scrdir="/mnt/beegfs/tmpdir/41745/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2348. 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-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=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 12:45:35 2019, MaxMem= 0 cpu: 0.0 (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 12:45:36 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 --------------------------------------------------------------------- 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 12:45:36 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 10 primitive shells out of 50 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 P 6 bf 5 - 7 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 6 P 6 bf 8 - 10 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 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 0.8768000000D-01 0.1000000000D+01 Atom Si1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 0.2750000000D+00 0.1000000000D+01 There are 7 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 6 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 18 basis functions, 71 primitive gaussians, 19 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 12:45:36 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= 18 RedAO= T EigKep= 4.01D-01 NBF= 6 1 1 1 0 3 3 3 NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 3 3 3 Leave Link 302 at Wed Mar 27 12:45:36 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 12:45:36 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= -288.437399609051 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) (EG) (EG) (T2G) (T2G) (T2G) Leave Link 401 at Wed Mar 27 12:45:36 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=876837. IVT= 20557 IEndB= 20557 NGot= 33554432 MDV= 33527168 LenX= 33527168 LenY= 33526286 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= 171 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= -288.840488363680 DIIS: error= 4.06D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -288.840488363680 IErMin= 1 ErrMin= 4.06D-02 ErrMax= 4.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-02 BMatP= 1.53D-02 IDIUse=3 WtCom= 5.94D-01 WtEn= 4.06D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 GapD= 0.084 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=4.12D-03 MaxDP=2.42D-02 OVMax= 7.48D-03 Cycle 2 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.841934400258 Delta-E= -0.001446036578 Rises=F Damp=T DIIS: error= 3.03D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -288.841934400258 IErMin= 2 ErrMin= 3.03D-02 ErrMax= 3.03D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-03 BMatP= 1.53D-02 IDIUse=3 WtCom= 6.97D-01 WtEn= 3.03D-01 Coeff-Com: -0.281D+01 0.381D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.196D+01 0.296D+01 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=2.55D-03 MaxDP=1.41D-02 DE=-1.45D-03 OVMax= 3.02D-05 Cycle 3 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.846188067685 Delta-E= -0.004253667427 Rises=F Damp=F DIIS: error= 3.07D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -288.846188067685 IErMin= 3 ErrMin= 3.07D-03 ErrMax= 3.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-04 BMatP= 8.44D-03 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.07D-02 Coeff-Com: -0.116D+01 0.154D+01 0.623D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.112D+01 0.149D+01 0.634D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=8.02D-04 MaxDP=9.92D-03 DE=-4.25D-03 OVMax= 1.39D-04 Cycle 4 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.846367670229 Delta-E= -0.000179602544 Rises=F Damp=F DIIS: error= 1.64D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -288.846367670229 IErMin= 4 ErrMin= 1.64D-03 ErrMax= 1.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-05 BMatP= 1.33D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.64D-02 Coeff-Com: -0.254D+00 0.348D+00-0.687D+00 0.159D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.250D+00 0.342D+00-0.676D+00 0.158D+01 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=6.93D-04 MaxDP=8.22D-03 DE=-1.80D-04 OVMax= 1.28D-05 Cycle 5 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.846432206881 Delta-E= -0.000064536651 Rises=F Damp=F DIIS: error= 4.03D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -288.846432206881 IErMin= 5 ErrMin= 4.03D-04 ErrMax= 4.