GENERAL INFO

Title: /Principal_dataset/3g 3g-f-anion_water__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328752
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H9ClN6O2S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge -4

Bond distances

Atom1 Atom2 Distance
S1 C22 1.745894
S2 C20 1.747343
H3 C11 1.083843
N4 C23 1.383705
N4 H27 1.009800
N4 H28 1.021023
N5 H29 1.023357
N5 H30 1.009969
N5 C17 1.378233
O6 C26 1.280925
O7 C16 1.283717
C8 C15 1.518085
C8 H31 1.092722
C8 C12 1.518411
C8 C25 1.514693
C9 H32 1.084228
C9 C11 1.385803
C9 C10 1.386289
C10 H33 1.081075
C10 C12 1.393267
C11 C13 1.384910
C12 C14 1.397352
C13 H34 1.083281
C13 C14 1.386194
C14 Cl35 1.739246
C15 C17 1.387893
C15 C16 1.421852
C16 N18 1.356914
C17 N19 1.345519
N18 C20 1.338496
N19 C20 1.341653
N21 C23 1.341973
N21 C22 1.344318
C22 N24 1.336918
C23 C25 1.392646
N24 C26 1.358834
C25 C26 1.421153

Solvation input

CPCM Dielectric -0.91789888Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
H 1.2000
N 1.8900
O 1.5200
C 1.8500
Cl 2.3800

Total SCF energy

Value Units
Total Energy -2311.75064696 Eh
Nuclear Repulsion 2766.73906209 Eh
Electronic Energy -5078.48970905 Eh
One Electron Energy -8778.62118537 Eh
Two Electron Energy 3700.13147632 Eh
Potential Energy -4615.73637800 Eh
Kinetic Energy 2303.98573104 Eh
Virial Ratio 2.00337021

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 9.84867 -7.15149 2.69718
y 2.55531 -2.59291 -0.03761
z 8.79553 2.65791 11.45344
μ [Debye] 29.90881

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 -84.956475 0.00 0 0.0000
1 singlet -84.818914 3.74 30191 331.228 1.57E-02 1.25E-01 -4.74E-02 -3.92E-01 4.14E-01
2 singlet -84.816827 3.80 30649 326.278 5.32E-02 7.12E-01 -2.02E-01 1.54E-01 7.56E-01
3 singlet -84.809366 4.00 32287 309.729 4.33E-02 -6.50E-01 6.20E-02 1.23E-01 6.65E-01
4 singlet -84.804569 4.13 33339 299.949 5.92E-02 -2.93E-01 1.33E-01 6.93E-01 7.64E-01
5 singlet -84.804390 4.14 33379 299.595 7.01E-02 4.34E-01 -1.53E-01 6.92E-01 8.31E-01
6 singlet -84.803641 4.16 33543 298.126 3.92E-04 4.52E-02 -2.84E-02 3.14E-02 6.20E-02
7 singlet -84.802700 4.18 33750 296.302 8.24E-02 8.39E-01 -2.23E-01 2.20E-01 8.96E-01
8 singlet -84.802213 4.20 33856 295.368 1.00E-02 3.20E-02 2.77E-01 1.40E-01 3.12E-01
9 singlet -84.802101 4.20 33881 295.153 3.30E-02 2.49E-01 5.06E-01 4.35E-02 5.66E-01
10 singlet -84.800217 4.25 34295 291.594 2.58E-02 2.19E-01 4.46E-01 -2.38E-02 4.98E-01
