GENERAL INFO

Title: /Principal_dataset/3e 3e-f-cation__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328819
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C16H18N6O2S2
Calculation type: Single point
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
S1 C22 1.610678
S2 C20 1.608800
C3 H43 1.092925
C3 H42 1.089232
C3 H44 1.092846
C3 C11 1.492782
N4 C23 1.331062
N4 H27 1.008539
N4 H41 1.008216
N5 H40 1.019972
N5 H30 1.010787
N5 C17 1.347394
O6 C26 1.309907
O6 H29 0.974616
O7 H28 0.964624
O7 C16 1.308928
C8 H31 1.100161
C8 C12 1.524909
C8 C15 1.520739
C8 C25 1.516703
C9 H32 1.084183
C9 C10 1.389316
C9 C11 1.391348
C10 H33 1.085644
C10 C12 1.391228
C11 C13 1.398647
C12 C14 1.395573
C13 C14 1.381313
C13 H34 1.084639
C14 H35 1.086315
C15 C17 1.402164
C15 C16 1.392484
C16 N18 1.339485
C17 N19 1.343583
N18 C20 1.382088
N18 H39 1.014776
N19 H38 1.013146
N19 C20 1.389631
N21 C23 1.346049
N21 C22 1.388329
N21 H37 1.012988
C22 N24 1.380128
C23 C25 1.412503
N24 C26 1.344584
N24 H36 1.014012
C25 C26 1.387711

Total SCF energy

Value Units
Total Energy -1894.04786809 Eh
Nuclear Repulsion 2706.57031469 Eh
Electronic Energy -4600.61818279 Eh
One Electron Energy -7925.84166236 Eh
Two Electron Energy 3325.22347957 Eh
Potential Energy -3781.25533372 Eh
Kinetic Energy 1887.20746562 Eh
Virial Ratio 2.00362462

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 9.38429 -8.89941 0.48488
y 0.31814 -1.01009 -0.69195
z 26.39470 -24.90999 1.48471
μ [Debye] 4.34214

