MacSPARTAN '14 Semi-Empirical Program: (x86/Darwin) build 14.119 M0001 Estimating Force Constant matrix by central-differences Calculating Hessian Memory Used: 983.49 Kb Reason for exit: Successful completion Semi-Empirical Program CPU Time : .52 Semi-Empirical Program Wall Time: 1.64 MacSPARTAN '14 Quantum Mechanics Program: (x86/Darwin) build 14.119 Job type: Transition state search. Method: UHF Basis set: 3-21G(*) Number of shells: 40 Number of basis functions: 76 Multiplicity: 2 SCF model: An unrestricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization Optimization: Step Energy Max Grad. Max Dist. 1 -232.238309 0.005335 0.079566 2 2 -232.238266 0.005151 0.054399 1 3 -232.237923 0.003213 0.075577 2 4 -232.237928 0.006048 0.078211 2 5 -232.237862 0.002855 0.028182 2 6 -232.237887 0.002784 0.031020 1 7 -232.237899 0.002308 0.030126 2 8 -232.237903 0.002024 0.032591 1 9 -232.237907 0.001589 0.029515 1 10 -232.237903 0.001001 0.010368 1 11 -232.237903 0.000871 0.010263 1 12 -232.237901 0.000612 0.009587 2 13 -232.237901 0.000728 0.010343 1 14 -232.237900 0.000505 0.009385 1 15 -232.237899 0.000280 0.008849 1 Job type: Frequency calculation. Method: UHF Basis set: 3-21G(*) Reason for exit: Successful completion Quantum Calculation CPU Time : 34.59 Quantum Calculation Wall Time: 37.47 MacSPARTAN '14 Semi-Empirical Program: (x86/Darwin) build 14.119 Semi-empirical Property Calculation M0001 Solvation implemented only for closed shell systems Energy Due to Solvation Memory Used: 633.88 Kb Reason for exit: Successful completion Semi-Empirical Program CPU Time : .01 Semi-Empirical Program Wall Time: .12 MacSPARTAN '14 Properties Program: (x86/Darwin) build 14.119 Temperature Corrections for 298.15 K Reason for exit: Successful completion Properties CPU Time : .15 Properties Wall Time: 1.27