GENERAL INFO

Title: /Principal_dataset/3k 3k-f-anion_dmso__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328670
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C13H8N6O3S2
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 -4

Bond distances

Atom1 Atom2 Distance
S1 C21 1.758776
S2 C19 1.757870
H3 C11 1.079035
N4 H26 1.009339
N4 C22 1.377924
N4 H27 1.030503
N5 H29 1.009676
N5 C16 1.372072
N5 H28 1.034365
O6 C25 1.263616
O7 C15 1.268380
C8 C14 1.516506
C8 H30 1.096242
C8 C12 1.495887
C8 C24 1.516693
C9 C10 1.428788
C9 H31 1.080112
C9 C11 1.352923
C10 C12 1.358137
C10 H32 1.077203
C11 O13 1.353170
C12 O13 1.359791
C14 C15 1.428765
C14 C16 1.388301
C15 N17 1.367747
C16 N18 1.348384
N17 C19 1.334693
N18 C19 1.341864
N20 C21 1.343314
N20 C22 1.345333
C21 N23 1.332928
C22 C24 1.392217
N23 C25 1.369862
C24 C25 1.430327

Solvation input

CPCM Dielectric -0.87213125Eh

Parameters:
Epsilon 46.8260
Refrac 1.4170
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1850.06815744 Eh
Nuclear Repulsion 2288.15854718 Eh
Electronic Energy -4138.22670462 Eh
One Electron Energy -7179.06741859 Eh
Two Electron Energy 3040.84071397 Eh
Potential Energy -3693.11624208 Eh
Kinetic Energy 1843.04808464 Eh
Virial Ratio 2.00380895

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 5.28421 -2.32836 2.95585
y 0.71628 -0.23571 0.48057
z 10.35152 -2.87125 7.48027
μ [Debye] 20.48040

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 -67.989716 0.00 0 0.0000
1 singlet -67.849469 3.82 30780 324.885 1.54E-02 -3.42E-01 1.02E-01 1.94E-01 4.06E-01
2 singlet -67.843044 3.99 32191 310.652 8.48E-02 -2.84E-01 1.18E-01 -8.78E-01 9.31E-01
3 singlet -67.838645 4.11 33156 301.606 4.09E-02 1.67E-01 6.14E-01 -4.01E-02 6.37E-01
4 singlet -67.838292 4.12 33234 300.904 4.19E-02 2.34E-01 5.97E-01 5.87E-02 6.44E-01
5 singlet -67.832968 4.27 34402 290.684 2.34E-01 1.33 -5.31E-01 -4.14E-01 1.49
6 singlet -67.832670 4.27 34467 290.132 1.60E-01 1.15 -3.74E-01 -2.41E-01 1.23
7 singlet -67.830712 4.33 34897 286.558 3.56E-02 -4.72E-01 1.69E-01 2.89E-01 5.80E-01
8 singlet -67.830313 4.34 34985 285.842 1.42E-02 3.24E-01 -1.13E-01 -1.26E-01 3.66E-01
9 singlet -67.829762 4.35 35106 284.856 3.25E-04 -1.56E-02 4.44E-03 -5.28E-02 5.53E-02
10 singlet -67.829406 4.36 35184 284.225 2.60E-01 1.33 -4.21E-01 -6.91E-01 1.56
11 singlet -67.827544 4.41 35592 280.962 8.94E-03 -2.33E-01 1.18E-01 1.20E-01 2.87E-01
12 singlet -67.826762 4.43 35764 279.612 1.59E-02 -2.82E-01 1.09E-01 2.34E-01 3.82E-01
13 singlet -67.822979 4.54 36594 273.268 1.23E-01 4.86E-01 -8.49E-02 9.31E-01 1.05
14 singlet -67.821454 4.58 36929 270.791 2.34E-02 2.34E-01 3.92E-01 -8.34E-03 4.57E-01
15 singlet -67.821261 4.58 36971 270.482 2.16E-02 3.78E-02 4.34E-01 5.41E-02 4.39E-01
16 singlet -67.820822 4.60 37068 269.780 1.04E-02 -2.61E-01 -7.46E-02 -1.36E-01 3.04E-01
17 singlet -67.819723 4.63 37309 268.035 3.07E-02 2.65E-01 5.61E-02 4.45E-01 5.21E-01
18 singlet -67.818362 4.66 37608 265.905 1.12E-02 1.30E-01 -1.26E-01 2.56E-01 3.14E-01
19 singlet -67.816134 4.72 38097 262.493 2.51E-02 -2.05E-01 -2.09E-01 3.61E-01 4.65E-01
20 singlet -67.814326 4.77 38494 259.786 8.96E-03 2.63E-01 7.79E-03 8.33E-02 2.76E-01
21 singlet -67.813925 4.78 38582 259.194 1.49E-02 -1.95E-01 6.91E-02 -2.90E-01 3.56E-01
22 singlet -67.813726 4.79 38625 258.901 1.53E-02 -3.32E-01 9.90E-02 1.01E-01 3.61E-01
23 singlet -67.813229 4.80 38734 258.173 1.71E-03 -9.89E-02 -3.60E-02 5.89E-02 1.20E-01
24 singlet -67.812080 4.83 38986 256.503 8.41E-03 -9.37E-02 1.81E-01 1.71E-01 2.66E-01
25 singlet -67.811846 4.84 39038 256.166 1.11E-02 -2.01E-01 -2.31E-01 1.13E-02 3.06E-01
26 singlet -67.811775 4.84 39053 256.063 3.52E-02 -4.07E-01 7.00E-02 3.55E-01 5.45E-01
27 singlet -67.811564 4.85 39100 255.759 2.41E-03 -1.14E-01 2.60E-02 -8.01E-02 1.42E-01
28 singlet -67.810827 4.87 39261 254.706 3.30E-02 -9.66E-03 -2.84E-01 4.42E-01 5.26E-01
29 singlet -67.810619 4.87 39307 254.409 4.38E-02 2.78E-02 -4.61E-01 -3.92E-01 6.06E-01
30 singlet -67.809893 4.89 39466 253.382 7.96E-03 -6.17E-02 -2.14E-01 -1.28E-01 2.57E-01
31 singlet -67.809784 4.90 39490 253.230 5.98E-03 -1.07E-01 2.58E-02 -1.94E-01 2.23E-01
32 singlet -67.809184 4.91 39622 252.387 8.26E-03 5.09E-02 1.11E-01 -2.31E-01 2.62E-01
33 singlet -67.808806 4.92 39705 251.861 1.21E-02 2.24E-01 1.94E-01 -1.10E-01 3.16E-01
34 singlet -67.806763 4.98 40153 249.048 1.21E-02 2.12E-01 1.30E-01 1.93E-01 3.15E-01
35 singlet -67.806634 4.98 40182 248.872 7.50E-03 1.96E-01 -5.22E-02 1.42E-01 2.48E-01
36 singlet -67.805923 5.00 40338 247.909 5.25E-03 1.90E-01 -7.80E-02 -1.86E-02 2.07E-01
37 singlet -67.805890 5.00 40345 247.866 2.00E-02 3.67E-01 -1.50E-01 7.97E-02 4.04E-01
38 singlet -67.805102 5.02 40518 246.807 4.39E-03 4.13E-02 6.50E-02 1.72E-01 1.88E-01
39 singlet -67.804476 5.04 40655 245.973 5.29E-02 1.74E-01 -6.25E-02 6.27E-01 6.54E-01
40 singlet -67.804180 5.05 40720 245.580 8.67E-03 2.61E-01 2.76E-02 2.88E-02 2.64E-01
41 singlet -67.804102 5.05 40737 245.477 1.92E-02 2.95E-01 -4.56E-02 -2.57E-01 3.94E-01
42 singlet -67.803860 5.06 40790 245.158 1.30E-01 -9.14E-01 3.39E-01 3.21E-01 1.02
43 singlet -67.801837 5.11 41235 242.518 1.01E-02 -2.40E-01 7.31E-02 -1.32E-01 2.84E-01
44 singlet -67.800865 5.14 41448 241.269 1.58E-02 5.50E-02 -2.62E-02 -3.49E-01 3.54E-01
45 singlet -67.799570 5.17 41732 239.626 2.12E-03 9.09E-03 1.21E-01 4.24E-02 1.29E-01
46 singlet -67.799464 5.18 41755 239.493 6.35E-03 7.23E-02 -1.99E-01 -7.19E-02 2.23E-01
47 singlet -67.798945 5.19 41869 238.842 2.04E-02 -5.07E-02 3.96E-01 -3.30E-02 4.00E-01
48 singlet -67.798649 5.20 41934 238.471 6.69E-04 2.81E-02 6.19E-02 -2.50E-02 7.25E-02
49 singlet -67.798182 5.21 42037 237.891 5.34E-03 -1.30E-01 1.26E-01 9.41E-02 2.04E-01
50 singlet -67.797942 5.22 42089 237.592 4.36E-03 1.49E-01 1.01E-01 4.04E-02 1.84E-01
51 singlet -67.796559 5.26 42393 235.891 1.62E-02 -2.84E-01 1.84E-01 1.05E-01 3.55E-01
52 singlet -67.795756 5.28 42569 234.915 4.32E-03 9.79E-04 1.74E-01 -5.63E-02 1.82E-01
53 singlet -67.795239 5.29 42683 234.290 2.31E-02 3.79E-01 -1.65E-01 -8.40E-02 4.22E-01
54 singlet -67.794859 5.30 42766 233.834 4.27E-03 1.16E-01 -2.48E-02 1.36E-01 1.81E-01
55 singlet -67.794723 5.31 42796 233.670 2.59E-02 -1.08E-01 4.10E-01 1.38E-01 4.46E-01
56 singlet -67.794270 5.32 42895 233.128 9.05E-03 -4.53E-02 9.79E-02 -2.40E-01 2.63E-01
57 singlet -67.794041 5.32 42946 232.855 9.69E-04 1.25E-02 4.14E-02 7.45E-02 8.61E-02
58 singlet -67.793881 5.33 42981 232.665 1.26E-02 -4.20E-04 -8.46E-02 2.99E-01 3.10E-01
59 singlet -67.793390 5.34 43088 232.084 1.97E-02 -1.05E-02 3.56E-01 -1.54E-01 3.88E-01
60 singlet -67.792698 5.36 43240 231.268 1.70E-02 3.55E-01 4.38E-02 -3.52E-02 3.59E-01
61 singlet -67.792255 5.37 43337 230.750 3.37E-02 3.86E-01 3.16E-01 -8.09E-02 5.06E-01
62 singlet -67.792170 5.38 43356 230.651 9.19E-03 -5.50E-02 -1.99E-01 1.64E-01 2.64E-01
63 singlet -67.792057 5.38 43381 230.519 1.17E-02 2.56E-01 1.12E-01 -1.03E-01 2.98E-01
64 singlet -67.791598 5.39 43482 229.984 3.80E-02 -2.87E-01 -4.42E-01 -9.63E-02 5.36E-01
65 singlet -67.791272 5.40 43553 229.607 6.84E-03 -2.09E-01 -6.28E-02 -6.39E-02 2.27E-01
66 singlet -67.791131 5.40 43584 229.444 4.86E-02 4.55E-01 3.84E-01 1.09E-01 6.05E-01
67 singlet -67.790943 5.41 43625 229.226 4.71E-03 1.06E-01 1.09E-01 -1.11E-01 1.88E-01
68 singlet -67.790629 5.42 43694 228.865 1.55E-02 1.39E-01 2.93E-01 1.09E-01 3.42E-01
69 singlet -67.790464 5.42 43731 228.675 2.44E-03 -1.30E-01 3.56E-02 1.01E-02 1.35E-01
70 singlet -67.789911 5.44 43852 228.042 3.75E-03 -1.61E-01 2.38E-02 -4.01E-02 1.67E-01
71 singlet -67.789543 5.45 43933 227.623 2.19E-02 3.59E-01 1.71E-01 7.52E-02 4.05E-01
72 singlet -67.789031 5.46 44045 227.042 4.80E-03 1.65E-01 3.29E-02 8.52E-02 1.89E-01
73 singlet -67.788946 5.46 44064 226.947 1.17E-02 -2.28E-01 -1.75E-01 -6.75E-02 2.96E-01
74 singlet -67.788646 5.47 44130 226.607 2.76E-03 -8.90E-02 9.84E-02 5.47E-02 1.43E-01
75 singlet -67.788255 5.48 44215 226.168 1.84E-02 -5.35E-02 1.55E-01 -3.32E-01 3.70E-01
76 singlet -67.787835 5.49 44307 225.698 3.53E-03 -1.29E-01 -3.61E-03 9.74E-02 1.61E-01
77 singlet -67.787719 5.50 44333 225.568 5.95E-02 -1.00E-03 -1.22E-02 6.65E-01 6.65E-01
78 singlet -67.787508 5.50 44379 225.332 1.39E-02 2.30E-01 -2.24E-01 1.17E-02 3.21E-01
79 singlet -67.786820 5.52 44530 224.569 1.31E-02 9.90E-02 8.05E-02 -2.84E-01 3.12E-01
80 singlet -67.786249 5.54 44656 223.938 9.10E-03 1.73E-01 1.92E-01 1.43E-02 2.59E-01
81 singlet -67.785746 5.55 44766 223.386 2.70E-02 8.45E-02 -2.42E-03 -4.38E-01 4.46E-01
82 singlet -67.785428 5.56 44836 223.039 7.41E-03 -1.83E-01 -1.44E-01 6.40E-03 2.33E-01
83 singlet -67.785397 5.56 44843 223.004 1.04E-02 -2.20E-01 -1.15E-01 -1.21E-01 2.76E-01
84 singlet -67.784367 5.59 45069 221.886 4.31E-03 -8.84E-02 1.24E-01 9.00E-02 1.77E-01
85 singlet -67.783829 5.60 45187 221.307 1.06E-02 2.48E-01 -3.87E-02 1.21E-01 2.79E-01
86 singlet -67.783546 5.61 45249 221.002 5.85E-03 7.08E-02 -1.66E-01 -9.96E-02 2.06E-01
87 singlet -67.783210 5.62 45323 220.642 1.11E-02 -2.62E-01 -1.09E-01 1.43E-02 2.85E-01
88 singlet -67.782887 5.63 45394 220.298 2.51E-02 4.20E-01 7.03E-02 -3.49E-03 4.26E-01
89 singlet -67.782681 5.63 45439 220.079 3.04E-02 -3.61E-01 -2.73E-02 -2.98E-01 4.69E-01
90 singlet -67.782348 5.64 45512 219.726 4.10E-02 -1.90E-01 1.83E-01 4.77E-01 5.45E-01
91 singlet -67.781728 5.66 45648 219.070 4.46E-02 -4.44E-01 1.83E-01 3.02E-01 5.67E-01
92 singlet -67.781439 5.67 45711 218.766 1.11E-02 9.57E-02 1.12E-01 -2.41E-01 2.82E-01
93 singlet -67.781314 5.67 45739 218.636 6.25E-03 1.07E-01 -8.40E-02 -1.62E-01 2.12E-01
94 singlet -67.780758 5.69 45861 218.053 1.86E-02 3.37E-01 -3.75E-03 1.40E-01 3.65E-01
95 singlet -67.780371 5.70 45946 217.651 2.74E-02 1.65E-01 -3.16E-01 -2.63E-01 4.43E-01
96 singlet -67.780097 5.70 46006 217.366 3.94E-03 1.29E-01 9.87E-02 4.27E-02 1.68E-01
97 singlet -67.779725 5.71 46088 216.981 2.73E-04 1.08E-02 -1.51E-02 4.00E-02 4.41E-02
98 singlet -67.779632 5.72 46108 216.885 2.90E-03 4.01E-02 -7.88E-02 1.13E-01 1.44E-01
99 singlet -67.779233 5.73 46196 216.473 1.90E-03 -8.31E-02 -7.66E-02 -2.83E-02 1.16E-01
100 singlet -67.778932 5.74 46261 216.165 1.21E-02 -2.08E-01 1.79E-01 1.03E-01 2.94E-01
101 singlet -67.778627 5.74 46329 215.852 3.76E-02 4.20E-01 -1.53E-01 -2.58E-01 5.17E-01
102 singlet -67.778501 5.75 46356 215.723 2.40E-02 -2.50E-01 2.24E-01 2.41E-01 4.13E-01
103 singlet -67.778256 5.75 46410 215.474 4.76E-02 4.76E-01 -2.79E-01 -1.81E-01 5.81E-01
104 singlet -67.777588 5.77 46557 214.795 4.76E-03 3.46E-02 -1.57E-01 -8.85E-02 1.83E-01
105 singlet -67.777533 5.77 46569 214.739 1.64E-02 -2.62E-01 -1.03E-01 -1.92E-01 3.41E-01
106 singlet -67.777009 5.79 46684 214.210 2.54E-02 -3.71E-01 -4.14E-02 2.00E-01 4.23E-01
107 singlet -67.776252 5.81 46850 213.451 1.86E-02 1.25E-01 -1.65E-01 2.96E-01 3.61E-01
108 singlet -67.776132 5.81 46876 213.331 1.86E-02 -3.03E-01 1.89E-01 -5.42E-02 3.61E-01
109 singlet -67.775936 5.82 46919 213.135 9.30E-03 7.62E-02 2.37E-01 5.49E-02 2.55E-01
110 singlet -67.775710 5.82 46969 212.910 3.99E-02 3.41E-01 4.02E-01 3.76E-02 5.28E-01
111 singlet -67.775317 5.83 47055 212.520 6.38E-03 1.60E-01 1.31E-01 -4.00E-02 2.11E-01
112 singlet -67.774872 5.85 47153 212.080 2.72E-02 -1.82E-01 1.39E-01 -3.70E-01 4.36E-01
113 singlet -67.774672 5.85 47197 211.882 9.43E-03 1.53E-01 2.05E-01 1.06E-02 2.56E-01
114 singlet -67.774547 5.85 47224 211.760 3.19E-02 -1.26E-01 -4.34E-01 -1.31E-01 4.71E-01
115 singlet -67.774112 5.87 47319 211.332 5.14E-03 4.46E-02 1.56E-01 9.62E-02 1.89E-01
116 singlet -67.773897 5.87 47367 211.122 1.17E-02 -1.02E-01 -4.72E-02 -2.62E-01 2.85E-01
117 singlet -67.773584 5.88 47435 210.816 3.63E-02 8.52E-02 1.23E-01 -4.79E-01 5.02E-01
118 singlet -67.773352 5.89 47486 210.589 2.62E-02 -4.12E-01 -3.31E-02 1.02E-01 4.26E-01
119 singlet -67.773212 5.89 47517 210.453 3.44E-03 -9.91E-02 -1.05E-01 -5.30E-02 1.54E-01
120 singlet -67.772823 5.90 47602 210.076 4.37E-02 -4.68E-01 2.47E-01 1.47E-01 5.50E-01
121 singlet -67.772693 5.91 47631 209.951 2.54E-02 2.64E-01 -3.23E-01 3.82E-02 4.19E-01
122 singlet -67.772107 5.92 47759 209.385 4.93E-02 -3.63E-01 2.89E-01 3.53E-01 5.83E-01
123 singlet -67.771888 5.93 47807 209.175 6.65E-02 -1.95E-01 5.99E-01 -2.46E-01 6.77E-01
124 singlet -67.771646 5.93 47861 208.942 7.48E-03 9.96E-02 9.79E-03 2.03E-01 2.26E-01
125 singlet -67.771114 5.95 47977 208.434 4.03E-03 -8.30E-02 -4.46E-02 1.37E-01 1.66E-01
126 singlet -67.770950 5.95 48013 208.278 1.00E-02 -1.57E-01 8.09E-02 1.94E-01 2.63E-01
127 singlet -67.770560 5.96 48099 207.906 5.64E-03 -1.57E-01 -8.00E-03 1.17E-01 1.96E-01
128 singlet -67.770412 5.97 48131 207.766 2.22E-02 4.38E-03 -3.46E-01 -1.79E-01 3.89E-01
129 singlet -67.770378 5.97 48139 207.735 5.52E-03 -3.30E-02 1.36E-01 -1.34E-01 1.94E-01
130 singlet -67.770241 5.97 48169 207.604 1.02E-02 -5.53E-02 -1.21E-01 -2.28E-01 2.64E-01
131 singlet -67.769973 5.98 48228 207.352 1.71E-02 1.85E-01 -1.28E-02 2.87E-01 3.42E-01
132 singlet -67.769880 5.98 48248 207.264 1.72E-03 -2.30E-02 -4.32E-03 1.05E-01 1.08E-01
133 singlet -67.769687 5.99 48291 207.082 2.16E-02 1.63E-02 3.09E-01 2.26E-01 3.83E-01
134 singlet -67.769270 6.00 48382 206.690 2.66E-02 -1.55E-01 2.79E-01 2.81E-01 4.25E-01
135 singlet -67.768935 6.01 48456 206.377 1.87E-03 -1.79E-02 -2.05E-02 -1.09E-01 1.12E-01
136 singlet -67.768681 6.01 48511 206.140 2.46E-03 -7.19E-02 1.18E-02 1.06E-01 1.29E-01
137 singlet -67.768359 6.02 48582 205.840 9.00E-03 -1.76E-01 -1.33E-01 1.09E-01 2.47E-01
138 singlet -67.768149 6.03 48628 205.644 1.18E-02 -2.39E-01 -1.17E-01 9.57E-02 2.83E-01
139 singlet -67.767943 6.03 48673 205.453 2.12E-02 -3.35E-01 3.28E-02 1.73E-01 3.79E-01
140 singlet -67.767783 6.04 48708 205.305 7.75E-03 4.17E-02 6.25E-02 -2.16E-01 2.28E-01
141 singlet -67.767579 6.04 48753 205.117 3.77E-03 -3.36E-02 -2.67E-02 -1.53E-01 1.59E-01
142 singlet -67.767187 6.06 48839 204.755 4.29E-03 -1.48E-01 5.91E-02 5.94E-02 1.70E-01
143 singlet -67.767032 6.06 48873 204.613 2.06E-02 -2.99E-01 -1.85E-01 1.23E-01 3.73E-01
144 singlet -67.766864 6.06 48910 204.459 7.12E-03 1.09E-01 5.41E-02 1.81E-01 2.18E-01
145 singlet -67.766579 6.07 48973 204.197 8.82E-03 -2.22E-01 6.96E-03 -9.79E-02 2.43E-01
146 singlet -67.766031 6.09 49093 203.697 1.10E-02 -2.33E-01 -1.03E-01 -9.46E-02 2.72E-01
147 singlet -67.765677 6.10 49171 203.376 8.14E-03 1.94E-01 1.20E-01 4.68E-02 2.33E-01
148 singlet -67.765488 6.10 49212 203.204 1.58E-02 -2.61E-01 -5.99E-02 1.84E-01 3.25E-01
149 singlet -67.765204 6.11 49275 202.947 1.18E-02 9.06E-02 -2.65E-01 1.35E-02 2.80E-01
150 singlet -67.765095 6.11 49298 202.849 1.75E-02 -1.60E-01 2.84E-01 1.02E-01 3.42E-01
151 singlet -67.764523 6.13 49424 202.334 2.21E-02 -3.64E-01 5.19E-02 -1.10E-01 3.84E-01
152 singlet -67.764316 6.13 49469 202.147 7.04E-03 1.96E-02 1.63E-01 -1.41E-01 2.16E-01
153 singlet -67.764193 6.14 49496 202.037 1.08E-02 -2.48E-01 6.70E-02 7.81E-02 2.68E-01
154 singlet -67.764079 6.14 49521 201.935 6.78E-03 -1.92E-02 -2.04E-01 5.35E-02 2.12E-01
155 singlet -67.763888 6.14 49563 201.764 1.49E-02 6.67E-02 -2.14E-01 -2.20E-01 3.15E-01
156 singlet -67.763353 6.16 49681 201.287 2.39E-02 5.94E-02 -3.76E-01 -1.13E-01 3.98E-01
157 singlet -67.763033 6.17 49751 201.004 2.14E-03 -2.13E-02 -1.12E-01 -3.21E-02 1.19E-01
158 singlet -67.762878 6.17 49785 200.866 1.97E-02 -1.59E-01 -3.13E-01 -8.59E-02 3.61E-01
159 singlet -67.762547 6.18 49858 200.573 2.46E-02 7.91E-02 3.59E-01 -1.66E-01 4.03E-01
160 singlet -67.762260 6.19 49921 200.320 1.93E-02 -2.97E-01 -1.07E-01 1.66E-01 3.57E-01
161 singlet -67.761935 6.20 49992 200.035 1.63E-02 -2.98E-01 -8.92E-02 1.04E-01 3.28E-01
162 singlet -67.761670 6.21 50050 199.802 3.57E-02 -1.04E-01 4.60E-01 1.07E-01 4.84E-01
163 singlet -67.761299 6.22 50132 199.477 1.95E-03 1.75E-02 2.11E-02 1.09E-01 1.13E-01
164 singlet -67.761206 6.22 50152 199.396 4.29E-02 -2.76E-01 -3.86E-01 2.38E-01 5.31E-01
165 singlet -67.761027 6.22 50191 199.240 9.54E-03 -1.63E-03 -2.20E-01 1.17E-01 2.50E-01
166 singlet -67.760633 6.23 50278 198.898 1.43E-02 -4.12E-03 2.98E-01 6.68E-02 3.06E-01
167 singlet -67.760434 6.24 50321 198.724 1.34E-02 -5.33E-02 -2.87E-01 4.52E-02 2.96E-01
168 singlet -67.760208 6.25 50371 198.530 6.40E-02 2.80E-01 5.26E-01 2.50E-01 6.47E-01
169 singlet -67.759869 6.25 50445 198.237 1.72E-02 -3.27E-01 -6.47E-02 2.57E-02 3.35E-01
170 singlet -67.759582 6.26 50508 197.989 3.37E-03 1.18E-01 -4.14E-02 -7.97E-02 1.48E-01
171 singlet -67.759425 6.27 50543 197.854 4.19E-03 -1.04E-01 1.18E-02 1.27E-01 1.65E-01
172 singlet -67.759111 6.27 50612 197.585 2.88E-02 7.40E-02 3.16E-01 2.86E-01 4.33E-01
173 singlet -67.758878 6.28 50663 197.385 4.50E-02 4.08E-01 1.13E-01 -3.36E-01 5.40E-01
174 singlet -67.758599 6.29 50724 197.147 1.23E-02 -9.69E-02 2.39E-01 1.16E-01 2.83E-01
175 singlet -67.758409 6.29 50766 196.985 3.67E-02 -3.51E-01 -3.13E-01 -1.28E-01 4.88E-01
176 singlet -67.758111 6.30 50831 196.731 3.77E-02 -7.30E-02 3.77E-01 3.10E-01 4.94E-01
177 singlet -67.758082 6.30 50838 196.707 7.86E-03 -1.33E-01 9.71E-02 -1.53E-01 2.25E-01
178 singlet -67.757685 6.31 50925 196.370 6.12E-02 -9.16E-02 6.18E-01 7.40E-02 6.29E-01
179 singlet -67.757435 6.32 50980 196.159 2.11E-02 1.33E-01 2.41E-01 2.45E-01 3.69E-01
180 singlet -67.757314 6.32 51006 196.057 2.97E-02 3.48E-01 -2.65E-01 -2.24E-03 4.38E-01
181 singlet -67.757209 6.33 51029 195.968 1.00E-02 5.30E-02 1.82E-01 1.69E-01 2.54E-01
182 singlet -67.756847 6.34 51109 195.664 1.57E-02 1.43E-01 2.72E-01 8.27E-02 3.18E-01
183 singlet -67.756347 6.35 51218 195.244 1.77E-03 -9.98E-02 -3.45E-02 -1.56E-02 1.06E-01
184 singlet -67.756187 6.35 51253 195.111 2.26E-02 -2.78E-01 2.59E-01 6.32E-03 3.81E-01
185 singlet -67.755663 6.37 51369 194.674 2.25E-02 7.33E-02 2.71E-01 2.55E-01 3.80E-01
186 singlet -67.755591 6.37 51384 194.614 2.51E-02 4.98E-03 -3.82E-01 -1.21E-01 4.01E-01
187 singlet -67.755272 6.38 51454 194.349 7.42E-03 -1.93E-01 -9.95E-02 -1.65E-02 2.17E-01
188 singlet -67.755103 6.38 51491 194.209 1.98E-02 1.52E-02 2.57E-01 2.45E-01 3.56E-01
189 singlet -67.754945 6.39 51526 194.078 2.08E-02 2.49E-01 -1.54E-01 -2.17E-01 3.65E-01
190 singlet -67.754798 6.39 51558 193.957 1.12E-02 1.87E-01 -1.82E-01 5.94E-02 2.68E-01
191 singlet -67.754747 6.39 51569 193.915 3.57E-03 1.39E-01 5.88E-02 -6.91E-03 1.51E-01
192 singlet -67.754425 6.40 51640 193.649 2.14E-02 -3.08E-01 -3.69E-02 2.01E-01 3.69E-01
193 singlet -67.753980 6.41 51738 193.284 1.35E-02 1.43E-01 -2.46E-01 7.06E-02 2.93E-01
194 singlet -67.753807 6.42 51776 193.142 1.79E-02 7.79E-02 3.26E-01 -3.74E-02 3.38E-01
195 singlet -67.753403 6.43 51865 192.812 1.43E-02 -5.62E-02 1.93E-01 2.24E-01 3.01E-01
196 singlet -67.753196 6.44 51910 192.643 5.92E-02 6.01E-02 6.09E-01 -2.58E-02 6.12E-01
197 singlet -67.753085 6.44 51934 192.553 3.30E-02 -4.07E-02 -2.63E-01 3.72E-01 4.58E-01
198 singlet -67.752824 6.45 51992 192.341 1.53E-02 -9.49E-02 -2.19E-01 -2.00E-01 3.12E-01
199 singlet -67.752596 6.45 52042 192.156 4.99E-03 -1.20E-01 6.93E-02 -1.11E-01 1.77E-01
200 singlet -67.752378 6.46 52089 191.980 3.34E-02 1.76E-01 4.24E-01 1.53E-02 4.60E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.82Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -4.7125 95a 0.4849 6.11
93a -4.3414 94a 0.2286 86.37
93a -4.3414 96a 0.5737 4.05

