GENERAL INFO

Title: /Principal_dataset/3e 3e-f__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328802
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C16H16N6O2S2
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 0

Bond distances

Atom1 Atom2 Distance
S1 C22 1.648540
S2 C20 1.648407
C3 H42 1.093391
C3 H41 1.093497
C3 H40 1.090964
C3 C11 1.497616
N4 H30 1.029295
N4 H29 1.004352
N4 C23 1.334245
N5 C17 1.343022
N5 H32 1.004630
N5 H31 1.026708
O6 C26 1.234131
O7 C16 1.230331
C8 C12 1.523054
C8 H35 1.094929
C8 C15 1.509969
C8 C25 1.506873
C9 C10 1.387127
C9 H36 1.085302
C9 C11 1.387972
C10 H37 1.083652
C10 C12 1.387185
C11 C13 1.392637
C12 C14 1.391089
C13 H38 1.085541
C13 C14 1.382449
C14 H39 1.084225
C15 C17 1.378890
C15 C16 1.423050
C16 N18 1.395533
C17 N19 1.371553
N18 H34 1.009579
N18 C20 1.350067
N19 C20 1.363170
N19 H28 1.008106
N21 H27 1.008173
N21 C23 1.373359
N21 C22 1.362363
C22 N24 1.350859
C23 C25 1.380287
N24 C26 1.392476
N24 H33 1.009353
C25 C26 1.421865

Total SCF energy

Value Units
Total Energy -1893.44694620 Eh
Nuclear Repulsion 2654.55100298 Eh
Electronic Energy -4547.99794917 Eh
One Electron Energy -7871.81046709 Eh
Two Electron Energy 3323.81251792 Eh
Potential Energy -3780.04062144 Eh
Kinetic Energy 1886.59367524 Eh
Virial Ratio 2.00363262

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.28887 5.26686 -0.02201
y 18.40110 -17.96413 0.43697
z 11.88530 -11.55089 0.33441
μ [Debye] 1.39973

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 -69.583880 0.00 0 0.0000
1 singlet -69.437958 3.97 32026 312.251 1.18E-04 -2.69E-02 2.14E-02 5.61E-03 3.49E-02
2 singlet -69.437672 3.98 32089 311.640 2.85E-05 -5.38E-03 6.42E-03 -1.49E-02 1.70E-02
3 singlet -69.425018 4.32 34866 286.816 3.39E-01 -1.75 -3.09E-01 -2.12E-01 1.79
4 singlet -69.422058 4.40 35516 281.569 5.77E-03 -1.93E-01 -1.11E-01 -6.04E-02 2.31E-01
5 singlet -69.413935 4.62 37298 268.110 2.00E-02 3.19E-02 2.61E-01 3.28E-01 4.20E-01
6 singlet -69.411456 4.69 37842 264.256 2.51E-02 2.41E-01 -3.10E-01 2.53E-01 4.67E-01
7 singlet -69.409188 4.75 38340 260.825 5.26E-02 3.23E-01 6.05E-02 -5.86E-01 6.72E-01
8 singlet -69.408564 4.77 38477 259.897 1.11E-01 -8.29E-02 8.92E-01 3.83E-01 9.74E-01
9 singlet -69.406707 4.82 38885 257.173 8.56E-03 2.64E-01 5.15E-03 -5.05E-02 2.69E-01
10 singlet -69.405825 4.85 39078 255.899 1.23E-03 4.92E-02 8.17E-02 3.61E-02 1.02E-01
11 singlet -69.404851 4.87 39292 254.506 2.03E-03 6.70E-02 -6.72E-02 8.96E-02 1.30E-01
12 singlet -69.402047 4.95 39907 250.582 1.05E-01 9.06E-01 1.77E-01 1.16E-01 9.30E-01
13 singlet -69.400395 4.99 40270 248.326 3.68E-02 -5.46E-01 -5.00E-03 -5.03E-02 5.49E-01
14 singlet -69.399509 5.02 40464 247.133 7.84E-03 -1.90E-01 1.23E-01 1.10E-01 2.52E-01
15 singlet -69.399443 5.02 40479 247.044 1.70E-02 -3.03E-01 1.33E-01 1.70E-01 3.72E-01
16 singlet -69.397743 5.06 40852 244.788 1.15E-01 1.69E-01 -6.61E-01 -6.82E-01 9.65E-01
17 singlet -69.395818 5.12 41275 242.282 1.51E-03 2.87E-02 7.18E-02 -7.82E-02 1.10E-01
18 singlet -69.393866 5.17 41703 239.793 1.65E-02 3.23E-01 1.30E-01 -9.47E-02 3.61E-01
19 singlet -69.392751 5.20 41948 238.394 8.60E-02 -8.14E-01 -4.69E-04 -1.08E-01 8.21E-01
20 singlet -69.391711 5.23 42176 237.104 1.84E-03 9.48E-02 -2.57E-02 6.89E-02 1.19E-01
21 singlet -69.389840 5.28 42587 234.818 5.24E-02 -5.26E-01 -6.98E-02 -3.50E-01 6.36E-01
22 singlet -69.389466 5.29 42669 234.366 5.63E-03 1.25E-01 -1.66E-01 -1.46E-02 2.08E-01
23 singlet -69.389101 5.30 42749 233.927 8.14E-03 7.76E-02 1.89E-01 -1.44E-01 2.50E-01
24 singlet -69.388376 5.32 42908 233.060 1.94E-02 9.48E-02 -3.14E-01 2.02E-01 3.85E-01
25 singlet -69.387741 5.34 43047 232.305 2.86E-02 3.31E-01 2.88E-01 -1.61E-01 4.68E-01
26 singlet -69.386765 5.36 43262 231.154 4.06E-03 4.61E-02 1.60E-01 5.60E-02 1.75E-01
27 singlet -69.386371 5.37 43348 230.694 8.47E-03 -1.69E-01 -1.50E-01 1.14E-01 2.53E-01
28 singlet -69.386152 5.38 43396 230.439 4.40E-03 -9.36E-02 -2.21E-02 1.55E-01 1.82E-01
29 singlet -69.384868 5.42 43678 228.951 3.44E-02 1.72E-01 4.15E-01 2.39E-01 5.09E-01
30 singlet -69.383293 5.46 44023 227.154 5.71E-03 -1.98E-01 -2.94E-02 5.01E-02 2.06E-01
31 singlet -69.382652 5.48 44164 226.430 3.13E-01 1.44 4.96E-01 -5.61E-02 1.52
32 singlet -69.381507 5.51 44415 225.149 1.68E-03 3.81E-02 9.40E-02 4.70E-02 1.11E-01
33 singlet -69.380501 5.53 44636 224.036 3.06E-02 5.70E-02 3.39E-01 3.27E-01 4.75E-01
34 singlet -69.378233 5.60 45134 221.565 2.07E-03 -1.19E-01 -2.73E-02 -1.19E-02 1.23E-01
35 singlet -69.377195 5.62 45362 220.452 1.33E-03 1.30E-02 -5.12E-02 -8.28E-02 9.82E-02
36 singlet -69.375342 5.67 45769 218.493 6.81E-02 2.45E-01 -3.52E-01 -5.52E-01 6.99E-01
37 singlet -69.373949 5.71 46074 217.043 1.56E-03 4.85E-02 -1.88E-02 9.20E-02 1.05E-01
38 singlet -69.373916 5.71 46081 217.009 6.98E-03 1.43E-01 -1.03E-01 -1.36E-01 2.23E-01
39 singlet -69.373639 5.72 46142 216.723 6.97E-03 -1.23E-01 9.28E-02 1.60E-01 2.23E-01
40 singlet -69.372758 5.74 46336 215.819 3.02E-02 -1.13E-02 -4.20E-01 -1.94E-01 4.63E-01
41 singlet -69.372563 5.75 46378 215.620 2.49E-03 6.36E-02 8.08E-02 8.44E-02 1.33E-01
42 singlet -69.371968 5.77 46509 215.014 1.05E-02 -1.52E-01 -1.85E-01 -1.30E-01 2.73E-01
43 singlet -69.370643 5.80 46800 213.678 6.27E-03 3.82E-02 -2.03E-01 3.64E-02 2.10E-01
44 singlet -69.370318 5.81 46871 213.353 2.06E-03 8.94E-02 8.06E-02 2.50E-03 1.20E-01
45 singlet -69.370175 5.82 46903 213.210 5.05E-03 -1.12E-01 1.40E-01 5.70E-02 1.88E-01
46 singlet -69.369177 5.84 47122 212.219 1.42E-03 6.91E-02 7.17E-02 3.51E-03 9.97E-02
47 singlet -69.368898 5.85 47183 211.944 1.00E-02 -8.37E-02 3.34E-02 2.48E-01 2.64E-01
48 singlet -69.367959 5.88 47389 211.022 1.68E-03 9.68E-02 -2.45E-03 -4.83E-02 1.08E-01
49 singlet -69.367518 5.89 47486 210.592 4.31E-02 4.33E-01 3.29E-01 5.04E-02 5.47E-01
50 singlet -69.366272 5.92 47759 209.386 6.55E-03 -1.63E-01 5.25E-03 -1.35E-01 2.12E-01
51 singlet -69.365645 5.94 47897 208.784 5.70E-03 1.57E-01 -1.10E-01 -4.76E-02 1.98E-01
52 singlet -69.365168 5.95 48002 208.329 1.75E-02 3.46E-01 6.98E-03 -2.64E-02 3.47E-01
53 singlet -69.364423 5.97 48165 207.622 5.04E-03 5.87E-02 1.41E-01 1.04E-01 1.85E-01
54 singlet -69.363456 6.00 48377 206.711 3.84E-03 3.64E-02 1.50E-01 4.80E-02 1.61E-01
55 singlet -69.362573 6.02 48571 205.886 5.86E-02 -2.22E-01 4.49E-01 -3.82E-01 6.30E-01
56 singlet -69.362403 6.03 48608 205.728 4.61E-02 2.67E-01 -2.83E-01 4.01E-01 5.59E-01
57 singlet -69.362111 6.03 48672 205.458 3.90E-03 1.06E-01 2.20E-02 1.20E-01 1.62E-01
58 singlet -69.361408 6.05 48827 204.808 6.43E-03 1.87E-01 -4.77E-02 7.70E-02 2.08E-01
59 singlet -69.360354 6.08 49058 203.842 7.03E-03 1.59E-01 7.63E-02 1.26E-01 2.17E-01
60 singlet -69.360074 6.09 49119 203.588 5.55E-02 3.51E-01 -4.91E-01 8.74E-02 6.10E-01
61 singlet -69.359791 6.10 49181 203.331 7.14E-04 4.11E-02 -5.15E-02 2.08E-02 6.91E-02
62 singlet -69.358809 6.12 49397 202.443 1.67E-02 2.32E-01 -8.97E-02 2.22E-01 3.34E-01
63 singlet -69.358595 6.13 49444 202.251 3.97E-03 1.30E-01 -7.24E-02 6.36E-02 1.62E-01
64 singlet -69.358499 6.13 49465 202.165 2.93E-02 -2.57E-01 2.46E-01 2.61E-01 4.41E-01
65 singlet -69.358005 6.15 49574 201.723 3.78E-02 -3.26E-01 3.76E-01 5.51E-02 5.01E-01
66 singlet -69.357668 6.16 49647 201.422 4.78E-02 -2.30E-01 3.69E-01 -3.56E-01 5.63E-01
67 singlet -69.356886 6.18 49819 200.728 5.74E-03 -1.15E-01 -3.25E-02 1.53E-01 1.94E-01
68 singlet -69.356180 6.20 49974 200.105 1.27E-02 -2.25E-01 -1.13E-01 -1.42E-01 2.89E-01
69 singlet -69.355886 6.20 50039 199.848 2.99E-03 1.35E-01 -3.06E-02 1.96E-02 1.40E-01
70 singlet -69.355764 6.21 50065 199.741 4.37E-03 3.09E-02 1.66E-01 7.39E-04 1.69E-01
71 singlet -69.354133 6.25 50423 198.323 4.69E-03 1.10E-01 1.79E-02 1.34E-01 1.75E-01
72 singlet -69.352594 6.29 50761 197.003 7.31E-03 -1.34E-01 -5.53E-02 -1.62E-01 2.17E-01
73 singlet -69.351488 6.32 51004 196.065 2.32E-03 4.04E-02 1.00E-01 -5.78E-02 1.22E-01
74 singlet -69.350753 6.34 51165 195.448 4.39E-03 -3.12E-02 1.45E-01 7.79E-02 1.68E-01
75 singlet -69.350041 6.36 51321 194.852 1.67E-03 -7.24E-02 6.92E-02 -2.64E-02 1.03E-01
76 singlet -69.349752 6.37 51385 194.612 9.46E-03 -8.01E-02 1.69E-01 -1.59E-01 2.46E-01
77 singlet -69.348222 6.41 51721 193.348 1.18E-03 5.86E-02 -4.91E-02 4.14E-02 8.70E-02
78 singlet -69.347816 6.42 51810 193.016 2.71E-03 1.19E-01 2.38E-02 -4.94E-02 1.31E-01
79 singlet -69.347457 6.43 51889 192.723 2.17E-03 -7.29E-02 -7.69E-02 -5.06E-02 1.17E-01
80 singlet -69.346651 6.46 52065 192.068 8.43E-03 9.74E-02 2.09E-01 -6.64E-03 2.30E-01
81 singlet -69.345888 6.48 52233 191.452 6.04E-03 -1.78E-02 -1.77E-01 -7.92E-02 1.95E-01
82 singlet -69.345406 6.49 52339 191.065 7.91E-03 -4.91E-02 -1.26E-01 -1.76E-01 2.23E-01
83 singlet -69.345070 6.50 52412 190.797 1.78E-03 6.12E-02 -5.07E-02 -7.00E-02 1.05E-01
84 singlet -69.344814 6.51 52469 190.592 4.81E-03 -1.00E-01 1.29E-01 5.89E-02 1.73E-01
85 singlet -69.344490 6.51 52540 190.334 4.51E-03 1.36E-01 -9.42E-02 2.69E-02 1.68E-01
86 singlet -69.344275 6.52 52587 190.163 1.16E-02 -1.44E-01 1.91E-01 1.23E-01 2.69E-01
87 singlet -69.343879 6.53 52674 189.849 2.41E-02 -1.05E-01 2.80E-01 2.46E-01 3.88E-01
88 singlet -69.343559 6.54 52744 189.596 6.75E-03 2.40E-02 1.27E-01 1.59E-01 2.05E-01
89 singlet -69.342035 6.58 53079 188.402 4.17E-03 1.08E-01 9.57E-02 -6.97E-02 1.60E-01
90 singlet -69.341716 6.59 53149 188.153 8.70E-03 5.98E-02 1.87E-01 1.23E-01 2.32E-01
91 singlet -69.340940 6.61 53319 187.553 1.26E-03 7.22E-02 -4.39E-02 -2.62E-02 8.85E-02
92 singlet -69.340347 6.63 53449 187.096 5.88E-03 5.40E-02 9.64E-02 -1.54E-01 1.90E-01
93 singlet -69.340198 6.63 53482 186.982 1.56E-03 5.40E-02 -7.43E-02 3.42E-02 9.80E-02
94 singlet -69.339645 6.65 53603 186.558 4.74E-03 -1.21E-01 5.46E-02 -1.06E-01 1.70E-01
95 singlet -69.339468 6.65 53642 186.423 6.64E-02 5.55E-01 3.07E-01 6.69E-02 6.38E-01
96 singlet -69.339326 6.65 53673 186.315 4.97E-03 1.66E-01 -4.98E-02 -1.74E-02 1.74E-01
97 singlet -69.338985 6.66 53748 186.056 1.14E-02 -2.50E-01 -5.98E-02 6.31E-02 2.64E-01
98 singlet -69.338748 6.67 53800 185.876 5.08E-03 1.20E-01 -1.26E-01 2.08E-02 1.76E-01
99 singlet -69.338170 6.69 53927 185.439 3.57E-03 -1.80E-02 1.24E-01 -7.74E-02 1.47E-01
100 singlet -69.337707 6.70 54028 185.090 2.96E-03 -1.25E-01 -4.21E-02 -2.16E-02 1.34E-01
101 singlet -69.337315 6.71 54114 184.796 6.59E-03 1.75E-01 3.23E-02 -9.10E-02 2.00E-01
102 singlet -69.337019 6.72 54179 184.574 4.56E-03 -5.71E-02 -5.85E-02 -1.44E-01 1.66E-01
103 singlet -69.336448 6.73 54305 184.148 8.20E-03 1.97E-01 -9.47E-02 -4.41E-02 2.23E-01
104 singlet -69.336319 6.74 54333 184.052 1.06E-02 2.66E-02 -2.38E-01 -8.28E-02 2.54E-01
105 singlet -69.335877 6.75 54430 183.724 1.42E-02 2.79E-01 -2.78E-02 8.57E-02 2.93E-01
106 singlet -69.335800 6.75 54447 183.667 2.57E-03 7.62E-02 4.42E-02 -8.82E-02 1.24E-01
107 singlet -69.335240 6.77 54570 183.253 2.57E-02 3.89E-01 4.73E-02 3.14E-02 3.93E-01
108 singlet -69.334831 6.78 54660 182.953 5.78E-02 4.48E-01 3.83E-01 1.57E-02 5.90E-01
109 singlet -69.334613 6.78 54707 182.792 3.26E-03 -2.98E-03 9.91E-02 -9.90E-02 1.40E-01
110 singlet -69.334234 6.79 54791 182.515 3.19E-02 4.26E-01 -7.97E-02 6.22E-02 4.38E-01
111 singlet -69.333964 6.80 54850 182.318 7.46E-02 -5.57E-01 -3.61E-01 8.47E-02 6.69E-01
112 singlet -69.333322 6.82 54991 181.851 1.44E-02 -2.18E-01 -1.49E-01 1.28E-01 2.94E-01
113 singlet -69.333054 6.83 55050 181.656 4.26E-03 -3.32E-02 -9.27E-02 -1.25E-01 1.59E-01
114 singlet -69.332916 6.83 55080 181.556 2.62E-02 1.24E-01 2.85E-01 -2.44E-01 3.95E-01
115 singlet -69.332734 6.83 55120 181.425 1.92E-02 1.54E-01 2.94E-01 -6.59E-02 3.39E-01
116 singlet -69.332298 6.85 55216 181.110 1.55E-02 -2.48E-01 -1.11E-01 1.36E-01 3.04E-01
117 singlet -69.331974 6.85 55287 180.877 9.36E-03 1.01E-01 2.10E-01 -3.25E-02 2.36E-01
118 singlet -69.330841 6.89 55535 180.068 7.19E-02 4.43E-01 -4.67E-01 1.10E-01 6.53E-01
119 singlet -69.330376 6.90 55637 179.737 3.12E-02 -3.52E-01 -2.44E-01 -3.38E-02 4.29E-01
120 singlet -69.330045 6.91 55710 179.503 7.44E-03 -3.47E-02 -1.94E-01 6.94E-02 2.09E-01
121 singlet -69.329782 6.91 55768 179.317 4.70E-03 1.50E-01 -4.97E-02 -5.07E-02 1.66E-01
122 singlet -69.328844 6.94 55974 178.657 1.22E-02 2.60E-02 8.04E-03 2.66E-01 2.68E-01
123 singlet -69.327485 6.98 56272 177.711 1.56E-01 1.40E-01 -8.53E-01 4.12E-01 9.58E-01
124 singlet -69.327228 6.98 56328 177.532 4.52E-02 -2.76E-01 3.78E-01 2.13E-01 5.14E-01
125 singlet -69.326636 7.00 56458 177.124 9.39E-03 1.80E-01 9.92E-02 -1.10E-01 2.34E-01
126 singlet -69.326103 7.01 56575 176.758 5.29E-02 4.84E-01 -2.36E-01 -1.31E-01 5.55E-01
127 singlet -69.325739 7.02 56655 176.509 1.43E-01 -2.38E-01 2.83E-01 -8.33E-01 9.12E-01
128 singlet -69.325302 7.04 56751 176.210 7.06E-02 -3.99E-01 4.56E-01 -2.03E-01 6.40E-01
129 singlet -69.325073 7.04 56801 176.054 4.20E-02 2.72E-01 1.67E-01 3.75E-01 4.93E-01
130 singlet -69.324827 7.05 56855 175.887 2.42E-02 2.95E-01 7.84E-02 -2.17E-01 3.74E-01
131 singlet -69.324552 7.06 56916 175.700 3.15E-02 -1.42E-01 3.08E-02 -4.01E-01 4.27E-01
132 singlet -69.324177 7.07 56998 175.447 3.81E-01 -1.98E-01 1.40 -4.44E-01 1.48
133 singlet -69.323466 7.09 57154 174.968 1.23E-01 1.75E-02 -7.90E-01 -2.88E-01 8.42E-01
134 singlet -69.323289 7.09 57193 174.849 4.75E-02 1.41E-01 -2.36E-01 4.44E-01 5.23E-01
135 singlet -69.322887 7.10 57281 174.580 6.20E-02 -2.72E-01 -1.19E-01 5.17E-01 5.97E-01
136 singlet -69.322342 7.12 57401 174.216 3.67E-02 2.59E-01 -2.41E-01 2.91E-01 4.59E-01
137 singlet -69.322212 7.12 57429 174.129 1.12E-01 -1.42E-01 7.80E-01 1.24E-01 8.03E-01
138 singlet -69.321735 7.13 57534 173.813 2.73E-02 1.78E-01 -2.99E-01 1.86E-01 3.95E-01
139 singlet -69.320878 7.16 57722 173.246 5.58E-02 -8.82E-02 -5.52E-01 -7.25E-02 5.64E-01
140 singlet -69.320492 7.17 57807 172.992 9.40E-02 -1.42E-01 4.55E-01 5.54E-01 7.31E-01
141 singlet -69.319500 7.19 58024 172.343 4.57E-02 3.71E-01 -3.43E-01 -6.42E-02 5.09E-01
142 singlet -69.319195 7.20 58091 172.145 1.76E-02 -8.61E-02 -1.32E-01 -2.74E-01 3.16E-01
143 singlet -69.318671 7.22 58206 171.804 3.21E-02 3.00E-02 -3.48E-01 -2.42E-01 4.26E-01
144 singlet -69.318622 7.22 58217 171.772 1.38E-01 -2.00E-01 8.21E-01 2.59E-01 8.84E-01
145 singlet -69.318269 7.23 58295 171.544 5.24E-03 -7.74E-02 1.28E-01 8.36E-02 1.72E-01
146 singlet -69.317928 7.24 58369 171.325 1.45E-02 1.54E-02 2.86E-01 -1.43E-02 2.86E-01
147 singlet -69.317869 7.24 58382 171.286 5.59E-03 1.58E-01 7.49E-02 2.56E-02 1.77E-01
148 singlet -69.317639 7.24 58433 171.138 4.57E-02 2.37E-01 -3.68E-01 -2.55E-01 5.07E-01
149 singlet -69.317393 7.25 58487 170.981 2.63E-03 -7.58E-02 7.14E-02 6.32E-02 1.21E-01
150 singlet -69.317280 7.25 58512 170.908 9.25E-03 7.33E-02 -7.45E-02 2.02E-01 2.28E-01
151 singlet -69.316958 7.26 58582 170.702 2.10E-02 3.93E-02 -3.39E-01 4.26E-02 3.44E-01
152 singlet -69.316441 7.28 58696 170.372 8.35E-03 -2.86E-02 5.70E-02 2.06E-01 2.16E-01
153 singlet -69.315817 7.29 58833 169.975 3.96E-03 -8.56E-02 -8.34E-02 8.87E-02 1.48E-01
154 singlet -69.315624 7.30 58875 169.853 3.19E-02 -3.03E-03 1.24E-01 4.03E-01 4.22E-01
155 singlet -69.315522 7.30 58898 169.788 3.19E-02 1.09E-01 -3.77E-01 -1.57E-01 4.22E-01
156 singlet -69.315236 7.31 58960 169.608 2.61E-02 6.25E-02 -3.65E-01 9.06E-02 3.82E-01
157 singlet -69.315067 7.31 58997 169.501 5.29E-02 -3.37E-02 4.69E-01 -2.72E-01 5.43E-01
158 singlet -69.314965 7.32 59020 169.437 3.85E-02 -1.74E-03 2.34E-01 3.99E-01 4.63E-01
159 singlet -69.314506 7.33 59120 169.148 8.95E-03 -1.04E-01 1.92E-01 4.52E-02 2.23E-01
160 singlet -69.314220 7.34 59183 168.969 5.09E-02 6.73E-02 -4.78E-01 -2.23E-01 5.32E-01
161 singlet -69.314146 7.34 59200 168.922 3.29E-02 -8.67E-02 -4.00E-01 -1.23E-01 4.28E-01
162 singlet -69.313849 7.35 59265 168.737 2.47E-02 -3.67E-01 4.77E-02 -2.67E-02 3.71E-01
163 singlet -69.313425 7.36 59358 168.472 7.60E-03 -1.29E-01 -1.57E-01 -2.79E-02 2.05E-01
164 singlet -69.313263 7.36 59393 168.371 1.63E-02 -2.25E-01 -1.91E-01 -5.69E-02 3.01E-01
165 singlet -69.313046 7.37 59441 168.236 2.08E-02 3.43E-02 -3.29E-01 7.48E-02 3.39E-01
166 singlet -69.312618 7.38 59535 167.971 1.75E-02 -2.26E-01 2.13E-01 1.53E-02 3.11E-01
167 singlet -69.311406 7.41 59801 167.224 8.85E-03 -2.09E-01 5.98E-02 3.75E-02 2.20E-01
168 singlet -69.311007 7.43 59888 166.979 2.00E-03 4.22E-02 9.26E-02 2.50E-02 1.04E-01
169 singlet -69.310618 7.44 59974 166.741 3.65E-02 -2.57E-01 3.55E-01 9.01E-02 4.48E-01
170 singlet -69.310272 7.45 60050 166.530 1.05E-02 1.90E-01 -1.45E-01 8.33E-03 2.40E-01
171 singlet -69.310094 7.45 60089 166.422 9.70E-04 6.30E-02 -1.07E-02 3.50E-02 7.28E-02
172 singlet -69.309995 7.45 60110 166.362 3.47E-02 1.06E-01 -4.17E-01 6.65E-02 4.36E-01
173 singlet -69.309943 7.45 60122 166.330 1.11E-02 1.61E-01 1.74E-01 -6.89E-02 2.47E-01
174 singlet -69.309729 7.46 60169 166.200 6.36E-03 1.34E-01 -1.29E-01 5.87E-03 1.86E-01
175 singlet -69.308725 7.49 60389 165.594 1.32E-02 1.06E-01 -2.16E-01 -1.18E-01 2.68E-01
176 singlet -69.308569 7.49 60423 165.500 2.94E-02 1.18E-01 3.69E-01 -9.98E-02 4.00E-01
177 singlet -69.308292 7.50 60484 165.334 5.98E-03 9.96E-02 -1.24E-01 -8.51E-02 1.80E-01
178 singlet -69.307949 7.51 60560 165.128 9.77E-03 8.04E-02 2.16E-01 1.29E-04 2.30E-01
179 singlet -69.307688 7.52 60617 164.972 1.84E-03 -9.55E-02 1.16E-02 -2.70E-02 1.00E-01
180 singlet -69.307521 7.52 60653 164.873 4.27E-02 3.29E-01 -3.51E-01 -1.56E-02 4.81E-01
181 singlet -69.307211 7.53 60722 164.688 2.41E-02 2.90E-01 -1.53E-01 -1.49E-01 3.61E-01
182 singlet -69.306916 7.54 60786 164.512 7.75E-02 -1.56E-01 -6.17E-01 -1.21E-01 6.48E-01
183 singlet -69.306798 7.54 60812 164.443 7.08E-03 -1.24E-01 -1.50E-01 -1.77E-02 1.95E-01
184 singlet -69.305909 7.56 61007 163.917 1.56E-03 -6.49E-02 -7.25E-03 6.45E-02 9.18E-02
185 singlet -69.305547 7.57 61087 163.703 3.51E-02 -2.82E-01 2.17E-01 2.49E-01 4.35E-01
186 singlet -69.305228 7.58 61157 163.516 1.92E-02 1.61E-01 -1.45E-01 -2.38E-01 3.22E-01
187 singlet -69.305183 7.58 61167 163.489 3.18E-02 -2.16E-01 -1.08E-01 3.35E-01 4.13E-01
188 singlet -69.304734 7.60 61265 163.227 2.50E-02 3.40E-01 7.87E-03 1.36E-01 3.66E-01
189 singlet -69.304578 7.60 61299 163.136 1.72E-02 2.64E-01 -5.41E-02 1.39E-01 3.04E-01
190 singlet -69.304234 7.61 61375 162.935 7.51E-03 -9.60E-02 1.76E-01 -9.11E-03 2.00E-01
191 singlet -69.304019 7.62 61422 162.810 5.20E-03 6.00E-02 1.41E-01 -6.60E-02 1.67E-01
192 singlet -69.303745 7.62 61482 162.650 3.34E-02 -3.56E-01 -4.51E-02 -2.24E-01 4.23E-01
193 singlet -69.303503 7.63 61535 162.510 5.72E-03 -4.77E-02 -9.20E-02 1.40E-01 1.74E-01
194 singlet -69.303316 7.63 61576 162.402 3.35E-02 4.09E-01 1.07E-01 -1.46E-02 4.23E-01
195 singlet -69.303196 7.64 61603 162.332 1.35E-02 2.15E-01 -1.60E-01 1.99E-02 2.69E-01
196 singlet -69.302941 7.64 61659 162.185 2.78E-02 2.86E-01 -1.95E-01 1.67E-01 3.85E-01
197 singlet -69.302693 7.65 61713 162.042 8.23E-03 1.29E-02 -2.06E-01 -3.39E-02 2.09E-01
198 singlet -69.302395 7.66 61778 161.870 3.81E-02 -2.59E-01 -3.27E-01 -1.68E-01 4.50E-01
199 singlet -69.301588 7.68 61956 161.408 7.11E-03 -1.04E-01 1.63E-01 -1.25E-02 1.94E-01
200 singlet -69.301010 7.70 62083 161.078 3.53E-03 -9.34E-02 -9.14E-02 4.04E-02 1.36E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.97Osc. strength : 1.18E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9436 101a -1.3337 1.79
97a -6.8197 101a -1.3337 43.02
97a -6.8197 102a -1.1401 14.15
97a -6.8197 103a -1.0770 17.68
98a -6.7916 101a -1.3337 12.25
99a -6.6812 101a -1.3337 6.34
99a -6.6812 103a -1.0770 1.17

