1. Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum, Germany, Faculty of Chemistry, Nicolaus Copernicus University, Gagarina 7, 87-100 Toruń, Poland, and Center for Computational Science and E-Systems, Japan Atomic Energy Agency, Higashi-Ueno 6-9-3, Taito-ku, Tokyo 110-0015, Japan