Entering Gaussian System, Link 0=g09 Input=SiH2_1A1.inp Output=SiH2_1A1.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193720.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193721. 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 06:28:03 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Si X 1 1. H 1 R 2 A H 1 R 2 A 3 180. 0 Variables: R 1.52562 A 45.67373 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 06:28:03 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 1.091384 0.000000 1.066015 3 1 0 -1.091384 0.000000 1.066015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Si 0.000000 2 H 1.525617 0.000000 3 H 1.525617 2.182768 0.000000 Stoichiometry H2Si 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 0.133252 2 1 0 0.000000 1.091384 -0.932763 3 1 0 0.000000 -1.091384 -0.932763 --------------------------------------------------------------------- Rotational constants (GHZ): 236.5318253 210.4974699 111.3782728 Leave Link 202 at Wed Mar 27 06:28:03 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 0.251809438826 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 0.251809438826 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 0.251809438826 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 0.251809438826 0.4387000000D+00 0.1000000000D+01 Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.251809438826 0.7944000000D-01 0.1000000000D+01 Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.251809438826 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 0.251809438826 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 0.251809438826 0.8561000000D+00 0.1000000000D+01 Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.251809438826 0.7889000000D-01 0.1000000000D+01 Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.251809438826 0.1590000000D+00 0.1000000000D+01 Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.251809438826 0.4810000000D+00 0.1000000000D+01 Atom Si1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.251809438826 0.3360000000D+00 0.1000000000D+01 Atom H2 Shell 13 S 3 bf 35 - 35 0.000000000000 2.062416893914 -1.762666071784 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 2.062416893914 -1.762666071784 0.3258000000D+00 0.1000000000D+01 Atom H2 Shell 15 S 1 bf 37 - 37 0.000000000000 2.062416893914 -1.762666071784 0.1027000000D+00 0.1000000000D+01 Atom H2 Shell 16 P 1 bf 38 - 40 0.000000000000 2.062416893914 -1.762666071784 0.1407000000D+01 0.1000000000D+01 Atom H2 Shell 17 P 1 bf 41 - 43 0.000000000000 2.062416893914 -1.762666071784 0.3880000000D+00 0.1000000000D+01 Atom H2 Shell 18 D 1 bf 44 - 48 0.000000000000 2.062416893914 -1.762666071784 0.1057000000D+01 0.1000000000D+01 Atom H3 Shell 19 S 3 bf 49 - 49 0.000000000000 -2.062416893914 -1.762666071784 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 -2.062416893914 -1.762666071784 0.3258000000D+00 0.1000000000D+01 Atom H3 Shell 21 S 1 bf 51 - 51 0.000000000000 -2.062416893914 -1.762666071784 0.1027000000D+00 0.1000000000D+01 Atom H3 Shell 22 P 1 bf 52 - 54 0.000000000000 -2.062416893914 -1.762666071784 0.1407000000D+01 0.1000000000D+01 Atom H3 Shell 23 P 1 bf 55 - 57 0.000000000000 -2.062416893914 -1.762666071784 0.3880000000D+00 0.1000000000D+01 Atom H3 Shell 24 D 1 bf 58 - 62 0.000000000000 -2.062416893914 -1.762666071784 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 8 alpha electrons 8 beta electrons nuclear repulsion energy 9.9545476203 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 06:28:03 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= 7.28D-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 06:28:03 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 06:28:03 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= -289.757133829949 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) Virtual (B1) (B2) (A1) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Leave Link 401 at Wed Mar 27 06:28:03 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=3934966. 