GENERAL INFO

Title: /Principal_dataset/3a 3a-f_dmso__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328908
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H13ClN6O2S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 C22 1.668414
S2 C20 1.668261
Cl3 C11 1.735749
N4 C23 1.328579
N4 H29 1.008261
N4 H30 1.025787
N5 C17 1.333928
N5 H31 1.020639
N5 H32 1.009030
O6 C26 1.236889
O7 C16 1.235662
C8 C12 1.521789
C8 C15 1.510501
C8 H35 1.095288
C8 C25 1.506381
C9 C10 1.387569
C9 H36 1.083242
C9 C11 1.382448
C10 C12 1.389028
C10 H37 1.083165
C11 C13 1.385510
C12 C14 1.392275
C13 C14 1.383899
C13 H38 1.083292
C14 H39 1.084311
C15 C16 1.416068
C15 C17 1.384804
C16 N18 1.396193
C17 N19 1.370326
N18 H34 1.011703
N18 C20 1.342901
N19 C20 1.351161
N19 H28 1.011936
N21 C23 1.372286
N21 C22 1.350688
N21 H27 1.012504
C22 N24 1.344144
C23 C25 1.384209
N24 C26 1.394595
N24 H33 1.011758
C25 C26 1.417114

Solvation input

CPCM Dielectric -0.06010182Eh

Parameters:
Epsilon 46.8260
Refrac 1.4170
Epsilon function type CPCM

Radii (Å):
S 2.4900
Cl 2.3800
N 1.8900
O 2.2940
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2313.69192579 Eh
Nuclear Repulsion 2781.27625170 Eh
Electronic Energy -5094.96817749 Eh
One Electron Energy -8705.69299160 Eh
Two Electron Energy 3610.72481411 Eh
Potential Energy -4619.83401778 Eh
Kinetic Energy 2306.14209200 Eh
Virial Ratio 2.00327379

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.15491 1.78899 -0.36593
y -8.13602 7.31955 -0.81647
z -1.58981 1.61456 0.02475
μ [Debye] 2.27507