2 singlet∆E (eV): 3.99Osc. strength : 8.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -4.7125 94a 0.2286 28.45
92a -4.7125 95a 0.4849 1.01
92a -4.7125 96a 0.5737 2.43
92a -4.7125 97a 0.6747 1.19
93a -4.3414 95a 0.4849 58.03
93a -4.3414 96a 0.5737 2.75

3 singlet∆E (eV): 4.11Osc. strength : 4.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -4.7322 94a 0.2286 46.99
91a -4.7322 95a 0.4849 25.22
91a -4.7322 96a 0.5737 16.48
91a -4.7322 97a 0.6747 1.4
91a -4.7322 101a 0.9458 4.3

4 singlet∆E (eV): 4.12Osc. strength : 4.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -4.7445 94a 0.2286 43.58
90a -4.7445 95a 0.4849 39.2
90a -4.7445 97a 0.6747 4.34
90a -4.7445 100a 0.9171 6.05
92a -4.7125 94a 0.2286 1.21

5 singlet∆E (eV): 4.27Osc. strength : 2.34E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.2759 94a 0.2286 3.36
92a -4.7125 95a 0.4849 10.91
92a -4.7125 96a 0.5737 1.08
92a -4.7125 103a 1.1382 1.57
93a -4.3414 94a 0.2286 3.28
93a -4.3414 96a 0.5737 3.03
93a -4.3414 97a 0.6747 36.02
93a -4.3414 98a 0.7568 25.8
93a -4.3414 99a 0.8345 6.17
93a -4.3414 100a 0.9171 1.68

6 singlet∆E (eV): 4.27Osc. strength : 1.60E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.2759 94a 0.2286 2.16
92a -4.7125 95a 0.4849 7.81
92a -4.7125 101a 0.9458 2.01
93a -4.3414 94a 0.2286 4.14
93a -4.3414 96a 0.5737 38.83
93a -4.3414 98a 0.7568 22.29
93a -4.3414 99a 0.8345 3.7
93a -4.3414 100a 0.9171 5.91
93a -4.3414 101a 0.9458 4.64

7 singlet∆E (eV): 4.33Osc. strength : 3.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -4.7445 97a 0.6747 1.78
90a -4.7445 98a 0.7568 3.08
90a -4.7445 99a 0.8345 32.11
90a -4.7445 100a 0.9171 5.01
90a -4.7445 103a 1.1382 5.09
90a -4.7445 104a 1.1798 4.11
90a -4.7445 105a 1.2527 1.8
92a -4.7125 94a 0.2286 1.77
93a -4.3414 95a 0.4849 4.67
93a -4.3414 96a 0.5737 11.37

8 singlet∆E (eV): 4.34Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -4.7445 97a 0.6747 1.25
90a -4.7445 98a 0.7568 1.85
90a -4.7445 99a 0.8345 17.95
90a -4.7445 100a 0.9171 2.56
90a -4.7445 103a 1.1382 3.05
90a -4.7445 104a 1.1798 1.82
90a -4.7445 105a 1.2527 1.06
92a -4.7125 94a 0.2286 7.6
92a -4.7125 95a 0.4849 1.31
93a -4.3414 95a 0.4849 10.82

9 singlet∆E (eV): 4.35Osc. strength : 3.25E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -4.7445 99a 0.8345 1.14
91a -4.7322 98a 0.7568 33.93
91a -4.7322 99a 0.8345 13.64
91a -4.7322 101a 0.9458 11.86
91a -4.7322 103a 1.1382 21.51
91a -4.7322 104a 1.1798 7.18
93a -4.3414 96a 0.5737 1.22

