Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5980. 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 08-Oct-2013 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\KRM_bh3_freq.chk Default route: MaxDisk=10GB ------------------------------------------ # freq b3lyp/6-31+g(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=111,11=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 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. H 0. 1.19349 0. H 1.03359 -0.59675 0. H -1.03359 -0.59675 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 1.193490 0.000000 3 1 0 1.033593 -0.596745 0.000000 4 1 0 -1.033593 -0.596745 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.193490 0.000000 3 H 1.193490 2.067185 0.000000 4 H 1.193490 2.067185 2.067186 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 1.193490 0.000000 3 1 0 1.033593 -0.596745 0.000000 4 1 0 -1.033593 -0.596745 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.6946690 234.6946690 117.3473345 Standard basis: 6-31+G(d,p) (6D, 7F) There are 17 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 17 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 53 primitive gaussians, 34 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4187634084 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= 34 RedAO= T EigKep= 4.20D-02 NBF= 17 2 9 6 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 9 6 ExpMin= 3.15D-02 ExpMax= 2.07D+03 ExpMxC= 3.11D+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 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (A2") (E') (E') (A1') (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=1062406. 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. SCF Done: E(RB3LYP) = -26.6172230066 A.U. after 7 cycles NFock= 7 Conv=0.62D-09 -V/T= 2.0119 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 4 NBE= 4 NFC= 0 NFV= 0 NROrb= 34 NOA= 4 NOB= 4 NVA= 30 NVB= 30 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=1039741. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.33D-15 1.11D-08 XBig12= 9.65D+00 2.19D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.33D-15 1.11D-08 XBig12= 1.65D-01 2.43D-01. 9 vectors produced by pass 2 Test12= 1.33D-15 1.11D-08 XBig12= 1.94D-04 8.07D-03. 9 vectors produced by pass 3 Test12= 1.33D-15 1.11D-08 XBig12= 3.09D-06 8.45D-04. 8 vectors produced by pass 4 Test12= 1.33D-15 1.11D-08 XBig12= 1.27D-09 2.23D-05. 3 vectors produced by pass 5 Test12= 1.33D-15 1.11D-08 XBig12= 3.11D-13 2.12D-07. InvSVY: IOpt=1 It= 1 EMax= 1.79D-16 Solved reduced A of dimension 47 with 9 vectors. Isotropic polarizability for W= 0.000000 14.48 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') (A2") (E') (E') (A1') (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 -- -6.77681 -0.51750 -0.35601 -0.35601 Alpha virt. eigenvalues -- -0.08000 0.02068 0.04274 0.04274 0.06972 Alpha virt. eigenvalues -- 0.17523 0.17523 0.18773 0.46978 0.46978 Alpha virt. eigenvalues -- 0.52321 0.61211 0.91028 0.91028 0.92653 Alpha virt. eigenvalues -- 1.16543 1.16543 1.58345 1.63806 1.63806 Alpha virt. eigenvalues -- 2.00093 2.21236 2.38597 2.38597 2.54595 Alpha virt. eigenvalues -- 2.54595 3.00701 3.23830 3.23830 3.48974 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.717035 0.410906 0.410906 0.410906 2 H 0.410906 0.655351 -0.024754 -0.024754 3 H 0.410906 -0.024754 0.655351 -0.024754 4 H 0.410906 -0.024754 -0.024754 0.655351 Mulliken charges: 1 1 B 0.050248 2 H -0.016749 3 H -0.016749 4 H -0.016749 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 APT charges: 1 1 B 0.530129 2 H -0.176697 3 H -0.176707 4 H -0.176707 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.000018 Electronic spatial extent (au): = 34.5593 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= -9.3907 YY= -9.3907 ZZ= -7.1767 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7380 YY= -0.7380 ZZ= 1.4760 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0426 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0426 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25.7594 YYYY= -25.7594 ZZZZ= -7.6780 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.5865 XXZZ= -5.7732 YYZZ= -5.7732 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.418763408437D+00 E-N=-7.536271077678D+01 KE= 2.630315649436D+01 Symmetry A1 KE= 2.485262833967D+01 Symmetry A2 KE= 5.875537542722D-34 Symmetry B1 KE= 1.450528154686D+00 Symmetry B2 KE= 3.778674853974D-33 Exact polarizability: 17.501 0.000 17.501 0.000 0.000 8.446 Approx polarizability: 20.094 0.000 20.094 0.000 0.000 10.824 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 --- -0.1876 -0.0897 -0.0055 58.2249 59.0213 59.0216 Low frequencies --- 1158.7987 1206.0665 1206.0689 Diagonal vibrational polarizability: 0.7788019 0.7786758 1.8762390 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 -- 1158.7987 1206.0665 1206.0689 Red. masses -- 1.2531 1.1074 