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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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 08-Mar-2013 ****************************************** %chk=G:\computational labs\module 3\diels alder\rl_ethylenemo.chk ---------------------------- # freq am1 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=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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; ----------- ethylene MO ----------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.65756 0. 0. C -0.65756 0. 0. H 1.22484 0.91155 0. H 1.22484 -0.91155 0. H -1.22484 -0.91155 0. H -1.22484 0.91155 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 6 0 0.657560 0.000000 0.000000 2 6 0 -0.657560 0.000000 0.000000 3 1 0 1.224836 0.911553 0.000000 4 1 0 1.224836 -0.911553 0.000000 5 1 0 -1.224836 -0.911553 0.000000 6 1 0 -1.224836 0.911553 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315120 0.000000 3 H 1.073653 2.091493 0.000000 4 H 1.073653 2.091493 1.823106 0.000000 5 H 2.091493 1.073653 3.053621 2.449671 0.000000 6 H 2.091493 1.073653 2.449671 3.053621 1.823106 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.657560 2 6 0 0.000000 0.000000 -0.657560 3 1 0 0.000000 0.911553 1.224836 4 1 0 0.000000 -0.911553 1.224836 5 1 0 0.000000 -0.911553 -1.224836 6 1 0 0.000000 0.911553 -1.224836 --------------------------------------------------------------------- Rotational constants (GHZ): 150.8718719 30.7687137 25.5566972 Standard basis: VSTO-6G (5D, 7F) There are 3 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 2 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.3340927764 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F NBF= 3 0 1 2 0 3 2 1 NBsUse= 12 1.00D-04 NBFU= 3 0 1 2 0 3 2 1 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (B3G) (AG) (B1U) The electronic state of the initial guess is 1-AG. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=878938. Fock symm off for IB=3 I1= 1 I= 4 J= 1 Cut=1.00D-07 Err=6.20D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.283157226463E-01 A.U. after 10 cycles Convg = 0.4497D-09 -V/T = 1.0040 Range of M.O.s used for correlation: 1 12 NBasis= 12 NAE= 6 NBE= 6 NFC= 0 NFV= 0 NROrb= 12 NOA= 6 NOB= 6 NVA= 6 NVB= 6 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=800986. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4. LinEq1: Iter= 0 NonCon= 9 RMS=5.41D-01 Max=2.79D+00 AX will form 9 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 9 RMS=4.89D-02 Max=2.25D-01 LinEq1: Iter= 2 NonCon= 8 RMS=4.69D-03 Max=1.70D-02 LinEq1: Iter= 3 NonCon= 8 RMS=4.32D-04 Max=1.88D-03 LinEq1: Iter= 4 NonCon= 8 RMS=3.04D-05 Max=1.34D-04 LinEq1: Iter= 5 NonCon= 8 RMS=2.02D-06 Max=7.95D-06 LinEq1: Iter= 6 NonCon= 3 RMS=1.83D-07 Max=8.10D-07 LinEq1: Iter= 7 NonCon= 0 RMS=8.50D-09 Max=4.68D-08 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. Isotropic polarizability for W= 0.000000 15.