GENERAL INFO

Title: /Principal_dataset/3i 3i-f-cation__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328714
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C13H14N6O2S3
Calculation type: Single point
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
S1 C21 1.609873
S2 C19 1.607804
H3 C11 1.080720
N4 C22 1.331227
N4 H26 1.008700
N4 H38 1.008239
N5 H37 1.020357
N5 H29 1.011118
N5 C16 1.348988
O6 C25 1.308760
O6 H28 0.976038
O7 C15 1.308253
O7 H27 0.964382
C8 C14 1.520612
C8 C12 1.511371
C8 H30 1.100448
C8 C24 1.518285
C9 C11 1.362249
C9 H31 1.081600
C9 C10 1.415960
C10 H32 1.083705
C10 C12 1.372901
C11 S13 1.705222
C12 S13 1.719096
C14 C16 1.402080
C14 C15 1.393736
C15 N17 1.338615
C16 N18 1.342131
N17 H36 1.014988
N17 C19 1.383015
N18 H35 1.013330
N18 C19 1.390909
N20 C22 1.345464
N20 H34 1.013096
N20 C21 1.388801
C21 N23 1.380711
C22 C24 1.413257
N23 H33 1.014160
N23 C25 1.344092
C24 C25 1.388924

Total SCF energy

Value Units
Total Energy -2175.48242310 Eh
Nuclear Repulsion 2605.05499581 Eh
Electronic Energy -4780.53741890 Eh
One Electron Energy -8117.76387078 Eh
Two Electron Energy 3337.22645188 Eh
Potential Energy -4343.96519685 Eh
Kinetic Energy 2168.48277376 Eh
Virial Ratio 2.00322790

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 7.47393 -6.60225 0.87168
y -0.38820 -0.12513 -0.51333
z 9.29948 -7.97335 1.32613
μ [Debye] 4.23951

