At the present, the force constant estimation method (Gaussian default) is employed. If geometry optimization is performed, one maximum bond length is printed for checking geometry. After computation of the ground state, several molecular properties based on the orthogonal orbitals are obtained. HOMO/LUMO gap, and their relative energies to some references, and atomization energy are of importance to give speculation to the stability of a molecule in the ground state and its application to several materials. As the reference to compare the HOMO/LUMO level, their relative energies to the SOMO/LUMO energy of an oxygen molecule are computed as the following definition.