# Molecule : Pyridazine # Comment : # code : MOLPRO # method : NEVPT2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.80 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.40 _ _ false 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.58 _ _ false 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.88 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.21 _ _ false 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.64 _ _ false 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.10 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.13 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.14 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.49 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.94 _ _ false