GENERAL INFO

Title: /Principal_dataset/3j 3j-f-cation_dmso__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328694
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C13H14N6O2S3
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
S1 C20 1.648172
S2 C18 1.648774
N3 H25 1.025012
N3 C21 1.441208
N3 H37 1.028555
N3 H26 1.064135
N4 H27 1.071219
N4 H36 1.028532
N4 H28 1.026029
N4 C15 1.436610
O5 C24 1.231005
O6 C14 1.231363
C7 H29 1.092679
C7 C13 1.507386
C7 C11 1.511383
C7 C23 1.504696
C8 C9 1.362283
C8 H30 1.080796
C8 S10 1.702610
C9 C11 1.420013
C9 H31 1.082365
S10 C12 1.702756
C11 C12 1.368827
C12 H38 1.081815
C13 C14 1.447557
C13 C15 1.349137
C14 N16 1.369277
C15 N17 1.351509
N16 H35 1.014612
N16 C18 1.359313
N17 H34 1.015762
N17 C18 1.360781
N19 C20 1.362331
N19 H33 1.015634
N19 C21 1.349710
C20 N22 1.359690
C21 C23 1.349515
N22 H32 1.014648
N22 C24 1.370155
C23 C24 1.443683

Solvation input

CPCM Dielectric -0.37185666Eh

Parameters:
Epsilon 46.8260
Refrac 1.4170
Epsilon function type CPCM

Radii (Å):
S 2.4900
N 1.8900
O 2.2940
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2175.78402581 Eh
Nuclear Repulsion 2600.17765015 Eh
Electronic Energy -4775.96167596 Eh
One Electron Energy -8104.72629542 Eh
Two Electron Energy 3328.76461946 Eh
Potential Energy -4344.18201794 Eh
Kinetic Energy 2168.39799213 Eh
Virial Ratio 2.00340622

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 2.79369 -2.42283 0.37085
y -2.70765 0.80332 -1.90434
z 4.61731 -3.46299 1.15432
μ [Debye] 5.73820

