Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5724. 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 24-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\si211\3rdyearinorganiccomp\SI_BH3_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 Freq-631 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. H 0. 1.1923 0. H 1.03256 -0.59615 0. H -1.03256 -0.59615 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 0.000000 0.000000 2 1 0 0.000000 1.192303 0.000000 3 1 0 1.032564 -0.596151 0.000000 4 1 0 -1.032564 -0.596151 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192303 0.000000 3 H 1.192303 2.065129 0.000000 4 H 1.192303 2.065129 2.065129 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.192303 0.000000 3 1 0 1.032564 -0.596151 0.000000 4 1 0 -1.032564 -0.596151 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1623452 235.1623452 117.5811726 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 15 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4261514177 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 4.19D-02 NBF= 15 2 8 5 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 2 8 5 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 (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=991959. 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) = -26.6153236269 A.U. after 9 cycles NFock= 9 Conv=0.13D-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=970043. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.16D-15 1.11D-08 XBig12= 8.58D+00 2.15D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.16D-15 1.11D-08 XBig12= 6.51D-02 1.44D-01. 9 vectors produced by pass 2 Test12= 1.16D-15 1.11D-08 XBig12= 9.80D-05 4.87D-03. 8 vectors produced by pass 3 Test12= 1.16D-15 1.11D-08 XBig12= 9.83D-07 5.52D-04. 7 vectors produced by pass 4 Test12= 1.16D-15 1.11D-08 XBig12= 2.70D-10 8.00D-06. 3 vectors produced by pass 5 Test12= 1.16D-15 1.11D-08 XBig12= 8.70D-14 1.08D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 45 with 9 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 (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.77139 -0.51254 -0.35080 -0.35080 Alpha virt. eigenvalues -- -0.06605 0.16840 0.17929 0.17929 0.38114 Alpha virt. eigenvalues -- 0.38114 0.44414 0.47384 0.90329 0.90329 Alpha virt. eigenvalues -- 0.91302 1.17085 1.17085 1.57604 1.62064 Alpha virt. eigenvalues -- 1.62064 2.00618 2.21193 2.39236 2.39236 Alpha virt. eigenvalues -- 2.55217 2.55217 3.00187 3.24493 3.24493 Alpha virt. eigenvalues -- 3.46265 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673012 0.410818 0.410818 0.410818 2 H 0.410818 0.671538 -0.025422 -0.025422 3 H 0.410818 -0.025422 0.671538 -0.025422 4 H 0.410818 -0.025422 -0.025422 0.671538 Mulliken charges: 1 1 B 0.094535 2 H -0.031512 3 H -0.031512 4 H -0.031512 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 APT charges: 1 1 B 0.513673 2 H -0.171216 3 H -0.171222 4 H -0.171222 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.000012 Electronic spatial extent (au): = 33.8251 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0170 YY= -9.0170 ZZ= -6.9774 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6799 YY= -0.6799 ZZ= 1.3597 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1135 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1135 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5334 YYYY= -22.5334 ZZZZ= -6.6223 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5111 XXZZ= -5.0903 YYZZ= -5.0903 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.426151417676D+00 E-N=-7.542510141564D+01 KE= 2.631799121937D+01 Symmetry A1 KE= 2.486143651532D+01 Symmetry A2 KE= 5.915086582809D-34 Symmetry B1 KE= 1.456554704049D+00 Symmetry B2 KE= 3.774508300129D-33 Exact polarizability: 15.869 0.000 15.869 0.000 0.000 8.184 Approx polarizability: 18.729 0.000 18.729 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 --- -8.3721 -1.7825 -0.0054 0.5908 5.9632 6.2239 Low frequencies --- 1162.9637 1213.1607 1213.1634 Diagonal vibrational polarizability: 0.7180395 0.7179393 1.8415545 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 A2" E' E' Frequencies -- 1162.9637 1213.1607 1213.1634 Red. masses -- 1.2531 1.1072 1.1072 Frc consts -- 0.9985 0.9601 0.9601 IR Inten -- 92.5516 14.0536 14.0572 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 0.00 0.10 0.00 -0.10 0.00 0.00 2 1 0.00 0.00 -0.57 0.00 0.08 0.00 0.81 0.00 0.00 3 1 0.00 0.00 -0.57 -0.39 -0.59 0.00 0.14 0.39 0.00 4 1 0.00 0.00 -0.57 0.39 -0.59 0.00 0.14 -0.39 0.00 4 5 6 A1' E' E' Frequencies -- 2582.3901 2715.5711 2715.5722 Red. masses -- 1.0078 1.1273 1.1273 Frc consts -- 3.9599 4.8981 4.8981 IR Inten -- 0.0000 126.3262 126.3167 