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 -79.948639 0.00 0 0.0000
1 singlet -79.823403 3.41 27486 363.823 1.12E-04 -1.07E-02 -2.49E-02 2.47E-02 3.67E-02
2 singlet -79.821950 3.45 27805 359.652 2.68E-05 1.50E-02 -9.42E-03 -1.16E-03 1.78E-02
3 singlet -79.821882 3.45 27820 359.459 4.92E-05 -1.33E-02 -1.28E-02 1.54E-02 2.40E-02
4 singlet -79.819133 3.52 28423 351.829 1.75E-04 2.60E-02 3.64E-02 -4.91E-03 4.50E-02
5 singlet -79.815746 3.62 29167 342.861 1.49E-02 -5.86E-02 -3.92E-01 -1.03E-01 4.10E-01
6 singlet -79.810213 3.77 30381 329.157 1.25E-02 -1.57E-01 2.10E-01 -2.58E-01 3.68E-01
7 singlet -79.808271 3.82 30807 324.604 2.15E-04 -4.25E-02 -2.19E-02 -3.06E-03 4.79E-02
8 singlet -79.803968 3.94 31751 314.949 2.42E-03 7.99E-02 1.33E-01 -3.19E-02 1.58E-01
9 singlet -79.801090 4.01 32383 308.806 3.28E-03 -5.23E-02 1.10E-03 1.75E-01 1.82E-01
10 singlet -79.794611 4.19 33805 295.817 2.93E-03 1.09E-01 3.87E-02 1.23E-01 1.69E-01
11 singlet -79.793267 4.23 34100 293.257 1.40E-04 -2.73E-02 6.68E-03 -2.36E-02 3.67E-02
12 singlet -79.786661 4.41 35550 281.297 2.67E-03 1.06E-01 1.19E-02 1.15E-01 1.57E-01
13 singlet -79.783892 4.48 36158 276.569 3.99E-04 -1.32E-02 3.66E-03 -5.87E-02 6.03E-02
14 singlet -79.783585 4.49 36225 276.054 2.97E-03 1.48E-01 -7.09E-02 -9.53E-03 1.64E-01
15 singlet -79.781166 4.56 36756 272.067 1.67E-01 -1.13 4.16E-01 1.73E-01 1.22
16 singlet -79.774521 4.74 38214 261.684 1.28E-02 2.89E-01 -1.16E-01 -1.13E-01 3.32E-01
17 singlet -79.773263 4.77 38491 259.807 5.87E-04 -4.64E-02 -7.96E-03 5.29E-02 7.09E-02
18 singlet -79.771940 4.81 38781 257.862 1.12E-02 4.57E-02 -4.26E-02 -3.03E-01 3.09E-01
19 singlet -79.771134 4.83 38958 256.690 1.10E-01 -3.25E-01 1.47E-01 8.97E-01 9.65E-01
20 singlet -79.762239 5.07 40910 244.442 2.12E-01 1.19 -4.88E-01 -2.03E-01 1.30
21 singlet -79.761796 5.08 41007 243.862 6.77E-02 -5.76E-01 1.95E-01 -4.16E-01 7.37E-01
22 singlet -79.760713 5.11 41245 242.456 6.42E-02 9.93E-02 -2.29E-02 7.08E-01 7.15E-01
23 singlet -79.757786 5.19 41887 238.739 1.29E-02 2.93E-01 -1.15E-01 -4.37E-02 3.18E-01
24 singlet -79.757340 5.21 41985 238.181 3.29E-01 -1.40 4.93E-01 6.11E-01 1.60
25 singlet -79.755605 5.25 42366 236.041 2.49E-01 -1.12 4.76E-01 6.78E-01 1.39
26 singlet -79.751841 5.36 43192 231.526 2.18E-01 2.38E-01 -1.28E-03 -1.26 1.29
27 singlet -79.749597 5.42 43684 228.917 1.94E-01 7.65E-01 -4.22E-01 8.39E-01 1.21
28 singlet -79.747779 5.47 44084 226.844 2.67E-02 -3.95E-01 1.23E-01 1.67E-01 4.46E-01
29 singlet -79.746927 5.49 44271 225.886 3.29E-03 -8.98E-02 1.02E-01 -7.65E-02 1.56E-01
30 singlet -79.746411 5.50 44384 225.309 1.35E-02 -2.81E-01 -2.31E-02 1.44E-01 3.17E-01
31 singlet -79.745564 5.53 44570 224.370 7.08E-02 -3.29E-01 1.74E-01 -6.19E-01 7.23E-01
32 singlet -79.741901 5.63 45374 220.394 5.20E-03 -1.85E-01 1.12E-02 5.82E-02 1.94E-01
33 singlet -79.741088 5.65 45552 219.532 1.41E-02 -2.64E-01 1.75E-01 -3.97E-02 3.20E-01
34 singlet -79.737002 5.76 46449 215.293 3.46E-02 4.83E-01 2.58E-02 -1.04E-01 4.95E-01
35 singlet -79.732590 5.88 47417 210.896 2.34E-02 -1.93E-01 1.12E-01 -3.35E-01 4.03E-01
36 singlet -79.731365 5.91 47686 209.708 5.54E-02 5.49E-01 1.03E-01 2.64E-01 6.18E-01
37 singlet -79.728230 6.00 48374 206.725 9.42E-02 -2.53E-01 5.84E-01 -4.85E-01 8.00E-01
38 singlet -79.726727 6.04 48704 205.325 5.98E-02 9.56E-02 5.97E-01 1.95E-01 6.35E-01
39 singlet -79.726190 6.05 48822 204.829 8.16E-02 5.79E-01 3.75E-01 2.71E-01 7.41E-01
40 singlet -79.723799 6.12 49347 202.650 6.80E-02 -3.64E-01 -4.52E-01 -3.41E-01 6.73E-01
41 singlet -79.723586 6.12 49393 202.459 3.37E-02 -1.43E-01 3.89E-01 -2.29E-01 4.74E-01
42 singlet -79.722001 6.17 49741 201.042 4.57E-02 -3.06E-01 -4.57E-01 -9.89E-04 5.50E-01
43 singlet -79.720697 6.20 50027 199.893 3.22E-02 7.06E-02 3.28E-01 -3.16E-01 4.61E-01
44 singlet -79.718898 6.25 50422 198.327 2.58E-02 2.46E-01 2.66E-01 1.92E-01 4.10E-01
45 singlet -79.718140 6.27 50588 197.676 3.41E-03 -1.22E-01 6.64E-02 5.30E-02 1.49E-01
46 singlet -79.717287 6.30 50776 196.947 1.31E-02 1.05E-01 -1.35E-01 -2.36E-01 2.91E-01
47 singlet -79.714175 6.38 51459 194.332 2.21E-02 -2.45E-02 -3.71E-01 5.82E-02 3.76E-01
48 singlet -79.713815 6.39 51538 194.035 7.95E-03 2.24E-01 9.88E-03 -1.84E-02 2.25E-01
49 singlet -79.712460 6.43 51835 192.922 5.98E-02 2.70E-01 2.84E-01 -4.75E-01 6.16E-01
50 singlet -79.711109 6.46 52132 191.824 1.19E-02 9.99E-02 1.24E-01 -2.24E-01 2.75E-01
51 singlet -79.710630 6.48 52237 191.438 4.77E-02 5.10E-01 2.30E-02 1.99E-01 5.48E-01
52 singlet -79.709197 6.52 52551 190.292 1.90E-02 3.13E-02 8.70E-02 -3.33E-01 3.45E-01
53 singlet -79.706925 6.58 53050 188.504 3.16E-03 9.27E-03 -1.09E-01 8.68E-02 1.40E-01
54 singlet -79.706062 6.60 53239 187.833 1.86E-02 -1.86E-01 2.83E-01 3.04E-03 3.39E-01
55 singlet -79.702572 6.70 54005 185.169 1.68E-02 -1.49E-02 2.14E-01 2.37E-01 3.20E-01
56 singlet -79.702413 6.70 54040 185.049 5.12E-03 -4.92E-02 1.66E-01 3.28E-02 1.76E-01
57 singlet -79.702244 6.70 54077 184.922 2.58E-03 4.97E-02 -1.15E-01 -3.96E-03 1.25E-01
58 singlet -79.701836 6.72 54167 184.617 2.26E-02 1.98E-01 1.57E-01 2.71E-01 3.71E-01
59 singlet -79.701289 6.73 54287 184.209 1.37E-02 -1.29E-01 -1.13E-01 2.31E-01 2.88E-01
60 singlet -79.700820 6.74 54390 183.860 3.06E-02 3.94E-01 -1.51E-01 8.65E-02 4.31E-01
61 singlet -79.700286 6.76 54507 183.464 9.13E-03 3.21E-02 -9.63E-02 2.11E-01 2.34E-01
62 singlet -79.700090 6.76 54550 183.319 9.17E-03 4.35E-02 -1.42E-01 1.82E-01 2.35E-01
63 singlet -79.699389 6.78 54704 182.804 1.32E-02 -1.42E-01 2.36E-01 5.89E-02 2.82E-01
64 singlet -79.697510 6.83 55116 181.436 3.82E-03 -1.48E-01 2.47E-02 -1.57E-02 1.51E-01
65 singlet -79.697272 6.84 55169 181.265 1.37E-02 -2.78E-01 -2.70E-04 6.78E-02 2.86E-01
66 singlet -79.696886 6.85 55253 180.986 1.28E-02 -3.97E-02 -2.47E-01 -1.18E-01 2.76E-01
67 singlet -79.695668 6.88 55521 180.115 1.00E-02 2.07E-01 -1.25E-01 3.32E-02 2.44E-01
68 singlet -79.694680 6.91 55737 179.414 3.92E-03 -2.97E-02 5.58E-02 -1.38E-01 1.52E-01
69 singlet -79.694314 6.92 55818 179.156 1.59E-02 -7.65E-02 1.43E-01 -2.59E-01 3.06E-01
70 singlet -79.693495 6.94 55998 178.581 2.28E-03 4.92E-02 5.84E-02 -8.71E-02 1.15E-01
71 singlet -79.691839 6.99 56361 177.430 2.07E-02 -3.09E-01 2.01E-02 1.57E-01 3.48E-01
72 singlet -79.691752 6.99 56380 177.370 2.57E-02 3.01E-01 -2.36E-01 5.95E-02 3.87E-01
73 singlet -79.690782 7.02 56593 176.702 1.41E-02 2.84E-01 -4.49E-03 -3.65E-02 2.86E-01
74 singlet -79.690078 7.04 56747 176.222 1.32E-02 -2.11E-01 -3.40E-02 1.75E-01 2.76E-01
75 singlet -79.689112 7.06 56959 175.565 7.62E-02 -6.54E-01 1.05E-01 3.84E-02 6.63E-01
76 singlet -79.688664 7.07 57058 175.263 1.51E-02 -2.51E-01 1.49E-01 4.12E-02 2.95E-01
77 singlet -79.687385 7.11 57338 174.405 2.67E-02 6.45E-02 -3.75E-02 -3.84E-01 3.91E-01
78 singlet -79.687072 7.12 57407 174.196 1.52E-02 2.06E-01 -9.26E-02 1.90E-01 2.95E-01
79 singlet -79.686611 7.13 57508 173.889 4.42E-02 2.22E-01 4.29E-02 -4.49E-01 5.03E-01
80 singlet -79.685343 7.16 57787 173.052 4.32E-02 -3.37E-01 1.33E-03 3.63E-01 4.96E-01
81 singlet -79.684871 7.18 57890 172.743 1.37E-02 -1.38E-02 -4.38E-02 -2.76E-01 2.79E-01
82 singlet -79.684332 7.19 58009 172.390 1.64E-02 -3.78E-02 -7.11E-02 -2.94E-01 3.05E-01
83 singlet -79.683495 7.21 58192 171.846 6.02E-03 2.18E-02 1.07E-01 1.48E-01 1.84E-01
84 singlet -79.682923 7.23 58318 171.476 1.23E-02 1.07E-01 1.15E-01 -2.10E-01 2.63E-01
85 singlet -79.682776 7.23 58350 171.382 5.79E-04 -3.08E-02 -3.18E-02 3.60E-02 5.71E-02
86 singlet -79.682088 7.25 58501 170.939 8.10E-04 -4.98E-02 3.04E-02 -3.39E-02 6.75E-02
87 singlet -79.681232 7.28 58689 170.392 1.11E-02 -3.51E-02 -2.06E-01 1.36E-01 2.49E-01
88 singlet -79.679500 7.32 59069 169.295 2.15E-02 3.41E-01 -3.82E-02 -4.83E-02 3.46E-01
89 singlet -79.678880 7.34 59205 168.906 6.30E-02 -3.33E-01 3.60E-01 -3.31E-01 5.92E-01
90 singlet -79.678320 7.36 59328 168.556 8.25E-02 6.37E-01 -9.99E-02 2.04E-01 6.76E-01
91 singlet -79.677481 7.38 59512 168.035 1.10E-02 -2.09E-01 1.02E-01 8.09E-02 2.47E-01
92 singlet -79.676627 7.40 59700 167.507 3.48E-02 -4.25E-01 -2.54E-02 -1.00E-01 4.38E-01
93 singlet -79.676449 7.41 59739 167.398 8.73E-03 1.06E-01 6.80E-02 1.79E-01 2.19E-01
94 singlet -79.676036 7.42 59829 167.144 1.00E-02 -9.79E-02 -1.57E-01 -1.43E-01 2.34E-01
95 singlet -79.675085 7.44 60038 166.563 1.10E-01 2.57E-01 -6.98E-01 -2.30E-01 7.79E-01
96 singlet -79.674366 7.46 60196 166.126 3.08E-02 2.55E-01 1.63E-01 -2.76E-01 4.10E-01
97 singlet -79.674254 7.47 60220 166.058 3.32E-02 7.82E-02 -4.07E-01 -9.60E-02 4.26E-01
98 singlet -79.673246 7.49 60442 165.451 2.82E-02 3.71E-01 3.23E-02 1.22E-01 3.92E-01
99 singlet -79.672989 7.50 60498 165.296 4.63E-02 -4.95E-03 -4.54E-01 -2.14E-01 5.02E-01
100 singlet -79.672426 7.52 60622 164.960 1.63E-02 1.20E-01 2.57E-01 8.79E-02 2.97E-01
101 singlet -79.671970 7.53 60722 164.687 1.73E-03 2.03E-02 3.31E-02 -8.86E-02 9.68E-02
102 singlet -79.671482 7.54 60829 164.397 1.10E-01 -2.05E-01 7.28E-01 1.59E-01 7.73E-01
103 singlet -79.670896 7.56 60957 164.051 2.95E-02 2.08E-01 -4.11E-02 3.37E-01 3.99E-01
104 singlet -79.670662 7.56 61009 163.913 1.40E-02 1.63E-01 9.58E-02 -1.99E-01 2.75E-01
105 singlet -79.670179 7.58 61115 163.628 4.98E-02 6.25E-02 -4.66E-01 2.17E-01 5.18E-01
106 singlet -79.669817 7.59 61194 163.416 6.23E-03 -1.82E-01 1.43E-02 -1.19E-03 1.83E-01
107 singlet -79.669215 7.60 61326 163.064 2.67E-02 -2.58E-01 -2.46E-01 -1.27E-01 3.79E-01
108 singlet -79.668994 7.61 61375 162.935 4.78E-02 -2.75E-01 -1.08E-01 4.11E-01 5.06E-01
109 singlet -79.668320 7.63 61523 162.543 3.98E-03 9.22E-03 1.33E-01 -5.87E-02 1.45E-01
110 singlet -79.668161 7.63 61558 162.451 2.30E-03 -1.77E-02 5.77E-02 9.31E-02 1.11E-01
111 singlet -79.667570 7.65 61687 162.110 3.17E-03 6.05E-02 1.07E-01 -4.20E-02 1.30E-01
112 singlet -79.667247 7.66 61758 161.923 4.85E-02 1.41E-01 4.69E-01 -1.34E-01 5.08E-01
113 singlet -79.666743 7.67 61869 161.634 2.97E-02 2.12E-01 3.22E-01 9.48E-02 3.97E-01
114 singlet -79.666316 7.68 61963 161.389 3.74E-03 9.57E-02 7.17E-02 7.46E-02 1.40E-01
115 singlet -79.665896 7.69 62055 161.149 1.03E-02 -1.81E-01 -1.18E-01 -8.99E-02 2.34E-01
116 singlet -79.665296 7.71 62186 160.809 1.55E-02 -2.70E-01 9.10E-02 3.04E-02 2.86E-01
117 singlet -79.664778 7.72 62300 160.515 3.05E-02 2.10E-01 2.33E-01 2.50E-01 4.02E-01
118 singlet -79.664327 7.74 62399 160.260 4.87E-02 3.22E-01 3.71E-02 -3.89E-01 5.07E-01
119 singlet -79.662282 7.79 62848 159.116 2.13E-02 3.36E-02 1.47E-03 -3.32E-01 3.34E-01
120 singlet -79.661924 7.80 62927 158.917 9.37E-03 -3.65E-03 -5.36E-02 2.14E-01 2.21E-01
121 singlet -79.661482 7.81 63024 158.673 2.63E-03 1.06E-01 -3.63E-02 3.17E-02 1.17E-01
122 singlet -79.661282 7.82 63067 158.562 1.72E-02 1.52E-01 -2.56E-01 -3.24E-02 2.99E-01
123 singlet -79.660887 7.83 63154 158.345 8.85E-03 2.26E-02 -1.57E-01 -1.43E-01 2.14E-01
124 singlet -79.660832 7.83 63166 158.314 2.15E-02 -8.10E-02 -2.07E-01 2.51E-01 3.35E-01
125 singlet -79.659982 7.85 63353 157.848 2.48E-04 -2.96E-02 1.56E-02 -1.30E-02 3.59E-02
126 singlet -79.659081 7.88 63550 157.357 2.40E-03 2.62E-02 -8.82E-02 -6.29E-02 1.11E-01
127 singlet -79.658555 7.89 63666 157.072 7.67E-04 5.76E-03 -4.94E-02 -3.86E-02 6.30E-02
128 singlet -79.658265 7.90 63729 156.915 2.61E-02 -3.41E-01 1.22E-01 -5.91E-02 3.67E-01
129 singlet -79.657402 7.92 63919 156.450 4.63E-03 -1.18E-02 -1.54E-01 -2.45E-03 1.54E-01
130 singlet -79.657243 7.93 63954 156.364 6.75E-03 -1.73E-01 6.79E-02 7.87E-03 1.86E-01
131 singlet -79.657181 7.93 63967 156.331 1.81E-02 -4.43E-02 1.87E-01 2.37E-01 3.05E-01
132 singlet -79.656844 7.94 64041 156.151 2.37E-02 -1.20E-01 -3.00E-01 1.32E-01 3.49E-01
133 singlet -79.656623 7.95 64090 156.033 1.06E-02 -1.34E-01 2.94E-02 -1.89E-01 2.33E-01
134 singlet -79.655821 7.97 64266 155.605 4.06E-02 -9.11E-02 1.55E-01 4.19E-01 4.56E-01
135 singlet -79.655285 7.98 64384 155.321 6.22E-03 3.53E-02 1.02E-01 1.41E-01 1.78E-01
136 singlet -79.654787 8.00 64493 155.057 3.19E-03 1.69E-02 2.91E-02 1.23E-01 1.27E-01
137 singlet -79.654411 8.01 64575 154.859 1.80E-02 2.95E-01 -2.38E-02 -6.59E-02 3.03E-01
138 singlet -79.653680 8.03 64736 154.476 1.35E-02 -1.05E-01 -9.40E-02 2.21E-01 2.62E-01
139 singlet -79.653533 8.03 64768 154.398 2.47E-02 2.57E-01 -2.40E-01 4.16E-02 3.54E-01
140 singlet -79.653116 8.04 64860 154.181 2.51E-02 1.44E-01 1.09E-01 3.07E-01 3.57E-01
141 singlet -79.652899 8.05 64907 154.068 1.43E-02 -2.62E-01 2.52E-02 -5.40E-02 2.69E-01
142 singlet -79.652046 8.07 65095 153.624 9.13E-03 1.91E-01 6.19E-02 -7.58E-02 2.14E-01
143 singlet -79.651230 8.09 65273 153.203 2.39E-02 -4.32E-02 3.00E-01 -1.68E-01 3.47E-01
144 singlet -79.651196 8.09 65281 153.186 7.52E-03 -1.40E-02 1.82E-01 -6.69E-02 1.94E-01
145 singlet -79.650420 8.11 65451 152.787 2.21E-02 -2.71E-01 -1.93E-01 1.80E-02 3.33E-01
146 singlet -79.649904 8.13 65565 152.523 1.81E-02 2.04E-02 4.11E-02 -2.98E-01 3.01E-01
147 singlet -79.649359 8.14 65684 152.245 1.36E-02 1.62E-01 -2.01E-01 -4.15E-02 2.61E-01
148 singlet -79.648663 8.16 65837 151.892 7.76E-03 1.08E-01 9.56E-02 -1.33E-01 1.97E-01
149 singlet -79.648535 8.17 65865 151.827 1.03E-02 -1.66E-01 -1.53E-01 -1.24E-02 2.27E-01
150 singlet -79.648091 8.18 65963 151.603 1.66E-02 -1.86E-01 -1.62E-01 -1.48E-01 2.88E-01
151 singlet -79.647993 8.18 65984 151.554 2.01E-02 1.80E-01 1.57E-01 2.07E-01 3.17E-01
152 singlet -79.647762 8.19 66035 151.437 1.12E-03 7.32E-02 6.91E-03 -1.46E-02 7.50E-02
153 singlet -79.647512 8.19 66090 151.311 6.85E-03 -1.13E-01 1.45E-01 2.32E-03 1.84E-01
154 singlet -79.647480 8.19 66097 151.295 2.89E-02 5.64E-02 3.74E-01 2.96E-02 3.79E-01
155 singlet -79.646690 8.22 66270 150.900 2.08E-02 -1.53E-01 1.17E-01 -2.56E-01 3.21E-01
156 singlet -79.646660 8.22 66277 150.884 6.29E-02 5.51E-01 9.19E-02 1.43E-02 5.59E-01
157 singlet -79.645731 8.24 66480 150.422 2.42E-03 -3.79E-02 9.88E-02 2.82E-02 1.09E-01
158 singlet -79.645471 8.25 66538 150.293 6.08E-04 -3.37E-02 -4.32E-02 -6.70E-04 5.48E-02
159 singlet -79.645297 8.25 66576 150.206 4.06E-03 -8.99E-02 1.00E-01 -4.40E-02 1.41E-01
160 singlet -79.644901 8.27 66663 150.011 2.33E-02 2.48E-01 2.49E-02 -2.31E-01 3.39E-01
161 singlet -79.644643 8.27 66719 149.884 4.15E-03 -3.96E-02 -1.35E-01 -2.14E-02 1.43E-01
162 singlet -79.643866 8.29 66890 149.501 1.59E-02 2.10E-01 -8.30E-02 1.66E-01 2.80E-01
163 singlet -79.643400 8.31 66992 149.273 2.41E-03 -4.24E-02 -8.21E-02 5.75E-02 1.08E-01
164 singlet -79.643243 8.31 67026 149.196 3.85E-02 1.37E-01 -3.37E-01 2.37E-01 4.35E-01
165 singlet -79.642365 8.33 67219 148.769 1.14E-02 5.28E-02 1.69E-01 -1.56E-01 2.36E-01
166 singlet -79.642103 8.34 67277 148.642 3.17E-02 3.71E-01 1.20E-01 5.03E-02 3.93E-01
167 singlet -79.641169 8.37 67482 148.190 6.52E-03 7.36E-02 -1.52E-01 -5.68E-02 1.78E-01
168 singlet -79.640990 8.37 67521 148.104 2.55E-03 -8.66E-02 -2.07E-02 -6.70E-02 1.11E-01
169 singlet -79.640154 8.39 67704 147.703 2.57E-02 3.03E-01 1.74E-01 -5.63E-02 3.54E-01
170 singlet -79.639923 8.40 67755 147.592 3.15E-03 1.74E-02 -6.77E-02 1.02E-01 1.23E-01
171 singlet -79.639243 8.42 67904 147.267 4.91E-03 -8.99E-03 1.23E-01 -9.17E-02 1.54E-01
172 singlet -79.638890 8.43 67982 147.099 7.04E-03 -9.86E-03 -1.70E-01 -6.90E-02 1.84E-01
173 singlet -79.638714 8.43 68020 147.016 9.81E-03 -1.20E-01 1.69E-01 6.50E-02 2.17E-01
174 singlet -79.638645 8.44 68036 146.983 4.12E-03 1.29E-01 -3.28E-02 4.52E-02 1.41E-01
175 singlet -79.637997 8.45 68178 146.677 1.21E-02 -1.83E-02 2.36E-01 5.03E-02 2.42E-01
176 singlet -79.637639 8.46 68256 146.508 3.16E-03 9.18E-02 -7.85E-02 2.59E-02 1.23E-01
177 singlet -79.637349 8.47 68320 146.371 4.84E-03 -4.57E-02 9.41E-02 1.11E-01 1.52E-01
178 singlet -79.636958 8.48 68406 146.188 3.89E-02 1.84E-01 3.21E-01 2.23E-01 4.32E-01
179 singlet -79.635614 8.52 68701 145.560 5.36E-04 -4.21E-02 -2.80E-02 2.76E-03 5.06E-02
180 singlet -79.635277 8.53 68775 145.404 4.03E-02 -3.91E-01 -1.07E-01 -1.69E-01 4.39E-01
181 singlet -79.634946 8.54 68848 145.250 2.47E-03 -1.01E-01 3.89E-02 8.20E-03 1.08E-01
182 singlet -79.634693 8.54 68903 145.133 7.57E-03 -1.41E-01 9.17E-02 8.79E-02 1.90E-01
183 singlet -79.634347 8.55 68979 144.973 2.41E-02 -1.29E-01 3.71E-02 -3.11E-01 3.39E-01
184 singlet -79.634261 8.55 68998 144.934 3.49E-03 -3.57E-02 -1.06E-01 6.31E-02 1.29E-01
185 singlet -79.633740 8.57 69112 144.694 3.91E-02 6.08E-02 1.23E-01 -4.09E-01 4.31E-01
186 singlet -79.633554 8.57 69153 144.609 7.94E-03 8.71E-02 -4.35E-02 -1.68E-01 1.94E-01
187 singlet -79.633369 8.58 69194 144.523 1.94E-02 -2.58E-01 3.45E-02 -1.56E-01 3.04E-01
188 singlet -79.632944 8.59 69287 144.329 7.94E-03 -1.26E-01 6.84E-02 1.30E-01 1.94E-01
189 singlet -79.632265 8.61 69436 144.019 4.14E-03 4.10E-02 1.10E-01 7.60E-02 1.40E-01
190 singlet -79.631914 8.62 69513 143.860 2.06E-02 -2.09E-01 2.06E-01 1.06E-01 3.12E-01
191 singlet -79.631684 8.62 69563 143.755 9.80E-03 -1.47E-01 1.44E-01 6.07E-02 2.15E-01
192 singlet -79.631124 8.64 69686 143.502 7.43E-03 2.80E-02 -1.47E-01 -1.12E-01 1.87E-01
193 singlet -79.630140 8.67 69902 143.058 2.33E-02 -2.54E-01 2.10E-01 2.21E-02 3.31E-01
194 singlet -79.629999 8.67 69933 142.995 1.54E-02 1.08E-01 -1.06E-01 -2.23E-01 2.70E-01
195 singlet -79.629886 8.67 69958 142.944 1.05E-02 -1.59E-01 1.43E-01 5.72E-02 2.22E-01
196 singlet -79.629610 8.68 70019 142.821 2.24E-02 -1.99E-01 1.91E-01 1.71E-01 3.24E-01
197 singlet -79.629396 8.69 70065 142.725 2.57E-02 -1.69E-01 9.96E-02 2.87E-01 3.48E-01
198 singlet -79.629105 8.69 70129 142.595 5.02E-03 -5.12E-02 1.09E-01 9.46E-02 1.53E-01
199 singlet -79.628766 8.70 70204 142.444 8.08E-03 -1.89E-01 2.22E-02 3.92E-02 1.94E-01
200 singlet -79.628557 8.71 70250 142.351 1.05E-02 1.64E-01 -1.09E-01 1.01E-01 2.22E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.41Osc. strength : 1.12E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -13.0623 98a -8.6022 1.08
96a -13.0144 98a -8.6022 73.75
96a -13.0144 100a -7.9694 20.24
96a -13.0144 101a -7.7374 3.06

2 singlet∆E (eV): 3.45Osc. strength : 2.68E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -12.8629 99a -8.2867 4.48
97a -12.8629 100a -7.9694 22.3
97a -12.8629 101a -7.7374 70.3

3 singlet∆E (eV): 3.45Osc. strength : 4.92E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -13.0623 100a -7.9694 1.37
96a -13.0144 98a -8.6022 21.5
96a -13.0144 99a -8.2867 5.2
96a -13.0144 100a -7.9694 61.97
96a -13.0144 101a -7.7374 7.89

4 singlet∆E (eV): 3.52Osc. strength : 1.75E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -12.8629 98a -8.6022 32.75
97a -12.8629 99a -8.2867 62.51
97a -12.8629 101a -7.7374 4.38

5 singlet∆E (eV): 3.62Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -13.4888 98a -8.6022 6.6
94a -13.2942 98a -8.6022 17.62
94a -13.2942 99a -8.2867 1.77
95a -13.0623 98a -8.6022 70.42