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 -85.027817 0.00 0 0.0000
1 singlet -84.876087 4.13 33301 300.296 2.12E-03 -1.44E-01 1.92E-03 -9.00E-05 1.44E-01
2 singlet -84.875918 4.13 33338 299.962 9.91E-04 -9.02E-02 3.99E-02 6.91E-03 9.89E-02
3 singlet -84.873607 4.20 33845 295.468 4.39E-01 -2.01 3.99E-01 2.22E-01 2.06
4 singlet -84.862574 4.50 36266 275.740 3.94E-02 -1.52E-01 -4.22E-01 -3.95E-01 5.98E-01
5 singlet -84.859772 4.57 36881 271.142 5.64E-02 -1.08E-01 -4.42E-01 -5.44E-01 7.09E-01
6 singlet -84.853203 4.75 38323 260.941 2.34E-02 5.77E-02 3.07E-01 -3.21E-01 4.48E-01
7 singlet -84.850963 4.81 38815 257.636 2.63E-01 5.25E-01 1.00 9.69E-01 1.49
8 singlet -84.849369 4.86 39165 255.335 5.01E-02 -3.96E-01 4.40E-01 -2.63E-01 6.48E-01
9 singlet -84.847259 4.91 39628 252.352 9.15E-02 1.75E-01 -7.91E-01 3.21E-01 8.71E-01
10 singlet -84.846802 4.93 39728 251.714 1.77E-01 1.14 -1.14E-02 -4.07E-01 1.21
11 singlet -84.843395 5.02 40476 247.064 1.17E-01 9.45E-01 -2.50E-01 -2.30E-02 9.77E-01
12 singlet -84.840597 5.09 41090 243.372 8.18E-03 2.51E-01 -4.22E-02 -2.68E-02 2.56E-01
13 singlet -84.840414 5.10 41130 243.134 2.13E-02 3.52E-01 -2.15E-01 -4.72E-03 4.13E-01
14 singlet -84.839175 5.13 41402 241.538 3.54E-03 -4.56E-02 9.58E-02 1.30E-01 1.67E-01
15 singlet -84.838934 5.14 41455 241.229 4.78E-03 -5.50E-02 3.53E-02 -1.83E-01 1.95E-01
16 singlet -84.837569 5.18 41754 239.498 1.57E-02 -3.41E-01 8.91E-02 1.02E-03 3.52E-01
17 singlet -84.835303 5.24 42252 236.679 6.93E-03 2.29E-01 -1.02E-02 3.31E-02 2.32E-01
18 singlet -84.834195 5.27 42495 235.324 1.09E-02 -2.61E-01 9.31E-02 -8.88E-02 2.91E-01
19 singlet -84.833582 5.29 42629 234.582 1.66E-02 2.85E-01 -2.04E-01 -7.27E-02 3.58E-01
20 singlet -84.832079 5.33 42959 232.781 5.73E-02 3.30E-01 -4.96E-01 -2.88E-01 6.62E-01
21 singlet -84.831880 5.33 43003 232.544 2.90E-01 1.42 -4.35E-01 -3.55E-02 1.49
22 singlet -84.831041 5.35 43187 231.552 6.94E-03 -1.65E-01 -4.02E-03 1.59E-01 2.30E-01
23 singlet -84.830153 5.38 43382 230.512 1.86E-03 1.00E-02 2.66E-02 -1.15E-01 1.18E-01
24 singlet -84.828148 5.43 43822 228.197 5.95E-03 1.68E-01 -1.21E-01 4.19E-02 2.11E-01
25 singlet -84.826707 5.47 44138 226.562 8.78E-02 -2.00E-01 -4.50E-01 -6.41E-01 8.09E-01
26 singlet -84.826354 5.48 44216 226.166 3.33E-02 -1.69E-01 -3.73E-01 -2.82E-01 4.98E-01
27 singlet -84.822446 5.59 45073 221.862 2.92E-03 1.43E-03 -1.03E-01 -1.03E-01 1.46E-01
28 singlet -84.822081 5.60 45154 221.468 5.50E-02 -2.80E-03 4.62E-01 -4.32E-01 6.33E-01
29 singlet -84.821919 5.60 45189 221.294 7.64E-02 -1.31E-01 -5.77E-01 4.53E-01 7.46E-01
30 singlet -84.820650 5.64 45468 219.939 2.43E-03 -3.13E-02 1.28E-01 -1.37E-02 1.32E-01
31 singlet -84.819844 5.66 45645 219.086 2.95E-03 8.90E-03 1.35E-01 5.33E-02 1.46E-01
32 singlet -84.819493 5.67 45722 218.717 1.50E-02 2.63E-01 -6.13E-02 1.87E-01 3.29E-01
33 singlet -84.818645 5.69 45908 217.831 3.66E-03 -7.64E-02 -1.40E-01 -2.70E-02 1.62E-01
34 singlet -84.818477 5.70 45945 217.655 2.14E-02 3.09E-01 -9.51E-02 -2.19E-01 3.91E-01
35 singlet -84.817198 5.73 46225 216.334 1.47E-03 6.53E-02 6.17E-03 7.88E-02 1.02E-01
36 singlet -84.816581 5.75 46361 215.702 5.24E-02 1.40E-01 4.83E-01 3.44E-01 6.10E-01
37 singlet -84.815640 5.77 46567 214.745 2.87E-03 1.09E-01 4.21E-03 9.13E-02 1.42E-01
38 singlet -84.815340 5.78 46633 214.442 1.62E-02 3.31E-01 -5.76E-02 4.25E-02 3.39E-01
39 singlet -84.815058 5.79 46695 214.158 2.25E-02 3.59E-01 -1.65E-01 -4.98E-02 3.98E-01
40 singlet -84.813875 5.82 46955 212.974 1.61E-02 -1.58E-01 2.84E-01 -8.43E-02 3.36E-01
41 singlet -84.813833 5.82 46964 212.932 2.98E-03 -8.86E-02 -7.86E-02 -8.30E-02 1.44E-01
42 singlet -84.813661 5.83 47002 212.761 3.65E-03 1.47E-01 5.81E-02 2.11E-02 1.60E-01
43 singlet -84.813064 5.84 47133 212.169 2.71E-03 1.13E-01 3.42E-02 6.95E-02 1.37E-01
44 singlet -84.811788 5.88 47413 210.916 7.79E-03 -8.55E-02 4.35E-02 2.11E-01 2.32E-01
45 singlet -84.811063 5.90 47572 210.211 6.02E-02 -3.16E-02 -5.75E-01 -2.91E-01 6.45E-01
46 singlet -84.809110 5.95 48000 208.334 1.41E-01 -3.59E-01 -8.20E-01 4.08E-01 9.83E-01
47 singlet -84.808901 5.96 48046 208.134 5.25E-03 6.31E-02 1.76E-01 -2.70E-02 1.89E-01
48 singlet -84.808595 5.97 48113 207.844 2.50E-02 -1.64E-01 -1.25E-01 3.58E-01 4.14E-01
49 singlet -84.807480 6.00 48358 206.792 2.85E-02 -1.66E-01 -3.91E-01 -1.16E-01 4.40E-01
50 singlet -84.807311 6.00 48395 206.634 1.55E-02 -1.00E-01 -1.12E-01 -2.87E-01 3.25E-01
51 singlet -84.806741 6.02 48520 206.101 4.62E-02 -1.38E-02 -5.25E-01 1.92E-01 5.59E-01
52 singlet -84.805469 6.05 48800 204.922 3.98E-03 1.48E-01 -6.24E-02 3.02E-02 1.63E-01
53 singlet -84.805290 6.06 48839 204.758 5.19E-03 -6.80E-02 1.90E-02 1.73E-01 1.87E-01
54 singlet -84.804842 6.07 48937 204.346 9.71E-03 1.54E-01 -1.22E-01 1.62E-01 2.55E-01
55 singlet -84.803469 6.10 49239 203.095 2.11E-02 2.04E-01 1.71E-01 -2.64E-01 3.75E-01
56 singlet -84.803338 6.11 49267 202.977 1.28E-02 -9.09E-02 -1.67E-01 -2.22E-01 2.92E-01
57 singlet -84.802553 6.13 49440 202.269 1.13E-03 -3.60E-02 1.56E-02 7.73E-02 8.67E-02
58 singlet -84.802224 6.14 49512 201.975 9.94E-03 -7.53E-03 -1.89E-01 1.73E-01 2.57E-01
59 singlet -84.801679 6.15 49631 201.487 7.13E-03 1.27E-01 5.14E-02 -1.68E-01 2.17E-01
60 singlet -84.801555 6.16 49658 201.378 3.90E-02 -4.48E-02 5.06E-01 2.60E-02 5.09E-01
61 singlet -84.800588 6.18 49871 200.520 3.52E-02 -5.56E-02 -2.62E-01 -4.00E-01 4.82E-01
62 singlet -84.800244 6.19 49946 200.217 7.76E-03 -3.69E-02 2.14E-01 -5.97E-02 2.26E-01
63 singlet -84.800024 6.20 49995 200.023 7.52E-03 -2.16E-03 -1.57E-01 1.57E-01 2.22E-01
64 singlet -84.799858 6.20 50031 199.878 1.60E-02 2.69E-01 1.80E-01 -2.53E-02 3.25E-01
65 singlet -84.799434 6.21 50124 199.507 2.50E-03 -9.95E-02 7.79E-02 -2.21E-02 1.28E-01
66 singlet -84.798837 6.23 50255 198.987 6.49E-03 1.09E-01 -7.56E-02 1.57E-01 2.06E-01
67 singlet -84.798406 6.24 50350 198.613 3.29E-03 -6.34E-02 9.20E-02 9.52E-02 1.46E-01
68 singlet -84.797751 6.26 50493 198.048 1.07E-02 1.69E-01 1.89E-01 7.29E-02 2.64E-01
69 singlet -84.797490 6.27 50551 197.823 1.71E-02 -4.06E-02 -1.81E-01 -2.77E-01 3.33E-01
70 singlet -84.797004 6.28 50657 197.406 5.47E-04 2.93E-02 4.77E-02 2.03E-02 5.96E-02
71 singlet -84.796215 6.30 50830 196.734 7.51E-03 9.40E-02 -1.23E-01 -1.56E-01 2.20E-01
72 singlet -84.795357 6.33 51019 196.008 1.12E-02 2.38E-01 6.63E-02 -1.07E-01 2.69E-01
73 singlet -84.795030 6.33 51091 195.733 3.95E-03 6.74E-02 -2.58E-02 -1.42E-01 1.59E-01
74 singlet -84.794645 6.34 51175 195.409 2.24E-03 2.44E-02 1.08E-01 4.53E-02 1.20E-01
75 singlet -84.794053 6.36 51305 194.915 5.66E-03 7.03E-02 1.70E-01 -4.81E-02 1.90E-01
76 singlet -84.793886 6.37 51342 194.776 3.12E-02 -2.90E-01 -3.20E-01 -1.14E-01 4.47E-01
77 singlet -84.792891 6.39 51560 193.951 7.06E-04 5.70E-02 -3.52E-02 3.73E-03 6.71E-02
78 singlet -84.792776 6.40 51585 193.856 1.18E-03 -3.21E-02 2.84E-02 7.55E-02 8.68E-02
79 singlet -84.792593 6.40 51626 193.705 6.14E-03 3.01E-02 -1.95E-01 1.27E-02 1.97E-01
80 singlet -84.791724 6.42 51816 192.992 1.22E-03 8.98E-03 -8.75E-02 -4.00E-03 8.80E-02
81 singlet -84.791470 6.43 51872 192.785 1.81E-03 -6.09E-02 -4.39E-02 -7.65E-02 1.07E-01
82 singlet -84.790648 6.45 52052 192.116 7.58E-04 -5.03E-02 3.52E-02 -3.19E-02 6.92E-02
83 singlet -84.789829 6.48 52232 191.455 4.44E-06 -4.61E-03 2.37E-03 1.03E-03 5.47E-03
84 singlet -84.788641 6.51 52493 190.504 1.59E-03 2.40E-02 9.71E-02 2.98E-03 1.00E-01
85 singlet -84.788273 6.52 52574 190.212 2.30E-03 -1.19E-01 -2.82E-03 -7.30E-03 1.20E-01
86 singlet -84.787589 6.54 52724 189.670 2.40E-02 -3.56E-01 1.20E-01 9.47E-02 3.87E-01
87 singlet -84.786355 6.57 52995 188.701 1.38E-01 -6.33E-01 -6.69E-01 1.00E-01 9.26E-01
88 singlet -84.785999 6.58 53073 188.423 6.39E-03 -1.54E-01 -4.73E-02 -1.16E-01 1.99E-01
89 singlet -84.785479 6.59 53187 188.018 3.45E-02 -1.65E-01 9.55E-02 -4.20E-01 4.62E-01
90 singlet -84.784936 6.61 53306 187.598 1.42E-01 8.29E-01 -4.35E-01 -3.76E-02 9.37E-01
91 singlet -84.784093 6.63 53491 186.949 2.90E-02 -2.46E-01 2.60E-01 2.23E-01 4.22E-01
92 singlet -84.783611 6.65 53597 186.580 1.71E-01 1.02 -6.28E-02 -7.45E-02 1.02
93 singlet -84.782751 6.67 53786 185.925 1.06E-01 1.12E-01 -7.24E-01 3.33E-01 8.05E-01
94 singlet -84.781911 6.69 53970 185.290 5.67E-01 1.10E-01 1.57 -9.85E-01 1.86
95 singlet -84.781618 6.70 54034 185.070 2.65E-02 2.90E-01 -2.33E-01 1.50E-01 4.02E-01
96 singlet -84.780829 6.72 54207 184.479 8.44E-03 -1.48E-01 1.17E-01 -1.24E-01 2.26E-01
97 singlet -84.780430 6.73 54295 184.181 6.41E-02 -2.18E-01 -4.80E-01 3.32E-01 6.23E-01
98 singlet -84.780401 6.73 54301 184.159 7.88E-02 -1.07E-01 6.66E-01 -1.47E-01 6.91E-01
99 singlet -84.779885 6.75 54415 183.776 1.19E-02 -2.53E-01 -8.72E-02 -2.68E-02 2.69E-01
100 singlet -84.779467 6.76 54506 183.467 8.35E-02 -6.35E-01 -2.92E-01 1.22E-01 7.10E-01
101 singlet -84.779230 6.76 54558 183.292 3.80E-03 5.81E-02 -2.16E-03 1.39E-01 1.51E-01
102 singlet -84.778942 6.77 54622 183.080 1.11E-02 -2.02E-01 1.48E-01 -6.64E-02 2.59E-01
103 singlet -84.778724 6.78 54669 182.919 3.85E-02 1.04E-01 -4.65E-01 7.00E-02 4.81E-01
104 singlet -84.778483 6.78 54722 182.743 1.72E-03 4.65E-02 7.81E-02 4.56E-02 1.01E-01
105 singlet -84.778150 6.79 54795 182.499 2.83E-02 -3.17E-01 -2.59E-01 4.44E-02 4.12E-01
106 singlet -84.778078 6.80 54811 182.447 1.14E-01 9.44E-02 7.98E-01 -1.96E-01 8.28E-01
107 singlet -84.777493 6.81 54939 182.020 2.46E-02 2.28E-01 2.95E-01 -9.10E-02 3.84E-01
108 singlet -84.777269 6.82 54989 181.858 1.20E-02 -6.50E-02 2.48E-01 -7.89E-02 2.68E-01
109 singlet -84.777097 6.82 55026 181.733 6.08E-02 -5.56E-01 1.69E-01 -1.60E-01 6.03E-01
110 singlet -84.777027 6.82 55042 181.682 8.35E-02 -2.88E-01 -3.77E-01 -5.23E-01 7.06E-01
111 singlet -84.776486 6.84 55161 181.291 2.17E-02 2.71E-01 1.38E-01 -1.92E-01 3.60E-01
112 singlet -84.776182 6.85 55227 181.072 4.00E-01 2.32E-01 1.37 6.72E-01 1.54
113 singlet -84.775333 6.87 55414 180.463 8.90E-02 -3.13E-01 2.46E-01 -6.08E-01 7.27E-01
114 singlet -84.774943 6.88 55499 180.184 2.47E-02 1.13E-01 2.05E-01 -3.03E-01 3.83E-01
115 singlet -84.774491 6.89 55598 179.863 1.49E-01 -4.51E-01 1.62E-01 8.10E-01 9.42E-01
116 singlet -84.774120 6.90 55680 179.600 4.24E-02 1.99E-01 -2.13E-01 -4.06E-01 5.00E-01
117 singlet -84.774032 6.91 55699 179.538 6.52E-03 -1.32E-01 -1.44E-01 -1.31E-02 1.96E-01
118 singlet -84.773871 6.91 55734 179.424 2.37E-02 -1.55E-01 -3.16E-01 -1.26E-01 3.74E-01
119 singlet -84.773429 6.92 55831 179.112 6.00E-03 3.42E-02 1.46E-01 1.12E-01 1.88E-01
120 singlet -84.772883 6.94 55951 178.729 3.87E-02 1.19E-01 -4.55E-01 8.14E-02 4.77E-01
121 singlet -84.772449 6.95 56047 178.425 5.23E-03 1.19E-02 1.52E-01 -8.52E-02 1.75E-01
122 singlet -84.772215 6.96 56098 178.262 8.19E-03 -1.34E-02 2.09E-01 -6.38E-02 2.19E-01
123 singlet -84.771863 6.96 56175 178.016 1.78E-02 8.77E-02 3.01E-01 -7.92E-02 3.23E-01
124 singlet -84.771629 6.97 56227 177.854 6.57E-03 -4.16E-02 -1.48E-01 1.21E-01 1.96E-01
125 singlet -84.770948 6.99 56376 177.382 1.54E-01 -1.73E-01 -8.79E-01 3.17E-01 9.50E-01
126 singlet -84.770815 6.99 56405 177.291 9.69E-02 -1.74E-01 -7.24E-01 1.03E-01 7.52E-01
127 singlet -84.770656 7.00 56440 177.181 9.57E-02 2.03E-01 6.85E-01 -2.15E-01 7.47E-01
128 singlet -84.770202 7.01 56540 176.869 6.99E-02 -1.66E-03 1.91E-01 -6.09E-01 6.38E-01
129 singlet -84.769976 7.02 56589 176.714 2.07E-02 -6.16E-02 -1.92E-01 -2.82E-01 3.47E-01
130 singlet -84.769500 7.03 56694 176.388 5.04E-02 1.81E-01 3.54E-01 3.66E-01 5.41E-01
131 singlet -84.768866 7.05 56833 175.956 2.06E-02 -3.36E-01 -6.20E-02 -5.09E-02 3.45E-01
132 singlet -84.768700 7.05 56869 175.843 3.21E-03 -1.44E-03 -8.23E-02 -1.08E-01 1.36E-01
133 singlet -84.768161 7.07 56988 175.478 1.33E-02 4.90E-02 2.02E-01 1.83E-01 2.77E-01
134 singlet -84.767406 7.09 57153 174.969 8.25E-03 1.66E-01 1.37E-01 -2.82E-02 2.18E-01
135 singlet -84.766793 7.10 57288 174.559 1.61E-01 -3.10E-01 -8.20E-01 -3.97E-01 9.63E-01
136 singlet -84.766517 7.11 57349 174.374 8.60E-03 1.73E-01 -4.44E-03 1.38E-01 2.22E-01
137 singlet -84.766457 7.11 57362 174.335 1.44E-02 -9.98E-02 1.08E-02 2.70E-01 2.88E-01
138 singlet -84.766267 7.12 57403 174.207 9.88E-03 -1.34E-01 1.86E-01 -6.39E-02 2.38E-01
139 singlet -84.765167 7.15 57645 173.478 1.66E-03 3.60E-02 -7.12E-02 -5.58E-02 9.74E-02
140 singlet -84.764914 7.15 57700 173.311 1.65E-02 -1.12E-02 -2.32E-01 -2.01E-01 3.07E-01
141 singlet -84.764697 7.16 57748 173.168 2.11E-03 1.81E-02 -1.01E-01 3.72E-02 1.09E-01
142 singlet -84.764555 7.16 57779 173.075 6.79E-03 -1.71E-01 2.54E-02 9.33E-02 1.96E-01
143 singlet -84.763823 7.18 57940 172.595 1.29E-02 8.00E-02 2.51E-01 6.08E-02 2.70E-01
144 singlet -84.763477 7.19 58016 172.369 1.01E-02 -2.02E-01 6.59E-02 -1.09E-01 2.39E-01
145 singlet -84.763144 7.20 58089 172.152 1.84E-03 9.39E-03 -5.75E-02 -8.41E-02 1.02E-01
146 singlet -84.762565 7.22 58216 171.777 2.14E-02 -1.07E-01 3.04E-01 1.31E-01 3.48E-01
147 singlet -84.762544 7.22 58221 171.762 3.53E-03 -1.27E-01 3.65E-02 -4.93E-02 1.41E-01
148 singlet -84.762336 7.22 58266 171.628 1.46E-02 -1.61E-01 2.32E-01 5.37E-02 2.88E-01
149 singlet -84.762020 7.23 58336 171.424 2.20E-03 4.39E-02 9.82E-02 2.93E-02 1.11E-01
150 singlet -84.761797 7.24 58384 171.281 4.81E-03 2.52E-02 1.61E-01 -2.29E-02 1.64E-01
151 singlet -84.761671 7.24 58412 171.199 4.02E-02 3.45E-01 -3.16E-01 -8.51E-02 4.76E-01
152 singlet -84.761435 7.25 58464 171.047 1.83E-03 3.01E-02 -8.87E-02 -3.94E-02 1.01E-01
153 singlet -84.761209 7.25 58513 170.903 4.59E-02 3.58E-01 3.21E-01 -1.65E-01 5.08E-01
154 singlet -84.760702 7.27 58625 170.578 1.03E-02 3.32E-02 -1.45E-01 1.88E-01 2.40E-01
155 singlet -84.760331 7.28 58706 170.341 1.42E-02 -6.41E-02 2.39E-01 -1.37E-01 2.82E-01
156 singlet -84.760160 7.28 58744 170.233 1.07E-02 1.79E-01 7.98E-02 -1.47E-01 2.45E-01
157 singlet -84.759741 7.29 58836 169.967 1.51E-02 -2.77E-01 6.41E-02 5.87E-02 2.91E-01
158 singlet -84.759687 7.30 58847 169.933 1.00E-02 6.01E-02 1.75E-01 -1.48E-01 2.37E-01
159 singlet -84.759541 7.30 58880 169.840 8.20E-03 -2.10E-01 -3.64E-02 3.83E-03 2.14E-01
160 singlet -84.759259 7.31 58941 169.662 6.45E-03 -3.88E-02 -1.20E-01 -1.41E-01 1.89E-01
161 singlet -84.759101 7.31 58976 169.562 1.18E-02 -2.04E-01 -5.48E-02 1.46E-01 2.57E-01
162 singlet -84.758734 7.32 59057 169.330 9.36E-03 1.98E-01 2.40E-02 -1.11E-01 2.28E-01
163 singlet -84.758395 7.33 59131 169.118 1.12E-02 2.03E-01 -9.90E-02 -1.07E-01 2.50E-01
164 singlet -84.758066 7.34 59203 168.911 3.19E-02 -4.18E-01 4.30E-02 -1.27E-02 4.21E-01
165 singlet -84.757676 7.35 59289 168.667 7.88E-03 8.94E-02 1.45E-01 -1.20E-01 2.09E-01
166 singlet -84.757487 7.36 59330 168.550 2.85E-03 7.59E-03 1.03E-01 7.08E-02 1.25E-01
167 singlet -84.757254 7.36 59381 168.405 1.63E-02 -3.00E-01 -1.07E-02 -1.81E-02 3.01E-01
168 singlet -84.756953 7.37 59448 168.217 5.72E-03 -1.60E-02 -1.74E-01 -3.20E-02 1.78E-01
169 singlet -84.756913 7.37 59456 168.193 1.06E-02 -1.61E-01 -9.12E-02 1.56E-01 2.42E-01
170 singlet -84.756435 7.38 59561 167.896 2.29E-02 3.09E-01 9.16E-02 -1.51E-01 3.56E-01
171 singlet -84.756263 7.39 59599 167.790 1.36E-02 -8.64E-02 -3.67E-02 2.57E-01 2.74E-01
172 singlet -84.756077 7.39 59640 167.675 1.14E-02 1.98E-02 1.79E-01 -1.74E-01 2.50E-01
173 singlet -84.755799 7.40 59701 167.504 6.84E-03 -1.38E-01 8.59E-02 1.05E-01 1.94E-01
174 singlet -84.755118 7.42 59850 167.085 3.12E-03 -4.93E-02 -7.03E-02 9.90E-02 1.31E-01
175 singlet -84.754745 7.43 59932 166.857 3.06E-02 -3.36E-01 1.83E-01 -1.46E-01 4.10E-01
176 singlet -84.754480 7.44 59990 166.695 5.06E-03 7.03E-02 -6.96E-02 1.34E-01 1.66E-01
177 singlet -84.753958 7.45 60105 166.377 2.85E-03 9.16E-02 6.50E-02 5.47E-02 1.25E-01
178 singlet -84.753736 7.46 60154 166.243 2.71E-03 5.99E-02 3.40E-02 -1.00E-01 1.21E-01
179 singlet -84.753527 7.46 60199 166.116 9.58E-03 -1.22E-01 -1.70E-01 -9.22E-02 2.28E-01
180 singlet -84.753236 7.47 60263 165.940 9.88E-03 -2.06E-01 -3.15E-02 -1.00E-01 2.32E-01
181 singlet -84.753053 7.48 60303 165.830 1.11E-02 2.25E-01 1.84E-02 -1.00E-01 2.47E-01
182 singlet -84.752255 7.50 60479 165.350 5.68E-03 -4.91E-02 -1.68E-01 -1.60E-02 1.75E-01
183 singlet -84.751817 7.51 60575 165.087 7.07E-03 -1.20E-01 1.48E-01 -4.25E-02 1.96E-01
184 singlet -84.751512 7.52 60642 164.905 1.90E-03 -4.38E-03 -8.03E-02 6.21E-02 1.01E-01
185 singlet -84.750966 7.53 60761 164.580 9.10E-03 1.73E-01 -1.35E-01 2.75E-02 2.22E-01
186 singlet -84.750574 7.54 60847 164.347 2.05E-02 -2.51E-01 1.54E-01 1.56E-01 3.33E-01
187 singlet -84.750065 7.56 60959 164.045 4.06E-03 -4.38E-03 -1.58E-02 -1.47E-01 1.48E-01
188 singlet -84.749967 7.56 60981 163.988 2.58E-03 1.05E-01 -5.05E-02 -1.38E-02 1.18E-01
189 singlet -84.749842 7.56 61008 163.914 5.37E-03 -1.47E-01 -4.27E-02 -7.32E-02 1.70E-01
190 singlet -84.749427 7.58 61099 163.670 2.34E-03 -1.31E-02 2.71E-02 1.08E-01 1.12E-01
191 singlet -84.749064 7.59 61179 163.456 3.23E-03 1.12E-01 6.75E-02 1.35E-02 1.31E-01
192 singlet -84.748914 7.59 61212 163.368 6.13E-03 -1.63E-01 6.53E-02 -4.48E-02 1.81E-01
193 singlet -84.748387 7.60 61327 163.061 1.14E-03 1.25E-02 7.38E-02 2.28E-02 7.83E-02
194 singlet -84.746946 7.64 61644 162.224 2.61E-02 1.17E-01 -3.52E-01 -4.28E-02 3.73E-01
195 singlet -84.746770 7.65 61682 162.122 3.41E-03 5.97E-02 1.01E-01 6.57E-02 1.34E-01
196 singlet -84.746600 7.65 61720 162.025 1.10E-02 1.76E-01 -8.89E-02 -1.41E-01 2.42E-01
197 singlet -84.746137 7.66 61821 161.758 4.67E-03 -7.63E-02 4.83E-02 1.29E-01 1.57E-01
198 singlet -84.745698 7.68 61918 161.507 8.26E-03 1.32E-01 1.58E-01 -3.50E-02 2.09E-01
199 singlet -84.745456 7.68 61971 161.368 1.96E-02 2.06E-01 8.37E-02 2.34E-01 3.23E-01
200 singlet -84.745341 7.69 61996 161.302 3.01E-03 -1.15E-01 -4.08E-02 -3.00E-02 1.26E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.13Osc. strength : 2.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.8883 105a -1.0807 1.21
101a -6.6842 105a -1.0807 3.92
101a -6.6842 106a -0.8608 35.1
101a -6.6842 107a -0.6533 2.18
102a -6.6657 105a -1.0807 51.21
103a -6.5214 105a -1.0807 3.28

2 singlet∆E (eV): 4.13Osc. strength : 9.91E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.6842 105a -1.0807 52.59
102a -6.6657 105a -1.0807 2.74
102a -6.6657 106a -0.8608 37.48
102a -6.6657 107a -0.6533 1.96
103a -6.5214 106a -0.8608 1.6

3 singlet∆E (eV): 4.20Osc. strength : 4.39E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -6.0454 105a -1.0807 95.91

4 singlet∆E (eV): 4.50Osc. strength : 3.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -6.0454 106a -0.8608 58.51
104a -6.0454 107a -0.6533 35.91

5 singlet∆E (eV): 4.57Osc. strength : 5.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -6.0454 106a -0.8608 37.18
104a -6.0454 107a -0.6533 58.42

6 singlet∆E (eV): 4.75Osc. strength : 2.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -6.0454 108a -0.5011 94.03
104a -6.0454 109a -0.3825 1.35

7 singlet∆E (eV): 4.81Osc. strength : 2.63E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.6657 105a -1.0807 2.62
103a -6.5214 105a -1.0807 89.46

8 singlet∆E (eV): 4.86Osc. strength : 5.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.5214 106a -0.8608 2.33
104a -6.0454 109a -0.3825 91.45

9 singlet∆E (eV): 4.91Osc. strength : 9.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 105a -1.0807 1.24
98a -7.3453 107a -0.6533 1.36
99a -7.0972 108a -0.5011 1.02
103a -6.5214 107a -0.6533 6.19
104a -6.0454 109a -0.3825 1.36
104a -6.0454 110a -0.3101 82.95

10 singlet∆E (eV): 4.93Osc. strength : 1.77E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0972 105a -1.0807 1
99a -7.0972 110a -0.3101 1.06
103a -6.5214 106a -0.8608 61.83
103a -6.5214 107a -0.6533 27.08
104a -6.0454 109a -0.3825 1.16

