GENERAL INFO

Title: /Principal_dataset/3j 3j-f_methanol__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328682
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C13H12N6O2S3
Calculation type: Single point
Method: TDDFT ( 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 C20 1.665987
S2 C18 1.665945
N3 C21 1.327759
N3 H28 1.024340
N3 H27 1.008284
N4 H29 1.019492
N4 H30 1.009099
N4 C15 1.332731
O5 C24 1.242538
O6 C14 1.240665
C7 C13 1.511322
C7 H33 1.094351
C7 C11 1.514378
C7 C23 1.509222
C8 S10 1.705367
C8 C9 1.362508
C8 H34 1.080821
C9 C11 1.422783
C9 H35 1.082631
S10 C12 1.704911
C11 C12 1.365735
C12 H36 1.080691
C13 C14 1.413509
C13 C15 1.387002
C14 N16 1.393202
C15 N17 1.369910
N16 C18 1.343632
N16 H32 1.012247
N17 C18 1.351827
N17 H26 1.012002
N19 C21 1.371720
N19 H25 1.012329
N19 C20 1.351322
C20 N22 1.345147
C21 C23 1.385145
N22 C24 1.391028
N22 H31 1.012342
C23 C24 1.413148

Solvation input

CPCM Dielectric -0.06748272Eh

Parameters:
Epsilon 32.6130
Refrac 1.3288
Epsilon function type CPCM

Radii (Å):
S 2.4900
N 1.8900
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2174.94303967 Eh
Nuclear Repulsion 2533.41583098 Eh
Electronic Energy -4708.35887065 Eh
One Electron Energy -8023.36305695 Eh
Two Electron Energy 3315.00418630 Eh
Potential Energy -4342.70966301 Eh
Kinetic Energy 2167.76662333 Eh
Virial Ratio 2.00331051

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.18682 2.15685 -0.02997
y 0.57460 -0.72060 -0.14601
z 2.39877 -2.12657 0.27220
μ [Debye] 0.78880

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 -79.928817 0.00 0 0.0000
1 singlet -79.777538 4.12 33202 301.191 2.38E-04 4.36E-02 -1.93E-02 -9.23E-03 4.86E-02
2 singlet -79.777350 4.12 33243 300.819 1.98E-05 -6.79E-03 5.98E-03 -1.07E-02 1.41E-02
3 singlet -79.772143 4.26 34386 290.820 4.52E-01 2.02 4.57E-01 2.07E-01 2.08
4 singlet -79.763286 4.50 36330 275.260 6.88E-03 6.16E-02 -1.86E-01 -1.54E-01 2.49E-01
5 singlet -79.759540 4.61 37152 269.168 5.59E-02 2.87E-02 -4.93E-01 -5.01E-01 7.04E-01
6 singlet -79.753980 4.76 38372 260.608 1.47E-01 -4.83E-01 6.45E-01 7.83E-01 1.12
7 singlet -79.751350 4.83 38949 256.746 1.21E-01 -2.79E-01 8.10E-01 -5.39E-01 1.01
8 singlet -79.751069 4.84 39011 256.341 6.31E-02 -6.39E-01 -3.28E-01 1.27E-01 7.30E-01
9 singlet -79.747547 4.93 39784 251.360 1.83E-01 -1.13 -4.11E-01 -2.69E-01 1.23
10 singlet -79.745648 4.98 40201 248.754 8.77E-02 -3.37E-01 5.31E-01 5.67E-01 8.47E-01
11 singlet -79.744773 5.01 40393 247.572 1.56E-02 -3.24E-02 -3.06E-01 1.81E-01 3.57E-01
12 singlet -79.743564 5.04 40658 245.956 2.02E-03 -3.40E-02 6.18E-02 1.06E-01 1.28E-01
13 singlet -79.741978 5.08 41006 243.868 1.16E-03 -1.60E-02 -8.30E-02 -4.64E-02 9.64E-02
14 singlet -79.740654 5.12 41297 242.152 5.56E-02 6.18E-01 1.52E-01 1.95E-01 6.65E-01
15 singlet -79.739830 5.14 41478 241.096 8.68E-03 -2.40E-01 -8.17E-02 -6.71E-02 2.62E-01
16 singlet -79.738528 5.18 41764 239.446 2.40E-03 9.49E-02 -9.96E-02 -7.15E-03 1.37E-01
17 singlet -79.737396 5.21 42012 238.030 8.69E-02 7.41E-01 3.57E-01 6.11E-02 8.25E-01
18 singlet -79.735207 5.27 42492 235.339 6.84E-03 -2.00E-01 -6.40E-02 9.45E-02 2.30E-01
19 singlet -79.734667 5.28 42611 234.685 5.31E-02 5.87E-01 2.42E-01 7.91E-02 6.40E-01
20 singlet -79.733398 5.32 42889 233.161 6.85E-02 -6.36E-01 -3.47E-01 -5.83E-03 7.25E-01
21 singlet -79.731329 5.37 43343 230.718 8.47E-03 -1.60E-01 -1.58E-01 -1.16E-01 2.53E-01
22 singlet -79.730791 5.39 43462 230.091 2.44E-02 1.49E-01 -2.99E-01 -2.69E-01 4.29E-01
23 singlet -79.729368 5.43 43774 228.450 2.05E-01 -1.20 -3.00E-01 -2.63E-02 1.24
24 singlet -79.727125 5.49 44266 225.909 3.96E-02 6.65E-02 -3.86E-01 -3.75E-01 5.42E-01
25 singlet -79.727058 5.49 44281 225.834 2.32E-02 3.74E-01 2.53E-02 -1.79E-01 4.15E-01
26 singlet -79.725283 5.54 44670 223.864 4.87E-02 1.04E-01 -3.55E-01 -4.70E-01 5.99E-01
27 singlet -79.722702 5.61 45237 221.061 1.40E-03 3.55E-02 -9.44E-02 -6.55E-03 1.01E-01
28 singlet -79.722578 5.61 45264 220.928 5.87E-03 -5.71E-02 -1.44E-01 -1.36E-01 2.06E-01
29 singlet -79.722194 5.62 45348 220.518 2.77E-02 2.96E-02 -3.33E-01 2.99E-01 4.49E-01
30 singlet -79.721434 5.64 45515 219.710 7.59E-02 6.29E-02 -5.43E-01 5.00E-01 7.40E-01
31 singlet -79.720647 5.66 45688 218.878 1.15E-02 1.13E-01 1.72E-01 -2.01E-01 2.88E-01
32 singlet -79.719648 5.69 45907 217.833 1.23E-02 -1.51E-01 8.87E-02 -2.40E-01 2.98E-01
33 singlet -79.719204 5.70 46004 217.372 2.09E-03 -1.08E-01 -4.93E-02 -2.91E-02 1.22E-01
34 singlet -79.718309 5.73 46201 216.448 4.78E-03 -3.05E-03 -1.27E-01 -1.33E-01 1.84E-01
35 singlet -79.716656 5.77 46564 214.761 2.04E-02 2.60E-01 -2.63E-01 -8.50E-02 3.79E-01
36 singlet -79.716231 5.78 46657 214.332 3.30E-02 4.13E-01 9.78E-02 2.29E-01 4.82E-01
37 singlet -79.716062 5.79 46694 214.162 5.17E-02 4.65E-01 3.10E-01 2.29E-01 6.04E-01
38 singlet -79.715033 5.82 46920 213.131 1.42E-02 2.98E-01 -7.81E-02 -7.11E-02 3.16E-01
39 singlet -79.714205 5.84 47102 212.309 3.93E-02 4.70E-01 2.01E-01 -1.13E-01 5.24E-01
40 singlet -79.713690 5.85 47215 211.800 1.40E-02 4.49E-02 -2.46E-01 -1.87E-01 3.12E-01
41 singlet -79.712688 5.88 47435 210.818 5.88E-03 -1.13E-01 -1.64E-01 3.10E-02 2.02E-01
42 singlet -79.712051 5.90 47574 210.199 4.04E-03 7.49E-02 1.42E-01 4.61E-02 1.67E-01
43 singlet -79.711230 5.92 47755 209.406 1.21E-02 1.31E-01 2.04E-01 1.57E-01 2.89E-01
44 singlet -79.710350 5.94 47948 208.562 2.25E-01 4.13E-01 -9.95E-01 6.23E-01 1.24
45 singlet -79.709686 5.96 48094 207.930 2.58E-02 -2.02E-01 3.50E-01 -1.13E-01 4.20E-01
46 singlet -79.709084 5.98 48226 207.361 4.59E-02 4.42E-01 -3.27E-01 -1.04E-01 5.60E-01
47 singlet -79.708302 6.00 48397 206.625 2.75E-02 -1.34E-01 -1.28E-01 3.90E-01 4.32E-01
48 singlet -79.707518 6.02 48569 205.893 1.40E-03 9.27E-02 2.93E-02 4.23E-03 9.74E-02
49 singlet -79.707310 6.03 48615 205.700 7.67E-03 9.36E-02 -2.06E-01 -2.30E-02 2.28E-01
50 singlet -79.706071 6.06 48887 204.556 5.92E-02 -7.69E-02 4.04E-01 -4.79E-01 6.31E-01
51 singlet -79.705550 6.08 49001 204.079 4.74E-03 -1.60E-01 5.52E-02 -5.51E-02 1.78E-01
52 singlet -79.703259 6.14 49504 202.006 9.85E-03 -1.75E-01 1.29E-01 1.34E-01 2.55E-01
53 singlet -79.702436 6.16 49685 201.271 1.42E-02 -3.65E-02 1.05E-01 2.86E-01 3.07E-01
54 singlet -79.702160 6.17 49745 201.026 7.38E-04 -3.50E-02 -9.39E-04 6.04E-02 6.99E-02
55 singlet -79.701250 6.19 49945 200.222 1.29E-02 -1.46E-01 1.80E-01 1.77E-01 2.92E-01
56 singlet -79.700546 6.21 50099 199.605 5.65E-03 -7.80E-02 -1.43E-01 1.02E-01 1.92E-01
57 singlet -79.700369 6.22 50138 199.451 1.35E-02 4.69E-02 -1.91E-01 -2.23E-01 2.98E-01
58 singlet -79.699970 6.23 50226 199.102 1.26E-02 -4.05E-02 -2.58E-01 1.19E-01 2.87E-01
59 singlet -79.699640 6.24 50298 198.815 5.81E-03 -5.64E-02 -1.25E-01 -1.38E-01 1.95E-01
60 singlet -79.699150 6.25 50406 198.392 4.39E-03 1.21E-01 2.00E-02 1.16E-01 1.69E-01
61 singlet -79.698803 6.26 50482 198.092 7.75E-03 2.02E-01 9.30E-02 -3.08E-02 2.24E-01
62 singlet -79.698726 6.26 50499 198.026 1.28E-02 -4.12E-02 2.77E-01 -7.11E-02 2.89E-01
63 singlet -79.698127 6.28 50630 197.512 8.11E-03 -8.96E-02 -1.45E-01 -1.53E-01 2.29E-01
64 singlet -79.697847 6.28 50692 197.272 9.36E-03 1.84E-01 -1.00E-01 -1.29E-01 2.46E-01
65 singlet -79.697637 6.29 50738 197.093 3.90E-03 1.44E-03 -3.30E-02 -1.55E-01 1.59E-01
66 singlet -79.696526 6.32 50982 196.151 1.45E-02 -1.32E-01 -2.61E-01 -9.18E-02 3.07E-01
67 singlet -79.696227 6.33 51047 195.899 6.39E-03 -2.09E-02 -1.43E-01 -1.42E-01 2.03E-01
68 singlet -79.695367 6.35 51236 195.177 1.85E-04 9.05E-03 -1.93E-02 2.71E-02 3.44E-02
69 singlet -79.695274 6.35 51257 195.099 7.74E-03 2.00E-01 -7.61E-02 -6.10E-02 2.23E-01
70 singlet -79.694907 6.36 51337 194.793 3.47E-03 7.30E-02 4.77E-02 1.21E-01 1.49E-01
71 singlet -79.694570 6.37 51411 194.513 3.66E-03 -8.58E-02 7.60E-02 1.01E-01 1.53E-01
72 singlet -79.693389 6.41 51670 193.537 3.03E-03 -2.69E-02 -1.36E-01 5.36E-03 1.39E-01
73 singlet -79.693284 6.41 51693 193.450 2.12E-03 1.76E-02 2.92E-02 1.11E-01 1.16E-01
74 singlet -79.693034 6.42 51748 193.246 4.03E-03 2.82E-02 -3.64E-02 1.53E-01 1.60E-01
75 singlet -79.692268 6.44 51916 192.620 5.69E-03 -6.68E-03 4.42E-02 1.84E-01 1.89E-01
76 singlet -79.691826 6.45 52013 192.261 1.24E-02 6.47E-02 2.36E-01 1.36E-01 2.80E-01
77 singlet -79.691507 6.46 52083 192.002 2.81E-03 2.31E-02 -1.24E-01 -4.23E-02 1.33E-01
78 singlet -79.690950 6.47 52206 191.552 8.66E-03 1.95E-01 -3.26E-02 1.23E-01 2.33E-01
79 singlet -79.689674 6.51 52486 190.531 3.51E-05 1.14E-02 -8.21E-03 -4.76E-03 1.48E-02
80 singlet -79.689146 6.52 52601 190.111 2.05E-03 1.12E-01 9.70E-03 1.29E-02 1.13E-01
81 singlet -79.688604 6.54 52720 189.682 1.92E-02 2.11E-01 -2.69E-01 5.20E-02 3.46E-01
82 singlet -79.687656 6.56 52929 188.936 1.11E-02 -2.47E-02 2.43E-01 -9.59E-02 2.63E-01
83 singlet -79.686569 6.59 53167 188.088 5.69E-03 -2.33E-02 1.86E-01 -8.99E-04 1.87E-01
84 singlet -79.685336 6.63 53438 187.136 1.26E-02 -1.39E-01 -2.32E-01 -6.56E-02 2.78E-01
85 singlet -79.684252 6.65 53676 186.306 3.49E-02 -7.14E-02 3.96E-01 -2.27E-01 4.62E-01
86 singlet -79.683656 6.67 53806 185.853 2.79E-03 -3.74E-03 -1.28E-01 2.40E-02 1.30E-01
87 singlet -79.683484 6.68 53844 185.723 1.13E-01 1.33E-01 7.34E-01 -3.67E-01 8.31E-01
88 singlet -79.682878 6.69 53977 185.265 3.67E-02 -2.64E-01 -1.71E-01 3.52E-01 4.73E-01
89 singlet -79.682363 6.71 54090 184.878 1.19E-02 -1.90E-01 7.44E-02 1.75E-01 2.69E-01
90 singlet -79.682124 6.71 54143 184.699 1.25E-01 2.81E-01 7.62E-01 -3.20E-01 8.73E-01
91 singlet -79.681846 6.72 54204 184.491 1.11E-02 3.55E-02 -1.98E-01 1.64E-01 2.60E-01
92 singlet -79.681525 6.73 54274 184.252 2.36E-02 3.10E-01 1.63E-01 -1.42E-01 3.78E-01
93 singlet -79.680899 6.75 54411 183.787 2.52E-01 4.28E-01 8.97E-01 -7.34E-01 1.23
94 singlet -79.680379 6.76 54526 183.402 5.15E-02 5.19E-01 3.32E-03 -2.01E-01 5.57E-01
95 singlet -79.680035 6.77 54601 183.149 6.57E-03 -9.39E-02 8.44E-02 -1.53E-01 1.99E-01
96 singlet -79.679900 6.77 54631 183.049 7.86E-02 -3.36E-01 9.79E-02 -5.92E-01 6.88E-01
97 singlet -79.679568 6.78 54704 182.805 3.27E-02 1.31E-01 1.87E-01 -3.80E-01 4.43E-01
98 singlet -79.679132 6.79 54799 182.486 8.00E-02 9.75E-02 5.04E-01 -4.65E-01 6.93E-01
99 singlet -79.678591 6.81 54918 182.092 2.68E-01 4.10E-01 -8.51E-01 8.46E-01 1.26
100 singlet -79.677919 6.83 55065 181.604 2.38E-02 2.79E-01 1.71E-01 1.87E-01 3.77E-01
101 singlet -79.677684 6.83 55117 181.434 3.12E-03 1.22E-01 3.27E-02 -5.17E-02 1.36E-01
102 singlet -79.677448 6.84 55169 181.264 9.24E-03 1.42E-01 8.77E-03 1.86E-01 2.34E-01
103 singlet -79.677287 6.84 55204 181.147 2.26E-03 -6.66E-02 3.82E-02 8.71E-02 1.16E-01
104 singlet -79.677054 6.85 55255 180.979 2.47E-03 4.84E-02 1.10E-01 -1.53E-02 1.21E-01
105 singlet -79.676905 6.85 55288 180.872 3.87E-02 -2.95E-02 -3.69E-01 3.05E-01 4.80E-01
106 singlet -79.676650 6.86 55344 180.689 2.77E-02 -2.51E-01 -2.89E-01 1.33E-01 4.06E-01
107 singlet -79.676402 6.87 55399 180.512 2.55E-02 -1.63E-01 2.85E-01 -2.09E-01 3.89E-01
108 singlet -79.675713 6.89 55550 180.021 5.42E-02 -4.00E-01 3.16E-01 -2.46E-01 5.66E-01
109 singlet -79.675251 6.90 55651 179.693 1.03E-02 -1.97E-01 5.99E-02 -1.36E-01 2.47E-01
110 singlet -79.674985 6.91 55709 179.505 3.22E-03 4.26E-02 7.91E-02 1.04E-01 1.38E-01
111 singlet -79.674523 6.92 55811 179.178 4.41E-03 1.31E-01 -6.55E-02 6.67E-02 1.61E-01
112 singlet -79.674147 6.93 55893 178.914 2.05E-01 -2.84E-01 5.86E-01 -8.85E-01 1.09
113 singlet -79.673888 6.94 55950 178.732 1.59E-02 -1.16E-01 2.57E-01 -1.17E-01 3.06E-01
114 singlet -79.673632 6.94 56006 178.553 3.37E-02 5.15E-02 1.62E-02 4.41E-01 4.45E-01
115 singlet -79.673298 6.95 56080 178.320 6.48E-02 -1.85E-01 4.67E-01 -3.57E-01 6.17E-01
116 singlet -79.672722 6.97 56206 177.919 1.75E-02 1.98E-02 -1.66E-01 2.72E-01 3.20E-01
117 singlet -79.672463 6.98 56263 177.739 1.95E-02 4.64E-02 -3.04E-01 1.39E-01 3.37E-01
118 singlet -79.671932 6.99 56379 177.371 3.84E-02 8.00E-02 -4.08E-01 2.25E-01 4.73E-01
119 singlet -79.671517 7.00 56471 177.085 5.66E-03 8.36E-02 -1.21E-01 1.06E-01 1.81E-01
120 singlet -79.670397 7.03 56716 176.318 4.89E-02 -1.57E-01 4.54E-01 2.28E-01 5.32E-01
121 singlet -79.670348 7.03 56727 176.284 6.02E-02 2.76E-01 -4.71E-01 -2.25E-01 5.91E-01
122 singlet -79.669983 7.04 56807 176.036 8.82E-03 -1.36E-01 -1.71E-01 5.73E-02 2.26E-01
123 singlet -79.669151 7.07 56990 175.472 3.85E-03 -3.39E-02 -8.21E-02 -1.19E-01 1.49E-01
124 singlet -79.669061 7.07 57010 175.410 8.38E-03 1.26E-01 9.48E-02 -1.53E-01 2.20E-01
125 singlet -79.668234 7.09 57191 174.854 8.50E-04 -1.88E-02 -4.08E-03 6.72E-02 6.99E-02
126 singlet -79.667994 7.10 57244 174.693 8.29E-02 1.24E-01 -6.48E-01 -2.01E-01 6.90E-01
127 singlet -79.667607 7.11 57329 174.435 8.27E-03 -1.19E-01 1.75E-01 -5.05E-02 2.17E-01
128 singlet -79.666911 7.13 57482 173.971 1.40E-02 -9.00E-02 2.32E-01 1.33E-01 2.83E-01
129 singlet -79.666479 7.14 57576 173.685 2.12E-03 4.74E-03 -1.09E-01 -8.97E-03 1.10E-01
130 singlet -79.666196 7.15 57638 173.497 2.64E-03 3.56E-02 -6.76E-02 9.61E-02 1.22E-01
131 singlet -79.666110 7.15 57657 173.441 3.20E-02 -2.87E-02 -3.89E-01 -1.74E-01 4.27E-01
132 singlet -79.665661 7.16 57756 173.144 2.94E-02 -2.27E-01 -3.08E-01 1.44E-01 4.09E-01
133 singlet -79.665423 7.17 57808 172.988 1.00E-02 3.61E-02 -9.25E-02 2.17E-01 2.39E-01
134 singlet -79.665214 7.17 57854 172.851 1.81E-03 -9.46E-02 -2.60E-02 2.65E-02 1.01E-01
135 singlet -79.664490 7.19 58013 172.378 1.79E-02 3.24E-02 2.30E-01 2.18E-01 3.19E-01
136 singlet -79.664080 7.20 58103 172.111 1.14E-02 -1.61E-01 -1.19E-01 -1.55E-01 2.54E-01
137 singlet -79.663794 7.21 58166 171.925 1.91E-02 3.65E-02 -3.26E-01 2.09E-02 3.29E-01
138 singlet -79.663295 7.23 58275 171.602 4.67E-03 1.40E-01 -7.95E-02 -2.04E-02 1.62E-01
139 singlet -79.662766 7.24 58391 171.260 2.81E-02 -1.34E-01 3.73E-01 3.13E-02 3.98E-01
140 singlet -79.662226 7.25 58510 170.914 1.29E-01 -4.44E-01 -6.98E-01 -2.04E-01 8.52E-01
141 singlet -79.661484 7.27 58673 170.439 3.84E-02 -3.40E-01 3.14E-01 2.14E-02 4.64E-01
142 singlet -79.661207 7.28 58733 170.262 4.27E-02 -2.33E-01 4.30E-01 1.16E-02 4.89E-01
143 singlet -79.660913 7.29 58798 170.076 9.77E-04 -5.17E-03 6.19E-02 -4.00E-02 7.39E-02
144 singlet -79.660767 7.29 58830 169.983 2.16E-02 1.40E-01 -3.18E-01 1.31E-02 3.48E-01
145 singlet -79.660691 7.30 58847 169.935 9.99E-04 -1.23E-02 -5.73E-02 -4.64E-02 7.47E-02
146 singlet -79.660435 7.30 58903 169.773 1.93E-02 1.30E-02 -1.77E-01 -2.76E-01 3.29E-01
147 singlet -79.660140 7.31 58968 169.587 3.55E-03 9.71E-03 1.35E-01 3.69E-02 1.40E-01
148 singlet -79.659871 7.32 59027 169.417 3.83E-03 5.88E-02 1.12E-01 7.31E-02 1.46E-01
149 singlet -79.659786 7.32 59045 169.363 3.03E-02 2.25E-01 -3.08E-01 -1.51E-01 4.11E-01
150 singlet -79.659511 7.33 59106 169.191 1.34E-02 -2.90E-02 -2.46E-01 1.15E-01 2.73E-01
151 singlet -79.659193 7.34 59175 168.991 3.47E-03 -7.51E-02 -5.72E-02 -1.02E-01 1.38E-01
152 singlet -79.659131 7.34 59189 168.952 4.89E-03 -1.31E-01 6.28E-02 7.74E-02 1.64E-01
153 singlet -79.658575 7.35 59311 168.604 3.97E-02 -4.42E-01 -7.92E-02 -1.34E-01 4.69E-01
154 singlet -79.658060 7.37 59424 168.283 4.68E-02 -1.80E-01 4.43E-01 1.73E-01 5.09E-01
155 singlet -79.657711 7.38 59501 168.067 9.36E-03 1.03E-01 1.65E-01 -1.17E-01 2.27E-01
156 singlet -79.657500 7.38 59547 167.936 8.97E-03 -1.67E-01 1.21E-01 8.21E-02 2.22E-01
157 singlet -79.657264 7.39 59599 167.790 7.38E-03 4.78E-02 -1.81E-01 -7.42E-02 2.01E-01
158 singlet -79.657152 7.39 59623 167.722 7.72E-03 -9.29E-02 -9.42E-03 1.84E-01 2.06E-01
159 singlet -79.656766 7.40 59708 167.483 2.44E-02 -2.66E-01 -1.89E-01 -1.67E-01 3.67E-01
160 singlet -79.656454 7.41 59777 167.291 1.80E-02 1.11E-01 2.80E-01 9.13E-02 3.15E-01
161 singlet -79.656178 7.42 59837 167.122 1.42E-02 2.03E-01 -1.06E-02 1.91E-01 2.79E-01
162 singlet -79.655679 7.43 59947 166.816 4.17E-02 8.88E-02 4.70E-01 2.13E-02 4.78E-01
163 singlet -79.655454 7.44 59996 166.680 2.41E-02 -2.84E-01 2.08E-01 8.92E-02 3.63E-01
164 singlet -79.655200 7.45 60052 166.524 2.02E-02 -3.09E-02 -3.30E-01 3.26E-02 3.33E-01
165 singlet -79.655016 7.45 60092 166.413 2.00E-02 1.56E-01 -2.60E-01 -1.32E-01 3.31E-01
166 singlet -79.654143 7.47 60284 165.884 1.96E-03 6.66E-02 8.00E-03 -7.89E-02 1.03E-01
167 singlet -79.654017 7.48 60311 165.808 5.80E-02 1.96E-01 4.66E-01 2.47E-01 5.63E-01
168 singlet -79.653683 7.49 60385 165.607 2.40E-02 1.06E-01 -3.40E-01 -6.03E-02 3.61E-01
169 singlet -79.653286 7.50 60472 165.368 9.48E-03 -1.94E-01 1.16E-01 1.53E-02 2.27E-01
170 singlet -79.652978 7.51 60539 165.184 2.16E-02 3.13E-01 1.40E-01 -1.75E-02 3.43E-01
171 singlet -79.652718 7.51 60597 165.028 8.11E-04 6.48E-02 1.14E-02 8.68E-03 6.64E-02
172 singlet -79.652406 7.52 60665 164.842 2.31E-02 2.69E-01 -2.23E-01 -5.43E-02 3.54E-01
173 singlet -79.651596 7.54 60843 164.360 8.19E-03 1.41E-01 -9.30E-02 1.25E-01 2.10E-01
174 singlet -79.650704 7.57 61038 163.833 1.10E-02 1.50E-01 -1.82E-01 -5.68E-02 2.43E-01
175 singlet -79.650636 7.57 61053 163.793 1.45E-02 2.03E-01 -1.32E-01 -1.39E-01 2.80E-01
176 singlet -79.650346 7.58 61117 163.622 7.87E-04 -1.82E-03 -6.14E-02 -2.15E-02 6.51E-02
177 singlet -79.650329 7.58 61121 163.612 3.14E-03 4.50E-02 1.22E-01 2.17E-03 1.30E-01
178 singlet -79.649432 7.60 61318 163.087 1.42E-02 2.29E-01 1.44E-01 5.60E-02 2.76E-01
179 singlet -79.649306 7.61 61345 163.013 5.62E-03 -1.12E-01 -1.28E-01 -3.14E-02 1.73E-01
180 singlet -79.649145 7.61 61381 162.919 8.17E-03 -1.99E-01 -6.17E-02 -9.93E-03 2.09E-01
181 singlet -79.648536 7.63 61514 162.565 2.22E-03 5.66E-03 -9.04E-02 -6.10E-02 1.09E-01
182 singlet -79.648305 7.63 61565 162.431 2.79E-02 -3.76E-01 -6.72E-02 -5.56E-02 3.86E-01
183 singlet -79.648058 7.64 61619 162.289 7.71E-03 1.62E-01 1.12E-01 4.60E-02 2.03E-01
184 singlet -79.647695 7.65 61699 162.079 1.34E-02 -1.35E-01 2.30E-01 -9.70E-03 2.67E-01
185 singlet -79.646994 7.67 61853 161.676 3.21E-03 3.89E-02 3.51E-02 1.19E-01 1.30E-01
186 singlet -79.646841 7.67 61886 161.588 4.56E-03 1.19E-01 -7.36E-02 -6.83E-02 1.55E-01
187 singlet -79.646050 7.69 62060 161.136 4.69E-03 -5.27E-03 -1.08E-01 -1.14E-01 1.57E-01
188 singlet -79.645770 7.70 62121 160.977 3.85E-03 -7.50E-02 8.89E-02 -8.31E-02 1.43E-01
189 singlet -79.645521 7.71 62176 160.836 1.97E-02 1.11E-01 3.02E-01 2.29E-02 3.22E-01
190 singlet -79.645066 7.72 62276 160.578 2.46E-03 9.86E-02 -5.59E-02 -1.17E-02 1.14E-01
191 singlet -79.644410 7.74 62420 160.207 1.15E-02 -1.35E-01 1.98E-01 5.63E-02 2.46E-01
192 singlet -79.644118 7.75 62484 160.043 8.11E-03 -1.42E-01 1.06E-01 -1.04E-01 2.06E-01
193 singlet -79.643852 7.75 62542 159.893 1.42E-02 -2.61E-01 -6.62E-02 -4.32E-02 2.73E-01
194 singlet -79.643247 7.77 62675 159.554 9.25E-03 1.27E-01 1.52E-01 9.57E-02 2.20E-01
195 singlet -79.642833 7.78 62766 159.324 1.01E-02 1.19E-01 1.91E-01 4.58E-02 2.30E-01
196 singlet -79.642659 7.79 62804 159.227 4.66E-02 3.58E-01 3.31E-01 -7.68E-02 4.94E-01
197 singlet -79.642315 7.80 62880 159.035 3.28E-03 1.31E-02 1.27E-01 -2.90E-02 1.31E-01
198 singlet -79.642153 7.80 62915 158.945 7.75E-03 2.83E-02 2.42E-02 1.98E-01 2.01E-01
199 singlet -79.641340 7.82 63094 158.496 1.22E-02 2.59E-02 2.46E-01 -5.00E-02 2.53E-01
200 singlet -79.641037 7.83 63160 158.329 7.81E-03 1.18E-01 1.45E-01 -7.43E-02 2.01E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.12Osc. strength : 2.38E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7610 98a -1.1098 11.34
93a -6.7610 99a -0.9035 9.19
94a -6.7059 99a -0.9035 17.07
94a -6.7059 100a -0.7455 1.24
95a -6.6925 98a -1.1098 45.21
95a -6.6925 99a -0.9035 8.75
96a -6.5005 98a -1.1098 3.55

