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 13:46:31 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                  : 5175.880199 kcal/mol
  External pressure term        : 0.000000 kcal/mol

Total energy                    :        5175.880199 kcal/mol

Contributions to total energy (kcal/mol):
  Valence energy (diag. terms)  :        4924.547
    Bond                        :         558.966
    Angle                       :        3285.614
    Torsion                     :         933.197
    Inversion                   :         146.770
  Non-bond energy               :         251.333
    van der Waals               :         254.419
    Long range correction       :          -3.086
    Electrostatic               :           0.000
 
rms force  : 4.671E+001 kcal/mol/A     
max force  : 1.876E+002 kcal/mol/A
rms stress : 6.621E+000 GPa     
max stress : 1.084E+001 GPa
       
Cell parameters:    a:  25.932200 A    b:  25.932200 A    c:   6.836500 A   
                alpha:  90.000 deg  beta:  90.000 deg gamma: 120.000 deg

---- Final structure ----

Total enthalpy                  : 3588.744902 kcal/mol
  External pressure term        : 0.000000 kcal/mol

Total energy                    :        3588.744902 kcal/mol

Contributions to total energy (kcal/mol):
  Valence energy (diag. terms)  :        3416.613
    Bond                        :         163.690
    Angle                       :        2859.858
    Torsion                     :         277.759
    Inversion                   :         115.306
  Non-bond energy               :         172.132
    van der Waals               :         173.900
    Long range correction       :          -1.768
    Electrostatic               :           0.000
 
rms force  : 7.164E-004 kcal/mol/A     
max force  : 1.932E-003 kcal/mol/A
rms stress : 1.326E-004 GPa     
max stress : 2.675E-004 GPa
       
Cell parameters:    a:  36.755943 A    b:  36.755943 A    c:   5.939329 A   
                alpha:  90.000 deg  beta:  90.000 deg gamma: 120.000 deg



Task terminated               : Tue Aug 11 13:46:34 2015
Total CPU time used by Forcite: 2 seconds (1.55s)

Termination status : Normal