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 -79.959723 0.00 0 0.0000
1 singlet -79.823892 3.70 29811 335.445 1.74E-04 2.90E-02 -5.44E-03 -3.24E-02 4.38E-02
2 singlet -79.823426 3.71 29914 334.300 5.90E-05 2.37E-02 -7.39E-04 9.36E-03 2.54E-02
3 singlet -79.813838 3.97 32018 312.328 1.26E-01 9.87E-01 -5.68E-01 -2.94E-02 1.13
4 singlet -79.811574 4.03 32515 307.556 1.83E-01 -9.85E-01 6.50E-01 6.81E-01 1.36
5 singlet -79.807351 4.15 33442 299.031 8.36E-03 1.19E-01 -1.12E-01 2.35E-01 2.86E-01
6 singlet -79.806345 4.17 33662 297.071 3.80E-04 -2.60E-02 1.20E-02 -5.38E-02 6.09E-02
7 singlet -79.805477 4.20 33853 295.397 8.64E-04 -3.30E-02 9.79E-04 -8.55E-02 9.17E-02
8 singlet -79.804468 4.22 34074 293.478 6.05E-03 2.21E-01 6.36E-02 7.33E-02 2.41E-01
9 singlet -79.800333 4.34 34982 285.865 4.87E-03 -1.03E-01 -1.69E-03 -1.87E-01 2.14E-01
10 singlet -79.795911 4.46 35952 278.148 1.63E-02 3.06E-01 8.00E-03 -2.37E-01 3.87E-01
11 singlet -79.794544 4.49 36253 275.845 2.24E-03 -1.42E-01 0.00 1.17E-02 1.42E-01
12 singlet -79.794493 4.50 36264 275.761 7.40E-02 -7.83E-01 9.43E-02 2.22E-01 8.19E-01
13 singlet -79.793049 4.54 36581 273.372 7.05E-03 -2.45E-01 5.05E-02 2.21E-02 2.52E-01
14 singlet -79.788277 4.67 37628 265.763 1.04E-01 -9.40E-01 1.17E-01 1.24E-01 9.55E-01
15 singlet -79.785286 4.75 38284 261.206 8.85E-02 8.63E-01 -1.10E-01 6.28E-02 8.72E-01
16 singlet -79.782941 4.81 38799 257.741 4.65E-01 -1.83 3.61E-01 6.76E-01 1.98
17 singlet -79.780988 4.86 39228 254.925 6.42E-02 -3.04E-01 1.11E-01 -6.59E-01 7.34E-01
18 singlet -79.776472 4.99 40219 248.643 1.02E-01 4.16E-01 -1.39E-01 8.04E-01 9.16E-01
19 singlet -79.774534 5.04 40644 246.040 4.38E-04 -4.34E-02 -2.09E-02 -3.50E-02 5.95E-02
20 singlet -79.773313 5.07 40912 244.429 2.88E-01 2.56E-01 -4.32E-02 -1.50 1.52
21 singlet -79.772300 5.10 41135 243.107 1.07E-02 -9.85E-02 8.09E-04 -2.75E-01 2.93E-01
22 singlet -79.769927 5.16 41655 240.068 1.82E-01 1.10 -3.89E-01 2.71E-01 1.20
23 singlet -79.768031 5.22 42071 237.693 9.36E-02 -3.10E-01 7.80E-02 7.93E-01 8.56E-01
24 singlet -79.763649 5.34 43033 232.382 6.67E-02 6.36E-01 -3.20E-01 5.70E-02 7.14E-01
25 singlet -79.757657 5.50 44348 225.490 1.22E-02 -2.09E-01 -2.16E-01 1.46E-02 3.01E-01
26 singlet -79.754763 5.58 44983 222.306 1.11E-03 -6.93E-02 -1.29E-02 5.66E-02 9.04E-02
27 singlet -79.754016 5.60 45147 221.500 1.22E-02 5.53E-02 -1.10E-01 -2.72E-01 2.99E-01
28 singlet -79.753626 5.61 45233 221.080 9.75E-03 -1.31E-01 1.05E-01 2.06E-01 2.66E-01
29 singlet -79.753107 5.62 45347 220.525 6.72E-03 9.09E-02 6.67E-02 1.90E-01 2.20E-01
30 singlet -79.748246 5.75 46414 215.456 4.79E-02 -4.17E-01 9.03E-02 3.97E-01 5.82E-01
31 singlet -79.746426 5.80 46813 213.618 7.79E-02 5.33E-01 8.77E-02 5.06E-01 7.40E-01
32 singlet -79.745842 5.82 46941 213.034 6.82E-02 -2.88E-01 -3.30E-01 -5.35E-01 6.91E-01
33 singlet -79.744861 5.85 47157 212.062 3.15E-03 -1.42E-02 1.16E-01 9.02E-02 1.48E-01
34 singlet -79.744342 5.86 47271 211.550 2.39E-02 -3.68E-01 5.09E-02 1.70E-01 4.08E-01
35 singlet -79.743545 5.88 47445 210.771 3.86E-03 1.49E-01 3.31E-03 6.69E-02 1.63E-01
36 singlet -79.742637 5.91 47645 209.889 1.39E-02 -1.37E-01 2.67E-01 7.73E-02 3.10E-01
37 singlet -79.742159 5.92 47750 209.428 1.38E-02 6.13E-02 2.91E-01 8.23E-02 3.08E-01
38 singlet -79.741837 5.93 47820 209.119 9.16E-02 4.26E-01 6.54E-01 1.42E-01 7.94E-01
39 singlet -79.741734 5.93 47843 209.019 3.31E-02 -7.45E-02 3.32E-01 -3.34E-01 4.77E-01
40 singlet -79.738409 6.02 48573 205.879 5.01E-02 3.73E-01 -1.93E-02 -4.47E-01 5.82E-01
41 singlet -79.737212 6.05 48835 204.772 1.30E-02 -2.68E-01 1.11E-01 -5.88E-02 2.96E-01
42 singlet -79.734255 6.14 49484 202.087 3.88E-02 4.16E-01 -2.81E-01 -7.11E-02 5.08E-01
43 singlet -79.732691 6.18 49828 200.694 4.77E-02 3.47E-01 -3.43E-01 -2.77E-01 5.61E-01
44 singlet -79.729058 6.28 50625 197.533 2.29E-02 9.92E-02 2.96E-01 2.26E-01 3.86E-01
45 singlet -79.728816 6.28 50678 197.326 8.35E-03 1.43E-01 -1.21E-01 -1.37E-01 2.33E-01
46 singlet -79.728166 6.30 50821 196.772 5.29E-02 2.45E-01 -4.94E-01 -1.94E-01 5.85E-01
47 singlet -79.727162 6.33 51041 195.923 1.36E-01 -3.23E-01 8.81E-01 3.53E-02 9.39E-01
48 singlet -79.726097 6.36 51275 195.030 8.16E-03 -6.85E-02 4.44E-02 -2.13E-01 2.28E-01
49 singlet -79.724206 6.41 51690 193.464 4.82E-02 -6.64E-02 4.34E-01 3.37E-01 5.54E-01
50 singlet -79.723794 6.42 51780 193.125 1.90E-02 3.18E-01 -4.59E-02 -1.32E-01 3.48E-01
51 singlet -79.723558 6.43 51832 192.933 4.33E-03 -1.63E-01 2.35E-02 1.54E-02 1.65E-01
52 singlet -79.722455 6.46 52074 192.036 8.40E-04 5.77E-02 4.40E-02 6.08E-03 7.28E-02
53 singlet -79.722113 6.47 52149 191.760 1.34E-03 -7.43E-02 1.10E-02 5.34E-02 9.22E-02
54 singlet -79.721181 6.49 52354 191.011 1.31E-01 -1.44E-01 8.51E-01 2.84E-01 9.09E-01
55 singlet -79.720691 6.50 52461 190.619 2.01E-02 2.96E-02 -2.17E-01 -2.79E-01 3.55E-01
56 singlet -79.720286 6.52 52550 190.296 7.38E-02 3.00E-02 -6.60E-01 -1.59E-01 6.80E-01
57 singlet -79.719953 6.52 52623 190.032 1.42E-01 3.06E-01 -8.82E-01 -1.28E-01 9.42E-01
58 singlet -79.719318 6.54 52763 189.530 1.09E-02 -1.38E-01 1.91E-01 -1.13E-01 2.61E-01
59 singlet -79.718291 6.57 52988 188.724 1.20E-02 1.35E-01 -2.15E-01 -1.01E-01 2.73E-01
60 singlet -79.717720 6.59 53113 188.279 8.30E-02 -2.37E-01 5.79E-01 3.50E-01 7.17E-01
61 singlet -79.716362 6.62 53411 187.228 1.67E-02 -1.63E-01 2.75E-01 -1.68E-02 3.21E-01
62 singlet -79.716114 6.63 53466 187.037 4.47E-02 1.03E-01 -5.12E-01 -4.85E-02 5.24E-01
63 singlet -79.715046 6.66 53700 186.221 1.43E-02 -2.02E-01 2.17E-01 2.17E-03 2.97E-01
64 singlet -79.713333 6.70 54076 184.926 4.21E-03 1.57E-01 -2.95E-02 6.53E-03 1.60E-01
65 singlet -79.713324 6.70 54078 184.919 3.30E-03 6.70E-02 7.66E-02 -9.87E-02 1.41E-01
66 singlet -79.712988 6.71 54152 184.667 1.09E-02 -2.55E-01 4.55E-03 2.88E-02 2.57E-01
67 singlet -79.711983 6.74 54372 183.919 3.14E-02 2.31E-01 -2.28E-01 -2.90E-01 4.36E-01
68 singlet -79.711146 6.76 54556 183.299 2.14E-02 2.70E-01 -1.77E-01 1.58E-01 3.59E-01
69 singlet -79.710551 6.78 54687 182.862 4.31E-03 1.29E-01 6.92E-02 6.69E-02 1.61E-01
70 singlet -79.710162 6.79 54772 182.577 2.80E-03 6.37E-02 -8.89E-02 -6.96E-02 1.29E-01
71 singlet -79.709919 6.80 54825 182.399 1.33E-02 1.90E-01 1.45E-01 -1.51E-01 2.83E-01
72 singlet -79.709108 6.82 55003 181.809 1.05E-02 2.52E-02 8.40E-02 -2.34E-01 2.50E-01
73 singlet -79.707347 6.87 55390 180.540 6.58E-04 4.14E-02 1.52E-02 4.42E-02 6.25E-02
74 singlet -79.705719 6.91 55747 179.383 6.08E-03 3.12E-02 -1.45E-01 -1.17E-01 1.89E-01
75 singlet -79.704746 6.94 55961 178.699 4.98E-03 -6.69E-02 -8.56E-02 -1.32E-01 1.71E-01
76 singlet -79.704272 6.95 56065 178.367 1.84E-02 6.44E-02 -2.56E-01 1.95E-01 3.29E-01
77 singlet -79.703731 6.97 56184 177.990 1.67E-02 1.20E-01 2.07E-01 2.00E-01 3.12E-01
78 singlet -79.703520 6.97 56230 177.843 6.87E-03 1.95E-01 -4.51E-02 2.55E-03 2.00E-01
79 singlet -79.703035 6.98 56336 177.507 2.07E-03 3.30E-02 -2.15E-02 1.02E-01 1.10E-01
80 singlet -79.702726 6.99 56404 177.294 1.74E-03 6.71E-02 -1.11E-02 7.44E-02 1.00E-01
81 singlet -79.702122 7.01 56537 176.878 8.17E-03 -4.25E-02 8.69E-02 1.95E-01 2.18E-01
82 singlet -79.701750 7.02 56618 176.623 2.33E-02 -1.58E-01 5.40E-02 3.28E-01 3.68E-01
83 singlet -79.701150 7.04 56750 176.213 3.37E-03 -3.42E-02 5.15E-02 1.25E-01 1.39E-01
84 singlet -79.701131 7.04 56754 176.200 1.20E-02 -2.08E-01 -1.51E-01 -6.14E-02 2.64E-01
85 singlet -79.700970 7.04 56789 176.091 3.50E-03 -2.80E-02 -1.24E-01 6.39E-02 1.42E-01
86 singlet -79.700502 7.05 56892 175.773 4.54E-03 -1.61E-01 -4.23E-03 -1.36E-02 1.62E-01
87 singlet -79.699737 7.07 57060 175.255 1.16E-02 -7.73E-02 1.62E-02 -2.47E-01 2.59E-01
88 singlet -79.699660 7.08 57077 175.204 1.72E-03 7.39E-02 2.23E-02 6.29E-02 9.96E-02
89 singlet -79.699319 7.09 57152 174.974 8.93E-02 -2.61E-01 -1.71E-01 -6.45E-01 7.17E-01
90 singlet -79.698828 7.10 57260 174.645 7.04E-03 1.05E-02 -3.53E-02 1.97E-01 2.01E-01
91 singlet -79.697395 7.14 57574 173.691 2.84E-03 1.21E-01 3.14E-02 -2.18E-02 1.27E-01
92 singlet -79.696663 7.16 57735 173.208 4.69E-03 1.39E-01 3.05E-03 8.51E-02 1.63E-01
93 singlet -79.696389 7.17 57795 173.028 6.54E-03 -6.63E-02 -1.10E-01 1.43E-01 1.93E-01
94 singlet -79.696309 7.17 57813 172.975 1.18E-02 -5.15E-02 1.67E-01 -1.92E-01 2.60E-01
95 singlet -79.695853 7.18 57913 172.676 7.97E-02 -8.70E-02 -2.33E-01 -6.25E-01 6.73E-01
96 singlet -79.694967 7.20 58107 172.098 7.96E-03 1.20E-01 1.05E-01 1.39E-01 2.12E-01
97 singlet -79.694675 7.21 58171 171.909 1.25E-02 -1.25E-01 -9.29E-02 -2.15E-01 2.66E-01
98 singlet -79.694420 7.22 58227 171.743 1.52E-02 1.60E-01 6.50E-02 -2.36E-01 2.93E-01
99 singlet -79.693780 7.24 58368 171.330 1.41E-02 3.70E-02 1.05E-01 -2.59E-01 2.82E-01
100 singlet -79.693205 7.25 58494 170.960 8.52E-03 1.94E-01 -4.08E-02 9.16E-02 2.18E-01
101 singlet -79.692624 7.27 58621 170.588 3.23E-02 1.58E-01 3.56E-01 1.72E-01 4.26E-01
102 singlet -79.692373 7.27 58676 170.428 2.30E-02 -2.41E-01 -1.40E-01 -2.26E-01 3.59E-01
103 singlet -79.691963 7.29 58766 170.167 5.02E-03 -4.00E-02 -1.41E-01 -8.12E-02 1.67E-01
104 singlet -79.691368 7.30 58897 169.790 3.62E-02 -2.74E-01 -8.25E-02 -3.47E-01 4.50E-01
105 singlet -79.690601 7.32 59065 169.306 1.49E-02 2.66E-01 -1.05E-01 -3.95E-02 2.89E-01
106 singlet -79.689778 7.35 59246 168.790 3.39E-02 2.31E-01 -7.65E-02 -3.59E-01 4.34E-01
107 singlet -79.689232 7.36 59366 168.449 6.17E-03 1.59E-01 8.91E-02 3.10E-02 1.85E-01
108 singlet -79.688914 7.37 59435 168.252 1.60E-03 7.26E-02 5.89E-02 1.20E-02 9.42E-02
109 singlet -79.688107 7.39 59613 167.751 6.67E-02 -2.75E-01 1.47E-02 -5.40E-01 6.06E-01
110 singlet -79.687875 7.40 59664 167.608 1.01E-01 2.59E-02 7.19E-01 2.03E-01 7.47E-01
111 singlet -79.687527 7.41 59740 167.394 2.96E-02 -2.92E-01 -1.57E-01 -2.29E-01 4.04E-01
112 singlet -79.687226 7.41 59806 167.209 2.67E-02 -3.75E-01 1.69E-02 7.68E-02 3.83E-01
113 singlet -79.686620 7.43 59939 166.838 7.71E-04 1.01E-02 -3.57E-02 5.34E-02 6.51E-02
114 singlet -79.686033 7.45 60068 166.480 1.95E-02 -2.85E-01 -1.09E-02 -1.59E-01 3.27E-01
115 singlet -79.685657 7.46 60150 166.252 1.55E-02 1.53E-01 -2.43E-01 -4.84E-02 2.91E-01
116 singlet -79.685059 7.47 60282 165.890 2.55E-03 8.46E-02 4.24E-02 7.04E-02 1.18E-01
117 singlet -79.684901 7.48 60316 165.795 3.32E-03 -4.34E-02 6.79E-03 -1.27E-01 1.34E-01
118 singlet -79.684480 7.49 60409 165.541 1.79E-02 1.46E-01 1.65E-01 2.21E-01 3.13E-01
119 singlet -79.684266 7.50 60456 165.413 6.60E-02 6.02E-02 2.69E-01 5.32E-01 5.99E-01
120 singlet -79.684145 7.50 60482 165.339 2.41E-02 5.15E-02 3.33E-02 3.57E-01 3.62E-01
121 singlet -79.683804 7.51 60557 165.135 1.64E-02 2.61E-01 6.04E-02 1.32E-01 2.98E-01
122 singlet -79.683125 7.53 60706 164.730 5.36E-02 1.11E-02 2.79E-01 4.61E-01 5.39E-01
123 singlet -79.682262 7.55 60896 164.217 3.30E-02 -1.52E-01 -1.55E-01 -3.62E-01 4.22E-01
124 singlet -79.681685 7.57 61022 163.877 2.26E-02 6.52E-02 2.52E-01 -2.32E-01 3.49E-01
125 singlet -79.681586 7.57 61044 163.819 2.19E-02 4.84E-02 1.50E-01 3.05E-01 3.44E-01
126 singlet -79.681051 7.58 61161 163.504 5.32E-03 1.04E-01 3.98E-02 -1.26E-01 1.69E-01
127 singlet -79.680406 7.60 61303 163.126 1.23E-02 1.60E-01 -7.74E-02 -1.86E-01 2.57E-01
128 singlet -79.680370 7.60 61311 163.105 1.00E-03 1.83E-02 1.31E-02 6.97E-02 7.33E-02
129 singlet -79.680071 7.61 61376 162.931 2.73E-03 -5.03E-02 -8.73E-03 -1.09E-01 1.21E-01
130 singlet -79.679586 7.62 61483 162.649 1.57E-02 -2.45E-01 -4.00E-05 -1.55E-01 2.89E-01
131 singlet -79.678790 7.64 61657 162.188 4.67E-02 3.97E-01 1.39E-02 3.02E-01 4.99E-01
132 singlet -79.678569 7.65 61706 162.060 1.96E-02 -1.93E-01 5.45E-02 2.53E-01 3.24E-01
133 singlet -79.678368 7.66 61750 161.945 1.00E-02 1.04E-01 -1.00E-01 -1.80E-01 2.31E-01
134 singlet -79.678133 7.66 61802 161.809 6.00E-03 1.77E-01 3.77E-03 -2.34E-02 1.78E-01
135 singlet -79.677862 7.67 61861 161.654 6.50E-03 -4.83E-02 -7.63E-02 1.62E-01 1.86E-01
136 singlet -79.677722 7.67 61892 161.574 1.74E-02 1.83E-01 -1.51E-01 -1.90E-01 3.04E-01
137 singlet -79.677403 7.68 61962 161.391 5.14E-03 -3.23E-02 -1.03E-01 -1.24E-01 1.65E-01
138 singlet -79.676588 7.70 62141 160.927 1.05E-02 2.16E-01 -1.28E-02 -9.36E-02 2.35E-01
139 singlet -79.676503 7.71 62159 160.879 5.38E-03 6.85E-02 -5.30E-02 -1.44E-01 1.68E-01
140 singlet -79.676051 7.72 62259 160.622 2.83E-02 -1.46E-01 2.23E-01 2.80E-01 3.87E-01
141 singlet -79.675508 7.73 62378 160.315 6.94E-03 -1.44E-01 6.32E-02 1.08E-01 1.91E-01
142 singlet -79.675008 7.75 62488 160.034 4.85E-02 3.69E-01 4.56E-02 -3.42E-01 5.05E-01
143 singlet -79.674668 7.76 62562 159.843 4.64E-02 -1.96E-01 -2.37E-01 -3.86E-01 4.94E-01
144 singlet -79.674443 7.76 62611 159.717 1.12E-02 2.37E-01 2.31E-02 -4.86E-02 2.43E-01
145 singlet -79.673993 7.78 62710 159.465 2.04E-02 -3.00E-01 -7.37E-02 1.07E-01 3.27E-01
146 singlet -79.673752 7.78 62763 159.331 4.20E-02 -3.57E-01 -2.40E-01 1.87E-01 4.69E-01
147 singlet -79.673175 7.80 62890 159.010 2.83E-02 3.73E-01 6.52E-02 -6.85E-02 3.85E-01
148 singlet -79.673054 7.80 62916 158.943 2.14E-03 -3.21E-02 6.39E-02 -7.80E-02 1.05E-01
149 singlet -79.672886 7.81 62953 158.850 3.15E-04 -1.57E-02 -2.97E-02 2.28E-02 4.06E-02
150 singlet -79.672372 7.82 63066 158.565 2.37E-02 1.89E-02 -2.05E-01 -2.85E-01 3.52E-01
151 singlet -79.671840 7.83 63183 158.272 2.22E-02 -2.29E-02 -3.28E-01 8.82E-02 3.40E-01
152 singlet -79.671740 7.84 63205 158.217 6.04E-03 9.45E-03 1.16E-01 -1.33E-01 1.77E-01
153 singlet -79.671611 7.84 63233 158.147 3.56E-02 -1.85E-01 -2.86E-01 -2.63E-01 4.30E-01
154 singlet -79.670943 7.86 63380 157.781 2.21E-02 1.01E-01 -2.57E-01 -1.95E-01 3.39E-01
155 singlet -79.670711 7.86 63431 157.654 1.00E-02 -7.47E-02 -1.22E-01 1.78E-01 2.28E-01
156 singlet -79.670587 7.87 63458 157.587 1.00E-02 -6.60E-02 -1.01E-01 1.93E-01 2.28E-01
157 singlet -79.669794 7.89 63632 157.156 7.43E-03 -2.39E-02 -7.88E-02 1.78E-01 1.96E-01
158 singlet -79.669760 7.89 63639 157.137 1.21E-03 -7.90E-02 -1.20E-03 -7.66E-03 7.94E-02
159 singlet -79.669352 7.90 63729 156.916 1.32E-02 -2.01E-01 8.66E-02 -1.42E-01 2.61E-01
160 singlet -79.669191 7.91 63764 156.830 2.16E-02 3.30E-01 -6.76E-03 -4.96E-02 3.34E-01
161 singlet -79.669100 7.91 63784 156.780 8.91E-03 -1.87E-01 1.00E-01 -2.24E-02 2.14E-01
162 singlet -79.669038 7.91 63798 156.747 1.68E-03 7.92E-02 -9.32E-03 4.80E-02 9.31E-02
163 singlet -79.668572 7.92 63900 156.496 5.16E-03 -1.36E-01 -8.85E-02 -8.51E-03 1.63E-01
164 singlet -79.668449 7.93 63927 156.430 2.52E-02 -3.30E-01 -1.20E-01 -7.93E-02 3.60E-01
165 singlet -79.668174 7.93 63987 156.282 5.71E-03 3.61E-02 1.48E-01 7.71E-02 1.71E-01
166 singlet -79.667927 7.94 64042 156.150 4.20E-03 9.43E-02 -1.01E-01 -4.80E-02 1.46E-01
167 singlet -79.667573 7.95 64119 155.961 9.25E-03 1.79E-01 7.72E-02 -9.72E-02 2.17E-01
168 singlet -79.666972 7.97 64251 155.641 8.98E-03 1.38E-01 -1.44E-01 -7.69E-02 2.14E-01
169 singlet -79.666185 7.99 64424 155.224 5.59E-02 5.14E-02 -4.94E-01 -1.97E-01 5.34E-01
170 singlet -79.666044 7.99 64455 155.149 2.93E-02 1.02E-01 -3.28E-01 -1.76E-01 3.87E-01
171 singlet -79.665768 8.00 64516 155.003 1.96E-02 1.98E-01 -1.89E-01 -1.57E-01 3.16E-01
172 singlet -79.665301 8.01 64618 154.757 1.56E-01 5.27E-01 -7.18E-01 -3.54E-02 8.91E-01
173 singlet -79.664341 8.04 64829 154.255 8.92E-03 -9.44E-02 6.48E-02 1.79E-01 2.12E-01
174 singlet -79.663989 8.05 64906 154.071 1.86E-02 -2.55E-01 -7.67E-02 -1.53E-01 3.07E-01
175 singlet -79.663830 8.05 64941 153.988 1.80E-02 2.47E-01 -1.73E-01 1.41E-02 3.02E-01
176 singlet -79.663651 8.06 64980 153.895 1.39E-02 2.08E-01 -1.17E-01 -1.15E-01 2.65E-01
177 singlet -79.663350 8.06 65046 153.739 1.80E-02 1.56E-01 2.57E-01 6.64E-03 3.01E-01
178 singlet -79.663208 8.07 65077 153.665 2.30E-02 8.61E-02 3.07E-01 1.20E-01 3.41E-01
179 singlet -79.663071 8.07 65107 153.594 8.36E-02 4.06E-01 -3.96E-01 -3.17E-01 6.50E-01
180 singlet -79.662864 8.08 65153 153.487 9.09E-03 -1.19E-01 -1.33E-01 1.17E-01 2.14E-01
181 singlet -79.662635 8.08 65203 153.368 2.02E-03 2.59E-04 -6.38E-02 -7.82E-02 1.00E-01
182 singlet -79.662176 8.10 65304 153.132 1.68E-02 -2.72E-01 9.35E-02 4.42E-02 2.91E-01
183 singlet -79.661513 8.11 65449 152.792 1.68E-02 2.61E-01 -9.23E-02 8.82E-02 2.90E-01
184 singlet -79.661286 8.12 65499 152.676 7.64E-03 -8.05E-02 2.96E-02 -1.76E-01 1.95E-01
185 singlet -79.660857 8.13 65593 152.456 3.46E-02 6.92E-02 -4.11E-01 9.45E-03 4.17E-01
186 singlet -79.660660 8.14 65636 152.356 6.96E-03 -6.89E-02 1.49E-01 -8.78E-02 1.86E-01
187 singlet -79.660550 8.14 65661 152.300 1.82E-02 1.43E-01 -2.66E-01 7.36E-03 3.02E-01
188 singlet -79.659713 8.16 65844 151.875 6.81E-03 1.61E-01 8.87E-02 6.89E-03 1.84E-01
189 singlet -79.659622 8.17 65864 151.829 7.45E-03 -1.37E-01 -3.00E-03 -1.35E-01 1.93E-01
190 singlet -79.659164 8.18 65965 151.597 1.25E-02 1.56E-01 1.83E-01 -6.63E-02 2.49E-01
191 singlet -79.658625 8.19 66083 151.326 2.97E-02 -2.15E-01 2.64E-01 1.78E-01 3.84E-01
192 singlet -79.658437 8.20 66124 151.232 3.29E-02 2.56E-01 -2.27E-01 -2.15E-01 4.05E-01
193 singlet -79.658183 8.21 66180 151.104 1.41E-02 -1.04E-01 2.17E-01 -1.09E-01 2.65E-01
194 singlet -79.657734 8.22 66279 150.880 2.01E-03 -8.43E-02 -3.29E-02 -4.22E-02 9.99E-02
195 singlet -79.657394 8.23 66353 150.710 3.05E-02 4.69E-02 -4.04E-03 -3.86E-01 3.89E-01
196 singlet -79.657297 8.23 66375 150.662 2.35E-02 1.79E-01 9.52E-02 -2.74E-01 3.41E-01
197 singlet -79.656779 8.24 66488 150.404 8.79E-02 -2.42E-01 4.55E-01 4.11E-01 6.59E-01
198 singlet -79.656183 8.26 66619 150.109 1.04E-02 -3.72E-02 -1.80E-01 1.32E-01 2.27E-01
199 singlet -79.656005 8.26 66658 150.021 2.82E-02 2.67E-01 -7.75E-02 -2.49E-01 3.73E-01
200 singlet -79.655260 8.28 66822 149.653 1.59E-02 2.96E-02 -1.30E-01 -2.46E-01 2.80E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.70Osc. strength : 1.74E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2247 98a -2.3699 42.9
94a -7.2247 99a -2.1063 7.53
94a -7.2247 100a -1.7188 18.43
94a -7.2247 101a -1.6393 11.12
95a -7.2039 98a -2.3699 6.51
95a -7.2039 100a -1.7188 1.31
96a -7.1880 98a -2.3699 6.84
96a -7.1880 100a -1.7188 1.77
97a -7.1034 98a -2.3699 1.52

2 singlet∆E (eV): 3.71Osc. strength : 5.90E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2247 98a -2.3699 10.78
94a -7.2247 100a -1.7188 2.18
95a -7.2039 98a -2.3699 38.42
95a -7.2039 99a -2.1063 10.25
95a -7.2039 100a -1.7188 2.69
95a -7.2039 101a -1.6393 23.5
96a -7.1880 98a -2.3699 4.73
96a -7.1880 99a -2.1063 1.96
96a -7.1880 101a -1.6393 4.08

3 singlet∆E (eV): 3.97Osc. strength : 1.26E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2247 98a -2.3699 2.32
95a -7.2039 98a -2.3699 2.35
96a -7.1880 98a -2.3699 7.48
97a -7.1034 98a -2.3699 78.92
97a -7.1034 99a -2.1063 1.68
97a -7.1034 100a -1.7188 1.28

4 singlet∆E (eV): 4.03Osc. strength : 1.83E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3998 99a -2.1063 3.58
94a -7.2247 98a -2.3699 1.05
95a -7.2039 98a -2.3699 11.76
96a -7.1880 98a -2.3699 68.05
96a -7.1880 100a -1.7188 1.88
97a -7.1034 98a -2.3699 8.49

5 singlet∆E (eV): 4.15Osc. strength : 8.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5949 98a -2.3699 1.97
93a -7.3998 98a -2.3699 15.25
93a -7.3998 100a -1.7188 1.99
94a -7.2247 100a -1.7188 5.24
97a -7.1034 99a -2.1063 67.07
97a -7.1034 101a -1.6393 1.83