2 singlet∆E (eV): 4.12Osc. strength : 1.98E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7610 98a -1.1098 4.45
94a -6.7059 98a -1.1098 50
94a -6.7059 99a -0.9035 18.72
94a -6.7059 100a -0.7455 1.19
95a -6.6925 99a -0.9035 20.45
95a -6.6925 100a -0.7455 1.43
96a -6.5005 99a -0.9035 1.12

3 singlet∆E (eV): 4.26Osc. strength : 4.52E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.1284 98a -1.1098 96.55

4 singlet∆E (eV): 4.50Osc. strength : 6.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.5005 98a -1.1098 1.27
97a -6.1284 99a -0.9035 26.28
97a -6.1284 100a -0.7455 67.38

5 singlet∆E (eV): 4.61Osc. strength : 5.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.5005 98a -1.1098 1.92
97a -6.1284 99a -0.9035 67.15
97a -6.1284 100a -0.7455 27.12

6 singlet∆E (eV): 4.76Osc. strength : 1.47E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7610 98a -1.1098 6.27
96a -6.5005 98a -1.1098 83.92
96a -6.5005 100a -0.7455 1.13
97a -6.1284 99a -0.9035 2.61

7 singlet∆E (eV): 4.83Osc. strength : 1.21E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 98a -1.1098 2.18
88a -8.3776 99a -0.9035 1.49
90a -7.4181 100a -0.7455 1.95
91a -7.2198 101a -0.4840 1.09
96a -6.5005 98a -1.1098 1.78
96a -6.5005 99a -0.9035 4.98
96a -6.5005 100a -0.7455 30.07
97a -6.1284 101a -0.4840 50.22

8 singlet∆E (eV): 4.84Osc. strength : 6.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.6925 100a -0.7455 1.12
96a -6.5005 99a -0.9035 34.45
96a -6.5005 100a -0.7455 27.67
97a -6.1284 101a -0.4840 31.44

9 singlet∆E (eV): 4.93Osc. strength : 1.83E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7610 98a -1.1098 3.85
95a -6.6925 99a -0.9035 2.11
95a -6.6925 100a -0.7455 1.25
96a -6.5005 98a -1.1098 1.28
96a -6.5005 99a -0.9035 50.13
96a -6.5005 100a -0.7455 27.57
96a -6.5005 101a -0.4840 2.32
97a -6.1284 101a -0.4840 4.81