6 singlet∆E (eV): 3.77Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -13.4888 98a -8.6022 4.16
94a -13.2942 98a -8.6022 23.94
94a -13.2942 99a -8.2867 12.54
95a -13.0623 98a -8.6022 5.88
95a -13.0623 99a -8.2867 49.57
96a -13.0144 99a -8.2867 1.45

7 singlet∆E (eV): 3.82Osc. strength : 2.15E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -12.8629 98a -8.6022 66.69
97a -12.8629 99a -8.2867 32.15

8 singlet∆E (eV): 3.94Osc. strength : 2.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -13.4888 98a -8.6022 68.07
94a -13.2942 98a -8.6022 1.18
94a -13.2942 99a -8.2867 5.86
95a -13.0623 98a -8.6022 12.89
95a -13.0623 99a -8.2867 9.54

9 singlet∆E (eV): 4.01Osc. strength : 3.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -13.4888 98a -8.6022 16.59
94a -13.2942 98a -8.6022 55.22
95a -13.0623 98a -8.6022 6.83
95a -13.0623 99a -8.2867 19.12

10 singlet∆E (eV): 4.19Osc. strength : 2.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -13.4888 98a -8.6022 1.54
93a -13.4888 99a -8.2867 5.76
94a -13.2942 99a -8.2867 70.86
95a -13.0623 99a -8.2867 12.58
96a -13.0144 99a -8.2867 6.39

11 singlet∆E (eV): 4.23Osc. strength : 1.40E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -13.2942 99a -8.2867 2.88
95a -13.0623 99a -8.2867 5.98
96a -13.0144 98a -8.6022 2.94
96a -13.0144 99a -8.2867 85.06
96a -13.0144 100a -7.9694 2.47

12 singlet∆E (eV): 4.41Osc. strength : 2.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.8479 98a -8.6022 98.28

13 singlet∆E (eV): 4.48Osc. strength : 3.99E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.8479 99a -8.2867 1.5
93a -13.4888 98a -8.6022 1.55
93a -13.4888 99a -8.2867 85.91
94a -13.2942 99a -8.2867 3.77
95a -13.0623 99a -8.2867 1.06
95a -13.0623 100a -7.9694 1.79
97a -12.8629 100a -7.9694 1.41

14 singlet∆E (eV): 4.49Osc. strength : 2.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -13.4888 99a -8.2867 1.78
97a -12.8629 100a -7.9694 75.19
97a -12.8629 101a -7.7374 21.49

15 singlet∆E (eV): 4.56Osc. strength : 1.67E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -13.4888 100a -7.9694 8.6
95a -13.0623 100a -7.9694 83.88
96a -13.0144 100a -7.9694 2.01

16 singlet∆E (eV): 4.74Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -13.4888 100a -7.9694 8.52
94a -13.2942 100a -7.9694 58.82
95a -13.0623 101a -7.7374 26.54
96a -13.0144 101a -7.7374 2.17

17 singlet∆E (eV): 4.77Osc. strength : 5.87E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.8479 99a -8.2867 96.16
93a -13.4888 99a -8.2867 1.86

18 singlet∆E (eV): 4.81Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -13.4888 100a -7.9694 1.32
94a -13.2942 100a -7.9694 2.89
94a -13.2942 101a -7.7374 1.97
96a -13.0144 100a -7.9694 10.45
96a -13.0144 101a -7.7374 82.23

19 singlet∆E (eV): 4.83Osc. strength : 1.10E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -13.4888 100a -7.9694 14.06
93a -13.4888 101a -7.7374 2.5
94a -13.2942 100a -7.9694 9.73
94a -13.2942 101a -7.7374 23.66
95a -13.0623 100a -7.9694 2.12
95a -13.0623 101a -7.7374 41.53
96a -13.0144 101a -7.7374 3.12

20 singlet∆E (eV): 5.07Osc. strength : 2.12E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.8479 100a -7.9694 3.03
93a -13.4888 100a -7.9694 20.39
93a -13.4888 101a -7.7374 27.39
94a -13.2942 100a -7.9694 3.23
94a -13.2942 101a -7.7374 8.15
95a -13.0623 100a -7.9694 1.6
95a -13.0623 101a -7.7374 1.08
95a -13.0623 102a -7.2346 6.29
97a -12.8629 102a -7.2346 23.97

21 singlet∆E (eV): 5.08Osc. strength : 6.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.8479 100a -7.9694 1.75
93a -13.4888 100a -7.9694 12.89
93a -13.4888 101a -7.7374 15.07
94a -13.2942 100a -7.9694 3.63
95a -13.0623 102a -7.2346 2.7
96a -13.0144 102a -7.2346 1.42
97a -12.8629 102a -7.2346 57.78

22 singlet∆E (eV): 5.11Osc. strength : 6.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -13.4888 100a -7.9694 1.91
94a -13.2942 100a -7.9694 1.02
94a -13.2942 101a -7.7374 2.75
95a -13.0623 101a -7.7374 1.37
95a -13.0623 102a -7.2346 70.42
95a -13.0623 103a -6.7336 1.87
96a -13.0144 102a -7.2346 4.9
97a -12.8629 102a -7.2346 12.35

23 singlet∆E (eV): 5.19Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.8479 100a -7.9694 77.77
93a -13.4888 101a -7.7374 16.85
94a -13.2942 101a -7.7374 1.5
96a -13.0144 102a -7.2346 1.87

24 singlet∆E (eV): 5.21Osc. strength : 3.29E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.8479 100a -7.9694 12.57
93a -13.4888 100a -7.9694 4.57
93a -13.4888 101a -7.7374 14.89
94a -13.2942 101a -7.7374 25.59
94a -13.2942 102a -7.2346 3.58
95a -13.0623 100a -7.9694 1.08
95a -13.0623 101a -7.7374 2.26
96a -13.0144 102a -7.2346 28.42
97a -12.8629 102a -7.2346 1.52

25 singlet∆E (eV): 5.25Osc. strength : 2.49E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -13.4888 100a -7.9694 1.28
94a -13.2942 101a -7.7374 18.32
94a -13.2942 102a -7.2346 1.86
95a -13.0623 100a -7.9694 1.2
95a -13.0623 101a -7.7374 3.91
95a -13.0623 102a -7.2346 10.95
96a -13.0144 102a -7.2346 55.23

26 singlet∆E (eV): 5.36Osc. strength : 2.18E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -13.4888 100a -7.9694 1.8
94a -13.2942 100a -7.9694 2.32
94a -13.2942 101a -7.7374 5.83
94a -13.2942 102a -7.2346 74.8
94a -13.2942 103a -6.7336 1.12
95a -13.0623 101a -7.7374 4.29

27 singlet∆E (eV): 5.42Osc. strength : 1.94E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.8479 100a -7.9694 2.69
92a -13.8479 101a -7.7374 3.55
93a -13.4888 100a -7.9694 13.77
93a -13.4888 101a -7.7374 14.1
93a -13.4888 102a -7.2346 3.08
94a -13.2942 100a -7.9694 9.4
94a -13.2942 101a -7.7374 1.86
94a -13.2942 102a -7.2346 10.19
94a -13.2942 103a -6.7336 2.01
95a -13.0623 101a -7.7374 7.37

28 singlet∆E (eV): 5.47Osc. strength : 2.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.8479 101a -7.7374 91.08
93a -13.4888 101a -7.7374 2.03
94a -13.2942 102a -7.2346 1.37
95a -13.0623 103a -6.7336 1.81

29 singlet∆E (eV): 5.49Osc. strength : 3.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -14.8747 98a -8.6022 90.34
97a -12.8629 103a -6.7336 5.7

30 singlet∆E (eV): 5.50Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -14.8747 98a -8.6022 4.62
92a -13.8479 101a -7.7374 1.01
93a -13.4888 102a -7.2346 4.75
95a -13.0623 103a -6.7336 9.73
97a -12.8629 102a -7.2346 1.06
97a -12.8629 103a -6.7336 72.17
97a -12.8629 105a -5.8778 1.2

31 singlet∆E (eV): 5.53Osc. strength : 7.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -14.8747 98a -8.6022 1.04
93a -13.4888 102a -7.2346 37.99
93a -13.4888 103a -6.7336 1.77
95a -13.0623 101a -7.7374 1.39
95a -13.0623 102a -7.2346 1.5
95a -13.0623 103a -6.7336 31.44
96a -13.0144 103a -6.7336 2.99
97a -12.8629 103a -6.7336 14.57

32 singlet∆E (eV): 5.63Osc. strength : 5.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.8479 102a -7.2346 5.66
93a -13.4888 100a -7.9694 1.54
93a -13.4888 102a -7.2346 34.63
93a -13.4888 103a -6.7336 2.81
94a -13.2942 100a -7.9694 1.17
94a -13.2942 103a -6.7336 1.87
95a -13.0623 101a -7.7374 1.68
95a -13.0623 102a -7.2346 1.9
95a -13.0623 103a -6.7336 15.2
96a -13.0144 103a -6.7336 22.19

33 singlet∆E (eV): 5.65Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.8479 102a -7.2346 1.13
93a -13.4888 102a -7.2346 3.67
95a -13.0623 103a -6.7336 14.47
96a -13.0144 103a -6.7336 67.74
96a -13.0144 104a -6.1119 3.91

34 singlet∆E (eV): 5.76Osc. strength : 3.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.8479 102a -7.2346 6.8
93a -13.4888 102a -7.2346 1.03
94a -13.2942 102a -7.2346 1.47
94a -13.2942 103a -6.7336 77.83
95a -13.0623 104a -6.1119 1.25
95a -13.0623 106a -5.7316 1.61

35 singlet∆E (eV): 5.88Osc. strength : 2.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.1982 98a -8.6022 28.88
90a -15.1982 99a -8.2867 3.87
91a -14.8747 99a -8.2867 11.98
92a -13.8479 102a -7.2346 22.05
92a -13.8479 103a -6.7336 1.59
93a -13.4888 103a -6.7336 15.44
94a -13.2942 103a -6.7336 4.37
96a -13.0144 104a -6.1119 1.15

36 singlet∆E (eV): 5.91Osc. strength : 5.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.0833 101a -7.7374 1.02
90a -15.1982 98a -8.6022 18.41
90a -15.1982 99a -8.2867 6.93
91a -14.8747 99a -8.2867 17.87
91a -14.8747 101a -7.7374 1.16
92a -13.8479 102a -7.2346 18.54
92a -13.8479 103a -6.7336 2.19
93a -13.4888 103a -6.7336 19.06
94a -13.2942 103a -6.7336 2.09
95a -13.0623 103a -6.7336 1.12

37 singlet∆E (eV): 6.00Osc. strength : 9.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.0833 101a -7.7374 2.58
90a -15.1982 98a -8.6022 12.36
90a -15.1982 99a -8.2867 1.51
91a -14.8747 99a -8.2867 25.95
91a -14.8747 101a -7.7374 1.35
92a -13.8479 102a -7.2346 10.16
93a -13.4888 102a -7.2346 2.99
93a -13.4888 103a -6.7336 25.65
96a -13.0144 104a -6.1119 2.61

38 singlet∆E (eV): 6.04Osc. strength : 5.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.0833 101a -7.7374 1.79
90a -15.1982 98a -8.6022 6.07
90a -15.1982 99a -8.2867 1.34
91a -14.8747 99a -8.2867 14.14
91a -14.8747 101a -7.7374 1.05
92a -13.8479 102a -7.2346 13.78
92a -13.8479 103a -6.7336 7.72
93a -13.4888 102a -7.2346 4.46
93a -13.4888 103a -6.7336 20.62
94a -13.2942 102a -7.2346 1.04

39 singlet∆E (eV): 6.05Osc. strength : 8.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.1982 98a -8.6022 3.46
90a -15.1982 99a -8.2867 8.42
90a -15.1982 100a -7.9694 1.84
91a -14.8747 99a -8.2867 3.34
96a -13.0144 103a -6.7336 2.18
96a -13.0144 104a -6.1119 65.34
96a -13.0144 107a -5.4551 5.51

40 singlet∆E (eV): 6.12Osc. strength : 6.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3432 100a -7.9694 2.44
90a -15.1982 98a -8.6022 8.08
90a -15.1982 99a -8.2867 65.31
94a -13.2942 104a -6.1119 2.77
95a -13.0623 104a -6.1119 9.5
96a -13.0144 104a -6.1119 3.76

41 singlet∆E (eV): 6.12Osc. strength : 3.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -14.8747 100a -7.9694 5.06
91a -14.8747 101a -7.7374 3.43
97a -12.8629 103a -6.7336 2.42
97a -12.8629 104a -6.1119 3.14
97a -12.8629 105a -5.8778 61.34
97a -12.8629 106a -5.7316 6.43
97a -12.8629 107a -5.4551 3.15
97a -12.8629 108a -5.4355 5.91
97a -12.8629 109a -5.2378 2.27

42 singlet∆E (eV): 6.17Osc. strength : 4.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3432 100a -7.9694 1.36
90a -15.1982 98a -8.6022 5.76
90a -15.1982 99a -8.2867 7.22
90a -15.1982 100a -7.9694 1.14
93a -13.4888 103a -6.7336 1.54
93a -13.4888 104a -6.1119 3.91
93a -13.4888 107a -5.4551 1.19
94a -13.2942 104a -6.1119 14.41
95a -13.0623 104a -6.1119 55.18

43 singlet∆E (eV): 6.20Osc. strength : 3.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -14.8747 99a -8.2867 3.43
91a -14.8747 100a -7.9694 79.11
92a -13.8479 103a -6.7336 3.06
97a -12.8629 105a -5.8778 3.54
97a -12.8629 106a -5.7316 1.57

44 singlet∆E (eV): 6.25Osc. strength : 2.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -14.8747 100a -7.9694 3.63
92a -13.8479 102a -7.2346 5.2
92a -13.8479 103a -6.7336 66.43
92a -13.8479 106a -5.7316 2.94
93a -13.4888 102a -7.2346 1.29
94a -13.2942 106a -5.7316 2.33

45 singlet∆E (eV): 6.27Osc. strength : 3.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -13.0623 105a -5.8778 6.16
95a -13.0623 106a -5.7316 1.17
97a -12.8629 104a -6.1119 80.19
97a -12.8629 105a -5.8778 4.32
97a -12.8629 108a -5.4355 1.18

46 singlet∆E (eV): 6.30Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -14.8747 100a -7.9694 1.08
92a -13.8479 103a -6.7336 1.9
93a -13.4888 104a -6.1119 2.63
93a -13.4888 105a -5.8778 2.7
93a -13.4888 106a -5.7316 1.23
93a -13.4888 108a -5.4355 1.61
94a -13.2942 103a -6.7336 2.01
94a -13.2942 107a -5.4551 1.91
94a -13.2942 108a -5.4355 4.74
95a -13.0623 105a -5.8778 54.27

47 singlet∆E (eV): 6.38Osc. strength : 2.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.1982 100a -7.9694 1.42
91a -14.8747 99a -8.2867 1.37
91a -14.8747 100a -7.9694 3.44
91a -14.8747 101a -7.7374 19.55
94a -13.2942 105a -5.8778 3.1
95a -13.0623 105a -5.8778 2.02
97a -12.8629 105a -5.8778 4.6
97a -12.8629 106a -5.7316 52.08
97a -12.8629 112a -4.7925 1.04
97a -12.8629 115a -4.6505 1.12

48 singlet∆E (eV): 6.39Osc. strength : 7.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.1982 100a -7.9694 1.05
91a -14.8747 101a -7.7374 2.15
92a -13.8479 103a -6.7336 1.52
93a -13.4888 104a -6.1119 10.6
93a -13.4888 105a -5.8778 2.96
93a -13.4888 106a -5.7316 1.61
93a -13.4888 108a -5.4355 1.61
94a -13.2942 104a -6.1119 1.61
94a -13.2942 105a -5.8778 24.91
94a -13.2942 106a -5.7316 3.68

