MacSPARTAN '08 MECHANICS PROGRAM: x86/Darwin 131 Frequency Calculation Warning: global charge (+0.00) does not match input file (+1) Adjusted 4 (out of 57) low frequency modes Reason for exit: Successful completion Mechanics CPU Time : .08 Mechanics Wall Time: .67 MacSPARTAN '08 Quantum Mechanics Program: (x86/Darwin) build 131v4 Job type: Geometry optimization. Method: RHF Basis set: 3-21G(*) Number of shells: 53 Number of basis functions: 127 Multiplicity: 1 SCF model: A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization Optimization: Step Energy Max Grad. Max Dist. 1 -2513.048008 0.016752 0.129450 2 -2513.049957 0.008009 0.168811 3 -2513.050692 0.004213 0.150962 4 -2513.051131 0.001978 0.159207 5 -2513.051268 0.001955 0.177288 6 -2513.051448 0.001043 0.173837 7 -2513.051559 0.000894 0.169744 8 -2513.051620 0.000958 0.166480 9 -2513.051669 0.000758 0.152147 10 -2513.051692 0.000707 0.034305 11 -2513.051710 0.000397 0.080216 12 -2513.051719 0.000378 0.158044 13 -2513.051736 0.000592 0.139103 14 -2513.051758 0.000742 0.130524 15 -2513.051785 0.000820 0.133984 16 -2513.051812 0.000648 0.133236 17 -2513.051830 0.000769 0.213901 18 -2513.051840 0.000890 0.118076 19 -2513.051853 0.000654 0.044067 20 -2513.051859 0.000177 0.069033 21 -2513.051862 0.000176 0.058916 22 -2513.051863 0.000155 0.034731 23 -2513.051864 0.000116 0.017698 Reason for exit: Successful completion Quantum Calculation CPU Time : 5:41.88 Quantum Calculation Wall Time: 6:39.86 SPARTAN PROPERTIES PACKAGE: MAC/P4 build 131 Reason for exit: Successful completion Properties CPU Time : .34 Properties Wall Time: 1.01 molecule M0001 terminated normally End- molecule "M0001" Wed Jul 10 09:52:08 2013