10 singlet∆E (eV): 4.36Osc. strength : 2.60E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -4.7445 99a 0.8345 3.49
92a -4.7125 94a 0.2286 5.73
92a -4.7125 99a 0.8345 1.25
92a -4.7125 103a 1.1382 1.4
93a -4.3414 95a 0.4849 1.75
93a -4.3414 96a 0.5737 1.99
93a -4.3414 97a 0.6747 5.5
93a -4.3414 98a 0.7568 3.95
93a -4.3414 99a 0.8345 60.05
93a -4.3414 101a 0.9458 2.78

11 singlet∆E (eV): 4.41Osc. strength : 8.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -4.7125 94a 0.2286 47.01
92a -4.7125 100a 0.9171 1.71
93a -4.3414 95a 0.4849 17.14
93a -4.3414 96a 0.5737 3.55
93a -4.3414 97a 0.6747 5.37
93a -4.3414 98a 0.7568 11.36
93a -4.3414 99a 0.8345 6.89
93a -4.3414 101a 0.9458 1.02

12 singlet∆E (eV): 4.43Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.2759 94a 0.2286 3.34
89a -5.2759 96a 0.5737 1.18
92a -4.7125 95a 0.4849 16.74
93a -4.3414 96a 0.5737 15.62
93a -4.3414 97a 0.6747 22
93a -4.3414 98a 0.7568 2.15
93a -4.3414 100a 0.9171 19.12
93a -4.3414 101a 0.9458 6.83
93a -4.3414 105a 1.2527 2.49

13 singlet∆E (eV): 4.54Osc. strength : 1.23E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.4697 94a 0.2286 1.11
89a -5.2759 95a 0.4849 2.92
92a -4.7125 95a 0.4849 1.6
92a -4.7125 96a 0.5737 12.34
92a -4.7125 98a 0.7568 1.88
92a -4.7125 99a 0.8345 2.15
92a -4.7125 100a 0.9171 5.25
92a -4.7125 101a 0.9458 2.41
93a -4.3414 95a 0.4849 1.86
93a -4.3414 99a 0.8345 2.1

14 singlet∆E (eV): 4.58Osc. strength : 2.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -4.7445 94a 0.2286 1.06
91a -4.7322 94a 0.2286 40.89
91a -4.7322 95a 0.4849 12.73
91a -4.7322 96a 0.5737 8.43
91a -4.7322 97a 0.6747 2.43
91a -4.7322 99a 0.8345 2.45
91a -4.7322 100a 0.9171 3.48
91a -4.7322 101a 0.9458 12.32
91a -4.7322 103a 1.1382 3.7
93a -4.3414 102a 1.0643 4.17

15 singlet∆E (eV): 4.58Osc. strength : 2.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -4.7445 94a 0.2286 35.63
90a -4.7445 95a 0.4849 14.53
90a -4.7445 97a 0.6747 4.7
90a -4.7445 99a 0.8345 1.62
90a -4.7445 100a 0.9171 13.62
90a -4.7445 106a 1.3308 2.5
91a -4.7322 94a 0.2286 2.41
92a -4.7125 97a 0.6747 1.06
93a -4.3414 102a 1.0643 8.71
93a -4.3414 103a 1.1382 1.9

16 singlet∆E (eV): 4.60Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.2759 95a 0.4849 1.12
90a -4.7445 94a 0.2286 8.1
90a -4.7445 95a 0.4849 4.21
90a -4.7445 100a 0.9171 4.5
91a -4.7322 95a 0.4849 2.37
92a -4.7125 97a 0.6747 2.62
92a -4.7125 98a 0.7568 2.47
93a -4.3414 102a 1.0643 36.48
93a -4.3414 103a 1.1382 14.11
93a -4.3414 105a 1.2527 5.66

17 singlet∆E (eV): 4.63Osc. strength : 3.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.4697 94a 0.2286 1.03
89a -5.2759 95a 0.4849 1.88
89a -5.2759 103a 1.1382 1.34
92a -4.7125 97a 0.6747 8.41
92a -4.7125 98a 0.7568 8.34
92a -4.7125 99a 0.8345 15.85
92a -4.7125 100a 0.9171 1.73
93a -4.3414 102a 1.0643 9.45
93a -4.3414 103a 1.1382 18.65
93a -4.3414 104a 1.1798 4.17

18 singlet∆E (eV): 4.66Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.2759 94a 0.2286 1.54
92a -4.7125 95a 0.4849 29.76
92a -4.7125 97a 0.6747 14.24
92a -4.7125 98a 0.7568 3.62
92a -4.7125 99a 0.8345 1.01
92a -4.7125 100a 0.9171 1.28
93a -4.3414 94a 0.2286 1.09
93a -4.3414 99a 0.8345 1.41
93a -4.3414 100a 0.9171 22.18
93a -4.3414 101a 0.9458 5.33

19 singlet∆E (eV): 4.72Osc. strength : 2.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -4.7445 96a 0.5737 1.03
90a -4.7445 97a 0.6747 2.04
92a -4.7125 95a 0.4849 5.19
92a -4.7125 96a 0.5737 13.7
92a -4.7125 97a 0.6747 11.62
92a -4.7125 99a 0.8345 6.24
92a -4.7125 101a 0.9458 2.53
92a -4.7125 105a 1.2527 1.62
92a -4.7125 106a 1.3308 1.47
93a -4.3414 94a 0.2286 1.36

20 singlet∆E (eV): 4.77Osc. strength : 8.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.2759 94a 0.2286 3.84
91a -4.7322 95a 0.4849 22.83
91a -4.7322 96a 0.5737 17.57
91a -4.7322 97a 0.6747 2.7
91a -4.7322 98a 0.7568 1.05
91a -4.7322 101a 0.9458 6.29
91a -4.7322 105a 1.2527 1.29
92a -4.7125 96a 0.5737 2.71
92a -4.7125 97a 0.6747 2.06
92a -4.7125 98a 0.7568 15.14

21 singlet∆E (eV): 4.78Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.4697 98a 0.7568 1.15
90a -4.7445 95a 0.4849 1.19
90a -4.7445 96a 0.5737 5.44
90a -4.7445 97a 0.6747 2.77
91a -4.7322 95a 0.4849 10.67
91a -4.7322 96a 0.5737 8.01
91a -4.7322 101a 0.9458 2.22
92a -4.7125 96a 0.5737 2.54
92a -4.7125 97a 0.6747 3.96
92a -4.7125 98a 0.7568 35.56

22 singlet∆E (eV): 4.79Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.2759 94a 0.2286 9.07
90a -4.7445 95a 0.4849 1.42
90a -4.7445 96a 0.5737 15.8
90a -4.7445 97a 0.6747 13.3
90a -4.7445 100a 0.9171 1.64
90a -4.7445 104a 1.1798 1.19
91a -4.7322 95a 0.4849 7.35
91a -4.7322 96a 0.5737 7.63
92a -4.7125 95a 0.4849 1.25
92a -4.7125 96a 0.5737 8.12

23 singlet∆E (eV): 4.80Osc. strength : 1.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -4.7445 95a 0.4849 4.76
90a -4.7445 96a 0.5737 9.75
90a -4.7445 97a 0.6747 7.9
90a -4.7445 100a 0.9171 1.09
91a -4.7322 95a 0.4849 1.4
92a -4.7125 94a 0.2286 1.38
92a -4.7125 95a 0.4849 1.88
92a -4.7125 96a 0.5737 29.99
92a -4.7125 97a 0.6747 3.68
92a -4.7125 98a 0.7568 3.73

24 singlet∆E (eV): 4.83Osc. strength : 8.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.4697 95a 0.4849 2.79
89a -5.2759 94a 0.2286 35.95
89a -5.2759 96a 0.5737 1.09
90a -4.7445 96a 0.5737 13.57
90a -4.7445 105a 1.2527 1.02
92a -4.7125 95a 0.4849 4.29
92a -4.7125 96a 0.5737 5.66
92a -4.7125 97a 0.6747 2.22
92a -4.7125 98a 0.7568 1.81
92a -4.7125 101a 0.9458 1.62

25 singlet∆E (eV): 4.84Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.2759 94a 0.2286 2.52
90a -4.7445 94a 0.2286 1.76
90a -4.7445 95a 0.4849 16.7
90a -4.7445 96a 0.5737 23.73
90a -4.7445 97a 0.6747 3.72
90a -4.7445 100a 0.9171 9.85
90a -4.7445 101a 0.9458 3.85
90a -4.7445 105a 1.2527 2.2
90a -4.7445 106a 1.3308 3.13
91a -4.7322 96a 0.5737 1.33

26 singlet∆E (eV): 4.84Osc. strength : 3.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.2759 94a 0.2286 1.19
89a -5.2759 99a 0.8345 2.6
90a -4.7445 95a 0.4849 5.96
90a -4.7445 97a 0.6747 7.93
90a -4.7445 100a 0.9171 3.15
90a -4.7445 106a 1.3308 1.37
91a -4.7322 97a 0.6747 2.37
92a -4.7125 96a 0.5737 3.13
92a -4.7125 97a 0.6747 16.01
92a -4.7125 98a 0.7568 1.3

27 singlet∆E (eV): 4.85Osc. strength : 2.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.4697 94a 0.2286 3.74
89a -5.2759 94a 0.2286 3.3
90a -4.7445 97a 0.6747 1.61
91a -4.7322 95a 0.4849 2.7
91a -4.7322 97a 0.6747 49.95
91a -4.7322 99a 0.8345 3.87
91a -4.7322 100a 0.9171 3.2
91a -4.7322 101a 0.9458 1.01
91a -4.7322 105a 1.2527 1.17
92a -4.7125 97a 0.6747 4.21

28 singlet∆E (eV): 4.87Osc. strength : 3.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.4697 94a 0.2286 10.64
89a -5.2759 94a 0.2286 5.11
89a -5.2759 95a 0.4849 2.69
89a -5.2759 100a 0.9171 1.28
91a -4.7322 97a 0.6747 10.21
91a -4.7322 99a 0.8345 1.02
91a -4.7322 100a 0.9171 1.12
91a -4.7322 101a 0.9458 1.26
92a -4.7125 96a 0.5737 2.1
92a -4.7125 97a 0.6747 1.48

29 singlet∆E (eV): 4.87Osc. strength : 4.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.2759 94a 0.2286 3.37
90a -4.7445 96a 0.5737 1.47
92a -4.7125 95a 0.4849 1.16
92a -4.7125 97a 0.6747 1.67
92a -4.7125 99a 0.8345 23.41
92a -4.7125 100a 0.9171 3.89
92a -4.7125 102a 1.0643 8.42
92a -4.7125 105a 1.2527 3.38
93a -4.3414 100a 0.9171 5.67
93a -4.3414 103a 1.1382 1.93

30 singlet∆E (eV): 4.89Osc. strength : 7.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -4.7322 94a 0.2286 5.86
91a -4.7322 95a 0.4849 4.75
91a -4.7322 96a 0.5737 22.45
91a -4.7322 97a 0.6747 3.21
91a -4.7322 99a 0.8345 1.04
91a -4.7322 100a 0.9171 6.35
91a -4.7322 101a 0.9458 19.27
91a -4.7322 103a 1.1382 7.77
91a -4.7322 104a 1.1798 5.13
91a -4.7322 105a 1.2527 3.29

31 singlet∆E (eV): 4.90Osc. strength : 5.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.4697 94a 0.2286 19.81
89a -5.2759 94a 0.2286 6.24
89a -5.2759 95a 0.4849 3.41
90a -4.7445 96a 0.5737 4.23
90a -4.7445 97a 0.6747 1.81
90a -4.7445 98a 0.7568 1.21
90a -4.7445 100a 0.9171 3.04
90a -4.7445 104a 1.1798 1.76
90a -4.7445 106a 1.3308 1.36
92a -4.7125 95a 0.4849 1.39

32 singlet∆E (eV): 4.91Osc. strength : 8.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.4697 94a 0.2286 6.53
89a -5.2759 94a 0.2286 1.08
90a -4.7445 94a 0.2286 1.6
90a -4.7445 96a 0.5737 4.76
90a -4.7445 97a 0.6747 25.53
90a -4.7445 98a 0.7568 5.38
90a -4.7445 99a 0.8345 5.07
90a -4.7445 100a 0.9171 10.69
90a -4.7445 102a 1.0643 3.99
90a -4.7445 104a 1.1798 7.77

33 singlet∆E (eV): 4.92Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.4697 94a 0.2286 17.04
89a -5.2759 94a 0.2286 1.03
89a -5.2759 95a 0.4849 1.51
92a -4.7125 96a 0.5737 1.89
92a -4.7125 101a 0.9458 2.73
92a -4.7125 102a 1.0643 7.01
92a -4.7125 103a 1.1382 1.73
92a -4.7125 105a 1.2527 2.12
92a -4.7125 108a 1.5212 1.29
93a -4.3414 96a 0.5737 1.59

34 singlet∆E (eV): 4.98Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.4697 94a 0.2286 3.33
90a -4.7445 96a 0.5737 1.01
90a -4.7445 98a 0.7568 7.59
90a -4.7445 102a 1.0643 10.05
90a -4.7445 105a 1.2527 2.48
90a -4.7445 106a 1.3308 1.03
90a -4.7445 107a 1.4549 1.49
90a -4.7445 108a 1.5212 1.66
90a -4.7445 109a 1.5878 1.46
92a -4.7125 97a 0.6747 1.13

35 singlet∆E (eV): 4.98Osc. strength : 7.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -4.7445 97a 0.6747 4.3
90a -4.7445 98a 0.7568 15.49
90a -4.7445 100a 0.9171 3.16
90a -4.7445 102a 1.0643 17.23
90a -4.7445 105a 1.2527 3.29
90a -4.7445 106a 1.3308 3.26
90a -4.7445 107a 1.4549 3.36
90a -4.7445 108a 1.5212 3.29
90a -4.7445 109a 1.5878 2.92
92a -4.7125 99a 0.8345 1.52

36 singlet∆E (eV): 5.00Osc. strength : 5.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -4.7322 96a 0.5737 4.78
91a -4.7322 98a 0.7568 41.64
91a -4.7322 99a 0.8345 25.86
91a -4.7322 101a 0.9458 4.29
91a -4.7322 102a 1.0643 4.18
91a -4.7322 103a 1.1382 3.25
91a -4.7322 105a 1.2527 6.16
91a -4.7322 109a 1.5878 3

37 singlet∆E (eV): 5.00Osc. strength : 2.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.2759 98a 0.7568 2
89a -5.2759 99a 0.8345 3.63
89a -5.2759 101a 0.9458 2.67
90a -4.7445 98a 0.7568 2.92
92a -4.7125 98a 0.7568 1.56
92a -4.7125 99a 0.8345 1.06
92a -4.7125 100a 0.9171 1.17
92a -4.7125 101a 0.9458 18.37
92a -4.7125 103a 1.1382 3
92a -4.7125 104a 1.1798 11.44

38 singlet∆E (eV): 5.02Osc. strength : 4.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.6063 94a 0.2286 1.1
90a -4.7445 98a 0.7568 48.17
90a -4.7445 99a 0.8345 8.21
90a -4.7445 101a 0.9458 2.36
90a -4.7445 102a 1.0643 12.19
90a -4.7445 104a 1.1798 2.44
90a -4.7445 105a 1.2527 7.53
90a -4.7445 108a 1.5212 2.33
90a -4.7445 109a 1.5878 3.74

39 singlet∆E (eV): 5.04Osc. strength : 5.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.6063 94a 0.2286 8.23
88a -5.4697 94a 0.2286 5.93
89a -5.2759 95a 0.4849 2.4
91a -4.7322 102a 1.0643 3.12
91a -4.7322 105a 1.2527 1.2
91a -4.7322 109a 1.5878 1.46
92a -4.7125 97a 0.6747 3.54
92a -4.7125 100a 0.9171 7.77
92a -4.7125 101a 0.9458 6.49
93a -4.3414 101a 0.9458 3.24

40 singlet∆E (eV): 5.05Osc. strength : 8.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.6063 94a 0.2286 38.62
87a -5.6063 96a 0.5737 1.96
91a -4.7322 98a 0.7568 3.17
91a -4.7322 99a 0.8345 1.11
91a -4.7322 102a 1.0643 12.69
91a -4.7322 103a 1.1382 2.58
91a -4.7322 105a 1.2527 6.62
91a -4.7322 107a 1.4549 1.09
91a -4.7322 109a 1.5878 5.38
92a -4.7125 103a 1.1382 2.76

41 singlet∆E (eV): 5.05Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.6063 94a 0.2286 16.2
87a -5.6063 96a 0.5737 1.01
91a -4.7322 98a 0.7568 3.93
91a -4.7322 99a 0.8345 1.2
91a -4.7322 102a 1.0643 18.55
91a -4.7322 103a 1.1382 4.41
91a -4.7322 105a 1.2527 9.44
91a -4.7322 107a 1.4549 1.2
91a -4.7322 109a 1.5878 7.55
92a -4.7125 97a 0.6747 1.2

