Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3788. 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: EM64W-G09RevD.01 13-Apr-2013 10-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\msm11\Desktop\msm11 - 3rd year lab - inorganic\6. nh3 - Co py\MSM11 - NH3 frequency.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine scf=con ver=9 ---------------------------------------------------------------------- 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=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -2.92474 0.24803 -0.21993 H -2.52729 0.71666 -1.03153 H -2.52729 0.71666 0.59167 H -2.52736 -0.68919 -0.21993 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 -2.924738 0.248031 -0.219930 2 1 0 -2.527289 0.716655 -1.031530 3 1 0 -2.527289 0.716655 0.591669 4 1 0 -2.527355 -0.689190 -0.219930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017973 0.000000 3 H 1.017972 1.623199 0.000000 4 H 1.017986 1.623297 1.623297 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): 293.7485553 293.7119731 190.3064356 Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8944616079 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 off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.18D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=992383. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577687216 A.U. after 10 cycles NFock= 10 Conv=0.75D-09 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. 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 canonical form, NReq=969073. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 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= 3.58D-10 1.05D-05. 4 vectors produced by pass 5 Test12= 8.33D-16 6.67D-09 XBig12= 9.34D-14 1.21D-07. InvSVY: IOpt=1 It= 1 EMax= 1.67D-15 Solved reduced A of dimension 63 with 12 vectors. Isotropic polarizability for W= 0.000000 8.57 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. ********************************************************************** Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45031 -0.45029 -0.25317 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67850 0.67853 Alpha virt. eigenvalues -- 0.71437 0.87555 0.87555 0.88552 1.13371 Alpha virt. eigenvalues -- 1.41877 1.41881 1.83052 2.09376 2.24216 Alpha virt. eigenvalues -- 2.24223 2.34639 2.34643 2.79253 2.95067 Alpha virt. eigenvalues -- 2.95071 3.19852 3.42893 3.42897 3.90462 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703110 0.337975 0.337975 0.337976 2 H 0.337975 0.487754 -0.032374 -0.032365 3 H 0.337975 -0.032374 0.487754 -0.032365 4 H 0.337976 -0.032365 -0.032365 0.487740 Mulliken charges: 1 1 N -0.717036 2 H 0.239010 3 H 0.239010 4 H 0.239015 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.391090 2 H 0.130358 3 H 0.130359 4 H 0.130373 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 318.9387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8464 Y= 0.0000 Z= 0.0000 Tot= 1.8464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.0827 YY= -6.1588 ZZ= -6.1593 XY= 0.4582 XZ= -0.4061 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.6158 YY= 4.3081 ZZ= 4.3077 XY= 0.4582 XZ= -0.4061 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 118.6260 YYY= -5.3518 ZZZ= 4.0638 XYY= 18.2418 XXY= -4.7341 XXZ= 4.1969 XZZ= 18.2187 YZZ= -0.7588 YYZ= 1.3545 XYZ= -0.1008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -602.8379 YYYY= -12.7525 ZZZZ= -11.5037 