11 singlet -84.799236 4.28 34510 289.775 1.00E-02 1.81E-01 2.39E-01 7.65E-02 3.09E-01
12 singlet -84.797391 4.33 34915 286.414 3.66E-01 -1.65 6.91E-01 4.83E-01 1.85
13 singlet -84.797252 4.33 34945 286.165 1.59E-01 1.03 -5.51E-01 -3.53E-01 1.22
14 singlet -84.796592 4.35 35090 284.983 4.01E-03 1.04E-01 -1.46E-01 7.34E-02 1.94E-01
15 singlet -84.793470 4.44 35775 279.524 3.23E-02 4.50E-01 -2.31E-01 -2.02E-01 5.45E-01
16 singlet -84.792141 4.47 36067 277.264 7.25E-02 5.76E-01 -7.44E-02 -5.69E-01 8.13E-01
17 singlet -84.790719 4.51 36379 274.885 1.97E-03 6.37E-02 1.06E-01 5.04E-02 1.33E-01
18 singlet -84.788810 4.56 36798 271.755 6.97E-03 -2.14E-01 1.18E-01 4.81E-02 2.49E-01
19 singlet -84.787139 4.61 37165 269.073 7.32E-02 -2.21E-01 -7.28E-02 -7.71E-01 8.05E-01
20 singlet -84.785782 4.64 37463 266.934 4.02E-02 -7.78E-02 9.27E-02 -5.81E-01 5.94E-01
21 singlet -84.784662 4.68 37708 265.195 1.12E-01 7.71E-02 2.28E-01 -9.59E-01 9.89E-01
22 singlet -84.783789 4.70 37900 263.854 1.28E-02 5.15E-02 3.30E-01 -7.11E-03 3.34E-01
23 singlet -84.783113 4.72 38048 262.826 1.31E-02 -1.22E-01 -3.13E-01 -2.57E-02 3.37E-01
24 singlet -84.782886 4.72 38098 262.481 1.00E-02 1.58E-01 -2.31E-01 8.87E-02 2.94E-01
25 singlet -84.781987 4.75 38296 261.130 7.35E-02 -6.87E-01 -3.97E-01 -3.81E-02 7.94E-01
26 singlet -84.780029 4.80 38725 258.232 1.32E-02 2.22E-02 3.18E-01 1.06E-01 3.36E-01
27 singlet -84.778810 4.83 38993 256.460 1.62E-02 3.11E-01 -1.84E-01 -7.66E-02 3.70E-01
28 singlet -84.778293 4.85 39106 255.716 3.86E-03 -1.44E-01 1.03E-01 -2.72E-02 1.80E-01
29 singlet -84.778077 4.85 39154 255.406 5.44E-04 -2.51E-02 -6.10E-02 -1.48E-02 6.76E-02
30 singlet -84.777885 4.86 39196 255.132 1.38E-02 1.53E-01 -1.55E-01 -2.61E-01 3.41E-01
31 singlet -84.777404 4.87 39301 254.447 1.68E-02 3.49E-01 7.38E-02 -1.18E-01 3.76E-01
32 singlet -84.776396 4.90 39523 253.021 2.10E-03 6.73E-02 5.81E-03 -1.13E-01 1.32E-01
33 singlet -84.776165 4.91 39573 252.698 2.09E-03 1.56E-02 1.26E-01 3.24E-02 1.31E-01
34 singlet -84.776102 4.91 39587 252.609 6.91E-04 -2.66E-02 -1.94E-02 6.82E-02 7.58E-02
35 singlet -84.775143 4.93 39798 251.274 3.00E-03 -1.17E-01 2.40E-02 1.02E-01 1.57E-01
36 singlet -84.774849 4.94 39862 250.866 4.43E-03 -1.90E-01 1.94E-02 1.02E-02 1.91E-01
37 singlet -84.774077 4.96 40032 249.805 1.16E-02 -3.07E-01 1.49E-02 -2.98E-02 3.09E-01
38 singlet -84.773216 4.99 40221 248.632 5.32E-02 -5.89E-01 2.59E-01 1.43E-01 6.60E-01
39 singlet -84.772669 5.00 40341 247.892 5.65E-03 1.44E-01 -1.43E-01 -6.91E-02 2.14E-01
