Entering Gaussian System, Link 0=g09 Initial command: /global/apps/gaussian/09.d01/l1.exe "/global/work/lluisas/4092449.stallo-adm.uit.no/Gau-6584.inp" -scrdir="/global/work/lluisas/4092449.stallo-adm.uit.no/" Entering Link 1 = /global/apps/gaussian/09.d01/l1.exe PID= 6585. 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: EM64L-G09RevD.01 24-Apr-2013 2-Feb-2017 ****************************************** %LindaWorkers=cib5-12 %NProcShared=16 Will use up to 16 processors via shared memory. %chk=/home/lluisas/Hydrogenation/Amide/T100-P30/new/H2-tz.chk %mem=16000MB SetLPE: input flags="" SetLPE: new flags=" -nodelist 'cib5-12.ibnet'" Will use up to 1 processors via Linda. ---------------------------------------------------------------------- #p temperature=373.15 pressure=30 SCRF=(SMD,Solvent=TetraHydroFuran) M 06/6-311+G** scf=(maxcyc=400,XQC) int=ultrafine ---------------------------------------------------------------------- 1/38=1,112=373150,113=30000/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,70=32201,72=20,74=-54,75=-5/1,2,3; 4//1; 5/5=2,7=400,8=3,13=1,38=5,53=20/2,8; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Thu Feb 2 14:49:26 2017, MaxMem= 2097152000 cpu: 95.3 (Enter /global/apps/gaussian/09.d01/l101.exe) -------------------------------- Benchmark H H R B3LYP D3 singlet -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 0. 0.37132 H 0. 0. -0.37132 NAtoms= 2 NQM= 2 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 IAtWgt= 1 1 AtmWgt= 1.0078250 1.0078250 NucSpn= 1 1 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 Leave Link 101 at Thu Feb 2 14:49:27 2017, MaxMem= 2097152000 cpu: 16.8 (Enter /global/apps/gaussian/09.d01/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.371322 2 1 0 0.000000 0.000000 -0.371322 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.371322 2 1 0 0.000000 0.000000 -0.371322 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1818.4471990 1818.4471990 Leave Link 202 at Thu Feb 2 14:49:29 2017, MaxMem= 2097152000 cpu: 36.6 (Enter /global/apps/gaussian/09.d01/l301.exe) Standard basis: 6-311+G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 4 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 4 symmetry adapted cartesian basis functions of B1U symmetry. There are 1 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 4 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 4 symmetry adapted basis functions of B1U symmetry. There are 1 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 12 basis functions, 16 primitive gaussians, 12 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.7125583841 Hartrees. IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 2 NActive= 2 NUniq= 1 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 2. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 H 1 1.2000 1.000 0.000000 0.000000 0.371322 2 H 2 1.2000 1.000 0.000000 0.000000 -0.371322 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 2 GePol: Total number of spheres = 2 GePol: Number of exposed spheres = 2 (100.00%) GePol: Number of points = 170 GePol: Average weight of points = 0.14 GePol: Minimum weight of points = 0.47D-04 GePol: Maximum weight of points = 0.17992 GePol: Number of points with low weight = 8 GePol: Fraction of low-weight points (<1% of avg) = 4.71% GePol: Cavity surface area = 23.682 Ang**2 GePol: Cavity volume = 10.483 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = 0.0008717791 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 0.7134301632 Hartrees. Leave Link 301 at Thu Feb 2 14:49:39 2017, MaxMem= 2097152000 cpu: 143.0 (Enter /global/apps/gaussian/09.d01/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= 12 RedAO= T EigKep= 2.34D-02 NBF= 4 0 1 1 0 4 1 1 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 4 0 1 1 0 4 1 1 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 12 12 12 12 12 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Thu Feb 2 14:49:42 2017, MaxMem= 2097152000 cpu: 43.4 (Enter /global/apps/gaussian/09.d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Feb 2 14:49:43 2017, MaxMem= 2097152000 cpu: 8.3 (Enter /global/apps/gaussian/09.d01/l401.exe) ExpMin= 1.03D-01 ExpMax= 3.39D+01 ExpMxC= 3.39D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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= -1.18012902997664 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Leave Link 401 at Thu Feb 2 14:49:45 2017, MaxMem= 2097152000 cpu: 27.2 (Enter /global/apps/gaussian/09.d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in symmetry-blocked form, NReq=2887359. IVT= 20455 IEndB= 20455 NGot= 2097152000 MDV= 2097130109 LenX= 2097130109 LenY= 2097129227 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= 78 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: Inv3: Mode=1 IEnd= 86700. Iteration 1 A*A^-1 deviation from unit magnitude is 2.11D-15 for 5. Iteration 1 A*A^-1 deviation from orthogonality is 9.80D-16 for 140 82. Iteration 1 A^-1*A deviation from unit magnitude is 1.78D-15 for 3. Iteration 1 A^-1*A deviation from orthogonality is 3.97D-16 for 147 111. E= -1.16584571173469 DIIS: error= 2.44D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.16584571173469 IErMin= 1 ErrMin= 2.44D-02 ErrMax= 2.