MacSPARTAN '08 MECHANICS PROGRAM: x86/Darwin       130


 Frequency Calculation

  Adjusted 3 (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     0.00      *
*                                currently     0.00      *
*  Dihedral     6   1   4   5       set to   180.00      *
*                                currently   180.00      *
*                                                        *
**********************************************************

  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      -277.0628   0.01257   0.05069
     2      -278.5203   0.03406   0.07958
     3      -275.3697   0.14146   0.08998
     4      -276.7975   0.20851   0.07759
     5      -277.3011   0.13303   0.06305
     6      -277.3235   0.04286   0.06948
     7      -277.6280   0.03106   0.08289
     8      -278.2848   0.02349   0.03069
     9      -278.7242   0.00818   0.00857
    10      -278.7705   0.00139   0.00173
    11      -278.7735   0.00040   0.00193

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

    12      -278.7747   0.00017   0.00648

** Final Values for requested Constraints **
  Dihedral angle   9  6  1  4 is   -0.003 degrees
  Dihedral angle   6  1  4  5 is  179.994 degrees

M0001                                                                          


  Heat of Formation:     -278.775 kJ/mol
    
  Energy Due to Solvation
   Solvation Energy SM5.4/A        -10.707
  Memory Used:         464.63 Kb
  Reason for exit: Successful completion
  Semi-Empirical Program CPU Time :          .07
  Semi-Empirical Program Wall Time:         4.67


SPARTAN PROPERTIES PACKAGE: MAC/P4             build 130    
   
   

  Reason for exit: Successful completion 
  Properties CPU Time :          .11
  Properties Wall Time:         4.76

molecule Profile.23 terminated normally



End-   molecule "Profile.23" Fri Mar 20 12:55:07 2009