Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5148. 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. 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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 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: EM64W-G09RevD.01 13-Apr-2013 16-Oct-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jb2612\3rdyearlab\JB_BH3_OPT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq rb3lyp/6-31g(d,p) scrf=check guess=tcheck geom=connectivity int egral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,30=1,38=1,40=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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 631G --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00003 0. H 0.58637 -1.03864 0. H -1.19238 0.01127 0. H 0.60601 1.02723 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 0.000029 0.000000 2 1 0 0.586366 -1.038640 0.000000 3 1 0 -1.192376 0.011270 0.000000 4 1 0 0.606010 1.027226 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192752 0.000000 3 H 1.192429 2.065486 0.000000 4 H 1.192636 2.065959 2.065517 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000029 0.000000 2 1 0 -0.586366 -1.038640 0.000000 3 1 0 1.192376 0.011270 0.000000 4 1 0 -0.606010 1.027226 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1123399 234.9731691 117.5213669 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4242627211 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 3.60D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jb2612\3rdyearlab\JB_BH3_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.000000 0.000000 1.000000 0.000000 Ang= 180.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=993763. 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. SCF Done: E(RB3LYP) = -26.6153234991 A.U. after 1 cycles NFock= 1 Conv=0.68D-08 -V/T= 2.0113 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 4 NBE= 4 NFC= 0 NFV= 0 NROrb= 30 NOA= 4 NOB= 4 NVA= 26 NVB= 26 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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 symmetry-blocked form, NReq=970426. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 6.93D-16 6.67D-09 XBig12= 8.59D+00 2.15D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 6.93D-16 6.67D-09 XBig12= 3.59D-02 1.06D-01. 12 vectors produced by pass 2 Test12= 6.93D-16 6.67D-09 XBig12= 1.91D-05 1.69D-03. 11 vectors produced by pass 3 Test12= 6.93D-16 6.67D-09 XBig12= 9.48D-09 3.08D-05. 10 vectors produced by pass 4 Test12= 6.93D-16 6.67D-09 XBig12= 1.32D-12 5.86D-07. 3 vectors produced by pass 5 Test12= 6.93D-16 6.67D-09 XBig12= 3.63D-16 9.14D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 60 with 12 vectors. Isotropic polarizability for W= 0.000000 13.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.77149 -0.51249 -0.35078 -0.35075 Alpha virt. eigenvalues -- -0.06607 0.16827 0.17921 0.17924 0.38117 Alpha virt. eigenvalues -- 0.38120 0.44411 0.47392 0.90313 0.90320 Alpha virt. eigenvalues -- 0.91282 1.17084 1.17087 1.57580 1.62013 Alpha virt. eigenvalues -- 1.62052 2.00619 2.21177 2.39200 2.39212 Alpha virt. eigenvalues -- 2.55150 2.55181 3.00121 3.24405 3.24443 Alpha virt. eigenvalues -- 3.46291 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673107 0.410750 0.410782 0.410764 2 H 0.410750 0.671623 -0.025424 -0.025396 3 H 0.410782 -0.025424 0.671569 -0.025418 4 H 0.410764 -0.025396 -0.025418 0.671584 Mulliken charges: 1 1 B 0.094597 2 H -0.031554 3 H -0.031510 4 H -0.031533 