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (AG) (B3G) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -1.23601 -0.81125 -0.59036 -0.52685 -0.43972 Alpha occ. eigenvalues -- -0.39171 Alpha virt. eigenvalues -- 0.05300 0.15228 0.16751 0.19147 0.20830 Alpha virt. eigenvalues -- 0.21199 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.214488 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.214488 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.892756 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.892756 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.892756 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892756 Mulliken atomic charges: 1 1 C -0.214488 2 C -0.214488 3 H 0.107244 4 H 0.107244 5 H 0.107244 6 H 0.107244 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.177589 2 C -0.177589 3 H 0.088795 4 H 0.088795 5 H 0.088795 6 H 0.088795 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.733409277641D+01 E-N=-3.948851842951D+01 KE=-7.131245363791D+00 Exact polarizability: 3.556 0.000 15.021 0.000 0.000 28.909 Approx polarizability: 2.529 0.000 8.711 0.000 0.000 20.858 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 --- -474.6180 -294.5426 -236.2331 -0.0002 -0.0002 0.0000 Low frequencies --- 714.4888 755.3386 964.4343 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 B2U AU B3U Frequencies -- 714.4888 755.3386 964.4343 Red. masses -- 1.0478 1.0078 1.1607 Frc consts -- 0.3151 0.3388 0.6361 IR Inten -- 0.7694 0.0000 97.7861 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.00 0.00 0.00 0.08 0.00 0.00 2 6 0.00 -0.04 0.00 0.00 0.00 0.00 0.08 0.00 0.00 3 1 0.00 0.25 -0.43 0.50 0.00 0.00 -0.50 0.00 0.00 4 1 0.00 0.25 0.43 -0.50 0.00 0.00 -0.50 0.00 0.00 5 1 0.00 0.25 -0.43 0.50 0.00 0.00 -0.50 0.00 0.00 6 1 0.00 0.25 0.43 -0.50 0.00 0.00 -0.50 0.00 0.00 4 5 6 B2G B3G AG Frequencies -- 964.8159 1112.4563 1350.4374 Red. masses -- 1.5207 1.5576 1.0093 Frc consts -- 0.8341 1.1358 1.0844 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 0.00 0.00 0.16 0.00 0.00 0.00 0.01 2 6 -0.15 0.00 0.00 0.00 -0.16 0.00 0.00 0.00 -0.01 3 1 -0.49 0.00 0.00 0.00 -0.16 0.46 0.00 -0.25 0.43 4 1 -0.49 0.00 0.00 0.00 -0.16 -0.46 0.00 0.25 0.43 5 1 0.49 0.00 0.00 0.00 0.16 -0.46 0.00 0.25 -0.43 6 1 0.49 0.00 0.00 0.00 0.16 0.46 0.00 -0.25 -0.43 7 8 9 B1U AG B3G Frequencies -- 1359.0084 1867.2108 3337.8490 Red. masses -- 1.1107 7.7173 1.0982 Frc consts -- 1.2086 15.8526 7.2092 IR Inten -- 2.0517 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 0.55 0.00 -0.06 0.00 2 6 0.00 0.00 0.07 0.00 0.00 -0.55 0.00 0.06 0.00 3 1 0.00 0.29 -0.41 0.00 0.29 0.11 0.00 0.41 0.28 4 1 0.00 -0.29 -0.41 0.00 -0.29 0.11 0.00 0.41 -0.28 5 1 0.00 0.29 -0.41 0.00 -0.29 -0.11 0.00 -0.41 -0.28 6 1 0.00 -0.29 -0.41 0.00 0.29 -0.11 0.00 -0.41 0.28 10 11 12 B2U AG B1U Frequencies -- 3370.6395 3385.7875 3392.9672 Red. masses -- 1.1119 1.0555 1.0489 Frc consts -- 7.4429 7.1291 7.1144 IR Inten -- 13.7280 0.0000 34.9541 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 2 6 0.00 0.07 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 3 1 0.00 -0.41 -0.28 0.00 -0.43 -0.26 0.00 0.43 0.26 4 1 0.00 -0.41 0.28 0.00 0.43 -0.26 0.00 -0.43 0.26 5 1 0.00 -0.41 -0.28 0.00 0.43 0.26 0.00 0.43 0.26 6 1 0.00 -0.41 0.28 0.00 -0.43 0.26 0.00 -0.43 0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 28.