Entering Gaussian System, Link 0=g09 Input=SiH2_3B1.inp Output=SiH2_3B1.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193728.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193729. 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) 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=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Wed Mar 27 06:29:51 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 Si X 1 1. H 1 R 2 A H 1 R 2 A 3 180. 0 Variables: R 1.48656 A 59.20731 NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 IAtWgt= 28 1 1 AtmWgt= 27.9769284 1.0078250 1.0078250 NucSpn= 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 AtZNuc= 14.0000000 1.0000000 1.0000000 Leave Link 101 at Wed Mar 27 06:29:51 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.000000 2 1 0 1.276995 0.000000 0.761021 3 1 0 -1.276995 0.000000 0.761021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Si 0.000000 2 H 1.486563 0.000000 3 H 1.486563 2.553990 0.000000 Stoichiometry H2Si(3) Framework group C2V[C2(Si),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.095128 2 1 0 0.000000 1.276995 -0.665893 3 1 0 0.000000 -1.276995 -0.665893 --------------------------------------------------------------------- Rotational constants (GHZ): 464.1116460 153.7530245 115.4922311 Leave Link 202 at Wed Mar 27 06:29:52 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 76 were deleted. AO basis set (Overlap normalization): Atom Si1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.179765175726 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 0.179765175726 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 0.179765175726 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 0.179765175726 0.4387000000D+00 0.1000000000D+01 Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.179765175726 0.7944000000D-01 0.1000000000D+01 Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.179765175726 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 0.179765175726 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 0.179765175726 0.8561000000D+00 0.1000000000D+01 Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.179765175726 0.7889000000D-01 0.1000000000D+01 Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.179765175726 0.1590000000D+00 0.1000000000D+01 Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.179765175726 0.4810000000D+00 0.1000000000D+01 Atom Si1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.179765175726 0.3360000000D+00 0.1000000000D+01 Atom H2 Shell 13 S 3 bf 35 - 35 0.000000000000 2.413170811704 -1.258356230081 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H2 Shell 14 S 1 bf 36 - 36 0.000000000000 2.413170811704 -1.258356230081 0.3258000000D+00 0.1000000000D+01 Atom H2 Shell 15 S 1 bf 37 - 37 0.000000000000 2.413170811704 -1.258356230081 0.1027000000D+00 0.1000000000D+01 Atom H2 Shell 16 P 1 bf 38 - 40 0.000000000000 2.413170811704 -1.258356230081 0.1407000000D+01 0.1000000000D+01 Atom H2 Shell 17 P 1 bf 41 - 43 0.000000000000 2.413170811704 -1.258356230081 0.3880000000D+00 0.1000000000D+01 Atom H2 Shell 18 D 1 bf 44 - 48 0.000000000000 2.413170811704 -1.258356230081 0.1057000000D+01 0.1000000000D+01 Atom H3 Shell 19 S 3 bf 49 - 49 0.000000000000 -2.413170811704 -1.258356230081 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H3 Shell 20 S 1 bf 50 - 50 0.000000000000 -2.413170811704 -1.258356230081 0.3258000000D+00 0.1000000000D+01 Atom H3 Shell 21 S 1 bf 51 - 51 0.000000000000 -2.413170811704 -1.258356230081 0.1027000000D+00 0.1000000000D+01 Atom H3 Shell 22 P 1 bf 