10 singlet∆E (eV): 4.98Osc. strength : 8.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 98a -1.1098 1.04
93a -6.7610 98a -1.1098 54.06
94a -6.7059 98a -1.1098 10.12
95a -6.6925 98a -1.1098 20.72
95a -6.6925 100a -0.7455 1.16
96a -6.5005 98a -1.1098 2.08
96a -6.5005 99a -0.9035 2.3
96a -6.5005 100a -0.7455 1.7

11 singlet∆E (eV): 5.01Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7610 98a -1.1098 1.36
93a -6.7610 100a -0.7455 1.53
94a -6.7059 100a -0.7455 3.12
95a -6.6925 99a -0.9035 1.65
95a -6.6925 100a -0.7455 12.11
96a -6.5005 101a -0.4840 1.95
97a -6.1284 101a -0.4840 2.48
97a -6.1284 102a -0.3099 68.61

12 singlet∆E (eV): 5.04Osc. strength : 2.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7610 99a -0.9035 2.12
94a -6.7059 99a -0.9035 2.87
94a -6.7059 100a -0.7455 13.1
95a -6.6925 99a -0.9035 5.33
95a -6.6925 100a -0.7455 30.7
95a -6.6925 101a -0.4840 4.97
96a -6.5005 99a -0.9035 1.54
96a -6.5005 100a -0.7455 4.04
96a -6.5005 101a -0.4840 4.08
97a -6.1284 102a -0.3099 24.64

13 singlet∆E (eV): 5.08Osc. strength : 1.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.7059 99a -0.9035 2.42
94a -6.7059 100a -0.7455 30.52
94a -6.7059 101a -0.4840 16.11
94a -6.7059 102a -0.3099 1.81
95a -6.6925 99a -0.9035 3.6
95a -6.6925 100a -0.7455 19.5
95a -6.6925 101a -0.4840 1.64
96a -6.5005 101a -0.4840 17.76

14 singlet∆E (eV): 5.12Osc. strength : 5.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7610 99a -0.9035 34.3
93a -6.7610 100a -0.7455 40.86
93a -6.7610 101a -0.4840 1.22
94a -6.7059 99a -0.9035 3.34
94a -6.7059 101a -0.4840 1.52
95a -6.6925 99a -0.9035 3.62
95a -6.6925 100a -0.7455 5.09
95a -6.6925 101a -0.4840 4.97

15 singlet∆E (eV): 5.14Osc. strength : 8.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2198 100a -0.7455 2.62
92a -7.0693 100a -0.7455 1.95
93a -6.7610 100a -0.7455 1.63
94a -6.7059 99a -0.9035 3.8
94a -6.7059 100a -0.7455 14.83
94a -6.7059 101a -0.4840 1.63
95a -6.6925 101a -0.4840 9.37
96a -6.5005 100a -0.7455 1.31
96a -6.5005 101a -0.4840 54.08
96a -6.5005 102a -0.3099 1.98

16 singlet∆E (eV): 5.18Osc. strength : 2.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7610 100a -0.7455 3.94
96a -6.5005 104a 0.0945 2.98
97a -6.1284 103a -0.1408 84.75

17 singlet∆E (eV): 5.21Osc. strength : 8.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.0693 98a -1.1098 2.48
92a -7.0693 100a -0.7455 1.93
93a -6.7610 99a -0.9035 15.45
93a -6.7610 100a -0.7455 34.72
93a -6.7610 101a -0.4840 1.51
94a -6.7059 99a -0.9035 6.88
94a -6.7059 100a -0.7455 3.25
95a -6.6925 98a -1.1098 1.23
95a -6.6925 99a -0.9035 17.2
95a -6.6925 100a -0.7455 3.21

18 singlet∆E (eV): 5.27Osc. strength : 6.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.7059 98a -1.1098 32.34
94a -6.7059 99a -0.9035 39.31
94a -6.7059 100a -0.7455 2.86
95a -6.6925 98a -1.1098 10.97
95a -6.6925 99a -0.9035 9.6

19 singlet∆E (eV): 5.28Osc. strength : 5.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.0693 98a -1.1098 31.64
93a -6.7610 98a -1.1098 11.81
93a -6.7610 99a -0.9035 12.16
93a -6.7610 100a -0.7455 1.33
94a -6.7059 98a -1.1098 4.37
94a -6.7059 99a -0.9035 1.8
95a -6.6925 98a -1.1098 10.34
95a -6.6925 99a -0.9035 20.64
95a -6.6925 100a -0.7455 1.22

20 singlet∆E (eV): 5.32Osc. strength : 6.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 99a -0.9035 1.61
92a -7.0693 98a -1.1098 54.95
93a -6.7610 98a -1.1098 3.26
93a -6.7610 99a -0.9035 20.19
93a -6.7610 100a -0.7455 2.3
94a -6.7059 99a -0.9035 1.4
95a -6.6925 98a -1.1098 6.85
95a -6.6925 99a -0.9035 3.76

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2198 98a -1.1098 1.01
91a -7.2198 100a -0.7455 2.32
92a -7.0693 100a -0.7455 4.99
92a -7.0693 101a -0.4840 1.06
93a -6.7610 101a -0.4840 42.56
93a -6.7610 102a -0.3099 1.85
94a -6.7059 100a -0.7455 1.74
94a -6.7059 101a -0.4840 8.28
95a -6.6925 100a -0.7455 1.88
95a -6.6925 101a -0.4840 16.02

22 singlet∆E (eV): 5.39Osc. strength : 2.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7610 101a -0.4840 2.62
93a -6.7610 102a -0.3099 1.34
93a -6.7610 103a -0.1408 1.88
95a -6.6925 103a -0.1408 1.94
96a -6.5005 102a -0.3099 4.54
96a -6.5005 103a -0.1408 20.11
97a -6.1284 104a 0.0945 56.49

23 singlet∆E (eV): 5.43Osc. strength : 2.05E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 99a -0.9035 5.77
91a -7.2198 98a -1.1098 84.24
92a -7.0693 98a -1.1098 1.46

24 singlet∆E (eV): 5.49Osc. strength : 3.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 98a -1.1098 13.15
91a -7.2198 99a -0.9035 1.81
91a -7.2198 100a -0.7455 2.31
92a -7.0693 98a -1.1098 2.33
92a -7.0693 99a -0.9035 64.7
92a -7.0693 100a -0.7455 6.22
95a -6.6925 101a -0.4840 2

25 singlet∆E (eV): 5.49Osc. strength : 2.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 98a -1.1098 1.68
90a -7.4181 102a -0.3099 2.9
92a -7.0693 100a -0.7455 1.91
93a -6.7610 102a -0.3099 4.02
94a -6.7059 102a -0.3099 1.01
95a -6.6925 102a -0.3099 4.23
96a -6.5005 101a -0.4840 3.44
96a -6.5005 102a -0.3099 67.95
96a -6.5005 103a -0.1408 2.84
97a -6.1284 104a 0.0945 3.41

26 singlet∆E (eV): 5.54Osc. strength : 4.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 98a -1.1098 23.91
91a -7.2198 99a -0.9035 21.12
91a -7.2198 100a -0.7455 2.07
92a -7.0693 100a -0.7455 40.1
94a -6.7059 101a -0.4840 1.32
96a -6.5005 102a -0.3099 3.27

27 singlet∆E (eV): 5.61Osc. strength : 1.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 98a -1.1098 9.69
91a -7.2198 99a -0.9035 11.52
91a -7.2198 100a -0.7455 1.46
92a -7.0693 99a -0.9035 18.91
92a -7.0693 100a -0.7455 24.7
93a -6.7610 100a -0.7455 2.29
94a -6.7059 100a -0.7455 5.46
94a -6.7059 101a -0.4840 5.78
94a -6.7059 104a 0.0945 1.03
95a -6.6925 101a -0.4840 12.52

28 singlet∆E (eV): 5.61Osc. strength : 5.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 98a -1.1098 4.28
91a -7.2198 99a -0.9035 5.64
92a -7.0693 99a -0.9035 5.46
92a -7.0693 100a -0.7455 9.16
94a -6.7059 100a -0.7455 15.86
94a -6.7059 101a -0.4840 30.62
94a -6.7059 102a -0.3099 1.16
94a -6.7059 104a 0.0945 2.57
95a -6.6925 100a -0.7455 1.57
95a -6.6925 101a -0.4840 10.49

29 singlet∆E (eV): 5.62Osc. strength : 2.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7610 101a -0.4840 2.67
93a -6.7610 103a -0.1408 2.71
93a -6.7610 104a 0.0945 4.91
94a -6.7059 100a -0.7455 2.09
94a -6.7059 101a -0.4840 14.27
94a -6.7059 103a -0.1408 2.7
94a -6.7059 104a 0.0945 4.5
95a -6.6925 100a -0.7455 3.02
95a -6.6925 102a -0.3099 4.3
95a -6.6925 103a -0.1408 23.81

30 singlet∆E (eV): 5.64Osc. strength : 7.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7610 101a -0.4840 2.03
93a -6.7610 103a -0.1408 1.56
94a -6.7059 100a -0.7455 1.29
94a -6.7059 102a -0.3099 3.56
94a -6.7059 103a -0.1408 38.26
94a -6.7059 104a 0.0945 19.57
94a -6.7059 105a 0.2953 2.48
94a -6.7059 106a 0.3463 1.61
94a -6.7059 108a 0.6555 1.45
95a -6.6925 101a -0.4840 3.57

31 singlet∆E (eV): 5.66Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.0693 100a -0.7455 1.35
93a -6.7610 100a -0.7455 4.13
93a -6.7610 101a -0.4840 30.54
94a -6.7059 101a -0.4840 10.64
94a -6.7059 103a -0.1408 3.62
95a -6.6925 100a -0.7455 10.56
95a -6.6925 101a -0.4840 20.18
95a -6.6925 103a -0.1408 1.09
95a -6.6925 104a 0.0945 2.08
96a -6.5005 103a -0.1408 5.04

32 singlet∆E (eV): 5.69Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7610 102a -0.3099 3.95
93a -6.7610 103a -0.1408 11.47
93a -6.7610 104a 0.0945 1.28
94a -6.7059 104a 0.0945 2.46
95a -6.6925 103a -0.1408 7.09
95a -6.6925 104a 0.0945 4.86
96a -6.5005 103a -0.1408 27.13
96a -6.5005 105a 0.2953 1.21
96a -6.5005 106a 0.3463 1.5
97a -6.1284 104a 0.0945 9.93

33 singlet∆E (eV): 5.70Osc. strength : 2.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 98a -1.1098 18.62
91a -7.2198 99a -0.9035 26.88
91a -7.2198 100a -0.7455 32
92a -7.0693 99a -0.9035 2.39
93a -6.7610 101a -0.4840 2.47
95a -6.6925 101a -0.4840 1.48
96a -6.5005 103a -0.1408 1.25
97a -6.1284 105a 0.2953 1.38
97a -6.1284 106a 0.3463 1.34

34 singlet∆E (eV): 5.73Osc. strength : 4.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 98a -1.1098 1.22
91a -7.2198 99a -0.9035 2.51
93a -6.7610 103a -0.1408 3.87
96a -6.5005 103a -0.1408 7.02
96a -6.5005 108a 0.6555 1.04
97a -6.1284 105a 0.2953 35.3
97a -6.1284 106a 0.3463 37.05

35 singlet∆E (eV): 5.77Osc. strength : 2.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 98a -1.1098 15.62
90a -7.4181 99a -0.9035 1.71
91a -7.2198 99a -0.9035 20.01
91a -7.2198 100a -0.7455 32.68
92a -7.0693 101a -0.4840 2.91
93a -6.7610 102a -0.3099 1.4
97a -6.1284 105a 0.2953 7.55
97a -6.1284 106a 0.3463 1.7

36 singlet∆E (eV): 5.78Osc. strength : 3.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 98a -1.1098 3.75
90a -7.4181 99a -0.9035 2.42
91a -7.2198 99a -0.9035 3.96
91a -7.2198 100a -0.7455 10.91
91a -7.2198 103a -0.1408 1.41
92a -7.0693 103a -0.1408 2.18
93a -6.7610 102a -0.3099 1
95a -6.6925 102a -0.3099 3.63
95a -6.6925 104a 0.0945 1.37
96a -6.5005 103a -0.1408 4.07

37 singlet∆E (eV): 5.79Osc. strength : 5.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 99a -0.9035 3.5
91a -7.2198 100a -0.7455 1.56
91a -7.2198 101a -0.4840 1.11
92a -7.0693 101a -0.4840 22.79
92a -7.0693 102a -0.3099 6.5
93a -6.7610 102a -0.3099 8.15
94a -6.7059 102a -0.3099 5.44
95a -6.6925 102a -0.3099 20.59
96a -6.5005 102a -0.3099 4.06
96a -6.5005 104a 0.0945 2.73

38 singlet∆E (eV): 5.82Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.3276 100a -0.7455 2.55
91a -7.2198 100a -0.7455 1.7
91a -7.2198 101a -0.4840 4.3
92a -7.0693 101a -0.4840 51.63
92a -7.0693 102a -0.3099 4.47
93a -6.7610 101a -0.4840 1.09
93a -6.7610 102a -0.3099 3.07
94a -6.7059 102a -0.3099 2.4
95a -6.6925 101a -0.4840 2.46
95a -6.6925 102a -0.3099 11.31

39 singlet∆E (eV): 5.84Osc. strength : 3.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 99a -0.9035 75.1
91a -7.2198 98a -1.1098 6.55
91a -7.2198 101a -0.4840 1.44
92a -7.0693 98a -1.1098 1.26
96a -6.5005 104a 0.0945 3.54
97a -6.1284 105a 0.2953 1.39
97a -6.1284 106a 0.3463 1.38

40 singlet∆E (eV): 5.85Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2198 102a -0.3099 1.1
92a -7.0693 102a -0.3099 4.82
93a -6.7610 102a -0.3099 1.21
93a -6.7610 103a -0.1408 24.16
93a -6.7610 105a 0.2953 1.6
93a -6.7610 106a 0.3463 2.36
94a -6.7059 103a -0.1408 4.65
95a -6.6925 103a -0.1408 12.38
96a -6.5005 103a -0.1408 3.7
96a -6.5005 104a 0.0945 6.45

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2198 103a -0.1408 2.56
92a -7.0693 103a -0.1408 1.04
93a -6.7610 103a -0.1408 5.25
93a -6.7610 107a 0.5283 1.34
95a -6.6925 103a -0.1408 1.24
95a -6.6925 104a 0.0945 1.77
96a -6.5005 103a -0.1408 1.33
96a -6.5005 104a 0.0945 29.89
96a -6.5005 107a 0.5283 2.11
97a -6.1284 104a 0.0945 1.19

42 singlet∆E (eV): 5.90Osc. strength : 4.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.0693 102a -0.3099 2.65
93a -6.7610 102a -0.3099 1.71
94a -6.7059 101a -0.4840 3.12
94a -6.7059 102a -0.3099 52.62
94a -6.7059 103a -0.1408 1.93
95a -6.6925 102a -0.3099 31.24
95a -6.6925 103a -0.1408 1.4

43 singlet∆E (eV): 5.92Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.3276 100a -0.7455 1.59
90a -7.4181 100a -0.7455 1.1
91a -7.2198 102a -0.3099 1.3
92a -7.0693 102a -0.3099 8.58
93a -6.7610 101a -0.4840 1.11
93a -6.7610 102a -0.3099 34.39
94a -6.7059 102a -0.3099 24.28
94a -6.7059 103a -0.1408 1.21
95a -6.6925 102a -0.3099 15.38
95a -6.6925 103a -0.1408 1.25

44 singlet∆E (eV): 5.94Osc. strength : 2.25E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 98a -1.1098 4.66
87a -8.4113 99a -0.9035 2.39
87a -8.4113 100a -0.7455 1.12
88a -8.3776 99a -0.9035 3.24
89a -8.3276 98a -1.1098 5.68
89a -8.3276 100a -0.7455 4.54
89a -8.3276 101a -0.4840 2.34
90a -7.4181 100a -0.7455 54.68
91a -7.2198 101a -0.4840 1.17
92a -7.0693 102a -0.3099 7.15

45 singlet∆E (eV): 5.96Osc. strength : 2.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.3276 100a -0.7455 1.16
91a -7.2198 102a -0.3099 1.37
92a -7.0693 102a -0.3099 8.7
92a -7.0693 103a -0.1408 1.44
93a -6.7610 102a -0.3099 7.31
93a -6.7610 104a 0.0945 6.57
93a -6.7610 105a 0.2953 1.6
93a -6.7610 107a 0.5283 7.13
94a -6.7059 104a 0.0945 1.28
94a -6.7059 107a 0.5283 1.17

