In recent work we made efforts to optimize the Schrock catalyst by changing the HIPT ligand substituent with a variety of substituents suggested by a GA . In this work we extend this approach where we now change the ligands connected to the core molybdenum atom. The GA evolves homoleptic molybdenum complexes in octahedral and trigonal bipyramidal geometries that catalyse nitrogen fixation via the Schrock cycle. Previous studies has highlighted the difficulty of the first protonation of the N 2 moiety of the Schrock catalysts which was in agreement with our work on modified versions of the Schrock catalyst where the first protonation was found to be endergonic with a free reaction energy of ≈ 17kcal/mol . Modifying substituents on the ([( HIPT N 3 N)]) ligand did not in any cases result in a significant decrease of the first protonation which highlighted the difficulty of this step. As such, we attempt to improve this step with a GA. We start from the first reactant (Mo N 2 ) and use the first proton and first electron transfer steps as the fitness metric in the GA.