6 singlet∆E (eV): 4.17Osc. strength : 3.80E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3998 98a -2.3699 7.48
94a -7.2247 98a -2.3699 12.27
94a -7.2247 99a -2.1063 15.53
94a -7.2247 100a -1.7188 35.08
94a -7.2247 101a -1.6393 5.96
96a -7.1880 99a -2.1063 13.58
96a -7.1880 100a -1.7188 3.36
96a -7.1880 101a -1.6393 1.08
97a -7.1034 99a -2.1063 1.05

7 singlet∆E (eV): 4.20Osc. strength : 8.64E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2247 99a -2.1063 4.4
94a -7.2247 101a -1.6393 3.5
95a -7.2039 98a -2.3699 9.01
95a -7.2039 99a -2.1063 16.74
95a -7.2039 100a -1.7188 15.69
95a -7.2039 101a -1.6393 29.67
96a -7.1880 98a -2.3699 1.04
96a -7.1880 99a -2.1063 11.19
96a -7.1880 100a -1.7188 2.62
96a -7.1880 101a -1.6393 4.78

8 singlet∆E (eV): 4.22Osc. strength : 6.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3998 98a -2.3699 9.25
94a -7.2247 98a -2.3699 2.4
94a -7.2247 99a -2.1063 5.51
94a -7.2247 100a -1.7188 4.43
95a -7.2039 99a -2.1063 18.9
95a -7.2039 101a -1.6393 2.32
96a -7.1880 99a -2.1063 38.73
97a -7.1034 98a -2.3699 2.61
97a -7.1034 99a -2.1063 12.17

9 singlet∆E (eV): 4.34Osc. strength : 4.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5949 98a -2.3699 14.83
93a -7.3998 98a -2.3699 54.72
93a -7.3998 99a -2.1063 2.86
95a -7.2039 99a -2.1063 3.15
96a -7.1880 99a -2.1063 15.51
97a -7.1034 99a -2.1063 6.88

10 singlet∆E (eV): 4.46Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5949 98a -2.3699 58.49
93a -7.3998 98a -2.3699 5.87
93a -7.3998 99a -2.1063 12.48
94a -7.2247 99a -2.1063 2.33
95a -7.2039 98a -2.3699 1.43
96a -7.1880 98a -2.3699 1.13
96a -7.1880 99a -2.1063 5.42
97a -7.1034 99a -2.1063 7.07
97a -7.1034 101a -1.6393 1.07

11 singlet∆E (eV): 4.49Osc. strength : 2.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5949 98a -2.3699 3.26
93a -7.3998 99a -2.1063 5.9
94a -7.2247 98a -2.3699 4.5
95a -7.2039 98a -2.3699 24.71
95a -7.2039 99a -2.1063 44.76
95a -7.2039 100a -1.7188 1.33
95a -7.2039 101a -1.6393 4.99
96a -7.1880 98a -2.3699 2.24
96a -7.1880 99a -2.1063 4.9

12 singlet∆E (eV): 4.50Osc. strength : 7.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5949 98a -2.3699 12.6
93a -7.3998 99a -2.1063 62.82
94a -7.2247 99a -2.1063 3.57
95a -7.2039 98a -2.3699 2.2
95a -7.2039 99a -2.1063 3.38
96a -7.1880 98a -2.3699 3.83
96a -7.1880 99a -2.1063 1.02
97a -7.1034 98a -2.3699 3.05
97a -7.1034 100a -1.7188 2.92

13 singlet∆E (eV): 4.54Osc. strength : 7.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5949 98a -2.3699 4.89
92a -7.5949 99a -2.1063 1.02
94a -7.2247 98a -2.3699 20.64
94a -7.2247 99a -2.1063 58.48
94a -7.2247 100a -1.7188 5.15
94a -7.2247 101a -1.6393 1.23
95a -7.2039 98a -2.3699 1.26
96a -7.1880 98a -2.3699 1.13
96a -7.1880 99a -2.1063 2.82

14 singlet∆E (eV): 4.67Osc. strength : 1.04E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5949 99a -2.1063 77.62
93a -7.3998 99a -2.1063 4.6
97a -7.1034 100a -1.7188 10.74
97a -7.1034 101a -1.6393 1.22

15 singlet∆E (eV): 4.75Osc. strength : 8.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5949 99a -2.1063 8.76
93a -7.3998 99a -2.1063 1.48
94a -7.2247 100a -1.7188 2.68
95a -7.2039 100a -1.7188 3.64
96a -7.1880 100a -1.7188 12.64
97a -7.1034 100a -1.7188 66.56

16 singlet∆E (eV): 4.81Osc. strength : 4.65E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5949 99a -2.1063 8.19
93a -7.3998 99a -2.1063 2.66
94a -7.2247 100a -1.7188 1.38
95a -7.2039 100a -1.7188 7.9
96a -7.1880 100a -1.7188 50.31
96a -7.1880 101a -1.6393 1.53
97a -7.1034 100a -1.7188 6.04
97a -7.1034 101a -1.6393 16.25

17 singlet∆E (eV): 4.86Osc. strength : 6.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2247 101a -1.6393 1.53
95a -7.2039 100a -1.7188 1.55
95a -7.2039 101a -1.6393 6.91
96a -7.1880 100a -1.7188 9.44
96a -7.1880 101a -1.6393 33.06
97a -7.1034 100a -1.7188 5.24
97a -7.1034 101a -1.6393 37.77

18 singlet∆E (eV): 4.99Osc. strength : 1.02E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3998 100a -1.7188 15.95
95a -7.2039 101a -1.6393 7.49
96a -7.1880 100a -1.7188 1.27
96a -7.1880 101a -1.6393 40.41
97a -7.1034 101a -1.6393 29.75

19 singlet∆E (eV): 5.04Osc. strength : 4.38E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2247 100a -1.7188 4.45
94a -7.2247 101a -1.6393 1.81
95a -7.2039 100a -1.7188 62.1
95a -7.2039 101a -1.6393 18.57
96a -7.1880 100a -1.7188 8.16
96a -7.1880 101a -1.6393 3.34

20 singlet∆E (eV): 5.07Osc. strength : 2.88E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5949 100a -1.7188 9.08
93a -7.3998 98a -2.3699 2.6
93a -7.3998 100a -1.7188 64.88
93a -7.3998 101a -1.6393 2.15
94a -7.2247 101a -1.6393 1.06
95a -7.2039 101a -1.6393 1.5
96a -7.1880 100a -1.7188 1.01
96a -7.1880 101a -1.6393 3.96
97a -7.1034 101a -1.6393 6.6

21 singlet∆E (eV): 5.10Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3998 100a -1.7188 1.15
94a -7.2247 100a -1.7188 19.05
94a -7.2247 101a -1.6393 70.26
95a -7.2039 101a -1.6393 2.33
96a -7.1880 101a -1.6393 4.16

22 singlet∆E (eV): 5.16Osc. strength : 1.82E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5949 100a -1.7188 3.77
93a -7.3998 100a -1.7188 4.31
93a -7.3998 101a -1.6393 85.08

23 singlet∆E (eV): 5.22Osc. strength : 9.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6443 98a -2.3699 1.15
92a -7.5949 98a -2.3699 1.04
92a -7.5949 100a -1.7188 80.92
93a -7.3998 100a -1.7188 4.45
93a -7.3998 101a -1.6393 6.27

24 singlet∆E (eV): 5.34Osc. strength : 6.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6443 98a -2.3699 2.9
92a -7.5949 101a -1.6393 92.8

25 singlet∆E (eV): 5.50Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4743 99a -2.1063 1.92
89a -9.4033 98a -2.3699 2.2
89a -9.4033 99a -2.1063 1.86
90a -8.8203 99a -2.1063 1.79
90a -8.8203 101a -1.6393 1.11
91a -8.6443 98a -2.3699 79.82
92a -7.5949 101a -1.6393 2.31
93a -7.3998 101a -1.6393 1.48

26 singlet∆E (eV): 5.58Osc. strength : 1.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4743 98a -2.3699 1.8
88a -9.4743 99a -2.1063 9.16
88a -9.4743 101a -1.6393 1.09
89a -9.4033 98a -2.3699 27.83
89a -9.4033 99a -2.1063 26.42
89a -9.4033 100a -1.7188 6.33
89a -9.4033 101a -1.6393 4.48
90a -8.8203 98a -2.3699 10.25
91a -8.6443 98a -2.3699 4.05
91a -8.6443 99a -2.1063 3.69

27 singlet∆E (eV): 5.60Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4743 98a -2.3699 27.05
88a -9.4743 99a -2.1063 12.13
88a -9.4743 100a -1.7188 9.09
89a -9.4033 98a -2.3699 1.31
89a -9.4033 99a -2.1063 15.72
90a -8.8203 98a -2.3699 21.23
97a -7.1034 102a -0.8580 7.21

28 singlet∆E (eV): 5.61Osc. strength : 9.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4743 98a -2.3699 5.21
88a -9.4743 99a -2.1063 2.69
88a -9.4743 100a -1.7188 1.73
89a -9.4033 99a -2.1063 2.72
90a -8.8203 98a -2.3699 1.06
93a -7.3998 102a -0.8580 1.09
96a -7.1880 102a -0.8580 5.1
97a -7.1034 102a -0.8580 75.47

29 singlet∆E (eV): 5.62Osc. strength : 6.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4743 98a -2.3699 4.46
88a -9.4743 99a -2.1063 9.22
88a -9.4743 100a -1.7188 1.5
89a -9.4033 98a -2.3699 8.37
89a -9.4033 100a -1.7188 2.16
90a -8.8203 98a -2.3699 54.68
91a -8.6443 98a -2.3699 1.71
91a -8.6443 99a -2.1063 4.54
96a -7.1880 102a -0.8580 1.68
97a -7.1034 102a -0.8580 5.71

30 singlet∆E (eV): 5.75Osc. strength : 4.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6443 99a -2.1063 29.94
92a -7.5949 102a -0.8580 1.02
93a -7.3998 102a -0.8580 5.9
95a -7.2039 102a -0.8580 4.77
96a -7.1880 102a -0.8580 47.59
97a -7.1034 102a -0.8580 1.48
97a -7.1034 103a -0.4376 1.07

31 singlet∆E (eV): 5.80Osc. strength : 7.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8203 98a -2.3699 3.48
90a -8.8203 100a -1.7188 1.4
91a -8.6443 99a -2.1063 40.3
91a -8.6443 101a -1.6393 1.03
92a -7.5949 102a -0.8580 7.37
94a -7.2247 102a -0.8580 3.24
95a -7.2039 102a -0.8580 6.09
96a -7.1880 102a -0.8580 21.89
97a -7.1034 102a -0.8580 3.19
97a -7.1034 103a -0.4376 1.54

32 singlet∆E (eV): 5.82Osc. strength : 6.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8203 98a -2.3699 1.48
91a -8.6443 99a -2.1063 11.79
92a -7.5949 102a -0.8580 21.02
93a -7.3998 102a -0.8580 33.22
94a -7.2247 102a -0.8580 3.98
95a -7.2039 102a -0.8580 4.89
96a -7.1880 102a -0.8580 1.64
96a -7.1880 104a -0.1466 1.28
96a -7.1880 110a 0.5486 1.75
97a -7.1034 104a -0.1466 1.34

33 singlet∆E (eV): 5.85Osc. strength : 3.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5949 102a -0.8580 1.21
93a -7.3998 102a -0.8580 3.22
94a -7.2247 102a -0.8580 1.81
95a -7.2039 102a -0.8580 80.99
96a -7.1880 102a -0.8580 11.04

34 singlet∆E (eV): 5.86Osc. strength : 2.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3998 104a -0.1466 3.74
96a -7.1880 102a -0.8580 1.36
96a -7.1880 103a -0.4376 1.31
96a -7.1880 106a 0.1261 1.18
97a -7.1034 103a -0.4376 76.82
97a -7.1034 104a -0.1466 4.82

35 singlet∆E (eV): 5.88Osc. strength : 3.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3998 102a -0.8580 5.74
94a -7.2247 102a -0.8580 87.77
96a -7.1880 102a -0.8580 3.16

36 singlet∆E (eV): 5.91Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8203 99a -2.1063 74.47
90a -8.8203 100a -1.7188 1.2
90a -8.8203 101a -1.6393 4.15
91a -8.6443 100a -1.7188 12.12
91a -8.6443 101a -1.6393 1.07

37 singlet∆E (eV): 5.92Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2247 104a -0.1466 5.96
94a -7.2247 105a 0.0539 2.14
95a -7.2039 103a -0.4376 31.48
95a -7.2039 104a -0.1466 18.71
95a -7.2039 105a 0.0539 1.92
95a -7.2039 106a 0.1261 4.79
95a -7.2039 107a 0.3305 3.1
96a -7.1880 103a -0.4376 24.36
96a -7.1880 104a -0.1466 1.25

38 singlet∆E (eV): 5.93Osc. strength : 9.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2247 103a -0.4376 33.42
94a -7.2247 104a -0.1466 5.18
94a -7.2247 105a 0.0539 4.82
94a -7.2247 106a 0.1261 4.75
95a -7.2039 103a -0.4376 11.33
95a -7.2039 104a -0.1466 5.63
96a -7.1880 103a -0.4376 18.6
96a -7.1880 104a -0.1466 5.11
96a -7.1880 105a 0.0539 2.2

39 singlet∆E (eV): 5.93Osc. strength : 3.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3998 103a -0.4376 1.92
93a -7.3998 106a 0.1261 1.83
94a -7.2247 103a -0.4376 25.72
94a -7.2247 104a -0.1466 4.07
94a -7.2247 105a 0.0539 3.06
94a -7.2247 106a 0.1261 1.15
95a -7.2039 103a -0.4376 13.07
96a -7.1880 103a -0.4376 29.64
97a -7.1034 104a -0.1466 7.79
97a -7.1034 105a 0.0539 1.23

40 singlet∆E (eV): 6.02Osc. strength : 5.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5949 102a -0.8580 33.53
93a -7.3998 102a -0.8580 33.63
93a -7.3998 103a -0.4376 10.21
94a -7.2247 102a -0.8580 1.15
96a -7.1880 104a -0.1466 1.29
97a -7.1034 104a -0.1466 7.03

41 singlet∆E (eV): 6.05Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5949 102a -0.8580 10.31
92a -7.5949 103a -0.4376 2.02
93a -7.3998 102a -0.8580 8.08
93a -7.3998 103a -0.4376 29.64
95a -7.2039 103a -0.4376 1.29
96a -7.1880 103a -0.4376 4.79
96a -7.1880 104a -0.1466 6.1
96a -7.1880 106a 0.1261 4.31
97a -7.1034 103a -0.4376 1.84
97a -7.1034 104a -0.1466 13.48

42 singlet∆E (eV): 6.14Osc. strength : 3.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4743 98a -2.3699 10.81
88a -9.4743 99a -2.1063 5.55
88a -9.4743 101a -1.6393 2.27
89a -9.4033 98a -2.3699 45.49
89a -9.4033 99a -2.1063 15.35
89a -9.4033 100a -1.7188 3.34
89a -9.4033 101a -1.6393 7.91
90a -8.8203 100a -1.7188 1.58
90a -8.8203 101a -1.6393 1.12
91a -8.6443 100a -1.7188 1.63

43 singlet∆E (eV): 6.18Osc. strength : 4.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4743 98a -2.3699 35.95
88a -9.4743 99a -2.1063 18.6
88a -9.4743 100a -1.7188 7.82
88a -9.4743 101a -1.6393 2.68
89a -9.4033 98a -2.3699 5.93
89a -9.4033 99a -2.1063 4.94
89a -9.4033 100a -1.7188 3.27
90a -8.8203 100a -1.7188 3.61
91a -8.6443 100a -1.7188 7.42
91a -8.6443 101a -1.6393 5.29

44 singlet∆E (eV): 6.28Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4743 98a -2.3699 5.88
88a -9.4743 99a -2.1063 1.42
91a -8.6443 100a -1.7188 12.49
91a -8.6443 101a -1.6393 22.11
92a -7.5949 103a -0.4376 10.07
92a -7.5949 106a 0.1261 1.38
93a -7.3998 103a -0.4376 11.53
93a -7.3998 107a 0.3305 1.23
97a -7.1034 103a -0.4376 2.97
97a -7.1034 104a -0.1466 13.42

45 singlet∆E (eV): 6.28Osc. strength : 8.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4743 98a -2.3699 1.23
91a -8.6443 100a -1.7188 13.37
91a -8.6443 101a -1.6393 2.09
93a -7.3998 107a 0.3305 3.71
95a -7.2039 104a -0.1466 2.03
95a -7.2039 107a 0.3305 2.76
96a -7.1880 104a -0.1466 8.83
96a -7.1880 105a 0.0539 5.74
96a -7.1880 106a 0.1261 1.25
96a -7.1880 107a 0.3305 13.54