40 singlet -84.772378 5.01 40404 247.500 9.02E-03 1.02E-01 -4.64E-02 -2.46E-01 2.71E-01
41 singlet -84.772227 5.01 40438 247.297 4.49E-03 8.24E-02 -1.65E-01 5.07E-02 1.91E-01
42 singlet -84.771226 5.04 40657 245.960 2.58E-03 -1.03E-01 -9.81E-02 2.34E-02 1.44E-01
43 singlet -84.770568 5.06 40802 245.090 2.91E-02 -2.09E-01 3.29E-01 2.86E-01 4.84E-01
44 singlet -84.770224 5.07 40877 244.637 1.32E-02 -2.06E-01 7.24E-02 -2.42E-01 3.27E-01
45 singlet -84.769183 5.10 41106 243.277 3.28E-02 4.94E-01 -6.50E-02 -1.18E-01 5.12E-01
46 singlet -84.768720 5.11 41207 242.678 1.52E-02 -3.46E-02 -5.68E-02 -3.42E-01 3.48E-01
47 singlet -84.768157 5.12 41331 241.952 1.60E-02 9.21E-02 4.75E-02 3.41E-01 3.57E-01
48 singlet -84.767721 5.14 41427 241.393 9.44E-03 7.25E-02 -7.92E-03 -2.64E-01 2.73E-01
49 singlet -84.766574 5.17 41678 239.936 2.80E-02 -3.54E-01 7.57E-02 -3.00E-01 4.70E-01
50 singlet -84.765890 5.19 41828 239.075 4.09E-02 5.49E-02 3.11E-02 5.64E-01 5.67E-01
51 singlet -84.765725 5.19 41865 238.867 4.10E-02 -5.32E-01 1.11E-01 1.64E-01 5.68E-01
52 singlet -84.764800 5.22 42068 237.714 1.07E-02 9.60E-02 2.25E-01 1.54E-01 2.89E-01
53 singlet -84.764242 5.23 42190 237.025 1.24E-02 -2.99E-01 -4.22E-02 -7.59E-02 3.12E-01
54 singlet -84.763844 5.24 42277 236.535 3.15E-05 -7.32E-03 5.38E-03 1.27E-02 1.58E-02
55 singlet -84.763395 5.25 42376 235.985 6.17E-03 -1.41E-01 -3.85E-02 1.62E-01 2.19E-01
56 singlet -84.762279 5.28 42621 234.628 2.24E-03 8.30E-04 3.21E-02 -1.27E-01 1.31E-01
57 singlet -84.762114 5.29 42657 234.429 8.88E-03 8.20E-02 -1.38E-01 2.06E-01 2.61E-01
58 singlet -84.761569 5.30 42777 233.774 2.89E-03 -6.62E-02 -1.64E-03 -1.33E-01 1.49E-01
59 singlet -84.760888 5.32 42926 232.959 8.31E-04 -6.89E-02 2.46E-02 -3.17E-02 7.98E-02
60 singlet -84.760826 5.32 42940 232.886 3.31E-03 1.58E-01 -1.29E-02 -1.49E-02 1.59E-01
61 singlet -84.760494 5.33 43013 232.492 1.22E-02 -2.41E-01 1.09E-01 1.52E-01 3.05E-01
62 singlet -84.760108 5.34 43097 232.035 3.49E-03 -1.53E-01 3.60E-02 -4.44E-02 1.63E-01
63 singlet -84.759650 5.36 43198 231.494 3.49E-02 1.00E-01 6.83E-02 -5.01E-01 5.15E-01
64 singlet -84.759372 5.36 43259 231.168 7.63E-03 -1.53E-01 -1.85E-01 -1.41E-02 2.41E-01
65 singlet -84.758508 5.39 43449 230.159 6.83E-04 -2.49E-03 -7.13E-02 -8.93E-03 7.19E-02
66 singlet -84.758373 5.39 43478 230.002 2.67E-03 1.05E-01 7.00E-03 -9.51E-02 1.42E-01
67 singlet -84.758371 5.39 43479 230.000 5.24E-03 1.17E-01 -1.57E-01 -3.36E-02 1.99E-01
