Entering Gaussian System, Link 0=g09 Input=SiH2_3B1.inp Output=SiH2_3B1.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-114477.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 114478. 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 19:43:40 2019, MaxMem= 13421772800 cpu: 2.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 Si X 1 1. H 1 R 2 A H 1 R 2 A 3 180. 0 Variables: R 1.48656 A 59.20731 NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 IAtWgt= 28 1 1 AtmWgt= 27.9769284 1.0078250 1.0078250 NucSpn= 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 AtZNuc= 14.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Apr 4 19:43:40 2019, MaxMem= 13421772800 cpu: 1.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.000000 2 1 0 1.276995 0.000000 0.761021 3 1 0 -1.276995 0.000000 0.761021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Si 0.000000 2 H 1.486563 0.000000 3 H 1.486563 2.553990 0.000000 Stoichiometry H2Si(3) Framework group C2V[C2(Si),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.095128 2 1 0 0.000000 1.276995 -0.665893 3 1 0 0.000000 -1.276995 -0.665893 --------------------------------------------------------------------- Rotational constants (GHZ): 464.1116460 153.7530245 115.4922311 Leave Link 202 at Thu Apr 4 19:43:41 2019, MaxMem= 13421772800 cpu: 0.3 (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 67 were deleted. AO basis set (Overlap normalization): Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.179765175726 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 0.179765175726 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 0.179765175726 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 0.179765175726 0.9243000000D-01 0.1000000000D+01 Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.179765175726 0.3320000000D-01 0.1000000000D+01 Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.179765175726 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 0.179765175726 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 0.179765175726 0.8768000000D-01 0.1000000000D+01 Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.179765175726 0.2500000000D-01 0.1000000000D+01 Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.179765175726 0.2750000000D+00 0.1000000000D+01 Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.179765175726 0.8230000000D-01 0.1000000000D+01 Atom H2 Shell 12 S 3 bf 28 - 28 0.000000000000 2.413170811704 -1.258356230081 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 0.000000000000 2.413170811704 -1.258356230081 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 14 S 1 bf 30 - 30 0.000000000000 2.413170811704 -1.258356230081 0.2974000000D-01 0.1000000000D+01 Atom H2 Shell 15 P 1 bf 31 - 33 0.000000000000 2.413170811704 -1.258356230081 0.7270000000D+00 0.1000000000D+01 Atom H2 Shell 16 P 1 bf 34 - 36 0.000000000000 2.413170811704 -1.258356230081 0.1410000000D+00 0.1000000000D+01 Atom H3 Shell 17 S 3 bf 37 - 37 0.000000000000 -2.413170811704 -1.258356230081 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 0.000000000000 -2.413170811704 -1.258356230081 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 19 S 1 bf 39 - 39 0.000000000000 -2.413170811704 -1.258356230081 0.2974000000D-01 0.1000000000D+01 Atom H3 Shell 20 P 1 bf 40 - 42 0.000000000000 -2.413170811704 -1.258356230081 0.7270000000D+00 0.1000000000D+01 Atom H3 Shell 21 P 1 bf 43 - 45 0.000000000000 -2.413170811704 -1.258356230081 0.1410000000D+00 0.1000000000D+01 There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 20 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 45 basis functions, 103 primitive gaussians, 47 cartesian basis functions 9 alpha electrons 7 beta electrons nuclear repulsion energy 10.1744581641 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Thu Apr 4 19:43:41 2019, MaxMem= 13421772800 cpu: 1.0 (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= 45 RedAO= T EigKep= 2.05D-03 NBF= 20 4 8 13 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 8 13 Leave Link 302 at Thu Apr 4 19:43:41 2019, MaxMem= 13421772800 cpu: 3.