46 singlet∆E (eV): 5.98Osc. strength : 4.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4113 100a -0.7455 2.49
89a -8.3276 98a -1.1098 4.53
89a -8.3276 100a -0.7455 13.13
89a -8.3276 101a -0.4840 8.4
89a -8.3276 102a -0.3099 1.15
92a -7.0693 101a -0.4840 1.21
92a -7.0693 102a -0.3099 7.13
93a -6.7610 102a -0.3099 11.29
93a -6.7610 103a -0.1408 6.12
93a -6.7610 104a 0.0945 3.14

47 singlet∆E (eV): 6.00Osc. strength : 2.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 98a -1.1098 1.69
87a -8.4113 100a -0.7455 4.48
88a -8.3776 100a -0.7455 1.6
89a -8.3276 98a -1.1098 4.79
89a -8.3276 100a -0.7455 12.99
89a -8.3276 101a -0.4840 10.89
89a -8.3276 102a -0.3099 1.37
90a -7.4181 100a -0.7455 16.34
91a -7.2198 100a -0.7455 1.04
92a -7.0693 101a -0.4840 1.69

48 singlet∆E (eV): 6.02Osc. strength : 1.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4113 98a -1.1098 6.16
87a -8.4113 100a -0.7455 25.21
87a -8.4113 101a -0.4840 10.22
88a -8.3776 98a -1.1098 3.29
88a -8.3776 100a -0.7455 9.8
88a -8.3776 101a -0.4840 3.6
89a -8.3276 98a -1.1098 1.77
89a -8.3276 100a -0.7455 9.17
89a -8.3276 101a -0.4840 2.29
92a -7.0693 101a -0.4840 2.47

49 singlet∆E (eV): 6.03Osc. strength : 7.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4113 98a -1.1098 1.06
87a -8.4113 100a -0.7455 3.32
87a -8.4113 101a -0.4840 1.55
88a -8.3776 100a -0.7455 1.18
89a -8.3276 100a -0.7455 1.89
90a -7.4181 100a -0.7455 4.48
91a -7.2198 101a -0.4840 3.03
92a -7.0693 101a -0.4840 1.3
92a -7.0693 102a -0.3099 3.3
93a -6.7610 102a -0.3099 1.07

50 singlet∆E (eV): 6.06Osc. strength : 5.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 98a -1.1098 3.12
88a -8.3776 99a -0.9035 1.45
89a -8.3276 100a -0.7455 1.05
90a -7.4181 100a -0.7455 2.55
91a -7.2198 101a -0.4840 72.03
91a -7.2198 102a -0.3099 1.55
92a -7.0693 101a -0.4840 3.53
96a -6.5005 106a 0.3463 1.27
97a -6.1284 107a 0.5283 2.96
97a -6.1284 108a 0.6555 1.1

51 singlet∆E (eV): 6.08Osc. strength : 4.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 103a -0.1408 1.7
91a -7.2198 101a -0.4840 2.37
92a -7.0693 102a -0.3099 4.84
93a -6.7610 105a 0.2953 1.69
96a -6.5005 104a 0.0945 8.93
96a -6.5005 105a 0.2953 1.48
96a -6.5005 106a 0.3463 22.73
97a -6.1284 107a 0.5283 2.67
97a -6.1284 108a 0.6555 23.67
97a -6.1284 109a 0.7758 9.99

52 singlet∆E (eV): 6.14Osc. strength : 9.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 101a -0.4840 1.54
90a -7.4181 103a -0.1408 2.92
91a -7.2198 104a 0.0945 2.11
92a -7.0693 103a -0.1408 2.21
92a -7.0693 104a 0.0945 1.54
93a -6.7610 104a 0.0945 3.51
93a -6.7610 105a 0.2953 2.62
93a -6.7610 106a 0.3463 3.39
94a -6.7059 103a -0.1408 1.08
94a -6.7059 104a 0.0945 1.85

53 singlet∆E (eV): 6.16Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.3776 98a -1.1098 1.83
90a -7.4181 101a -0.4840 17.53
90a -7.4181 103a -0.1408 2.11
91a -7.2198 104a 0.0945 1.27
92a -7.0693 103a -0.1408 8
92a -7.0693 105a 0.2953 2.08
93a -6.7610 103a -0.1408 4.46
93a -6.7610 104a 0.0945 1.32
94a -6.7059 103a -0.1408 1.22
95a -6.6925 104a 0.0945 1.29

54 singlet∆E (eV): 6.17Osc. strength : 7.38E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 99a -0.9035 1.61
87a -8.4113 98a -1.1098 3.44
88a -8.3776 98a -1.1098 4.66
90a -7.4181 101a -0.4840 54.23
90a -7.4181 102a -0.3099 1.69
91a -7.2198 100a -0.7455 1.91
93a -6.7610 103a -0.1408 1.51
96a -6.5005 105a 0.2953 1.77
96a -6.5005 106a 0.3463 3.75
96a -6.5005 107a 0.5283 2.08

55 singlet∆E (eV): 6.19Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 103a -0.1408 3.07
91a -7.2198 103a -0.1408 1.33
91a -7.2198 104a 0.0945 1.39
91a -7.2198 105a 0.2953 1.03
92a -7.0693 102a -0.3099 2.29
92a -7.0693 103a -0.1408 37.22
92a -7.0693 104a 0.0945 1.27
92a -7.0693 105a 0.2953 1.85
92a -7.0693 106a 0.3463 1.26
92a -7.0693 107a 0.5283 2.14

56 singlet∆E (eV): 6.21Osc. strength : 5.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 98a -1.1098 1.17
87a -8.4113 98a -1.1098 1.88
87a -8.4113 99a -0.9035 3.68
87a -8.4113 100a -0.7455 1.69
88a -8.3776 99a -0.9035 1.35
89a -8.3276 98a -1.1098 40.04
89a -8.3276 99a -0.9035 22.57
89a -8.3276 100a -0.7455 3
89a -8.3276 101a -0.4840 5.23
92a -7.0693 103a -0.1408 1.15

57 singlet∆E (eV): 6.22Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4113 98a -1.1098 1.09
89a -8.3276 99a -0.9035 1.61
91a -7.2198 102a -0.3099 1.41
91a -7.2198 103a -0.1408 2.23
92a -7.0693 103a -0.1408 6.07
92a -7.0693 105a 0.2953 1.52
93a -6.7610 105a 0.2953 2.35
93a -6.7610 107a 0.5283 1.19
94a -6.7059 103a -0.1408 1.59
94a -6.7059 104a 0.0945 10.68

58 singlet∆E (eV): 6.23Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2198 102a -0.3099 3.84
91a -7.2198 103a -0.1408 2.51
92a -7.0693 102a -0.3099 1.35
92a -7.0693 103a -0.1408 2.07
93a -6.7610 103a -0.1408 2.27
94a -6.7059 103a -0.1408 26.99
94a -6.7059 104a 0.0945 14.99
94a -6.7059 108a 0.6555 3.72
94a -6.7059 109a 0.7758 1.58
95a -6.6925 103a -0.1408 2.88

59 singlet∆E (eV): 6.24Osc. strength : 5.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.3276 98a -1.1098 2.64
91a -7.2198 102a -0.3099 7.61
92a -7.0693 102a -0.3099 2.83
92a -7.0693 103a -0.1408 1.1
93a -6.7610 103a -0.1408 5.83
94a -6.7059 103a -0.1408 2.26
94a -6.7059 104a 0.0945 8.37
95a -6.6925 103a -0.1408 4.04
95a -6.6925 104a 0.0945 1.17
95a -6.6925 108a 0.6555 3.26

60 singlet∆E (eV): 6.25Osc. strength : 4.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2198 102a -0.3099 21.84
91a -7.2198 103a -0.1408 1.05
92a -7.0693 102a -0.3099 6.46
92a -7.0693 103a -0.1408 4.34
93a -6.7610 103a -0.1408 6.35
94a -6.7059 103a -0.1408 3.2
94a -6.7059 106a 0.3463 1.02
95a -6.6925 103a -0.1408 3.55
95a -6.6925 104a 0.0945 11.11
95a -6.6925 105a 0.2953 1.03

61 singlet∆E (eV): 6.26Osc. strength : 7.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4113 98a -1.1098 15.63
87a -8.4113 99a -0.9035 5.75
87a -8.4113 100a -0.7455 1.66
87a -8.4113 101a -0.4840 1.37
88a -8.3776 98a -1.1098 11.33
88a -8.3776 99a -0.9035 3.89
89a -8.3276 99a -0.9035 5.85
90a -7.4181 103a -0.1408 1.56
91a -7.2198 103a -0.1408 1.64
91a -7.2198 104a 0.0945 1.25

62 singlet∆E (eV): 6.26Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4113 98a -1.1098 1.05
89a -8.3276 98a -1.1098 1.37
89a -8.3276 99a -0.9035 2
91a -7.2198 102a -0.3099 1.67
91a -7.2198 103a -0.1408 1.88
92a -7.0693 102a -0.3099 1.45
92a -7.0693 103a -0.1408 1.12
93a -6.7610 103a -0.1408 5.95
93a -6.7610 104a 0.0945 10.51
93a -6.7610 105a 0.2953 2.79

63 singlet∆E (eV): 6.28Osc. strength : 8.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4113 98a -1.1098 10.28
87a -8.4113 99a -0.9035 6.01
87a -8.4113 100a -0.7455 2.19
87a -8.4113 101a -0.4840 1.11
88a -8.3776 98a -1.1098 9.53
88a -8.3776 99a -0.9035 3.06
89a -8.3276 98a -1.1098 3.39
89a -8.3276 99a -0.9035 1.96
91a -7.2198 102a -0.3099 8.65
91a -7.2198 103a -0.1408 1.56

64 singlet∆E (eV): 6.28Osc. strength : 9.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2198 102a -0.3099 26.09
91a -7.2198 103a -0.1408 4.09
93a -6.7610 104a 0.0945 3.82
96a -6.5005 105a 0.2953 5.39
96a -6.5005 106a 0.3463 5.98
96a -6.5005 110a 0.8275 2.2
96a -6.5005 112a 0.9545 1.15
97a -6.1284 108a 0.6555 4.63
97a -6.1284 109a 0.7758 4.2
97a -6.1284 110a 0.8275 1.26

65 singlet∆E (eV): 6.29Osc. strength : 3.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2198 107a 0.5283 1.38
92a -7.0693 103a -0.1408 1.51
92a -7.0693 104a 0.0945 1.31
92a -7.0693 107a 0.5283 4.99
93a -6.7610 104a 0.0945 21.79
93a -6.7610 105a 0.2953 1.02
93a -6.7610 106a 0.3463 1.52
94a -6.7059 104a 0.0945 2.46
94a -6.7059 105a 0.2953 1.51
95a -6.6925 104a 0.0945 2.6

66 singlet∆E (eV): 6.32Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 102a -0.3099 6.33
90a -7.4181 103a -0.1408 9.76
90a -7.4181 104a 0.0945 1.14
91a -7.2198 102a -0.3099 2.28
91a -7.2198 103a -0.1408 4.78
91a -7.2198 104a 0.0945 6.25
92a -7.0693 104a 0.0945 1.87
92a -7.0693 107a 0.5283 1.97
93a -6.7610 104a 0.0945 2.59
93a -6.7610 106a 0.3463 3.58

67 singlet∆E (eV): 6.33Osc. strength : 6.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 102a -0.3099 5.58
90a -7.4181 103a -0.1408 3.3
90a -7.4181 104a 0.0945 1.35
91a -7.2198 102a -0.3099 4.17
91a -7.2198 103a -0.1408 11.01
91a -7.2198 107a 0.5283 1.33
92a -7.0693 103a -0.1408 2.44
92a -7.0693 104a 0.0945 6.19
92a -7.0693 105a 0.2953 2.05
92a -7.0693 106a 0.3463 1.07

68 singlet∆E (eV): 6.35Osc. strength : 1.85E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.3776 98a -1.1098 1.07
91a -7.2198 103a -0.1408 1.27
91a -7.2198 104a 0.0945 1.49
91a -7.2198 105a 0.2953 1.07
91a -7.2198 107a 0.5283 4.12
92a -7.0693 104a 0.0945 6.77
92a -7.0693 105a 0.2953 1.66
92a -7.0693 106a 0.3463 2.78
92a -7.0693 107a 0.5283 13.92
92a -7.0693 114a 1.0745 1.05

69 singlet∆E (eV): 6.35Osc. strength : 7.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 103a -0.1408 1.34
90a -7.4181 104a 0.0945 3.4
91a -7.2198 103a -0.1408 25.05
92a -7.0693 103a -0.1408 3.76
92a -7.0693 104a 0.0945 3.97
92a -7.0693 107a 0.5283 2.91
93a -6.7610 104a 0.0945 6.43
94a -6.7059 105a 0.2953 8.11
94a -6.7059 106a 0.3463 1.1
94a -6.7059 108a 0.6555 3.15

70 singlet∆E (eV): 6.36Osc. strength : 3.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 102a -0.3099 2.36
93a -6.7610 104a 0.0945 3.65
93a -6.7610 106a 0.3463 1.5
93a -6.7610 108a 0.6555 1.06
94a -6.7059 104a 0.0945 1.83
94a -6.7059 107a 0.5283 1.27
94a -6.7059 108a 0.6555 6.82
94a -6.7059 110a 0.8275 1.16
94a -6.7059 111a 0.9437 2.15
94a -6.7059 112a 0.9545 2.71

71 singlet∆E (eV): 6.37Osc. strength : 3.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 102a -0.3099 3.85
93a -6.7610 104a 0.0945 4.33
93a -6.7610 110a 0.8275 2.15
93a -6.7610 111a 0.9437 1
94a -6.7059 104a 0.0945 5.34
94a -6.7059 105a 0.2953 8.7
94a -6.7059 106a 0.3463 2.62
94a -6.7059 110a 0.8275 4.04
94a -6.7059 112a 0.9545 4.32
95a -6.6925 103a -0.1408 1.28

72 singlet∆E (eV): 6.41Osc. strength : 3.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 102a -0.3099 12.55
93a -6.7610 104a 0.0945 3.11
93a -6.7610 110a 0.8275 1.79
93a -6.7610 111a 0.9437 2.12
93a -6.7610 112a 0.9545 2.29
93a -6.7610 114a 1.0745 2.04
94a -6.7059 105a 0.2953 3.39
94a -6.7059 107a 0.5283 1.23
94a -6.7059 111a 0.9437 1.46
94a -6.7059 114a 1.0745 1.02

73 singlet∆E (eV): 6.41Osc. strength : 2.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.3776 98a -1.1098 3.15
90a -7.4181 101a -0.4840 4.03
90a -7.4181 102a -0.3099 48.52
90a -7.4181 103a -0.1408 5.92
91a -7.2198 104a 0.0945 1.36
92a -7.0693 104a 0.0945 1.68
93a -6.7610 102a -0.3099 1.24
94a -6.7059 109a 0.7758 1.05
94a -6.7059 111a 0.9437 1.11
95a -6.6925 105a 0.2953 3.95

74 singlet∆E (eV): 6.42Osc. strength : 4.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4113 98a -1.1098 2.63
88a -8.3776 98a -1.1098 5.97
90a -7.4181 101a -0.4840 1.76
91a -7.2198 104a 0.0945 1.11
92a -7.0693 105a 0.2953 1.55
92a -7.0693 107a 0.5283 1.63
93a -6.7610 105a 0.2953 1.22
93a -6.7610 107a 0.5283 1.39
94a -6.7059 105a 0.2953 7.01
94a -6.7059 106a 0.3463 4.03

75 singlet∆E (eV): 6.44Osc. strength : 5.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4113 98a -1.1098 1.93
88a -8.3776 98a -1.1098 5.1
90a -7.4181 101a -0.4840 1.37
90a -7.4181 102a -0.3099 1.78
90a -7.4181 103a -0.1408 4.79
91a -7.2198 104a 0.0945 3.13
92a -7.0693 105a 0.2953 1.77
92a -7.0693 107a 0.5283 1.93
93a -6.7610 106a 0.3463 8.09
93a -6.7610 107a 0.5283 1.79

76 singlet∆E (eV): 6.45Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.3776 98a -1.1098 1.07
91a -7.2198 102a -0.3099 1.4
91a -7.2198 103a -0.1408 2.82
93a -6.7610 105a 0.2953 45.99
93a -6.7610 106a 0.3463 15.83
93a -6.7610 107a 0.5283 3.12
93a -6.7610 110a 0.8275 1.07
94a -6.7059 112a 0.9545 1.04
95a -6.6925 106a 0.3463 1.66
95a -6.6925 107a 0.5283 1.44