46 singlet∆E (eV): 6.30Osc. strength : 5.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8203 100a -1.7188 1.93
90a -8.8203 101a -1.6393 1.88
91a -8.6443 100a -1.7188 22.03
91a -8.6443 101a -1.6393 5.9
92a -7.5949 103a -0.4376 15
92a -7.5949 106a 0.1261 1.03
92a -7.5949 107a 0.3305 1.06
93a -7.3998 103a -0.4376 10.31
93a -7.3998 106a 0.1261 3.23
96a -7.1880 104a -0.1466 1.32

47 singlet∆E (eV): 6.33Osc. strength : 1.36E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4743 98a -2.3699 1.22
89a -9.4033 98a -2.3699 2.06
90a -8.8203 99a -2.1063 2.95
90a -8.8203 100a -1.7188 4.11
90a -8.8203 101a -1.6393 5.33
91a -8.6443 99a -2.1063 1.15
91a -8.6443 100a -1.7188 20.5
91a -8.6443 101a -1.6393 45.74
92a -7.5949 103a -0.4376 2.4
93a -7.3998 103a -0.4376 1.76

48 singlet∆E (eV): 6.36Osc. strength : 8.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5949 102a -0.8580 1
92a -7.5949 103a -0.4376 20.6
92a -7.5949 106a 0.1261 2.52
93a -7.3998 104a -0.1466 1.07
93a -7.3998 105a 0.0539 1.28
93a -7.3998 107a 0.3305 2.38
94a -7.2247 103a -0.4376 1.12
95a -7.2039 104a -0.1466 1.8
96a -7.1880 104a -0.1466 9.46
96a -7.1880 106a 0.1261 7.16

49 singlet∆E (eV): 6.41Osc. strength : 4.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4743 98a -2.3699 1.39
89a -9.4033 99a -2.1063 1.89
90a -8.8203 100a -1.7188 37.07
90a -8.8203 101a -1.6393 2.76
91a -8.6443 101a -1.6393 5.82
93a -7.3998 104a -0.1466 1.67
94a -7.2247 104a -0.1466 1.46
94a -7.2247 105a 0.0539 1.01
95a -7.2039 103a -0.4376 10.2
95a -7.2039 104a -0.1466 6.57

50 singlet∆E (eV): 6.42Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8203 100a -1.7188 23.3
94a -7.2247 103a -0.4376 6.52
95a -7.2039 103a -0.4376 22.69
95a -7.2039 104a -0.1466 23.96
95a -7.2039 106a 0.1261 2.08
95a -7.2039 107a 0.3305 1.99
95a -7.2039 109a 0.5087 1.55
96a -7.1880 103a -0.4376 1.71
96a -7.1880 104a -0.1466 2.79

51 singlet∆E (eV): 6.43Osc. strength : 4.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8203 100a -1.7188 5.93
93a -7.3998 103a -0.4376 2.34
93a -7.3998 104a -0.1466 8.75
93a -7.3998 105a 0.0539 3.97
93a -7.3998 106a 0.1261 1.93
94a -7.2247 103a -0.4376 2.32
94a -7.2247 105a 0.0539 2.88
95a -7.2039 103a -0.4376 4.13
95a -7.2039 104a -0.1466 1.23
95a -7.2039 105a 0.0539 2.9

52 singlet∆E (eV): 6.46Osc. strength : 8.40E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8203 100a -1.7188 2.41
90a -8.8203 101a -1.6393 1.01
92a -7.5949 103a -0.4376 4.89
92a -7.5949 107a 0.3305 1.08
93a -7.3998 103a -0.4376 9.19
93a -7.3998 109a 0.5087 1.04
94a -7.2247 103a -0.4376 9.13
94a -7.2247 104a -0.1466 9.72
94a -7.2247 105a 0.0539 3.61
94a -7.2247 106a 0.1261 1.9

53 singlet∆E (eV): 6.47Osc. strength : 1.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.4033 99a -2.1063 2.49
89a -9.4033 101a -1.6393 2.37
90a -8.8203 100a -1.7188 2.45
90a -8.8203 101a -1.6393 8.19
92a -7.5949 103a -0.4376 2.86
93a -7.3998 103a -0.4376 1.45
94a -7.2247 103a -0.4376 12.79
94a -7.2247 104a -0.1466 6.63
94a -7.2247 105a 0.0539 9.31
94a -7.2247 106a 0.1261 4.17

54 singlet∆E (eV): 6.49Osc. strength : 1.31E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4743 100a -1.7188 14.14
89a -9.4033 98a -2.3699 1.01
89a -9.4033 99a -2.1063 17.21
89a -9.4033 100a -1.7188 3.05
89a -9.4033 101a -1.6393 26.65
90a -8.8203 99a -2.1063 1.38
90a -8.8203 100a -1.7188 5.55
90a -8.8203 101a -1.6393 8.89
94a -7.2247 103a -0.4376 3.49
94a -7.2247 104a -0.1466 4.77

55 singlet∆E (eV): 6.50Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4743 99a -2.1063 2.25
88a -9.4743 101a -1.6393 1.17
89a -9.4033 100a -1.7188 2.66
89a -9.4033 101a -1.6393 2.36
92a -7.5949 103a -0.4376 6.77
92a -7.5949 105a 0.0539 1.18
92a -7.5949 107a 0.3305 10.85
93a -7.3998 103a -0.4376 5.92
93a -7.3998 104a -0.1466 9.3
93a -7.3998 106a 0.1261 1.97

56 singlet∆E (eV): 6.52Osc. strength : 7.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4743 99a -2.1063 25.34
88a -9.4743 100a -1.7188 30.98
88a -9.4743 101a -1.6393 4.96
89a -9.4033 99a -2.1063 2.31
89a -9.4033 100a -1.7188 11.41
89a -9.4033 101a -1.6393 1.61
90a -8.8203 101a -1.6393 13.01

57 singlet∆E (eV): 6.52Osc. strength : 1.42E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.5338 98a -2.3699 1.26
88a -9.4743 99a -2.1063 7.47
88a -9.4743 101a -1.6393 5.33
89a -9.4033 99a -2.1063 2.1
89a -9.4033 100a -1.7188 11.26
89a -9.4033 101a -1.6393 8.94
90a -8.8203 99a -2.1063 2.74
90a -8.8203 101a -1.6393 37.89
91a -8.6443 98a -2.3699 1.12
92a -7.5949 107a 0.3305 2.26

58 singlet∆E (eV): 6.54Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8203 101a -1.6393 1.6
92a -7.5949 103a -0.4376 12.58
92a -7.5949 104a -0.1466 2.99
92a -7.5949 105a 0.0539 4.1
92a -7.5949 106a 0.1261 8.42
92a -7.5949 107a 0.3305 19.34
92a -7.5949 108a 0.4285 3.04
92a -7.5949 114a 0.8455 1.18
92a -7.5949 116a 0.9902 2.06
93a -7.3998 103a -0.4376 3.35

59 singlet∆E (eV): 6.57Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3998 103a -0.4376 2.83
93a -7.3998 104a -0.1466 1.69
93a -7.3998 105a 0.0539 1.11
94a -7.2247 104a -0.1466 11.24
94a -7.2247 105a 0.0539 3.89
94a -7.2247 108a 0.4285 1.01
95a -7.2039 106a 0.1261 2.97
96a -7.1880 103a -0.4376 1.93
96a -7.1880 104a -0.1466 1.62
96a -7.1880 105a 0.0539 10.08

60 singlet∆E (eV): 6.59Osc. strength : 8.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8203 101a -1.6393 2.06
94a -7.2247 104a -0.1466 27.41
94a -7.2247 105a 0.0539 27.92
94a -7.2247 106a 0.1261 3.77
94a -7.2247 108a 0.4285 2.16
94a -7.2247 109a 0.5087 1.5
94a -7.2247 112a 0.7393 1.31
95a -7.2039 104a -0.1466 1.12
95a -7.2039 105a 0.0539 4.82
96a -7.1880 104a -0.1466 1.07

61 singlet∆E (eV): 6.62Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5949 103a -0.4376 1.61
93a -7.3998 104a -0.1466 36.6
93a -7.3998 105a 0.0539 6.63
94a -7.2247 104a -0.1466 1.33
94a -7.2247 105a 0.0539 2.86
95a -7.2039 104a -0.1466 1.91
95a -7.2039 105a 0.0539 3.2
95a -7.2039 106a 0.1261 1.62
95a -7.2039 107a 0.3305 1.14
95a -7.2039 108a 0.4285 3.48

62 singlet∆E (eV): 6.63Osc. strength : 4.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8203 101a -1.6393 2.39
93a -7.3998 104a -0.1466 8.22
93a -7.3998 105a 0.0539 2.57
94a -7.2247 104a -0.1466 1.02
94a -7.2247 105a 0.0539 1.21
95a -7.2039 104a -0.1466 7.39
95a -7.2039 105a 0.0539 24.28
95a -7.2039 106a 0.1261 9.14
95a -7.2039 107a 0.3305 11.35
95a -7.2039 108a 0.4285 3.3

63 singlet∆E (eV): 6.66Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5949 103a -0.4376 1.25
92a -7.5949 104a -0.1466 2.5
93a -7.3998 103a -0.4376 1.01
93a -7.3998 104a -0.1466 3.57
93a -7.3998 105a 0.0539 1.55
93a -7.3998 106a 0.1261 1.82
93a -7.3998 107a 0.3305 2.68
94a -7.2247 104a -0.1466 1.18
95a -7.2039 104a -0.1466 1.97
95a -7.2039 105a 0.0539 1.28

64 singlet∆E (eV): 6.70Osc. strength : 4.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2247 111a 0.6984 3.12
94a -7.2247 112a 0.7393 2.91
94a -7.2247 113a 0.7840 1.7
95a -7.2039 104a -0.1466 3.26
95a -7.2039 105a 0.0539 2.08
95a -7.2039 106a 0.1261 4.76
95a -7.2039 110a 0.5486 1.18
95a -7.2039 111a 0.6984 27.97
95a -7.2039 113a 0.7840 25.24
96a -7.1880 105a 0.0539 1.21

65 singlet∆E (eV): 6.70Osc. strength : 3.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2247 104a -0.1466 3.38
94a -7.2247 106a 0.1261 1.97
94a -7.2247 108a 0.4285 4.27
94a -7.2247 109a 0.5087 1.56
94a -7.2247 110a 0.5486 1.59
94a -7.2247 112a 0.7393 61.43
95a -7.2039 106a 0.1261 1.22
95a -7.2039 111a 0.6984 2.44
95a -7.2039 112a 0.7393 1.72
95a -7.2039 113a 0.7840 1.37

66 singlet∆E (eV): 6.71Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5949 104a -0.1466 6.39
92a -7.5949 105a 0.0539 3.83
93a -7.3998 104a -0.1466 3.24
93a -7.3998 105a 0.0539 1.98
93a -7.3998 106a 0.1261 1.54
93a -7.3998 110a 0.5486 2.2
93a -7.3998 111a 0.6984 1.36
93a -7.3998 113a 0.7840 2.92
94a -7.2247 112a 0.7393 1.23
95a -7.2039 105a 0.0539 2.1

67 singlet∆E (eV): 6.74Osc. strength : 3.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5949 104a -0.1466 22.57
92a -7.5949 105a 0.0539 1.56
92a -7.5949 110a 0.5486 1.62
93a -7.3998 104a -0.1466 2.85
93a -7.3998 105a 0.0539 16.32
93a -7.3998 106a 0.1261 1.56
94a -7.2247 106a 0.1261 1.99
94a -7.2247 112a 0.7393 1.46
96a -7.1880 106a 0.1261 7.12
96a -7.1880 112a 0.7393 4.43

68 singlet∆E (eV): 6.76Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5949 104a -0.1466 16.65
92a -7.5949 105a 0.0539 3.03
93a -7.3998 106a 0.1261 6.51
93a -7.3998 107a 0.3305 1.28
93a -7.3998 108a 0.4285 3.15
93a -7.3998 109a 0.5087 1.77
93a -7.3998 111a 0.6984 2.48
93a -7.3998 112a 0.7393 3.65
95a -7.2039 106a 0.1261 1.5
95a -7.2039 109a 0.5087 1.31

69 singlet∆E (eV): 6.78Osc. strength : 4.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5949 104a -0.1466 1.55
94a -7.2247 105a 0.0539 4.35
95a -7.2039 104a -0.1466 3.17
95a -7.2039 105a 0.0539 23.87
95a -7.2039 106a 0.1261 33.03
95a -7.2039 107a 0.3305 3.52
95a -7.2039 108a 0.4285 4.59
95a -7.2039 110a 0.5486 1.24
95a -7.2039 111a 0.6984 2.21
95a -7.2039 116a 0.9902 1.53

70 singlet∆E (eV): 6.79Osc. strength : 2.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5949 103a -0.4376 1.12
92a -7.5949 104a -0.1466 8.44
92a -7.5949 105a 0.0539 1.06
93a -7.3998 104a -0.1466 2.03
93a -7.3998 105a 0.0539 3.26
93a -7.3998 106a 0.1261 1.62
93a -7.3998 112a 0.7393 3.03
94a -7.2247 104a -0.1466 1.2
94a -7.2247 105a 0.0539 5.75
94a -7.2247 106a 0.1261 33.2

71 singlet∆E (eV): 6.80Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5949 104a -0.1466 4.53
93a -7.3998 105a 0.0539 13.64
93a -7.3998 106a 0.1261 4.99
93a -7.3998 112a 0.7393 2.37
94a -7.2247 104a -0.1466 1.09
94a -7.2247 105a 0.0539 4.41
94a -7.2247 106a 0.1261 20.13
94a -7.2247 110a 0.5486 2.3
94a -7.2247 112a 0.7393 1.83
95a -7.2039 105a 0.0539 3.61

72 singlet∆E (eV): 6.82Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5949 103a -0.4376 1.45
93a -7.3998 105a 0.0539 3.64
93a -7.3998 106a 0.1261 25.1
93a -7.3998 111a 0.6984 1.22
93a -7.3998 112a 0.7393 2.1
95a -7.2039 105a 0.0539 1.28
95a -7.2039 108a 0.4285 1.01
96a -7.1880 105a 0.0539 3.23
96a -7.1880 106a 0.1261 4.79
96a -7.1880 107a 0.3305 1.68

73 singlet∆E (eV): 6.87Osc. strength : 6.58E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5949 104a -0.1466 1.57
93a -7.3998 105a 0.0539 3.81
93a -7.3998 107a 0.3305 2.5
95a -7.2039 107a 0.3305 2.1
95a -7.2039 108a 0.4285 3.81
96a -7.1880 107a 0.3305 12.26
96a -7.1880 108a 0.4285 17.24
96a -7.1880 109a 0.5087 3.93
97a -7.1034 108a 0.4285 20.1
97a -7.1034 109a 0.5087 6.32

74 singlet∆E (eV): 6.91Osc. strength : 6.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5949 103a -0.4376 3.07
92a -7.5949 106a 0.1261 5.82
92a -7.5949 107a 0.3305 1.47
92a -7.5949 108a 0.4285 1.48
93a -7.3998 104a -0.1466 2.34
93a -7.3998 106a 0.1261 8
93a -7.3998 111a 0.6984 2.14
93a -7.3998 112a 0.7393 2.04
93a -7.3998 113a 0.7840 2.28
96a -7.1880 112a 0.7393 3.28

75 singlet∆E (eV): 6.94Osc. strength : 4.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0601 98a -2.3699 1.67
92a -7.5949 103a -0.4376 3.31
92a -7.5949 104a -0.1466 9.56
92a -7.5949 105a 0.0539 3.13
92a -7.5949 106a 0.1261 11
92a -7.5949 107a 0.3305 3.52
92a -7.5949 108a 0.4285 2.79
92a -7.5949 115a 0.9356 1.02
92a -7.5949 116a 0.9902 1.3
93a -7.3998 105a 0.0539 13.43

76 singlet∆E (eV): 6.95Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0601 98a -2.3699 1.04
92a -7.5949 103a -0.4376 1.31
92a -7.5949 105a 0.0539 6.83
92a -7.5949 106a 0.1261 10.43
93a -7.3998 106a 0.1261 1.9
94a -7.2247 109a 0.5087 1.18
95a -7.2039 105a 0.0539 5.73
95a -7.2039 106a 0.1261 1.66
95a -7.2039 108a 0.4285 4.09
95a -7.2039 109a 0.5087 12.93