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 19:43:41 2019, MaxMem= 13421772800 cpu: 0.5 (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= -289.666178777826 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B2) The electronic state of the initial guess is 3-B1. Leave Link 401 at Thu Apr 4 19:43:41 2019, MaxMem= 13421772800 cpu: 3.8 (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=1419634. IVT= 26779 IEndB= 26779 NGot= 13421772800 MDV= 13421457157 LenX= 13421457157 LenY= 13421454507 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= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -289.987607620349 DIIS: error= 2.76D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -289.987607620349 IErMin= 1 ErrMin= 2.76D-02 ErrMax= 2.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-02 BMatP= 2.83D-02 IDIUse=3 WtCom= 7.24D-01 WtEn= 2.76D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 GapD= 0.155 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=6.37D-03 MaxDP=7.91D-02 OVMax= 9.49D-02 Cycle 2 Pass 1 IDiag 1: E= -289.996606169312 Delta-E= -0.008998548964 Rises=F Damp=T DIIS: error= 1.37D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -289.996606169312 IErMin= 2 ErrMin= 1.37D-02 ErrMax= 1.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-03 BMatP= 2.83D-02 IDIUse=3 WtCom= 8.63D-01 WtEn= 1.37D-01 Coeff-Com: -0.828D+00 0.183D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.715D+00 0.171D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=4.60D-03 MaxDP=6.24D-02 DE=-9.00D-03 OVMax= 9.20D-02 Cycle 3 Pass 1 IDiag 1: E= -290.005900322912 Delta-E= -0.009294153600 Rises=F Damp=F DIIS: error= 9.49D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -290.005900322912 IErMin= 3 ErrMin= 9.49D-03 ErrMax= 9.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-03 BMatP= 6.73D-03 IDIUse=3 WtCom= 9.05D-01 WtEn= 9.49D-02 Coeff-Com: -0.540D+00 0.104D+01 0.498D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.488D+00 0.943D+00 0.545D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=3.04D-03 MaxDP=7.41D-02 DE=-9.29D-03 OVMax= 6.24D-02 Cycle 4 Pass 1 IDiag 1: E= -290.009698832110 Delta-E= -0.003798509198 Rises=F Damp=F DIIS: error= 4.71D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -290.009698832110 IErMin= 4 ErrMin= 4.71D-03 ErrMax= 4.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-04 BMatP= 1.70D-03 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.71D-02 Coeff-Com: -0.370D+00 0.706D+00 0.175D+00 0.489D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.353D+00 0.673D+00 0.167D+00 0.513D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=5.01D-04 MaxDP=1.30D-02 DE=-3.80D-03 OVMax= 9.13D-03 Cycle 5 Pass 1 IDiag 1: E= -290.010013458477 Delta-E= -0.000314626367 Rises=F Damp=F DIIS: error= 3.66D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -290.010013458477 IErMin= 5 ErrMin= 3.66D-03 ErrMax= 3.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-04 BMatP= 2.72D-04 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.66D-02 Coeff-Com: 0.185D-01-0.386D-01-0.403D+00-0.101D+01 0.244D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.178D-01-0.372D-01-0.388D+00-0.977D+00 0.238D+01 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.56D-03 MaxDP=2.58D-02 DE=-3.15D-04 OVMax= 2.84D-02 Cycle 6 Pass 1 IDiag 1: E= -290.010577688037 Delta-E= -0.000564229561 Rises=F Damp=F DIIS: error= 2.63D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -290.010577688037 IErMin= 6 ErrMin= 2.63D-04 ErrMax= 2.