68 singlet -84.758053 5.40 43549 229.631 2.17E-03 -7.81E-02 3.84E-02 -9.41E-02 1.28E-01
69 singlet -84.757114 5.42 43755 228.549 4.45E-03 -1.21E-01 -1.03E-01 -8.96E-02 1.83E-01
70 singlet -84.757005 5.43 43779 228.425 1.94E-02 -2.05E-02 -1.72E-01 3.40E-01 3.82E-01
71 singlet -84.756805 5.43 43822 228.196 1.34E-03 3.98E-02 -7.89E-02 -4.76E-02 1.00E-01
72 singlet -84.756766 5.43 43831 228.152 2.54E-03 -1.91E-03 -1.31E-01 -4.14E-02 1.38E-01
73 singlet -84.755867 5.46 44028 227.129 7.47E-03 -6.32E-02 1.14E-01 -1.96E-01 2.36E-01
74 singlet -84.755467 5.47 44116 226.678 5.36E-04 5.55E-02 -2.82E-02 1.05E-02 6.32E-02
75 singlet -84.755413 5.47 44128 226.617 6.08E-03 1.29E-01 -1.13E-01 1.24E-01 2.13E-01
76 singlet -84.755271 5.47 44159 226.456 6.20E-04 1.00E-04 1.79E-02 -6.56E-02 6.80E-02
77 singlet -84.755135 5.48 44189 226.303 1.52E-02 7.10E-02 -3.27E-01 3.10E-02 3.36E-01
78 singlet -84.753941 5.51 44451 224.969 2.80E-03 1.02E-01 4.46E-02 9.06E-02 1.44E-01
79 singlet -84.753225 5.53 44608 224.177 1.06E-02 8.51E-02 1.26E-01 -2.35E-01 2.80E-01
80 singlet -84.752699 5.54 44723 223.599 1.33E-02 1.58E-01 -4.19E-02 -2.67E-01 3.13E-01
81 singlet -84.752602 5.55 44745 223.492 1.27E-02 1.36E-01 -2.48E-01 -1.15E-01 3.06E-01
82 singlet -84.751746 5.57 44933 222.557 1.12E-02 2.60E-01 -1.18E-01 8.77E-03 2.86E-01
83 singlet -84.751488 5.58 44989 222.278 2.44E-02 -3.85E-01 7.56E-02 -1.56E-01 4.23E-01
84 singlet -84.750833 5.60 45133 221.569 2.23E-02 -3.53E-01 -1.74E-01 -8.96E-02 4.03E-01
85 singlet -84.750599 5.60 45184 221.317 1.54E-02 2.48E-01 -2.24E-01 -1.93E-02 3.35E-01
86 singlet -84.750182 5.61 45276 220.870 7.10E-03 4.22E-02 -5.37E-02 2.16E-01 2.27E-01
87 singlet -84.749943 5.62 45328 220.614 9.47E-03 8.76E-02 -1.24E-01 -2.13E-01 2.62E-01
88 singlet -84.749838 5.62 45352 220.502 1.60E-02 -2.33E-01 -6.61E-02 2.39E-01 3.40E-01
89 singlet -84.749331 5.64 45463 219.963 5.75E-03 7.09E-02 1.77E-01 -7.15E-02 2.04E-01
90 singlet -84.749086 5.64 45516 219.703 7.01E-03 1.50E-01 1.30E-01 1.04E-01 2.25E-01
91 singlet -84.748773 5.65 45585 219.371 2.22E-02 3.89E-01 -3.03E-02 8.99E-02 4.01E-01
92 singlet -84.748303 5.66 45688 218.876 2.36E-02 -4.91E-02 -6.26E-02 4.05E-01 4.12E-01
93 singlet -84.747780 5.68 45803 218.328 8.53E-03 -1.98E-01 9.46E-02 -1.13E-01 2.47E-01
94 singlet -84.747628 5.68 45836 218.169 1.45E-02 -1.21E-01 -2.99E-01 -9.10E-04 3.22E-01
95 singlet -84.747055 5.70 45962 217.573 1.99E-02 -1.23E-01 -6.53E-03 3.57E-01 3.77E-01
