GENERAL INFO

Title: /Principal_dataset/3l 3l-f-anion_methanol__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328648
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C14H8N6O4S2
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 1.749287
S2 C19 1.748215
C3 H34 1.104625
C3 C11 1.421511
C3 O33 1.228480
N4 H26 1.008158
N4 C22 1.370309
N4 H27 1.022309
N5 C16 1.364421
N5 H29 1.008225
N5 H28 1.027785
O6 C25 1.280344
O7 C15 1.283532
C8 H30 1.099669
C8 C14 1.512886
C8 C24 1.514497
C8 C12 1.490319
C9 C10 1.400391
C9 C11 1.373810
C9 H31 1.080031
C10 H32 1.078331
C10 C12 1.376222
C11 O13 1.369806
C12 O13 1.337105
C14 C15 1.419339
C14 C16 1.393111
C15 N17 1.357636
C16 N18 1.343925
N17 C19 1.338217
N18 C19 1.342582
N20 C21 1.343676
N20 C22 1.341793
C21 N23 1.337048
C22 C24 1.395535
N23 C25 1.358406
C24 C25 1.420366

Solvation input

CPCM Dielectric -0.86838958Eh

Parameters:
Epsilon 32.6130
Refrac 1.3288
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1963.31193451 Eh
Nuclear Repulsion 2557.10820174 Eh
Electronic Energy -4520.42013625 Eh
One Electron Energy -7872.80679646 Eh
Two Electron Energy 3352.38666021 Eh
Potential Energy -3919.11829097 Eh
Kinetic Energy 1955.80635645 Eh
Virial Ratio 2.00383759

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 3.98225 -0.91706 3.06519
y -0.63459 0.94968 0.31509
z 7.11434 0.30939 7.42373
μ [Debye] 20.43050

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 -72.151407 0.00 0 0.0000
1 singlet -72.063099 2.40 19381 515.964 2.01E-03 -1.76E-01 5.40E-02 4.79E-03 1.85E-01
2 singlet -72.049407 2.78 22386 446.707 2.03E-02 3.40E-02 1.44E-01 5.26E-01 5.47E-01
3 singlet -72.047714 2.82 22758 439.415 6.46E-04 -1.75E-02 -2.84E-02 -9.07E-02 9.67E-02
4 singlet -72.045176 2.89 23315 428.915 3.07E-03 -4.43E-02 6.28E-02 1.93E-01 2.08E-01
5 singlet -72.025670 3.42 27596 362.375 6.16E-03 1.34E-01 -6.55E-02 -2.25E-01 2.71E-01
6 singlet -72.015847 3.69 29752 336.118 1.56E-03 2.40E-02 5.79E-02 1.15E-01 1.31E-01
7 singlet -72.012402 3.78 30508 327.787 4.11E-04 -3.24E-02 -1.45E-02 -5.64E-02 6.66E-02
8 singlet -72.006007 3.96 31911 313.371 1.91E-03 3.58E-02 6.92E-02 1.16E-01 1.40E-01
9 singlet -72.003896 4.01 32375 308.886 2.53E-02 4.57E-01 -1.67E-01 -1.43E-01 5.07E-01
10 singlet -72.002170 4.06 32754 305.313 2.54E-01 1.30E-01 -5.17E-01 -1.50 1.59
11 singlet -72.000156 4.12 33196 301.247 9.27E-03 -6.71E-02 5.53E-02 2.90E-01 3.03E-01
12 singlet -71.998967 4.15 33456 298.899 8.07E-02 -2.16E-01 8.62E-02 -8.60E-01 8.91E-01
13 singlet -71.996978 4.20 33893 295.048 3.88E-02 1.44E-01 5.74E-01 -1.61E-01 6.14E-01
14 singlet -71.996281 4.22 34046 293.723 5.71E-02 1.02E-02 4.07E-01 6.21E-01 7.43E-01
15 singlet -71.996215 4.22 34061 293.598 3.15E-02 2.38E-01 4.80E-01 -1.30E-01 5.51E-01
16 singlet -71.995048 4.25 34317 291.407 3.86E-03 -1.68E-01 2.78E-02 8.85E-02 1.92E-01
17 singlet -71.994829 4.26 34365 291.000 8.05E-03 -2.57E-01 -2.20E-02 1.02E-01 2.77E-01
18 singlet -71.993527 4.30 34650 288.599 1.69E-01 1.30E-02 4.11E-01 1.19 1.26
19 singlet -71.991622 4.35 35069 285.158 7.33E-01 2.35 -7.17E-01 -9.15E-01 2.62
20 singlet -71.989543 4.40 35525 281.496 1.47E-02 3.36E-01 2.25E-02 1.50E-01 3.69E-01
21 singlet -71.987588 4.46 35954 278.137 4.64E-03 -7.32E-03 1.79E-01 -1.00E-01 2.06E-01
22 singlet -71.984995 4.53 36523 273.802 3.24E-02 -5.02E-01 1.46E-01 1.34E-01 5.40E-01
23 singlet -71.983389 4.57 36876 271.185 1.91E-02 -6.95E-02 2.66E-02 4.06E-01 4.13E-01
24 singlet -71.982528 4.60 37065 269.802 1.56E-01 2.17E-01 8.75E-02 1.15 1.17
25 singlet -71.982325 4.60 37109 269.479 5.93E-02 -9.61E-02 -7.73E-02 -7.15E-01 7.25E-01
26 singlet -71.980870 4.64 37428 267.179 1.47E-02 1.01E-01 8.14E-03 3.45E-01 3.59E-01
27 singlet -71.979481 4.68 37733 265.021 2.71E-02 -1.70E-01 -4.52E-01 -6.12E-02 4.87E-01
28 singlet -71.979177 4.69 37800 264.554 1.16E-02 -6.92E-02 -2.69E-01 -1.56E-01 3.18E-01
29 singlet -71.977972 4.72 38064 262.715 1.74E-02 -1.92E-01 -1.30E-01 3.10E-01 3.88E-01
30 singlet -71.975387 4.79 38632 258.858 3.96E-02 -2.57E-02 -5.66E-01 1.24E-01 5.81E-01
31 singlet -71.974523 4.81 38821 257.592 4.83E-03 4.99E-02 7.82E-02 -1.79E-01 2.02E-01
32 singlet -71.973838 4.83 38972 256.599 3.08E-02 1.63E-01 4.39E-01 2.00E-01 5.10E-01
33 singlet -71.972865 4.86 39185 255.201 2.36E-01 3.42E-01 -6.41E-01 -1.20 1.40
34 singlet -71.972473 4.87 39271 254.642 3.19E-03 -9.46E-02 -4.08E-02 1.27E-01 1.63E-01
35 singlet -71.971817 4.89 39415 253.711 5.86E-02 4.29E-01 -3.16E-01 -4.53E-01 7.00E-01
36 singlet -71.971609 4.89 39461 253.418 7.46E-03 2.04E-01 1.08E-01 9.41E-02 2.49E-01
37 singlet -71.971210 4.90 39549 252.856 3.47E-03 1.55E-01 9.33E-03 6.94E-02 1.70E-01
38 singlet -71.971107 4.91 39571 252.713 1.19E-02 -3.10E-01 -4.27E-02 4.20E-02 3.15E-01
39 singlet -71.970357 4.93 39736 251.665 5.11E-02 -5.37E-01 3.10E-01 1.95E-01 6.50E-01
40 singlet -71.970157 4.93 39780 251.388 2.04E-03 1.01E-01 6.35E-02 5.19E-02 1.30E-01
41 singlet -71.969837 4.94 39850 250.945 1.56E-03 -1.95E-02 -1.57E-02 1.10E-01 1.13E-01
42 singlet -71.969044 4.96 40024 249.853 4.19E-03 1.63E-01 -3.20E-04 -8.86E-02 1.85E-01
43 singlet -71.968083 4.99 40235 248.543 2.12E-02 3.60E-01 -1.34E-01 -1.62E-01 4.17E-01
44 singlet -71.967528 5.00 40357 247.793 2.37E-03 -3.56E-03 -1.37E-01 2.16E-02 1.39E-01
45 singlet -71.967276 5.01 40412 247.454 2.70E-03 5.85E-02 1.35E-01 1.71E-02 1.48E-01
46 singlet -71.966222 5.04 40643 246.046 3.34E-02 -5.01E-01 5.77E-02 1.26E-01 5.20E-01
47 singlet -71.964656 5.08 40987 243.983 4.85E-03 -5.64E-02 -9.56E-02 -1.63E-01 1.97E-01
48 singlet -71.963577 5.11 41224 242.581 9.28E-02 7.94E-01 -3.31E-01 -2.90E-02 8.61E-01
49 singlet -71.962501 5.14 41460 241.200 2.06E-02 -1.77E-01 6.47E-02 3.58E-01 4.04E-01
50 singlet -71.962305 5.15 41503 240.949 1.74E-03 1.05E-01 -3.63E-02 3.74E-02 1.17E-01
51 singlet -71.960584 5.19 41881 238.776 3.13E-02 6.28E-02 -8.05E-02 4.86E-01 4.96E-01
52 singlet -71.960256 5.20 41953 238.366 3.54E-03 1.42E-01 -3.14E-02 8.07E-02 1.66E-01
53 singlet -71.959852 5.21 42041 237.864 2.98E-02 3.98E-01 -1.73E-02 -2.73E-01 4.83E-01
54 singlet -71.958925 5.24 42245 236.718 3.54E-03 -1.33E-01 8.30E-02 5.29E-02 1.66E-01
55 singlet -71.958516 5.25 42335 236.216 7.65E-03 2.32E-01 -5.64E-02 -4.91E-02 2.43E-01
56 singlet -71.958224 5.26 42399 235.859 9.37E-03 -2.57E-01 7.28E-02 3.11E-02 2.69E-01
57 singlet -71.957999 5.26 42448 235.585 1.05E-03 -7.96E-03 3.82E-02 -8.17E-02 9.06E-02
58 singlet -71.957570 5.27 42542 235.064 1.94E-02 1.40E-01 6.42E-02 3.55E-01 3.87E-01
59 singlet -71.957024 5.29 42662 234.403 4.21E-04 2.69E-02 -4.89E-02 -1.14E-02 5.70E-02
60 singlet -71.956655 5.30 42743 233.960 2.85E-02 -3.82E-01 2.35E-01 1.33E-01 4.69E-01
61 singlet -71.956329 5.31 42815 233.568 7.69E-03 4.81E-02 -2.12E-02 2.37E-01 2.43E-01
62 singlet -71.955481 5.33 43001 232.557 1.01E-03 -6.10E-02 4.84E-02 4.13E-02 8.82E-02
63 singlet -71.955002 5.34 43106 231.990 2.03E-03 -8.19E-02 6.20E-02 7.06E-02 1.24E-01
64 singlet -71.954367 5.36 43245 231.243 5.15E-04 4.13E-02 -4.62E-02 8.56E-03 6.26E-02
65 singlet -71.954103 5.37 43303 230.933 3.87E-03 1.39E-01 -3.17E-02 -9.53E-02 1.71E-01
66 singlet -71.953329 5.39 43473 230.030 1.40E-03 5.41E-02 8.77E-02 1.06E-03 1.03E-01
67 singlet -71.952739 5.41 43602 229.348 6.05E-03 1.43E-01 -7.46E-02 -1.39E-01 2.13E-01
68 singlet -71.952685 5.41 43614 229.285 1.17E-02 1.43E-01 2.58E-01 3.73E-02 2.98E-01
69 singlet -71.951701 5.43 43830 228.156 4.53E-03 1.60E-01 -8.80E-02 2.06E-02 1.84E-01
70 singlet -71.951515 5.44 43871 227.944 1.12E-02 7.04E-02 -2.75E-01 5.84E-02 2.90E-01
71 singlet -71.951334 5.44 43911 227.736 3.36E-03 1.29E-01 -6.77E-02 -6.08E-02 1.58E-01
72 singlet -71.950772 5.46 44034 227.099 6.56E-03 4.52E-02 1.81E-01 -1.18E-01 2.21E-01
73 singlet -71.950401 5.47 44116 226.680 3.96E-03 1.27E-01 4.56E-02 1.06E-01 1.71E-01
74 singlet -71.950323 5.47 44133 226.592 1.03E-02 -1.95E-01 1.97E-01 -1.10E-02 2.77E-01
75 singlet -71.949786 5.49 44250 225.989 2.94E-03 -1.47E-01 7.02E-03 -3.31E-03 1.48E-01
76 singlet -71.949614 5.49 44288 225.795 1.07E-02 -1.49E-01 8.18E-02 2.25E-01 2.82E-01
77 singlet -71.949232 5.50 44372 225.369 5.60E-04 1.41E-02 -1.97E-02 -5.97E-02 6.44E-02
78 singlet -71.948840 5.51 44458 224.933 4.30E-03 1.07E-01 2.34E-02 -1.40E-01 1.78E-01
79 singlet -71.948104 5.53 44620 224.118 5.14E-03 -1.47E-01 -1.26E-01 -1.35E-02 1.94E-01
80 singlet -71.948054 5.53 44631 224.064 2.54E-03 3.29E-02 -1.14E-01 -6.81E-02 1.37E-01
81 singlet -71.947705 5.54 44707 223.680 5.09E-03 1.44E-01 1.91E-03 -1.29E-01 1.93E-01
82 singlet -71.947187 5.56 44821 223.112 2.82E-02 -2.68E-01 -2.99E-01 2.14E-01 4.55E-01
83 singlet -71.946465 5.58 44979 222.326 1.21E-02 2.93E-01 -1.94E-02 -4.69E-02 2.98E-01
84 singlet -71.945984 5.59 45085 221.806 1.89E-02 -1.53E-01 -3.10E-01 1.35E-01 3.72E-01
85 singlet -71.945544 5.60 45182 221.332 8.16E-03 1.84E-01 -1.28E-01 -9.48E-02 2.43E-01
86 singlet -71.945187 5.61 45260 220.949 1.15E-02 -1.16E-01 -2.21E-01 -1.47E-01 2.90E-01
87 singlet -71.944914 5.62 45320 220.657 1.10E-03 8.47E-02 1.94E-03 -2.96E-02 8.97E-02
88 singlet -71.944794 5.62 45346 220.529 1.93E-03 -1.10E-01 -3.73E-02 2.00E-02 1.18E-01
89 singlet -71.943955 5.64 45530 219.636 1.18E-02 1.45E-01 -1.93E-01 1.64E-01 2.92E-01
90 singlet -71.943749 5.65 45576 219.418 2.26E-02 -3.84E-01 -1.25E-01 1.05E-02 4.04E-01
91 singlet -71.943165 5.67 45704 218.803 4.04E-02 4.56E-01 2.84E-01 -4.11E-02 5.39E-01
92 singlet -71.942502 5.68 45849 218.108 1.11E-02 5.39E-02 1.79E-01 2.12E-01 2.83E-01
93 singlet -71.941791 5.70 46005 217.369 1.87E-03 6.04E-02 -4.74E-02 8.65E-02 1.15E-01
94 singlet -71.941291 5.72 46115 216.852 5.34E-03 -6.19E-02 1.61E-01 9.05E-02 1.95E-01
95 singlet -71.941070 5.72 46163 216.624 1.51E-02 -3.09E-01 1.04E-01 3.53E-02 3.28E-01
96 singlet -71.940534 5.74 46281 216.073 7.57E-03 1.19E-01 -1.23E-01 -1.55E-01 2.32E-01
97 singlet -71.939820 5.76 46438 215.344 8.94E-03 1.13E-01 7.48E-02 -2.11E-01 2.51E-01
98 singlet -71.939330 5.77 46545 214.847 7.90E-03 -1.27E-01 1.22E-01 1.57E-01 2.36E-01
99 singlet -71.938924 5.78 46634 214.436 2.24E-02 1.34E-01 3.44E-01 1.46E-01 3.98E-01
100 singlet -71.938330 5.80 46765 213.838 4.84E-03 -8.62E-02 1.60E-01 -2.81E-02 1.84E-01
101 singlet -71.938112 5.80 46813 213.620 2.02E-02 2.59E-01 -2.60E-01 -8.57E-02 3.77E-01
102 singlet -71.937456 5.82 46957 212.965 2.83E-03 -1.26E-01 4.43E-02 -4.44E-02 1.41E-01
103 singlet -71.937421 5.82 46964 212.930 5.96E-03 1.73E-01 8.53E-02 -6.59E-02 2.04E-01
104 singlet -71.937185 5.83 47016 212.695 5.05E-03 -1.27E-01 1.37E-01 -1.25E-02 1.88E-01
105 singlet -71.936881 5.84 47083 212.394 1.72E-02 9.17E-02 1.05E-01 -3.18E-01 3.47E-01
106 singlet -71.936529 5.85 47160 212.046 6.38E-02 5.54E-01 2.99E-01 -2.20E-01 6.67E-01
107 singlet -71.936424 5.85 47183 211.942 1.42E-02 -7.42E-03 1.76E-01 2.60E-01 3.15E-01
108 singlet -71.935580 5.87 47368 211.114 1.79E-02 1.00E-01 -4.38E-02 -3.35E-01 3.52E-01
109 singlet -71.935122 5.89 47469 210.667 5.07E-03 -1.39E-01 9.45E-03 1.25E-01 1.87E-01
110 singlet -71.935064 5.89 47482 210.610 5.00E-02 5.81E-01 8.45E-02 4.85E-02 5.89E-01
111 singlet -71.934402 5.90 47627 209.967 6.19E-02 6.15E-01 -2.11E-01 6.83E-02 6.54E-01
112 singlet -71.934292 5.91 47651 209.861 2.90E-02 -4.16E-01 1.24E-01 1.09E-01 4.48E-01
113 singlet -71.934103 5.91 47693 209.678 1.60E-02 -3.58E-03 -1.23E-01 -3.09E-01 3.32E-01
114 singlet -71.933866 5.92 47744 209.451 5.20E-03 1.66E-01 -8.49E-02 -3.22E-02 1.89E-01
115 singlet -71.933681 5.92 47785 209.273 3.18E-02 4.59E-01 9.44E-02 -2.76E-03 4.68E-01
116 singlet -71.933160 5.94 47899 208.773 8.48E-02 7.21E-01 1.12E-01 -2.24E-01 7.63E-01
117 singlet -71.932990 5.94 47937 208.610 9.59E-03 2.34E-01 9.96E-02 -3.16E-02 2.56E-01
118 singlet -71.932413 5.96 48063 208.061 2.31E-03 1.12E-01 -5.09E-02 2.59E-02 1.25E-01
119 singlet -71.932102 5.97 48132 207.765 3.10E-02 -3.95E-01 1.13E-01 2.07E-01 4.60E-01
120 singlet -71.931959 5.97 48163 207.630 3.57E-02 4.56E-01 -1.75E-01 -7.04E-02 4.94E-01
121 singlet -71.931730 5.98 48213 207.414 3.73E-02 1.00E-01 -4.60E-01 -1.80E-01 5.04E-01
122 singlet -71.931208 5.99 48328 206.922 8.94E-04 4.58E-02 -5.35E-02 3.35E-02 7.80E-02
123 singlet -71.930891 6.00 48398 206.624 6.08E-03 1.37E-01 -1.27E-01 7.93E-02 2.03E-01
124 singlet -71.930629 6.01 48455 206.379 8.27E-03 -5.16E-02 2.29E-01 -2.77E-02 2.37E-01
125 singlet -71.930452 6.01 48494 206.214 6.74E-03 -4.39E-02 -1.68E-02 2.08E-01 2.13E-01
126 singlet -71.930253 6.02 48538 206.028 2.19E-03 9.40E-02 7.74E-02 -5.76E-03 1.21E-01
127 singlet -71.929990 6.02 48595 205.784 1.36E-02 -6.28E-03 -3.89E-03 -3.04E-01 3.04E-01
128 singlet -71.929905 6.03 48614 205.704 7.35E-03 -1.24E-02 -9.92E-02 -1.99E-01 2.23E-01
129 singlet -71.929471 6.04 48709 205.303 1.78E-02 2.69E-01 2.12E-01 -5.49E-02 3.47E-01
130 singlet -71.929399 6.04 48725 205.236 2.62E-02 3.63E-01 4.50E-02 -2.07E-01 4.21E-01
131 singlet -71.928724 6.06 48873 204.613 1.75E-03 -7.05E-02 -4.56E-02 -6.88E-02 1.08E-01
132 singlet -71.928333 6.07 48959 204.255 1.88E-04 3.14E-02 -1.35E-02 9.79E-03 3.56E-02
133 singlet -71.928145 6.08 49000 204.083 8.18E-03 -2.13E-01 7.86E-02 -5.74E-02 2.34E-01
134 singlet -71.927889 6.08 49056 203.850 8.59E-03 -1.53E-01 1.73E-01 -6.19E-02 2.40E-01
135 singlet -71.927317 6.10 49182 203.329 5.44E-03 7.19E-02 -1.09E-02 -1.76E-01 1.90E-01
136 singlet -71.926845 6.11 49285 202.902 2.05E-02 -4.53E-02 3.64E-01 5.49E-02 3.70E-01
137 singlet -71.926291 6.13 49407 202.402 2.85E-02 9.03E-02 3.40E-01 -2.57E-01 4.36E-01
138 singlet -71.925826 6.14 49509 201.985 3.35E-02 -8.93E-02 3.34E-01 -3.20E-01 4.72E-01
139 singlet -71.925578 6.15 49563 201.764 7.39E-03 1.06E-01 1.15E-02 1.94E-01 2.21E-01
140 singlet -71.925385 6.15 49606 201.591 1.98E-02 2.39E-01 1.93E-01 1.92E-01 3.63E-01
141 singlet -71.924940 6.16 49704 201.195 9.09E-03 1.64E-01 -1.17E-01 -1.38E-01 2.45E-01
142 singlet -71.924810 6.17 49732 201.079 1.45E-02 2.72E-01 1.28E-02 1.49E-01 3.10E-01
143 singlet -71.924216 6.18 49862 200.554 3.76E-02 3.77E-01 3.20E-01 5.94E-02 4.98E-01
144 singlet -71.924173 6.18 49872 200.516 2.92E-02 1.21E-01 4.20E-01 -3.28E-02 4.39E-01
145 singlet -71.923776 6.19 49959 200.166 2.63E-02 -3.50E-01 -2.19E-01 5.19E-02 4.17E-01
146 singlet -71.923587 6.20 50000 200.000 3.60E-02 -3.83E-01 -2.94E-01 -6.17E-02 4.87E-01
147 singlet -71.923438 6.20 50033 199.869 9.16E-03 -9.24E-02 -1.97E-01 -1.12E-01 2.45E-01
148 singlet -71.923277 6.21 50069 199.728 1.37E-02 -1.61E-01 7.05E-02 2.43E-01 3.00E-01
149 singlet -71.922958 6.22 50139 199.449 1.39E-02 -1.05E-02 2.60E-01 1.53E-01 3.03E-01
150 singlet -71.922768 6.22 50180 199.283 1.64E-02 3.20E-01 6.89E-02 2.10E-02 3.28E-01
151 singlet -71.921948 6.24 50360 198.572 8.89E-03 1.24E-01 2.05E-01 1.95E-02 2.41E-01
152 singlet -71.921829 6.25 50386 198.468 2.80E-02 1.51E-01 3.99E-01 2.92E-03 4.27E-01
153 singlet -71.921674 6.25 50420 198.334 2.90E-03 -5.78E-02 1.21E-01 -3.03E-02 1.37E-01
154 singlet -71.921125 6.27 50541 197.862 7.08E-03 -2.29E-03 2.11E-01 -3.81E-02 2.14E-01
155 singlet -71.920862 6.27 50599 197.636 2.66E-02 -1.11E-01 -3.96E-01 5.97E-02 4.16E-01
156 singlet -71.920473 6.28 50684 197.304 2.41E-02 -2.71E-01 -1.87E-01 2.18E-01 3.96E-01
157 singlet -71.920115 6.29 50763 196.998 4.62E-02 -1.78E-01 4.75E-01 2.06E-01 5.47E-01
158 singlet -71.919991 6.30 50790 196.893 1.39E-03 -6.10E-02 3.54E-03 -7.27E-02 9.49E-02
159 singlet -71.919684 6.31 50857 196.632 4.84E-03 7.50E-04 -1.73E-01 3.43E-02 1.77E-01
160 singlet -71.919620 6.31 50871 196.577 1.78E-02 3.31E-01 5.89E-02 4.34E-02 3.39E-01
161 singlet -71.919228 6.32 50957 196.245 3.86E-02 7.08E-02 -4.85E-01 9.47E-02 4.99E-01
162 singlet -71.919027 6.32 51001 196.076 1.22E-02 -1.27E-01 2.18E-01 1.24E-01 2.81E-01
163 singlet -71.918820 6.33 51047 195.901 6.34E-02 -2.99E-01 5.61E-01 6.52E-02 6.39E-01
164 singlet -71.918640 6.33 51086 195.750 2.36E-02 -1.66E-01 -3.53E-01 1.04E-02 3.90E-01
165 singlet -71.918507 6.34 51115 195.638 1.50E-03 8.86E-02 -2.40E-02 -3.56E-02 9.84E-02
166 singlet -71.918011 6.35 51224 195.222 3.29E-03 7.90E-02 1.03E-01 6.46E-02 1.45E-01
167 singlet -71.917733 6.36 51285 194.989 2.43E-02 7.80E-02 3.24E-01 2.13E-01 3.95E-01
168 singlet -71.917693 6.36 51294 194.956 9.13E-03 2.32E-01 -5.24E-02 4.49E-02 2.42E-01
169 singlet -71.917356 6.37 51368 194.676 4.08E-03 1.51E-01 3.72E-02 4.35E-02 1.61E-01
170 singlet -71.917137 6.37 51416 194.493 4.44E-02 -3.53E-02 -5.24E-01 -8.99E-02 5.33E-01
171 singlet -71.916873 6.38 51474 194.274 8.12E-02 -1.56E-01 -7.03E-01 7.21E-03 7.20E-01
172 singlet -71.916602 6.39 51533 194.051 1.31E-02 -6.73E-02 1.93E-01 2.04E-01 2.89E-01
173 singlet -71.916371 6.40 51584 193.860 1.03E-02 -2.38E-01 -9.10E-02 -3.11E-02 2.57E-01
174 singlet -71.916047 6.40 51655 193.593 2.05E-03 -5.83E-02 9.18E-02 3.55E-02 1.14E-01
175 singlet -71.915688 6.41 51734 193.298 5.13E-02 5.85E-02 5.55E-01 -1.23E-01 5.71E-01
176 singlet -71.915249 6.43 51830 192.939 1.63E-02 5.58E-02 3.16E-01 1.51E-02 3.21E-01
177 singlet -71.914944 6.43 51897 192.690 1.63E-02 -8.67E-02 -3.94E-02 3.07E-01 3.22E-01
178 singlet -71.914879 6.44 51912 192.637 3.03E-02 -7.32E-03 -4.31E-01 -7.72E-02 4.38E-01
179 singlet -71.914642 6.44 51964 192.444 1.57E-02 -7.27E-02 -2.11E-01 -2.23E-01 3.16E-01
180 singlet -71.914371 6.45 52023 192.224 2.58E-03 -1.01E-01 2.84E-02 -7.19E-02 1.27E-01
181 singlet -71.913878 6.46 52131 191.825 1.22E-02 -2.70E-01 -6.71E-02 -1.58E-02 2.78E-01
182 singlet -71.913822 6.46 52144 191.780 2.22E-02 -1.22E-01 3.08E-01 -1.73E-01 3.74E-01
183 singlet -71.913611 6.47 52190 191.610 2.22E-03 6.19E-02 5.59E-03 -1.00E-01 1.18E-01
184 singlet -71.913345 6.48 52248 191.396 6.37E-03 -1.42E-01 1.37E-01 3.18E-02 2.00E-01
185 singlet -71.913092 6.48 52304 191.192 1.51E-02 2.37E-01 1.74E-01 9.33E-02 3.08E-01
186 singlet -71.912980 6.49 52328 191.103 2.31E-02 5.45E-02 3.76E-01 -3.17E-02 3.81E-01
187 singlet -71.912875 6.49 52352 191.018 1.83E-02 2.82E-01 -4.66E-03 -1.88E-01 3.39E-01
188 singlet -71.912255 6.51 52488 190.523 3.59E-02 1.27E-01 4.54E-01 -5.23E-02 4.74E-01
189 singlet -71.912125 6.51 52516 190.420 3.37E-02 -2.90E-01 -2.25E-01 -2.76E-01 4.59E-01
190 singlet -71.912028 6.51 52537 190.342 1.18E-02 -8.82E-02 1.71E-02 2.57E-01 2.72E-01
191 singlet -71.911731 6.52 52603 190.107 1.89E-02 -3.20E-01 -5.92E-02 1.11E-01 3.44E-01
192 singlet -71.911624 6.52 52626 190.022 6.16E-04 2.03E-02 4.31E-02 3.97E-02 6.20E-02
193 singlet -71.911100 6.54 52741 189.607 2.76E-03 -6.95E-02 -1.11E-01 -1.64E-03 1.31E-01
194 singlet -71.910729 6.55 52822 189.315 1.22E-02 -1.15E-01 1.48E-01 2.02E-01 2.76E-01
195 singlet -71.910671 6.55 52835 189.270 9.69E-04 -5.55E-03 -5.05E-02 -5.88E-02 7.77E-02
196 singlet -71.910412 6.56 52892 189.066 5.04E-03 -9.08E-02 1.48E-01 3.22E-02 1.77E-01
197 singlet -71.910265 6.56 52924 188.951 3.53E-02 -1.08E-01 4.55E-01 2.22E-02 4.68E-01
198 singlet -71.909961 6.57 52991 188.713 3.59E-02 1.97E-01 4.29E-01 7.11E-03 4.72E-01
199 singlet -71.909859 6.57 53013 188.634 4.12E-03 2.06E-03 1.47E-01 6.17E-02 1.60E-01
200 singlet -71.909596 6.58 53071 188.428 4.77E-03 -4.27E-02 -1.66E-01 4.34E-03 1.72E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 2.40Osc. strength : 2.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.4804 101a -1.4321 1.87
100a -4.4673 101a -1.4321 97.35

