# Molecule : Pyrimidine
# Comment  : 
# code     : CFOUR
# method   : CC3,aug-cc-pVTZ
# geom     : CC3,aug-cc-pVTZ 
# set      : QUEST#3,0

# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscillator strength    unsafe
#######################  #######################  ########################################  ############# ####### ##################### #############
# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
  1       1     A_1        1       1     B_1          (\mathrm{V};n \rightarrow \pi^\star)    4.44          88.6           0.005        false
  1       1     A_1        1       1     A_2          (\mathrm{V};n \rightarrow \pi^\star)    4.86          88.5           _            false
  1       1     A_1        1       1     B_2          (\mathrm{V};\pi \rightarrow \pi^\star)  5.41          86.3           0.028        false
  1       1     A_1        2       1     A_2          (\mathrm{V};n \rightarrow \pi^\star)    5.93          86.7           _            false
  1       1     A_1        2       1     B_1          (\mathrm{V};n \rightarrow \pi^\star)    6.26          86.7           0.005        false
  1       1     A_1        2       1     B_2          (\mathrm{R};n \rightarrow 3s)           6.72          90.3           0.005        false
  1       1     A_1        2       1     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  6.87          91.5           0.036        false
  1       1     A_1        1       3     B_1          (\mathrm{V};n \rightarrow \pi^\star)    4.10          96.8           _            false
  1       1     A_1        1       3     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  4.55          98.3           _            true
  1       1     A_1        1       3     A_2          (\mathrm{V};n \rightarrow \pi^\star)    4.66          96.5           _            false
  1       1     A_1        1       3     B_2          (\mathrm{V};\pi \rightarrow \pi^\star)  4.96          97.4           _            false