2 singlet∆E (eV): 3.98Osc. strength : 2.85E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.8197 101a -1.3337 13.62
98a -6.7916 101a -1.3337 36.22
98a -6.7916 102a -1.1401 25.71
98a -6.7916 103a -1.0770 19.86

3 singlet∆E (eV): 4.32Osc. strength : 3.39E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4141 101a -1.3337 1.72
100a -6.3487 101a -1.3337 94.05

4 singlet∆E (eV): 4.40Osc. strength : 5.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.3487 102a -1.1401 52.27
100a -6.3487 103a -1.0770 40.75

5 singlet∆E (eV): 4.62Osc. strength : 2.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.6812 101a -1.3337 12.77
100a -6.3487 102a -1.1401 34.53
100a -6.3487 103a -1.0770 46.77

6 singlet∆E (eV): 4.69Osc. strength : 2.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4141 104a -0.7858 1.35
97a -6.8197 104a -0.7858 1.61
99a -6.6812 102a -1.1401 49.59
99a -6.6812 103a -1.0770 34
100a -6.3487 104a -0.7858 6.42

7 singlet∆E (eV): 4.75Osc. strength : 5.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7214 102a -1.1401 1.32
96a -6.9436 101a -1.3337 4.56
96a -6.9436 102a -1.1401 1.36
96a -6.9436 103a -1.0770 1.38
97a -6.8197 102a -1.1401 1.16
97a -6.8197 103a -1.0770 3.91
97a -6.8197 104a -0.7858 1.03
98a -6.7916 103a -1.0770 1.27
99a -6.6812 101a -1.3337 19.78
99a -6.6812 102a -1.1401 3.74

8 singlet∆E (eV): 4.77Osc. strength : 1.11E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9436 101a -1.3337 8.89
96a -6.9436 103a -1.0770 1.21
97a -6.8197 102a -1.1401 2.12
98a -6.7916 101a -1.3337 1.58
99a -6.6812 101a -1.3337 48.26
99a -6.6812 102a -1.1401 2.33
100a -6.3487 102a -1.1401 4.24
100a -6.3487 103a -1.0770 2.76
100a -6.3487 104a -0.7858 18.78

9 singlet∆E (eV): 4.82Osc. strength : 8.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.8197 101a -1.3337 1.6
97a -6.8197 102a -1.1401 30.31
97a -6.8197 103a -1.0770 31.34
97a -6.8197 104a -0.7858 8.47
98a -6.7916 102a -1.1401 2.02
98a -6.7916 103a -1.0770 1.37
98a -6.7916 104a -0.7858 1.51
99a -6.6812 102a -1.1401 6.85
99a -6.6812 104a -0.7858 3.8
100a -6.3487 104a -0.7858 7.5

