Entering Gaussian System, Link 0=g09 Input=SiH4.inp Output=SiH4.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-115107.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 115108. 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 4-Apr-2019 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ----------------------------------------- #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Thu Apr 4 19:45:07 2019, MaxMem= 13421772800 cpu: 2.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Si H 1 R H 1 R 2 109.47122 H 1 R 2 109.47122 3 120. 0 H 1 R 2 109.47122 3 -120. 0 Variables: R 1.48242 3 tetrahedral angles replaced. NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. 3 tetrahedral angles replaced. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 IAtWgt= 28 1 1 1 1 AtmWgt= 27.9769284 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 14.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Apr 4 19:45:07 2019, MaxMem= 13421772800 cpu: 1.5 (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 0.000000 0.000000 1.482420 3 1 0 1.397639 0.000000 -0.494140 4 1 0 -0.698819 -1.210391 -0.494140 5 1 0 -0.698819 1.210391 -0.494140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.482420 0.000000 3 H 1.482420 2.420781 0.000000 4 H 1.482420 2.420781 2.420781 0.000000 5 H 1.482420 2.420781 2.420781 2.420781 0.000000 Stoichiometry H4Si Framework group TD[O(Si),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.000000 2 1 0 0.855876 0.855876 0.855876 3 1 0 -0.855876 -0.855876 0.855876 4 1 0 -0.855876 0.855876 -0.855876 5 1 0 0.855876 -0.855876 -0.855876 --------------------------------------------------------------------- Rotational constants (GHZ): 85.5698698 85.5698698 85.5698698 Leave Link 202 at Thu Apr 4 19:45:07 2019, MaxMem= 13421772800 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 10 primitive shells out of 81 were deleted. AO basis set (Overlap normalization): Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.7886000000D+05 0.2702091351D-03 0.1182000000D+05 0.2095396936D-02 0.2692000000D+04 0.1084122576D-01 0.7634000000D+03 0.4363783127D-01 0.2496000000D+03 0.1375247993D+00 0.9028000000D+02 0.3163244534D+00 0.3529000000D+02 0.4179629285D+00 0.1451000000D+02 0.2098882371D+00 0.4053000000D+01 0.1615411384D-01 Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.2692000000D+04 -0.6381459875D-04 0.7634000000D+03 -0.2017358541D-03 0.2496000000D+03 -0.3736158831D-02 0.9028000000D+02 -0.1629459583D-01 0.3529000000D+02 -0.8316291647D-01 0.1451000000D+02 -0.4542923975D-01 0.4053000000D+01 0.5166796286D+00 0.1482000000D+01 0.5842349871D+00 Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.2692000000D+04 -0.2564766326D-05 0.7634000000D+03 0.9059832756D-05 0.9028000000D+02 0.5287894452D-03 0.3529000000D+02 0.1972166806D-02 0.1451000000D+02 0.4312525404D-02 0.4053000000D+01 -0.6824649980D-01 0.1482000000D+01 -0.3481863201D+00 0.2517000000D+00 0.1169658641D+01 Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.9243000000D-01 0.1000000000D+01 Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.3320000000D-01 0.1000000000D+01 Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 0.3159000000D+03 0.3948866915D-02 0.7442000000D+02 0.3004244620D-01 0.2348000000D+02 0.1279721966D+00 0.8488000000D+01 0.3227405721D+00 0.3217000000D+01 0.4587505918D+00 0.1229000000D+01 0.2686619932D+00 Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 0.7442000000D+02 0.4294247736D-03 0.2348000000D+02 -0.1915009785D-02 0.8488000000D+01 0.1313176898D-02 0.3217000000D+01 -0.3749655624D-01 0.1229000000D+01 0.7285614267D-01 0.2964000000D+00 0.9672092266D+00 Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 0.8768000000D-01 0.1000000000D+01 Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 0.2500000000D-01 0.1000000000D+01 Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 0.2750000000D+00 0.1000000000D+01 Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 0.8230000000D-01 0.1000000000D+01 Atom H2 Shell 12 S 3 bf 28 - 28 1.617370308717 1.617370308717 1.617370308717 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H2 Shell 13 S 1 bf 29 - 29 1.617370308717 1.617370308717 1.617370308717 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 14 S 1 bf 30 - 30 1.617370308717 1.617370308717 1.617370308717 0.2974000000D-01 0.1000000000D+01 Atom H2 Shell 15 P 1 bf 31 - 33 1.617370308717 1.617370308717 1.617370308717 0.7270000000D+00 0.1000000000D+01 Atom H2 Shell 16 P 1 bf 34 - 36 1.617370308717 1.617370308717 1.617370308717 0.1410000000D+00 0.1000000000D+01 Atom H3 Shell 17 S 3 bf 37 - 37 -1.617370308717 -1.617370308717 1.617370308717 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H3 Shell 18 S 1 bf 38 - 38 -1.617370308717 -1.617370308717 1.617370308717 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 