11 singlet∆E (eV): 5.02Osc. strength : 1.17E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.6842 107a -0.6533 1.23
102a -6.6657 106a -0.8608 1.74
102a -6.6657 107a -0.6533 2.14
103a -6.5214 106a -0.8608 23.42
103a -6.5214 107a -0.6533 53.44
104a -6.0454 110a -0.3101 7.21

12 singlet∆E (eV): 5.09Osc. strength : 8.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.5214 112a 0.0965 3.39
104a -6.0454 111a -0.1495 89.11
104a -6.0454 113a 0.2403 1.03

13 singlet∆E (eV): 5.10Osc. strength : 2.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2016 107a -0.6533 1.44
100a -6.8883 107a -0.6533 1.15
101a -6.6842 106a -0.8608 2.3
101a -6.6842 107a -0.6533 36.68
101a -6.6842 108a -0.5011 1.59
101a -6.6842 110a -0.3101 3.73
102a -6.6657 106a -0.8608 1.36
102a -6.6657 107a -0.6533 26.3
102a -6.6657 108a -0.5011 1.71
102a -6.6657 110a -0.3101 3.94

14 singlet∆E (eV): 5.13Osc. strength : 3.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5179 109a -0.3825 1.57
99a -7.0972 107a -0.6533 1.32
100a -6.8883 105a -1.0807 10.36
100a -6.8883 108a -0.5011 2.27
101a -6.6842 105a -1.0807 1
101a -6.6842 107a -0.6533 3.95
101a -6.6842 108a -0.5011 2.72
101a -6.6842 109a -0.3825 1.18
101a -6.6842 110a -0.3101 4.27
102a -6.6657 106a -0.8608 4.75

15 singlet∆E (eV): 5.14Osc. strength : 4.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.8883 105a -1.0807 70.39
101a -6.6842 105a -1.0807 2.51
101a -6.6842 106a -0.8608 3.52
101a -6.6842 107a -0.6533 2.34
101a -6.6842 108a -0.5011 1.01
102a -6.6657 105a -1.0807 4.3
102a -6.6657 107a -0.6533 4.63
103a -6.5214 108a -0.5011 1.18
103a -6.5214 110a -0.3101 1.04

16 singlet∆E (eV): 5.18Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5179 108a -0.5011 1.78
97a -7.5179 109a -0.3825 4.86
99a -7.0972 107a -0.6533 1.14
100a -6.8883 105a -1.0807 2.48
100a -6.8883 108a -0.5011 5.18
100a -6.8883 110a -0.3101 2.97
101a -6.6842 106a -0.8608 1.91
101a -6.6842 107a -0.6533 17.72
101a -6.6842 108a -0.5011 1.49
102a -6.6657 106a -0.8608 1.61

17 singlet∆E (eV): 5.24Osc. strength : 6.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5179 105a -1.0807 1.2
97a -7.5179 108a -0.5011 2.62
97a -7.5179 109a -0.3825 7.16
99a -7.0972 105a -1.0807 1.1
99a -7.0972 107a -0.6533 5.03
99a -7.0972 109a -0.3825 1.04
100a -6.8883 107a -0.6533 3.34
100a -6.8883 108a -0.5011 17.43
100a -6.8883 109a -0.3825 1.58
100a -6.8883 110a -0.3101 2.88

18 singlet∆E (eV): 5.27Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.6842 105a -1.0807 24.75
101a -6.6842 106a -0.8608 9.21
101a -6.6842 107a -0.6533 1.44
102a -6.6657 105a -1.0807 16.67
102a -6.6657 106a -0.8608 34.86
102a -6.6657 107a -0.6533 4.03
102a -6.6657 108a -0.5011 1.23
103a -6.5214 110a -0.3101 1.13

19 singlet∆E (eV): 5.29Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.8883 105a -1.0807 8.03
100a -6.8883 106a -0.8608 6.33
101a -6.6842 105a -1.0807 8.34
101a -6.6842 106a -0.8608 39.79
101a -6.6842 107a -0.6533 1.98
102a -6.6657 105a -1.0807 16.63
102a -6.6657 106a -0.8608 11.78

20 singlet∆E (eV): 5.33Osc. strength : 5.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0972 105a -1.0807 5.82
103a -6.5214 108a -0.5011 1.56
103a -6.5214 109a -0.3825 8.98
103a -6.5214 111a -0.1495 16.64
104a -6.0454 112a 0.0965 57.82

21 singlet∆E (eV): 5.33Osc. strength : 2.90E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3453 106a -0.8608 7.15
99a -7.0972 105a -1.0807 73.52
103a -6.5214 106a -0.8608 1.02
103a -6.5214 111a -0.1495 1.92
104a -6.0454 112a 0.0965 6.16

22 singlet∆E (eV): 5.35Osc. strength : 6.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.8883 106a -0.8608 51.24
100a -6.8883 107a -0.6533 28.53
101a -6.6842 105a -1.0807 2.69
101a -6.6842 106a -0.8608 2.14
102a -6.6657 105a -1.0807 1.36
102a -6.6657 106a -0.8608 2.11
103a -6.5214 109a -0.3825 1.85
104a -6.0454 112a 0.0965 1.6

23 singlet∆E (eV): 5.38Osc. strength : 1.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3453 108a -0.5011 2.05
98a -7.3453 109a -0.3825 1.55
100a -6.8883 107a -0.6533 5.1
100a -6.8883 108a -0.5011 4.86
103a -6.5214 108a -0.5011 21.89
103a -6.5214 109a -0.3825 34.23
103a -6.5214 110a -0.3101 13.4
103a -6.5214 111a -0.1495 2.46
104a -6.0454 112a 0.0965 5.47

24 singlet∆E (eV): 5.43Osc. strength : 5.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2016 107a -0.6533 2.48
100a -6.8883 106a -0.8608 33.97
100a -6.8883 107a -0.6533 46.42
100a -6.8883 110a -0.3101 1.59
103a -6.5214 109a -0.3825 5.43
103a -6.5214 110a -0.3101 1.22

25 singlet∆E (eV): 5.47Osc. strength : 8.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3453 105a -1.0807 42.08
99a -7.0972 106a -0.8608 42.93
103a -6.5214 108a -0.5011 1

26 singlet∆E (eV): 5.48Osc. strength : 3.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5179 109a -0.3825 2.48
98a -7.3453 105a -1.0807 3.43
98a -7.3453 109a -0.3825 1.22
99a -7.0972 106a -0.8608 1.71
100a -6.8883 107a -0.6533 2.15
100a -6.8883 108a -0.5011 12.52
100a -6.8883 109a -0.3825 4.94
100a -6.8883 110a -0.3101 4.06
101a -6.6842 108a -0.5011 2.23
102a -6.6657 108a -0.5011 1.44

27 singlet∆E (eV): 5.59Osc. strength : 2.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0972 107a -0.6533 1.8
100a -6.8883 110a -0.3101 5.12
101a -6.6842 107a -0.6533 6.58
101a -6.6842 112a 0.0965 19.46
102a -6.6657 108a -0.5011 15.39
102a -6.6657 109a -0.3825 1.47
102a -6.6657 110a -0.3101 3.9
102a -6.6657 111a -0.1495 29.02
102a -6.6657 113a 0.2403 1.65
103a -6.5214 111a -0.1495 3.43

28 singlet∆E (eV): 5.60Osc. strength : 5.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.1387 107a -0.6533 1.07
99a -7.0972 107a -0.6533 1.9
100a -6.8883 108a -0.5011 1.11
100a -6.8883 110a -0.3101 9.5
101a -6.6842 107a -0.6533 6.47
101a -6.6842 108a -0.5011 2.89
101a -6.6842 109a -0.3825 1.23
101a -6.6842 110a -0.3101 1.63
101a -6.6842 111a -0.1495 15.71
101a -6.6842 112a 0.0965 4.91

29 singlet∆E (eV): 5.60Osc. strength : 7.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0972 107a -0.6533 1.51
100a -6.8883 108a -0.5011 1.57
100a -6.8883 110a -0.3101 5.44
101a -6.6842 107a -0.6533 5.3
101a -6.6842 108a -0.5011 2.4
101a -6.6842 109a -0.3825 2.1
101a -6.6842 111a -0.1495 29.13
101a -6.6842 112a 0.0965 4.73
101a -6.6842 113a 0.2403 1.24
101a -6.6842 114a 0.3706 1.15

30 singlet∆E (eV): 5.64Osc. strength : 2.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3453 105a -1.0807 2.26
99a -7.0972 106a -0.8608 1.31
99a -7.0972 107a -0.6533 2.29
100a -6.8883 108a -0.5011 1.11
100a -6.8883 110a -0.3101 6.63
101a -6.6842 107a -0.6533 3.65
101a -6.6842 108a -0.5011 34.32
101a -6.6842 109a -0.3825 3.42
101a -6.6842 110a -0.3101 6.06
101a -6.6842 111a -0.1495 1.32

31 singlet∆E (eV): 5.66Osc. strength : 2.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3453 105a -1.0807 10.82
99a -7.0972 106a -0.8608 9.27
99a -7.0972 107a -0.6533 3.69
101a -6.6842 108a -0.5011 1.77
102a -6.6657 108a -0.5011 1.29
103a -6.5214 111a -0.1495 2.77
104a -6.0454 112a 0.0965 1.28
104a -6.0454 113a 0.2403 43.01
104a -6.0454 114a 0.3706 16.45
104a -6.0454 115a 0.5595 1.06

32 singlet∆E (eV): 5.67Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3453 105a -1.0807 15.38
99a -7.0972 106a -0.8608 18.65
99a -7.0972 107a -0.6533 7.39
101a -6.6842 108a -0.5011 9.36
101a -6.6842 111a -0.1495 1.07
102a -6.6657 107a -0.6533 1.16
102a -6.6657 108a -0.5011 5.56
103a -6.5214 110a -0.3101 1.34
104a -6.0454 113a 0.2403 18.31
104a -6.0454 114a 0.3706 11.04

33 singlet∆E (eV): 5.69Osc. strength : 3.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3453 105a -1.0807 5.38
98a -7.3453 106a -0.8608 1.59
99a -7.0972 106a -0.8608 5.9
99a -7.0972 107a -0.6533 2.04
99a -7.0972 111a -0.1495 1.2
100a -6.8883 108a -0.5011 4.56
100a -6.8883 109a -0.3825 3.13
100a -6.8883 110a -0.3101 7.24
101a -6.6842 108a -0.5011 11.59
102a -6.6657 108a -0.5011 17.3

34 singlet∆E (eV): 5.70Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3453 105a -1.0807 4.43
99a -7.0972 106a -0.8608 3.63
99a -7.0972 111a -0.1495 2.61
100a -6.8883 108a -0.5011 3.02
100a -6.8883 110a -0.3101 2.61
101a -6.6842 108a -0.5011 4.22
102a -6.6657 108a -0.5011 6.61
103a -6.5214 112a 0.0965 5.56
104a -6.0454 113a 0.2403 17.29
104a -6.0454 114a 0.3706 33.22

35 singlet∆E (eV): 5.73Osc. strength : 1.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0972 106a -0.8608 1.54
99a -7.0972 112a 0.0965 1.01
102a -6.6657 109a -0.3825 1.06
102a -6.6657 111a -0.1495 4.04
103a -6.5214 111a -0.1495 59.65
104a -6.0454 112a 0.0965 20.77
104a -6.0454 113a 0.2403 1.3
104a -6.0454 114a 0.3706 3.01

36 singlet∆E (eV): 5.75Osc. strength : 5.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5179 105a -1.0807 1.02
98a -7.3453 105a -1.0807 5.4
98a -7.3453 110a -0.3101 1.98
99a -7.0972 106a -0.8608 3.18
99a -7.0972 107a -0.6533 34.71
100a -6.8883 108a -0.5011 9.8
100a -6.8883 110a -0.3101 9.17
101a -6.6842 108a -0.5011 4.24
101a -6.6842 109a -0.3825 1.99
102a -6.6657 109a -0.3825 14

37 singlet∆E (eV): 5.77Osc. strength : 2.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5179 105a -1.0807 1.75
98a -7.3453 105a -1.0807 1.04
99a -7.0972 106a -0.8608 1.56
99a -7.0972 107a -0.6533 19.31
101a -6.6842 107a -0.6533 3.73
101a -6.6842 108a -0.5011 4.33
102a -6.6657 108a -0.5011 5.82
102a -6.6657 109a -0.3825 38.16
102a -6.6657 110a -0.3101 14.34
102a -6.6657 111a -0.1495 1.5

38 singlet∆E (eV): 5.78Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5179 105a -1.0807 19.48
98a -7.3453 106a -0.8608 21.04
99a -7.0972 105a -1.0807 2.78
99a -7.0972 107a -0.6533 2.93
99a -7.0972 108a -0.5011 1
101a -6.6842 108a -0.5011 4.3
101a -6.6842 109a -0.3825 24.7
101a -6.6842 110a -0.3101 8.34
102a -6.6657 107a -0.6533 1.88
102a -6.6657 108a -0.5011 2.13

39 singlet∆E (eV): 5.79Osc. strength : 2.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5179 105a -1.0807 27.9
98a -7.3453 106a -0.8608 14.1
99a -7.0972 105a -1.0807 1.37
99a -7.0972 106a -0.8608 1.18
100a -6.8883 108a -0.5011 1.21
101a -6.6842 108a -0.5011 3.93
101a -6.6842 109a -0.3825 26.67
101a -6.6842 110a -0.3101 11.11
102a -6.6657 107a -0.6533 2.07
102a -6.6657 108a -0.5011 1.97

40 singlet∆E (eV): 5.82Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5179 105a -1.0807 27.28
98a -7.3453 105a -1.0807 1.42
98a -7.3453 106a -0.8608 35.93
99a -7.0972 105a -1.0807 1.94
99a -7.0972 107a -0.6533 2.43
101a -6.6842 110a -0.3101 1.6
102a -6.6657 109a -0.3825 6.96
102a -6.6657 110a -0.3101 8.7
104a -6.0454 113a 0.2403 1.06
104a -6.0454 114a 0.3706 1.56

41 singlet∆E (eV): 5.82Osc. strength : 2.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5179 105a -1.0807 9.52
98a -7.3453 106a -0.8608 5.44
100a -6.8883 110a -0.3101 8.49
101a -6.6842 107a -0.6533 2.41
101a -6.6842 110a -0.3101 1.65
102a -6.6657 108a -0.5011 1.4
102a -6.6657 109a -0.3825 12.45
102a -6.6657 110a -0.3101 44.53
103a -6.5214 112a 0.0965 1.81

42 singlet∆E (eV): 5.83Osc. strength : 3.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5179 105a -1.0807 4.45
98a -7.3453 106a -0.8608 2.8
98a -7.3453 112a 0.0965 1.02
99a -7.0972 105a -1.0807 1.21
99a -7.0972 111a -0.1495 8.99
102a -6.6657 112a 0.0965 1.63
103a -6.5214 112a 0.0965 33.72
104a -6.0454 113a 0.2403 4.62
104a -6.0454 114a 0.3706 7.56
104a -6.0454 115a 0.5595 3.05

43 singlet∆E (eV): 5.84Osc. strength : 2.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.1387 107a -0.6533 1.41
100a -6.8883 110a -0.3101 1.88
101a -6.6842 108a -0.5011 2.15
101a -6.6842 109a -0.3825 28.4
101a -6.6842 110a -0.3101 49.39
101a -6.6842 111a -0.1495 1.79
102a -6.6657 107a -0.6533 1.33
102a -6.6657 109a -0.3825 3.91
102a -6.6657 110a -0.3101 1.66

44 singlet∆E (eV): 5.88Osc. strength : 7.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2016 107a -0.6533 2.79
96a -8.1387 105a -1.0807 19.15
96a -8.1387 106a -0.8608 1.93
96a -8.1387 107a -0.6533 23.63
96a -8.1387 108a -0.5011 7.58
96a -8.1387 109a -0.3825 4.3
96a -8.1387 110a -0.3101 8.65
97a -7.5179 108a -0.5011 1.35
98a -7.3453 107a -0.6533 4.59
100a -6.8883 107a -0.6533 1.04

45 singlet∆E (eV): 5.90Osc. strength : 6.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.1387 105a -1.0807 2
96a -8.1387 107a -0.6533 1.55
97a -7.5179 108a -0.5011 5.53
97a -7.5179 110a -0.3101 1.55
99a -7.0972 108a -0.5011 3.04
100a -6.8883 108a -0.5011 6.01
100a -6.8883 109a -0.3825 48.84
100a -6.8883 111a -0.1495 6.1
100a -6.8883 113a 0.2403 1.65
101a -6.6842 109a -0.3825 2.09

