Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5612. 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 14-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_NH3_freq.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; -------- NH3 freq -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -1.02982 -0.0685 0.00001 H -0.63237 -1.00567 -0.00001 H -0.63235 0.40009 0.81161 H -0.6324 0.40009 -0.81162 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 -1.029819 -0.068497 0.000008 2 1 0 -0.632372 -1.005672 -0.000005 3 1 0 -0.632354 0.400094 0.811614 4 1 0 -0.632396 0.400090 -0.811616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017969 0.000000 3 H 1.017969 1.623239 0.000000 4 H 1.017965 1.623231 1.623230 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): 293.7344248 293.7314187 190.3137674 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 11.8945833065 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) = -56.5577687231 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 1.21D+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= 9.35D-14 1.21D-07. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 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 -0.45030 -0.45030 -0.25318 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71437 0.87556 0.87556 0.88554 1.13373 Alpha virt. eigenvalues -- 1.41878 1.41878 1.83051 2.09378 2.24222 Alpha virt. eigenvalues -- 2.24223 2.34640 2.34640 2.79258 2.95069 Alpha virt. eigenvalues -- 2.95070 3.19854 3.42897 3.42897 3.90461 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703103 0.337976 0.337976 0.337976 2 H 0.337976 0.487752 -0.032369 -0.032369 3 H 0.337976 -0.032369 0.487752 -0.032369 4 H 0.337976 -0.032369 -0.032369 0.487752 Mulliken charges: 1 1 N -0.717031 2 H 0.239010 3 H 0.239010 4 H 0.239010 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.391082 2 H 0.130361 3 H 0.130361 4 H 0.130360 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 58.5149 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8465 Y= 0.0000 Z= 0.0000 Tot= 1.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.0852 YY= -6.1591 ZZ= -6.1591 XY= -0.1265 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9507 YY= 1.9754 ZZ= 1.9754 XY= -0.1265 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.0348 YYY= 0.4968 ZZZ= -0.0002 XYY= 6.4666 XXY= 0.8278 XXZ= -0.0002 XZZ= 6.4579 YZZ= 1.1907 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -64.5627 YYYY= -9.6788 ZZZZ= -9.7161 XXXY= -2.0573 XXXZ= 0.0003 YYYX= -0.9391 YYYZ= 0.0000 ZZZX= 0.0002 ZZZY= 0.0000 XXYY= -9.9842 XXZZ= -9.9275 YYZZ= -3.3729 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= -0.8309 N-N= 1.189458330655D+01 E-N=-1.556687135715D+02 KE= 5.604587190704D+01 Exact polarizability: 6.068 0.000 9.826 0.000 0.000 9.826 Approx polarizability: 7.117 0.000 11.922 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 --- -9.3920 -8.3783 -6.3678 -0.0017 -0.0017 -0.0009 Low frequencies --- 1089.3365 1693.9207 1693.9247 Diagonal vibrational polarizability: 3.3004932 0.1277149 0.1277157 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 -- 1089.3365 1693.9207 1693.9247 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8250 1.7995 1.7995 IR Inten -- 145.4309 13.5573 13.5575 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 0.00 0.00 0.00 0.07 0.01 0.00 0.01 -0.07 2 1 -0.53 -0.21 0.00 0.26 0.15 -0.07 0.02 0.01 0.76 3 1 -0.53 0.11 0.18 -0.15 -0.49 0.38 0.21 -0.44 0.11 4 1 -0.53 0.11 -0.18 -0.11 -0.57 -0.40 -0.24 0.34 0.04 4 5 6 A A A Frequencies -- 3461.3918 3589.9235 3589.9662 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2514 8.2639 8.2641 IR Inten -- 1.0592 0.2697 0.2698 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 0.00 0.00 0.00 0.08 0.02 0.00 -0.02 0.08 2 1 -0.18 0.55 0.00 0.30 -0.72 0.01 -0.09 0.22 0.02 3 1 -0.18 -0.27 -0.47 -0.23 -0.26 -0.49 -0.21 -0.27 -0.43 4 1 -0.18 -0.27 0.47 -0.07 -0.06 0.15 0.30 0.37 -0.63 ------------------- - 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 -- 6.14413 6.14419 9.48298 X 0.00001 0.00002 1.00000 Y 0.89415 -0.44778 0.00000 Z 0.44778 0.89415 -0.00003 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.09701 14.09687 9.13361 Rotational constants (GHZ): 293.73442 293.73142 190.31377 Zero-point vibrational energy 90428.5 (Joules/Mol) 21.61293 (Kcal/Mol) Vibrational temperatures: 1567.31 2437.17 2437.18 4980.16 5165.09 (Kelvin) 5165.15 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= 0.015366 Sum of electronic and zero-point Energies= -56.523326 Sum of electronic and thermal