19 S 1 bf 39 - 39 -1.617370308717 -1.617370308717 1.617370308717 0.2974000000D-01 0.1000000000D+01 Atom H3 Shell 20 P 1 bf 40 - 42 -1.617370308717 -1.617370308717 1.617370308717 0.7270000000D+00 0.1000000000D+01 Atom H3 Shell 21 P 1 bf 43 - 45 -1.617370308717 -1.617370308717 1.617370308717 0.1410000000D+00 0.1000000000D+01 Atom H4 Shell 22 S 3 bf 46 - 46 -1.617370308717 1.617370308717 -1.617370308717 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H4 Shell 23 S 1 bf 47 - 47 -1.617370308717 1.617370308717 -1.617370308717 0.1220000000D+00 0.1000000000D+01 Atom H4 Shell 24 S 1 bf 48 - 48 -1.617370308717 1.617370308717 -1.617370308717 0.2974000000D-01 0.1000000000D+01 Atom H4 Shell 25 P 1 bf 49 - 51 -1.617370308717 1.617370308717 -1.617370308717 0.7270000000D+00 0.1000000000D+01 Atom H4 Shell 26 P 1 bf 52 - 54 -1.617370308717 1.617370308717 -1.617370308717 0.1410000000D+00 0.1000000000D+01 Atom H5 Shell 27 S 3 bf 55 - 55 1.617370308717 -1.617370308717 -1.617370308717 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H5 Shell 28 S 1 bf 56 - 56 1.617370308717 -1.617370308717 -1.617370308717 0.1220000000D+00 0.1000000000D+01 Atom H5 Shell 29 S 1 bf 57 - 57 1.617370308717 -1.617370308717 -1.617370308717 0.2974000000D-01 0.1000000000D+01 Atom H5 Shell 30 P 1 bf 58 - 60 1.617370308717 -1.617370308717 -1.617370308717 0.7270000000D+00 0.1000000000D+01 Atom H5 Shell 31 P 1 bf 61 - 63 1.617370308717 -1.617370308717 -1.617370308717 0.1410000000D+00 0.1000000000D+01 There are 20 symmetry adapted cartesian basis functions of A symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 15 symmetry adapted cartesian basis functions of B2 symmetry. There are 15 symmetry adapted cartesian basis functions of B3 symmetry. There are 18 symmetry adapted basis functions of A symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. There are 15 symmetry adapted basis functions of B3 symmetry. 63 basis functions, 125 primitive gaussians, 65 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.3018226145 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= 5 NActive= 5 NUniq= 2 SFac= 4.00D+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 Thu Apr 4 19:45:07 2019, MaxMem= 13421772800 cpu: 1.1 (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. One-electron integral symmetry used in STVInt NBasis= 63 RedAO= T EigKep= 3.80D-04 NBF= 18 15 15 15 NBsUse= 63 1.00D-06 EigRej= -1.00D+00 NBFU= 18 15 15 15 Leave Link 302 at Thu Apr 4 19:45:07 2019, MaxMem= 13421772800 cpu: 3.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 19:45:07 2019, MaxMem= 13421772800 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -291.018596019029 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Leave Link 401 at Thu Apr 4 19:45:07 2019, MaxMem= 13421772800 cpu: 4.7 (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=2941792. IVT= 34193 IEndB= 34193 NGot= 13421772800 MDV= 13420714183 LenX= 13420714183 LenY= 13420709517 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= 2016 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -291.218938207888 DIIS: error= 3.01D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -291.218938207888 IErMin= 1 ErrMin= 3.01D-02 ErrMax= 3.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-02 BMatP= 3.42D-02 IDIUse=3 WtCom= 6.99D-01 WtEn= 3.01D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.554 Goal= None Shift= 0.000 GapD= 0.554 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=7.81D-03 MaxDP=1.89D-01 OVMax= 4.44D-02 Cycle 2 Pass 1 IDiag 1: E= -291.242585940042 Delta-E= -0.023647732154 Rises=F Damp=F DIIS: error= 2.45D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -291.242585940042 IErMin= 2 ErrMin= 2.45D-03 ErrMax= 2.45D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-04 BMatP= 3.42D-02 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.45D-02 Coeff-Com: -0.576D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.562D-01 0.106D+01 Gap= 0.523 Goal= None Shift= 0.000 RMSDP=1.40D-03 MaxDP=3.20D-02 DE=-2.36D-02 OVMax= 8.24D-03 Cycle 3 Pass 1 IDiag 1: E= -291.243175301894 Delta-E= -0.000589361852 Rises=F Damp=F DIIS: error= 7.52D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -291.243175301894 IErMin= 3 ErrMin= 7.52D-04 ErrMax= 7.