49 singlet∆E (eV): 6.43Osc. strength : 5.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.1982 100a -7.9694 2.96
91a -14.8747 99a -8.2867 2.73
91a -14.8747 101a -7.7374 45.44
93a -13.4888 103a -6.7336 1.38
93a -13.4888 106a -5.7316 1.25
94a -13.2942 105a -5.8778 3.91
95a -13.0623 105a -5.8778 4.05
95a -13.0623 106a -5.7316 9.81
95a -13.0623 107a -5.4551 1.24
95a -13.0623 108a -5.4355 1.77

50 singlet∆E (eV): 6.46Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -14.8747 101a -7.7374 1.71
93a -13.4888 103a -6.7336 1.65
93a -13.4888 104a -6.1119 14.02
93a -13.4888 107a -5.4551 1.33
94a -13.2942 104a -6.1119 30.19
94a -13.2942 105a -5.8778 2.02
95a -13.0623 104a -6.1119 19.18
95a -13.0623 105a -5.8778 2.34
95a -13.0623 106a -5.7316 12.24
95a -13.0623 107a -5.4551 2.15

51 singlet∆E (eV): 6.48Osc. strength : 4.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.1982 100a -7.9694 75.4
91a -14.8747 101a -7.7374 5.05
94a -13.2942 106a -5.7316 1.01
95a -13.0623 106a -5.7316 1.75
96a -13.0144 105a -5.8778 1.85

52 singlet∆E (eV): 6.52Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.1982 100a -7.9694 1.24
91a -14.8747 101a -7.7374 6.9
93a -13.4888 103a -6.7336 1.36
94a -13.2942 104a -6.1119 16.46
94a -13.2942 105a -5.8778 2.74
95a -13.0623 104a -6.1119 3.54
95a -13.0623 105a -5.8778 3.67
95a -13.0623 106a -5.7316 44.19
95a -13.0623 107a -5.4551 1.25
95a -13.0623 108a -5.4355 4.82

53 singlet∆E (eV): 6.58Osc. strength : 3.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -13.4888 104a -6.1119 50.02
93a -13.4888 105a -5.8778 1.06
94a -13.2942 104a -6.1119 23.1
94a -13.2942 105a -5.8778 1.79
94a -13.2942 106a -5.7316 5.19
94a -13.2942 107a -5.4551 1.05
95a -13.0623 105a -5.8778 3.21
95a -13.0623 106a -5.7316 3.06
95a -13.0623 108a -5.4355 1.62
95a -13.0623 110a -5.0692 1.41

54 singlet∆E (eV): 6.60Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.1982 100a -7.9694 1.78
95a -13.0623 105a -5.8778 2.4
96a -13.0144 104a -6.1119 4.92
96a -13.0144 105a -5.8778 64.36
96a -13.0144 107a -5.4551 9.11
96a -13.0144 108a -5.4355 6.67
96a -13.0144 109a -5.2378 2.61
96a -13.0144 110a -5.0692 2.56

55 singlet∆E (eV): 6.70Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.1474 98a -8.6022 33.33
89a -16.0833 98a -8.6022 7.53
91a -14.8747 102a -7.2346 2.74
93a -13.4888 104a -6.1119 2.17
93a -13.4888 106a -5.7316 3.07
94a -13.2942 105a -5.8778 12.05
94a -13.2942 106a -5.7316 24.96
96a -13.0144 106a -5.7316 3.52

56 singlet∆E (eV): 6.70Osc. strength : 5.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.1474 98a -8.6022 4.6
91a -14.8747 102a -7.2346 1.85
95a -13.0623 106a -5.7316 2.48
96a -13.0144 104a -6.1119 1.57
96a -13.0144 105a -5.8778 1.92
96a -13.0144 106a -5.7316 72.38
96a -13.0144 107a -5.4551 1.62
96a -13.0144 108a -5.4355 2.81
96a -13.0144 109a -5.2378 2.09
96a -13.0144 110a -5.0692 3

57 singlet∆E (eV): 6.70Osc. strength : 2.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -14.8747 101a -7.7374 1.83
91a -14.8747 102a -7.2346 82.28
91a -14.8747 103a -6.7336 2.28
94a -13.2942 106a -5.7316 3.31

58 singlet∆E (eV): 6.72Osc. strength : 2.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.1474 98a -8.6022 54.16
89a -16.0833 98a -8.6022 19.21
91a -14.8747 102a -7.2346 1.78
93a -13.4888 106a -5.7316 1.03
94a -13.2942 105a -5.8778 5.35
94a -13.2942 106a -5.7316 8.99
96a -13.0144 106a -5.7316 1.04

59 singlet∆E (eV): 6.73Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.1474 98a -8.6022 4.54
89a -16.0833 98a -8.6022 48.13
90a -15.1982 101a -7.7374 25.18
94a -13.2942 105a -5.8778 3.76
94a -13.2942 106a -5.7316 7.55
95a -13.0623 107a -5.4551 1.51
95a -13.0623 108a -5.4355 1.3

60 singlet∆E (eV): 6.74Osc. strength : 3.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.0833 98a -8.6022 15.14
90a -15.1982 100a -7.9694 1.2
90a -15.1982 101a -7.7374 59.34
93a -13.4888 105a -5.8778 1.46
94a -13.2942 105a -5.8778 1.55
94a -13.2942 106a -5.7316 3.05
97a -12.8629 107a -5.4551 5.2
97a -12.8629 109a -5.2378 1.07

61 singlet∆E (eV): 6.76Osc. strength : 9.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.1982 101a -7.7374 2.85
92a -13.8479 104a -6.1119 1.85
92a -13.8479 105a -5.8778 5.15
92a -13.8479 106a -5.7316 2.76
92a -13.8479 108a -5.4355 3.13
93a -13.4888 105a -5.8778 1.15
97a -12.8629 104a -6.1119 1.6
97a -12.8629 105a -5.8778 2.85
97a -12.8629 107a -5.4551 53.36
97a -12.8629 109a -5.2378 11.16

62 singlet∆E (eV): 6.76Osc. strength : 9.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.0833 98a -8.6022 2.96
90a -15.1982 101a -7.7374 2.52
92a -13.8479 103a -6.7336 1.69
92a -13.8479 104a -6.1119 8.77
92a -13.8479 105a -5.8778 21.17
92a -13.8479 106a -5.7316 11.66
92a -13.8479 107a -5.4551 2.6
92a -13.8479 108a -5.4355 13.25
92a -13.8479 109a -5.2378 2.22
92a -13.8479 110a -5.0692 2

63 singlet∆E (eV): 6.78Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -12.8629 105a -5.8778 9.3
97a -12.8629 106a -5.7316 3.64
97a -12.8629 108a -5.4355 63.85
97a -12.8629 109a -5.2378 9.53
97a -12.8629 111a -4.8500 1.16
97a -12.8629 114a -4.6732 3.49
97a -12.8629 115a -4.6505 1.2

64 singlet∆E (eV): 6.83Osc. strength : 3.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.0833 99a -8.2867 1.56
93a -13.4888 104a -6.1119 2.72
93a -13.4888 105a -5.8778 6.51
93a -13.4888 106a -5.7316 5.58
93a -13.4888 107a -5.4551 1.12
94a -13.2942 104a -6.1119 4.76
94a -13.2942 106a -5.7316 2.76
94a -13.2942 108a -5.4355 1.8
95a -13.0623 105a -5.8778 2.42
95a -13.0623 107a -5.4551 32.32

65 singlet∆E (eV): 6.84Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3432 98a -8.6022 10.01
92a -13.8479 104a -6.1119 3.52
93a -13.4888 105a -5.8778 26.55
93a -13.4888 107a -5.4551 1.77
93a -13.4888 108a -5.4355 5.37
94a -13.2942 107a -5.4551 1.75
94a -13.2942 109a -5.2378 3.25
95a -13.0623 106a -5.7316 1.11
95a -13.0623 107a -5.4551 2.1
95a -13.0623 108a -5.4355 11.79

66 singlet∆E (eV): 6.85Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -13.0623 107a -5.4551 3
95a -13.0623 108a -5.4355 1.34
96a -13.0144 104a -6.1119 3.79
96a -13.0144 105a -5.8778 18.81
96a -13.0144 106a -5.7316 3.43
96a -13.0144 107a -5.4551 46.44
96a -13.0144 108a -5.4355 3.36
96a -13.0144 109a -5.2378 3.81
96a -13.0144 110a -5.0692 5.05
96a -13.0144 111a -4.8500 3.07

67 singlet∆E (eV): 6.88Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -13.0623 107a -5.4551 1.12
95a -13.0623 108a -5.4355 2.03
95a -13.0623 109a -5.2378 1.66
96a -13.0144 105a -5.8778 5.79
96a -13.0144 106a -5.7316 4.51
96a -13.0144 107a -5.4551 8.65
96a -13.0144 108a -5.4355 52.72
96a -13.0144 109a -5.2378 12.76
96a -13.0144 110a -5.0692 2.12
96a -13.0144 111a -4.8500 2.38

68 singlet∆E (eV): 6.91Osc. strength : 3.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.8479 104a -6.1119 1.07
93a -13.4888 104a -6.1119 1.28
93a -13.4888 106a -5.7316 3.95
93a -13.4888 108a -5.4355 2.98
94a -13.2942 105a -5.8778 24.87
94a -13.2942 106a -5.7316 13
94a -13.2942 108a -5.4355 2.48
95a -13.0623 105a -5.8778 1.58
95a -13.0623 106a -5.7316 1.36
95a -13.0623 107a -5.4551 8.87

69 singlet∆E (eV): 6.92Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3432 98a -8.6022 7.24
92a -13.8479 104a -6.1119 18.94
92a -13.8479 106a -5.7316 5.23
92a -13.8479 108a -5.4355 1.23
93a -13.4888 105a -5.8778 5.73
93a -13.4888 106a -5.7316 19.34
93a -13.4888 107a -5.4551 1.48
94a -13.2942 105a -5.8778 4.15
94a -13.2942 106a -5.7316 2
94a -13.2942 107a -5.4551 2.57

70 singlet∆E (eV): 6.94Osc. strength : 2.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.0833 99a -8.2867 2.14
90a -15.1982 102a -7.2346 1.08
92a -13.8479 104a -6.1119 6.63
93a -13.4888 104a -6.1119 1.24
93a -13.4888 105a -5.8778 2.83
93a -13.4888 106a -5.7316 12.9
93a -13.4888 108a -5.4355 3.13
94a -13.2942 106a -5.7316 1.45
94a -13.2942 107a -5.4551 7.11
94a -13.2942 108a -5.4355 8.97

71 singlet∆E (eV): 6.99Osc. strength : 2.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3432 98a -8.6022 9.05
92a -13.8479 104a -6.1119 20.25
92a -13.8479 106a -5.7316 2.27
93a -13.4888 105a -5.8778 2.19
93a -13.4888 106a -5.7316 1.68
97a -12.8629 107a -5.4551 9.67
97a -12.8629 108a -5.4355 7.2
97a -12.8629 109a -5.2378 29.52
97a -12.8629 111a -4.8500 1.94
97a -12.8629 112a -4.7925 4.18

72 singlet∆E (eV): 6.99Osc. strength : 2.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3432 98a -8.6022 12.75
92a -13.8479 104a -6.1119 21.08
92a -13.8479 106a -5.7316 2.2
93a -13.4888 105a -5.8778 2.54
93a -13.4888 106a -5.7316 1.57
93a -13.4888 109a -5.2378 1.1
94a -13.2942 108a -5.4355 2.19
95a -13.0623 109a -5.2378 1.31
97a -12.8629 107a -5.4551 7.17
97a -12.8629 108a -5.4355 6.44

73 singlet∆E (eV): 7.02Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.0833 99a -8.2867 1.3
90a -15.1982 101a -7.7374 1
90a -15.1982 102a -7.2346 81.58
91a -14.8747 103a -6.7336 1.39
94a -13.2942 107a -5.4551 1.25
94a -13.2942 108a -5.4355 5

74 singlet∆E (eV): 7.04Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.0833 99a -8.2867 14.94
89a -16.0833 101a -7.7374 2.36
90a -15.1982 102a -7.2346 6.74
93a -13.4888 104a -6.1119 1.61
93a -13.4888 105a -5.8778 3.1
93a -13.4888 107a -5.4551 1.18
93a -13.4888 111a -4.8500 1.14
94a -13.2942 107a -5.4551 30.05
94a -13.2942 108a -5.4355 16.53
94a -13.2942 109a -5.2378 2.62

75 singlet∆E (eV): 7.06Osc. strength : 7.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3432 98a -8.6022 15.5
89a -16.0833 99a -8.2867 7.99
90a -15.1982 102a -7.2346 2.15
92a -13.8479 105a -5.8778 1.34
93a -13.4888 106a -5.7316 24.36
93a -13.4888 107a -5.4551 1.84
94a -13.2942 106a -5.7316 1.79
94a -13.2942 107a -5.4551 3.88
94a -13.2942 108a -5.4355 1.51
94a -13.2942 109a -5.2378 3.22

76 singlet∆E (eV): 7.07Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3432 98a -8.6022 4.18
93a -13.4888 106a -5.7316 2.49
95a -13.0623 110a -5.0692 1.92
96a -13.0144 106a -5.7316 3.52
96a -13.0144 107a -5.4551 1.24
96a -13.0144 108a -5.4355 3.59
96a -13.0144 109a -5.2378 28.43
96a -13.0144 110a -5.0692 31.24
96a -13.0144 112a -4.7925 1.04
96a -13.0144 113a -4.7325 5.42

77 singlet∆E (eV): 7.11Osc. strength : 2.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3432 98a -8.6022 2.43
88a -16.1474 99a -8.2867 37.25
89a -16.0833 99a -8.2867 11.19
91a -14.8747 103a -6.7336 12.95
94a -13.2942 107a -5.4551 7.35
95a -13.0623 107a -5.4551 3.28
95a -13.0623 109a -5.2378 10.59
95a -13.0623 111a -4.8500 2.11

78 singlet∆E (eV): 7.12Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3432 98a -8.6022 3.33
88a -16.1474 99a -8.2867 51.16
91a -14.8747 103a -6.7336 11.26
93a -13.4888 105a -5.8778 1.04
94a -13.2942 107a -5.4551 5.64
94a -13.2942 108a -5.4355 2.16
95a -13.0623 107a -5.4551 2.86
95a -13.0623 109a -5.2378 10.2
95a -13.0623 111a -4.8500 1.3

79 singlet∆E (eV): 7.13Osc. strength : 4.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.1474 99a -8.2867 2.35
89a -16.0833 99a -8.2867 10.83
91a -14.8747 103a -6.7336 6.19
93a -13.4888 105a -5.8778 16.38
93a -13.4888 106a -5.7316 2.87
93a -13.4888 108a -5.4355 7.31
94a -13.2942 106a -5.7316 1.27
94a -13.2942 108a -5.4355 20.24
94a -13.2942 109a -5.2378 2.06
94a -13.2942 110a -5.0692 1.56

80 singlet∆E (eV): 7.16Osc. strength : 4.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.1474 99a -8.2867 1.59
89a -16.0833 99a -8.2867 6.1
91a -14.8747 103a -6.7336 1.18
92a -13.8479 105a -5.8778 5.59
92a -13.8479 106a -5.7316 7.02
93a -13.4888 105a -5.8778 8.43
93a -13.4888 107a -5.4551 1.33
93a -13.4888 108a -5.4355 6.96
93a -13.4888 110a -5.0692 2.33
94a -13.2942 106a -5.7316 1.54

81 singlet∆E (eV): 7.18Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3432 98a -8.6022 2.11
88a -16.1474 99a -8.2867 1.72
89a -16.0833 99a -8.2867 12.86
91a -14.8747 102a -7.2346 1.51
91a -14.8747 103a -6.7336 49.04
92a -13.8479 105a -5.8778 3.76
92a -13.8479 106a -5.7316 4.45
94a -13.2942 106a -5.7316 1.01
94a -13.2942 107a -5.4551 3.83
95a -13.0623 107a -5.4551 2.06