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-06 BMatP= 1.76D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.63D-03 Coeff-Com: 0.998D-02-0.215D-01-0.221D-01-0.334D+00 0.464D+00 0.904D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.995D-02-0.215D-01-0.220D-01-0.333D+00 0.463D+00 0.904D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=6.74D-04 MaxDP=1.22D-02 DE=-5.64D-04 OVMax= 5.52D-03 Cycle 7 Pass 1 IDiag 1: E= -290.010587104501 Delta-E= -0.000009416464 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -290.010587104501 IErMin= 7 ErrMin= 1.04D-04 ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-07 BMatP= 3.82D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: 0.588D-04 0.303D-04 0.366D-01 0.456D-01-0.146D+00 0.224D+00 Coeff-Com: 0.839D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.588D-04 0.303D-04 0.366D-01 0.455D-01-0.146D+00 0.224D+00 Coeff: 0.840D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=2.96D-04 MaxDP=5.71D-03 DE=-9.42D-06 OVMax= 2.16D-03 Cycle 8 Pass 1 IDiag 1: E= -290.010588119018 Delta-E= -0.000001014516 Rises=F Damp=F DIIS: error= 4.04D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -290.010588119018 IErMin= 8 ErrMin= 4.04D-05 ErrMax= 4.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.81D-08 BMatP= 4.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.371D-03-0.322D-03 0.616D-02 0.357D-01-0.595D-01 0.402D-03 Coeff-Com: 0.283D+00 0.735D+00 Coeff: 0.371D-03-0.322D-03 0.616D-02 0.357D-01-0.595D-01 0.402D-03 Coeff: 0.283D+00 0.735D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.01D-04 MaxDP=1.91D-03 DE=-1.01D-06 OVMax= 7.25D-04 Cycle 9 Pass 1 IDiag 1: E= -290.010588283003 Delta-E= -0.000000163985 Rises=F Damp=F DIIS: error= 7.70D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -290.010588283003 IErMin= 9 ErrMin= 7.70D-06 ErrMax= 7.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-09 BMatP= 5.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.412D-04-0.884D-04-0.658D-03 0.419D-02-0.441D-02-0.132D-01 Coeff-Com: -0.151D-01 0.105D+00 0.924D+00 Coeff: 0.412D-04-0.884D-04-0.658D-03 0.419D-02-0.441D-02-0.132D-01 Coeff: -0.151D-01 0.105D+00 0.924D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.71D-05 MaxDP=3.29D-04 DE=-1.64D-07 OVMax= 1.26D-04 Cycle 10 Pass 1 IDiag 1: E= -290.010588288296 Delta-E= -0.000000005293 Rises=F Damp=F DIIS: error= 3.61D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -290.010588288296 IErMin=10 ErrMin= 3.61D-06 ErrMax= 3.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-10 BMatP= 1.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-04-0.631D-04-0.381D-03-0.962D-03 0.181D-02-0.389D-02 Coeff-Com: -0.240D-01-0.216D-01 0.245D+00 0.804D+00 Coeff: 0.158D-04-0.631D-04-0.381D-03-0.962D-03 0.181D-02-0.389D-02 Coeff: -0.240D-01-0.216D-01 0.245D+00 0.804D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=2.73D-06 MaxDP=4.60D-05 DE=-5.29D-09 OVMax= 4.71D-05 Cycle 11 Pass 1 IDiag 1: E= -290.010588288954 Delta-E= -0.000000000658 Rises=F Damp=F DIIS: error= 4.94D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -290.010588288954 IErMin=11 ErrMin= 4.94D-07 ErrMax= 4.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-12 BMatP= 2.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-04-0.347D-04-0.169D-06-0.159D-03 0.333D-03 0.315D-03 Coeff-Com: 0.178D-05-0.480D-02-0.426D-01 0.140D-01 0.103D+01 Coeff: 0.191D-04-0.347D-04-0.169D-06-0.159D-03 0.333D-03 0.315D-03 Coeff: 0.178D-05-0.480D-02-0.426D-01 0.140D-01 0.103D+01 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=3.19D-07 MaxDP=8.23D-06 DE=-6.58D-10 OVMax= 5.72D-06 Cycle 12 Pass 1 IDiag 1: E= -290.010588288978 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 1.54D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -290.010588288978 IErMin=12 ErrMin= 1.54D-07 ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-13 BMatP= 8.