42 singlet∆E (eV): 5.06Osc. strength : 1.30E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.6063 94a 0.2286 8.82
89a -5.2759 95a 0.4849 1.35
89a -5.2759 97a 0.6747 2.47
89a -5.2759 98a 0.7568 1.92
89a -5.2759 99a 0.8345 3.38
90a -4.7445 97a 0.6747 1.19
90a -4.7445 98a 0.7568 2.07
91a -4.7322 97a 0.6747 1.11
91a -4.7322 99a 0.8345 1.1
92a -4.7125 100a 0.9171 1.03

43 singlet∆E (eV): 5.11Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -5.8985 94a 0.2286 4
86a -5.8312 94a 0.2286 7.11
87a -5.6063 94a 0.2286 5.24
87a -5.6063 96a 0.5737 1.17
88a -5.4697 94a 0.2286 1.48
89a -5.2759 95a 0.4849 31.26
89a -5.2759 96a 0.5737 2.64
89a -5.2759 97a 0.6747 3.13
89a -5.2759 98a 0.7568 1.25
92a -4.7125 97a 0.6747 1.52

44 singlet∆E (eV): 5.14Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.6063 94a 0.2286 1.64
88a -5.4697 94a 0.2286 4.75
89a -5.2759 95a 0.4849 2.34
89a -5.2759 96a 0.5737 1.87
92a -4.7125 99a 0.8345 1.12
92a -4.7125 100a 0.9171 1.63
92a -4.7125 101a 0.9458 12.25
92a -4.7125 102a 1.0643 9.85
92a -4.7125 103a 1.1382 3.19
92a -4.7125 104a 1.1798 11.8

45 singlet∆E (eV): 5.17Osc. strength : 2.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -5.8312 94a 0.2286 3.06
88a -5.4697 95a 0.4849 3.48
91a -4.7322 96a 0.5737 4.8
91a -4.7322 97a 0.6747 2.74
91a -4.7322 99a 0.8345 28.32
91a -4.7322 100a 0.9171 10.39
91a -4.7322 101a 0.9458 9.86
91a -4.7322 103a 1.1382 14.6
91a -4.7322 104a 1.1798 3.24
91a -4.7322 105a 1.2527 8.1

46 singlet∆E (eV): 5.18Osc. strength : 6.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -5.8985 94a 0.2286 4.42
85a -5.8985 95a 0.4849 3.11
86a -5.8312 94a 0.2286 17.03
88a -5.4697 95a 0.4849 15.85
88a -5.4697 96a 0.5737 1.17
89a -5.2759 94a 0.2286 1.76
90a -4.7445 96a 0.5737 1.31
90a -4.7445 101a 0.9458 3.07
90a -4.7445 102a 1.0643 4.51
91a -4.7322 100a 0.9171 2.54

47 singlet∆E (eV): 5.19Osc. strength : 2.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -5.8985 94a 0.2286 3.24
85a -5.8985 95a 0.4849 1.01
86a -5.8312 94a 0.2286 5.7
88a -5.4697 95a 0.4849 8.69
89a -5.2759 94a 0.2286 1.28
89a -5.2759 95a 0.4849 4.15
89a -5.2759 97a 0.6747 2.17
90a -4.7445 102a 1.0643 1.54
91a -4.7322 100a 0.9171 1.06
92a -4.7125 100a 0.9171 3.94

48 singlet∆E (eV): 5.20Osc. strength : 6.69E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -5.8312 94a 0.2286 2.39
88a -5.4697 95a 0.4849 1.14
89a -5.2759 95a 0.4849 1.34
90a -4.7445 96a 0.5737 7.92
90a -4.7445 98a 0.7568 3.49
90a -4.7445 99a 0.8345 4.4
90a -4.7445 100a 0.9171 2.98
90a -4.7445 101a 0.9458 30.12
90a -4.7445 102a 1.0643 11.16
90a -4.7445 103a 1.1382 1.37

49 singlet∆E (eV): 5.21Osc. strength : 5.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.2759 95a 0.4849 7.38
89a -5.2759 96a 0.5737 1.52
89a -5.2759 99a 0.8345 1.77
89a -5.2759 105a 1.2527 1.03
90a -4.7445 101a 0.9458 5.41
92a -4.7125 100a 0.9171 16.95
92a -4.7125 101a 0.9458 1.17
92a -4.7125 102a 1.0643 1.17
92a -4.7125 104a 1.1798 7.67
92a -4.7125 108a 1.5212 1.59

50 singlet∆E (eV): 5.22Osc. strength : 4.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -4.7322 95a 0.4849 3.65
91a -4.7322 97a 0.6747 6.16
91a -4.7322 99a 0.8345 1.3
91a -4.7322 100a 0.9171 53.3
91a -4.7322 102a 1.0643 1.06
91a -4.7322 103a 1.1382 9.7
91a -4.7322 104a 1.1798 5.55
91a -4.7322 108a 1.5212 7.93

51 singlet∆E (eV): 5.26Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.4697 94a 0.2286 1.75
89a -5.2759 94a 0.2286 1.34
89a -5.2759 95a 0.4849 5.71
89a -5.2759 97a 0.6747 10.74
89a -5.2759 98a 0.7568 2.65
90a -4.7445 97a 0.6747 1.68
90a -4.7445 101a 0.9458 2.2
90a -4.7445 104a 1.1798 5.77
90a -4.7445 108a 1.5212 1.1
92a -4.7125 101a 0.9458 7.12

52 singlet∆E (eV): 5.28Osc. strength : 4.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.2759 95a 0.4849 1.6
89a -5.2759 97a 0.6747 3.86
90a -4.7445 97a 0.6747 2.64
90a -4.7445 99a 0.8345 5.61
90a -4.7445 100a 0.9171 5.98
90a -4.7445 101a 0.9458 11.76
90a -4.7445 103a 1.1382 1.15
90a -4.7445 104a 1.1798 30.09
90a -4.7445 106a 1.3308 5.12
90a -4.7445 108a 1.5212 1.04

53 singlet∆E (eV): 5.29Osc. strength : 2.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -5.8312 94a 0.2286 2.33
87a -5.6063 94a 0.2286 1.16
88a -5.4697 96a 0.5737 2.31
88a -5.4697 97a 0.6747 1.14
88a -5.4697 98a 0.7568 2.31
88a -5.4697 99a 0.8345 4.04
89a -5.2759 94a 0.2286 1.24
89a -5.2759 96a 0.5737 37.93
89a -5.2759 97a 0.6747 1.78
89a -5.2759 99a 0.8345 1.72

54 singlet∆E (eV): 5.30Osc. strength : 4.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.4697 97a 0.6747 1.05
89a -5.2759 96a 0.5737 8.86
89a -5.2759 97a 0.6747 2.53
89a -5.2759 98a 0.7568 8.52
90a -4.7445 99a 0.8345 1.54
90a -4.7445 100a 0.9171 1.02
90a -4.7445 103a 1.1382 1.48
90a -4.7445 106a 1.3308 1.42
91a -4.7322 98a 0.7568 2.64
91a -4.7322 99a 0.8345 4.47

55 singlet∆E (eV): 5.31Osc. strength : 2.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -5.8985 94a 0.2286 3.55
86a -5.8312 94a 0.2286 4.21
86a -5.8312 95a 0.4849 1.17
88a -5.4697 97a 0.6747 2
88a -5.4697 98a 0.7568 2.22
89a -5.2759 95a 0.4849 4.25
89a -5.2759 97a 0.6747 1.47
89a -5.2759 98a 0.7568 6.31
89a -5.2759 100a 0.9171 1.14
90a -4.7445 99a 0.8345 1.08

56 singlet∆E (eV): 5.32Osc. strength : 9.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -5.8985 94a 0.2286 9.43
85a -5.8985 95a 0.4849 1.61
86a -5.8312 94a 0.2286 2.9
86a -5.8312 95a 0.4849 2.3
87a -5.6063 94a 0.2286 1
87a -5.6063 96a 0.5737 1.67
88a -5.4697 95a 0.4849 1
88a -5.4697 96a 0.5737 1.51
88a -5.4697 98a 0.7568 3.9
88a -5.4697 99a 0.8345 5.44

57 singlet∆E (eV): 5.32Osc. strength : 9.69E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -5.9724 94a 0.2286 1.56
85a -5.8985 94a 0.2286 2.92
87a -5.6063 95a 0.4849 1.48
88a -5.4697 95a 0.4849 1.07
88a -5.4697 97a 0.6747 4.37
88a -5.4697 98a 0.7568 2.09
88a -5.4697 99a 0.8345 1.42
89a -5.2759 96a 0.5737 1.17
89a -5.2759 103a 1.1382 1.3
90a -4.7445 95a 0.4849 1.37

58 singlet∆E (eV): 5.33Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -5.8985 94a 0.2286 3.22
86a -5.8312 94a 0.2286 4.1
86a -5.8312 95a 0.4849 1.84
88a -5.4697 94a 0.2286 3.51
88a -5.4697 95a 0.4849 4.32
88a -5.4697 96a 0.5737 2.48
88a -5.4697 100a 0.9171 1.16
89a -5.2759 95a 0.4849 3.63
89a -5.2759 97a 0.6747 5.47
89a -5.2759 99a 0.8345 1.24

59 singlet∆E (eV): 5.34Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -5.8985 94a 0.2286 5.39
87a -5.6063 95a 0.4849 1
87a -5.6063 96a 0.5737 2.04
89a -5.2759 96a 0.5737 3.84
89a -5.2759 97a 0.6747 15.05
89a -5.2759 98a 0.7568 3.93
90a -4.7445 101a 0.9458 1.51
90a -4.7445 103a 1.1382 2.2
91a -4.7322 98a 0.7568 1.48
91a -4.7322 99a 0.8345 1.5

60 singlet∆E (eV): 5.36Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -5.8985 94a 0.2286 2.49
86a -5.8312 94a 0.2286 5.02
87a -5.6063 96a 0.5737 1.48
88a -5.4697 95a 0.4849 3.2
88a -5.4697 98a 0.7568 1.74
88a -5.4697 99a 0.8345 3.21
89a -5.2759 96a 0.5737 5.44
89a -5.2759 97a 0.6747 1.4
89a -5.2759 99a 0.8345 1.73
90a -4.7445 100a 0.9171 1.89

61 singlet∆E (eV): 5.37Osc. strength : 3.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -5.9724 94a 0.2286 3.6
86a -5.8312 94a 0.2286 5.11
87a -5.6063 95a 0.4849 6.26
88a -5.4697 95a 0.4849 2.78
88a -5.4697 99a 0.8345 3.01
89a -5.2759 99a 0.8345 5.88
90a -4.7445 99a 0.8345 1.57
90a -4.7445 100a 0.9171 2.09
90a -4.7445 101a 0.9458 4.81
90a -4.7445 102a 1.0643 2.3

62 singlet∆E (eV): 5.38Osc. strength : 9.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -5.8985 94a 0.2286 6.69
85a -5.8985 95a 0.4849 1.01
86a -5.8312 94a 0.2286 1.6
88a -5.4697 94a 0.2286 1.15
88a -5.4697 95a 0.4849 16.58
88a -5.4697 96a 0.5737 3.24
88a -5.4697 97a 0.6747 9.03
89a -5.2759 96a 0.5737 9.8
89a -5.2759 97a 0.6747 1.21
89a -5.2759 98a 0.7568 14.29

63 singlet∆E (eV): 5.38Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -5.9724 94a 0.2286 1.27
85a -5.8985 94a 0.2286 6.98
85a -5.8985 95a 0.4849 1.67
86a -5.8312 94a 0.2286 3.04
87a -5.6063 97a 0.6747 1.17
88a -5.4697 95a 0.4849 8.8
88a -5.4697 96a 0.5737 1.56
89a -5.2759 98a 0.7568 5.14
89a -5.2759 100a 0.9171 2
89a -5.2759 101a 0.9458 1.65

64 singlet∆E (eV): 5.39Osc. strength : 3.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -5.9724 94a 0.2286 6.56
88a -5.4697 95a 0.4849 1.29
88a -5.4697 96a 0.5737 2.75
88a -5.4697 97a 0.6747 2.79
88a -5.4697 98a 0.7568 1.03
88a -5.4697 99a 0.8345 2.93
89a -5.2759 97a 0.6747 14.23
89a -5.2759 99a 0.8345 11.9
90a -4.7445 106a 1.3308 1.03
91a -4.7322 102a 1.0643 4.5

65 singlet∆E (eV): 5.40Osc. strength : 6.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -5.9724 94a 0.2286 3.89
87a -5.6063 96a 0.5737 1.88
88a -5.4697 95a 0.4849 1.88
89a -5.2759 97a 0.6747 8.34
89a -5.2759 99a 0.8345 2.95
91a -4.7322 100a 0.9171 2.5
91a -4.7322 101a 0.9458 3.07
91a -4.7322 102a 1.0643 15.25
91a -4.7322 104a 1.1798 3.1
91a -4.7322 105a 1.2527 10.49

66 singlet∆E (eV): 5.40Osc. strength : 4.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -5.9724 94a 0.2286 16.63
86a -5.8312 94a 0.2286 1.89
87a -5.6063 95a 0.4849 2.44
87a -5.6063 96a 0.5737 1.37
87a -5.6063 97a 0.6747 2.67
88a -5.4697 95a 0.4849 2.28
88a -5.4697 96a 0.5737 6.85
88a -5.4697 97a 0.6747 2.67
88a -5.4697 98a 0.7568 1.04
89a -5.2759 97a 0.6747 1.45

67 singlet∆E (eV): 5.41Osc. strength : 4.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1256 99a 0.8345 2.57
84a -5.9724 94a 0.2286 1.07
85a -5.8985 99a 0.8345 1.02
87a -5.6063 94a 0.2286 1.01
87a -5.6063 95a 0.4849 3.53
87a -5.6063 97a 0.6747 1.63
87a -5.6063 99a 0.8345 1.95
88a -5.4697 96a 0.5737 7.72
89a -5.2759 98a 0.7568 12.86
89a -5.2759 99a 0.8345 5.62

68 singlet∆E (eV): 5.42Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 99a 0.8345 1.92
83a -6.1256 95a 0.4849 1.04
83a -6.1256 99a 0.8345 6.26
83a -6.1256 100a 0.9171 1.4
83a -6.1256 103a 1.1382 1.41
84a -5.9724 94a 0.2286 7.47
84a -5.9724 99a 0.8345 1.74
85a -5.8985 99a 0.8345 1.72
86a -5.8312 99a 0.8345 1.93
87a -5.6063 95a 0.4849 13.69

69 singlet∆E (eV): 5.42Osc. strength : 2.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.6063 95a 0.4849 3.49
87a -5.6063 96a 0.5737 4.43
87a -5.6063 99a 0.8345 1.55
88a -5.4697 95a 0.4849 1.75
88a -5.4697 97a 0.6747 2.27
88a -5.4697 99a 0.8345 1.77
89a -5.2759 96a 0.5737 1.11
89a -5.2759 97a 0.6747 5.51
89a -5.2759 98a 0.7568 6.22
89a -5.2759 99a 0.8345 6.85

70 singlet∆E (eV): 5.44Osc. strength : 3.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.2516 94a 0.2286 2.83
83a -6.1256 99a 0.8345 2.2
84a -5.9724 94a 0.2286 4.12
84a -5.9724 95a 0.4849 1.14
85a -5.8985 94a 0.2286 6.16
87a -5.6063 95a 0.4849 6.55
87a -5.6063 96a 0.5737 15.9
88a -5.4697 95a 0.4849 1.37
88a -5.4697 97a 0.6747 3.18
88a -5.4697 98a 0.7568 9.37

71 singlet∆E (eV): 5.45Osc. strength : 2.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 94a 0.2286 1.12
83a -6.1256 94a 0.2286 4.98
83a -6.1256 99a 0.8345 1.63
84a -5.9724 94a 0.2286 5.29
85a -5.8985 95a 0.4849 1.41
86a -5.8312 95a 0.4849 1.09
87a -5.6063 96a 0.5737 4.31
88a -5.4697 96a 0.5737 3.09
88a -5.4697 97a 0.6747 3.47
88a -5.4697 98a 0.7568 3.22

72 singlet∆E (eV): 5.46Osc. strength : 4.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.2516 94a 0.2286 1.15
83a -6.1256 94a 0.2286 1
83a -6.1256 98a 0.7568 1.13
83a -6.1256 99a 0.8345 2.76
85a -5.8985 94a 0.2286 2.03
87a -5.6063 95a 0.4849 8.88
87a -5.6063 96a 0.5737 5.66
88a -5.4697 97a 0.6747 9.96
88a -5.4697 98a 0.7568 4.76
89a -5.2759 98a 0.7568 3.34

73 singlet∆E (eV): 5.46Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1256 94a 0.2286 1.94
83a -6.1256 103a 1.1382 1.17
84a -5.9724 98a 0.7568 1.26
87a -5.6063 96a 0.5737 1.8
88a -5.4697 96a 0.5737 8.73
88a -5.4697 98a 0.7568 6.87
89a -5.2759 98a 0.7568 1.44
89a -5.2759 102a 1.0643 1.06
90a -4.7445 104a 1.1798 1.76
90a -4.7445 107a 1.4549 1.19