82 singlet∆E (eV): 7.19Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.0833 99a -8.2867 3.59
91a -14.8747 103a -6.7336 5.25
92a -13.8479 104a -6.1119 2.21
92a -13.8479 105a -5.8778 17.37
92a -13.8479 106a -5.7316 23.15
93a -13.4888 105a -5.8778 1.19
93a -13.4888 107a -5.4551 10.02
93a -13.4888 108a -5.4355 12.58
93a -13.4888 109a -5.2378 2.62
94a -13.2942 107a -5.4551 1.2

83 singlet∆E (eV): 7.21Osc. strength : 6.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.0833 99a -8.2867 1.87
91a -14.8747 103a -6.7336 1.33
92a -13.8479 104a -6.1119 1.59
92a -13.8479 105a -5.8778 9.23
92a -13.8479 106a -5.7316 10.21
93a -13.4888 107a -5.4551 19.45
93a -13.4888 108a -5.4355 9.5
93a -13.4888 109a -5.2378 5.38
94a -13.2942 107a -5.4551 2.14
94a -13.2942 109a -5.2378 10.9

84 singlet∆E (eV): 7.23Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -12.8629 106a -5.7316 1.72
97a -12.8629 107a -5.4551 1.48
97a -12.8629 109a -5.2378 11.11
97a -12.8629 110a -5.0692 4.98
97a -12.8629 111a -4.8500 12.34
97a -12.8629 112a -4.7925 41.98
97a -12.8629 113a -4.7325 1.72
97a -12.8629 114a -4.6732 7.35
97a -12.8629 115a -4.6505 8
97a -12.8629 117a -4.3296 2.42

85 singlet∆E (eV): 7.23Osc. strength : 5.79E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.8479 105a -5.8778 1.48
93a -13.4888 107a -5.4551 2.01
95a -13.0623 108a -5.4355 1.02
95a -13.0623 109a -5.2378 1.6
95a -13.0623 110a -5.0692 1.07
96a -13.0144 107a -5.4551 5.11
96a -13.0144 108a -5.4355 21.2
96a -13.0144 109a -5.2378 24.12
96a -13.0144 110a -5.0692 27.35
96a -13.0144 115a -4.6505 3.21

86 singlet∆E (eV): 7.25Osc. strength : 8.10E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3432 99a -8.2867 2.39
97a -12.8629 107a -5.4551 1.81
97a -12.8629 108a -5.4355 3.92
97a -12.8629 110a -5.0692 43.31
97a -12.8629 111a -4.8500 24.08
97a -12.8629 112a -4.7925 2.54
97a -12.8629 113a -4.7325 1.57
97a -12.8629 114a -4.6732 8.53
97a -12.8629 115a -4.6505 3.18
97a -12.8629 117a -4.3296 1.32

87 singlet∆E (eV): 7.28Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3432 98a -8.6022 1.35
87a -16.3432 99a -8.2867 65.12
87a -16.3432 100a -7.9694 3.37
89a -16.0833 100a -7.9694 2.33
89a -16.0833 101a -7.7374 1.96
94a -13.2942 107a -5.4551 2.96
94a -13.2942 109a -5.2378 3.22
95a -13.0623 110a -5.0692 1.45
97a -12.8629 110a -5.0692 3.66
97a -12.8629 111a -4.8500 1.17

88 singlet∆E (eV): 7.32Osc. strength : 2.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3432 99a -8.2867 7.94
92a -13.8479 104a -6.1119 1.05
93a -13.4888 107a -5.4551 23.41
93a -13.4888 108a -5.4355 9.07
93a -13.4888 109a -5.2378 6.78
93a -13.4888 110a -5.0692 4.2
94a -13.2942 107a -5.4551 6.35
94a -13.2942 109a -5.2378 12.3
94a -13.2942 111a -4.8500 2.17
95a -13.0623 109a -5.2378 1.13

89 singlet∆E (eV): 7.34Osc. strength : 6.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3432 99a -8.2867 7.04
87a -16.3432 100a -7.9694 7.62
89a -16.0833 99a -8.2867 2.28
89a -16.0833 100a -7.9694 33.86
89a -16.0833 101a -7.7374 16.83
91a -14.8747 99a -8.2867 3.23
94a -13.2942 109a -5.2378 1.05
97a -12.8629 111a -4.8500 6.84
97a -12.8629 114a -4.6732 2.66

90 singlet∆E (eV): 7.36Osc. strength : 8.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3432 98a -8.6022 5.18
87a -16.3432 99a -8.2867 8.16
92a -13.8479 108a -5.4355 1.62
93a -13.4888 107a -5.4551 1.93
93a -13.4888 108a -5.4355 7.18
94a -13.2942 106a -5.7316 1.04
94a -13.2942 107a -5.4551 2.61
94a -13.2942 108a -5.4355 1.81
94a -13.2942 110a -5.0692 1.1
94a -13.2942 111a -4.8500 2.94

91 singlet∆E (eV): 7.38Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -13.0623 110a -5.0692 1.79
97a -12.8629 106a -5.7316 1.76
97a -12.8629 107a -5.4551 2.64
97a -12.8629 110a -5.0692 41.32
97a -12.8629 111a -4.8500 8.63
97a -12.8629 112a -4.7925 17.97
97a -12.8629 113a -4.7325 6.83
97a -12.8629 114a -4.6732 7.57
97a -12.8629 115a -4.6505 5.23
97a -12.8629 117a -4.3296 1

92 singlet∆E (eV): 7.40Osc. strength : 3.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3432 100a -7.9694 5.36
89a -16.0833 100a -7.9694 2.62
93a -13.4888 107a -5.4551 1.61
94a -13.2942 107a -5.4551 2.41
94a -13.2942 109a -5.2378 5
95a -13.0623 110a -5.0692 2.39
95a -13.0623 111a -4.8500 11.19
95a -13.0623 112a -4.7925 1.03
95a -13.0623 113a -4.7325 1.01
97a -12.8629 111a -4.8500 20.93

93 singlet∆E (eV): 7.41Osc. strength : 8.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -13.4888 107a -5.4551 1.83
93a -13.4888 108a -5.4355 1.12
94a -13.2942 107a -5.4551 3.33
94a -13.2942 109a -5.2378 7.97
94a -13.2942 112a -4.7925 2.31
94a -13.2942 114a -4.6732 2.04
95a -13.0623 109a -5.2378 1.8
95a -13.0623 110a -5.0692 1.97
95a -13.0623 111a -4.8500 15.97
95a -13.0623 112a -4.7925 9.93

94 singlet∆E (eV): 7.42Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.1474 100a -7.9694 17.44
88a -16.1474 101a -7.7374 8.73
88a -16.1474 102a -7.2346 31.97
88a -16.1474 103a -6.7336 2.68
90a -15.1982 103a -6.7336 14.9
92a -13.8479 105a -5.8778 3.99
92a -13.8479 108a -5.4355 4.79
92a -13.8479 109a -5.2378 1.02
95a -13.0623 111a -4.8500 2.31

95 singlet∆E (eV): 7.44Osc. strength : 1.10E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3432 98a -8.6022 1.49
87a -16.3432 100a -7.9694 9.73
88a -16.1474 100a -7.9694 3.78
89a -16.0833 99a -8.2867 1.98
89a -16.0833 100a -7.9694 9.86
90a -15.1982 103a -6.7336 13.62
93a -13.4888 107a -5.4551 3.03
94a -13.2942 109a -5.2378 1.47
95a -13.0623 111a -4.8500 4.72
95a -13.0623 112a -4.7925 7.65

96 singlet∆E (eV): 7.46Osc. strength : 3.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.1474 100a -7.9694 13.78
88a -16.1474 101a -7.7374 1.05
88a -16.1474 102a -7.2346 1.85
89a -16.0833 100a -7.9694 1.84
90a -15.1982 103a -6.7336 7.13
93a -13.4888 107a -5.4551 2.46
93a -13.4888 108a -5.4355 4.89
93a -13.4888 109a -5.2378 4.65
93a -13.4888 110a -5.0692 1.79
94a -13.2942 110a -5.0692 2.27

97 singlet∆E (eV): 7.47Osc. strength : 3.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3432 100a -7.9694 1.43
88a -16.1474 100a -7.9694 5.72
89a -16.0833 100a -7.9694 1.17
90a -15.1982 103a -6.7336 13.95
95a -13.0623 111a -4.8500 1.71
95a -13.0623 112a -4.7925 1.37
96a -13.0144 107a -5.4551 4.44
96a -13.0144 109a -5.2378 1.04
96a -13.0144 111a -4.8500 26.09
96a -13.0144 112a -4.7925 15.41

98 singlet∆E (eV): 7.49Osc. strength : 2.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3432 100a -7.9694 3.64
88a -16.1474 102a -7.2346 1.12
89a -16.0833 100a -7.9694 1.4
92a -13.8479 105a -5.8778 5.98
92a -13.8479 106a -5.7316 4.58
92a -13.8479 107a -5.4551 3.04
92a -13.8479 108a -5.4355 17.24
92a -13.8479 109a -5.2378 2.12
92a -13.8479 112a -4.7925 1.02
93a -13.4888 108a -5.4355 1.37

99 singlet∆E (eV): 7.50Osc. strength : 4.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3432 98a -8.6022 2.17
87a -16.3432 100a -7.9694 20.22
88a -16.1474 100a -7.9694 3.85
88a -16.1474 102a -7.2346 1.08
89a -16.0833 100a -7.9694 11.04
89a -16.0833 101a -7.7374 2.63
90a -15.1982 98a -8.6022 1.43
90a -15.1982 103a -6.7336 23.27
92a -13.8479 107a -5.4551 3.49
93a -13.4888 108a -5.4355 1.18

100 singlet∆E (eV): 7.52Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.1474 100a -7.9694 23.09
88a -16.1474 102a -7.2346 6.24
89a -16.0833 100a -7.9694 4.14
89a -16.0833 101a -7.7374 1.52
90a -15.1982 103a -6.7336 9.14
92a -13.8479 105a -5.8778 3.23
92a -13.8479 106a -5.7316 1.64
92a -13.8479 107a -5.4551 1.62
92a -13.8479 108a -5.4355 16.52
93a -13.4888 108a -5.4355 2.74

101 singlet∆E (eV): 7.53Osc. strength : 1.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.1474 100a -7.9694 22.14
88a -16.1474 101a -7.7374 4.08
88a -16.1474 102a -7.2346 16.62
88a -16.1474 103a -6.7336 1.08
89a -16.0833 100a -7.9694 8.15
89a -16.0833 101a -7.7374 6.39
90a -15.1982 103a -6.7336 1.19
92a -13.8479 106a -5.7316 1.66
92a -13.8479 108a -5.4355 3.66
93a -13.4888 107a -5.4551 1.63

102 singlet∆E (eV): 7.54Osc. strength : 1.10E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3432 98a -8.6022 1.19
87a -16.3432 100a -7.9694 6.47
88a -16.1474 100a -7.9694 2.38
89a -16.0833 99a -8.2867 2.6
89a -16.0833 100a -7.9694 3.83
89a -16.0833 101a -7.7374 11.37
92a -13.8479 108a -5.4355 1.34
93a -13.4888 112a -4.7925 1.78
94a -13.2942 110a -5.0692 5.33
94a -13.2942 112a -4.7925 7.38

103 singlet∆E (eV): 7.56Osc. strength : 2.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.1474 101a -7.7374 2.62
88a -16.1474 102a -7.2346 3.84
89a -16.0833 100a -7.9694 1.04
90a -15.1982 103a -6.7336 4.67
92a -13.8479 105a -5.8778 2.55
92a -13.8479 106a -5.7316 2.48
92a -13.8479 107a -5.4551 8.3
92a -13.8479 108a -5.4355 5.57
92a -13.8479 110a -5.0692 1
93a -13.4888 107a -5.4551 1.85

104 singlet∆E (eV): 7.56Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -13.2942 110a -5.0692 1.07
97a -12.8629 112a -4.7925 6.58
97a -12.8629 113a -4.7325 29
97a -12.8629 114a -4.6732 18.11
97a -12.8629 115a -4.6505 29.99
97a -12.8629 116a -4.4923 1.59
97a -12.8629 117a -4.3296 2.64
97a -12.8629 119a -4.0406 1.26
97a -12.8629 122a -3.6300 1.06

105 singlet∆E (eV): 7.58Osc. strength : 4.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -17.0775 98a -8.6022 1.11
87a -16.3432 100a -7.9694 2.41
89a -16.0833 100a -7.9694 8.08
89a -16.0833 101a -7.7374 19.97
92a -13.8479 105a -5.8778 1.53
92a -13.8479 107a -5.4551 1.11
92a -13.8479 108a -5.4355 3.87
93a -13.4888 108a -5.4355 1.7
94a -13.2942 110a -5.0692 23.53
94a -13.2942 112a -4.7925 3.09

106 singlet∆E (eV): 7.59Osc. strength : 6.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.8479 107a -5.4551 1.83
92a -13.8479 108a -5.4355 1.25
93a -13.4888 110a -5.0692 1.86
94a -13.2942 110a -5.0692 7.43
95a -13.0623 111a -4.8500 1.57
96a -13.0144 110a -5.0692 2.48
96a -13.0144 111a -4.8500 10.27
96a -13.0144 112a -4.7925 27.3
96a -13.0144 113a -4.7325 17.75
96a -13.0144 114a -4.6732 3.65

107 singlet∆E (eV): 7.60Osc. strength : 2.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3432 100a -7.9694 1.93
89a -16.0833 101a -7.7374 3.42
92a -13.8479 107a -5.4551 5.92
93a -13.4888 107a -5.4551 3.34
93a -13.4888 110a -5.0692 8.58
93a -13.4888 111a -4.8500 2.04
94a -13.2942 110a -5.0692 7.25
94a -13.2942 112a -4.7925 5.82
94a -13.2942 116a -4.4923 1.22
95a -13.0623 112a -4.7925 10.07

108 singlet∆E (eV): 7.61Osc. strength : 4.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3432 100a -7.9694 1.36
92a -13.8479 104a -6.1119 1.05
92a -13.8479 105a -5.8778 2.15
92a -13.8479 107a -5.4551 32.83
93a -13.4888 109a -5.2378 2.08
93a -13.4888 110a -5.0692 1.6
94a -13.2942 109a -5.2378 3.95
94a -13.2942 110a -5.0692 1.88
94a -13.2942 111a -4.8500 4.09
95a -13.0623 112a -4.7925 5.38

109 singlet∆E (eV): 7.63Osc. strength : 3.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.8479 107a -5.4551 2.33
95a -13.0623 115a -4.6505 1.53
97a -12.8629 109a -5.2378 3.48
97a -12.8629 110a -5.0692 1.63
97a -12.8629 112a -4.7925 3.38
97a -12.8629 113a -4.7325 43.37
97a -12.8629 114a -4.6732 1.54
97a -12.8629 115a -4.6505 33.56

110 singlet∆E (eV): 7.63Osc. strength : 2.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.5133 98a -8.6022 1.24
85a -17.2475 98a -8.6022 14.72
86a -17.0775 98a -8.6022 70.18
92a -13.8479 107a -5.4551 1.97
95a -13.0623 115a -4.6505 1.26

111 singlet∆E (eV): 7.65Osc. strength : 3.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -17.2475 98a -8.6022 1.14
86a -17.0775 98a -8.6022 2.87
94a -13.2942 110a -5.0692 1.17
95a -13.0623 113a -4.7325 2.92
95a -13.0623 115a -4.6505 11.36
96a -13.0144 109a -5.2378 8.07
96a -13.0144 110a -5.0692 1.71
96a -13.0144 111a -4.8500 19.68
96a -13.0144 113a -4.7325 21.73
96a -13.0144 114a -4.6732 14.59

