&GLOBAL
  PRINT_LEVEL MEDIUM
  PROJECT H2
  RUN_TYPE MD
&END GLOBAL

&MOTION
  &CONSTRAINT
    &COLLECTIVE
      COLVAR 1
      INTERMOLECULAR FALSE
      MOLNAME H2
      TARGET [BOHR] 1.40
    &END COLLECTIVE
    &VIRTUAL_SITE
      ATOMS 3 2 1 2
      INTERMOLECULAR FALSE
      MOLNAME H2
      PARAMETERS 0.250000000 0.250000000
    &END VIRTUAL_SITE
  &END CONSTRAINT
  &MD
    ENSEMBLE NVE
    STEPS 10
    TEMPERATURE 100
    TIMESTEP 1.0
  &END MD
  &PRINT
    &FORCES ON
      FORMAT XYZ
      &EACH
        MD 2
      &END EACH
    &END FORCES
    &VELOCITIES ON
      FORMAT XYZ
      &EACH
        MD 2
      &END EACH
    &END VELOCITIES
  &END PRINT
&END MOTION

&FORCE_EVAL
  &DFT
    &QS
      METHOD xTB
      &XTB
        DO_EWALD F
        DO_NONBONDED T
        &NONBONDED
          &GENPOT
            ATOMS X X
            FUNCTION 4*E*( (S/r)**8 - (S/r)**6 )
            PARAMETERS E S
            VALUES 8.2337E-5 4.830
            VARIABLES r
          &END GENPOT
        &END NONBONDED
      &END XTB
    &END QS
    &SCF
      EPS_SCF 1.e-10
      MAX_SCF 100
      SCF_GUESS MOPAC
    &END SCF
  &END DFT
  &SUBSYS
    &CELL
      ABC 40.0 40.0 40.0
      PERIODIC NONE
    &END CELL
    &COLVAR
      &DISTANCE
        ATOMS 1 2
      &END DISTANCE
    &END COLVAR
    &COORD
      UNIT bohr
      H     0.000000    0.000000   20.000000 H2
      H     1.360000    0.000000   20.000000 H2
      X     0.680000    0.000000   20.000000 H2
      H    -2.000000    0.000000   20.000000 H2
      H    -2.000000    1.360000   20.000000 H2
      X    -2.000000    0.680000   20.000000 H2
    &END COORD
  &END SUBSYS
&END FORCE_EVAL