XXXY= 29.4268 XXXZ= -26.0894 YYYX= 15.3633 YYYZ= 1.1770 ZZZX= -11.9812 ZZZY= 0.5007 XXYY= -57.6900 XXZZ= -57.4418 YYZZ= -3.5341 XXYZ= 1.0412 YYXZ= -4.0119 ZZXY= 2.6733 N-N= 1.189446160788D+01 E-N=-1.556684469428D+02 KE= 5.604581626643D+01 Exact polarizability: 6.067 0.000 9.827 0.000 0.000 9.826 Approx polarizability: 7.116 0.000 11.923 0.000 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 --- -6.9302 0.0009 0.0010 0.0014 9.2771 12.8692 Low frequencies --- 1089.3160 1693.9104 1693.9551 Diagonal vibrational polarizability: 3.3009230 0.1276953 0.1277500 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 -- 1089.3160 1693.9104 1693.9551 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8250 1.7995 1.7996 IR Inten -- 145.4444 13.5608 13.5560 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 0.00 0.00 0.00 0.00 0.07 0.00 0.07 0.00 2 1 -0.53 0.11 -0.18 0.23 -0.39 -0.08 -0.13 -0.54 -0.39 3 1 -0.53 0.11 0.18 -0.22 0.40 -0.08 -0.13 -0.53 0.39 4 1 -0.53 -0.21 0.00 0.00 0.00 -0.76 0.26 0.15 -0.01 4 5 6 A A A Frequencies -- 3461.2745 3589.7959 3589.8802 Red. masses -- 1.0272 1.0884 1.0883 Frc consts -- 7.2509 8.2634 8.2637 IR Inten -- 1.0589 0.2688 0.2702 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.00 0.00 0.00 0.08 0.00 0.00 0.00 0.08 2 1 0.18 0.27 -0.47 -0.16 -0.18 0.35 0.26 0.33 -0.55 3 1 0.18 0.27 0.47 -0.15 -0.16 -0.32 -0.27 -0.34 -0.57 4 1 0.18 -0.55 0.00 0.31 -0.75 0.00 0.01 -0.02 0.02 ------------------- - 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 -- 6.14383 6.14460 9.48334 X 0.00008 0.00000 1.00000 Y 1.00000 0.00220 -0.00008 Z -0.00220 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.09769 14.09593 9.13326 Rotational constants (GHZ): 293.74856 293.71197 190.30644 Zero-point vibrational energy 90426.5 (Joules/Mol) 21.61245 (Kcal/Mol) Vibrational temperatures: 1567.28 2437.16 2437.22 4980.00 5164.91 (Kelvin) 5165.03 Zero-point correction= 0.034442 (Hartree/Particle) Thermal correction to Energy= 0.037305 Thermal correction to Enthalpy= 0.038249 Thermal correction to Gibbs Free Energy= 0.015365 Sum of electronic and zero-point Energies= -56.523327 Sum of electronic and thermal Energies= -56.520464 Sum of electronic and thermal Enthalpies= -56.519520 Sum of electronic and thermal Free Energies= -56.542403 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.409 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 21.632 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.855919D-07 -7.067567 -16.273675 Total V=0 0.594912D+09 8.774453 20.203925 Vib (Bot) 0.144709D-15 -15.839506 -36.471810 Vib (V=0) 0.100581D+01 0.002515 0.005790 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.214187D+03 2.330793 5.366850 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000002781 0.000001070 -0.000000540 2 1 -0.000001197 -0.000010295 -0.000002372 3 1 -0.000000933 -0.000009985 0.000002911 4 1 -0.000000651 0.000019210 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019210 RMS 0.000007075 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 0.22809 Y1 0.00004 0.63161 Z1 0.00000 0.00000 0.63158 X2 -0.07604 -0.08929 0.15464 0.07583 Y2 -0.05948 -0.13547 0.13004 0.07082 0.14403 Z2 0.10301 0.13004 -0.28559 -0.12264 -0.14583 X3 -0.07604 -0.08929 -0.15464 0.00011 0.00713 Y3 -0.05948 -0.13547 -0.13004 0.00713 0.00940 Z3 -0.10301 -0.13004 -0.28559 -0.01721 -0.01858 X4 -0.07601 0.17853 0.00000 0.00010 -0.01847 Y4 0.11891 -0.36066 0.00000 