Cleaning up print statement and addition of more properties.

qcengine/programs/orca.py

@@ -259,7 +259,6 @@ def build_input(
 
  def parse_output(self, outfiles: Dict[str, str], input_model: "AtomicInput") -> "AtomicResult":
  data = cclib.io.ccread(io.StringIO(outfiles))
- print(dir(data))
 
  properties = {}
  extras = {}
@@ -387,14 +386,14 @@ def parse_output(self, outfiles: Dict[str, str], input_model: "AtomicInput") ->
 
  # Process basis set data
  # basis_set = root.find("molpro_uri:job/molpro_uri:molecule/molpro_uri:basisSet", name_space)
- nbasis = data.nbasis
- print(nbasis)
  # angular_type = basis_set.attrib['angular'] # cartesian vs spherical
- properties["calcinfo_nbasis"] = nbasis
+ properties["calcinfo_nbasis"] = data.nbasis
+ properties["calcinfo_nmo"] = data.nmo
+ properties["calcinfo_natom"] = data.natom
+ properties["scf_dipole_moment"] = data.moments[1].tolist()
 
  # Grab the method from input
  method = input_model.model.method.upper()
- print(method)
 
  # Determining the final energy
  # Throws an error if the energy isn't found for the method specified from the input_model.