Forcite
-------
Task             : Geometry Optimization
Version          : 2020
Build date       : Oct 18 2019
Host             : DESKTOP-VDGFM23
Threads          : Scalar
Operating system : Windows
Task started     : Tue Dec  5 17:24:19 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                      : Universal
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


---- Initial structure ----

Total enthalpy                  : -2018.235222 kcal/mol
  External pressure term        : 0.000000 kcal/mol

Total energy                    :       -2018.235222 kcal/mol

Contributions to total energy (kcal/mol):
  Valence energy (diag. terms)  :         598.494
    Bond                        :          74.839
    Angle                       :         521.513
    Torsion                     :           2.142
    Inversion                   :           0.000
  Non-bond energy               :       -2616.730
    van der Waals               :         -54.027
    Long range correction       :          -2.060
    Electrostatic               :       -2560.643
 
rms force  :  7.153E+01 kcal/mol/A     
max force  :  5.011E+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                  : -2154.629953 kcal/mol
  External pressure term        : 0.000000 kcal/mol

Total energy                    :       -2154.629953 kcal/mol

Contributions to total energy (kcal/mol):
  Valence energy (diag. terms)  :         490.467
    Bond                        :           3.309
    Angle                       :         485.474
    Torsion                     :           1.684
    Inversion                   :           0.000
  Non-bond energy               :       -2645.097
    van der Waals               :         -55.564
    Long range correction       :          -2.060
    Electrostatic               :       -2587.473
 
rms force  :  8.310E-02 kcal/mol/A     
max force  :  4.708E-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 17:24:22 2023
Total CPU time used by Forcite: 2 seconds (2.3s)

Termination status : Normal
