MacSPARTAN '08 Quantum Mechanics Program: (x86/Darwin) build 130v4 Job type: Reading previous wavefunction Job type: Geometry optimization. Method: RB3LYP Basis set: 6-31G(D) Number of shells: 38 Number of basis functions: 115 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 -323.434091 0.034429 0.132751 2 -323.446802 0.011884 0.027332 3 -323.447098 0.004817 0.011941 4 -323.447216 0.000444 0.001473 5 -323.447217 0.000107 0.000455 Reason for exit: Successful completion Quantum Calculation CPU Time : 2:55.19 Quantum Calculation Wall Time: 3:55.19 MacSPARTAN '08 Semi-Empirical Program: (x86/Darwin) build 130 Semi-empirical Property Calculation M0001 Guess from Archive Energy Due to Solvation Solvation Energy SM5.4/A -19.720 Memory Used: 417.76 Kb Reason for exit: Successful completion Semi-Empirical Program CPU Time : .03 Semi-Empirical Program Wall Time: 4.69 SPARTAN PROPERTIES PACKAGE: MAC/P4 build 130 Reason for exit: Successful completion Properties CPU Time : .50 Properties Wall Time: 5.17 SPARTAN GRAPHICS PROGRAM: MAC/P4 build 130 Graphics requests: volume=homo resolution=med pending volume=lumo resolution=med pending volume=density resolution=med pending volume=potential(charges) resolution=med pending Surface Type Property S.mo P.mo Resolution Value Size Time 1 MO 25 0.500 0.032 2.000 0.02 2 MO 26 0.500 0.032 2.000 0.03 3 Density 0.500 0.002 2.000 0.15 4 Elchg 0.500 -5.000 3.000 0.03 Reason for exit: Successful completion Graphics Program CPU Time : .26 Graphics Program Wall Time: 4.94 molecule M0001 terminated normally End- molecule "M0001" Wed Apr 1 14:39:14 2009