52 - 54 0.000000000000 -2.413170811704 -1.258356230081 0.1407000000D+01 0.1000000000D+01 Atom H3 Shell 23 P 1 bf 55 - 57 0.000000000000 -2.413170811704 -1.258356230081 0.3880000000D+00 0.1000000000D+01 Atom H3 Shell 24 D 1 bf 58 - 62 0.000000000000 -2.413170811704 -1.258356230081 0.1057000000D+01 0.1000000000D+01 There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 25 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 129 primitive gaussians, 69 cartesian basis functions 9 alpha electrons 7 beta electrons nuclear repulsion energy 10.1744581641 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= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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 06:29:52 2019, MaxMem= 33554432 cpu: 0.0 (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. One-electron integral symmetry used in STVInt NBasis= 62 RedAO= T EigKep= 6.62D-03 NBF= 25 7 12 18 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 25 7 12 18 Leave Link 302 at Wed Mar 27 06:29:52 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 06:29:52 2019, MaxMem= 33554432 cpu: 0.0 (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= -289.683357587544 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B1) (A2) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 3-B1. Leave Link 401 at Wed Mar 27 06:29:52 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=3934994. IVT= 33899 IEndB= 33899 NGot= 33554432 MDV= 32531036 LenX= 32531036 LenY= 32525834 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= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -289.990295939457 DIIS: error= 5.51D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -289.990295939457 IErMin= 1 ErrMin= 5.51D-02 ErrMax= 5.51D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-02 BMatP= 7.43D-02 IDIUse=3 WtCom= 4.49D-01 WtEn= 5.51D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.241 Goal= None Shift= 0.000 GapD= 0.241 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.36D-03 MaxDP=6.69D-02 OVMax= 8.95D-02 Cycle 2 Pass 1 IDiag 1: E= -290.003572991784 Delta-E= -0.013277052327 Rises=F Damp=T DIIS: error= 2.67D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -290.003572991784 IErMin= 2 ErrMin= 2.67D-02 ErrMax= 2.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-02 BMatP= 7.43D-02 IDIUse=3 WtCom= 7.33D-01 WtEn= 2.67D-01 Coeff-Com: -0.883D+00 0.188D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.647D+00 0.165D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.53D-03 MaxDP=3.38D-02 DE=-1.33D-02 OVMax= 4.16D-02 Cycle 3 Pass 1 IDiag 1: E= -290.019399257646 Delta-E= -0.015826265862 Rises=F Damp=F DIIS: error= 7.47D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -290.019399257646 IErMin= 3 ErrMin= 7.47D-03 ErrMax= 7.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.44D-04 BMatP= 1.73D-02 IDIUse=3 WtCom= 9.25D-01 WtEn= 7.47D-02 Coeff-Com: -0.430D+00 0.861D+00 0.570D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.398D+00 0.796D+00 0.602D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=6.99D-04 MaxDP=1.81D-02 DE=-1.58D-02 OVMax= 2.52D-02 Cycle 4 Pass 1 IDiag 1: E= -290.021007052579 Delta-E= -0.001607794933 Rises=F Damp=F DIIS: error= 3.67D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -290.021007052579 IErMin= 4 ErrMin= 3.67D-03 ErrMax= 3.