10 singlet∆E (eV): 4.85Osc. strength : 1.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.8197 102a -1.1401 2
97a -6.8197 103a -1.0770 2.59
97a -6.8197 104a -0.7858 1.49
98a -6.7916 102a -1.1401 34.35
98a -6.7916 103a -1.0770 28.89
98a -6.7916 104a -0.7858 21.25
99a -6.6812 104a -0.7858 2.55
100a -6.3487 105a -0.6614 2.71

11 singlet∆E (eV): 4.87Osc. strength : 2.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9436 106a -0.5112 1.54
98a -6.7916 102a -1.1401 1.39
98a -6.7916 103a -1.0770 1.86
99a -6.6812 103a -1.0770 1.04
99a -6.6812 106a -0.5112 2.26
100a -6.3487 105a -0.6614 84.79

12 singlet∆E (eV): 4.95Osc. strength : 1.05E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9436 102a -1.1401 9.76
96a -6.9436 103a -1.0770 1.88
97a -6.8197 103a -1.0770 2.18
99a -6.6812 102a -1.1401 25.93
99a -6.6812 103a -1.0770 42.56
99a -6.6812 104a -0.7858 4.7
100a -6.3487 104a -0.7858 4.1
100a -6.3487 105a -0.6614 1.12

13 singlet∆E (eV): 4.99Osc. strength : 3.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9436 101a -1.3337 3
96a -6.9436 102a -1.1401 39.66
96a -6.9436 103a -1.0770 30.94
96a -6.9436 104a -0.7858 1.01
97a -6.8197 103a -1.0770 1.12
99a -6.6812 102a -1.1401 2.99
99a -6.6812 103a -1.0770 10.95
99a -6.6812 104a -0.7858 1.02
100a -6.3487 104a -0.7858 2.19

14 singlet∆E (eV): 5.02Osc. strength : 7.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9436 101a -1.3337 5.43
96a -6.9436 105a -0.6614 3.82
99a -6.6812 104a -0.7858 5.37
99a -6.6812 105a -0.6614 9.51
100a -6.3487 106a -0.5112 67.05

15 singlet∆E (eV): 5.02Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4141 103a -1.0770 1.68
95a -7.2309 102a -1.1401 1.23
95a -7.2309 103a -1.0770 1.97
96a -6.9436 101a -1.3337 11.87
96a -6.9436 102a -1.1401 3.71
96a -6.9436 103a -1.0770 1.9
96a -6.9436 104a -0.7858 1.23
97a -6.8197 101a -1.3337 1.6
97a -6.8197 104a -0.7858 2.78
98a -6.7916 104a -0.7858 2.03

16 singlet∆E (eV): 5.06Osc. strength : 1.15E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7214 101a -1.3337 2.51
96a -6.9436 101a -1.3337 49.47
97a -6.8197 101a -1.3337 4.94
97a -6.8197 102a -1.1401 2.3
97a -6.8197 105a -0.6614 1.07
98a -6.7916 101a -1.3337 1.35
98a -6.7916 104a -0.7858 1.03
99a -6.6812 101a -1.3337 6.21
99a -6.6812 104a -0.7858 17.99
100a -6.3487 102a -1.1401 1.26

17 singlet∆E (eV): 5.12Osc. strength : 1.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.8197 101a -1.3337 3.13
97a -6.8197 102a -1.1401 2.7
97a -6.8197 103a -1.0770 1.55
98a -6.7916 101a -1.3337 43.77
98a -6.7916 102a -1.1401 25.01
98a -6.7916 103a -1.0770 17.31
98a -6.7916 104a -0.7858 2.9

18 singlet∆E (eV): 5.17Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9436 101a -1.3337 5.71
97a -6.8197 101a -1.3337 23.15
97a -6.8197 102a -1.1401 37.73
97a -6.8197 103a -1.0770 18.18
97a -6.8197 104a -0.7858 1.46
97a -6.8197 105a -0.6614 1.73
98a -6.7916 102a -1.1401 3.34
98a -6.7916 103a -1.0770 2.02
99a -6.6812 101a -1.3337 1.37

19 singlet∆E (eV): 5.20Osc. strength : 8.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4141 102a -1.1401 1.09
94a -7.4141 103a -1.0770 1.08
95a -7.2309 101a -1.3337 4.56
95a -7.2309 107a -0.2819 1.78
95a -7.2309 108a -0.2119 2.83
96a -6.9436 102a -1.1401 19.12
96a -6.9436 103a -1.0770 20.61
96a -6.9436 104a -0.7858 18.17
96a -6.9436 107a -0.2819 1.53
97a -6.8197 105a -0.6614 5.03

20 singlet∆E (eV): 5.23Osc. strength : 1.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.2309 101a -1.3337 38.17
95a -7.2309 107a -0.2819 1.52
95a -7.2309 108a -0.2119 2.76
96a -6.9436 102a -1.1401 12.36
96a -6.9436 103a -1.0770 20.87
96a -6.9436 104a -0.7858 3.11
96a -6.9436 107a -0.2819 1.65
96a -6.9436 108a -0.2119 1.32
99a -6.6812 107a -0.2819 5.73
99a -6.6812 108a -0.2119 2.09

21 singlet∆E (eV): 5.28Osc. strength : 5.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4141 102a -1.1401 1.01
94a -7.4141 103a -1.0770 1.42
95a -7.2309 101a -1.3337 25.63
96a -6.9436 102a -1.1401 2.08
96a -6.9436 103a -1.0770 2.84
96a -6.9436 104a -0.7858 19.95
97a -6.8197 104a -0.7858 2.55
97a -6.8197 105a -0.6614 5.77
98a -6.7916 105a -0.6614 4.39
98a -6.7916 106a -0.5112 10.27

22 singlet∆E (eV): 5.29Osc. strength : 5.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4141 102a -1.1401 1.04
95a -7.2309 102a -1.1401 1.5
96a -6.9436 104a -0.7858 9.91
96a -6.9436 105a -0.6614 1.49
97a -6.8197 104a -0.7858 1.24
99a -6.6812 104a -0.7858 1.99
99a -6.6812 105a -0.6614 4
100a -6.3487 106a -0.5112 1.66
100a -6.3487 107a -0.2819 63.24
100a -6.3487 108a -0.2119 6.12

23 singlet∆E (eV): 5.30Osc. strength : 8.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4141 101a -1.3337 1.51
96a -6.9436 102a -1.1401 2.22
96a -6.9436 103a -1.0770 3.77
97a -6.8197 101a -1.3337 2.49
97a -6.8197 102a -1.1401 2.44
97a -6.8197 105a -0.6614 33.11
97a -6.8197 106a -0.5112 12.1
97a -6.8197 110a 0.1032 1.37
98a -6.7916 105a -0.6614 11.09
99a -6.6812 105a -0.6614 13.74

24 singlet∆E (eV): 5.32Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4141 101a -1.3337 2.21
95a -7.2309 102a -1.1401 6.74
95a -7.2309 108a -0.2119 1.64
96a -6.9436 104a -0.7858 7.73
96a -6.9436 107a -0.2819 1.33
97a -6.8197 103a -1.0770 1.14
97a -6.8197 104a -0.7858 1.22
97a -6.8197 105a -0.6614 3.82
98a -6.7916 105a -0.6614 16.1
98a -6.7916 106a -0.5112 20.17

25 singlet∆E (eV): 5.34Osc. strength : 2.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4141 101a -1.3337 2.69
95a -7.2309 101a -1.3337 17.46
95a -7.2309 108a -0.2119 2.15
96a -6.9436 102a -1.1401 1.73
96a -6.9436 103a -1.0770 4.49
97a -6.8197 105a -0.6614 4.14
98a -6.7916 105a -0.6614 6.55
98a -6.7916 106a -0.5112 8.11
99a -6.6812 106a -0.5112 1.11
99a -6.6812 107a -0.2819 2.07

26 singlet∆E (eV): 5.36Osc. strength : 4.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4141 102a -1.1401 5.11
94a -7.4141 103a -1.0770 2.61
95a -7.2309 102a -1.1401 57.31
95a -7.2309 103a -1.0770 19.41
96a -6.9436 104a -0.7858 3.61
98a -6.7916 104a -0.7858 3.76
98a -6.7916 105a -0.6614 1.32
99a -6.6812 104a -0.7858 1.19

27 singlet∆E (eV): 5.37Osc. strength : 8.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4141 108a -0.2119 1.22
95a -7.2309 101a -1.3337 4.56
95a -7.2309 102a -1.1401 1.7
95a -7.2309 107a -0.2819 1.85
95a -7.2309 108a -0.2119 1.75
96a -6.9436 107a -0.2819 1.23
96a -6.9436 108a -0.2119 1.24
97a -6.8197 103a -1.0770 2.49
97a -6.8197 105a -0.6614 4.8
98a -6.7916 102a -1.1401 1.84

28 singlet∆E (eV): 5.38Osc. strength : 4.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.2309 101a -1.3337 2.03
95a -7.2309 107a -0.2819 1.58
95a -7.2309 108a -0.2119 1.69
96a -6.9436 104a -0.7858 2.8
96a -6.9436 107a -0.2819 1.36
96a -6.9436 108a -0.2119 1.22
97a -6.8197 104a -0.7858 6.38
97a -6.8197 105a -0.6614 3.55
98a -6.7916 102a -1.1401 2.11
98a -6.7916 103a -1.0770 12.37

29 singlet∆E (eV): 5.42Osc. strength : 3.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4141 101a -1.3337 1.2
94a -7.4141 108a -0.2119 1.84
95a -7.2309 101a -1.3337 1.41
95a -7.2309 108a -0.2119 1.18
96a -6.9436 107a -0.2819 1.13
96a -6.9436 108a -0.2119 1.05
97a -6.8197 104a -0.7858 2.08
97a -6.8197 105a -0.6614 2.99
98a -6.7916 105a -0.6614 4.64
99a -6.6812 105a -0.6614 32.99

30 singlet∆E (eV): 5.46Osc. strength : 5.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4141 101a -1.3337 4.56
96a -6.9436 103a -1.0770 1.28
96a -6.9436 104a -0.7858 12.03
97a -6.8197 102a -1.1401 1.67
97a -6.8197 103a -1.0770 9.39
97a -6.8197 104a -0.7858 58.57
98a -6.7916 103a -1.0770 1.09
98a -6.7916 104a -0.7858 2.44

31 singlet∆E (eV): 5.48Osc. strength : 3.13E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4141 101a -1.3337 74.58
97a -6.8197 103a -1.0770 1.04
97a -6.8197 104a -0.7858 3.76
97a -6.8197 105a -0.6614 3.48
99a -6.6812 106a -0.5112 1.82
100a -6.3487 101a -1.3337 1.41

32 singlet∆E (eV): 5.51Osc. strength : 1.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4141 101a -1.3337 1.26
94a -7.4141 105a -0.6614 3.28
95a -7.2309 105a -0.6614 2.19
96a -6.9436 105a -0.6614 4.51
96a -6.9436 106a -0.5112 2.51
97a -6.8197 105a -0.6614 1.07
97a -6.8197 106a -0.5112 2.15
98a -6.7916 106a -0.5112 2.43
99a -6.6812 106a -0.5112 67.38
100a -6.3487 105a -0.6614 3.28

33 singlet∆E (eV): 5.53Osc. strength : 3.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4141 103a -1.0770 1.92
95a -7.2309 102a -1.1401 23.84
95a -7.2309 103a -1.0770 64.99

34 singlet∆E (eV): 5.60Osc. strength : 2.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4141 102a -1.1401 62.62
94a -7.4141 103a -1.0770 9.92
95a -7.2309 103a -1.0770 4.35
96a -6.9436 104a -0.7858 12.11
99a -6.6812 104a -0.7858 1.53

35 singlet∆E (eV): 5.62Osc. strength : 1.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4141 103a -1.0770 2.03
94a -7.4141 106a -0.5112 1.28
96a -6.9436 105a -0.6614 52.72
96a -6.9436 106a -0.5112 2.36
96a -6.9436 109a -0.0216 1.02
97a -6.8197 106a -0.5112 2.36
99a -6.6812 105a -0.6614 7.48
99a -6.6812 106a -0.5112 1.28
99a -6.6812 109a -0.0216 1.43
100a -6.3487 106a -0.5112 2.01

36 singlet∆E (eV): 5.67Osc. strength : 6.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7214 101a -1.3337 31.22
94a -7.4141 102a -1.1401 6.4
94a -7.4141 103a -1.0770 32.83
95a -7.2309 104a -0.7858 7.86
98a -6.7916 105a -0.6614 3.26
98a -6.7916 106a -0.5112 1.21
100a -6.3487 110a 0.1032 1.02

37 singlet∆E (eV): 5.71Osc. strength : 1.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7214 101a -1.3337 3.55
94a -7.4141 104a -0.7858 1.93
95a -7.2309 104a -0.7858 41.01
95a -7.2309 105a -0.6614 1.14
96a -6.9436 105a -0.6614 4.77
99a -6.6812 106a -0.5112 1.01
99a -6.6812 108a -0.2119 1.47
99a -6.6812 109a -0.0216 1.81
100a -6.3487 109a -0.0216 20.05
100a -6.3487 110a 0.1032 1.79

38 singlet∆E (eV): 5.71Osc. strength : 6.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7214 101a -1.3337 5.29
94a -7.4141 103a -1.0770 1.44
94a -7.4141 104a -0.7858 1.31
95a -7.2309 104a -0.7858 32.49
96a -6.9436 105a -0.6614 2.54
96a -6.9436 106a -0.5112 1.52
99a -6.6812 106a -0.5112 2.22
100a -6.3487 109a -0.0216 25.53
100a -6.3487 111a 0.2317 16.04

39 singlet∆E (eV): 5.72Osc. strength : 6.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9436 105a -0.6614 10.49
96a -6.9436 106a -0.5112 4.95
97a -6.8197 105a -0.6614 2.01
98a -6.7916 106a -0.5112 1.27
99a -6.6812 109a -0.0216 1.15
100a -6.3487 110a 0.1032 55.12
100a -6.3487 111a 0.2317 10.65

40 singlet∆E (eV): 5.74Osc. strength : 3.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7214 101a -1.3337 23.15
94a -7.4141 102a -1.1401 8.4
94a -7.4141 103a -1.0770 18.23
94a -7.4141 105a -0.6614 2.64
95a -7.2309 105a -0.6614 2.91
96a -6.9436 105a -0.6614 2.7
96a -6.9436 106a -0.5112 5.9
98a -6.7916 105a -0.6614 2.45
98a -6.7916 106a -0.5112 2.93
99a -6.6812 106a -0.5112 5.04

41 singlet∆E (eV): 5.75Osc. strength : 2.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7214 101a -1.3337 20.83
94a -7.4141 103a -1.0770 5.66
94a -7.4141 105a -0.6614 1.37
95a -7.2309 104a -0.7858 1.77
96a -6.9436 106a -0.5112 2.8
97a -6.8197 105a -0.6614 4.61
98a -6.7916 105a -0.6614 21.73
98a -6.7916 106a -0.5112 25.89
99a -6.6812 106a -0.5112 2.74
100a -6.3487 110a 0.1032 1.56

42 singlet∆E (eV): 5.77Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7214 101a -1.3337 1.81
94a -7.4141 102a -1.1401 3.05
94a -7.4141 103a -1.0770 7.87
94a -7.4141 105a -0.6614 4.88
95a -7.2309 104a -0.7858 1.17
95a -7.2309 105a -0.6614 3.64
96a -6.9436 106a -0.5112 16.12
97a -6.8197 106a -0.5112 8.88
98a -6.7916 105a -0.6614 16.25
98a -6.7916 106a -0.5112 13.23

43 singlet∆E (eV): 5.80Osc. strength : 6.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.5272 101a -1.3337 1.89
91a -8.5272 102a -1.1401 3.27
91a -8.5272 103a -1.0770 6.8
91a -8.5272 104a -0.7858 17.57
92a -8.4827 102a -1.1401 12.77
92a -8.4827 103a -1.0770 27.83
93a -7.7214 102a -1.1401 6.2
93a -7.7214 103a -1.0770 1.12
94a -7.4141 103a -1.0770 1.72
94a -7.4141 104a -0.7858 1.02

