minimization
 &cntrl
  imin = 1,	ntx = 1,
  maxcyc=500,
  ntmin=2,
  ntpr = 100,
  ntf = 1,      ntc = 2,
  ntb = 1,	cut = 10.0,
  icfe=1,	clambda = 0.01,
  ifsc=1,
  crgmask=':TWO@C9,H18,H19,C10,O1,O2',
  scmask=':TWO@C9,H18,H19,C10,O1,O2',
 &end