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root Spin Total energy (au) ∆E (eV) ∆E (cm-1) nm osc. strength Transition dipole moment
x y z Total
GS Singlet -69.605963 0.00 0 0.0000
1 singlet -69.479526 3.44 27750 360.370 1.11E-04 1.43E-02 2.57E-02 -2.13E-02 3.63E-02
2 singlet -69.478698 3.46 27931 358.023 2.55E-05 -1.52E-02 7.87E-03 2.47E-03 1.73E-02
3 singlet -69.478502 3.47 27974 357.474 7.03E-05 -1.69E-02 -1.51E-02 1.76E-02 2.88E-02
4 singlet -69.475791 3.54 28569 350.029 2.07E-04 -2.72E-02 -4.03E-02 3.70E-03 4.88E-02
5 singlet -69.472866 3.62 29211 342.336 1.56E-02 5.55E-02 4.03E-01 1.03E-01 4.20E-01
6 singlet -69.467511 3.77 30387 329.096 1.38E-02 1.64E-01 -1.95E-01 2.91E-01 3.87E-01
7 singlet -69.464377 3.85 31075 321.810 2.69E-04 4.05E-02 3.43E-02 5.61E-03 5.34E-02
8 singlet -69.462375 3.91 31514 317.323 2.74E-03 -6.56E-02 -1.55E-01 -1.61E-02 1.69E-01
9 singlet -69.458679 4.01 32325 309.361 4.78E-03 8.01E-02 6.77E-03 -2.05E-01 2.20E-01
10 singlet -69.453066 4.16 33557 298.005 3.06E-03 1.07E-01 5.26E-02 1.25E-01 1.73E-01
11 singlet -69.450298 4.24 34165 292.704 3.28E-05 -1.28E-02 1.18E-02 -3.36E-03 1.78E-02
12 singlet -69.446985 4.33 34892 286.604 2.75E-03 7.55E-02 2.18E-02 1.40E-01 1.61E-01
13 singlet -69.442924 4.44 35783 279.467 6.63E-04 3.24E-02 -1.20E-02 -7.00E-02 7.81E-02
14 singlet -69.440208 4.51 36379 274.887 5.85E-02 6.81E-01 -2.47E-01 -6.32E-02 7.27E-01
15 singlet -69.439583 4.53 36516 273.854 9.87E-02 8.88E-01 -2.95E-01 -1.14E-01 9.43E-01
16 singlet -69.434560 4.66 37618 265.830 2.96E-04 4.35E-02 7.82E-03 2.51E-02 5.08E-02
17 singlet -69.432602 4.72 38048 262.826 2.00E-03 -7.83E-02 3.12E-02 1.01E-01 1.31E-01
18 singlet -69.429871 4.79 38648 258.751 1.23E-01 3.63E-01 -2.46E-01 -9.25E-01 1.02
19 singlet -69.428513 4.83 38946 256.771 2.79E-03 -9.93E-02 3.90E-02 1.10E-01 1.53E-01
20 singlet -69.421365 5.02 40514 246.828 2.23E-01 -1.25 4.58E-01 -1.88E-01 1.34
21 singlet -69.418316 5.11 41184 242.817 2.02E-02 -3.43E-01 1.19E-01 1.71E-01 4.01E-01
22 singlet -69.415229 5.19 41861 238.887 5.46E-01 1.59 -6.58E-01 -1.14 2.07
23 singlet -69.412488 5.26 42463 235.502 8.85E-02 7.21E-01 -2.74E-01 -3.00E-01 8.28E-01
24 singlet -69.411288 5.30 42726 234.052 2.53E-01 -9.69E-01 3.04E-01 -9.59E-01 1.39
25 singlet -69.409911 5.33 43028 232.407 1.71E-02 -2.44E-01 1.01E-01 2.46E-01 3.61E-01
26 singlet -69.408165 5.38 43412 230.356 2.33E-01 -5.26E-02 1.18E-01 -1.32 1.33
27 singlet -69.407351 5.40 43590 229.412 2.79E-02 -4.12E-01 1.47E-01 -1.38E-01 4.59E-01
28 singlet -69.404778 5.47 44155 226.478 1.04E-02 -1.21E-01 1.47E-01 -2.03E-01 2.79E-01
29 singlet -69.403351 5.51 44468 224.883 9.14E-02 5.70E-01 -3.64E-01 4.67E-01 8.22E-01
30 singlet -69.401243 5.57 44931 222.567 3.66E-02 -3.67E-02 -2.57E-02 -5.16E-01 5.18E-01
31 singlet -69.397718 5.67 45704 218.800 3.74E-03 8.51E-03 5.90E-02 -1.53E-01 1.64E-01
32 singlet -69.396082 5.71 46063 217.095 2.10E-03 -9.47E-02 9.57E-03 -7.70E-02 1.22E-01
33 singlet -69.395443 5.73 46204 216.435 1.21E-03 -4.35E-02 7.72E-02 2.74E-02 9.28E-02
34 singlet -69.394403 5.76 46432 215.371 3.18E-03 6.18E-02 -1.36E-01 -1.12E-02 1.50E-01
35 singlet -69.393035 5.79 46732 213.988 4.45E-03 1.21E-01 -4.83E-02 1.19E-01 1.77E-01
36 singlet -69.391438 5.84 47083 212.395 1.10E-02 6.39E-02 5.57E-02 -2.64E-01 2.77E-01
37 singlet -69.390621 5.86 47262 211.588 1.54E-02 2.86E-01 -2.51E-02 1.57E-01 3.28E-01
38 singlet -69.389981 5.88 47402 210.962 5.36E-02 4.60E-01 7.95E-03 4.00E-01 6.10E-01
39 singlet -69.388381 5.92 47754 209.411 1.70E-02 9.38E-02 2.66E-01 -1.93E-01 3.42E-01
40 singlet -69.384983 6.01 48499 206.190 1.13E-01 1.08E-01 -8.43E-01 2.17E-01 8.78E-01
41 singlet -69.384548 6.02 48595 205.785 1.12E-02 -2.38E-01 -4.34E-02 -1.31E-01 2.75E-01
42 singlet -69.383751 6.05 48770 205.047 3.75E-02 3.80E-01 1.49E-01 2.93E-01 5.03E-01
43 singlet -69.382520 6.08 49040 203.918 2.84E-02 3.64E-01 2.21E-01 9.66E-02 4.37E-01
44 singlet -69.381476 6.11 49269 202.969 1.04E-01 3.09E-01 5.50E-01 5.45E-01 8.34E-01
45 singlet -69.380931 6.12 49389 202.478 1.69E-02 -7.45E-02 -3.24E-01 -4.84E-02 3.36E-01
46 singlet -69.379924 6.15 49610 201.576 2.41E-02 -5.90E-02 -3.90E-01 -6.16E-02 4.00E-01
47 singlet -69.379768 6.16 49644 201.436 2.63E-02 3.50E-01 1.85E-01 1.31E-01 4.18E-01
48 singlet -69.378361 6.19 49953 200.192 4.38E-02 4.13E-03 2.97E-01 -4.48E-01 5.37E-01
49 singlet -69.375545 6.27 50571 197.745 7.89E-03 1.25E-01 1.60E-01 9.94E-02 2.26E-01
50 singlet -69.374906 6.29 50711 197.198 1.39E-02 1.69E-01 -2.19E-01 -1.16E-01 3.01E-01
51 singlet -69.372673 6.35 51201 195.310 8.71E-03 -1.32E-02 1.05E-01 2.11E-01 2.36E-01
52 singlet -69.370908 6.40 51588 193.844 7.28E-02 3.61E-01 3.87E-01 -4.28E-01 6.81E-01
53 singlet -69.370214 6.41 51741 193.273 8.76E-03 -6.80E-02 1.69E-01 -1.49E-01 2.36E-01
54 singlet -69.369145 6.44 51975 192.401 5.03E-02 -4.28E-01 1.26E-01 -3.45E-01 5.64E-01
55 singlet -69.368059 6.47 52214 191.522 1.45E-02 -1.78E-01 1.75E-01 1.71E-01 3.03E-01
56 singlet -69.366967 6.50 52453 190.647 7.50E-03 5.04E-02 1.03E-02 2.10E-01 2.17E-01
57 singlet -69.366098 6.53 52644 189.957 5.99E-03 5.38E-02 2.51E-02 1.84E-01 1.93E-01
58 singlet -69.364687 6.57 52954 188.846 1.38E-02 -2.03E-01 -1.11E-01 1.79E-01 2.93E-01
59 singlet -69.364159 6.58 53070 188.433 4.56E-03 -2.26E-02 -5.44E-03 -1.66E-01 1.68E-01
60 singlet -69.362217 6.63 53496 186.932 9.22E-02 -4.06E-01 -3.42E-01 5.34E-01 7.53E-01
61 singlet -69.360500 6.68 53873 185.624 4.37E-02 -1.58E-01 -4.28E-01 -2.41E-01 5.16E-01
62 singlet -69.360188 6.69 53941 185.388 7.03E-03 1.29E-01 -1.59E-01 -2.46E-02 2.07E-01
63 singlet -69.359540 6.71 54084 184.901 2.19E-02 -2.91E-01 -1.35E-01 1.74E-01 3.65E-01
64 singlet -69.359181 6.72 54162 184.632 5.78E-02 5.30E-01 -1.37E-01 2.27E-01 5.92E-01
65 singlet -69.357109 6.77 54617 183.095 1.33E-02 5.13E-02 6.96E-02 -2.69E-01 2.83E-01
66 singlet -69.355223 6.82 55031 181.718 1.59E-02 1.76E-01 3.04E-02 -2.51E-01 3.08E-01
67 singlet -69.354696 6.84 55147 181.337 3.17E-02 -2.95E-01 -2.43E-01 -2.07E-01 4.35E-01
68 singlet -69.354488 6.84 55192 181.187 6.48E-03 -9.10E-02 9.01E-02 1.49E-01 1.96E-01
69 singlet -69.354288 6.85 55236 181.043 2.84E-03 1.39E-02 -1.26E-01 2.58E-02 1.30E-01
70 singlet -69.353341 6.87 55444 180.364 2.85E-02 1.99E-01 3.48E-03 3.60E-01 4.11E-01
71 singlet -69.352914 6.89 55538 180.060 8.37E-03 -1.80E-01 1.02E-01 -8.15E-02 2.22E-01
72 singlet -69.352805 6.89 55562 179.982 1.67E-03 2.18E-02 7.52E-02 -6.14E-02 9.95E-02
73 singlet -69.352747 6.89 55574 179.941 7.92E-04 -6.50E-02 2.87E-03 -2.13E-02 6.84E-02
74 singlet -69.352544 6.90 55619 179.797 3.61E-03 7.58E-02 -3.91E-02 -1.18E-01 1.46E-01
75 singlet -69.350005 6.96 56176 178.013 1.50E-02 -1.53E-01 2.28E-01 1.11E-01 2.96E-01
76 singlet -69.349754 6.97 56231 177.839 1.35E-03 -8.51E-02 -2.49E-02 -5.81E-03 8.89E-02
77 singlet -69.348447 7.01 56518 176.936 3.68E-02 -2.95E-01 1.49E-02 -3.56E-01 4.63E-01
78 singlet -69.347514 7.03 56723 176.298 1.07E-01 -5.78E-01 -2.73E-01 4.65E-01 7.91E-01
79 singlet -69.347427 7.04 56742 176.239 3.37E-02 -4.28E-01 4.39E-02 -1.01E-01 4.42E-01
80 singlet -69.347060 7.05 56823 175.988 3.34E-02 4.10E-01 -1.03E-01 -1.20E-01 4.39E-01
81 singlet -69.346734 7.05 56894 175.767 7.42E-03 -8.17E-02 1.19E-01 1.48E-01 2.07E-01
82 singlet -69.346056 7.07 57043 175.309 4.60E-01 -6.90E-01 -3.55E-01 -1.43 1.63
83 singlet -69.345837 7.08 57091 175.161 7.09E-02 5.64E-01 5.29E-04 3.00E-01 6.39E-01
84 singlet -69.344321 7.12 57424 174.146 1.76E-02 -2.05E-01 6.66E-02 -2.34E-01 3.18E-01
85 singlet -69.343856 7.13 57526 173.837 5.21E-02 5.25E-01 -5.85E-02 1.37E-01 5.46E-01
86 singlet -69.343254 7.15 57658 173.439 2.75E-02 -1.94E-01 -1.61E-01 3.05E-01 3.96E-01
87 singlet -69.343135 7.15 57684 173.360 6.34E-02 -2.37E-01 3.32E-02 5.52E-01 6.01E-01
88 singlet -69.342293 7.17 57869 172.807 3.15E-01 9.54E-03 -1.90E-01 -1.32 1.33
89 singlet -69.341892 7.19 57957 172.545 4.81E-02 -4.97E-01 1.59E-01 -1.43E-02 5.22E-01
90 singlet -69.340669 7.22 58225 171.749 1.85E-02 1.14E-02 -3.19E-02 -3.22E-01 3.24E-01
91 singlet -69.340159 7.23 58337 171.419 1.12E-02 -1.83E-01 1.41E-01 -9.98E-02 2.52E-01
92 singlet -69.339753 7.24 58426 171.158 1.13E-02 1.69E-01 1.09E-01 -1.51E-01 2.52E-01
93 singlet -69.339391 7.25 58506 170.925 1.41E-02 -2.57E-01 9.37E-02 -6.94E-02 2.82E-01
94 singlet -69.338746 7.27 58647 170.513 2.58E-02 -5.03E-02 2.27E-01 3.00E-01 3.80E-01
95 singlet -69.338601 7.28 58679 170.420 1.60E-02 -1.28E-01 -7.28E-02 2.61E-01 2.99E-01
96 singlet -69.338279 7.28 58750 170.215 1.40E-02 -1.85E-01 1.48E-01 1.48E-01 2.80E-01
97 singlet -69.337787 7.30 58858 169.903 5.06E-03 2.21E-02 -1.23E-01 1.12E-01 1.68E-01
98 singlet -69.337139 7.31 59000 169.493 2.37E-02 -2.33E-01 1.54E-01 -2.33E-01 3.64E-01
99 singlet -69.336445 7.33 59152 169.057 5.96E-02 -2.74E-01 -3.81E-02 -5.04E-01 5.75E-01
100 singlet -69.336208 7.34 59204 168.909 1.25E-02 4.53E-02 -1.45E-01 2.16E-01 2.64E-01
101 singlet -69.336058 7.34 59237 168.815 1.13E-02 -9.10E-02 -2.15E-01 -9.05E-02 2.50E-01
102 singlet -69.335548 7.36 59349 168.496 4.17E-02 6.67E-02 -2.25E-01 4.19E-01 4.81E-01
103 singlet -69.335261 7.37 59412 168.317 9.17E-03 1.61E-01 6.67E-02 1.42E-01 2.25E-01
104 singlet -69.334803 7.38 59513 168.034 1.02E-02 1.64E-01 -1.43E-01 -9.50E-02 2.37E-01
105 singlet -69.333867 7.40 59718 167.455 3.80E-02 4.30E-01 4.53E-02 1.47E-01 4.57E-01
106 singlet -69.333689 7.41 59757 167.346 1.21E-01 1.54E-01 6.81E-01 4.23E-01 8.17E-01
107 singlet -69.332949 7.43 59920 166.892 5.22E-03 -3.40E-02 1.65E-01 -4.02E-03 1.69E-01
108 singlet -69.332939 7.43 59922 166.886 1.74E-02 -1.31E-01 1.46E-01 2.38E-01 3.09E-01
109 singlet -69.332350 7.45 60051 166.527 1.77E-02 -1.04E-01 2.05E-01 2.09E-01 3.11E-01
110 singlet -69.332165 7.45 60092 166.414 1.10E-02 1.37E-01 1.25E-01 1.60E-01 2.45E-01
111 singlet -69.331928 7.46 60144 166.270 2.67E-02 2.34E-01 2.31E-01 -1.95E-01 3.82E-01
112 singlet -69.331702 7.46 60193 166.133 2.28E-02 9.02E-02 -9.11E-02 3.29E-01 3.53E-01
113 singlet -69.330059 7.51 60554 165.144 7.51E-02 -2.15E-01 5.53E-01 2.35E-01 6.39E-01
114 singlet -69.329802 7.51 60610 164.991 2.17E-03 7.65E-02 -7.67E-02 8.27E-03 1.08E-01
115 singlet -69.329759 7.52 60620 164.965 6.04E-02 2.37E-01 -5.08E-01 -1.13E-01 5.73E-01
116 singlet -69.329091 7.53 60766 164.567 3.42E-02 -2.68E-01 -1.48E-01 3.01E-01 4.30E-01
117 singlet -69.328779 7.54 60835 164.381 3.47E-02 -1.73E-01 2.45E-01 3.12E-01 4.33E-01
118 singlet -69.327766 7.57 61057 163.783 7.09E-02 6.62E-02 5.80E-01 -2.03E-01 6.18E-01
119 singlet -69.327083 7.59 61207 163.382 5.55E-03 3.30E-02 -1.63E-01 -4.64E-02 1.72E-01
120 singlet -69.326643 7.60 61304 163.124 1.26E-02 -5.56E-02 2.33E-01 1.02E-01 2.60E-01
121 singlet -69.325751 7.62 61499 162.605 4.04E-02 1.03E-01 -4.48E-01 -6.88E-02 4.65E-01
122 singlet -69.325352 7.64 61587 162.374 8.76E-03 -1.22E-01 -4.02E-02 -1.73E-01 2.16E-01
123 singlet -69.324702 7.65 61730 161.999 3.10E-02 -1.86E-01 -1.63E-02 3.61E-01 4.07E-01
124 singlet -69.324345 7.66 61808 161.793 2.43E-02 1.89E-01 1.27E-01 -2.77E-01 3.59E-01
125 singlet -69.324062 7.67 61870 161.631 4.76E-02 1.62E-01 4.73E-01 5.19E-02 5.03E-01
126 singlet -69.323686 7.68 61952 161.416 1.52E-02 -9.68E-02 -2.57E-01 -7.15E-02 2.84E-01
127 singlet -69.323314 7.69 62034 161.203 1.38E-02 1.52E-01 -2.22E-01 3.33E-02 2.71E-01
128 singlet -69.321923 7.73 62339 160.414 1.12E-02 -1.92E-01 -1.31E-01 -6.77E-02 2.43E-01
129 singlet -69.321547 7.74 62422 160.202 5.49E-03 6.41E-02 1.57E-01 5.91E-03 1.70E-01
130 singlet -69.320902 7.76 62563 159.839 2.16E-02 -2.37E-01 2.18E-01 1.00E-01 3.37E-01
131 singlet -69.320476 7.77 62657 159.601 1.24E-02 2.15E-01 -1.32E-01 -3.57E-02 2.55E-01
132 singlet -69.319979 7.78 62766 159.323 1.33E-02 2.50E-01 -6.76E-03 -8.74E-02 2.65E-01
133 singlet -69.319596 7.79 62850 159.110 2.17E-02 -2.59E-01 1.49E-01 -1.55E-01 3.37E-01
134 singlet -69.319020 7.81 62977 158.791 1.84E-02 -1.40E-01 1.05E-01 2.55E-01 3.10E-01
135 singlet -69.318381 7.83 63117 158.438 2.27E-03 -2.20E-02 -8.91E-02 5.84E-02 1.08E-01
136 singlet -69.318232 7.83 63150 158.356 6.16E-03 -1.00E-01 1.36E-01 -5.83E-02 1.79E-01
137 singlet -69.317905 7.84 63221 158.176 1.74E-02 -2.46E-01 -9.65E-02 1.43E-01 3.01E-01
138 singlet -69.317341 7.85 63345 157.867 1.86E-02 1.13E-01 1.44E-01 -2.51E-01 3.11E-01
139 singlet -69.317248 7.86 63366 157.816 9.25E-04 -3.40E-02 -1.75E-02 -5.77E-02 6.93E-02
140 singlet -69.316507 7.88 63528 157.412 2.23E-02 8.93E-02 -2.40E-01 2.23E-01 3.40E-01
141 singlet -69.316078 7.89 63622 157.180 2.50E-02 -3.25E-01 -3.96E-02 -1.49E-01 3.59E-01
142 singlet -69.315957 7.89 63649 157.114 3.52E-02 -4.21E-01 6.15E-02 2.88E-02 4.26E-01
143 singlet -69.314629 7.93 63940 156.397 4.76E-03 1.22E-01 4.48E-02 -8.69E-02 1.56E-01
144 singlet -69.314338 7.94 64004 156.242 9.59E-03 -3.71E-02 -9.42E-02 -1.97E-01 2.22E-01
145 singlet -69.313824 7.95 64117 155.967 3.29E-03 -4.71E-02 -2.99E-02 -1.17E-01 1.30E-01
146 singlet -69.312677 7.98 64369 155.357 2.31E-02 7.39E-02 1.05E-02 -3.35E-01 3.43E-01
147 singlet -69.312420 7.99 64425 155.221 1.60E-02 -2.38E-01 -5.58E-02 -1.48E-01 2.86E-01
148 singlet -69.312252 7.99 64462 155.132 3.38E-03 -7.37E-02 -3.09E-02 1.04E-01 1.31E-01
149 singlet -69.311875 8.00 64545 154.933 4.14E-03 -2.77E-02 1.90E-02 1.41E-01 1.45E-01
150 singlet -69.311522 8.01 64622 154.747 2.68E-03 -1.05E-01 3.68E-02 3.31E-02 1.16E-01
151 singlet -69.310540 8.04 64838 154.233 5.22E-03 -1.05E-01 1.20E-01 -3.02E-02 1.62E-01
152 singlet -69.309463 8.07 65074 153.672 4.24E-03 -9.72E-02 1.07E-01 2.01E-02 1.46E-01
153 singlet -69.309215 8.07 65128 153.544 2.50E-02 1.20E-02 -2.81E-01 2.17E-01 3.55E-01
154 singlet -69.308410 8.10 65305 153.129 1.52E-02 1.01E-01 -2.17E-01 1.39E-01 2.77E-01
155 singlet -69.308175 8.10 65357 153.008 1.82E-02 9.62E-03 2.23E-01 -2.04E-01 3.03E-01
156 singlet -69.307909 8.11 65415 152.871 2.75E-03 -3.01E-02 7.96E-03 -1.13E-01 1.17E-01
157 singlet -69.307755 8.11 65449 152.792 2.16E-02 -2.16E-01 -2.46E-01 -3.47E-02 3.29E-01
158 singlet -69.307338 8.13 65540 152.579 1.33E-02 -2.28E-01 4.70E-02 1.12E-01 2.58E-01
159 singlet -69.307047 8.13 65604 152.431 1.71E-02 1.14E-01 1.86E-01 1.95E-01 2.93E-01
160 singlet -69.306512 8.15 65722 152.158 2.25E-02 -2.76E-01 -1.22E-01 -1.47E-01 3.36E-01
161 singlet -69.305948 8.16 65846 151.872 1.47E-02 -1.12E-01 -1.59E-01 -1.88E-01 2.71E-01
162 singlet -69.305670 8.17 65907 151.732 3.31E-03 2.99E-02 -1.06E-01 6.58E-02 1.28E-01
163 singlet -69.305451 8.18 65955 151.621 6.20E-03 3.66E-02 -1.56E-01 7.10E-02 1.75E-01
164 singlet -69.305191 8.18 66012 151.490 1.85E-02 -6.69E-02 -2.92E-01 -5.03E-02 3.04E-01
165 singlet -69.304878 8.19 66080 151.332 4.85E-02 3.61E-01 3.31E-01 -2.79E-02 4.91E-01
166 singlet -69.304596 8.20 66142 151.191 2.60E-02 1.42E-01 -1.78E-01 -2.78E-01 3.60E-01
167 singlet -69.304239 8.21 66221 151.012 9.73E-03 9.81E-02 1.94E-01 -2.88E-02 2.19E-01
168 singlet -69.303841 8.22 66308 150.813 1.89E-02 1.02E-01 -7.18E-02 2.80E-01 3.06E-01
169 singlet -69.303233 8.24 66441 150.510 6.97E-03 1.46E-02 -1.51E-01 -1.06E-01 1.85E-01
170 singlet -69.303043 8.24 66483 150.416 8.48E-04 -3.34E-02 -5.55E-02 1.62E-03 6.48E-02
171 singlet -69.302834 8.25 66529 150.312 1.88E-02 -2.18E-01 2.05E-01 -5.31E-02 3.05E-01
172 singlet -69.301869 8.27 66741 149.835 1.23E-02 -1.79E-01 -1.68E-01 1.20E-02 2.46E-01
173 singlet -69.301624 8.28 66794 149.715 8.42E-03 -2.01E-01 2.69E-02 2.72E-03 2.03E-01
174 singlet -69.301451 8.29 66833 149.629 1.31E-02 -1.52E-01 5.91E-02 -1.95E-01 2.54E-01
175 singlet -69.300249 8.32 67096 149.041 7.65E-03 2.96E-02 -1.90E-01 -2.29E-02 1.93E-01
176 singlet -69.299926 8.33 67167 148.884 3.67E-03 1.23E-02 1.31E-01 -2.18E-02 1.34E-01
177 singlet -69.299392 8.34 67284 148.624 7.95E-03 6.68E-02 1.82E-01 3.42E-02 1.97E-01
178 singlet -69.298961 8.35 67379 148.416 3.55E-03 -1.17E-01 4.40E-02 -3.99E-02 1.31E-01
179 singlet -69.298679 8.36 67441 148.280 2.44E-03 9.98E-02 4.15E-02 1.58E-02 1.09E-01
180 singlet -69.298249 8.37 67535 148.072 4.89E-03 6.01E-02 8.67E-02 -1.12E-01 1.54E-01
181 singlet -69.298090 8.38 67570 147.996 2.45E-03 5.30E-03 9.20E-02 -5.88E-02 1.09E-01
182 singlet -69.297103 8.40 67787 147.523 4.95E-03 -4.99E-02 -1.18E-01 8.63E-02 1.55E-01
183 singlet -69.296946 8.41 67821 147.448 2.28E-02 -3.13E-01 1.67E-02 -1.10E-01 3.33E-01
184 singlet -69.296554 8.42 67907 147.261 1.04E-02 -1.47E-01 1.68E-01 1.88E-02 2.25E-01
185 singlet -69.296390 8.42 67943 147.183 2.46E-02 3.73E-02 -1.80E-02 -3.43E-01 3.45E-01
186 singlet -69.295909 8.44 68049 146.955 2.26E-02 -1.20E-01 -3.06E-01 -3.16E-02 3.30E-01
187 singlet -69.295259 8.45 68191 146.647 8.37E-03 1.24E-01 9.92E-02 -1.23E-01 2.01E-01
188 singlet -69.294389 8.48 68382 146.238 8.98E-03 -2.00E-01 -5.22E-02 -1.90E-02 2.07E-01
189 singlet -69.293832 8.49 68505 145.977 5.61E-04 -1.78E-02 4.08E-02 2.67E-02 5.19E-02
190 singlet -69.293629 8.50 68549 145.882 1.09E-02 8.30E-02 1.87E-01 1.01E-01 2.28E-01
191 singlet -69.293289 8.51 68624 145.723 1.61E-02 2.35E-01 1.35E-01 6.05E-02 2.78E-01
192 singlet -69.292922 8.52 68704 145.553 1.71E-02 -2.12E-01 6.21E-02 1.81E-01 2.86E-01
193 singlet -69.292881 8.52 68713 145.534 8.77E-03 -1.55E-01 7.69E-02 -1.09E-01 2.05E-01
194 singlet -69.292783 8.52 68735 145.488 4.71E-03 -1.48E-01 -7.62E-03 -1.80E-02 1.50E-01
195 singlet -69.292674 8.52 68759 145.437 1.34E-03 5.34E-03 7.87E-02 1.42E-02 8.01E-02
196 singlet -69.292501 8.53 68797 145.357 1.38E-02 -1.94E-01 -1.68E-01 -1.30E-02 2.57E-01
197 singlet -69.292023 8.54 68902 145.136 3.98E-03 1.04E-01 7.88E-02 4.34E-02 1.38E-01
198 singlet -69.290888 8.57 69151 144.613 1.46E-02 2.22E-01 -6.32E-02 -1.26E-01 2.63E-01
199 singlet -69.290052 8.60 69334 144.230 2.49E-02 2.21E-01 -1.92E-01 -1.80E-01 3.43E-01
200 singlet -69.289778 8.60 69394 144.105 6.66E-03 -1.40E-01 9.90E-02 4.72E-02 1.77E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.44Osc. strength : 1.11E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -12.9150 101a -8.4657 28.85
98a -12.9150 103a -7.8423 13.23
98a -12.9150 104a -7.6080 2.15
99a -12.8988 101a -8.4657 37.35
99a -12.8988 103a -7.8423 14.66
99a -12.8988 104a -7.6080 2.38

2 singlet∆E (eV): 3.46Osc. strength : 2.55E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -12.7586 102a -8.1631 5.15
100a -12.7586 103a -7.8423 22.91
100a -12.7586 104a -7.6080 69.7

3 singlet∆E (eV): 3.47Osc. strength : 7.03E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -12.9150 101a -8.4657 12.83
98a -12.9150 102a -8.1631 2.56
98a -12.9150 103a -7.8423 26.44
98a -12.9150 104a -7.6080 3.53
99a -12.8988 101a -8.4657 16.95
99a -12.8988 102a -8.1631 2.93
99a -12.8988 103a -7.8423 29.46
99a -12.8988 104a -7.6080 3.9

