Shell Programming and Scripting

printf("%s\t%s\t%s\t", T[1], substr(T[n],1,1)=="t"?"triplet":"singlet", T[2]=="CC"?"CC":"DFT");

awk '
BEGIN           {print "Compound\tState\tMethod\tEnergy"}
FNR==1          {n=split(FILENAME, T, "-")
                 printf "%s\t%s\t%s\t", T[1], substr(T[n],1,1)=="t"?"triplet":"singlet", T[2]=="CC"?"CC":"DFT"
                 FOUND=0
                }
/HURRAY/        {FOUND=1
                }
FOUND &&
/^FINAL.*ERGY/  {print $NF
                }
' *.out

FOUND &&
/^FINAL.*ERGY/  {print $NF
                }

FOUND &&
/^FINAL.*ERGY/  {print $NF
                 CONV=1
                }
END             {if (!CONV) print "not converged or error"
                }