Entering Link 1 = C:\G09W\l1.exe PID= 3676. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 17-Jan-2013 ****************************************** %chk=H:\Documents\3rd yr comp part 1\PeterCrosbie_bh3_freq.chk ------------------------------------ # freq b3lyp/6-31g geom=connectivity ------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------- BH3 optimisation ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: B 0. 0. 0. H 0. 1.19349 0. H 1.03359 -0.59675 0. H -1.03359 -0.59675 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.193490 0.000000 3 1 0 1.033593 -0.596745 0.000000 4 1 0 -1.033593 -0.596745 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.193490 0.000000 3 H 1.193490 2.067185 0.000000 4 H 1.193490 2.067185 2.067185 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 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 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.193490 0.000000 3 1 0 1.033593 -0.596745 0.000000 4 1 0 -1.033593 -0.596745 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.6946690 234.6946690 117.3473345 Standard basis: 6-31G (6D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4187634084 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 4 2 NBsUse= 15 1.00D-06 NBFU= 9 0 4 2 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. 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. Keep R1 ints in memory in canonical form, NReq=917093. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6059593124 A.U. after 9 cycles Convg = 0.1749D-08 -V/T = 2.0063 Range of M.O.s used for correlation: 1 15 NBasis= 15 NAE= 4 NBE= 4 NFC= 0 NFV= 0 NROrb= 15 NOA= 4 NOB= 4 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=808725. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4. 9 vectors produced by pass 0 Test12= 4.89D-16 1.11D-08 XBig12= 8.53D+00 2.16D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 4.89D-16 1.11D-08 XBig12= 4.56D-02 1.21D-01. 6 vectors produced by pass 2 Test12= 4.89D-16 1.11D-08 XBig12= 9.34D-05 5.41D-03. 6 vectors produced by pass 3 Test12= 4.89D-16 1.11D-08 XBig12= 2.36D-07 2.86D-04. 3 vectors produced by pass 4 Test12= 4.89D-16 1.11D-08 XBig12= 2.05D-10 1.07D-05. 2 vectors produced by pass 5 Test12= 4.89D-16 1.11D-08 XBig12= 1.17D-14 5.55D-08. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 12.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.76609 -0.51531 -0.35299 -0.35299 Alpha virt. eigenvalues -- -0.06816 0.16635 0.17954 0.17954 0.38583 Alpha virt. eigenvalues -- 0.38583 0.44251 0.48802 0.95315 1.00895 Alpha virt. eigenvalues -- 1.00895 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.700562 0.401041 0.401041 0.401041 2 H 0.401041 0.684242 -0.026589 -0.026589 3 H 0.401041 -0.026589 0.684242 -0.026589 4 H 0.401041 -0.026589 -0.026589 0.684242 Mulliken atomic charges: 1 1 B 0.096314 2 H -0.032105 3 H -0.032105 4 H -0.032105 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 B 0.520986 2 H -0.173655 3 H -0.173660 4 H -0.173660 Sum of APT charges= 0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.000010 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00001 Electronic spatial extent (au): = 33.9995 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= -9.1036 YY= -9.1036 ZZ= -6.9980 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7019 YY= -0.7019 ZZ= 1.4038 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0049 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0049 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.7930 YYYY= -22.7930 ZZZZ= -6.5967 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5977 XXZZ= -5.0611 YYZZ= -5.0611 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.418763408437D+00 E-N=-7.551025095189D+01 KE= 2.643897402094D+01 Symmetry A1 KE= 2.498127789034D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 1.457696130598D+00 Symmetry B2 KE= 2.259508453961D-33 Exact polarizability: 15.783 0.000 15.783 0.000 0.000 7.395 Approx polarizability: 18.472 0.000 18.472 0.000 0.000 8.522 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.3355 -0.0330 -0.0046 28.9405 30.1703 30.1722 Low frequencies --- 1152.7700 1209.6407 1209.6430 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2" E' E' Frequencies -- 1152.7700 1209.6407 1209.6430 Red. masses -- 1.2531 1.1081 1.1081 Frc consts -- 0.9811 0.9553 0.9553 IR Inten -- 93.2301 13.2815 13.2847 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 0.00 0.10 0.00 -0.10 0.00 0.00 2 1 0.00 0.00 -0.57 0.00 0.08 0.00 0.81 0.00 0.00 3 1 0.00 0.00 -0.57 -0.38 -0.59 0.00 0.14 0.38 0.00 4 1 0.00 0.00 -0.57 0.38 -0.59 0.00 0.14 -0.38 0.00 4 5 6 A1' E' E' Frequencies -- 2576.4019 2714.6752 2714.6758 Red. masses -- 1.0078 1.1263 1.1263 Frc consts -- 3.9415 4.8906 4.8906 IR Inten -- 0.0000 135.5534 135.5404 