112 singlet∆E (eV): 7.66Osc. strength : 4.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3432 100a -7.9694 3.05
89a -16.0833 101a -7.7374 2.49
92a -13.8479 107a -5.4551 1.54
92a -13.8479 109a -5.2378 1.09
93a -13.4888 108a -5.4355 1.08
93a -13.4888 111a -4.8500 1.34
93a -13.4888 115a -4.6505 1.11
94a -13.2942 109a -5.2378 2.56
94a -13.2942 110a -5.0692 4.42
94a -13.2942 111a -4.8500 8.67

113 singlet∆E (eV): 7.67Osc. strength : 2.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3432 100a -7.9694 2.82
89a -16.0833 101a -7.7374 1.72
92a -13.8479 107a -5.4551 9.6
92a -13.8479 109a -5.2378 6.67
93a -13.4888 109a -5.2378 1.21
93a -13.4888 110a -5.0692 6.32
94a -13.2942 111a -4.8500 42.37
94a -13.2942 112a -4.7925 1.18
94a -13.2942 114a -4.6732 1.53
95a -13.0623 113a -4.7325 1.32

114 singlet∆E (eV): 7.68Osc. strength : 3.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.5133 98a -8.6022 11.31
85a -17.2475 98a -8.6022 55.78
86a -17.0775 98a -8.6022 14.4
86a -17.0775 99a -8.2867 1.24
95a -13.0623 113a -4.7325 3.49
96a -13.0144 111a -4.8500 1.04
96a -13.0144 114a -4.6732 1.5

115 singlet∆E (eV): 7.69Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -13.2942 111a -4.8500 1.16
95a -13.0623 115a -4.6505 3.91
96a -13.0144 107a -5.4551 1.05
96a -13.0144 110a -5.0692 7.45
96a -13.0144 113a -4.7325 21.45
96a -13.0144 114a -4.6732 2.01
96a -13.0144 115a -4.6505 19.66
96a -13.0144 116a -4.4923 31.25
96a -13.0144 117a -4.3296 1.79

116 singlet∆E (eV): 7.71Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -17.2475 98a -8.6022 2.41
86a -17.0775 98a -8.6022 1.29
92a -13.8479 107a -5.4551 2.01
92a -13.8479 109a -5.2378 12.2
93a -13.4888 108a -5.4355 1.68
93a -13.4888 109a -5.2378 1.35
93a -13.4888 110a -5.0692 5.61
93a -13.4888 112a -4.7925 4.07
93a -13.4888 114a -4.6732 1.45
94a -13.2942 112a -4.7925 15.15

117 singlet∆E (eV): 7.72Osc. strength : 3.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.5133 98a -8.6022 2.65
85a -17.2475 98a -8.6022 3.2
92a -13.8479 107a -5.4551 4.21
92a -13.8479 108a -5.4355 1.27
92a -13.8479 110a -5.0692 1.08
93a -13.4888 107a -5.4551 1.28
93a -13.4888 108a -5.4355 1.36
93a -13.4888 109a -5.2378 1.6
93a -13.4888 110a -5.0692 2.63
93a -13.4888 113a -4.7325 1.73

118 singlet∆E (eV): 7.74Osc. strength : 4.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.1474 101a -7.7374 7.42
92a -13.8479 105a -5.8778 1.82
92a -13.8479 108a -5.4355 2.28
92a -13.8479 109a -5.2378 52.82
93a -13.4888 109a -5.2378 1.5
93a -13.4888 110a -5.0692 3.9
94a -13.2942 111a -4.8500 5.25
94a -13.2942 112a -4.7925 1.91
95a -13.0623 114a -4.6732 2.98

119 singlet∆E (eV): 7.79Osc. strength : 2.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -17.3171 98a -8.6022 1.43
84a -17.3171 99a -8.2867 4.06
86a -17.0775 99a -8.2867 8.57
88a -16.1474 101a -7.7374 1.2
89a -16.0833 99a -8.2867 1.05
93a -13.4888 110a -5.0692 4.72
93a -13.4888 111a -4.8500 5.75
93a -13.4888 116a -4.4923 1.29
94a -13.2942 112a -4.7925 13.06
94a -13.2942 113a -4.7325 10.36

120 singlet∆E (eV): 7.80Osc. strength : 9.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -12.8629 112a -4.7925 6.51
97a -12.8629 113a -4.7325 2.69
97a -12.8629 115a -4.6505 1.24
97a -12.8629 116a -4.4923 27.86
97a -12.8629 117a -4.3296 48.09
97a -12.8629 119a -4.0406 1.05
97a -12.8629 121a -3.9066 3.44

121 singlet∆E (eV): 7.81Osc. strength : 2.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -13.0623 114a -4.6732 1.45
95a -13.0623 115a -4.6505 1.15
96a -13.0144 111a -4.8500 2.57
96a -13.0144 112a -4.7925 33.13
96a -13.0144 113a -4.7325 3.74
96a -13.0144 114a -4.6732 29.15
96a -13.0144 115a -4.6505 22.5

122 singlet∆E (eV): 7.82Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.5133 98a -8.6022 2.18
93a -13.4888 109a -5.2378 1.98
93a -13.4888 110a -5.0692 2.09
93a -13.4888 111a -4.8500 28.07
93a -13.4888 112a -4.7925 14.99
93a -13.4888 114a -4.6732 3.01
94a -13.2942 113a -4.7325 8.52
94a -13.2942 115a -4.6505 10.73
94a -13.2942 119a -4.0406 1.74
95a -13.0623 117a -4.3296 4.69

123 singlet∆E (eV): 7.83Osc. strength : 8.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -17.0775 99a -8.2867 1.58
88a -16.1474 101a -7.7374 58.35
88a -16.1474 102a -7.2346 15.11
92a -13.8479 109a -5.2378 4.42
93a -13.4888 110a -5.0692 2.01
93a -13.4888 111a -4.8500 2.47
95a -13.0623 116a -4.4923 2.22

124 singlet∆E (eV): 7.83Osc. strength : 2.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -17.3171 98a -8.6022 9.83
84a -17.3171 99a -8.2867 20.06
86a -17.0775 98a -8.6022 1.35
86a -17.0775 99a -8.2867 37.69
88a -16.1474 101a -7.7374 6.44
88a -16.1474 102a -7.2346 1.84
89a -16.0833 101a -7.7374 2.44
93a -13.4888 111a -4.8500 1.15
94a -13.2942 112a -4.7925 2.4
94a -13.2942 113a -4.7325 1.47

125 singlet∆E (eV): 7.85Osc. strength : 2.48E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.1982 104a -6.1119 1.96
91a -14.8747 105a -5.8778 1.78
93a -13.4888 110a -5.0692 2.81
93a -13.4888 111a -4.8500 1.74
93a -13.4888 112a -4.7925 3.33
93a -13.4888 114a -4.6732 2.07
93a -13.4888 115a -4.6505 2.48
93a -13.4888 116a -4.4923 4.1
94a -13.2942 112a -4.7925 6.1
94a -13.2942 113a -4.7325 10.95

126 singlet∆E (eV): 7.88Osc. strength : 2.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.5133 98a -8.6022 2.32
93a -13.4888 107a -5.4551 1.11
93a -13.4888 110a -5.0692 2.94
93a -13.4888 111a -4.8500 5.29
93a -13.4888 112a -4.7925 3.19
93a -13.4888 114a -4.6732 2.58
93a -13.4888 115a -4.6505 9.61
94a -13.2942 111a -4.8500 2.63
94a -13.2942 113a -4.7325 10.31
94a -13.2942 114a -4.6732 3.51

127 singlet∆E (eV): 7.89Osc. strength : 7.67E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.5133 98a -8.6022 27.59
84a -17.3171 98a -8.6022 1.36
85a -17.2475 98a -8.6022 6.01
91a -14.8747 105a -5.8778 1.49
93a -13.4888 111a -4.8500 5.88
94a -13.2942 112a -4.7925 3.32
94a -13.2942 113a -4.7325 11.51
94a -13.2942 114a -4.6732 5.78
95a -13.0623 117a -4.3296 1.97
96a -13.0144 113a -4.7325 1.24

128 singlet∆E (eV): 7.90Osc. strength : 2.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.5133 98a -8.6022 20.65
85a -17.2475 98a -8.6022 4.15
93a -13.4888 112a -4.7925 1.97
94a -13.2942 115a -4.6505 1.07
95a -13.0623 116a -4.4923 2.18
96a -13.0144 111a -4.8500 1.58
96a -13.0144 113a -4.7325 3.11
96a -13.0144 114a -4.6732 10.39
96a -13.0144 115a -4.6505 17.66
96a -13.0144 116a -4.4923 25.44

129 singlet∆E (eV): 7.92Osc. strength : 4.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.5133 98a -8.6022 4.35
84a -17.3171 101a -7.7374 1.58
85a -17.2475 98a -8.6022 1.42
87a -16.3432 100a -7.9694 1.75
87a -16.3432 101a -7.7374 34.74
92a -13.8479 110a -5.0692 1.67
93a -13.4888 111a -4.8500 3.15
93a -13.4888 112a -4.7925 12.58
93a -13.4888 113a -4.7325 5.77
93a -13.4888 114a -4.6732 5.14

130 singlet∆E (eV): 7.93Osc. strength : 6.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.5133 98a -8.6022 7.61
85a -17.2475 98a -8.6022 2.2
87a -16.3432 101a -7.7374 4.38
89a -16.0833 102a -7.2346 1.26
91a -14.8747 105a -5.8778 12.06
93a -13.4888 110a -5.0692 1.66
93a -13.4888 111a -4.8500 5.73
93a -13.4888 112a -4.7925 3.24
94a -13.2942 111a -4.8500 1.51
94a -13.2942 112a -4.7925 4.72

131 singlet∆E (eV): 7.93Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.5133 98a -8.6022 2.44
87a -16.3432 100a -7.9694 1.24
87a -16.3432 101a -7.7374 13.96
91a -14.8747 105a -5.8778 2.3
92a -13.8479 110a -5.0692 4.83
93a -13.4888 112a -4.7925 8.07
93a -13.4888 113a -4.7325 10.03
93a -13.4888 115a -4.6505 1.73
94a -13.2942 113a -4.7325 4.06
94a -13.2942 114a -4.6732 3.58

132 singlet∆E (eV): 7.94Osc. strength : 2.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.5133 98a -8.6022 1.03
87a -16.3432 101a -7.7374 24.36
89a -16.0833 102a -7.2346 3.87
91a -14.8747 104a -6.1119 1.44
91a -14.8747 105a -5.8778 6.38
93a -13.4888 111a -4.8500 1.14
93a -13.4888 112a -4.7925 4.21
93a -13.4888 113a -4.7325 4.48
94a -13.2942 114a -4.6732 1.43
95a -13.0623 116a -4.4923 2.82

133 singlet∆E (eV): 7.95Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.5133 98a -8.6022 3.04
87a -16.3432 101a -7.7374 1.16
89a -16.0833 102a -7.2346 6.97
89a -16.0833 103a -6.7336 1.88
91a -14.8747 104a -6.1119 1.02
91a -14.8747 105a -5.8778 41.74
91a -14.8747 107a -5.4551 1.82
93a -13.4888 111a -4.8500 2.08
94a -13.2942 112a -4.7925 2.57
94a -13.2942 113a -4.7325 12.3

134 singlet∆E (eV): 7.97Osc. strength : 4.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.5133 98a -8.6022 1.21
91a -14.8747 104a -6.1119 1.56
92a -13.8479 107a -5.4551 4.16
92a -13.8479 108a -5.4355 3.59
92a -13.8479 110a -5.0692 49.21
92a -13.8479 111a -4.8500 1.89
92a -13.8479 113a -4.7325 1.02
92a -13.8479 116a -4.4923 5.67
93a -13.4888 115a -4.6505 1.17
94a -13.2942 113a -4.7325 1.95

135 singlet∆E (eV): 7.98Osc. strength : 6.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3432 102a -7.2346 2.56
87a -16.3432 103a -6.7336 1.4
89a -16.0833 102a -7.2346 4.61
90a -15.1982 104a -6.1119 49.19
91a -14.8747 104a -6.1119 20.28
91a -14.8747 105a -5.8778 4.72
92a -13.8479 110a -5.0692 1.16
93a -13.4888 114a -4.6732 1.05

136 singlet∆E (eV): 8.00Osc. strength : 3.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.5133 98a -8.6022 1.49
84a -17.3171 98a -8.6022 15.15
84a -17.3171 99a -8.2867 21.17
85a -17.2475 99a -8.2867 3.01
86a -17.0775 99a -8.2867 24.66
89a -16.0833 102a -7.2346 3.33
91a -14.8747 104a -6.1119 1.71
93a -13.4888 111a -4.8500 1.68
94a -13.2942 114a -4.6732 4.92
94a -13.2942 115a -4.6505 1.1

137 singlet∆E (eV): 8.01Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -17.3171 98a -8.6022 4.4
84a -17.3171 99a -8.2867 5.77
86a -17.0775 99a -8.2867 7.62
89a -16.0833 102a -7.2346 13.73
90a -15.1982 104a -6.1119 3.16
91a -14.8747 104a -6.1119 6.38
91a -14.8747 105a -5.8778 4.01
92a -13.8479 110a -5.0692 3.4
92a -13.8479 111a -4.8500 2.2
92a -13.8479 113a -4.7325 1.04

138 singlet∆E (eV): 8.03Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3432 102a -7.2346 1.97
89a -16.0833 102a -7.2346 16.23
90a -15.1982 104a -6.1119 21.65
91a -14.8747 104a -6.1119 5.26
91a -14.8747 105a -5.8778 7.63
92a -13.8479 110a -5.0692 4.42
92a -13.8479 111a -4.8500 1.2
93a -13.4888 112a -4.7925 4.8
93a -13.4888 113a -4.7325 6.01
93a -13.4888 116a -4.4923 1.11

139 singlet∆E (eV): 8.03Osc. strength : 2.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -17.3171 99a -8.2867 4.62
86a -17.0775 99a -8.2867 5.58
87a -16.3432 101a -7.7374 1.56
92a -13.8479 111a -4.8500 1.38
93a -13.4888 111a -4.8500 3.42
93a -13.4888 112a -4.7925 6.43
93a -13.4888 113a -4.7325 1.54
93a -13.4888 114a -4.6732 11.73
93a -13.4888 115a -4.6505 11.19
93a -13.4888 116a -4.4923 2.46

140 singlet∆E (eV): 8.04Osc. strength : 2.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -17.2475 99a -8.2867 1.25
86a -17.0775 99a -8.2867 1.43
89a -16.0833 102a -7.2346 5.58
90a -15.1982 104a -6.1119 1.92
91a -14.8747 104a -6.1119 3.71
91a -14.8747 106a -5.7316 7.18
92a -13.8479 111a -4.8500 2.23
92a -13.8479 113a -4.7325 1.03
93a -13.4888 113a -4.7325 15.64
93a -13.4888 114a -4.6732 2.35

141 singlet∆E (eV): 8.05Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.0833 102a -7.2346 25.77
90a -15.1982 104a -6.1119 3.33
91a -14.8747 104a -6.1119 36.92
91a -14.8747 106a -5.7316 1.39
91a -14.8747 107a -5.4551 2.12
92a -13.8479 111a -4.8500 2.1
93a -13.4888 113a -4.7325 2.97
93a -13.4888 115a -4.6505 5.87
94a -13.2942 116a -4.4923 1.45
95a -13.0623 117a -4.3296 2.42

142 singlet∆E (eV): 8.07Osc. strength : 9.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.0833 102a -7.2346 4.51
91a -14.8747 104a -6.1119 1.37
91a -14.8747 106a -5.7316 3.45
92a -13.8479 111a -4.8500 5.11
92a -13.8479 112a -4.7925 4.77
93a -13.4888 112a -4.7925 1.89
93a -13.4888 114a -4.6732 11.93
93a -13.4888 115a -4.6505 23.56
93a -13.4888 116a -4.4923 9.35
94a -13.2942 112a -4.7925 1.74