46 singlet∆E (eV): 5.95Osc. strength : 1.41E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 105a -1.0807 5.06
94a -8.3152 106a -0.8608 4.29
95a -8.2016 107a -0.6533 2.4
97a -7.5179 106a -0.8608 11.9
98a -7.3453 107a -0.6533 23.34
99a -7.0972 108a -0.5011 12.69
99a -7.0972 110a -0.3101 2.06
100a -6.8883 109a -0.3825 2.2
100a -6.8883 111a -0.1495 7.27
103a -6.5214 113a 0.2403 6.24

47 singlet∆E (eV): 5.96Osc. strength : 5.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2016 105a -1.0807 16.34
95a -8.2016 107a -0.6533 32.33
95a -8.2016 108a -0.5011 2.81
95a -8.2016 109a -0.3825 1.13
95a -8.2016 110a -0.3101 6.81
96a -8.1387 107a -0.6533 6.77
97a -7.5179 107a -0.6533 3.58
98a -7.3453 107a -0.6533 4.03
100a -6.8883 107a -0.6533 2.05
100a -6.8883 108a -0.5011 1.78

48 singlet∆E (eV): 5.97Osc. strength : 2.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 105a -1.0807 2.24
94a -8.3152 106a -0.8608 1.68
95a -8.2016 107a -0.6533 2.65
97a -7.5179 106a -0.8608 3.7
98a -7.3453 107a -0.6533 19.32
99a -7.0972 110a -0.3101 1.53
100a -6.8883 109a -0.3825 2.14
100a -6.8883 111a -0.1495 25.89
100a -6.8883 113a 0.2403 4.55
100a -6.8883 115a 0.5595 1.6

49 singlet∆E (eV): 6.00Osc. strength : 2.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2016 105a -1.0807 1.36
95a -8.2016 107a -0.6533 1
97a -7.5179 106a -0.8608 11.84
97a -7.5179 107a -0.6533 1.09
97a -7.5179 108a -0.5011 1.41
98a -7.3453 107a -0.6533 16.49
99a -7.0972 107a -0.6533 1.38
99a -7.0972 108a -0.5011 41.82
99a -7.0972 110a -0.3101 1.79
100a -6.8883 109a -0.3825 3.21

50 singlet∆E (eV): 6.00Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5179 106a -0.8608 17.51
97a -7.5179 107a -0.6533 3.92
99a -7.0972 108a -0.5011 14.99
100a -6.8883 109a -0.3825 1.95
100a -6.8883 111a -0.1495 6.56
100a -6.8883 113a 0.2403 1.96
103a -6.5214 112a 0.0965 3.4
103a -6.5214 114a 0.3706 6.17
104a -6.0454 115a 0.5595 5.76
104a -6.0454 116a 0.6256 18.01

51 singlet∆E (eV): 6.02Osc. strength : 4.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 105a -1.0807 1.53
94a -8.3152 106a -0.8608 1.03
97a -7.5179 106a -0.8608 32.32
97a -7.5179 107a -0.6533 10.77
98a -7.3453 107a -0.6533 6.11
99a -7.0972 108a -0.5011 7.46
100a -6.8883 111a -0.1495 2.01
103a -6.5214 112a 0.0965 3.53
103a -6.5214 114a 0.3706 3.45
104a -6.0454 115a 0.5595 4.67

52 singlet∆E (eV): 6.05Osc. strength : 3.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.1387 105a -1.0807 1.59
99a -7.0972 111a -0.1495 1
100a -6.8883 115a 0.5595 1.52
103a -6.5214 113a 0.2403 2.34
104a -6.0454 113a 0.2403 3.11
104a -6.0454 115a 0.5595 58.61
104a -6.0454 116a 0.6256 9.88
104a -6.0454 117a 0.6803 4.36
104a -6.0454 118a 0.7627 2.26
104a -6.0454 121a 1.0093 2.35

53 singlet∆E (eV): 6.06Osc. strength : 5.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.1387 105a -1.0807 4.03
96a -8.1387 106a -0.8608 2.86
98a -7.3453 111a -0.1495 6.08
99a -7.0972 112a 0.0965 5.02
100a -6.8883 111a -0.1495 6.29
100a -6.8883 113a 0.2403 1.5
103a -6.5214 112a 0.0965 1.79
103a -6.5214 114a 0.3706 8.34
103a -6.5214 117a 0.6803 1.55
104a -6.0454 115a 0.5595 7.57

54 singlet∆E (eV): 6.07Osc. strength : 9.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2016 106a -0.8608 1.39
96a -8.1387 105a -1.0807 29.09
96a -8.1387 106a -0.8608 21.99
96a -8.1387 107a -0.6533 7.31
96a -8.1387 108a -0.5011 3.27
96a -8.1387 109a -0.3825 1.63
96a -8.1387 110a -0.3101 4
97a -7.5179 107a -0.6533 2.16
98a -7.3453 107a -0.6533 1.64
99a -7.0972 108a -0.5011 3.57

55 singlet∆E (eV): 6.10Osc. strength : 2.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2016 105a -1.0807 2
96a -8.1387 105a -1.0807 2.12
96a -8.1387 106a -0.8608 2.42
98a -7.3453 107a -0.6533 1.28
98a -7.3453 108a -0.5011 10.66
99a -7.0972 108a -0.5011 3.35
99a -7.0972 109a -0.3825 56.08
99a -7.0972 110a -0.3101 11.2

56 singlet∆E (eV): 6.11Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3453 108a -0.5011 1.39
98a -7.3453 111a -0.1495 1.58
99a -7.0972 112a 0.0965 1.62
103a -6.5214 112a 0.0965 16.41
103a -6.5214 113a 0.2403 1.17
103a -6.5214 114a 0.3706 2.99
103a -6.5214 116a 0.6256 1.53
103a -6.5214 120a 0.9451 1.23
104a -6.0454 111a -0.1495 2.07
104a -6.0454 116a 0.6256 2.9

57 singlet∆E (eV): 6.13Osc. strength : 1.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2016 105a -1.0807 40.13
95a -8.2016 106a -0.8608 16
95a -8.2016 107a -0.6533 5.32
95a -8.2016 108a -0.5011 1.25
95a -8.2016 110a -0.3101 1.83
96a -8.1387 105a -1.0807 1.83
96a -8.1387 106a -0.8608 4.27
97a -7.5179 106a -0.8608 6.54
97a -7.5179 107a -0.6533 6.73
98a -7.3453 108a -0.5011 3.49

58 singlet∆E (eV): 6.14Osc. strength : 9.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3152 105a -1.0807 3.82
95a -8.2016 107a -0.6533 1.36
96a -8.1387 105a -1.0807 1.1
97a -7.5179 106a -0.8608 6.57
97a -7.5179 107a -0.6533 23.22
98a -7.3453 107a -0.6533 1.12
98a -7.3453 108a -0.5011 32.56
98a -7.3453 110a -0.3101 3.01
99a -7.0972 109a -0.3825 13.31
99a -7.0972 110a -0.3101 1.62

59 singlet∆E (eV): 6.15Osc. strength : 7.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 105a -1.0807 1.09
95a -8.2016 105a -1.0807 2.52
95a -8.2016 106a -0.8608 1.99
95a -8.2016 107a -0.6533 3.73
97a -7.5179 106a -0.8608 5.01
97a -7.5179 107a -0.6533 40.97
98a -7.3453 108a -0.5011 19.48
99a -7.0972 109a -0.3825 8.4
99a -7.0972 110a -0.3101 1.99

60 singlet∆E (eV): 6.16Osc. strength : 3.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2016 105a -1.0807 1.3
97a -7.5179 108a -0.5011 1.45
98a -7.3453 107a -0.6533 1.74
98a -7.3453 108a -0.5011 9.34
99a -7.0972 108a -0.5011 2.14
99a -7.0972 109a -0.3825 6.73
99a -7.0972 110a -0.3101 66.87
103a -6.5214 112a 0.0965 1.04

61 singlet∆E (eV): 6.18Osc. strength : 3.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2016 105a -1.0807 2.13
98a -7.3453 111a -0.1495 1.26
99a -7.0972 112a 0.0965 1.6
101a -6.6842 112a 0.0965 3.12
102a -6.6657 111a -0.1495 3.3
103a -6.5214 114a 0.3706 3.16
103a -6.5214 116a 0.6256 1.45
103a -6.5214 117a 0.6803 5.69
103a -6.5214 119a 0.9077 2.59
103a -6.5214 122a 1.0488 1.51

62 singlet∆E (eV): 6.19Osc. strength : 7.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.6842 111a -0.1495 7.88
101a -6.6842 112a 0.0965 20.75
101a -6.6842 116a 0.6256 2.12
101a -6.6842 118a 0.7627 1.14
102a -6.6657 111a -0.1495 26.23
102a -6.6657 112a 0.0965 11.49
102a -6.6657 113a 0.2403 1.05
102a -6.6657 116a 0.6256 4.9
102a -6.6657 117a 0.6803 2.25
102a -6.6657 118a 0.7627 1.22

63 singlet∆E (eV): 6.20Osc. strength : 7.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.8883 113a 0.2403 3.08
101a -6.6842 111a -0.1495 25.36
101a -6.6842 112a 0.0965 10.96
101a -6.6842 114a 0.3706 1.12
101a -6.6842 116a 0.6256 1.35
101a -6.6842 117a 0.6803 4.57
102a -6.6657 111a -0.1495 5.38
102a -6.6657 112a 0.0965 18.87
102a -6.6657 117a 0.6803 2.25
103a -6.5214 112a 0.0965 1.39

64 singlet∆E (eV): 6.20Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3453 112a 0.0965 1.28
99a -7.0972 111a -0.1495 9.35
99a -7.0972 112a 0.0965 1.04
100a -6.8883 111a -0.1495 1.28
100a -6.8883 115a 0.5595 1.8
101a -6.6842 111a -0.1495 2.46
102a -6.6657 112a 0.0965 2.65
103a -6.5214 113a 0.2403 2.33
103a -6.5214 118a 0.7627 1.31
103a -6.5214 119a 0.9077 3.29

65 singlet∆E (eV): 6.21Osc. strength : 2.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.8883 111a -0.1495 7.88
100a -6.8883 113a 0.2403 3.18
100a -6.8883 115a 0.5595 11.37
101a -6.6842 112a 0.0965 1.3
103a -6.5214 112a 0.0965 2.14
103a -6.5214 113a 0.2403 27
103a -6.5214 115a 0.5595 4.07
103a -6.5214 120a 0.9451 2.9
104a -6.0454 115a 0.5595 1.47
104a -6.0454 116a 0.6256 6.68

66 singlet∆E (eV): 6.23Osc. strength : 6.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3453 109a -0.3825 5.8
98a -7.3453 111a -0.1495 2.03
98a -7.3453 112a 0.0965 2.89
99a -7.0972 111a -0.1495 30.42
99a -7.0972 112a 0.0965 3.74
100a -6.8883 113a 0.2403 2.17
100a -6.8883 115a 0.5595 9.23
101a -6.6842 111a -0.1495 1.68
102a -6.6657 112a 0.0965 2.06
103a -6.5214 112a 0.0965 5.73

67 singlet∆E (eV): 6.24Osc. strength : 3.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3152 105a -1.0807 3.46
98a -7.3453 108a -0.5011 2.35
98a -7.3453 109a -0.3825 36.52
98a -7.3453 110a -0.3101 6.31
98a -7.3453 111a -0.1495 5.09
98a -7.3453 112a 0.0965 2.23
99a -7.0972 111a -0.1495 9.4
99a -7.0972 112a 0.0965 3.67
103a -6.5214 109a -0.3825 1.39
103a -6.5214 112a 0.0965 1.91

68 singlet∆E (eV): 6.26Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3453 108a -0.5011 2.9
98a -7.3453 109a -0.3825 3.63
98a -7.3453 110a -0.3101 11.44
98a -7.3453 111a -0.1495 5.91
99a -7.0972 112a 0.0965 3.08
100a -6.8883 115a 0.5595 1.3
103a -6.5214 114a 0.3706 3.65
103a -6.5214 120a 0.9451 1
104a -6.0454 113a 0.2403 1.47
104a -6.0454 115a 0.5595 1.66

69 singlet∆E (eV): 6.27Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3152 105a -1.0807 3.76
98a -7.3453 108a -0.5011 3.15
98a -7.3453 109a -0.3825 3.08
98a -7.3453 110a -0.3101 9.65
98a -7.3453 111a -0.1495 7.46
99a -7.0972 112a 0.0965 5.37
103a -6.5214 114a 0.3706 1.59
104a -6.0454 113a 0.2403 1.2
104a -6.0454 116a 0.6256 1.63
104a -6.0454 117a 0.6803 1.06

70 singlet∆E (eV): 6.28Osc. strength : 5.47E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0972 111a -0.1495 9.47
100a -6.8883 111a -0.1495 9.44
100a -6.8883 113a 0.2403 2.17
100a -6.8883 115a 0.5595 14.55
100a -6.8883 122a 1.0488 1.59
103a -6.5214 112a 0.0965 1.18
103a -6.5214 113a 0.2403 17.68
103a -6.5214 114a 0.3706 4.06
103a -6.5214 115a 0.5595 14.49
104a -6.0454 115a 0.5595 1.19

71 singlet∆E (eV): 6.30Osc. strength : 7.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5179 108a -0.5011 2.34
98a -7.3453 108a -0.5011 1.18
98a -7.3453 109a -0.3825 22.27
98a -7.3453 110a -0.3101 39.59
100a -6.8883 111a -0.1495 1.81
103a -6.5214 109a -0.3825 1.07
103a -6.5214 110a -0.3101 1.72
103a -6.5214 114a 0.3706 12.51
104a -6.0454 117a 0.6803 1.06
104a -6.0454 118a 0.7627 5.44

72 singlet∆E (eV): 6.33Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3453 109a -0.3825 8.66
98a -7.3453 110a -0.3101 4.82
98a -7.3453 111a -0.1495 7.78
99a -7.0972 111a -0.1495 2.41
99a -7.0972 112a 0.0965 5.93
100a -6.8883 111a -0.1495 2.93
100a -6.8883 113a 0.2403 2.03
101a -6.6842 114a 0.3706 2.11
101a -6.6842 118a 0.7627 1.2
101a -6.6842 119a 0.9077 1.28

73 singlet∆E (eV): 6.33Osc. strength : 3.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.6842 112a 0.0965 2.63
101a -6.6842 113a 0.2403 3.17
101a -6.6842 114a 0.3706 1.3
101a -6.6842 116a 0.6256 8.49
101a -6.6842 117a 0.6803 1.62
101a -6.6842 120a 0.9451 5.67
101a -6.6842 122a 1.0488 4.09
102a -6.6657 112a 0.0965 8.83
102a -6.6657 113a 0.2403 12.72
102a -6.6657 114a 0.3706 11.19

74 singlet∆E (eV): 6.34Osc. strength : 2.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3453 109a -0.3825 1.98
98a -7.3453 111a -0.1495 1.11
100a -6.8883 111a -0.1495 2.84
100a -6.8883 112a 0.0965 4.04
101a -6.6842 112a 0.0965 8.58
101a -6.6842 113a 0.2403 6.72
101a -6.6842 114a 0.3706 12.21
101a -6.6842 117a 0.6803 2.51
101a -6.6842 118a 0.7627 2.25
101a -6.6842 119a 0.9077 13.37

75 singlet∆E (eV): 6.36Osc. strength : 5.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3152 105a -1.0807 1.95
97a -7.5179 108a -0.5011 1.71
97a -7.5179 110a -0.3101 1.84
100a -6.8883 111a -0.1495 1.14
100a -6.8883 112a 0.0965 8.24
100a -6.8883 113a 0.2403 2.21
101a -6.6842 113a 0.2403 20.15
101a -6.6842 114a 0.3706 1.36
101a -6.6842 115a 0.5595 1.96
101a -6.6842 116a 0.6256 1.23

76 singlet∆E (eV): 6.37Osc. strength : 3.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 106a -0.8608 1.74
94a -8.3152 105a -1.0807 18.52
97a -7.5179 108a -0.5011 18.25
97a -7.5179 109a -0.3825 4.91
97a -7.5179 110a -0.3101 25.47
98a -7.3453 108a -0.5011 2
98a -7.3453 109a -0.3825 3.65
98a -7.3453 110a -0.3101 1.12
101a -6.6842 112a 0.0965 1.88
101a -6.6842 113a 0.2403 1.51