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.11 0.00 2 1 0.00 0.58 0.00 0.02 0.00 0.00 0.00 -0.81 0.00 3 1 0.50 -0.29 0.00 -0.60 0.36 0.00 0.36 -0.19 0.00 4 1 -0.50 -0.29 0.00 -0.60 -0.36 0.00 -0.36 -0.19 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 -- 7.67445 7.67445 15.34890 X -0.44721 0.89443 0.00000 Y 0.89443 0.44721 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 11.28600 11.28600 5.64300 Rotational constants (GHZ): 235.16235 235.16235 117.58117 Zero-point vibrational energy 69400.3 (Joules/Mol) 16.58707 (Kcal/Mol) Vibrational temperatures: 1673.24 1745.47 1745.47 3715.48 3907.10 (Kelvin) 3907.10 Zero-point correction= 0.026433 (Hartree/Particle) Thermal correction to Energy= 0.029317 Thermal correction to Enthalpy= 0.030261 Thermal correction to Gibbs Free Energy= 0.008882 Sum of electronic and zero-point Energies= -26.588890 Sum of electronic and thermal Energies= -26.586007 Sum of electronic and thermal Enthalpies= -26.585062 Sum of electronic and thermal Free Energies= -26.606442 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.397 6.587 44.997 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 11.006 Vibrational 16.619 0.626 0.127 Q Log10(Q) Ln(Q) Total Bot 0.821580D-04 -4.085350 -9.406866 Total V=0 0.118315D+09 8.073039 18.588859 Vib (Bot) 0.700968D-12 -12.154302 -27.986314 Vib (V=0) 0.100946D+01 0.004087 0.009411 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.567258D+02 1.753781 4.038230 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000014582 0.000000000 3 1 0.000012628 -0.000007291 0.000000000 4 1 -0.000012628 -0.000007291 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014582 RMS 0.000007291 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 0.41911 Y1 0.00000 0.41911 Z1 0.00000 0.00000 0.12140 X2 -0.04035 0.00000 0.00000 0.03344 Y2 0.00000 -0.23906 0.00000 0.00000 0.25069 Z2 0.00000 0.00000 -0.04047 0.00000 0.00000 X3 -0.18938 0.08604 0.00000 0.00346 -0.00125 Y3 0.08604 -0.09003 0.00000 0.01731 -0.00582 Z3 0.00000 0.00000 -0.04047 0.00000 0.00000 X4 -0.18938 -0.08604 0.00000 0.00346 0.00125 Y4 -0.08604 -0.09003 0.00000 -0.01731 -0.00582 Z4 0.00000 0.00000 -0.04047 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01349 X3 0.00000 0.19638 Y3 0.00000 -0.09407 0.08775 Z3 0.01349 0.00000 0.00000 0.01349 X4 0.00000 -0.01045 -0.00928 0.00000 0.19638 Y4 0.00000 0.00928 0.00809 0.00000 0.09407 Z4 0.01349 0.00000 0.00000 0.01349 0.00000 Y4 Z4 Y4 0.08775 Z4 0.00000 0.01349 ITU= 0 Eigenvalues --- 0.07544 0.07544 0.13869 0.25434 0.56264 Eigenvalues --- 0.56264 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 8.50D-11 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.14D-16 for atom 3. 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.25313 0.00001 0.00000 0.00006 0.00006 2.25318 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 1.95126 0.00001 0.00000 0.00005 0.00005 1.95131 Y3 -1.12656 -0.00001 0.00000 -0.00003 -0.00003 -1.12659 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -1.95126 -0.00001 0.00000 -0.00005 -0.00005 -1.95131 Y4 -1.12656 -0.00001 0.00000 -0.00003 -0.00003 -1.12659 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000057 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-1.254038D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP85|Freq|RB3LYP|6-31G(d,p)|B1H3|SI211|24- Feb-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity||BH3 Freq-631||0 ,1|B,0.,0.,0.|H,0.0000000024,1.19230264,0.|H,1.032564374,-0.5961513221 ,0.|H,-1.0325643764,-0.5961513179,0.||Version=EM64W-G09RevD.01|State=1 -A1'|HF=-26.6153236|RMSD=1.315e-009|RMSF=7.291e-006|ZeroPoint=0.026433 2|Thermal=0.029317|Dipole=0.,0.,0.|DipoleDeriv=0.533257,0.,0.,0.,0.533 2051,0.,0.,0.,0.4745579,-0.0877009,0.,0.,0.,-0.2677733,0.,0.,0.,-0.158 1751,-0.2227666,0.077965,0.,0.0779572,-0.1327175,0.,0.,0.,-0.1581833,- 0.2227666,-0.077965,0.,-0.0779572,-0.1327175,0.,0.,0.,-0.1581833|Polar =15.8685224,0.,15.8686154,0.,0.,8.1840582|PG=D03H [O(B1),3C2(H1)]|NIma g=0||0.41910765,0.,0.41910752,0.,0.,0.12140167,-0.04035168,0.,0.,0.033 43670,0.,-0.23905662,0.,0.,0.25069042,0.,0.,-0.04046980,0.,0.,0.013490 84,-0.18937919,0.08604211,0.,0.00345682,-0.00124902,0.,0.19637699,0.08 604178,-0.09002668,0.,0.01731043,-0.00581623,0.,-0.09407362,0.08775013 ,0.,0.,-0.04046787,0.,0.,0.01348948,0.,0.,0.01349084,-0.18937919,-0.08 604211,0.,0.00345682,0.00124902,0.,-0.01045276,-0.00927973,0.,0.196376 99,-0.08604178,-0.09002668,0.,-0.01731043,-0.00581623,0.,0.00927973,0. 00809335,0.,0.09407362,0.08775013,0.,0.,-0.04046787,0.,0.,0.01348948,0 .,0.,0.01348948,0.,0.,0.01349084||0.,0.,0.,0.,-0.00001458,0.,-0.000012 63,0.00000729,0.,0.00001263,0.00000729,0.|||@ ... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 24 17:07:20 2014.