Energies= -56.520463 Sum of electronic and thermal Enthalpies= -56.519519 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 0.855210D-07 -7.067927 -16.274504 Total V=0 0.594895D+09 8.774441 20.203896 Vib (Bot) 0.144593D-15 -15.839853 -36.472610 Vib (V=0) 0.100581D+01 0.002514 0.005789 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.214181D+03 2.330781 5.366822 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000001632 -0.000001162 0.000002059 2 1 0.000000189 -0.000000463 0.000000566 3 1 0.000000218 -0.000000271 0.000000849 4 1 0.000001226 0.000001897 -0.000003473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003473 RMS 0.000001495 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 0.22812 Y1 0.00000 0.63161 Z1 0.00001 0.00000 0.63161 X2 -0.07604 0.17857 0.00000 0.07583 Y2 0.11895 -0.36068 0.00000 -0.14163 0.39660 Z2 0.00000 -0.00001 -0.06038 0.00000 0.00000 X3 -0.07605 -0.08929 -0.15465 0.00010 0.01134 Y3 -0.05948 -0.13547 -0.13004 -0.01847 -0.01796 Z3 -0.10302 -0.13004 -0.28560 -0.00243 0.00278 X4 -0.07603 -0.08928 0.15464 0.00010 0.01134 Y4 -0.05947 -0.13547 0.13004 -0.01847 -0.01796 Z4 0.10301 0.13004 -0.28562 0.00243 -0.00278 Z2 X3 Y3 Z3 X4 Z2 0.05982 X3 0.01479 0.07584 Y3 -0.03438 0.07082 0.14403 Z3 0.00028 0.12266 0.14584 0.31241 X4 -0.01479 0.00010 0.00714 -0.01721 0.07583 Y4 0.03438 0.00714 0.00940 -0.01858 0.07081 Z4 0.00028 0.01721 0.01858 -0.02708 -0.12265 Y4 Z4 Y4 0.14403 Z4 -0.14584 0.31243 ITU= 0 Eigenvalues --- 0.09780 0.13741 0.13741 0.55433 0.86388 Eigenvalues --- 0.86390 Angle between quadratic step and forces= 42.16 degrees. Linear search not attempted -- first point. 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 -1.94608 0.00000 0.00000 0.00000 0.00000 -1.94608 Y1 -0.12944 0.00000 0.00000 0.00000 0.00000 -0.12944 Z1 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 X2 -1.19501 0.00000 0.00000 0.00000 0.00000 -1.19501 Y2 -1.90044 0.00000 0.00000 0.00000 0.00000 -1.90045 Z2 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -1.19498 0.00000 0.00000 0.00000 0.00000 -1.19498 Y3 0.75607 0.00000 0.00000 0.00000 0.00000 0.75606 Z3 1.53373 0.00000 0.00000 0.00000 0.00000 1.53373 X4 -1.19506 0.00000 0.00000 0.00000 0.00000 -1.19505 Y4 0.75606 0.00000 0.00000 0.00000 0.00000 0.75606 Z4 -1.53373 0.00000 0.00000 -0.00001 -0.00001 -1.53374 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-2.292577D-11 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RB3LYP|6-31G(d,p)|H3N1|JS4211|14-N ov-2013|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultraf ine scf=conver=9||NH3 freq||0,1|N,-1.029819,-0.068497,0.000008|H,-0.63 2372,-1.005672,-0.000005|H,-0.632354,0.400094,0.811614|H,-0.632396,0.4 0009,-0.811616||Version=EM64W-G09RevD.01|HF=-56.5577687|RMSD=7.493e-01 0|RMSF=1.495e-006|ZeroPoint=0.0344424|Thermal=0.0373053|Dipole=0.72645 9,0.0000023,-0.0000196|DipoleDeriv=-0.555478,0.0000002,0.0000077,0.000 0005,-0.3088838,0.0000013,0.0000058,0.0000013,-0.3088844,0.1851589,0.1 861343,-0.0000011,0.0937748,0.0445934,-0.0000022,-0.0000005,-0.000006, 0.1613308,0.1851532,-0.0930684,-0.1612006,-0.0468889,0.1321453,-0.0505 495,-0.0812144,-0.0505467,0.0737832,0.185166,-0.0930661,0.161194,-0.04 68864,0.132145,0.0505504,0.081209,0.0505515,0.0737703|Polar=6.067554,- 0.0000056,9.8262173,0.0001017,0.0000362,9.8261689|PG=C01 [X(H3N1)]|NIm ag=0||0.22812004,0.00000138,0.63160949,0.00000582,-0.00000334,0.631608 97,-0.07603928,0.17857208,0.00000056,0.07583062,0.11895077,-0.36067846 ,-0.00000376,-0.14162582,0.39660478,0.00000064,-0.00000547,-0.06038359 ,-0.00000069,0.00000416,0.05982476,-0.07604659,-0.08928884,-0.15465090 ,0.00010456,0.01133751,0.01478547,0.07583770,-0.05947827,-0.13546520,- 0.13003691,-0.01847404,-0.01796287,-0.03437914,0.07081628,0.14402699,- 0.10301733,-0.13003588,-0.28560265,-0.00242593,0.00278184,0.00027912,0 .12265510,0.14583530,0.31240853,-0.07603417,-0.08928463,0.15464452,0.0 0010411,0.01133754,-0.01478542,0.00010433,0.00713603,-0.01721184,0.075 82573,-0.05947389,-0.13546583,0.13004401,-0.01847222,-0.01796345,0.034 38046,0.00713505,0.00940108,-0.01858127,0.07081106,0.14402819,0.103010 88,0.13004469,-0.28562273,0.00242606,-0.00278224,0.00027971,0.01721033 ,0.01858075,-0.02708500,-0.12264726,-0.14584320,0.31242801||0.00000163 ,0.00000116,-0.00000206,-0.00000019,0.00000046,-0.00000057,-0.00000022 ,0.00000027,-0.00000085,-0.00000123,-0.00000190,0.00000347|||@ GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE ABOUT THINGS THAT MATTER -- MAX BEERBOHM Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 14 14:42:51 2013.