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-06 BMatP= 3.47D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.03D-03 Coeff-Com: 0.597D-01-0.811D-01 0.905D-01-0.619D+00 0.155D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.595D-01-0.808D-01 0.901D-01-0.617D+00 0.155D+01 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=2.96D-04 MaxDP=3.34D-03 DE=-6.45D-05 OVMax= 1.12D-05 Cycle 6 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.846436619303 Delta-E= -0.000004412422 Rises=F Damp=F DIIS: error= 8.53D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -288.846436619303 IErMin= 6 ErrMin= 8.53D-05 ErrMax= 8.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-08 BMatP= 2.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-02-0.234D-02-0.668D-02 0.110D+00-0.177D+00 0.107D+01 Coeff: 0.181D-02-0.234D-02-0.668D-02 0.110D+00-0.177D+00 0.107D+01 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=4.52D-05 MaxDP=5.40D-04 DE=-4.41D-06 OVMax= 1.90D-06 Cycle 7 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.846436796349 Delta-E= -0.000000177047 Rises=F Damp=F DIIS: error= 2.22D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -288.846436796349 IErMin= 7 ErrMin= 2.22D-06 ErrMax= 2.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-11 BMatP= 9.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-03-0.223D-03 0.642D-03-0.162D-01 0.283D-01-0.183D+00 Coeff-Com: 0.117D+01 Coeff: 0.161D-03-0.223D-03 0.642D-03-0.162D-01 0.283D-01-0.183D+00 Coeff: 0.117D+01 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=1.30D-05 DE=-1.77D-07 OVMax= 1.98D-07 Cycle 8 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.846436796475 Delta-E= -0.000000000126 Rises=F Damp=F DIIS: error= 2.61D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -288.846436796475 IErMin= 8 ErrMin= 2.61D-07 ErrMax= 2.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-13 BMatP= 6.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.431D-05 0.599D-05-0.133D-04 0.412D-03-0.654D-03 0.161D-02 Coeff-Com: -0.175D-01 0.102D+01 Coeff: -0.431D-05 0.599D-05-0.133D-04 0.412D-03-0.654D-03 0.161D-02 Coeff: -0.175D-01 0.102D+01 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=1.48D-07 MaxDP=1.76D-06 DE=-1.26D-10 OVMax= 3.22D-09 Cycle 9 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.846436796477 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 6.97D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -288.846436796477 IErMin= 9 ErrMin= 6.97D-09 ErrMax= 6.97D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-16 BMatP= 8.59D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-06-0.280D-06 0.682D-06-0.179D-04 0.232D-04 0.113D-03 Coeff-Com: 0.251D-03-0.777D-01 0.108D+01 Coeff: 0.203D-06-0.280D-06 0.682D-06-0.179D-04 0.232D-04 0.113D-03 Coeff: 0.251D-03-0.777D-01 0.108D+01 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=4.03D-09 MaxDP=4.76D-08 DE=-1.71D-12 OVMax= 2.28D-10 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(ROHF) = -288.846436796 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 KE= 2.888459701522D+02 PE=-6.894227624747D+02 EE= 1.117303555260D+02 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 Leave Link 502 at Wed Mar 27 12:45:37 2019, MaxMem= 33554432 cpu: 0.2 (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= 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 4.15D-06 Largest core mixing into a valence orbital is 3.31D-06 Largest valence mixing into a core orbital is 4.53D-06 Largest core mixing into a valence orbital is 3.62D-06 Range of M.O.s used for correlation: 2 18 NBasis= 18 NAE= 8 NBE= 6 NFC= 1 NFV= 0 NROrb= 17 NOA= 7 NOB= 5 NVA= 10 NVB= 12 Singles contribution to E2= -0.2216702785D-02 Leave Link 801 at Wed Mar 27 12:45:37 2019, MaxMem= 33554432 cpu: 0.2 (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= 33373761 LASXX= 1431 LTotXX= 1431 LenRXX= 1431 LTotAB= 2160 MaxLAS= 22610 LenRXY= 22610 NonZer= 25466 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 