77 singlet∆E (eV): 6.46Osc. strength : 2.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 99a -0.9035 1.48
87a -8.4113 98a -1.1098 8.22
88a -8.3776 98a -1.1098 22.37
89a -8.3276 99a -0.9035 1.68
90a -7.4181 101a -0.4840 5.14
90a -7.4181 102a -0.3099 5.08
93a -6.7610 106a 0.3463 4.23
93a -6.7610 107a 0.5283 1.32
95a -6.6925 106a 0.3463 5.27
95a -6.6925 107a 0.5283 2.46

78 singlet∆E (eV): 6.47Osc. strength : 8.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.0693 103a -0.1408 1.15
93a -6.7610 105a 0.2953 4.23
93a -6.7610 106a 0.3463 5.09
94a -6.7059 105a 0.2953 5.85
94a -6.7059 106a 0.3463 1.65
95a -6.6925 106a 0.3463 4.41
96a -6.5005 105a 0.2953 3.54
96a -6.5005 106a 0.3463 3.58
96a -6.5005 111a 0.9437 1.36
96a -6.5005 113a 1.0096 1.56

79 singlet∆E (eV): 6.51Osc. strength : 3.51E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7610 107a 0.5283 1.38
94a -6.7059 104a 0.0945 3.69
94a -6.7059 105a 0.2953 13.46
94a -6.7059 106a 0.3463 16.62
94a -6.7059 108a 0.6555 1.19
94a -6.7059 112a 0.9545 5.38
94a -6.7059 114a 1.0745 1.61
95a -6.6925 105a 0.2953 11.18
95a -6.6925 106a 0.3463 24.93
95a -6.6925 109a 0.7758 1.59

80 singlet∆E (eV): 6.52Osc. strength : 2.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7610 104a 0.0945 1.1
93a -6.7610 105a 0.2953 2.46
93a -6.7610 106a 0.3463 13.47
93a -6.7610 107a 0.5283 9.82
94a -6.7059 105a 0.2953 5.99
94a -6.7059 106a 0.3463 18.95
95a -6.6925 104a 0.0945 2.38
95a -6.6925 106a 0.3463 3.77
95a -6.6925 107a 0.5283 2.77
95a -6.6925 109a 0.7758 1.49

81 singlet∆E (eV): 6.54Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4113 98a -1.1098 1.06
88a -8.3776 98a -1.1098 4.23
90a -7.4181 101a -0.4840 1.1
91a -7.2198 103a -0.1408 1.7
92a -7.0693 104a 0.0945 1.59
92a -7.0693 107a 0.5283 1.23
93a -6.7610 106a 0.3463 8.89
93a -6.7610 107a 0.5283 1.18
94a -6.7059 107a 0.5283 2.7
95a -6.6925 106a 0.3463 4.13

82 singlet∆E (eV): 6.56Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.3776 98a -1.1098 1.5
90a -7.4181 103a -0.1408 4.19
92a -7.0693 104a 0.0945 5.46
93a -6.7610 106a 0.3463 1.6
93a -6.7610 107a 0.5283 2.89
93a -6.7610 108a 0.6555 1.08
93a -6.7610 109a 0.7758 1
96a -6.5005 107a 0.5283 1.13
96a -6.5005 108a 0.6555 47.76
96a -6.5005 109a 0.7758 2.65

83 singlet∆E (eV): 6.59Osc. strength : 5.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 103a -0.1408 1.19
91a -7.2198 105a 0.2953 1.98
91a -7.2198 106a 0.3463 1.08
92a -7.0693 104a 0.0945 3.99
92a -7.0693 106a 0.3463 3.87
93a -6.7610 107a 0.5283 4.89
93a -6.7610 108a 0.6555 3.24
94a -6.7059 107a 0.5283 1.05
95a -6.6925 107a 0.5283 2.15
95a -6.6925 108a 0.6555 1.49

84 singlet∆E (eV): 6.63Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 103a -0.1408 5.25
91a -7.2198 103a -0.1408 2.72
91a -7.2198 104a 0.0945 5.32
91a -7.2198 105a 0.2953 3.25
91a -7.2198 106a 0.3463 3.29
92a -7.0693 103a -0.1408 4.26
92a -7.0693 104a 0.0945 18.44
92a -7.0693 105a 0.2953 16.61
92a -7.0693 106a 0.3463 8.62
92a -7.0693 110a 0.8275 1.98

85 singlet∆E (eV): 6.65Osc. strength : 3.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 98a -1.1098 1.06
89a -8.3276 99a -0.9035 1.7
90a -7.4181 103a -0.1408 4.75
91a -7.2198 104a 0.0945 1.18
92a -7.0693 104a 0.0945 14.13
93a -6.7610 107a 0.5283 1.48
96a -6.5005 107a 0.5283 3.65
96a -6.5005 111a 0.9437 1.58
96a -6.5005 113a 1.0096 1.36
97a -6.1284 110a 0.8275 1.09

86 singlet∆E (eV): 6.67Osc. strength : 2.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4113 98a -1.1098 15.07
87a -8.4113 99a -0.9035 3.59
87a -8.4113 101a -0.4840 1.45
89a -8.3276 98a -1.1098 17.53
89a -8.3276 99a -0.9035 50.58
89a -8.3276 101a -0.4840 3.55
92a -7.0693 104a 0.0945 1.2

87 singlet∆E (eV): 6.68Osc. strength : 1.13E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 98a -1.1098 1.64
88a -8.3776 99a -0.9035 2.24
89a -8.3276 99a -0.9035 1.44
90a -7.4181 103a -0.1408 10.01
91a -7.2198 103a -0.1408 2.6
91a -7.2198 104a 0.0945 1.59
91a -7.2198 105a 0.2953 1.24
92a -7.0693 103a -0.1408 3.97
92a -7.0693 104a 0.0945 2.18
92a -7.0693 105a 0.2953 10.47

88 singlet∆E (eV): 6.69Osc. strength : 3.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.3776 99a -0.9035 1.41
91a -7.2198 103a -0.1408 1.97
91a -7.2198 107a 0.5283 1.1
92a -7.0693 103a -0.1408 2.16
92a -7.0693 104a 0.0945 11.05
92a -7.0693 105a 0.2953 5.95
92a -7.0693 107a 0.5283 7.65
92a -7.0693 114a 1.0745 1.7
93a -6.7610 108a 0.6555 1.87
93a -6.7610 110a 0.8275 2.7

89 singlet∆E (eV): 6.71Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 103a -0.1408 2.39
92a -7.0693 105a 0.2953 1.2
92a -7.0693 106a 0.3463 5.74
93a -6.7610 105a 0.2953 5.63
93a -6.7610 107a 0.5283 4.9
93a -6.7610 108a 0.6555 2.32
93a -6.7610 113a 1.0096 1.14
95a -6.6925 105a 0.2953 3.5
95a -6.6925 107a 0.5283 2.69
95a -6.6925 108a 0.6555 1.61

90 singlet∆E (eV): 6.71Osc. strength : 1.25E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 98a -1.1098 2.81
87a -8.4113 99a -0.9035 4.21
88a -8.3776 99a -0.9035 1.25
88a -8.3776 100a -0.7455 1.33
92a -7.0693 104a 0.0945 3.41
92a -7.0693 106a 0.3463 3.38
93a -6.7610 105a 0.2953 3.48
93a -6.7610 106a 0.3463 1.19
94a -6.7059 105a 0.2953 1.3
94a -6.7059 106a 0.3463 1.64

91 singlet∆E (eV): 6.72Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4113 98a -1.1098 10.48
87a -8.4113 99a -0.9035 32.08
87a -8.4113 101a -0.4840 2.46
88a -8.3776 98a -1.1098 2.37
88a -8.3776 99a -0.9035 14.04
88a -8.3776 101a -0.4840 1.2
89a -8.3276 98a -1.1098 3.93
89a -8.3276 99a -0.9035 1.25
89a -8.3276 101a -0.4840 1.7
92a -7.0693 105a 0.2953 6.9

92 singlet∆E (eV): 6.73Osc. strength : 2.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4113 98a -1.1098 4.21
87a -8.4113 99a -0.9035 12.82
88a -8.3776 99a -0.9035 4.66
89a -8.3276 98a -1.1098 2.02
91a -7.2198 106a 0.3463 1.04
92a -7.0693 105a 0.2953 17.86
92a -7.0693 106a 0.3463 27.38
92a -7.0693 110a 0.8275 1.77
96a -6.5005 108a 0.6555 1.73
96a -6.5005 109a 0.7758 4.2

93 singlet∆E (eV): 6.75Osc. strength : 2.52E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 98a -1.1098 3.94
87a -8.4113 99a -0.9035 4.24
87a -8.4113 100a -0.7455 1.83
88a -8.3776 99a -0.9035 6
88a -8.3776 100a -0.7455 5.11
90a -7.4181 100a -0.7455 1.35
90a -7.4181 103a -0.1408 4.62
91a -7.2198 104a 0.0945 3.99
93a -6.7610 105a 0.2953 2.51
93a -6.7610 107a 0.5283 9.67

94 singlet∆E (eV): 6.76Osc. strength : 5.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4113 100a -0.7455 1.46
88a -8.3776 99a -0.9035 1.66
88a -8.3776 100a -0.7455 5.79
92a -7.0693 107a 0.5283 1.4
93a -6.7610 106a 0.3463 1.03
93a -6.7610 107a 0.5283 6.91
93a -6.7610 108a 0.6555 1.4
93a -6.7610 109a 0.7758 2.33
93a -6.7610 111a 0.9437 2.77
94a -6.7059 105a 0.2953 1.83

95 singlet∆E (eV): 6.77Osc. strength : 6.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 98a -1.1098 1.15
88a -8.3776 100a -0.7455 1.03
90a -7.4181 103a -0.1408 15.02
91a -7.2198 103a -0.1408 1.42
91a -7.2198 104a 0.0945 34.44
91a -7.2198 106a 0.3463 1.03
92a -7.0693 105a 0.2953 1.25
93a -6.7610 107a 0.5283 1.96
94a -6.7059 108a 0.6555 2
96a -6.5005 109a 0.7758 11.85

96 singlet∆E (eV): 6.77Osc. strength : 7.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 98a -1.1098 3.7
88a -8.3776 100a -0.7455 3.85
90a -7.4181 106a 0.3463 1.64
91a -7.2198 104a 0.0945 4.56
93a -6.7610 108a 0.6555 10.45
93a -6.7610 111a 0.9437 3.16
94a -6.7059 105a 0.2953 1.83
94a -6.7059 109a 0.7758 4.13
95a -6.6925 108a 0.6555 14.67
95a -6.6925 111a 0.9437 4.08

97 singlet∆E (eV): 6.78Osc. strength : 3.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4113 100a -0.7455 1.39
88a -8.3776 99a -0.9035 3.62
88a -8.3776 100a -0.7455 3.99
90a -7.4181 104a 0.0945 1.39
93a -6.7610 110a 0.8275 1.26
94a -6.7059 104a 0.0945 1.28
94a -6.7059 105a 0.2953 4.47
94a -6.7059 106a 0.3463 3.6
94a -6.7059 107a 0.5283 7.36
94a -6.7059 108a 0.6555 20.73

98 singlet∆E (eV): 6.79Osc. strength : 8.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 98a -1.1098 2.1
87a -8.4113 99a -0.9035 1.25
88a -8.3776 99a -0.9035 3.25
88a -8.3776 100a -0.7455 1.6
90a -7.4181 104a 0.0945 5.22
91a -7.2198 103a -0.1408 2.68
91a -7.2198 104a 0.0945 3.31
91a -7.2198 105a 0.2953 2.59
92a -7.0693 105a 0.2953 1.31
93a -6.7610 108a 0.6555 1.05

99 singlet∆E (eV): 6.81Osc. strength : 2.68E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 98a -1.1098 36.65
88a -8.3776 99a -0.9035 3.53
88a -8.3776 100a -0.7455 10.39
89a -8.3276 101a -0.4840 2.45
90a -7.4181 100a -0.7455 1.5
91a -7.2198 106a 0.3463 1.32
95a -6.6925 108a 0.6555 1.73
96a -6.5005 110a 0.8275 1.74
96a -6.5005 111a 0.9437 7.27
96a -6.5005 112a 0.9545 1.27

100 singlet∆E (eV): 6.83Osc. strength : 2.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 98a -1.1098 1.06
88a -8.3776 99a -0.9035 1.99
88a -8.3776 100a -0.7455 1.32
90a -7.4181 103a -0.1408 1.47
90a -7.4181 104a 0.0945 19.75
91a -7.2198 103a -0.1408 2.33
91a -7.2198 104a 0.0945 2.01
91a -7.2198 106a 0.3463 6.36
92a -7.0693 103a -0.1408 1.09
93a -6.7610 110a 0.8275 2.66

101 singlet∆E (eV): 6.83Osc. strength : 3.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 98a -1.1098 1.6
90a -7.4181 104a 0.0945 5.71
91a -7.2198 104a 0.0945 3.3
91a -7.2198 105a 0.2953 4.28
91a -7.2198 107a 0.5283 1.68
91a -7.2198 112a 0.9545 1.6
92a -7.0693 112a 0.9545 1.06
93a -6.7610 112a 0.9545 2.65
94a -6.7059 107a 0.5283 3.31
95a -6.6925 108a 0.6555 1.74

102 singlet∆E (eV): 6.84Osc. strength : 9.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2198 105a 0.2953 4.15
91a -7.2198 106a 0.3463 4.09
93a -6.7610 106a 0.3463 1.19
93a -6.7610 107a 0.5283 2.45
93a -6.7610 108a 0.6555 2.1
93a -6.7610 110a 0.8275 1.46
93a -6.7610 111a 0.9437 3.03
94a -6.7059 108a 0.6555 1.04
95a -6.6925 104a 0.0945 1.1
95a -6.6925 108a 0.6555 7.39

103 singlet∆E (eV): 6.84Osc. strength : 2.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 98a -1.1098 2.24
88a -8.3776 99a -0.9035 2.91
90a -7.4181 104a 0.0945 7.2
91a -7.2198 105a 0.2953 1.57
91a -7.2198 106a 0.3463 1.59
93a -6.7610 107a 0.5283 1.57
94a -6.7059 104a 0.0945 1.25
94a -6.7059 105a 0.2953 1.58
94a -6.7059 107a 0.5283 18.32
94a -6.7059 109a 0.7758 16.51

104 singlet∆E (eV): 6.85Osc. strength : 2.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 98a -1.1098 1.05
91a -7.2198 104a 0.0945 1.21
91a -7.2198 105a 0.2953 2.93
93a -6.7610 107a 0.5283 1.85
93a -6.7610 108a 0.6555 2.69
93a -6.7610 110a 0.8275 1.03
94a -6.7059 104a 0.0945 1.11
94a -6.7059 107a 0.5283 33.11
94a -6.7059 108a 0.6555 6.67
94a -6.7059 109a 0.7758 4.35

105 singlet∆E (eV): 6.85Osc. strength : 3.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 98a -1.1098 1.34
90a -7.4181 104a 0.0945 2.32
90a -7.4181 105a 0.2953 1.05
91a -7.2198 104a 0.0945 1.1
93a -6.7610 104a 0.0945 1.21
93a -6.7610 107a 0.5283 2.04
93a -6.7610 108a 0.6555 5.32
93a -6.7610 109a 0.7758 1.71
94a -6.7059 107a 0.5283 2.88
94a -6.7059 108a 0.6555 6.06

106 singlet∆E (eV): 6.86Osc. strength : 2.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 98a -1.1098 2.73
91a -7.2198 106a 0.3463 1.41
93a -6.7610 106a 0.3463 2.49
93a -6.7610 108a 0.6555 7.84
93a -6.7610 109a 0.7758 2.76
93a -6.7610 111a 0.9437 1.56
94a -6.7059 107a 0.5283 1.42
94a -6.7059 108a 0.6555 3.48
94a -6.7059 110a 0.8275 1.53
94a -6.7059 112a 0.9545 1.07

107 singlet∆E (eV): 6.87Osc. strength : 2.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 99a -0.9035 1.29
90a -7.4181 108a 0.6555 1.64
91a -7.2198 105a 0.2953 22.51
91a -7.2198 106a 0.3463 14.3
92a -7.0693 110a 0.8275 1.14
93a -6.7610 108a 0.6555 1.66
93a -6.7610 109a 0.7758 2.65
93a -6.7610 111a 0.9437 1.94
94a -6.7059 109a 0.7758 8.81
94a -6.7059 110a 0.8275 1.11

