输出文件结尾
Excited State 1: Singlet-A 3.1637 eV 391.90 nm f=0.0000 <S**2>=0.000
103 ->109 0.68944
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-DFT) = -1441.63845302
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited State 2: Singlet-A 3.1668 eV 391.51 nm f=0.0000 <S**2>=0.000
108 ->109 0.70341
Excited State 3: Singlet-A 3.1732 eV 390.72 nm f=0.0000 <S**2>=0.000
107 ->109 0.70537
Excited State 4: Singlet-A 3.2906 eV 376.79 nm f=0.1067 <S**2>=0.000
104 ->109 0.47750
106 ->109 0.51854
...............
...............
Excited State 19: Singlet-A 4.8597 eV 255.12 nm f=0.0059 <S**2>=0.000
107 ->113 0.49936
108 ->114 0.49707