MacSPARTAN '08 Semi-Empirical Program: (x86/Darwin) build 131 M0001 Run type: Geometry optimization (Analytical Gradient) (MM/Amide correction used) Model: RHF/PM3 Number of shells: 8 4 S shells 4 P shells Number of basis functions: 16 Number of electrons: 28 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Point Group = C1 Order = 1 Nsymop = 1 This system has 6 degrees of freedom ********************************************************** * Optimization is subject to the following Constraints * * (angstroms and degrees) * * * * Angle 2 1 3 set to 175.000 * * currently 174.082 * * * ********************************************************** Initial Hessian option Hessian from -31G(d) calculation used. Max. Max. Neg. Cycle Energy Grad. Dist. Eigen 1 -66.1923 0.05904 0.02449 2 -70.0897 0.02130 0.01483 3 -70.5443 0.00682 0.00194 4 -70.5722 0.00124 0.00169 5 -70.5778 0.00007 0.00008 ** Final Values for requested Constraints ** Angle 2 1 3 is 175.000 degrees M0001 Heat of Formation: -70.578 kJ/mol Energy Due to Solvation Solvation Energy SM5.4/P -41.014 Memory Used: 146.78 Kb Reason for exit: Successful completion Semi-Empirical Program CPU Time : .02 Semi-Empirical Program Wall Time: 4.91 SPARTAN PROPERTIES PACKAGE: MAC/P4 build 131 Reason for exit: Successful completion Properties CPU Time : .06 Properties Wall Time: 4.80 molecule M0001 terminated normally End- molecule "M0001" Sun Mar 10 19:36:23 2013