96 singlet -84.746920 5.70 45992 217.432 4.08E-03 -1.00E-02 6.29E-02 1.58E-01 1.71E-01
97 singlet -84.746189 5.72 46152 216.676 2.31E-02 -1.36E-01 -3.60E-01 1.29E-01 4.06E-01
98 singlet -84.746006 5.73 46193 216.487 4.01E-03 7.55E-02 -1.49E-01 -2.58E-02 1.69E-01
99 singlet -84.745550 5.74 46293 216.019 1.98E-02 2.80E-01 1.56E-01 1.94E-01 3.76E-01
100 singlet -84.745254 5.75 46358 215.717 1.42E-02 -3.11E-01 4.50E-02 4.41E-02 3.17E-01
101 singlet -84.745022 5.75 46408 215.480 1.85E-02 -6.30E-02 4.89E-02 3.53E-01 3.62E-01
102 singlet -84.744767 5.76 46464 215.221 7.20E-03 1.22E-01 1.73E-01 7.81E-02 2.25E-01
103 singlet -84.744561 5.77 46510 215.011 5.69E-03 -5.04E-02 1.30E-01 1.44E-01 2.00E-01
104 singlet -84.743906 5.78 46653 214.349 2.60E-02 -2.47E-01 -3.34E-01 -1.05E-01 4.28E-01
105 singlet -84.743749 5.79 46688 214.191 1.64E-02 -3.08E-01 -1.11E-01 -9.08E-02 3.40E-01
106 singlet -84.743567 5.79 46728 214.008 2.32E-02 -1.57E-02 1.87E-01 3.58E-01 4.05E-01
107 singlet -84.743013 5.81 46849 213.452 4.77E-03 2.38E-02 9.56E-02 -1.54E-01 1.83E-01
108 singlet -84.742680 5.82 46922 213.120 4.25E-02 -5.22E-01 1.39E-01 -7.83E-02 5.46E-01
109 singlet -84.742333 5.83 46999 212.774 2.88E-02 1.09E-01 7.76E-02 -4.28E-01 4.49E-01
110 singlet -84.741786 5.84 47119 212.232 1.66E-02 -8.60E-02 -2.28E-01 -2.37E-01 3.40E-01
111 singlet -84.741737 5.84 47129 212.184 8.01E-03 -1.68E-01 3.29E-02 1.63E-01 2.36E-01
112 singlet -84.741193 5.86 47249 211.648 1.37E-03 -5.39E-02 5.60E-02 5.92E-02 9.78E-02
113 singlet -84.740858 5.87 47322 211.319 9.75E-03 -5.13E-02 5.90E-02 -2.48E-01 2.60E-01
114 singlet -84.740489 5.88 47403 210.958 3.04E-02 3.09E-01 -3.34E-01 6.37E-02 4.60E-01
115 singlet -84.740353 5.88 47433 210.825 7.16E-02 5.74E-01 4.08E-01 2.06E-02 7.05E-01
116 singlet -84.740204 5.88 47466 210.679 1.32E-02 -2.71E-01 1.11E-01 -7.52E-02 3.02E-01
117 singlet -84.739283 5.91 47668 209.786 2.61E-03 2.80E-02 -1.20E-01 -5.20E-02 1.34E-01
118 singlet -84.738604 5.93 47817 209.133 5.19E-03 1.00E-01 -9.20E-02 -1.31E-01 1.89E-01
119 singlet -84.738406 5.93 47861 208.942 4.62E-02 3.76E-01 -4.11E-01 8.31E-02 5.64E-01
120 singlet -84.738177 5.94 47911 208.724 1.59E-02 -1.03E-01 3.09E-01 -5.34E-02 3.30E-01
121 singlet -84.737872 5.95 47978 208.432 4.56E-03 1.36E-01 -9.66E-03 -1.12E-01 1.77E-01
122 singlet -84.737618 5.96 48033 208.191 5.20E-03 -1.42E-01 -1.27E-02 1.23E-01 1.88E-01
123 singlet -84.737247 5.97 48115 207.838 6.50E-02 5.64E-01 -2.06E-01 -2.89E-01 6.67E-01