74 singlet∆E (eV): 5.47Osc. strength : 2.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1256 98a 0.7568 1.76
83a -6.1256 103a 1.1382 1.01
84a -5.9724 98a 0.7568 2.96
84a -5.9724 99a 0.8345 1.35
84a -5.9724 103a 1.1382 1.11
85a -5.8985 94a 0.2286 2
87a -5.6063 96a 0.5737 1.79
87a -5.6063 97a 0.6747 1.26
88a -5.4697 96a 0.5737 21.13
88a -5.4697 97a 0.6747 15.95

75 singlet∆E (eV): 5.48Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1256 94a 0.2286 1.85
83a -6.1256 98a 0.7568 1.47
83a -6.1256 103a 1.1382 3.15
84a -5.9724 94a 0.2286 1.84
84a -5.9724 98a 0.7568 3.23
84a -5.9724 99a 0.8345 2.46
85a -5.8985 94a 0.2286 1.16
85a -5.8985 95a 0.4849 1.77
85a -5.8985 98a 0.7568 1.17
87a -5.6063 95a 0.4849 13.8

76 singlet∆E (eV): 5.49Osc. strength : 3.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1256 98a 0.7568 1.16
84a -5.9724 94a 0.2286 9.03
84a -5.9724 98a 0.7568 1.34
86a -5.8312 94a 0.2286 2.04
87a -5.6063 95a 0.4849 7.2
87a -5.6063 96a 0.5737 2.73
87a -5.6063 97a 0.6747 3.42
88a -5.4697 98a 0.7568 1.85
90a -4.7445 107a 1.4549 3.95
91a -4.7322 101a 0.9458 1.78

77 singlet∆E (eV): 5.50Osc. strength : 5.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1256 98a 0.7568 1.82
83a -6.1256 99a 0.8345 1.39
84a -5.9724 98a 0.7568 2.31
84a -5.9724 101a 0.9458 1.02
84a -5.9724 103a 1.1382 1.45
87a -5.6063 95a 0.4849 5.24
87a -5.6063 96a 0.5737 3.77
87a -5.6063 97a 0.6747 1.6
87a -5.6063 98a 0.7568 2.2
89a -5.2759 100a 0.9171 1.32

78 singlet∆E (eV): 5.50Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1256 94a 0.2286 1.18
83a -6.1256 98a 0.7568 1.02
87a -5.6063 96a 0.5737 4.65
87a -5.6063 97a 0.6747 1.71
88a -5.4697 96a 0.5737 1.43
88a -5.4697 97a 0.6747 4.49
89a -5.2759 98a 0.7568 1.22
90a -4.7445 107a 1.4549 1.12
91a -4.7322 101a 0.9458 2.08
91a -4.7322 103a 1.1382 3.27

79 singlet∆E (eV): 5.52Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -5.9724 94a 0.2286 1.73
87a -5.6063 95a 0.4849 1.22
88a -5.4697 96a 0.5737 1.1
88a -5.4697 97a 0.6747 4.96
88a -5.4697 98a 0.7568 2.76
88a -5.4697 99a 0.8345 2.17
89a -5.2759 100a 0.9171 1.64
89a -5.2759 103a 1.1382 1.13
90a -4.7445 102a 1.0643 1.43
90a -4.7445 105a 1.2527 2.92

80 singlet∆E (eV): 5.54Osc. strength : 9.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 95a 0.4849 1.19
83a -6.1256 94a 0.2286 13.86
83a -6.1256 95a 0.4849 1.09
84a -5.9724 95a 0.4849 1.85
86a -5.8312 95a 0.4849 1.51
87a -5.6063 99a 0.8345 1.54
88a -5.4697 96a 0.5737 2.1
88a -5.4697 97a 0.6747 1.78
88a -5.4697 98a 0.7568 28.26
88a -5.4697 99a 0.8345 8.69

81 singlet∆E (eV): 5.55Osc. strength : 2.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1256 94a 0.2286 5.54
86a -5.8312 95a 0.4849 2.67
87a -5.6063 95a 0.4849 1.48
87a -5.6063 98a 0.7568 1.95
88a -5.4697 97a 0.6747 1.46
88a -5.4697 99a 0.8345 1.18
89a -5.2759 101a 0.9458 2.65
89a -5.2759 103a 1.1382 1.14
90a -4.7445 104a 1.1798 1.35
90a -4.7445 106a 1.3308 1.59

82 singlet∆E (eV): 5.56Osc. strength : 7.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 95a 0.4849 1.11
82a -6.2516 99a 0.8345 1.2
83a -6.1256 94a 0.2286 11.49
85a -5.8985 94a 0.2286 2.74
86a -5.8312 94a 0.2286 1.11
86a -5.8312 95a 0.4849 4.03
87a -5.6063 97a 0.6747 4.32
87a -5.6063 98a 0.7568 4.31
87a -5.6063 99a 0.8345 5.14
88a -5.4697 96a 0.5737 1.06

83 singlet∆E (eV): 5.56Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.2516 94a 0.2286 3.48
84a -5.9724 94a 0.2286 2.59
86a -5.8312 95a 0.4849 1.37
86a -5.8312 96a 0.5737 1.28
87a -5.6063 96a 0.5737 3.01
87a -5.6063 97a 0.6747 26.52
87a -5.6063 98a 0.7568 1.03
87a -5.6063 100a 0.9171 1.18
87a -5.6063 102a 1.0643 2.03
88a -5.4697 98a 0.7568 1.48

84 singlet∆E (eV): 5.59Osc. strength : 4.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.2516 94a 0.2286 1.77
86a -5.8312 95a 0.4849 2.09
87a -5.6063 97a 0.6747 9.43
87a -5.6063 98a 0.7568 1.55
87a -5.6063 99a 0.8345 1.11
88a -5.4697 97a 0.6747 1.85
88a -5.4697 98a 0.7568 1.07
88a -5.4697 99a 0.8345 1.45
88a -5.4697 101a 0.9458 2.2
89a -5.2759 100a 0.9171 7.61

85 singlet∆E (eV): 5.60Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.2516 99a 0.8345 1.17
83a -6.1256 94a 0.2286 3.27
83a -6.1256 98a 0.7568 2.17
83a -6.1256 99a 0.8345 5.18
84a -5.9724 95a 0.4849 1.35
87a -5.6063 98a 0.7568 10.01
87a -5.6063 99a 0.8345 7.47
87a -5.6063 101a 0.9458 2.27
88a -5.4697 96a 0.5737 4.87
88a -5.4697 102a 1.0643 1.24

86 singlet∆E (eV): 5.61Osc. strength : 5.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 94a 0.2286 1.04
83a -6.1256 94a 0.2286 4.42
83a -6.1256 99a 0.8345 1.19
84a -5.9724 94a 0.2286 2.67
87a -5.6063 96a 0.5737 1.09
87a -5.6063 97a 0.6747 8.78
87a -5.6063 99a 0.8345 1.55
87a -5.6063 102a 1.0643 1.61
88a -5.4697 95a 0.4849 3.12
88a -5.4697 98a 0.7568 1.09

87 singlet∆E (eV): 5.62Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -5.8985 95a 0.4849 1.28
86a -5.8312 94a 0.2286 1.62
86a -5.8312 95a 0.4849 1.73
88a -5.4697 96a 0.5737 1.01
88a -5.4697 99a 0.8345 1.64
89a -5.2759 100a 0.9171 1.44
89a -5.2759 101a 0.9458 5.36
89a -5.2759 104a 1.1798 1.3
91a -4.7322 100a 0.9171 1.25
91a -4.7322 102a 1.0643 1.52

88 singlet∆E (eV): 5.63Osc. strength : 2.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -5.8312 94a 0.2286 1.27
86a -5.8312 96a 0.5737 1.09
86a -5.8312 98a 0.7568 6.41
87a -5.6063 97a 0.6747 1.76
87a -5.6063 98a 0.7568 1.38
88a -5.4697 98a 0.7568 1.26
88a -5.4697 99a 0.8345 1.34
88a -5.4697 101a 0.9458 1.82
88a -5.4697 102a 1.0643 5.7
88a -5.4697 103a 1.1382 1.39

89 singlet∆E (eV): 5.63Osc. strength : 3.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 94a 0.2286 3.65
85a -5.8985 95a 0.4849 1.04
85a -5.8985 97a 0.6747 1.11
86a -5.8312 95a 0.4849 2.75
86a -5.8312 96a 0.5737 2.6
86a -5.8312 97a 0.6747 1.95
86a -5.8312 98a 0.7568 1.79
87a -5.6063 98a 0.7568 11.69
87a -5.6063 99a 0.8345 4.16
88a -5.4697 97a 0.6747 1.5

90 singlet∆E (eV): 5.64Osc. strength : 4.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 94a 0.2286 2.47
84a -5.9724 94a 0.2286 1.23
84a -5.9724 99a 0.8345 1.94
86a -5.8312 95a 0.4849 1.78
86a -5.8312 99a 0.8345 2.28
86a -5.8312 101a 0.9458 2.01
87a -5.6063 95a 0.4849 1.16
87a -5.6063 96a 0.5737 1.03
87a -5.6063 98a 0.7568 23.44
87a -5.6063 101a 0.9458 1.31

91 singlet∆E (eV): 5.66Osc. strength : 4.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 94a 0.2286 5.4
82a -6.2516 94a 0.2286 1.71
83a -6.1256 95a 0.4849 1.29
85a -5.8985 95a 0.4849 1.43
86a -5.8312 95a 0.4849 5.3
87a -5.6063 102a 1.0643 1.34
87a -5.6063 105a 1.2527 2.07
88a -5.4697 99a 0.8345 1.61
88a -5.4697 101a 0.9458 2.69
88a -5.4697 102a 1.0643 2.32

92 singlet∆E (eV): 5.67Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 94a 0.2286 3.66
82a -6.2516 94a 0.2286 3.08
83a -6.1256 94a 0.2286 1.23
84a -5.9724 94a 0.2286 1.32
84a -5.9724 95a 0.4849 2.05
85a -5.8985 94a 0.2286 1.19
85a -5.8985 96a 0.5737 1.23
86a -5.8312 95a 0.4849 3.84
86a -5.8312 98a 0.7568 2.23
87a -5.6063 95a 0.4849 1.86

93 singlet∆E (eV): 5.67Osc. strength : 6.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 94a 0.2286 1.52
81a -6.2742 99a 0.8345 1.12
86a -5.8312 99a 0.8345 1.39
87a -5.6063 99a 0.8345 1.97
87a -5.6063 102a 1.0643 1.07
87a -5.6063 105a 1.2527 1.31
88a -5.4697 99a 0.8345 1.25
90a -4.7445 102a 1.0643 3.76
90a -4.7445 103a 1.1382 1.2
90a -4.7445 104a 1.1798 4.38

94 singlet∆E (eV): 5.69Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 94a 0.2286 3.94
82a -6.2516 94a 0.2286 6.09
83a -6.1256 95a 0.4849 1.03
84a -5.9724 95a 0.4849 1.78
84a -5.9724 97a 0.6747 1.34
86a -5.8312 94a 0.2286 2.84
86a -5.8312 95a 0.4849 1.08
86a -5.8312 96a 0.5737 3.69
87a -5.6063 96a 0.5737 1.39
87a -5.6063 97a 0.6747 5.02

95 singlet∆E (eV): 5.70Osc. strength : 2.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -5.8985 97a 0.6747 1.36
85a -5.8985 98a 0.7568 2.73
86a -5.8312 96a 0.5737 1.08
86a -5.8312 97a 0.6747 4.53
86a -5.8312 98a 0.7568 9.7
87a -5.6063 97a 0.6747 1.35
87a -5.6063 98a 0.7568 1.58
87a -5.6063 99a 0.8345 6.78
87a -5.6063 105a 1.2527 1.06
88a -5.4697 100a 0.9171 3.33

96 singlet∆E (eV): 5.70Osc. strength : 3.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 94a 0.2286 1.75
82a -6.2516 94a 0.2286 1.12
85a -5.8985 98a 0.7568 1.6
86a -5.8312 96a 0.5737 1.95
86a -5.8312 97a 0.6747 2.42
86a -5.8312 98a 0.7568 8.63
87a -5.6063 101a 0.9458 1.48
87a -5.6063 102a 1.0643 4.07
88a -5.4697 99a 0.8345 3.89
88a -5.4697 101a 0.9458 2.26

97 singlet∆E (eV): 5.71Osc. strength : 2.73E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 94a 0.2286 1.64
82a -6.2516 94a 0.2286 9.51
84a -5.9724 95a 0.4849 1.38
84a -5.9724 96a 0.5737 1.08
84a -5.9724 97a 0.6747 1.72
85a -5.8985 94a 0.2286 1.1
85a -5.8985 95a 0.4849 1.13
86a -5.8312 95a 0.4849 1.56
86a -5.8312 96a 0.5737 1.51
86a -5.8312 97a 0.6747 3.38

98 singlet∆E (eV): 5.72Osc. strength : 2.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 94a 0.2286 2.92
81a -6.2742 99a 0.8345 1.21
83a -6.1256 95a 0.4849 1.05
85a -5.8985 95a 0.4849 3.17
85a -5.8985 99a 0.8345 1.65
86a -5.8312 96a 0.5737 1.44
87a -5.6063 96a 0.5737 1.26
87a -5.6063 99a 0.8345 7.23
87a -5.6063 105a 1.2527 1.1
88a -5.4697 99a 0.8345 2.27

99 singlet∆E (eV): 5.73Osc. strength : 1.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 94a 0.2286 2.82
81a -6.2742 95a 0.4849 1.02
82a -6.2516 94a 0.2286 1.21
83a -6.1256 94a 0.2286 5.03
83a -6.1256 95a 0.4849 1.24
85a -5.8985 95a 0.4849 2.9
86a -5.8312 95a 0.4849 3.37
86a -5.8312 96a 0.5737 4.09
86a -5.8312 99a 0.8345 2.75
87a -5.6063 99a 0.8345 5.05

100 singlet∆E (eV): 5.74Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 94a 0.2286 1.24
82a -6.2516 94a 0.2286 19.02
83a -6.1256 94a 0.2286 2.95
83a -6.1256 95a 0.4849 2.56
84a -5.9724 94a 0.2286 2.9
84a -5.9724 96a 0.5737 2.14
84a -5.9724 97a 0.6747 2.7
86a -5.8312 94a 0.2286 1.1
86a -5.8312 95a 0.4849 18.02
86a -5.8312 97a 0.6747 6.08

101 singlet∆E (eV): 5.74Osc. strength : 3.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -5.9724 95a 0.4849 1.02
86a -5.8312 95a 0.4849 8.3
86a -5.8312 96a 0.5737 3.81
86a -5.8312 97a 0.6747 1.59
86a -5.8312 98a 0.7568 2.07
87a -5.6063 102a 1.0643 1.06
88a -5.4697 97a 0.6747 1.5
88a -5.4697 100a 0.9171 1.39
88a -5.4697 102a 1.0643 2.33
88a -5.4697 105a 1.2527 1.06

102 singlet∆E (eV): 5.75Osc. strength : 2.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -5.8985 94a 0.2286 1.29
85a -5.8985 95a 0.4849 4.12
86a -5.8312 95a 0.4849 1.37
87a -5.6063 98a 0.7568 1.78
87a -5.6063 99a 0.8345 1.64
88a -5.4697 99a 0.8345 1.57
88a -5.4697 101a 0.9458 6.55
88a -5.4697 102a 1.0643 1.89
88a -5.4697 103a 1.1382 1.13
89a -5.2759 102a 1.0643 1.57

103 singlet∆E (eV): 5.75Osc. strength : 4.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 94a 0.2286 1.44
81a -6.2742 98a 0.7568 1.47
81a -6.2742 99a 0.8345 1.32
83a -6.1256 95a 0.4849 1.63
84a -5.9724 95a 0.4849 2.88
84a -5.9724 99a 0.8345 1.76
85a -5.8985 94a 0.2286 2.65
85a -5.8985 95a 0.4849 11.52
86a -5.8312 94a 0.2286 1.71
86a -5.8312 96a 0.5737 12.89

104 singlet∆E (eV): 5.77Osc. strength : 4.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 94a 0.2286 9.74
81a -6.2742 98a 0.7568 1.02
82a -6.2516 94a 0.2286 4.63
82a -6.2516 102a 1.0643 1.58
83a -6.1256 95a 0.4849 2.12
84a -5.9724 98a 0.7568 1.7
84a -5.9724 99a 0.8345 1.41
84a -5.9724 102a 1.0643 1.26
84a -5.9724 105a 1.2527 1.02
85a -5.8985 95a 0.4849 2.28

105 singlet∆E (eV): 5.77Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 94a 0.2286 1.28
84a -5.9724 97a 0.6747 1.13
85a -5.8985 95a 0.4849 5.37
85a -5.8985 97a 0.6747 4.52
86a -5.8312 95a 0.4849 1.32
86a -5.8312 96a 0.5737 3.12
87a -5.6063 101a 0.9458 1.63
88a -5.4697 101a 0.9458 8.19
88a -5.4697 102a 1.0643 1.71
88a -5.4697 104a 1.1798 1.26