4 singlet∆E (eV): 3.54Osc. strength : 2.07E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -12.7586 101a -8.4657 34.11
100a -12.7586 102a -8.1631 60.86
100a -12.7586 104a -7.6080 4.47

5 singlet∆E (eV): 3.62Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -13.2923 101a -8.4657 11.34
97a -13.1471 101a -8.4657 6.75
97a -13.1471 102a -8.1631 1.54
98a -12.9150 101a -8.4657 43.95
99a -12.8988 101a -8.4657 32.94

6 singlet∆E (eV): 3.77Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -13.2923 101a -8.4657 9.6
97a -13.1471 101a -8.4657 21.62
97a -13.1471 102a -8.1631 15.9
98a -12.9150 101a -8.4657 1.93
98a -12.9150 102a -8.1631 23.48
99a -12.8988 101a -8.4657 1.84
99a -12.8988 102a -8.1631 23.18

7 singlet∆E (eV): 3.85Osc. strength : 2.69E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -13.2923 101a -8.4657 1.09
100a -12.7586 101a -8.4657 64.87
100a -12.7586 102a -8.1631 32.93

8 singlet∆E (eV): 3.91Osc. strength : 2.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -13.2923 101a -8.4657 71.22
96a -13.2923 102a -8.1631 1.63
97a -13.1471 101a -8.4657 3.2
97a -13.1471 102a -8.1631 4.59
98a -12.9150 101a -8.4657 6.12
98a -12.9150 102a -8.1631 2.93
99a -12.8988 101a -8.4657 5.28
99a -12.8988 102a -8.1631 2.69

9 singlet∆E (eV): 4.01Osc. strength : 4.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -13.1471 101a -8.4657 65.43
98a -12.9150 101a -8.4657 2.96
98a -12.9150 102a -8.1631 12.68
99a -12.8988 101a -8.4657 2.31
99a -12.8988 102a -8.1631 13.64

10 singlet∆E (eV): 4.16Osc. strength : 3.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -13.1471 101a -8.4657 1.82
97a -13.1471 102a -8.1631 74.79
98a -12.9150 102a -8.1631 6.49
99a -12.8988 102a -8.1631 12.79

11 singlet∆E (eV): 4.24Osc. strength : 3.28E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -12.9150 101a -8.4657 2.06
98a -12.9150 102a -8.1631 50.17
98a -12.9150 103a -7.8423 1.13
99a -12.8988 101a -8.4657 1.79
99a -12.8988 102a -8.1631 43.05
99a -12.8988 103a -7.8423 1.08

12 singlet∆E (eV): 4.33Osc. strength : 2.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -13.5899 101a -8.4657 97.06
96a -13.2923 101a -8.4657 1.32

13 singlet∆E (eV): 4.44Osc. strength : 6.63E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -13.5899 101a -8.4657 1.16
96a -13.2923 101a -8.4657 1.96
96a -13.2923 102a -8.1631 92.79

14 singlet∆E (eV): 4.51Osc. strength : 5.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -13.2923 103a -7.8423 2.34
98a -12.9150 103a -7.8423 14.26
99a -12.8988 103a -7.8423 13.41
100a -12.7586 103a -7.8423 52.83
100a -12.7586 104a -7.6080 15.11

15 singlet∆E (eV): 4.53Osc. strength : 9.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -13.2923 103a -7.8423 4.35
98a -12.9150 103a -7.8423 31.81
99a -12.8988 103a -7.8423 29.02
100a -12.7586 103a -7.8423 23.54
100a -12.7586 104a -7.6080 7.91

16 singlet∆E (eV): 4.66Osc. strength : 2.96E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -13.5899 102a -8.1631 98.35

17 singlet∆E (eV): 4.72Osc. strength : 2.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -13.2923 103a -7.8423 1.98
97a -13.1471 103a -7.8423 64.25
98a -12.9150 104a -7.6080 13.53
99a -12.8988 104a -7.6080 17.52

18 singlet∆E (eV): 4.79Osc. strength : 1.23E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -13.2923 103a -7.8423 9.21
97a -13.1471 103a -7.8423 18.6
97a -13.1471 104a -7.6080 21.99
98a -12.9150 104a -7.6080 13.51
99a -12.8988 103a -7.8423 1.71
99a -12.8988 104a -7.6080 31.56

19 singlet∆E (eV): 4.83Osc. strength : 2.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -12.9150 103a -7.8423 6.83
98a -12.9150 104a -7.6080 53.32
99a -12.8988 103a -7.8423 5.32
99a -12.8988 104a -7.6080 33.05

20 singlet∆E (eV): 5.02Osc. strength : 2.23E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -13.5899 103a -7.8423 17.37
96a -13.2923 103a -7.8423 42.06
96a -13.2923 104a -7.6080 26.58
97a -13.1471 103a -7.8423 2.23
97a -13.1471 104a -7.6080 6.35

21 singlet∆E (eV): 5.11Osc. strength : 2.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -13.5899 103a -7.8423 68.09
96a -13.2923 104a -7.6080 27.2
97a -13.1471 104a -7.6080 1.38

22 singlet∆E (eV): 5.19Osc. strength : 5.46E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -13.5899 103a -7.8423 3.86
95a -13.5899 104a -7.6080 5.83
96a -13.2923 103a -7.8423 2.74
96a -13.2923 104a -7.6080 22.07
97a -13.1471 104a -7.6080 38.93
97a -13.1471 106a -6.5688 1.25
98a -12.9150 104a -7.6080 2.92
98a -12.9150 105a -6.8414 3.22
99a -12.8988 104a -7.6080 2.51
99a -12.8988 105a -6.8414 1.08

23 singlet∆E (eV): 5.26Osc. strength : 8.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -13.5899 104a -7.6080 24.69
95a -13.5899 105a -6.8414 10.11
95a -13.5899 106a -6.5688 3.29
95a -13.5899 107a -6.4680 3.61
96a -13.2923 104a -7.6080 2.01
96a -13.2923 105a -6.8414 2.13
96a -13.2923 106a -6.5688 2.76
96a -13.2923 107a -6.4680 1.33
97a -13.1471 104a -7.6080 7.64
97a -13.1471 106a -6.5688 6.55

24 singlet∆E (eV): 5.30Osc. strength : 2.53E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -13.5899 103a -7.8423 3.39
95a -13.5899 104a -7.6080 2.89
96a -13.2923 103a -7.8423 13.28
96a -13.2923 104a -7.6080 10.19
97a -13.1471 103a -7.8423 2.18
98a -12.9150 104a -7.6080 1.7
98a -12.9150 105a -6.8414 8.76
99a -12.8988 104a -7.6080 1.12
99a -12.8988 105a -6.8414 30.94
100a -12.7586 105a -6.8414 16.09

25 singlet∆E (eV): 5.33Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -13.5899 104a -7.6080 1.42
95a -13.5899 105a -6.8414 1.08
97a -13.1471 105a -6.8414 1.18
98a -12.9150 105a -6.8414 16.92
98a -12.9150 107a -6.4680 1.91
99a -12.8988 105a -6.8414 12.32
99a -12.8988 107a -6.4680 1.86
100a -12.7586 105a -6.8414 53.51
100a -12.7586 107a -6.4680 2.7

26 singlet∆E (eV): 5.38Osc. strength : 2.33E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -13.5899 103a -7.8423 2.71
95a -13.5899 105a -6.8414 1.44
96a -13.2923 103a -7.8423 8.53
96a -13.2923 104a -7.6080 3.9
96a -13.2923 105a -6.8414 2.82
97a -13.1471 103a -7.8423 5.55
97a -13.1471 104a -7.6080 12.65
97a -13.1471 105a -6.8414 1.24
98a -12.9150 104a -7.6080 4.7
98a -12.9150 105a -6.8414 18.7

27 singlet∆E (eV): 5.40Osc. strength : 2.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -13.5899 104a -7.6080 61.8
95a -13.5899 105a -6.8414 9.37
95a -13.5899 106a -6.5688 1
95a -13.5899 107a -6.4680 1.44
96a -13.2923 103a -7.8423 1.25
96a -13.2923 104a -7.6080 1.67
96a -13.2923 105a -6.8414 1.21
97a -13.1471 106a -6.5688 3.47
98a -12.9150 106a -6.5688 6.28
99a -12.8988 106a -6.5688 6.82

28 singlet∆E (eV): 5.47Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -14.7216 101a -8.4657 95.71
94a -14.7216 102a -8.1631 1.51

29 singlet∆E (eV): 5.51Osc. strength : 9.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -13.2923 103a -7.8423 3.36
96a -13.2923 104a -7.6080 1.58
98a -12.9150 105a -6.8414 42.42
98a -12.9150 108a -6.0124 1.47
99a -12.8988 105a -6.8414 39.47
99a -12.8988 107a -6.4680 2.73
99a -12.8988 108a -6.0124 1.68

30 singlet∆E (eV): 5.57Osc. strength : 3.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -13.2923 105a -6.8414 3.01
97a -13.1471 105a -6.8414 85.49
97a -13.1471 107a -6.4680 4.33

31 singlet∆E (eV): 5.67Osc. strength : 3.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -12.7586 105a -6.8414 2.78
100a -12.7586 106a -6.5688 57.01
100a -12.7586 107a -6.4680 35.36
100a -12.7586 109a -5.7190 1.82

32 singlet∆E (eV): 5.71Osc. strength : 2.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -13.5899 105a -6.8414 1.48
96a -13.2923 105a -6.8414 34.54
98a -12.9150 106a -6.5688 2.22
98a -12.9150 107a -6.4680 21.44
99a -12.8988 105a -6.8414 1.5
99a -12.8988 106a -6.5688 2.96
99a -12.8988 107a -6.4680 25.96
100a -12.7586 106a -6.5688 2.48

33 singlet∆E (eV): 5.73Osc. strength : 1.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -12.7586 105a -6.8414 2.93
100a -12.7586 106a -6.5688 39.17
100a -12.7586 107a -6.4680 52.3
100a -12.7586 109a -5.7190 1.03
100a -12.7586 110a -5.4774 1.17

34 singlet∆E (eV): 5.76Osc. strength : 3.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0288 101a -8.4657 4.53
95a -13.5899 105a -6.8414 1.22
95a -13.5899 106a -6.5688 3.5
96a -13.2923 105a -6.8414 40.55
96a -13.2923 107a -6.4680 3.73
97a -13.1471 106a -6.5688 5.06
97a -13.1471 107a -6.4680 1.97
98a -12.9150 106a -6.5688 7.98
98a -12.9150 107a -6.4680 6.68
98a -12.9150 108a -6.0124 1.58

35 singlet∆E (eV): 5.79Osc. strength : 4.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -12.9150 105a -6.8414 1.72
98a -12.9150 106a -6.5688 27.19
98a -12.9150 107a -6.4680 15.79
98a -12.9150 108a -6.0124 1.14
99a -12.8988 105a -6.8414 1.5
99a -12.8988 106a -6.5688 35.81
99a -12.8988 107a -6.4680 12.16
99a -12.8988 108a -6.0124 1.12

36 singlet∆E (eV): 5.84Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -14.7216 102a -8.1631 1.28
95a -13.5899 105a -6.8414 5.86
96a -13.2923 105a -6.8414 2.42
96a -13.2923 106a -6.5688 4.39
96a -13.2923 107a -6.4680 3.97
97a -13.1471 106a -6.5688 34.94
97a -13.1471 107a -6.4680 2.21
98a -12.9150 106a -6.5688 12.5
98a -12.9150 107a -6.4680 4.38
99a -12.8988 106a -6.5688 12.07

37 singlet∆E (eV): 5.86Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0288 101a -8.4657 11.34
93a -15.0288 102a -8.1631 2.11
94a -14.7216 102a -8.1631 2.93
97a -13.1471 106a -6.5688 2
98a -12.9150 106a -6.5688 21.38
98a -12.9150 107a -6.4680 18.4
98a -12.9150 108a -6.0124 3.1
99a -12.8988 106a -6.5688 10.08
99a -12.8988 107a -6.4680 20.8
99a -12.8988 108a -6.0124 2.91

38 singlet∆E (eV): 5.88Osc. strength : 5.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0288 101a -8.4657 30.92
93a -15.0288 102a -8.1631 11.79
94a -14.7216 102a -8.1631 23.87
94a -14.7216 104a -7.6080 1.09
97a -13.1471 106a -6.5688 1.44
98a -12.9150 107a -6.4680 11.68
99a -12.8988 106a -6.5688 4.17
99a -12.8988 107a -6.4680 5.28

39 singlet∆E (eV): 5.92Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0288 101a -8.4657 3.16
94a -14.7216 102a -8.1631 7.63
95a -13.5899 106a -6.5688 4.62
97a -13.1471 105a -6.8414 3.05
97a -13.1471 106a -6.5688 3.43
97a -13.1471 107a -6.4680 60.38
98a -12.9150 106a -6.5688 1.09
98a -12.9150 107a -6.4680 1.1
98a -12.9150 108a -6.0124 4.58

40 singlet∆E (eV): 6.01Osc. strength : 1.13E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.0973 104a -7.6080 1.67
90a -15.9113 103a -7.8423 1.13
90a -15.9113 104a -7.6080 2.65
93a -15.0288 101a -8.4657 13.81
93a -15.0288 102a -8.1631 9.85
94a -14.7216 102a -8.1631 38.05
94a -14.7216 104a -7.6080 2.61
96a -13.2923 107a -6.4680 6.09
97a -13.1471 107a -6.4680 9.89
98a -12.9150 107a -6.4680 1.52

41 singlet∆E (eV): 6.02Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0288 102a -8.1631 8.99
95a -13.5899 105a -6.8414 5.7
96a -13.2923 106a -6.5688 37.72
96a -13.2923 107a -6.4680 2.41
97a -13.1471 106a -6.5688 8.88
97a -13.1471 107a -6.4680 3.22
98a -12.9150 107a -6.4680 2.89
98a -12.9150 108a -6.0124 10.98
99a -12.8988 108a -6.0124 11.93

42 singlet∆E (eV): 6.05Osc. strength : 3.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0288 102a -8.1631 2.51
93a -15.0288 103a -7.8423 2.34
94a -14.7216 102a -8.1631 1.34
95a -13.5899 105a -6.8414 5.87
95a -13.5899 106a -6.5688 1.54
96a -13.2923 106a -6.5688 13.82
96a -13.2923 107a -6.4680 11.58
96a -13.2923 108a -6.0124 1.51
97a -13.1471 106a -6.5688 1.3
98a -12.9150 107a -6.4680 1.93

43 singlet∆E (eV): 6.08Osc. strength : 2.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0288 101a -8.4657 3.61
93a -15.0288 102a -8.1631 26.61
95a -13.5899 106a -6.5688 7.22
96a -13.2923 106a -6.5688 1.56
96a -13.2923 107a -6.4680 31.93
97a -13.1471 106a -6.5688 6.15
98a -12.9150 108a -6.0124 3.6
99a -12.8988 108a -6.0124 7.6

44 singlet∆E (eV): 6.11Osc. strength : 1.04E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.2629 103a -7.8423 1.29
93a -15.0288 101a -8.4657 8.45
93a -15.0288 102a -8.1631 21.15
94a -14.7216 103a -7.8423 3.11
95a -13.5899 105a -6.8414 2.45
95a -13.5899 106a -6.5688 2.97
95a -13.5899 107a -6.4680 4.47
96a -13.2923 105a -6.8414 1.8
96a -13.2923 106a -6.5688 2.74
96a -13.2923 107a -6.4680 7.34

45 singlet∆E (eV): 6.12Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.2629 103a -7.8423 1.03
93a -15.0288 101a -8.4657 6.44
93a -15.0288 102a -8.1631 11.09
95a -13.5899 105a -6.8414 15.6
95a -13.5899 106a -6.5688 2.86
95a -13.5899 107a -6.4680 11.72
96a -13.2923 106a -6.5688 8.74
96a -13.2923 107a -6.4680 4.64
96a -13.2923 108a -6.0124 4.93
97a -13.1471 108a -6.0124 2.7