44 singlet∆E (eV): 5.81Osc. strength : 2.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.5272 102a -1.1401 10.22
91a -8.5272 103a -1.0770 27.54
92a -8.4827 101a -1.3337 5.17
92a -8.4827 102a -1.1401 2.17
92a -8.4827 103a -1.0770 7.49
92a -8.4827 104a -0.7858 29.61
93a -7.7214 102a -1.1401 4.53
94a -7.4141 104a -0.7858 1.82
95a -7.2309 104a -0.7858 1.35

45 singlet∆E (eV): 5.82Osc. strength : 5.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.5272 104a -0.7858 1.19
92a -8.4827 103a -1.0770 1.67
93a -7.7214 101a -1.3337 2.75
94a -7.4141 103a -1.0770 1.19
96a -6.9436 105a -0.6614 2.36
96a -6.9436 106a -0.5112 6.4
96a -6.9436 107a -0.2819 4.7
96a -6.9436 108a -0.2119 1.59
97a -6.8197 105a -0.6614 3
97a -6.8197 106a -0.5112 17.04

46 singlet∆E (eV): 5.84Osc. strength : 1.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7214 102a -1.1401 6.11
94a -7.4141 104a -0.7858 1.58
95a -7.2309 105a -0.6614 1.4
96a -6.9436 106a -0.5112 11.37
96a -6.9436 107a -0.2819 3.01
97a -6.8197 105a -0.6614 6.28
97a -6.8197 106a -0.5112 35.66
98a -6.7916 106a -0.5112 1.82
99a -6.6812 107a -0.2819 9.15
99a -6.6812 108a -0.2119 6.59

47 singlet∆E (eV): 5.85Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.5272 103a -1.0770 2.51
91a -8.5272 104a -0.7858 1.03
93a -7.7214 102a -1.1401 15.49
94a -7.4141 104a -0.7858 2.01
95a -7.2309 105a -0.6614 1.95
96a -6.9436 106a -0.5112 15.75
96a -6.9436 107a -0.2819 2.6
97a -6.8197 105a -0.6614 2.31
97a -6.8197 106a -0.5112 8.73
99a -6.6812 107a -0.2819 4.31

48 singlet∆E (eV): 5.88Osc. strength : 1.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7214 102a -1.1401 4.62
93a -7.7214 107a -0.2819 1.59
93a -7.7214 108a -0.2119 1.42
94a -7.4141 104a -0.7858 2.32
95a -7.2309 105a -0.6614 1.33
95a -7.2309 108a -0.2119 1.58
96a -6.9436 107a -0.2819 26.12
96a -6.9436 108a -0.2119 14.12
97a -6.8197 107a -0.2819 3.92
97a -6.8197 108a -0.2119 2.03

49 singlet∆E (eV): 5.89Osc. strength : 4.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.5272 103a -1.0770 1.92
93a -7.7214 102a -1.1401 29.13
94a -7.4141 104a -0.7858 13.26
94a -7.4141 105a -0.6614 1.35
95a -7.2309 105a -0.6614 5.58
95a -7.2309 106a -0.5112 1.67
96a -6.9436 106a -0.5112 1.5
99a -6.6812 108a -0.2119 5.34
99a -6.6812 109a -0.0216 2.11
100a -6.3487 109a -0.0216 9.31

50 singlet∆E (eV): 5.92Osc. strength : 6.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7214 103a -1.0770 1.24
93a -7.7214 106a -0.5112 2.33
94a -7.4141 105a -0.6614 3.99
95a -7.2309 105a -0.6614 21.62
95a -7.2309 106a -0.5112 5.94
96a -6.9436 106a -0.5112 15.76
96a -6.9436 107a -0.2819 1.57
96a -6.9436 108a -0.2119 2.01
99a -6.6812 107a -0.2819 1.19
99a -6.6812 109a -0.0216 1.96

51 singlet∆E (eV): 5.94Osc. strength : 5.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7214 103a -1.0770 19.75
93a -7.7214 105a -0.6614 3.05
94a -7.4141 104a -0.7858 5
94a -7.4141 105a -0.6614 3.41
94a -7.4141 106a -0.5112 1.79
95a -7.2309 106a -0.5112 2.06
96a -6.9436 105a -0.6614 2.81
96a -6.9436 109a -0.0216 6.25
99a -6.6812 108a -0.2119 1.39
99a -6.6812 109a -0.0216 36.64

52 singlet∆E (eV): 5.95Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7214 102a -1.1401 3.44
93a -7.7214 103a -1.0770 37.76
94a -7.4141 101a -1.3337 1.34
94a -7.4141 104a -0.7858 13.24
95a -7.2309 105a -0.6614 2.67
96a -6.9436 105a -0.6614 1.38
96a -6.9436 109a -0.0216 5.96
99a -6.6812 109a -0.0216 17.81
99a -6.6812 110a 0.1032 3.02

53 singlet∆E (eV): 5.97Osc. strength : 5.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7214 103a -1.0770 1.4
93a -7.7214 105a -0.6614 14.25
94a -7.4141 104a -0.7858 2.47
94a -7.4141 105a -0.6614 5.34
94a -7.4141 106a -0.5112 11.96
95a -7.2309 106a -0.5112 23.55
96a -6.9436 106a -0.5112 1.87
96a -6.9436 109a -0.0216 3.58
96a -6.9436 110a 0.1032 1.56
99a -6.6812 109a -0.0216 8.29

54 singlet∆E (eV): 6.00Osc. strength : 3.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7214 102a -1.1401 1.48
94a -7.4141 104a -0.7858 3.1
97a -6.8197 111a 0.2317 1.14
98a -6.7916 107a -0.2819 75.27
98a -6.7916 110a 0.1032 4.27
98a -6.7916 111a 0.2317 1.18
99a -6.6812 107a -0.2819 2.1

55 singlet∆E (eV): 6.02Osc. strength : 5.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9554 101a -1.3337 4.07
90a -8.7324 102a -1.1401 2.83
90a -8.7324 103a -1.0770 2.21
92a -8.4827 101a -1.3337 4.4
93a -7.7214 102a -1.1401 6.03
93a -7.7214 103a -1.0770 3.14
94a -7.4141 104a -0.7858 22.19
95a -7.2309 104a -0.7858 1.06
97a -6.8197 105a -0.6614 1.45
97a -6.8197 107a -0.2819 10.57

56 singlet∆E (eV): 6.03Osc. strength : 4.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9554 101a -1.3337 2.61
90a -8.7324 102a -1.1401 1.66
90a -8.7324 103a -1.0770 1.49
92a -8.4827 101a -1.3337 3.48
93a -7.7214 102a -1.1401 1.53
93a -7.7214 103a -1.0770 8.59
93a -7.7214 104a -0.7858 1.33
94a -7.4141 104a -0.7858 5.6
95a -7.2309 107a -0.2819 2.91
96a -6.9436 107a -0.2819 1.48

57 singlet∆E (eV): 6.03Osc. strength : 3.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7214 105a -0.6614 4.27
94a -7.4141 105a -0.6614 4.58
94a -7.4141 106a -0.5112 8.78
95a -7.2309 105a -0.6614 31.06
95a -7.2309 109a -0.0216 2.04
96a -6.9436 106a -0.5112 2.47
96a -6.9436 108a -0.2119 1.14
99a -6.6812 110a 0.1032 5.16
100a -6.3487 112a 0.4278 4.37
100a -6.3487 114a 0.5165 18.78

58 singlet∆E (eV): 6.05Osc. strength : 6.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9436 107a -0.2819 4.81
97a -6.8197 107a -0.2819 48.38
97a -6.8197 108a -0.2119 24.76
97a -6.8197 110a 0.1032 1.3
98a -6.7916 108a -0.2119 8.91
99a -6.6812 107a -0.2819 1.64
99a -6.6812 108a -0.2119 2.49

59 singlet∆E (eV): 6.08Osc. strength : 7.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7214 106a -0.5112 3.4
94a -7.4141 105a -0.6614 44.84
94a -7.4141 106a -0.5112 2.01
95a -7.2309 105a -0.6614 3.57
95a -7.2309 109a -0.0216 2.46
98a -6.7916 110a 0.1032 1.65
99a -6.6812 110a 0.1032 6.38
100a -6.3487 112a 0.4278 15.82
100a -6.3487 114a 0.5165 5.51
100a -6.3487 115a 0.6763 2.26

60 singlet∆E (eV): 6.09Osc. strength : 5.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9554 101a -1.3337 1.15
92a -8.4827 101a -1.3337 4.71
94a -7.4141 104a -0.7858 2.61
95a -7.2309 105a -0.6614 1.63
95a -7.2309 106a -0.5112 2.27
95a -7.2309 107a -0.2819 6.25
95a -7.2309 108a -0.2119 2.86
96a -6.9436 107a -0.2819 13.56
96a -6.9436 108a -0.2119 21.96
97a -6.8197 109a -0.0216 5.17

61 singlet∆E (eV): 6.10Osc. strength : 7.14E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.8197 108a -0.2119 6.71
97a -6.8197 111a 0.2317 1.1
98a -6.7916 108a -0.2119 81.04
98a -6.7916 110a 0.1032 2.23

62 singlet∆E (eV): 6.12Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.5272 101a -1.3337 6.81
91a -8.5272 102a -1.1401 2.17
92a -8.4827 101a -1.3337 5.63
93a -7.7214 104a -0.7858 6.92
97a -6.8197 107a -0.2819 1.69
97a -6.8197 110a 0.1032 2.29
97a -6.8197 111a 0.2317 1.51
98a -6.7916 105a -0.6614 1
98a -6.7916 107a -0.2819 6.64
98a -6.7916 108a -0.2119 1.92

63 singlet∆E (eV): 6.13Osc. strength : 3.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7324 101a -1.3337 1.51
91a -8.5272 101a -1.3337 11.33
92a -8.4827 101a -1.3337 1.28
92a -8.4827 102a -1.1401 8.49
93a -7.7214 104a -0.7858 11.49
96a -6.9436 108a -0.2119 2.45
96a -6.9436 109a -0.0216 1.14
97a -6.8197 107a -0.2819 1.63
97a -6.8197 108a -0.2119 22.99
97a -6.8197 109a -0.0216 3.83

64 singlet∆E (eV): 6.13Osc. strength : 2.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.5272 101a -1.3337 1.39
92a -8.4827 101a -1.3337 1.47
92a -8.4827 102a -1.1401 1.41
94a -7.4141 105a -0.6614 1.22
94a -7.4141 106a -0.5112 1.33
95a -7.2309 106a -0.5112 3.07
95a -7.2309 107a -0.2819 1.69
96a -6.9436 107a -0.2819 1.31
96a -6.9436 108a -0.2119 6.29
96a -6.9436 109a -0.0216 6.37

65 singlet∆E (eV): 6.15Osc. strength : 3.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7324 101a -1.3337 2.01
91a -8.5272 101a -1.3337 9.52
92a -8.4827 101a -1.3337 6.03
92a -8.4827 102a -1.1401 11.91
92a -8.4827 103a -1.0770 1.55
93a -7.7214 103a -1.0770 1.33
93a -7.7214 104a -0.7858 13.14
96a -6.9436 109a -0.0216 2.47
97a -6.8197 108a -0.2119 5.07
97a -6.8197 109a -0.0216 2.81

66 singlet∆E (eV): 6.16Osc. strength : 4.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9554 101a -1.3337 5.41
90a -8.7324 103a -1.0770 1.32
91a -8.5272 101a -1.3337 15.33
91a -8.5272 102a -1.1401 16.11
91a -8.5272 103a -1.0770 1.87
92a -8.4827 101a -1.3337 29.67
93a -7.7214 103a -1.0770 3.66
94a -7.4141 104a -0.7858 3.78
97a -6.8197 108a -0.2119 1.33
98a -6.7916 110a 0.1032 5.58

67 singlet∆E (eV): 6.18Osc. strength : 5.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9554 102a -1.1401 1.29
89a -8.9554 103a -1.0770 1.48
90a -8.7324 101a -1.3337 4.92
91a -8.5272 101a -1.3337 19.79
92a -8.4827 101a -1.3337 4.32
92a -8.4827 102a -1.1401 9.88
92a -8.4827 103a -1.0770 1.02
93a -7.7214 104a -0.7858 37.38
95a -7.2309 106a -0.5112 3.83
99a -6.6812 110a 0.1032 1.3

68 singlet∆E (eV): 6.20Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7214 105a -0.6614 4.05
94a -7.4141 106a -0.5112 7.72
95a -7.2309 106a -0.5112 10.33
96a -6.9436 108a -0.2119 2.4
98a -6.7916 110a 0.1032 4.53
99a -6.6812 110a 0.1032 9.37
99a -6.6812 111a 0.2317 2.77
100a -6.3487 109a -0.0216 1.34
100a -6.3487 111a 0.2317 1.92
100a -6.3487 112a 0.4278 8.13

69 singlet∆E (eV): 6.20Osc. strength : 2.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7324 101a -1.3337 1.73
93a -7.7214 104a -0.7858 6.46
93a -7.7214 105a -0.6614 3.82
94a -7.4141 106a -0.5112 4.95
95a -7.2309 105a -0.6614 3.14
95a -7.2309 106a -0.5112 20.65
97a -6.8197 109a -0.0216 1.96
97a -6.8197 110a 0.1032 2.73
97a -6.8197 111a 0.2317 1.39
98a -6.7916 110a 0.1032 1

70 singlet∆E (eV): 6.21Osc. strength : 4.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7214 105a -0.6614 3.32
94a -7.4141 106a -0.5112 11.55
95a -7.2309 105a -0.6614 1.82
95a -7.2309 106a -0.5112 13.07
95a -7.2309 107a -0.2819 1.1
97a -6.8197 110a 0.1032 1.59
98a -6.7916 111a 0.2317 1.14
99a -6.6812 110a 0.1032 4
99a -6.6812 111a 0.2317 5.76
99a -6.6812 112a 0.4278 2.06

71 singlet∆E (eV): 6.25Osc. strength : 4.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7214 105a -0.6614 1.79
94a -7.4141 110a 0.1032 1.3
95a -7.2309 110a 0.1032 1.09
96a -6.9436 109a -0.0216 4.7
96a -6.9436 111a 0.2317 1.07
96a -6.9436 113a 0.4831 1.07
97a -6.8197 109a -0.0216 1.74
97a -6.8197 111a 0.2317 1.79
98a -6.7916 111a 0.2317 1.88
99a -6.6812 110a 0.1032 1.35

72 singlet∆E (eV): 6.29Osc. strength : 7.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9436 110a 0.1032 9.49
99a -6.6812 110a 0.1032 3.92
99a -6.6812 112a 0.4278 4.61
100a -6.3487 109a -0.0216 1.26
100a -6.3487 111a 0.2317 2.02
100a -6.3487 113a 0.4831 6.63
100a -6.3487 114a 0.5165 9.67
100a -6.3487 115a 0.6763 48.46
100a -6.3487 116a 0.9179 1.46

73 singlet∆E (eV): 6.32Osc. strength : 2.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9436 109a -0.0216 1.11
97a -6.8197 109a -0.0216 2.95
98a -6.7916 106a -0.5112 1.05
98a -6.7916 109a -0.0216 69.07
98a -6.7916 110a 0.1032 3.31
98a -6.7916 112a 0.4278 4.62
98a -6.7916 113a 0.4831 4.16
98a -6.7916 114a 0.5165 3.37
99a -6.6812 109a -0.0216 2.32

74 singlet∆E (eV): 6.34Osc. strength : 4.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7214 105a -0.6614 1.22
94a -7.4141 106a -0.5112 1.67
95a -7.2309 109a -0.0216 2.57
96a -6.9436 109a -0.0216 21.01
96a -6.9436 110a 0.1032 7.03
96a -6.9436 111a 0.2317 6.16
96a -6.9436 112a 0.4278 1.06
97a -6.8197 109a -0.0216 5
97a -6.8197 110a 0.1032 2.23
98a -6.7916 109a -0.0216 2.54

75 singlet∆E (eV): 6.36Osc. strength : 1.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7214 105a -0.6614 12.28
93a -7.7214 106a -0.5112 1.15
94a -7.4141 105a -0.6614 1.9
94a -7.4141 106a -0.5112 9.01
94a -7.4141 107a -0.2819 1.64
95a -7.2309 107a -0.2819 1.71
95a -7.2309 109a -0.0216 2.61
95a -7.2309 110a 0.1032 1.34
96a -6.9436 109a -0.0216 12.59
96a -6.9436 110a 0.1032 2

76 singlet∆E (eV): 6.37Osc. strength : 9.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7214 105a -0.6614 20.42
93a -7.7214 106a -0.5112 1.81
94a -7.4141 105a -0.6614 2.6
94a -7.4141 106a -0.5112 15.95
94a -7.4141 107a -0.2819 1.84
95a -7.2309 107a -0.2819 1.45
97a -6.8197 109a -0.0216 18.49
97a -6.8197 110a 0.1032 11.81
97a -6.8197 111a 0.2317 1.94
97a -6.8197 112a 0.4278 4.97