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-05 BMatP= 3.60D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.52D-03 Coeff-Com: 0.610D-02-0.194D+00 0.119D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.605D-02-0.193D+00 0.119D+01 Gap= 0.521 Goal= None Shift= 0.000 RMSDP=3.37D-04 MaxDP=7.68D-03 DE=-5.89D-04 OVMax= 2.91D-03 Cycle 4 Pass 1 IDiag 1: E= -291.243219043501 Delta-E= -0.000043741607 Rises=F Damp=F DIIS: error= 1.69D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -291.243219043501 IErMin= 4 ErrMin= 1.69D-04 ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-07 BMatP= 1.42D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 Coeff-Com: 0.440D-03-0.240D-01-0.812D-01 0.110D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.439D-03-0.240D-01-0.810D-01 0.110D+01 Gap= 0.522 Goal= None Shift= 0.000 RMSDP=4.80D-05 MaxDP=1.07D-03 DE=-4.37D-05 OVMax= 7.24D-04 Cycle 5 Pass 1 IDiag 1: E= -291.243221147403 Delta-E= -0.000002103902 Rises=F Damp=F DIIS: error= 2.69D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -291.243221147403 IErMin= 5 ErrMin= 2.69D-05 ErrMax= 2.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-08 BMatP= 6.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.871D-04 0.867D-02-0.201D-01-0.191D+00 0.120D+01 Coeff: -0.871D-04 0.867D-02-0.201D-01-0.191D+00 0.120D+01 Gap= 0.522 Goal= None Shift= 0.000 RMSDP=5.72D-06 MaxDP=6.83D-05 DE=-2.10D-06 OVMax= 1.40D-04 Cycle 6 Pass 1 IDiag 1: E= -291.243221212883 Delta-E= -0.000000065480 Rises=F Damp=F DIIS: error= 3.19D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -291.243221212883 IErMin= 6 ErrMin= 3.19D-06 ErrMax= 3.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-10 BMatP= 1.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.178D-04-0.173D-02 0.669D-02 0.222D-01-0.271D+00 0.124D+01 Coeff: 0.178D-04-0.173D-02 0.669D-02 0.222D-01-0.271D+00 0.124D+01 Gap= 0.522 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=2.64D-05 DE=-6.55D-08 OVMax= 1.48D-05 Cycle 7 Pass 1 IDiag 1: E= -291.243221213769 Delta-E= -0.000000000886 Rises=F Damp=F DIIS: error= 2.31D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -291.243221213769 IErMin= 7 ErrMin= 2.31D-07 ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-12 BMatP= 2.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.933D-06 0.170D-03-0.787D-03-0.134D-02 0.294D-01-0.195D+00 Coeff-Com: 0.117D+01 Coeff: -0.933D-06 0.170D-03-0.787D-03-0.134D-02 0.294D-01-0.195D+00 Coeff: 0.117D+01 Gap= 0.522 Goal= None Shift= 0.000 RMSDP=1.24D-07 MaxDP=1.59D-06 DE=-8.86D-10 OVMax= 1.09D-06 Cycle 8 Pass 1 IDiag 1: E= -291.243221213775 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.24D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -291.243221213775 IErMin= 8 ErrMin= 1.24D-08 ErrMax= 1.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-15 BMatP= 1.71D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-06-0.131D-04 0.710D-04 0.504D-05-0.210D-02 0.164D-01 Coeff-Com: -0.133D+00 0.112D+01 Coeff: 0.146D-06-0.131D-04 0.710D-04 0.504D-05-0.210D-02 0.164D-01 Coeff: -0.133D+00 0.112D+01 Gap= 0.522 Goal= None Shift= 0.000 RMSDP=7.19D-09 MaxDP=6.41D-08 DE=-6.37D-12 OVMax= 5.57D-08 SCF Done: E(ROHF) = -291.243221214 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0002 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 2.911756908893D+02 PE=-7.366220196004D+02 EE= 1.329012848828D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Thu Apr 4 19:45:08 2019, MaxMem= 13421772800 cpu: 11.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 24 NOp2=4 NOpUse= 24 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= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 2.04D-04 Largest core mixing into a valence orbital is 8.95D-05 Largest valence mixing into a core orbital is 2.04D-04 Largest core mixing into a valence orbital is 8.95D-05 Range of M.O.s used for correlation: 6 63 NBasis= 63 NAE= 9 NBE= 9 NFC= 5 NFV= 0 NROrb= 58 NOA= 4 NOB= 4 NVA= 54 NVB= 54 **** Warning!!: The largest alpha MO coefficient is 0.33054333D+02 **** Warning!!: The largest beta MO coefficient is 0.33054333D+02 Singles contribution to E2= -0.2379030351D-15 Leave Link 801 at Thu Apr 4 19:45:08 2019, MaxMem= 13421772800 cpu: 4.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 4 LenV= 13421510737 LASXX= 91455 LTotXX= 91455 LenRXX= 188173 LTotAB= 96718 MaxLAS= 218544 LenRXY= 0 NonZer= 279628 LenScr= 786432 LnRSAI= 218544 LnScr1= 720896 LExtra= 0 Total= 1914045 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 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= 4 LenV= 13421510737 LASXX= 91455 LTotXX= 91455 LenRXX= 175401 LTotAB= 83946 MaxLAS= 218544 LenRXY= 0 NonZer= 266856 LenScr= 786432 LnRSAI= 218544 LnScr1= 720896 LExtra= 0 Total= 1901273 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3331196884D-02 E2= -0.6378841507D-02 alpha-beta T2 = 0.4631913695D-01 E2= -0.1089669596D+00 beta-beta T2 = 0.3331196884D-02 E2= -0.6378841507D-02 ANorm= 0.1026148883D+01 E2 = -0.1217246426D+00 EUMP2 = -0.29136494585640D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.29124322121D+03 E(PMP2)= -0.29136494586D+03 Leave Link 804 at Thu Apr 4 19:45:08 2019, MaxMem= 13421772800 cpu: 5.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. 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=2860557. 