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= -290.006526520222 DIIS: error= 5.71D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -290.006526520222 IErMin= 1 ErrMin= 5.71D-02 ErrMax= 5.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-02 BMatP= 7.16D-02 IDIUse=3 WtCom= 4.29D-01 WtEn= 5.71D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.361 Goal= None Shift= 0.000 GapD= 0.361 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.93D-03 MaxDP=6.51D-02 OVMax= 4.61D-02 Cycle 2 Pass 1 IDiag 1: E= -290.017917577949 Delta-E= -0.011391057728 Rises=F Damp=T DIIS: error= 2.77D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -290.017917577949 IErMin= 2 ErrMin= 2.77D-02 ErrMax= 2.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-02 BMatP= 7.16D-02 IDIUse=3 WtCom= 7.23D-01 WtEn= 2.77D-01 Coeff-Com: -0.940D+00 0.194D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.679D+00 0.168D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.66D-03 MaxDP=3.04D-02 DE=-1.14D-02 OVMax= 6.38D-03 Cycle 3 Pass 1 IDiag 1: E= -290.030114570818 Delta-E= -0.012196992868 Rises=F Damp=F DIIS: error= 9.50D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -290.030114570818 IErMin= 3 ErrMin= 9.50D-04 ErrMax= 9.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-05 BMatP= 1.73D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.50D-03 Coeff-Com: 0.123D+00-0.274D+00 0.115D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.122D+00-0.272D+00 0.115D+01 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=2.20D-04 MaxDP=5.27D-03 DE=-1.22D-02 OVMax= 3.73D-03 Cycle 4 Pass 1 IDiag 1: E= -290.030176686999 Delta-E= -0.000062116181 Rises=F Damp=F DIIS: error= 2.55D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -290.030176686999 IErMin= 4 ErrMin= 2.55D-04 ErrMax= 2.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-06 BMatP= 3.17D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03 Coeff-Com: -0.657D-02 0.188D-01-0.248D+00 0.124D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.655D-02 0.188D-01-0.248D+00 0.124D+01 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=5.93D-05 MaxDP=1.24D-03 DE=-6.21D-05 OVMax= 1.23D-03 Cycle 5 Pass 1 IDiag 1: E= -290.030181124522 Delta-E= -0.000004437523 Rises=F Damp=F DIIS: error= 5.93D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -290.030181124522 IErMin= 5 ErrMin= 5.93D-05 ErrMax= 5.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-08 BMatP= 1.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.468D-02 0.906D-02 0.549D-02-0.272D+00 0.126D+01 Coeff: -0.468D-02 0.906D-02 0.549D-02-0.272D+00 0.126D+01 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=1.66D-04 DE=-4.44D-06 OVMax= 3.31D-04 Cycle 6 Pass 1 IDiag 1: E= -290.030181352587 Delta-E= -0.000000228066 Rises=F Damp=F DIIS: error= 8.12D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -290.030181352587 IErMin= 6 ErrMin= 8.12D-06 ErrMax= 8.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-09 BMatP= 5.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-02-0.402D-02 0.482D-02 0.701D-01-0.477D+00 0.140D+01 Coeff: 0.199D-02-0.402D-02 0.482D-02 0.701D-01-0.477D+00 0.140D+01 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=2.65D-05 DE=-2.28D-07 OVMax= 5.70D-05 Cycle 7 Pass 1 IDiag 1: E= -290.030181359048 Delta-E= -0.000000006460 Rises=F Damp=F DIIS: error= 5.57D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -290.030181359048 IErMin= 7 ErrMin= 5.57D-07 ErrMax= 5.