&GLOBAL
  PROJECT water_2_TS
  RUN_TYPE GEO_OPT
  #TRACE
&END GLOBAL

&MOTION
  &GEO_OPT
    MAX_ITER 20
    OPTIMIZER CG
    TYPE TRANSITION_STATE
    &CG
      MAX_STEEP_STEPS 20
      &LINE_SEARCH
        TYPE 2PNT
      &END LINE_SEARCH
    &END CG
    &TRANSITION_STATE
      METHOD DIMER
      &DIMER
        ANGLE_TOLERANCE [deg] 0.5
        DR 0.0001
        INTERPOLATE_GRADIENT
        &ROT_OPT
          MAX_ITER 1000
          OPTIMIZER CG
          &CG
            MAX_STEEP_STEPS 1000
            &LINE_SEARCH
              TYPE 2PNT
            &END LINE_SEARCH
          &END CG
        &END ROT_OPT
      &END DIMER
    &END TRANSITION_STATE
  &END GEO_OPT
&END MOTION

&FORCE_EVAL
  METHOD FIST
  &MM
    &FORCEFIELD
      PARMTYPE CHM
      PARM_FILE_NAME ../sample_pot/water.pot
      &CHARGE
        ATOM OT
        CHARGE -0.8476
      &END CHARGE
      &CHARGE
        ATOM HT
        CHARGE 0.4238
      &END CHARGE
    &END FORCEFIELD
    &POISSON
      &EWALD
        ALPHA .44
        EWALD_TYPE spme
        GMAX 44
        O_SPLINE 6
      &END EWALD
    &END POISSON
  &END MM
  &SUBSYS
    &CELL
      ABC 25.0 25.0 25.0
    &END CELL
    &TOPOLOGY
      COORDINATE xyz
      COORD_FILE_NAME ../sample_xyz/water_2_TS.xyz
      &DUMP_PSF
      &END DUMP_PSF
      &GENERATE
        CREATE_MOLECULES
      &END GENERATE
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