77 singlet∆E (eV): 6.97Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0601 98a -2.3699 90.36

78 singlet∆E (eV): 6.97Osc. strength : 6.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5949 105a 0.0539 7.69
92a -7.5949 106a 0.1261 9.84
93a -7.3998 104a -0.1466 1.08
93a -7.3998 112a 0.7393 1.16
95a -7.2039 104a -0.1466 1.09
95a -7.2039 105a 0.0539 1.09
95a -7.2039 106a 0.1261 2.59
95a -7.2039 107a 0.3305 1.19
95a -7.2039 108a 0.4285 15.37
95a -7.2039 109a 0.5087 5.11

79 singlet∆E (eV): 6.98Osc. strength : 2.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5949 105a 0.0539 2.8
92a -7.5949 106a 0.1261 3.56
93a -7.3998 106a 0.1261 1.33
93a -7.3998 109a 0.5087 1.69
93a -7.3998 112a 0.7393 2.32
95a -7.2039 108a 0.4285 2.34
95a -7.2039 109a 0.5087 4.54
95a -7.2039 112a 0.7393 1.52
96a -7.1880 108a 0.4285 2.94
96a -7.1880 109a 0.5087 7.75

80 singlet∆E (eV): 6.99Osc. strength : 1.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0601 98a -2.3699 1.47
88a -9.4743 100a -1.7188 18.81
88a -9.4743 101a -1.6393 3.01
89a -9.4033 100a -1.7188 45.16
89a -9.4033 101a -1.6393 28.61

81 singlet∆E (eV): 7.01Osc. strength : 8.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6443 102a -0.8580 3.96
92a -7.5949 106a 0.1261 1.35
94a -7.2247 104a -0.1466 2.06
94a -7.2247 105a 0.0539 2.72
94a -7.2247 106a 0.1261 5.33
94a -7.2247 108a 0.4285 4.11
94a -7.2247 109a 0.5087 22.8
94a -7.2247 110a 0.5486 2.85
94a -7.2247 112a 0.7393 2.52
94a -7.2247 116a 0.9902 2.31

82 singlet∆E (eV): 7.02Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6443 102a -0.8580 25.56
92a -7.5949 105a 0.0539 2.06
92a -7.5949 106a 0.1261 3.6
93a -7.3998 105a 0.0539 2.46
93a -7.3998 106a 0.1261 2.72
94a -7.2247 108a 0.4285 1.5
94a -7.2247 109a 0.5087 7.92
94a -7.2247 110a 0.5486 2.43
96a -7.1880 109a 0.5087 1.3
96a -7.1880 111a 0.6984 2.31

83 singlet∆E (eV): 7.04Osc. strength : 3.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6443 102a -0.8580 15.67
92a -7.5949 104a -0.1466 1.32
92a -7.5949 105a 0.0539 4.83
92a -7.5949 106a 0.1261 5.13
93a -7.3998 106a 0.1261 6.13
94a -7.2247 109a 0.5087 3.19
95a -7.2039 105a 0.0539 3.79
95a -7.2039 106a 0.1261 7.79
95a -7.2039 107a 0.3305 14.45
95a -7.2039 108a 0.4285 1.26

84 singlet∆E (eV): 7.04Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6443 102a -0.8580 13.1
92a -7.5949 104a -0.1466 1.19
92a -7.5949 105a 0.0539 10.13
92a -7.5949 106a 0.1261 1.81
93a -7.3998 106a 0.1261 1.37
94a -7.2247 106a 0.1261 2.12
94a -7.2247 107a 0.3305 2.52
94a -7.2247 109a 0.5087 1.05
95a -7.2039 105a 0.0539 4.66
95a -7.2039 106a 0.1261 9.73

85 singlet∆E (eV): 7.04Osc. strength : 3.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6443 102a -0.8580 25.35
92a -7.5949 106a 0.1261 3.74
93a -7.3998 104a -0.1466 1.34
93a -7.3998 106a 0.1261 1.94
93a -7.3998 109a 0.5087 2.68
94a -7.2247 109a 0.5087 9.4
94a -7.2247 110a 0.5486 1.53
95a -7.2039 107a 0.3305 2.52
95a -7.2039 109a 0.5087 2.26
96a -7.1880 107a 0.3305 2.26

86 singlet∆E (eV): 7.05Osc. strength : 4.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8203 102a -0.8580 1.02
91a -8.6443 102a -0.8580 6.48
92a -7.5949 104a -0.1466 2.23
92a -7.5949 105a 0.0539 25.91
92a -7.5949 106a 0.1261 5.08
92a -7.5949 107a 0.3305 2.05
93a -7.3998 105a 0.0539 4.95
93a -7.3998 106a 0.1261 2.39
94a -7.2247 107a 0.3305 1.46
95a -7.2039 107a 0.3305 4.62

87 singlet∆E (eV): 7.07Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4743 100a -1.7188 5.38
88a -9.4743 101a -1.6393 49.34
89a -9.4033 100a -1.7188 3.21
89a -9.4033 101a -1.6393 5.91
94a -7.2247 109a 0.5087 1.23
95a -7.2039 108a 0.4285 10
95a -7.2039 109a 0.5087 5.47
95a -7.2039 115a 0.9356 1.42
96a -7.1880 108a 0.4285 1.15
96a -7.1880 109a 0.5087 2.57

88 singlet∆E (eV): 7.08Osc. strength : 1.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4743 100a -1.7188 2.82
88a -9.4743 101a -1.6393 24.63
89a -9.4033 100a -1.7188 1.48
89a -9.4033 101a -1.6393 3.58
94a -7.2247 109a 0.5087 1.52
95a -7.2039 104a -0.1466 1.12
95a -7.2039 105a 0.0539 1.6
95a -7.2039 107a 0.3305 2.16
95a -7.2039 108a 0.4285 20.99
95a -7.2039 109a 0.5087 16.33

89 singlet∆E (eV): 7.09Osc. strength : 8.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4743 101a -1.6393 1.12
92a -7.5949 102a -0.8580 1.26
93a -7.3998 107a 0.3305 3.32
93a -7.3998 108a 0.4285 5.37
93a -7.3998 109a 0.5087 2.28
94a -7.2247 108a 0.4285 3.35
95a -7.2039 109a 0.5087 13.61
95a -7.2039 110a 0.5486 6.69
96a -7.1880 107a 0.3305 3.16
96a -7.1880 108a 0.4285 5.28

90 singlet∆E (eV): 7.10Osc. strength : 7.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5949 105a 0.0539 2.74
94a -7.2247 104a -0.1466 1.13
94a -7.2247 105a 0.0539 4.33
94a -7.2247 107a 0.3305 28.94
94a -7.2247 108a 0.4285 25.22
94a -7.2247 109a 0.5087 10.1
94a -7.2247 110a 0.5486 10.01
94a -7.2247 114a 0.8455 1.21
95a -7.2039 110a 0.5486 1.28
96a -7.1880 107a 0.3305 1.37

91 singlet∆E (eV): 7.14Osc. strength : 2.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0601 102a -0.8580 1.9
90a -8.8203 102a -0.8580 77.22
91a -8.6443 102a -0.8580 1.98
93a -7.3998 108a 0.4285 1.86
96a -7.1880 108a 0.4285 1.93
97a -7.1034 111a 0.6984 1.38
97a -7.1034 113a 0.7840 1.03

92 singlet∆E (eV): 7.16Osc. strength : 4.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8203 102a -0.8580 1.18
92a -7.5949 105a 0.0539 2.7
92a -7.5949 106a 0.1261 2.02
93a -7.3998 105a 0.0539 1.88
93a -7.3998 107a 0.3305 21.6
93a -7.3998 108a 0.4285 2.52
93a -7.3998 109a 0.5087 3.1
94a -7.2247 107a 0.3305 1.99
95a -7.2039 107a 0.3305 1.54
96a -7.1880 107a 0.3305 8.72

93 singlet∆E (eV): 7.17Osc. strength : 6.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8203 102a -0.8580 4.04
92a -7.5949 105a 0.0539 1.05
92a -7.5949 106a 0.1261 1.21
92a -7.5949 107a 0.3305 1.07
93a -7.3998 105a 0.0539 1.3
93a -7.3998 108a 0.4285 1.83
93a -7.3998 109a 0.5087 1.77
93a -7.3998 110a 0.5486 1.57
94a -7.2247 107a 0.3305 30.83
94a -7.2247 108a 0.4285 7.06

94 singlet∆E (eV): 7.17Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8203 102a -0.8580 6.62
92a -7.5949 106a 0.1261 1.41
93a -7.3998 105a 0.0539 1.43
93a -7.3998 108a 0.4285 6.47
93a -7.3998 109a 0.5087 5.68
93a -7.3998 110a 0.5486 1.97
94a -7.2247 107a 0.3305 22.49
94a -7.2247 108a 0.4285 7.7
94a -7.2247 109a 0.5087 4.68
94a -7.2247 110a 0.5486 1.56

95 singlet∆E (eV): 7.18Osc. strength : 7.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0601 99a -2.1063 7.59
91a -8.6443 102a -0.8580 2.06
92a -7.5949 102a -0.8580 1.54
92a -7.5949 106a 0.1261 2.56
93a -7.3998 106a 0.1261 2.21
93a -7.3998 107a 0.3305 1.47
93a -7.3998 108a 0.4285 1.3
93a -7.3998 109a 0.5087 9.12
96a -7.1880 109a 0.5087 1.71
96a -7.1880 110a 0.5486 5.03

96 singlet∆E (eV): 7.20Osc. strength : 7.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5949 107a 0.3305 2.39
93a -7.3998 106a 0.1261 1.72
93a -7.3998 107a 0.3305 5.35
93a -7.3998 108a 0.4285 2.36
93a -7.3998 109a 0.5087 4.75
93a -7.3998 110a 0.5486 4.57
94a -7.2247 108a 0.4285 1.73
94a -7.2247 109a 0.5087 1.49
94a -7.2247 110a 0.5486 2.94
94a -7.2247 113a 0.7840 1.93

97 singlet∆E (eV): 7.21Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0601 99a -2.1063 86.51
96a -7.1880 110a 0.5486 1.84
97a -7.1034 113a 0.7840 1.26

98 singlet∆E (eV): 7.22Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0601 99a -2.1063 1.77
93a -7.3998 107a 0.3305 2.44
93a -7.3998 108a 0.4285 2
93a -7.3998 109a 0.5087 10.24
93a -7.3998 110a 0.5486 2.61
94a -7.2247 108a 0.4285 1.42
94a -7.2247 109a 0.5087 1.96
94a -7.2247 110a 0.5486 7.91
94a -7.2247 111a 0.6984 8.94
94a -7.2247 113a 0.7840 12.75

99 singlet∆E (eV): 7.24Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5949 107a 0.3305 4.61
92a -7.5949 108a 0.4285 7.23
92a -7.5949 109a 0.5087 3.87
93a -7.3998 108a 0.4285 19.04
93a -7.3998 114a 0.8455 2.53
94a -7.2247 107a 0.3305 1.03
94a -7.2247 108a 0.4285 1.03
94a -7.2247 110a 0.5486 6.26
94a -7.2247 111a 0.6984 5.67
94a -7.2247 113a 0.7840 8.18

100 singlet∆E (eV): 7.25Osc. strength : 8.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2247 108a 0.4285 1.75
94a -7.2247 109a 0.5087 1.13
94a -7.2247 114a 0.8455 1.17
95a -7.2039 108a 0.4285 5.36
95a -7.2039 109a 0.5087 9.18
95a -7.2039 110a 0.5486 40.52
95a -7.2039 114a 0.8455 20.49
96a -7.1880 109a 0.5087 1.4
96a -7.1880 110a 0.5486 3.48
96a -7.1880 114a 0.8455 2.19

101 singlet∆E (eV): 7.27Osc. strength : 3.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5949 107a 0.3305 2.71
92a -7.5949 108a 0.4285 3.65
92a -7.5949 109a 0.5087 3.47
93a -7.3998 107a 0.3305 2.61
93a -7.3998 109a 0.5087 1.84
93a -7.3998 110a 0.5486 2.54
94a -7.2247 106a 0.1261 3.54
94a -7.2247 108a 0.4285 12.99
94a -7.2247 110a 0.5486 24.93
94a -7.2247 111a 0.6984 3.6

102 singlet∆E (eV): 7.27Osc. strength : 2.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5949 107a 0.3305 4.17
92a -7.5949 109a 0.5087 1.77
93a -7.3998 107a 0.3305 11.53
93a -7.3998 108a 0.4285 3.33
93a -7.3998 109a 0.5087 2.48
93a -7.3998 110a 0.5486 4.1
93a -7.3998 111a 0.6984 1.09
93a -7.3998 113a 0.7840 2.18
94a -7.2247 106a 0.1261 1.6
94a -7.2247 108a 0.4285 5.4

103 singlet∆E (eV): 7.29Osc. strength : 5.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5949 108a 0.4285 2.28
92a -7.5949 109a 0.5087 1.12
93a -7.3998 106a 0.1261 1.12
93a -7.3998 108a 0.4285 11.78
93a -7.3998 109a 0.5087 13.52
93a -7.3998 110a 0.5486 8.28
94a -7.2247 108a 0.4285 1.31
94a -7.2247 110a 0.5486 5.24
96a -7.1880 108a 0.4285 2.21
96a -7.1880 109a 0.5087 1.58

104 singlet∆E (eV): 7.30Osc. strength : 3.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5949 108a 0.4285 23.21
92a -7.5949 109a 0.5087 6.48
92a -7.5949 110a 0.5486 1.17
92a -7.5949 116a 0.9902 1.13
93a -7.3998 107a 0.3305 3.45
93a -7.3998 108a 0.4285 5.62
93a -7.3998 110a 0.5486 13.69
93a -7.3998 116a 0.9902 2.07
94a -7.2247 108a 0.4285 2.18
94a -7.2247 111a 0.6984 1.86

105 singlet∆E (eV): 7.32Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5949 104a -0.1466 1.06
92a -7.5949 107a 0.3305 7.02
92a -7.5949 108a 0.4285 1.47
92a -7.5949 110a 0.5486 1.86
93a -7.3998 107a 0.3305 3.73
93a -7.3998 110a 0.5486 10.09
93a -7.3998 111a 0.6984 1.1
93a -7.3998 113a 0.7840 1.41
95a -7.2039 110a 0.5486 1.19
95a -7.2039 111a 0.6984 1.08

106 singlet∆E (eV): 7.35Osc. strength : 3.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.5338 98a -2.3699 1.54
91a -8.6443 103a -0.4376 3.08
92a -7.5949 107a 0.3305 3.89
92a -7.5949 108a 0.4285 4.12
92a -7.5949 109a 0.5087 1.27
92a -7.5949 110a 0.5486 6.93
93a -7.3998 108a 0.4285 3.15
93a -7.3998 110a 0.5486 18.52
93a -7.3998 111a 0.6984 1.06
93a -7.3998 116a 0.9902 2.45

107 singlet∆E (eV): 7.36Osc. strength : 6.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6443 103a -0.4376 7.66
92a -7.5949 108a 0.4285 1.08
94a -7.2247 110a 0.5486 2
94a -7.2247 114a 0.8455 1.66
95a -7.2039 107a 0.3305 4.09
95a -7.2039 108a 0.4285 1.18
95a -7.2039 109a 0.5087 1.05
95a -7.2039 110a 0.5486 17.25
95a -7.2039 111a 0.6984 3.01
95a -7.2039 113a 0.7840 5.38

108 singlet∆E (eV): 7.37Osc. strength : 1.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8203 104a -0.1466 1.98
90a -8.8203 105a 0.0539 1.37
91a -8.6443 103a -0.4376 73.25
92a -7.5949 109a 0.5087 1.19
92a -7.5949 110a 0.5486 1.13
95a -7.2039 110a 0.5486 1.51
95a -7.2039 114a 0.8455 3.83
96a -7.1880 115a 0.9356 1.21

109 singlet∆E (eV): 7.39Osc. strength : 6.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.5338 98a -2.3699 3.87
91a -8.6443 103a -0.4376 1.02
92a -7.5949 108a 0.4285 2.05
92a -7.5949 114a 0.8455 1.43
93a -7.3998 109a 0.5087 4.87
93a -7.3998 113a 0.7840 1.23
93a -7.3998 114a 0.8455 4.47
94a -7.2247 111a 0.6984 2.02
95a -7.2039 117a 1.0956 1.23
96a -7.1880 111a 0.6984 4.81