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 1.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-03 0.495D-03-0.729D-03-0.730D-02 0.563D-01-0.222D+00 Coeff-Com: 0.117D+01 Coeff: -0.244D-03 0.495D-03-0.729D-03-0.730D-02 0.563D-01-0.222D+00 Coeff: 0.117D+01 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=1.82D-07 MaxDP=2.97D-06 DE=-6.46D-09 OVMax= 3.84D-06 Cycle 8 Pass 1 IDiag 1: E= -290.030181359083 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 4.58D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -290.030181359083 IErMin= 8 ErrMin= 4.58D-08 ErrMax= 4.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-13 BMatP= 1.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.615D-05-0.127D-04 0.400D-04 0.582D-04-0.160D-02 0.130D-01 Coeff-Com: -0.179D+00 0.117D+01 Coeff: 0.615D-05-0.127D-04 0.400D-04 0.582D-04-0.160D-02 0.130D-01 Coeff: -0.179D+00 0.117D+01 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=2.23D-08 MaxDP=3.54D-07 DE=-3.48D-11 OVMax= 3.97D-07 Cycle 9 Pass 1 IDiag 1: E= -290.030181359083 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.06D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -290.030181359083 IErMin= 9 ErrMin= 1.06D-08 ErrMax= 1.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-15 BMatP= 1.46D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.333D-05-0.659D-05 0.395D-06 0.143D-03-0.656D-03 0.430D-03 Coeff-Com: 0.298D-01-0.290D+00 0.126D+01 Coeff: 0.333D-05-0.659D-05 0.395D-06 0.143D-03-0.656D-03 0.430D-03 Coeff: 0.298D-01-0.290D+00 0.126D+01 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=3.19D-09 MaxDP=7.81D-08 DE=-5.12D-13 OVMax= 9.25D-08 SCF Done: E(ROHF) = -290.030181359 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0001 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 2.900072592276D+02 PE=-7.116481858731D+02 EE= 1.216561976661D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Mar 27 06:28:04 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 = 0.0000 = 0.0000 S= 0.0000 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 3.58D-04 Largest core mixing into a valence orbital is 8.58D-05 Largest valence mixing into a core orbital is 3.58D-04 Largest core mixing into a valence orbital is 8.58D-05 Range of M.O.s used for correlation: 6 62 NBasis= 62 NAE= 8 NBE= 8 NFC= 5 NFV= 0 NROrb= 57 NOA= 3 NOB= 3 NVA= 54 NVB= 54 Singles contribution to E2= -0.2928611427D-15 Leave Link 801 at Wed Mar 27 06:28:05 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= 3 LenV= 33242641 LASXX= 68438 LTotXX= 68438 LenRXX= 141786 LTotAB= 73348 MaxLAS= 296514 LenRXY= 0 NonZer= 210224 LenScr= 720896 LnRSAI= 296514 LnScr1= 786432 LExtra= 0 Total= 1945628 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 3. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 3 LenV= 33242641 LASXX= 68438 LTotXX= 68438 LenRXX= 133804 LTotAB= 65366 MaxLAS= 296514 LenRXY= 0 NonZer= 202242 LenScr= 720896 LnRSAI= 296514 LnScr1= 786432 LExtra= 0 Total= 1937646 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 3. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3140618415D-02 E2= -0.5702041100D-02 alpha-beta T2 = 0.4859850620D-01 E2= -0.9794732589D-01 beta-beta T2 = 0.3140618415D-02 E2= -0.5702041100D-02 ANorm= 0.1027073387D+01 E2 = -0.1093514081D+00 EUMP2 = -0.29013953276718D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.29003018136D+03 E(PMP2)= -0.29013953277D+03 Leave Link 804 at Wed Mar 27 06:28:06 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= 9 NAA= 3 NBB= 3. DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. MP4(R+Q)= 0.24172402D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.7620456D-02 conv= 1.00D-05. RLE energy= -0.1066273695 E3= -0.21378772D-01 EROMP3= -0.29016091154D+03 E4(SDQ)= -0.44639244D-02 