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= 2016 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= 44 NAB= 16 NAA= 6 NBB= 6. DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. MP4(R+Q)= 0.27934204D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.6405399D-02 conv= 1.00D-05. RLE energy= -0.1195309390 E3= -0.25700240D-01 EROMP3= -0.29139064610D+03 E4(SDQ)= -0.50622406D-02 ROMP4(SDQ)= -0.29139570834D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.11949068 E(Corr)= -291.36271189 NORM(A)= 0.10250806D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.5784232D-01 conv= 1.00D-05. RLE energy= -0.1263490801 DE(Corr)= -0.14479261 E(CORR)= -291.38801383 Delta=-2.53D-02 NORM(A)= 0.10281450D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.0815615D-01 conv= 1.00D-05. RLE energy= -0.1322502371 DE(Corr)= -0.14645821 E(CORR)= -291.38967942 Delta=-1.67D-03 NORM(A)= 0.10312282D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.6269362D-01 conv= 1.00D-05. RLE energy= -0.1474955532 DE(Corr)= -0.14804603 E(CORR)= -291.39126724 Delta=-1.59D-03 NORM(A)= 0.10401384D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 4.6162368D-02 conv= 1.00D-05. RLE energy= -0.1565209059 DE(Corr)= -0.15198486 E(CORR)= -291.39520607 Delta=-3.94D-03 NORM(A)= 0.10461709D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.3198116D-02 conv= 1.00D-05. RLE energy= -0.1534635716 DE(Corr)= -0.15425806 E(CORR)= -291.39747927 Delta=-2.27D-03 NORM(A)= 0.10440904D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 4.7790037D-04 conv= 1.00D-05. RLE energy= -0.1535000117 DE(Corr)= -0.15349136 E(CORR)= -291.39671257 Delta= 7.67D-04 NORM(A)= 0.10441233D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 9.6700270D-05 conv= 1.00D-05. RLE energy= -0.1535034023 DE(Corr)= -0.15350194 E(CORR)= -291.39672315 Delta=-1.06D-05 NORM(A)= 0.10441266D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.6724840D-05 conv= 1.00D-05. RLE energy= -0.1535025396 DE(Corr)= -0.15350279 E(CORR)= -291.39672401 Delta=-8.54D-07 NORM(A)= 0.10441261D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 5.8117189D-06 conv= 1.00D-05. RLE energy= -0.1535025693 DE(Corr)= -0.15350257 E(CORR)= -291.39672378 Delta= 2.21D-07 NORM(A)= 0.10441261D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.8331240D-06 conv= 1.00D-05. RLE energy= -0.1535025674 DE(Corr)= -0.15350257 E(CORR)= -291.39672378 Delta= 1.46D-09 NORM(A)= 0.10441261D+01 CI/CC converged in 11 iterations to DelEn= 1.46D-09 Conv= 1.00D-07 ErrA1= 1.83D-06 Conv= 1.00D-05 Largest amplitude= 2.02D-02 Time for triples= 3130.08 seconds. T4(CCSD)= -0.29500382D-02 T5(CCSD)= 0.63679787D-04 CCSD(T)= -0.29139961014D+03 Discarding MO integrals. Leave Link 913 at Thu Apr 4 19:47:32 2019, MaxMem= 13421772800 cpu: 3319.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -68.78485 -6.13317 -4.23919 -4.23919 -4.23919 Alpha occ. eigenvalues -- -0.73259 -0.48457 -0.48457 -0.48457 Alpha virt. eigenvalues -- 0.03723 0.06085 0.06085 0.06085 0.09081 Alpha virt. eigenvalues -- 0.09081 0.09081 0.16643 0.19159 0.19159 Alpha virt. eigenvalues -- 0.19159 0.19978 0.19978 0.28985 0.36112 Alpha virt. eigenvalues -- 0.36112 0.36112 0.38129 0.38129 0.38129 Alpha virt. eigenvalues -- 0.44421 0.44421 0.44421 0.50181 0.50181 Alpha virt. eigenvalues -- 0.58114 0.58114 0.58114 0.61783 0.66062 Alpha virt. eigenvalues -- 0.66062 0.66062 0.74047 0.84486 0.84486 Alpha virt. eigenvalues -- 0.98612 0.98612 0.98612 1.09253 1.36380 Alpha virt. eigenvalues -- 1.36380 1.36380 1.78873 1.78873 1.78873 Alpha virt. eigenvalues -- 1.99802 1.99802 1.99802 2.14044 2.14044 Alpha virt. eigenvalues -- 2.15406 2.30456 2.30456 2.30456 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -68.78485 -6.13317 -4.23919 -4.23919 -4.23919 1 1 Si 1S 1.00084 -0.26459 0.00000 0.00000 0.00000 2 2S -0.00308 1.03327 0.00000 0.00000 0.00000 3 3S 0.00080 0.03703 0.00000 0.00000 0.00000 4 4S -0.00064 -0.00820 0.00000 0.00000 0.00000 5 5S 0.00092 0.02311 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 0.99424 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.99424 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.99424 9 7PX 0.00000 0.00000 0.02077 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.02077 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.02077 12 8PX 0.00000 0.00000 0.00646 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00646 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00646 15 9PX 0.00000 0.00000 0.00166 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00166 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00166 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00091 0.00000 20 10D-1 0.00000 0.00000 0.00091 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00091 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00210 0.00000 25 11D-1 0.00000 0.00000 