110 singlet∆E (eV): 7.40Osc. strength : 1.01E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.1848 98a -2.3699 2.08
85a -10.7014 99a -2.1063 1.74
86a -10.5338 98a -2.3699 67.18
86a -10.5338 99a -2.1063 3.12
92a -7.5949 110a 0.5486 1.83
94a -7.2247 114a 0.8455 1.99
96a -7.1880 114a 0.8455 2.31
97a -7.1034 115a 0.9356 1.25
97a -7.1034 117a 1.0956 1.18

111 singlet∆E (eV): 7.41Osc. strength : 2.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.5338 98a -2.3699 4.98
92a -7.5949 108a 0.4285 1.46
92a -7.5949 109a 0.5087 3.64
92a -7.5949 110a 0.5486 4.87
94a -7.2247 106a 0.1261 1.32
94a -7.2247 109a 0.5087 1.42
94a -7.2247 110a 0.5486 2.7
94a -7.2247 111a 0.6984 6.33
94a -7.2247 114a 0.8455 23.78
94a -7.2247 115a 0.9356 8.19

112 singlet∆E (eV): 7.41Osc. strength : 2.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5949 107a 0.3305 2.72
92a -7.5949 108a 0.4285 6.73
92a -7.5949 109a 0.5087 20.26
92a -7.5949 111a 0.6984 2.27
92a -7.5949 113a 0.7840 1.83
92a -7.5949 117a 1.0956 1.04
93a -7.3998 109a 0.5087 1.21
93a -7.3998 110a 0.5486 1.99
93a -7.3998 111a 0.6984 6.55
93a -7.3998 113a 0.7840 3.21

113 singlet∆E (eV): 7.43Osc. strength : 7.71E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5949 109a 0.5087 2.68
92a -7.5949 110a 0.5486 15.8
93a -7.3998 110a 0.5486 1.02
94a -7.2247 114a 0.8455 6.49
94a -7.2247 115a 0.9356 1.31
95a -7.2039 114a 0.8455 1.69
96a -7.1880 112a 0.7393 3.5
96a -7.1880 114a 0.8455 7.85
96a -7.1880 116a 0.9902 2.93
96a -7.1880 118a 1.2098 3.93

114 singlet∆E (eV): 7.45Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5949 108a 0.4285 2.91
92a -7.5949 109a 0.5087 5.27
92a -7.5949 110a 0.5486 21.9
92a -7.5949 115a 0.9356 1.72
93a -7.3998 108a 0.4285 1.38
93a -7.3998 110a 0.5486 3.26
93a -7.3998 111a 0.6984 2.37
93a -7.3998 113a 0.7840 4.06
94a -7.2247 112a 0.7393 1.7
94a -7.2247 114a 0.8455 1.13

115 singlet∆E (eV): 7.46Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8203 103a -0.4376 1.3
92a -7.5949 108a 0.4285 1.32
92a -7.5949 109a 0.5087 3.22
92a -7.5949 110a 0.5486 7.74
92a -7.5949 113a 0.7840 1.05
93a -7.3998 107a 0.3305 1.09
93a -7.3998 109a 0.5087 1.5
93a -7.3998 110a 0.5486 2.26
93a -7.3998 113a 0.7840 2.98
93a -7.3998 114a 0.8455 3.92

116 singlet∆E (eV): 7.47Osc. strength : 2.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8203 103a -0.4376 1.98
94a -7.2247 111a 0.6984 1.36
94a -7.2247 114a 0.8455 1.67
94a -7.2247 115a 0.9356 1.37
95a -7.2039 109a 0.5087 7.08
95a -7.2039 111a 0.6984 7.65
95a -7.2039 112a 0.7393 8.26
95a -7.2039 113a 0.7840 5.74
95a -7.2039 114a 0.8455 8.99
95a -7.2039 115a 0.9356 27.05

117 singlet∆E (eV): 7.48Osc. strength : 3.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8203 103a -0.4376 3.02
92a -7.5949 108a 0.4285 1.64
92a -7.5949 109a 0.5087 4.03
93a -7.3998 110a 0.5486 1.11
93a -7.3998 111a 0.6984 3.83
93a -7.3998 113a 0.7840 4.35
93a -7.3998 118a 1.2098 1.13
95a -7.2039 112a 0.7393 1.48
95a -7.2039 113a 0.7840 1.19
95a -7.2039 118a 1.2098 1.39

118 singlet∆E (eV): 7.49Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2247 111a 0.6984 1.49
94a -7.2247 113a 0.7840 1.77
95a -7.2039 106a 0.1261 1.33
95a -7.2039 107a 0.3305 1.34
95a -7.2039 108a 0.4285 1.21
95a -7.2039 111a 0.6984 18.06
95a -7.2039 113a 0.7840 23.35
95a -7.2039 114a 0.8455 1.55
95a -7.2039 115a 0.9356 9.33
95a -7.2039 116a 0.9902 7.93

119 singlet∆E (eV): 7.50Osc. strength : 6.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8203 103a -0.4376 25.63
91a -8.6443 104a -0.1466 2.84
91a -8.6443 105a 0.0539 1.52
92a -7.5949 109a 0.5087 1.34
92a -7.5949 110a 0.5486 1.2
93a -7.3998 107a 0.3305 1.18
93a -7.3998 115a 0.9356 1.07
95a -7.2039 113a 0.7840 1.13
95a -7.2039 116a 0.9902 2.15
95a -7.2039 118a 1.2098 1.75

120 singlet∆E (eV): 7.50Osc. strength : 2.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8203 103a -0.4376 33.75
91a -8.6443 104a -0.1466 4.31
91a -8.6443 105a 0.0539 1.28
92a -7.5949 110a 0.5486 1.56
93a -7.3998 109a 0.5087 3.26
93a -7.3998 111a 0.6984 2.15
93a -7.3998 115a 0.9356 1.12
93a -7.3998 116a 0.9902 2
93a -7.3998 117a 1.0956 1.12
95a -7.2039 111a 0.6984 2.93

121 singlet∆E (eV): 7.51Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8203 103a -0.4376 6.34
92a -7.5949 108a 0.4285 5.54
92a -7.5949 109a 0.5087 2.66
92a -7.5949 110a 0.5486 4
93a -7.3998 109a 0.5087 1.52
93a -7.3998 110a 0.5486 1.39
93a -7.3998 111a 0.6984 12.5
93a -7.3998 113a 0.7840 6.36
93a -7.3998 114a 0.8455 3.14
93a -7.3998 116a 0.9902 3.79

122 singlet∆E (eV): 7.53Osc. strength : 5.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7014 98a -2.3699 3.41
86a -10.5338 98a -2.3699 1.18
90a -8.8203 103a -0.4376 1.68
92a -7.5949 108a 0.4285 1.85
92a -7.5949 109a 0.5087 3.26
92a -7.5949 110a 0.5486 1.22
93a -7.3998 109a 0.5087 2.49
93a -7.3998 113a 0.7840 2.52
93a -7.3998 117a 1.0956 1.67
95a -7.2039 115a 0.9356 1.55

123 singlet∆E (eV): 7.55Osc. strength : 3.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7014 98a -2.3699 11.72
86a -10.5338 99a -2.1063 7.38
90a -8.8203 103a -0.4376 1.12
92a -7.5949 109a 0.5087 1.23
92a -7.5949 110a 0.5486 3.65
92a -7.5949 111a 0.6984 1.16
92a -7.5949 113a 0.7840 1.06
93a -7.3998 111a 0.6984 3.56
93a -7.3998 113a 0.7840 2.15
93a -7.3998 115a 0.9356 2.09

124 singlet∆E (eV): 7.57Osc. strength : 2.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7014 98a -2.3699 36.18
85a -10.7014 99a -2.1063 2.31
86a -10.5338 98a -2.3699 1.44
86a -10.5338 99a -2.1063 15.72
92a -7.5949 113a 0.7840 1.89
92a -7.5949 114a 0.8455 1.19
93a -7.3998 111a 0.6984 1.37
94a -7.2247 113a 0.7840 1.26
96a -7.1880 117a 1.0956 2.88
97a -7.1034 115a 0.9356 1.29

125 singlet∆E (eV): 7.57Osc. strength : 2.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7014 98a -2.3699 1.85
93a -7.3998 111a 0.6984 2.33
93a -7.3998 114a 0.8455 1.82
94a -7.2247 109a 0.5087 1.81
94a -7.2247 111a 0.6984 9.44
94a -7.2247 113a 0.7840 19.09
94a -7.2247 114a 0.8455 1.38
94a -7.2247 116a 0.9902 16.84
94a -7.2247 117a 1.0956 11.13
94a -7.2247 118a 1.2098 1.5

126 singlet∆E (eV): 7.58Osc. strength : 5.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7014 98a -2.3699 2.22
86a -10.5338 99a -2.1063 8.56
87a -10.0601 100a -1.7188 1.4
92a -7.5949 109a 0.5087 1.02
92a -7.5949 111a 0.6984 1.05
92a -7.5949 113a 0.7840 1.46
93a -7.3998 108a 0.4285 1.17
93a -7.3998 112a 0.7393 1.92
93a -7.3998 114a 0.8455 9.22
93a -7.3998 116a 0.9902 3.45

127 singlet∆E (eV): 7.60Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5949 107a 0.3305 1.61
92a -7.5949 108a 0.4285 2.64
92a -7.5949 111a 0.6984 4.69
92a -7.5949 113a 0.7840 3.21
92a -7.5949 114a 0.8455 1.05
92a -7.5949 116a 0.9902 2.84
93a -7.3998 111a 0.6984 9.05
93a -7.3998 112a 0.7393 4.36
93a -7.3998 113a 0.7840 1.23
93a -7.3998 115a 0.9356 2.76

128 singlet∆E (eV): 7.60Osc. strength : 1.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5949 111a 0.6984 1.91
92a -7.5949 113a 0.7840 1.22
93a -7.3998 111a 0.6984 2.19
94a -7.2247 111a 0.6984 1.48
94a -7.2247 112a 0.7393 3.92
94a -7.2247 114a 0.8455 3.03
94a -7.2247 116a 0.9902 1.44
95a -7.2039 108a 0.4285 1.47
95a -7.2039 112a 0.7393 55.32
95a -7.2039 115a 0.9356 3.15

129 singlet∆E (eV): 7.61Osc. strength : 2.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7014 98a -2.3699 1.13
86a -10.5338 99a -2.1063 8.8
92a -7.5949 107a 0.3305 3.02
92a -7.5949 113a 0.7840 1.42
92a -7.5949 115a 0.9356 2.19
92a -7.5949 116a 0.9902 3.52
93a -7.3998 109a 0.5087 1.17
93a -7.3998 111a 0.6984 5.1
93a -7.3998 112a 0.7393 3.83
93a -7.3998 113a 0.7840 1.39

130 singlet∆E (eV): 7.62Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7014 98a -2.3699 3.43
86a -10.5338 99a -2.1063 8.24
87a -10.0601 100a -1.7188 1.81
92a -7.5949 111a 0.6984 1
93a -7.3998 111a 0.6984 3.32
93a -7.3998 112a 0.7393 2.34
93a -7.3998 113a 0.7840 3.33
93a -7.3998 114a 0.8455 14.29
94a -7.2247 109a 0.5087 1.75
94a -7.2247 111a 0.6984 4.63

131 singlet∆E (eV): 7.64Osc. strength : 4.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.1115 98a -2.3699 1.4
85a -10.7014 98a -2.3699 12.25
86a -10.5338 99a -2.1063 17.24
92a -7.5949 109a 0.5087 6.64
92a -7.5949 111a 0.6984 7.46
92a -7.5949 113a 0.7840 6.55
93a -7.3998 113a 0.7840 5.92
93a -7.3998 114a 0.8455 7.2
93a -7.3998 116a 0.9902 1.96
96a -7.1880 115a 0.9356 4.99

132 singlet∆E (eV): 7.65Osc. strength : 1.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0601 102a -0.8580 3.03
92a -7.5949 108a 0.4285 1.33
92a -7.5949 111a 0.6984 1.73
92a -7.5949 113a 0.7840 4.74
92a -7.5949 116a 0.9902 3.2
93a -7.3998 112a 0.7393 26.37
93a -7.3998 114a 0.8455 3.03
93a -7.3998 116a 0.9902 2.78
94a -7.2247 111a 0.6984 1.04
94a -7.2247 112a 0.7393 1.43

133 singlet∆E (eV): 7.66Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7014 98a -2.3699 7.84
86a -10.5338 99a -2.1063 13.46
87a -10.0601 102a -0.8580 1.64
92a -7.5949 109a 0.5087 1.97
92a -7.5949 111a 0.6984 6.57
92a -7.5949 113a 0.7840 2.28
92a -7.5949 115a 0.9356 2.27
92a -7.5949 116a 0.9902 1.44
93a -7.3998 112a 0.7393 1.94
93a -7.3998 115a 0.9356 3.78

134 singlet∆E (eV): 7.66Osc. strength : 6.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5949 116a 0.9902 1.04
93a -7.3998 111a 0.6984 1.65
93a -7.3998 112a 0.7393 16.16
94a -7.2247 111a 0.6984 4.51
94a -7.2247 112a 0.7393 2.03
94a -7.2247 113a 0.7840 10.73
94a -7.2247 115a 0.9356 8.64
94a -7.2247 116a 0.9902 2.41
94a -7.2247 117a 1.0956 10.58
94a -7.2247 118a 1.2098 4.19

135 singlet∆E (eV): 7.67Osc. strength : 6.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0601 100a -1.7188 2.92
87a -10.0601 102a -0.8580 5.74
88a -9.4743 102a -0.8580 2.1
92a -7.5949 109a 0.5087 6.47
92a -7.5949 111a 0.6984 8.12
92a -7.5949 115a 0.9356 2.62
92a -7.5949 116a 0.9902 3.19
93a -7.3998 111a 0.6984 1.88
93a -7.3998 112a 0.7393 1.61
93a -7.3998 113a 0.7840 1.59

136 singlet∆E (eV): 7.67Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7014 99a -2.1063 1.27
85a -10.7014 100a -1.7188 1.67
86a -10.5338 99a -2.1063 1.84
86a -10.5338 100a -1.7188 1.1
87a -10.0601 100a -1.7188 34.56
88a -9.4743 102a -0.8580 10.63
89a -9.4033 102a -0.8580 7.52
93a -7.3998 111a 0.6984 1.03
93a -7.3998 113a 0.7840 4.04
93a -7.3998 115a 0.9356 1.29

137 singlet∆E (eV): 7.68Osc. strength : 5.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0601 100a -1.7188 1.14
87a -10.0601 102a -0.8580 1.98
88a -9.4743 102a -0.8580 2.01
92a -7.5949 113a 0.7840 1.03
93a -7.3998 111a 0.6984 8.91
93a -7.3998 112a 0.7393 3.21
93a -7.3998 113a 0.7840 9.51
93a -7.3998 114a 0.8455 5.77
93a -7.3998 115a 0.9356 8.82
94a -7.2247 111a 0.6984 1.26

138 singlet∆E (eV): 7.70Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0601 102a -0.8580 10.86
88a -9.4743 102a -0.8580 20.2
89a -9.4033 102a -0.8580 18.67
92a -7.5949 110a 0.5486 1.14
92a -7.5949 111a 0.6984 1.12
92a -7.5949 113a 0.7840 1.1
92a -7.5949 114a 0.8455 3.75
92a -7.5949 115a 0.9356 1.23
93a -7.3998 117a 1.0956 3.05
94a -7.2247 115a 0.9356 1.05

139 singlet∆E (eV): 7.71Osc. strength : 5.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0601 102a -0.8580 22.11
88a -9.4743 102a -0.8580 3.66
92a -7.5949 106a 0.1261 1.05
92a -7.5949 107a 0.3305 2.37
92a -7.5949 110a 0.5486 1.12
92a -7.5949 111a 0.6984 2.03
92a -7.5949 114a 0.8455 1.06
92a -7.5949 115a 0.9356 3.45
92a -7.5949 118a 1.2098 5.54
92a -7.5949 120a 1.4336 1.6