77 singlet∆E (eV): 6.41Osc. strength : 1.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4141 105a -0.6614 1.66
94a -7.4141 109a -0.0216 3
95a -7.2309 108a -0.2119 2.53
95a -7.2309 109a -0.0216 19.51
96a -6.9436 109a -0.0216 6.06
96a -6.9436 110a 0.1032 22.35
96a -6.9436 113a 0.4831 1.11
97a -6.8197 110a 0.1032 2.48
99a -6.6812 109a -0.0216 1.98
99a -6.6812 110a 0.1032 1.39

78 singlet∆E (eV): 6.42Osc. strength : 2.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7214 105a -0.6614 5.05
93a -7.7214 106a -0.5112 1.64
94a -7.4141 106a -0.5112 5.37
94a -7.4141 109a -0.0216 2.44
95a -7.2309 107a -0.2819 2.06
95a -7.2309 109a -0.0216 10.72
95a -7.2309 110a 0.1032 1.32
96a -6.9436 110a 0.1032 2.23
96a -6.9436 111a 0.2317 22.74
96a -6.9436 113a 0.4831 2.04

79 singlet∆E (eV): 6.43Osc. strength : 2.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4141 105a -0.6614 1.29
94a -7.4141 109a -0.0216 3.38
95a -7.2309 109a -0.0216 35.25
95a -7.2309 110a 0.1032 1.01
96a -6.9436 109a -0.0216 14.66
96a -6.9436 110a 0.1032 3.37
96a -6.9436 111a 0.2317 4.59
97a -6.8197 109a -0.0216 1.29
97a -6.8197 111a 0.2317 1.11
99a -6.6812 109a -0.0216 3.94

80 singlet∆E (eV): 6.46Osc. strength : 8.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7214 105a -0.6614 9.73
94a -7.4141 107a -0.2819 30.03
95a -7.2309 107a -0.2819 15.25
95a -7.2309 109a -0.0216 1.95
96a -6.9436 110a 0.1032 3.8
96a -6.9436 111a 0.2317 1.9
97a -6.8197 109a -0.0216 1.36
98a -6.7916 111a 0.2317 1.03
99a -6.6812 112a 0.4278 12.06
99a -6.6812 113a 0.4831 1.07

81 singlet∆E (eV): 6.48Osc. strength : 6.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7324 101a -1.3337 1.39
94a -7.4141 107a -0.2819 10.39
95a -7.2309 107a -0.2819 4.16
97a -6.8197 109a -0.0216 13.31
97a -6.8197 110a 0.1032 1.86
97a -6.8197 111a 0.2317 23.26
97a -6.8197 113a 0.4831 1.01
97a -6.8197 114a 0.5165 2.8
97a -6.8197 115a 0.6763 1.45
98a -6.7916 110a 0.1032 1.07

82 singlet∆E (eV): 6.49Osc. strength : 7.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7214 106a -0.5112 12.86
94a -7.4141 107a -0.2819 15
94a -7.4141 108a -0.2119 3.18
94a -7.4141 111a 0.2317 1.7
95a -7.2309 107a -0.2819 2.05
95a -7.2309 108a -0.2119 3.6
95a -7.2309 111a 0.2317 1
96a -6.9436 110a 0.1032 17.44
97a -6.8197 111a 0.2317 1.38
97a -6.8197 112a 0.4278 1.46

83 singlet∆E (eV): 6.50Osc. strength : 1.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7214 105a -0.6614 1.07
93a -7.7214 106a -0.5112 3.22
94a -7.4141 107a -0.2819 2.63
94a -7.4141 108a -0.2119 3.31
95a -7.2309 108a -0.2119 1.69
95a -7.2309 109a -0.0216 1.02
96a -6.9436 112a 0.4278 1.34
96a -6.9436 115a 0.6763 1.1
97a -6.8197 109a -0.0216 3.8
97a -6.8197 111a 0.2317 17.95

84 singlet∆E (eV): 6.51Osc. strength : 4.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7214 105a -0.6614 1.37
94a -7.4141 107a -0.2819 1.85
94a -7.4141 108a -0.2119 4.02
95a -7.2309 108a -0.2119 2.6
96a -6.9436 115a 0.6763 1.06
97a -6.8197 111a 0.2317 3.93
97a -6.8197 113a 0.4831 1.07
98a -6.7916 110a 0.1032 12.28
98a -6.7916 111a 0.2317 24.38
98a -6.7916 112a 0.4278 1.18

85 singlet∆E (eV): 6.51Osc. strength : 4.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7324 101a -1.3337 8.64
91a -8.5272 101a -1.3337 3.14
91a -8.5272 104a -0.7858 1.5
92a -8.4827 101a -1.3337 1.06
92a -8.4827 102a -1.1401 6.35
92a -8.4827 103a -1.0770 1.31
93a -7.7214 104a -0.7858 1.29
93a -7.7214 105a -0.6614 2.36
93a -7.7214 106a -0.5112 24.09
94a -7.4141 105a -0.6614 1.42

86 singlet∆E (eV): 6.52Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7324 101a -1.3337 8.16
91a -8.5272 101a -1.3337 3.37
91a -8.5272 104a -0.7858 1.77
92a -8.4827 102a -1.1401 6.39
92a -8.4827 103a -1.0770 1.39
93a -7.7214 104a -0.7858 1.91
93a -7.7214 106a -0.5112 30.51
94a -7.4141 105a -0.6614 2.13
94a -7.4141 106a -0.5112 2.02
94a -7.4141 107a -0.2819 1.68

87 singlet∆E (eV): 6.53Osc. strength : 2.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7324 101a -1.3337 1.3
91a -8.5272 101a -1.3337 1.25
92a -8.4827 102a -1.1401 3.93
93a -7.7214 106a -0.5112 1.58
94a -7.4141 108a -0.2119 17.76
95a -7.2309 108a -0.2119 5.33
96a -6.9436 110a 0.1032 1.45
96a -6.9436 111a 0.2317 3.53
96a -6.9436 115a 0.6763 2.58
99a -6.6812 114a 0.5165 2.75

88 singlet∆E (eV): 6.54Osc. strength : 6.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7324 101a -1.3337 2.2
91a -8.5272 101a -1.3337 4.38
91a -8.5272 104a -0.7858 2.44
92a -8.4827 101a -1.3337 2.25
92a -8.4827 102a -1.1401 10.44
92a -8.4827 103a -1.0770 1.67
92a -8.4827 104a -0.7858 1.58
93a -7.7214 104a -0.7858 1.05
94a -7.4141 108a -0.2119 13.31
95a -7.2309 108a -0.2119 3.7

89 singlet∆E (eV): 6.58Osc. strength : 4.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7324 101a -1.3337 14.94
91a -8.5272 102a -1.1401 26.35
91a -8.5272 103a -1.0770 1.97
92a -8.4827 101a -1.3337 14.83
92a -8.4827 102a -1.1401 8.7
92a -8.4827 104a -0.7858 12.27
93a -7.7214 104a -0.7858 2.07
94a -7.4141 108a -0.2119 1.29
98a -6.7916 114a 0.5165 1.13

90 singlet∆E (eV): 6.59Osc. strength : 8.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4141 110a 0.1032 2.94
95a -7.2309 110a 0.1032 3.82
96a -6.9436 109a -0.0216 2.15
96a -6.9436 111a 0.2317 21.22
96a -6.9436 113a 0.4831 1.08
97a -6.8197 112a 0.4278 1.46
97a -6.8197 115a 0.6763 1.27
97a -6.8197 117a 0.9431 1.2
98a -6.7916 111a 0.2317 1.98
98a -6.7916 115a 0.6763 1.76

91 singlet∆E (eV): 6.61Osc. strength : 1.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7324 101a -1.3337 2.2
91a -8.5272 101a -1.3337 4.88
91a -8.5272 102a -1.1401 16.63
91a -8.5272 103a -1.0770 1.62
91a -8.5272 104a -0.7858 4.93
92a -8.4827 102a -1.1401 4.42
92a -8.4827 104a -0.7858 2.36
93a -7.7214 106a -0.5112 1.13
95a -7.2309 110a 0.1032 8.48
96a -6.9436 111a 0.2317 3.17

92 singlet∆E (eV): 6.63Osc. strength : 5.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7324 101a -1.3337 5.84
91a -8.5272 101a -1.3337 2.97
91a -8.5272 102a -1.1401 8.32
91a -8.5272 104a -0.7858 2.54
92a -8.4827 102a -1.1401 2.68
92a -8.4827 104a -0.7858 1.26
95a -7.2309 110a 0.1032 2.36
96a -6.9436 112a 0.4278 1.86
96a -6.9436 113a 0.4831 1.33
97a -6.8197 114a 0.5165 1.91

93 singlet∆E (eV): 6.63Osc. strength : 1.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7324 101a -1.3337 4.88
91a -8.5272 101a -1.3337 1.3
91a -8.5272 102a -1.1401 2.65
92a -8.4827 102a -1.1401 1.56
96a -6.9436 112a 0.4278 2.57
97a -6.8197 112a 0.4278 1.32
97a -6.8197 113a 0.4831 1.22
97a -6.8197 115a 0.6763 1.06
98a -6.7916 109a -0.0216 3.47
98a -6.7916 110a 0.1032 1.19

94 singlet∆E (eV): 6.65Osc. strength : 4.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9436 120a 1.0983 1.53
97a -6.8197 113a 0.4831 2.57
97a -6.8197 114a 0.5165 6.6
97a -6.8197 117a 0.9431 1.98
97a -6.8197 120a 1.0983 1.1
98a -6.7916 109a -0.0216 1.93
98a -6.7916 110a 0.1032 3.11
98a -6.7916 112a 0.4278 2.41
98a -6.7916 113a 0.4831 1.09
98a -6.7916 114a 0.5165 18.43

95 singlet∆E (eV): 6.65Osc. strength : 6.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7214 107a -0.2819 1.44
94a -7.4141 107a -0.2819 4.69
94a -7.4141 108a -0.2119 2.36
94a -7.4141 110a 0.1032 3.98
95a -7.2309 107a -0.2819 2.68
95a -7.2309 108a -0.2119 1.78
95a -7.2309 109a -0.0216 1.58
95a -7.2309 110a 0.1032 17.7
95a -7.2309 112a 0.4278 3.12
96a -6.9436 108a -0.2119 1.28

96 singlet∆E (eV): 6.65Osc. strength : 4.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7324 101a -1.3337 5.23
91a -8.5272 102a -1.1401 1.16
94a -7.4141 107a -0.2819 1.14
95a -7.2309 110a 0.1032 14.8
95a -7.2309 112a 0.4278 1.03
96a -6.9436 111a 0.2317 1.02
97a -6.8197 109a -0.0216 2.84
97a -6.8197 110a 0.1032 1.78
97a -6.8197 112a 0.4278 6.16
97a -6.8197 113a 0.4831 9.35

97 singlet∆E (eV): 6.66Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7324 101a -1.3337 1.5
93a -7.7214 107a -0.2819 1.15
95a -7.2309 110a 0.1032 1.19
96a -6.9436 111a 0.2317 11.33
96a -6.9436 112a 0.4278 1.07
96a -6.9436 120a 1.0983 1.59
96a -6.9436 121a 1.1337 1.2
97a -6.8197 113a 0.4831 8.23
97a -6.8197 114a 0.5165 12.91
97a -6.8197 117a 0.9431 4.45

98 singlet∆E (eV): 6.67Osc. strength : 5.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7324 101a -1.3337 4
95a -7.2309 110a 0.1032 2.63
96a -6.9436 114a 0.5165 3.45
97a -6.8197 109a -0.0216 1.43
97a -6.8197 110a 0.1032 8.3
97a -6.8197 112a 0.4278 16.9
97a -6.8197 113a 0.4831 8.03
97a -6.8197 118a 0.9857 1.18
97a -6.8197 120a 1.0983 2.19
98a -6.7916 112a 0.4278 1.41

99 singlet∆E (eV): 6.69Osc. strength : 3.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9436 111a 0.2317 1.39
96a -6.9436 112a 0.4278 6.2
96a -6.9436 114a 0.5165 6.16
97a -6.8197 110a 0.1032 2.61
97a -6.8197 112a 0.4278 7.33
97a -6.8197 113a 0.4831 1.37
97a -6.8197 114a 0.5165 1.21
97a -6.8197 115a 0.6763 2.11
97a -6.8197 117a 0.9431 5.33
97a -6.8197 118a 0.9857 1.38

100 singlet∆E (eV): 6.70Osc. strength : 2.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7214 107a -0.2819 83.87
95a -7.2309 110a 0.1032 3.16
96a -6.9436 107a -0.2819 1.27
99a -6.6812 107a -0.2819 1.64
100a -6.3487 116a 0.9179 1.2

101 singlet∆E (eV): 6.71Osc. strength : 6.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7324 101a -1.3337 3.67
94a -7.4141 109a -0.0216 2.44
94a -7.4141 110a 0.1032 4.04
95a -7.2309 110a 0.1032 1.54
95a -7.2309 111a 0.2317 1.15
95a -7.2309 112a 0.4278 1.09
96a -6.9436 112a 0.4278 2.62
96a -6.9436 114a 0.5165 8.17
96a -6.9436 121a 1.1337 1.17
97a -6.8197 114a 0.5165 2.53

102 singlet∆E (eV): 6.72Osc. strength : 4.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.8197 110a 0.1032 1.73
97a -6.8197 114a 0.5165 1.08
97a -6.8197 117a 0.9431 1.23
97a -6.8197 120a 1.0983 3.08
98a -6.7916 109a -0.0216 1.19
98a -6.7916 110a 0.1032 2.43
98a -6.7916 111a 0.2317 6.35
98a -6.7916 112a 0.4278 13.88
98a -6.7916 113a 0.4831 6.28
98a -6.7916 114a 0.5165 1.36

103 singlet∆E (eV): 6.73Osc. strength : 8.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7214 108a -0.2119 1.48
96a -6.9436 111a 0.2317 2.18
96a -6.9436 113a 0.4831 1.5
97a -6.8197 109a -0.0216 1.41
97a -6.8197 110a 0.1032 4.76
97a -6.8197 111a 0.2317 5.98
97a -6.8197 112a 0.4278 6.87
97a -6.8197 113a 0.4831 3.58
97a -6.8197 114a 0.5165 21.08
97a -6.8197 115a 0.6763 8.24

104 singlet∆E (eV): 6.74Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7324 101a -1.3337 1.05
93a -7.7214 108a -0.2119 1.21
95a -7.2309 111a 0.2317 3.73
96a -6.9436 113a 0.4831 20.45
96a -6.9436 114a 0.5165 8.55
97a -6.8197 114a 0.5165 2.29
97a -6.8197 120a 1.0983 1.49
99a -6.6812 111a 0.2317 1.82
99a -6.6812 115a 0.6763 15.09
100a -6.3487 116a 0.9179 2.25

105 singlet∆E (eV): 6.75Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7324 102a -1.1401 1.86
90a -8.7324 103a -1.0770 1.03
91a -8.5272 103a -1.0770 19.94
91a -8.5272 104a -0.7858 6.79
92a -8.4827 101a -1.3337 5.62
92a -8.4827 103a -1.0770 26.5
92a -8.4827 104a -0.7858 28.73
93a -7.7214 108a -0.2119 2.59

106 singlet∆E (eV): 6.75Osc. strength : 2.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7214 108a -0.2119 75.38
95a -7.2309 108a -0.2119 1.32
95a -7.2309 111a 0.2317 1.81
96a -6.9436 108a -0.2119 1.82
96a -6.9436 114a 0.5165 1.24
99a -6.6812 108a -0.2119 1.14
100a -6.3487 116a 0.9179 1.29
100a -6.3487 118a 0.9857 3.99

107 singlet∆E (eV): 6.77Osc. strength : 2.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7324 101a -1.3337 1.11
93a -7.7214 106a -0.5112 1.46
93a -7.7214 107a -0.2819 3.06
93a -7.7214 108a -0.2119 3.09
93a -7.7214 109a -0.0216 1.1
93a -7.7214 110a 0.1032 4.59
94a -7.4141 109a -0.0216 3.61
94a -7.4141 111a 0.2317 2.93
94a -7.4141 113a 0.4831 1.46
95a -7.2309 108a -0.2119 1.16

