1. ISIS Neutron and Muon Source, Rutherford Appleton Laboratory, STFC, Harwell Campus, Chilton, Oxfordshire OX11 0QX, U.K.
2. Department of Chemistry, The University of Manchester, Oxford Road, Manchester M13 9PL, U.K.
3. Center for Research Computing & Department of Chemistry, University of Pittsburgh, Pittsburgh, PA 15260, United States