To put our work in a broader perspective, traditional approaches in quantum chemistry have long relied on qualitative representations of MOs . These representations are valuable for conceptualizing the qualitative concept of bonding and anti-bonding orbitals, as well as the general distribution of electrons within a molecule. In contrast, the MI provides a quantitative measure that indicates the degree of correlation between orbitals, offering a more detailed understanding of the electronic interactions within molecules. Evaluating MI between MOs has been done before . While these studies are valuable for understanding strong correlations, they do not provide an atom-centric perspective. In contrast, the analysis becomes more spatially resolved by focusing on AOs, providing insight into how correlation is distributed spatially throughout extensive systems. This can be particularly beneficial when investigating local bonding patterns or the influence of specific atoms on the overall electronic structure. Moreover, MI calculated between AOs can be more useful where one is interested in the strength and nature of correlations between individual atoms rather than a global assessment of the entire molecule. This finer resolution can be crucial when studying complex molecular systems where electron interactions are highly localized.