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-04 BMatP= 9.44D-04 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.67D-02 Coeff-Com: -0.744D-01 0.141D+00-0.570D+00 0.150D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.717D-01 0.136D+00-0.549D+00 0.148D+01 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=3.84D-04 MaxDP=8.26D-03 DE=-1.61D-03 OVMax= 1.89D-02 Cycle 5 Pass 1 IDiag 1: E= -290.021577798960 Delta-E= -0.000570746381 Rises=F Damp=F DIIS: error= 1.33D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -290.021577798960 IErMin= 5 ErrMin= 1.33D-03 ErrMax= 1.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-05 BMatP= 2.04D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02 Coeff-Com: -0.177D-02 0.678D-02-0.561D-01-0.281D+00 0.133D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.175D-02 0.669D-02-0.553D-01-0.277D+00 0.133D+01 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=1.89D-04 MaxDP=5.15D-03 DE=-5.71D-04 OVMax= 8.86D-03 Cycle 6 Pass 1 IDiag 1: E= -290.021644414947 Delta-E= -0.000066615988 Rises=F Damp=F DIIS: error= 1.67D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -290.021644414947 IErMin= 6 ErrMin= 1.67D-04 ErrMax= 1.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-07 BMatP= 2.06D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03 Coeff-Com: 0.353D-02-0.694D-02 0.101D-01 0.148D-01-0.229D+00 0.121D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.353D-02-0.693D-02 0.101D-01 0.147D-01-0.228D+00 0.121D+01 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=2.20D-05 MaxDP=5.41D-04 DE=-6.66D-05 OVMax= 1.39D-03 Cycle 7 Pass 1 IDiag 1: E= -290.021645402822 Delta-E= -0.000000987875 Rises=F Damp=F DIIS: error= 2.74D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -290.021645402822 IErMin= 7 ErrMin= 2.74D-05 ErrMax= 2.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-08 BMatP= 3.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.340D-03 0.389D-03 0.473D-02 0.160D-01-0.652D-01 0.607D-01 Coeff-Com: 0.984D+00 Coeff: -0.340D-03 0.389D-03 0.473D-02 0.160D-01-0.652D-01 0.607D-01 Coeff: 0.984D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=5.50D-06 MaxDP=1.81D-04 DE=-9.88D-07 OVMax= 2.25D-04 Cycle 8 Pass 1 IDiag 1: E= -290.021645439479 Delta-E= -0.000000036657 Rises=F Damp=F DIIS: error= 4.52D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -290.021645439479 IErMin= 8 ErrMin= 4.52D-06 ErrMax= 4.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-10 BMatP= 1.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.729D-04-0.101D-03-0.737D-03-0.314D-02 0.159D-01-0.575D-01 Coeff-Com: -0.778D-01 0.112D+01 Coeff: 0.729D-04-0.101D-03-0.737D-03-0.314D-02 0.159D-01-0.575D-01 Coeff: -0.778D-01 0.112D+01 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=4.78D-05 DE=-3.67D-08 OVMax= 4.40D-05 Cycle 9 Pass 1 IDiag 1: E= -290.021645440682 Delta-E= -0.000000001204 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -290.021645440682 IErMin= 9 ErrMin= 1.05D-06 ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-11 BMatP= 4.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-04-0.544D-04 0.309D-04-0.188D-03 0.354D-03 0.258D-02 Coeff-Com: -0.204D-01-0.792D-01 0.110D+01 Coeff: 0.283D-04-0.544D-04 0.309D-04-0.188D-03 0.354D-03 0.258D-02 Coeff: -0.204D-01-0.792D-01 0.110D+01 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=2.97D-07 MaxDP=1.03D-05 DE=-1.20D-09 OVMax= 7.00D-06 Cycle 10 Pass 1 IDiag 1: E= -290.021645440724 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 2.42D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -290.021645440724 IErMin=10 ErrMin= 2.42D-07 ErrMax= 2.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-12 BMatP= 1.