MacSPARTAN '14 Semi-Empirical Program: (x86/Darwin) build 14.119 M0001 Estimating Force Constant matrix by central-differences Calculating Hessian Memory Used: 3.627 Mb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 2.98 Semi-Empirical Program Wall Time: 4.10 MacSPARTAN '14 Quantum Mechanics Program: (x86/Darwin) build 14.119 Job type: Transition state search. Method: RB3LYP Basis set: 6-31G(D) Number of shells: 90 Number of basis functions: 277 Charge : -1 Multiplicity: 1 Parallel Job: 4 threads SCF model: A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization Optimization: Step Energy Max Grad. Max Dist. 1 -765.759013 0.011685 0.090415 5 2 -765.762564 0.006636 0.086946 4 3 -765.764373 0.005246 0.078213 5 4 -765.764381 0.005008 0.080605 5 5 -765.764482 0.004380 0.072787 4 6 -765.764472 0.003754 0.076169 4 7 -765.764470 0.004126 0.080879 4 8 -765.764500 0.003304 0.091326 4 9 -765.764534 0.003591 0.085427 4 10 -765.764561 0.003008 0.070106 4 11 -765.764593 0.002832 0.026125 4 12 -765.764607 0.002690 0.029080 4 13 -765.764611 0.002712 0.028101 4 14 -765.764608 0.002626 0.029986 4 15 -765.764612 0.002621 0.029558 4 16 -765.764614 0.002665 0.035408 4 17 -765.764614 0.002625 0.029526 4 18 -765.764621 0.002610 0.030048 4 19 -765.764619 0.002597 0.029709 4 20 -765.764630 0.002553 0.027070 3 21 -765.764631 0.002486 0.033804 3 22 -765.764646 0.002410 0.027062 3 23 -765.764652 0.002304 0.032701 3 24 -765.764668 0.002147 0.031645 3 25 -765.764682 0.002055 0.029039 2 26 -765.764691 0.001938 0.030411 2 27 -765.764702 0.001789 0.030142 2 28 -765.764713 0.001675 0.030295 2 29 -765.764722 0.001586 0.031816 1 30 -765.764739 0.001229 0.009962 2 31 -765.764741 0.001214 0.009994 2 32 -765.764744 0.001174 0.011143 1 33 -765.764748 0.001103 0.009122 2 34 -765.764750 0.001067 0.010507 2 35 -765.764753 0.001049 0.008710 2 36 -765.764754 0.001033 0.010842 1 37 -765.764758 0.000961 0.009562 1 38 -765.764761 0.000880 0.010135 1 39 -765.764764 0.000805 0.009429 1 40 -765.764767 0.000734 0.009901 1 41 -765.764770 0.000666 0.009377 1 42 -765.764772 0.000602 0.009937 1 43 -765.764774 0.000538 0.009363 1 44 -765.764776 0.000479 0.010009 1 45 -765.764777 0.000418 0.009307 1 46 -765.764779 0.000363 0.009961 1 47 -765.764780 0.000301 0.009734 1 48 -765.764781 0.000251 0.009649 1 49 -765.764782 0.000189 0.002790 2 50 -765.764782 0.000184 0.002972 1 Job type: Frequency calculation. Method: RB3LYP Basis set: 6-31G(D) Reason for exit: Successful completion Quantum Calculation CPU Time : 36:45.20 Quantum Calculation Wall Time: 41:58.67 MacSPARTAN '14 Semi-Empirical Program: (x86/Darwin) build 14.119 Semi-empirical Property Calculation M0001 Guess from Archive Energy Due to Solvation Solvation Energy SM5.4/A -236.161 Memory Used: 2.937 Mb Reason for exit: Successful completion Semi-Empirical Program CPU Time : .08 Semi-Empirical Program Wall Time: .25 MacSPARTAN '14 Properties Program: (x86/Darwin) build 14.119 Temperature Corrections for 298.15 K Reason for exit: Successful completion Properties CPU Time : .96 Properties Wall Time: 2.08