143 singlet∆E (eV): 8.09Osc. strength : 2.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.5133 100a -7.9694 1.64
85a -17.2475 99a -8.2867 3.15
96a -13.0144 116a -4.4923 1.21
96a -13.0144 117a -4.3296 18.77
97a -12.8629 117a -4.3296 4.1
97a -12.8629 118a -4.0934 24.51
97a -12.8629 119a -4.0406 14.88
97a -12.8629 121a -3.9066 4.41
97a -12.8629 122a -3.6300 2.29
97a -12.8629 124a -3.4430 1.87

144 singlet∆E (eV): 8.09Osc. strength : 7.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.5133 100a -7.9694 2.08
95a -13.0623 117a -4.3296 2.11
96a -13.0144 114a -4.6732 1.59
96a -13.0144 116a -4.4923 3
96a -13.0144 117a -4.3296 51.8
96a -13.0144 118a -4.0934 1.15
96a -13.0144 120a -3.9298 2.31
96a -13.0144 121a -3.9066 1.6
97a -12.8629 117a -4.3296 1.67
97a -12.8629 118a -4.0934 10.48

145 singlet∆E (eV): 8.11Osc. strength : 2.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -17.3171 100a -7.9694 2.66
84a -17.3171 101a -7.7374 8.28
86a -17.0775 100a -7.9694 1.11
86a -17.0775 101a -7.7374 1.74
87a -16.3432 101a -7.7374 2.61
89a -16.0833 102a -7.2346 3.93
91a -14.8747 104a -6.1119 4.02
91a -14.8747 106a -5.7316 39.4
91a -14.8747 108a -5.4355 2.5
92a -13.8479 110a -5.0692 1.06

146 singlet∆E (eV): 8.13Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -18.5740 99a -8.2867 1.67
83a -17.5133 98a -8.6022 1.39
83a -17.5133 100a -7.9694 7.37
83a -17.5133 101a -7.7374 1.05
85a -17.2475 99a -8.2867 61.33
85a -17.2475 100a -7.9694 1.74
92a -13.8479 111a -4.8500 1.37
93a -13.4888 111a -4.8500 1.21
95a -13.0623 117a -4.3296 2.75
96a -13.0144 117a -4.3296 2.95

147 singlet∆E (eV): 8.14Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -17.2475 99a -8.2867 4.75
92a -13.8479 111a -4.8500 10.66
92a -13.8479 112a -4.7925 2.51
92a -13.8479 115a -4.6505 1.74
93a -13.4888 112a -4.7925 1.05
93a -13.4888 114a -4.6732 4.96
93a -13.4888 115a -4.6505 2.57
93a -13.4888 116a -4.4923 2.07
93a -13.4888 117a -4.3296 1.4
94a -13.2942 116a -4.4923 21.35

148 singlet∆E (eV): 8.16Osc. strength : 7.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -17.5877 98a -8.6022 1.14
83a -17.5133 99a -8.2867 3.6
83a -17.5133 100a -7.9694 31.52
83a -17.5133 101a -7.7374 4.44
84a -17.3171 98a -8.6022 1.56
84a -17.3171 100a -7.9694 2.11
84a -17.3171 101a -7.7374 2.23
85a -17.2475 99a -8.2867 10.19
85a -17.2475 100a -7.9694 14.34
86a -17.0775 101a -7.7374 1.07

149 singlet∆E (eV): 8.17Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.5133 100a -7.9694 5.81
84a -17.3171 98a -8.6022 7.38
84a -17.3171 99a -8.2867 3.58
84a -17.3171 100a -7.9694 7.38
84a -17.3171 101a -7.7374 22.64
85a -17.2475 100a -7.9694 1.41
86a -17.0775 100a -7.9694 3.25
86a -17.0775 101a -7.7374 5.46
87a -16.3432 101a -7.7374 2
91a -14.8747 106a -5.7316 8.52

150 singlet∆E (eV): 8.18Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -17.3171 98a -8.6022 6.35
84a -17.3171 99a -8.2867 3.2
91a -14.8747 106a -5.7316 7.07
92a -13.8479 112a -4.7925 1.69
93a -13.4888 112a -4.7925 3.12
93a -13.4888 114a -4.6732 4.07
94a -13.2942 116a -4.4923 7.78
94a -13.2942 118a -4.0934 1.38
95a -13.0623 116a -4.4923 3.05
95a -13.0623 117a -4.3296 2.2

151 singlet∆E (eV): 8.18Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -18.0459 98a -8.6022 1.06
82a -17.5877 98a -8.6022 3.9
83a -17.5133 100a -7.9694 1.75
84a -17.3171 98a -8.6022 1.27
84a -17.3171 99a -8.2867 1.85
84a -17.3171 100a -7.9694 1.13
84a -17.3171 101a -7.7374 3.01
91a -14.8747 106a -5.7316 9.66
92a -13.8479 111a -4.8500 2.73
92a -13.8479 112a -4.7925 1.21

152 singlet∆E (eV): 8.19Osc. strength : 1.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -17.8352 98a -8.6022 1.01
82a -17.5877 98a -8.6022 9.92
83a -17.5133 100a -7.9694 1.4
92a -13.8479 106a -5.7316 1
92a -13.8479 110a -5.0692 1.8
92a -13.8479 111a -4.8500 3.93
92a -13.8479 112a -4.7925 31.87
92a -13.8479 114a -4.6732 5.32
92a -13.8479 115a -4.6505 5.34
92a -13.8479 116a -4.4923 2.27

153 singlet∆E (eV): 8.19Osc. strength : 6.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -18.3619 98a -8.6022 1.46
81a -17.8352 98a -8.6022 10.64
82a -17.5877 98a -8.6022 55.49
84a -17.3171 99a -8.2867 1.14
92a -13.8479 111a -4.8500 5.26
92a -13.8479 112a -4.7925 6.53
93a -13.4888 116a -4.4923 1.05
94a -13.2942 116a -4.4923 1.48
95a -13.0623 118a -4.0934 1.76

154 singlet∆E (eV): 8.19Osc. strength : 2.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -17.8352 98a -8.6022 1.08
82a -17.5877 98a -8.6022 9.53
91a -14.8747 106a -5.7316 2.37
92a -13.8479 111a -4.8500 4.63
92a -13.8479 112a -4.7925 1.56
92a -13.8479 113a -4.7325 1.11
93a -13.4888 114a -4.6732 1.78
93a -13.4888 116a -4.4923 1.29
95a -13.0623 118a -4.0934 6.66
96a -13.0144 111a -4.8500 1.59

155 singlet∆E (eV): 8.22Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -17.8352 98a -8.6022 3.56
84a -17.3171 98a -8.6022 15.09
84a -17.3171 99a -8.2867 12.09
84a -17.3171 100a -7.9694 1.02
84a -17.3171 101a -7.7374 6.02
85a -17.2475 99a -8.2867 1.27
86a -17.0775 100a -7.9694 1.47
86a -17.0775 102a -7.2346 2.06
87a -16.3432 102a -7.2346 4.21
91a -14.8747 106a -5.7316 2.08

156 singlet∆E (eV): 8.22Osc. strength : 6.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -17.8352 98a -8.6022 2.85
84a -17.3171 98a -8.6022 18.39
84a -17.3171 99a -8.2867 8.36
86a -17.0775 101a -7.7374 3.37
86a -17.0775 102a -7.2346 7.01
87a -16.3432 102a -7.2346 3.99
92a -13.8479 111a -4.8500 14.97
92a -13.8479 112a -4.7925 1.39
92a -13.8479 113a -4.7325 8.23
92a -13.8479 114a -4.6732 1.17

157 singlet∆E (eV): 8.24Osc. strength : 2.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -13.4888 116a -4.4923 8.41
93a -13.4888 117a -4.3296 1.02
94a -13.2942 116a -4.4923 3.41
94a -13.2942 117a -4.3296 6.26
95a -13.0623 120a -3.9298 1.95
97a -12.8629 115a -4.6505 1.86
97a -12.8629 118a -4.0934 32.53
97a -12.8629 119a -4.0406 16.11
97a -12.8629 120a -3.9298 2.82
97a -12.8629 122a -3.6300 1.33

158 singlet∆E (eV): 8.25Osc. strength : 6.08E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -17.0775 102a -7.2346 1.33
87a -16.3432 102a -7.2346 5.43
92a -13.8479 111a -4.8500 1.1
92a -13.8479 115a -4.6505 1.57
93a -13.4888 115a -4.6505 1.62
93a -13.4888 116a -4.4923 13.64
93a -13.4888 117a -4.3296 1.76
94a -13.2942 116a -4.4923 8.42
94a -13.2942 117a -4.3296 14.68
95a -13.0623 116a -4.4923 1.34

159 singlet∆E (eV): 8.25Osc. strength : 4.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3432 102a -7.2346 1.18
92a -13.8479 113a -4.7325 1.83
95a -13.0623 118a -4.0934 5.77
95a -13.0623 119a -4.0406 1.46
96a -13.0144 118a -4.0934 69.96
96a -13.0144 119a -4.0406 1.08
96a -13.0144 120a -3.9298 2.95
96a -13.0144 127a -3.2872 1.18
96a -13.0144 128a -3.2087 1.68

160 singlet∆E (eV): 8.27Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -17.0775 101a -7.7374 2.63
86a -17.0775 102a -7.2346 7.45
87a -16.3432 102a -7.2346 33.21
90a -15.1982 104a -6.1119 2.7
92a -13.8479 113a -4.7325 5.05
92a -13.8479 115a -4.6505 11.51
92a -13.8479 116a -4.4923 1.01
93a -13.4888 115a -4.6505 1.4
94a -13.2942 116a -4.4923 2.12
94a -13.2942 117a -4.3296 9.4

161 singlet∆E (eV): 8.27Osc. strength : 4.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -17.3171 101a -7.7374 1.77
84a -17.3171 102a -7.2346 1.73
85a -17.2475 102a -7.2346 2.5
86a -17.0775 100a -7.9694 4.84
86a -17.0775 101a -7.7374 5.21
86a -17.0775 102a -7.2346 30.12
86a -17.0775 103a -6.7336 2.28
87a -16.3432 102a -7.2346 25.2
90a -15.1982 104a -6.1119 1.77
92a -13.8479 111a -4.8500 2.94

162 singlet∆E (eV): 8.29Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -17.0775 102a -7.2346 3.9
87a -16.3432 102a -7.2346 2.47
88a -16.1474 103a -6.7336 1.66
92a -13.8479 111a -4.8500 1.44
92a -13.8479 113a -4.7325 55.76
92a -13.8479 114a -4.6732 1.93
92a -13.8479 115a -4.6505 8.36
93a -13.4888 113a -4.7325 4.93
93a -13.4888 115a -4.6505 2.15

163 singlet∆E (eV): 8.31Osc. strength : 2.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -17.0775 102a -7.2346 1.09
92a -13.8479 111a -4.8500 1.2
92a -13.8479 113a -4.7325 1.26
92a -13.8479 115a -4.6505 3.85
93a -13.4888 111a -4.8500 1.22
93a -13.4888 113a -4.7325 1.34
93a -13.4888 115a -4.6505 1.37
93a -13.4888 116a -4.4923 4.3
93a -13.4888 117a -4.3296 2.35
93a -13.4888 119a -4.0406 4.01

164 singlet∆E (eV): 8.31Osc. strength : 3.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.8479 115a -4.6505 1.28
93a -13.4888 119a -4.0406 1.24
94a -13.2942 119a -4.0406 1.32
95a -13.0623 119a -4.0406 6.1
95a -13.0623 121a -3.9066 1.41
97a -12.8629 114a -4.6732 1.44
97a -12.8629 119a -4.0406 1.18
97a -12.8629 120a -3.9298 50.57
97a -12.8629 124a -3.4430 9.93
97a -12.8629 125a -3.3055 1.28

165 singlet∆E (eV): 8.33Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -17.2475 102a -7.2346 2.01
86a -17.0775 100a -7.9694 2.4
87a -16.3432 102a -7.2346 4.17
88a -16.1474 103a -6.7336 1.37
92a -13.8479 108a -5.4355 2.05
92a -13.8479 112a -4.7925 10.18
92a -13.8479 115a -4.6505 20.73
92a -13.8479 116a -4.4923 1.98
93a -13.4888 114a -4.6732 1.04
93a -13.4888 116a -4.4923 3.65

166 singlet∆E (eV): 8.34Osc. strength : 3.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -17.0775 100a -7.9694 3.69
91a -14.8747 106a -5.7316 1.11
92a -13.8479 112a -4.7925 2.61
92a -13.8479 114a -4.6732 1.09
92a -13.8479 115a -4.6505 4.49
93a -13.4888 114a -4.6732 1.27
93a -13.4888 116a -4.4923 2.7
93a -13.4888 119a -4.0406 3.81
94a -13.2942 117a -4.3296 1.18
94a -13.2942 118a -4.0934 5.68

167 singlet∆E (eV): 8.37Osc. strength : 6.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -17.8352 98a -8.6022 3.23
95a -13.0623 119a -4.0406 1.46
95a -13.0623 120a -3.9298 1.99
95a -13.0623 121a -3.9066 1.34
97a -12.8629 113a -4.7325 1
97a -12.8629 117a -4.3296 3.69
97a -12.8629 118a -4.0934 3.8
97a -12.8629 119a -4.0406 9.87
97a -12.8629 120a -3.9298 7.67
97a -12.8629 121a -3.9066 25.55

168 singlet∆E (eV): 8.37Osc. strength : 2.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -18.9481 98a -8.6022 3.12
78a -18.5740 99a -8.2867 1.55
79a -18.3619 98a -8.6022 2.24
80a -18.0459 99a -8.2867 2.09
81a -17.8352 98a -8.6022 49.54
82a -17.5877 98a -8.6022 9.98
82a -17.5877 99a -8.2867 4.37
84a -17.3171 98a -8.6022 4.99
84a -17.3171 99a -8.2867 1.96
95a -13.0623 120a -3.9298 1.26

169 singlet∆E (eV): 8.39Osc. strength : 2.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -17.8352 98a -8.6022 2.03
89a -16.0833 103a -6.7336 1.12
92a -13.8479 112a -4.7925 1.46
92a -13.8479 114a -4.6732 2.21
92a -13.8479 115a -4.6505 1.98
93a -13.4888 116a -4.4923 1.97
93a -13.4888 117a -4.3296 1.91
94a -13.2942 117a -4.3296 6.54
94a -13.2942 118a -4.0934 24.4
94a -13.2942 119a -4.0406 2.88

170 singlet∆E (eV): 8.40Osc. strength : 3.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -17.0775 102a -7.2346 2.75
90a -15.1982 105a -5.8778 1.23
92a -13.8479 110a -5.0692 2.28
92a -13.8479 111a -4.8500 4.6
92a -13.8479 114a -4.6732 61.71
92a -13.8479 116a -4.4923 6.21
92a -13.8479 117a -4.3296 1.76
92a -13.8479 119a -4.0406 1.13
93a -13.4888 117a -4.3296 1.06
94a -13.2942 118a -4.0934 1.42

171 singlet∆E (eV): 8.42Osc. strength : 4.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.0833 103a -6.7336 2.57
97a -12.8629 118a -4.0934 2.22
97a -12.8629 119a -4.0406 29.87
97a -12.8629 120a -3.9298 3.89
97a -12.8629 121a -3.9066 39.23
97a -12.8629 122a -3.6300 4.99
97a -12.8629 123a -3.4922 1.41
97a -12.8629 124a -3.4430 1.59
97a -12.8629 127a -3.2872 4.1
97a -12.8629 128a -3.2087 2.27

