$comment SF-BHHLYP $end $molecule 0 3 C -1.47868321 -1.27004715 0.00000000 C 1.47868321 -1.27004715 0.00000000 C -1.47868321 1.27004715 0.00000000 C 1.47868321 1.27004715 0.00000000 H -2.91448237 -2.70994518 -0.00000000 H 2.91448237 -2.70994518 0.00000000 H -2.91448237 2.70994518 0.00000000 H 2.91448237 2.70994518 -0.00000000 $end $rem JOBTYPE = sp METHOD = BHHLYP 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 = 10 CIS_SINGLETS = TRUE CIS_TRIPLETS = TRUE RPA = FALSE $end