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-05-0.356D-05 0.496D-04 0.537D-04-0.364D-03 0.204D-02 Coeff-Com: -0.677D-03-0.417D-01 0.939D-01 0.947D+00 Coeff: 0.102D-05-0.356D-05 0.496D-04 0.537D-04-0.364D-03 0.204D-02 Coeff: -0.677D-03-0.417D-01 0.939D-01 0.947D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=4.44D-06 DE=-4.17D-11 OVMax= 2.17D-06 Cycle 11 Pass 1 IDiag 1: E= -290.021645440728 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.60D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -290.021645440728 IErMin=11 ErrMin= 3.60D-08 ErrMax= 3.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-14 BMatP= 1.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-05-0.214D-05-0.100D-04-0.139D-04 0.819D-04-0.264D-03 Coeff-Com: 0.288D-03 0.876D-02-0.650D-01-0.801D-01 0.114D+01 Coeff: 0.130D-05-0.214D-05-0.100D-04-0.139D-04 0.819D-04-0.264D-03 Coeff: 0.288D-03 0.876D-02-0.650D-01-0.801D-01 0.114D+01 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=1.32D-08 MaxDP=4.46D-07 DE=-4.21D-12 OVMax= 2.17D-07 Cycle 12 Pass 1 IDiag 1: E= -290.021645440728 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.85D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -290.021645440728 IErMin=12 ErrMin= 6.85D-09 ErrMax= 6.85D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-15 BMatP= 3.92D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.662D-07-0.172D-06 0.412D-06 0.812D-06-0.149D-05-0.292D-04 Coeff-Com: -0.235D-04 0.759D-03 0.746D-03-0.158D-01-0.659D-01 0.108D+01 Coeff: 0.662D-07-0.172D-06 0.412D-06 0.812D-06-0.149D-05-0.292D-04 Coeff: -0.235D-04 0.759D-03 0.746D-03-0.158D-01-0.659D-01 0.108D+01 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=1.42D-09 MaxDP=2.31D-08 DE= 1.14D-13 OVMax= 5.54D-08 SCF Done: E(ROHF) = -290.021645441 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 KE= 2.900087240737D+02 PE=-7.119976687516D+02 EE= 1.217928410731D+02 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 Leave Link 502 at Wed Mar 27 06:29:53 2019, MaxMem= 33554432 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 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 3.20D-04 Largest core mixing into a valence orbital is 8.48D-05 Largest valence mixing into a core orbital is 3.41D-04 Largest core mixing into a valence orbital is 7.83D-05 Range of M.O.s used for correlation: 6 62 NBasis= 62 NAE= 9 NBE= 7 NFC= 5 NFV= 0 NROrb= 57 NOA= 4 NOB= 2 NVA= 53 NVB= 55 Singles contribution to E2= -0.1208361298D-02 Leave Link 801 at Wed Mar 27 06:29:54 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 4 LenV= 33242259 LASXX= 88542 LTotXX= 88542 LenRXX= 183223 LTotAB= 94681 MaxLAS= 395352 LenRXY= 0 NonZer= 271765 LenScr= 786432 LnRSAI= 395352 LnScr1= 1179648 LExtra= 0 Total= 2544655 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 4. (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= 4 MOrb= 2 LenV= 33242259 LASXX= 46128 LTotXX= 46128 LenRXX= 88695 LTotAB= 42567 MaxLAS= 197676 LenRXY= 0 NonZer= 134823 LenScr= 720896 LnRSAI= 197676 LnScr1= 720896 LExtra= 0 Total= 1728163 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 2. (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 = 0.8190045829D-02 E2= -0.1415484674D-01 alpha-beta T2 = 0.3257637487D-01 E2= -0.7527610449D-01 beta-beta T2 = 0.5728809503D-03 E2= -0.1162186773D-02 ANorm= 0.1021008332D+01 E2 = -0.9180149931D-01 EUMP2 = -0.29011344694004D+03 (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 E(PUHF)= -0.29002164544D+03 E(PMP2)= -0.29011344694D+03 Leave Link 804 at Wed Mar 27 06:29:55 2019, MaxMem= 33554432 cpu: 1.1 (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=3855107. 