77 singlet∆E (eV): 6.39Osc. strength : 7.06E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3152 105a -1.0807 1.96
100a -6.8883 112a 0.0965 2.02
101a -6.6842 113a 0.2403 7.17
101a -6.6842 114a 0.3706 9.37
101a -6.6842 118a 0.7627 5.92
101a -6.6842 120a 0.9451 10.17
101a -6.6842 122a 1.0488 1.53
102a -6.6657 113a 0.2403 7.21
102a -6.6657 114a 0.3706 14.01
102a -6.6657 118a 0.7627 9.14

78 singlet∆E (eV): 6.40Osc. strength : 1.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3152 105a -1.0807 2.16
97a -7.5179 108a -0.5011 1.71
97a -7.5179 109a -0.3825 4.12
97a -7.5179 110a -0.3101 3.23
99a -7.0972 111a -0.1495 1.27
100a -6.8883 112a 0.0965 39.17
100a -6.8883 113a 0.2403 1.27
100a -6.8883 116a 0.6256 1.5
100a -6.8883 117a 0.6803 1.64
101a -6.6842 113a 0.2403 1.7

79 singlet∆E (eV): 6.40Osc. strength : 6.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3152 105a -1.0807 2.65
97a -7.5179 108a -0.5011 4.21
97a -7.5179 109a -0.3825 2.93
97a -7.5179 110a -0.3101 10.11
100a -6.8883 111a -0.1495 1.2
100a -6.8883 112a 0.0965 13.94
100a -6.8883 113a 0.2403 9.76
103a -6.5214 113a 0.2403 1.13
103a -6.5214 114a 0.3706 1.11
103a -6.5214 116a 0.6256 4.21

80 singlet∆E (eV): 6.42Osc. strength : 1.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3152 105a -1.0807 10.91
97a -7.5179 108a -0.5011 1.01
97a -7.5179 110a -0.3101 1.63
98a -7.3453 110a -0.3101 2.35
100a -6.8883 111a -0.1495 4.13
100a -6.8883 112a 0.0965 6.8
100a -6.8883 113a 0.2403 27.86
100a -6.8883 114a 0.3706 1.27
100a -6.8883 115a 0.5595 1.44
101a -6.6842 114a 0.3706 5.89

81 singlet∆E (eV): 6.43Osc. strength : 1.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3152 105a -1.0807 14.62
97a -7.5179 108a -0.5011 1.76
97a -7.5179 109a -0.3825 1.94
97a -7.5179 110a -0.3101 6.47
98a -7.3453 110a -0.3101 5.57
98a -7.3453 111a -0.1495 1.59
99a -7.0972 113a 0.2403 1.01
99a -7.0972 114a 0.3706 1.37
100a -6.8883 111a -0.1495 1.16
100a -6.8883 113a 0.2403 6.62

82 singlet∆E (eV): 6.45Osc. strength : 7.58E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.6842 112a 0.0965 2.45
101a -6.6842 113a 0.2403 11.05
101a -6.6842 114a 0.3706 5.07
101a -6.6842 117a 0.6803 2.38
101a -6.6842 118a 0.7627 1.54
101a -6.6842 120a 0.9451 1.07
102a -6.6657 112a 0.0965 1.49
102a -6.6657 113a 0.2403 26.9
102a -6.6657 114a 0.3706 27.18
102a -6.6657 115a 0.5595 2.67

83 singlet∆E (eV): 6.48Osc. strength : 4.44E-06

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.8883 112a 0.0965 4.45
100a -6.8883 113a 0.2403 8.19
100a -6.8883 115a 0.5595 1.21
101a -6.6842 112a 0.0965 1.14
101a -6.6842 113a 0.2403 18.7
101a -6.6842 114a 0.3706 26.35
101a -6.6842 115a 0.5595 3.08
101a -6.6842 119a 0.9077 3.93
101a -6.6842 125a 1.3700 1.23
102a -6.6657 112a 0.0965 2.19

84 singlet∆E (eV): 6.51Osc. strength : 1.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2016 105a -1.0807 5.04
96a -8.1387 105a -1.0807 18.23
96a -8.1387 106a -0.8608 43.45
96a -8.1387 108a -0.5011 1.34
96a -8.1387 110a -0.3101 1.8
99a -7.0972 114a 0.3706 1.44
103a -6.5214 116a 0.6256 6.55
103a -6.5214 118a 0.7627 3.65
104a -6.0454 119a 0.9077 1.39
104a -6.0454 122a 1.0488 2.09

85 singlet∆E (eV): 6.52Osc. strength : 2.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3152 105a -1.0807 7.29
95a -8.2016 106a -0.8608 1.36
96a -8.1387 105a -1.0807 7.15
96a -8.1387 106a -0.8608 13.55
99a -7.0972 113a 0.2403 2.78
99a -7.0972 114a 0.3706 3.03
100a -6.8883 112a 0.0965 1.53
103a -6.5214 116a 0.6256 14.78
103a -6.5214 118a 0.7627 8.03
104a -6.0454 119a 0.9077 3.84

86 singlet∆E (eV): 6.54Osc. strength : 2.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5179 108a -0.5011 3.09
97a -7.5179 109a -0.3825 10.88
97a -7.5179 111a -0.1495 31.95
97a -7.5179 113a 0.2403 9.62
97a -7.5179 114a 0.3706 2.34
97a -7.5179 115a 0.5595 2.94
98a -7.3453 111a -0.1495 2.53
98a -7.3453 112a 0.0965 1.77
99a -7.0972 111a -0.1495 1.82
99a -7.0972 113a 0.2403 3.48

87 singlet∆E (eV): 6.57Osc. strength : 1.38E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 105a -1.0807 1.39
95a -8.2016 105a -1.0807 1
95a -8.2016 106a -0.8608 4.77
97a -7.5179 108a -0.5011 1.27
97a -7.5179 109a -0.3825 2.97
97a -7.5179 111a -0.1495 2.8
100a -6.8883 113a 0.2403 1.66
100a -6.8883 115a 0.5595 3.9
103a -6.5214 115a 0.5595 19.22
103a -6.5214 116a 0.6256 6.28

88 singlet∆E (eV): 6.58Osc. strength : 6.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3152 105a -1.0807 2.01
94a -8.3152 106a -0.8608 1.06
95a -8.2016 105a -1.0807 16.51
95a -8.2016 106a -0.8608 60.35
95a -8.2016 108a -0.5011 2.84
95a -8.2016 110a -0.3101 1.12
96a -8.1387 105a -1.0807 2.01
97a -7.5179 111a -0.1495 2.73
103a -6.5214 115a 0.5595 1.43

89 singlet∆E (eV): 6.59Osc. strength : 3.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 105a -1.0807 1.13
98a -7.3453 111a -0.1495 11.73
100a -6.8883 115a 0.5595 1.14
103a -6.5214 116a 0.6256 5.16
103a -6.5214 117a 0.6803 44.7
103a -6.5214 118a 0.7627 6.62
103a -6.5214 119a 0.9077 1.36
103a -6.5214 120a 0.9451 1.27
103a -6.5214 121a 1.0093 3.05
103a -6.5214 122a 1.0488 2

90 singlet∆E (eV): 6.61Osc. strength : 1.42E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5179 109a -0.3825 7.99
98a -7.3453 112a 0.0965 1.11
99a -7.0972 111a -0.1495 1.68
100a -6.8883 108a -0.5011 1.1
100a -6.8883 110a -0.3101 1.23
100a -6.8883 114a 0.3706 11.8
100a -6.8883 115a 0.5595 3.61
102a -6.6657 114a 0.3706 1.23
103a -6.5214 115a 0.5595 6.42
103a -6.5214 116a 0.6256 7.02

91 singlet∆E (eV): 6.63Osc. strength : 2.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5179 109a -0.3825 1.66
97a -7.5179 111a -0.1495 1.05
98a -7.3453 111a -0.1495 2.31
100a -6.8883 113a 0.2403 2.76
100a -6.8883 114a 0.3706 58.99
100a -6.8883 119a 0.9077 1.43
101a -6.6842 113a 0.2403 1.05
103a -6.5214 116a 0.6256 3.2
103a -6.5214 117a 0.6803 1.08
104a -6.0454 123a 1.2429 1.87

92 singlet∆E (eV): 6.65Osc. strength : 1.71E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2016 108a -0.5011 4.92
97a -7.5179 108a -0.5011 2.65
97a -7.5179 109a -0.3825 19.14
97a -7.5179 111a -0.1495 16.97
97a -7.5179 113a 0.2403 3.02
99a -7.0972 112a 0.0965 1.02
99a -7.0972 113a 0.2403 1.66
100a -6.8883 108a -0.5011 3.72
100a -6.8883 109a -0.3825 1.14
100a -6.8883 110a -0.3101 4.65

93 singlet∆E (eV): 6.67Osc. strength : 1.06E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 105a -1.0807 2.49
94a -8.3152 106a -0.8608 2.26
97a -7.5179 111a -0.1495 3.13
98a -7.3453 111a -0.1495 26
98a -7.3453 114a 0.3706 1.23
98a -7.3453 117a 0.6803 1.08
99a -7.0972 112a 0.0965 37.67
103a -6.5214 115a 0.5595 1.3
103a -6.5214 116a 0.6256 2
103a -6.5214 120a 0.9451 2.06

94 singlet∆E (eV): 6.69Osc. strength : 5.67E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 105a -1.0807 16.62
94a -8.3152 106a -0.8608 11.75
94a -8.3152 107a -0.6533 3.09
95a -8.2016 109a -0.3825 1.14
96a -8.1387 108a -0.5011 1.9
97a -7.5179 108a -0.5011 1.96
97a -7.5179 111a -0.1495 1.71
98a -7.3453 107a -0.6533 3.21
98a -7.3453 111a -0.1495 2.63
99a -7.0972 110a -0.3101 1.03

95 singlet∆E (eV): 6.70Osc. strength : 2.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3152 106a -0.8608 1.51
94a -8.3152 107a -0.6533 2.34
100a -6.8883 113a 0.2403 1.46
100a -6.8883 114a 0.3706 7.06
100a -6.8883 115a 0.5595 1.09
101a -6.6842 113a 0.2403 5.6
101a -6.6842 115a 0.5595 4.38
101a -6.6842 116a 0.6256 4.05
101a -6.6842 117a 0.6803 1.06
101a -6.6842 123a 1.2429 1.06

96 singlet∆E (eV): 6.72Osc. strength : 8.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3453 111a -0.1495 1.23
99a -7.0972 112a 0.0965 1.41
100a -6.8883 115a 0.5595 3.44
101a -6.6842 113a 0.2403 1.24
101a -6.6842 114a 0.3706 1.29
101a -6.6842 116a 0.6256 7.08
102a -6.6657 113a 0.2403 3.06
102a -6.6657 115a 0.5595 2.31
102a -6.6657 116a 0.6256 4.36
102a -6.6657 121a 1.0093 1.43

97 singlet∆E (eV): 6.73Osc. strength : 6.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 105a -1.0807 4.21
96a -8.1387 108a -0.5011 1.83
100a -6.8883 115a 0.5595 1.12
101a -6.6842 115a 0.5595 3.43
101a -6.6842 116a 0.6256 11.16
101a -6.6842 123a 1.2429 1.31
102a -6.6657 113a 0.2403 5.91
102a -6.6657 115a 0.5595 12.85
102a -6.6657 116a 0.6256 1.71
103a -6.5214 115a 0.5595 8.15

98 singlet∆E (eV): 6.73Osc. strength : 7.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3152 106a -0.8608 1.13
94a -8.3152 107a -0.6533 1.23
98a -7.3453 112a 0.0965 1.5
99a -7.0972 117a 0.6803 1.51
100a -6.8883 113a 0.2403 1.06
100a -6.8883 115a 0.5595 1.76
101a -6.6842 113a 0.2403 6.52
101a -6.6842 114a 0.3706 1.35
101a -6.6842 115a 0.5595 8.17
101a -6.6842 121a 1.0093 1.04

99 singlet∆E (eV): 6.75Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3453 112a 0.0965 3.13
99a -7.0972 113a 0.2403 1.05
99a -7.0972 114a 0.3706 1.02
101a -6.6842 113a 0.2403 1.66
101a -6.6842 116a 0.6256 1.33
102a -6.6657 116a 0.6256 7.94
103a -6.5214 118a 0.7627 16.06
103a -6.5214 119a 0.9077 5.72
104a -6.0454 122a 1.0488 3.12
104a -6.0454 124a 1.2589 25.27

100 singlet∆E (eV): 6.76Osc. strength : 8.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 105a -1.0807 10.52
94a -8.3152 106a -0.8608 10.24
94a -8.3152 107a -0.6533 10.9
95a -8.2016 107a -0.6533 3.52
95a -8.2016 108a -0.5011 3.04
95a -8.2016 109a -0.3825 1.98
96a -8.1387 107a -0.6533 3.43
96a -8.1387 108a -0.5011 6.91
96a -8.1387 110a -0.3101 1.83
98a -7.3453 112a 0.0965 3.27

101 singlet∆E (eV): 6.76Osc. strength : 3.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3152 106a -0.8608 2.81
94a -8.3152 107a -0.6533 1.67
97a -7.5179 111a -0.1495 1.07
98a -7.3453 112a 0.0965 9.17
99a -7.0972 111a -0.1495 1.76
100a -6.8883 117a 0.6803 1.77
101a -6.6842 113a 0.2403 1.1
101a -6.6842 114a 0.3706 3.82
101a -6.6842 115a 0.5595 11.78
101a -6.6842 116a 0.6256 1.03

102 singlet∆E (eV): 6.77Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 105a -1.0807 1.15
94a -8.3152 106a -0.8608 3.15
94a -8.3152 107a -0.6533 1.41
96a -8.1387 107a -0.6533 1.96
96a -8.1387 108a -0.5011 2.32
98a -7.3453 112a 0.0965 1.26
99a -7.0972 112a 0.0965 1.07
99a -7.0972 113a 0.2403 1.57
99a -7.0972 116a 0.6256 1.01
99a -7.0972 119a 0.9077 3.36

103 singlet∆E (eV): 6.78Osc. strength : 3.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3152 106a -0.8608 2.23
94a -8.3152 107a -0.6533 1.49
99a -7.0972 118a 0.7627 1.07
99a -7.0972 120a 0.9451 1.6
100a -6.8883 115a 0.5595 1.03
100a -6.8883 117a 0.6803 1.3
101a -6.6842 115a 0.5595 2.76
101a -6.6842 116a 0.6256 2.07
101a -6.6842 117a 0.6803 3.25
102a -6.6657 114a 0.3706 1.49

104 singlet∆E (eV): 6.78Osc. strength : 1.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2016 108a -0.5011 3.52
96a -8.1387 107a -0.6533 7.58
96a -8.1387 108a -0.5011 3.76
96a -8.1387 110a -0.3101 2.46
97a -7.5179 111a -0.1495 2.49
98a -7.3453 112a 0.0965 3.34
98a -7.3453 116a 0.6256 1.48
99a -7.0972 111a -0.1495 1.09
99a -7.0972 113a 0.2403 19.79
99a -7.0972 114a 0.3706 14.42

105 singlet∆E (eV): 6.79Osc. strength : 2.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 105a -1.0807 11.28
94a -8.3152 106a -0.8608 12.68
94a -8.3152 107a -0.6533 2.95
95a -8.2016 108a -0.5011 1.99
96a -8.1387 107a -0.6533 9.39
96a -8.1387 108a -0.5011 4.46
96a -8.1387 109a -0.3825 1.07
96a -8.1387 110a -0.3101 2.31
98a -7.3453 112a 0.0965 8.99
99a -7.0972 113a 0.2403 3.09

106 singlet∆E (eV): 6.80Osc. strength : 1.14E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 105a -1.0807 3.29
95a -8.2016 107a -0.6533 1.61
95a -8.2016 108a -0.5011 1.41
96a -8.1387 107a -0.6533 14.47
96a -8.1387 108a -0.5011 8.17
96a -8.1387 109a -0.3825 2.64
96a -8.1387 110a -0.3101 4.15
97a -7.5179 111a -0.1495 1.09
98a -7.3453 112a 0.0965 13.64
99a -7.0972 111a -0.1495 2.1