ROMP4(SDQ)= -0.29016537546D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.10655778 E(Corr)= -290.13673914 NORM(A)= 0.10254421D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 2.0292667D-01 conv= 1.00D-05. RLE energy= -0.1097840609 DE(Corr)= -0.12742641 E(CORR)= -290.15760777 Delta=-2.09D-02 NORM(A)= 0.10273082D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 1.8257169D-01 conv= 1.00D-05. RLE energy= -0.1222575929 DE(Corr)= -0.12831316 E(CORR)= -290.15849451 Delta=-8.87D-04 NORM(A)= 0.10365138D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 1.0041813D-01 conv= 1.00D-05. RLE energy= -0.1333395186 DE(Corr)= -0.13212421 E(CORR)= -290.16230557 Delta=-3.81D-03 NORM(A)= 0.10476253D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 2.4473219D-02 conv= 1.00D-05. RLE energy= -0.1351391645 DE(Corr)= -0.13572041 E(CORR)= -290.16590177 Delta=-3.60D-03 NORM(A)= 0.10499172D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 1.1747483D-02 conv= 1.00D-05. RLE energy= -0.1368195227 DE(Corr)= -0.13629301 E(CORR)= -290.16647437 Delta=-5.73D-04 NORM(A)= 0.10519074D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 9.9174786D-04 conv= 1.00D-05. RLE energy= -0.1368026388 DE(Corr)= -0.13681268 E(CORR)= -290.16699404 Delta=-5.20D-04 NORM(A)= 0.10518902D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 3.6508458D-04 conv= 1.00D-05. RLE energy= -0.1368091410 DE(Corr)= -0.13680485 E(CORR)= -290.16698621 Delta= 7.83D-06 NORM(A)= 0.10519057D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 1.0196393D-04 conv= 1.00D-05. RLE energy= -0.1368082843 DE(Corr)= -0.13680824 E(CORR)= -290.16698960 Delta=-3.39D-06 NORM(A)= 0.10519082D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 2.5373094D-05 conv= 1.00D-05. RLE energy= -0.1368081579 DE(Corr)= -0.13680827 E(CORR)= -290.16698962 Delta=-2.74D-08 NORM(A)= 0.10519079D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 9.5594283D-06 conv= 1.00D-05. RLE energy= -0.1368080496 DE(Corr)= -0.13680819 E(CORR)= -290.16698954 Delta= 8.08D-08 NORM(A)= 0.10519075D+01 CI/CC converged in 11 iterations to DelEn= 8.08D-08 Conv= 1.00D-07 ErrA1= 9.56D-06 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value ABAB 8 8 9 9 -0.102013D+00 Largest amplitude= 1.02D-01 Time for triples= 18.70 seconds. T4(CCSD)= -0.37935195D-02 T5(CCSD)= 0.85892452D-04 CCSD(T)= -0.29017069717D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 06:29:51 2019, MaxMem= 33554432 cpu: 21.9 (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 (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) Virtual (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -68.80206 -6.14725 -4.25004 -4.24856 -4.24794 Alpha occ. eigenvalues -- -0.67339 -0.45577 -0.33926 Alpha virt. eigenvalues -- 0.00776 0.14051 0.17787 0.28317 0.31238 Alpha virt. eigenvalues -- 0.34377 0.34909 0.35194 0.36362 0.39472 Alpha virt. eigenvalues -- 0.43774 0.48584 0.61812 0.68330 0.92230 Alpha virt. eigenvalues -- 0.97234 0.97837 1.01753 1.12915 1.16956 Alpha virt. eigenvalues -- 1.18372 1.18908 1.20301 1.21074 1.33182 Alpha virt. eigenvalues -- 1.34367 1.43214 1.49493 1.51070 1.56622 Alpha virt. eigenvalues -- 1.65061 1.78677 2.40734 2.47957 2.66682 Alpha virt. eigenvalues -- 2.69483 3.04072 3.48794 3.49600 3.53180 Alpha virt. eigenvalues -- 3.63823 3.65191 3.76297 3.81808 3.81836 Alpha virt. eigenvalues -- 3.99638 4.17914 4.21506 4.21842 4.25524 Alpha virt. eigenvalues -- 4.32922 4.41661 4.84857 5.08566 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B1)--O (B2)--O (A1)--O Eigenvalues -- -68.80206 -6.14725 -4.25004 -4.24856 -4.24794 1 1 Si 1S 1.00207 -0.26728 0.00000 0.00000 -0.00158 2 2S -0.00728 1.00423 0.00000 0.00000 0.00761 3 3S 0.00060 -0.01292 0.00000 0.00000 0.00093 4 4S -0.00110 0.04970 0.00000 0.00000 -0.00274 5 5S -0.00024 0.00302 0.00000 0.00000 -0.00004 6 6PX 0.00000 0.00000 0.91896 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.92140 0.00000 8 6PZ -0.00009 -0.00425 0.00000 0.00000 0.92227 9 7PX 0.00000 0.00000 0.00316 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00461 0.00000 11 7PZ -0.00005 0.00247 0.00000 0.00000 0.00393 12 8PX 0.00000 0.00000 0.13571 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.13165 0.00000 14 8PZ 0.00007 -0.00223 0.00000 0.00000 0.13027 15 9PX 0.00000 0.00000 0.00021 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 -0.00020 0.00000 17 9PZ 0.00005 -0.00041 0.00000 0.00000 -0.00021 18 10D 0 0.00000 0.00013 0.00000 0.00000 0.00069 19 10D+1 0.00000 0.00000 0.00073 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00027 0.00000 21 10D+2 0.00000 0.00004 0.00000 0.00000 0.00007 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 -0.00001 -0.00087 0.00000 0.00000 -0.00096 24 11D+1 0.00000 0.00000 -0.00080 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 -0.00130 0.00000 26 11D+2 0.00001 0.00108 0.00000 0.00000 0.00005 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00000 -0.00012 0.00000 0.00000 -0.00024 29 12F+1 0.00000 0.00000 -0.00028 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00021 0.00000 31 12F+2 0.00000 -0.00054 0.00000 0.00000 0.00004 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00027 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00008 0.00000 35 2 H 1S 0.00000 0.00000 0.00000 0.00078 -0.00070 36 2S -0.00003 0.00237 0.00000 -0.00017 -0.00043 37 3S 0.00006 -0.00054 0.00000 0.00007 -0.00008 38 4PX 0.00000 0.00000 0.00005 0.00000 0.00000 39 4PY 0.00000 -0.00002 0.00000 -0.00013 0.00019 40 4PZ 0.00000 0.00002 0.00000 0.00020 -0.00014 41 5PX 0.00000 0.00000 0.00029 0.00000 0.00000 42 5PY 0.00000 -0.00089 0.00000 0.00041 0.00008 43 5PZ 0.00000 0.00082 0.00000 -0.00025 0.00009 44 6D 0 0.00001 0.00003 0.00000 0.00000 -0.00003 45 6D+1 0.00000 0.00000 0.00003 0.00000 0.00000 46 6D-1 -0.00002 -0.00020 0.00000 0.00021 -0.00009 47 6D+2 -0.00001 -0.00015 0.00000 0.00012 -0.00006 48 6D-2 0.00000 0.00000 -0.00004 0.00000 0.00000 49 3 H 1S 0.00000 0.00000 0.00000 -0.00078 -0.00070 50 2S -0.00003 0.00237 0.00000 0.00017 -0.00043 51 3S 0.00006 -0.00054 0.00000 -0.00007 -0.00008 52 4PX 0.00000 0.00000 0.00005 0.00000 0.00000 53 4PY 0.00000 0.00002 0.00000 -0.00013 -0.00019 54 4PZ 0.00000 0.00002 0.00000 -0.00020 -0.00014 55 5PX 0.00000 0.00000 0.00029 0.00000 0.00000 56 5PY 0.00000 0.00089 0.00000 0.00041 -0.00008 57 5PZ 0.00000 0.00082 0.00000 0.00025 0.00009 58 6D 0 0.00001 0.00003 0.00000 0.00000 -0.00003 59 6D+1 0.00000 0.00000 0.00003 0.00000 0.00000 60 6D-1 0.00002 0.00020 0.00000 0.00021 0.00009 61 6D+2 -0.00001 -0.00015 0.00000 -0.00012 -0.00006 62 6D-2 0.00000 0.00000 0.00004 0.00000 0.00000 6 7 8 9 10 (A1)--O (B2)--O (A1)--O (B1)--V (B2)--V Eigenvalues -- -0.67339 -0.45577 -0.33926 0.00776 0.14051 1 1 Si 1S 0.05512 0.00000 0.03364 0.00000 0.00000 2 2S -0.21659 0.00000 -0.13671 0.00000 0.00000 3 3S 0.46136 0.00000 0.30099 0.00000 0.00000 4 4S 0.06413 0.00000 0.05697 0.00000 0.00000 5 5S 0.18274 0.00000 0.37351 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 -0.15917 0.00000 7 6PY 0.00000 -0.13774 0.00000 0.00000 -0.08951 8 6PZ 0.05100 0.00000 -0.15435 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.32637 0.00000 10 7PY 0.00000 0.34356 0.00000 0.00000 0.21066 11 7PZ -0.09839 0.00000 0.39295 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.04969 0.00000 13 8PY 0.00000 0.03586 0.00000 0.00000 0.03283 14 8PZ -0.01130 0.00000 0.04807 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.72987 0.00000 16 9PY 0.00000 0.14611 0.00000 0.00000 