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.784D-05-0.138D-04 0.591D-05 0.314D-05 0.444D-04 0.245D-03 Coeff-Com: 0.868D-03-0.120D-04-0.150D-01-0.383D-01 0.135D+00 0.918D+00 Coeff: 0.784D-05-0.138D-04 0.591D-05 0.314D-05 0.444D-04 0.245D-03 Coeff: 0.868D-03-0.120D-04-0.150D-01-0.383D-01 0.135D+00 0.918D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.72D-07 MaxDP=4.78D-06 DE=-2.35D-11 OVMax= 1.38D-06 Cycle 13 Pass 1 IDiag 1: E= -290.010588288979 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.85D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -290.010588288979 IErMin=13 ErrMin= 5.85D-08 ErrMax= 5.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-14 BMatP= 7.71D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.370D-05-0.713D-05-0.572D-05 0.251D-05 0.203D-04 0.160D-04 Coeff-Com: 0.776D-04 0.314D-03 0.417D-03-0.683D-02-0.334D-01 0.107D+00 Coeff-Com: 0.932D+00 Coeff: 0.370D-05-0.713D-05-0.572D-05 0.251D-05 0.203D-04 0.160D-04 Coeff: 0.776D-04 0.314D-03 0.417D-03-0.683D-02-0.334D-01 0.107D+00 Coeff: 0.932D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=3.75D-08 MaxDP=8.33D-07 DE=-1.48D-12 OVMax= 3.24D-07 Cycle 14 Pass 1 IDiag 1: E= -290.010588288980 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.72D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -290.010588288980 IErMin=14 ErrMin= 2.72D-08 ErrMax= 2.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-14 BMatP= 6.43D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.683D-06-0.139D-05-0.182D-06 0.470D-05-0.692D-06-0.165D-04 Coeff-Com: -0.102D-04 0.769D-04 0.432D-03 0.571D-03-0.659D-02-0.316D-01 Coeff-Com: 0.552D-01 0.982D+00 Coeff: 0.683D-06-0.139D-05-0.182D-06 0.470D-05-0.692D-06-0.165D-04 Coeff: -0.102D-04 0.769D-04 0.432D-03 0.571D-03-0.659D-02-0.316D-01 Coeff: 0.552D-01 0.982D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=5.98D-09 MaxDP=1.17D-07 DE=-1.14D-13 OVMax= 2.00D-07 SCF Done: E(ROHF) = -290.010588289 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0001 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 KE= 2.899745688172D+02 PE=-7.118954492973D+02 EE= 1.217358340270D+02 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 Leave Link 502 at Thu Apr 4 19:43:42 2019, MaxMem= 13421772800 cpu: 11.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 ExpMin= 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 2.05D-04 Largest core mixing into a valence orbital is 9.47D-05 Largest valence mixing into a core orbital is 2.26D-04 Largest core mixing into a valence orbital is 8.99D-05 Range of M.O.s used for correlation: 6 45 NBasis= 45 NAE= 9 NBE= 7 NFC= 5 NFV= 0 NROrb= 40 NOA= 4 NOB= 2 NVA= 36 NVB= 38 **** Warning!!: The largest alpha MO coefficient is 0.11258053D+02 **** Warning!!: The largest beta MO coefficient is 0.11833878D+02 Singles contribution to E2= -0.1115920196D-02 Leave Link 801 at Thu Apr 4 19:43:42 2019, MaxMem= 13421772800 cpu: 4.1 (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= 13421555466 LASXX= 30213 LTotXX= 30213 LenRXX= 63640 LTotAB= 33427 MaxLAS= 134400 LenRXY= 0 NonZer= 93853 LenScr= 720896 LnRSAI= 134400 LnScr1= 720896 LExtra= 0 Total= 1639832 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= 2 LenV= 13421555466 LASXX= 16161 LTotXX= 16161 LenRXX= 30606 LTotAB= 14445 MaxLAS= 67200 LenRXY= 0 NonZer= 46767 LenScr= 720896 LnRSAI= 67200 LnScr1= 720896 LExtra= 0 Total= 1539598 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 Pass 1: I= 1 to 2. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7617416378D-02 E2= -0.1215375297D-01 alpha-beta T2 = 0.2982125152D-01 E2= -0.6320004428D-01 beta-beta T2 = 0.5353879473D-03 E2= -0.1023645003D-02 ANorm= 0.1019333956D+01 E2 = -0.7749336245D-01 EUMP2 = -0.29008808165143D+03 (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 E(PUHF)= -0.29001058829D+03 E(PMP2)= -0.29008808165D+03 Leave Link 804 at Thu Apr 4 19:43:42 2019, MaxMem= 13421772800 cpu: 4.0 (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=1360839. 