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= 1953 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= 24 NAB= 8 NAA= 6 NBB= 1. DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. MP4(R+Q)= 0.19472036D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.0905104D-02 conv= 1.00D-05. RLE energy= -0.0898117051 E3= -0.17458950D-01 EROMP3= -0.29013090589D+03 E4(SDQ)= -0.34727432D-02 ROMP4(SDQ)= -0.29013437863D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.89766923E-01 E(Corr)= -290.11141236 NORM(A)= 0.10199272D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.7671287D-01 conv= 1.00D-05. RLE energy= -0.0920358729 DE(Corr)= -0.10686891 E(CORR)= -290.12851435 Delta=-1.71D-02 NORM(A)= 0.10211058D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.6097378D-01 conv= 1.00D-05. RLE energy= -0.1027660194 DE(Corr)= -0.10746037 E(CORR)= -290.12910581 Delta=-5.91D-04 NORM(A)= 0.10280354D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 8.2850576D-02 conv= 1.00D-05. RLE energy= -0.1153674483 DE(Corr)= -0.11055850 E(CORR)= -290.13220394 Delta=-3.10D-03 NORM(A)= 0.10392520D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.2186514D-02 conv= 1.00D-05. RLE energy= -0.1144744206 DE(Corr)= -0.11431518 E(CORR)= -290.13596063 Delta=-3.76D-03 NORM(A)= 0.10385925D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 4.4847950D-03 conv= 1.00D-05. RLE energy= -0.1139277585 DE(Corr)= -0.11408074 E(CORR)= -290.13572618 Delta= 2.34D-04 NORM(A)= 0.10381246D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 5.7230676D-04 conv= 1.00D-05. RLE energy= -0.1139430319 DE(Corr)= -0.11393287 E(CORR)= -290.13557832 Delta= 1.48D-04 NORM(A)= 0.10381473D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.9376938D-04 conv= 1.00D-05. RLE energy= -0.1139358077 DE(Corr)= -0.11393786 E(CORR)= -290.13558330 Delta=-4.98D-06 NORM(A)= 0.10381381D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 6.1512679D-05 conv= 1.00D-05. RLE energy= -0.1139359661 DE(Corr)= -0.11393581 E(CORR)= -290.13558125 Delta= 2.04D-06 NORM(A)= 0.10381384D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.6632650D-05 conv= 1.00D-05. RLE energy= -0.1139360469 DE(Corr)= -0.11393602 E(CORR)= -290.13558146 Delta=-2.02D-07 NORM(A)= 0.10381386D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 6.2511851D-06 conv= 1.00D-05. RLE energy= -0.1139360724 DE(Corr)= -0.11393605 E(CORR)= -290.13558149 Delta=-3.58D-08 NORM(A)= 0.10381387D+01 CI/CC converged in 11 iterations to DelEn=-3.58D-08 Conv= 1.00D-07 ErrA1= 6.25D-06 Conv= 1.00D-05 Largest amplitude= 4.87D-02 Time for triples= 22.25 seconds. T4(CCSD)= -0.32580599D-02 T5(CCSD)= 0.77479281D-04 CCSD(T)= -0.29013876207D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 06:32:01 2019, MaxMem= 33554432 cpu: 25.8 (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 (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) The electronic state is 3-B1. Alpha occ. eigenvalues -- -68.80075 -6.15034 -4.26167 -4.25807 -4.25024 Alpha occ. eigenvalues -- -0.72731 -0.51493 -0.39047 -0.30416 Alpha virt. eigenvalues -- 0.13713 0.14567 0.25077 0.29624 0.30948 Alpha virt. eigenvalues -- 0.31091 0.31375 0.33941 0.35900 0.43421 Alpha virt. eigenvalues -- 0.44349 0.59375 0.72667 0.86310 0.93928 Alpha virt. eigenvalues -- 0.94933 1.08512 1.13833 1.14770 1.16221 Alpha virt. eigenvalues -- 1.16365 1.17006 1.18679 1.28053 1.33472 Alpha virt. eigenvalues -- 1.41588 1.45288 1.49832 1.61653 1.66234 Alpha virt. eigenvalues -- 1.76885 2.38133 2.46963 2.60510 2.72977 Alpha virt. eigenvalues -- 3.18475 3.41546 3.48343 3.53291 3.60202 Alpha virt. eigenvalues -- 3.60851 3.78158 3.82197 3.84654 3.92631 Alpha virt. eigenvalues -- 4.17089 