Entering Link 1 = C:\G09W\l1.exe PID= 4168. 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 07-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\avc110\Desktop\3RD YEAR LAB\NH3_FREQUENCY_AVC.chk ------------------------------------------------ # freq b3lyp/6-31g(d,p) nosymm geom=connectivity ------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------- NH3_FREQUENCY_AVC ----------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -1.09914 0.42595 0.00068 H -0.69998 -0.5105 -0.00023 H -0.69995 0.89497 0.81122 H -0.70377 0.89497 -0.81168 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 7 0 -1.099136 0.425954 0.000681 2 1 0 -0.699975 -0.510499 -0.000229 3 1 0 -0.699954 0.894966 0.811216 4 1 0 -0.703767 0.894972 -0.811676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017976 0.000000 3 H 1.017981 1.622891 0.000000 4 H 1.017948 1.622902 1.622896 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.6732937 293.6698673 190.3927967 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8947779125 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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. Symmetry not used in FoFCou. 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=1020743. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577685222 A.U. after 10 cycles Convg = 0.3811D-09 -V/T = 2.0091 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 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=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=929672. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=5. 12 vectors produced by pass 0 Test12= 8.33D-16 6.67D-09 XBig12= 4.73D+00 1.07D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 8.33D-16 6.67D-09 XBig12= 3.34D-01 2.77D-01. 12 vectors produced by pass 2 Test12= 8.33D-16 6.67D-09 XBig12= 2.62D-03 1.94D-02. 12 vectors produced by pass 3 Test12= 8.33D-16 6.67D-09 XBig12= 1.36D-06 4.93D-04. 11 vectors produced by pass 4 Test12= 8.33D-16 6.67D-09 XBig12= 3.58D-10 1.06D-05. 4 vectors produced by pass 5 Test12= 8.33D-16 6.67D-09 XBig12= 9.39D-14 1.21D-07. Inverted reduced A of dimension 63 with in-core refinement. Isotropic polarizability for W= 0.000000 8.58 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. ********************************************************************** Alpha occ. eigenvalues -- -14.30571 -0.84473 -0.45028 -0.45026 -0.25327 Alpha virt. eigenvalues -- 0.07984 0.16921 0.16922 0.67844 0.67844 Alpha virt. eigenvalues -- 0.71435 0.87553 0.87554 0.88576 1.13398 Alpha virt. eigenvalues -- 1.41867 1.41868 1.83004 2.09399 2.24260 Alpha virt. eigenvalues -- 2.24261 2.34593 2.34597 2.79329 2.95043 Alpha virt. eigenvalues -- 2.95043 3.19836 3.42914 3.42916 3.90442 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703154 0.337915 0.337914 0.337920 2 H 0.337915 0.487881 -0.032382 -0.032380 3 H 0.337914 -0.032382 0.487884 -0.032380 4 H 0.337920 -0.032380 -0.032380 0.487868 Mulliken atomic charges: 1 1 N -0.716902 2 H 0.238966 3 H 0.238964 4 H 0.238973 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 N -0.390623 2 H 0.130203 3 H 0.130204 4 H 0.130216 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 69.6921 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8480 Y= 0.0025 Z= -0.0043 Tot= 1.8480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.3424 YY= -6.1585 ZZ= -6.1606 XY= 0.7816 XZ= 0.0110 YZ= -0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1219 YY= 2.0620 ZZ= 2.0599 XY= 0.7816 XZ= 0.0110 YZ= -0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.5716 YYY= -8.6385 ZZZ= -0.0135 XYY= 