108 singlet∆E (eV): 6.89Osc. strength : 5.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 98a -1.1098 6.78
87a -8.4113 99a -0.9035 2.34
88a -8.3776 99a -0.9035 9.49
88a -8.3776 100a -0.7455 13.56
89a -8.3276 100a -0.7455 3.11
89a -8.3276 101a -0.4840 4.89
90a -7.4181 105a 0.2953 4.65
90a -7.4181 106a 0.3463 2.58
91a -7.2198 108a 0.6555 1.1
91a -7.2198 109a 0.7758 1.13

109 singlet∆E (eV): 6.90Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 98a -1.1098 2.54
88a -8.3776 99a -0.9035 5.61
88a -8.3776 100a -0.7455 4.72
89a -8.3276 100a -0.7455 8.98
89a -8.3276 101a -0.4840 12.99
90a -7.4181 104a 0.0945 2.3
90a -7.4181 105a 0.2953 4.8
90a -7.4181 106a 0.3463 4.54
91a -7.2198 105a 0.2953 1.24
91a -7.2198 109a 0.7758 1.54

110 singlet∆E (eV): 6.91Osc. strength : 3.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4113 100a -0.7455 1.3
88a -8.3776 100a -0.7455 1.17
89a -8.3276 100a -0.7455 6.19
89a -8.3276 101a -0.4840 8.3
90a -7.4181 104a 0.0945 9.62
91a -7.2198 103a -0.1408 1.03
91a -7.2198 105a 0.2953 3.86
95a -6.6925 109a 0.7758 1.67
95a -6.6925 110a 0.8275 1.85
96a -6.5005 110a 0.8275 3.26

111 singlet∆E (eV): 6.92Osc. strength : 4.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4113 99a -0.9035 1.27
87a -8.4113 100a -0.7455 5.73
87a -8.4113 101a -0.4840 1.83
88a -8.3776 99a -0.9035 1.23
88a -8.3776 100a -0.7455 4.07
89a -8.3276 100a -0.7455 7.15
89a -8.3276 101a -0.4840 7.56
93a -6.7610 109a 0.7758 2.27
94a -6.7059 106a 0.3463 1.87
94a -6.7059 109a 0.7758 2.93

112 singlet∆E (eV): 6.93Osc. strength : 2.05E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 99a -0.9035 2.37
86a -8.5738 100a -0.7455 1.63
87a -8.4113 99a -0.9035 2.86
87a -8.4113 100a -0.7455 3.08
87a -8.4113 101a -0.4840 2.84
88a -8.3776 99a -0.9035 6.09
88a -8.3776 100a -0.7455 8.93
88a -8.3776 101a -0.4840 2.11
89a -8.3276 100a -0.7455 5.67
89a -8.3276 101a -0.4840 2.57

113 singlet∆E (eV): 6.94Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4113 100a -0.7455 1.1
88a -8.3776 99a -0.9035 1.03
88a -8.3776 100a -0.7455 1.17
89a -8.3276 100a -0.7455 1.05
89a -8.3276 101a -0.4840 1.01
90a -7.4181 104a 0.0945 6.13
90a -7.4181 105a 0.2953 2.64
90a -7.4181 106a 0.3463 3.11
91a -7.2198 104a 0.0945 1.18
91a -7.2198 106a 0.3463 1.65

114 singlet∆E (eV): 6.94Osc. strength : 3.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 99a -0.9035 25.08
86a -8.5738 100a -0.7455 3
88a -8.3776 98a -1.1098 2.74
90a -7.4181 104a 0.0945 2.62
90a -7.4181 105a 0.2953 2.48
90a -7.4181 106a 0.3463 1.37
91a -7.2198 108a 0.6555 1.74
93a -6.7610 109a 0.7758 12.34
93a -6.7610 110a 0.8275 2.35
93a -6.7610 112a 0.9545 3.33

115 singlet∆E (eV): 6.95Osc. strength : 6.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 99a -0.9035 33.87
86a -8.5738 100a -0.7455 6.15
87a -8.4113 100a -0.7455 3.72
88a -8.3776 98a -1.1098 2.91
89a -8.3276 101a -0.4840 2.27
90a -7.4181 105a 0.2953 2.91
91a -7.2198 105a 0.2953 1.37
91a -7.2198 107a 0.5283 1.22
93a -6.7610 109a 0.7758 1.85
93a -6.7610 110a 0.8275 1.23

116 singlet∆E (eV): 6.97Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 99a -0.9035 2.36
87a -8.4113 98a -1.1098 1.44
87a -8.4113 99a -0.9035 2.98
87a -8.4113 100a -0.7455 21.69
87a -8.4113 101a -0.4840 35.32
88a -8.3776 100a -0.7455 1.44
88a -8.3776 101a -0.4840 14.59
89a -8.3276 100a -0.7455 4.43
89a -8.3276 101a -0.4840 4.85

117 singlet∆E (eV): 6.98Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 99a -0.9035 3.19
87a -8.4113 100a -0.7455 1.58
88a -8.3776 101a -0.4840 1.26
90a -7.4181 104a 0.0945 5.73
90a -7.4181 105a 0.2953 5.72
91a -7.2198 104a 0.0945 1
91a -7.2198 105a 0.2953 14.87
91a -7.2198 106a 0.3463 17.79
92a -7.0693 105a 0.2953 2.9
92a -7.0693 106a 0.3463 3.66

118 singlet∆E (eV): 6.99Osc. strength : 3.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 104a 0.0945 1.19
91a -7.2198 105a 0.2953 2.36
91a -7.2198 106a 0.3463 10.21
92a -7.0693 106a 0.3463 1.04
93a -6.7610 108a 0.6555 1.29
93a -6.7610 109a 0.7758 9.87
93a -6.7610 114a 1.0745 2.87
93a -6.7610 116a 1.2754 2.17
94a -6.7059 109a 0.7758 1.04
94a -6.7059 111a 0.9437 2.63

119 singlet∆E (eV): 7.00Osc. strength : 5.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 99a -0.9035 1.01
86a -8.5738 100a -0.7455 1.03
91a -7.2198 105a 0.2953 2.51
91a -7.2198 106a 0.3463 8.19
92a -7.0693 106a 0.3463 1.32
93a -6.7610 107a 0.5283 1.14
93a -6.7610 108a 0.6555 3.22
93a -6.7610 109a 0.7758 3.37
93a -6.7610 110a 0.8275 1.28
93a -6.7610 111a 0.9437 2.58

120 singlet∆E (eV): 7.03Osc. strength : 4.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 99a -0.9035 4.64
86a -8.5738 100a -0.7455 18.71
87a -8.4113 101a -0.4840 1.23
93a -6.7610 108a 0.6555 1.45
93a -6.7610 109a 0.7758 1.34
94a -6.7059 106a 0.3463 1.96
94a -6.7059 109a 0.7758 2.19
94a -6.7059 110a 0.8275 5.77
94a -6.7059 111a 0.9437 1.37
94a -6.7059 112a 0.9545 4.42

121 singlet∆E (eV): 7.03Osc. strength : 6.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 99a -0.9035 4.09
86a -8.5738 100a -0.7455 27.44
87a -8.4113 101a -0.4840 1.32
90a -7.4181 106a 0.3463 1.74
93a -6.7610 113a 1.0096 4
93a -6.7610 114a 1.0745 1.09
94a -6.7059 106a 0.3463 1.48
94a -6.7059 109a 0.7758 2.49
94a -6.7059 110a 0.8275 4.28
94a -6.7059 111a 0.9437 1.48

122 singlet∆E (eV): 7.04Osc. strength : 8.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 106a 0.3463 2.46
91a -7.2198 107a 0.5283 1.08
93a -6.7610 108a 0.6555 2.32
93a -6.7610 109a 0.7758 1.19
93a -6.7610 110a 0.8275 5.24
93a -6.7610 111a 0.9437 6.09
93a -6.7610 112a 0.9545 1.23
93a -6.7610 113a 1.0096 4.67
94a -6.7059 108a 0.6555 1.23
94a -6.7059 109a 0.7758 2.53

123 singlet∆E (eV): 7.07Osc. strength : 3.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 100a -0.7455 8.84
91a -7.2198 106a 0.3463 2.22
92a -7.0693 110a 0.8275 1.13
93a -6.7610 109a 0.7758 1.9
93a -6.7610 111a 0.9437 11.2
93a -6.7610 113a 1.0096 1.13
93a -6.7610 116a 1.2754 1.23
94a -6.7059 111a 0.9437 1.84
95a -6.6925 109a 0.7758 1.47
95a -6.6925 111a 0.9437 2.7

124 singlet∆E (eV): 7.07Osc. strength : 8.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 99a -0.9035 1.13
86a -8.5738 100a -0.7455 4.95
92a -7.0693 108a 0.6555 1.24
93a -6.7610 110a 0.8275 4.97
93a -6.7610 112a 0.9545 1.58
93a -6.7610 113a 1.0096 15.11
93a -6.7610 114a 1.0745 3.64
94a -6.7059 114a 1.0745 1.46
95a -6.6925 110a 0.8275 3.48
95a -6.6925 111a 0.9437 1.18

125 singlet∆E (eV): 7.09Osc. strength : 8.50E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 106a 0.3463 1.09
91a -7.2198 105a 0.2953 1.19
91a -7.2198 107a 0.5283 1.33
91a -7.2198 108a 0.6555 1.28
91a -7.2198 110a 0.8275 1
91a -7.2198 112a 0.9545 1.28
92a -7.0693 108a 0.6555 39.81
92a -7.0693 109a 0.7758 6.1
92a -7.0693 110a 0.8275 3.11
92a -7.0693 111a 0.9437 7.62

126 singlet∆E (eV): 7.10Osc. strength : 8.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 100a -0.7455 4.58
87a -8.4113 102a -0.3099 2.29
88a -8.3776 101a -0.4840 1.14
88a -8.3776 102a -0.3099 1.5
90a -7.4181 106a 0.3463 1.71
91a -7.2198 108a 0.6555 1.66
92a -7.0693 108a 0.6555 1.53
92a -7.0693 111a 0.9437 1.71
92a -7.0693 112a 0.9545 1.42
93a -6.7610 109a 0.7758 2.57

127 singlet∆E (eV): 7.11Osc. strength : 8.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 100a -0.7455 9.44
87a -8.4113 101a -0.4840 1.65
88a -8.3776 101a -0.4840 5.9
90a -7.4181 105a 0.2953 1.44
90a -7.4181 106a 0.3463 24.55
90a -7.4181 107a 0.5283 3.94
91a -7.2198 107a 0.5283 10.11
92a -7.0693 107a 0.5283 4.96
92a -7.0693 110a 0.8275 3.06
93a -6.7610 113a 1.0096 4

128 singlet∆E (eV): 7.13Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 105a 0.2953 3.83
92a -7.0693 109a 0.7758 1.1
92a -7.0693 111a 0.9437 1.53
93a -6.7610 108a 0.6555 1.12
93a -6.7610 109a 0.7758 2.11
93a -6.7610 110a 0.8275 19.56
93a -6.7610 114a 1.0745 4.44
94a -6.7059 110a 0.8275 1.85
94a -6.7059 112a 0.9545 2.1
95a -6.6925 108a 0.6555 2.32

129 singlet∆E (eV): 7.14Osc. strength : 2.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4113 102a -0.3099 1.52
90a -7.4181 105a 0.2953 6.61
90a -7.4181 106a 0.3463 2.23
92a -7.0693 108a 0.6555 6.06
92a -7.0693 111a 0.9437 1.72
93a -6.7610 110a 0.8275 3.93
93a -6.7610 113a 1.0096 7.67
93a -6.7610 115a 1.2540 1.06
95a -6.6925 110a 0.8275 5.81
95a -6.6925 112a 0.9545 3.65

130 singlet∆E (eV): 7.15Osc. strength : 2.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4113 101a -0.4840 9.06
87a -8.4113 102a -0.3099 5.86
88a -8.3776 101a -0.4840 22.69
88a -8.3776 102a -0.3099 1.3
89a -8.3276 102a -0.3099 2.02
90a -7.4181 106a 0.3463 6.45
91a -7.2198 107a 0.5283 2.02
92a -7.0693 108a 0.6555 1.98
92a -7.0693 110a 0.8275 1.8
93a -6.7610 112a 0.9545 5.91

131 singlet∆E (eV): 7.15Osc. strength : 3.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 100a -0.7455 1.08
87a -8.4113 101a -0.4840 12.43
87a -8.4113 102a -0.3099 4.2
88a -8.3776 101a -0.4840 29.24
88a -8.3776 102a -0.3099 4.93
89a -8.3276 102a -0.3099 1.65
90a -7.4181 105a 0.2953 1.59
91a -7.2198 107a 0.5283 1.3
91a -7.2198 108a 0.6555 1.24
92a -7.0693 107a 0.5283 1.68

132 singlet∆E (eV): 7.16Osc. strength : 2.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4113 102a -0.3099 26.03
88a -8.3776 102a -0.3099 11.17
89a -8.3276 102a -0.3099 16.49
90a -7.4181 105a 0.2953 1.04
91a -7.2198 110a 0.8275 1.71
92a -7.0693 109a 0.7758 1.49
92a -7.0693 110a 0.8275 6.7
92a -7.0693 111a 0.9437 2.45
92a -7.0693 112a 0.9545 1.17
93a -6.7610 113a 1.0096 1.03

133 singlet∆E (eV): 7.17Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 105a 0.2953 1.76
91a -7.2198 107a 0.5283 1.03
91a -7.2198 111a 0.9437 1.53
91a -7.2198 112a 0.9545 1.63
92a -7.0693 110a 0.8275 10.77
93a -6.7610 110a 0.8275 1.39
93a -6.7610 111a 0.9437 2.83
93a -6.7610 113a 1.0096 2.66
93a -6.7610 114a 1.0745 3.69
94a -6.7059 110a 0.8275 4.42

134 singlet∆E (eV): 7.17Osc. strength : 1.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4113 102a -0.3099 2.35
88a -8.3776 101a -0.4840 1.61
88a -8.3776 102a -0.3099 1.44
89a -8.3276 102a -0.3099 1.31
93a -6.7610 113a 1.0096 2.41
94a -6.7059 108a 0.6555 2.96
94a -6.7059 109a 0.7758 1.82
94a -6.7059 110a 0.8275 16.78
94a -6.7059 111a 0.9437 12.4
94a -6.7059 112a 0.9545 1.43

135 singlet∆E (eV): 7.19Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4113 102a -0.3099 1.12
90a -7.4181 106a 0.3463 1.14
91a -7.2198 107a 0.5283 1.08
91a -7.2198 110a 0.8275 3.08
92a -7.0693 110a 0.8275 3.45
92a -7.0693 111a 0.9437 7.03
92a -7.0693 112a 0.9545 3.85
93a -6.7610 108a 0.6555 2.01
93a -6.7610 111a 0.9437 1.27
93a -6.7610 112a 0.9545 11.23

136 singlet∆E (eV): 7.20Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 105a 0.2953 1.29
92a -7.0693 107a 0.5283 1.64
92a -7.0693 109a 0.7758 1.76
92a -7.0693 110a 0.8275 1.42
92a -7.0693 111a 0.9437 1.42
93a -6.7610 107a 0.5283 1.87
93a -6.7610 110a 0.8275 4.11
93a -6.7610 111a 0.9437 2.18
93a -6.7610 112a 0.9545 1.29
93a -6.7610 115a 1.2540 2.03

137 singlet∆E (eV): 7.21Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 105a 0.2953 26.11
90a -7.4181 106a 0.3463 2.52
91a -7.2198 105a 0.2953 1.04
91a -7.2198 107a 0.5283 11.74
92a -7.0693 106a 0.3463 1.39
92a -7.0693 107a 0.5283 10.96
92a -7.0693 108a 0.6555 6.67
92a -7.0693 109a 0.7758 3.33
92a -7.0693 110a 0.8275 3.55
92a -7.0693 112a 0.9545 2.02

138 singlet∆E (eV): 7.23Osc. strength : 4.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 105a 0.2953 1.05
90a -7.4181 106a 0.3463 10.73
91a -7.2198 105a 0.2953 2.31
91a -7.2198 107a 0.5283 12.45
91a -7.2198 108a 0.6555 5.64
91a -7.2198 113a 1.0096 2.67
92a -7.0693 108a 0.6555 3.91
92a -7.0693 111a 0.9437 1.71
92a -7.0693 113a 1.0096 2.83
93a -6.7610 111a 0.9437 1.37