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.11 0.00 2 1 0.00 0.58 0.00 0.02 0.00 0.00 0.00 -0.81 0.00 3 1 0.50 -0.29 0.00 -0.60 0.36 0.00 0.36 -0.19 0.00 4 1 -0.50 -0.29 0.00 -0.60 -0.36 0.00 -0.36 -0.19 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 14.03278 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7.68974 7.68974 15.37948 X -0.49270 0.87020 0.00000 Y 0.87020 0.49270 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 11.26355 11.26355 5.63178 Rotational constants (GHZ): 234.69467 234.69467 117.34733 Zero-point vibrational energy 69250.7 (Joules/Mol) 16.55131 (Kcal/Mol) Vibrational temperatures: 1658.58 1740.40 1740.40 3706.86 3905.81 (Kelvin) 3905.81 Zero-point correction= 0.026376 (Hartree/Particle) Thermal correction to Energy= 0.029261 Thermal correction to Enthalpy= 0.030206 Thermal correction to Gibbs Free Energy= 0.008822 Sum of electronic and zero-point Energies= -26.579583 Sum of electronic and thermal Energies= -26.576698 Sum of electronic and thermal Enthalpies= -26.575754 Sum of electronic and thermal Free Energies= -26.597138 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.362 6.599 45.006 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 11.012 Vibrational 16.584 0.638 0.130 Q Log10(Q) Ln(Q) Total Bot 0.875553D-04 -4.057718 -9.343240 Total V=0 0.118702D+09 8.074459 18.592129 Vib (Bot) 0.744790D-12 -12.127966 -27.925674 Vib (V=0) 0.100974D+01 0.004210 0.009695 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.568955D+02 1.755078 4.041216 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 1 0.000000000 -0.000068461 0.000000000 3 1 -0.000059289 0.000034230 0.000000000 4 1 0.000059289 0.000034230 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068461 RMS 0.000034230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.41638 Y1 0.00000 0.41638 Z1 0.00000 0.00000 0.11928 X2 -0.03931 0.00000 0.00000 0.03328 Y2 0.00000 -0.23827 0.00000 0.00000 0.25029 Z2 0.00000 0.00000 -0.03976 0.00000 0.00000 X3 -0.18853 0.08615 0.00000 0.00302 -0.00181 Y3 0.08615 -0.08905 0.00000 0.01745 -0.00601 Z3 0.00000 0.00000 -0.03976 0.00000 0.00000 X4 -0.18853 -0.08615 0.00000 0.00302 0.00181 Y4 -0.08615 -0.08905 0.00000 -0.01745 -0.00601 Z4 0.00000 0.00000 -0.03976 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01328 X3 0.00000 0.19604 Y3 0.00000 -0.09397 0.08753 Z3 0.01324 0.00000 0.00000 0.01328 X4 0.00000 -0.01053 -0.00963 0.00000 0.19604 Y4 0.00000 0.00963 0.00753 0.00000 0.09397 Z4 0.01324 0.00000 0.00000 0.01324 0.00000 Y4 Z4 Y4 0.08753 Z4 0.00000 0.01328 ITU= 0 Eigenvalues --- 0.07526 0.07526 0.13627 0.25317 0.56035 Eigenvalues --- 0.56035 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 6.66D-10 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 3. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.25537 -0.00007 0.00000 -0.00027 -0.00027 2.25510 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 1.95321 -0.00006 0.00000 -0.00023 -0.00023 1.95297 Y3 -1.12768 0.00003 0.00000 0.00014 0.00014 -1.12755 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -1.95321 0.00006 0.00000 0.00023 0.00023 -1.95297 Y4 -1.12768 0.00003 0.00000 0.00014 0.00014 -1.12755 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000270 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-2.776959D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-135|Freq|RB3LYP|6-31G|B1H3|PGC09|17-Jan-2013|0||# freq b 3lyp/6-31g geom=connectivity||BH3 optimisation||0,1|B,0.,0.,0.|H,0.000 0000004,1.19349,0.|H,1.033592659,-0.5967450004,0.|H,-1.0335926594,-0.5 967449996,0.||Version=EM64W-G09RevC.01|State=1-A1'|HF=-26.6059593|RMSD =1.749e-009|RMSF=3.423e-005|ZeroPoint=0.0263762|Thermal=0.0292613|Dipo le=0.,0.,0.|DipoleDeriv=0.5433543,0.,0.,0.,0.543297,0.,0.,0.,0.4763064 ,-0.0837535,0.,0.,0.,-0.2784641,0.,0.,0.,-0.1587477,-0.2297934,0.08430 85,0.,0.0843106,-0.1324238,0.,0.,0.,-0.1587635,-0.2297934,-0.0843085,0 .,-0.0843106,-0.1324238,0.,0.,0.,-0.1587635|Polar=15.7828095,0.,15.783 2782,0.,0.,7.3952605|PG=D03H [O(B1),3C2(H1)]|NImag=0||0.41637593,0.,0. 41637507,0.,0.,0.11928318,-0.03931410,0.,0.,0.03327748,0.,-0.23827188, 0.,0.,0.25029459,0.,0.,-0.03976341,0.,0.,0.01327761,-0.18853167,0.0861 5121,0.,0.00301798,-0.00181319,0.,0.19604031,0.08615094,-0.08905257,0. ,0.01745189,-0.00601103,0.,-0.09397116,0.08753176,0.,0.,-0.03976165,0. ,0.,0.01324290,0.,0.,0.01327761,-0.18853168,-0.08615121,0.,0.00301798, 0.00181319,0.,-0.01052553,-0.00963254,0.,0.19604031,-0.08615094,-0.089 05257,0.,-0.01745189,-0.00601103,0.,0.00963254,0.00753248,0.,0.0939711 6,0.08753176,0.,0.,-0.03976165,0.,0.,0.01324290,0.,0.,0.01324290,0.,0. ,0.01327761||0.,0.,0.,0.,0.00006846,0.,0.00005929,-0.00003423,0.,-0.00 005929,-0.00003423,0.|||@ LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 17 14:57:29 2013.