108 singlet∆E (eV): 6.78Osc. strength : 5.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7324 101a -1.3337 1.91
90a -8.7324 102a -1.1401 4.88
90a -8.7324 103a -1.0770 2.04
93a -7.7214 108a -0.2119 2.72
93a -7.7214 110a 0.1032 1.26
94a -7.4141 109a -0.0216 8.51
94a -7.4141 111a 0.2317 3.18
95a -7.2309 110a 0.1032 1.77
95a -7.2309 111a 0.2317 1.4
95a -7.2309 112a 0.4278 3.23

109 singlet∆E (eV): 6.78Osc. strength : 3.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7324 102a -1.1401 2.66
90a -8.7324 103a -1.0770 1.49
91a -8.5272 104a -0.7858 2.05
92a -8.4827 103a -1.0770 1.55
93a -7.7214 111a 0.2317 1.97
94a -7.4141 109a -0.0216 5.61
94a -7.4141 110a 0.1032 11.86
95a -7.2309 110a 0.1032 1.92
96a -6.9436 111a 0.2317 2.02
96a -6.9436 114a 0.5165 2.11

110 singlet∆E (eV): 6.79Osc. strength : 3.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.5272 104a -0.7858 1.03
93a -7.7214 110a 0.1032 3.3
94a -7.4141 108a -0.2119 6.47
94a -7.4141 109a -0.0216 3.24
94a -7.4141 111a 0.2317 11.68
95a -7.2309 108a -0.2119 4.68
95a -7.2309 109a -0.0216 2.95
95a -7.2309 111a 0.2317 4.28
95a -7.2309 112a 0.4278 8.76
95a -7.2309 113a 0.4831 6.51

111 singlet∆E (eV): 6.80Osc. strength : 7.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7324 102a -1.1401 22.9
90a -8.7324 103a -1.0770 8.49
91a -8.5272 101a -1.3337 1.88
91a -8.5272 103a -1.0770 7.54
91a -8.5272 104a -0.7858 18.09
92a -8.4827 103a -1.0770 7.75
92a -8.4827 104a -0.7858 1.56
94a -7.4141 110a 0.1032 5.63
96a -6.9436 112a 0.4278 3.11
97a -6.8197 115a 0.6763 1.02

112 singlet∆E (eV): 6.82Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.5272 103a -1.0770 1.14
91a -8.5272 104a -0.7858 1.92
93a -7.7214 111a 0.2317 1.38
94a -7.4141 109a -0.0216 4.8
94a -7.4141 110a 0.1032 12.15
95a -7.2309 110a 0.1032 1.14
96a -6.9436 111a 0.2317 1.59
96a -6.9436 112a 0.4278 5.12
96a -6.9436 114a 0.5165 8.98
97a -6.8197 115a 0.6763 8.44

113 singlet∆E (eV): 6.83Osc. strength : 4.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9436 112a 0.4278 1.56
96a -6.9436 114a 0.5165 2.26
97a -6.8197 112a 0.4278 2.75
97a -6.8197 113a 0.4831 4.57
97a -6.8197 115a 0.6763 1.64
98a -6.7916 111a 0.2317 6.73
98a -6.7916 112a 0.4278 20.21
98a -6.7916 113a 0.4831 38.4
98a -6.7916 115a 0.6763 3.19
98a -6.7916 119a 1.0526 1.56

114 singlet∆E (eV): 6.83Osc. strength : 2.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7324 102a -1.1401 7.11
90a -8.7324 103a -1.0770 3.88
91a -8.5272 101a -1.3337 1.57
91a -8.5272 103a -1.0770 11.31
91a -8.5272 104a -0.7858 21.59
92a -8.4827 103a -1.0770 4.49
92a -8.4827 104a -0.7858 4.93
94a -7.4141 111a 0.2317 1.47
95a -7.2309 113a 0.4831 1.45
96a -6.9436 113a 0.4831 3.13

115 singlet∆E (eV): 6.83Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7324 102a -1.1401 7.69
90a -8.7324 103a -1.0770 3.78
91a -8.5272 103a -1.0770 1.13
91a -8.5272 104a -0.7858 1.31
93a -7.7214 108a -0.2119 1.83
94a -7.4141 110a 0.1032 1.7
96a -6.9436 112a 0.4278 1.25
96a -6.9436 113a 0.4831 5.18
96a -6.9436 114a 0.5165 22.07
97a -6.8197 113a 0.4831 3.02

116 singlet∆E (eV): 6.85Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7324 102a -1.1401 5.75
90a -8.7324 103a -1.0770 2.24
91a -8.5272 104a -0.7858 1.52
94a -7.4141 110a 0.1032 1.1
96a -6.9436 113a 0.4831 17.38
96a -6.9436 114a 0.5165 3.31
97a -6.8197 112a 0.4278 1.26
97a -6.8197 115a 0.6763 26.59
97a -6.8197 116a 0.9179 1.91
97a -6.8197 120a 1.0983 1.34

117 singlet∆E (eV): 6.85Osc. strength : 9.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7324 102a -1.1401 2.72
90a -8.7324 103a -1.0770 1.25
96a -6.9436 112a 0.4278 2.01
96a -6.9436 113a 0.4831 15.65
97a -6.8197 112a 0.4278 1.82
97a -6.8197 115a 0.6763 3.01
98a -6.7916 112a 0.4278 3.82
98a -6.7916 113a 0.4831 4.83
98a -6.7916 114a 0.5165 5.39
98a -6.7916 115a 0.6763 26.27

118 singlet∆E (eV): 6.89Osc. strength : 7.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9554 101a -1.3337 1.94
90a -8.7324 102a -1.1401 1.24
90a -8.7324 103a -1.0770 1.8
94a -7.4141 108a -0.2119 2.99
94a -7.4141 109a -0.0216 8.78
94a -7.4141 110a 0.1032 1.35
94a -7.4141 111a 0.2317 3.44
95a -7.2309 107a -0.2819 1.41
95a -7.2309 108a -0.2119 3.74
95a -7.2309 109a -0.0216 1.08

119 singlet∆E (eV): 6.90Osc. strength : 3.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4141 107a -0.2819 1.75
94a -7.4141 108a -0.2119 1.13
94a -7.4141 111a 0.2317 1.88
94a -7.4141 112a 0.4278 1.33
95a -7.2309 107a -0.2819 1.23
95a -7.2309 111a 0.2317 7.8
95a -7.2309 112a 0.4278 10.06
95a -7.2309 113a 0.4831 3
95a -7.2309 116a 0.9179 1.13
96a -6.9436 112a 0.4278 2.01

120 singlet∆E (eV): 6.91Osc. strength : 7.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7324 103a -1.0770 1.11
93a -7.7214 110a 0.1032 1.07
94a -7.4141 110a 0.1032 3.81
94a -7.4141 111a 0.2317 5.51
94a -7.4141 112a 0.4278 1.57
95a -7.2309 111a 0.2317 5.1
95a -7.2309 112a 0.4278 4.05
95a -7.2309 113a 0.4831 3.42
97a -6.8197 112a 0.4278 1.92
97a -6.8197 113a 0.4831 2.12

121 singlet∆E (eV): 6.91Osc. strength : 4.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4141 111a 0.2317 2
95a -7.2309 111a 0.2317 1.86
95a -7.2309 112a 0.4278 1.2
96a -6.9436 112a 0.4278 1.56
96a -6.9436 113a 0.4831 3.79
96a -6.9436 114a 0.5165 2.18
97a -6.8197 112a 0.4278 23.08
97a -6.8197 113a 0.4831 27.9
97a -6.8197 114a 0.5165 20.16
98a -6.7916 112a 0.4278 1.38

122 singlet∆E (eV): 6.94Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7324 103a -1.0770 1.45
93a -7.7214 109a -0.0216 3.26
93a -7.7214 110a 0.1032 3.39
93a -7.7214 112a 0.4278 1.48
94a -7.4141 109a -0.0216 27.3
94a -7.4141 110a 0.1032 7.89
94a -7.4141 111a 0.2317 7.56
94a -7.4141 113a 0.4831 2.61
95a -7.2309 109a -0.0216 4.26
95a -7.2309 113a 0.4831 4.18

123 singlet∆E (eV): 6.98Osc. strength : 1.56E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9554 101a -1.3337 41.95
89a -8.9554 102a -1.1401 2.77
90a -8.7324 101a -1.3337 1.48
90a -8.7324 102a -1.1401 3.76
90a -8.7324 103a -1.0770 3.82
93a -7.7214 110a 0.1032 3.2
94a -7.4141 114a 0.5165 2
95a -7.2309 110a 0.1032 1.27
95a -7.2309 112a 0.4278 3.93
95a -7.2309 113a 0.4831 1.01

124 singlet∆E (eV): 6.98Osc. strength : 4.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9554 101a -1.3337 3.82
89a -8.9554 102a -1.1401 2.34
90a -8.7324 102a -1.1401 2.02
90a -8.7324 103a -1.0770 3.77
92a -8.4827 105a -0.6614 1.35
93a -7.7214 109a -0.0216 1.18
94a -7.4141 110a 0.1032 1.92
94a -7.4141 114a 0.5165 1.02
95a -7.2309 107a -0.2819 1.02
95a -7.2309 114a 0.5165 2.78

125 singlet∆E (eV): 7.00Osc. strength : 9.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4141 110a 0.1032 1.55
95a -7.2309 110a 0.1032 7.46
95a -7.2309 112a 0.4278 11.16
95a -7.2309 113a 0.4831 1.92
95a -7.2309 114a 0.5165 2.19
96a -6.9436 111a 0.2317 1.19
96a -6.9436 114a 0.5165 1.91
96a -6.9436 115a 0.6763 16.24
99a -6.6812 116a 0.9179 6.92
99a -6.6812 117a 0.9431 15.84

126 singlet∆E (eV): 7.01Osc. strength : 5.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9554 101a -1.3337 7.45
89a -8.9554 102a -1.1401 3.16
89a -8.9554 103a -1.0770 1.24
90a -8.7324 102a -1.1401 2.2
90a -8.7324 103a -1.0770 12.5
93a -7.7214 110a 0.1032 10.97
93a -7.7214 111a 0.2317 1.25
94a -7.4141 112a 0.4278 4.89
94a -7.4141 114a 0.5165 3.78
94a -7.4141 115a 0.6763 1.11

127 singlet∆E (eV): 7.02Osc. strength : 1.43E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9554 103a -1.0770 1.27
90a -8.7324 102a -1.1401 2.38
90a -8.7324 103a -1.0770 10.66
91a -8.5272 105a -0.6614 1.63
92a -8.4827 105a -0.6614 20.9
93a -7.7214 109a -0.0216 3.89
94a -7.4141 113a 0.4831 1.21
95a -7.2309 112a 0.4278 1.54
95a -7.2309 113a 0.4831 1.78
95a -7.2309 114a 0.5165 5.16

128 singlet∆E (eV): 7.04Osc. strength : 7.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9554 101a -1.3337 2.59
91a -8.5272 105a -0.6614 1.58
92a -8.4827 105a -0.6614 28.72
95a -7.2309 110a 0.1032 1.1
95a -7.2309 114a 0.5165 6.47
96a -6.9436 115a 0.6763 3.25
99a -6.6812 116a 0.9179 2.01
99a -6.6812 117a 0.9431 23.4
99a -6.6812 121a 1.1337 1.05
100a -6.3487 119a 1.0526 2.35

129 singlet∆E (eV): 7.04Osc. strength : 4.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9554 101a -1.3337 1.33
89a -8.9554 102a -1.1401 24.34
89a -8.9554 103a -1.0770 2.22
90a -8.7324 102a -1.1401 2.79
90a -8.7324 103a -1.0770 1.88
92a -8.4827 105a -0.6614 2.42
94a -7.4141 109a -0.0216 1.45
94a -7.4141 111a 0.2317 6.23
94a -7.4141 112a 0.4278 1.62
94a -7.4141 115a 0.6763 1.69

130 singlet∆E (eV): 7.05Osc. strength : 2.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9554 101a -1.3337 2.7
89a -8.9554 102a -1.1401 23.57
89a -8.9554 103a -1.0770 5.93
90a -8.7324 102a -1.1401 1.14
90a -8.7324 103a -1.0770 5.8
91a -8.5272 105a -0.6614 1.26
92a -8.4827 105a -0.6614 2.67
93a -7.7214 109a -0.0216 1.49
94a -7.4141 111a 0.2317 4.04
94a -7.4141 115a 0.6763 2.73

131 singlet∆E (eV): 7.06Osc. strength : 3.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9554 102a -1.1401 3.81
90a -8.7324 103a -1.0770 1.23
92a -8.4827 105a -0.6614 2.4
93a -7.7214 109a -0.0216 8.02
93a -7.7214 111a 0.2317 5.32
93a -7.7214 114a 0.5165 1.19
94a -7.4141 110a 0.1032 4.38
94a -7.4141 112a 0.4278 6.78
95a -7.2309 110a 0.1032 2.1
95a -7.2309 111a 0.2317 1.35

132 singlet∆E (eV): 7.07Osc. strength : 3.81E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9554 101a -1.3337 2.52
89a -8.9554 102a -1.1401 8.13
89a -8.9554 103a -1.0770 2.34
90a -8.7324 102a -1.1401 3.9
90a -8.7324 103a -1.0770 7.03
91a -8.5272 105a -0.6614 2.01
92a -8.4827 105a -0.6614 22.08
93a -7.7214 103a -1.0770 1.24
94a -7.4141 104a -0.7858 1.24
95a -7.2309 112a 0.4278 3.95

133 singlet∆E (eV): 7.09Osc. strength : 1.23E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9554 102a -1.1401 1.88
91a -8.5272 105a -0.6614 21.5
92a -8.4827 105a -0.6614 4.31
94a -7.4141 107a -0.2819 1.61
94a -7.4141 111a 0.2317 1.83
95a -7.2309 107a -0.2819 3.34
95a -7.2309 112a 0.4278 1.04
95a -7.2309 113a 0.4831 12.84
95a -7.2309 114a 0.5165 1.53
96a -6.9436 108a -0.2119 1.88

134 singlet∆E (eV): 7.09Osc. strength : 4.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9554 101a -1.3337 1.26
89a -8.9554 103a -1.0770 1.04
93a -7.7214 109a -0.0216 5.95
94a -7.4141 111a 0.2317 2.51
95a -7.2309 111a 0.2317 2.61
95a -7.2309 113a 0.4831 16.09
95a -7.2309 114a 0.5165 1.28
96a -6.9436 117a 0.9431 1.31
96a -6.9436 121a 1.1337 1.4
99a -6.6812 119a 1.0526 19.42

135 singlet∆E (eV): 7.10Osc. strength : 6.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9554 101a -1.3337 1.45
89a -8.9554 103a -1.0770 5.64
90a -8.7324 101a -1.3337 1.05
90a -8.7324 103a -1.0770 2.11
91a -8.5272 105a -0.6614 15.66
92a -8.4827 105a -0.6614 1.27
92a -8.4827 106a -0.5112 1
93a -7.7214 110a 0.1032 3.5
94a -7.4141 112a 0.4278 2.13
95a -7.2309 112a 0.4278 1.63

136 singlet∆E (eV): 7.12Osc. strength : 3.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.5272 105a -0.6614 15.89
93a -7.7214 109a -0.0216 8.22
94a -7.4141 112a 0.4278 3.25
95a -7.2309 113a 0.4831 1.59
95a -7.2309 114a 0.5165 2.32
95a -7.2309 115a 0.6763 2.5
96a -6.9436 115a 0.6763 3.98
96a -6.9436 117a 0.9431 3.13
96a -6.9436 119a 1.0526 1.36
99a -6.6812 117a 0.9431 1.5

137 singlet∆E (eV): 7.12Osc. strength : 1.12E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9554 102a -1.1401 1.47
89a -8.9554 103a -1.0770 24.47
89a -8.9554 105a -0.6614 2.85
89a -8.9554 106a -0.5112 3.52
90a -8.7324 101a -1.3337 1.26
90a -8.7324 104a -0.7858 3.27
90a -8.7324 105a -0.6614 16.68
91a -8.5272 105a -0.6614 1.79
91a -8.5272 107a -0.2819 1.95
92a -8.4827 106a -0.5112 1.17

138 singlet∆E (eV): 7.13Osc. strength : 2.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9554 103a -1.0770 2.13
89a -8.9554 106a -0.5112 1.93
90a -8.7324 104a -0.7858 1.55
90a -8.7324 105a -0.6614 7.13
93a -7.7214 110a 0.1032 3.63
93a -7.7214 111a 0.2317 2.67
94a -7.4141 110a 0.1032 3.42
94a -7.4141 112a 0.4278 1.96
94a -7.4141 113a 0.4831 1.22
94a -7.4141 114a 0.5165 1.9