139 singlet∆E (eV): 7.24Osc. strength : 2.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 104a 0.0945 2.96
90a -7.4181 106a 0.3463 2.46
91a -7.2198 108a 0.6555 17.84
91a -7.2198 109a 0.7758 5.24
91a -7.2198 111a 0.9437 1.46
92a -7.0693 107a 0.5283 1.29
92a -7.0693 108a 0.6555 3.42
92a -7.0693 110a 0.8275 2.85
92a -7.0693 111a 0.9437 4.72
92a -7.0693 113a 1.0096 1.13

140 singlet∆E (eV): 7.25Osc. strength : 1.29E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 101a -0.4840 32.36
86a -8.5738 102a -0.3099 1.18
88a -8.3776 100a -0.7455 1.3
88a -8.3776 102a -0.3099 4.93
89a -8.3276 101a -0.4840 2.68
89a -8.3276 102a -0.3099 10.5
91a -7.2198 106a 0.3463 1.11
91a -7.2198 107a 0.5283 1.36
92a -7.0693 110a 0.8275 1.04
92a -7.0693 114a 1.0745 1.53

141 singlet∆E (eV): 7.27Osc. strength : 3.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 101a -0.4840 16.17
89a -8.3276 103a -0.1408 1.51
90a -7.4181 106a 0.3463 3.18
91a -7.2198 108a 0.6555 1.44
91a -7.2198 109a 0.7758 2.75
92a -7.0693 109a 0.7758 18.06
92a -7.0693 111a 0.9437 2.07
92a -7.0693 114a 1.0745 1.34
93a -6.7610 110a 0.8275 1.38
93a -6.7610 111a 0.9437 1.12

142 singlet∆E (eV): 7.28Osc. strength : 4.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 101a -0.4840 15.73
88a -8.3776 102a -0.3099 1.22
89a -8.3276 102a -0.3099 8.65
89a -8.3276 103a -0.1408 1.24
91a -7.2198 107a 0.5283 1.81
91a -7.2198 108a 0.6555 3.44
91a -7.2198 109a 0.7758 1.15
92a -7.0693 109a 0.7758 3.6
93a -6.7610 111a 0.9437 2.42
93a -6.7610 118a 1.5240 1.97

143 singlet∆E (eV): 7.29Osc. strength : 9.77E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 101a -0.4840 2.32
89a -8.3276 102a -0.3099 2.93
89a -8.3276 103a -0.1408 1.96
91a -7.2198 108a 0.6555 8.72
92a -7.0693 109a 0.7758 1.6
92a -7.0693 110a 0.8275 1.42
92a -7.0693 114a 1.0745 1.52
93a -6.7610 109a 0.7758 1.3
93a -6.7610 110a 0.8275 5.53
93a -6.7610 111a 0.9437 6.82

144 singlet∆E (eV): 7.29Osc. strength : 2.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 101a -0.4840 1.17
88a -8.3776 102a -0.3099 6.85
89a -8.3276 102a -0.3099 14.73
89a -8.3276 103a -0.1408 1.23
90a -7.4181 108a 0.6555 1
91a -7.2198 106a 0.3463 1.18
91a -7.2198 107a 0.5283 2.63
91a -7.2198 108a 0.6555 10.76
92a -7.0693 108a 0.6555 2.32
92a -7.0693 109a 0.7758 1.89

145 singlet∆E (eV): 7.30Osc. strength : 9.99E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 101a -0.4840 4.64
90a -7.4181 105a 0.2953 2.14
91a -7.2198 107a 0.5283 1.98
91a -7.2198 108a 0.6555 5.27
91a -7.2198 110a 0.8275 1.19
91a -7.2198 111a 0.9437 1
92a -7.0693 108a 0.6555 1.75
92a -7.0693 109a 0.7758 9.32
92a -7.0693 112a 0.9545 2.95
92a -7.0693 114a 1.0745 1.16

146 singlet∆E (eV): 7.30Osc. strength : 1.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4113 102a -0.3099 4.76
89a -8.3276 102a -0.3099 8.91
89a -8.3276 103a -0.1408 1.78
90a -7.4181 108a 0.6555 1.09
91a -7.2198 107a 0.5283 1.12
92a -7.0693 109a 0.7758 1.23
92a -7.0693 110a 0.8275 1.46
92a -7.0693 111a 0.9437 2.04
92a -7.0693 113a 1.0096 1.25
93a -6.7610 115a 1.2540 1.5

147 singlet∆E (eV): 7.31Osc. strength : 3.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 101a -0.4840 6.02
89a -8.3276 102a -0.3099 1.35
90a -7.4181 107a 0.5283 1.96
91a -7.2198 107a 0.5283 3.63
91a -7.2198 113a 1.0096 2.01
92a -7.0693 107a 0.5283 1.36
92a -7.0693 109a 0.7758 6.02
92a -7.0693 113a 1.0096 1.88
93a -6.7610 111a 0.9437 2.05
93a -6.7610 113a 1.0096 2.85

148 singlet∆E (eV): 7.32Osc. strength : 3.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2198 107a 0.5283 1.69
92a -7.0693 109a 0.7758 4.48
92a -7.0693 111a 0.9437 1.42
92a -7.0693 114a 1.0745 2.51
93a -6.7610 112a 0.9545 1.31
93a -6.7610 115a 1.2540 5.57
93a -6.7610 116a 1.2754 2.73
94a -6.7059 109a 0.7758 1.19
94a -6.7059 110a 0.8275 1.43
94a -6.7059 111a 0.9437 1.68

149 singlet∆E (eV): 7.32Osc. strength : 3.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4113 102a -0.3099 14.26
88a -8.3776 102a -0.3099 3.22
89a -8.3276 102a -0.3099 4.97
89a -8.3276 103a -0.1408 2.5
91a -7.2198 108a 0.6555 1.41
92a -7.0693 109a 0.7758 4.13
92a -7.0693 111a 0.9437 1.45
92a -7.0693 113a 1.0096 2.16
92a -7.0693 114a 1.0745 3.85
93a -6.7610 111a 0.9437 1.25

150 singlet∆E (eV): 7.33Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 104a 0.0945 1.18
87a -8.4113 102a -0.3099 11.01
87a -8.4113 103a -0.1408 1.5
88a -8.3776 102a -0.3099 28.42
88a -8.3776 103a -0.1408 3.4
89a -8.3276 103a -0.1408 5.79
90a -7.4181 108a 0.6555 1.73
91a -7.2198 108a 0.6555 1.82
91a -7.2198 110a 0.8275 1.75
92a -7.0693 113a 1.0096 1.89

151 singlet∆E (eV): 7.34Osc. strength : 3.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.3776 102a -0.3099 6.61
89a -8.3276 102a -0.3099 1.49
89a -8.3276 103a -0.1408 1.02
90a -7.4181 107a 0.5283 5.7
90a -7.4181 108a 0.6555 2.49
91a -7.2198 111a 0.9437 3.7
91a -7.2198 113a 1.0096 2.42
92a -7.0693 111a 0.9437 4.43
92a -7.0693 113a 1.0096 8.28
93a -6.7610 109a 0.7758 1.29

152 singlet∆E (eV): 7.34Osc. strength : 4.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.3776 102a -0.3099 1.57
90a -7.4181 105a 0.2953 1.35
90a -7.4181 107a 0.5283 3.01
90a -7.4181 108a 0.6555 2.25
91a -7.2198 108a 0.6555 2.3
91a -7.2198 109a 0.7758 2.22
91a -7.2198 110a 0.8275 1.99
91a -7.2198 112a 0.9545 1.15
92a -7.0693 112a 0.9545 3.26
93a -6.7610 111a 0.9437 1.43

153 singlet∆E (eV): 7.35Osc. strength : 3.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 101a -0.4840 1.13
87a -8.4113 102a -0.3099 5.01
88a -8.3776 102a -0.3099 1.57
88a -8.3776 103a -0.1408 2.81
89a -8.3276 102a -0.3099 5.68
89a -8.3276 103a -0.1408 36.43
89a -8.3276 105a 0.2953 1.9
89a -8.3276 106a 0.3463 1.32
90a -7.4181 107a 0.5283 2.23
90a -7.4181 108a 0.6555 1.74

154 singlet∆E (eV): 7.37Osc. strength : 4.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4113 103a -0.1408 1.56
88a -8.3776 102a -0.3099 3.85
89a -8.3276 103a -0.1408 1.07
90a -7.4181 105a 0.2953 1.62
90a -7.4181 112a 0.9545 4.15
91a -7.2198 109a 0.7758 6.48
91a -7.2198 110a 0.8275 2.34
91a -7.2198 111a 0.9437 1.7
91a -7.2198 113a 1.0096 4.51
91a -7.2198 114a 1.0745 1.35

155 singlet∆E (eV): 7.38Osc. strength : 9.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 101a -0.4840 1.45
88a -8.3776 102a -0.3099 1.97
89a -8.3276 103a -0.1408 5.39
90a -7.4181 106a 0.3463 1.07
90a -7.4181 111a 0.9437 2.08
91a -7.2198 107a 0.5283 1.56
91a -7.2198 109a 0.7758 1.83
91a -7.2198 110a 0.8275 4.86
91a -7.2198 111a 0.9437 7.97
91a -7.2198 113a 1.0096 3.67

156 singlet∆E (eV): 7.38Osc. strength : 8.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 104a 0.0945 2.23
87a -8.4113 103a -0.1408 1.4
88a -8.3776 103a -0.1408 11.34
89a -8.3276 103a -0.1408 1.01
90a -7.4181 105a 0.2953 1.21
90a -7.4181 107a 0.5283 36.69
90a -7.4181 108a 0.6555 1.26
90a -7.4181 109a 0.7758 1.33
91a -7.2198 107a 0.5283 3.72
91a -7.2198 110a 0.8275 3.06

157 singlet∆E (eV): 7.39Osc. strength : 7.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4113 103a -0.1408 1.11
88a -8.3776 103a -0.1408 1.14
89a -8.3276 103a -0.1408 1.88
90a -7.4181 108a 0.6555 1.86
90a -7.4181 109a 0.7758 1.8
90a -7.4181 110a 0.8275 1.35
90a -7.4181 112a 0.9545 1.39
91a -7.2198 109a 0.7758 6.42
91a -7.2198 110a 0.8275 5.3
91a -7.2198 111a 0.9437 1.71

158 singlet∆E (eV): 7.39Osc. strength : 7.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 104a 0.0945 1.55
87a -8.4113 102a -0.3099 7.25
87a -8.4113 103a -0.1408 4.19
88a -8.3776 102a -0.3099 3.4
88a -8.3776 103a -0.1408 8.92
89a -8.3276 102a -0.3099 2.43
89a -8.3276 103a -0.1408 9.02
90a -7.4181 108a 0.6555 6.4
90a -7.4181 109a 0.7758 3.04
90a -7.4181 113a 1.0096 1.48

159 singlet∆E (eV): 7.40Osc. strength : 2.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 104a 0.0945 1.39
87a -8.4113 102a -0.3099 1.58
88a -8.3776 102a -0.3099 1.08
88a -8.3776 103a -0.1408 13.96
90a -7.4181 107a 0.5283 12.34
90a -7.4181 108a 0.6555 1.54
91a -7.2198 107a 0.5283 1.27
91a -7.2198 109a 0.7758 1.94
91a -7.2198 113a 1.0096 1.3
93a -6.7610 114a 1.0745 1.52

160 singlet∆E (eV): 7.41Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4113 103a -0.1408 1.69
88a -8.3776 103a -0.1408 1.35
89a -8.3276 103a -0.1408 1.13
90a -7.4181 108a 0.6555 2.71
90a -7.4181 109a 0.7758 4.39
91a -7.2198 109a 0.7758 13.91
91a -7.2198 110a 0.8275 1.55
91a -7.2198 112a 0.9545 1.06
93a -6.7610 117a 1.4593 1.17
93a -6.7610 118a 1.5240 1.41

161 singlet∆E (eV): 7.42Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.3776 103a -0.1408 9.39
90a -7.4181 106a 0.3463 1.12
90a -7.4181 108a 0.6555 10.28
90a -7.4181 113a 1.0096 1.52
90a -7.4181 114a 1.0745 1.21
91a -7.2198 108a 0.6555 1.77
91a -7.2198 109a 0.7758 10.69
91a -7.2198 112a 0.9545 1.71
92a -7.0693 111a 0.9437 1.12
92a -7.0693 114a 1.0745 1.73

162 singlet∆E (eV): 7.43Osc. strength : 4.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.3776 102a -0.3099 1.15
88a -8.3776 103a -0.1408 3.5
90a -7.4181 107a 0.5283 1.9
90a -7.4181 108a 0.6555 2.75
90a -7.4181 109a 0.7758 4
90a -7.4181 110a 0.8275 1.39
91a -7.2198 109a 0.7758 4.54
91a -7.2198 111a 0.9437 2.14
91a -7.2198 114a 1.0745 1.08
92a -7.0693 116a 1.2754 1.27

163 singlet∆E (eV): 7.44Osc. strength : 2.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 104a 0.0945 1.34
87a -8.4113 103a -0.1408 1.11
88a -8.3776 102a -0.3099 1.37
88a -8.3776 103a -0.1408 15.02
90a -7.4181 107a 0.5283 3.18
90a -7.4181 108a 0.6555 7.52
90a -7.4181 113a 1.0096 1.13
91a -7.2198 109a 0.7758 4.58
92a -7.0693 110a 0.8275 1.28
92a -7.0693 112a 0.9545 1.1

164 singlet∆E (eV): 7.45Osc. strength : 2.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4113 103a -0.1408 28.59
87a -8.4113 104a 0.0945 1.37
88a -8.3776 102a -0.3099 1.05
88a -8.3776 103a -0.1408 2.93
89a -8.3276 103a -0.1408 1.22
89a -8.3276 104a 0.0945 1.23
89a -8.3276 105a 0.2953 1.16
90a -7.4181 107a 0.5283 2.04
90a -7.4181 108a 0.6555 5.94
90a -7.4181 109a 0.7758 7.24

165 singlet∆E (eV): 7.45Osc. strength : 2.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4113 103a -0.1408 28.88
87a -8.4113 104a 0.0945 1.12
88a -8.3776 103a -0.1408 3.76
89a -8.3276 104a 0.0945 1.62
90a -7.4181 109a 0.7758 6.96
91a -7.2198 112a 0.9545 1.56
93a -6.7610 116a 1.2754 2.06
93a -6.7610 117a 1.4593 3.45
94a -6.7059 115a 1.2540 8.59
94a -6.7059 116a 1.2754 7.23

166 singlet∆E (eV): 7.47Osc. strength : 1.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 103a -0.1408 1.08
90a -7.4181 107a 0.5283 1.33
90a -7.4181 108a 0.6555 4.66
90a -7.4181 110a 0.8275 2.57
90a -7.4181 113a 1.0096 4.31
90a -7.4181 114a 1.0745 1.03
91a -7.2198 109a 0.7758 1.11
91a -7.2198 110a 0.8275 1.73
91a -7.2198 111a 0.9437 7.65
91a -7.2198 112a 0.9545 1.49

167 singlet∆E (eV): 7.48Osc. strength : 5.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 102a -0.3099 8.59
86a -8.5738 103a -0.1408 7.2
87a -8.4113 103a -0.1408 2.68
88a -8.3776 104a 0.0945 4.79
90a -7.4181 108a 0.6555 6.19
91a -7.2198 110a 0.8275 3.27
92a -7.0693 110a 0.8275 1.62
92a -7.0693 111a 0.9437 3.22
92a -7.0693 113a 1.0096 1.69
92a -7.0693 115a 1.2540 3.18

168 singlet∆E (eV): 7.49Osc. strength : 2.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 102a -0.3099 23.99
86a -8.5738 103a -0.1408 15.15
87a -8.4113 104a 0.0945 1.38
88a -8.3776 104a 0.0945 9.4
90a -7.4181 107a 0.5283 2.59
90a -7.4181 108a 0.6555 2.66
91a -7.2198 108a 0.6555 1.69
91a -7.2198 113a 1.0096 2.42
92a -7.0693 110a 0.8275 2.8
92a -7.0693 112a 0.9545 1.63

169 singlet∆E (eV): 7.50Osc. strength : 9.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 109a 0.7758 10.09
90a -7.4181 112a 0.9545 1.32
90a -7.4181 113a 1.0096 2.55
91a -7.2198 107a 0.5283 1.31
91a -7.2198 110a 0.8275 1.03
91a -7.2198 111a 0.9437 4.09
91a -7.2198 113a 1.0096 1.14
91a -7.2198 114a 1.0745 3.28
91a -7.2198 116a 1.2754 2.87
92a -7.0693 107a 0.5283 1.38