744937 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= 33373761 LASXX= 1195 LTotXX= 1195 LenRXX= 16150 LTotAB= 603 MaxLAS= 16150 LenRXY= 603 NonZer= 18190 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 737649 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 = 0.4991769081D-02 E2= -0.8569971685D-02 alpha-beta T2 = 0.2641717328D-01 E2= -0.4194285807D-01 beta-beta T2 = 0.1198181028D-03 E2= -0.9509094133D-03 ANorm= 0.1016646835D+01 E2 = -0.5368044195D-01 EUMP2 = -0.28890011723843D+03 (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 E(PUHF)= -0.28884643680D+03 E(PMP2)= -0.28890011724D+03 Leave Link 804 at Wed Mar 27 12:45:37 2019, MaxMem= 33554432 cpu: 0.3 (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=838500. 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= 171 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)= 0.15865630D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.1975295D-02 conv= 1.00D-05. RLE energy= -0.0523524031 E3= -0.14513252D-01 EROMP3= -0.28891463049D+03 E4(SDQ)= -0.36862335D-02 ROMP4(SDQ)= -0.28891831672D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.52316677E-01 E(Corr)= -288.89875347 NORM(A)= 0.10157160D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 1.2987178D-01 conv= 1.00D-05. RLE energy= -0.0535029341 DE(Corr)= -0.66450136E-01 E(CORR)= -288.91288693 Delta=-1.41D-02 NORM(A)= 0.10164998D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 1.2236497D-01 conv= 1.00D-05. RLE energy= -0.0396934088 DE(Corr)= -0.66783804E-01 E(CORR)= -288.91322060 Delta=-3.34D-04 NORM(A)= 0.10087105D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 2.0814770D-01 conv= 1.00D-05. RLE energy= -0.0711961420 DE(Corr)= -0.62441296E-01 E(CORR)= -288.90887809 Delta= 4.34D-03 NORM(A)= 0.10323633D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 9.0185487D-03 conv= 1.00D-05. RLE energy= -0.0816376556 DE(Corr)= -0.72144960E-01 E(CORR)= -288.91858176 Delta=-9.70D-03 NORM(A)= 0.10446456D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 6.0410667D-02 conv= 1.00D-05. RLE energy= -0.0722913296 DE(Corr)= -0.75067010E-01 E(CORR)= -288.92150381 Delta=-2.92D-03 NORM(A)= 0.10334863D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 1.4145184D-03 conv= 1.00D-05. RLE energy= -0.0724735067 DE(Corr)= -0.72440793E-01 E(CORR)= -288.91887759 Delta= 2.63D-03 NORM(A)= 0.10337124D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 2.7716401D-04 conv= 1.00D-05. RLE energy= -0.0725351168 DE(Corr)= -0.72499749E-01 E(CORR)= -288.91893655 Delta=-5.90D-05 NORM(A)= 0.10337902D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 1.5017160D-04 conv= 1.00D-05. RLE energy= -0.0725123258 DE(Corr)= -0.72519665E-01 E(CORR)= -288.91895646 Delta=-1.99D-05 NORM(A)= 0.10337618D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 4.1032373D-06 conv= 1.00D-05. RLE energy= -0.0725121211 DE(Corr)= -0.72512211E-01 E(CORR)= -288.91894901 Delta= 7.45D-06 NORM(A)= 0.10337615D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 1.0550973D-06 conv= 1.00D-05. RLE energy= -0.0725121676 DE(Corr)= -0.72512152E-01 E(CORR)= -288.91894895 Delta= 5.84D-08 NORM(A)= 0.10337616D+01 CI/CC converged in 11 iterations to DelEn= 5.84D-08 Conv= 1.00D-07 ErrA1= 1.06D-06 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value ABAB 6 6 9 7 -0.106354D+00 Largest amplitude= 1.06D-01 Time for triples= 2.17 seconds. T4(CCSD)= -0.12193844D-02 T5(CCSD)= -0.10940055D-04 CCSD(T)= -0.28892017927D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 12:45:50 2019, MaxMem= 33554432 cpu: 5.9 (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) (T2G) (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -68.81442 -6.15932 -4.26576 -4.26576 -4.25754 Alpha occ. eigenvalues -- -0.61689 -0.29559 -0.29559 Alpha virt. eigenvalues -- -0.00574 0.37090 0.44769 0.44769 0.47591 Alpha virt. eigenvalues -- 0.49660 0.49660 0.51619 0.51619 0.52302 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -68.81442 -6.15932 -4.26576 -4.26576 -4.25754 1 1 Si 1S 1.00085 -0.26493 0.00000 0.00000 0.00000 2 2S -0.00318 1.03245 0.00000 0.00000 0.00000 3 3S 0.00054 0.02830 0.00000 0.00000 0.00000 4 4S -0.00028 -0.00988 