MacSPARTAN '08 Quantum Mechanics Program: (x86/Darwin) build 131v4 Job type: Geometry optimization. Method: RB3LYP Basis set: 6-31G(D) Number of shells: 62 Number of basis functions: 161 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 -441.678229 0.000254 0.016340 2 -441.677990 0.010274 0.052270 3 -441.678144 0.002869 0.122902 4 -441.676423 0.018379 0.053805 5 -441.678129 0.002886 0.116126 6 -441.678088 0.003537 0.052880 7 -441.678069 0.005273 0.129026 8 -441.677693 0.008084 0.072791 9 -441.678228 0.000856 0.020567 10 -441.678233 0.000270 0.004899 11 -441.678234 0.000211 0.005097 12 -441.678234 0.000098 0.002673 Reason for exit: Successful completion Quantum Calculation CPU Time : 9:21.70 Quantum Calculation Wall Time: 12:51.27 MacSPARTAN '08 Quantum Mechanics Program: (x86/Darwin) build 131v4 Job type: Single point. Excited States: 6 Method: RB3LYP Basis set: 6-31G(D) Number of shells: 62 Number of basis functions: 161 Multiplicity: 1 SCF model: A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF total energy: -441.6782550 hartrees Reason for exit: Successful completion Quantum Calculation CPU Time : 4:54.27 Quantum Calculation Wall Time: 6:01.26 MacSPARTAN '08 Semi-Empirical Program: (x86/Darwin) build 131 Semi-empirical Property Calculation LEUCINE Guess from Archive Energy Due to Solvation Solvation Energy SM5.4/A -19.833 Memory Used: 1.094 Mb Reason for exit: Successful completion Semi-Empirical Program CPU Time : .03 Semi-Empirical Program Wall Time: 5.33 SPARTAN PROPERTIES PACKAGE: MAC/P4 build 131 Reason for exit: Successful completion Properties CPU Time : .51 Properties Wall Time: 5.38 molecule M0001 terminated normally End- molecule "M0001" Tue Jan 17 11:27:51 2012