File: simpleSim.inp

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water molecule   
 &Parameters
              type = 'Structural optimization' ,
        functional = 'B3LYP' ,
             basis = '6-311G*' ,
            natoms = 3 ,
 &end
ATOMIC_COORDINATES
  H    0.0000000000    0.2000000000   -1.0000000000 
  O    0.0000000000    0.0000000000    0.0000000000 
  H    0.0000000000    0.2000000000    1.0000000000 
END