124 singlet -84.736782 5.98 48217 207.398 1.11E-02 -4.90E-02 -1.23E-01 -2.41E-01 2.75E-01
125 singlet -84.736306 5.99 48321 206.950 1.17E-02 1.35E-01 -2.47E-01 2.94E-02 2.83E-01
126 singlet -84.736039 6.00 48380 206.699 1.48E-02 1.94E-01 -2.45E-01 -5.41E-02 3.17E-01
127 singlet -84.735823 6.00 48427 206.497 1.99E-03 6.32E-02 -1.66E-02 9.62E-02 1.16E-01
128 singlet -84.735566 6.01 48484 206.257 3.40E-02 -3.98E-01 2.17E-01 1.57E-01 4.80E-01
129 singlet -84.735269 6.02 48549 205.980 4.45E-03 1.58E-01 6.98E-02 -1.14E-02 1.73E-01
130 singlet -84.735201 6.02 48564 205.917 1.09E-04 -1.97E-03 -3.79E-03 -2.68E-02 2.72E-02
131 singlet -84.735109 6.02 48584 205.831 1.45E-02 1.79E-01 -1.95E-01 -1.66E-01 3.13E-01
132 singlet -84.734650 6.04 48685 205.405 1.02E-02 1.91E-01 7.56E-02 1.63E-01 2.62E-01
133 singlet -84.734580 6.04 48700 205.340 3.97E-02 5.06E-01 -2.24E-02 -1.07E-01 5.18E-01
134 singlet -84.734304 6.05 48761 205.085 3.04E-02 1.62E-01 4.14E-01 -8.29E-02 4.53E-01
135 singlet -84.734183 6.05 48787 204.973 1.97E-02 -1.45E-01 -3.34E-01 -1.58E-02 3.65E-01
136 singlet -84.733691 6.06 48895 204.521 3.38E-02 -4.60E-01 9.70E-02 -7.63E-02 4.77E-01
137 singlet -84.733628 6.06 48909 204.463 3.93E-03 9.13E-02 -9.03E-02 9.98E-02 1.62E-01
138 singlet -84.733127 6.08 49019 204.004 2.07E-02 -2.33E-01 -2.60E-01 -1.29E-01 3.73E-01
139 singlet -84.732919 6.08 49065 203.815 8.16E-03 2.29E-01 -2.74E-02 3.90E-02 2.34E-01
140 singlet -84.732808 6.09 49089 203.713 3.56E-02 -4.61E-01 8.55E-03 -1.60E-01 4.88E-01
141 singlet -84.732218 6.10 49219 203.177 5.85E-02 5.34E-01 -2.27E-01 -2.32E-01 6.25E-01
142 singlet -84.731947 6.11 49278 202.933 1.87E-02 3.74E-02 -1.05E-01 -3.36E-01 3.54E-01
143 singlet -84.731588 6.12 49357 202.609 2.07E-02 2.19E-01 -2.04E-01 -2.19E-01 3.71E-01
144 singlet -84.731193 6.13 49443 202.253 4.70E-03 3.99E-02 -1.48E-01 -8.80E-02 1.76E-01
145 singlet -84.731085 6.13 49467 202.156 9.98E-03 2.40E-01 -9.13E-02 2.20E-02 2.57E-01
146 singlet -84.730970 6.14 49492 202.053 1.43E-02 -2.32E-01 -2.07E-02 -2.02E-01 3.09E-01
147 singlet -84.730816 6.14 49526 201.915 1.46E-03 -4.00E-02 8.94E-02 -1.02E-02 9.85E-02
148 singlet -84.730677 6.14 49557 201.791 1.82E-02 8.19E-04 -2.60E-01 -2.31E-01 3.48E-01
149 singlet -84.730375 6.15 49623 201.521 3.79E-03 8.72E-02 1.32E-01 -4.95E-03 1.58E-01
150 singlet -84.729406 6.18 49836 200.661 9.23E-03 -6.02E-02 -1.90E-01 1.45E-01 2.47E-01
151 singlet -84.729297 6.18 49860 200.565 1.10E-02 4.27E-02 -2.51E-01 9.00E-02 2.70E-01