2 singlet∆E (eV): 2.78Osc. strength : 2.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7648 101a -1.4321 50.4
98a -4.7543 101a -1.4321 46.59

3 singlet∆E (eV): 2.82Osc. strength : 6.46E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -4.7420 101a -1.4321 98.97

4 singlet∆E (eV): 2.89Osc. strength : 3.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7648 101a -1.4321 47.43
98a -4.7543 101a -1.4321 52.2

5 singlet∆E (eV): 3.42Osc. strength : 6.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.4804 101a -1.4321 95.9
100a -4.4673 101a -1.4321 1.96

6 singlet∆E (eV): 3.69Osc. strength : 1.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -5.9217 101a -1.4321 1.36
95a -5.7768 101a -1.4321 96.12

7 singlet∆E (eV): 3.78Osc. strength : 4.11E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.0423 101a -1.4321 6.41
93a -5.9914 101a -1.4321 12.25
94a -5.9217 101a -1.4321 76.98
95a -5.7768 101a -1.4321 1.57
96a -5.4804 101a -1.4321 1.04

8 singlet∆E (eV): 3.96Osc. strength : 1.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -7.4614 101a -1.4321 1.11
92a -6.0423 101a -1.4321 12.14
93a -5.9914 101a -1.4321 79.73
94a -5.9217 101a -1.4321 5.23

9 singlet∆E (eV): 4.01Osc. strength : 2.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7648 103a 0.5448 5.02
98a -4.7543 103a 0.5448 3.75
100a -4.4673 102a 0.3087 82.17
100a -4.4673 104a 0.6578 4.39

10 singlet∆E (eV): 4.06Osc. strength : 2.54E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -7.4614 101a -1.4321 2.33
88a -6.7717 101a -1.4321 3.59
90a -6.2869 101a -1.4321 6.05
91a -6.2314 101a -1.4321 3.87
92a -6.0423 101a -1.4321 62.26
93a -5.9914 101a -1.4321 5.63
94a -5.9217 101a -1.4321 11.96

11 singlet∆E (eV): 4.12Osc. strength : 9.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -7.4614 101a -1.4321 71.3
86a -7.4201 101a -1.4321 16.27
87a -7.3521 101a -1.4321 3.71
92a -6.0423 101a -1.4321 4.31

12 singlet∆E (eV): 4.15Osc. strength : 8.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7648 102a 0.3087 19.6
97a -4.7648 104a 0.6578 1.84
98a -4.7543 102a 0.3087 15.2
98a -4.7543 104a 0.6578 1.29
100a -4.4673 103a 0.5448 50.71
100a -4.4673 104a 0.6578 1.81
100a -4.4673 107a 0.9147 1.37

