nmode N-R minimization (binary output)
 &data
  ntrun=4, drms = 0.00001, maxcyc=5000,cut=99.0,scnb=2.0,scee=1.2,
  dielc=1, idiel=1,ntx=1,ntxo=0,nprint=1,iprw=1,
 &end