152 singlet -84.729194 6.18 49882 200.474 1.76E-02 -6.35E-02 3.18E-01 1.05E-01 3.41E-01
153 singlet -84.728661 6.20 49999 200.005 2.84E-02 3.66E-01 8.62E-02 -2.14E-01 4.33E-01
154 singlet -84.728533 6.20 50027 199.893 8.39E-02 -2.52E-01 6.35E-01 2.90E-01 7.43E-01
155 singlet -84.727988 6.22 50147 199.416 1.06E-01 -5.16E-01 -6.34E-01 -1.65E-01 8.34E-01
156 singlet -84.727853 6.22 50177 199.298 8.50E-03 -1.17E-01 1.95E-01 -6.09E-02 2.36E-01
157 singlet -84.727463 6.23 50262 198.959 2.37E-02 4.05E-02 -1.66E-01 3.55E-01 3.94E-01
158 singlet -84.727138 6.24 50333 198.677 1.60E-02 5.93E-03 -1.99E-01 2.55E-01 3.24E-01
159 singlet -84.726899 6.25 50386 198.470 1.53E-03 6.40E-02 1.00E-04 7.70E-02 1.00E-01
160 singlet -84.726339 6.26 50509 197.987 2.07E-02 -4.94E-02 -2.63E-01 -2.51E-01 3.67E-01
161 singlet -84.726155 6.27 50549 197.829 1.37E-02 1.62E-01 -1.44E-01 2.05E-01 2.99E-01
162 singlet -84.725969 6.27 50590 197.669 3.94E-02 -1.95E-01 3.92E-01 2.53E-01 5.06E-01
163 singlet -84.725867 6.28 50612 197.582 2.09E-02 1.23E-01 -2.43E-01 2.48E-01 3.68E-01
164 singlet -84.725585 6.28 50674 197.340 1.13E-02 -2.52E-01 5.43E-02 -8.38E-02 2.71E-01
165 singlet -84.725481 6.29 50697 197.251 4.23E-02 6.73E-02 1.06E-01 -5.08E-01 5.24E-01
166 singlet -84.725078 6.30 50786 196.908 2.11E-02 -3.43E-02 9.97E-02 3.55E-01 3.70E-01
167 singlet -84.724909 6.30 50823 196.765 4.08E-02 4.78E-01 -1.25E-02 1.88E-01 5.14E-01
168 singlet -84.724659 6.31 50878 196.552 1.33E-02 6.70E-02 -2.72E-01 8.54E-02 2.93E-01
169 singlet -84.724565 6.31 50898 196.473 4.05E-02 4.07E-02 5.04E-01 7.67E-02 5.12E-01
170 singlet -84.724305 6.32 50955 196.252 7.17E-03 -1.37E-01 -1.50E-01 -6.76E-02 2.15E-01
171 singlet -84.724045 6.32 51012 196.033 1.55E-02 2.77E-01 1.31E-01 -7.61E-02 3.16E-01
172 singlet -84.723746 6.33 51078 195.781 2.61E-02 6.60E-02 3.92E-01 9.96E-02 4.10E-01
173 singlet -84.723108 6.35 51218 195.246 5.58E-03 -1.49E-01 -1.10E-01 -3.73E-02 1.89E-01
174 singlet -84.722761 6.36 51294 194.956 1.49E-02 -2.66E-01 -1.26E-01 -9.34E-02 3.09E-01
175 singlet -84.722501 6.37 51351 194.740 1.13E-01 9.23E-02 8.29E-01 1.77E-01 8.53E-01
176 singlet -84.721925 6.38 51478 194.261 4.97E-03 -1.71E-02 -1.76E-01 1.49E-02 1.78E-01
177 singlet -84.721236 6.40 51629 193.692 2.60E-02 -2.42E-01 2.35E-01 2.28E-01 4.07E-01
178 singlet -84.721163 6.40 51645 193.632 2.76E-03 2.47E-03 -4.45E-02 1.25E-01 1.32E-01