140 singlet∆E (eV): 7.72Osc. strength : 2.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7014 99a -2.1063 1.19
87a -10.0601 100a -1.7188 35.95
87a -10.0601 102a -0.8580 2.75
88a -9.4743 102a -0.8580 14.65
89a -9.4033 102a -0.8580 11.25
93a -7.3998 113a 0.7840 1.38
94a -7.2247 115a 0.9356 2.59
94a -7.2247 116a 0.9902 1.46
97a -7.1034 117a 1.0956 1.88
97a -7.1034 118a 1.2098 3.5

141 singlet∆E (eV): 7.73Osc. strength : 6.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.1115 98a -2.3699 1.39
85a -10.7014 99a -2.1063 3.59
86a -10.5338 100a -1.7188 1.09
86a -10.5338 101a -1.6393 1.87
87a -10.0601 100a -1.7188 1.69
87a -10.0601 102a -0.8580 3.88
89a -9.4033 102a -0.8580 1.78
92a -7.5949 116a 0.9902 1.73
93a -7.3998 112a 0.7393 1.22
93a -7.3998 113a 0.7840 1.11

142 singlet∆E (eV): 7.75Osc. strength : 4.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.1115 98a -2.3699 1.28
85a -10.7014 99a -2.1063 11.51
86a -10.5338 100a -1.7188 2.08
86a -10.5338 101a -1.6393 1.67
87a -10.0601 100a -1.7188 1.84
87a -10.0601 101a -1.6393 1.34
88a -9.4743 102a -0.8580 1.28
90a -8.8203 103a -0.4376 1.53
91a -8.6443 104a -0.1466 11.83
92a -7.5949 113a 0.7840 2.84

143 singlet∆E (eV): 7.76Osc. strength : 4.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7014 99a -2.1063 6.12
87a -10.0601 100a -1.7188 5.13
87a -10.0601 101a -1.6393 1.27
90a -8.8203 103a -0.4376 1.64
91a -8.6443 104a -0.1466 10.74
92a -7.5949 111a 0.6984 1.83
92a -7.5949 113a 0.7840 1.69
92a -7.5949 114a 0.8455 2.24
93a -7.3998 112a 0.7393 1.48
93a -7.3998 113a 0.7840 5.67

144 singlet∆E (eV): 7.76Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.1115 98a -2.3699 1.11
87a -10.0601 100a -1.7188 2.97
90a -8.8203 103a -0.4376 2.09
91a -8.6443 104a -0.1466 19.35
94a -7.2247 109a 0.5087 1.06
94a -7.2247 113a 0.7840 1.62
94a -7.2247 115a 0.9356 5.68
94a -7.2247 116a 0.9902 16.08
94a -7.2247 117a 1.0956 4.77
94a -7.2247 118a 1.2098 9.86

145 singlet∆E (eV): 7.77Osc. strength : 2.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7014 99a -2.1063 1.97
92a -7.5949 114a 0.8455 1.53
94a -7.2247 115a 0.9356 3.8
94a -7.2247 116a 0.9902 3.04
94a -7.2247 118a 1.2098 3.2
95a -7.2039 113a 0.7840 4.56
95a -7.2039 115a 0.9356 11.59
95a -7.2039 117a 1.0956 28.28
95a -7.2039 118a 1.2098 9.74
95a -7.2039 119a 1.3700 2.32

146 singlet∆E (eV): 7.78Osc. strength : 4.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7014 98a -2.3699 1.41
85a -10.7014 99a -2.1063 28.84
86a -10.5338 100a -1.7188 1.42
87a -10.0601 100a -1.7188 1.42
87a -10.0601 101a -1.6393 3.67
90a -8.8203 103a -0.4376 1.65
90a -8.8203 104a -0.1466 1.43
91a -8.6443 104a -0.1466 14.43
92a -7.5949 114a 0.8455 1.49
94a -7.2247 116a 0.9902 5.34

147 singlet∆E (eV): 7.80Osc. strength : 2.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7014 99a -2.1063 4.18
87a -10.0601 102a -0.8580 1.68
91a -8.6443 104a -0.1466 5.4
92a -7.5949 112a 0.7393 1.44
92a -7.5949 113a 0.7840 1.84
92a -7.5949 114a 0.8455 11.02
93a -7.3998 115a 0.9356 2.25
93a -7.3998 116a 0.9902 2.07
94a -7.2247 119a 1.3700 1.3
95a -7.2039 115a 0.9356 2.03

148 singlet∆E (eV): 7.80Osc. strength : 2.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.1115 98a -2.3699 1.1
85a -10.7014 99a -2.1063 2.11
87a -10.0601 102a -0.8580 1.69
90a -8.8203 104a -0.1466 1.14
91a -8.6443 104a -0.1466 5.26
92a -7.5949 112a 0.7393 2.26
92a -7.5949 113a 0.7840 1.21
92a -7.5949 114a 0.8455 7.05
92a -7.5949 115a 0.9356 2.83
92a -7.5949 116a 0.9902 1.39

149 singlet∆E (eV): 7.81Osc. strength : 3.15E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.1115 98a -2.3699 1.44
87a -10.0601 102a -0.8580 2.85
88a -9.4743 102a -0.8580 2.75
89a -9.4033 102a -0.8580 9.88
91a -8.6443 104a -0.1466 2.38
92a -7.5949 111a 0.6984 1.55
92a -7.5949 113a 0.7840 4.97
92a -7.5949 114a 0.8455 16.94
92a -7.5949 116a 0.9902 11.59
92a -7.5949 118a 1.2098 1.8

150 singlet∆E (eV): 7.82Osc. strength : 2.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.1115 98a -2.3699 3.35
87a -10.0601 101a -1.6393 22.2
88a -9.4743 102a -0.8580 2.19
89a -9.4033 102a -0.8580 8.71
92a -7.5949 108a 0.4285 1.21
92a -7.5949 110a 0.5486 1.18
92a -7.5949 111a 0.6984 8.93
92a -7.5949 112a 0.7393 2.48
92a -7.5949 113a 0.7840 2.33
92a -7.5949 117a 1.0956 6.11

151 singlet∆E (eV): 7.83Osc. strength : 2.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.4092 98a -2.3699 1.48
84a -11.1115 98a -2.3699 14.77
85a -10.7014 98a -2.3699 1.75
85a -10.7014 99a -2.1063 7.96
87a -10.0601 101a -1.6393 32.34
88a -9.4743 102a -0.8580 9.99
89a -9.4033 102a -0.8580 10.1
92a -7.5949 117a 1.0956 1.55
93a -7.3998 117a 1.0956 2.75
96a -7.1880 120a 1.4336 1.02

152 singlet∆E (eV): 7.84Osc. strength : 6.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.4092 98a -2.3699 1.39
84a -11.1115 98a -2.3699 11.31
85a -10.7014 99a -2.1063 2.71
87a -10.0601 101a -1.6393 1.71
92a -7.5949 111a 0.6984 2.67
92a -7.5949 113a 0.7840 3.23
92a -7.5949 117a 1.0956 1.28
92a -7.5949 118a 1.2098 2
93a -7.3998 115a 0.9356 1.42
93a -7.3998 118a 1.2098 3.23

153 singlet∆E (eV): 7.84Osc. strength : 3.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.4092 98a -2.3699 2.24
84a -11.1115 98a -2.3699 37.83
85a -10.7014 99a -2.1063 2.07
87a -10.0601 101a -1.6393 28.11
88a -9.4743 102a -0.8580 1.12
89a -9.4033 102a -0.8580 1.58
92a -7.5949 111a 0.6984 4.14
96a -7.1880 119a 1.3700 1.01
96a -7.1880 121a 1.5260 1.36

154 singlet∆E (eV): 7.86Osc. strength : 2.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4743 102a -0.8580 5.67
89a -9.4033 102a -0.8580 5.06
92a -7.5949 111a 0.6984 2.38
92a -7.5949 114a 0.8455 5.04
92a -7.5949 115a 0.9356 4.11
92a -7.5949 117a 1.0956 2.77
92a -7.5949 118a 1.2098 1.48
93a -7.3998 113a 0.7840 1.17
93a -7.3998 116a 0.9902 2.13
93a -7.3998 117a 1.0956 4.57

155 singlet∆E (eV): 7.86Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7014 99a -2.1063 1.05
87a -10.0601 102a -0.8580 7.74
88a -9.4743 102a -0.8580 6.38
89a -9.4033 102a -0.8580 7.31
92a -7.5949 114a 0.8455 1.46
92a -7.5949 115a 0.9356 2.61
93a -7.3998 117a 1.0956 5
93a -7.3998 118a 1.2098 2.28
94a -7.2247 114a 0.8455 3.79
94a -7.2247 117a 1.0956 9.91

156 singlet∆E (eV): 7.87Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.1115 98a -2.3699 2.17
86a -10.5338 101a -1.6393 1.1
87a -10.0601 102a -0.8580 9.05
88a -9.4743 102a -0.8580 6.57
89a -9.4033 102a -0.8580 9.45
92a -7.5949 111a 0.6984 3.77
92a -7.5949 112a 0.7393 11.74
92a -7.5949 113a 0.7840 1.93
92a -7.5949 115a 0.9356 2.15
92a -7.5949 116a 0.9902 2.81

157 singlet∆E (eV): 7.89Osc. strength : 7.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.1848 98a -2.3699 1.09
84a -11.1115 98a -2.3699 1.96
86a -10.5338 101a -1.6393 3.47
88a -9.4743 102a -0.8580 1.26
90a -8.8203 104a -0.1466 8.57
91a -8.6443 106a 0.1261 1.78
92a -7.5949 111a 0.6984 3.2
92a -7.5949 112a 0.7393 4.59
92a -7.5949 113a 0.7840 2.13
92a -7.5949 114a 0.8455 2.79

158 singlet∆E (eV): 7.89Osc. strength : 1.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.1848 98a -2.3699 1.79
86a -10.5338 100a -1.7188 1.16
87a -10.0601 102a -0.8580 1.75
90a -8.8203 104a -0.1466 6.25
91a -8.6443 104a -0.1466 1.13
91a -8.6443 106a 0.1261 1.71
92a -7.5949 112a 0.7393 36.26
92a -7.5949 114a 0.8455 1.48
92a -7.5949 117a 1.0956 1.07
92a -7.5949 118a 1.2098 4.29

159 singlet∆E (eV): 7.90Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.1848 98a -2.3699 1.53
90a -8.8203 103a -0.4376 1.42
90a -8.8203 104a -0.1466 18.49
90a -8.8203 105a 0.0539 1.23
91a -8.6443 103a -0.4376 1.1
91a -8.6443 104a -0.1466 1.66
91a -8.6443 105a 0.0539 5.16
91a -8.6443 106a 0.1261 5.81
91a -8.6443 109a 0.5087 1.52
92a -7.5949 112a 0.7393 16.04

160 singlet∆E (eV): 7.91Osc. strength : 2.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.1848 98a -2.3699 1.97
92a -7.5949 114a 0.8455 1.28
92a -7.5949 115a 0.9356 5.49
94a -7.2247 115a 0.9356 1.35
94a -7.2247 116a 0.9902 2.14
94a -7.2247 117a 1.0956 17.57
94a -7.2247 118a 1.2098 5.63
94a -7.2247 119a 1.3700 17.08
94a -7.2247 120a 1.4336 4.14
94a -7.2247 122a 1.5894 2.88

161 singlet∆E (eV): 7.91Osc. strength : 8.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8203 104a -0.1466 4.99
92a -7.5949 111a 0.6984 6.98
92a -7.5949 113a 0.7840 6.33
92a -7.5949 114a 0.8455 4.29
92a -7.5949 115a 0.9356 6.65
93a -7.3998 117a 1.0956 14.98
93a -7.3998 118a 1.2098 1.56
94a -7.2247 117a 1.0956 2.66
94a -7.2247 118a 1.2098 4.38
94a -7.2247 119a 1.3700 4.89

162 singlet∆E (eV): 7.91Osc. strength : 1.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8203 104a -0.1466 1.36
92a -7.5949 111a 0.6984 1.66
92a -7.5949 113a 0.7840 1.25
92a -7.5949 114a 0.8455 2.59
92a -7.5949 115a 0.9356 3.18
93a -7.3998 117a 1.0956 2.03
93a -7.3998 118a 1.2098 1.2
94a -7.2247 117a 1.0956 1.95
94a -7.2247 118a 1.2098 2.68
95a -7.2039 114a 0.8455 1.07

163 singlet∆E (eV): 7.92Osc. strength : 5.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.1848 98a -2.3699 3.62
87a -10.0601 102a -0.8580 1.8
92a -7.5949 111a 0.6984 2.47
92a -7.5949 112a 0.7393 2.2
92a -7.5949 113a 0.7840 9.29
92a -7.5949 115a 0.9356 2.23
92a -7.5949 116a 0.9902 1.46
93a -7.3998 116a 0.9902 4.83
93a -7.3998 117a 1.0956 1.53
94a -7.2247 119a 1.3700 4.69

164 singlet∆E (eV): 7.93Osc. strength : 2.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.1848 98a -2.3699 4.41
85a -10.7014 100a -1.7188 2.62
86a -10.5338 101a -1.6393 1.78
87a -10.0601 102a -0.8580 1.3
90a -8.8203 104a -0.1466 6.81
90a -8.8203 105a 0.0539 2.28
91a -8.6443 105a 0.0539 10.31
92a -7.5949 112a 0.7393 2.41
92a -7.5949 113a 0.7840 1.5
92a -7.5949 114a 0.8455 1.93

165 singlet∆E (eV): 7.93Osc. strength : 5.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.1848 98a -2.3699 36.83
90a -8.8203 104a -0.1466 14.88
90a -8.8203 105a 0.0539 2.44
91a -8.6443 105a 0.0539 5.29
93a -7.3998 116a 0.9902 1.17
93a -7.3998 117a 1.0956 6.41
93a -7.3998 118a 1.2098 3.09
95a -7.2039 121a 1.5260 1.07
96a -7.1880 119a 1.3700 7.1

166 singlet∆E (eV): 7.94Osc. strength : 4.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.1848 98a -2.3699 6.58
92a -7.5949 115a 0.9356 1.36
94a -7.2247 118a 1.2098 2.19
94a -7.2247 121a 1.5260 1.16
95a -7.2039 114a 0.8455 2.49
95a -7.2039 116a 0.9902 3.57
95a -7.2039 117a 1.0956 1.71
95a -7.2039 118a 1.2098 22.4
95a -7.2039 119a 1.3700 8.72
95a -7.2039 121a 1.5260 20.06

167 singlet∆E (eV): 7.95Osc. strength : 9.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.1848 98a -2.3699 19.98
90a -8.8203 104a -0.1466 4.46
90a -8.8203 105a 0.0539 2.29
91a -8.6443 105a 0.0539 9.72
92a -7.5949 113a 0.7840 4.64
92a -7.5949 115a 0.9356 12.46
92a -7.5949 116a 0.9902 10.53
92a -7.5949 118a 1.2098 2.28
93a -7.3998 117a 1.0956 3.23
95a -7.2039 118a 1.2098 1.15

168 singlet∆E (eV): 7.97Osc. strength : 8.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8203 103a -0.4376 1.98
90a -8.8203 105a 0.0539 5.43
90a -8.8203 106a 0.1261 1.55
91a -8.6443 105a 0.0539 23.43
91a -8.6443 106a 0.1261 2.23
92a -7.5949 114a 0.8455 1.82
92a -7.5949 118a 1.2098 4.63
93a -7.3998 114a 0.8455 1.15
93a -7.3998 119a 1.3700 3.9
95a -7.2039 119a 1.3700 1.71

169 singlet∆E (eV): 7.99Osc. strength : 5.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7014 99a -2.1063 1.53
86a -10.5338 100a -1.7188 9.3
87a -10.0601 102a -0.8580 1.37
90a -8.8203 104a -0.1466 2.01
91a -8.6443 105a 0.0539 1.96
92a -7.5949 112a 0.7393 1.38
92a -7.5949 117a 1.0956 7.53
92a -7.5949 118a 1.2098 3.62
93a -7.3998 116a 0.9902 2.39
93a -7.3998 120a 1.4336 1.54

170 singlet∆E (eV): 7.99Osc. strength : 2.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7014 99a -2.1063 1.66
85a -10.7014 100a -1.7188 3.76
86a -10.5338 100a -1.7188 7.4
87a -10.0601 102a -0.8580 1.29
90a -8.8203 104a -0.1466 1.13
91a -8.6443 106a 0.1261 1.99
92a -7.5949 113a 0.7840 2.28
92a -7.5949 116a 0.9902 8.43
92a -7.5949 117a 1.0956 17
92a -7.5949 118a 1.2098 5.68

