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:         4.61


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    90.00      *
*                                currently    90.00      *
*  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      -285.6950   0.01956   0.08542
     2      -289.5447   0.00566   0.09060
     3      -289.0286   0.36660   0.05764
     4      -288.7925   0.03452   0.07576
     5      -290.3669   0.09998   0.06682
     6      -289.7831   0.01944   0.03060
     7      -289.4010   0.02267   0.02486
     8      -289.9956   0.00162   0.00533
     9      -290.0099   0.00080   0.00654
    10      -290.0171   0.00062   0.02294
    11      -290.0290   0.00042   0.00120

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

    12      -290.0299   0.00017   0.00040

** Final Values for requested Constraints **
  Dihedral angle   9  6  1  4 is   89.795 degrees
  Dihedral angle   6  1  4  5 is   -0.049 degrees

M0001                                                                          


  Heat of Formation:     -290.030 kJ/mol
    
  Energy Due to Solvation
   Solvation Energy SM5.4/A        -17.798
  Memory Used:         464.63 Kb
  Reason for exit: Successful completion
  Semi-Empirical Program CPU Time :          .07
  Semi-Empirical Program Wall Time:         4.72


SPARTAN PROPERTIES PACKAGE: MAC/P4             build 130    
   
   

  Reason for exit: Successful completion 
  Properties CPU Time :          .11
  Properties Wall Time:         4.75

molecule Profile.14 terminated normally



End-   molecule "Profile.14" Fri Mar 20 12:52:59 2009