Forcite
-------
Task             : Geometry Optimization
Version          : 2020
Build date       : Oct 18 2019
Host             : DESKTOP-VDGFM23
Threads          : Scalar
Operating system : Windows
Task started     : Tue Dec  5 17:30:26 2023

---- Geometry optimization parameters ----

Algorithm                       : Smart
Convergence tolerance:
  Energy                        : 0.001 kcal/mol
  Force                         : 0.5 kcal/mol/A
Maximum number of iterations    : 500
External pressure               : 0 GPa
Motion groups rigid             : NO
Optimize cell                   : NO

---- Energy parameters ----

Forcefield                      : Dreiding
Charges                         : Charge using QEq
Electrostatic terms:
  Summation method              : Ewald
  Accuracy                      : 0.001 kcal/mol
  Buffer width                  : 0.5 A

van der Waals terms:
  Summation method              : Atom based
  Truncation method             : Cubic spline
  Cutoff distance               : 12.5 A
  Spline width                  : 1 A
  Long range correction         : YES
  Buffer width                  : 0.5 A

Hydrogen bond terms:
  Summation method              : Atom based
  Truncation method             : Cubic spline
  Cutoff distance               : 4.5 A
  Spline width                  : 0.5 A
  Buffer width                  : 0.5 A


Energy contributors with missing parameters:
    Inversion                   : (O_3 Al3 H___A Si3), (O_3 H___A Si3 Al3), 
                                : (O_3 Si3 Al3 H___A) 

---- Initial structure ----

Total enthalpy                  : -1697.635942 kcal/mol
  External pressure term        : 0.000000 kcal/mol

Total energy                    :       -1697.635942 kcal/mol

Contributions to total energy (kcal/mol):
  Valence energy (diag. terms)  :         918.766
    Bond                        :         112.239
    Angle                       :         762.919
    Torsion                     :          43.608
    Inversion                   :           0.000
  Non-bond energy               :       -2616.402
    Hydrogen bond               :           0.000
    van der Waals               :         -53.980
    Long range correction       :          -1.779
    Electrostatic               :       -2560.643
 
rms force  :  6.853E+01 kcal/mol/A     
max force  :  1.293E+02 kcal/mol/A
       
Cell parameters:    a:   9.421005 A    b:   9.421005 A    c:   9.421005 A   
                alpha:  94.200 deg  beta:  94.200 deg gamma:  94.200 deg

---- Final structure ----

Total enthalpy                  : -2016.758992 kcal/mol
  External pressure term        : 0.000000 kcal/mol

Total energy                    :       -2016.758992 kcal/mol

Contributions to total energy (kcal/mol):
  Valence energy (diag. terms)  :         641.117
    Bond                        :         101.126
    Angle                       :         512.108
    Torsion                     :          27.884
    Inversion                   :           0.000
  Non-bond energy               :       -2657.876
    Hydrogen bond               :           0.000
    van der Waals               :         -49.939
    Long range correction       :          -1.779
    Electrostatic               :       -2606.158
 
rms force  :  6.374E-02 kcal/mol/A     
max force  :  3.546E-01 kcal/mol/A
       
Cell parameters:    a:   9.421005 A    b:   9.421005 A    c:   9.421005 A   
                alpha:  94.200 deg  beta:  94.200 deg gamma:  94.200 deg



Task terminated               : Tue Dec  5 17:30:29 2023
Total CPU time used by Forcite: 3 seconds (2.88s)

Termination status : Normal