46 singlet∆E (eV): 6.15Osc. strength : 2.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0288 101a -8.4657 1.41
93a -15.0288 102a -8.1631 1.31
94a -14.7216 103a -7.8423 24.18
94a -14.7216 104a -7.6080 3.99
95a -13.5899 107a -6.4680 2.13
96a -13.2923 107a -6.4680 2.06
100a -12.7586 107a -6.4680 3.02
100a -12.7586 108a -6.0124 10.32
100a -12.7586 109a -5.7190 34.16
100a -12.7586 110a -5.4774 5.16

47 singlet∆E (eV): 6.15Osc. strength : 2.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0288 103a -7.8423 1.33
94a -14.7216 103a -7.8423 1.9
95a -13.5899 105a -6.8414 16.43
95a -13.5899 106a -6.5688 3.15
95a -13.5899 107a -6.4680 18.37
96a -13.2923 106a -6.5688 8.54
96a -13.2923 107a -6.4680 6.19
96a -13.2923 108a -6.0124 1.36
97a -13.1471 107a -6.4680 1.71
97a -13.1471 108a -6.0124 3.23

48 singlet∆E (eV): 6.19Osc. strength : 4.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -14.7216 102a -8.1631 1.72
94a -14.7216 103a -7.8423 60.79
100a -12.7586 107a -6.4680 1.41
100a -12.7586 108a -6.0124 1.95
100a -12.7586 109a -5.7190 20.01
100a -12.7586 110a -5.4774 5.8

49 singlet∆E (eV): 6.27Osc. strength : 7.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.1460 101a -8.4657 2.04
92a -15.4044 101a -8.4657 95.68

50 singlet∆E (eV): 6.29Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -12.7586 108a -6.0124 79.72
100a -12.7586 109a -5.7190 11.76
100a -12.7586 110a -5.4774 3.03

51 singlet∆E (eV): 6.35Osc. strength : 8.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -14.7216 103a -7.8423 1.22
96a -13.2923 108a -6.0124 1.85
97a -13.1471 107a -6.4680 2.13
97a -13.1471 108a -6.0124 3.43
97a -13.1471 109a -5.7190 15.92
97a -13.1471 110a -5.4774 2.77
97a -13.1471 113a -4.8332 1.06
98a -12.9150 109a -5.7190 27.63
98a -12.9150 110a -5.4774 1.73
99a -12.8988 108a -6.0124 1.08

52 singlet∆E (eV): 6.40Osc. strength : 7.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0288 103a -7.8423 11.8
93a -15.0288 104a -7.6080 1.38
94a -14.7216 102a -8.1631 3.76
94a -14.7216 103a -7.8423 1.59
94a -14.7216 104a -7.6080 59.83
96a -13.2923 108a -6.0124 1.78
98a -12.9150 109a -5.7190 1.66
100a -12.7586 108a -6.0124 1.67
100a -12.7586 110a -5.4774 3.48

53 singlet∆E (eV): 6.41Osc. strength : 8.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -14.7216 104a -7.6080 3.04
95a -13.5899 106a -6.5688 1.01
96a -13.2923 107a -6.4680 1.1
96a -13.2923 108a -6.0124 57.85
97a -13.1471 108a -6.0124 3.9
98a -12.9150 108a -6.0124 8.34
98a -12.9150 109a -5.7190 1.9
98a -12.9150 111a -5.2999 2.66
99a -12.8988 108a -6.0124 7
99a -12.8988 109a -5.7190 1.81

54 singlet∆E (eV): 6.44Osc. strength : 5.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0288 103a -7.8423 69.34
94a -14.7216 104a -7.6080 13.44

55 singlet∆E (eV): 6.47Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -14.7216 104a -7.6080 1.79
98a -12.9150 110a -5.4774 1.61
99a -12.8988 110a -5.4774 1.74
100a -12.7586 109a -5.7190 17.81
100a -12.7586 110a -5.4774 64.68
100a -12.7586 114a -4.7763 2.34
100a -12.7586 116a -4.6714 1.9

56 singlet∆E (eV): 6.50Osc. strength : 7.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -13.2923 108a -6.0124 9.96
97a -13.1471 108a -6.0124 71.27
97a -13.1471 109a -5.7190 2.05
97a -13.1471 111a -5.2999 2.12
98a -12.9150 108a -6.0124 1.38
98a -12.9150 110a -5.4774 1.71
99a -12.8988 108a -6.0124 1.25
99a -12.8988 110a -5.4774 1.71
100a -12.7586 110a -5.4774 1.14

57 singlet∆E (eV): 6.53Osc. strength : 5.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -15.6973 101a -8.4657 93.46
92a -15.4044 102a -8.1631 2.62

58 singlet∆E (eV): 6.57Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -14.7216 104a -7.6080 3.43
95a -13.5899 107a -6.4680 2.23
96a -13.2923 108a -6.0124 1.82
97a -13.1471 107a -6.4680 1.34
97a -13.1471 108a -6.0124 3.33
97a -13.1471 109a -5.7190 6.86
97a -13.1471 110a -5.4774 2.85
98a -12.9150 109a -5.7190 6.18
98a -12.9150 110a -5.4774 23.66
99a -12.8988 109a -5.7190 8.96

59 singlet∆E (eV): 6.58Osc. strength : 4.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.1460 102a -8.1631 2.2
91a -15.6973 101a -8.4657 2.55
92a -15.4044 102a -8.1631 93.19

60 singlet∆E (eV): 6.63Osc. strength : 9.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0288 103a -7.8423 1.19
95a -13.5899 105a -6.8414 6.28
95a -13.5899 106a -6.5688 8.86
95a -13.5899 107a -6.4680 7.61
95a -13.5899 108a -6.0124 29.21
95a -13.5899 109a -5.7190 1.56
95a -13.5899 111a -5.2999 1.75
96a -13.2923 106a -6.5688 4.61
96a -13.2923 107a -6.4680 1.14
96a -13.2923 108a -6.0124 2.21

61 singlet∆E (eV): 6.68Osc. strength : 4.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.9113 101a -8.4657 24.15
95a -13.5899 107a -6.4680 3.24
95a -13.5899 108a -6.0124 4.48
96a -13.2923 109a -5.7190 1.41
97a -13.1471 109a -5.7190 32.35
97a -13.1471 110a -5.4774 6.26
98a -12.9150 110a -5.4774 5.59
99a -12.8988 109a -5.7190 4.57
99a -12.8988 110a -5.4774 3.59

62 singlet∆E (eV): 6.69Osc. strength : 7.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.9113 101a -8.4657 4.04
93a -15.0288 103a -7.8423 1.72
93a -15.0288 104a -7.6080 2.16
98a -12.9150 109a -5.7190 33.52
98a -12.9150 110a -5.4774 1.75
98a -12.9150 111a -5.2999 1.57
98a -12.9150 112a -5.1719 7.68
99a -12.8988 109a -5.7190 29.4
99a -12.8988 110a -5.4774 1.33
99a -12.8988 111a -5.2999 2.92

63 singlet∆E (eV): 6.71Osc. strength : 2.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.9113 101a -8.4657 53.73
93a -15.0288 104a -7.6080 19.93
95a -13.5899 108a -6.0124 3.23
97a -13.1471 109a -5.7190 7.35
97a -13.1471 110a -5.4774 1.72
98a -12.9150 110a -5.4774 1.98
99a -12.8988 110a -5.4774 2.66

64 singlet∆E (eV): 6.72Osc. strength : 5.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.9113 101a -8.4657 11.65
93a -15.0288 103a -7.8423 1.21
93a -15.0288 104a -7.6080 70.1
95a -13.5899 108a -6.0124 1.91
97a -13.1471 109a -5.7190 2.04
98a -12.9150 109a -5.7190 1.79
99a -12.8988 109a -5.7190 1.12
99a -12.8988 110a -5.4774 1.06

65 singlet∆E (eV): 6.77Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -12.7586 108a -6.0124 2.21
100a -12.7586 110a -5.4774 1.4
100a -12.7586 111a -5.2999 80.03
100a -12.7586 112a -5.1719 1.32
100a -12.7586 113a -4.8332 3.06
100a -12.7586 116a -4.6714 3.7

66 singlet∆E (eV): 6.82Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.9113 102a -8.1631 1.89
91a -15.6973 102a -8.1631 20.98
95a -13.5899 108a -6.0124 4.74
96a -13.2923 110a -5.4774 1.02
97a -13.1471 108a -6.0124 1.26
97a -13.1471 110a -5.4774 28.98
98a -12.9150 109a -5.7190 1.41
98a -12.9150 110a -5.4774 2.44
98a -12.9150 111a -5.2999 6.59
99a -12.8988 110a -5.4774 4.02

67 singlet∆E (eV): 6.84Osc. strength : 3.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.0973 101a -8.4657 2.11
91a -15.6973 102a -8.1631 5.95
94a -14.7216 105a -6.8414 2.99
97a -13.1471 109a -5.7190 1.87
97a -13.1471 110a -5.4774 22.8
98a -12.9150 108a -6.0124 1.41
98a -12.9150 112a -5.1719 8.78
99a -12.8988 109a -5.7190 8.07
99a -12.8988 110a -5.4774 5.87
99a -12.8988 111a -5.2999 26.03

68 singlet∆E (eV): 6.84Osc. strength : 6.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.0973 101a -8.4657 1.02
91a -15.6973 102a -8.1631 46.24
94a -14.7216 105a -6.8414 4.09
97a -13.1471 110a -5.4774 4.85
98a -12.9150 108a -6.0124 1.22
98a -12.9150 109a -5.7190 5.32
98a -12.9150 110a -5.4774 1.95
98a -12.9150 111a -5.2999 3.39
98a -12.9150 112a -5.1719 1.13
98a -12.9150 113a -4.8332 1.38

69 singlet∆E (eV): 6.85Osc. strength : 2.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.0973 101a -8.4657 1.85
91a -15.6973 102a -8.1631 16.02
97a -13.1471 108a -6.0124 1.06
97a -13.1471 109a -5.7190 3.88
98a -12.9150 109a -5.7190 6.74
98a -12.9150 110a -5.4774 2.29
98a -12.9150 111a -5.2999 32.97
99a -12.8988 108a -6.0124 1.99
99a -12.8988 109a -5.7190 2.09
99a -12.8988 111a -5.2999 2.17

70 singlet∆E (eV): 6.87Osc. strength : 2.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.2629 101a -8.4657 1.82
88a -16.1460 101a -8.4657 1.12
89a -16.0973 101a -8.4657 71.34
91a -15.6973 102a -8.1631 1.22
94a -14.7216 105a -6.8414 1.57
95a -13.5899 108a -6.0124 1.92
96a -13.2923 112a -5.1719 1.06
97a -13.1471 110a -5.4774 1.72
98a -12.9150 110a -5.4774 3.21
98a -12.9150 112a -5.1719 2.6

71 singlet∆E (eV): 6.89Osc. strength : 8.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -12.9150 109a -5.7190 1.69
98a -12.9150 110a -5.4774 8.39
98a -12.9150 111a -5.2999 26.08
98a -12.9150 112a -5.1719 13.54
98a -12.9150 114a -4.7763 1.21
99a -12.8988 109a -5.7190 1.94
99a -12.8988 110a -5.4774 8.45
99a -12.8988 111a -5.2999 12.66
99a -12.8988 112a -5.1719 17.77
99a -12.8988 114a -4.7763 1.03

72 singlet∆E (eV): 6.89Osc. strength : 1.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.0973 101a -8.4657 7.23
94a -14.7216 105a -6.8414 7.38
96a -13.2923 109a -5.7190 3.95
98a -12.9150 110a -5.4774 19.83
98a -12.9150 112a -5.1719 20.03
98a -12.9150 115a -4.7048 1.32
99a -12.8988 110a -5.4774 22.53
99a -12.8988 112a -5.1719 6.52
99a -12.8988 115a -4.7048 2.04

73 singlet∆E (eV): 6.89Osc. strength : 7.92E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -14.7216 105a -6.8414 7.88
96a -13.2923 108a -6.0124 1.92
96a -13.2923 109a -5.7190 21.52
96a -13.2923 111a -5.2999 2.42
96a -13.2923 112a -5.1719 5.82
97a -13.1471 110a -5.4774 7.12
97a -13.1471 112a -5.1719 2.56
98a -12.9150 110a -5.4774 12.69
98a -12.9150 111a -5.2999 2.69
98a -12.9150 112a -5.1719 3.67

74 singlet∆E (eV): 6.90Osc. strength : 3.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.0973 101a -8.4657 3.35
91a -15.6973 102a -8.1631 4.84
94a -14.7216 105a -6.8414 65.24
94a -14.7216 107a -6.4680 2.6
96a -13.2923 109a -5.7190 4.94
96a -13.2923 112a -5.1719 1.61
97a -13.1471 112a -5.1719 1.01
98a -12.9150 112a -5.1719 4.63

75 singlet∆E (eV): 6.96Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.2629 101a -8.4657 16.58
87a -16.2629 103a -7.8423 1.11
95a -13.5899 108a -6.0124 9.45
95a -13.5899 109a -5.7190 2.65
96a -13.2923 108a -6.0124 2
96a -13.2923 109a -5.7190 27.11
96a -13.2923 110a -5.4774 3.35
97a -13.1471 109a -5.7190 3.1
97a -13.1471 110a -5.4774 1.13
97a -13.1471 112a -5.1719 2.03

76 singlet∆E (eV): 6.97Osc. strength : 1.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.1460 103a -7.8423 1.29
92a -15.4044 103a -7.8423 86.26
92a -15.4044 104a -7.6080 2.44
92a -15.4044 106a -6.5688 6.26

77 singlet∆E (eV): 7.01Osc. strength : 3.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.2629 101a -8.4657 2.39
90a -15.9113 102a -8.1631 2.51
95a -13.5899 106a -6.5688 1.2
95a -13.5899 107a -6.4680 1.61
96a -13.2923 108a -6.0124 2.16
96a -13.2923 111a -5.2999 6.4
97a -13.1471 110a -5.4774 2.5
97a -13.1471 111a -5.2999 53.28
97a -13.1471 113a -4.8332 1.08
98a -12.9150 113a -4.8332 4.25

78 singlet∆E (eV): 7.03Osc. strength : 1.07E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.2629 101a -8.4657 1.17
90a -15.9113 102a -8.1631 21.48
92a -15.4044 104a -7.6080 1.28
95a -13.5899 105a -6.8414 2.2
95a -13.5899 107a -6.4680 5.71
95a -13.5899 108a -6.0124 22.2
96a -13.2923 106a -6.5688 2.39
96a -13.2923 109a -5.7190 6.06
97a -13.1471 106a -6.5688 1.93
97a -13.1471 109a -5.7190 2.16

79 singlet∆E (eV): 7.03Osc. strength : 3.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.2629 101a -8.4657 13.14
88a -16.1460 101a -8.4657 3.91
90a -15.9113 102a -8.1631 19.76
96a -13.2923 109a -5.7190 8.31
96a -13.2923 110a -5.4774 1.89
97a -13.1471 112a -5.1719 1.09
98a -12.9150 112a -5.1719 3.35
99a -12.8988 112a -5.1719 2.65
100a -12.7586 112a -5.1719 16.97
100a -12.7586 113a -4.8332 8.74

80 singlet∆E (eV): 7.05Osc. strength : 3.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.2629 101a -8.4657 4.23
88a -16.1460 101a -8.4657 13.86
90a -15.9113 102a -8.1631 8.66
95a -13.5899 109a -5.7190 1.53
96a -13.2923 109a -5.7190 2.05
98a -12.9150 112a -5.1719 1.08
100a -12.7586 109a -5.7190 1.91
100a -12.7586 112a -5.1719 32.48
100a -12.7586 113a -4.8332 15.2
100a -12.7586 116a -4.6714 2.58