106 singlet∆E (eV): 5.79Osc. strength : 2.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 105a 1.2527 1.27
84a -5.9724 102a 1.0643 1.89
84a -5.9724 105a 1.2527 1.24
85a -5.8985 95a 0.4849 1.08
85a -5.8985 96a 0.5737 3.98
85a -5.8985 98a 0.7568 1.36
86a -5.8312 96a 0.5737 4.17
86a -5.8312 97a 0.6747 16.85
86a -5.8312 98a 0.7568 4.92
86a -5.8312 99a 0.8345 2.02

107 singlet∆E (eV): 5.81Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -5.9724 102a 1.0643 1.17
85a -5.8985 95a 0.4849 2.02
85a -5.8985 98a 0.7568 1.08
86a -5.8312 95a 0.4849 3.8
86a -5.8312 96a 0.5737 14.56
86a -5.8312 97a 0.6747 3.69
86a -5.8312 98a 0.7568 7.81
86a -5.8312 100a 0.9171 1.23
86a -5.8312 105a 1.2527 1.2
88a -5.4697 100a 0.9171 1.44

108 singlet∆E (eV): 5.81Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 94a 0.2286 1.81
84a -5.9724 95a 0.4849 2.88
84a -5.9724 96a 0.5737 1.22
84a -5.9724 105a 1.2527 1.3
85a -5.8985 95a 0.4849 2.2
86a -5.8312 96a 0.5737 1.61
86a -5.8312 98a 0.7568 4.91
87a -5.6063 100a 0.9171 2.1
87a -5.6063 101a 0.9458 1.9
88a -5.4697 102a 1.0643 2.28

109 singlet∆E (eV): 5.82Osc. strength : 9.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -5.9724 97a 0.6747 1.18
84a -5.9724 105a 1.2527 1.2
85a -5.8985 94a 0.2286 4.29
85a -5.8985 95a 0.4849 9.14
85a -5.8985 96a 0.5737 7.94
85a -5.8985 97a 0.6747 8.98
85a -5.8985 102a 1.0643 1.24
86a -5.8312 96a 0.5737 1.14
87a -5.6063 100a 0.9171 2.25
87a -5.6063 105a 1.2527 1.04

110 singlet∆E (eV): 5.82Osc. strength : 3.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 94a 0.2286 2.35
82a -6.2516 94a 0.2286 1
84a -5.9724 95a 0.4849 4.85
84a -5.9724 97a 0.6747 2.02
84a -5.9724 105a 1.2527 1.25
85a -5.8985 95a 0.4849 4.97
85a -5.8985 102a 1.0643 1.01
86a -5.8312 96a 0.5737 2.31
86a -5.8312 97a 0.6747 1.03
87a -5.6063 99a 0.8345 1.85

111 singlet∆E (eV): 5.83Osc. strength : 6.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.2516 94a 0.2286 1.71
82a -6.2516 109a 1.5878 1.19
84a -5.9724 95a 0.4849 10.43
84a -5.9724 102a 1.0643 2.18
84a -5.9724 105a 1.2527 2.25
86a -5.8312 97a 0.6747 6.16
86a -5.8312 99a 0.8345 1.08
87a -5.6063 99a 0.8345 2.65
87a -5.6063 102a 1.0643 3.74
87a -5.6063 109a 1.5878 1.75

112 singlet∆E (eV): 5.85Osc. strength : 2.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 94a 0.2286 1.52
85a -5.8985 95a 0.4849 4.31
85a -5.8985 96a 0.5737 5.58
85a -5.8985 102a 1.0643 1.87
86a -5.8312 97a 0.6747 1.44
86a -5.8312 98a 0.7568 2.27
86a -5.8312 99a 0.8345 2.48
86a -5.8312 102a 1.0643 1.24
87a -5.6063 99a 0.8345 1.11
87a -5.6063 102a 1.0643 1.37

113 singlet∆E (eV): 5.85Osc. strength : 9.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1256 94a 0.2286 3.11
84a -5.9724 95a 0.4849 9.29
84a -5.9724 105a 1.2527 1.19
85a -5.8985 96a 0.5737 4.99
85a -5.8985 97a 0.6747 8.64
86a -5.8312 95a 0.4849 1.6
86a -5.8312 96a 0.5737 3.3
86a -5.8312 97a 0.6747 6.74
87a -5.6063 98a 0.7568 2.38
87a -5.6063 100a 0.9171 3.33

114 singlet∆E (eV): 5.85Osc. strength : 3.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1256 94a 0.2286 1.92
84a -5.9724 95a 0.4849 8.33
84a -5.9724 96a 0.5737 2.31
84a -5.9724 97a 0.6747 4.36
84a -5.9724 105a 1.2527 2.52
85a -5.8985 95a 0.4849 4.16
85a -5.8985 96a 0.5737 4.15
85a -5.8985 102a 1.0643 2.06
86a -5.8312 96a 0.5737 2.57
86a -5.8312 99a 0.8345 1.15

115 singlet∆E (eV): 5.87Osc. strength : 5.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -5.8985 95a 0.4849 1.66
85a -5.8985 96a 0.5737 1.07
85a -5.8985 97a 0.6747 7.88
85a -5.8985 98a 0.7568 2.55
86a -5.8312 95a 0.4849 2.89
86a -5.8312 96a 0.5737 1.22
86a -5.8312 98a 0.7568 4.86
87a -5.6063 99a 0.8345 2.43
87a -5.6063 101a 0.9458 1.75
88a -5.4697 97a 0.6747 1.08

116 singlet∆E (eV): 5.87Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 98a 0.7568 1.32
83a -6.1256 94a 0.2286 4.64
84a -5.9724 95a 0.4849 14.66
84a -5.9724 97a 0.6747 1.09
84a -5.9724 98a 0.7568 1.84
85a -5.8985 97a 0.6747 7.76
86a -5.8312 98a 0.7568 3.2
87a -5.6063 103a 1.1382 2.62
88a -5.4697 101a 0.9458 3.28
89a -5.2759 104a 1.1798 5.2

117 singlet∆E (eV): 5.88Osc. strength : 3.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -5.9724 102a 1.0643 1.25
85a -5.8985 96a 0.5737 4.48
85a -5.8985 102a 1.0643 1.93
86a -5.8312 98a 0.7568 2.44
86a -5.8312 102a 1.0643 1.68
87a -5.6063 100a 0.9171 5.31
87a -5.6063 101a 0.9458 4.62
88a -5.4697 100a 0.9171 1.06
89a -5.2759 106a 1.3308 1.64
91a -4.7322 107a 1.4549 1.88

118 singlet∆E (eV): 5.89Osc. strength : 2.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -5.9724 95a 0.4849 1.7
84a -5.9724 97a 0.6747 3.57
84a -5.9724 102a 1.0643 1.06
85a -5.8985 96a 0.5737 5.01
85a -5.8985 97a 0.6747 3.6
85a -5.8985 102a 1.0643 3
87a -5.6063 99a 0.8345 1.65
87a -5.6063 100a 0.9171 3.18
87a -5.6063 101a 0.9458 3.84
87a -5.6063 102a 1.0643 1.7

119 singlet∆E (eV): 5.89Osc. strength : 3.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 94a 0.2286 1.09
84a -5.9724 97a 0.6747 2.87
84a -5.9724 98a 0.7568 3.69
85a -5.8985 97a 0.6747 1.68
86a -5.8312 97a 0.6747 1.92
86a -5.8312 98a 0.7568 7.43
86a -5.8312 99a 0.8345 6.4
86a -5.8312 101a 0.9458 1.52
87a -5.6063 95a 0.4849 1.29
87a -5.6063 100a 0.9171 1.5

120 singlet∆E (eV): 5.90Osc. strength : 4.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.2516 95a 0.4849 1
85a -5.8985 95a 0.4849 1.07
85a -5.8985 98a 0.7568 1.47
86a -5.8312 97a 0.6747 1.48
87a -5.6063 100a 0.9171 3.24
87a -5.6063 101a 0.9458 4.61
87a -5.6063 102a 1.0643 4.06
88a -5.4697 101a 0.9458 1.86
88a -5.4697 103a 1.1382 5.63
89a -5.2759 106a 1.3308 1.81

121 singlet∆E (eV): 5.91Osc. strength : 2.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -5.9724 95a 0.4849 1
86a -5.8312 96a 0.5737 4.34
86a -5.8312 99a 0.8345 1.98
87a -5.6063 101a 0.9458 1
87a -5.6063 102a 1.0643 2.02
88a -5.4697 100a 0.9171 3.24
88a -5.4697 101a 0.9458 8.32
89a -5.2759 104a 1.1798 4.94
89a -5.2759 105a 1.2527 2.56
90a -4.7445 110a 1.7533 1.6

122 singlet∆E (eV): 5.92Osc. strength : 4.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -5.9724 96a 0.5737 2.63
85a -5.8985 96a 0.5737 23.63
85a -5.8985 97a 0.6747 5.02
85a -5.8985 105a 1.2527 1.52
86a -5.8312 96a 0.5737 3.83
87a -5.6063 101a 0.9458 1.77
88a -5.4697 101a 0.9458 1.92
88a -5.4697 102a 1.0643 1.52
88a -5.4697 103a 1.1382 10.47
88a -5.4697 105a 1.2527 2.08

123 singlet∆E (eV): 5.93Osc. strength : 6.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1256 109a 1.5878 1.3
84a -5.9724 96a 0.5737 1.42
84a -5.9724 97a 0.6747 9.99
84a -5.9724 98a 0.7568 3.87
84a -5.9724 99a 0.8345 2.37
84a -5.9724 105a 1.2527 2.1
85a -5.8985 96a 0.5737 1.36
85a -5.8985 97a 0.6747 2.37
85a -5.8985 98a 0.7568 4.11
86a -5.8312 102a 1.0643 4.01

124 singlet∆E (eV): 5.93Osc. strength : 7.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 102a 1.0643 1.39
81a -6.2742 105a 1.2527 1.11
83a -6.1256 102a 1.0643 1.85
83a -6.1256 105a 1.2527 1.03
83a -6.1256 108a 1.5212 1.31
83a -6.1256 109a 1.5878 2.92
85a -5.8985 98a 0.7568 1.41
85a -5.8985 102a 1.0643 3.62
85a -5.8985 105a 1.2527 1.7
86a -5.8312 102a 1.0643 3.56

125 singlet∆E (eV): 5.95Osc. strength : 4.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.2516 94a 0.2286 3.15
83a -6.1256 105a 1.2527 1.28
83a -6.1256 109a 1.5878 1.66
84a -5.9724 95a 0.4849 1
84a -5.9724 96a 0.5737 2.44
84a -5.9724 97a 0.6747 5.66
84a -5.9724 98a 0.7568 3.6
84a -5.9724 99a 0.8345 7.42
85a -5.8985 96a 0.5737 1.25
85a -5.8985 97a 0.6747 3.27

126 singlet∆E (eV): 5.95Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.2516 94a 0.2286 1.41
84a -5.9724 97a 0.6747 1.2
85a -5.8985 99a 0.8345 2.23
85a -5.8985 102a 1.0643 1.05
86a -5.8312 99a 0.8345 1.05
87a -5.6063 100a 0.9171 6.18
88a -5.4697 100a 0.9171 1.18
88a -5.4697 101a 0.9458 2.3
88a -5.4697 103a 1.1382 1.76
88a -5.4697 104a 1.1798 1.04

127 singlet∆E (eV): 5.96Osc. strength : 5.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.2516 94a 0.2286 3.08
83a -6.1256 94a 0.2286 1.39
83a -6.1256 96a 0.5737 1.55
83a -6.1256 105a 1.2527 1.04
84a -5.9724 96a 0.5737 14.21
84a -5.9724 99a 0.8345 1.2
84a -5.9724 104a 1.1798 1.07
85a -5.8985 98a 0.7568 4.03
85a -5.8985 99a 0.8345 1.94
85a -5.8985 102a 1.0643 1.55

128 singlet∆E (eV): 5.97Osc. strength : 2.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 109a 1.5878 1.09
83a -6.1256 102a 1.0643 4.01
83a -6.1256 105a 1.2527 3.42
84a -5.9724 96a 0.5737 17.41
85a -5.8985 101a 0.9458 1.03
86a -5.8312 97a 0.6747 1.67
87a -5.6063 101a 0.9458 3.34
88a -5.4697 104a 1.1798 8.07
89a -5.2759 104a 1.1798 2.22
89a -5.2759 106a 1.3308 1.35

129 singlet∆E (eV): 5.97Osc. strength : 5.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -5.9724 96a 0.5737 3.16
84a -5.9724 98a 0.7568 1.2
85a -5.8985 98a 0.7568 4.82
85a -5.8985 99a 0.8345 2.03
86a -5.8312 99a 0.8345 1.57
87a -5.6063 100a 0.9171 1.79
87a -5.6063 102a 1.0643 1.24
89a -5.2759 107a 1.4549 2.06
90a -4.7445 106a 1.3308 4.22
90a -4.7445 107a 1.4549 3.79

130 singlet∆E (eV): 5.97Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 94a 0.2286 3.11
83a -6.1256 95a 0.4849 5.49
83a -6.1256 109a 1.5878 1.49
84a -5.9724 95a 0.4849 1.84
84a -5.9724 96a 0.5737 4.37
84a -5.9724 97a 0.6747 2.31
85a -5.8985 96a 0.5737 1.11
85a -5.8985 97a 0.6747 1.89
85a -5.8985 98a 0.7568 6.88
85a -5.8985 99a 0.8345 1.13

131 singlet∆E (eV): 5.98Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.2516 94a 0.2286 1.25
84a -5.9724 96a 0.5737 1.06
84a -5.9724 97a 0.6747 2.43
84a -5.9724 99a 0.8345 2.93
85a -5.8985 98a 0.7568 28.26
85a -5.8985 99a 0.8345 7.68
86a -5.8312 97a 0.6747 1.22
86a -5.8312 98a 0.7568 2.8
87a -5.6063 99a 0.8345 2.82
87a -5.6063 100a 0.9171 3.38

132 singlet∆E (eV): 5.98Osc. strength : 1.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.2516 99a 0.8345 5.94
83a -6.1256 95a 0.4849 1.08
84a -5.9724 95a 0.4849 3.71
84a -5.9724 96a 0.5737 2.37
84a -5.9724 97a 0.6747 2.02
84a -5.9724 98a 0.7568 15.27
84a -5.9724 99a 0.8345 6.95
84a -5.9724 102a 1.0643 2.67
84a -5.9724 103a 1.1382 1.48
85a -5.8985 98a 0.7568 8.78

133 singlet∆E (eV): 5.99Osc. strength : 2.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 95a 0.4849 1.5
81a -6.2742 109a 1.5878 1.28
82a -6.2516 94a 0.2286 3.36
82a -6.2516 98a 0.7568 1.39
82a -6.2516 99a 0.8345 1.07
83a -6.1256 95a 0.4849 3.09
83a -6.1256 102a 1.0643 1.15
83a -6.1256 105a 1.2527 3.41
84a -5.9724 95a 0.4849 1.51
84a -5.9724 96a 0.5737 2.88

134 singlet∆E (eV): 6.00Osc. strength : 2.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 94a 0.2286 1.19
81a -6.2742 109a 1.5878 1.33
82a -6.2516 94a 0.2286 1.3
83a -6.1256 96a 0.5737 1.18
83a -6.1256 102a 1.0643 2.72
83a -6.1256 105a 1.2527 3.89
84a -5.9724 96a 0.5737 1.05
84a -5.9724 97a 0.6747 4.86
84a -5.9724 98a 0.7568 6.52
84a -5.9724 99a 0.8345 1.38

135 singlet∆E (eV): 6.01Osc. strength : 1.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 94a 0.2286 1.98
82a -6.2516 96a 0.5737 1.1
82a -6.2516 99a 0.8345 1.12
83a -6.1256 95a 0.4849 2.3
83a -6.1256 96a 0.5737 2.14
83a -6.1256 102a 1.0643 1.59
83a -6.1256 105a 1.2527 3.08
84a -5.9724 96a 0.5737 7.13
84a -5.9724 97a 0.6747 1.27
84a -5.9724 98a 0.7568 2.62

136 singlet∆E (eV): 6.01Osc. strength : 2.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 94a 0.2286 1.69
82a -6.2516 96a 0.5737 1.8
82a -6.2516 98a 0.7568 1.2
82a -6.2516 99a 0.8345 1.71
83a -6.1256 95a 0.4849 3.41
83a -6.1256 96a 0.5737 1.61
83a -6.1256 105a 1.2527 1.88
84a -5.9724 98a 0.7568 1.72
84a -5.9724 101a 0.9458 1.2
85a -5.8985 97a 0.6747 1.7

