Table 2.

Summary of the NBO energy diagram for state INT3-1.

NBO	Occupancy	Energy	Type
36	0.09164	0.05260	BD C5–C6
35	0.20784	-0.04300	BD C3–C4
34	0.37442	-0.15980	BD C2–C6
33	1.69159	-0.16480	BD C2–C6
32	1.94951	-0.28540	BD C5–C6
31	1.64568	-0.32730	BD C3–C4