It is possible to independently select the maximum numbers for RAS1 and RAS3, but we have selected the same number. The design of the active spaces are described in detail in association with each case discussed below. The cc-pVDZ basis set was used in all studies, except for the benzene and the dioxetanone systems, respectively, in which the cc-pVTZ and the ANO-RCC-VTZP 71,72 basis sets were used.