Entering Gaussian System, Link 0=g09 Input=/Users/precious/Work/Jobs/go0/nh3_freq_631g_dp.com Output=/Users/precious/Work/Jobs/go0/nh3_freq_631g_dp.log Initial command: /Applications/g09/l1.exe /Users/precious/Work/Jobs/scratch/Gau-17566.inp -scrdir=/Users/precious/Work/Jobs/scratch/ Entering Link 1 = /Applications/g09/l1.exe PID= 17567. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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. 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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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: EM64M-G09RevA.02 11-Jun-2009 26-Sep-2012 ****************************************** %mem=500MB %chk=nh3_freq_631g_dp.chk ----------------------------------------- # freq b3lyp/6-31g(d,p) 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=6,7=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=1/1,2,10; 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; --------------- nh3_opt_631g_dp --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.74536 1.69456 0.00912 H -0.34793 0.75738 0.00916 H -0.34791 2.16312 0.82076 H -0.34796 2.16317 -0.80253 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 -0.745360 1.694560 0.009123 2 1 0 -0.347930 0.757381 0.009161 3 1 0 -0.347912 2.163117 0.820761 4 1 0 -0.347959 2.163171 -0.802532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017966 0.000000 3 H 1.017972 1.623203 0.000000 4 H 1.017992 1.623296 1.623293 0.000000 Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000007 -0.000002 -0.119228 2 1 0 -0.481429 -0.804073 0.278194 3 1 0 -0.455716 0.818927 0.278188 4 1 0 0.937092 -0.014840 0.278213 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7476469 293.7135228 190.3065162 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8944665647 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 7.50D-01 NAtFMM= 80 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. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (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) The electronic state of the initial guess is 1-A. 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=1020786. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577685326 A.U. after 10 cycles Convg = 0.1402D-08 -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 1.32D+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= 3.33D-01 2.77D-01. 12 vectors produced by pass 2 Test12= 8.33D-16 6.67D-09 XBig12= 2.61D-03 1.93D-02. 12 vectors produced by pass 3 Test12= 8.33D-16 6.67D-09 XBig12= 1.35D-06 4.92D-04. 11 vectors produced by pass 4 Test12= 8.33D-16 6.67D-09 XBig12= 3.57D-10 1.05D-05. 4 vectors produced by pass 5 Test12= 8.33D-16 6.67D-09 XBig12= 9.33D-14 1.21D-07. Inverted reduced A of dimension 63 with in-core refinement. Isotropic polarizability for W= 0.000000 8.57 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 (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45029 -0.25317 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67850 0.67853 Alpha virt. eigenvalues -- 0.71437 0.87555 0.87556 0.88552 1.13371 Alpha virt. eigenvalues -- 1.41877 1.41880 1.83052 2.09376 2.24216 Alpha virt. eigenvalues -- 2.24223 2.34640 2.34643 2.79253 2.95067 Alpha virt. eigenvalues -- 2.95072 3.19853 3.42892 3.42897 3.90462 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703110 0.337976 0.337975 0.337974 2 H 0.337976 0.487751 -0.032373 -0.032365 3 H 0.337975 -0.032373 0.487754 -0.032366 4 H 0.337974 -0.032365 -0.032366 0.487743 Mulliken atomic charges: 1 1 N -0.717035 2 H 0.239012 3 H 0.239010 4 H 0.239014 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 -0.391058 2 H 0.130352 3 H 0.130349 4 H 0.130356 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): = 