13 singlet∆E (eV): 4.20Osc. strength : 3.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -4.7420 102a 0.3087 51.08
99a -4.7420 103a 0.5448 23.2
99a -4.7420 104a 0.6578 15.12
99a -4.7420 108a 0.9876 1.16
99a -4.7420 109a 0.9982 3.58
99a -4.7420 110a 1.0973 1.94

14 singlet∆E (eV): 4.22Osc. strength : 5.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.2314 101a -1.4321 84.67
92a -6.0423 101a -1.4321 2.76
97a -4.7648 102a 0.3087 1.73
97a -4.7648 103a 0.5448 1.55
98a -4.7543 102a 0.3087 2.58
98a -4.7543 103a 0.5448 2.38

15 singlet∆E (eV): 4.22Osc. strength : 3.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.2314 101a -1.4321 9.25
97a -4.7648 102a 0.3087 16.08
97a -4.7648 103a 0.5448 14.6
97a -4.7648 105a 0.7045 1.14
97a -4.7648 106a 0.7765 1.38
97a -4.7648 107a 0.9147 1.56
97a -4.7648 108a 0.9876 1.22
98a -4.7543 102a 0.3087 23.43
98a -4.7543 103a 0.5448 19.12
98a -4.7543 105a 0.7045 2.35

16 singlet∆E (eV): 4.25Osc. strength : 3.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7648 105a 0.7045 18.18
97a -4.7648 106a 0.7765 7.1
97a -4.7648 107a 0.9147 7.21
97a -4.7648 110a 1.0973 4
97a -4.7648 111a 1.1665 2.39
98a -4.7543 103a 0.5448 1.01
98a -4.7543 105a 0.7045 24.8
98a -4.7543 106a 0.7765 8.18
98a -4.7543 107a 0.9147 8.14
98a -4.7543 110a 1.0973 4.93

17 singlet∆E (eV): 4.26Osc. strength : 8.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7648 105a 0.7045 1.56
98a -4.7543 105a 0.7045 1.36
99a -4.7420 105a 0.7045 39.98
99a -4.7420 106a 0.7765 13.12
99a -4.7420 107a 0.9147 13.52
99a -4.7420 108a 0.9876 8.98
99a -4.7420 110a 1.0973 8.7
99a -4.7420 111a 1.1665 3.83
99a -4.7420 113a 1.2894 1.04
100a -4.4673 105a 0.7045 1.24

18 singlet∆E (eV): 4.30Osc. strength : 1.69E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.7717 101a -1.4321 5.97
90a -6.2869 101a -1.4321 87.35
92a -6.0423 101a -1.4321 1.53

19 singlet∆E (eV): 4.35Osc. strength : 7.33E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7648 107a 0.9147 1.7
98a -4.7543 107a 0.9147 2.55
98a -4.7543 110a 1.0973 1.11
100a -4.4673 103a 0.5448 2.15
100a -4.4673 105a 0.7045 69.03
100a -4.4673 106a 0.7765 13.33

20 singlet∆E (eV): 4.40Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.5143 101a -1.4321 96.48

21 singlet∆E (eV): 4.46Osc. strength : 4.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.4804 102a 0.3087 4.18
97a -4.7648 103a 0.5448 11.19
97a -4.7648 107a 0.9147 2.45
98a -4.7543 103a 0.5448 9.51
98a -4.7543 107a 0.9147 2.03
100a -4.4673 102a 0.3087 9.88
100a -4.4673 104a 0.6578 19.12
100a -4.4673 105a 0.7045 3.9
100a -4.4673 106a 0.7765 16.21
100a -4.4673 107a 0.9147 1.39

22 singlet∆E (eV): 4.53Osc. strength : 3.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7648 102a 0.3087 9.95
98a -4.7543 102a 0.3087 5.25
100a -4.4673 103a 0.5448 23.64
100a -4.4673 104a 0.6578 19.2
100a -4.4673 105a 0.7045 1.18
100a -4.4673 106a 0.7765 21.94
100a -4.4673 108a 0.9876 4.03
100a -4.4673 109a 0.9982 3.92
100a -4.4673 111a 1.1665 2.27

23 singlet∆E (eV): 4.57Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7648 102a 0.3087 21.96
97a -4.7648 108a 0.9876 1.14
97a -4.7648 109a 0.9982 1.13
98a -4.7543 102a 0.3087 19.89
98a -4.7543 108a 0.9876 1.33
100a -4.4673 103a 0.5448 11
100a -4.4673 104a 0.6578 13.03
100a -4.4673 105a 0.7045 8.08
100a -4.4673 106a 0.7765 12.95
100a -4.4673 107a 0.9147 1.37

24 singlet∆E (eV): 4.60Osc. strength : 1.56E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.7717 101a -1.4321 7.21
97a -4.7648 105a 0.7045 8.04
97a -4.7648 106a 0.7765 2.74
98a -4.7543 102a 0.3087 1.24
98a -4.7543 104a 0.6578 1.08
98a -4.7543 105a 0.7045 10.27
100a -4.4673 103a 0.5448 2.88
100a -4.4673 106a 0.7765 4.64
100a -4.4673 107a 0.9147 22.08
100a -4.4673 108a 0.9876 23.83

25 singlet∆E (eV): 4.60Osc. strength : 5.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.7717 101a -1.4321 2.16
97a -4.7648 103a 0.5448 7.91
97a -4.7648 105a 0.7045 2.07
97a -4.7648 106a 0.7765 3.76
98a -4.7543 103a 0.5448 6.17
98a -4.7543 105a 0.7045 2.37
98a -4.7543 106a 0.7765 1.37
100a -4.4673 104a 0.6578 5.49
100a -4.4673 105a 0.7045 3.41
100a -4.4673 106a 0.7765 18.4

26 singlet∆E (eV): 4.64Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7648 103a 0.5448 2.58
97a -4.7648 105a 0.7045 3.26
98a -4.7543 103a 0.5448 1.93
98a -4.7543 105a 0.7045 1.65
100a -4.4673 104a 0.6578 22.52
100a -4.4673 108a 0.9876 1.16
100a -4.4673 109a 0.9982 39.47
100a -4.4673 110a 1.0973 6.26
100a -4.4673 111a 1.1665 4.03
100a -4.4673 113a 1.2894 1.2

27 singlet∆E (eV): 4.68Osc. strength : 2.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -4.7420 102a 0.3087 38.62
99a -4.7420 103a 0.5448 15.11
99a -4.7420 104a 0.6578 8.69
99a -4.7420 107a 0.9147 2
99a -4.7420 108a 0.9876 6.48
99a -4.7420 109a 0.9982 12.42
99a -4.7420 110a 1.0973 3.96
99a -4.7420 112a 1.2716 2.05
99a -4.7420 116a 1.5181 1.32

28 singlet∆E (eV): 4.69Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7648 102a 0.3087 20.65
97a -4.7648 103a 0.5448 4.16
97a -4.7648 105a 0.7045 3.56
97a -4.7648 107a 0.9147 3.24
97a -4.7648 108a 0.9876 3.93
97a -4.7648 109a 0.9982 1.44
97a -4.7648 110a 1.0973 1.11
97a -4.7648 111a 1.1665 1.22
97a -4.7648 114a 1.3742 1.38
98a -4.7543 102a 0.3087 22.19

29 singlet∆E (eV): 4.72Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.7717 101a -1.4321 5.77
96a -5.4804 103a 0.5448 1.57
97a -4.7648 104a 0.6578 9.42
97a -4.7648 105a 0.7045 3.41
97a -4.7648 109a 0.9982 2.54
97a -4.7648 111a 1.1665 3.25
98a -4.7543 104a 0.6578 5.53
98a -4.7543 105a 0.7045 5.62
98a -4.7543 109a 0.9982 2.56
98a -4.7543 111a 1.1665 1.49

30 singlet∆E (eV): 4.79Osc. strength : 3.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.9914 105a 0.7045 1.4
97a -4.7648 103a 0.5448 4.38
97a -4.7648 105a 0.7045 2.8
97a -4.7648 106a 0.7765 4.85
97a -4.7648 108a 0.9876 6.49
97a -4.7648 109a 0.9982 2.4
97a -4.7648 111a 1.1665 1.14
98a -4.7543 103a 0.5448 6.45
98a -4.7543 105a 0.7045 1.99
98a -4.7543 106a 0.7765 5.21

31 singlet∆E (eV): 4.81Osc. strength : 4.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -4.7420 103a 0.5448 38.02
99a -4.7420 104a 0.6578 23.31
99a -4.7420 107a 0.9147 3.94
99a -4.7420 108a 0.9876 3.44
99a -4.7420 109a 0.9982 10.16
99a -4.7420 110a 1.0973 3.21
99a -4.7420 111a 1.1665 6.33
99a -4.7420 112a 1.2716 1.72
99a -4.7420 113a 1.2894 1.64
99a -4.7420 114a 1.3742 1.23

32 singlet∆E (eV): 4.83Osc. strength : 3.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.7717 101a -1.4321 4.07
93a -5.9914 105a 0.7045 1.08
97a -4.7648 103a 0.5448 14.41
97a -4.7648 106a 0.7765 2.66
97a -4.7648 108a 0.9876 4.68
97a -4.7648 110a 1.0973 1.97
97a -4.7648 111a 1.1665 1.33
98a -4.7543 103a 0.5448 10.35
98a -4.7543 105a 0.7045 1.37
98a -4.7543 106a 0.7765 4.27

33 singlet∆E (eV): 4.86Osc. strength : 2.36E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.7717 101a -1.4321 40.23
90a -6.2869 101a -1.4321 2.11
92a -6.0423 101a -1.4321 2.54
97a -4.7648 105a 0.7045 1.73
97a -4.7648 107a 0.9147 1.02
97a -4.7648 109a 0.9982 2.89
97a -4.7648 112a 1.2716 1.01
98a -4.7543 104a 0.6578 1.76
98a -4.7543 106a 0.7765 1.31
98a -4.7543 108a 0.9876 4.3

34 singlet∆E (eV): 4.87Osc. strength : 3.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7648 104a 0.6578 4.87
97a -4.7648 106a 0.7765 15.01
97a -4.7648 108a 0.9876 4.58
97a -4.7648 111a 1.1665 5.47
97a -4.7648 113a 1.2894 1.18
97a -4.7648 115a 1.4719 1.07
98a -4.7543 103a 0.5448 1.43
98a -4.7543 104a 0.6578 5.8
98a -4.7543 105a 0.7045 4.27
98a -4.7543 107a 0.9147 2.97

35 singlet∆E (eV): 4.89Osc. strength : 5.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.7717 101a -1.4321 13.07
97a -4.7648 103a 0.5448 2.11
97a -4.7648 105a 0.7045 17
97a -4.7648 107a 0.9147 2.25
97a -4.7648 110a 1.0973 1.45
97a -4.7648 111a 1.1665 1.85
97a -4.7648 114a 1.3742 1.13
98a -4.7543 105a 0.7045 13.26
98a -4.7543 108a 0.9876 3.79
98a -4.7543 109a 0.9982 1.19

36 singlet∆E (eV): 4.89Osc. strength : 7.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.7717 101a -1.4321 2.87
97a -4.7648 106a 0.7765 16.01
97a -4.7648 108a 0.9876 7.34
97a -4.7648 109a 0.9982 2.93
97a -4.7648 111a 1.1665 1.02
97a -4.7648 113a 1.2894 1.68
98a -4.7543 103a 0.5448 2.55
98a -4.7543 104a 0.6578 6.62
98a -4.7543 106a 0.7765 12.28
98a -4.7543 110a 1.0973 1.94

37 singlet∆E (eV): 4.90Osc. strength : 3.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7648 102a 0.3087 2.25
97a -4.7648 103a 0.5448 11.72
97a -4.7648 105a 0.7045 4.67
97a -4.7648 106a 0.7765 1.45
97a -4.7648 108a 0.9876 2.99
97a -4.7648 110a 1.0973 1.21
97a -4.7648 114a 1.3742 1.67
98a -4.7543 102a 0.3087 1.01
98a -4.7543 103a 0.5448 11.52
98a -4.7543 104a 0.6578 9.35

38 singlet∆E (eV): 4.91Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7648 103a 0.5448 6.3
97a -4.7648 104a 0.6578 4.2
97a -4.7648 106a 0.7765 2.76
97a -4.7648 107a 0.9147 4.04
97a -4.7648 108a 0.9876 1.14
97a -4.7648 114a 1.3742 1.21
98a -4.7543 102a 0.3087 1.16
98a -4.7543 103a 0.5448 4.33
98a -4.7543 105a 0.7045 1.3
98a -4.7543 106a 0.7765 5.78

39 singlet∆E (eV): 4.93Osc. strength : 5.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.7717 101a -1.4321 3.85
96a -5.4804 105a 0.7045 1.29
97a -4.7648 104a 0.6578 1.54
97a -4.7648 105a 0.7045 1.18
97a -4.7648 107a 0.9147 3.79
98a -4.7543 104a 0.6578 12.7
98a -4.7543 106a 0.7765 3.67
98a -4.7543 107a 0.9147 2.73
98a -4.7543 109a 0.9982 2.24
98a -4.7543 110a 1.0973 1.02

40 singlet∆E (eV): 4.93Osc. strength : 2.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7648 104a 0.6578 29.94
97a -4.7648 105a 0.7045 3.36
97a -4.7648 106a 0.7765 1.23
97a -4.7648 107a 0.9147 1.2
97a -4.7648 108a 0.9876 1.33
97a -4.7648 109a 0.9982 12.54
97a -4.7648 113a 1.2894 3.58
98a -4.7543 104a 0.6578 13.83
98a -4.7543 106a 0.7765 3.34
98a -4.7543 108a 0.9876 4.43

41 singlet∆E (eV): 4.94Osc. strength : 1.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7648 104a 0.6578 13.81
97a -4.7648 105a 0.7045 1.11
97a -4.7648 106a 0.7765 1.37
97a -4.7648 107a 0.9147 1.32
97a -4.7648 108a 0.9876 1.16
97a -4.7648 112a 1.2716 1.61
98a -4.7543 104a 0.6578 9
98a -4.7543 105a 0.7045 1.02
98a -4.7543 106a 0.7765 1.06
98a -4.7543 108a 0.9876 1.5

42 singlet∆E (eV): 4.96Osc. strength : 4.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -4.7543 104a 0.6578 1.02
99a -4.7420 103a 0.5448 5.18
99a -4.7420 105a 0.7045 14.71
99a -4.7420 106a 0.7765 25.17
99a -4.7420 107a 0.9147 5.16
99a -4.7420 108a 0.9876 4.81
99a -4.7420 109a 0.9982 7.27
99a -4.7420 110a 1.0973 3.13
99a -4.7420 111a 1.1665 2.44
99a -4.7420 112a 1.2716 11.88

43 singlet∆E (eV): 4.99Osc. strength : 2.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.4804 105a 0.7045 3.3
96a -5.4804 106a 0.7765 1.72
97a -4.7648 104a 0.6578 1.46
97a -4.7648 106a 0.7765 1.08
97a -4.7648 107a 0.9147 10.3
97a -4.7648 108a 0.9876 4.15
97a -4.7648 109a 0.9982 2.41
97a -4.7648 110a 1.0973 3.37
97a -4.7648 111a 1.1665 1.58
98a -4.7543 102a 0.3087 1.39

44 singlet∆E (eV): 5.00Osc. strength : 2.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -4.7420 102a 0.3087 5.06
99a -4.7420 104a 0.6578 35.77
99a -4.7420 108a 0.9876 1.11
99a -4.7420 109a 0.9982 29.58
99a -4.7420 110a 1.0973 1.94
99a -4.7420 112a 1.2716 4.64
99a -4.7420 115a 1.4719 6.01
99a -4.7420 116a 1.5181 6.18
99a -4.7420 117a 1.5646 2.35
99a -4.7420 122a 2.1919 1.5

45 singlet∆E (eV): 5.01Osc. strength : 2.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7648 102a 0.3087 2.02
97a -4.7648 104a 0.6578 11.78
97a -4.7648 105a 0.7045 5.57
97a -4.7648 106a 0.7765 7.33
97a -4.7648 107a 0.9147 5.94
97a -4.7648 108a 0.9876 3.08
97a -4.7648 109a 0.9982 2
97a -4.7648 110a 1.0973 1.92
97a -4.7648 114a 1.3742 4.19
98a -4.7543 105a 0.7045 4.76