0.00210 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00210 28 2 H 1S -0.00003 0.00000 0.00108 0.00108 0.00108 29 2S -0.00002 -0.00373 -0.00702 -0.00702 -0.00702 30 3S -0.00018 -0.00454 -0.00187 -0.00187 -0.00187 31 4PX 0.00003 0.00011 -0.00028 -0.00033 -0.00033 32 4PY 0.00003 0.00011 -0.00033 -0.00028 -0.00033 33 4PZ 0.00003 0.00011 -0.00033 -0.00033 -0.00028 34 5PX 0.00002 0.00136 0.00129 0.00187 0.00187 35 5PY 0.00002 0.00136 0.00187 0.00129 0.00187 36 5PZ 0.00002 0.00136 0.00187 0.00187 0.00129 37 3 H 1S -0.00003 0.00000 -0.00108 -0.00108 0.00108 38 2S -0.00002 -0.00373 0.00702 0.00702 -0.00702 39 3S -0.00018 -0.00454 0.00187 0.00187 -0.00187 40 4PX -0.00003 -0.00011 -0.00028 -0.00033 0.00033 41 4PY -0.00003 -0.00011 -0.00033 -0.00028 0.00033 42 4PZ 0.00003 0.00011 0.00033 0.00033 -0.00028 43 5PX -0.00002 -0.00136 0.00129 0.00187 -0.00187 44 5PY -0.00002 -0.00136 0.00187 0.00129 -0.00187 45 5PZ 0.00002 0.00136 -0.00187 -0.00187 0.00129 46 4 H 1S -0.00003 0.00000 -0.00108 0.00108 -0.00108 47 2S -0.00002 -0.00373 0.00702 -0.00702 0.00702 48 3S -0.00018 -0.00454 0.00187 -0.00187 0.00187 49 4PX -0.00003 -0.00011 -0.00028 0.00033 -0.00033 50 4PY 0.00003 0.00011 0.00033 -0.00028 0.00033 51 4PZ -0.00003 -0.00011 -0.00033 0.00033 -0.00028 52 5PX -0.00002 -0.00136 0.00129 -0.00187 0.00187 53 5PY 0.00002 0.00136 -0.00187 0.00129 -0.00187 54 5PZ -0.00002 -0.00136 0.00187 -0.00187 0.00129 55 5 H 1S -0.00003 0.00000 0.00108 -0.00108 -0.00108 56 2S -0.00002 -0.00373 -0.00702 0.00702 0.00702 57 3S -0.00018 -0.00454 -0.00187 0.00187 0.00187 58 4PX 0.00003 0.00011 -0.00028 0.00033 0.00033 59 4PY -0.00003 -0.00011 0.00033 -0.00028 -0.00033 60 4PZ -0.00003 -0.00011 0.00033 -0.00033 -0.00028 61 5PX 0.00002 0.00136 0.00129 -0.00187 -0.00187 62 5PY -0.00002 -0.00136 -0.00187 0.00129 0.00187 63 5PZ -0.00002 -0.00136 -0.00187 0.00187 0.00129 6 7 8 9 10 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--V Eigenvalues -- -0.73259 -0.48457 -0.48457 -0.48457 0.03723 1 1 Si 1S 0.05563 0.00000 0.00000 0.00000 0.01561 2 2S -0.22493 0.00000 0.00000 0.00000 -0.01908 3 3S 0.40742 0.00000 0.00000 0.00000 0.22517 4 4S 0.16380 0.00000 0.00000 0.00000 -0.99511 5 5S -0.01956 0.00000 0.00000 0.00000 5.44390 6 6PX 0.00000 -0.15937 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 -0.15937 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 -0.15937 0.00000 9 7PX 0.00000 0.33433 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.33433 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.33433 0.00000 12 8PX 0.00000 0.19797 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.19797 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.19797 0.00000 15 9PX 0.00000 -0.01201 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 -0.01201 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 -0.01201 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.09165 0.00000 0.00000 20 10D-1 0.00000 0.09165 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.09165 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.01873 0.00000 0.00000 25 11D-1 0.00000 0.01873 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.01873 0.00000 28 2 H 1S 0.17326 0.22308 0.22308 0.22308 0.00208 29 2S 0.07776 0.10961 0.10961 0.10961 0.13943 30 3S 0.00439 0.00897 0.00897 0.00897 -1.60927 31 4PX -0.00998 -0.00366 -0.00852 -0.00852 -0.00299 32 4PY -0.00998 -0.00852 -0.00366 -0.00852 -0.00299 33 4PZ -0.00998 -0.00852 -0.00852 -0.00366 -0.00299 34 5PX -0.00503 -0.00084 0.00202 0.00202 -0.03984 35 5PY -0.00503 0.00202 -0.00084 0.00202 -0.03984 36 5PZ -0.00503 0.00202 0.00202 -0.00084 -0.03984 37 3 H 1S 0.17326 -0.22308 -0.22308 0.22308 0.00208 38 2S 0.07776 -0.10961 -0.10961 0.10961 0.13943 39 3S 0.00439 -0.00897 -0.00897 0.00897 -1.60927 40 4PX 0.00998 -0.00366 -0.00852 0.00852 0.00299 41 4PY 0.00998 -0.00852 -0.00366 0.00852 0.00299 42 4PZ -0.00998 0.00852 0.00852 -0.00366 -0.00299 43 5PX 0.00503 -0.00084 0.00202 -0.00202 0.03984 44 5PY 0.00503 0.00202 -0.00084 -0.00202 0.03984 45 5PZ -0.00503 -0.00202 -0.00202 -0.00084 -0.03984 46 4 H 1S 0.17326 -0.22308 0.22308 -0.22308 0.00208 47 2S 0.07776 -0.10961 0.10961 -0.10961 0.13943 48 3S 0.00439 -0.00897 0.00897 -0.00897 -1.60927 49 4PX 0.00998 -0.00366 0.00852 -0.00852 0.00299 50 4PY -0.00998 0.00852 -0.00366 0.00852 -0.00299 51 4PZ 0.00998 -0.00852 0.00852 -0.00366 0.00299 52 5PX 0.00503 -0.00084 -0.00202 0.00202 0.03984 53 5PY -0.00503 -0.00202 -0.00084 -0.00202 -0.03984 54 5PZ 0.00503 0.00202 -0.00202 -0.00084 0.03984 55 5 H 1S 0.17326 0.22308 -0.22308 -0.22308 0.00208 56 2S 0.07776 0.10961 -0.10961 -0.10961 0.13943 57 3S 0.00439 0.00897 -0.00897 -0.00897 -1.60927 58 4PX -0.00998 -0.00366 0.00852 0.00852 -0.00299 59 4PY 0.00998 0.00852 -0.00366 -0.00852 0.00299 60 4PZ 0.00998 0.00852 -0.00852 -0.00366 0.00299 61 5PX -0.00503 -0.00084 -0.00202 -0.00202 -0.03984 62 5PY 0.00503 -0.00202 -0.00084 0.00202 0.03984 63 5PZ 0.00503 -0.00202 0.00202 -0.00084 0.03984 11 12 13 14 15 (T2)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.06085 0.06085 0.06085 0.09081 0.09081 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00807 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00807 0.00000 0.04869 8 6PZ 0.00807 0.00000 0.00000 0.04869 0.00000 9 7PX 0.00000 -0.02993 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 -0.02993 0.00000 -0.15107 11 7PZ -0.02993 0.00000 0.00000 -0.15107 0.00000 12 8PX 0.00000 -0.57062 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 -0.57062 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3S 0.00000 0.00001 -0.00042 -0.00055 -0.00006 40 4PX 0.00000 -0.00003 0.00001 0.00004 0.00000 41 4PY 0.00000 -0.00003 0.00001 0.00004 0.00000 42 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000 43 5PX 0.00000 0.00002 0.00019 0.00017 0.00001 44 5PY 0.00000 0.00002 0.00019 0.00017 0.00001 45 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 0.00171 -0.00025 -0.00195 -0.00042 47 2S 0.00000 0.00083 -0.00195 -0.00335 -0.00055 48 3S 0.00000 0.00001 -0.00042 -0.00055 -0.00006 49 4PX 0.00000 -0.00003 0.00001 0.00004 0.00000 50 4PY 0.00000 -0.00003 0.00000 0.00000 0.00000 51 4PZ 0.00000 0.00001 0.00001 0.00004 0.00000 52 5PX 0.00000 0.00002 0.00019 0.00017 0.00001 53 5PY 0.00000 0.00002 0.00000 0.00000 0.00000 54 5PZ 0.00000 0.00000 0.00019 0.00017 0.00001 55 5 H 1S 0.00000 0.00171 -0.00025 -0.00195 -0.00042 56 2S 0.00000 0.00083 -0.00195 -0.00335 -0.00055 57 3S 0.00000 0.00001 -0.00042 -0.00055 -0.00006 58 4PX 0.00000 -0.00003 0.00000 0.00000 0.00000 59 4PY 0.00000 -0.00003 0.00001 0.00004 0.00000 60 4PZ 0.00000 0.00001 0.00001 0.00004 0.00000 61 5PX 0.00000 0.00002 0.00000 0.00000 0.00000 62 5PY 0.00000 0.00002 0.00019 0.00017 0.00001 63 5PZ 0.00000 0.00000 0.00019 0.00017 0.00001 31 32 33 34 35 31 4PX 0.00052 32 4PY 0.00000 0.00052 33 4PZ 0.00000 0.00000 0.00052 34 5PX 0.00002 0.00000 0.00000 0.00009 35 5PY 0.00000 0.00002 0.00000 0.00000 0.00009 36 5PZ 0.00000 0.00000 0.00002 0.00000 0.00000 37 3 H 1S 0.00001 0.00001 0.00000 0.00019 0.00019 38 2S 0.00004 0.00004 0.00000 0.00017 0.00017 39 3S 0.00000 0.00000 0.00000 0.00001 0.00001 40 4PX 0.00000 0.00000 0.00000 0.00001 0.00001 41 4PY 0.00000 0.00000 0.00000 0.00001 0.00001 42 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PX 0.00001 0.00001 0.00000 0.00001 0.00002 44 5PY 0.00001 0.00001 0.00000 0.00002 0.00001 45 5PZ 0.00000 0.00000 0.00001 0.00000 0.00000 46 4 H 1S 0.00001 0.00000 0.00001 0.00019 0.00000 47 2S 0.00004 0.00000 0.00004 0.00017 0.00000 48 3S 0.00000 0.00000 0.00000 0.00001 0.00000 49 4PX 0.00000 0.00000 0.00000 0.00001 0.00000 50 4PY 0.00000 0.00000 0.00000 0.00000 0.00001 51 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000 52 5PX 0.00001 0.00000 0.00001 0.00001 0.00000 53 5PY 0.00000 0.00001 0.00000 0.00000 0.00001 54 5PZ 0.00001 0.00000 0.00001 0.00002 0.00000 55 5 H 1S 0.00000 0.00001 0.00001 0.00000 0.00019 56 2S 0.00000 0.00004 0.00004 0.00000 0.00017 57 3S 0.00000 0.00000 0.00000 0.00000 0.00001 58 4PX 0.00000 0.00000 0.00000 0.00001 0.00000 59 4PY 0.00000 0.00000 0.00000 0.00000 0.00001 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001 61 5PX 0.00001 0.00000 0.00000 0.00001 0.00000 62 5PY 0.00000 0.00001 0.00001 0.00000 0.00001 63 5PZ 0.00000 0.00001 0.00001 0.00000 0.00002 36 37 38 39 40 36 5PZ 0.00009 37 3 H 1S 0.00000 0.35863 38 2S 0.00000 0.11890 0.08451 39 3S 0.00000 0.00411 0.00474 0.00058 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00052 41 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4PZ 0.00001 0.00000 0.00000 0.00000 0.00000 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00002 44 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 5PZ 0.00001 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00019 -0.00025 -0.00195 -0.00042 0.00000 47 2S 0.00017 -0.00195 -0.00335 -0.00055 0.00000 48 3S 0.00001 -0.00042 -0.00055 -0.00006 0.00000 49 4PX 0.00001 0.00000 0.00000 0.00000 0.00000 50 4PY 0.00000 0.00001 0.00004 0.00000 0.00000 51 4PZ 0.00001 0.00001 0.00004 0.00000 0.00000 52 5PX 0.00002 0.00000 0.00000 0.00000 0.00001 53 5PY 0.00000 0.00019 0.00017 0.00001 0.00000 54 5PZ 0.00001 0.00019 0.00017 0.00001 0.00000 55 5 H 1S 0.00019 -0.00025 -0.00195 -0.00042 0.00001 56 2S 0.00017 -0.00195 -0.00335 -0.00055 0.00004 57 3S 0.00001 -0.00042 -0.00055 -0.00006 0.00000 58 4PX 0.00000 0.00001 0.00004 0.00000 0.00000 59 4PY 0.00001 0.00000 0.00000 0.00000 0.00000 60 4PZ 0.00001 0.00001 0.00004 0.00000 0.00000 61 5PX 0.00000 0.00019 0.00017 0.00001 0.00001 62 5PY 0.00002 0.00000 0.00000 0.00000 0.00000 63 5PZ 0.00001 0.00019 0.00017 0.00001 0.00001 41 42 43 44 45 41 4PY 0.00052 42 4PZ 0.00000 