$comment SF-ADC2-x $end $molecule 0 3 C C 1 ccs C 2 ccd 1 ccc C 3 ccs 2 ccc 1 dihh H 1 hc 2 hccs 3 dihc H 2 hc 3 hccd 4 dihc H 3 hc 4 hccs 1 dihc H 4 hc 1 hccd 2 dihc ccs 1.566000 ccd 1.343000 hc 1.074000 ccc 90.000 hccs 134.910 hccd 135.090 dihh 0.000 dihc 180.000 $end $rem JOBTYPE = sp METHOD = ADC(2)-X BASIS = CC-PVTZ PURECART = 2222 MEM_TOTAL = 4000 MEM_STATIC = 100 EE_TRIPLETS = 3 EE_SINGLETS = 3 N_FROZEN_CORE = 0 SF_STATES = 2 SPIN_FLIP = TRUE UNRESTRICTED = TRUE RPA = FALSE $end