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-03 BMatP= 3.07D-03 IDIUse=3 WtCom= 7.56D-01 WtEn= 2.44D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.516 Goal= None Shift= 0.000 GapD= 0.516 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=3.39D-03 MaxDP=7.45D-03 OVMax= 5.25D-02 Cycle 2 Pass 1 IDiag 1: E= -1.16992520959110 Delta-E= -0.004079497856 Rises=F Damp=F DIIS: error= 4.13D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.16992520959110 IErMin= 2 ErrMin= 4.13D-03 ErrMax= 4.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-05 BMatP= 3.07D-03 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.13D-02 Coeff-Com: 0.144D+00 0.856D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.138D+00 0.862D+00 Gap= 0.507 Goal= None Shift= 0.000 RMSDP=5.35D-04 MaxDP=1.32D-03 DE=-4.08D-03 OVMax= 8.06D-03 Cycle 3 Pass 1 IDiag 1: E= -1.17005277738142 Delta-E= -0.000127567790 Rises=F Damp=F DIIS: error= 6.40D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.17005277738142 IErMin= 3 ErrMin= 6.40D-05 ErrMax= 6.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-08 BMatP= 8.72D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-01-0.833D-01 0.110D+01 Coeff: -0.172D-01-0.833D-01 0.110D+01 Gap= 0.507 Goal= None Shift= 0.000 RMSDP=8.25D-06 MaxDP=3.76D-05 DE=-1.28D-04 OVMax= 7.74D-05 Cycle 4 Pass 1 IDiag 1: E= -1.17005280539838 Delta-E= -0.000000028017 Rises=F Damp=F DIIS: error= 1.63D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.17005280539838 IErMin= 4 ErrMin= 1.63D-06 ErrMax= 1.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-11 BMatP= 3.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.814D-03-0.343D-02 0.708D-01 0.933D+00 Coeff: -0.814D-03-0.343D-02 0.708D-01 0.933D+00 Gap= 0.506 Goal= None Shift= 0.000 RMSDP=5.23D-07 MaxDP=2.23D-06 DE=-2.80D-08 OVMax= 4.98D-06 Cycle 5 Pass 1 IDiag 1: E= -1.17005280543829 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1.17005280543829 IErMin= 5 ErrMin= 1.72D-07 ErrMax= 1.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-13 BMatP= 1.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-05-0.859D-04-0.318D-02-0.168D+00 0.117D+01 Coeff: 0.258D-05-0.859D-04-0.318D-02-0.168D+00 0.117D+01 Gap= 0.506 Goal= None Shift= 0.000 RMSDP=3.22D-08 MaxDP=1.49D-07 DE=-3.99D-11 OVMax= 1.63D-07 Cycle 6 Pass 1 IDiag 1: E= -1.17005280543845 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.55D-11 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1.17005280543845 IErMin= 6 ErrMin= 8.55D-11 ErrMax= 8.55D-11 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-20 BMatP= 1.68D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.598D-12-0.290D-10 0.832D-06-0.537D-04 0.182D-03 0.100D+01 Coeff: -0.598D-12-0.290D-10 0.832D-06-0.537D-04 0.182D-03 0.100D+01 Gap= 0.506 Goal= None Shift= 0.000 RMSDP=2.86D-11 MaxDP=1.30D-10 DE=-1.57D-13 OVMax= 2.29D-10 Error on total polarization charges = 0.02407 SCF Done: E(RM06) = -1.17005280544 A.U. after 6 cycles NFock= 6 Conv=0.29D-10 -V/T= 2.0265 KE= 1.139852527175D+00 PE=-3.643151279122D+00 EE= 6.198157833177D-01 SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.55 (included in total energy above) Leave Link 502 at Thu Feb 2 14:49:53 2017, MaxMem= 2097152000 cpu: 124.1 (Enter /global/apps/gaussian/09.d01/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Feb 2 14:49:53 2017, MaxMem= 2097152000 cpu: 0.0 (Enter /global/apps/gaussian/09.d01/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -0.43147 Alpha virt. eigenvalues -- 0.07502 0.20136 0.49415 1.26365 1.26365 Alpha virt. eigenvalues -- 1.56046 1.84107 1.84107 1.98748 2.40588 Alpha virt. eigenvalues -- 3.97585 Condensed to atoms (all electrons): 1 2 1 H 0.586729 0.413271 2 H 0.413271 0.586729 Mulliken charges: 1 1 H 0.000000 2 H 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 Electronic spatial extent (au): = 5.1771 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= -2.0589 YY= -2.0589 ZZ= -1.5210 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1793 YY= -0.1793 ZZ= 0.3586 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2.0551 YYYY= -2.0551 ZZZZ= -2.9424 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.6850 XXZZ= -0.8485 YYZZ= -0.8485 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.134301631917D-01 E-N=-3.643151279021D+00 KE= 1.139852527175D+00 Symmetry AG KE= 1.139852527175D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 2.984851944910D-34 Symmetry B3G KE= 2.984851944910D-34 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 7.514116150887D-33 Symmetry B2U KE= 6.370254491266D-35 Symmetry B3U KE= 6.370254491266D-35 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Feb 2 14:49:53 2017, MaxMem= 2097152000 cpu: 2.3 (Enter /global/apps/gaussian/09.d01/l9999.exe) 1\1\GINC-C5-12\SP\RM06\6-311+G(d,p)\H2\LLUISAS\02-Feb-2017\0\\#p tempe rature=373.15 pressure=30 SCRF=(SMD,Solvent=TetraHydroFuran) M06/6-311 +G** scf=(maxcyc=400,XQC) int=ultrafine\\Benchmark H H R B3LYP D3 sing let\\0,1\H,0,0.,0.,0.371322\H,0,0.,0.,-0.371322\\Version=EM64L-G09RevD .01\State=1-SGG\HF=-1.1700528\RMSD=2.859e-11\Dipole=0.,0.,0.\Quadrupol e=-0.1333031,-0.1333031,0.2666061,0.,0.,0.\PG=D*H [C*(H1.H1)]\\@ THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 8 minutes 19.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 2 14:49:54 2017.