46 singlet∆E (eV): 5.04Osc. strength : 3.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.4804 102a 0.3087 3.91
97a -4.7648 104a 0.6578 1.17
97a -4.7648 105a 0.7045 3.12
97a -4.7648 106a 0.7765 9.89
97a -4.7648 109a 0.9982 5.17
98a -4.7543 108a 0.9876 1.59
98a -4.7543 109a 0.9982 2.27
98a -4.7543 110a 1.0973 1.32
99a -4.7420 105a 0.7045 1.05
99a -4.7420 106a 0.7765 1.03

47 singlet∆E (eV): 5.08Osc. strength : 4.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.4804 102a 0.3087 58.39
96a -5.4804 108a 0.9876 1.02
97a -4.7648 103a 0.5448 3.01
97a -4.7648 108a 0.9876 1.73
98a -4.7543 103a 0.5448 1.63
100a -4.4673 102a 0.3087 1.04
100a -4.4673 110a 1.0973 1.78
100a -4.4673 114a 1.3742 11.07
100a -4.4673 115a 1.4719 1.21

48 singlet∆E (eV): 5.11Osc. strength : 9.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.4804 102a 0.3087 6.34
96a -5.4804 105a 0.7045 1.57
97a -4.7648 104a 0.6578 1.2
97a -4.7648 109a 0.9982 6.23
97a -4.7648 110a 1.0973 6.37
97a -4.7648 111a 1.1665 3.62
98a -4.7543 104a 0.6578 1.56
98a -4.7543 109a 0.9982 5.46
98a -4.7543 110a 1.0973 5.47
98a -4.7543 111a 1.1665 1.99

49 singlet∆E (eV): 5.14Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.4804 102a 0.3087 7.29
96a -5.4804 103a 0.5448 1.15
97a -4.7648 104a 0.6578 1.05
97a -4.7648 107a 0.9147 2.51
97a -4.7648 108a 0.9876 9.2
97a -4.7648 110a 1.0973 1.4
97a -4.7648 111a 1.1665 1.96
98a -4.7543 107a 0.9147 4.09
98a -4.7543 108a 0.9876 4.37
98a -4.7543 110a 1.0973 2.57

50 singlet∆E (eV): 5.15Osc. strength : 1.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -4.7420 104a 0.6578 3.93
99a -4.7420 105a 0.7045 14.91
99a -4.7420 106a 0.7765 12.57
99a -4.7420 107a 0.9147 46.43
99a -4.7420 110a 1.0973 2.33
99a -4.7420 111a 1.1665 5.34
99a -4.7420 112a 1.2716 3.84
100a -4.4673 114a 1.3742 2.24

51 singlet∆E (eV): 5.19Osc. strength : 3.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -5.9217 102a 0.3087 1.2
95a -5.7768 102a 0.3087 2.72
96a -5.4804 102a 0.3087 2.15
96a -5.4804 103a 0.5448 3.29
97a -4.7648 106a 0.7765 1.8
97a -4.7648 107a 0.9147 2.81
97a -4.7648 108a 0.9876 8.26
97a -4.7648 109a 0.9982 7.52
97a -4.7648 113a 1.2894 1.36
98a -4.7543 104a 0.6578 1.22

52 singlet∆E (eV): 5.20Osc. strength : 3.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7648 104a 0.6578 1.18
97a -4.7648 105a 0.7045 4.62
97a -4.7648 106a 0.7765 4.83
97a -4.7648 107a 0.9147 15.28
97a -4.7648 110a 1.0973 9.62
97a -4.7648 111a 1.1665 1.81
98a -4.7543 104a 0.6578 1.2
98a -4.7543 105a 0.7045 6.18
98a -4.7543 106a 0.7765 5.48
98a -4.7543 107a 0.9147 18.36

53 singlet∆E (eV): 5.21Osc. strength : 2.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.7768 102a 0.3087 2.53
97a -4.7648 107a 0.9147 1.54
97a -4.7648 108a 0.9876 2.67
97a -4.7648 109a 0.9982 8.95
98a -4.7543 106a 0.7765 3.97
98a -4.7543 107a 0.9147 2.95
98a -4.7543 109a 0.9982 2.91
98a -4.7543 110a 1.0973 1.65
98a -4.7543 111a 1.1665 1.3
100a -4.4673 104a 0.6578 1.15

54 singlet∆E (eV): 5.24Osc. strength : 3.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.7768 102a 0.3087 7.82
96a -5.4804 104a 0.6578 1.79
96a -5.4804 106a 0.7765 2.85
96a -5.4804 111a 1.1665 1.61
97a -4.7648 107a 0.9147 6.62
97a -4.7648 111a 1.1665 1.77
97a -4.7648 112a 1.2716 7.44
97a -4.7648 113a 1.2894 6.25
98a -4.7543 107a 0.9147 1.88
98a -4.7543 109a 0.9982 6.64

55 singlet∆E (eV): 5.25Osc. strength : 7.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.7768 102a 0.3087 11.44
96a -5.4804 103a 0.5448 1.59
96a -5.4804 105a 0.7045 1.59
97a -4.7648 110a 1.0973 2.09
97a -4.7648 113a 1.2894 1.81
97a -4.7648 115a 1.4719 1.09
98a -4.7543 113a 1.2894 1.09
98a -4.7543 115a 1.4719 1.04
99a -4.7420 103a 0.5448 1.49
99a -4.7420 105a 0.7045 7.69

56 singlet∆E (eV): 5.26Osc. strength : 9.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.7768 102a 0.3087 18.27
96a -5.4804 103a 0.5448 3.8
96a -5.4804 105a 0.7045 1.87
97a -4.7648 109a 0.9982 1.52
97a -4.7648 110a 1.0973 1.47
97a -4.7648 113a 1.2894 1.21
97a -4.7648 115a 1.4719 1.23
98a -4.7543 106a 0.7765 1
98a -4.7543 107a 0.9147 1.14
98a -4.7543 110a 1.0973 1.06

57 singlet∆E (eV): 5.26Osc. strength : 1.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7648 104a 0.6578 5.97
97a -4.7648 106a 0.7765 2.05
97a -4.7648 107a 0.9147 1.8
97a -4.7648 109a 0.9982 13.17
97a -4.7648 111a 1.1665 15.42
97a -4.7648 118a 1.7390 1.66
98a -4.7543 103a 0.5448 1
98a -4.7543 104a 0.6578 4.98
98a -4.7543 108a 0.9876 2.5
98a -4.7543 109a 0.9982 24.01

58 singlet∆E (eV): 5.27Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.9914 103a 0.5448 1.07
94a -5.9217 102a 0.3087 5.08
95a -5.7768 102a 0.3087 10.6
96a -5.4804 103a 0.5448 6.98
96a -5.4804 106a 0.7765 1.21
97a -4.7648 109a 0.9982 1.55
97a -4.7648 110a 1.0973 5.88
97a -4.7648 111a 1.1665 9.14
97a -4.7648 112a 1.2716 1.03
97a -4.7648 113a 1.2894 1.2

59 singlet∆E (eV): 5.29Osc. strength : 4.21E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -7.4614 101a -1.4321 1.17
86a -7.4201 101a -1.4321 5.56
87a -7.3521 101a -1.4321 84.95
96a -5.4804 103a 0.5448 1.14

60 singlet∆E (eV): 5.30Osc. strength : 2.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.3521 101a -1.4321 3.02
95a -5.7768 102a 0.3087 8.79
96a -5.4804 103a 0.5448 1.28
97a -4.7648 108a 0.9876 1.34
97a -4.7648 109a 0.9982 1.19
97a -4.7648 110a 1.0973 1.82
97a -4.7648 112a 1.2716 4.85
98a -4.7543 110a 1.0973 2.39
98a -4.7543 112a 1.2716 4.66
99a -4.7420 110a 1.0973 3.57

61 singlet∆E (eV): 5.31Osc. strength : 7.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.3521 101a -1.4321 1.15
92a -6.0423 102a 0.3087 1.48
93a -5.9914 103a 0.5448 1.25
94a -5.9217 102a 0.3087 13.8
95a -5.7768 102a 0.3087 1.22
96a -5.4804 103a 0.5448 18.72
96a -5.4804 106a 0.7765 1.33
97a -4.7648 104a 0.6578 1.16
97a -4.7648 110a 1.0973 4.44
97a -4.7648 111a 1.1665 5.79

62 singlet∆E (eV): 5.33Osc. strength : 1.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7648 108a 0.9876 1.01
97a -4.7648 110a 1.0973 1.55
99a -4.7420 104a 0.6578 4.07
99a -4.7420 106a 0.7765 2.2
99a -4.7420 108a 0.9876 2.47
99a -4.7420 109a 0.9982 2.89
99a -4.7420 110a 1.0973 38.02
99a -4.7420 111a 1.1665 3.43
99a -4.7420 112a 1.2716 23.22
99a -4.7420 119a 1.8304 1.82

63 singlet∆E (eV): 5.34Osc. strength : 2.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.7768 102a 0.3087 5.82
96a -5.4804 103a 0.5448 1.07
97a -4.7648 107a 0.9147 1.37
97a -4.7648 109a 0.9982 1.02
97a -4.7648 112a 1.2716 8.37
97a -4.7648 113a 1.2894 4.13
97a -4.7648 114a 1.3742 3.63
97a -4.7648 115a 1.4719 2.48
98a -4.7543 108a 0.9876 5.78
98a -4.7543 110a 1.0973 5.02

64 singlet∆E (eV): 5.36Osc. strength : 5.15E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.7768 102a 0.3087 1.29
96a -5.4804 103a 0.5448 3.02
96a -5.4804 105a 0.7045 3.08
97a -4.7648 103a 0.5448 1.12
97a -4.7648 107a 0.9147 1.45
97a -4.7648 108a 0.9876 15.07
97a -4.7648 110a 1.0973 3.71
97a -4.7648 111a 1.1665 1.23
97a -4.7648 113a 1.2894 15.67
97a -4.7648 114a 1.3742 2.82

65 singlet∆E (eV): 5.37Osc. strength : 3.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -5.9217 102a 0.3087 1.11
96a -5.4804 103a 0.5448 6.83
96a -5.4804 105a 0.7045 6.8
97a -4.7648 107a 0.9147 4.23
97a -4.7648 110a 1.0973 1.16
97a -4.7648 112a 1.2716 3.4
97a -4.7648 113a 1.2894 9.43
97a -4.7648 114a 1.3742 3.03
97a -4.7648 115a 1.4719 3.48
98a -4.7543 107a 0.9147 4.4

66 singlet∆E (eV): 5.39Osc. strength : 1.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -4.7420 103a 0.5448 1.19
99a -4.7420 104a 0.6578 1.43
99a -4.7420 106a 0.7765 1.86
99a -4.7420 107a 0.9147 3.93
99a -4.7420 109a 0.9982 21.04
99a -4.7420 111a 1.1665 32.48
99a -4.7420 112a 1.2716 7.16
99a -4.7420 113a 1.2894 1.46
99a -4.7420 114a 1.3742 1.23
99a -4.7420 115a 1.4719 7.76

67 singlet∆E (eV): 5.41Osc. strength : 6.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -7.4614 101a -1.4321 19.12
86a -7.4201 101a -1.4321 70.52
87a -7.3521 101a -1.4321 1.99
88a -6.7717 101a -1.4321 1
93a -5.9914 102a 0.3087 1.4
96a -5.4804 105a 0.7045 1.21

68 singlet∆E (eV): 5.41Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -7.4614 101a -1.4321 1.03
86a -7.4201 101a -1.4321 3.2
92a -6.0423 105a 0.7045 1.88
93a -5.9914 102a 0.3087 34.68
93a -5.9914 103a 0.5448 1.07
94a -5.9217 102a 0.3087 1.37
94a -5.9217 103a 0.5448 2.79
94a -5.9217 106a 0.7765 1.36
95a -5.7768 103a 0.5448 15.11
96a -5.4804 105a 0.7045 8.92

69 singlet∆E (eV): 5.43Osc. strength : 4.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.9914 102a 0.3087 4.94
93a -5.9914 103a 0.5448 1.26
94a -5.9217 102a 0.3087 2.05
95a -5.7768 103a 0.5448 1.37
96a -5.4804 103a 0.5448 1.94
96a -5.4804 105a 0.7045 5.04
97a -4.7648 107a 0.9147 1.82
97a -4.7648 108a 0.9876 1.2
97a -4.7648 110a 1.0973 5.21
97a -4.7648 112a 1.2716 5.05

70 singlet∆E (eV): 5.44Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.9914 102a 0.3087 11.83
93a -5.9914 103a 0.5448 1.16
95a -5.7768 103a 0.5448 3.39
96a -5.4804 105a 0.7045 10.34
97a -4.7648 107a 0.9147 2.55
97a -4.7648 108a 0.9876 1.64
97a -4.7648 110a 1.0973 8.86
97a -4.7648 111a 1.1665 10.43
97a -4.7648 114a 1.3742 1.63
97a -4.7648 115a 1.4719 1.55

71 singlet∆E (eV): 5.44Osc. strength : 3.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.4804 103a 0.5448 3.55
96a -5.4804 105a 0.7045 12.86
96a -5.4804 106a 0.7765 3.82
97a -4.7648 109a 0.9982 3.44
97a -4.7648 110a 1.0973 12.41
97a -4.7648 112a 1.2716 7.18
97a -4.7648 116a 1.5181 2.42
98a -4.7543 111a 1.1665 1.39
98a -4.7543 112a 1.2716 5.35
98a -4.7543 114a 1.3742 1.16

72 singlet∆E (eV): 5.46Osc. strength : 6.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2869 107a 0.9147 1.34
90a -6.2869 110a 1.0973 1.07
91a -6.2314 105a 0.7045 5.98
91a -6.2314 106a 0.7765 2.08
95a -5.7768 105a 0.7045 2.21
97a -4.7648 108a 0.9876 2.87
97a -4.7648 111a 1.1665 1.93
97a -4.7648 112a 1.2716 6.63
97a -4.7648 113a 1.2894 1.97
97a -4.7648 114a 1.3742 2.3

73 singlet∆E (eV): 5.47Osc. strength : 3.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2869 105a 0.7045 5.85
90a -6.2869 106a 0.7765 2.32
91a -6.2314 105a 0.7045 1.95
91a -6.2314 106a 0.7765 1.01
91a -6.2314 107a 0.9147 3.46
91a -6.2314 110a 1.0973 2.31
91a -6.2314 111a 1.1665 1.04
92a -6.0423 105a 0.7045 3.71
92a -6.0423 106a 0.7765 2.06
93a -5.9914 105a 0.7045 1.95

74 singlet∆E (eV): 5.47Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2869 105a 0.7045 6.08
90a -6.2869 106a 0.7765 1.91
91a -6.2314 105a 0.7045 4.8
91a -6.2314 106a 0.7765 1.34
91a -6.2314 107a 0.9147 3.77
91a -6.2314 108a 0.9876 2.19
91a -6.2314 110a 1.0973 3.4
91a -6.2314 111a 1.1665 1.12
92a -6.0423 105a 0.7045 7.77
92a -6.0423 106a 0.7765 2.48

75 singlet∆E (eV): 5.49Osc. strength : 2.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2869 105a 0.7045 1.98
90a -6.2869 107a 0.9147 3.96
90a -6.2869 110a 1.0973 2.72
90a -6.2869 111a 1.1665 1.17
91a -6.2314 105a 0.7045 18.57
91a -6.2314 106a 0.7765 5.8
92a -6.0423 107a 0.9147 2.35
92a -6.0423 110a 1.0973 1.41
94a -5.9217 102a 0.3087 1.78
95a -5.7768 105a 0.7045 4.28

76 singlet∆E (eV): 5.49Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -5.9217 102a 0.3087 1.98
96a -5.4804 104a 0.6578 1.14
96a -5.4804 105a 0.7045 2.99
96a -5.4804 106a 0.7765 2.72
96a -5.4804 108a 0.9876 1.03
97a -4.7648 109a 0.9982 4.02
97a -4.7648 111a 1.1665 4.1
97a -4.7648 112a 1.2716 1.39
97a -4.7648 113a 1.2894 12.29
97a -4.7648 114a 1.3742 14.17

77 singlet∆E (eV): 5.50Osc. strength : 5.60E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7648 114a 1.3742 7.42
97a -4.7648 117a 1.5646 1.55
98a -4.7543 111a 1.1665 1.14
98a -4.7543 113a 1.2894 2.75
98a -4.7543 114a 1.3742 1.3
99a -4.7420 108a 0.9876 3.63
99a -4.7420 109a 0.9982 1.02
99a -4.7420 112a 1.2716 1.17
99a -4.7420 113a 1.2894 35.04
99a -4.7420 114a 1.3742 14.8

