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  -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      -289.5546   0.02102   0.07825
     2      -293.0956   0.06383   0.06996
     3      -289.7326   0.26380   0.11693
     4      -290.9868   0.12273   0.07424
     5      -292.4808   0.18129   0.07043
     6      -291.0202   0.02178   0.06172
     7      -293.1158   0.04222   0.01584
     8      -293.3272   0.00341   0.00473
     9      -293.3497   0.00141   0.00146
    10      -293.3543   0.00045   0.00177

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

    11      -293.3552   0.00015   0.00534

** Final Values for requested Constraints **
  Dihedral angle   9  6  1  4 is  180.000 degrees
  Dihedral angle   6  1  4  5 is   -0.002 degrees

M0001                                                                          


  Heat of Formation:     -293.355 kJ/mol
    
  Energy Due to Solvation
   Solvation Energy SM5.4/A        -18.728
  Memory Used:         464.63 Kb
  Reason for exit: Successful completion
  Semi-Empirical Program CPU Time :          .07
  Semi-Empirical Program Wall Time:         4.69


SPARTAN PROPERTIES PACKAGE: MAC/P4             build 130    
   
   

  Reason for exit: Successful completion 
  Properties CPU Time :          .11
  Properties Wall Time:         4.58

molecule Profile.11 terminated normally



End-   molecule "Profile.11" Fri Mar 20 12:52:17 2009