&GLOBAL
  PRINT_LEVEL low
  PROJECT H2O_cs_intra_geo_opt
  RUN_TYPE geo_opt
&END GLOBAL

&MOTION
  &GEO_OPT
    MAX_DR 0.001
    MAX_FORCE 0.0001
    MAX_ITER 200
    OPTIMIZER BFGS
    RMS_DR 0.0003
    RMS_FORCE 0.00003
  &END GEO_OPT
  &PRINT
    &FORCES off
    &END FORCES
    &RESTART off
    &END RESTART
    &RESTART_HISTORY off
    &END RESTART_HISTORY
    &TRAJECTORY
      FORMAT xyz
      &EACH
        GEO_OPT 1
        MD 1
      &END EACH
    &END TRAJECTORY
  &END PRINT
&END MOTION

&FORCE_EVAL
  METHOD FIST
  STRESS_TENSOR ANALYTICAL
  &MM
    &FORCEFIELD
      IGNORE_MISSING_CRITICAL_PARAMS yes
      &BEND
        ATOMS HW04 O08 HW04
        K [rad^-2kcalmol] 110.0
        KIND Harmonic
        THETA0 [deg] 104.52
      &END BEND
      &BOND
        ATOMS HW04 O08
        K [eV] 6.203713 [angstrom^-1] 2.22003
        KIND Morse
        R0 [angstrom] 0.92
      &END BOND
      &CHARGE
        ATOM HW04
        CHARGE 0.4
      &END CHARGE
      &NONBONDED
        &BUCKMORSE
          A1 0.0
          A2 0.0
          ATOMS HW04 O2
          B1 [angstrom] 0.25
          B2 0.0
          BETA 0.0
          C 0.0
          D 0.0
          F0 [angstrom^-1*eV] 1247.88
          R0 0.0
          RCUT [angstrom] 12.0
        &END BUCKMORSE
        &BUCKMORSE
          A1 0.0
          A2 0.0
          ATOMS HW04 O08
          B1 [angstrom] 0.25
          B2 0.0
          BETA 0.0
          C 0.0
          D 0.0
          F0 [angstrom^-1*eV] 1585.08
          R0 0.0
          RCUT [angstrom] 12.0
        &END BUCKMORSE
        &LENNARD-JONES
          ATOMS O08 O08
          EPSILON [eV] 0.0113
          RCUT [angstrom] 12.0
          SIGMA [angstrom] 3.1262
        &END LENNARD-JONES
      &END NONBONDED
      &SHELL O08
        CORE_CHARGE 1.25
        K2_SPRING [angstrom^-2*eV] 74.92
        SHELL_CHARGE -2.05
      &END SHELL
      &SPLINE
        EMAX_ACCURACY [hartree] 0.02
        EMAX_SPLINE [hartree] 1.0E4
        EPS_SPLINE [hartree] 1.0E-7
        R0_NB [angstrom] 0.1
      &END SPLINE
    &END FORCEFIELD
    &POISSON
      &EWALD
        ALPHA 0.3
        EWALD_TYPE spme
        GMAX 64
        O_SPLINE 6
        RCUT 12.0
      &END EWALD
    &END POISSON
  &END MM
  &PRINT
    &FORCES on
    &END FORCES
  &END PRINT
  &SUBSYS
    &CELL
      ABC 25.0 25.0 25.0
    &END CELL
    &COORD
      O08       1.2029334001        0.1494430960        0.3036868564 H2O 1
      HW04      1.1676119556        0.9765445237        0.7107609366 H2O 1
      HW04      1.2981222093        0.3654570902       -0.5853067397 H2O 1
      O08       1.2266545974        3.3141085089        0.1132627091 H2O 2
      HW04      0.4971928597        3.8718588865        0.0369535581 H2O 2
      HW04      1.9403144600        3.8917876756        0.1901927378 H2O 2
    &END COORD
    &PRINT
      &TOPOLOGY_INFO
        GENERATE_INFO
      &END TOPOLOGY_INFO
    &END PRINT
    &TOPOLOGY
      CONN_FILE_FORMAT generate
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
