MacSPARTAN '08 MECHANICS PROGRAM: x86/Darwin 131 Frequency Calculation Warning: global charge (+0.00) does not match input file (+1) Warning: global charge (+0.00) does not match input file (+1) Adjusted 5 (out of 57) low frequency modes Reason for exit: Successful completion Mechanics CPU Time : .08 Mechanics Wall Time: .69 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 -2512.946513 0.044259 0.280141 2 -2512.970809 0.012709 0.171002 3 -2512.978531 0.006933 0.173410 4 -2512.981523 0.007213 0.131628 5 -2512.982013 0.010245 0.048054 6 -2512.982393 0.001663 0.020029 7 -2512.982417 0.001675 0.017439 8 -2512.982431 0.000425 0.029334 9 -2512.982440 0.000457 0.027565 10 -2512.982448 0.000428 0.032285 11 -2512.982456 0.000328 0.025969 12 -2512.982462 0.000635 0.086947 13 -2512.982443 0.002314 0.062644 14 -2512.982471 0.000227 0.014353 15 -2512.982475 0.000218 0.068120 16 -2512.982475 0.001009 0.035440 17 -2512.982480 0.000141 0.011445 18 -2512.982481 0.000172 0.028340 19 -2512.982482 0.000325 0.002490 20 -2512.982483 0.000139 0.005607 Reason for exit: Successful completion Quantum Calculation CPU Time : 4:29.07 Quantum Calculation Wall Time: 5:13.69 SPARTAN PROPERTIES PACKAGE: MAC/P4 build 131 Reason for exit: Successful completion Properties CPU Time : .34 Properties Wall Time: .87 molecule M0001 terminated normally End- molecule "M0001" Wed Jul 10 10:11:35 2013