137 singlet∆E (eV): 6.02Osc. strength : 9.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 95a 0.4849 1.09
83a -6.1256 97a 0.6747 3.28
84a -5.9724 97a 0.6747 2.07
85a -5.8985 99a 0.8345 1.83
87a -5.6063 101a 0.9458 1.51
88a -5.4697 102a 1.0643 3.07
88a -5.4697 105a 1.2527 7.38
89a -5.2759 104a 1.1798 1.94
89a -5.2759 106a 1.3308 8.85
89a -5.2759 107a 1.4549 1.1

138 singlet∆E (eV): 6.03Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 94a 0.2286 9.91
82a -6.2516 94a 0.2286 1.36
82a -6.2516 95a 0.4849 1.36
83a -6.1256 95a 0.4849 18.8
83a -6.1256 96a 0.5737 2.86
84a -5.9724 96a 0.5737 1.87
84a -5.9724 97a 0.6747 3.44
84a -5.9724 100a 0.9171 2.54
84a -5.9724 102a 1.0643 1.58
86a -5.8312 100a 0.9171 1.5

139 singlet∆E (eV): 6.03Osc. strength : 2.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 94a 0.2286 1.84
82a -6.2516 94a 0.2286 1.98
83a -6.1256 95a 0.4849 1.06
83a -6.1256 96a 0.5737 1.1
83a -6.1256 102a 1.0643 1.08
84a -5.9724 97a 0.6747 4.49
84a -5.9724 98a 0.7568 1.25
85a -5.8985 99a 0.8345 8.27
86a -5.8312 99a 0.8345 5.06
87a -5.6063 101a 0.9458 2.12

140 singlet∆E (eV): 6.04Osc. strength : 7.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 95a 0.4849 1.22
82a -6.2516 94a 0.2286 3.86
82a -6.2516 95a 0.4849 1.66
83a -6.1256 95a 0.4849 6.52
84a -5.9724 96a 0.5737 2
84a -5.9724 97a 0.6747 8.36
84a -5.9724 98a 0.7568 3.68
85a -5.8985 98a 0.7568 3.34
86a -5.8312 99a 0.8345 1.19
87a -5.6063 103a 1.1382 2.37

141 singlet∆E (eV): 6.04Osc. strength : 3.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 95a 0.4849 1.2
83a -6.1256 96a 0.5737 3.15
84a -5.9724 98a 0.7568 2.37
87a -5.6063 103a 1.1382 2.72
88a -5.4697 106a 1.3308 1.91
89a -5.2759 105a 1.2527 1.36
89a -5.2759 106a 1.3308 2.74
90a -4.7445 111a 1.8137 3.27
90a -4.7445 112a 1.9132 4.17
91a -4.7322 105a 1.2527 1.35

142 singlet∆E (eV): 6.06Osc. strength : 4.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.2516 98a 0.7568 1.87
82a -6.2516 99a 0.8345 1.72
83a -6.1256 95a 0.4849 1.86
83a -6.1256 97a 0.6747 3.03
84a -5.9724 98a 0.7568 2.02
84a -5.9724 103a 1.1382 1.47
85a -5.8985 102a 1.0643 1.32
87a -5.6063 101a 0.9458 2.08
87a -5.6063 102a 1.0643 1.99
87a -5.6063 103a 1.1382 15.99

143 singlet∆E (eV): 6.06Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 94a 0.2286 1.04
81a -6.2742 95a 0.4849 1.82
82a -6.2516 95a 0.4849 2.4
83a -6.1256 94a 0.2286 1.2
83a -6.1256 95a 0.4849 6.44
83a -6.1256 96a 0.5737 2.38
83a -6.1256 97a 0.6747 4.69
83a -6.1256 102a 1.0643 1.8
84a -5.9724 96a 0.5737 1.03
84a -5.9724 98a 0.7568 1.96

144 singlet∆E (eV): 6.06Osc. strength : 7.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 95a 0.4849 1.87
81a -6.2742 97a 0.6747 1.34
82a -6.2516 98a 0.7568 1.04
84a -5.9724 97a 0.6747 1.73
85a -5.8985 99a 0.8345 2.21
86a -5.8312 99a 0.8345 3.06
87a -5.6063 101a 0.9458 2.12
87a -5.6063 102a 1.0643 1.26
87a -5.6063 103a 1.1382 11.84
88a -5.4697 103a 1.1382 1.35

145 singlet∆E (eV): 6.07Osc. strength : 8.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 95a 0.4849 6.09
81a -6.2742 97a 0.6747 1.54
82a -6.2516 95a 0.4849 17.2
82a -6.2516 97a 0.6747 1.74
82a -6.2516 105a 1.2527 1.2
83a -6.1256 94a 0.2286 1.14
83a -6.1256 97a 0.6747 1.32
84a -5.9724 98a 0.7568 1.51
84a -5.9724 100a 0.9171 2.16
85a -5.8985 97a 0.6747 1.16

146 singlet∆E (eV): 6.09Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 95a 0.4849 2.65
81a -6.2742 96a 0.5737 2.58
82a -6.2516 95a 0.4849 14.06
83a -6.1256 94a 0.2286 1.59
83a -6.1256 96a 0.5737 7.11
83a -6.1256 97a 0.6747 2.63
83a -6.1256 98a 0.7568 1.11
84a -5.9724 99a 0.8345 4.1
84a -5.9724 102a 1.0643 2.22
85a -5.8985 101a 0.9458 2.33

147 singlet∆E (eV): 6.10Osc. strength : 8.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.2516 95a 0.4849 6.77
82a -6.2516 96a 0.5737 1
82a -6.2516 97a 0.6747 2.01
86a -5.8312 101a 0.9458 2.58
87a -5.6063 104a 1.1798 1.18
91a -4.7322 107a 1.4549 2.87
91a -4.7322 108a 1.5212 3.33
91a -4.7322 110a 1.7533 2.25
91a -4.7322 111a 1.8137 5.69
91a -4.7322 112a 1.9132 3.42

148 singlet∆E (eV): 6.10Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 95a 0.4849 5.41
82a -6.2516 95a 0.4849 5.01
82a -6.2516 96a 0.5737 1.06
83a -6.1256 96a 0.5737 4.23
83a -6.1256 97a 0.6747 5.79
83a -6.1256 102a 1.0643 2.02
84a -5.9724 97a 0.6747 1.64
84a -5.9724 98a 0.7568 1.32
85a -5.8985 100a 0.9171 1.59
86a -5.8312 97a 0.6747 2.41

149 singlet∆E (eV): 6.11Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.2516 96a 0.5737 1.5
82a -6.2516 97a 0.6747 1.79
82a -6.2516 98a 0.7568 1.38
83a -6.1256 96a 0.5737 1.37
83a -6.1256 97a 0.6747 1.19
86a -5.8312 100a 0.9171 1.06
87a -5.6063 103a 1.1382 1.46
88a -5.4697 105a 1.2527 4.43
88a -5.4697 107a 1.4549 7.7
89a -5.2759 107a 1.4549 16

150 singlet∆E (eV): 6.11Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 95a 0.4849 3.75
82a -6.2516 96a 0.5737 1.42
83a -6.1256 97a 0.6747 12.14
84a -5.9724 98a 0.7568 1.08
84a -5.9724 100a 0.9171 1.09
85a -5.8985 99a 0.8345 2.03
85a -5.8985 102a 1.0643 1.25
86a -5.8312 101a 0.9458 1.36
87a -5.6063 104a 1.1798 2.13
87a -5.6063 105a 1.2527 1.01

151 singlet∆E (eV): 6.13Osc. strength : 2.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.2516 97a 0.6747 1.55
82a -6.2516 98a 0.7568 3.81
82a -6.2516 105a 1.2527 1.02
83a -6.1256 95a 0.4849 1.14
83a -6.1256 97a 0.6747 3.99
85a -5.8985 96a 0.5737 1.14
85a -5.8985 100a 0.9171 1.11
86a -5.8312 100a 0.9171 5.81
86a -5.8312 101a 0.9458 5.4
86a -5.8312 102a 1.0643 2.79

152 singlet∆E (eV): 6.13Osc. strength : 7.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 95a 0.4849 1.27
81a -6.2742 97a 0.6747 5.25
81a -6.2742 98a 0.7568 1.47
81a -6.2742 99a 0.8345 2.73
82a -6.2516 97a 0.6747 3.31
82a -6.2516 98a 0.7568 1.13
84a -5.9724 99a 0.8345 3.91
86a -5.8312 99a 0.8345 4.3
86a -5.8312 100a 0.9171 6.58
86a -5.8312 103a 1.1382 2.53

153 singlet∆E (eV): 6.14Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.1256 98a 0.7568 1.2
86a -5.8312 100a 0.9171 3.81
86a -5.8312 102a 1.0643 1.8
87a -5.6063 103a 1.1382 2.54
87a -5.6063 105a 1.2527 1.69
88a -5.4697 104a 1.1798 1.54
88a -5.4697 106a 1.3308 5.84
89a -5.2759 105a 1.2527 1.11
89a -5.2759 106a 1.3308 5.56
89a -5.2759 107a 1.4549 5.13

154 singlet∆E (eV): 6.14Osc. strength : 6.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 95a 0.4849 2.07
82a -6.2516 95a 0.4849 1.2
82a -6.2516 96a 0.5737 1.16
82a -6.2516 98a 0.7568 1.05
83a -6.1256 96a 0.5737 3.1
84a -5.9724 99a 0.8345 3.09
84a -5.9724 101a 0.9458 1.21
87a -5.6063 104a 1.1798 8.04
88a -5.4697 106a 1.3308 1.25
89a -5.2759 107a 1.4549 1.57

155 singlet∆E (eV): 6.14Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 95a 0.4849 14.08
82a -6.2516 95a 0.4849 4.58
85a -5.8985 100a 0.9171 1.32
86a -5.8312 97a 0.6747 1.74
86a -5.8312 100a 0.9171 1.95
86a -5.8312 101a 0.9458 2.81
87a -5.6063 101a 0.9458 2.34
87a -5.6063 104a 1.1798 1.93
87a -5.6063 105a 1.2527 3.96
88a -5.4697 105a 1.2527 3.86

156 singlet∆E (eV): 6.16Osc. strength : 2.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.2516 95a 0.4849 7.67
82a -6.2516 96a 0.5737 1.19
82a -6.2516 98a 0.7568 1.74
82a -6.2516 99a 0.8345 1.17
83a -6.1256 96a 0.5737 31.53
83a -6.1256 102a 1.0643 3.01
85a -5.8985 99a 0.8345 1.05
85a -5.8985 100a 0.9171 2.81
85a -5.8985 101a 0.9458 1.8
86a -5.8312 97a 0.6747 1.38

157 singlet∆E (eV): 6.17Osc. strength : 2.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 95a 0.4849 14.4
82a -6.2516 96a 0.5737 3.71
82a -6.2516 98a 0.7568 1.09
83a -6.1256 96a 0.5737 1.35
83a -6.1256 97a 0.6747 5.11
83a -6.1256 99a 0.8345 1.25
86a -5.8312 100a 0.9171 11.54
86a -5.8312 103a 1.1382 2.66
87a -5.6063 104a 1.1798 7.16
87a -5.6063 105a 1.2527 3.21

158 singlet∆E (eV): 6.17Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.2516 96a 0.5737 10.09
82a -6.2516 98a 0.7568 2.41
82a -6.2516 99a 0.8345 1.31
82a -6.2516 101a 0.9458 1.1
82a -6.2516 105a 1.2527 2.53
84a -5.9724 97a 0.6747 1.91
84a -5.9724 98a 0.7568 2.82
84a -5.9724 104a 1.1798 1.51
86a -5.8312 100a 0.9171 6.06
87a -5.6063 103a 1.1382 7.13

159 singlet∆E (eV): 6.18Osc. strength : 2.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 97a 0.6747 3.13
82a -6.2516 95a 0.4849 1.69
82a -6.2516 96a 0.5737 6.43
82a -6.2516 97a 0.6747 10.34
82a -6.2516 102a 1.0643 1.38
84a -5.9724 101a 0.9458 2.01
85a -5.8985 99a 0.8345 1.14
85a -5.8985 100a 0.9171 4.28
85a -5.8985 101a 0.9458 1.51
85a -5.8985 102a 1.0643 1.37

160 singlet∆E (eV): 6.19Osc. strength : 1.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 95a 0.4849 4.31
81a -6.2742 98a 0.7568 1.25
82a -6.2516 95a 0.4849 1.25
82a -6.2516 96a 0.5737 6.71
82a -6.2516 98a 0.7568 2.45
83a -6.1256 96a 0.5737 2.66
83a -6.1256 97a 0.6747 6.45
83a -6.1256 99a 0.8345 1.94
84a -5.9724 102a 1.0643 1.41
85a -5.8985 100a 0.9171 1.25

161 singlet∆E (eV): 6.20Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 95a 0.4849 4.86
81a -6.2742 96a 0.5737 4.27
82a -6.2516 96a 0.5737 7.81
82a -6.2516 102a 1.0643 1.26
83a -6.1256 96a 0.5737 1.89
83a -6.1256 97a 0.6747 1.53
85a -5.8985 100a 0.9171 10.45
86a -5.8312 101a 0.9458 3.94
87a -5.6063 104a 1.1798 15.15
87a -5.6063 108a 1.5212 1.21

162 singlet∆E (eV): 6.21Osc. strength : 3.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 97a 0.6747 1.67
81a -6.2742 99a 0.8345 1.19
82a -6.2516 97a 0.6747 5.41
82a -6.2516 99a 0.8345 1
83a -6.1256 97a 0.6747 6.14
83a -6.1256 98a 0.7568 1.46
86a -5.8312 101a 0.9458 5.01
87a -5.6063 102a 1.0643 1.25
87a -5.6063 105a 1.2527 1.6
88a -5.4697 104a 1.1798 1.2

163 singlet∆E (eV): 6.22Osc. strength : 1.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 96a 0.5737 3
82a -6.2516 95a 0.4849 2.33
82a -6.2516 96a 0.5737 1.94
82a -6.2516 97a 0.6747 13.51
82a -6.2516 98a 0.7568 1.11
83a -6.1256 96a 0.5737 2.02
83a -6.1256 98a 0.7568 1.04
83a -6.1256 101a 0.9458 1.29
84a -5.9724 94a 0.2286 1.34
84a -5.9724 100a 0.9171 4.63

164 singlet∆E (eV): 6.22Osc. strength : 4.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.2516 97a 0.6747 3.3
82a -6.2516 99a 0.8345 1.4
84a -5.9724 100a 0.9171 1.85
85a -5.8985 96a 0.5737 1.53
85a -5.8985 99a 0.8345 1.16
85a -5.8985 100a 0.9171 12.16
85a -5.8985 102a 1.0643 6.21
88a -5.4697 105a 1.2527 1.39
90a -4.7445 110a 1.7533 10.04
90a -4.7445 113a 2.0279 1.3

165 singlet∆E (eV): 6.22Osc. strength : 9.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 96a 0.5737 6.27
82a -6.2516 96a 0.5737 1.65
82a -6.2516 97a 0.6747 1.55
83a -6.1256 97a 0.6747 3.02
85a -5.8985 101a 0.9458 1.45
85a -5.8985 102a 1.0643 3.94
86a -5.8312 100a 0.9171 1.23
87a -5.6063 104a 1.1798 1.08
87a -5.6063 105a 1.2527 1.9
88a -5.4697 104a 1.1798 1.77

166 singlet∆E (eV): 6.23Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.2516 96a 0.5737 4.23
83a -6.1256 97a 0.6747 1.61
84a -5.9724 101a 0.9458 1.94
85a -5.8985 100a 0.9171 17.39
85a -5.8985 102a 1.0643 1.14
86a -5.8312 100a 0.9171 12.58
86a -5.8312 101a 0.9458 4.9
86a -5.8312 102a 1.0643 1.53
86a -5.8312 104a 1.1798 4.02
87a -5.6063 105a 1.2527 6.47

167 singlet∆E (eV): 6.24Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 95a 0.4849 1.29
81a -6.2742 96a 0.5737 9.88
81a -6.2742 102a 1.0643 1.25
82a -6.2516 97a 0.6747 1.94
83a -6.1256 97a 0.6747 1.45
84a -5.9724 102a 1.0643 1.28
85a -5.8985 102a 1.0643 6.8
86a -5.8312 100a 0.9171 3.23
87a -5.6063 105a 1.2527 1.26
88a -5.4697 105a 1.2527 1.18

168 singlet∆E (eV): 6.25Osc. strength : 6.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 96a 0.5737 6.29
82a -6.2516 95a 0.4849 1.55
82a -6.2516 98a 0.7568 7.55
82a -6.2516 99a 0.8345 1.3
83a -6.1256 96a 0.5737 1.26
83a -6.1256 97a 0.6747 1.42
84a -5.9724 101a 0.9458 1.54
84a -5.9724 102a 1.0643 1.87
85a -5.8985 101a 0.9458 3.23
85a -5.8985 102a 1.0643 9.74

