MacSPARTAN '14 Semi-Empirical Program: (x86/Darwin) build 14.119 M0001 Estimating Force Constant matrix by central-differences Calculating Hessian Memory Used: 1.711 Mb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 1.32 Semi-Empirical Program Wall Time: 2.44 MacSPARTAN '14 Quantum Mechanics Program: (x86/Darwin) build 14.119 Job type: Transition state search. Method: RB3LYP Basis set: 6-31G* & LANL2DZ>Kr Number of shells: 66 Number of basis functions: 176 Multiplicity: 1 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 -3204.943072 0.020634 0.079224 5 2 -3204.946647 0.007606 0.106562 5 3 -3204.947432 0.006604 0.078884 4 4 -3204.948136 0.005637 0.101337 4 5 -3204.948444 0.004959 0.116903 3 6 -3204.948468 0.004949 0.095509 2 7 -3204.948666 0.004387 0.096001 2 8 -3204.948971 0.003413 0.098501 2 9 -3204.949019 0.002529 0.037645 2 10 -3204.949020 0.002586 0.037817 1 11 -3204.949012 0.001728 0.035930 1 12 -3204.949024 0.002129 0.039418 2 13 -3204.949033 0.002224 0.038139 2 14 -3204.949016 0.002698 0.037628 2 15 -3204.949013 0.002453 0.037890 2 16 -3204.948985 0.004955 0.097342 2 17 -3204.949024 0.003456 0.090740 2 18 -3204.949024 0.002618 0.030067 2 19 -3204.949023 0.002630 0.028596 1 20 -3204.949027 0.002159 0.027521 1 21 -3204.949033 0.002076 0.040253 1 22 -3204.948982 0.001943 0.040545 2 23 -3204.948983 0.004002 0.077902 2 24 -3204.948871 0.006098 0.074211 2 25 -3204.948679 0.006614 0.082736 2 26 -3204.948708 0.003596 0.085591 2 27 -3204.948667 0.003632 0.087545 2 28 -3204.948642 0.002459 0.032320 2 29 -3204.948681 0.002265 0.041686 1 30 -3204.948726 0.002145 0.040635 1 31 -3204.948775 0.001812 0.039739 1 32 -3204.948830 0.001779 0.035545 1 33 -3204.948888 0.001359 0.010095 1 34 -3204.948908 0.001393 0.009045 1 35 -3204.948929 0.001242 0.009716 1 36 -3204.948949 0.001291 0.009431 1 37 -3204.948969 0.001138 0.010147 1 38 -3204.948989 0.001199 0.009609 1 39 -3204.949008 0.001039 0.010129 1 40 -3204.949028 0.001124 0.010012 1 41 -3204.949046 0.000949 0.009798 1 42 -3204.949064 0.001045 0.010295 1 43 -3204.949081 0.000883 0.010137 1 44 -3204.949098 0.000958 0.010314 1 45 -3204.949114 0.000830 0.010500 1 46 -3204.949131 0.000855 0.010416 1 47 -3204.949146 0.000768 0.010542 1 48 -3204.949161 0.000750 0.010391 1 49 -3204.949175 0.000696 0.010600 1 50 -3204.949189 0.000659 0.010420 1 51 -3204.949202 0.000620 0.010598 1 52 -3204.949215 0.000575 0.010422 1 53 -3204.949226 0.000544 0.010543 1 54 -3204.949237 0.000497 0.010399 1 55 -3204.949247 0.000470 0.010483 1 56 -3204.949257 0.000425 0.010371 1 57 -3204.949266 0.000400 0.010418 1 58 -3204.949275 0.000358 0.010420 1 59 -3204.949283 0.000320 0.010417 1 60 -3204.949290 0.000284 0.010410 1 61 -3204.949297 0.000255 0.010192 1 62 -3204.949303 0.000231 0.010216 1 63 -3204.949309 0.000211 0.010349 1 64 -3204.949314 0.000182 0.003106 1 65 -3204.949315 0.000179 0.003107 1 66 -3204.949317 0.000176 0.003107 1 67 -3204.949318 0.000174 0.003107 1 68 -3204.949319 0.000172 0.003107 1 69 -3204.949321 0.000170 0.003107 1 70 -3204.949322 0.000168 0.003107 1 71 -3204.949323 0.000166 0.003107 1 72 -3204.949324 0.000165 0.003106 1 73 -3204.949325 0.000163 0.003106 1 74 -3204.949326 0.000162 0.003106 1 75 -3204.949327 0.000161 0.003105 1 Job type: Frequency calculation. Method: RB3LYP Basis set: 6-31G* & LANL2DZ>Kr Reason for exit: Successful completion Quantum Calculation CPU Time : 1:07:39.37 Quantum Calculation Wall Time: 1:10:09.54 MacSPARTAN '14 Properties Program: (x86/Darwin) build 14.119 Temperature Corrections for 298.15 K Reason for exit: Successful completion Properties CPU Time : .62 Properties Wall Time: 1.73