Forcite
-------
Task             : Geometry Optimization
Version          : 2020
Build date       : Oct 18 2019
Host             : DESKTOP-VDGFM23
Threads          : Scalar
Operating system : Windows
Task started     : Tue Dec  5 17:51:38 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                      : pcff (Version 3.1)
Charges                         : Forcefield assigned
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


Energy contributors with missing parameters:
    Bond Stretch                : (az o) 
    Angle Bend                  : (o az o), (o az oas), (o az ob) 
    Torsion                     : (o az o p), (o az oas sz), (o az ob hb), (o az ob sz), 
                                : (oas az o p), (ob az o p) 

Energy contributors using automatic parameters:
    Bond Stretch                : (o p) 
    Angle Bend                  : (az o p), (o p o) 
    Torsion                     : (az o p o) 

---- Initial structure ----

Total enthalpy                  : 659.704429 kcal/mol
  External pressure term        : 0.000000 kcal/mol

Total energy                    :         659.704429 kcal/mol

Contributions to total energy (kcal/mol):
  Valence energy (diag. terms)  :         778.999
    Bond                        :          56.277
    Angle                       :         510.200
    Torsion                     :        -139.832
    Inversion                   :         352.354
  Valence energy (cross terms)  :          -9.009
    Stretch-Stretch             :          -3.253
    Stretch-Bend-Stretch        :           0.217
    Stretch-Torsion-Stretch     :           0.000
    Separated-Stretch-Stretch   :           0.000
    Torsion-Stretch             :           0.000
    Bend-Bend                   :          -1.049
    Torsion-Bend-Bend           :          -4.924
    Bend-Torsion-Bend           :           0.000
  Non-bond energy               :        -110.286
    van der Waals               :         104.264
    Long range correction       :          -1.809
    Electrostatic               :        -212.740
 
rms force  :  6.481E+02 kcal/mol/A     
max force  :  4.950E+03 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
WARNING No progress. Optimization with current method stopped.

---- Final structure ----

Total enthalpy                  : -78146600.342337 kcal/mol
  External pressure term        : 0.000000 kcal/mol

Total energy                    :   -78146600.342337 kcal/mol

Contributions to total energy (kcal/mol):
  Valence energy (diag. terms)  :       62990.988
    Bond                        :       59273.860
    Angle                       :        2003.697
    Torsion                     :        -133.771
    Inversion                   :        1847.203
  Valence energy (cross terms)  :          55.209
    Stretch-Stretch             :         225.518
    Stretch-Bend-Stretch        :        -141.691
    Stretch-Torsion-Stretch     :           0.000
    Separated-Stretch-Stretch   :           0.000
    Torsion-Stretch             :           0.000
    Bend-Bend                   :         -40.933
    Torsion-Bend-Bend           :          12.315
    Bend-Torsion-Bend           :           0.000
  Non-bond energy               :   -78209646.539
    van der Waals               :        8001.439
    Long range correction       :          -1.809
    Electrostatic               :   -78217646.169
 
rms force  :  5.730E+13 kcal/mol/A     
max force  :  4.150E+14 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

WARNING Convergence criteria are not satisfied. 
 


Task terminated               : Tue Dec  5 17:51:42 2023
Total CPU time used by Forcite: 4 seconds (3.98s)

Termination status : Normal