139 singlet∆E (eV): 7.16Osc. strength : 5.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9554 103a -1.0770 4.99
90a -8.7324 104a -0.7858 2.72
90a -8.7324 105a -0.6614 1.28
91a -8.5272 105a -0.6614 13.76
93a -7.7214 109a -0.0216 7.95
94a -7.4141 110a 0.1032 1.73
94a -7.4141 111a 0.2317 3.51
94a -7.4141 112a 0.4278 1.96
94a -7.4141 114a 0.5165 7.62
94a -7.4141 115a 0.6763 1.36

140 singlet∆E (eV): 7.17Osc. strength : 9.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9554 102a -1.1401 2.34
89a -8.9554 106a -0.5112 2.33
90a -8.7324 104a -0.7858 23.51
90a -8.7324 105a -0.6614 13.09
91a -8.5272 105a -0.6614 4.08
91a -8.5272 107a -0.2819 1.43
92a -8.4827 106a -0.5112 1.76
93a -7.7214 109a -0.0216 2.35
93a -7.7214 111a 0.2317 4.33
94a -7.4141 110a 0.1032 2.62

141 singlet∆E (eV): 7.19Osc. strength : 4.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9554 103a -1.0770 4.89
90a -8.7324 104a -0.7858 4.32
90a -8.7324 105a -0.6614 2.9
92a -8.4827 106a -0.5112 3.28
93a -7.7214 109a -0.0216 5.47
94a -7.4141 111a 0.2317 4.82
94a -7.4141 114a 0.5165 3.09
95a -7.2309 107a -0.2819 1.04
95a -7.2309 113a 0.4831 2.07
95a -7.2309 115a 0.6763 1.68

142 singlet∆E (eV): 7.20Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9554 102a -1.1401 7.07
89a -8.9554 103a -1.0770 21.68
89a -8.9554 106a -0.5112 1.9
90a -8.7324 101a -1.3337 2.34
90a -8.7324 104a -0.7858 25.98
90a -8.7324 105a -0.6614 10.92
90a -8.7324 106a -0.5112 1.62
91a -8.5272 105a -0.6614 3.54
93a -7.7214 110a 0.1032 2.47
97a -6.8197 116a 0.9179 1.05

143 singlet∆E (eV): 7.22Osc. strength : 3.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9554 103a -1.0770 1.17
90a -8.7324 104a -0.7858 8.33
92a -8.4827 106a -0.5112 2.3
93a -7.7214 110a 0.1032 2.03
95a -7.2309 107a -0.2819 1.53
96a -6.9436 116a 0.9179 1.8
97a -6.8197 111a 0.2317 1.09
97a -6.8197 115a 0.6763 5.43
97a -6.8197 116a 0.9179 11.4
97a -6.8197 117a 0.9431 3.34

144 singlet∆E (eV): 7.22Osc. strength : 1.38E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9554 105a -0.6614 4.28
90a -8.7324 104a -0.7858 3.04
90a -8.7324 105a -0.6614 3.34
90a -8.7324 106a -0.5112 3.66
91a -8.5272 106a -0.5112 4.01
91a -8.5272 107a -0.2819 2.26
91a -8.5272 108a -0.2119 1.82
92a -8.4827 106a -0.5112 4.59
93a -7.7214 109a -0.0216 1.38
93a -7.7214 110a 0.1032 4.25

145 singlet∆E (eV): 7.23Osc. strength : 5.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7324 104a -0.7858 8.85
91a -8.5272 105a -0.6614 1.29
97a -6.8197 115a 0.6763 2.16
97a -6.8197 116a 0.9179 17.47
97a -6.8197 117a 0.9431 15.6
97a -6.8197 118a 0.9857 7.56
97a -6.8197 120a 1.0983 2.44
98a -6.7916 114a 0.5165 1.56
98a -6.7916 115a 0.6763 4.63
98a -6.7916 116a 0.9179 3.57

146 singlet∆E (eV): 7.24Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9554 103a -1.0770 1.87
89a -8.9554 105a -0.6614 13.3
90a -8.7324 106a -0.5112 16.8
91a -8.5272 106a -0.5112 2.81
92a -8.4827 105a -0.6614 1.29
94a -7.4141 111a 0.2317 1.21
96a -6.9436 116a 0.9179 2.79
98a -6.7916 112a 0.4278 1.59
98a -6.7916 116a 0.9179 18.57
98a -6.7916 117a 0.9431 1.86

147 singlet∆E (eV): 7.24Osc. strength : 5.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9554 105a -0.6614 4.87
90a -8.7324 106a -0.5112 5.58
91a -8.5272 106a -0.5112 1.54
94a -7.4141 112a 0.4278 1.15
96a -6.9436 118a 0.9857 1.01
97a -6.8197 121a 1.1337 1.03
98a -6.7916 112a 0.4278 2.48
98a -6.7916 113a 0.4831 1.53
98a -6.7916 115a 0.6763 2.51
98a -6.7916 116a 0.9179 12.93

148 singlet∆E (eV): 7.24Osc. strength : 4.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7214 109a -0.0216 3.84
93a -7.7214 110a 0.1032 5.46
93a -7.7214 111a 0.2317 2.54
94a -7.4141 111a 0.2317 2.04
94a -7.4141 112a 0.4278 8.65
94a -7.4141 113a 0.4831 4.88
94a -7.4141 114a 0.5165 19.63
94a -7.4141 115a 0.6763 1.05
96a -6.9436 117a 0.9431 4.63
97a -6.8197 116a 0.9179 4.05

149 singlet∆E (eV): 7.25Osc. strength : 2.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9554 105a -0.6614 3.96
90a -8.7324 105a -0.6614 2.76
90a -8.7324 106a -0.5112 5.04
92a -8.4827 106a -0.5112 3.65
93a -7.7214 109a -0.0216 1.97
93a -7.7214 110a 0.1032 6.26
93a -7.7214 111a 0.2317 5.57
93a -7.7214 113a 0.4831 1.08
94a -7.4141 109a -0.0216 1.38
94a -7.4141 111a 0.2317 4.1

150 singlet∆E (eV): 7.25Osc. strength : 9.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4827 106a -0.5112 1.08
93a -7.7214 109a -0.0216 3.36
93a -7.7214 110a 0.1032 2.59
94a -7.4141 112a 0.4278 4.3
94a -7.4141 114a 0.5165 2.41
94a -7.4141 115a 0.6763 1.41
96a -6.9436 117a 0.9431 1.16
96a -6.9436 119a 1.0526 3.7
97a -6.8197 117a 0.9431 1.32
97a -6.8197 119a 1.0526 1.37

151 singlet∆E (eV): 7.26Osc. strength : 2.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7214 109a -0.0216 1.11
93a -7.7214 111a 0.2317 5.92
94a -7.4141 112a 0.4278 1.47
94a -7.4141 113a 0.4831 2.29
96a -6.9436 116a 0.9179 6.09
97a -6.8197 113a 0.4831 2.38
97a -6.8197 116a 0.9179 13.09
97a -6.8197 117a 0.9431 28.33
97a -6.8197 118a 0.9857 3.32
97a -6.8197 120a 1.0983 7.19

152 singlet∆E (eV): 7.28Osc. strength : 8.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7324 104a -0.7858 1.38
90a -8.7324 106a -0.5112 1.22
93a -7.7214 109a -0.0216 2.01
93a -7.7214 110a 0.1032 5.54
93a -7.7214 111a 0.2317 12.61
93a -7.7214 114a 0.5165 2.73
94a -7.4141 115a 0.6763 1.29
95a -7.2309 115a 0.6763 9.43
96a -6.9436 115a 0.6763 1.6
96a -6.9436 116a 0.9179 10.04

153 singlet∆E (eV): 7.29Osc. strength : 3.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9554 104a -0.7858 3.11
89a -8.9554 105a -0.6614 3.9
90a -8.7324 106a -0.5112 3.63
92a -8.4827 106a -0.5112 4.72
93a -7.7214 109a -0.0216 1.37
93a -7.7214 111a 0.2317 5.71
93a -7.7214 113a 0.4831 1.05
93a -7.7214 114a 0.5165 1.32
94a -7.4141 112a 0.4278 19.14
94a -7.4141 113a 0.4831 8.71

154 singlet∆E (eV): 7.30Osc. strength : 3.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7214 109a -0.0216 4.36
93a -7.7214 110a 0.1032 2.6
94a -7.4141 113a 0.4831 7.67
94a -7.4141 115a 0.6763 1.26
95a -7.2309 115a 0.6763 3.01
96a -6.9436 117a 0.9431 1.16
96a -6.9436 118a 0.9857 5.49
96a -6.9436 119a 1.0526 4.23
97a -6.8197 118a 0.9857 5.89
97a -6.8197 119a 1.0526 1.05

155 singlet∆E (eV): 7.30Osc. strength : 3.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7324 104a -0.7858 1.01
90a -8.7324 105a -0.6614 2.63
90a -8.7324 106a -0.5112 1.54
91a -8.5272 105a -0.6614 1.52
92a -8.4827 106a -0.5112 43.88
94a -7.4141 112a 0.4278 2.18
95a -7.2309 115a 0.6763 3.58
96a -6.9436 117a 0.9431 1.37
96a -6.9436 118a 0.9857 1.47
97a -6.8197 118a 0.9857 1.85

156 singlet∆E (eV): 7.31Osc. strength : 2.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7324 104a -0.7858 1.87
90a -8.7324 105a -0.6614 2.68
92a -8.4827 106a -0.5112 12.76
93a -7.7214 109a -0.0216 5.48
93a -7.7214 110a 0.1032 2.42
93a -7.7214 111a 0.2317 12.14
93a -7.7214 115a 0.6763 1.16
94a -7.4141 113a 0.4831 2.62
96a -6.9436 116a 0.9179 10.56
96a -6.9436 118a 0.9857 10.38

157 singlet∆E (eV): 7.31Osc. strength : 5.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9554 105a -0.6614 1.3
90a -8.7324 106a -0.5112 2.55
91a -8.5272 106a -0.5112 3.01
92a -8.4827 106a -0.5112 1.11
93a -7.7214 109a -0.0216 1.53
93a -7.7214 110a 0.1032 3.84
93a -7.7214 111a 0.2317 2.31
96a -6.9436 116a 0.9179 1.91
96a -6.9436 118a 0.9857 4.08
97a -6.8197 116a 0.9179 4.25

158 singlet∆E (eV): 7.32Osc. strength : 3.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7214 109a -0.0216 2.09
93a -7.7214 110a 0.1032 3.4
94a -7.4141 112a 0.4278 2.96
94a -7.4141 113a 0.4831 8.47
96a -6.9436 116a 0.9179 1.26
96a -6.9436 118a 0.9857 1.06
97a -6.8197 118a 0.9857 1.41
98a -6.7916 116a 0.9179 6.98
98a -6.7916 118a 0.9857 22.94
98a -6.7916 119a 1.0526 4.66

159 singlet∆E (eV): 7.33Osc. strength : 8.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.5272 106a -0.5112 21.95
91a -8.5272 107a -0.2819 1.49
92a -8.4827 107a -0.2819 1.3
93a -7.7214 111a 0.2317 1.33
94a -7.4141 113a 0.4831 4.42
95a -7.2309 115a 0.6763 1.97
97a -6.8197 116a 0.9179 5.48
97a -6.8197 118a 0.9857 24.26
97a -6.8197 119a 1.0526 2.25
97a -6.8197 122a 1.3435 1.18

160 singlet∆E (eV): 7.34Osc. strength : 5.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9554 104a -0.7858 1.72
91a -8.5272 106a -0.5112 25.77
91a -8.5272 107a -0.2819 1.99
92a -8.4827 106a -0.5112 8.22
92a -8.4827 107a -0.2819 3.67
94a -7.4141 114a 0.5165 2.21
95a -7.2309 115a 0.6763 4.99
96a -6.9436 116a 0.9179 2.11
96a -6.9436 117a 0.9431 1.68
96a -6.9436 119a 1.0526 1.33

161 singlet∆E (eV): 7.34Osc. strength : 3.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9554 104a -0.7858 10.23
91a -8.5272 106a -0.5112 8.25
91a -8.5272 108a -0.2119 1.66
92a -8.4827 108a -0.2119 2.28
93a -7.7214 109a -0.0216 4.21
93a -7.7214 110a 0.1032 2.67
93a -7.7214 114a 0.5165 1.76
94a -7.4141 112a 0.4278 5.2
94a -7.4141 113a 0.4831 1.91
94a -7.4141 114a 0.5165 7.87

162 singlet∆E (eV): 7.35Osc. strength : 2.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9554 104a -0.7858 24.6
90a -8.7324 106a -0.5112 1.07
91a -8.5272 106a -0.5112 11.57
91a -8.5272 107a -0.2819 8.43
92a -8.4827 107a -0.2819 4.1
95a -7.2309 115a 0.6763 9.47
96a -6.9436 117a 0.9431 8.32
96a -6.9436 118a 0.9857 7.17
98a -6.7916 118a 0.9857 1.68
99a -6.6812 118a 0.9857 1.3

163 singlet∆E (eV): 7.36Osc. strength : 7.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9554 104a -0.7858 14.27
91a -8.5272 106a -0.5112 2.74
92a -8.4827 107a -0.2819 1.03
93a -7.7214 112a 0.4278 1.22
94a -7.4141 113a 0.4831 13.32
95a -7.2309 113a 0.4831 1.37
95a -7.2309 115a 0.6763 1.61
96a -6.9436 117a 0.9431 27.05
96a -6.9436 118a 0.9857 2.81
96a -6.9436 122a 1.3435 1.48

164 singlet∆E (eV): 7.36Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9554 104a -0.7858 11.98
91a -8.5272 106a -0.5112 1.21
91a -8.5272 107a -0.2819 11.12
91a -8.5272 108a -0.2119 12.7
92a -8.4827 107a -0.2819 6.32
92a -8.4827 108a -0.2119 9.86
95a -7.2309 115a 0.6763 2.82
95a -7.2309 118a 0.9857 1.33
96a -6.9436 117a 0.9431 1.22
96a -6.9436 118a 0.9857 2.19

165 singlet∆E (eV): 7.37Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.5272 107a -0.2819 4.71
91a -8.5272 108a -0.2119 9.66
92a -8.4827 107a -0.2819 6.61
92a -8.4827 108a -0.2119 2.7
94a -7.4141 114a 0.5165 3.17
94a -7.4141 115a 0.6763 1.59
95a -7.2309 115a 0.6763 2.56
95a -7.2309 116a 0.9179 3.47
96a -6.9436 118a 0.9857 4.5
96a -6.9436 122a 1.3435 3.07

166 singlet∆E (eV): 7.38Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9554 102a -1.1401 1.23
89a -8.9554 103a -1.0770 1.09
89a -8.9554 104a -0.7858 5.02
92a -8.4827 108a -0.2119 1.03
95a -7.2309 115a 0.6763 3.07
96a -6.9436 116a 0.9179 1.3
100a -6.3487 123a 1.4788 1.44
100a -6.3487 124a 1.5779 10.44
100a -6.3487 125a 1.7195 31.41
100a -6.3487 126a 1.7673 15.53

167 singlet∆E (eV): 7.41Osc. strength : 8.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.5272 108a -0.2119 1.86
92a -8.4827 107a -0.2819 2.96
92a -8.4827 108a -0.2119 1.37
93a -7.7214 110a 0.1032 2.01
93a -7.7214 112a 0.4278 2.2
93a -7.7214 114a 0.5165 2.81
94a -7.4141 111a 0.2317 1.17
94a -7.4141 112a 0.4278 1.3
94a -7.4141 115a 0.6763 25.56
95a -7.2309 115a 0.6763 5.17

168 singlet∆E (eV): 7.43Osc. strength : 2.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4827 107a -0.2819 2.43
94a -7.4141 115a 0.6763 8.7
95a -7.2309 115a 0.6763 1.55
96a -6.9436 116a 0.9179 1.28
96a -6.9436 117a 0.9431 3.1
96a -6.9436 118a 0.9857 3.83
96a -6.9436 120a 1.0983 2.78
96a -6.9436 123a 1.4788 1.11
97a -6.8197 119a 1.0526 1.13
99a -6.6812 120a 1.0983 6.83

169 singlet∆E (eV): 7.44Osc. strength : 3.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4985 101a -1.3337 1.26
88a -9.4985 107a -0.2819 1.56
89a -8.9554 104a -0.7858 6.04
91a -8.5272 106a -0.5112 2.07
91a -8.5272 108a -0.2119 8.33
92a -8.4827 107a -0.2819 8.22
92a -8.4827 108a -0.2119 7.13
93a -7.7214 112a 0.4278 7.72
93a -7.7214 114a 0.5165 7.62
94a -7.4141 115a 0.6763 1.55