172 singlet∆E (eV): 8.43Osc. strength : 7.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -18.5740 99a -8.2867 1.74
80a -18.0459 98a -8.6022 5.68
80a -18.0459 99a -8.2867 1.81
81a -17.8352 99a -8.2867 1.12
84a -17.3171 101a -7.7374 1.4
86a -17.0775 100a -7.9694 18.85
89a -16.0833 103a -6.7336 1.84
92a -13.8479 114a -4.6732 3.72
93a -13.4888 117a -4.3296 24.51
93a -13.4888 121a -3.9066 1.12

173 singlet∆E (eV): 8.43Osc. strength : 9.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.0833 102a -7.2346 2.23
89a -16.0833 103a -6.7336 53.97
90a -15.1982 105a -5.8778 1.01
91a -14.8747 104a -6.1119 3.9
91a -14.8747 105a -5.8778 1.01
91a -14.8747 107a -5.4551 1.86
91a -14.8747 108a -5.4355 3.74
95a -13.0623 121a -3.9066 2.33
96a -13.0144 119a -4.0406 4.19
96a -13.0144 121a -3.9066 4.22

174 singlet∆E (eV): 8.44Osc. strength : 4.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -17.3171 101a -7.7374 1.5
85a -17.2475 100a -7.9694 1.3
86a -17.0775 100a -7.9694 16.82
86a -17.0775 102a -7.2346 1.16
89a -16.0833 103a -6.7336 9.82
96a -13.0144 113a -4.7325 1.01
96a -13.0144 117a -4.3296 1.15
96a -13.0144 119a -4.0406 14.83
96a -13.0144 121a -3.9066 21.61
96a -13.0144 122a -3.6300 1.8

175 singlet∆E (eV): 8.45Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -18.5740 99a -8.2867 1.16
80a -18.0459 98a -8.6022 1.58
80a -18.0459 99a -8.2867 2.06
81a -17.8352 98a -8.6022 1.88
82a -17.5877 99a -8.2867 5.38
86a -17.0775 100a -7.9694 13.82
93a -13.4888 112a -4.7925 1.13
93a -13.4888 116a -4.4923 1.63
93a -13.4888 117a -4.3296 34.1
93a -13.4888 118a -4.0934 1.86

176 singlet∆E (eV): 8.46Osc. strength : 3.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -18.5740 98a -8.6022 1.12
78a -18.5740 99a -8.2867 4.99
80a -18.0459 98a -8.6022 6.41
80a -18.0459 99a -8.2867 6.28
81a -17.8352 99a -8.2867 13.01
82a -17.5877 99a -8.2867 39.8
83a -17.5133 99a -8.2867 6.06
85a -17.2475 99a -8.2867 2.47
86a -17.0775 100a -7.9694 1.87
93a -13.4888 117a -4.3296 3.71

177 singlet∆E (eV): 8.47Osc. strength : 4.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -18.5740 99a -8.2867 4.55
80a -18.0459 98a -8.6022 5.83
80a -18.0459 99a -8.2867 6.95
81a -17.8352 98a -8.6022 3.92
81a -17.8352 99a -8.2867 1.03
82a -17.5877 98a -8.6022 2.64
82a -17.5877 99a -8.2867 35.72
86a -17.0775 100a -7.9694 7.81
89a -16.0833 103a -6.7336 2.17
94a -13.2942 119a -4.0406 4.53

178 singlet∆E (eV): 8.48Osc. strength : 3.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -18.5740 99a -8.2867 2.6
80a -18.0459 98a -8.6022 2.02
80a -18.0459 99a -8.2867 3.48
86a -17.0775 100a -7.9694 11.83
88a -16.1474 103a -6.7336 1.64
89a -16.0833 103a -6.7336 1.87
90a -15.1982 105a -5.8778 4.59
91a -14.8747 107a -5.4551 3.74
91a -14.8747 108a -5.4355 4.09
91a -14.8747 109a -5.2378 3.44

179 singlet∆E (eV): 8.52Osc. strength : 5.36E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -17.8352 99a -8.2867 1.17
88a -16.1474 103a -6.7336 5.55
90a -15.1982 105a -5.8778 9.23
90a -15.1982 106a -5.7316 1.32
93a -13.4888 118a -4.0934 3.78
93a -13.4888 121a -3.9066 1.47
94a -13.2942 117a -4.3296 4.37
94a -13.2942 118a -4.0934 22.62
95a -13.0623 118a -4.0934 1.85
95a -13.0623 120a -3.9298 3.31

180 singlet∆E (eV): 8.53Osc. strength : 4.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3432 103a -6.7336 2.35
88a -16.1474 102a -7.2346 1.54
88a -16.1474 103a -6.7336 32.13
90a -15.1982 105a -5.8778 12.38
90a -15.1982 106a -5.7316 2.75
90a -15.1982 107a -5.4551 1.09
91a -14.8747 108a -5.4355 2.4
92a -13.8479 114a -4.6732 2.46
93a -13.4888 118a -4.0934 16.92
94a -13.2942 117a -4.3296 1.15

181 singlet∆E (eV): 8.54Osc. strength : 2.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -13.4888 118a -4.0934 1.89
94a -13.2942 118a -4.0934 1.94
95a -13.0623 120a -3.9298 2.67
95a -13.0623 121a -3.9066 4.67
96a -13.0144 117a -4.3296 4.77
96a -13.0144 118a -4.0934 2.6
96a -13.0144 119a -4.0406 10.78
96a -13.0144 120a -3.9298 14.15
96a -13.0144 121a -3.9066 20.56
96a -13.0144 122a -3.6300 1.71

182 singlet∆E (eV): 8.54Osc. strength : 7.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3432 103a -6.7336 1.65
88a -16.1474 103a -6.7336 10.04
90a -15.1982 105a -5.8778 4.41
90a -15.1982 106a -5.7316 2.93
90a -15.1982 107a -5.4551 1.25
91a -14.8747 107a -5.4551 16.66
91a -14.8747 108a -5.4355 3.56
91a -14.8747 109a -5.2378 10.03
93a -13.4888 118a -4.0934 20.46
93a -13.4888 120a -3.9298 1.61

183 singlet∆E (eV): 8.55Osc. strength : 2.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -18.0459 98a -8.6022 1.3
87a -16.3432 103a -6.7336 1.44
88a -16.1474 103a -6.7336 3.38
90a -15.1982 105a -5.8778 17.53
90a -15.1982 106a -5.7316 5.78
90a -15.1982 107a -5.4551 3.91
91a -14.8747 108a -5.4355 2.11
91a -14.8747 109a -5.2378 1.28
93a -13.4888 116a -4.4923 1.17
93a -13.4888 117a -4.3296 1.05

184 singlet∆E (eV): 8.55Osc. strength : 3.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.1474 103a -6.7336 12.48
89a -16.0833 103a -6.7336 3.01
90a -15.1982 106a -5.7316 3.28
91a -14.8747 104a -6.1119 2.67
91a -14.8747 107a -5.4551 27.31
91a -14.8747 108a -5.4355 4.95
91a -14.8747 109a -5.2378 6.52
91a -14.8747 112a -4.7925 1.47
92a -13.8479 110a -5.0692 1.24
92a -13.8479 112a -4.7925 1.59

185 singlet∆E (eV): 8.57Osc. strength : 3.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3432 103a -6.7336 1.1
88a -16.1474 103a -6.7336 6.9
89a -16.0833 103a -6.7336 2.9
90a -15.1982 105a -5.8778 4.35
90a -15.1982 106a -5.7316 11.92
90a -15.1982 108a -5.4355 1.76
91a -14.8747 105a -5.8778 1.26
91a -14.8747 106a -5.7316 1.28
91a -14.8747 108a -5.4355 35.36
92a -13.8479 110a -5.0692 1.54

186 singlet∆E (eV): 8.57Osc. strength : 7.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -18.0459 98a -8.6022 1.8
85a -17.2475 100a -7.9694 1.9
87a -16.3432 103a -6.7336 1.95
88a -16.1474 103a -6.7336 1.74
90a -15.1982 106a -5.7316 5.12
91a -14.8747 107a -5.4551 1.73
91a -14.8747 108a -5.4355 3.57
92a -13.8479 116a -4.4923 2.38
94a -13.2942 120a -3.9298 1.79
97a -12.8629 120a -3.9298 1.94

187 singlet∆E (eV): 8.58Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -18.0459 98a -8.6022 4.87
85a -17.2475 100a -7.9694 3.5
87a -16.3432 103a -6.7336 6.15
90a -15.1982 105a -5.8778 5.59
90a -15.1982 106a -5.7316 22.93
90a -15.1982 108a -5.4355 3.97
91a -14.8747 108a -5.4355 3.99
92a -13.8479 116a -4.4923 3.51
93a -13.4888 118a -4.0934 1.04
94a -13.2942 120a -3.9298 2.01

188 singlet∆E (eV): 8.59Osc. strength : 7.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -18.0459 98a -8.6022 1.78
80a -18.0459 99a -8.2867 2.07
83a -17.5133 99a -8.2867 2.39
83a -17.5133 100a -7.9694 8.03
84a -17.3171 100a -7.9694 1.21
85a -17.2475 100a -7.9694 36.99
90a -15.1982 105a -5.8778 2.19
90a -15.1982 106a -5.7316 10.14
90a -15.1982 108a -5.4355 1.45
91a -14.8747 108a -5.4355 2.74

189 singlet∆E (eV): 8.61Osc. strength : 4.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -18.0459 98a -8.6022 3.09
85a -17.2475 100a -7.9694 1.01
88a -16.1474 103a -6.7336 1.93
89a -16.0833 103a -6.7336 1.05
90a -15.1982 106a -5.7316 1.67
91a -14.8747 108a -5.4355 12.48
92a -13.8479 114a -4.6732 1.05
92a -13.8479 115a -4.6505 3.2
92a -13.8479 116a -4.4923 8.63
93a -13.4888 117a -4.3296 2.18

190 singlet∆E (eV): 8.62Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.5133 100a -7.9694 2.85
85a -17.2475 100a -7.9694 15.91
85a -17.2475 102a -7.2346 1.4
88a -16.1474 103a -6.7336 4.46
91a -14.8747 107a -5.4551 1.38
92a -13.8479 111a -4.8500 1.03
92a -13.8479 114a -4.6732 3.17
92a -13.8479 115a -4.6505 7.08
92a -13.8479 116a -4.4923 27.36
92a -13.8479 119a -4.0406 1.98

191 singlet∆E (eV): 8.62Osc. strength : 9.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -18.0459 98a -8.6022 17.37
80a -18.0459 99a -8.2867 1.23
81a -17.8352 99a -8.2867 5
83a -17.5133 100a -7.9694 1.06
85a -17.2475 100a -7.9694 3.71
87a -16.3432 103a -6.7336 1.28
90a -15.1982 106a -5.7316 6.15
91a -14.8747 108a -5.4355 1.31
92a -13.8479 116a -4.4923 2
93a -13.4888 119a -4.0406 1.36

192 singlet∆E (eV): 8.64Osc. strength : 7.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -18.0459 98a -8.6022 10.84
81a -17.8352 99a -8.2867 3.5
83a -17.5133 100a -7.9694 1.55
85a -17.2475 100a -7.9694 3.31
87a -16.3432 103a -6.7336 4.72
90a -15.1982 106a -5.7316 3.4
95a -13.0623 120a -3.9298 1.08
95a -13.0623 122a -3.6300 2.6
96a -13.0144 119a -4.0406 2.23
96a -13.0144 120a -3.9298 25.63

193 singlet∆E (eV): 8.67Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -18.9481 98a -8.6022 3.41
78a -18.5740 98a -8.6022 1.39
78a -18.5740 99a -8.2867 3.31
80a -18.0459 98a -8.6022 1.59
80a -18.0459 99a -8.2867 8.79
81a -17.8352 99a -8.2867 9.94
82a -17.5877 99a -8.2867 2.25
82a -17.5877 102a -7.2346 4.3
83a -17.5133 99a -8.2867 9.02
90a -15.1982 105a -5.8778 3.7

194 singlet∆E (eV): 8.67Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -18.9481 98a -8.6022 1.12
81a -17.8352 99a -8.2867 1.25
83a -17.5133 99a -8.2867 5.47
85a -17.2475 100a -7.9694 2.03
85a -17.2475 101a -7.7374 1.69
85a -17.2475 102a -7.2346 1.36
86a -17.0775 101a -7.7374 7.81
91a -14.8747 108a -5.4355 1.4
93a -13.4888 119a -4.0406 11.91
93a -13.4888 120a -3.9298 16.37

195 singlet∆E (eV): 8.67Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -18.9481 98a -8.6022 1.43
80a -18.0459 99a -8.2867 1.3
81a -17.8352 99a -8.2867 1.83
82a -17.5877 99a -8.2867 1.12
82a -17.5877 102a -7.2346 2.12
83a -17.5133 99a -8.2867 2.26
86a -17.0775 101a -7.7374 3.85
87a -16.3432 103a -6.7336 21.81
90a -15.1982 106a -5.7316 5.47
92a -13.8479 117a -4.3296 1.4

196 singlet∆E (eV): 8.68Osc. strength : 2.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -18.9481 98a -8.6022 1.1
81a -17.8352 99a -8.2867 1.31
82a -17.5877 99a -8.2867 1.25
82a -17.5877 102a -7.2346 1.92
83a -17.5133 99a -8.2867 4.9
86a -17.0775 101a -7.7374 2.79
91a -14.8747 107a -5.4551 11.99
91a -14.8747 109a -5.2378 18.75
91a -14.8747 111a -4.8500 2.69
91a -14.8747 112a -4.7925 1.58

197 singlet∆E (eV): 8.69Osc. strength : 2.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -18.5740 99a -8.2867 1.22
80a -18.0459 99a -8.2867 2.4
83a -17.5133 99a -8.2867 1.11
85a -17.2475 101a -7.7374 1.07
86a -17.0775 101a -7.7374 9.56
86a -17.0775 102a -7.2346 1.64
87a -16.3432 103a -6.7336 5.02
90a -15.1982 106a -5.7316 1.35
91a -14.8747 107a -5.4551 2.13
94a -13.2942 119a -4.0406 3.61

198 singlet∆E (eV): 8.69Osc. strength : 5.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -18.0459 98a -8.6022 2.75
82a -17.5877 102a -7.2346 2.55
84a -17.3171 101a -7.7374 1.09
85a -17.2475 101a -7.7374 2.08
86a -17.0775 101a -7.7374 17.39
86a -17.0775 102a -7.2346 2.1
87a -16.3432 103a -6.7336 7.53
88a -16.1474 103a -6.7336 1.04
90a -15.1982 105a -5.8778 1.23
94a -13.2942 120a -3.9298 1.57

199 singlet∆E (eV): 8.70Osc. strength : 8.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -18.9481 98a -8.6022 1.71
81a -17.8352 99a -8.2867 2.16
82a -17.5877 102a -7.2346 2.26
83a -17.5133 99a -8.2867 18.23
83a -17.5133 100a -7.9694 1.17
86a -17.0775 101a -7.7374 2.66
87a -16.3432 103a -6.7336 1.81
91a -14.8747 109a -5.2378 4.61
93a -13.4888 120a -3.9298 1.95
93a -13.4888 121a -3.9066 1.99

200 singlet∆E (eV): 8.71Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -18.9481 98a -8.6022 14.59
79a -18.3619 98a -8.6022 3.02
80a -18.0459 98a -8.6022 5.04
80a -18.0459 99a -8.2867 1.9
81a -17.8352 98a -8.6022 3.31
82a -17.5877 101a -7.7374 2.78
82a -17.5877 102a -7.2346 14.17
82a -17.5877 103a -6.7336 1.62
83a -17.5133 99a -8.2867 5.61
87a -16.3432 103a -6.7336 11.66

Final results

Total Energy -2175.4824231 Eh
Final Single Point Energy -2175.41232391
Nuclear Repulsion 2605.05499581 Eh

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