169 singlet∆E (eV): 6.25Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 96a 0.5737 10.29
81a -6.2742 97a 0.6747 1.39
81a -6.2742 98a 0.7568 1.81
82a -6.2516 95a 0.4849 1.67
82a -6.2516 96a 0.5737 1.64
83a -6.1256 97a 0.6747 2.12
83a -6.1256 98a 0.7568 15.56
83a -6.1256 99a 0.8345 10.92
84a -5.9724 100a 0.9171 1.02
85a -5.8985 100a 0.9171 2.06

170 singlet∆E (eV): 6.26Osc. strength : 3.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.2516 97a 0.6747 2.55
82a -6.2516 98a 0.7568 3.66
83a -6.1256 96a 0.5737 1.54
83a -6.1256 97a 0.6747 1.87
83a -6.1256 98a 0.7568 26.5
83a -6.1256 99a 0.8345 3.63
85a -5.8985 101a 0.9458 4.42
85a -5.8985 103a 1.1382 1.83
86a -5.8312 103a 1.1382 1.5
90a -4.7445 111a 1.8137 1.14

171 singlet∆E (eV): 6.27Osc. strength : 4.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 97a 0.6747 20.46
81a -6.2742 99a 0.8345 1.85
82a -6.2516 96a 0.5737 1.89
82a -6.2516 98a 0.7568 2.25
82a -6.2516 99a 0.8345 2.72
83a -6.1256 100a 0.9171 1.94
83a -6.1256 101a 0.9458 1.15
84a -5.9724 102a 1.0643 1.44
84a -5.9724 109a 1.5878 1.14
85a -5.8985 102a 1.0643 2.78

172 singlet∆E (eV): 6.27Osc. strength : 2.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.2516 96a 0.5737 1.86
83a -6.1256 98a 0.7568 1.39
84a -5.9724 101a 0.9458 1.06
86a -5.8312 104a 1.1798 3.07
86a -5.8312 105a 1.2527 1.32
87a -5.6063 105a 1.2527 1.79
88a -5.4697 108a 1.5212 2.38
89a -5.2759 108a 1.5212 2.91
90a -4.7445 111a 1.8137 1.33
90a -4.7445 116a 2.2865 1.7

173 singlet∆E (eV): 6.28Osc. strength : 4.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 96a 0.5737 2.04
81a -6.2742 97a 0.6747 2.66
81a -6.2742 98a 0.7568 3.95
82a -6.2516 97a 0.6747 1.27
82a -6.2516 98a 0.7568 4.53
83a -6.1256 99a 0.8345 1.96
83a -6.1256 100a 0.9171 3.3
84a -5.9724 99a 0.8345 2.5
84a -5.9724 100a 0.9171 7.5
85a -5.8985 101a 0.9458 9.18

174 singlet∆E (eV): 6.29Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 96a 0.5737 2.76
81a -6.2742 98a 0.7568 4.32
82a -6.2516 98a 0.7568 6.23
85a -5.8985 101a 0.9458 1.86
85a -5.8985 103a 1.1382 1.39
85a -5.8985 104a 1.1798 2.06
87a -5.6063 107a 1.4549 1.02
90a -4.7445 108a 1.5212 1.11
90a -4.7445 111a 1.8137 14
90a -4.7445 113a 2.0279 2.71

175 singlet∆E (eV): 6.29Osc. strength : 3.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 96a 0.5737 5.17
81a -6.2742 98a 0.7568 5.2
82a -6.2516 97a 0.6747 2.73
82a -6.2516 98a 0.7568 11.39
82a -6.2516 99a 0.8345 1.87
83a -6.1256 98a 0.7568 3.07
84a -5.9724 101a 0.9458 1.19
84a -5.9724 103a 1.1382 1.6
85a -5.8985 100a 0.9171 1.06
85a -5.8985 101a 0.9458 2.34

176 singlet∆E (eV): 6.30Osc. strength : 3.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 96a 0.5737 6.4
81a -6.2742 99a 0.8345 1.37
82a -6.2516 97a 0.6747 4.8
83a -6.1256 98a 0.7568 3.31
84a -5.9724 100a 0.9171 17.86
84a -5.9724 103a 1.1382 1.87
84a -5.9724 104a 1.1798 1.04
85a -5.8985 100a 0.9171 1.23
85a -5.8985 101a 0.9458 9.52
85a -5.8985 102a 1.0643 1.52

177 singlet∆E (eV): 6.30Osc. strength : 7.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 98a 0.7568 1.17
83a -6.1256 98a 0.7568 4.27
85a -5.8985 100a 0.9171 5.66
85a -5.8985 102a 1.0643 1.12
86a -5.8312 100a 0.9171 2.04
88a -5.4697 106a 1.3308 4.75
88a -5.4697 107a 1.4549 14.5
88a -5.4697 109a 1.5878 1.44
89a -5.2759 107a 1.4549 2.03
89a -5.2759 108a 1.5212 5.55

178 singlet∆E (eV): 6.31Osc. strength : 6.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.2516 95a 0.4849 1.17
82a -6.2516 97a 0.6747 2.38
83a -6.1256 100a 0.9171 1.31
83a -6.1256 101a 0.9458 1.4
84a -5.9724 100a 0.9171 8.2
84a -5.9724 101a 0.9458 4.85
85a -5.8985 101a 0.9458 1.99
85a -5.8985 103a 1.1382 6.54
86a -5.8312 99a 0.8345 1.57
86a -5.8312 102a 1.0643 6.38

179 singlet∆E (eV): 6.32Osc. strength : 2.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 96a 0.5737 1.89
82a -6.2516 95a 0.4849 2.81
82a -6.2516 98a 0.7568 1.14
82a -6.2516 99a 0.8345 2.87
83a -6.1256 100a 0.9171 1.35
84a -5.9724 99a 0.8345 4.43
84a -5.9724 100a 0.9171 1.3
84a -5.9724 101a 0.9458 6.57
85a -5.8985 102a 1.0643 1.6
85a -5.8985 105a 1.2527 1.4

180 singlet∆E (eV): 6.32Osc. strength : 2.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 96a 0.5737 3.67
81a -6.2742 97a 0.6747 5.84
82a -6.2516 98a 0.7568 3.7
84a -5.9724 100a 0.9171 2.6
84a -5.9724 101a 0.9458 2.22
84a -5.9724 102a 1.0643 2.1
84a -5.9724 103a 1.1382 1.36
85a -5.8985 99a 0.8345 1.45
85a -5.8985 100a 0.9171 1.28
85a -5.8985 101a 0.9458 14.76

181 singlet∆E (eV): 6.33Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 98a 0.7568 1.37
82a -6.2516 96a 0.5737 1
82a -6.2516 97a 0.6747 1.35
82a -6.2516 99a 0.8345 1.58
85a -5.8985 101a 0.9458 1.53
85a -5.8985 104a 1.1798 5.17
86a -5.8312 100a 0.9171 1.04
86a -5.8312 103a 1.1382 1.95
86a -5.8312 104a 1.1798 8.29
86a -5.8312 105a 1.2527 2.21

182 singlet∆E (eV): 6.34Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 97a 0.6747 1.79
82a -6.2516 97a 0.6747 1.01
82a -6.2516 98a 0.7568 1.47
83a -6.1256 98a 0.7568 1.01
83a -6.1256 100a 0.9171 5.47
83a -6.1256 101a 0.9458 1.44
84a -5.9724 101a 0.9458 5.76
84a -5.9724 102a 1.0643 2.1
85a -5.8985 99a 0.8345 1.65
85a -5.8985 101a 0.9458 2.95

183 singlet∆E (eV): 6.35Osc. strength : 1.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.2516 96a 0.5737 4.62
82a -6.2516 99a 0.8345 1.16
84a -5.9724 101a 0.9458 6.22
84a -5.9724 109a 1.5878 1.08
85a -5.8985 103a 1.1382 5.31
85a -5.8985 105a 1.2527 1.06
86a -5.8312 100a 0.9171 1.5
86a -5.8312 101a 0.9458 3.22
86a -5.8312 103a 1.1382 3.74
86a -5.8312 104a 1.1798 1.21

184 singlet∆E (eV): 6.35Osc. strength : 2.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 96a 0.5737 1.19
85a -5.8985 104a 1.1798 1.3
86a -5.8312 102a 1.0643 6.17
87a -5.6063 106a 1.3308 8.21
87a -5.6063 107a 1.4549 1.05
87a -5.6063 109a 1.5878 1.34
88a -5.4697 108a 1.5212 1.33
89a -5.2759 110a 1.7533 6.52
89a -5.2759 111a 1.8137 1.13
90a -4.7445 114a 2.1096 1.1

185 singlet∆E (eV): 6.37Osc. strength : 2.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 97a 0.6747 9.03
81a -6.2742 99a 0.8345 1.64
83a -6.1256 101a 0.9458 1.99
85a -5.8985 104a 1.1798 3.53
86a -5.8312 100a 0.9171 1.05
86a -5.8312 103a 1.1382 8.53
87a -5.6063 106a 1.3308 1.32
87a -5.6063 107a 1.4549 1.96
88a -5.4697 107a 1.4549 2.82
88a -5.4697 108a 1.5212 7.42

186 singlet∆E (eV): 6.37Osc. strength : 2.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 98a 0.7568 8.25
81a -6.2742 99a 0.8345 7.88
82a -6.2516 97a 0.6747 1.07
83a -6.1256 99a 0.8345 2.54
83a -6.1256 103a 1.1382 1.82
84a -5.9724 100a 0.9171 5.17
84a -5.9724 101a 0.9458 2
84a -5.9724 103a 1.1382 1.4
85a -5.8985 100a 0.9171 1.33
85a -5.8985 101a 0.9458 1.51

187 singlet∆E (eV): 6.38Osc. strength : 7.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 98a 0.7568 1.03
83a -6.1256 100a 0.9171 2.15
84a -5.9724 100a 0.9171 1.07
84a -5.9724 103a 1.1382 1.2
85a -5.8985 102a 1.0643 1.05
85a -5.8985 104a 1.1798 4.15
86a -5.8312 102a 1.0643 1.43
87a -5.6063 107a 1.4549 3.02
87a -5.6063 108a 1.5212 1.98
91a -4.7322 111a 1.8137 1.98

188 singlet∆E (eV): 6.38Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 97a 0.6747 3.17
82a -6.2516 96a 0.5737 1.24
84a -5.9724 100a 0.9171 3.1
84a -5.9724 101a 0.9458 1.96
84a -5.9724 102a 1.0643 1.13
85a -5.8985 102a 1.0643 1.65
85a -5.8985 103a 1.1382 2.2
85a -5.8985 104a 1.1798 6.92
86a -5.8312 102a 1.0643 1.27
86a -5.8312 104a 1.1798 1.55

189 singlet∆E (eV): 6.39Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 97a 0.6747 2.67
85a -5.8985 104a 1.1798 4.48
85a -5.8985 105a 1.2527 1.02
86a -5.8312 102a 1.0643 2.45
86a -5.8312 103a 1.1382 1.32
86a -5.8312 104a 1.1798 4.62
87a -5.6063 106a 1.3308 1.37
87a -5.6063 107a 1.4549 2.34
88a -5.4697 108a 1.5212 2.14
89a -5.2759 111a 1.8137 2.46

190 singlet∆E (eV): 6.39Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 98a 0.7568 1.45
82a -6.2516 99a 0.8345 9.98
82a -6.2516 100a 0.9171 1.94
83a -6.1256 99a 0.8345 1.08
84a -5.9724 100a 0.9171 5.35
84a -5.9724 101a 0.9458 3.38
84a -5.9724 103a 1.1382 2.63
84a -5.9724 104a 1.1798 2.23
85a -5.8985 104a 1.1798 2.88
85a -5.8985 105a 1.2527 2.48

191 singlet∆E (eV): 6.39Osc. strength : 3.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 98a 0.7568 1.1
81a -6.2742 102a 1.0643 3.08
81a -6.2742 105a 1.2527 1.01
82a -6.2516 99a 0.8345 4.44
83a -6.1256 100a 0.9171 2.79
83a -6.1256 109a 1.5878 1.02
84a -5.9724 102a 1.0643 2.74
85a -5.8985 101a 0.9458 1.72
85a -5.8985 104a 1.1798 1.18
86a -5.8312 102a 1.0643 6.79

192 singlet∆E (eV): 6.40Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 98a 0.7568 9.98
81a -6.2742 99a 0.8345 3.5
81a -6.2742 101a 0.9458 1.13
82a -6.2516 98a 0.7568 2.81
83a -6.1256 100a 0.9171 2.58
83a -6.1256 101a 0.9458 2.26
84a -5.9724 103a 1.1382 4.42
85a -5.8985 105a 1.2527 1.4
87a -5.6063 108a 1.5212 2.16
88a -5.4697 106a 1.3308 2.14

193 singlet∆E (eV): 6.41Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 98a 0.7568 1.24
83a -6.1256 100a 0.9171 2.33
83a -6.1256 101a 0.9458 1.43
84a -5.9724 103a 1.1382 2.39
85a -5.8985 102a 1.0643 1.18
85a -5.8985 103a 1.1382 3
85a -5.8985 105a 1.2527 1.13
85a -5.8985 107a 1.4549 1.21
86a -5.8312 102a 1.0643 3.18
86a -5.8312 104a 1.1798 2.38

194 singlet∆E (eV): 6.42Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 98a 0.7568 1.22
82a -6.2516 96a 0.5737 1.3
83a -6.1256 100a 0.9171 1.61
84a -5.9724 99a 0.8345 1.93
84a -5.9724 101a 0.9458 5.76
84a -5.9724 102a 1.0643 4.17
85a -5.8985 101a 0.9458 3.09
85a -5.8985 103a 1.1382 13.75
85a -5.8985 104a 1.1798 2.64
85a -5.8985 105a 1.2527 1.49

195 singlet∆E (eV): 6.43Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 98a 0.7568 1.84
82a -6.2516 99a 0.8345 1.65
83a -6.1256 99a 0.8345 1.49
83a -6.1256 101a 0.9458 2.39
84a -5.9724 100a 0.9171 3
84a -5.9724 101a 0.9458 1.78
84a -5.9724 103a 1.1382 5.17
85a -5.8985 103a 1.1382 4.75
86a -5.8312 104a 1.1798 2.57
86a -5.8312 105a 1.2527 5.82

196 singlet∆E (eV): 6.44Osc. strength : 5.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 97a 0.6747 4.39
81a -6.2742 102a 1.0643 1.4
82a -6.2516 97a 0.6747 1.03
83a -6.1256 97a 0.6747 1.63
83a -6.1256 99a 0.8345 1.93
83a -6.1256 100a 0.9171 5.1
83a -6.1256 101a 0.9458 2.3
84a -5.9724 96a 0.5737 1.06
84a -5.9724 100a 0.9171 1.05
84a -5.9724 101a 0.9458 1.83

197 singlet∆E (eV): 6.44Osc. strength : 3.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 98a 0.7568 10.02
81a -6.2742 99a 0.8345 3.24
82a -6.2516 98a 0.7568 1.9
82a -6.2516 99a 0.8345 6.52
82a -6.2516 102a 1.0643 1.21
82a -6.2516 103a 1.1382 1.13
83a -6.1256 100a 0.9171 3.69
83a -6.1256 103a 1.1382 1.02
84a -5.9724 99a 0.8345 1.4
84a -5.9724 103a 1.1382 3.43

198 singlet∆E (eV): 6.45Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.2516 100a 0.9171 2.07
83a -6.1256 99a 0.8345 1.19
84a -5.9724 103a 1.1382 10.63
84a -5.9724 104a 1.1798 1.93
84a -5.9724 105a 1.2527 1.02
84a -5.9724 106a 1.3308 1.13
86a -5.8312 103a 1.1382 2.04
86a -5.8312 104a 1.1798 1.89
86a -5.8312 105a 1.2527 3.33
86a -5.8312 106a 1.3308 6.86

199 singlet∆E (eV): 6.45Osc. strength : 4.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.2516 97a 0.6747 1.48
82a -6.2516 103a 1.1382 1.14
83a -6.1256 100a 0.9171 1.81
84a -5.9724 103a 1.1382 4.63
84a -5.9724 104a 1.1798 2.6
85a -5.8985 103a 1.1382 1
86a -5.8312 105a 1.2527 2.48
86a -5.8312 106a 1.3308 1.59
86a -5.8312 107a 1.4549 1.7
87a -5.6063 106a 1.3308 2.76

200 singlet∆E (eV): 6.46Osc. strength : 3.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.2742 100a 0.9171 2.14
83a -6.1256 100a 0.9171 4.31
85a -5.8985 103a 1.1382 8.73
85a -5.8985 106a 1.3308 1.17
86a -5.8312 106a 1.3308 4.59
88a -5.4697 111a 1.8137 1.26
89a -5.2759 109a 1.5878 1.01
89a -5.2759 111a 1.8137 1.53
90a -4.7445 115a 2.2781 11
90a -4.7445 117a 2.3999 3.17

Final results

Total Energy -1850.06815744 Eh
Final Single Point Energy -1849.98181391
CPCM Dielectric -0.87213125 Eh
Nuclear Repulsion 2288.15854718 Eh

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