81 singlet∆E (eV): 7.05Osc. strength : 7.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.2629 101a -8.4657 2.46
88a -16.1460 101a -8.4657 74.53
90a -15.9113 102a -8.1631 5.48
92a -15.4044 101a -8.4657 1.85
96a -13.2923 109a -5.7190 1.95
100a -12.7586 112a -5.1719 3.01
100a -12.7586 113a -4.8332 1.16

82 singlet∆E (eV): 7.07Osc. strength : 4.60E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -13.5899 106a -6.5688 15.36
95a -13.5899 107a -6.4680 13.38
95a -13.5899 109a -5.7190 14.16
95a -13.5899 110a -5.4774 9.71
96a -13.2923 105a -6.8414 1
96a -13.2923 107a -6.4680 1.31
96a -13.2923 110a -5.4774 7.46
96a -13.2923 111a -5.2999 9.32
97a -13.1471 106a -6.5688 1.8
97a -13.1471 109a -5.7190 1.55

83 singlet∆E (eV): 7.08Osc. strength : 7.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.2629 101a -8.4657 21.48
88a -16.1460 101a -8.4657 1.14
89a -16.0973 101a -8.4657 1.14
90a -15.9113 102a -8.1631 16.54
95a -13.5899 105a -6.8414 1.66
95a -13.5899 107a -6.4680 2.06
95a -13.5899 108a -6.0124 11.48
95a -13.5899 109a -5.7190 17.05
95a -13.5899 111a -5.2999 1.47
96a -13.2923 110a -5.4774 1.3

84 singlet∆E (eV): 7.12Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.0973 102a -8.1631 1.95
90a -15.9113 102a -8.1631 1.05
92a -15.4044 103a -7.8423 6.02
92a -15.4044 104a -7.6080 38.83
92a -15.4044 105a -6.8414 18.86
92a -15.4044 106a -6.5688 5.07
92a -15.4044 107a -6.4680 6.46
93a -15.0288 105a -6.8414 6.09
94a -14.7216 106a -6.5688 1.32
96a -13.2923 109a -5.7190 1.13

85 singlet∆E (eV): 7.13Osc. strength : 5.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.2629 101a -8.4657 7.49
89a -16.0973 102a -8.1631 3.85
92a -15.4044 104a -7.6080 2.66
92a -15.4044 105a -6.8414 1.58
95a -13.5899 109a -5.7190 9.73
96a -13.2923 110a -5.4774 50.02
96a -13.2923 111a -5.2999 2.94
98a -12.9150 112a -5.1719 1.66
98a -12.9150 113a -4.8332 1.49
99a -12.8988 113a -4.8332 1.64

86 singlet∆E (eV): 7.15Osc. strength : 2.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.0973 102a -8.1631 6.02
95a -13.5899 109a -5.7190 4.04
96a -13.2923 111a -5.2999 1.68
100a -12.7586 110a -5.4774 1.87
100a -12.7586 111a -5.2999 1.46
100a -12.7586 112a -5.1719 21.87
100a -12.7586 113a -4.8332 20.8
100a -12.7586 114a -4.7763 17.3
100a -12.7586 115a -4.7048 2.45
100a -12.7586 117a -4.5526 11.8

87 singlet∆E (eV): 7.15Osc. strength : 6.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.0973 102a -8.1631 15.88
90a -15.9113 102a -8.1631 1.02
92a -15.4044 104a -7.6080 1.81
92a -15.4044 105a -6.8414 1.03
95a -13.5899 106a -6.5688 3.09
95a -13.5899 109a -5.7190 16.37
95a -13.5899 110a -5.4774 1.29
96a -13.2923 109a -5.7190 5.1
96a -13.2923 110a -5.4774 1.08
96a -13.2923 111a -5.2999 14.05

88 singlet∆E (eV): 7.17Osc. strength : 3.15E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.0973 102a -8.1631 1.22
91a -15.6973 103a -7.8423 1.21
95a -13.5899 106a -6.5688 13.79
95a -13.5899 108a -6.0124 1.7
95a -13.5899 109a -5.7190 11.46
96a -13.2923 107a -6.4680 2.78
96a -13.2923 110a -5.4774 1.92
96a -13.2923 111a -5.2999 12
96a -13.2923 112a -5.1719 5.74
97a -13.1471 107a -6.4680 1.25

89 singlet∆E (eV): 7.19Osc. strength : 4.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.2629 101a -8.4657 1.1
89a -16.0973 102a -8.1631 45.34
93a -15.0288 105a -6.8414 5.97
94a -14.7216 106a -6.5688 1
94a -14.7216 107a -6.4680 1.16
95a -13.5899 109a -5.7190 1.06
96a -13.2923 110a -5.4774 7.37
96a -13.2923 111a -5.2999 10.37
97a -13.1471 111a -5.2999 2.66
97a -13.1471 112a -5.1719 1.05

90 singlet∆E (eV): 7.22Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.9113 104a -7.6080 1.08
91a -15.6973 103a -7.8423 12.14
91a -15.6973 106a -6.5688 1.22
92a -15.4044 104a -7.6080 2
93a -15.0288 105a -6.8414 52.86
94a -14.7216 106a -6.5688 2.67
94a -14.7216 107a -6.4680 2.49
96a -13.2923 110a -5.4774 3.05
96a -13.2923 111a -5.2999 2.2
96a -13.2923 112a -5.1719 6.5

91 singlet∆E (eV): 7.23Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -15.6973 103a -7.8423 62.51
91a -15.6973 106a -6.5688 4.86
92a -15.4044 104a -7.6080 4.82
93a -15.0288 105a -6.8414 12.26
94a -14.7216 106a -6.5688 2.66

92 singlet∆E (eV): 7.24Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -12.7586 110a -5.4774 2.75
100a -12.7586 112a -5.1719 14.32
100a -12.7586 113a -4.8332 15.52
100a -12.7586 114a -4.7763 23.09
100a -12.7586 115a -4.7048 1.27
100a -12.7586 116a -4.6714 26.15
100a -12.7586 117a -4.5526 7.37
100a -12.7586 119a -4.1928 1.79
100a -12.7586 120a -3.9837 1

93 singlet∆E (eV): 7.25Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.2629 102a -8.1631 4.27
89a -16.0973 102a -8.1631 5.24
90a -15.9113 102a -8.1631 2.38
92a -15.4044 104a -7.6080 1.07
93a -15.0288 105a -6.8414 7.51
95a -13.5899 106a -6.5688 1.03
95a -13.5899 109a -5.7190 4.15
95a -13.5899 110a -5.4774 4.66
96a -13.2923 109a -5.7190 3.03
96a -13.2923 112a -5.1719 33.22

94 singlet∆E (eV): 7.27Osc. strength : 2.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.2629 102a -8.1631 3.46
89a -16.0973 102a -8.1631 1.81
90a -15.9113 102a -8.1631 1.75
90a -15.9113 103a -7.8423 3.56
91a -15.6973 103a -7.8423 1.19
91a -15.6973 104a -7.6080 1.92
92a -15.4044 104a -7.6080 2.86
94a -14.7216 106a -6.5688 15.52
94a -14.7216 107a -6.4680 4.82
96a -13.2923 112a -5.1719 6.65

95 singlet∆E (eV): 7.28Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -15.6973 103a -7.8423 1.48
91a -15.6973 104a -7.6080 1.32
91a -15.6973 105a -6.8414 1.02
92a -15.4044 104a -7.6080 5.34
92a -15.4044 105a -6.8414 1.31
94a -14.7216 105a -6.8414 1.21
94a -14.7216 106a -6.5688 20.77
94a -14.7216 107a -6.4680 15.52
95a -13.5899 110a -5.4774 1.3
96a -13.2923 112a -5.1719 4.23

96 singlet∆E (eV): 7.28Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -13.2923 112a -5.1719 4.06
97a -13.1471 111a -5.2999 1.58
97a -13.1471 113a -4.8332 1.35
97a -13.1471 114a -4.7763 1.39
97a -13.1471 117a -4.5526 1.61
98a -12.9150 110a -5.4774 1.83
98a -12.9150 113a -4.8332 16.74
98a -12.9150 114a -4.7763 3.48
98a -12.9150 115a -4.7048 21.65
98a -12.9150 116a -4.6714 7.44

97 singlet∆E (eV): 7.30Osc. strength : 5.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -15.4044 103a -7.8423 1.12
92a -15.4044 104a -7.6080 6.43
92a -15.4044 105a -6.8414 21.92
92a -15.4044 106a -6.5688 9.63
92a -15.4044 107a -6.4680 13.53
93a -15.0288 105a -6.8414 1.24
94a -14.7216 106a -6.5688 22.43
94a -14.7216 107a -6.4680 7.35
95a -13.5899 110a -5.4774 2.14
97a -13.1471 112a -5.1719 2.36

98 singlet∆E (eV): 7.31Osc. strength : 2.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.2629 102a -8.1631 13.25
87a -16.2629 103a -7.8423 1.39
88a -16.1460 102a -8.1631 4.37
89a -16.0973 103a -7.8423 1.95
90a -15.9113 103a -7.8423 1.47
90a -15.9113 104a -7.6080 2.24
91a -15.6973 103a -7.8423 2.99
92a -15.4044 105a -6.8414 1.24
94a -14.7216 106a -6.5688 3.05
94a -14.7216 107a -6.4680 2.18

99 singlet∆E (eV): 7.33Osc. strength : 5.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.2629 102a -8.1631 23.64
88a -16.1460 102a -8.1631 7.8
92a -15.4044 104a -7.6080 1.26
92a -15.4044 105a -6.8414 2.34
94a -14.7216 107a -6.4680 1.02
95a -13.5899 106a -6.5688 1.07
95a -13.5899 109a -5.7190 2.42
95a -13.5899 110a -5.4774 38.37
95a -13.5899 112a -5.1719 1.35
96a -13.2923 112a -5.1719 1.32

100 singlet∆E (eV): 7.34Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.0973 103a -7.8423 2.26
90a -15.9113 103a -7.8423 4.51
90a -15.9113 104a -7.6080 1.53
91a -15.6973 106a -6.5688 1.5
92a -15.4044 104a -7.6080 2.59
92a -15.4044 105a -6.8414 6.73
92a -15.4044 106a -6.5688 1.52
92a -15.4044 107a -6.4680 3.56
93a -15.0288 105a -6.8414 5.4
93a -15.0288 106a -6.5688 1.07

101 singlet∆E (eV): 7.34Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.1460 102a -8.1631 10.08
90a -15.9113 103a -7.8423 4.68
90a -15.9113 104a -7.6080 1.15
91a -15.6973 103a -7.8423 2.03
91a -15.6973 104a -7.6080 1.5
91a -15.6973 105a -6.8414 1.25
92a -15.4044 104a -7.6080 1.68
92a -15.4044 105a -6.8414 1.91
94a -14.7216 106a -6.5688 8.78
94a -14.7216 107a -6.4680 8.32

102 singlet∆E (eV): 7.36Osc. strength : 4.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.2629 102a -8.1631 12.43
88a -16.1460 102a -8.1631 2.53
89a -16.0973 103a -7.8423 3.42
90a -15.9113 103a -7.8423 8.63
90a -15.9113 104a -7.6080 4.59
91a -15.6973 103a -7.8423 1.14
91a -15.6973 104a -7.6080 6.64
91a -15.6973 105a -6.8414 1.17
94a -14.7216 102a -8.1631 1.24
94a -14.7216 106a -6.5688 5.37

103 singlet∆E (eV): 7.37Osc. strength : 9.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.2629 102a -8.1631 12.61
88a -16.1460 102a -8.1631 67.17
92a -15.4044 102a -8.1631 1.67
94a -14.7216 106a -6.5688 1.15
94a -14.7216 107a -6.4680 1.81
97a -13.1471 112a -5.1719 1.45
98a -12.9150 113a -4.8332 1.03

104 singlet∆E (eV): 7.38Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.2629 102a -8.1631 2.22
89a -16.0973 103a -7.8423 1.36
90a -15.9113 103a -7.8423 1.9
90a -15.9113 104a -7.6080 1.04
91a -15.6973 104a -7.6080 1.06
98a -12.9150 114a -4.7763 1.46
99a -12.8988 114a -4.7763 1.36
100a -12.7586 111a -5.2999 4.99
100a -12.7586 113a -4.8332 7.61
100a -12.7586 114a -4.7763 21.11

105 singlet∆E (eV): 7.40Osc. strength : 3.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.2629 102a -8.1631 15.3
89a -16.0973 102a -8.1631 3.29
90a -15.9113 102a -8.1631 1.15
91a -15.6973 104a -7.6080 2.73
92a -15.4044 106a -6.5688 2.08
95a -13.5899 106a -6.5688 1.08
95a -13.5899 110a -5.4774 4.46
96a -13.2923 110a -5.4774 1.41
96a -13.2923 111a -5.2999 5.22
96a -13.2923 112a -5.1719 1.2

106 singlet∆E (eV): 7.41Osc. strength : 1.21E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.2629 101a -8.4657 2.06
87a -16.2629 102a -8.1631 1.56
87a -16.2629 103a -7.8423 8.12
88a -16.1460 102a -8.1631 1.24
89a -16.0973 103a -7.8423 11.38
90a -15.9113 103a -7.8423 22.1
90a -15.9113 104a -7.6080 2.8
91a -15.6973 104a -7.6080 2.36
91a -15.6973 105a -6.8414 1.61
91a -15.6973 106a -6.5688 1.04

107 singlet∆E (eV): 7.43Osc. strength : 5.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.1460 106a -6.5688 1.11
90a -15.9113 103a -7.8423 4.45
92a -15.4044 103a -7.8423 1.05
92a -15.4044 104a -7.6080 6.81
92a -15.4044 105a -6.8414 1.59
92a -15.4044 106a -6.5688 17.07
93a -15.0288 106a -6.5688 2.06
95a -13.5899 110a -5.4774 1.19
97a -13.1471 114a -4.7763 1.54
98a -12.9150 115a -4.7048 1.62

108 singlet∆E (eV): 7.43Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.2629 103a -7.8423 1.76
89a -16.0973 103a -7.8423 1.54
90a -15.9113 103a -7.8423 1.56
91a -15.6973 104a -7.6080 9.7
91a -15.6973 105a -6.8414 2.8
91a -15.6973 106a -6.5688 1.17
92a -15.4044 104a -7.6080 3.02
92a -15.4044 106a -6.5688 8.71
94a -14.7216 106a -6.5688 1.68
98a -12.9150 113a -4.8332 1.31

109 singlet∆E (eV): 7.45Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.9113 103a -7.8423 8.69
91a -15.6973 103a -7.8423 1.43
91a -15.6973 104a -7.6080 14.51
91a -15.6973 105a -6.8414 2.96
91a -15.6973 106a -6.5688 1.17
91a -15.6973 107a -6.4680 1.08
92a -15.4044 104a -7.6080 1.12
92a -15.4044 106a -6.5688 2.51
95a -13.5899 111a -5.2999 1.5
98a -12.9150 111a -5.2999 2.3

110 singlet∆E (eV): 7.45Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.2629 102a -8.1631 1.54
87a -16.2629 103a -7.8423 2.03
89a -16.0973 103a -7.8423 6.13
90a -15.9113 103a -7.8423 4.49
90a -15.9113 104a -7.6080 1.72
91a -15.6973 103a -7.8423 2.66
91a -15.6973 104a -7.6080 17.07
91a -15.6973 105a -6.8414 4.1
91a -15.6973 106a -6.5688 1.7
91a -15.6973 107a -6.4680 1.26

