$comment SF-B3LYP $end $molecule read $end $rem JOBTYPE = sp METHOD = B3LYP BASIS = aug-cc-pVQZ SCF_CONVERGENCE = 9 THRESH = 12 MAX_SCF_CYCLES = 100 MAX_CIS_CYCLES = 100 SPIN_FLIP = TRUE UNRESTRICTED = TRUE CIS_N_ROOTS = 20 CIS_SINGLETS = TRUE CIS_TRIPLETS = TRUE RPA = FALSE SCF_GUESS = READ $end