78 singlet∆E (eV): 5.51Osc. strength : 4.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.7768 102a 0.3087 1.51
95a -5.7768 105a 0.7045 1.49
96a -5.4804 106a 0.7765 5.14
96a -5.4804 108a 0.9876 2.01
97a -4.7648 109a 0.9982 1.41
97a -4.7648 115a 1.4719 4.93
97a -4.7648 116a 1.5181 7.67
98a -4.7543 111a 1.1665 3.36
98a -4.7543 112a 1.2716 12.5
98a -4.7543 113a 1.2894 8.54

79 singlet∆E (eV): 5.53Osc. strength : 5.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.0423 102a 0.3087 1.39
94a -5.9217 102a 0.3087 3.5
95a -5.7768 105a 0.7045 1.23
96a -5.4804 103a 0.5448 2.2
96a -5.4804 104a 0.6578 1.57
97a -4.7648 114a 1.3742 2.07
97a -4.7648 115a 1.4719 1.18
98a -4.7543 114a 1.3742 1.32
99a -4.7420 107a 0.9147 1.01
99a -4.7420 109a 0.9982 3.56

80 singlet∆E (eV): 5.53Osc. strength : 2.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.2314 105a 0.7045 1.68
92a -6.0423 102a 0.3087 3.09
94a -5.9217 102a 0.3087 10.2
94a -5.9217 105a 0.7045 1.05
95a -5.7768 105a 0.7045 3.92
95a -5.7768 106a 0.7765 1.31
96a -5.4804 103a 0.5448 6.49
96a -5.4804 104a 0.6578 4.72
96a -5.4804 105a 0.7045 2.36
96a -5.4804 107a 0.9147 1.56

81 singlet∆E (eV): 5.54Osc. strength : 5.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.0423 102a 0.3087 1.34
94a -5.9217 102a 0.3087 12.66
96a -5.4804 103a 0.5448 4.87
96a -5.4804 106a 0.7765 1.79
97a -4.7648 112a 1.2716 7.4
97a -4.7648 115a 1.4719 12.42
97a -4.7648 116a 1.5181 3.49
97a -4.7648 117a 1.5646 1.07
98a -4.7543 113a 1.2894 4.94
98a -4.7543 114a 1.3742 2.82

82 singlet∆E (eV): 5.56Osc. strength : 2.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.0423 102a 0.3087 21.74
94a -5.9217 102a 0.3087 9.54
95a -5.7768 102a 0.3087 1.59
96a -5.4804 104a 0.6578 34.36
96a -5.4804 111a 1.1665 2.04
97a -4.7648 112a 1.2716 2.6
97a -4.7648 115a 1.4719 1.42
97a -4.7648 116a 1.5181 1.53
98a -4.7543 113a 1.2894 1.2
100a -4.4673 119a 1.8304 2.09

83 singlet∆E (eV): 5.58Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.0423 102a 0.3087 3.58
94a -5.9217 102a 0.3087 7.28
95a -5.7768 103a 0.5448 1.39
95a -5.7768 105a 0.7045 8.97
95a -5.7768 106a 0.7765 1.12
96a -5.4804 103a 0.5448 6.84
96a -5.4804 104a 0.6578 2.17
96a -5.4804 107a 0.9147 1.25
96a -5.4804 109a 0.9982 2.88
97a -4.7648 112a 1.2716 1.36

84 singlet∆E (eV): 5.59Osc. strength : 1.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.0423 102a 0.3087 17.39
94a -5.9217 102a 0.3087 4.08
95a -5.7768 103a 0.5448 1.82
95a -5.7768 105a 0.7045 1.13
96a -5.4804 103a 0.5448 6.52
96a -5.4804 106a 0.7765 7.15
96a -5.4804 109a 0.9982 1.72
97a -4.7648 115a 1.4719 2.06
97a -4.7648 116a 1.5181 2.57
98a -4.7543 115a 1.4719 2.99

85 singlet∆E (eV): 5.60Osc. strength : 8.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.0423 102a 0.3087 3.91
95a -5.7768 102a 0.3087 1.02
95a -5.7768 105a 0.7045 4.28
96a -5.4804 104a 0.6578 6.54
96a -5.4804 105a 0.7045 2.36
96a -5.4804 106a 0.7765 28.14
96a -5.4804 108a 0.9876 1.31
96a -5.4804 109a 0.9982 2.82
96a -5.4804 110a 1.0973 1.31
97a -4.7648 113a 1.2894 1.78

86 singlet∆E (eV): 5.61Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.0423 102a 0.3087 10.37
95a -5.7768 102a 0.3087 4.68
95a -5.7768 106a 0.7765 1.41
96a -5.4804 103a 0.5448 2.51
96a -5.4804 104a 0.6578 10
96a -5.4804 105a 0.7045 7.16
96a -5.4804 106a 0.7765 23.6
97a -4.7648 112a 1.2716 2.66
98a -4.7543 116a 1.5181 3.86
99a -4.7420 114a 1.3742 2.15

87 singlet∆E (eV): 5.62Osc. strength : 1.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.0423 102a 0.3087 1.49
97a -4.7648 110a 1.0973 1.63
97a -4.7648 112a 1.2716 5.94
97a -4.7648 113a 1.2894 1.24
97a -4.7648 114a 1.3742 1.31
97a -4.7648 115a 1.4719 12.81
98a -4.7543 110a 1.0973 1.6
98a -4.7543 111a 1.1665 1.44
98a -4.7543 112a 1.2716 6.39
98a -4.7543 113a 1.2894 1.45

88 singlet∆E (eV): 5.62Osc. strength : 1.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.0423 102a 0.3087 5.71
96a -5.4804 104a 0.6578 3.59
96a -5.4804 105a 0.7045 1.31
97a -4.7648 111a 1.1665 1.09
97a -4.7648 112a 1.2716 1.76
97a -4.7648 113a 1.2894 1.31
97a -4.7648 114a 1.3742 1.62
97a -4.7648 115a 1.4719 10.82
98a -4.7543 112a 1.2716 3.92
98a -4.7543 114a 1.3742 2.57

89 singlet∆E (eV): 5.64Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.2314 102a 0.3087 1.1
92a -6.0423 102a 0.3087 2.95
95a -5.7768 103a 0.5448 1.01
95a -5.7768 105a 0.7045 1.39
96a -5.4804 104a 0.6578 9.28
96a -5.4804 108a 0.9876 2.88
96a -5.4804 109a 0.9982 1.05
97a -4.7648 110a 1.0973 1.2
97a -4.7648 111a 1.1665 2.88
97a -4.7648 112a 1.2716 1.43

90 singlet∆E (eV): 5.65Osc. strength : 2.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2869 102a 0.3087 1.11
92a -6.0423 102a 0.3087 2.43
93a -5.9914 105a 0.7045 1.22
97a -4.7648 115a 1.4719 2.02
97a -4.7648 116a 1.5181 10.16
97a -4.7648 117a 1.5646 16.96
97a -4.7648 119a 1.8304 1.96
97a -4.7648 122a 2.1919 1.26
98a -4.7543 111a 1.1665 2.14
98a -4.7543 115a 1.4719 4.49

91 singlet∆E (eV): 5.67Osc. strength : 4.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2869 102a 0.3087 9.29
91a -6.2314 103a 0.5448 1.71
92a -6.0423 102a 0.3087 2.17
92a -6.0423 104a 0.6578 1.87
93a -5.9914 102a 0.3087 2.59
93a -5.9914 105a 0.7045 7.5
93a -5.9914 106a 0.7765 3.49
94a -5.9217 104a 0.6578 1.78
94a -5.9217 111a 1.1665 2.63
95a -5.7768 103a 0.5448 2.3

92 singlet∆E (eV): 5.68Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2869 102a 0.3087 1.6
93a -5.9914 102a 0.3087 4.78
94a -5.9217 103a 0.5448 3.08
95a -5.7768 103a 0.5448 13.26
96a -5.4804 104a 0.6578 1.88
96a -5.4804 108a 0.9876 5.36
97a -4.7648 114a 1.3742 6.16
97a -4.7648 116a 1.5181 3.87
97a -4.7648 117a 1.5646 7.7
98a -4.7543 116a 1.5181 2.32

93 singlet∆E (eV): 5.70Osc. strength : 1.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2869 103a 0.5448 1.31
91a -6.2314 102a 0.3087 10.06
93a -5.9914 102a 0.3087 1.86
93a -5.9914 103a 0.5448 1.16
94a -5.9217 103a 0.5448 5.78
95a -5.7768 103a 0.5448 10.45
95a -5.7768 106a 0.7765 3.27
95a -5.7768 107a 0.9147 1.04
96a -5.4804 107a 0.9147 1.34
96a -5.4804 108a 0.9876 9.18

94 singlet∆E (eV): 5.72Osc. strength : 5.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2869 102a 0.3087 1.65
90a -6.2869 103a 0.5448 3.21
91a -6.2314 102a 0.3087 24.62
91a -6.2314 104a 0.6578 1.03
92a -6.0423 103a 0.5448 6.02
93a -5.9914 102a 0.3087 3.93
93a -5.9914 103a 0.5448 3.27
94a -5.9217 102a 0.3087 1.41
95a -5.7768 103a 0.5448 14.55
95a -5.7768 104a 0.6578 1.3

95 singlet∆E (eV): 5.72Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.2314 102a 0.3087 1.51
95a -5.7768 103a 0.5448 1.51
95a -5.7768 105a 0.7045 1.19
96a -5.4804 104a 0.6578 1.3
96a -5.4804 107a 0.9147 1.53
99a -4.7420 108a 0.9876 1.21
99a -4.7420 112a 1.2716 5.06
99a -4.7420 114a 1.3742 21.06
99a -4.7420 115a 1.4719 6.7
99a -4.7420 116a 1.5181 14.65

96 singlet∆E (eV): 5.74Osc. strength : 7.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2869 102a 0.3087 5.63
91a -6.2314 102a 0.3087 6.22
91a -6.2314 103a 0.5448 1.29
92a -6.0423 104a 0.6578 1.31
93a -5.9914 102a 0.3087 3.34
93a -5.9914 103a 0.5448 1.54
95a -5.7768 105a 0.7045 7.65
96a -5.4804 108a 0.9876 2.5
96a -5.4804 109a 0.9982 1.71
96a -5.4804 110a 1.0973 1.12

97 singlet∆E (eV): 5.76Osc. strength : 8.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.2314 102a 0.3087 4.18
93a -5.9914 105a 0.7045 3.3
94a -5.9217 103a 0.5448 6.29
94a -5.9217 105a 0.7045 3.78
95a -5.7768 105a 0.7045 20.08
95a -5.7768 106a 0.7765 3.46
95a -5.7768 107a 0.9147 1.02
95a -5.7768 109a 0.9982 1.1
96a -5.4804 107a 0.9147 22.26
96a -5.4804 108a 0.9876 2.25

98 singlet∆E (eV): 5.77Osc. strength : 7.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2869 102a 0.3087 3.01
91a -6.2314 102a 0.3087 1.29
93a -5.9914 102a 0.3087 1.4
93a -5.9914 103a 0.5448 1.23
93a -5.9914 105a 0.7045 3.12
94a -5.9217 105a 0.7045 3.91
94a -5.9217 106a 0.7765 1.63
95a -5.7768 104a 0.6578 1.04
95a -5.7768 105a 0.7045 7.18
95a -5.7768 108a 0.9876 1.93

99 singlet∆E (eV): 5.78Osc. strength : 2.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2869 102a 0.3087 13.33
91a -6.2314 103a 0.5448 3.27
91a -6.2314 105a 0.7045 1.15
92a -6.0423 104a 0.6578 1.94
94a -5.9217 103a 0.5448 8.18
94a -5.9217 105a 0.7045 5.17
95a -5.7768 105a 0.7045 2.19
95a -5.7768 106a 0.7765 3.48
96a -5.4804 107a 0.9147 5.05
96a -5.4804 109a 0.9982 13.83

100 singlet∆E (eV): 5.80Osc. strength : 4.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2869 102a 0.3087 1.68
91a -6.2314 102a 0.3087 3.93
92a -6.0423 103a 0.5448 1.45
94a -5.9217 103a 0.5448 4.92
95a -5.7768 104a 0.6578 11.35
95a -5.7768 106a 0.7765 25.77
95a -5.7768 107a 0.9147 1.42
95a -5.7768 111a 1.1665 1.14
96a -5.4804 102a 0.3087 1.46
96a -5.4804 107a 0.9147 4.34

101 singlet∆E (eV): 5.80Osc. strength : 2.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.0725 101a -1.4321 1.58
93a -5.9914 105a 0.7045 1.27
94a -5.9217 104a 0.6578 1.92
94a -5.9217 105a 0.7045 5.64
94a -5.9217 106a 0.7765 4.58
95a -5.7768 103a 0.5448 4.89
95a -5.7768 106a 0.7765 8.15
96a -5.4804 107a 0.9147 2.24
96a -5.4804 108a 0.9876 8.32
96a -5.4804 109a 0.9982 10.98

102 singlet∆E (eV): 5.82Osc. strength : 2.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7648 113a 1.2894 1.01
97a -4.7648 114a 1.3742 3.39
97a -4.7648 115a 1.4719 4.74
97a -4.7648 117a 1.5646 11.98
97a -4.7648 118a 1.7390 8.13
97a -4.7648 125a 2.4276 1.78
98a -4.7543 109a 0.9982 1.39
98a -4.7543 114a 1.3742 3.78
98a -4.7543 115a 1.4719 5.45
98a -4.7543 117a 1.5646 33.7

103 singlet∆E (eV): 5.82Osc. strength : 5.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.0725 101a -1.4321 4.5
90a -6.2869 102a 0.3087 3.09
90a -6.2869 105a 0.7045 1.01
91a -6.2314 115a 1.4719 1.11
92a -6.0423 111a 1.1665 1.59
93a -5.9914 103a 0.5448 1.01
93a -5.9914 105a 0.7045 1.11
93a -5.9914 108a 0.9876 1.07
94a -5.9217 104a 0.6578 1.61
94a -5.9217 105a 0.7045 13.11

104 singlet∆E (eV): 5.83Osc. strength : 5.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.0725 101a -1.4321 16.26
90a -6.2869 102a 0.3087 2.69
90a -6.2869 105a 0.7045 2.52
92a -6.0423 105a 0.7045 5.76
93a -5.9914 109a 0.9982 1.11
94a -5.9217 104a 0.6578 2.73
94a -5.9217 105a 0.7045 2.2
94a -5.9217 106a 0.7765 3
95a -5.7768 103a 0.5448 4.14
95a -5.7768 104a 0.6578 5.42

105 singlet∆E (eV): 5.84Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.0725 101a -1.4321 6.34
91a -6.2314 102a 0.3087 1.42
92a -6.0423 103a 0.5448 1.47
92a -6.0423 105a 0.7045 3.23
92a -6.0423 108a 0.9876 1.46
92a -6.0423 109a 0.9982 2.61
93a -5.9914 105a 0.7045 1.39
94a -5.9217 103a 0.5448 1.58
94a -5.9217 104a 0.6578 1.42
94a -5.9217 105a 0.7045 2.73

106 singlet∆E (eV): 5.85Osc. strength : 6.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.0725 101a -1.4321 2.03
90a -6.2869 102a 0.3087 6.88
91a -6.2314 103a 0.5448 1.7
91a -6.2314 115a 1.4719 1.28
92a -6.0423 103a 0.5448 5.24
92a -6.0423 104a 0.6578 3.51
92a -6.0423 108a 0.9876 2.07
92a -6.0423 109a 0.9982 3.79
92a -6.0423 111a 1.1665 2.6
93a -5.9914 102a 0.3087 1.99

107 singlet∆E (eV): 5.85Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.0725 101a -1.4321 23.03
90a -6.2869 102a 0.3087 1.18
92a -6.0423 108a 0.9876 1.43
92a -6.0423 109a 0.9982 1.72
93a -5.9914 102a 0.3087 1.78
94a -5.9217 103a 0.5448 7.84
94a -5.9217 106a 0.7765 1.82
95a -5.7768 103a 0.5448 2.34
95a -5.7768 104a 0.6578 19.32
95a -5.7768 106a 0.7765 2.42

108 singlet∆E (eV): 5.87Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.0725 101a -1.4321 12.89
90a -6.2869 102a 0.3087 2.92
90a -6.2869 109a 0.9982 1.64
91a -6.2314 113a 1.2894 1.36
91a -6.2314 115a 1.4719 1.21
92a -6.0423 105a 0.7045 1.15
92a -6.0423 108a 0.9876 1.91
92a -6.0423 109a 0.9982 1.08
92a -6.0423 111a 1.1665 3.51
92a -6.0423 113a 1.2894 1.18

