Forcite
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Task             : Geometry Optimization
Version          : 8.0
Build date       : Apr 16 2015
Host             : KavliWin7x64
Threads          : Scalar
Operating system : Windows
Task started     : Tue Aug 11 16:59:06 2015

---- Geometry optimization parameters ----

Algorithm                       : Smart
Convergence tolerance:
  Energy                        : 0.0001 kcal/mol
  Force                         : 0.005 kcal/mol/A
  Stress                        : 0.005 GPa
  Displacement                  : 5e-005 A
Maximum number of iterations    : 500
External pressure               : 0 GPa
Motion groups rigid             : NO
Optimize cell                   : YES

---- Energy parameters ----

Forcefield                      : Universal
Charges                         : Use current
Electrostatic terms:
  Summation method              : Ewald
  Accuracy                      : 0.0001 kcal/mol
  Buffer width                  : 0.5 A

van der Waals terms:
  Summation method              : Atom based
  Truncation method             : Cubic spline
  Cutoff distance               : 15.5 A
  Spline width                  : 1 A
  Long range correction         : YES
  Buffer width                  : 0.5 A


---- Initial structure ----

Total enthalpy                  : -0.904891 kcal/mol
  External pressure term        : 0.000000 kcal/mol

Total energy                    :          -0.904891 kcal/mol

Contributions to total energy (kcal/mol):
  Non-bond energy               :          -0.905
    van der Waals               :          -0.890
    Long range correction       :          -0.015
    Electrostatic               :           0.000
 
rms force  : 0.000E+000 kcal/mol/A     
max force  : 0.000E+000 kcal/mol/A
rms stress : 9.823E-003 GPa     
max stress : 2.406E-002 GPa
       
Cell parameters:    a:  11.526183 A    b:  11.526183 A    c:  11.526183 A   
                alpha:  90.000 deg  beta:  90.000 deg gamma:  90.000 deg

---- Final structure ----

Total enthalpy                  : -6.349395 kcal/mol
  External pressure term        : 0.000000 kcal/mol

Total energy                    :          -6.349395 kcal/mol

Contributions to total energy (kcal/mol):
  Non-bond energy               :          -6.349
    van der Waals               :          -6.293
    Long range correction       :          -0.057
    Electrostatic               :           0.000
 
rms force  : 0.000E+000 kcal/mol/A     
max force  : 0.000E+000 kcal/mol/A
rms stress : 1.099E-005 GPa     
max stress : 2.692E-005 GPa
       
Cell parameters:    a:   7.467441 A    b:   7.467441 A    c:   7.467441 A   
                alpha:  90.000 deg  beta:  90.000 deg gamma:  90.000 deg



Task terminated               : Tue Aug 11 16:59:08 2015
Total CPU time used by Forcite: 1 seconds (0.7s)

Termination status : Normal