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= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. MP4(R+Q)= 0.19404738D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.7643078D-02 conv= 1.00D-05. RLE energy= -0.0759485178 E3= -0.17844025D-01 EROMP3= -0.29010592568D+03 E4(SDQ)= -0.38650130D-02 ROMP4(SDQ)= -0.29010979069D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.75916541E-01 E(Corr)= -290.08650483 NORM(A)= 0.10184517D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.7947624D-01 conv= 1.00D-05. RLE energy= -0.0790524214 DE(Corr)= -0.93446382E-01 E(CORR)= -290.10403467 Delta=-1.75D-02 NORM(A)= 0.10200931D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.5767818D-01 conv= 1.00D-05. RLE energy= -0.0844553737 DE(Corr)= -0.94257189E-01 E(CORR)= -290.10484548 Delta=-8.11D-04 NORM(A)= 0.10234736D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.1804380D-01 conv= 1.00D-05. RLE energy= -0.1080869889 DE(Corr)= -0.95861412E-01 E(CORR)= -290.10644970 Delta=-1.60D-03 NORM(A)= 0.10439773D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 5.7295059D-02 conv= 1.00D-05. RLE energy= -0.1073708072 DE(Corr)= -0.10258262 E(CORR)= -290.11317091 Delta=-6.72D-03 NORM(A)= 0.10433494D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 5.1123699D-02 conv= 1.00D-05. RLE energy= -0.1003890136 DE(Corr)= -0.10238652 E(CORR)= -290.11297481 Delta= 1.96D-04 NORM(A)= 0.10365031D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.1834491D-03 conv= 1.00D-05. RLE energy= -0.1005489444 DE(Corr)= -0.10046381 E(CORR)= -290.11105210 Delta= 1.92D-03 NORM(A)= 0.10367167D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 4.2335076D-04 conv= 1.00D-05. RLE energy= -0.1005041821 DE(Corr)= -0.10051811 E(CORR)= -290.11110640 Delta=-5.43D-05 NORM(A)= 0.10366640D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 8.3002083D-05 conv= 1.00D-05. RLE energy= -0.1005028949 DE(Corr)= -0.10050367 E(CORR)= -290.11109196 Delta= 1.44D-05 NORM(A)= 0.10366615D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 2.8303806D-05 conv= 1.00D-05. RLE energy= -0.1005030190 DE(Corr)= -0.10050307 E(CORR)= -290.11109135 Delta= 6.03D-07 NORM(A)= 0.10366611D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.0705321D-05 conv= 1.00D-05. RLE energy= -0.1005031054 DE(Corr)= -0.10050305 E(CORR)= -290.11109134 Delta= 1.20D-08 NORM(A)= 0.10366612D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 3.9049454D-06 conv= 1.00D-05. RLE energy= -0.1005031077 DE(Corr)= -0.10050310 E(CORR)= -290.11109139 Delta=-4.71D-08 NORM(A)= 0.10366612D+01 CI/CC converged in 12 iterations to DelEn=-4.71D-08 Conv= 1.00D-07 ErrA1= 3.90D-06 Conv= 1.00D-05 Largest amplitude= 4.12D-02 Time for triples= 755.81 seconds. T4(CCSD)= -0.23121984D-02 T5(CCSD)= 0.55900683D-04 CCSD(T)= -0.29011334769D+03 Discarding MO integrals. Leave Link 913 at Thu Apr 4 19:44:21 2019, MaxMem= 13421772800 cpu: 898.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B2) The electronic state is 3-B1. Alpha occ. eigenvalues -- -68.80552 -6.15481 -4.26594 -4.26273 -4.25476 Alpha occ. eigenvalues -- -0.72913 -0.51475 -0.39008 -0.30373 Alpha virt. eigenvalues -- 0.04121 0.05972 0.06641 0.07610 0.08870 Alpha virt. eigenvalues -- 0.12590 0.16692 0.18048 0.19556 0.19644 Alpha virt. eigenvalues -- 0.19663 0.33681 0.35801 0.36470 0.38314 Alpha virt. eigenvalues -- 0.43812 0.45368 0.46350 0.51031 0.52118 Alpha virt. eigenvalues -- 0.57879 0.64453 0.67283 0.68794 0.69108 Alpha virt. eigenvalues -- 0.72539 0.92785 0.95693 1.15663 1.26840 Alpha virt. eigenvalues -- 1.84770 1.88927 1.94160 2.01550 2.11791 Alpha virt. eigenvalues -- 2.29286 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -68.80552 -6.15481 -4.26594 -4.26273 -4.25476 1 1 Si 1S 1.00085 -0.26467 0.00000 0.00009 0.00000 2 2S -0.00311 1.03330 0.00000 -0.00027 0.00000 3 3S 