109 singlet∆E (eV): 5.89Osc. strength : 5.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.0725 101a -1.4321 4.15
89a -6.5143 105a 0.7045 1.52
91a -6.2314 108a 0.9876 1.13
91a -6.2314 109a 0.9982 1.42
91a -6.2314 111a 1.1665 1.26
92a -6.0423 103a 0.5448 4.52
92a -6.0423 104a 0.6578 1.05
92a -6.0423 105a 0.7045 3.19
92a -6.0423 115a 1.4719 1.33
93a -5.9914 103a 0.5448 14.54

110 singlet∆E (eV): 5.89Osc. strength : 5.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2869 113a 1.2894 1.06
90a -6.2869 114a 1.3742 1.15
90a -6.2869 115a 1.4719 2.71
91a -6.2314 108a 0.9876 5.81
91a -6.2314 109a 0.9982 7.83
91a -6.2314 111a 1.1665 7.47
91a -6.2314 112a 1.2716 1.29
91a -6.2314 114a 1.3742 1.11
92a -6.0423 104a 0.6578 1.28
92a -6.0423 108a 0.9876 1.92

111 singlet∆E (eV): 5.90Osc. strength : 6.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.0725 101a -1.4321 1.44
89a -6.5143 102a 0.3087 2.06
89a -6.5143 105a 0.7045 1.75
90a -6.2869 102a 0.3087 1.95
90a -6.2869 108a 0.9876 1.72
90a -6.2869 109a 0.9982 1.18
90a -6.2869 111a 1.1665 1.91
91a -6.2314 115a 1.4719 1.71
92a -6.0423 103a 0.5448 3.15
92a -6.0423 105a 0.7045 2.08

112 singlet∆E (eV): 5.91Osc. strength : 2.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.2314 111a 1.1665 1.45
97a -4.7648 117a 1.5646 2.21
97a -4.7648 118a 1.7390 5.19
98a -4.7543 117a 1.5646 1.83
98a -4.7543 120a 1.9437 2.84
99a -4.7420 110a 1.0973 1.07
99a -4.7420 113a 1.2894 1.79
99a -4.7420 114a 1.3742 1.09
99a -4.7420 115a 1.4719 3.29
99a -4.7420 118a 1.7390 27.08

113 singlet∆E (eV): 5.91Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.0725 101a -1.4321 1.08
94a -5.9217 103a 0.5448 2.55
95a -5.7768 106a 0.7765 1.52
96a -5.4804 110a 1.0973 4.16
97a -4.7648 117a 1.5646 4.79
97a -4.7648 118a 1.7390 3.09
97a -4.7648 120a 1.9437 3.87
98a -4.7543 114a 1.3742 1.84
98a -4.7543 118a 1.7390 5.3
98a -4.7543 120a 1.9437 6.22

114 singlet∆E (eV): 5.92Osc. strength : 5.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2869 115a 1.4719 1.47
91a -6.2314 108a 0.9876 2.27
91a -6.2314 109a 0.9982 2.93
91a -6.2314 111a 1.1665 3.71
92a -6.0423 103a 0.5448 3.49
93a -5.9914 103a 0.5448 13.45
94a -5.9217 106a 0.7765 1.19
96a -5.4804 110a 1.0973 4.03
97a -4.7648 114a 1.3742 1.12
97a -4.7648 117a 1.5646 2.2

115 singlet∆E (eV): 5.92Osc. strength : 3.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.9914 103a 0.5448 4.66
93a -5.9914 106a 0.7765 2.16
94a -5.9217 103a 0.5448 3.65
94a -5.9217 104a 0.6578 5.17
94a -5.9217 106a 0.7765 4.69
95a -5.7768 106a 0.7765 7.83
96a -5.4804 108a 0.9876 7.76
96a -5.4804 109a 0.9982 4.46
96a -5.4804 110a 1.0973 1.05
97a -4.7648 118a 1.7390 5.63

116 singlet∆E (eV): 5.94Osc. strength : 8.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.5143 102a 0.3087 9.26
89a -6.5143 111a 1.1665 1.14
90a -6.2869 102a 0.3087 3.55
90a -6.2869 103a 0.5448 1.34
91a -6.2314 102a 0.3087 3.98
92a -6.0423 103a 0.5448 5.24
92a -6.0423 104a 0.6578 1.94
92a -6.0423 105a 0.7045 1.15
93a -5.9914 103a 0.5448 7.98
94a -5.9217 104a 0.6578 6.67

117 singlet∆E (eV): 5.94Osc. strength : 9.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.5143 105a 0.7045 2.07
91a -6.2314 102a 0.3087 1
93a -5.9914 103a 0.5448 1.29
94a -5.9217 105a 0.7045 3.51
94a -5.9217 108a 0.9876 1.02
95a -5.7768 104a 0.6578 1.07
96a -5.4804 108a 0.9876 1.97
96a -5.4804 109a 0.9982 1.68
96a -5.4804 110a 1.0973 8.06
96a -5.4804 112a 1.2716 2.69

118 singlet∆E (eV): 5.96Osc. strength : 2.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.7717 102a 0.3087 1.37
89a -6.5143 102a 0.3087 7.13
89a -6.5143 105a 0.7045 3.2
89a -6.5143 106a 0.7765 3.75
90a -6.2869 102a 0.3087 1.35
90a -6.2869 104a 0.6578 1.15
92a -6.0423 103a 0.5448 4.26
92a -6.0423 104a 0.6578 10.31
92a -6.0423 105a 0.7045 3.56
93a -5.9914 104a 0.6578 3.64

119 singlet∆E (eV): 5.97Osc. strength : 3.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.5143 105a 0.7045 2.45
93a -5.9914 103a 0.5448 3.92
93a -5.9914 106a 0.7765 2.8
94a -5.9217 103a 0.5448 1.54
94a -5.9217 104a 0.6578 8.67
94a -5.9217 105a 0.7045 1.25
94a -5.9217 108a 0.9876 1.37
95a -5.7768 104a 0.6578 2.49
95a -5.7768 109a 0.9982 2.52
95a -5.7768 110a 1.0973 3.07

120 singlet∆E (eV): 5.97Osc. strength : 3.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.0725 101a -1.4321 2.02
88a -6.7717 102a 0.3087 1.23
89a -6.5143 105a 0.7045 1.95
90a -6.2869 102a 0.3087 1.34
90a -6.2869 103a 0.5448 2.61
91a -6.2314 102a 0.3087 2.36
92a -6.0423 103a 0.5448 16.95
92a -6.0423 104a 0.6578 2.03
93a -5.9914 103a 0.5448 2.53
93a -5.9914 104a 0.6578 3.27

121 singlet∆E (eV): 5.98Osc. strength : 3.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.0725 101a -1.4321 1.68
89a -6.5143 102a 0.3087 2.84
92a -6.0423 103a 0.5448 6.79
92a -6.0423 105a 0.7045 2.67
92a -6.0423 106a 0.7765 1.16
93a -5.9914 102a 0.3087 1.9
93a -5.9914 103a 0.5448 1.29
93a -5.9914 104a 0.6578 6.66
93a -5.9914 105a 0.7045 12.4
93a -5.9914 106a 0.7765 11.77

122 singlet∆E (eV): 5.99Osc. strength : 8.94E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2869 111a 1.1665 1.23
92a -6.0423 103a 0.5448 5.13
94a -5.9217 103a 0.5448 1.14
94a -5.9217 104a 0.6578 4.04
94a -5.9217 105a 0.7045 3.71
94a -5.9217 106a 0.7765 10.53
95a -5.7768 108a 0.9876 1.51
96a -5.4804 107a 0.9147 3.49
96a -5.4804 108a 0.9876 4.65
96a -5.4804 111a 1.1665 14.41

123 singlet∆E (eV): 6.00Osc. strength : 6.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2869 105a 0.7045 1.2
92a -6.0423 103a 0.5448 1.06
92a -6.0423 105a 0.7045 1.97
93a -5.9914 105a 0.7045 3.41
93a -5.9914 106a 0.7765 3.48
94a -5.9217 104a 0.6578 3.97
94a -5.9217 106a 0.7765 3.89
95a -5.7768 107a 0.9147 2.29
96a -5.4804 110a 1.0973 2.68
96a -5.4804 111a 1.1665 2.55

124 singlet∆E (eV): 6.01Osc. strength : 8.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.5143 102a 0.3087 3.86
90a -6.2869 105a 0.7045 2.1
92a -6.0423 103a 0.5448 2.51
92a -6.0423 104a 0.6578 4.5
92a -6.0423 105a 0.7045 3.88
93a -5.9914 104a 0.6578 3.1
93a -5.9914 105a 0.7045 2.86
93a -5.9914 106a 0.7765 3.57
94a -5.9217 104a 0.6578 3.58
94a -5.9217 106a 0.7765 8.41

125 singlet∆E (eV): 6.01Osc. strength : 6.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.0423 103a 0.5448 1.01
92a -6.0423 105a 0.7045 2.02
93a -5.9914 104a 0.6578 3.29
93a -5.9914 105a 0.7045 1.58
93a -5.9914 106a 0.7765 1.42
94a -5.9217 105a 0.7045 2.01
94a -5.9217 106a 0.7765 1.14
95a -5.7768 107a 0.9147 3.93
96a -5.4804 112a 1.2716 1.24
97a -4.7648 116a 1.5181 2.01

126 singlet∆E (eV): 6.02Osc. strength : 2.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.0725 101a -1.4321 1.61
88a -6.7717 111a 1.1665 1.03
89a -6.5143 115a 1.4719 1.65
90a -6.2869 105a 0.7045 1.15
90a -6.2869 111a 1.1665 1.29
92a -6.0423 104a 0.6578 1.27
92a -6.0423 105a 0.7045 9.01
92a -6.0423 111a 1.1665 2.06
93a -5.9914 104a 0.6578 15.33
93a -5.9914 106a 0.7765 2.73

127 singlet∆E (eV): 6.02Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.5143 105a 0.7045 3.96
89a -6.5143 109a 0.9982 1.29
89a -6.5143 111a 1.1665 2.37
90a -6.2869 105a 0.7045 1.74
92a -6.0423 103a 0.5448 1.1
92a -6.0423 106a 0.7765 1.75
93a -5.9914 105a 0.7045 2.07
93a -5.9914 108a 0.9876 1
93a -5.9914 109a 0.9982 2.18
94a -5.9217 104a 0.6578 8.83

128 singlet∆E (eV): 6.03Osc. strength : 7.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.0423 103a 0.5448 1.21
93a -5.9914 104a 0.6578 3.33
94a -5.9217 104a 0.6578 1.28
96a -5.4804 113a 1.2894 1.15
97a -4.7648 116a 1.5181 10.78
97a -4.7648 118a 1.7390 3.07
97a -4.7648 119a 1.8304 13.87
98a -4.7543 116a 1.5181 1.33
98a -4.7543 118a 1.7390 4.88
98a -4.7543 119a 1.8304 8.04

129 singlet∆E (eV): 6.04Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.5143 102a 0.3087 10.08
89a -6.5143 105a 0.7045 2.5
92a -6.0423 103a 0.5448 1.4
92a -6.0423 104a 0.6578 1.47
92a -6.0423 106a 0.7765 4.35
93a -5.9914 104a 0.6578 8.12
93a -5.9914 105a 0.7045 1.89
93a -5.9914 106a 0.7765 3.76
94a -5.9217 103a 0.5448 1.76
94a -5.9217 104a 0.6578 2.72

130 singlet∆E (eV): 6.04Osc. strength : 2.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.5143 115a 1.4719 1.1
90a -6.2869 106a 0.7765 1.43
90a -6.2869 109a 0.9982 1.23
92a -6.0423 104a 0.6578 1.65
92a -6.0423 105a 0.7045 3.09
92a -6.0423 106a 0.7765 4.54
93a -5.9914 104a 0.6578 4.66
93a -5.9914 106a 0.7765 2.95
93a -5.9914 108a 0.9876 2.12
93a -5.9914 111a 1.1665 1.4

131 singlet∆E (eV): 6.06Osc. strength : 1.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.5143 102a 0.3087 6.59
93a -5.9914 104a 0.6578 3.5
93a -5.9914 105a 0.7045 1.31
94a -5.9217 107a 0.9147 1.68
96a -5.4804 111a 1.1665 1.12
97a -4.7648 114a 1.3742 1.35
97a -4.7648 121a 2.0458 1.56
98a -4.7543 114a 1.3742 1.94
98a -4.7543 116a 1.5181 1.3
98a -4.7543 118a 1.7390 4.24

132 singlet∆E (eV): 6.07Osc. strength : 1.88E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.5143 102a 0.3087 1.56
92a -6.0423 103a 0.5448 1.68
94a -5.9217 106a 0.7765 1.82
96a -5.4804 111a 1.1665 1.18
96a -5.4804 114a 1.3742 2.11
97a -4.7648 114a 1.3742 1.19
97a -4.7648 118a 1.7390 4.16
97a -4.7648 120a 1.9437 28.68
97a -4.7648 121a 2.0458 3.04
97a -4.7648 127a 2.6552 1.07

133 singlet∆E (eV): 6.08Osc. strength : 8.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.5143 102a 0.3087 1.93
92a -6.0423 106a 0.7765 1.38
97a -4.7648 120a 1.9437 2.75
98a -4.7543 119a 1.8304 1.57
98a -4.7543 120a 1.9437 2.79
99a -4.7420 114a 1.3742 1.97
99a -4.7420 117a 1.5646 7.62
99a -4.7420 118a 1.7390 2.26
99a -4.7420 119a 1.8304 9.03
99a -4.7420 120a 1.9437 39.63

134 singlet∆E (eV): 6.08Osc. strength : 8.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.7717 102a 0.3087 1.75
89a -6.5143 102a 0.3087 2.65
89a -6.5143 111a 1.1665 1.05
90a -6.2869 102a 0.3087 2.22
91a -6.2314 102a 0.3087 1.33
92a -6.0423 103a 0.5448 2.34
92a -6.0423 104a 0.6578 25.01
92a -6.0423 106a 0.7765 16.06
92a -6.0423 109a 0.9982 1.73
93a -5.9914 104a 0.6578 2.28

135 singlet∆E (eV): 6.10Osc. strength : 5.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.7717 115a 1.4719 1.14
89a -6.5143 108a 0.9876 2.93
89a -6.5143 109a 0.9982 4.07
89a -6.5143 111a 1.1665 3.39
92a -6.0423 105a 0.7045 2.32
92a -6.0423 107a 0.9147 1.72
92a -6.0423 108a 0.9876 1.62
92a -6.0423 109a 0.9982 1.21
92a -6.0423 115a 1.4719 1.08
94a -5.9217 106a 0.7765 2.88

136 singlet∆E (eV): 6.11Osc. strength : 2.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.5143 102a 0.3087 3.13
89a -6.5143 108a 0.9876 1.2
91a -6.2314 103a 0.5448 1.9
92a -6.0423 103a 0.5448 1.06
92a -6.0423 107a 0.9147 1.29
94a -5.9217 104a 0.6578 5.04
94a -5.9217 107a 0.9147 3.06
95a -5.7768 107a 0.9147 2.27
95a -5.7768 108a 0.9876 1.44
96a -5.4804 110a 1.0973 2.42

137 singlet∆E (eV): 6.13Osc. strength : 2.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.7717 102a 0.3087 1.45
89a -6.5143 102a 0.3087 6.94
89a -6.5143 108a 0.9876 1.02
89a -6.5143 109a 0.9982 1.89
89a -6.5143 111a 1.1665 1.33
90a -6.2869 102a 0.3087 1.15
90a -6.2869 103a 0.5448 1.63
90a -6.2869 105a 0.7045 1.9
90a -6.2869 106a 0.7765 1.08
91a -6.2314 103a 0.5448 5.39

138 singlet∆E (eV): 6.14Osc. strength : 3.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.5143 102a 0.3087 5.24
89a -6.5143 104a 0.6578 1.13
89a -6.5143 106a 0.7765 1.03
90a -6.2869 102a 0.3087 1.04
90a -6.2869 103a 0.5448 3.35
90a -6.2869 104a 0.6578 2.09
91a -6.2314 102a 0.3087 2.38
91a -6.2314 103a 0.5448 1.87
92a -6.0423 104a 0.6578 4.5
92a -6.0423 105a 0.7045 2.91

