1. Department of Chemistry, Umeå University, Umeå SE-90187, Sweden
2. High Performance Computing Centre North (HPC2N), Umeå University, Umeå SE-90187, Sweden
3. Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, United States
4. Department of Chemistry and Biochemistry, University of Texas at Arlington, Arlington, Texas 76019, United States