171 singlet∆E (eV): 8.00Osc. strength : 1.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.1115 99a -2.1063 2.29
85a -10.7014 100a -1.7188 2.38
86a -10.5338 100a -1.7188 1.92
92a -7.5949 112a 0.7393 1.24
92a -7.5949 113a 0.7840 4.13
92a -7.5949 117a 1.0956 23.67
93a -7.3998 114a 0.8455 1.08
93a -7.3998 117a 1.0956 3.87
93a -7.3998 118a 1.2098 2.51
96a -7.1880 118a 1.2098 1.96

172 singlet∆E (eV): 8.01Osc. strength : 1.56E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.1848 99a -2.1063 1.57
84a -11.1115 99a -2.1063 12.41
85a -10.7014 100a -1.7188 5.19
86a -10.5338 100a -1.7188 6.43
86a -10.5338 101a -1.6393 12.58
89a -9.4033 103a -0.4376 2.48
92a -7.5949 117a 1.0956 1.47
93a -7.3998 119a 1.3700 1.54
95a -7.2039 120a 1.4336 2.79
95a -7.2039 121a 1.5260 1.15

173 singlet∆E (eV): 8.04Osc. strength : 8.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.5338 100a -1.7188 1.73
89a -9.4033 103a -0.4376 5.78
90a -8.8203 104a -0.1466 4.33
91a -8.6443 105a 0.0539 4.99
91a -8.6443 106a 0.1261 1.89
93a -7.3998 120a 1.4336 6.46
93a -7.3998 121a 1.5260 2.08
94a -7.2247 119a 1.3700 1.08
95a -7.2039 121a 1.5260 4.82
96a -7.1880 120a 1.4336 1.21

174 singlet∆E (eV): 8.05Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.1115 99a -2.1063 3.01
86a -10.5338 100a -1.7188 1.73
88a -9.4743 103a -0.4376 2.49
88a -9.4743 105a 0.0539 1.43
89a -9.4033 103a -0.4376 42.93
89a -9.4033 105a 0.0539 2.62
89a -9.4033 109a 0.5087 1.12
91a -8.6443 106a 0.1261 1.21
92a -7.5949 118a 1.2098 1.25
94a -7.2247 119a 1.3700 1.29

175 singlet∆E (eV): 8.05Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.1115 99a -2.1063 1.85
86a -10.5338 101a -1.6393 1.03
90a -8.8203 105a 0.0539 3.29
91a -8.6443 106a 0.1261 1.38
92a -7.5949 117a 1.0956 1.09
92a -7.5949 118a 1.2098 1.57
93a -7.3998 117a 1.0956 1.44
93a -7.3998 119a 1.3700 2.71
93a -7.3998 120a 1.4336 1.27
93a -7.3998 121a 1.5260 4.07

176 singlet∆E (eV): 8.06Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.1115 99a -2.1063 1.05
92a -7.5949 118a 1.2098 3.07
94a -7.2247 114a 0.8455 2.04
94a -7.2247 117a 1.0956 1.01
94a -7.2247 119a 1.3700 13.2
94a -7.2247 120a 1.4336 17.15
94a -7.2247 121a 1.5260 19.34
94a -7.2247 125a 1.7711 1.26
94a -7.2247 126a 1.8645 6.54
94a -7.2247 127a 2.0143 2.35

177 singlet∆E (eV): 8.06Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.4033 103a -0.4376 8.45
90a -8.8203 104a -0.1466 2.4
90a -8.8203 105a 0.0539 6.71
90a -8.8203 107a 0.3305 2.04
91a -8.6443 105a 0.0539 5.42
91a -8.6443 106a 0.1261 16.43
91a -8.6443 107a 0.3305 3.89
92a -7.5949 117a 1.0956 4.79
92a -7.5949 118a 1.2098 6.63
93a -7.3998 118a 1.2098 6.47

178 singlet∆E (eV): 8.07Osc. strength : 2.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.4092 99a -2.1063 3.28
84a -11.1115 99a -2.1063 40.51
86a -10.5338 99a -2.1063 1.05
89a -9.4033 103a -0.4376 12.28
91a -8.6443 106a 0.1261 1.09
93a -7.3998 123a 1.6854 1.35
94a -7.2247 121a 1.5260 1.03
95a -7.2039 122a 1.5894 4.44
96a -7.1880 123a 1.6854 5.86
97a -7.1034 122a 1.5894 3.69

179 singlet∆E (eV): 8.07Osc. strength : 8.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.1115 99a -2.1063 2.22
85a -10.7014 100a -1.7188 1.12
86a -10.5338 100a -1.7188 7.74
88a -9.4743 103a -0.4376 1.09
89a -9.4033 103a -0.4376 2.47
90a -8.8203 105a 0.0539 2.36
91a -8.6443 105a 0.0539 3.03
91a -8.6443 106a 0.1261 3.69
92a -7.5949 116a 0.9902 1.1
92a -7.5949 118a 1.2098 4.04

180 singlet∆E (eV): 8.08Osc. strength : 9.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.4092 98a -2.3699 1.91
82a -11.4092 99a -2.1063 1.63
84a -11.1115 99a -2.1063 13.57
85a -10.7014 100a -1.7188 3.05
86a -10.5338 101a -1.6393 3.76
91a -8.6443 106a 0.1261 1.19
93a -7.3998 118a 1.2098 1.2
93a -7.3998 119a 1.3700 3.61
93a -7.3998 121a 1.5260 1.79
93a -7.3998 123a 1.6854 2.22

181 singlet∆E (eV): 8.08Osc. strength : 2.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.1115 99a -2.1063 2.15
90a -8.8203 105a 0.0539 2.61
91a -8.6443 105a 0.0539 1.6
91a -8.6443 106a 0.1261 6.97
92a -7.5949 118a 1.2098 10.53
93a -7.3998 118a 1.2098 10.27
93a -7.3998 119a 1.3700 8.53
93a -7.3998 120a 1.4336 1.05
94a -7.2247 118a 1.2098 2.9
94a -7.2247 119a 1.3700 1.76

182 singlet∆E (eV): 8.10Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.5338 100a -1.7188 1.74
93a -7.3998 118a 1.2098 1.17
94a -7.2247 118a 1.2098 7.8
94a -7.2247 119a 1.3700 11.94
94a -7.2247 120a 1.4336 7.63
94a -7.2247 121a 1.5260 1.67
94a -7.2247 122a 1.5894 27.54
94a -7.2247 123a 1.6854 7.41
94a -7.2247 124a 1.7415 5.19
94a -7.2247 125a 1.7711 2.04

183 singlet∆E (eV): 8.11Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.4092 98a -2.3699 5.43
83a -11.1848 99a -2.1063 2.59
86a -10.5338 100a -1.7188 2.37
86a -10.5338 101a -1.6393 1.14
90a -8.8203 105a 0.0539 2.11
93a -7.3998 121a 1.5260 2.3
93a -7.3998 122a 1.5894 1.31
94a -7.2247 121a 1.5260 4.61
95a -7.2039 118a 1.2098 1.5
95a -7.2039 120a 1.4336 25.29

184 singlet∆E (eV): 8.12Osc. strength : 7.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7014 100a -1.7188 1.6
89a -9.4033 103a -0.4376 1.02
90a -8.8203 105a 0.0539 7.39
90a -8.8203 106a 0.1261 1.23
91a -8.6443 106a 0.1261 6.45
91a -8.6443 108a 0.4285 2.28
92a -7.5949 118a 1.2098 2.12
92a -7.5949 120a 1.4336 1.21
93a -7.3998 119a 1.3700 15.34
94a -7.2247 120a 1.4336 1.44

185 singlet∆E (eV): 8.13Osc. strength : 3.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.4092 98a -2.3699 5.31
83a -11.1848 99a -2.1063 5.42
84a -11.1115 99a -2.1063 1.09
85a -10.7014 100a -1.7188 1.15
86a -10.5338 100a -1.7188 14.68
86a -10.5338 101a -1.6393 1.27
93a -7.3998 119a 1.3700 9.78
94a -7.2247 120a 1.4336 3.25
94a -7.2247 121a 1.5260 7.04
94a -7.2247 125a 1.7711 1.46

186 singlet∆E (eV): 8.14Osc. strength : 6.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.7164 98a -2.3699 1.51
82a -11.4092 98a -2.3699 9.08
82a -11.4092 99a -2.1063 1.18
83a -11.1848 99a -2.1063 11.74
86a -10.5338 101a -1.6393 1.16
90a -8.8203 104a -0.1466 1.85
90a -8.8203 105a 0.0539 19.88
90a -8.8203 106a 0.1261 1.64
91a -8.6443 105a 0.0539 1.43
91a -8.6443 106a 0.1261 11.31

187 singlet∆E (eV): 8.14Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.7164 98a -2.3699 1.02
81a -11.6992 98a -2.3699 1.3
81a -11.6992 99a -2.1063 1.65
82a -11.4092 98a -2.3699 5.02
82a -11.4092 99a -2.1063 1.27
83a -11.1848 99a -2.1063 24.41
84a -11.1115 99a -2.1063 1.66
86a -10.5338 100a -1.7188 1.95
90a -8.8203 105a 0.0539 12.44
91a -8.6443 105a 0.0539 1.27

188 singlet∆E (eV): 8.16Osc. strength : 6.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.6992 98a -2.3699 1.74
88a -9.4743 103a -0.4376 6.2
89a -9.4033 103a -0.4376 1.36
93a -7.3998 119a 1.3700 2.96
93a -7.3998 120a 1.4336 12.35
93a -7.3998 121a 1.5260 9.15
93a -7.3998 122a 1.5894 2.28
94a -7.2247 121a 1.5260 1.37
94a -7.2247 125a 1.7711 1.45
95a -7.2039 122a 1.5894 1.27

189 singlet∆E (eV): 8.17Osc. strength : 7.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.6992 98a -2.3699 1.02
83a -11.1848 99a -2.1063 3.43
86a -10.5338 100a -1.7188 1.65
86a -10.5338 101a -1.6393 1.95
88a -9.4743 103a -0.4376 5.51
90a -8.8203 105a 0.0539 1.32
91a -8.6443 106a 0.1261 2.46
92a -7.5949 115a 0.9356 1.71
92a -7.5949 116a 0.9902 1.05
93a -7.3998 118a 1.2098 1.03

190 singlet∆E (eV): 8.18Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.4092 98a -2.3699 4.71
85a -10.7014 100a -1.7188 1.52
86a -10.5338 100a -1.7188 1.06
86a -10.5338 101a -1.6393 1.25
88a -9.4743 103a -0.4376 55.45
88a -9.4743 105a 0.0539 2.76
88a -9.4743 109a 0.5087 1.53
89a -9.4033 103a -0.4376 3.97
89a -9.4033 105a 0.0539 2.34
93a -7.3998 120a 1.4336 4.83

191 singlet∆E (eV): 8.19Osc. strength : 2.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.4092 98a -2.3699 5.38
83a -11.1848 99a -2.1063 2.85
86a -10.5338 101a -1.6393 2.07
88a -9.4743 103a -0.4376 2.68
90a -8.8203 105a 0.0539 1.51
90a -8.8203 106a 0.1261 5.95
91a -8.6443 107a 0.3305 1.54
92a -7.5949 119a 1.3700 1.17
92a -7.5949 120a 1.4336 2.76
93a -7.3998 119a 1.3700 1.82

192 singlet∆E (eV): 8.20Osc. strength : 3.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.4092 98a -2.3699 3.58
85a -10.7014 100a -1.7188 11.1
85a -10.7014 101a -1.6393 1.6
86a -10.5338 100a -1.7188 7.06
86a -10.5338 101a -1.6393 6.07
93a -7.3998 120a 1.4336 1.83
94a -7.2247 125a 1.7711 1.23
95a -7.2039 125a 1.7711 3.54
95a -7.2039 127a 2.0143 2.27
96a -7.1880 122a 1.5894 3.51

193 singlet∆E (eV): 8.21Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.4092 98a -2.3699 20.68
83a -11.1848 98a -2.3699 1.02
83a -11.1848 99a -2.1063 12.95
84a -11.1115 98a -2.3699 1.39
88a -9.4743 103a -0.4376 4.55
90a -8.8203 106a 0.1261 4
91a -8.6443 107a 0.3305 1.85
93a -7.3998 119a 1.3700 3.55
93a -7.3998 121a 1.5260 3.95
95a -7.2039 125a 1.7711 4.04

194 singlet∆E (eV): 8.22Osc. strength : 2.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.4092 98a -2.3699 2.44
83a -11.1848 99a -2.1063 3.43
85a -10.7014 100a -1.7188 1.52
90a -8.8203 106a 0.1261 34.39
91a -8.6443 105a 0.0539 3.56
91a -8.6443 106a 0.1261 3.46
91a -8.6443 107a 0.3305 7.16
91a -8.6443 110a 0.5486 2.16
91a -8.6443 114a 0.8455 1.1
92a -7.5949 119a 1.3700 2.43

195 singlet∆E (eV): 8.23Osc. strength : 3.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.7164 98a -2.3699 1.01
81a -11.6992 98a -2.3699 2.43
82a -11.4092 98a -2.3699 8.28
83a -11.1848 99a -2.1063 3.24
84a -11.1115 98a -2.3699 1.13
86a -10.5338 101a -1.6393 1.91
90a -8.8203 106a 0.1261 1.71
91a -8.6443 109a 0.5087 1.55
92a -7.5949 119a 1.3700 1.66
92a -7.5949 120a 1.4336 1.66

196 singlet∆E (eV): 8.23Osc. strength : 2.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7014 100a -1.7188 3.9
86a -10.5338 100a -1.7188 1.13
86a -10.5338 101a -1.6393 5.3
92a -7.5949 119a 1.3700 3.35
92a -7.5949 120a 1.4336 2.6
92a -7.5949 121a 1.5260 1.14
93a -7.3998 118a 1.2098 3.07
93a -7.3998 120a 1.4336 1.31
93a -7.3998 121a 1.5260 4.73
93a -7.3998 122a 1.5894 8.37

197 singlet∆E (eV): 8.24Osc. strength : 8.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.7164 98a -2.3699 1.79
82a -11.4092 98a -2.3699 6.85
82a -11.4092 99a -2.1063 1.51
83a -11.1848 99a -2.1063 6.11
85a -10.7014 100a -1.7188 18.23
86a -10.5338 101a -1.6393 7.46
90a -8.8203 106a 0.1261 2.96
92a -7.5949 119a 1.3700 1.07
92a -7.5949 120a 1.4336 3.82
93a -7.3998 119a 1.3700 1.41

198 singlet∆E (eV): 8.26Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.7164 98a -2.3699 1.91
80a -11.7164 99a -2.1063 1.55
81a -11.6992 98a -2.3699 8.5
86a -10.5338 101a -1.6393 2.5
90a -8.8203 106a 0.1261 3.9
91a -8.6443 109a 0.5087 2.95
92a -7.5949 118a 1.2098 1.67
92a -7.5949 120a 1.4336 3.11
93a -7.3998 121a 1.5260 3.56
94a -7.2247 120a 1.4336 1.26

199 singlet∆E (eV): 8.26Osc. strength : 2.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.7164 98a -2.3699 3.91
80a -11.7164 99a -2.1063 1.22
81a -11.6992 98a -2.3699 2.45
86a -10.5338 101a -1.6393 2.21
90a -8.8203 106a 0.1261 4.93
91a -8.6443 107a 0.3305 1.25
91a -8.6443 108a 0.4285 2.07
91a -8.6443 109a 0.5087 13.47
91a -8.6443 111a 0.6984 1.06
92a -7.5949 116a 0.9902 1.38

200 singlet∆E (eV): 8.28Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.7164 98a -2.3699 7.59
81a -11.6992 98a -2.3699 12.45
81a -11.6992 99a -2.1063 4.76
81a -11.6992 101a -1.6393 3.85
82a -11.4092 98a -2.3699 1.64
83a -11.1848 99a -2.1063 2.19
85a -10.7014 100a -1.7188 3.38
85a -10.7014 101a -1.6393 5.82
91a -8.6443 109a 0.5087 2.44
91a -8.6443 110a 0.5486 1.1

Final results

Total Energy -2175.78402581 Eh
Final Single Point Energy -2175.70358457
CPCM Dielectric -0.37185666 Eh
Nuclear Repulsion 2600.17765015 Eh

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