Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4756. 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 25-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\fv611\Desktop\Y3S-Inorganic\Tuesday\FV_BH3_OPTIMISATION_63 1GDP_freq.chk Default route: MaxDisk=10GB ----------------------------------------- # 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=-5,140=1/1,2,3; 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; ---------------------- BH3 Frequency analysis ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00003 0. H 1.18416 -0.13918 0. H -0.47173 1.09505 0. H -0.71243 -0.95604 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 0.000034 0.000000 2 1 0 1.184162 -0.139178 0.000000 3 1 0 -0.471727 1.095049 0.000000 4 1 0 -0.712434 -0.956040 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192317 0.000000 3 H 1.192302 2.065257 0.000000 4 H 1.192325 2.065028 2.065165 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 0.000034 0.000000 2 1 0 1.183640 -0.143547 0.000000 3 1 0 -0.467683 1.096782 0.000000 4 1 0 -0.715957 -0.953405 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1878368 235.1272922 117.5787803 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 7.4260758718 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 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list used in FoFCou. 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=991291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6153236113 A.U. after 8 cycles NFock= 8 Conv=0.66D-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=969313. 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= 8.58D+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 1.05D-01. 12 vectors produced by pass 2 Test12= 6.93D-16 6.67D-09 XBig12= 1.92D-05 1.86D-03. 11 vectors produced by pass 3 Test12= 6.93D-16 6.67D-09 XBig12= 1.36D-08 6.01D-05. 9 vectors produced by pass 4 Test12= 6.93D-16 6.67D-09 XBig12= 5.35D-12 1.18D-06. 1 vectors produced by pass 5 Test12= 6.93D-16 6.67D-09 XBig12= 1.47D-15 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 57 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 -- -6.77140 -0.51254 -0.35081 -0.35078 Alpha virt. eigenvalues -- -0.06605 0.16839 0.17927 0.17931 0.38114 Alpha virt. eigenvalues -- 0.38115 0.44414 0.47384 0.90325 0.90333 Alpha virt. eigenvalues -- 0.91302 1.17084 1.17087 1.57603 1.62055 Alpha virt. eigenvalues -- 1.62071 2.00618 2.21192 2.39229 2.39241 Alpha virt. eigenvalues -- 2.55207 2.55224 3.00184 3.24484 3.24496 Alpha virt. eigenvalues -- 3.46266 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673010 0.410815 0.410818 0.410814 2 H 0.410815 0.671545 -0.025414 -0.025431 3 H 0.410818 -0.025414 0.671527 -0.025421 4 H 0.410814 -0.025431 -0.025421 0.671556 Mulliken charges: 1 1 B 0.094544 2 H -0.031515 3 H -0.031510 4 H -0.031518 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 APT charges: 1 1 B 0.513691 2 H -0.171232 3 H -0.171211 4 H -0.171248 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8255 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0171 YY= -9.0169 ZZ= -6.9774 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6800 YY= -0.6798 ZZ= 1.3598 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1062 YYY= 0.0402 ZZZ= 0.0000 XYY= -0.1061 XXY= -0.0401 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5337 YYYY= -22.5341 ZZZZ= -6.6224 XXXY= 0.0002 XXXZ= 0.0000 YYYX= 0.0004 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5112 XXZZ= -5.0904 YYZZ= -5.0905 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0002 N-N= 7.426075871759D+00 E-N=-7.542492073536D+01 KE= 2.631795474003D+01 Symmetry A' KE= 2.631795474003D+01 Symmetry A" KE= 1.173247610695D-65 Exact polarizability: 15.869 -0.001 15.870 0.000 0.000 8.184 Approx polarizability: 18.729 -0.001 18.730 0.000 0.000 10.593 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 --- -24.2753 -11.0052 -0.0006 -0.0002 -0.0001 14.0575 Low frequencies --- 1162.9993 1213.0431 1213.1899 Diagonal vibrational polarizability: 0.7182174 0.7181007 1.8414713 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 -- 1162.9993 1213.0431 1213.1899 Red. masses -- 1.2531 1.1072 1.1071 Frc consts -- 0.9986 0.9599 0.9601 IR Inten -- 92.5531 14.0575 14.0584 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 -0.07 -0.07 0.00 -0.07 0.07 0.00 2 1 0.00 0.00 -0.57 0.02 0.62 0.00 -0.13 -0.51 0.00 3 1 0.00 0.00 -0.57 0.71 0.27 0.00 0.23 0.18 0.00 4 1 0.00 0.00 -0.57 0.06 -0.15 0.00 0.65 -0.47 0.00 4 5 6 A' A' A' Frequencies -- 2582.2914 2715.3084 2715.6105 Red. masses -- 1.0078 1.1273 1.1274 Frc consts -- 3.9596 4.8971 4.8983 IR Inten -- 0.0002 126.3722 126.3064 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.08 0.07 0.00 -0.07 0.08 0.00 2 1 0.57 -0.07 0.00 -0.53 0.08 0.00 0.60 -0.06 0.00 3 1 -0.23 0.53 0.00 0.11 -0.23 0.00 0.30 -0.71 0.00 4 1 -0.35 -0.46 0.00 -0.47 -0.64 0.00 -0.11 -0.12 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 -- 