1.62343 17 9PZ -0.00974 0.00000 0.29342 0.00000 0.00000 18 10D 0 0.00939 0.00000 -0.01878 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 -0.01558 0.00000 20 10D-1 0.00000 -0.08213 0.00000 0.00000 -0.10271 21 10D+2 -0.01544 0.00000 0.03389 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00989 0.00000 -0.01637 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 -0.00091 0.00000 25 11D-1 0.00000 -0.08020 0.00000 0.00000 0.08027 26 11D+2 -0.02029 0.00000 0.02665 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00495 0.00000 -0.00906 0.00000 0.00000 29 12F+1 0.00000 0.00000 0.00000 -0.00605 0.00000 30 12F-1 0.00000 0.02093 0.00000 0.00000 0.01245 31 12F+2 0.01198 0.00000 -0.00683 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 0.00356 0.00000 34 12F-3 0.00000 -0.00521 0.00000 0.00000 -0.00886 35 2 H 1S 0.09717 0.13363 -0.07214 0.00000 -0.06179 36 2S 0.16018 0.21750 -0.13034 0.00000 -0.17054 37 3S 0.06808 0.15966 -0.11967 0.00000 -1.24802 38 4PX 0.00000 0.00000 0.00000 0.00540 0.00000 39 4PY -0.00543 -0.00262 0.00281 0.00000 -0.00323 40 4PZ 0.00456 0.00485 0.00056 0.00000 0.00982 41 5PX 0.00000 0.00000 0.00000 0.00548 0.00000 42 5PY -0.00974 0.00139 0.00466 0.00000 0.03999 43 5PZ 0.00856 0.00684 0.00301 0.00000 -0.04476 44 6D 0 0.00024 0.00078 0.00067 0.00000 0.00158 45 6D+1 0.00000 0.00000 0.00000 0.00099 0.00000 46 6D-1 -0.00251 -0.00053 0.00103 0.00000 0.00059 47 6D+2 -0.00115 0.00068 0.00074 0.00000 -0.00052 48 6D-2 0.00000 0.00000 0.00000 -0.00084 0.00000 49 3 H 1S 0.09717 -0.13363 -0.07214 0.00000 0.06179 50 2S 0.16018 -0.21750 -0.13034 0.00000 0.17054 51 3S 0.06808 -0.15966 -0.11967 0.00000 1.24802 52 4PX 0.00000 0.00000 0.00000 0.00540 0.00000 53 4PY 0.00543 -0.00262 -0.00281 0.00000 -0.00323 54 4PZ 0.00456 -0.00485 0.00056 0.00000 -0.00982 55 5PX 0.00000 0.00000 0.00000 0.00548 0.00000 56 5PY 0.00974 0.00139 -0.00466 0.00000 0.03999 57 5PZ 0.00856 -0.00684 0.00301 0.00000 0.04476 58 6D 0 0.00024 -0.00078 0.00067 0.00000 -0.00158 59 6D+1 0.00000 0.00000 0.00000 0.00099 0.00000 60 6D-1 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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 0.00000 62 6D-2 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 1.94563 0.97282 0.97282 0.00000 3 3S 1.03541 0.51771 0.51771 0.00000 4 4S 0.16465 0.08232 0.08232 0.00000 5 5S 0.55993 0.27996 0.27996 0.00000 6 6PX 1.82551 0.91275 0.91275 0.00000 7 6PY 1.84399 0.92199 0.92199 0.00000 8 6PZ 1.85036 0.92518 0.92518 0.00000 9 7PX 0.00131 0.00065 0.00065 0.00000 10 7PY 0.51649 0.25824 0.25824 0.00000 11 7PZ 0.67986 0.33993 0.33993 0.00000 12 8PX 0.17311 0.08656 0.08656 0.00000 13 8PY 0.18885 0.09442 0.09442 0.00000 14 8PZ 0.19969 0.09985 0.09985 0.00000 15 9PX 0.00003 0.00002 0.00002 0.00000 16 9PY 0.21700 0.10850 0.10850 0.00000 17 9PZ 0.47133 0.23566 0.23566 0.00000 18 10D 0 0.00497 0.00248 0.00248 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.07934 0.03967 0.03967 0.00000 21 10D+2 0.01527 0.00764 0.00764 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0.00012 0.00000 47 6D+2 0.00014 0.00007 0.00007 0.00000 48 6D-2 0.00000 0.00000 0.00000 0.00000 49 3 H 1S 0.23498 0.11749 0.11749 0.00000 50 2S 0.54761 0.27380 0.27380 0.00000 51 3S 0.27759 0.13879 0.13879 0.00000 52 4PX 0.00000 0.00000 0.00000 0.00000 53 4PY 0.00127 0.00064 0.00064 0.00000 54 4PZ 0.00139 0.00070 0.00070 0.00000 55 5PX 0.00002 0.00001 0.00001 0.00000 56 5PY 0.00556 0.00278 0.00278 0.00000 57 5PZ 0.00600 0.00300 0.00300 0.00000 58 6D 0 0.00011 0.00006 0.00006 0.00000 59 6D+1 0.00000 0.00000 0.00000 0.00000 60 6D-1 0.00024 0.00012 0.00012 0.00000 61 6D+2 0.00014 0.00007 0.00007 0.00000 62 6D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 3 1 Si 13.146632 0.351780 0.351780 2 H 0.351780 0.735360 -0.012235 3 H 0.351780 -0.012235 0.735360 Atomic-Atomic Spin Densities. 