0.00074 0.03549 0.00000 0.00013 0.00000 4 4S -0.00041 -0.01702 0.00000 -0.01682 0.00000 5 5S 0.00061 0.01870 0.00000 0.00183 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.99462 7 6PY 0.00000 0.00000 0.99436 0.00000 0.00000 8 6PZ 0.00001 0.00060 0.00000 0.99432 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.01885 10 7PY 0.00000 0.00000 0.02007 0.00000 0.00000 11 7PZ -0.00006 -0.00105 0.00000 0.02045 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 -0.00387 13 8PY 0.00000 0.00000 0.00323 0.00000 0.00000 14 8PZ -0.00006 -0.00144 0.00000 0.00153 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00111 16 9PY 0.00000 0.00000 0.00173 0.00000 0.00000 17 9PZ -0.00008 -0.00234 0.00000 0.00035 0.00000 18 10D 0 -0.00001 -0.00013 0.00000 0.00024 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00013 20 10D-1 0.00000 0.00000 -0.00043 0.00000 0.00000 21 10D+2 -0.00006 -0.00081 0.00000 0.00082 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 -0.00017 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 -0.00156 0.00000 0.00000 26 11D+2 0.00000 -0.00016 0.00000 0.00119 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 H 1S -0.00005 -0.00033 0.00151 -0.00103 0.00000 29 2S -0.00011 -0.00183 -0.00696 0.00896 0.00000 30 3S -0.00022 -0.00669 -0.00241 -0.00027 0.00000 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00001 32 4PY 0.00004 0.00020 -0.00080 0.00045 0.00000 33 4PZ -0.00003 -0.00019 0.00049 -0.00021 0.00000 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00007 35 5PY 0.00007 0.00184 0.00284 -0.00354 0.00000 36 5PZ -0.00004 -0.00099 -0.00177 0.00163 0.00000 37 3 H 1S -0.00005 -0.00033 -0.00151 -0.00103 0.00000 38 2S -0.00011 -0.00183 0.00696 0.00896 0.00000 39 3S -0.00022 -0.00669 0.00241 -0.00027 0.00000 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00001 41 4PY -0.00004 -0.00020 -0.00080 -0.00045 0.00000 42 4PZ -0.00003 -0.00019 -0.00049 -0.00021 0.00000 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00007 44 5PY -0.00007 -0.00184 0.00284 0.00354 0.00000 45 5PZ -0.00004 -0.00099 0.00177 0.00163 0.00000 6 7 8 9 10 (A1)--O (B2)--O (A1)--O (B1)--O (A1)--V Eigenvalues -- -0.72913 -0.51475 -0.39008 -0.30373 0.04121 1 1 Si 1S 0.05184 0.00000 0.03604 0.00000 0.01505 2 2S -0.21069 0.00000 -0.14567 0.00000 -0.04611 3 3S 0.38487 0.00000 0.29689 0.00000 0.16046 4 4S 0.27155 0.00000 0.49150 0.00000 0.33440 5 5S -0.04269 0.00000 -0.02505 0.00000 3.81515 6 6PX 0.00000 0.00000 0.00000 -0.21562 0.00000 7 6PY 0.00000 -0.16254 0.00000 0.00000 0.00000 8 6PZ 0.06282 0.00000 -0.18036 0.00000 0.01007 9 7PX 0.00000 0.00000 0.00000 0.52967 0.00000 10 7PY 0.00000 0.34197 0.00000 0.00000 0.00000 11 7PZ -0.12529 0.00000 0.43576 0.00000 -0.03262 12 8PX 0.00000 0.00000 0.00000 0.56958 0.00000 13 8PY 0.00000 0.17345 0.00000 0.00000 0.00000 14 8PZ -0.06368 0.00000 0.32903 0.00000 -0.17164 15 9PX 0.00000 0.00000 0.00000 0.03242 0.00000 16 9PY 0.00000 -0.01162 0.00000 0.00000 0.00000 17 9PZ 0.00787 0.00000 0.00862 0.00000 -1.16776 18 10D 0 -0.00919 0.00000 0.03850 0.00000 0.00111 19 10D+1 0.00000 0.00000 0.00000 0.04168 0.00000 20 10D-1 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0.00000 -0.00002 0.00000 -0.00001 42 4PZ 0.00005 0.00000 -0.00001 0.00000 -0.00004 43 5PX 0.00000 0.00000 0.00000 -0.00003 0.00000 44 5PY -0.00023 0.00000 -0.00011 0.00000 -0.00001 45 5PZ -0.00002 0.00000 0.00000 0.00000 -0.00003 26 27 28 29 30 26 11D+2 0.00151 27 11D-2 0.00000 0.00000 28 2 H 1S 0.00150 0.00000 0.34332 29 2S 0.00140 0.00000 0.11640 0.09319 30 3S -0.00002 0.00000 0.00466 0.00419 0.00113 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PY -0.00003 0.00000 0.00000 0.00000 0.00000 33 4PZ -0.00001 0.00000 0.00000 0.00000 0.00000 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 5PY -0.00028 0.00000 0.00000 0.00000 0.00000 36 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 