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 11.96208 58.65507 70.61715 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Rotational temperatures (Kelvin) 7.24070 1.47666 1.22653 Rotational constants (GHZ): 150.87187 30.76871 25.55670 Zero-point vibrational energy 135031.1 (Joules/Mol) 32.27320 (Kcal/Mol) Vibrational temperatures: 1027.99 1086.76 1387.60 1388.15 1600.57 (Kelvin) 1942.98 1955.31 2686.50 4802.41 4849.59 4871.39 4881.72 Zero-point correction= 0.051431 (Hartree/Particle) Thermal correction to Energy= 0.054590 Thermal correction to Enthalpy= 0.055534 Thermal correction to Gibbs Free Energy= 0.030554 Sum of electronic and zero-point Energies= 0.079746 Sum of electronic and thermal Energies= 0.082905 Sum of electronic and thermal Enthalpies= 0.083849 Sum of electronic and thermal Free Energies= 0.058870 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.255 8.862 52.574 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 15.790 Vibrational 32.478 2.900 0.857 Q Log10(Q) Ln(Q) Total Bot 0.883090D-14 -14.053995 -32.360520 Total V=0 0.400312D+10 9.602398 22.110339 Vib (Bot) 0.240318D-23 -23.619213 -54.385247 Vib (V=0) 0.108938D+01 0.037181 0.085612 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.629938D+03 2.799298 6.445621 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001192357 0.000000000 0.000000000 2 6 -0.001192357 0.000000000 0.000000000 3 1 0.012041121 0.014799471 0.000000000 4 1 0.012041121 -0.014799471 0.000000000 5 1 -0.012041121 -0.014799471 0.000000000 6 1 -0.012041121 0.014799471 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.014799471 RMS 0.009002762 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 1.03451 Y1 0.00000 0.61323 Z1 0.00000 0.00000 0.11499 X2 -0.72630 0.00000 0.00000 1.03451 Y2 0.00000 -0.07639 0.00000 0.00000 0.61323 Z2 0.00000 0.00000 -0.05424 0.00000 0.00000 X3 -0.12082 -0.14145 0.00000 -0.03328 -0.03222 Y3 -0.14546 -0.26754 0.00000 -0.01043 -0.00088 Z3 0.00000 0.00000 -0.03803 0.00000 0.00000 X4 -0.12082 0.14145 0.00000 -0.03328 0.03222 Y4 0.14546 -0.26754 0.00000 0.01043 -0.00088 Z4 0.00000 0.00000 -0.03803 0.00000 0.00000 X5 -0.03328 -0.03222 0.00000 -0.12082 -0.14145 Y5 -0.01043 -0.00088 0.00000 -0.14546 -0.26754 Z5 0.00000 0.00000 0.00766 0.00000 0.00000 X6 -0.03328 0.03222 0.00000 -0.12082 0.14145 Y6 0.01043 -0.00088 0.00000 0.14546 -0.26754 Z6 0.00000 0.00000 0.00766 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.11499 X3 0.00000 0.14988 Y3 0.00000 0.16424 0.29869 Z3 0.00766 0.00000 0.00000 0.01572 X4 0.00000 0.00792 -0.00893 0.00000 0.14988 Y4 0.00000 0.00893 -0.03125 0.00000 -0.16424 Z4 0.00766 0.00000 0.00000 0.00913 0.00000 X5 0.00000 -0.00319 0.00053 0.00000 -0.00051 Y5 0.00000 0.00053 0.00028 0.00000 0.00004 Z5 -0.03803 0.00000 0.00000 0.01035 0.00000 X6 0.00000 -0.00051 0.00004 0.00000 -0.00319 Y6 0.00000 -0.00004 0.00070 0.00000 -0.00053 Z6 -0.03803 0.00000 0.00000 -0.00483 0.00000 Y4 Z4 X5 Y5 Z5 Y4 0.29869 Z4 0.00000 0.01572 X5 -0.00004 0.00000 0.14988 Y5 0.00070 0.00000 0.16424 0.29869 Z5 0.00000 -0.00483 0.00000 0.00000 0.01572 X6 -0.00053 0.00000 0.00792 -0.00893 0.00000 Y6 0.00028 0.00000 0.00893 -0.03125 0.00000 Z6 0.00000 0.01035 0.00000 0.00000 0.00913 X6 Y6 Z6 X6 0.14988 Y6 -0.16424 0.29869 Z6 0.00000 0.00000 0.01572 ITU= 0 Eigenvalues --- 0.02176 0.02315 0.06960 0.08100 0.11244 Eigenvalues --- 0.13390 0.17665 0.38463 0.62803 0.83191 Eigenvalues --- 0.92506 1.79843 Angle between quadratic step and forces= 31.99 degrees. ClnCor: largest displacement from symmetrization is 1.53D-14 for atom 5. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.48D-31 for atom 1. 