107 singlet∆E (eV): 6.81Osc. strength : 2.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0972 113a 0.2403 1.46
99a -7.0972 114a 0.3706 4.32
100a -6.8883 112a 0.0965 1.33
100a -6.8883 117a 0.6803 1.31
101a -6.6842 112a 0.0965 1.67
101a -6.6842 115a 0.5595 4.8
101a -6.6842 117a 0.6803 16.58
101a -6.6842 118a 0.7627 9.25
101a -6.6842 119a 0.9077 1.11
101a -6.6842 121a 1.0093 3.58

108 singlet∆E (eV): 6.82Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3453 112a 0.0965 2.71
98a -7.3453 113a 0.2403 3.53
98a -7.3453 114a 0.3706 4.6
99a -7.0972 113a 0.2403 7.68
99a -7.0972 116a 0.6256 3.76
100a -6.8883 115a 0.5595 1.03
100a -6.8883 116a 0.6256 1.57
100a -6.8883 117a 0.6803 2.04
101a -6.6842 118a 0.7627 1.02
102a -6.6657 118a 0.7627 3.21

109 singlet∆E (eV): 6.82Osc. strength : 6.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 105a -1.0807 11.16
94a -8.3152 106a -0.8608 4.75
95a -8.2016 106a -0.8608 1.46
95a -8.2016 107a -0.6533 5.02
95a -8.2016 108a -0.5011 51.86
96a -8.1387 108a -0.5011 3.93
97a -7.5179 108a -0.5011 1.67
97a -7.5179 109a -0.3825 2.22
97a -7.5179 111a -0.1495 1.16
104a -6.0454 125a 1.3700 1.47

110 singlet∆E (eV): 6.82Osc. strength : 8.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 105a -1.0807 2.9
93a -8.4991 107a -0.6533 1.07
94a -8.3152 106a -0.8608 2.42
95a -8.2016 109a -0.3825 2.18
97a -7.5179 108a -0.5011 1.99
97a -7.5179 110a -0.3101 3.13
98a -7.3453 114a 0.3706 1.41
99a -7.0972 114a 0.3706 3.69
100a -6.8883 116a 0.6256 1.7
101a -6.6842 114a 0.3706 4.03

111 singlet∆E (eV): 6.84Osc. strength : 2.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3152 106a -0.8608 1.47
94a -8.3152 107a -0.6533 1.76
98a -7.3453 112a 0.0965 9.73
98a -7.3453 113a 0.2403 5.36
98a -7.3453 114a 0.3706 10.61
99a -7.0972 113a 0.2403 6.67
99a -7.0972 114a 0.3706 3.09
99a -7.0972 115a 0.5595 1.51
99a -7.0972 116a 0.6256 5.15
99a -7.0972 118a 0.7627 3.71

112 singlet∆E (eV): 6.85Osc. strength : 4.00E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 105a -1.0807 2.41
94a -8.3152 106a -0.8608 1.82
95a -8.2016 108a -0.5011 4.33
95a -8.2016 109a -0.3825 12.99
95a -8.2016 110a -0.3101 1.22
97a -7.5179 108a -0.5011 8.1
97a -7.5179 109a -0.3825 3.03
97a -7.5179 110a -0.3101 14.49
99a -7.0972 113a 0.2403 3.13
99a -7.0972 116a 0.6256 1

113 singlet∆E (eV): 6.87Osc. strength : 8.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 105a -1.0807 2.37
94a -8.3152 107a -0.6533 8.96
95a -8.2016 109a -0.3825 2.1
97a -7.5179 110a -0.3101 1.31
97a -7.5179 111a -0.1495 2.69
98a -7.3453 112a 0.0965 5.28
98a -7.3453 113a 0.2403 6.95
98a -7.3453 114a 0.3706 2.46
99a -7.0972 113a 0.2403 9.37
99a -7.0972 114a 0.3706 10.71

114 singlet∆E (eV): 6.88Osc. strength : 2.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 106a -0.8608 4.26
98a -7.3453 112a 0.0965 3.71
100a -6.8883 116a 0.6256 7.34
100a -6.8883 117a 0.6803 2.49
101a -6.6842 114a 0.3706 1.27
101a -6.6842 115a 0.5595 2.66
101a -6.6842 117a 0.6803 1.49
101a -6.6842 118a 0.7627 18.35
101a -6.6842 119a 0.9077 1.59
101a -6.6842 121a 1.0093 6.18

115 singlet∆E (eV): 6.89Osc. strength : 1.49E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 106a -0.8608 2.53
94a -8.3152 106a -0.8608 8.57
94a -8.3152 107a -0.6533 17.1
96a -8.1387 107a -0.6533 1.6
96a -8.1387 109a -0.3825 8.8
97a -7.5179 108a -0.5011 1.64
97a -7.5179 110a -0.3101 4.16
98a -7.3453 113a 0.2403 1.43
98a -7.3453 114a 0.3706 2.58
99a -7.0972 113a 0.2403 2.94

116 singlet∆E (eV): 6.90Osc. strength : 4.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 105a -1.0807 1
94a -8.3152 106a -0.8608 3.28
94a -8.3152 107a -0.6533 17.19
95a -8.2016 108a -0.5011 1.85
96a -8.1387 109a -0.3825 5.8
97a -7.5179 108a -0.5011 1.22
97a -7.5179 110a -0.3101 1.25
99a -7.0972 113a 0.2403 7.05
99a -7.0972 114a 0.3706 6.4
100a -6.8883 116a 0.6256 13

117 singlet∆E (eV): 6.91Osc. strength : 6.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 106a -0.8608 16.04
94a -8.3152 105a -1.0807 2.03
95a -8.2016 109a -0.3825 1.3
99a -7.0972 113a 0.2403 1.76
100a -6.8883 117a 0.6803 1.39
101a -6.6842 115a 0.5595 15.49
101a -6.6842 117a 0.6803 9
101a -6.6842 118a 0.7627 1.35
102a -6.6657 115a 0.5595 16.18
102a -6.6657 116a 0.6256 3.56

118 singlet∆E (eV): 6.91Osc. strength : 2.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 106a -0.8608 16.92
93a -8.4991 107a -0.6533 1.77
94a -8.3152 105a -1.0807 1.88
95a -8.2016 109a -0.3825 1.16
99a -7.0972 114a 0.3706 1.25
100a -6.8883 114a 0.3706 1.26
100a -6.8883 115a 0.5595 2.52
100a -6.8883 116a 0.6256 1.14
100a -6.8883 117a 0.6803 9.23
100a -6.8883 118a 0.7627 2.21

119 singlet∆E (eV): 6.92Osc. strength : 6.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 106a -0.8608 26.26
93a -8.4991 107a -0.6533 2.14
94a -8.3152 105a -1.0807 2.22
98a -7.3453 113a 0.2403 2.51
100a -6.8883 115a 0.5595 2.28
100a -6.8883 117a 0.6803 4.36
100a -6.8883 119a 0.9077 1.84
100a -6.8883 120a 0.9451 1.55
101a -6.6842 118a 0.7627 1.47
102a -6.6657 118a 0.7627 2.23

120 singlet∆E (eV): 6.94Osc. strength : 3.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2016 107a -0.6533 15.09
95a -8.2016 109a -0.3825 21.17
95a -8.2016 110a -0.3101 35.03
96a -8.1387 108a -0.5011 1.78
96a -8.1387 109a -0.3825 3.26
96a -8.1387 110a -0.3101 4.39
100a -6.8883 117a 0.6803 2.79

121 singlet∆E (eV): 6.95Osc. strength : 5.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 106a -0.8608 1.98
95a -8.2016 110a -0.3101 2.73
97a -7.5179 112a 0.0965 4.03
98a -7.3453 113a 0.2403 4.36
99a -7.0972 116a 0.6256 1.01
100a -6.8883 115a 0.5595 1.39
100a -6.8883 116a 0.6256 6.62
100a -6.8883 117a 0.6803 10.46
100a -6.8883 118a 0.7627 2
100a -6.8883 120a 0.9451 1.45

122 singlet∆E (eV): 6.96Osc. strength : 8.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.8883 116a 0.6256 14.81
100a -6.8883 117a 0.6803 1.02
101a -6.6842 115a 0.5595 9.06
101a -6.6842 116a 0.6256 11.88
101a -6.6842 117a 0.6803 5.86
101a -6.6842 118a 0.7627 6.59
101a -6.6842 119a 0.9077 1.38
101a -6.6842 121a 1.0093 1.5
101a -6.6842 123a 1.2429 1.06
102a -6.6657 115a 0.5595 7.01

123 singlet∆E (eV): 6.96Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 106a -0.8608 2.09
94a -8.3152 108a -0.5011 1.21
95a -8.2016 110a -0.3101 4.78
96a -8.1387 110a -0.3101 1.23
97a -7.5179 112a 0.0965 3.33
100a -6.8883 117a 0.6803 2.42
101a -6.6842 115a 0.5595 1.37
101a -6.6842 116a 0.6256 1.44
101a -6.6842 118a 0.7627 7.51
101a -6.6842 120a 0.9451 3.44

124 singlet∆E (eV): 6.97Osc. strength : 6.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 107a -0.6533 1.28
96a -8.1387 108a -0.5011 2.41
96a -8.1387 109a -0.3825 5.47
97a -7.5179 112a 0.0965 30.19
97a -7.5179 113a 0.2403 1
97a -7.5179 116a 0.6256 2.25
97a -7.5179 117a 0.6803 1.63
98a -7.3453 113a 0.2403 2.27
98a -7.3453 114a 0.3706 6.14
99a -7.0972 116a 0.6256 1.34

125 singlet∆E (eV): 6.99Osc. strength : 1.54E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3152 106a -0.8608 1.56
94a -8.3152 107a -0.6533 3.67
95a -8.2016 109a -0.3825 5.06
95a -8.2016 110a -0.3101 5.13
96a -8.1387 108a -0.5011 1.07
96a -8.1387 109a -0.3825 8.43
97a -7.5179 112a 0.0965 1.17
100a -6.8883 116a 0.6256 3.76
100a -6.8883 117a 0.6803 9.06
100a -6.8883 118a 0.7627 1.05

126 singlet∆E (eV): 6.99Osc. strength : 9.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3152 107a -0.6533 4.71
94a -8.3152 108a -0.5011 1.6
95a -8.2016 109a -0.3825 1.51
95a -8.2016 110a -0.3101 4.59
96a -8.1387 109a -0.3825 6.71
97a -7.5179 111a -0.1495 1.52
97a -7.5179 112a 0.0965 3.43
97a -7.5179 113a 0.2403 20.35
97a -7.5179 115a 0.5595 8.65
98a -7.3453 113a 0.2403 3.2

127 singlet∆E (eV): 7.00Osc. strength : 9.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 107a -0.6533 1.48
94a -8.3152 106a -0.8608 1.01
94a -8.3152 107a -0.6533 1.96
94a -8.3152 108a -0.5011 2.94
95a -8.2016 109a -0.3825 5.33
95a -8.2016 110a -0.3101 6.31
96a -8.1387 109a -0.3825 3.6
96a -8.1387 110a -0.3101 1.42
97a -7.5179 112a 0.0965 1.75
97a -7.5179 113a 0.2403 13.68

128 singlet∆E (eV): 7.01Osc. strength : 6.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 107a -0.6533 2.79
94a -8.3152 106a -0.8608 1.54
94a -8.3152 107a -0.6533 1.78
94a -8.3152 108a -0.5011 4.43
96a -8.1387 108a -0.5011 5.49
96a -8.1387 109a -0.3825 3.46
97a -7.5179 108a -0.5011 1.13
97a -7.5179 110a -0.3101 1.85
97a -7.5179 112a 0.0965 24.31
97a -7.5179 115a 0.5595 3.98

129 singlet∆E (eV): 7.02Osc. strength : 2.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 106a -0.8608 3.05
93a -8.4991 107a -0.6533 1.39
94a -8.3152 108a -0.5011 3.91
95a -8.2016 108a -0.5011 1.71
95a -8.2016 109a -0.3825 6.9
96a -8.1387 108a -0.5011 15.68
96a -8.1387 109a -0.3825 4.03
96a -8.1387 110a -0.3101 9.45
97a -7.5179 110a -0.3101 2.12
97a -7.5179 112a 0.0965 1.47

130 singlet∆E (eV): 7.03Osc. strength : 5.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 107a -0.6533 5.55
94a -8.3152 108a -0.5011 2.62
95a -8.2016 109a -0.3825 2.52
96a -8.1387 108a -0.5011 1.24
97a -7.5179 112a 0.0965 2.93
98a -7.3453 114a 0.3706 1.6
102a -6.6657 120a 0.9451 1.24
102a -6.6657 121a 1.0093 1.17
103a -6.5214 120a 0.9451 2.52
103a -6.5214 121a 1.0093 3.18

131 singlet∆E (eV): 7.05Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3152 108a -0.5011 5.62
95a -8.2016 108a -0.5011 1.74
95a -8.2016 109a -0.3825 5.04
95a -8.2016 110a -0.3101 9.07
96a -8.1387 108a -0.5011 10.19
96a -8.1387 109a -0.3825 16.91
96a -8.1387 110a -0.3101 33.93
96a -8.1387 111a -0.1495 3.84

132 singlet∆E (eV): 7.05Osc. strength : 3.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 106a -0.8608 1.37
93a -8.4991 107a -0.6533 3.53
95a -8.2016 109a -0.3825 1.66
96a -8.1387 109a -0.3825 1.36
97a -7.5179 111a -0.1495 14.54
97a -7.5179 112a 0.0965 4.66
97a -7.5179 113a 0.2403 25.28
97a -7.5179 114a 0.3706 2.38
97a -7.5179 115a 0.5595 16.13
97a -7.5179 117a 0.6803 1.31

133 singlet∆E (eV): 7.07Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 106a -0.8608 2.74
93a -8.4991 107a -0.6533 16.58
95a -8.2016 109a -0.3825 1.98
96a -8.1387 108a -0.5011 1.42
96a -8.1387 110a -0.3101 2.04
98a -7.3453 114a 0.3706 1.69
100a -6.8883 116a 0.6256 7.81
100a -6.8883 117a 0.6803 5.85
100a -6.8883 118a 0.7627 33.33
100a -6.8883 120a 0.9451 3.38

134 singlet∆E (eV): 7.09Osc. strength : 8.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 106a -0.8608 1.16
93a -8.4991 107a -0.6533 44.1
95a -8.2016 109a -0.3825 1.26
97a -7.5179 113a 0.2403 3.34
98a -7.3453 113a 0.2403 5
98a -7.3453 114a 0.3706 4.61
99a -7.0972 117a 0.6803 2.27
100a -6.8883 116a 0.6256 2.83
100a -6.8883 117a 0.6803 2.99
100a -6.8883 118a 0.7627 10.06

135 singlet∆E (eV): 7.10Osc. strength : 1.61E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9712 109a -0.3825 1.32
93a -8.4991 107a -0.6533 1.41
94a -8.3152 108a -0.5011 57.4
94a -8.3152 110a -0.3101 4.85
95a -8.2016 109a -0.3825 6.06
95a -8.2016 110a -0.3101 2.59
96a -8.1387 111a -0.1495 4.27
97a -7.5179 108a -0.5011 1.83
97a -7.5179 110a -0.3101 2.33
98a -7.3453 113a 0.2403 1.21

136 singlet∆E (eV): 7.11Osc. strength : 8.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3453 113a 0.2403 2.21
98a -7.3453 114a 0.3706 1.84
99a -7.0972 115a 0.5595 1.09
99a -7.0972 118a 0.7627 2.34
100a -6.8883 115a 0.5595 1.76
100a -6.8883 116a 0.6256 1.03
100a -6.8883 118a 0.7627 1.43
100a -6.8883 119a 0.9077 5.49
100a -6.8883 120a 0.9451 2.14
100a -6.8883 122a 1.0488 7.44

137 singlet∆E (eV): 7.11Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.1387 109a -0.3825 1.6
98a -7.3453 114a 0.3706 3.85
100a -6.8883 115a 0.5595 1.26
100a -6.8883 118a 0.7627 7.98
100a -6.8883 119a 0.9077 3.24
100a -6.8883 122a 1.0488 5.52
101a -6.6842 115a 0.5595 1.22
101a -6.6842 118a 0.7627 1.36
101a -6.6842 119a 0.9077 8.14
101a -6.6842 120a 0.9451 5.84