139 singlet∆E (eV): 6.15Osc. strength : 7.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.5143 105a 0.7045 2.74
90a -6.2869 105a 0.7045 1.78
90a -6.2869 109a 0.9982 1.07
92a -6.0423 106a 0.7765 2.84
92a -6.0423 107a 0.9147 1.45
93a -5.9914 103a 0.5448 1.74
93a -5.9914 104a 0.6578 1.16
93a -5.9914 106a 0.7765 7.19
93a -5.9914 108a 0.9876 1.02
94a -5.9217 108a 0.9876 1.36

140 singlet∆E (eV): 6.15Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.5143 108a 0.9876 1.9
89a -6.5143 109a 0.9982 2.22
90a -6.2869 104a 0.6578 2.58
90a -6.2869 106a 0.7765 2.5
90a -6.2869 109a 0.9982 1.12
90a -6.2869 111a 1.1665 1.54
91a -6.2314 109a 0.9982 1.34
92a -6.0423 106a 0.7765 1.6
93a -5.9914 104a 0.6578 4.86
93a -5.9914 105a 0.7045 3.73

141 singlet∆E (eV): 6.16Osc. strength : 9.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.5143 105a 0.7045 2.79
89a -6.5143 108a 0.9876 1.45
89a -6.5143 109a 0.9982 1.2
90a -6.2869 103a 0.5448 3.75
90a -6.2869 106a 0.7765 1.22
90a -6.2869 108a 0.9876 1.9
91a -6.2314 103a 0.5448 4.36
92a -6.0423 107a 0.9147 1.93
92a -6.0423 109a 0.9982 3.89
93a -5.9914 105a 0.7045 1.07

142 singlet∆E (eV): 6.17Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.5143 105a 0.7045 2.27
90a -6.2869 103a 0.5448 7.09
91a -6.2314 102a 0.3087 3.42
91a -6.2314 103a 0.5448 2.2
91a -6.2314 108a 0.9876 1.05
92a -6.0423 109a 0.9982 1.68
93a -5.9914 103a 0.5448 1.4
93a -5.9914 104a 0.6578 2.68
95a -5.7768 107a 0.9147 1.52
95a -5.7768 108a 0.9876 5.05

143 singlet∆E (eV): 6.18Osc. strength : 3.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.5143 102a 0.3087 1.94
90a -6.2869 102a 0.3087 3.29
91a -6.2314 103a 0.5448 10.02
91a -6.2314 105a 0.7045 1.02
92a -6.0423 109a 0.9982 2.21
93a -5.9914 108a 0.9876 1.33
94a -5.9217 108a 0.9876 3.71
94a -5.9217 109a 0.9982 1.26
94a -5.9217 110a 1.0973 1.1
95a -5.7768 109a 0.9982 2.29

144 singlet∆E (eV): 6.18Osc. strength : 2.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.5143 102a 0.3087 3
90a -6.2869 102a 0.3087 6.64
90a -6.2869 104a 0.6578 1.05
91a -6.2314 103a 0.5448 18.71
92a -6.0423 106a 0.7765 1.19
96a -5.4804 113a 1.2894 1.73
96a -5.4804 114a 1.3742 2.11
98a -4.7543 119a 1.8304 1.15
99a -4.7420 116a 1.5181 2.34
99a -4.7420 118a 1.7390 2.49

145 singlet∆E (eV): 6.19Osc. strength : 2.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.5143 102a 0.3087 1.04
90a -6.2869 102a 0.3087 3.18
90a -6.2869 103a 0.5448 5.24
90a -6.2869 105a 0.7045 4.9
91a -6.2314 102a 0.3087 1.9
91a -6.2314 103a 0.5448 2.87
91a -6.2314 105a 0.7045 3.9
91a -6.2314 106a 0.7765 2.03
92a -6.0423 108a 0.9876 1.03
93a -5.9914 105a 0.7045 1.5

146 singlet∆E (eV): 6.20Osc. strength : 3.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.5143 102a 0.3087 4.31
90a -6.2869 103a 0.5448 1.8
91a -6.2314 103a 0.5448 7.02
91a -6.2314 106a 0.7765 1.18
92a -6.0423 105a 0.7045 2.14
92a -6.0423 106a 0.7765 2.79
92a -6.0423 107a 0.9147 1.67
92a -6.0423 108a 0.9876 1.61
93a -5.9914 105a 0.7045 1.32
94a -5.9217 108a 0.9876 1.25

147 singlet∆E (eV): 6.20Osc. strength : 9.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.5143 105a 0.7045 1.51
90a -6.2869 103a 0.5448 1.18
92a -6.0423 104a 0.6578 1.43
92a -6.0423 107a 0.9147 4.02
92a -6.0423 108a 0.9876 1.37
93a -5.9914 107a 0.9147 4.16
93a -5.9914 108a 0.9876 2.26
94a -5.9217 107a 0.9147 11.19
94a -5.9217 108a 0.9876 1.4
95a -5.7768 107a 0.9147 2.17

148 singlet∆E (eV): 6.21Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2869 103a 0.5448 1.04
95a -5.7768 108a 0.9876 1.88
96a -5.4804 112a 1.2716 3.58
96a -5.4804 114a 1.3742 4.05
96a -5.4804 115a 1.4719 3.13
96a -5.4804 116a 1.5181 4.18
97a -4.7648 119a 1.8304 12.58
97a -4.7648 121a 2.0458 9.58
97a -4.7648 122a 2.1919 1.38
97a -4.7648 123a 2.3235 3.19

149 singlet∆E (eV): 6.22Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2869 103a 0.5448 1.49
93a -5.9914 107a 0.9147 2.88
94a -5.9217 107a 0.9147 6.16
95a -5.7768 108a 0.9876 1.44
95a -5.7768 109a 0.9982 1.64
96a -5.4804 112a 1.2716 4.67
96a -5.4804 114a 1.3742 3.32
97a -4.7648 117a 1.5646 2.31
97a -4.7648 118a 1.7390 2.79
97a -4.7648 119a 1.8304 1.68

150 singlet∆E (eV): 6.22Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2869 103a 0.5448 22.55
91a -6.2314 102a 0.3087 4.47
91a -6.2314 104a 0.6578 2.07
91a -6.2314 108a 0.9876 1.72
92a -6.0423 107a 0.9147 5.46
94a -5.9217 110a 1.0973 4.81
95a -5.7768 104a 0.6578 1.53
95a -5.7768 109a 0.9982 3.38
95a -5.7768 110a 1.0973 1.62
95a -5.7768 111a 1.1665 2.77

151 singlet∆E (eV): 6.24Osc. strength : 8.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2869 103a 0.5448 3.66
91a -6.2314 104a 0.6578 1.18
92a -6.0423 107a 0.9147 1.74
93a -5.9914 106a 0.7765 3.35
93a -5.9914 107a 0.9147 1.8
93a -5.9914 108a 0.9876 3.77
94a -5.9217 107a 0.9147 4.17
94a -5.9217 110a 1.0973 1.99
95a -5.7768 109a 0.9982 1.01
95a -5.7768 110a 1.0973 9.16

152 singlet∆E (eV): 6.25Osc. strength : 2.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.5143 105a 0.7045 1.07
91a -6.2314 106a 0.7765 1.29
92a -6.0423 110a 1.0973 1.06
93a -5.9914 108a 0.9876 3.01
94a -5.9217 107a 0.9147 3.97
94a -5.9217 110a 1.0973 1.73
94a -5.9217 111a 1.1665 2.1
95a -5.7768 110a 1.0973 15.25
95a -5.7768 111a 1.1665 5.55
95a -5.7768 112a 1.2716 1.42

153 singlet∆E (eV): 6.25Osc. strength : 2.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -4.7420 116a 1.5181 4.37
99a -4.7420 117a 1.5646 2.82
99a -4.7420 118a 1.7390 3.09
99a -4.7420 119a 1.8304 6.03
99a -4.7420 121a 2.0458 43.37
99a -4.7420 122a 2.1919 13.22
99a -4.7420 124a 2.3339 1.61
99a -4.7420 126a 2.5690 12.59

154 singlet∆E (eV): 6.27Osc. strength : 7.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.7717 102a 0.3087 1.52
89a -6.5143 106a 0.7765 1.18
90a -6.2869 104a 0.6578 1.35
90a -6.2869 106a 0.7765 1.9
91a -6.2314 103a 0.5448 1.12
91a -6.2314 104a 0.6578 1.51
92a -6.0423 106a 0.7765 1.2
93a -5.9914 107a 0.9147 5.94
93a -5.9914 108a 0.9876 3.83
93a -5.9914 109a 0.9982 1.71

155 singlet∆E (eV): 6.27Osc. strength : 2.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2869 103a 0.5448 3.21
90a -6.2869 104a 0.6578 2.3
91a -6.2314 104a 0.6578 7.85
92a -6.0423 103a 0.5448 1.39
92a -6.0423 104a 0.6578 2.33
92a -6.0423 108a 0.9876 1.82
93a -5.9914 105a 0.7045 3.14
93a -5.9914 107a 0.9147 23.63
93a -5.9914 109a 0.9982 1.3
93a -5.9914 110a 1.0973 3.53

156 singlet∆E (eV): 6.28Osc. strength : 2.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.7717 102a 0.3087 4.16
89a -6.5143 106a 0.7765 1.67
91a -6.2314 103a 0.5448 1.9
91a -6.2314 104a 0.6578 2.44
93a -5.9914 104a 0.6578 1.67
93a -5.9914 105a 0.7045 1.01
93a -5.9914 108a 0.9876 2.16
93a -5.9914 110a 1.0973 2.04
93a -5.9914 113a 1.2894 1.38
94a -5.9217 108a 0.9876 12.76

157 singlet∆E (eV): 6.29Osc. strength : 4.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.5143 103a 0.5448 1.31
90a -6.2869 104a 0.6578 2.31
91a -6.2314 104a 0.6578 1.34
92a -6.0423 113a 1.2894 1.1
93a -5.9914 107a 0.9147 1.97
94a -5.9217 108a 0.9876 1.46
94a -5.9217 109a 0.9982 12.44
94a -5.9217 110a 1.0973 1.27
95a -5.7768 112a 1.2716 2.81
96a -5.4804 114a 1.3742 1.54

158 singlet∆E (eV): 6.30Osc. strength : 1.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.7717 102a 0.3087 14.65
89a -6.5143 103a 0.5448 1.62
89a -6.5143 105a 0.7045 4.42
90a -6.2869 102a 0.3087 1.22
90a -6.2869 103a 0.5448 1.1
90a -6.2869 104a 0.6578 7.56
90a -6.2869 109a 0.9982 1
91a -6.2314 104a 0.6578 1.74
91a -6.2314 106a 0.7765 2.28
92a -6.0423 104a 0.6578 4.07

159 singlet∆E (eV): 6.31Osc. strength : 4.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4414 101a -1.4321 1.51
88a -6.7717 102a 0.3087 2.8
90a -6.2869 103a 0.5448 1.11
90a -6.2869 104a 0.6578 1.43
90a -6.2869 105a 0.7045 2.71
90a -6.2869 109a 0.9982 1.56
91a -6.2314 104a 0.6578 2.22
92a -6.0423 107a 0.9147 3.97
93a -5.9914 108a 0.9876 5.79
93a -5.9914 109a 0.9982 8.44

160 singlet∆E (eV): 6.31Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2869 103a 0.5448 1.39
90a -6.2869 104a 0.6578 1.12
91a -6.2314 104a 0.6578 7.8
91a -6.2314 106a 0.7765 1.72
92a -6.0423 107a 0.9147 3.35
93a -5.9914 107a 0.9147 2.07
93a -5.9914 108a 0.9876 1.51
94a -5.9217 109a 0.9982 3.4
94a -5.9217 111a 1.1665 4.1
96a -5.4804 114a 1.3742 2.16

161 singlet∆E (eV): 6.32Osc. strength : 3.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4414 101a -1.4321 2.08
88a -6.7717 102a 0.3087 2.75
90a -6.2869 103a 0.5448 1.24
90a -6.2869 104a 0.6578 1.18
91a -6.2314 104a 0.6578 2.23
91a -6.2314 105a 0.7045 5.14
91a -6.2314 106a 0.7765 10.15
92a -6.0423 108a 0.9876 2.41
92a -6.0423 110a 1.0973 2.56
92a -6.0423 112a 1.2716 1.39

162 singlet∆E (eV): 6.32Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.7717 102a 0.3087 7.28
89a -6.5143 103a 0.5448 1.88
89a -6.5143 106a 0.7765 1.9
90a -6.2869 103a 0.5448 4.31
90a -6.2869 104a 0.6578 2.99
90a -6.2869 106a 0.7765 1.4
91a -6.2314 104a 0.6578 14.34
91a -6.2314 106a 0.7765 2.07
92a -6.0423 107a 0.9147 3.42
92a -6.0423 109a 0.9982 1.67

163 singlet∆E (eV): 6.33Osc. strength : 6.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.7717 102a 0.3087 1.26
90a -6.2869 106a 0.7765 2.43
91a -6.2314 103a 0.5448 1.29
91a -6.2314 105a 0.7045 2.51
91a -6.2314 106a 0.7765 4.84
92a -6.0423 113a 1.2894 1.07
93a -5.9914 108a 0.9876 3.83
93a -5.9914 112a 1.2716 2.54
94a -5.9217 104a 0.6578 1.14
94a -5.9217 110a 1.0973 7.74

164 singlet∆E (eV): 6.33Osc. strength : 2.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4414 101a -1.4321 10.75
89a -6.5143 105a 0.7045 1.07
90a -6.2869 103a 0.5448 1.32
91a -6.2314 103a 0.5448 1.34
91a -6.2314 105a 0.7045 5.4
91a -6.2314 106a 0.7765 12.48
92a -6.0423 107a 0.9147 1.08
92a -6.0423 109a 0.9982 1.06
93a -5.9914 109a 0.9982 3.46
94a -5.9217 107a 0.9147 1.6

165 singlet∆E (eV): 6.34Osc. strength : 1.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.6536 101a -1.4321 1.52
83a -8.4414 101a -1.4321 71.83
94a -5.9217 107a 0.9147 1.06
96a -5.4804 115a 1.4719 1.55
97a -4.7648 122a 2.1919 2.64
98a -4.7543 122a 2.1919 1.56
100a -4.4673 125a 2.4276 4.21

166 singlet∆E (eV): 6.35Osc. strength : 3.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.5143 105a 0.7045 1.95
90a -6.2869 104a 0.6578 1.83
90a -6.2869 107a 0.9147 2.72
91a -6.2314 104a 0.6578 12.84
91a -6.2314 106a 0.7765 3.49
92a -6.0423 105a 0.7045 1.46
92a -6.0423 107a 0.9147 7.97
92a -6.0423 109a 0.9982 1.54
92a -6.0423 110a 1.0973 2.49
92a -6.0423 114a 1.3742 1.15

167 singlet∆E (eV): 6.36Osc. strength : 2.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.7717 102a 0.3087 2.83
89a -6.5143 103a 0.5448 5.8
90a -6.2869 104a 0.6578 4.9
91a -6.2314 105a 0.7045 1.16
91a -6.2314 106a 0.7765 3.18
92a -6.0423 107a 0.9147 2.55
92a -6.0423 108a 0.9876 3.79
93a -5.9914 107a 0.9147 2.08
93a -5.9914 108a 0.9876 2.35
93a -5.9914 109a 0.9982 1.45

168 singlet∆E (eV): 6.36Osc. strength : 9.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.7717 102a 0.3087 2.59
89a -6.5143 106a 0.7765 1.26
90a -6.2869 104a 0.6578 3.52
90a -6.2869 105a 0.7045 1.06
90a -6.2869 106a 0.7765 1.18
91a -6.2314 106a 0.7765 2.45
92a -6.0423 107a 0.9147 1.36
93a -5.9914 110a 1.0973 2.19
93a -5.9914 111a 1.1665 1.83
94a -5.9217 112a 1.2716 1.86

169 singlet∆E (eV): 6.37Osc. strength : 4.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4414 101a -1.4321 3.03
88a -6.7717 102a 0.3087 4.4
89a -6.5143 102a 0.3087 1.34
89a -6.5143 103a 0.5448 4.03
89a -6.5143 106a 0.7765 2.71
89a -6.5143 107a 0.9147 1.03
90a -6.2869 104a 0.6578 6.73
90a -6.2869 105a 0.7045 5.72
90a -6.2869 106a 0.7765 14.98
91a -6.2314 104a 0.6578 1.1

170 singlet∆E (eV): 6.37Osc. strength : 4.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.7717 102a 0.3087 5.1
92a -6.0423 110a 1.0973 1.49
93a -5.9914 104a 0.6578 1.57
93a -5.9914 108a 0.9876 4.72
93a -5.9914 109a 0.9982 4.1
93a -5.9914 111a 1.1665 1.04
94a -5.9217 108a 0.9876 1.12
94a -5.9217 111a 1.1665 4.03
95a -5.7768 113a 1.2894 7.84
95a -5.7768 114a 1.3742 2