H 1S 0.00150 0.00000 -0.00020 -0.00251 -0.00019 38 2S 0.00140 0.00000 -0.00251 -0.00337 -0.00111 39 3S -0.00002 0.00000 -0.00019 -0.00111 0.00029 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4PY -0.00003 0.00000 0.00001 -0.00001 0.00001 42 4PZ -0.00001 0.00000 0.00000 0.00000 0.00000 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PY -0.00028 0.00000 0.00012 0.00076 -0.00007 45 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PX 0.00016 32 4PY 0.00000 0.00112 33 4PZ 0.00000 0.00000 0.00047 34 5PX 0.00002 0.00000 0.00000 0.00002 35 5PY 0.00000 0.00002 0.00000 0.00000 0.00045 36 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 H 1S 0.00000 0.00001 0.00000 0.00000 0.00012 38 2S 0.00000 -0.00001 0.00000 0.00000 0.00076 39 3S 0.00000 0.00001 0.00000 0.00000 -0.00007 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PY 0.00000 0.00000 0.00000 0.00000 0.00018 45 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 5PZ 0.00004 37 3 H 1S 0.00000 0.34332 38 2S 0.00000 0.11640 0.09319 39 3S 0.00000 0.00466 0.00419 0.00113 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00016 41 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4PZ 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4PY 0.00112 42 4PZ 0.00000 0.00047 43 5PX 0.00000 0.00000 0.00002 44 5PY 0.00002 0.00000 0.00000 0.00045 45 5PZ 0.00000 0.00000 0.00000 0.00000 0.00004 Gross orbital populations: Total Alpha Beta Spin 1 1 Si 1S 2.00007 1.00003 1.00004 -0.00001 2 2S 2.00231 1.00177 1.00054 0.00123 3 3S 0.75998 0.44547 0.31450 0.13097 4 4S 0.63097 0.41317 0.21780 0.19536 5 5S -0.05610 -0.03159 -0.02451 -0.00708 6 6PX 1.99180 0.99730 0.99450 0.00281 7 6PY 1.99267 0.99633 0.99633 0.00000 8 6PZ 1.99116 0.99663 0.99453 0.00211 9 7PX 0.45745 0.45163 0.00582 0.44582 10 7PY 0.51662 0.25831 0.25831 0.00000 11 7PZ 0.39977 0.35665 0.04313 0.31352 12 8PX 0.52226 0.52260 -0.00034 0.52295 13 8PY 0.27923 0.13962 0.13962 0.00000 14 8PZ 0.29298 0.27256 0.02042 0.25214 15 9PX 0.01627 0.01625 0.00002 0.01623 16 9PY -0.00898 -0.00449 -0.00449 0.00000 17 9PZ 0.00098 0.00217 -0.00119 0.00336 18 10D 0 0.00303 0.00267 0.00037 0.00230 19 10D+1 0.00210 0.00210 0.00000 0.00210 20 10D-1 0.06075 0.03038 0.03038 0.00000 21 10D+2 0.03449 0.02566 0.00884 0.01682 22 10D-2 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00121 0.00110 0.00011 0.00099 24 11D+1 0.00118 0.00118 0.00000 0.00118 25 11D-1 0.00923 0.00462 0.00462 0.00000 26 11D+2 0.00841 0.00799 0.00043 0.00756 27 11D-2 0.00000 0.00000 0.00000 0.00000 28 2 H 1S 0.70155 0.36626 0.33530 0.03096 29 2S 0.30950 0.15958 0.14992 0.00965 30 3S 0.02265 0.01196 0.01069 0.00127 31 4PX 0.00220 0.00220 0.00000 0.00220 32 4PY 0.00868 0.00438 0.00431 0.00007 33 4PZ 0.00399 0.00230 0.00169 0.00061 34 5PX 0.00227 0.00227 0.00000 0.00226 35 5PY -0.00502 -0.00345 -0.00157 -0.00188 36 5PZ -0.00076 -0.00054 -0.00022 -0.00032 37 3 H 1S 0.70155 0.36626 0.33530 0.03096 38 2S 0.30950 0.15958 0.14992 0.00965 39 3S 0.02265 0.01196 0.01069 0.00127 40 4PX 0.00220 0.00220 0.00000 0.00220 41 4PY 0.00868 0.00438 0.00431 0.00007 42 4PZ 0.00399 0.00230 0.00169 0.00061 43 5PX 0.00227 0.00227 0.00000 0.00226 44 5PY -0.00502 -0.00345 -0.00157 -0.00188 45 5PZ -0.00076 -0.00054 -0.00022 -0.00032 Condensed to atoms (all electrons): 1 2 3 1 Si 13.182504 0.363675 0.363675 2 H 0.363675 0.690470 -0.009072 3 H 0.363675 -0.009072 0.690470 Atomic-Atomic Spin Densities. 