111 singlet∆E (eV): 7.46Osc. strength : 2.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.2629 102a -8.1631 1.21
90a -15.9113 103a -7.8423 3.9
95a -13.5899 109a -5.7190 1.34
95a -13.5899 111a -5.2999 8.93
96a -13.2923 111a -5.2999 3.7
97a -13.1471 111a -5.2999 2.76
97a -13.1471 112a -5.1719 2.55
97a -13.1471 114a -4.7763 1.23
97a -13.1471 115a -4.7048 1.48
97a -13.1471 116a -4.6714 1.51

112 singlet∆E (eV): 7.46Osc. strength : 2.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.0973 103a -7.8423 1.67
90a -15.9113 103a -7.8423 10.72
90a -15.9113 104a -7.6080 2.47
92a -15.4044 104a -7.6080 1.33
92a -15.4044 106a -6.5688 3.32
95a -13.5899 106a -6.5688 1.04
96a -13.2923 111a -5.2999 1.65
97a -13.1471 112a -5.1719 2.26
97a -13.1471 113a -4.8332 4.3
97a -13.1471 114a -4.7763 2.88

113 singlet∆E (eV): 7.51Osc. strength : 7.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.2629 101a -8.4657 2.11
87a -16.2629 103a -7.8423 1.94
90a -15.9113 104a -7.6080 2.16
93a -15.0288 106a -6.5688 1.54
93a -15.0288 107a -6.4680 1.76
97a -13.1471 114a -4.7763 3.95
97a -13.1471 116a -4.6714 1.04
97a -13.1471 117a -4.5526 1.44
98a -12.9150 114a -4.7763 2.5
98a -12.9150 115a -4.7048 8.26

114 singlet∆E (eV): 7.51Osc. strength : 2.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -12.9150 110a -5.4774 1.07
98a -12.9150 113a -4.8332 6.26
98a -12.9150 114a -4.7763 28.89
98a -12.9150 115a -4.7048 5.43
98a -12.9150 117a -4.5526 1.51
99a -12.8988 113a -4.8332 4.19
99a -12.8988 114a -4.7763 20
99a -12.8988 115a -4.7048 1.04
100a -12.7586 115a -4.7048 20.67

115 singlet∆E (eV): 7.52Osc. strength : 6.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.2629 101a -8.4657 1.06
90a -15.9113 104a -7.6080 1.7
93a -15.0288 106a -6.5688 1.05
93a -15.0288 107a -6.4680 1.03
97a -13.1471 114a -4.7763 5.24
98a -12.9150 113a -4.8332 3.3
98a -12.9150 114a -4.7763 5.93
98a -12.9150 115a -4.7048 1.73
98a -12.9150 116a -4.6714 2.57
98a -12.9150 117a -4.5526 4.5

116 singlet∆E (eV): 7.53Osc. strength : 3.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.9113 104a -7.6080 1.18
95a -13.5899 109a -5.7190 1.48
95a -13.5899 111a -5.2999 50.03
95a -13.5899 112a -5.1719 9.34
95a -13.5899 114a -4.7763 2.4
97a -13.1471 114a -4.7763 7.45
98a -12.9150 114a -4.7763 1.24
98a -12.9150 116a -4.6714 3.76
99a -12.8988 115a -4.7048 1.26
99a -12.8988 116a -4.6714 4.1

117 singlet∆E (eV): 7.54Osc. strength : 3.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -13.2923 111a -5.2999 3.38
96a -13.2923 113a -4.8332 1.14
97a -13.1471 111a -5.2999 2.13
97a -13.1471 112a -5.1719 2.97
97a -13.1471 113a -4.8332 60.02
97a -13.1471 114a -4.7763 3.23
97a -13.1471 116a -4.6714 4.08
97a -13.1471 117a -4.5526 2.06
98a -12.9150 113a -4.8332 1.29
98a -12.9150 117a -4.5526 1.11

118 singlet∆E (eV): 7.57Osc. strength : 7.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.2629 103a -7.8423 2.92
89a -16.0973 103a -7.8423 8.67
89a -16.0973 104a -7.6080 2.84
90a -15.9113 103a -7.8423 5.28
90a -15.9113 104a -7.6080 25.1
91a -15.6973 104a -7.6080 1.59
91a -15.6973 105a -6.8414 5.1
91a -15.6973 106a -6.5688 1.15
91a -15.6973 107a -6.4680 1.14
93a -15.0288 106a -6.5688 3.44

119 singlet∆E (eV): 7.59Osc. strength : 5.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.0973 103a -7.8423 1.67
90a -15.9113 104a -7.6080 4.23
91a -15.6973 104a -7.6080 6.85
91a -15.6973 105a -6.8414 11.54
91a -15.6973 106a -6.5688 5.83
91a -15.6973 107a -6.4680 7.11
92a -15.4044 105a -6.8414 1.32
93a -15.0288 106a -6.5688 3.52
93a -15.0288 107a -6.4680 31.27
93a -15.0288 108a -6.0124 1.01

120 singlet∆E (eV): 7.60Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.0973 103a -7.8423 3.66
91a -15.6973 105a -6.8414 14.49
91a -15.6973 106a -6.5688 8.62
91a -15.6973 107a -6.4680 10.72
92a -15.4044 106a -6.5688 3.29
93a -15.0288 106a -6.5688 35.6
93a -15.0288 107a -6.4680 5.36
94a -14.7216 106a -6.5688 2.67
94a -14.7216 107a -6.4680 1.77
98a -12.9150 116a -4.6714 1.17

121 singlet∆E (eV): 7.62Osc. strength : 4.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.0973 103a -7.8423 6.75
90a -15.9113 104a -7.6080 7.02
91a -15.6973 106a -6.5688 1.66
95a -13.5899 112a -5.1719 22.54
96a -13.2923 111a -5.2999 1.96
96a -13.2923 112a -5.1719 1.78
96a -13.2923 113a -4.8332 5.09
96a -13.2923 114a -4.7763 1.37
96a -13.2923 115a -4.7048 2.63
96a -13.2923 118a -4.4495 4.7

122 singlet∆E (eV): 7.64Osc. strength : 8.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.0973 103a -7.8423 2.48
98a -12.9150 111a -5.2999 1.11
98a -12.9150 112a -5.1719 1.14
98a -12.9150 113a -4.8332 1.33
98a -12.9150 115a -4.7048 8.76
98a -12.9150 116a -4.6714 14.43
98a -12.9150 117a -4.5526 1.13
98a -12.9150 118a -4.4495 4.09
99a -12.8988 113a -4.8332 1.07
99a -12.8988 115a -4.7048 4.06

123 singlet∆E (eV): 7.65Osc. strength : 3.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.2629 103a -7.8423 1.4
90a -15.9113 104a -7.6080 1.84
91a -15.6973 104a -7.6080 3.8
91a -15.6973 105a -6.8414 3.87
92a -15.4044 106a -6.5688 1.16
93a -15.0288 106a -6.5688 12.34
93a -15.0288 107a -6.4680 2.84
95a -13.5899 111a -5.2999 8.53
95a -13.5899 112a -5.1719 14.48
95a -13.5899 113a -4.8332 2.45

124 singlet∆E (eV): 7.66Osc. strength : 2.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -15.6973 104a -7.6080 3.02
91a -15.6973 105a -6.8414 4.28
91a -15.6973 107a -6.4680 1.17
93a -15.0288 106a -6.5688 9.03
93a -15.0288 107a -6.4680 18.06
95a -13.5899 111a -5.2999 1.38
95a -13.5899 112a -5.1719 1.26
96a -13.2923 113a -4.8332 4.41
96a -13.2923 114a -4.7763 1.5
97a -13.1471 114a -4.7763 23.48

125 singlet∆E (eV): 7.67Osc. strength : 4.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.2629 103a -7.8423 26.97
88a -16.1460 103a -7.8423 1.81
89a -16.0973 103a -7.8423 8.7
91a -15.6973 104a -7.6080 1.16
93a -15.0288 106a -6.5688 3.27
95a -13.5899 111a -5.2999 3.61
95a -13.5899 112a -5.1719 16.65
95a -13.5899 113a -4.8332 1.1
96a -13.2923 115a -4.7048 1.41
97a -13.1471 115a -4.7048 4.53

126 singlet∆E (eV): 7.68Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.2629 103a -7.8423 9.28
89a -16.0973 103a -7.8423 12.24
90a -15.9113 104a -7.6080 1.03
91a -15.6973 105a -6.8414 2.95
91a -15.6973 107a -6.4680 1.61
93a -15.0288 106a -6.5688 3.43
93a -15.0288 107a -6.4680 17.82
95a -13.5899 112a -5.1719 6.32
96a -13.2923 112a -5.1719 1.34
96a -13.2923 113a -4.8332 1.22

127 singlet∆E (eV): 7.69Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.2629 103a -7.8423 4.28
89a -16.0973 103a -7.8423 2
96a -13.2923 114a -4.7763 1.36
98a -12.9150 113a -4.8332 9.93
98a -12.9150 114a -4.7763 6.59
98a -12.9150 116a -4.6714 7.37
98a -12.9150 118a -4.4495 12.66
99a -12.8988 113a -4.8332 9.35
99a -12.8988 114a -4.7763 6.15
99a -12.8988 116a -4.6714 9.43

128 singlet∆E (eV): 7.73Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.9113 104a -7.6080 1.9
90a -15.9113 106a -6.5688 1.24
91a -15.6973 103a -7.8423 1.27
91a -15.6973 104a -7.6080 10.76
91a -15.6973 105a -6.8414 3.84
91a -15.6973 106a -6.5688 38.65
92a -15.4044 106a -6.5688 1.02
93a -15.0288 106a -6.5688 7.42
93a -15.0288 107a -6.4680 1.43
96a -13.2923 116a -4.6714 1.25

129 singlet∆E (eV): 7.74Osc. strength : 5.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.0973 104a -7.6080 2.05
91a -15.6973 104a -7.6080 4.32
91a -15.6973 105a -6.8414 1.39
91a -15.6973 106a -6.5688 12.74
93a -15.0288 106a -6.5688 2
96a -13.2923 115a -4.7048 1.01
96a -13.2923 116a -4.6714 1.11
97a -13.1471 113a -4.8332 1.51
97a -13.1471 114a -4.7763 1.6
97a -13.1471 115a -4.7048 48.52

130 singlet∆E (eV): 7.76Osc. strength : 2.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.2629 103a -7.8423 2.89
88a -16.1460 103a -7.8423 59.45
88a -16.1460 106a -6.5688 1.31
89a -16.0973 103a -7.8423 4.31
91a -15.6973 106a -6.5688 1.01
96a -13.2923 113a -4.8332 1.35
96a -13.2923 115a -4.7048 2.27
96a -13.2923 116a -4.6714 1.33
97a -13.1471 116a -4.6714 11.5
98a -12.9150 117a -4.5526 1.09

131 singlet∆E (eV): 7.77Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.2629 103a -7.8423 1.15
88a -16.1460 103a -7.8423 28.58
96a -13.2923 115a -4.7048 2.96
96a -13.2923 116a -4.6714 2.02
97a -13.1471 115a -4.7048 8.35
97a -13.1471 116a -4.6714 28.17
97a -13.1471 117a -4.5526 1.56
98a -12.9150 117a -4.5526 3.73
98a -12.9150 118a -4.4495 1.02
99a -12.8988 117a -4.5526 5.27

132 singlet∆E (eV): 7.78Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -17.3920 101a -8.4657 1.24
88a -16.1460 103a -7.8423 1.55
93a -15.0288 108a -6.0124 1.09
95a -13.5899 112a -5.1719 1.06
96a -13.2923 110a -5.4774 1.08
96a -13.2923 111a -5.2999 1.98
96a -13.2923 113a -4.8332 48.53
96a -13.2923 114a -4.7763 12.63
96a -13.2923 115a -4.7048 2.93
96a -13.2923 116a -4.6714 2.55

133 singlet∆E (eV): 7.79Osc. strength : 2.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -17.3920 101a -8.4657 2.71
89a -16.0973 104a -7.6080 1
95a -13.5899 111a -5.2999 1.47
96a -13.2923 111a -5.2999 1.17
96a -13.2923 113a -4.8332 4.53
96a -13.2923 114a -4.7763 43.04
96a -13.2923 115a -4.7048 13.25
96a -13.2923 116a -4.6714 2.92
97a -13.1471 115a -4.7048 1.83
97a -13.1471 116a -4.6714 2.35

134 singlet∆E (eV): 7.81Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -17.3920 101a -8.4657 1.23
86a -17.1764 102a -8.1631 1.05
87a -16.2629 103a -7.8423 2.26
89a -16.0973 104a -7.6080 32.3
90a -15.9113 104a -7.6080 6.99
96a -13.2923 113a -4.8332 1.19
96a -13.2923 114a -4.7763 2.04
96a -13.2923 115a -4.7048 12.22
96a -13.2923 116a -4.6714 13.68
97a -13.1471 115a -4.7048 2.04

135 singlet∆E (eV): 7.83Osc. strength : 2.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -17.3920 101a -8.4657 47.42
84a -17.3920 102a -8.1631 2.69
85a -17.2131 101a -8.4657 14.1
86a -17.1764 101a -8.4657 1.01
86a -17.1764 102a -8.1631 3.05
89a -16.0973 104a -7.6080 9.86
90a -15.9113 104a -7.6080 2.3
96a -13.2923 114a -4.7763 1.5
96a -13.2923 115a -4.7048 4.38
100a -12.7586 118a -4.4495 2.3

136 singlet∆E (eV): 7.83Osc. strength : 6.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -17.3920 101a -8.4657 1.65
86a -17.1764 102a -8.1631 1.05
100a -12.7586 113a -4.8332 2.18
100a -12.7586 117a -4.5526 4.49
100a -12.7586 118a -4.4495 79.62
100a -12.7586 122a -3.9126 1.56
100a -12.7586 127a -3.3669 1.62

137 singlet∆E (eV): 7.84Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -17.3920 101a -8.4657 12.49
85a -17.2131 101a -8.4657 1.98
85a -17.2131 102a -8.1631 1.21
86a -17.1764 101a -8.4657 2.83
86a -17.1764 102a -8.1631 3.78
89a -16.0973 104a -7.6080 13.36
90a -15.9113 104a -7.6080 1.22
96a -13.2923 113a -4.8332 8.53
96a -13.2923 114a -4.7763 1.22
96a -13.2923 115a -4.7048 7.13

138 singlet∆E (eV): 7.85Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -17.1764 101a -8.4657 1.64
86a -17.1764 102a -8.1631 2.58
89a -16.0973 104a -7.6080 2.49
100a -12.7586 115a -4.7048 2.21
100a -12.7586 116a -4.6714 5.56
100a -12.7586 119a -4.1928 65.91
100a -12.7586 122a -3.9126 4.1
100a -12.7586 123a -3.8725 5.65
100a -12.7586 127a -3.3669 1.55

139 singlet∆E (eV): 7.86Osc. strength : 9.25E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -12.9150 114a -4.7763 1.12
98a -12.9150 115a -4.7048 1.25
98a -12.9150 116a -4.6714 5.25
98a -12.9150 117a -4.5526 33.68
98a -12.9150 118a -4.4495 2.44
99a -12.8988 114a -4.7763 1.4
99a -12.8988 115a -4.7048 1.17
99a -12.8988 116a -4.6714 5.55
99a -12.8988 117a -4.5526 36.64
99a -12.8988 118a -4.4495 4.39

140 singlet∆E (eV): 7.88Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -17.3920 101a -8.4657 2.33
85a -17.2131 102a -8.1631 5.87
86a -17.1764 101a -8.4657 19.51
86a -17.1764 102a -8.1631 31.8
89a -16.0973 104a -7.6080 11.42
94a -14.7216 109a -5.7190 2.47
96a -13.2923 116a -4.6714 7.36
97a -13.1471 116a -4.6714 1.24
100a -12.7586 118a -4.4495 1.25
100a -12.7586 119a -4.1928 2.45

