Table 2. Energy (eV), Most Intense Calculated Absorption Wavelength (λ in nm), Oscillator Strength (f), Active Molecular Orbitals (MOs) (H (HOMO), L (LUMO)), and Contributions (%) of the Electronic Transitions from TD-DFT Calculations for Possibility (Pos.) a and b.

pos.	λ	eV	f	MOs	%
a	305	4.06	0.119	H-1 → L+1	72
b	595	2.08	0.006	H-1 → L+1	78
	309	4.02	0.243	H-15 → L+1	35
				H-16 → L+1	16
				H-17 → L+1	19