170 singlet∆E (eV): 7.45Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7214 112a 0.4278 2.17
93a -7.7214 114a 0.5165 4.03
96a -6.9436 117a 0.9431 1.34
97a -6.8197 117a 0.9431 1.76
98a -6.7916 116a 0.9179 2.81
98a -6.7916 117a 0.9431 11.67
98a -6.7916 118a 0.9857 9.88
98a -6.7916 119a 1.0526 38.74
98a -6.7916 121a 1.1337 11.43
98a -6.7916 122a 1.3435 1.14

171 singlet∆E (eV): 7.45Osc. strength : 9.70E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9554 104a -0.7858 1.1
91a -8.5272 107a -0.2819 2.68
91a -8.5272 108a -0.2119 2.61
93a -7.7214 114a 0.5165 3.4
94a -7.4141 115a 0.6763 14.37
94a -7.4141 117a 0.9431 1.16
95a -7.2309 117a 0.9431 1.66
96a -6.9436 118a 0.9857 2.98
96a -6.9436 119a 1.0526 12.64
96a -6.9436 120a 1.0983 6.11

172 singlet∆E (eV): 7.45Osc. strength : 3.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4985 101a -1.3337 4.25
88a -9.4985 107a -0.2819 3.02
89a -8.9554 104a -0.7858 2.83
91a -8.5272 108a -0.2119 2.43
92a -8.4827 107a -0.2819 9.59
92a -8.4827 108a -0.2119 2.33
93a -7.7214 111a 0.2317 1.44
93a -7.7214 112a 0.4278 10.18
93a -7.7214 114a 0.5165 14.01
94a -7.4141 115a 0.6763 2.05

173 singlet∆E (eV): 7.45Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4827 107a -0.2819 2.24
93a -7.7214 112a 0.4278 2.83
93a -7.7214 114a 0.5165 5.53
96a -6.9436 120a 1.0983 1.64
97a -6.8197 119a 1.0526 17.47
97a -6.8197 123a 1.4788 2.5
98a -6.7916 117a 0.9431 2.26
98a -6.7916 120a 1.0983 10.87
98a -6.7916 123a 1.4788 9.04
99a -6.6812 121a 1.1337 1.51

174 singlet∆E (eV): 7.46Osc. strength : 6.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4985 101a -1.3337 2.5
88a -9.4985 107a -0.2819 1.29
92a -8.4827 107a -0.2819 4.12
96a -6.9436 119a 1.0526 1.34
96a -6.9436 120a 1.0983 1.78
96a -6.9436 121a 1.1337 2.94
97a -6.8197 117a 0.9431 1.17
97a -6.8197 119a 1.0526 4.68
97a -6.8197 120a 1.0983 5.15
97a -6.8197 123a 1.4788 5.19

175 singlet∆E (eV): 7.49Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4985 101a -1.3337 11.67
88a -9.4985 107a -0.2819 1.37
91a -8.5272 107a -0.2819 2.24
93a -7.7214 112a 0.4278 1.01
94a -7.4141 115a 0.6763 1.33
95a -7.2309 116a 0.9179 1.1
95a -7.2309 117a 0.9431 1.76
96a -6.9436 116a 0.9179 1
96a -6.9436 117a 0.9431 1.52
96a -6.9436 118a 0.9857 3.36

176 singlet∆E (eV): 7.49Osc. strength : 2.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4985 101a -1.3337 37.89
88a -9.4985 107a -0.2819 1.79
88a -9.4985 108a -0.2119 1.43
91a -8.5272 107a -0.2819 3.53
91a -8.5272 108a -0.2119 4.02
92a -8.4827 107a -0.2819 2.29
92a -8.4827 108a -0.2119 1.17
93a -7.7214 112a 0.4278 1.73
93a -7.7214 113a 0.4831 2.96
93a -7.7214 115a 0.6763 1.34

177 singlet∆E (eV): 7.50Osc. strength : 5.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4985 101a -1.3337 17.93
88a -9.4985 108a -0.2119 1.47
91a -8.5272 107a -0.2819 19.14
92a -8.4827 107a -0.2819 25.51
93a -7.7214 113a 0.4831 1.98
93a -7.7214 115a 0.6763 1.09
95a -7.2309 116a 0.9179 4.42
95a -7.2309 117a 0.9431 7.54
95a -7.2309 118a 0.9857 2.57
96a -6.9436 120a 1.0983 1.03

178 singlet∆E (eV): 7.51Osc. strength : 9.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.5272 107a -0.2819 2.37
92a -8.4827 108a -0.2119 2.53
93a -7.7214 113a 0.4831 2.65
93a -7.7214 115a 0.6763 2.88
94a -7.4141 115a 0.6763 1.15
94a -7.4141 117a 0.9431 3.37
95a -7.2309 116a 0.9179 3.49
95a -7.2309 117a 0.9431 2.39
95a -7.2309 119a 1.0526 2.01
96a -6.9436 116a 0.9179 1

179 singlet∆E (eV): 7.52Osc. strength : 1.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7214 112a 0.4278 1.72
93a -7.7214 113a 0.4831 1.25
93a -7.7214 115a 0.6763 2.08
94a -7.4141 117a 0.9431 1.6
95a -7.2309 116a 0.9179 3.31
95a -7.2309 119a 1.0526 2.16
96a -6.9436 120a 1.0983 1.31
96a -6.9436 121a 1.1337 6.22
97a -6.8197 119a 1.0526 2.72
97a -6.8197 120a 1.0983 8.07

180 singlet∆E (eV): 7.52Osc. strength : 4.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4985 101a -1.3337 1.62
91a -8.5272 107a -0.2819 3.28
92a -8.4827 108a -0.2119 2.77
93a -7.7214 112a 0.4278 1.69
93a -7.7214 114a 0.5165 1.11
93a -7.7214 115a 0.6763 1.06
96a -6.9436 119a 1.0526 1.96
96a -6.9436 120a 1.0983 1.74
96a -6.9436 121a 1.1337 2.86
97a -6.8197 121a 1.1337 1.04

181 singlet∆E (eV): 7.53Osc. strength : 2.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.5272 107a -0.2819 1.58
92a -8.4827 107a -0.2819 1.57
92a -8.4827 108a -0.2119 1.43
93a -7.7214 112a 0.4278 5.03
93a -7.7214 113a 0.4831 4.12
93a -7.7214 115a 0.6763 4.2
94a -7.4141 115a 0.6763 4.05
94a -7.4141 117a 0.9431 4.96
94a -7.4141 118a 0.9857 1.5
94a -7.4141 120a 1.0983 1.31

182 singlet∆E (eV): 7.54Osc. strength : 7.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.5272 107a -0.2819 6.52
92a -8.4827 108a -0.2119 5.96
93a -7.7214 112a 0.4278 1.69
93a -7.7214 113a 0.4831 2.41
94a -7.4141 116a 0.9179 1.32
95a -7.2309 116a 0.9179 2.31
95a -7.2309 117a 0.9431 8.89
95a -7.2309 118a 0.9857 8.77
95a -7.2309 120a 1.0983 1.76
96a -6.9436 118a 0.9857 1.09

183 singlet∆E (eV): 7.54Osc. strength : 7.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4827 108a -0.2119 1.71
93a -7.7214 111a 0.2317 2.5
93a -7.7214 112a 0.4278 1.19
93a -7.7214 113a 0.4831 4.56
93a -7.7214 114a 0.5165 5.4
93a -7.7214 115a 0.6763 1.01
94a -7.4141 113a 0.4831 2.15
95a -7.2309 116a 0.9179 1.98
96a -6.9436 118a 0.9857 1.99
96a -6.9436 120a 1.0983 18.37

184 singlet∆E (eV): 7.56Osc. strength : 1.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7214 111a 0.2317 4.38
93a -7.7214 112a 0.4278 7.4
93a -7.7214 113a 0.4831 4.53
93a -7.7214 114a 0.5165 11.78
93a -7.7214 115a 0.6763 13.51
93a -7.7214 116a 0.9179 1.48
94a -7.4141 115a 0.6763 1.06
94a -7.4141 117a 0.9431 2
95a -7.2309 117a 0.9431 5.57
95a -7.2309 118a 0.9857 5.3

185 singlet∆E (eV): 7.57Osc. strength : 3.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4985 102a -1.1401 1.5
88a -9.4985 103a -1.0770 1.6
88a -9.4985 108a -0.2119 2.09
91a -8.5272 107a -0.2819 1.24
91a -8.5272 108a -0.2119 2.22
92a -8.4827 108a -0.2119 5.18
93a -7.7214 112a 0.4278 1.48
93a -7.7214 113a 0.4831 6.91
93a -7.7214 114a 0.5165 1.44
95a -7.2309 116a 0.9179 3.13

186 singlet∆E (eV): 7.58Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.7238 101a -1.3337 1.56
88a -9.4985 102a -1.1401 41.29
88a -9.4985 103a -1.0770 10.04
88a -9.4985 108a -0.2119 3.28
91a -8.5272 107a -0.2819 1.82
91a -8.5272 108a -0.2119 11.62
92a -8.4827 108a -0.2119 12.22
95a -7.2309 116a 0.9179 1.54
99a -6.6812 124a 1.5779 2
100a -6.3487 129a 1.9583 1.81

187 singlet∆E (eV): 7.58Osc. strength : 3.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4985 102a -1.1401 23.92
88a -9.4985 103a -1.0770 11.65
88a -9.4985 107a -0.2819 2.08
88a -9.4985 108a -0.2119 2.49
91a -8.5272 108a -0.2119 4.66
92a -8.4827 108a -0.2119 10.78
95a -7.2309 116a 0.9179 2.9
96a -6.9436 124a 1.5779 1.35
97a -6.8197 123a 1.4788 1.35
99a -6.6812 124a 1.5779 10.88

188 singlet∆E (eV): 7.60Osc. strength : 2.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.2309 117a 0.9431 3.51
95a -7.2309 118a 0.9857 1.61
95a -7.2309 119a 1.0526 8.67
95a -7.2309 121a 1.1337 1.15
96a -6.9436 122a 1.3435 1.26
97a -6.8197 121a 1.1337 1.72
98a -6.7916 118a 0.9857 2.63
98a -6.7916 120a 1.0983 13.01
98a -6.7916 121a 1.1337 7.98
98a -6.7916 122a 1.3435 17.83

189 singlet∆E (eV): 7.60Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4141 115a 0.6763 1.4
94a -7.4141 119a 1.0526 1.35
95a -7.2309 114a 0.5165 1.19
95a -7.2309 115a 0.6763 1.11
95a -7.2309 117a 0.9431 3.95
95a -7.2309 118a 0.9857 3.55
95a -7.2309 119a 1.0526 15.97
95a -7.2309 121a 1.1337 2.5
97a -6.8197 120a 1.0983 1.81
98a -6.7916 118a 0.9857 1.29

190 singlet∆E (eV): 7.61Osc. strength : 7.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.5272 108a -0.2119 2.89
92a -8.4827 108a -0.2119 2.33
93a -7.7214 112a 0.4278 1.45
93a -7.7214 115a 0.6763 3.36
94a -7.4141 117a 0.9431 1.49
95a -7.2309 116a 0.9179 1.59
95a -7.2309 119a 1.0526 2.89
96a -6.9436 119a 1.0526 1.54
96a -6.9436 121a 1.1337 9.17
96a -6.9436 122a 1.3435 2.74

191 singlet∆E (eV): 7.62Osc. strength : 5.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4985 107a -0.2819 5.17
89a -8.9554 105a -0.6614 2.8
90a -8.7324 106a -0.5112 2.75
90a -8.7324 107a -0.2819 2.92
91a -8.5272 108a -0.2119 2.79
92a -8.4827 108a -0.2119 1.31
93a -7.7214 113a 0.4831 7.7
94a -7.4141 112a 0.4278 1.11
94a -7.4141 118a 0.9857 1.19
95a -7.2309 116a 0.9179 2.5

192 singlet∆E (eV): 7.62Osc. strength : 3.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4985 107a -0.2819 1.51
89a -8.9554 105a -0.6614 10.13
89a -8.9554 106a -0.5112 1.58
90a -8.7324 105a -0.6614 3.04
90a -8.7324 106a -0.5112 8.67
90a -8.7324 107a -0.2819 2.7
90a -8.7324 108a -0.2119 1.21
93a -7.7214 113a 0.4831 1.73
94a -7.4141 115a 0.6763 1.74
94a -7.4141 117a 0.9431 1.05

193 singlet∆E (eV): 7.63Osc. strength : 5.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.5272 108a -0.2119 1.13
92a -8.4827 108a -0.2119 1.36
93a -7.7214 113a 0.4831 2.1
95a -7.2309 119a 1.0526 1.21
96a -6.9436 122a 1.3435 2.09
97a -6.8197 122a 1.3435 2.8
97a -6.8197 123a 1.4788 1.22
98a -6.7916 116a 0.9179 4.9
98a -6.7916 117a 0.9431 1.11
98a -6.7916 120a 1.0983 1.06

194 singlet∆E (eV): 7.63Osc. strength : 3.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9554 105a -0.6614 13.95
89a -8.9554 106a -0.5112 2.6
90a -8.7324 105a -0.6614 4.35
90a -8.7324 106a -0.5112 8.97
90a -8.7324 107a -0.2819 2.47
93a -7.7214 112a 0.4278 10.41
93a -7.7214 113a 0.4831 8.32
93a -7.7214 114a 0.5165 2.95
94a -7.4141 114a 0.5165 1.48
94a -7.4141 116a 0.9179 1.62

195 singlet∆E (eV): 7.64Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4985 102a -1.1401 1.63
88a -9.4985 104a -0.7858 3.2
88a -9.4985 107a -0.2819 12.01
88a -9.4985 108a -0.2119 3.87
92a -8.4827 108a -0.2119 1.08
93a -7.7214 112a 0.4278 6.45
93a -7.7214 113a 0.4831 12.8
93a -7.7214 114a 0.5165 3.57
94a -7.4141 116a 0.9179 1.44
95a -7.2309 117a 0.9431 1.02

196 singlet∆E (eV): 7.64Osc. strength : 2.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4985 101a -1.3337 1.65
88a -9.4985 104a -0.7858 4.13
88a -9.4985 107a -0.2819 21.07
88a -9.4985 108a -0.2119 3.79
89a -8.9554 105a -0.6614 6.03
90a -8.7324 105a -0.6614 1.39
90a -8.7324 106a -0.5112 4.34
91a -8.5272 107a -0.2819 1.89
94a -7.4141 116a 0.9179 1.08
95a -7.2309 116a 0.9179 5.17

197 singlet∆E (eV): 7.65Osc. strength : 8.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.7238 101a -1.3337 1.1
88a -9.4985 102a -1.1401 1.14
88a -9.4985 104a -0.7858 1.32
88a -9.4985 107a -0.2819 1.83
88a -9.4985 108a -0.2119 2.77
89a -8.9554 105a -0.6614 1.49
90a -8.7324 106a -0.5112 1.09
91a -8.5272 108a -0.2119 2.47
92a -8.4827 108a -0.2119 2.26
93a -7.7214 112a 0.4278 1.52

198 singlet∆E (eV): 7.66Osc. strength : 3.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.7238 101a -1.3337 1.74
88a -9.4985 104a -0.7858 4.64
88a -9.4985 107a -0.2819 2.55
88a -9.4985 108a -0.2119 12.57
89a -8.9554 105a -0.6614 2.35
90a -8.7324 106a -0.5112 1.38
90a -8.7324 107a -0.2819 1.05
91a -8.5272 108a -0.2119 4.88
92a -8.4827 108a -0.2119 4.92
93a -7.7214 112a 0.4278 2.12

199 singlet∆E (eV): 7.68Osc. strength : 7.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.7238 101a -1.3337 76.78
87a -9.7238 104a -0.7858 1.55
87a -9.7238 107a -0.2819 4.01
88a -9.4985 103a -1.0770 2.41
88a -9.4985 108a -0.2119 2.64
92a -8.4827 108a -0.2119 1.15

200 singlet∆E (eV): 7.70Osc. strength : 3.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4985 101a -1.3337 2.36
88a -9.4985 107a -0.2819 5.67
88a -9.4985 108a -0.2119 7.01
92a -8.4827 110a 0.1032 1.34
93a -7.7214 112a 0.4278 1.04
93a -7.7214 114a 0.5165 1.49
93a -7.7214 115a 0.6763 9.15
94a -7.4141 113a 0.4831 1.04
94a -7.4141 117a 0.9431 2.49
94a -7.4141 118a 0.9857 1.27

Final results

Total Energy -1893.4469462 Eh
Final Single Point Energy -1893.36118895
Nuclear Repulsion 2654.55100298 Eh

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