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99466 6 5PY 0.00000 0.00000 0.00000 0.99466 0.00000 7 5PZ 0.00000 0.00000 0.99388 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.01841 9 6PY 0.00000 0.00000 0.00000 0.01841 0.00000 10 6PZ 0.00000 0.00000 0.02126 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00236 12 7PY 0.00000 0.00000 0.00000 -0.00236 0.00000 13 7PZ 0.00000 0.00000 -0.00354 0.00000 0.00000 14 8D 0 0.00001 0.00011 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 6 7 8 9 10 (A1G)--O O O V (T2G)--V Eigenvalues -- -0.61689 -0.29559 -0.29559 -0.00574 0.37090 1 1 Si 1S 0.06780 0.00000 0.00000 0.00000 -0.08873 2 2S -0.27601 0.00000 0.00000 0.00000 -0.12441 3 3S 0.53263 0.00000 0.00000 0.00000 -1.85851 4 4S 0.53773 0.00000 0.00000 0.00000 1.89041 5 5PX 0.00000 0.00000 -0.21672 0.00000 0.00000 6 5PY 0.00000 -0.21672 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 -0.17655 0.00000 8 6PX 0.00000 0.00000 0.52767 0.00000 0.00000 9 6PY 0.00000 0.52767 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.34933 0.00000 11 7PX 0.00000 0.00000 0.60030 0.00000 0.00000 12 7PY 0.00000 0.60030 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.75472 0.00000 14 8D 0 -0.00313 0.00000 0.00000 0.00000 -0.01347 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 11 12 13 14 15 V V V (T2G)--V (T2G)--V Eigenvalues -- 0.44769 0.44769 0.47591 0.49660 0.49660 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 5PX -0.28440 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 -0.28440 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 -0.31341 0.00000 0.00000 8 6PX 1.25755 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 1.25755 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 1.31823 0.00000 0.00000 11 7PX -1.16221 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 -1.16221 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 -1.06840 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 1.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 1.00000 16 17 18 (T2G)--V (T2G)--V (T2G)--V Eigenvalues -- 0.51619 0.51619 0.52302 1 1 Si 1S 0.00000 0.00000 -0.00096 2 2S 0.00000 0.00000 -0.00266 3 3S 0.00000 0.00000 -0.02337 4 4S 0.00000 0.00000 0.02714 5 5PX 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.99990 15 8D+1 1.00000 0.00000 0.00000 16 8D-1 0.00000 1.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 Alpha Density Matrix: 1 2 3 4 5 1 1 Si 1S 1.07649 2 2S -0.29543 1.14215 3 3S 0.02915 -0.11779 0.28449 4 4S 0.03880 -0.15862 0.28613 0.28926 5 5PX 0.00000 0.00000 0.00000 0.00000 1.03631 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.09604 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13244 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 -0.00024 0.00098 -0.00166 -0.00168 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 6 7 8 9 10 6 5PY 1.03631 7 5PZ 0.00000 0.98779 8 6PX 0.00000 0.00000 0.27878 9 6PY -0.09604 0.00000 0.00000 0.27878 10 6PZ 0.00000 0.02113 0.00000 0.00000 0.00045 11 7PX 0.00000 0.00000 0.31672 0.00000 0.00000 12 7PY -0.13244 0.00000 0.00000 0.31672 0.00000 13 7PZ 0.00000 -0.00351 0.00000 0.00000 -0.00008 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 11 12 13 14 15 11 7PX 0.36036 12 7PY 0.00000 0.36036 13 7PZ 0.00000 0.00000 0.00001 14 8D 0 0.00000 0.00000 0.00000 0.00001 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 16 17 18 16 8D-1 0.00000 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 Beta Density Matrix: 1 2 3 4 5 1 1 Si 1S 1.07649 2 2S -0.29543 1.14215 3 3S 0.02915 -0.11779 0.28449 4 4S 0.03880 -0.15862 0.28613 0.28926 5 5PX 0.00000 0.00000 0.00000 0.00000 0.98934 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.01831 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00235 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 -0.00024 0.00098 -0.00166 -0.00168 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 6 7 8 9 10 6 5PY 0.98934 7 5PZ 0.00000 0.98779 8 6PX 0.00000 0.00000 0.00034 9 6PY 0.01831 0.00000 0.00000 0.00034 10 6PZ 0.00000 0.02113 0.00000 0.00000 0.00045 11 7PX 0.00000 0.00000 -0.00004 0.00000 0.00000 12 7PY -0.00235 0.00000 0.00000 -0.00004 0.00000 13 7PZ 0.00000 -0.00351 0.00000 0.00000 -0.00008 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 11 12 13 14 15 11 7PX 0.00001 12 7PY 0.00000 0.00001 13 7PZ 0.00000 0.00000 0.00001 14 8D 0 0.00000 0.00000 0.00000 0.00001 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 16 17 18 16 8D-1 0.00000 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 Si 1S 2.15297 2 2S -0.15402 2.28430 3 3S -0.00169 -0.04363 0.56899 4 4S 0.00278 -0.08419 0.48835 0.57851 5 5PX 0.00000 0.00000 0.00000 0.00000 2.02565 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.02281 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.01086 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 5PY 2.02565 7 5PZ 0.00000 1.97558 8 6PX 0.00000 0.00000 0.27911 9 6PY -0.02281 0.00000 0.00000 0.27911 10 6PZ 0.00000 0.01241 0.00000 0.00000 0.00090 11 7PX 0.00000 0.00000 0.20111 0.00000 0.00000 12 7PY -0.01086 0.00000 0.00000 0.20111 0.00000 13 7PZ 0.00000 -0.00057 0.00000 0.00000 -0.00010 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 11 12 13 14 15 11 7PX 0.36037 12 7PY 0.00000 0.36037 13 7PZ 0.00000 0.00000 0.00003 14 8D 0 0.00000 0.00000 0.00000 0.00002 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 16 17 18 16 8D-1 0.00000 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Si 1S 2.00004 1.00002 1.00002 0.00000 2 2S 2.00247 1.00123 1.00123 0.00000 3 3S 1.01202 0.50601 0.50601 0.00000 4 4S 0.98545 0.49273 0.49273 0.00000 5 5PX 1.99197 0.99744 0.99453 0.00292 6 5PY 1.99197 0.99744 0.99453 0.00292 7 5PZ 1.98742 0.99371 0.99371 0.00000 8 6PX 0.45741 0.45173 0.00569 0.44604 9 6PY 0.45741 0.45173 0.00569 0.44604 10 6PZ 0.01321 0.00661 0.00661 0.00000 11 7PX 0.55062 0.55083 -0.00021 0.55104 12 7PY 0.55062 0.55083 -0.00021 0.55104 13 7PZ -0.00064 -0.00032 -0.00032 0.00000 14 8D 0 0.00002 0.00001 0.00001 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 18 8D-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): = 31.8062 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= -15.8465 YY= -15.8465 ZZ= -11.0874 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5864 YY= -1.5864 ZZ= 3.1727 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= -34.0889 YYYY= -34.0889 ZZZZ= -16.9047 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.3630 XXZZ= -8.4989 YYZZ= -8.4989 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-6.894227627291D+02 KE= 2.888459701522D+02 Symmetry AG KE= 2.137801735718D+02 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 1.062646001917D-37 Symmetry B3G KE= 1.062646001919D-37 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 2.437117662991D+01 Symmetry B2U KE= 2.534730997526D+01 Symmetry B3U KE= 2.534730997526D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -68.814422 92.243217 2 (A1G)--O -6.159317 13.264174 3 (T1U)--O -4.265756 12.185588 4 (T1U)--O -4.265756 12.203188 5 (T1U)--O -4.257544 12.203188 6 (A1G)--O -0.616885 1.382696 7 O -0.295590 0.940934 8 O -0.295590 0.940934 9 V -0.005742 0.675704 10 (T2G)--V 0.370897 1.517525 11 V 0.447692 1.720443 12 V 0.447692 1.720443 13 V 0.475909 2.003272 14 (T2G)--V 0.496597 0.962500 15 (T2G)--V 0.496597 0.962500 16 (T2G)--V 0.516187 0.962500 17 (T2G)--V 0.516187 0.962500 18 (T2G)--V 0.523016 0.962493 Total kinetic energy from orbitals= 2.907278371655D+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 0.813609 0.813609 -1.627219 -------------------------------------------------------- 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 -1.6272 172.622 61.596 57.580 0.0000 0.0000 1.0000 1 Si(29) Bbb 0.8136 -86.311 -30.798 -28.790 0.0000 1.0000 0.0000 Bcc 0.8136 -86.311 -30.798 -28.790 1.0000 0.0000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 12:45:51 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\Si1(3)\LOOS\27-Mar-2019 \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\ \0,3\Si\\Version=ES64L-G09RevD.01\HF=-288.8464368\MP2=-288.9001172\MP3 =-288.9146305\PUHF=-288.8464368\PMP2-0=-288.9001172\MP4SDQ=-288.918316 7\CCSD=-288.9189489\CCSD(T)=-288.9201793\RMSD=4.026e-09\PG=OH [O(Si1)] \\@ THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE Job cpu time: 0 days 0 hours 0 minutes 7.6 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 12:45:51 2019.