0.01134 -0.01796 Z4 0.00000 0.00000 -0.06039 -0.01478 0.03438 Z2 X3 Y3 Z3 X4 Z2 0.31240 X3 0.01721 0.07583 Y3 0.01858 0.07082 0.14403 Z3 -0.02709 0.12265 0.14583 0.31240 X4 0.00242 0.00010 -0.01847 -0.00242 0.07581 Y4 -0.00278 0.01134 -0.01796 0.00278 -0.14159 Z4 0.00028 0.01478 -0.03438 0.00028 0.00000 Y4 Z4 Y4 0.39658 Z4 0.00000 0.05983 ITU= 0 Eigenvalues --- 0.09780 0.13741 0.13742 0.55428 0.86385 Eigenvalues --- 0.86385 Angle between quadratic step and forces= 29.63 degrees. Linear search not attempted -- first point. TrRot= -0.000010 -0.000012 0.000000 -0.000002 0.000000 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.52695 0.00000 0.00000 -0.00002 -0.00003 -5.52698 Y1 0.46871 0.00000 0.00000 0.00002 0.00004 0.46875 Z1 -0.41561 0.00000 0.00000 0.00000 0.00000 -0.41561 X2 -4.77588 0.00000 0.00000 0.00001 0.00000 -4.77588 Y2 1.35428 -0.00001 0.00000 -0.00007 -0.00006 1.35422 Z2 -1.94931 0.00000 0.00000 -0.00003 -0.00004 -1.94934 X3 -4.77588 0.00000 0.00000 0.00001 0.00000 -4.77588 Y3 1.35428 -0.00001 0.00000 -0.00007 -0.00006 1.35422 Z3 1.11809 0.00000 0.00000 0.00004 0.00004 1.11813 X4 -4.77601 0.00000 0.00000 0.00003 0.00002 -4.77599 Y4 -1.30238 0.00002 0.00000 0.00008 0.00009 -1.30229 Z4 -0.41561 0.00000 0.00000 0.00000 0.00000 -0.41561 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000090 0.001800 YES RMS Displacement 0.000042 0.001200 YES Predicted change in Energy=-1.565171D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RB3LYP|6-31G(d,p)|H3N1|MSM11|10-Oc t-2013|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafi ne scf=conver=9||Title Card Required||0,1|N,-2.924738,0.248031,-0.2199 3|H,-2.527289,0.716655,-1.03153|H,-2.527289,0.716655,0.591669|H,-2.527 355,-0.68919,-0.21993||Version=EM64W-G09RevD.01|HF=-56.5577687|RMSD=7. 500e-010|RMSF=7.075e-006|ZeroPoint=0.0344416|Thermal=0.0373046|Dipole= 0.7264305,-0.0000054,-0.0000001|DipoleDeriv=-0.5555126,0.0000134,-0.00 00003,0.0000189,-0.3088757,-0.0000003,0.,-0.0000003,-0.3088807,0.18516 31,-0.0930626,0.161198,-0.0468913,0.1321397,0.0505548,0.0812101,0.0505 394,0.0737726,0.1851632,-0.0930626,-0.1611977,-0.0468913,0.1321398,-0. 0505545,-0.0812102,-0.0505392,0.0737729,0.1851863,0.1861119,0.,0.09376 37,0.0445961,0.,0.,0.0000001,0.1613352|Polar=6.0673746,0.0003257,9.826 8074,-0.0000029,-0.0000044,9.8260285|PG=C01 [X(H3N1)]|NImag=0||0.22809 203,0.00004024,0.63160980,0.00000091,0.00000104,0.63157627,-0.07603913 ,-0.08928572,0.15464015,0.07583081,-0.05947621,-0.13547325,0.13003713, 0.07081549,0.14403145,0.10300879,0.13003820,-0.28559245,-0.12264451,-0 .14583384,0.31240093,-0.07603932,-0.08928633,-0.15464105,0.00010617,0. 00713409,0.01721093,0.07583099,-0.05947677,-0.13547365,-0.13003814,0.0 0713409,0.00940075,0.01858005,0.07081608,0.14403188,-0.10300968,-0.130 03923,-0.28559360,-0.01721092,-0.01858004,-0.02708951,0.12264539,0.145 83485,0.31240207,-0.07601359,0.17853181,0.,0.00010215,-0.01847337,0.00 242480,0.00010215,-0.01847339,-0.00242479,0.07580928,0.11891274,-0.360 66290,-0.00000003,0.01133614,-0.01795895,-0.00278441,0.01133617,-0.017 95899,0.00278442,-0.14158504,0.39658085,-0.00000002,0.,-0.06039023,-0. 01478471,0.03437675,0.00028102,0.01478473,-0.03437676,0.00028104,0.,0. 00000002,0.05982817||-0.00000278,-0.00000107,0.00000054,0.00000120,0.0 0001030,0.00000237,0.00000093,0.00000998,-0.00000291,0.00000065,-0.000 01921,0.|||@ TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 10 17:11:05 2013.