1 2 3 1 Si 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 Si 0.149808 0.000000 2 H -0.074904 0.000000 3 H -0.074904 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Si 0.000000 0.000000 Electronic spatial extent (au): = 50.8709 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2156 Tot= 0.2156 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.2742 YY= -16.4389 ZZ= -18.7156 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5354 YY= -0.6293 ZZ= -2.9060 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6208 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5785 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.3613 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.6143 YYYY= -44.1491 ZZZZ= -51.4990 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.0503 XXZZ= -11.4089 YYZZ= -15.9596 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.954547620303D+00 E-N=-7.116481858369D+02 KE= 2.900072592276D+02 Symmetry A1 KE= 2.396650040550D+02 Symmetry A2 KE= 2.708362175376D-34 Symmetry B1 KE= 2.432169876765D+01 Symmetry B2 KE= 2.602055640496D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -68.802056 92.242739 2 (A1)--O -6.147251 13.252896 3 (B1)--O -4.250038 12.160849 4 (B2)--O -4.248561 12.207329 5 (A1)--O -4.247943 12.225509 6 (A1)--O -0.673388 1.083166 7 (B2)--O -0.455772 0.802950 8 (A1)--O -0.339257 1.028192 9 (B1)--V 0.007757 0.648839 10 (B2)--V 0.140511 0.482510 11 (A1)--V 0.177866 0.617893 12 (A1)--V 0.283169 0.568964 13 (B2)--V 0.312380 0.659061 14 (A1)--V 0.343769 0.583863 15 (A2)--V 0.349094 0.577104 16 (B1)--V 0.351935 0.578292 17 (A1)--V 0.363617 1.029363 18 (B1)--V 0.394723 1.320401 19 (B2)--V 0.437738 0.996400 20 (A1)--V 0.485836 0.966051 21 (A1)--V 0.618117 1.345318 22 (B2)--V 0.683300 1.129557 23 (A2)--V 0.922303 1.133457 24 (B2)--V 0.972337 1.245889 25 (B1)--V 0.978368 1.226163 26 (A1)--V 1.017535 1.274258 27 (B2)--V 1.129154 1.601498 28 (A1)--V 1.169556 1.780403 29 (A2)--V 1.183717 1.968454 30 (B1)--V 1.189077 1.929717 31 (A1)--V 1.203008 1.942803 32 (B1)--V 1.210742 1.545576 33 (B2)--V 1.331824 1.733723 34 (A1)--V 1.343674 1.762181 35 (B1)--V 1.432135 1.776639 36 (B2)--V 1.494926 1.835712 37 (A2)--V 1.510697 1.789082 38 (A1)--V 1.566219 2.241093 39 (A1)--V 1.650609 3.063393 40 (B2)--V 1.786771 3.099638 41 (A1)--V 2.407341 7.884062 42 (B1)--V 2.479571 8.779618 43 (A1)--V 2.666819 4.920575 44 (B2)--V 2.694827 6.270597 45 (B2)--V 3.040724 6.420867 46 (A2)--V 3.487943 3.727417 47 (A1)--V 3.495998 5.445954 48 (B2)--V 3.531798 3.898397 49 (A1)--V 3.638231 5.934564 50 (B1)--V 3.651909 3.897586 51 (B2)--V 3.762972 4.101179 52 (A2)--V 3.818078 4.252581 53 (B1)--V 3.818363 4.264888 54 (A1)--V 3.996379 4.515350 55 (A1)--V 4.179145 4.937955 56 (A2)--V 4.215059 4.641558 57 (B2)--V 4.218421 4.713326 58 (B1)--V 4.255244 4.696798 59 (B2)--V 4.329217 4.968172 60 (A1)--V 4.416614 4.884320 61 (B2)--V 4.848574 5.455007 62 (A1)--V 5.085662 5.963664 Total kinetic energy from orbitals= 2.900072592276D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Si(29) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 06:29:51 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H2Si1\LOOS\27-Mar-2019\0\ \#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Si\X,1,1.\H,1,1.525616 61,2,45.67372696\H,1,1.52561661,2,45.67372696,3,180.,0\\Version=ES64L- G09RevD.01\State=1-A1\HF=-290.0301814\MP2=-290.1395328\MP3=-290.160911 5\PUHF=-290.0301814\PMP2-0=-290.1395328\MP4SDQ=-290.1653755\CCSD=-290. 1669895\CCSD(T)=-290.1706972\RMSD=3.194e-09\PG=C02V [C2(Si1),SGV(H2)]\ \@ The impersonal hand of government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 06:29:51 2019.