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 APT charges: 1 1 B 0.513782 2 H -0.171277 3 H -0.171253 4 H -0.171252 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0182 YY= -9.0179 ZZ= -6.9784 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6800 YY= -0.6797 ZZ= 1.3597 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1147 YYY= -0.0028 ZZZ= 0.0000 XYY= -0.1134 XXY= 0.0034 XXZ= 0.0000 XZZ= 0.0004 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5396 YYYY= -22.5467 ZZZZ= -6.6241 XXXY= -0.0004 XXXZ= 0.0000 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5144 XXZZ= -5.0918 YYZZ= -5.0932 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 7.424262721114D+00 E-N=-7.542058295055D+01 KE= 2.631707619207D+01 Symmetry A' KE= 2.631707619207D+01 Symmetry A" KE= 0.000000000000D+00 Exact polarizability: 15.874 0.000 15.879 0.000 0.000 8.186 Approx polarizability: 18.736 0.000 18.743 0.000 0.000 10.595 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 --- -0.0007 -0.0004 0.0007 28.3708 39.7378 44.5155 Low frequencies --- 1163.4864 1213.3972 1213.5898 Diagonal vibrational polarizability: 0.7186449 0.7197189 1.8391334 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 A" A' A' Frequencies -- 1163.4862 1213.3971 1213.5897 Red. masses -- 1.2531 1.1072 1.1071 Frc consts -- 0.9994 0.9604 0.9607 IR Inten -- 92.5130 14.0888 14.0700 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 0.05 0.09 0.00 0.09 -0.05 0.00 2 1 0.00 0.00 -0.57 0.05 0.06 0.00 -0.70 0.40 0.00 3 1 0.00 0.00 -0.57 0.05 -0.71 0.00 0.07 0.39 0.00 4 1 0.00 0.00 -0.57 -0.62 -0.32 0.00 -0.32 -0.27 0.00 4 5 6 A' A' A' Frequencies -- 2580.7660 2713.1047 2714.3660 Red. masses -- 1.0078 1.1273 1.1273 Frc consts -- 3.9549 4.8892 4.8938 IR Inten -- 0.0055 126.4192 126.3652 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.02 0.11 0.00 0.11 -0.02 0.00 2 1 -0.29 -0.51 0.00 -0.38 -0.67 0.00 -0.11 -0.23 0.00 3 1 0.57 0.01 0.00 -0.17 0.01 0.00 -0.80 -0.01 0.00 4 1 -0.29 0.50 0.00 0.32 -0.52 0.00 -0.26 0.47 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 -- 7.67608 7.68063 15.35671 X -0.03800 0.99928 0.00000 Y 0.99928 0.03800 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 11.28360 11.27692 5.64013 Rotational constants (GHZ): 235.11234 234.97317 117.52137 Zero-point vibrational energy 69375.7 (Joules/Mol) 16.58119 (Kcal/Mol) Vibrational temperatures: 1674.00 1745.81 1746.08 3713.14 3903.55 (Kelvin) 3905.36 Zero-point correction= 0.026424 (Hartree/Particle) Thermal correction to Energy= 0.029308 Thermal correction to Enthalpy= 0.030252 Thermal correction to Gibbs Free Energy= 0.007180 Sum of electronic and zero-point Energies= -26.588900 Sum of electronic and thermal Energies= -26.586016 Sum of electronic and thermal Enthalpies= -26.585072 Sum of electronic and thermal Free Energies= -26.608143 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.391 6.587 48.559 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 14.568 Vibrational 16.613 0.625 0.126 Q Log10(Q) Ln(Q) Total Bot 0.498234D-03 -3.302567 -7.604441 Total V=0 0.710417D+09 8.851514 20.381363 Vib (Bot) 0.707944D-12 -12.150001 -27.976412 Vib (V=0) 0.100944D+01 0.004079 0.009393 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.340615D+03 2.532264 5.830752 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000099329 -0.000056148 0.000000000 2 1 -0.000081782 0.000186978 0.000000000 3 1 0.000047575 0.000006515 0.000000000 4 1 -0.000065122 -0.000137344 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186978 