138 singlet∆E (eV): 7.12Osc. strength : 9.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3453 113a 0.2403 1.15
98a -7.3453 114a 0.3706 8.34
99a -7.0972 116a 0.6256 1.61
100a -6.8883 118a 0.7627 2.17
101a -6.6842 116a 0.6256 2.71
101a -6.6842 118a 0.7627 1.35
101a -6.6842 119a 0.9077 2.63
101a -6.6842 121a 1.0093 1.12
101a -6.6842 123a 1.2429 4.14
102a -6.6657 115a 0.5595 1.88

139 singlet∆E (eV): 7.15Osc. strength : 1.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5179 115a 0.5595 2.19
98a -7.3453 112a 0.0965 1.11
98a -7.3453 113a 0.2403 8
98a -7.3453 114a 0.3706 3.91
98a -7.3453 119a 0.9077 2.11
99a -7.0972 115a 0.5595 9.04
99a -7.0972 116a 0.6256 18.54
99a -7.0972 117a 0.6803 10.84
99a -7.0972 118a 0.7627 1.17
100a -6.8883 119a 0.9077 1.5

140 singlet∆E (eV): 7.15Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9712 109a -0.3825 1.72
94a -8.3152 109a -0.3825 3.31
97a -7.5179 112a 0.0965 1.24
98a -7.3453 112a 0.0965 1.41
98a -7.3453 116a 0.6256 2.57
99a -7.0972 113a 0.2403 1.23
99a -7.0972 115a 0.5595 2.01
99a -7.0972 116a 0.6256 9.37
99a -7.0972 117a 0.6803 11.7
99a -7.0972 118a 0.7627 4.84

141 singlet∆E (eV): 7.16Osc. strength : 2.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9712 105a -1.0807 3.14
92a -8.9712 108a -0.5011 9.48
92a -8.9712 109a -0.3825 11.57
94a -8.3152 109a -0.3825 3.59
98a -7.3453 113a 0.2403 3.17
100a -6.8883 119a 0.9077 1.62
100a -6.8883 120a 0.9451 2.16
100a -6.8883 122a 1.0488 6.17
101a -6.6842 115a 0.5595 1.92
101a -6.6842 119a 0.9077 3.88

142 singlet∆E (eV): 7.16Osc. strength : 6.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9712 105a -1.0807 6.25
92a -8.9712 106a -0.8608 1.23
92a -8.9712 108a -0.5011 15.66
92a -8.9712 109a -0.3825 23.61
94a -8.3152 109a -0.3825 6.13
98a -7.3453 113a 0.2403 1.03
98a -7.3453 114a 0.3706 1.1
99a -7.0972 115a 0.5595 1.07
99a -7.0972 116a 0.6256 2.24
99a -7.0972 117a 0.6803 1.69

143 singlet∆E (eV): 7.18Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3152 109a -0.3825 1.27
95a -8.2016 109a -0.3825 1.07
96a -8.1387 111a -0.1495 8.19
97a -7.5179 115a 0.5595 3.78
98a -7.3453 113a 0.2403 1.78
98a -7.3453 114a 0.3706 1
99a -7.0972 115a 0.5595 5.41
99a -7.0972 116a 0.6256 1.24
99a -7.0972 117a 0.6803 1.64
99a -7.0972 118a 0.7627 1.69

144 singlet∆E (eV): 7.19Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9712 105a -1.0807 1.33
92a -8.9712 108a -0.5011 2.81
92a -8.9712 109a -0.3825 3.68
93a -8.4991 108a -0.5011 6.41
94a -8.3152 107a -0.6533 1.05
94a -8.3152 108a -0.5011 4.63
94a -8.3152 109a -0.3825 25.51
94a -8.3152 110a -0.3101 1.8
96a -8.1387 109a -0.3825 1
96a -8.1387 110a -0.3101 1.1

145 singlet∆E (eV): 7.20Osc. strength : 1.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3152 110a -0.3101 1.58
95a -8.2016 111a -0.1495 1.29
96a -8.1387 111a -0.1495 6.96
98a -7.3453 114a 0.3706 1.08
98a -7.3453 117a 0.6803 1.01
99a -7.0972 116a 0.6256 1.58
99a -7.0972 117a 0.6803 2.92
99a -7.0972 118a 0.7627 1.29
99a -7.0972 119a 0.9077 1.66
100a -6.8883 114a 0.3706 1.02

146 singlet∆E (eV): 7.22Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9712 108a -0.5011 2.82
92a -8.9712 109a -0.3825 1.06
94a -8.3152 109a -0.3825 37.38
96a -8.1387 109a -0.3825 1.59
96a -8.1387 111a -0.1495 15.18
99a -7.0972 115a 0.5595 1.39
99a -7.0972 117a 0.6803 2.56
103a -6.5214 123a 1.2429 4.74
103a -6.5214 124a 1.2589 1.06
104a -6.0454 127a 1.7475 4.98

147 singlet∆E (eV): 7.22Osc. strength : 3.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 108a -0.5011 1.21
95a -8.2016 111a -0.1495 5.23
96a -8.1387 111a -0.1495 2.23
98a -7.3453 113a 0.2403 3.35
98a -7.3453 115a 0.5595 2.1
99a -7.0972 115a 0.5595 9.84
99a -7.0972 116a 0.6256 4.75
99a -7.0972 117a 0.6803 9.67
99a -7.0972 121a 1.0093 1.58
100a -6.8883 117a 0.6803 1.48

148 singlet∆E (eV): 7.22Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 108a -0.5011 1.93
94a -8.3152 109a -0.3825 2.14
96a -8.1387 111a -0.1495 8.23
98a -7.3453 113a 0.2403 1.05
98a -7.3453 119a 0.9077 1.71
99a -7.0972 116a 0.6256 3.21
99a -7.0972 117a 0.6803 2.34
99a -7.0972 120a 0.9451 2.04
99a -7.0972 121a 1.0093 2.36
99a -7.0972 122a 1.0488 1.67

149 singlet∆E (eV): 7.23Osc. strength : 2.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3152 109a -0.3825 1.56
95a -8.2016 111a -0.1495 2.24
97a -7.5179 115a 0.5595 3.3
98a -7.3453 114a 0.3706 1.35
98a -7.3453 116a 0.6256 1.67
99a -7.0972 115a 0.5595 8.93
99a -7.0972 116a 0.6256 2.01
99a -7.0972 117a 0.6803 5.13
99a -7.0972 120a 0.9451 4.66
99a -7.0972 122a 1.0488 2.78

150 singlet∆E (eV): 7.24Osc. strength : 4.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3152 110a -0.3101 12.75
98a -7.3453 114a 0.3706 1.18
100a -6.8883 120a 0.9451 2.63
100a -6.8883 121a 1.0093 11.58
101a -6.6842 120a 0.9451 1.37
101a -6.6842 122a 1.0488 1.46
102a -6.6657 118a 0.7627 1.46
102a -6.6657 120a 0.9451 1.69
103a -6.5214 121a 1.0093 1.56
104a -6.0454 128a 1.8491 38

151 singlet∆E (eV): 7.24Osc. strength : 4.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 108a -0.5011 32.97
93a -8.4991 109a -0.3825 1.52
93a -8.4991 110a -0.3101 2.68
94a -8.3152 110a -0.3101 5.52
95a -8.2016 111a -0.1495 6.24
99a -7.0972 115a 0.5595 2.83
99a -7.0972 121a 1.0093 1.96
101a -6.6842 119a 0.9077 2.45
101a -6.6842 122a 1.0488 4
101a -6.6842 125a 1.3700 1.49

152 singlet∆E (eV): 7.25Osc. strength : 1.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 108a -0.5011 2
94a -8.3152 110a -0.3101 6.58
95a -8.2016 111a -0.1495 8.11
98a -7.3453 113a 0.2403 1.02
99a -7.0972 116a 0.6256 6.16
99a -7.0972 117a 0.6803 5.05
99a -7.0972 118a 0.7627 2.5
99a -7.0972 119a 0.9077 1.53
100a -6.8883 119a 0.9077 3.74
101a -6.6842 117a 0.6803 1.18

153 singlet∆E (eV): 7.25Osc. strength : 4.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 108a -0.5011 25.3
93a -8.4991 110a -0.3101 2.25
94a -8.3152 108a -0.5011 1.4
94a -8.3152 109a -0.3825 5.71
94a -8.3152 110a -0.3101 15.56
95a -8.2016 111a -0.1495 5.8
96a -8.1387 111a -0.1495 4.36
98a -7.3453 114a 0.3706 1.71
98a -7.3453 116a 0.6256 1.14
99a -7.0972 115a 0.5595 1.37

154 singlet∆E (eV): 7.27Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9712 108a -0.5011 1.79
92a -8.9712 109a -0.3825 1.15
92a -8.9712 110a -0.3101 1.24
94a -8.3152 109a -0.3825 1.44
94a -8.3152 110a -0.3101 4.08
95a -8.2016 111a -0.1495 12.81
96a -8.1387 111a -0.1495 1.37
98a -7.3453 114a 0.3706 1.04
99a -7.0972 117a 0.6803 1.5
99a -7.0972 118a 0.7627 1.31

155 singlet∆E (eV): 7.28Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9712 105a -1.0807 1.59
92a -8.9712 108a -0.5011 8.11
92a -8.9712 109a -0.3825 3.81
92a -8.9712 110a -0.3101 5.12
93a -8.4991 108a -0.5011 1.77
94a -8.3152 110a -0.3101 6.03
95a -8.2016 111a -0.1495 14.56
97a -7.5179 114a 0.3706 2.97
98a -7.3453 121a 1.0093 1.34
99a -7.0972 119a 0.9077 2.27

156 singlet∆E (eV): 7.28Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9712 108a -0.5011 1.25
94a -8.3152 110a -0.3101 3.68
94a -8.3152 111a -0.1495 1.19
97a -7.5179 114a 0.3706 2.06
98a -7.3453 114a 0.3706 2.92
98a -7.3453 118a 0.7627 3.02
98a -7.3453 120a 0.9451 2.99
99a -7.0972 117a 0.6803 2.54
99a -7.0972 118a 0.7627 15.95
99a -7.0972 120a 0.9451 11.93

157 singlet∆E (eV): 7.29Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9712 105a -1.0807 2.66
92a -8.9712 107a -0.6533 1.21
92a -8.9712 108a -0.5011 14.11
92a -8.9712 109a -0.3825 5.26
92a -8.9712 110a -0.3101 8.41
94a -8.3152 110a -0.3101 12.32
94a -8.3152 111a -0.1495 2.57
95a -8.2016 111a -0.1495 5.21
98a -7.3453 116a 0.6256 2.48
98a -7.3453 117a 0.6803 1.86

158 singlet∆E (eV): 7.30Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9712 108a -0.5011 1.71
92a -8.9712 110a -0.3101 1.2
94a -8.3152 110a -0.3101 1.49
94a -8.3152 111a -0.1495 2.53
95a -8.2016 111a -0.1495 2.75
97a -7.5179 114a 0.3706 3.38
97a -7.5179 115a 0.5595 1.64
98a -7.3453 114a 0.3706 1.28
98a -7.3453 115a 0.5595 1.39
98a -7.3453 116a 0.6256 1.57

159 singlet∆E (eV): 7.30Osc. strength : 8.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9712 105a -1.0807 1.76
92a -8.9712 108a -0.5011 6.35
92a -8.9712 109a -0.3825 2.07
92a -8.9712 110a -0.3101 3.59
93a -8.4991 108a -0.5011 3.06
94a -8.3152 110a -0.3101 8.68
94a -8.3152 111a -0.1495 2.84
97a -7.5179 114a 0.3706 4.62
98a -7.3453 114a 0.3706 1.58
98a -7.3453 117a 0.6803 1.17

160 singlet∆E (eV): 7.31Osc. strength : 6.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9712 108a -0.5011 2.5
92a -8.9712 110a -0.3101 1.15
93a -8.4991 108a -0.5011 2.53
94a -8.3152 111a -0.1495 1.12
95a -8.2016 111a -0.1495 1.8
98a -7.3453 115a 0.5595 1.56
98a -7.3453 116a 0.6256 3.14
98a -7.3453 117a 0.6803 5.17
99a -7.0972 115a 0.5595 2.93
99a -7.0972 117a 0.6803 1.1

161 singlet∆E (eV): 7.31Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 108a -0.5011 4.01
94a -8.3152 111a -0.1495 6.66
95a -8.2016 111a -0.1495 4.67
97a -7.5179 114a 0.3706 8.18
99a -7.0972 114a 0.3706 1.26
99a -7.0972 115a 0.5595 1.7
99a -7.0972 118a 0.7627 3.08
99a -7.0972 120a 0.9451 4.15
99a -7.0972 121a 1.0093 2.17
100a -6.8883 121a 1.0093 7.94

162 singlet∆E (eV): 7.32Osc. strength : 9.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 108a -0.5011 2.41
93a -8.4991 112a 0.0965 1.48
94a -8.3152 111a -0.1495 9.76
97a -7.5179 114a 0.3706 13.3
98a -7.3453 114a 0.3706 1.46
98a -7.3453 115a 0.5595 1.59
98a -7.3453 117a 0.6803 2.14
98a -7.3453 118a 0.7627 2.79
98a -7.3453 119a 0.9077 1.29
99a -7.0972 117a 0.6803 1.59

163 singlet∆E (eV): 7.33Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2016 111a -0.1495 3.05
97a -7.5179 114a 0.3706 16.15
98a -7.3453 117a 0.6803 2.19
99a -7.0972 115a 0.5595 1.71
99a -7.0972 117a 0.6803 2.02
99a -7.0972 118a 0.7627 1.04
99a -7.0972 121a 1.0093 7.95
100a -6.8883 119a 0.9077 3.92
100a -6.8883 120a 0.9451 1.85
100a -6.8883 122a 1.0488 3.04

164 singlet∆E (eV): 7.34Osc. strength : 3.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 109a -0.3825 3.01
93a -8.4991 110a -0.3101 1.2
93a -8.4991 112a 0.0965 5.39
94a -8.3152 109a -0.3825 1.66
94a -8.3152 111a -0.1495 36.98
97a -7.5179 113a 0.2403 2.84
97a -7.5179 114a 0.3706 19.05
99a -7.0972 119a 0.9077 1.49
101a -6.6842 119a 0.9077 1
104a -6.0454 128a 1.8491 1.06

165 singlet∆E (eV): 7.35Osc. strength : 7.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 108a -0.5011 1.08
93a -8.4991 109a -0.3825 4.16
93a -8.4991 110a -0.3101 2.47
98a -7.3453 115a 0.5595 4.08
98a -7.3453 118a 0.7627 1.15
99a -7.0972 117a 0.6803 1.27
99a -7.0972 120a 0.9451 1.05
100a -6.8883 119a 0.9077 9.43
100a -6.8883 121a 1.0093 2.24
100a -6.8883 122a 1.0488 6.94

166 singlet∆E (eV): 7.36Osc. strength : 2.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2016 111a -0.1495 2.66
98a -7.3453 115a 0.5595 2.56
98a -7.3453 118a 0.7627 1.23
98a -7.3453 122a 1.0488 1
99a -7.0972 115a 0.5595 2.09
99a -7.0972 118a 0.7627 1.37
99a -7.0972 119a 0.9077 2.67
99a -7.0972 121a 1.0093 5.91
100a -6.8883 119a 0.9077 1.16
100a -6.8883 120a 0.9451 3.16

167 singlet∆E (eV): 7.36Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 109a -0.3825 4.63
93a -8.4991 111a -0.1495 1.47
94a -8.3152 111a -0.1495 3.99
94a -8.3152 112a 0.0965 1.59
97a -7.5179 114a 0.3706 3.22
98a -7.3453 115a 0.5595 3.23
98a -7.3453 116a 0.6256 6.68
98a -7.3453 118a 0.7627 3.2
99a -7.0972 120a 0.9451 2
99a -7.0972 124a 1.2589 1.68

168 singlet∆E (eV): 7.37Osc. strength : 5.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 108a -0.5011 1.68
93a -8.4991 109a -0.3825 23.05
93a -8.4991 110a -0.3101 6.92
97a -7.5179 114a 0.3706 2.38
100a -6.8883 119a 0.9077 3.1
100a -6.8883 122a 1.0488 1.65
101a -6.6842 118a 0.7627 1.17
101a -6.6842 119a 0.9077 2.04
101a -6.6842 124a 1.2589 7.98
101a -6.6842 125a 1.3700 1.82

