&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
      SCF_GUESS MOPAC
      MAX_SCF  100
      EPS_SCF 1.e-10
    &END SCF
  &END DFT
  &SUBSYS
    &CELL
      ABC 40.0 40.0 40.0
      PERIODIC NONE
    &END CELL
    &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
    &COLVAR
      &DISTANCE
        ATOMS 1 2
      &END DISTANCE
    &END COLVAR
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT H2
  RUN_TYPE MD
  PRINT_LEVEL MEDIUM
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 10
    TIMESTEP 1.0
    TEMPERATURE 100
  &END MD
  &CONSTRAINT
    &COLLECTIVE 
      MOLNAME H2
      COLVAR 1
      INTERMOLECULAR FALSE
      TARGET [BOHR] 1.40
    &END COLLECTIVE
    &VIRTUAL_SITE
      MOLNAME H2
      INTERMOLECULAR FALSE
      ATOMS 3 2 1 2
      PARAMETERS 0.250000000 0.250000000
    &END VIRTUAL_SITE
  &END CONSTRAINT
  &PRINT
    &FORCES ON
      &EACH
        MD 2
      &END EACH
      FORMAT XYZ
    &END FORCES
    &VELOCITIES ON
      &EACH
        MD 2
      &END EACH
      FORMAT XYZ
    &END VELOCITIES
  &END PRINT
&END MOTION

