&GLOBAL                       ! sets general information about the calculation 
   PRINT_LEVEL LOW            ! prints only essential output 
   PROJECT optimization       ! sets name of project
   RUN_TYPE GEO_OPT           ! type of calculation is a geometry optimization 
&END GLOBAL

&MOTION			      ! parameters for motion are set 
 &GEO_OPT
  OPTIMIZER BFGS              ! Broyden-Fletcher-Goldfarb-Shanno for direct descent; preconditioned gradient
  MAX_ITER  500               ! maximum number of geometry optimization steps
  MAX_DR    0.001
  RMS_DR    0.0003
  MAX_FORCE 0.0001
  RMS_FORCE 0.00003
  &BFGS
   USE_MODEL_HESSIAN yes      ! sets Hessian matrix as initial guess
  &END BFGS
 &END GEO_OPT
 &PRINT
  &TRAJECTORY on 
   FORMAT xyz		       
   &EACH		       
    GEO_OPT 1		       
   &END EACH
  &END TRAJECTORY
 &END PRINT
&END MOTION

&FORCE_EVAL                   ! characteristics of system and details of computaiton of energies and forces
 METHOD Fist                  ! method to compute forces: FIST for molecular mechanics
 STRESS_TENSOR ANALYTICAL
 &MM
    &FORCEFIELD    ! how to set up forcefield for classical calculations
      &CHARGE
        ATOM Ar
        CHARGE 0.0
      &END
      &NONBONDED   ! setting parameters for LJ force
        &LENNARD-JONES
          atoms Ar Ar
          EPSILON 119.8
          SIGMA 3.405
          RCUT 8.4
        &END LENNARD-JONES
      &END NONBONDED
      &CHARGE
        ATOM Kr
        CHARGE 0.0
      &END CHARGE
    &END FORCEFIELD
  &POISSON
   PERIODIC NONE
   &EWALD
    EWALD_TYPE none		! standard real-space Coulomb potential computed with non-bonded contributions
   &END EWALD
  &END POISSON
  &PRINT
   &FF_INFO OFF
    SPLINE_DATA
    SPLINE_INFO
   &END FF_INFO
  &END PRINT
 &END MM
 &PRINT
  &FORCES off
  &END FORCES
  &GRID_INFORMATION
  &END GRID_INFORMATION
 &END PRINT
 &SUBSYS 			! section for the geometry of the system
  &CELL
   ABC 20 20 20
   PERIODIC NONE
  &END CELL
  &TOPOLOGY
      COORD_FILE_NAME octahedron.xyz
      COORDINATE xyz
      &CENTER_COORDINATES
      &END
  &END
 &END SUBSYS
&END FORCE_EVAL