0.00052 43 5PX 0.00000 0.00000 0.00009 44 5PY 0.00002 0.00000 0.00000 0.00009 45 5PZ 0.00000 0.00002 0.00000 0.00000 0.00009 46 4 H 1S 0.00001 0.00001 0.00000 0.00019 0.00019 47 2S 0.00004 0.00004 0.00000 0.00017 0.00017 48 3S 0.00000 0.00000 0.00000 0.00001 0.00001 49 4PX 0.00000 0.00000 0.00001 0.00000 0.00000 50 4PY 0.00000 0.00000 0.00000 0.00001 0.00001 51 4PZ 0.00000 0.00000 0.00000 0.00001 0.00001 52 5PX 0.00000 0.00000 0.00001 0.00000 0.00000 53 5PY 0.00001 0.00001 0.00000 0.00001 0.00002 54 5PZ 0.00001 0.00001 0.00000 0.00002 0.00001 55 5 H 1S 0.00000 0.00001 0.00019 0.00000 0.00019 56 2S 0.00000 0.00004 0.00017 0.00000 0.00017 57 3S 0.00000 0.00000 0.00001 0.00000 0.00001 58 4PX 0.00000 0.00000 0.00001 0.00000 0.00001 59 4PY 0.00000 0.00000 0.00000 0.00001 0.00000 60 4PZ 0.00000 0.00000 0.00001 0.00000 0.00001 61 5PX 0.00000 0.00001 0.00001 0.00000 0.00002 62 5PY 0.00001 0.00000 0.00000 0.00001 0.00000 63 5PZ 0.00000 0.00001 0.00002 0.00000 0.00001 46 47 48 49 50 46 4 H 1S 0.35863 47 2S 0.11890 0.08451 48 3S 0.00411 0.00474 0.00058 49 4PX 0.00000 0.00000 0.00000 0.00052 50 4PY 0.00000 0.00000 0.00000 0.00000 0.00052 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PX 0.00000 0.00000 0.00000 0.00002 0.00000 53 5PY 0.00000 0.00000 0.00000 0.00000 0.00002 54 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 5 H 1S -0.00025 -0.00195 -0.00042 0.00001 0.00001 56 2S -0.00195 -0.00335 -0.00055 0.00004 0.00004 57 3S -0.00042 -0.00055 -0.00006 0.00000 0.00000 58 4PX 0.00001 0.00004 0.00000 0.00000 0.00000 59 4PY 0.00001 0.00004 0.00000 0.00000 0.00000 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5PX 0.00019 0.00017 0.00001 0.00001 0.00001 62 5PY 0.00019 0.00017 0.00001 0.00001 0.00001 63 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 4PZ 0.00052 52 5PX 0.00000 0.00009 53 5PY 0.00000 0.00000 0.00009 54 5PZ 0.00002 0.00000 0.00000 0.00009 55 5 H 1S 0.00000 0.00019 0.00019 0.00000 0.35863 56 2S 0.00000 0.00017 0.00017 0.00000 0.11890 57 3S 0.00000 0.00001 0.00001 0.00000 0.00411 58 4PX 0.00000 0.00001 0.00001 0.00000 0.00000 59 4PY 0.00000 0.00001 0.00001 0.00000 0.00000 60 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000 61 5PX 0.00000 0.00001 0.00002 0.00000 0.00000 62 5PY 0.00000 0.00002 0.00001 0.00000 0.00000 63 5PZ 0.00001 0.00000 0.00000 0.00001 0.00000 56 57 58 59 60 56 2S 0.08451 57 3S 0.00474 0.00058 58 4PX 0.00000 0.00000 0.00052 59 4PY 0.00000 0.00000 0.00000 0.00052 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00052 61 5PX 0.00000 0.00000 0.00002 0.00000 0.00000 62 5PY 0.00000 0.00000 0.00000 0.00002 0.00000 63 5PZ 0.00000 0.00000 0.00000 0.00000 0.00002 61 62 63 61 5PX 0.00009 62 5PY 0.00000 0.00009 63 5PZ 0.00000 0.00000 0.00009 Gross orbital populations: Total Alpha Beta Spin 1 1 Si 1S 2.00008 1.00004 1.00004 0.00000 2 2S 2.00230 1.00115 1.00115 0.00000 3 3S 0.72997 0.36499 0.36499 0.00000 4 4S 0.29204 0.14602 0.14602 0.00000 5 5S -0.02098 -0.01049 -0.01049 0.00000 6 6PX 1.99230 0.99615 0.99615 0.00000 7 6PY 1.99230 0.99615 0.99615 0.00000 8 6PZ 1.99230 0.99615 0.99615 0.00000 9 7PX 0.49592 0.24796 0.24796 0.00000 10 7PY 0.49592 0.24796 0.24796 0.00000 11 7PZ 0.49592 0.24796 0.24796 0.00000 12 8PX 0.31420 0.15710 0.15710 0.00000 13 8PY 0.31420 0.15710 0.15710 0.00000 14 8PZ 0.31420 0.15710 0.15710 0.00000 15 9PX -0.00919 -0.00460 -0.00460 0.00000 16 9PY -0.00919 -0.00460 -0.00460 0.00000 17 9PZ -0.00919 -0.00460 -0.00460 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.07382 0.03691 0.03691 0.00000 20 10D-1 0.07382 0.03691 0.03691 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.07382 0.03691 0.03691 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.01280 0.00640 0.00640 0.00000 25 11D-1 0.01280 0.00640 0.00640 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.01280 0.00640 0.00640 0.00000 28 2 H 1S 0.73080 0.36540 0.36540 0.00000 29 2S 0.33284 0.16642 0.16642 0.00000 30 3S 0.00991 0.00495 0.00495 0.00000 31 4PX 0.00419 0.00210 0.00210 0.00000 32 4PY 0.00419 0.00210 0.00210 0.00000 33 4PZ 0.00419 0.00210 0.00210 0.00000 34 5PX 0.00105 0.00052 0.00052 0.00000 35 5PY 0.00105 0.00052 0.00052 0.00000 36 5PZ 0.00105 0.00052 0.00052 0.00000 37 3 H 1S 0.73080 0.36540 0.36540 0.00000 38 2S 0.33284 0.16642 0.16642 0.00000 39 3S 0.00991 0.00495 0.00495 0.00000 40 4PX 0.00419 0.00210 0.00210 0.00000 41 4PY 0.00419 0.00210 0.00210 0.00000 42 4PZ 0.00419 0.00210 0.00210 0.00000 43 5PX 0.00105 0.00052 0.00052 0.00000 44 5PY 0.00105 0.00052 0.00052 0.00000 45 5PZ 0.00105 0.00052 0.00052 0.00000 46 4 H 1S 0.73080 0.36540 0.36540 0.00000 47 2S 0.33284 0.16642 0.16642 0.00000 48 3S 0.00991 0.00495 0.00495 0.00000 49 4PX 0.00419 0.00210 0.00210 0.00000 50 4PY 0.00419 0.00210 0.00210 0.00000 51 4PZ 0.00419 0.00210 0.00210 0.00000 52 5PX 0.00105 0.00052 0.00052 