141 singlet∆E (eV): 7.89Osc. strength : 2.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -17.1764 101a -8.4657 1.67
86a -17.1764 102a -8.1631 5.18
87a -16.2629 104a -7.6080 2.32
95a -13.5899 113a -4.8332 1.41
96a -13.2923 113a -4.8332 2.42
96a -13.2923 115a -4.7048 5.7
96a -13.2923 116a -4.6714 28.12
96a -13.2923 117a -4.5526 2.38
97a -13.1471 117a -4.5526 23.75
98a -12.9150 117a -4.5526 6.24

142 singlet∆E (eV): 7.89Osc. strength : 3.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -17.3920 101a -8.4657 3.25
85a -17.2131 101a -8.4657 1.87
86a -17.1764 102a -8.1631 3.22
87a -16.2629 101a -8.4657 1.47
89a -16.0973 104a -7.6080 4.07
90a -15.9113 104a -7.6080 1.17
95a -13.5899 113a -4.8332 2.55
95a -13.5899 114a -4.7763 4.24
95a -13.5899 116a -4.6714 1.1
96a -13.2923 114a -4.7763 9.11

143 singlet∆E (eV): 7.93Osc. strength : 4.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.9113 105a -6.8414 3.43
90a -15.9113 107a -6.4680 1.1
93a -15.0288 108a -6.0124 6.65
94a -14.7216 107a -6.4680 1.53
94a -14.7216 108a -6.0124 27.93
94a -14.7216 109a -5.7190 37.46
94a -14.7216 111a -5.2999 3.19
95a -13.5899 114a -4.7763 1.41
97a -13.1471 117a -4.5526 2.04

144 singlet∆E (eV): 7.94Osc. strength : 9.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.2629 104a -7.6080 1.48
87a -16.2629 105a -6.8414 1.23
93a -15.0288 108a -6.0124 58.4
94a -14.7216 109a -5.7190 16.75
95a -13.5899 114a -4.7763 1.45
96a -13.2923 118a -4.4495 2.12
98a -12.9150 118a -4.4495 1.55
99a -12.8988 118a -4.4495 1.39

145 singlet∆E (eV): 7.95Osc. strength : 3.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.2629 104a -7.6080 3.49
88a -16.1460 103a -7.8423 1.06
88a -16.1460 104a -7.6080 71.82
88a -16.1460 105a -6.8414 5.61
88a -16.1460 106a -6.5688 3.53
88a -16.1460 107a -6.4680 1.79
92a -15.4044 104a -7.6080 1.01

146 singlet∆E (eV): 7.98Osc. strength : 2.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.2629 103a -7.8423 1.36
87a -16.2629 104a -7.6080 14.58
88a -16.1460 104a -7.6080 3.52
89a -16.0973 104a -7.6080 1.62
95a -13.5899 111a -5.2999 1.24
95a -13.5899 113a -4.8332 17.44
95a -13.5899 114a -4.7763 9.62
95a -13.5899 115a -4.7048 1.73
95a -13.5899 116a -4.6714 4.95
96a -13.2923 116a -4.6714 3.39

147 singlet∆E (eV): 7.99Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.2629 104a -7.6080 9.38
93a -15.0288 108a -6.0124 5.04
94a -14.7216 108a -6.0124 3.83
94a -14.7216 109a -5.7190 1.78
95a -13.5899 112a -5.1719 1.52
95a -13.5899 113a -4.8332 11.59
95a -13.5899 114a -4.7763 9.5
95a -13.5899 117a -4.5526 1.32
96a -13.2923 118a -4.4495 20.1
97a -13.1471 117a -4.5526 2.02

148 singlet∆E (eV): 7.99Osc. strength : 3.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.2629 103a -7.8423 2.02
87a -16.2629 104a -7.6080 41.94
88a -16.1460 104a -7.6080 2.01
90a -15.9113 104a -7.6080 1.16
94a -14.7216 108a -6.0124 1.01
95a -13.5899 111a -5.2999 1.59
95a -13.5899 114a -4.7763 31.38
95a -13.5899 115a -4.7048 1.69
95a -13.5899 116a -4.6714 4.63
95a -13.5899 117a -4.5526 1.33

149 singlet∆E (eV): 8.00Osc. strength : 4.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0288 108a -6.0124 6.04
94a -14.7216 108a -6.0124 14.46
94a -14.7216 109a -5.7190 4.8
94a -14.7216 110a -5.4774 1.45
94a -14.7216 111a -5.2999 1.1
95a -13.5899 112a -5.1719 1.61
95a -13.5899 113a -4.8332 25.51
95a -13.5899 114a -4.7763 1.71
95a -13.5899 116a -4.6714 2.72
96a -13.2923 118a -4.4495 3.88

150 singlet∆E (eV): 8.01Osc. strength : 2.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.2629 104a -7.6080 2.25
93a -15.0288 108a -6.0124 5.21
94a -14.7216 108a -6.0124 29.9
94a -14.7216 109a -5.7190 20.09
95a -13.5899 112a -5.1719 1.32
95a -13.5899 113a -4.8332 9.88
95a -13.5899 114a -4.7763 9.51
96a -13.2923 118a -4.4495 2.7
98a -12.9150 118a -4.4495 1.04

151 singlet∆E (eV): 8.04Osc. strength : 5.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.2629 104a -7.6080 4.96
93a -15.0288 108a -6.0124 1.25
94a -14.7216 108a -6.0124 1.69
94a -14.7216 109a -5.7190 2.56
95a -13.5899 113a -4.8332 1.76
95a -13.5899 114a -4.7763 7.88
96a -13.2923 114a -4.7763 2.84
96a -13.2923 116a -4.6714 4.02
96a -13.2923 117a -4.5526 1.17
96a -13.2923 118a -4.4495 22.21

152 singlet∆E (eV): 8.07Osc. strength : 4.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.5680 101a -8.4657 9.37
84a -17.3920 101a -8.4657 7.94
85a -17.2131 101a -8.4657 23.93
85a -17.2131 102a -8.1631 1.21
86a -17.1764 101a -8.4657 30.66
86a -17.1764 102a -8.1631 7.75
95a -13.5899 116a -4.6714 6.72
96a -13.2923 117a -4.5526 1.64

153 singlet∆E (eV): 8.07Osc. strength : 2.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -17.1764 101a -8.4657 1.4
100a -12.7586 118a -4.4495 1.56
100a -12.7586 119a -4.1928 9.14
100a -12.7586 120a -3.9837 10.92
100a -12.7586 121a -3.9162 2.33
100a -12.7586 122a -3.9126 44
100a -12.7586 123a -3.8725 2.59
100a -12.7586 124a -3.6372 1.89
100a -12.7586 127a -3.3669 7.95
100a -12.7586 129a -3.2230 1.14

154 singlet∆E (eV): 8.10Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.5680 101a -8.4657 1.81
84a -17.3920 101a -8.4657 1.41
85a -17.2131 101a -8.4657 2.84
87a -16.2629 104a -7.6080 2.06
95a -13.5899 110a -5.4774 1.21
95a -13.5899 115a -4.7048 2.5
95a -13.5899 116a -4.6714 24.63
96a -13.2923 117a -4.5526 1.55
97a -13.1471 118a -4.4495 27.86
98a -12.9150 122a -3.9126 1.43

155 singlet∆E (eV): 8.10Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -17.1764 101a -8.4657 2.23
95a -13.5899 113a -4.8332 7.41
95a -13.5899 115a -4.7048 8.5
95a -13.5899 116a -4.6714 22.33
96a -13.2923 115a -4.7048 1.04
96a -13.2923 117a -4.5526 6.54
96a -13.2923 118a -4.4495 4.99
97a -13.1471 118a -4.4495 22.82
98a -12.9150 119a -4.1928 1.35
99a -12.8988 119a -4.1928 1.87

156 singlet∆E (eV): 8.11Osc. strength : 2.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.9113 105a -6.8414 2.83
92a -15.4044 105a -6.8414 9.05
92a -15.4044 106a -6.5688 1.95
92a -15.4044 107a -6.4680 21.76
95a -13.5899 115a -4.7048 4.68
97a -13.1471 118a -4.4495 4.02
98a -12.9150 119a -4.1928 17.62
98a -12.9150 121a -3.9162 2.41
99a -12.8988 119a -4.1928 16.42
99a -12.8988 121a -3.9162 1.38

157 singlet∆E (eV): 8.11Osc. strength : 2.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -15.4044 105a -6.8414 12.12
92a -15.4044 106a -6.5688 2.64
92a -15.4044 107a -6.4680 27.83
95a -13.5899 115a -4.7048 3.57
95a -13.5899 116a -4.6714 1.41
98a -12.9150 119a -4.1928 20.01
99a -12.8988 119a -4.1928 12.89
99a -12.8988 121a -3.9162 1.59
99a -12.8988 123a -3.8725 1.83

158 singlet∆E (eV): 8.13Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -17.2131 101a -8.4657 1.33
86a -17.1764 104a -7.6080 2.15
87a -16.2629 104a -7.6080 1.27
90a -15.9113 105a -6.8414 1.91
94a -14.7216 110a -5.4774 6.53
95a -13.5899 116a -4.6714 4.09
96a -13.2923 117a -4.5526 29.67
97a -13.1471 119a -4.1928 15.86
97a -13.1471 122a -3.9126 1.05
98a -12.9150 119a -4.1928 5.27

159 singlet∆E (eV): 8.13Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -17.1764 104a -7.6080 1.3
90a -15.9113 105a -6.8414 1.48
92a -15.4044 105a -6.8414 2.06
92a -15.4044 107a -6.4680 4.02
94a -14.7216 110a -5.4774 5.96
95a -13.5899 115a -4.7048 7.1
95a -13.5899 116a -4.6714 6.72
96a -13.2923 114a -4.7763 1.43
96a -13.2923 116a -4.6714 1
96a -13.2923 117a -4.5526 19.74

160 singlet∆E (eV): 8.15Osc. strength : 2.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.0973 106a -6.5688 1.24
90a -15.9113 105a -6.8414 1.01
92a -15.4044 105a -6.8414 2.06
92a -15.4044 107a -6.4680 3.97
95a -13.5899 113a -4.8332 1.1
95a -13.5899 114a -4.7763 2.01
95a -13.5899 115a -4.7048 46.01
95a -13.5899 118a -4.4495 1.93
96a -13.2923 117a -4.5526 12.95
97a -13.1471 118a -4.4495 1.32

161 singlet∆E (eV): 8.16Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -17.3920 101a -8.4657 1.09
85a -17.2131 101a -8.4657 5.74
85a -17.2131 103a -7.8423 2.14
85a -17.2131 104a -7.6080 2.65
86a -17.1764 101a -8.4657 1.22
86a -17.1764 103a -7.8423 5.78
86a -17.1764 104a -7.6080 15.24
90a -15.9113 105a -6.8414 13.68
92a -15.4044 107a -6.4680 1.78
94a -14.7216 108a -6.0124 2.14

162 singlet∆E (eV): 8.17Osc. strength : 3.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.5680 101a -8.4657 2.96
84a -17.3920 101a -8.4657 1.36
85a -17.2131 101a -8.4657 7.03
85a -17.2131 104a -7.6080 1.45
86a -17.1764 101a -8.4657 1.47
86a -17.1764 102a -8.1631 1.36
86a -17.1764 103a -7.8423 2.68
86a -17.1764 104a -7.6080 6.65
88a -16.1460 104a -7.6080 1.68
88a -16.1460 105a -6.8414 10.12

163 singlet∆E (eV): 8.18Osc. strength : 6.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -17.3920 103a -7.8423 3.17
90a -15.9113 105a -6.8414 11.57
94a -14.7216 110a -5.4774 2.01
95a -13.5899 115a -4.7048 4.68
96a -13.2923 118a -4.4495 4.92
96a -13.2923 120a -3.9837 1.41
97a -13.1471 119a -4.1928 5.72
97a -13.1471 120a -3.9837 2.15
98a -12.9150 120a -3.9837 10.58
98a -12.9150 122a -3.9126 1.23

164 singlet∆E (eV): 8.18Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -17.8461 101a -8.4657 1.13
83a -17.5680 101a -8.4657 5.32
84a -17.3920 101a -8.4657 3.68
85a -17.2131 101a -8.4657 15.75
86a -17.1764 101a -8.4657 2.71
86a -17.1764 102a -8.1631 4.66
86a -17.1764 104a -7.6080 1.22
88a -16.1460 105a -6.8414 2.17
94a -14.7216 110a -5.4774 1.15
96a -13.2923 118a -4.4495 1.56

165 singlet∆E (eV): 8.19Osc. strength : 4.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.5680 101a -8.4657 8.38
84a -17.3920 101a -8.4657 2.01
84a -17.3920 103a -7.8423 11.31
84a -17.3920 104a -7.6080 1.86
85a -17.2131 101a -8.4657 9.05
85a -17.2131 103a -7.8423 1.9
86a -17.1764 102a -8.1631 1.61
86a -17.1764 104a -7.6080 1.07
88a -16.1460 104a -7.6080 1.26
88a -16.1460 105a -6.8414 10.85

166 singlet∆E (eV): 8.20Osc. strength : 2.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -17.3920 102a -8.1631 1.62
84a -17.3920 103a -7.8423 39.98
84a -17.3920 104a -7.6080 5.25
85a -17.2131 103a -7.8423 5.6
88a -16.1460 104a -7.6080 1.54
88a -16.1460 105a -6.8414 11.93
88a -16.1460 107a -6.4680 3.78
98a -12.9150 119a -4.1928 2.19
99a -12.8988 119a -4.1928 2.21
99a -12.8988 120a -3.9837 2.05

167 singlet∆E (eV): 8.21Osc. strength : 9.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.5680 101a -8.4657 4.19
84a -17.3920 103a -7.8423 4.8
85a -17.2131 101a -8.4657 3.61
85a -17.2131 104a -7.6080 1.9
86a -17.1764 102a -8.1631 1.05
86a -17.1764 103a -7.8423 2.53
86a -17.1764 104a -7.6080 6.19
88a -16.1460 104a -7.6080 3.06
88a -16.1460 105a -6.8414 14.61
88a -16.1460 107a -6.4680 4.68

168 singlet∆E (eV): 8.22Osc. strength : 1.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.5680 101a -8.4657 3.04
86a -17.1764 103a -7.8423 1.31
86a -17.1764 104a -7.6080 3.11
88a -16.1460 104a -7.6080 1.19
88a -16.1460 105a -6.8414 6.37
88a -16.1460 107a -6.4680 1.87
90a -15.9113 105a -6.8414 6.42
94a -14.7216 110a -5.4774 13.21
97a -13.1471 119a -4.1928 1.05
100a -12.7586 118a -4.4495 1.01

169 singlet∆E (eV): 8.24Osc. strength : 6.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -17.1764 104a -7.6080 1.87
94a -14.7216 110a -5.4774 20.62
96a -13.2923 117a -4.5526 3.53
96a -13.2923 118a -4.4495 1.03
97a -13.1471 119a -4.1928 10.82
97a -13.1471 120a -3.9837 1.86
98a -12.9150 121a -3.9162 10.65
98a -12.9150 122a -3.9126 1.24
99a -12.8988 121a -3.9162 12.92
99a -12.8988 122a -3.9126 1.77

170 singlet∆E (eV): 8.24Osc. strength : 8.48E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.5680 101a -8.4657 1.13
86a -17.1764 104a -7.6080 1.05
94a -14.7216 110a -5.4774 4.18
97a -13.1471 119a -4.1928 2.55
97a -13.1471 120a -3.9837 1.43
99a -12.8988 120a -3.9837 2.63
100a -12.7586 113a -4.8332 1.46
100a -12.7586 120a -3.9837 36.16
100a -12.7586 121a -3.9162 15.63
100a -12.7586 123a -3.8725 9.39