170 singlet∆E (eV): 7.51Osc. strength : 2.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 102a -0.3099 1.74
86a -8.5738 103a -0.1408 2.63
88a -8.3776 104a 0.0945 1.21
90a -7.4181 108a 0.6555 2.46
90a -7.4181 109a 0.7758 1.89
90a -7.4181 111a 0.9437 2.35
91a -7.2198 109a 0.7758 1.07
91a -7.2198 112a 0.9545 1.25
91a -7.2198 113a 1.0096 6.16
91a -7.2198 114a 1.0745 3.75

171 singlet∆E (eV): 7.51Osc. strength : 8.11E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7610 116a 1.2754 1.25
94a -6.7059 111a 0.9437 1.93
94a -6.7059 112a 0.9545 1.23
94a -6.7059 113a 1.0096 1.24
94a -6.7059 114a 1.0745 3.94
94a -6.7059 115a 1.2540 26.81
94a -6.7059 116a 1.2754 23.63
94a -6.7059 118a 1.5240 7.7
94a -6.7059 119a 1.6466 1.73
95a -6.6925 115a 1.2540 6.8

172 singlet∆E (eV): 7.52Osc. strength : 2.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 103a -0.1408 1.62
90a -7.4181 107a 0.5283 1.62
90a -7.4181 109a 0.7758 1.01
90a -7.4181 111a 0.9437 1.22
91a -7.2198 109a 0.7758 4.4
91a -7.2198 110a 0.8275 4.45
91a -7.2198 111a 0.9437 1.26
91a -7.2198 115a 1.2540 1
91a -7.2198 116a 1.2754 1.06
92a -7.0693 109a 0.7758 2

173 singlet∆E (eV): 7.54Osc. strength : 8.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 101a -0.4840 2.69
86a -8.5738 102a -0.3099 49.44
86a -8.5738 103a -0.1408 24.24
87a -8.4113 104a 0.0945 1.38
88a -8.3776 104a 0.0945 8.25
92a -7.0693 112a 0.9545 1.37

174 singlet∆E (eV): 7.57Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 111a 0.9437 1.56
90a -7.4181 113a 1.0096 7.95
91a -7.2198 113a 1.0096 12.82
91a -7.2198 116a 1.2754 1.03
92a -7.0693 108a 0.6555 1.21
92a -7.0693 111a 0.9437 1.56
92a -7.0693 113a 1.0096 9.66
92a -7.0693 114a 1.0745 3.14
93a -6.7610 116a 1.2754 2.32
94a -6.7059 118a 1.5240 4.96

175 singlet∆E (eV): 7.57Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 107a 0.5283 1.34
90a -7.4181 109a 0.7758 2.75
91a -7.2198 111a 0.9437 8.12
91a -7.2198 112a 0.9545 4.68
91a -7.2198 113a 1.0096 6.84
91a -7.2198 114a 1.0745 3.98
92a -7.0693 108a 0.6555 2
92a -7.0693 110a 0.8275 1.76
92a -7.0693 111a 0.9437 1.11
92a -7.0693 112a 0.9545 1.22

176 singlet∆E (eV): 7.58Osc. strength : 7.87E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2198 112a 0.9545 1.22
91a -7.2198 113a 1.0096 1.43
91a -7.2198 114a 1.0745 2.27
92a -7.0693 108a 0.6555 1.3
92a -7.0693 111a 0.9437 1.33
92a -7.0693 112a 0.9545 2.51
92a -7.0693 113a 1.0096 3.99
92a -7.0693 114a 1.0745 1.76
92a -7.0693 118a 1.5240 1.34
93a -6.7610 118a 1.5240 1.28

177 singlet∆E (eV): 7.58Osc. strength : 3.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5738 102a -0.3099 2.01
86a -8.5738 103a -0.1408 1.07
90a -7.4181 108a 0.6555 2.96
90a -7.4181 109a 0.7758 4.14
90a -7.4181 113a 1.0096 1.47
91a -7.2198 110a 0.8275 22.4
91a -7.2198 111a 0.9437 2.98
91a -7.2198 112a 0.9545 3.85
91a -7.2198 113a 1.0096 3.05
91a -7.2198 114a 1.0745 1.14

178 singlet∆E (eV): 7.60Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 111a 0.9437 1.24
91a -7.2198 113a 1.0096 5.31
91a -7.2198 114a 1.0745 1.96
92a -7.0693 111a 0.9437 2.81
92a -7.0693 113a 1.0096 5.4
92a -7.0693 114a 1.0745 4.1
92a -7.0693 117a 1.4593 1.65
93a -6.7610 116a 1.2754 2.32
93a -6.7610 118a 1.5240 11.75
94a -6.7059 115a 1.2540 1.22

179 singlet∆E (eV): 7.61Osc. strength : 5.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7610 116a 1.2754 4.1
94a -6.7059 111a 0.9437 1.51
94a -6.7059 112a 0.9545 1.19
94a -6.7059 113a 1.0096 1.2
94a -6.7059 114a 1.0745 1.57
94a -6.7059 115a 1.2540 3.54
94a -6.7059 117a 1.4593 3.05
94a -6.7059 118a 1.5240 1.94
94a -6.7059 119a 1.6466 32.62
94a -6.7059 124a 2.1874 2.03

180 singlet∆E (eV): 7.61Osc. strength : 8.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 109a 0.7758 6.31
90a -7.4181 113a 1.0096 2.55
91a -7.2198 110a 0.8275 2.46
91a -7.2198 112a 0.9545 9.69
92a -7.0693 110a 0.8275 4.32
92a -7.0693 111a 0.9437 1.59
92a -7.0693 112a 0.9545 15.08
92a -7.0693 114a 1.0745 2.13
92a -7.0693 115a 1.2540 4.75
92a -7.0693 116a 1.2754 1.58

181 singlet∆E (eV): 7.63Osc. strength : 2.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 108a 0.6555 1.15
90a -7.4181 109a 0.7758 3.82
90a -7.4181 111a 0.9437 6.57
90a -7.4181 114a 1.0745 2.2
91a -7.2198 111a 0.9437 1.71
91a -7.2198 112a 0.9545 15.39
91a -7.2198 114a 1.0745 11.01
91a -7.2198 115a 1.2540 1.43
92a -7.0693 110a 0.8275 6.1
92a -7.0693 111a 0.9437 2.65

182 singlet∆E (eV): 7.63Osc. strength : 2.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 108a 0.6555 1.48
90a -7.4181 109a 0.7758 6.81
90a -7.4181 113a 1.0096 1.16
91a -7.2198 114a 1.0745 4.64
92a -7.0693 113a 1.0096 1.27
93a -6.7610 119a 1.6466 1.45
94a -6.7059 118a 1.5240 1.69
94a -6.7059 119a 1.6466 4.02
95a -6.6925 118a 1.5240 1.3
96a -6.5005 120a 1.7939 3.14

183 singlet∆E (eV): 7.64Osc. strength : 7.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 108a 0.6555 1.84
90a -7.4181 109a 0.7758 2.41
90a -7.4181 110a 0.8275 3.02
90a -7.4181 111a 0.9437 5.78
90a -7.4181 113a 1.0096 21.34
91a -7.2198 111a 0.9437 5.5
91a -7.2198 113a 1.0096 1.96
91a -7.2198 114a 1.0745 1.17
91a -7.2198 116a 1.2754 1.12
91a -7.2198 119a 1.6466 1.17

184 singlet∆E (eV): 7.65Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 113a 1.0096 4.27
91a -7.2198 111a 0.9437 1.5
93a -6.7610 114a 1.0745 1.18
93a -6.7610 115a 1.2540 1.64
93a -6.7610 117a 1.4593 6.49
93a -6.7610 118a 1.5240 1.73
93a -6.7610 119a 1.6466 8.01
93a -6.7610 120a 1.7939 1.03
94a -6.7059 115a 1.2540 1.6
94a -6.7059 119a 1.6466 1.75

185 singlet∆E (eV): 7.67Osc. strength : 3.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 109a 0.7758 1.88
92a -7.0693 113a 1.0096 1.57
93a -6.7610 116a 1.2754 1.75
93a -6.7610 119a 1.6466 2.57
93a -6.7610 122a 1.9435 1.18
94a -6.7059 119a 1.6466 2.29
95a -6.6925 113a 1.0096 1.34
95a -6.6925 117a 1.4593 12.53
95a -6.6925 119a 1.6466 3.42
95a -6.6925 121a 1.8611 3.56

186 singlet∆E (eV): 7.67Osc. strength : 4.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 110a 0.8275 1.96
90a -7.4181 112a 0.9545 1.98
90a -7.4181 113a 1.0096 2.38
91a -7.2198 113a 1.0096 3.57
91a -7.2198 114a 1.0745 5.9
93a -6.7610 115a 1.2540 2.33
93a -6.7610 117a 1.4593 2.95
93a -6.7610 118a 1.5240 2.05
95a -6.6925 117a 1.4593 9.76
95a -6.6925 119a 1.6466 5.19

187 singlet∆E (eV): 7.69Osc. strength : 4.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2198 113a 1.0096 1.22
94a -6.7059 115a 1.2540 2.48
94a -6.7059 116a 1.2754 1.13
94a -6.7059 117a 1.4593 30.08
94a -6.7059 118a 1.5240 11.59
94a -6.7059 119a 1.6466 1.73
95a -6.6925 117a 1.4593 15.9
95a -6.6925 118a 1.5240 2.99
95a -6.6925 119a 1.6466 1.41
95a -6.6925 121a 1.8611 1.12

188 singlet∆E (eV): 7.70Osc. strength : 3.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 110a 0.8275 38.76
90a -7.4181 111a 0.9437 4.84
90a -7.4181 112a 0.9545 7.25
90a -7.4181 114a 1.0745 7.57
91a -7.2198 108a 0.6555 2.29
91a -7.2198 109a 0.7758 1.03
91a -7.2198 111a 0.9437 3.87
91a -7.2198 113a 1.0096 1.3
97a -6.1284 124a 2.1874 4.47
97a -6.1284 126a 2.2921 10.29

189 singlet∆E (eV): 7.71Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2198 113a 1.0096 1.6
91a -7.2198 114a 1.0745 1.28
92a -7.0693 115a 1.2540 1.03
93a -6.7610 117a 1.4593 17.1
94a -6.7059 116a 1.2754 1.48
94a -6.7059 117a 1.4593 27.38
94a -6.7059 118a 1.5240 3.93
95a -6.6925 117a 1.4593 2.43
95a -6.6925 119a 1.6466 9.23
95a -6.6925 121a 1.8611 1.64

190 singlet∆E (eV): 7.72Osc. strength : 2.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 110a 0.8275 12.59
90a -7.4181 113a 1.0096 2.75
90a -7.4181 115a 1.2540 1.12
91a -7.2198 112a 0.9545 1.77
91a -7.2198 114a 1.0745 4.21
92a -7.0693 111a 0.9437 2.02
92a -7.0693 115a 1.2540 3.65
92a -7.0693 116a 1.2754 1.32
95a -6.6925 117a 1.4593 1.08
96a -6.5005 121a 1.8611 3.08

191 singlet∆E (eV): 7.74Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.6458 102a -0.3099 3.72
89a -8.3276 104a 0.0945 2.43
90a -7.4181 109a 0.7758 1.23
90a -7.4181 114a 1.0745 1.12
91a -7.2198 113a 1.0096 1.41
91a -7.2198 115a 1.2540 3.96
92a -7.0693 114a 1.0745 2.97
92a -7.0693 115a 1.2540 4.78
92a -7.0693 116a 1.2754 1.4
92a -7.0693 117a 1.4593 1.83

192 singlet∆E (eV): 7.75Osc. strength : 8.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 109a 0.7758 1.32
91a -7.2198 113a 1.0096 3.54
91a -7.2198 116a 1.2754 1.09
91a -7.2198 118a 1.5240 1.66
92a -7.0693 115a 1.2540 16.36
92a -7.0693 116a 1.2754 9.23
92a -7.0693 117a 1.4593 12.2
92a -7.0693 118a 1.5240 4.31
93a -6.7610 122a 1.9435 1.52
93a -6.7610 123a 2.0365 1.09

193 singlet∆E (eV): 7.75Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.6458 98a -1.1098 1.5
85a -9.6458 101a -0.4840 2.62
85a -9.6458 102a -0.3099 11.38
90a -7.4181 111a 0.9437 1.83
90a -7.4181 114a 1.0745 1.07
91a -7.2198 114a 1.0745 2
91a -7.2198 115a 1.2540 3.95
91a -7.2198 117a 1.4593 1.08
91a -7.2198 118a 1.5240 6.83
92a -7.0693 110a 0.8275 1.31

194 singlet∆E (eV): 7.77Osc. strength : 9.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.3276 104a 0.0945 3.34
90a -7.4181 110a 0.8275 4.21
90a -7.4181 111a 0.9437 6.89
90a -7.4181 112a 0.9545 1.4
90a -7.4181 114a 1.0745 2.56
91a -7.2198 111a 0.9437 5.24
91a -7.2198 115a 1.2540 4.01
92a -7.0693 111a 0.9437 1.2
92a -7.0693 115a 1.2540 12.14
92a -7.0693 116a 1.2754 3.17

195 singlet∆E (eV): 7.78Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4113 103a -0.1408 2.91
89a -8.3276 103a -0.1408 1.02
89a -8.3276 104a 0.0945 70.86
89a -8.3276 106a 0.3463 1.8
89a -8.3276 108a 0.6555 1.18
92a -7.0693 115a 1.2540 1.79
96a -6.5005 122a 1.9435 4.49

196 singlet∆E (eV): 7.79Osc. strength : 4.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.6458 102a -0.3099 2.33
89a -8.3276 104a 0.0945 3.19
90a -7.4181 109a 0.7758 1.58
91a -7.2198 112a 0.9545 1.13
91a -7.2198 115a 1.2540 2.48
91a -7.2198 117a 1.4593 1.43
92a -7.0693 111a 0.9437 2.08
92a -7.0693 116a 1.2754 2.11
92a -7.0693 117a 1.4593 16.76
93a -6.7610 117a 1.4593 3.14

197 singlet∆E (eV): 7.80Osc. strength : 3.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4181 110a 0.8275 2.32
90a -7.4181 111a 0.9437 17.89
90a -7.4181 112a 0.9545 1.02
90a -7.4181 114a 1.0745 8.65
90a -7.4181 116a 1.2754 1.34
91a -7.2198 110a 0.8275 1.53
91a -7.2198 114a 1.0745 5
91a -7.2198 115a 1.2540 1.68
91a -7.2198 116a 1.2754 5.49
93a -6.7610 119a 1.6466 1.63

198 singlet∆E (eV): 7.80Osc. strength : 7.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.6458 98a -1.1098 1.45
85a -9.6458 102a -0.3099 4.09
87a -8.4113 104a 0.0945 1.4
91a -7.2198 111a 0.9437 1.11
91a -7.2198 117a 1.4593 1.76
92a -7.0693 115a 1.2540 1.27
92a -7.0693 117a 1.4593 10.29
93a -6.7610 119a 1.6466 10.91
93a -6.7610 123a 2.0365 1.3
94a -6.7059 119a 1.6466 3.04

199 singlet∆E (eV): 7.82Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2198 112a 0.9545 1.25
91a -7.2198 115a 1.2540 4.82
93a -6.7610 119a 1.6466 3.26
93a -6.7610 121a 1.8611 4.94
93a -6.7610 125a 2.2544 1.81
94a -6.7059 120a 1.7939 2.76
94a -6.7059 123a 2.0365 1.27
95a -6.6925 116a 1.2754 1.5
95a -6.6925 119a 1.6466 3.12
95a -6.6925 120a 1.7939 12.77

200 singlet∆E (eV): 7.83Osc. strength : 7.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.6458 98a -1.1098 3.93
85a -9.6458 101a -0.4840 1.56
85a -9.6458 102a -0.3099 7.17
87a -8.4113 104a 0.0945 1.21
90a -7.4181 109a 0.7758 1.75
90a -7.4181 110a 0.8275 1.07
90a -7.4181 115a 1.2540 1.23
91a -7.2198 112a 0.9545 1.34
91a -7.2198 115a 1.2540 6.91
92a -7.0693 115a 1.2540 1.29

Final results

Total Energy -2174.94303967 Eh
Final Single Point Energy -2174.84687279
CPCM Dielectric -0.06748272 Eh
Nuclear Repulsion 2533.41583098 Eh

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