0.00000 53 5PY 0.00105 0.00052 0.00052 0.00000 54 5PZ 0.00105 0.00052 0.00052 0.00000 55 5 H 1S 0.73080 0.36540 0.36540 0.00000 56 2S 0.33284 0.16642 0.16642 0.00000 57 3S 0.00991 0.00495 0.00495 0.00000 58 4PX 0.00419 0.00210 0.00210 0.00000 59 4PY 0.00419 0.00210 0.00210 0.00000 60 4PZ 0.00419 0.00210 0.00210 0.00000 61 5PX 0.00105 0.00052 0.00052 0.00000 62 5PY 0.00105 0.00052 0.00052 0.00000 63 5PZ 0.00105 0.00052 0.00052 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 1 Si 11.997817 0.411281 0.411281 0.411281 0.411281 2 H 0.411281 0.701130 -0.007716 -0.007716 -0.007716 3 H 0.411281 -0.007716 0.701130 -0.007716 -0.007716 4 H 0.411281 -0.007716 -0.007716 0.701130 -0.007716 5 H 0.411281 -0.007716 -0.007716 -0.007716 0.701130 Atomic-Atomic Spin Densities. 1 2 3 4 5 1 Si 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 Si 0.357057 0.000000 2 H -0.089264 0.000000 3 H -0.089264 0.000000 4 H -0.089264 0.000000 5 H -0.089264 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): = 69.0026 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.8631 YY= -16.8631 ZZ= -16.8631 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 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= -1.4000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -43.5234 YYYY= -43.5234 ZZZZ= -43.5234 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -14.3201 XXZZ= -14.3201 YYZZ= -14.3201 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130182261446D+01 E-N=-7.366220196091D+02 KE= 2.911756908893D+02 Symmetry A KE= 2.130841505847D+02 Symmetry B1 KE= 2.603051343487D+01 Symmetry B2 KE= 2.603051343487D+01 Symmetry B3 KE= 2.603051343487D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -68.784852 92.240618 2 (A1)--O -6.133170 13.239671 3 (T2)--O -4.239189 12.193449 4 (T2)--O -4.239189 12.193449 5 (T2)--O -4.239189 12.193449 6 (A1)--O -0.732592 1.061785 7 (T2)--O -0.484566 0.821807 8 (T2)--O -0.484566 0.821807 9 (T2)--O -0.484566 0.821807 10 (A1)--V 0.037228 0.096105 11 (T2)--V 0.060848 0.082946 12 (T2)--V 0.060848 0.082946 13 (T2)--V 0.060848 0.082946 14 (T2)--V 0.090806 0.140247 15 (T2)--V 0.090806 0.140247 16 (T2)--V 0.090806 0.140247 17 (A1)--V 0.166431 0.441583 18 (T2)--V 0.191593 0.486188 19 (T2)--V 0.191593 0.486188 20 (T2)--V 0.191593 0.486188 21 (E)--V 0.199781 0.279599 22 (E)--V 0.199781 0.279599 23 (A1)--V 0.289847 0.822440 24 (T2)--V 0.361119 0.555179 25 (T2)--V 0.361119 0.555179 26 (T2)--V 0.361119 0.555179 27 (T2)--V 0.381293 0.620999 28 (T2)--V 0.381293 0.620999 29 (T2)--V 0.381293 0.620999 30 (T1)--V 0.444206 0.507224 31 (T1)--V 0.444206 0.507224 32 (T1)--V 0.444206 0.507224 33 (E)--V 0.501812 0.666243 34 (E)--V 0.501812 0.666243 35 (T2)--V 0.581142 0.626063 36 (T2)--V 0.581142 0.626063 37 (T2)--V 0.581142 0.626063 38 (A1)--V 0.617826 0.849881 39 (T2)--V 0.660616 1.420394 40 (T2)--V 0.660616 1.420394 41 (T2)--V 0.660616 1.420394 42 (A1)--V 0.740471 1.933518 43 (E)--V 0.844861 1.166190 44 (E)--V 0.844861 1.166190 45 (T2)--V 0.986122 2.129505 46 (T2)--V 0.986122 2.129505 47 (T2)--V 0.986122 2.129505 48 (A1)--V 1.092526 1.668827 49 (T2)--V 1.363797 2.132759 50 (T2)--V 1.363797 2.132759 51 (T2)--V 1.363797 2.132759 52 (T1)--V 1.788728 2.125086 53 (T1)--V 1.788728 2.125086 54 (T1)--V 1.788728 2.125086 55 (T2)--V 1.998023 2.347746 56 (T2)--V 1.998023 2.347746 57 (T2)--V 1.998023 2.347746 58 (E)--V 2.140444 2.477537 59 (E)--V 2.140444 2.477537 60 (A1)--V 2.154056 2.949194 61 (T2)--V 2.304556 3.249898 62 (T2)--V 2.304556 3.249898 63 (T2)--V 2.304556 3.249898 Total kinetic energy from orbitals= 2.911756908893D+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 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 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 4 Atom 0.000000 0.000000 0.000000 5 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 4 Atom 0.000000 0.000000 0.000000 5 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 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 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 5 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 Thu Apr 4 19:47:32 2019, MaxMem= 13421772800 cpu: 4.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\H4Si1\LOOS\04-Apr-201 9\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\Si\H,1,1.48241 986\H,1,1.48241986,2,109.47122063\H,1,1.48241986,2,109.47122063,3,120. ,0\H,1,1.48241986,2,109.47122063,3,-120.,0\\Version=ES64L-G09RevD.01\S tate=1-A1\HF=-291.2432212\MP2=-291.3649459\MP3=-291.3906461\PUHF=-291. 2432212\PMP2-0=-291.3649459\MP4SDQ=-291.3957083\CCSD=-291.3967238\CCSD (T)=-291.3996101\RMSD=7.192e-09\PG=TD [O(Si1),4C3(H1)]\\@ Make no judgements where you have no compassion. -- Anne McCaffrey Job cpu time: 0 days 0 hours 56 minutes 3.2 seconds. File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 19:47:33 2019.