1.1074 Frc consts -- 0.9914 0.9491 0.9491 IR Inten -- 93.6205 13.6158 13.6195 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 -- 2572.4190 2699.6551 2699.6565 Red. masses -- 1.0078 1.1270 1.1270 Frc consts -- 3.9293 4.8396 4.8396 IR Inten -- 0.0000 142.6773 142.6615 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 -- 7.68974 7.68974 15.37948 X -0.44763 0.89422 0.00000 Y 0.89422 0.44763 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 11.26355 11.26355 5.63178 Rotational constants (GHZ): 234.69467 234.69467 117.34733 Zero-point vibrational energy 69040.5 (Joules/Mol) 16.50107 (Kcal/Mol) Vibrational temperatures: 1667.25 1735.26 1735.26 3701.13 3884.20 (Kelvin) 3884.20 Zero-point correction= 0.026296 (Hartree/Particle) Thermal correction to Energy= 0.029181 Thermal correction to Enthalpy= 0.030125 Thermal correction to Gibbs Free Energy= 0.008742 Sum of electronic and zero-point Energies= -26.590927 Sum of electronic and thermal Energies= -26.588042 Sum of electronic and thermal Enthalpies= -26.587098 Sum of electronic and thermal Free Energies= -26.608481 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.312 6.600 45.006 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 11.012 Vibrational 16.534 0.638 0.130 Q Log10(Q) Ln(Q) Total Bot 0.953023D-04 -4.020897 -9.258457 Total V=0 0.118701D+09 8.074455 18.592120 Vib (Bot) 0.810690D-12 -12.091145 -27.840891 Vib (V=0) 0.100973D+01 0.004207 0.009687 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.568955D+02 1.755078 4.041216 ***** 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 -0.000282789 0.000000000 3 1 -0.000244902 0.000141394 0.000000000 4 1 0.000244902 0.000141394 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282789 RMS 0.000141394 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 0.41357 Y1 0.00000 0.41357 Z1 0.00000 0.00000 0.12053 X2 -0.03965 0.00000 0.00000 0.03310 Y2 0.00000 -0.23607 0.00000 0.00000 0.24813 Z2 0.00000 0.00000 -0.04018 0.00000 0.00000 X3 -0.18696 0.08505 0.00000 0.00328 -0.00103 Y3 0.08505 -0.08875 0.00000 0.01714 -0.00603 Z3 0.00000 0.00000 -0.04018 0.00000 0.00000 X4 -0.18696 -0.08505 0.00000 0.00328 0.00103 Y4 -0.08505 -0.08875 0.00000 -0.01714 -0.00603 Z4 0.00000 0.00000 -0.04018 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01348 X3 0.00000 0.19437 Y3 0.00000 -0.09311 0.08686 Z3 0.01335 0.00000 0.00000 0.01348 X4 0.00000 -0.01068 -0.00908 0.00000 0.19437 Y4 0.00000 0.00908 0.00793 0.00000 0.09311 Z4 0.01335 0.00000 0.00000 0.01335 0.00000 Y4 Z4 Y4 0.08686 Z4 0.00000 0.01348 ITU= 0 Eigenvalues --- 0.07463 0.07463 0.13770 0.25238 0.55554 Eigenvalues --- 0.55554 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 2.30D-09 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.20D-15 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 2.25537 -0.00028 0.00000 -0.00112 -0.00112 2.25425 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 1.95321 -0.00024 0.00000 -0.00097 -0.00097 1.95224 Y3 -1.12768 0.00014 0.00000 0.00056 0.00056 -1.12712 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -1.95321 0.00024 0.00000 0.00097 0.00097 -1.95224 Y4 -1.12768 0.00014 0.00000 0.00056 0.00056 -1.12712 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.001120 0.001800 YES RMS Displacement 0.000560 0.001200 YES Predicted change in Energy=-4.752858D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP70|Freq|RB3LYP|6-31+G(d,p)|B1H3|KR411|08 -Oct-2013|0||# freq b3lyp/6-31+g(d,p) geom=connectivity||BH3 frequency ||0,1|B,0.,0.,0.|H,0.0000001704,1.19349,0.|H,1.033592574,-0.5967451476 ,0.|H,-1.0335927444,-0.5967448524,0.||Version=EM64W-G09RevD.01|State=1 -A1'|HF=-26.617223|RMSD=6.213e-010|RMSF=1.414e-004|ZeroPoint=0.0262961 |Thermal=0.0291812|Dipole=0.,0.,0.|DipoleDeriv=0.5565792,0.,0.,0.,0.55 65123,0.,0.,0.,0.4772954,-0.0855479,0.,0.,0.,-0.285461,0.,0.,0.,-0.159 0835,-0.2354992,0.086558,0.,0.0865513,-0.135526,0.,0.,0.,-0.1590947,-0 .2354992,-0.0865579,0.,-0.0865513,-0.1355259,0.,0.,0.,-0.1590947|Polar =17.5013047,0.,17.5012707,0.,0.,8.4460626|PG=D03H [O(B1),3C2(H1)]|NIma g=0||0.41357167,0.,0.41357254,0.,0.,0.12053364,-0.03964862,-0.00000003 ,0.,0.03309705,-0.00000003,-0.23606962,0.,0.00000003,0.24813060,0.,0., -0.04018045,0.,0.,0.01348206,-0.18696292,0.08505300,0.,0.00327516,-0.0 0102625,0.,0.19437219,0.08505272,-0.08875269,0.,0.01714302,-0.00602987 ,0.,-0.09311228,0.08685546,0.,0.,-0.04017852,0.,0.,0.01334920,0.,0.,0. 01348206,-0.18696297,-0.08505297,0.,0.00327516,0.00102625,0.,-0.010682 38,-0.00908463,0.,0.19437224,-0.08505269,-0.08875264,0.,-0.01714303,-0 .00602986,0.,0.00908464,0.00792767,0.,0.09311225,0.08685541,0.,0.,-0.0 4017852,0.,0.,0.01334920,0.,0.,0.01334920,0.,0.,0.01348206||0.,0.,0.,0 .,0.00028279,0.,0.00024490,-0.00014139,0.,-0.00024490,-0.00014139,0.|| |@ KINETICS FACT --------- = ------- MECHANISM FICTION Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 08 15:44:33 2013.