171 singlet∆E (eV): 6.38Osc. strength : 8.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.7717 102a 0.3087 1.13
89a -6.5143 103a 0.5448 15.2
90a -6.2869 103a 0.5448 2.13
90a -6.2869 104a 0.6578 10.26
91a -6.2314 104a 0.6578 1.3
92a -6.0423 107a 0.9147 3.93
92a -6.0423 109a 0.9982 4.89
93a -5.9914 107a 0.9147 1.17
93a -5.9914 108a 0.9876 5.14
93a -5.9914 109a 0.9982 6.85

172 singlet∆E (eV): 6.39Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.5143 103a 0.5448 3.57
89a -6.5143 105a 0.7045 1.76
89a -6.5143 110a 1.0973 1.33
91a -6.2314 106a 0.7765 1.33
92a -6.0423 105a 0.7045 1.04
92a -6.0423 107a 0.9147 2.02
92a -6.0423 109a 0.9982 1.34
93a -5.9914 107a 0.9147 1.29
93a -5.9914 110a 1.0973 1.26
94a -5.9217 108a 0.9876 6.67

173 singlet∆E (eV): 6.40Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.7717 102a 0.3087 1.42
89a -6.5143 103a 0.5448 3.58
90a -6.2869 105a 0.7045 1.29
90a -6.2869 106a 0.7765 3.28
91a -6.2314 106a 0.7765 5.7
92a -6.0423 107a 0.9147 4.79
93a -5.9914 107a 0.9147 1.39
94a -5.9217 107a 0.9147 1.62
94a -5.9217 110a 1.0973 7.93
94a -5.9217 111a 1.1665 1.92

174 singlet∆E (eV): 6.40Osc. strength : 2.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.7717 102a 0.3087 1.31
90a -6.2869 105a 0.7045 3.45
90a -6.2869 106a 0.7765 10.77
92a -6.0423 107a 0.9147 1.2
92a -6.0423 111a 1.1665 1.36
93a -5.9914 111a 1.1665 1.98
94a -5.9217 112a 1.2716 1.19
94a -5.9217 113a 1.2894 2.23
95a -5.7768 111a 1.1665 1.66
95a -5.7768 112a 1.2716 13.63

175 singlet∆E (eV): 6.41Osc. strength : 5.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4414 101a -1.4321 1.22
89a -6.5143 105a 0.7045 1
89a -6.5143 110a 1.0973 1.06
92a -6.0423 108a 0.9876 3.52
92a -6.0423 109a 0.9982 5.35
92a -6.0423 111a 1.1665 3.15
93a -5.9914 104a 0.6578 1.22
93a -5.9914 108a 0.9876 9.85
93a -5.9914 110a 1.0973 4.96
94a -5.9217 110a 1.0973 7.67

176 singlet∆E (eV): 6.43Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.7717 105a 0.7045 1.37
89a -6.5143 103a 0.5448 11.27
89a -6.5143 105a 0.7045 3.95
89a -6.5143 106a 0.7765 1.67
90a -6.2869 104a 0.6578 2.15
90a -6.2869 105a 0.7045 2.66
90a -6.2869 106a 0.7765 2.46
91a -6.2314 105a 0.7045 2.31
92a -6.0423 108a 0.9876 11.48
92a -6.0423 110a 1.0973 3.77

177 singlet∆E (eV): 6.43Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.5143 103a 0.5448 1.07
90a -6.2869 106a 0.7765 1.02
92a -6.0423 108a 0.9876 2.26
94a -5.9217 108a 0.9876 1.38
96a -5.4804 114a 1.3742 1.46
96a -5.4804 116a 1.5181 9.48
97a -4.7648 119a 1.8304 1.22
97a -4.7648 120a 1.9437 6.19
97a -4.7648 122a 2.1919 13.22
97a -4.7648 124a 2.3339 2.19

178 singlet∆E (eV): 6.44Osc. strength : 3.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.7717 105a 0.7045 2.5
89a -6.5143 103a 0.5448 1.53
89a -6.5143 107a 0.9147 1.67
89a -6.5143 108a 0.9876 1.77
89a -6.5143 109a 0.9982 1.16
90a -6.2869 106a 0.7765 2.38
91a -6.2314 104a 0.6578 1.14
91a -6.2314 108a 0.9876 1.22
92a -6.0423 107a 0.9147 2.5
92a -6.0423 108a 0.9876 3.54

179 singlet∆E (eV): 6.44Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2869 104a 0.6578 1.46
92a -6.0423 107a 0.9147 1.18
92a -6.0423 108a 0.9876 8.14
92a -6.0423 109a 0.9982 1.18
92a -6.0423 113a 1.2894 1.64
93a -5.9914 113a 1.2894 1.02
94a -5.9217 111a 1.1665 1.55
94a -5.9217 112a 1.2716 1.48
95a -5.7768 111a 1.1665 2.56
95a -5.7768 116a 1.5181 1.06

180 singlet∆E (eV): 6.45Osc. strength : 2.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.5143 103a 0.5448 3.66
90a -6.2869 104a 0.6578 2.93
90a -6.2869 105a 0.7045 1.72
91a -6.2314 104a 0.6578 2.97
92a -6.0423 108a 0.9876 5.97
92a -6.0423 109a 0.9982 4.71
93a -5.9914 107a 0.9147 2
93a -5.9914 109a 0.9982 1.66
93a -5.9914 111a 1.1665 3.69
93a -5.9914 113a 1.2894 2.8

181 singlet∆E (eV): 6.46Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.5143 103a 0.5448 2.06
92a -6.0423 110a 1.0973 2.52
92a -6.0423 111a 1.1665 1.11
94a -5.9217 110a 1.0973 4.33
95a -5.7768 114a 1.3742 1.92
95a -5.7768 115a 1.4719 7.72
96a -5.4804 116a 1.5181 3.86
96a -5.4804 117a 1.5646 8.32
97a -4.7648 121a 2.0458 2.38
97a -4.7648 125a 2.4276 1.7

182 singlet∆E (eV): 6.46Osc. strength : 2.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.7717 105a 0.7045 1.38
89a -6.5143 107a 0.9147 1.28
92a -6.0423 110a 1.0973 1.65
93a -5.9914 110a 1.0973 1.07
94a -5.9217 113a 1.2894 3.21
95a -5.7768 115a 1.4719 4.32
96a -5.4804 116a 1.5181 2.2
96a -5.4804 118a 1.7390 1.03
97a -4.7648 121a 2.0458 1.94
97a -4.7648 122a 2.1919 1.89

183 singlet∆E (eV): 6.47Osc. strength : 2.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.5143 103a 0.5448 2.67
89a -6.5143 106a 0.7765 1.38
92a -6.0423 108a 0.9876 1.71
92a -6.0423 109a 0.9982 4.61
92a -6.0423 111a 1.1665 1.5
93a -5.9914 108a 0.9876 1.08
93a -5.9914 110a 1.0973 1.1
93a -5.9914 111a 1.1665 1.36
93a -5.9914 113a 1.2894 2.37
94a -5.9217 110a 1.0973 1.42

184 singlet∆E (eV): 6.48Osc. strength : 6.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.7717 105a 0.7045 2.01
89a -6.5143 103a 0.5448 3.51
89a -6.5143 107a 0.9147 1.69
89a -6.5143 109a 0.9982 1.24
90a -6.2869 104a 0.6578 1.13
92a -6.0423 107a 0.9147 2.69
92a -6.0423 108a 0.9876 2.04
92a -6.0423 110a 1.0973 5.46
92a -6.0423 111a 1.1665 2.65
93a -5.9914 110a 1.0973 5.4

185 singlet∆E (eV): 6.48Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.5143 106a 0.7765 5.61
91a -6.2314 105a 0.7045 1.06
92a -6.0423 109a 0.9982 1.03
92a -6.0423 110a 1.0973 1.63
92a -6.0423 113a 1.2894 1.75
93a -5.9914 106a 0.7765 1.33
93a -5.9914 108a 0.9876 1.13
93a -5.9914 109a 0.9982 5.02
93a -5.9914 113a 1.2894 2.56
94a -5.9217 110a 1.0973 7.78

186 singlet∆E (eV): 6.49Osc. strength : 2.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.7717 105a 0.7045 1.69
89a -6.5143 105a 0.7045 1.36
89a -6.5143 107a 0.9147 1.95
90a -6.2869 104a 0.6578 2.32
90a -6.2869 107a 0.9147 1.29
90a -6.2869 109a 0.9982 1
91a -6.2314 108a 0.9876 1.38
92a -6.0423 107a 0.9147 1.96
92a -6.0423 111a 1.1665 1.19
93a -5.9914 107a 0.9147 1.62

187 singlet∆E (eV): 6.49Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.7717 102a 0.3087 1.35
88a -6.7717 106a 0.7765 1.21
89a -6.5143 103a 0.5448 1.74
89a -6.5143 106a 0.7765 1.85
89a -6.5143 107a 0.9147 1.46
90a -6.2869 104a 0.6578 1.17
90a -6.2869 105a 0.7045 2.84
91a -6.2314 107a 0.9147 2.83
91a -6.2314 108a 0.9876 2.24
91a -6.2314 109a 0.9982 2.03

188 singlet∆E (eV): 6.51Osc. strength : 3.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.5143 103a 0.5448 2.71
91a -6.2314 105a 0.7045 1.05
91a -6.2314 106a 0.7765 1.67
91a -6.2314 107a 0.9147 1.1
91a -6.2314 108a 0.9876 1.48
91a -6.2314 109a 0.9982 1.24
91a -6.2314 112a 1.2716 1.06
92a -6.0423 107a 0.9147 2.05
92a -6.0423 108a 0.9876 1.5
92a -6.0423 109a 0.9982 11.69

189 singlet∆E (eV): 6.51Osc. strength : 3.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.7717 102a 0.3087 4.52
88a -6.7717 105a 0.7045 3.85
89a -6.5143 103a 0.5448 7.03
89a -6.5143 105a 0.7045 1.64
90a -6.2869 104a 0.6578 1.01
90a -6.2869 106a 0.7765 2.59
90a -6.2869 107a 0.9147 1.15
91a -6.2314 105a 0.7045 1.22
91a -6.2314 106a 0.7765 1.43
91a -6.2314 107a 0.9147 6.38

190 singlet∆E (eV): 6.51Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.7717 105a 0.7045 1.47
91a -6.2314 107a 0.9147 2.01
91a -6.2314 109a 0.9982 1.02
93a -5.9914 110a 1.0973 10.97
93a -5.9914 111a 1.1665 7.96
93a -5.9914 113a 1.2894 9.48
94a -5.9217 111a 1.1665 1.18
94a -5.9217 112a 1.2716 5.38
94a -5.9217 113a 1.2894 5.5
95a -5.7768 113a 1.2894 1.06

191 singlet∆E (eV): 6.52Osc. strength : 1.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.7717 105a 0.7045 4.19
89a -6.5143 105a 0.7045 2.97
89a -6.5143 107a 0.9147 2.33
90a -6.2869 105a 0.7045 3.49
90a -6.2869 106a 0.7765 4.66
90a -6.2869 107a 0.9147 10.59
90a -6.2869 108a 0.9876 1.61
90a -6.2869 109a 0.9982 2.06
91a -6.2314 104a 0.6578 1.37
91a -6.2314 105a 0.7045 5.48

192 singlet∆E (eV): 6.52Osc. strength : 6.16E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.5143 104a 0.6578 1.08
90a -6.2869 107a 0.9147 3.21
91a -6.2314 108a 0.9876 3.65
92a -6.0423 109a 0.9982 2.04
93a -5.9914 110a 1.0973 1.54
93a -5.9914 113a 1.2894 1.16
94a -5.9217 112a 1.2716 2.34
95a -5.7768 114a 1.3742 1.08
95a -5.7768 115a 1.4719 1.43
97a -4.7648 122a 2.1919 5.06

193 singlet∆E (eV): 6.54Osc. strength : 2.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.5143 104a 0.6578 2.29
90a -6.2869 105a 0.7045 1.58
90a -6.2869 106a 0.7765 3.68
91a -6.2314 107a 0.9147 8.34
91a -6.2314 109a 0.9982 1.1
92a -6.0423 111a 1.1665 2.31
92a -6.0423 113a 1.2894 4.28
92a -6.0423 114a 1.3742 1.74
93a -5.9914 107a 0.9147 1.03
93a -5.9914 111a 1.1665 6.87

194 singlet∆E (eV): 6.55Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.5143 106a 0.7765 6.52
90a -6.2869 107a 0.9147 3.37
91a -6.2314 107a 0.9147 2.92
91a -6.2314 108a 0.9876 2.2
91a -6.2314 109a 0.9982 1.48
92a -6.0423 110a 1.0973 7.02
92a -6.0423 111a 1.1665 1.82
92a -6.0423 113a 1.2894 3.3
93a -5.9914 111a 1.1665 1.91
93a -5.9914 112a 1.2716 6.64

195 singlet∆E (eV): 6.55Osc. strength : 9.69E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.6536 101a -1.4321 1.31
89a -6.5143 109a 0.9982 1.03
90a -6.2869 106a 0.7765 2.32
90a -6.2869 108a 0.9876 1.74
90a -6.2869 110a 1.0973 1.91
91a -6.2314 107a 0.9147 6.46
91a -6.2314 108a 0.9876 1.28
91a -6.2314 109a 0.9982 3.48
92a -6.0423 109a 0.9982 1.25
92a -6.0423 110a 1.0973 4.9

196 singlet∆E (eV): 6.56Osc. strength : 5.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.6536 101a -1.4321 1.21
89a -6.5143 104a 0.6578 5.27
89a -6.5143 106a 0.7765 3.04
90a -6.2869 108a 0.9876 1.84
91a -6.2314 105a 0.7045 1.14
91a -6.2314 107a 0.9147 1.46
91a -6.2314 110a 1.0973 1.45
92a -6.0423 112a 1.2716 2.41
92a -6.0423 113a 1.2894 1
93a -5.9914 111a 1.1665 7.32

197 singlet∆E (eV): 6.56Osc. strength : 3.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.5143 104a 0.6578 2.26
90a -6.2869 106a 0.7765 1.14
90a -6.2869 107a 0.9147 1.65
91a -6.2314 107a 0.9147 1.82
92a -6.0423 110a 1.0973 3.82
92a -6.0423 111a 1.1665 7.62
92a -6.0423 113a 1.2894 3.68
93a -5.9914 112a 1.2716 15.08
94a -5.9217 110a 1.0973 1.18
94a -5.9217 111a 1.1665 3.92

198 singlet∆E (eV): 6.57Osc. strength : 3.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.5143 103a 0.5448 1.63
89a -6.5143 104a 0.6578 3.17
89a -6.5143 106a 0.7765 1.32
90a -6.2869 104a 0.6578 2.4
90a -6.2869 107a 0.9147 1.5
90a -6.2869 109a 0.9982 1.95
91a -6.2314 107a 0.9147 6.3
91a -6.2314 108a 0.9876 2.85
91a -6.2314 109a 0.9982 7.63
92a -6.0423 108a 0.9876 1.58

199 singlet∆E (eV): 6.57Osc. strength : 4.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2869 109a 0.9982 1.03
92a -6.0423 111a 1.1665 1.46
92a -6.0423 112a 1.2716 2.26
92a -6.0423 113a 1.2894 3.7
93a -5.9914 110a 1.0973 1.2
94a -5.9217 112a 1.2716 2.75
97a -4.7648 124a 2.3339 2.59
98a -4.7543 124a 2.3339 1.82
99a -4.7420 123a 2.3235 17.89
99a -4.7420 124a 2.3339 3.27

200 singlet∆E (eV): 6.58Osc. strength : 4.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.6536 101a -1.4321 23.59
89a -6.5143 104a 0.6578 5.6
90a -6.2869 108a 0.9876 1.08
91a -6.2314 110a 1.0973 1.28
91a -6.2314 111a 1.1665 1.11
92a -6.0423 113a 1.2894 1.29
93a -5.9914 111a 1.1665 4.04
93a -5.9914 112a 1.2716 3.45
93a -5.9914 113a 1.2894 6.79
93a -5.9914 114a 1.3742 1.97

Final results

Total Energy -1963.31193451 Eh
Final Single Point Energy -1963.2803843
CPCM Dielectric -0.86838958 Eh
Nuclear Repulsion 2557.10820174 Eh

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