4.21007 4.22257 4.24588 4.34497 Alpha virt. eigenvalues -- 4.38344 4.94603 4.97214 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -68.80075 -6.15034 -4.26167 -4.25807 -4.25024 1 1 Si 1S 1.00207 -0.26723 0.00000 0.00022 0.00000 2 2S -0.00726 1.00378 0.00000 -0.00099 0.00000 3 3S 0.00058 -0.01232 0.00000 0.00001 0.00000 4 4S -0.00112 0.05052 0.00000 0.00036 0.00000 5 5S -0.00026 0.00326 0.00000 0.00063 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.92107 7 6PY 0.00000 0.00000 0.92107 0.00000 0.00000 8 6PZ 0.00001 0.00072 0.00000 0.92066 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00279 10 7PY 0.00000 0.00000 0.00170 0.00000 0.00000 11 7PZ 0.00003 0.00045 0.00000 0.00258 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.13256 13 8PY 0.00000 0.00000 0.13223 0.00000 0.00000 14 8PZ 0.00000 0.00037 0.00000 0.13309 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00008 16 9PY 0.00000 0.00000 -0.00043 0.00000 0.00000 17 9PZ 0.00003 -0.00023 0.00000 -0.00011 0.00000 18 10D 0 0.00000 -0.00001 0.00000 -0.00006 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00003 20 10D-1 0.00000 0.00000 0.00052 0.00000 0.00000 21 10D+2 0.00001 0.00024 0.00000 -0.00021 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00001 0.00018 0.00000 0.00039 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00032 25 11D-1 0.00000 0.00000 0.00079 0.00000 0.00000 26 11D+2 0.00002 0.00045 0.00000 -0.00013 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 -0.00001 -0.00014 0.00000 0.00011 0.00000 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00002 30 12F-1 0.00000 0.00000 -0.00005 0.00000 0.00000 31 12F+2 -0.00001 -0.00021 0.00000 0.00016 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 0.00010 34 12F-3 0.00000 0.00000 0.00026 0.00000 0.00000 35 2 H 1S -0.00001 0.00012 0.00084 -0.00056 0.00000 36 2S 0.00000 0.00148 0.00194 -0.00092 0.00000 37 3S 0.00006 -0.00054 0.00036 -0.00023 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00008 39 4PY -0.00001 -0.00005 -0.00025 0.00021 0.00000 40 4PZ 0.00000 0.00002 0.00021 -0.00004 0.00000 41 5PX 0.00000 0.00000 0.00000 0.00000 0.00021 42 5PY -0.00002 -0.00045 -0.00082 0.00044 0.00000 43 5PZ 0.00001 0.00033 0.00054 -0.00009 0.00000 44 6D 0 0.00000 -0.00001 0.00000 0.00008 0.00000 45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00006 46 6D-1 -0.00002 -0.00014 -0.00011 -0.00002 0.00000 47 6D+2 -0.00001 -0.00009 -0.00007 0.00006 0.00000 48 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00009 49 3 H 1S -0.00001 0.00012 -0.00084 -0.00056 0.00000 50 2S 0.00000 0.00148 -0.00194 -0.00092 0.00000 51 3S 0.00006 -0.00054 -0.00036 -0.00023 0.00000 52 4PX 0.00000 0.00000 0.00000 0.00000 0.00008 53 4PY 0.00001 0.00005 -0.00025 -0.00021 0.00000 54 4PZ 0.00000 0.00002 -0.00021 -0.00004 0.00000 55 5PX 0.00000 0.00000 0.00000 0.00000 0.00021 56 5PY 0.00002 0.00045 -0.00082 -0.00044 0.00000 57 5PZ 0.00001 0.00033 -0.00054 -0.00009 0.00000 58 6D 0 0.00000 -0.00001 0.00000 0.00008 0.00000 59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00006 60 6D-1 0.00002 0.00014 -0.00011 0.00002 0.00000 61 6D+2 -0.00001 -0.00009 0.00007 0.00006 0.00000 62 6D-2 0.00000 0.00000 0.00000 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0.00000 60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00001 61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 6D+2 0.00001 62 6D-2 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Si 1S 1.99997 0.99999 0.99998 0.00000 2 2S 1.94287 0.97219 0.97068 0.00151 3 3S 0.87003 0.51169 0.35834 0.15335 4 4S 0.13625 0.07541 0.06083 0.01458 