7.67362 7.67559 15.34921 X -0.57108 0.82089 0.00000 Y 0.82089 0.57108 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 11.28722 11.28432 5.64288 Rotational constants (GHZ): 235.18784 235.12729 117.57878 Zero-point vibrational energy 69398.0 (Joules/Mol) 16.58652 (Kcal/Mol) Vibrational temperatures: 1673.29 1745.30 1745.51 3715.34 3906.72 (Kelvin) 3907.15 Zero-point correction= 0.026432 (Hartree/Particle) Thermal correction to Energy= 0.029316 Thermal correction to Enthalpy= 0.030260 Thermal correction to Gibbs Free Energy= 0.007189 Sum of electronic and zero-point Energies= -26.588891 Sum of electronic and thermal Energies= -26.586007 Sum of electronic and thermal Enthalpies= -26.585063 Sum of electronic and thermal Free Energies= -26.608134 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.396 6.587 48.557 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 14.566 Vibrational 16.619 0.626 0.127 Q Log10(Q) Ln(Q) Total Bot 0.493414D-03 -3.306788 -7.614162 Total V=0 0.709911D+09 8.851204 20.380650 Vib (Bot) 0.701609D-12 -12.153905 -27.985400 Vib (V=0) 0.100946D+01 0.004088 0.009412 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.340365D+03 2.531945 5.830020 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000000287 -0.000028646 0.000000000 2 1 0.000009785 0.000014165 0.000000000 3 1 0.000001327 0.000013768 0.000000000 4 1 -0.000010825 0.000000713 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028646 RMS 0.000010901 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 0.41906 Y1 -0.00007 0.41909 Z1 0.00000 0.00000 0.12142 X2 -0.23634 0.02304 0.00000 0.24772 Y2 0.02304 -0.04305 0.00000 -0.02518 0.03639 Z2 0.00000 0.00000 -0.04048 0.00000 0.00000 X3 -0.07145 0.07221 0.00000 -0.00383 0.01816 Y3 0.07221 -0.20797 0.00000 -0.00039 0.00147 Z3 0.00000 0.00000 -0.04046 0.00000 0.00000 X4 -0.11127 -0.09517 0.00000 -0.00755 -0.01602 Y4 -0.09517 -0.16807 0.00000 0.00254 0.00519 Z4 0.00000 0.00000 -0.04048 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01349 X3 0.00000 0.06743 Y3 0.00000 -0.07895 0.21670 Z3 0.01350 0.00000 0.00000 0.01347 X4 0.00000 0.00784 0.00713 0.00000 0.11099 Y4 0.00000 -0.01143 -0.01020 0.00000 0.10406 Z4 0.01349 0.00000 0.00000 0.01349 0.00000 Y4 Z4 Y4 0.17308 Z4 0.00000 0.01350 ITU= 0 Eigenvalues --- 0.07543 0.07544 0.13870 0.25432 0.56251 Eigenvalues --- 0.56268 Angle between quadratic step and forces= 42.98 degrees. ClnCor: largest displacement from symmetrization is 1.86D-15 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 4. TrRot= -0.000001 -0.000030 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 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00006 -0.00003 0.00000 -0.00010 -0.00013 -0.00006 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 2.23774 0.00001 0.00000 0.00006 0.00006 2.23781 Y2 -0.26301 0.00001 0.00000 0.00021 0.00018 -0.26283 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -0.89143 0.00000 0.00000 0.00009 0.00009 -0.89134 Y3 2.06934 0.00001 0.00000 0.00001 -0.00002 2.06932 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -1.34631 -0.00001 0.00000 -0.00015 -0.00016 -1.34646 Y4 -1.80665 0.00000 0.00000 0.00000 -0.00003 -1.80668 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000179 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-4.155592D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RB3LYP|6-31G(d,p)|B1H3|FV611|25-Fe b-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity||BH3 Frequency ana lysis||0,1|B,0.,0.000034,0.|H,1.184162,-0.139178,0.|H,-0.471727,1.0950 49,0.|H,-0.712434,-0.95604,0.||Version=EM64W-G09RevD.01|State=1-A'|HF= -26.6153236|RMSD=6.560e-009|RMSF=1.090e-005|ZeroPoint=0.0264323|Therma l=0.0293162|Dipole=0.0000021,0.0000521,0.|DipoleDeriv=0.5332808,0.0000 253,0.,0.0000486,0.5332431,0.,0.,0.,0.474549,-0.2653557,0.020859,0.,0. 0209045,-0.0901688,0.,0.,0.,-0.1581718,-0.1158861,0.0654043,0.,0.06538 13,-0.2395535,0.,0.,0.,-0.1581939,-0.152039,-0.0862885,0.,-0.0863343,- 0.2035209,0.,0.,0.,-0.1581832|Polar=15.869307,-0.0008856,15.8697612,0. ,0.,8.1842635|PG=CS [SG(B1H3)]|NImag=0||0.41905732,-0.00007270,0.41908 927,0.,0.,0.12141517,-0.23633626,0.02303561,0.,0.24771869,0.02303599,- 0.04304969,0.,-0.02518151,0.03638996,0.,0.,-0.04048000,0.,0.,0.0134940 9,-0.07144652,0.07220841,0.,-0.00382852,0.01816466,0.,0.06743419,0.072 20948,-0.20796840,0.,-0.00039467,0.00146993,0.,-0.07894625,0.21669901, 0.,0.,-0.04045781,0.,0.,0.01349797,0.,0.,0.01346656,-0.11127453,-0.095 17133,0.,-0.00755390,-0.01601914,0.,0.00784085,0.00713145,0.,0.1109875 8,-0.09517277,-0.16807118,0.,0.00254057,0.00518981,0.,-0.01142681,-0.0 1020054,0.,0.10405901,0.17308191,0.,0.,-0.04047735,0.,0.,0.01348794,0. ,0.,0.01349327,0.,0.,0.01349613||0.00000029,0.00002865,0.,-0.00000978, -0.00001416,0.,-0.00000133,-0.00001377,0.,0.00001082,-0.00000071,0.||| @ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND 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 Tue Feb 25 14:55:33 2014.