where P kl = 2 i a ki a li , S=overlap matrix, K=kinetic energy matrix(a.u) and V=nuclear attraction matrix. The Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis, NBO bond oribitals and NLMO analysis between prominent bonding and anti-bonding orbitals of INH and the 2 synthons with benzaldehyde are summarized in the supplementary materials section.