5 5S 0.39085 0.26595 0.12491 0.14104 6 6PX 1.84216 0.92701 0.91516 0.01185 7 6PY 1.84534 0.92267 0.92267 0.00000 8 6PZ 1.84009 0.92421 0.91588 0.00833 9 7PX 0.49482 0.49425 0.00057 0.49368 10 7PY 0.56233 0.28117 0.28117 0.00000 11 7PZ 0.43549 0.39370 0.04179 0.35191 12 8PX 0.19295 0.10870 0.08425 0.02445 13 8PY 0.19334 0.09667 0.09667 0.00000 14 8PZ 0.18904 0.10254 0.08651 0.01603 15 9PX 0.45579 0.45579 0.00001 0.45578 16 9PY 0.19456 0.09728 0.09728 0.00000 17 9PZ 0.23747 0.22218 0.01530 0.20688 18 10D 0 0.00291 0.00254 0.00037 0.00217 19 10D+1 0.00262 0.00262 0.00000 0.00262 20 10D-1 0.04549 0.02274 0.02274 0.00000 21 10D+2 0.03126 0.02487 0.00640 0.01847 22 10D-2 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00161 0.00138 0.00023 0.00115 24 11D+1 0.00107 0.00107 0.00000 0.00107 25 11D-1 0.03613 0.01806 0.01806 0.00000 26 11D+2 0.02092 0.01471 0.00621 0.00850 27 11D-2 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00205 0.00116 0.00089 0.00027 29 12F+1 0.00001 0.00001 0.00000 0.00001 30 12F-1 0.00052 0.00026 0.00026 0.00000 31 12F+2 0.00544 0.00284 0.00259 0.00025 32 12F-2 0.00000 0.00000 0.00000 0.00000 33 12F+3 -0.00003 -0.00003 0.00000 -0.00003 34 12F-3 0.00397 0.00199 0.00199 0.00000 35 2 H 1S 0.22951 0.12062 0.10889 0.01173 36 2S 0.52752 0.27404 0.25349 0.02055 37 3S 0.23617 0.11978 0.11639 0.00339 38 4PX 0.00036 0.00036 0.00000 0.00036 39 4PY 0.00192 0.00097 0.00095 0.00002 40 4PZ 0.00079 0.00041 0.00037 0.00004 41 5PX 0.00477 0.00476 0.00001 0.00476 42 5PY 0.00563 0.00281 0.00281 0.00000 43 5PZ 0.00399 0.00299 0.00100 0.00199 44 6D 0 0.00005 0.00004 0.00001 0.00003 45 6D+1 0.00005 0.00005 0.00000 0.00005 46 6D-1 0.00026 0.00014 0.00012 0.00003 47 6D+2 0.00019 0.00010 0.00009 0.00001 48 6D-2 0.00012 0.00012 0.00000 0.00012 49 3 H 1S 0.22951 0.12062 0.10889 0.01173 50 2S 0.52752 0.27404 0.25349 0.02055 51 3S 0.23617 0.11978 0.11639 0.00339 52 4PX 0.00036 0.00036 0.00000 0.00036 53 4PY 0.00192 0.00097 0.00095 0.00002 54 4PZ 0.00079 0.00041 0.00037 0.00004 55 5PX 0.00477 0.00476 0.00001 0.00476 56 5PY 0.00563 0.00281 0.00281 0.00000 57 5PZ 0.00399 0.00299 0.00100 0.00199 58 6D 0 0.00005 0.00004 0.00001 0.00003 59 6D+1 0.00005 0.00005 0.00000 0.00005 60 6D-1 0.00026 0.00014 0.00012 0.00003 61 6D+2 0.00019 0.00010 0.00009 0.00001 62 6D-2 0.00012 0.00012 0.00000 0.00012 Condensed to atoms (all electrons): 1 2 3 1 Si 13.208702 0.384312 0.384312 2 H 0.384312 0.637433 -0.010408 3 H 0.384312 -0.010408 0.637433 Atomic-Atomic Spin Densities. 1 2 3 1 Si 1.961891 -0.024011 -0.024011 2 H -0.024011 0.059279 0.007796 3 H -0.024011 0.007796 0.059279 Mulliken charges and spin densities: 1 2 1 Si 0.022674 1.913870 2 H -0.011337 0.043065 3 H -0.011337 0.043065 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): = 50.2213 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1154 Tot= 0.1154 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.5924 YY= -15.3145 ZZ= -15.1090 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9205 YY= 0.3575 ZZ= 0.5630 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.6227 XYY= 0.0000 XXY= 0.0000 XXZ= -0.7847 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7100 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -33.1043 YYYY= -44.3161 ZZZZ= -32.6276 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.2492 XXZZ= -11.1116 YYZZ= -12.4288 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.017445816410D+01 E-N=-7.119976688247D+02 KE= 2.900087240737D+02 Symmetry A1 KE= 2.385771301311D+02 Symmetry A2 KE= 8.412372963465D-34 Symmetry B1 KE= 2.534194642638D+01 Symmetry B2 KE= 