7.2175 XXY= -5.2502 XXZ= -0.0208 XZZ= 6.8849 YZZ= -1.8560 YYZ= -0.0053 XYZ= 0.0065 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -73.2298 YYYY= -17.7329 ZZZZ= -9.7173 XXXY= 13.8674 XXXZ= 0.0338 YYYX= 9.3809 YYYZ= -0.0058 ZZZX= 0.0145 ZZZY= -0.0070 XXYY= -13.0874 XXZZ= -10.8516 YYZZ= -3.7015 XXYZ= -0.0110 YYXZ= 0.0084 ZZXY= 2.4918 N-N= 1.189477791254D+01 E-N=-1.556690729279D+02 KE= 5.604610816229D+01 Exact polarizability: 6.073 -0.005 9.827 0.009 0.000 9.827 Approx polarizability: 7.124 -0.007 11.922 0.012 0.000 11.922 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -35.2863 -15.3544 -0.0012 0.0008 0.0012 8.2630 Low frequencies --- 1090.9042 1694.1849 1694.2501 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 -- 1090.9042 1694.1849 1694.2501 Red. masses -- 1.1799 1.0644 1.0644 Frc consts -- 0.8273 1.8000 1.8001 IR Inten -- 145.0149 13.5212 13.5214 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 0.00 0.00 0.00 -0.03 -0.06 0.00 0.06 -0.03 2 1 -0.53 -0.21 0.00 -0.11 -0.06 0.68 0.23 0.13 0.33 3 1 -0.53 0.11 0.18 0.26 -0.12 -0.10 -0.02 -0.65 0.39 4 1 -0.53 0.11 -0.18 -0.15 0.58 0.24 -0.21 -0.31 -0.32 4 5 6 A A A Frequencies -- 3461.2464 3589.3348 3589.6018 Red. masses -- 1.0273 1.0883 1.0883 Frc consts -- 7.2511 8.2609 8.2622 IR Inten -- 1.0716 0.2820 0.2810 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 0.00 0.00 0.00 0.07 0.04 0.00 -0.04 0.07 2 1 -0.18 0.55 0.00 0.26 -0.64 0.01 -0.16 0.40 0.02 3 1 -0.18 -0.27 -0.47 -0.27 -0.32 -0.58 -0.15 -0.19 -0.29 4 1 -0.18 -0.27 0.47 0.01 0.03 -0.01 0.31 0.38 -0.65 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 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: 17.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.14540 6.14548 9.47904 X 0.00264 0.00069 1.00000 Y -0.69655 0.71751 0.00135 Z 0.71750 0.69655 -0.00238 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.09408 14.09391 9.13740 Rotational constants (GHZ): 293.67329 293.66987 190.39280 Zero-point vibrational energy 90434.8 (Joules/Mol) 21.61444 (Kcal/Mol) Vibrational temperatures: 1569.57 2437.55 2437.64 4979.96 5164.25 (Kelvin) 5164.63 Zero-point correction= 0.034445 (Hartree/Particle) Thermal correction to Energy= 0.037308 Thermal correction to Enthalpy= 0.038252 Thermal correction to Gibbs Free Energy= 0.015369 Sum of electronic and zero-point Energies= -56.523324 Sum of electronic and thermal Energies= -56.520461 Sum of electronic and thermal Enthalpies= -56.519517 Sum of electronic and thermal Free Energies= -56.542400 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.411 6.324 48.162 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 13.646 Vibrational 21.633 0.363 0.075 Q Log10(Q) Ln(Q) Total Bot 0.852995D-07 -7.069053 -16.277097 Total V=0 0.594872D+09 8.774424 20.203857 Vib (Bot) 0.144218D-15 -15.840980 -36.475205 Vib (V=0) 0.100577D+01 0.002497 0.005749 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.214181D+03 2.330782 5.366823 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000070578 -0.000016295 0.000025749 2 1 -0.000022862 -0.000037480 -0.000003473 3 1 -0.000030140 0.000022485 0.000031221 4 1 -0.000017575 0.000031290 -0.000053497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070578 RMS 0.000034627 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 0.22867 Y1 -0.00052 0.63112 Z1 0.00091 -0.00005 0.63121 X2 -0.07661 0.17908 0.00004 0.07634 Y2 0.11939 -0.35998 -0.00027 -0.14215 0.39601 Z2 0.00004 -0.00041 -0.06037 -0.00004 0.00033 X3 -0.07663 -0.08958 -0.15504 0.00016 0.01138 Y3 -0.05973 -0.13556 -0.12999 -0.01855 -0.01802 Z3 -0.10338 -0.12984 -0.28479 -0.00243 0.00273 X4 -0.07543 -0.08899 0.15409 0.00010 0.01137 Y4 -0.05914 -0.13558 0.13032 -0.01839 -0.01801 Z4 0.10243 0.13030 -0.28605 0.00243 -0.00279 Z2 X3 Y3 Z3 X4 Z2 0.05985 X3 0.01484 0.07637 Y3 -0.03433 0.07111 0.14416 Z3 0.00023 0.12307 0.14573 0.31168 X4 -0.01484 0.00010 0.00717 -0.01726 0.07522 Y4 0.03442 0.00709 0.00941 -0.01863 0.07044 Z4 0.00029 0.01713 0.01859 -0.02713 -0.12200 Y4 Z4 Y4 0.14418 Z4 -0.14610 0.31288 ITU= 0 Eigenvalues --- 0.09804 0.13744 0.13745 0.55455 0.86338 Eigenvalues --- 0.86353 Angle between quadratic step and forces= 26.92 degrees. Linear search not attempted -- first point. TrRot= 0.000195 -0.000001 0.000002 0.000001 0.000004 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.07707 0.00007 0.00000 0.00047 0.00066 -2.07640 Y1 0.80494 -0.00002 0.00000 -0.00001 -0.00001 0.80492 Z1 0.00129 0.00003 0.00000 0.00002 0.00003 0.00132 X2 -1.32276 -0.00002 0.00000 -0.00042 -0.00023 -1.32299 Y2 -0.96470 -0.00004 0.00000 -0.00036 -0.00037 -0.96507 Z2 -0.00043 0.00000 0.00000 -0.00002 -0.00002 -0.00045 X3 -1.32272 -0.00003 0.00000 -0.00042 -0.00023 -1.32295 Y3 1.69124 0.00002 0.00000 0.00020 0.00020 1.69144 Z3 1.53298 0.00003 0.00000 0.00030 0.00031 1.53329 X4 -1.32993 -0.00002 0.00000 -0.00040 -0.00021 -1.33014 Y4 1.69125 0.00003 0.00000 0.00019 0.00018 1.69144 Z4 -1.53385 -0.00005 0.00000 -0.00033 -0.00032 -1.53417 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000664 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-5.731720D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP73|Freq|RB3LYP|6-31G(d,p)|H3N1|AVC110|07-Feb-2013|0|| # freq b3lyp/6-31g(d,p) nosymm geom=connectivity||NH3_FREQUENCY_AVC||0 ,1|N,-1.099136,0.425954,0.000681|H,-0.699975,-0.510499,-0.000229|H,-0. 699954,0.894966,0.811216|H,-0.703767,0.894972,-0.811676||Version=EM64W -G09RevC.01|HF=-56.5577685|RMSD=3.811e-010|RMSF=3.463e-005|ZeroPoint=0 .0344448|Thermal=0.0373076|Dipole=0.7270425,0.0009705,-0.0016929|Dipol eDeriv=-0.5544461,-0.000335,0.0005931,-0.0003362,-0.3087072,0.0000135, 0.0005767,0.0000135,-0.3087165,0.1844302,0.1865253,-0.0000552,0.094043 8,0.0448371,-0.0002221,-0.0000557,-0.0004372,0.1613411,0.1844352,-0.09 32181,-0.1615721,-0.0469719,0.1319312,-0.0507179,-0.0814762,-0.0505026 ,0.0742464,0.1855808,-0.0929722,0.1610342,-0.0467358,0.1319389,0.05092 64,0.0809552,0.0509263,0.073129|Polar=6.0725684,-0.0050688,9.8267214,0 .0090036,0.0001023,9.8266763|PG=C01 [X(H3N1)]|NImag=0||0.22866782,-0.0 0051886,0.63112277,0.00091086,-0.00005319,0.63120539,-0.07661346,0.179 08205,0.00003610,0.07634483,0.11939154,-0.35998390,-0.00027061,-0.1421 4777,0.39601451,0.00003717,-0.00041102,-0.06037355,-0.00003623,0.00032 587,0.05984519,-0.07662814,-0.08957576,-0.15504176,0.00016400,0.011384 27,0.01483637,0.07636645,-0.05973148,-0.13555950,-0.12999141,-0.018547 12,-0.01801656,-0.03433024,0.07110502,0.14416403,-0.10337844,-0.129837 71,-0.28478614,-0.00243485,0.00273357,0.00023444,0.12307343,0.14572997 ,0.31168026,-0.07542621,-0.08898742,0.15409480,0.00010464,0.01137196,- 0.01483730,0.00009770,0.00717357,-0.01726014,0.07522387,-0.05914120,-0 .13557937,0.13031521,-0.01838716,-0.01801404,0.03441539,0.00708647,0.0 0941204,-0.01862583,0.07044189,0.14418138,0.10243040,0.13030193,-0.286 04571,0.00243499,-0.00278884,0.00029392,0.01713196,0.01859168,-0.02712 855,-0.12199735,-0.14610478,0.31288034||-0.00007058,0.00001630,-0.0000 2575,0.00002286,0.00003748,0.00000347,0.00003014,-0.00002249,-0.000031 22,0.00001757,-0.00003129,0.00005350|||@ THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 07 09:28:52 2013.