171 singlet∆E (eV): 8.25Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.5680 101a -8.4657 7.41
86a -17.1764 101a -8.4657 1.17
86a -17.1764 104a -7.6080 2.28
88a -16.1460 105a -6.8414 1.13
88a -16.1460 106a -6.5688 1.01
90a -15.9113 105a -6.8414 5
91a -15.6973 105a -6.8414 1.17
91a -15.6973 107a -6.4680 1.09
94a -14.7216 110a -5.4774 17.72
96a -13.2923 117a -4.5526 1.58

172 singlet∆E (eV): 8.27Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -13.2923 118a -4.4495 1.57
96a -13.2923 119a -4.1928 2.66
97a -13.1471 119a -4.1928 6.91
97a -13.1471 120a -3.9837 1.35
98a -12.9150 120a -3.9837 3.78
98a -12.9150 121a -3.9162 1.31
98a -12.9150 122a -3.9126 21.97
98a -12.9150 123a -3.8725 7.77
99a -12.8988 120a -3.9837 12.06
99a -12.8988 121a -3.9162 15.79

173 singlet∆E (eV): 8.28Osc. strength : 8.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.5680 101a -8.4657 24.99
85a -17.2131 101a -8.4657 1.18
86a -17.1764 101a -8.4657 10.85
86a -17.1764 102a -8.1631 5.3
86a -17.1764 104a -7.6080 1.94
96a -13.2923 118a -4.4495 2.21
97a -13.1471 119a -4.1928 3.99
97a -13.1471 120a -3.9837 1.32
98a -12.9150 120a -3.9837 11.22
98a -12.9150 121a -3.9162 7.05

174 singlet∆E (eV): 8.29Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.5680 101a -8.4657 16.55
86a -17.1764 101a -8.4657 7.7
86a -17.1764 102a -8.1631 3.89
98a -12.9150 120a -3.9837 16.48
98a -12.9150 121a -3.9162 11.73
99a -12.8988 120a -3.9837 10.07
99a -12.8988 122a -3.9126 7.31
99a -12.8988 123a -3.8725 9.17

175 singlet∆E (eV): 8.32Osc. strength : 7.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.1460 106a -6.5688 1.19
100a -12.7586 119a -4.1928 3.28
100a -12.7586 120a -3.9837 14.23
100a -12.7586 121a -3.9162 10.81
100a -12.7586 122a -3.9126 1.09
100a -12.7586 123a -3.8725 37.68
100a -12.7586 124a -3.6372 1.3
100a -12.7586 125a -3.5260 1.79
100a -12.7586 127a -3.3669 3.8
100a -12.7586 129a -3.2230 2.12

176 singlet∆E (eV): 8.33Osc. strength : 3.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.1460 103a -7.8423 1.36
88a -16.1460 104a -7.6080 4.67
88a -16.1460 106a -6.5688 68.33
88a -16.1460 107a -6.4680 3.49
89a -16.0973 106a -6.5688 2.66
90a -15.9113 106a -6.5688 2.07
92a -15.4044 106a -6.5688 3.37

177 singlet∆E (eV): 8.34Osc. strength : 7.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -18.4346 102a -8.1631 2.52
82a -17.8461 101a -8.4657 2.84
82a -17.8461 102a -8.1631 3.29
83a -17.5680 101a -8.4657 2.93
83a -17.5680 102a -8.1631 3.41
84a -17.3920 102a -8.1631 1.2
85a -17.2131 102a -8.1631 12.15
86a -17.1764 101a -8.4657 1.05
94a -14.7216 110a -5.4774 4.09
97a -13.1471 117a -4.5526 1.23

178 singlet∆E (eV): 8.35Osc. strength : 3.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -18.4346 101a -8.4657 1.3
79a -18.4346 102a -8.1631 8.17
81a -17.9761 102a -8.1631 2.39
82a -17.8461 101a -8.4657 6.11
82a -17.8461 102a -8.1631 7.48
83a -17.5680 102a -8.1631 5.51
84a -17.3920 102a -8.1631 2.78
85a -17.2131 102a -8.1631 23.75
86a -17.1764 102a -8.1631 1.86
88a -16.1460 106a -6.5688 1.69

179 singlet∆E (eV): 8.36Osc. strength : 2.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -17.2131 102a -8.1631 1.03
88a -16.1460 105a -6.8414 1.55
89a -16.0973 105a -6.8414 28.65
90a -15.9113 105a -6.8414 3.39
90a -15.9113 107a -6.4680 3.12
91a -15.6973 105a -6.8414 4.05
91a -15.6973 106a -6.5688 1.01
91a -15.6973 107a -6.4680 14.61
95a -13.5899 117a -4.5526 16.21
95a -13.5899 118a -4.4495 1.49

180 singlet∆E (eV): 8.37Osc. strength : 4.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.0973 105a -6.8414 7.62
90a -15.9113 105a -6.8414 2.85
90a -15.9113 106a -6.5688 2.27
91a -15.6973 105a -6.8414 2.41
91a -15.6973 106a -6.5688 1.13
91a -15.6973 107a -6.4680 8.14
95a -13.5899 114a -4.7763 3.18
95a -13.5899 117a -4.5526 52.58
95a -13.5899 119a -4.1928 1.85
96a -13.2923 119a -4.1928 3.54

181 singlet∆E (eV): 8.38Osc. strength : 2.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -13.5899 117a -4.5526 4
97a -13.1471 122a -3.9126 1.08
98a -12.9150 119a -4.1928 2.7
98a -12.9150 120a -3.9837 9.51
98a -12.9150 122a -3.9126 5.33
98a -12.9150 123a -3.8725 27.5
98a -12.9150 126a -3.3928 1.26
99a -12.8988 119a -4.1928 3.23
99a -12.8988 120a -3.9837 9.36
99a -12.8988 122a -3.9126 4.69

182 singlet∆E (eV): 8.40Osc. strength : 4.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.9113 106a -6.5688 1.91
91a -15.6973 107a -6.4680 1.31
95a -13.5899 117a -4.5526 1.09
96a -13.2923 119a -4.1928 22.95
96a -13.2923 121a -3.9162 3.26
97a -13.1471 120a -3.9837 3.16
97a -13.1471 121a -3.9162 6.11
97a -13.1471 122a -3.9126 20.93
97a -13.1471 127a -3.3669 1.39
98a -12.9150 123a -3.8725 4.28

183 singlet∆E (eV): 8.41Osc. strength : 2.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -17.2131 102a -8.1631 1.13
89a -16.0973 105a -6.8414 6.88
90a -15.9113 105a -6.8414 3.21
90a -15.9113 106a -6.5688 1.13
91a -15.6973 105a -6.8414 5.04
91a -15.6973 106a -6.5688 2.11
91a -15.6973 107a -6.4680 16.33
93a -15.0288 109a -5.7190 1.22
96a -13.2923 119a -4.1928 34.12
96a -13.2923 123a -3.8725 1.51

184 singlet∆E (eV): 8.42Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -12.7586 120a -3.9837 2.91
100a -12.7586 121a -3.9162 9.17
100a -12.7586 122a -3.9126 35.9
100a -12.7586 123a -3.8725 16.26
100a -12.7586 124a -3.6372 1.24
100a -12.7586 127a -3.3669 10.67
100a -12.7586 131a -3.0754 1.64
100a -12.7586 132a -3.0604 8.1
100a -12.7586 133a -3.0258 3.56

185 singlet∆E (eV): 8.42Osc. strength : 2.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -17.2131 102a -8.1631 2.37
89a -16.0973 105a -6.8414 21.44
90a -15.9113 105a -6.8414 1.23
90a -15.9113 106a -6.5688 1.36
90a -15.9113 107a -6.4680 3.47
91a -15.6973 105a -6.8414 5.23
91a -15.6973 106a -6.5688 1.92
91a -15.6973 107a -6.4680 13.88
95a -13.5899 117a -4.5526 5.04
95a -13.5899 118a -4.4495 2.42

186 singlet∆E (eV): 8.44Osc. strength : 2.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.1460 106a -6.5688 1.34
89a -16.0973 105a -6.8414 1.15
89a -16.0973 106a -6.5688 1.64
90a -15.9113 106a -6.5688 8.45
95a -13.5899 112a -5.1719 2.38
95a -13.5899 115a -4.7048 3.74
95a -13.5899 118a -4.4495 61.2
95a -13.5899 120a -3.9837 1.25
95a -13.5899 121a -3.9162 2.23

187 singlet∆E (eV): 8.45Osc. strength : 8.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.2629 105a -6.8414 34.74
87a -16.2629 107a -6.4680 1.11
89a -16.0973 105a -6.8414 1.76
89a -16.0973 106a -6.5688 1.16
89a -16.0973 107a -6.4680 1.74
90a -15.9113 106a -6.5688 3.41
90a -15.9113 107a -6.4680 7.47
93a -15.0288 107a -6.4680 1.26
93a -15.0288 108a -6.0124 1.87
93a -15.0288 109a -5.7190 9.77

188 singlet∆E (eV): 8.48Osc. strength : 8.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -18.4346 102a -8.1631 3
81a -17.9761 101a -8.4657 1.45
81a -17.9761 102a -8.1631 1.16
82a -17.8461 101a -8.4657 12.63
82a -17.8461 102a -8.1631 5.05
85a -17.2131 102a -8.1631 22.78
86a -17.1764 101a -8.4657 1.19
86a -17.1764 102a -8.1631 4.06
87a -16.2629 105a -6.8414 5.98
90a -15.9113 106a -6.5688 6.71

189 singlet∆E (eV): 8.49Osc. strength : 5.61E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.5680 102a -8.1631 1.64
85a -17.2131 102a -8.1631 1.51
90a -15.9113 107a -6.4680 2.68
94a -14.7216 108a -6.0124 1.81
94a -14.7216 111a -5.2999 12.85
96a -13.2923 120a -3.9837 26.03
96a -13.2923 122a -3.9126 5.34
97a -13.1471 118a -4.4495 1.17
97a -13.1471 120a -3.9837 15.8
97a -13.1471 122a -3.9126 1.61

190 singlet∆E (eV): 8.50Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -18.4346 102a -8.1631 1.27
82a -17.8461 101a -8.4657 1.18
82a -17.8461 102a -8.1631 3.98
83a -17.5680 102a -8.1631 2.07
85a -17.2131 102a -8.1631 10.16
86a -17.1764 102a -8.1631 3.03
89a -16.0973 105a -6.8414 1.55
90a -15.9113 106a -6.5688 20.67
90a -15.9113 107a -6.4680 1.1
91a -15.6973 105a -6.8414 1.11

191 singlet∆E (eV): 8.51Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.5680 102a -8.1631 3.19
85a -17.2131 102a -8.1631 4.99
86a -17.1764 102a -8.1631 1.14
87a -16.2629 105a -6.8414 5.23
89a -16.0973 105a -6.8414 1.14
90a -15.9113 106a -6.5688 1.45
94a -14.7216 108a -6.0124 1.6
94a -14.7216 111a -5.2999 24.98
94a -14.7216 113a -4.8332 3.44
96a -13.2923 119a -4.1928 1.04

192 singlet∆E (eV): 8.52Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.9113 106a -6.5688 5.55
95a -13.5899 117a -4.5526 1.01
95a -13.5899 118a -4.4495 1.59
96a -13.2923 119a -4.1928 1.11
96a -13.2923 121a -3.9162 8.96
97a -13.1471 121a -3.9162 18.71
97a -13.1471 123a -3.8725 4.58
98a -12.9150 120a -3.9837 2.81
98a -12.9150 121a -3.9162 5.74
98a -12.9150 122a -3.9126 6.42

193 singlet∆E (eV): 8.52Osc. strength : 8.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -13.2923 121a -3.9162 3.36
97a -13.1471 121a -3.9162 13.03
97a -13.1471 123a -3.8725 1.52
98a -12.9150 121a -3.9162 1.93
98a -12.9150 122a -3.9126 10.63
98a -12.9150 123a -3.8725 8.27
98a -12.9150 132a -3.0604 1.84
98a -12.9150 133a -3.0258 5.76
99a -12.8988 119a -4.1928 1.04
99a -12.8988 121a -3.9162 2.14

194 singlet∆E (eV): 8.52Osc. strength : 4.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.9113 106a -6.5688 6.31
94a -14.7216 111a -5.2999 1.82
95a -13.5899 118a -4.4495 4
96a -13.2923 119a -4.1928 2.25
96a -13.2923 120a -3.9837 8.1
96a -13.2923 121a -3.9162 1.48
96a -13.2923 122a -3.9126 3.09
96a -13.2923 123a -3.8725 2.46
97a -13.1471 120a -3.9837 11.94
97a -13.1471 121a -3.9162 4.21

195 singlet∆E (eV): 8.52Osc. strength : 1.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.5680 102a -8.1631 1.47
87a -16.2629 105a -6.8414 2.63
93a -15.0288 109a -5.7190 1.41
94a -14.7216 111a -5.2999 8.71
95a -13.5899 118a -4.4495 1.08
96a -13.2923 120a -3.9837 11.97
96a -13.2923 121a -3.9162 3.51
96a -13.2923 122a -3.9126 2.03
96a -13.2923 123a -3.8725 1.96
97a -13.1471 120a -3.9837 2.01

196 singlet∆E (eV): 8.53Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.9113 106a -6.5688 3.37
94a -14.7216 111a -5.2999 1.06
96a -13.2923 121a -3.9162 1.18
97a -13.1471 121a -3.9162 3.46
98a -12.9150 120a -3.9837 2.78
98a -12.9150 121a -3.9162 17.41
98a -12.9150 123a -3.8725 1.96
98a -12.9150 124a -3.6372 3.42
98a -12.9150 128a -3.2434 3.35
98a -12.9150 132a -3.0604 3.3

197 singlet∆E (eV): 8.54Osc. strength : 3.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.5680 102a -8.1631 3.19
87a -16.2629 105a -6.8414 3.78
90a -15.9113 106a -6.5688 6.48
94a -14.7216 111a -5.2999 2.28
95a -13.5899 118a -4.4495 1.76
96a -13.2923 120a -3.9837 1.54
96a -13.2923 121a -3.9162 4.96
96a -13.2923 122a -3.9126 11.09
97a -13.1471 121a -3.9162 1.06
97a -13.1471 122a -3.9126 12.14

198 singlet∆E (eV): 8.57Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -18.7837 101a -8.4657 1.11
81a -17.9761 101a -8.4657 1.48
82a -17.8461 101a -8.4657 6.15
83a -17.5680 102a -8.1631 22.32
84a -17.3920 102a -8.1631 4.35
85a -17.2131 102a -8.1631 1.2
87a -16.2629 105a -6.8414 2.93
90a -15.9113 106a -6.5688 2.51
93a -15.0288 109a -5.7190 5.56
93a -15.0288 112a -5.1719 1.11

199 singlet∆E (eV): 8.60Osc. strength : 2.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -17.8461 101a -8.4657 1.19
82a -17.8461 102a -8.1631 1.53
83a -17.5680 102a -8.1631 11.39
84a -17.3920 102a -8.1631 1.79
94a -14.7216 111a -5.2999 1.02
96a -13.2923 119a -4.1928 1.11
96a -13.2923 120a -3.9837 2.13
96a -13.2923 121a -3.9162 4.42
96a -13.2923 124a -3.6372 1.03
97a -13.1471 121a -3.9162 1

200 singlet∆E (eV): 8.60Osc. strength : 6.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -17.8461 102a -8.1631 1.87
83a -17.5680 102a -8.1631 7.49
84a -17.3920 102a -8.1631 1.36
90a -15.9113 107a -6.4680 2.37
94a -14.7216 111a -5.2999 1.34
95a -13.5899 119a -4.1928 1.08
96a -13.2923 121a -3.9162 8.96
97a -13.1471 121a -3.9162 2.66
97a -13.1471 122a -3.9126 1.51
97a -13.1471 123a -3.8725 35.33

Final results

Total Energy -1894.04786809 Eh
Final Single Point Energy -1893.98102871
Nuclear Repulsion 2706.57031469 Eh

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