26.2374 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 1.8464 Tot= 1.8464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1589 YY= -6.1593 ZZ= -8.7225 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8547 YY= 0.8543 ZZ= -1.7090 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7680 YYY= 0.0365 ZZZ= 1.6140 XYY= -0.7681 XXY= -0.0365 XXZ= 0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.8494 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7162 YYYY= -9.7162 ZZZZ= -9.7130 XXXY= 0.0000 XXXZ= 0.3112 YYYX= 0.0000 YYYZ= 0.0148 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2387 XXZZ= -3.2736 YYZZ= -3.2735 XXYZ= -0.0148 YYXZ= -0.3112 ZZXY= 0.0000 N-N= 1.189446656468D+01 E-N=-1.556684632614D+02 KE= 5.604582128635D+01 Exact polarizability: 9.827 0.000 9.827 0.000 0.000 6.067 Approx polarizability: 11.923 0.000 11.922 0.000 0.000 7.116 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 --- -27.9582 -0.0013 -0.0007 0.0004 13.2466 28.0507 Low frequencies --- 1089.5496 1694.0983 1694.1865 Diagonal vibrational polarizability: 0.1276411 0.1276980 3.2994156 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 -- 1089.5496 1694.0983 1694.1865 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8253 1.7999 1.8001 IR Inten -- 145.4402 13.5581 13.5537 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 0.00 0.07 0.00 0.07 0.00 0.00 2 1 -0.11 -0.18 -0.53 0.39 -0.09 0.22 -0.52 0.40 0.13 3 1 -0.10 0.18 -0.53 -0.39 -0.07 -0.22 -0.54 -0.38 0.13 4 1 0.21 0.00 -0.53 -0.01 -0.76 0.00 0.15 0.00 -0.26 4 5 6 A A A Frequencies -- 3460.9851 3589.3664 3589.5554 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2497 8.2614 8.2622 IR Inten -- 1.0593 0.2699 0.2709 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.04 0.08 -0.02 0.00 0.02 0.08 0.00 2 1 0.28 0.47 -0.18 -0.10 -0.22 0.10 -0.37 -0.61 0.29 3 1 0.27 -0.48 -0.18 -0.23 0.45 0.21 0.29 -0.48 -0.23 4 1 -0.55 0.01 -0.18 -0.74 0.01 -0.30 -0.15 0.03 -0.06 ------------------- - 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 -- 6.14385 6.14456 9.48334 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.09765 14.09601 9.13326 Rotational constants (GHZ): 293.74765 293.71352 190.30652 Zero-point vibrational energy 90424.2 (Joules/Mol) 21.61190 (Kcal/Mol) Vibrational temperatures: 1567.62 2437.43 2437.55 4979.58 5164.29 (Kelvin) 5164.56 Zero-point correction= 0.034441 (Hartree/Particle) Thermal correction to Energy= 0.037304 Thermal correction to Enthalpy= 0.038248 Thermal correction to Gibbs Free Energy= 0.015364 Sum of electronic and zero-point Energies= -56.523328 Sum of electronic and thermal Energies= -56.520465 Sum of electronic and thermal Enthalpies= -56.519521 Sum of electronic and thermal Free Energies= -56.542404 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.408 6.326 48.162 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 13.646 Vibrational 21.631 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.856720D-07 -7.067161 -16.272740 Total V=0 0.594908D+09 8.774450 20.203917 Vib (Bot) 0.144844D-15 -15.839099 -36.470874 Vib (V=0) 0.100580D+01 0.002512 0.005783 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.214187D+03 2.330793 5.366849 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000007126 0.000010591 -0.000010282 2 1 -0.000001723 -0.000000017 -0.000008380 3 1 -0.000003941 0.000003826 -0.000006453 4 1 -0.000001463 -0.000014400 0.000025115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025115 RMS 0.000010222 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 0.22811 Y1 -0.00003 0.63148 Z1 0.00004 0.00002 0.63142 X2 -0.07605 0.17855 -0.00002 0.07584 Y2 0.11892 -0.36061 0.00001 -0.14160 0.39655 Z2 -0.00001 0.00002 -0.06039 0.00001 -0.00001 X3 -0.07604 -0.08926 -0.15464 0.00011 0.01133 Y3 -0.05946 -0.13543 -0.12998 -0.01848 -0.01797 Z3 -0.10299 -0.12999 -0.28553 -0.00242 0.00278 X4 -0.07602 -0.08926 0.15462 0.00011 0.01134 Y4 -0.05943 -0.13544 0.12995 -0.01848 -0.01797 Z4 0.10296 0.12995 -0.28550 0.00243 -0.00278 Z2 X3 Y3 Z3 X4 Z2 0.05985 X3 0.01479 0.07583 Y3 -0.03439 0.07079 0.14401 Z3 0.00027 0.12263 0.14578 0.31235 X4 -0.01479 0.00011 0.00714 -0.01722 0.07580 Y4 0.03438 0.00713 0.00940 -0.01857 0.07078 Z4 0.00027 0.01722 0.01858 -0.02710 -0.12261 Y4 Z4 Y4 0.14401 Z4 -0.14576 0.31233 Eigenvalues --- 0.09784 0.13744 0.13745 0.55420 0.86363 Eigenvalues --- 0.86370 Angle between quadratic step and forces= 45.57 degrees. Linear search not attempted -- first point. TrRot= -0.000002 -0.000001 0.000003 0.000000 0.000002 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.40853 0.00001 0.00000 -0.00001 -0.00001 -1.40854 Y1 3.20225 0.00001 0.00000 0.00000 -0.00001 3.20225 Z1 0.01724 -0.00001 0.00000 0.00001 0.00002 0.01726 X2 -0.65749 0.00000 0.00000 0.00001 0.00000 -0.65749 Y2 1.43124 0.00000 0.00000 0.00000 0.00000 1.43124 Z2 0.01731 -0.00001 0.00000 -0.00007 -0.00006 0.01725 X3 -0.65746 0.00000 0.00000 0.00000 0.00000 -0.65746 Y3 4.08770 0.00000 0.00000 0.00005 0.00005 4.08775 Z3 1.55101 -0.00001 0.00000 -0.00004 -0.00003 1.55098 X4 -0.65755 0.00000 0.00000 0.00002 0.00001 -0.65754 Y4 4.08780 -0.00001 0.00000 -0.00005 -0.00005 4.08775 Z4 -1.51657 0.00003 0.00000 0.00007 0.00008 -1.51649 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000077 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-1.579239D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CH-STEVIA\Freq\RB3LYP\6-31G(d,p)\H3N1\PRECIOUS\26-Sep-2012\0\ \# freq b3lyp/6-31g(d,p) geom=connectivity\\nh3_opt_631g_dp\\0,1\N,-0. 74536,1.69456,0.009123\H,-0.34793,0.757381,0.009161\H,-0.347912,2.1631 17,0.820761\H,-0.347959,2.163171,-0.802532\\Version=EM64M-G09RevA.02\S tate=1-A\HF=-56.5577685\RMSD=1.402e-09\RMSF=1.022e-05\ZeroPoint=0.0344 407\Thermal=0.0373036\Dipole=0.7264298,-0.0000056,0.\DipoleDeriv=-0.55 55012,0.0000034,0.0000044,-0.0000036,-0.3088429,-0.0000022,0.0000047,- 0.0000049,-0.3088297,0.1851694,0.1861336,0.0000067,0.0937758,0.044572, -0.0000082,0.0000022,0.000009,0.1613145,0.1851643,-0.0930754,-0.161199 1,-0.046888,0.1321297,-0.0505426,-0.0812133,-0.0505576,0.0737545,0.185 1675,-0.0930616,0.1611879,-0.0468842,0.1321413,0.0505529,0.0812064,0.0 505534,0.0737607\Polar=6.0673346,-0.000032,9.8267108,0.0002239,-0.0003 151,9.8271307\PG=C01 [X(H3N1)]\NImag=0\\0.22811269,-0.00003438,0.63147 794,0.00003729,0.00001709,0.63142094,-0.07604911,0.17855164,-0.0000176 5,0.07583615,0.11892349,-0.36060662,0.00000982,-0.14159895,0.39654654, -0.00000588,0.00002329,-0.06039064,0.00000889,-0.00001471,0.05984588,- 0.07604475,-0.08925558,-0.15463956,0.00010539,0.01133458,0.01478862,0. 07582818,-0.05945510,-0.13543282,-0.12997825,-0.01847622,-0.01797425,- 0.03438637,0.07078834,0.14401143,-0.10298913,-0.12999259,-0.28552982,- 0.00242058,0.00278161,0.00027331,0.12263125,0.14578298,0.31235305,-0.0 7601883,-0.08926169,0.15461991,0.00010757,0.01134087,-0.01479163,0.000 11119,0.00714298,-0.01722153,0.07580007,-0.05943402,-0.13543850,0.1299 5135,-0.01847647,-0.01796567,0.03437780,0.00713266,0.00939565,-0.01857 201,0.07077783,0.14400853,0.10295772,0.12995222,-0.28550048,0.00242935 ,-0.00277672,0.00027145,0.01721969,0.01858164,-0.02709654,-0.12260676, -0.14575714,0.31232557\\-0.00000713,-0.00001059,0.00001028,0.00000172, 0.00000002,0.00000838,0.00000394,-0.00000383,0.00000645,0.00000146,0.0 0001440,-0.00002511\\\@ IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912) Job cpu time: 0 days 0 hours 0 minutes 8.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Sep 26 17:10:28 2012.