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 1.24261 0.00119 0.00000 0.00982 0.00982 1.25243 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 -1.24261 -0.00119 0.00000 -0.00982 -0.00982 -1.25243 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 2.31460 0.01204 0.00000 0.06007 0.06007 2.37467 Y3 1.72259 0.01480 0.00000 0.02068 0.02068 1.74326 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 2.31460 0.01204 0.00000 0.06007 0.06007 2.37467 Y4 -1.72259 -0.01480 0.00000 -0.02068 -0.02068 -1.74326 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -2.31460 -0.01204 0.00000 -0.06007 -0.06007 -2.37467 Y5 -1.72259 -0.01480 0.00000 -0.02068 -0.02068 -1.74326 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -2.31460 -0.01204 0.00000 -0.06007 -0.06007 -2.37467 Y6 1.72259 0.01480 0.00000 0.02068 0.02068 1.74326 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.014799 0.000450 NO RMS Force 0.009003 0.000300 NO Maximum Displacement 0.060070 0.001800 NO RMS Displacement 0.030126 0.001200 NO Predicted change in Energy=-2.070316D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP71|Freq|RAM1|ZDO|C2H4|RL1210|08-Mar-2013|0||# freq am 1 geom=connectivity||ethylene MO||0,1|C,0.65756013,0.,0.|C,-0.65756013 ,0.,0.|H,1.22483557,0.91155293,0.|H,1.22483557,-0.91155293,0.|H,-1.224 83557,-0.91155293,0.|H,-1.22483557,0.91155293,0.||Version=EM64W-G09Rev C.01|State=1-AG|HF=0.0283157|RMSD=4.497e-010|RMSF=9.003e-003|ZeroPoint =0.0514306|Thermal=0.0545896|Dipole=0.,0.,0.|DipoleDeriv=-0.131613,0., 0.,0.,-0.1069564,0.,0.,0.,-0.294198,-0.131613,0.,0.,0.,-0.1069564,0.,0 .,0.,-0.294198,0.0658064,0.020162,0.,0.0671283,0.0534785,0.,0.,0.,0.14 70989,0.0658064,-0.020162,0.,-0.0671283,0.0534785,0.,0.,0.,0.1470989,0 .0658064,0.020162,0.,0.0671283,0.0534785,0.,0.,0.,0.1470989,0.0658064, -0.020162,0.,-0.0671283,0.0534785,0.,0.,0.,0.1470989|Polar=28.9088401, 0.,15.0206297,0.,0.,3.5563119|HyperPolar=0.,0.,0.,0.,0.,0.,0.,0.,0.,0. |PG=D02H [C2"(C1.C1),SG(H4)]|NImag=0||1.03451177,0.,0.61323044,0.,0.,0 .11498947,-0.72629974,0.,0.,1.03451177,0.,-0.07638883,0.,0.,0.61323044 ,0.,0.,-0.05424323,0.,0.,0.11498947,-0.12082139,-0.14144990,0.,-0.0332 8462,-0.03221919,0.,0.14988190,-0.14546173,-0.26754173,0.,-0.01042529, -0.00087906,0.,0.16424451,0.29869309,0.,0.,-0.03802856,0.,0.,0.0076554 2,0.,0.,0.01571637,-0.12082139,0.14144990,0.,-0.03328462,0.03221919,0. ,0.00792239,-0.00893143,0.,0.14988190,0.14546173,-0.26754173,0.,0.0104 2529,-0.00087906,0.,0.00893143,-0.03124664,0.,-0.16424451,0.29869309,0 .,0.,-0.03802856,0.,0.,0.00765542,0.,0.,0.00913205,0.,0.,0.01571637,-0 .03328462,-0.03221919,0.,-0.12082139,-0.14144990,0.,-0.00319145,0.0005 3356,0.,-0.00050683,-0.00004039,0.,0.14988190,-0.01042529,-0.00087906, 0.,-0.14546173,-0.26754173,0.,0.00053356,0.00027785,0.,0.00004039,0.00 069648,0.,0.16424451,0.29869309,0.,0.,0.00765542,0.,0.,-0.03802856,0., 0.,0.01035024,0.,0.,-0.00482550,0.,0.,0.01571637,-0.03328462,0.0322191 9,0.,-0.12082139,0.14144990,0.,-0.00050683,0.00004039,0.,-0.00319145,- 0.00053356,0.,0.00792239,-0.00893143,0.,0.14988190,0.01042529,-0.00087 906,0.,0.14546173,-0.26754173,0.,-0.00004039,0.00069648,0.,-0.00053356 ,0.00027785,0.,0.00893143,-0.03124664,0.,-0.16424451,0.29869309,0.,0., 0.00765542,0.,0.,-0.03802856,0.,0.,-0.00482550,0.,0.,0.01035024,0.,0., 0.00913205,0.,0.,0.01571637||-0.00119236,0.,0.,0.00119236,0.,0.,-0.012 04112,-0.01479947,0.,-0.01204112,0.01479947,0.,0.01204112,0.01479947,0 .,0.01204112,-0.01479947,0.|||@ ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB. YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 08 21:40:58 2013.