QM/MM calculation
 &cntrl

  nmropt = 1,        pencut = -0.001,
  ntx    = 1,        irest  = 0,         ntxo   = 1,    
  ntpr   = 50,       ntwr   = 50,        ntwx   = 50,    

  ntb    = 0,        cut    = 20.0,
  ntf    = 2,        fcap   = 1.5,
  scee   =1.2, 

  ntr    = 0,

  imin   = 0, 
  nstlim = 6000,
  nscm   = 0,
  dt     = 0.0005,

  temp0  = 300.0,    tempi  = 300.0,
  ig     = 71277,
  ntt    = 3,      gamma_ln = 1.0, 
  tautp  = 1.0,

  ntc    = 2,        tol    = 0.00005, 
  
  ifqt   = 1,
  nqt    = 6,
  idc    = 0,
 /
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 &wt
  type='DUMPFREQ', istep1=1 /
 &wt
  type='END' /
 DISANG=dist.RST
 DUMPAVE=dist.AVE
 LISTIN=POUT
 LISTOUT=POUT
END
END