MacSPARTAN '08 MECHANICS PROGRAM: x86/Darwin       130


 Frequency Calculation

  Adjusted 2 (out of 36) low frequency modes

  Reason for exit: Successful completion 
  Mechanics CPU Time :          .02
  Mechanics Wall Time:         4.64


MacSPARTAN '08 Semi-Empirical Program:  (x86/Darwin)          build  130       

  M0001                                                                      

  Run type: Geometry optimization 
           (Analytical Gradient)
  Model: RHF/AM1   
  Number of shells:  16
    12 S shells
     4 P shells
  Number of basis functions:   24
  Number of electrons:   26
  Use of molecular symmetry disabled
  Molecular charge:      0
  Spin multiplicity:     1

  Point Group = C1  Order =  1 Nsymop =  1
  This system has   30 degrees of freedom

**********************************************************
*  Optimization is subject to the following Constraints  *
*                 (angstroms and degrees)                *
*                                                        *
*  Dihedral     9   6   1   4       set to   180.00      *
*                                currently   180.00      *
*  Dihedral     6   1   4   5       set to     0.00      *
*                                currently     0.00      *
*                                                        *
**********************************************************

  Initial Hessian option
   Hessian from MMFF94     calculation used.

  Constrained optimization in Cartesian coordinates
  Using Quadratic Penalty Function algorithm
                        Max.      Max.        Neg. 
 Cycle        Energy    Grad.     Dist.       Eigen
     1      -292.9814   0.00528   0.01807
     2      -293.2810   0.01030   0.11892
     3      -292.1666   0.36322   0.07540
     4      -292.1104   0.05964   0.08018
     5      -292.9956   0.04820   0.01892
     6      -293.3249   0.00184   0.00557
     7      -293.3422   0.00132   0.00408
     8      -293.3440   0.00168   0.00305
     9      -293.3508   0.00050   0.00240
    10      -293.3534   0.00017   0.00516
    11      -293.3558   0.00016   0.00782

     Energy difference below 0.50D-03     ** HALTING OPTIMIZATION **

    12      -293.3576   0.00023   0.00039

** Final Values for requested Constraints **
  Dihedral angle   9  6  1  4 is -179.997 degrees
  Dihedral angle   6  1  4  5 is    0.003 degrees

M0001                                                                          


  Heat of Formation:     -293.358 kJ/mol
    
  Energy Due to Solvation
   Solvation Energy SM5.4/A        -18.730
  Memory Used:         464.63 Kb
  Reason for exit: Successful completion
  Semi-Empirical Program CPU Time :          .07
  Semi-Empirical Program Wall Time:         4.73


SPARTAN PROPERTIES PACKAGE: MAC/P4             build 130    
   
   

  Reason for exit: Successful completion 
  Properties CPU Time :          .11
  Properties Wall Time:         4.73

molecule Profile.15 terminated normally



End-   molecule "Profile.15" Fri Mar 20 12:53:13 2009