2.608964751616D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -68.800750 92.241649 2 (A1)--O -6.150341 13.245095 3 (B2)--O -4.261670 12.202841 4 (A1)--O -4.258072 12.194929 5 (B1)--O -4.250244 12.203300 6 (A1)--O -0.727310 1.049869 7 (B2)--O -0.514935 0.841983 8 (A1)--O -0.390467 1.114044 9 (B1)--O -0.304155 0.935347 10 (A1)--V 0.137130 0.609611 11 (B2)--V 0.145665 0.431849 12 (A1)--V 0.250769 0.627157 13 (B2)--V 0.296244 0.643324 14 (A2)--V 0.309476 0.582537 15 (A1)--V 0.310913 0.586658 16 (B1)--V 0.313753 0.583087 17 (A1)--V 0.339412 0.995643 18 (B1)--V 0.359004 1.062509 19 (B2)--V 0.434213 0.963034 20 (A1)--V 0.443494 0.924988 21 (A1)--V 0.593746 1.257135 22 (B2)--V 0.726671 1.376020 23 (B2)--V 0.863097 1.088479 24 (B1)--V 0.939283 1.200030 25 (A2)--V 0.949331 1.183836 26 (A1)--V 1.085124 1.440301 27 (B2)--V 1.138335 1.662798 28 (A1)--V 1.147696 1.696761 29 (A1)--V 1.162213 1.863614 30 (B1)--V 1.163651 1.938195 31 (A2)--V 1.170058 1.944042 32 (B1)--V 1.186792 1.537259 33 (A1)--V 1.280527 1.636015 34 (B2)--V 1.334718 1.782367 35 (A1)--V 1.415875 1.848408 36 (B1)--V 1.452884 1.806141 37 (A2)--V 1.498317 1.788908 38 (B2)--V 1.616534 1.935516 39 (A1)--V 1.662338 3.688352 40 (B2)--V 1.768851 3.118470 41 (A1)--V 2.381333 8.148200 42 (B1)--V 2.469631 8.731469 43 (B2)--V 2.605104 5.757080 44 (A1)--V 2.729772 4.718352 45 (B2)--V 3.184747 7.119076 46 (A1)--V 3.415463 6.935679 47 (A2)--V 3.483429 3.757193 48 (B2)--V 3.532912 3.828483 49 (A1)--V 3.602018 4.266913 50 (B1)--V 3.608507 3.899481 51 (A1)--V 3.781580 4.400809 52 (B1)--V 3.821966 4.270396 53 (A2)--V 3.846542 4.329170 54 (B2)--V 3.926307 4.472036 55 (B2)--V 4.170887 4.771196 56 (B1)--V 4.210070 4.661441 57 (A1)--V 4.222572 4.836238 58 (A2)--V 4.245877 4.687403 59 (B2)--V 4.344972 4.812928 60 (A1)--V 4.383443 5.030035 61 (B2)--V 4.946025 5.670967 62 (A1)--V 4.972139 5.748727 Total kinetic energy from orbitals= 2.920581152480D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Si(29) 1.05433 -468.50459 -167.17408 -156.27631 2 H(1) 0.01997 44.63585 15.92718 14.88892 3 H(1) 0.01997 44.63585 15.92718 14.88892 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.060055 -1.367833 0.307778 2 Atom -0.006835 0.012733 -0.005898 3 Atom -0.006835 0.012733 -0.005898 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.027923 3 Atom 0.000000 0.000000 0.027923 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.3678 145.105 51.777 48.402 0.0000 1.0000 0.0000 1 Si(29) Bbb 0.3078 -32.650 -11.650 -10.891 0.0000 0.0000 1.0000 Bcc 1.0601 -112.455 -40.127 -37.511 1.0000 0.0000 0.0000 Baa -0.0260 -13.882 -4.953 -4.631 0.0000 0.5846 0.8113 2 H(1) Bbb -0.0068 -3.647 -1.301 -1.216 1.0000 0.0000 0.0000 Bcc 0.0329 17.529 6.255 5.847 0.0000 0.8113 -0.5846 Baa -0.0260 -13.882 -4.953 -4.631 0.0000 -0.5846 0.8113 3 H(1) Bbb -0.0068 -3.647 -1.301 -1.216 1.0000 0.0000 0.0000 Bcc 0.0329 17.529 6.255 5.847 0.0000 0.8113 0.5846 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 06:32:02 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H2Si1(3)\LOOS\27-Mar-2019 \0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,3\Si\X,1,1.\H,1,1.486 56291,2,59.20730743\H,1,1.48656291,2,59.20730743,3,180.,0\\Version=ES6 4L-G09RevD.01\State=3-B1\HF=-290.0216454\MP2=-290.1134469\MP3=-290.130 9059\PUHF=-290.0216454\PMP2-0=-290.1134469\MP4SDQ=-290.1343786\CCSD=-2 90.1355815\CCSD(T)=-290.1387621\RMSD=1.420e-09\PG=C02V [C2(Si1),SGV(H2 )]\\@ The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 0 days 0 hours 0 minutes 28.8 seconds. File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 06:32:02 2019.