&GLOBAL
  PRINT_LEVEL LOW
  PROJECT CH3Br-Xe
  RUN_TYPE DEBUG
&END GLOBAL

&DEBUG
  DE 0.0002
  DEBUG_DIPOLE T
  DEBUG_FORCES F
  DEBUG_POLARIZABILITY F
  DEBUG_STRESS_TENSOR F
  STOP_ON_MISMATCH T
&END DEBUG

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    &EFIELD
    &END EFIELD
    &PRINT
      &MOMENTS ON
        PERIODIC .FALSE.
        REFERENCE COM
      &END MOMENTS
    &END PRINT
    &QS
      METHOD xTB
      &XTB
        CHECK_ATOMIC_CHARGES OFF
        DO_EWALD F
        DO_NONBONDED T
        &NONBONDED
          &GENPOT
            ATOMS Br Xe
            FUNCTION Aparam*exp(-Bparam*r)-Cparam/r**8
            PARAMETERS Aparam Bparam Cparam
            VALUES 49.507 1.441 6703.192
            VARIABLES r
          &END GENPOT
        &END NONBONDED
      &END XTB
    &END QS
    &SCF
      EPS_SCF 1.0E-5
      MAX_SCF 100
      SCF_GUESS RESTART
      &OT
        MINIMIZER DIIS
        PRECONDITIONER FULL_S_INVERSE
      &END OT
      &OUTER_SCF
        EPS_SCF 1.0E-5
        MAX_SCF 900
      &END OUTER_SCF
    &END SCF
  &END DFT
  &SUBSYS
    &CELL
      ABC 10 10 10
      PERIODIC NONE
    &END CELL
    &COORD
      C -0.000001   -1.540826   -0.000000
      H  1.041396   -1.871752   -0.000000
      H -0.520681   -1.871772    0.901873
      H -0.520681   -1.871772   -0.901873
      Br -0.000001    0.424579    0.000000
      Xe -0.000000   3.0   -0.000000
    &END COORD
  &END SUBSYS
&END FORCE_EVAL