169 singlet∆E (eV): 7.37Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 109a -0.3825 12.56
93a -8.4991 110a -0.3101 2.53
97a -7.5179 114a 0.3706 2.64
98a -7.3453 117a 0.6803 2.85
98a -7.3453 118a 0.7627 1.49
98a -7.3453 121a 1.0093 1.59
98a -7.3453 122a 1.0488 1.07
99a -7.0972 115a 0.5595 3.42
99a -7.0972 118a 0.7627 2.4
99a -7.0972 119a 0.9077 2.13

170 singlet∆E (eV): 7.38Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 108a -0.5011 1.39
93a -8.4991 109a -0.3825 9.5
93a -8.4991 110a -0.3101 4.51
98a -7.3453 115a 0.5595 8.58
98a -7.3453 116a 0.6256 3.11
98a -7.3453 117a 0.6803 6.82
98a -7.3453 118a 0.7627 3.22
98a -7.3453 120a 0.9451 1.47
98a -7.3453 121a 1.0093 1.44
98a -7.3453 122a 1.0488 3.54

171 singlet∆E (eV): 7.39Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 108a -0.5011 1.5
93a -8.4991 110a -0.3101 3.72
93a -8.4991 111a -0.1495 6.41
94a -8.3152 111a -0.1495 1.3
94a -8.3152 112a 0.0965 4.56
97a -7.5179 116a 0.6256 4.17
97a -7.5179 117a 0.6803 3.52
98a -7.3453 115a 0.5595 11.38
98a -7.3453 116a 0.6256 2.52
98a -7.3453 117a 0.6803 8.42

172 singlet∆E (eV): 7.39Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 110a -0.3101 3.39
94a -8.3152 111a -0.1495 2.11
98a -7.3453 115a 0.5595 3.43
98a -7.3453 116a 0.6256 6.73
98a -7.3453 117a 0.6803 2.48
98a -7.3453 118a 0.7627 11.74
99a -7.0972 116a 0.6256 1.35
99a -7.0972 122a 1.0488 2.52
99a -7.0972 124a 1.2589 3.72
100a -6.8883 120a 0.9451 2.81

173 singlet∆E (eV): 7.40Osc. strength : 6.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 108a -0.5011 1.12
93a -8.4991 109a -0.3825 4.14
93a -8.4991 110a -0.3101 9.22
93a -8.4991 111a -0.1495 6.09
94a -8.3152 111a -0.1495 2.17
94a -8.3152 112a 0.0965 3.51
97a -7.5179 116a 0.6256 2.37
98a -7.3453 116a 0.6256 9.01
98a -7.3453 117a 0.6803 5.36
98a -7.3453 119a 0.9077 2.47

174 singlet∆E (eV): 7.42Osc. strength : 3.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 108a -0.5011 1.04
93a -8.4991 109a -0.3825 9.94
93a -8.4991 110a -0.3101 19.9
93a -8.4991 111a -0.1495 1.94
94a -8.3152 112a 0.0965 1.49
98a -7.3453 115a 0.5595 10.12
98a -7.3453 116a 0.6256 2.39
98a -7.3453 117a 0.6803 3.72
98a -7.3453 121a 1.0093 2.76
101a -6.6842 123a 1.2429 1.83

175 singlet∆E (eV): 7.43Osc. strength : 3.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 109a -0.3825 6.44
93a -8.4991 110a -0.3101 18.19
97a -7.5179 116a 0.6256 1.26
98a -7.3453 117a 0.6803 1.35
98a -7.3453 118a 0.7627 1.88
99a -7.0972 121a 1.0093 1.24
100a -6.8883 123a 1.2429 4.44
101a -6.6842 120a 0.9451 1.18
101a -6.6842 122a 1.0488 1.2
101a -6.6842 123a 1.2429 4.2

176 singlet∆E (eV): 7.44Osc. strength : 5.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 111a -0.1495 1.59
97a -7.5179 116a 0.6256 1.05
98a -7.3453 116a 0.6256 5.93
99a -7.0972 120a 0.9451 2.03
99a -7.0972 121a 1.0093 1.15
100a -6.8883 122a 1.0488 2
100a -6.8883 123a 1.2429 9.27
101a -6.6842 122a 1.0488 3.05
101a -6.6842 123a 1.2429 1.84
101a -6.6842 124a 1.2589 2.91

177 singlet∆E (eV): 7.45Osc. strength : 2.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 109a -0.3825 9.8
93a -8.4991 110a -0.3101 7.69
93a -8.4991 111a -0.1495 21.97
94a -8.3152 112a 0.0965 11.58
97a -7.5179 115a 0.5595 1.01
97a -7.5179 116a 0.6256 2.72
98a -7.3453 115a 0.5595 8.18
98a -7.3453 117a 0.6803 7.41
98a -7.3453 121a 1.0093 1.83
99a -7.0972 117a 0.6803 2.01

178 singlet∆E (eV): 7.46Osc. strength : 2.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9712 105a -1.0807 72.68
92a -8.9712 106a -0.8608 2.09
92a -8.9712 107a -0.6533 1.3
92a -8.9712 109a -0.3825 13.16
92a -8.9712 110a -0.3101 2.54

179 singlet∆E (eV): 7.46Osc. strength : 9.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9712 105a -1.0807 1.42
93a -8.4991 111a -0.1495 2.83
94a -8.3152 112a 0.0965 1.01
97a -7.5179 117a 0.6803 1.08
98a -7.3453 118a 0.7627 1.52
98a -7.3453 121a 1.0093 1.42
99a -7.0972 119a 0.9077 4.36
99a -7.0972 120a 0.9451 5.6
100a -6.8883 122a 1.0488 6.69
100a -6.8883 123a 1.2429 14.18

180 singlet∆E (eV): 7.47Osc. strength : 9.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 111a -0.1495 6.58
94a -8.3152 112a 0.0965 2.55
97a -7.5179 112a 0.0965 2.85
97a -7.5179 116a 0.6256 15.54
97a -7.5179 117a 0.6803 3.86
97a -7.5179 118a 0.7627 3.01
99a -7.0972 120a 0.9451 7.15
99a -7.0972 121a 1.0093 1.09
100a -6.8883 123a 1.2429 12.4
102a -6.6657 124a 1.2589 1.58

181 singlet∆E (eV): 7.48Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 111a -0.1495 4.26
94a -8.3152 112a 0.0965 1.08
97a -7.5179 112a 0.0965 2.52
97a -7.5179 115a 0.5595 2.13
97a -7.5179 116a 0.6256 8.73
97a -7.5179 117a 0.6803 5.93
98a -7.3453 115a 0.5595 8.37
98a -7.3453 116a 0.6256 11.53
98a -7.3453 117a 0.6803 2.42
98a -7.3453 118a 0.7627 3.23

182 singlet∆E (eV): 7.50Osc. strength : 5.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3453 115a 0.5595 3.39
98a -7.3453 116a 0.6256 3.82
98a -7.3453 117a 0.6803 1.28
99a -7.0972 118a 0.7627 1.42
100a -6.8883 120a 0.9451 2.13
100a -6.8883 123a 1.2429 4.06
100a -6.8883 124a 1.2589 15.46
100a -6.8883 125a 1.3700 6.85
100a -6.8883 126a 1.5844 1.39
101a -6.6842 122a 1.0488 1.86

183 singlet∆E (eV): 7.51Osc. strength : 7.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4991 111a -0.1495 1.12
97a -7.5179 112a 0.0965 1.05
97a -7.5179 115a 0.5595 1.69
97a -7.5179 116a 0.6256 6.71
97a -7.5179 117a 0.6803 7.48
98a -7.3453 116a 0.6256 7.81
98a -7.3453 117a 0.6803 11.9
98a -7.3453 118a 0.7627 8.3
99a -7.0972 115a 0.5595 1.6
99a -7.0972 120a 0.9451 2.09

184 singlet∆E (eV): 7.52Osc. strength : 1.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.6842 122a 1.0488 1.75
101a -6.6842 123a 1.2429 17.15
101a -6.6842 124a 1.2589 3.46
101a -6.6842 125a 1.3700 4.62
101a -6.6842 126a 1.5844 8.73
102a -6.6657 121a 1.0093 1.22
102a -6.6657 122a 1.0488 3.61
102a -6.6657 123a 1.2429 14.73
102a -6.6657 124a 1.2589 3.42
102a -6.6657 125a 1.3700 10.74

185 singlet∆E (eV): 7.53Osc. strength : 9.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5179 115a 0.5595 1.47
97a -7.5179 116a 0.6256 1.49
97a -7.5179 117a 0.6803 3.36
97a -7.5179 120a 0.9451 1.32
98a -7.3453 117a 0.6803 1.6
98a -7.3453 118a 0.7627 12.48
98a -7.3453 120a 0.9451 1.53
98a -7.3453 121a 1.0093 1.21
99a -7.0972 119a 0.9077 2.91
99a -7.0972 120a 0.9451 2.77

186 singlet∆E (eV): 7.54Osc. strength : 2.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.1387 112a 0.0965 2.2
97a -7.5179 117a 0.6803 4.31
98a -7.3453 115a 0.5595 1.82
98a -7.3453 116a 0.6256 3.35
98a -7.3453 118a 0.7627 2.75
98a -7.3453 121a 1.0093 7.28
99a -7.0972 119a 0.9077 3.35
99a -7.0972 121a 1.0093 2.12
99a -7.0972 122a 1.0488 3.57
100a -6.8883 122a 1.0488 1.3

187 singlet∆E (eV): 7.56Osc. strength : 4.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5179 115a 0.5595 1.56
97a -7.5179 116a 0.6256 2.71
97a -7.5179 117a 0.6803 4.09
97a -7.5179 118a 0.7627 2.04
97a -7.5179 120a 0.9451 2.64
98a -7.3453 119a 0.9077 2.5
99a -7.0972 121a 1.0093 3.7
99a -7.0972 122a 1.0488 10.03
100a -6.8883 120a 0.9451 2.43
100a -6.8883 122a 1.0488 3.9

188 singlet∆E (eV): 7.56Osc. strength : 2.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.1387 112a 0.0965 3.51
97a -7.5179 117a 0.6803 1.51
98a -7.3453 117a 0.6803 1.16
98a -7.3453 118a 0.7627 4.46
98a -7.3453 121a 1.0093 10.12
100a -6.8883 124a 1.2589 8.24
101a -6.6842 123a 1.2429 4.28
101a -6.6842 125a 1.3700 4.91
101a -6.6842 126a 1.5844 7.85
101a -6.6842 127a 1.7475 2.43

189 singlet∆E (eV): 7.56Osc. strength : 5.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5179 116a 0.6256 8.79
97a -7.5179 117a 0.6803 25.07
97a -7.5179 118a 0.7627 5.77
97a -7.5179 119a 0.9077 2.63
97a -7.5179 120a 0.9451 7.22
97a -7.5179 122a 1.0488 1.1
97a -7.5179 124a 1.2589 1.56
98a -7.3453 118a 0.7627 2.92
98a -7.3453 121a 1.0093 1.35
99a -7.0972 119a 0.9077 1.04

190 singlet∆E (eV): 7.58Osc. strength : 2.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.1387 112a 0.0965 1.65
97a -7.5179 117a 0.6803 1.39
98a -7.3453 116a 0.6256 1.25
98a -7.3453 119a 0.9077 1.46
99a -7.0972 119a 0.9077 2.08
99a -7.0972 120a 0.9451 1.77
99a -7.0972 121a 1.0093 3
99a -7.0972 122a 1.0488 10.96
100a -6.8883 123a 1.2429 4.35
100a -6.8883 124a 1.2589 8.94

191 singlet∆E (eV): 7.59Osc. strength : 3.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.1387 112a 0.0965 6.19
97a -7.5179 116a 0.6256 1.43
98a -7.3453 115a 0.5595 1.18
98a -7.3453 120a 0.9451 2.05
98a -7.3453 121a 1.0093 8.95
99a -7.0972 119a 0.9077 1.83
99a -7.0972 121a 1.0093 1.39
99a -7.0972 122a 1.0488 2.05
100a -6.8883 123a 1.2429 5.07
100a -6.8883 124a 1.2589 4.44

192 singlet∆E (eV): 7.59Osc. strength : 6.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3453 115a 0.5595 1.01
98a -7.3453 119a 0.9077 1.29
98a -7.3453 120a 0.9451 3.35
98a -7.3453 121a 1.0093 20.08
99a -7.0972 126a 1.5844 1.11
100a -6.8883 123a 1.2429 1.37
100a -6.8883 124a 1.2589 7.8
100a -6.8883 125a 1.3700 1.52
101a -6.6842 123a 1.2429 1.35
101a -6.6842 125a 1.3700 2.83

193 singlet∆E (eV): 7.60Osc. strength : 1.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.1387 111a -0.1495 2.16
96a -8.1387 112a 0.0965 67.97
100a -6.8883 123a 1.2429 1.31
100a -6.8883 124a 1.2589 2.69
100a -6.8883 125a 1.3700 4.1
101a -6.6842 126a 1.5844 2.28

194 singlet∆E (eV): 7.64Osc. strength : 2.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.3971 105a -1.0807 1.23
95a -8.2016 112a 0.0965 2.33
97a -7.5179 118a 0.7627 2.53
98a -7.3453 118a 0.7627 1.39
98a -7.3453 119a 0.9077 4.3
98a -7.3453 120a 0.9451 4.31
98a -7.3453 122a 1.0488 2.05
99a -7.0972 120a 0.9451 1.23
99a -7.0972 123a 1.2429 1.85
100a -6.8883 124a 1.2589 2.27

195 singlet∆E (eV): 7.65Osc. strength : 3.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9712 106a -0.8608 89.36
92a -8.9712 107a -0.6533 2.17
92a -8.9712 109a -0.3825 4.94

196 singlet∆E (eV): 7.65Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2016 112a 0.0965 11.45
98a -7.3453 118a 0.7627 3.54
99a -7.0972 124a 1.2589 1.26
100a -6.8883 124a 1.2589 1.42
103a -6.5214 127a 1.7475 18.55
103a -6.5214 128a 1.8491 2.63
104a -6.0454 132a 2.1699 2.18
104a -6.0454 133a 2.2175 2.87
104a -6.0454 134a 2.3000 10.79
104a -6.0454 135a 2.3278 18.46

197 singlet∆E (eV): 7.66Osc. strength : 4.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2016 111a -0.1495 2.1
95a -8.2016 112a 0.0965 54.35
95a -8.2016 116a 0.6256 1.36
97a -7.5179 116a 0.6256 1.09
97a -7.5179 118a 0.7627 2.52
97a -7.5179 120a 0.9451 1.19
100a -6.8883 124a 1.2589 1.14
103a -6.5214 128a 1.8491 2.49
104a -6.0454 134a 2.3000 5.87
104a -6.0454 135a 2.3278 9.7

198 singlet∆E (eV): 7.68Osc. strength : 8.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.3971 105a -1.0807 4.54
95a -8.2016 112a 0.0965 2.28
100a -6.8883 125a 1.3700 3.53
101a -6.6842 121a 1.0093 2.15
101a -6.6842 125a 1.3700 13.67
101a -6.6842 126a 1.5844 14.1
101a -6.6842 128a 1.8491 4.17
101a -6.6842 129a 1.9063 3.46
101a -6.6842 130a 1.9888 1.63
101a -6.6842 135a 2.3278 1.15

199 singlet∆E (eV): 7.68Osc. strength : 1.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.3971 105a -1.0807 50.12
91a -9.3971 109a -0.3825 1.3
95a -8.2016 112a 0.0965 5.64
97a -7.5179 115a 0.5595 1.2
97a -7.5179 116a 0.6256 4.62
97a -7.5179 117a 0.6803 2.76
97a -7.5179 118a 0.7627 9.62
97a -7.5179 120a 0.9451 1.48
97a -7.5179 122a 1.0488 1.13
101a -6.6842 125a 1.3700 1.43

200 singlet∆E (eV): 7.69Osc. strength : 3.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.3971 105a -1.0807 13.43
95a -8.2016 112a 0.0965 4.72
97a -7.5179 116a 0.6256 1.2
97a -7.5179 117a 0.6803 1.88
97a -7.5179 118a 0.7627 3.29
98a -7.3453 115a 0.5595 1.43
98a -7.3453 119a 0.9077 13.06
98a -7.3453 120a 0.9451 8.22
98a -7.3453 122a 1.0488 7.3
99a -7.0972 122a 1.0488 5.92

Final results

Total Energy -2313.69192579 Eh
Final Single Point Energy -2313.59961987
CPCM Dielectric -0.06010182 Eh
Nuclear Repulsion 2781.2762517 Eh

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