M2 is connected to M1 via TS3, which corresponds to a hydrogen transfer from one of the hydroxyl groups to the nitrogen with an associated imaginary mode of 2012i. The barrier for this process is 30.7 kcal mol -1 . Unsurprisingly, M2 lies 18.4 kcal mol -1 higher in energy than M1, confirming that the reaction through TS1 is both kinetically and thermodynamicaly favored. The formation of M1 via the step-wise procession through TS2 and TS3 has been debated in the literature and our results seem to indicate that formation of M1 directly though TS1 is the most likely option absent of any other effects such as catalysts.