RMS 0.000081689 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 0.41881 Y1 0.00009 0.41851 Z1 0.00000 0.00000 0.12152 X2 -0.08830 0.08482 0.00000 0.08588 Y2 0.08483 -0.19065 0.00000 -0.09277 0.19780 Z2 0.00000 0.00000 -0.04053 0.00000 0.00000 X3 -0.23893 0.00187 0.00000 -0.00567 -0.00115 Y3 0.00187 -0.04037 0.00000 0.01739 0.00330 Z3 0.00000 0.00000 -0.04047 0.00000 0.00000 X4 -0.09159 -0.08678 0.00000 0.00808 0.00909 Y4 -0.08680 -0.18749 0.00000 -0.00944 -0.01044 Z4 0.00000 0.00000 -0.04051 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01356 X3 0.00000 0.25056 Y3 0.00000 -0.00205 0.03347 Z3 0.01349 0.00000 0.00000 0.01350 X4 0.00000 -0.00597 -0.01721 0.00000 0.08947 Y4 0.00000 0.00133 0.00360 0.00000 0.09491 Z4 0.01348 0.00000 0.00000 0.01349 0.00000 Y4 Z4 Y4 0.19433 Z4 0.00000 0.01355 ITU= 0 Eigenvalues --- 0.07546 0.07549 0.13881 0.25402 0.56168 Eigenvalues --- 0.56219 Angle between quadratic step and forces= 27.78 degrees. ClnCor: largest displacement from symmetrization is 1.10D-20 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.14D-16 for atom 2. TrRot= 0.000000 -0.000026 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 0.00010 0.00000 0.00000 0.00000 0.00000 Y1 0.00005 -0.00006 0.00000 -0.00008 -0.00011 -0.00005 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 1.10807 -0.00008 0.00000 -0.00007 -0.00007 1.10800 Y2 -1.96275 0.00019 0.00000 0.00080 0.00077 -1.96197 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -2.25326 0.00005 0.00000 0.00019 0.00019 -2.25307 Y3 0.02130 0.00001 0.00000 0.00008 0.00005 0.02135 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 1.14519 -0.00007 0.00000 -0.00012 -0.00012 1.14507 Y4 1.94118 -0.00014 0.00000 -0.00069 -0.00072 1.94046 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.000773 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy=-1.363757D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP89|Freq|RB3LYP|6-31G(d,p)|B1H3|JB2612|16 -Oct-2014|0||# freq rb3lyp/6-31g(d,p) scrf=check guess=tcheck geom=con nectivity integral=grid=ultrafine||BH3 Optimisation 631G||0,1|B,0.,0.0 00029,0.|H,0.586366,-1.03864,0.|H,-1.192376,0.01127,0.|H,0.60601,1.027 226,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=-26.6153235|RMSD=6.808e -009|RMSF=8.169e-005|ZeroPoint=0.0264238|Thermal=0.0293076|Dipole=-0.0 0009,0.0000733,0.|DipoleDeriv=0.5333545,-0.0000308,0.,-0.0000302,0.533 5446,0.,0.,0.,0.4744462,-0.1312985,0.0770671,0.,0.0771252,-0.2243719,0 .,0.,0.,-0.1581606,-0.2678143,0.0017157,0.,0.0017061,-0.0878171,0.,0., 0.,-0.1581274,-0.1342417,-0.0787521,0.,-0.0788012,-0.2213555,0.,0.,0., -0.1581582|Polar=15.8736041,-0.0002566,15.8789109,0.,0.,8.186163|PG=CS [SG(B1H3)]|NImag=0||0.41881259,0.00009312,0.41850797,0.,0.,0.12151685 ,-0.08829543,0.08481887,0.,0.08587614,0.08483020,-0.19065054,0.,-0.092 76840,0.19779908,0.,0.,-0.04053133,0.,0.,0.01356459,-0.23892553,0.0018 7195,0.,-0.00566515,-0.00115322,0.,0.25055717,0.00187227,-0.04037113,0 .,0.01739223,0.00329504,0.,-0.00205038,0.03347369,0.,0.,-0.04047316,0. ,0.,0.01348635,0.,0.,0.01350107,-0.09159163,-0.08678394,0.,0.00808444, 0.00909142,0.,-0.00596649,-0.01721412,0.,0.08947367,-0.08679560,-0.187 48630,0.,-0.00944270,-0.01044357,0.,0.00133165,0.00360240,0.,0.0949066 5,0.19432747,0.,0.,-0.04051236,0.,0.,0.01348039,0.,0.,0.01348573,0.,0. ,0.01354624||-0.00009933,0.00005615,0.,0.00008178,-0.00018698,0.,-0.00 004758,-0.00000651,0.,0.00006512,0.00013734,0.|||@ It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 16 16:35:57 2014.