1 2 3 1 Si 1.976786 -0.033219 -0.033219 2 H -0.033219 0.068049 0.009996 3 H -0.033219 0.009996 0.068049 Mulliken charges and spin densities: 1 2 1 Si 0.090146 1.910348 2 H -0.045073 0.044826 3 H -0.045073 0.044826 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Si 0.000000 2.000000 Electronic spatial extent (au): = 50.4256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0590 Tot= 0.0590 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7998 YY= -15.3057 ZZ= -15.1852 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0363 YY= 0.4579 ZZ= 0.5784 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.9396 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9403 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.5588 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.7385 YYYY= -43.9932 ZZZZ= -33.0210 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.5378 XXZZ= -11.4588 YYZZ= -12.3728 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.017445816410D+01 E-N=-7.118954492961D+02 KE= 2.899745688172D+02 Symmetry A1 KE= 2.385843768855D+02 Symmetry A2 KE= 4.557962889751D-34 Symmetry B1 KE= 2.533894189206D+01 Symmetry B2 KE= 2.605125003969D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -68.805517 92.241590 2 (A1)--O -6.154809 13.246504 3 (B2)--O -4.265938 12.196077 4 (A1)--O -4.262735 12.195444 5 (B1)--O -4.254763 12.202547 6 (A1)--O -0.729133 1.049063 7 (B2)--O -0.514755 0.829548 8 (A1)--O -0.390078 1.119175 9 (B1)--O -0.303734 0.933848 10 (A1)--V 0.041215 0.114197 11 (B2)--V 0.059715 0.081707 12 (A1)--V 0.066411 0.103488 13 (B1)--V 0.076102 0.142078 14 (B2)--V 0.088696 0.142273 15 (A1)--V 0.125901 0.258279 16 (A1)--V 0.166925 0.624514 17 (B2)--V 0.180483 0.478911 18 (A2)--V 0.195557 0.299319 19 (A1)--V 0.196443 0.299709 20 (B1)--V 0.196628 0.300008 21 (A1)--V 0.336805 0.562190 22 (B2)--V 0.358014 0.577715 23 (A1)--V 0.364697 0.635996 24 (B2)--V 0.383140 0.652316 25 (B2)--V 0.438118 0.511762 26 (A2)--V 0.453682 0.541488 27 (B1)--V 0.463500 0.538673 28 (A1)--V 0.510311 0.785292 29 (B1)--V 0.521181 1.800984 30 (A1)--V 0.578786 1.488917 31 (B2)--V 0.644530 1.390018 32 (B1)--V 0.672828 1.107683 33 (A1)--V 0.687935 1.615416 34 (A2)--V 0.691084 1.104422 35 (A1)--V 0.725390 1.153279 36 (A1)--V 0.927851 1.829313 37 (B2)--V 0.956931 2.075702 38 (A1)--V 1.156632 1.872339 39 (B2)--V 1.268395 2.049573 40 (B2)--V 1.847702 2.215246 41 (B1)--V 1.889269 2.264098 42 (A2)--V 1.941600 2.295341 43 (A1)--V 2.015504 2.412698 44 (A1)--V 2.117907 2.891664 45 (B2)--V 2.292856 3.250912 Total kinetic energy from orbitals= 2.920275914601D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Si(29) 1.04144 -462.77771 -165.13059 -154.36603 2 H(1) 0.01797 40.16139 14.33058 13.39640 3 H(1) 0.01797 40.16139 14.33058 13.39640 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.052465 -1.376901 0.324437 2 Atom -0.006788 0.012137 -0.005349 3 Atom -0.006788 0.012137 -0.005349 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.027665 3 Atom 0.000000 0.000000 0.027665 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.3769 146.067 52.120 48.723 0.0000 1.0000 0.0000 1 Si(29) Bbb 0.3244 -34.418 -12.281 -11.480 0.0000 0.0000 1.0000 Bcc 1.0525 -111.650 -39.839 -37.242 1.0000 0.0000 0.0000 Baa -0.0256 -13.669 -4.878 -4.560 0.0000 0.5910 0.8066 2 H(1) Bbb -0.0068 -3.622 -1.292 -1.208 1.0000 0.0000 0.0000 Bcc 0.0324 17.291 6.170 5.768 0.0000 0.8066 -0.5910 Baa -0.0256 -13.669 -4.878 -4.560 0.0000 -0.5910 0.8066 3 H(1) Bbb -0.0068 -3.622 -1.292 -1.208 1.0000 0.0000 0.0000 Bcc 0.0324 17.291 6.170 5.768 0.0000 0.8066 0.5910 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Apr 4 19:44:21 2019, MaxMem= 13421772800 cpu: 6.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\H2Si1(3)\LOOS\04-Apr- 2019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,3\Si\X,1,1.\H ,1,1.48656291,2,59.20730743\H,1,1.48656291,2,59.20730743,3,180.,0\\Ver sion=ES64L-G09RevD.01\State=3-B1\HF=-290.0105883\MP2=-290.0880817\MP3= -290.1059257\PUHF=-290.0105883\PMP2-0=-290.0880817\MP4SDQ=-290.1097907 \CCSD=-290.1110914\CCSD(T)=-290.1133477\RMSD=5.979e-09\PG=C02V [C2(Si1 ),SGV(H2)]\\@ THE ATTENTION SPAN OF A COMPUTER IS AS LONG AS ITS EXTENSION CORD. Job cpu time: 0 days 0 hours 15 minutes 42.4 seconds. File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 19:44:21 2019.