179 singlet -84.721045 6.41 51671 193.535 1.22E-02 -2.69E-01 -4.51E-02 -6.05E-02 2.79E-01
180 singlet -84.720746 6.41 51736 193.290 8.50E-03 -2.92E-02 -1.36E-01 -1.85E-01 2.32E-01
181 singlet -84.720476 6.42 51796 193.068 7.87E-03 1.65E-01 1.49E-01 9.35E-03 2.23E-01
182 singlet -84.720165 6.43 51864 192.815 1.25E-02 -1.70E-01 -2.14E-01 -6.77E-02 2.82E-01
183 singlet -84.719889 6.44 51924 192.589 4.04E-02 -7.25E-02 -3.46E-01 -3.61E-01 5.06E-01
184 singlet -84.719620 6.45 51984 192.371 1.73E-02 -1.85E-01 2.55E-01 -1.01E-01 3.31E-01
185 singlet -84.719393 6.45 52033 192.186 3.22E-02 1.26E-01 4.06E-01 1.49E-01 4.51E-01
186 singlet -84.719069 6.46 52104 191.924 2.45E-02 -3.20E-01 2.03E-01 -1.05E-01 3.93E-01
187 singlet -84.718867 6.47 52149 191.761 3.14E-02 1.61E-01 4.04E-01 9.32E-02 4.45E-01
188 singlet -84.718629 6.47 52201 191.569 1.17E-02 -2.24E-01 1.25E-01 -8.75E-02 2.71E-01
189 singlet -84.718391 6.48 52253 191.378 7.91E-03 1.46E-01 1.09E-01 -1.27E-01 2.23E-01
190 singlet -84.718315 6.48 52270 191.316 6.62E-02 1.87E-01 1.18E-01 6.06E-01 6.46E-01
191 singlet -84.718077 6.49 52322 191.125 5.47E-03 2.73E-02 -1.54E-01 9.94E-02 1.85E-01
192 singlet -84.717754 6.50 52393 190.867 1.28E-02 -2.21E-01 -4.19E-02 1.74E-01 2.84E-01
193 singlet -84.717504 6.50 52448 190.668 2.54E-02 -3.90E-02 -1.62E-01 3.62E-01 3.99E-01
194 singlet -84.717273 6.51 52499 190.483 1.07E-01 -7.16E-01 -1.82E-01 -3.55E-01 8.20E-01
195 singlet -84.717057 6.51 52546 190.312 8.38E-02 -3.05E-02 7.19E-01 8.20E-02 7.24E-01
196 singlet -84.716826 6.52 52597 190.128 2.51E-02 -1.60E-01 -3.61E-01 -3.23E-02 3.96E-01
197 singlet -84.716488 6.53 52671 189.860 1.39E-02 2.66E-02 -2.73E-01 -1.08E-01 2.95E-01
198 singlet -84.716365 6.53 52698 189.763 1.56E-02 2.14E-01 1.75E-01 1.44E-01 3.12E-01
199 singlet -84.715834 6.55 52814 189.344 7.52E-02 -1.92E-01 1.04E-01 6.48E-01 6.84E-01
200 singlet -84.715478 6.56 52893 189.064 7.30E-03 -1.84E-02 1.22E-01 -1.73E-01 2.13E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.74Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.6903 105a -0.1733 1.83
104a -4.6100 105a -0.1733 92.41
104a -4.6100 106a -0.0970 4.9

2 singlet∆E (eV): 3.80Osc. strength : 5.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.6903 106a -0.0970 2
104a -4.6100 105a -0.1733 5.01
104a -4.6100 106a -0.0970 91.75

3 singlet∆E (eV): 4.00Osc. strength : 4.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -4.9339 105a -0.1733 1.88
102a -4.9339 108a 0.3677 4.21
102a -4.9339 109a 0.4093 3.41
104a -4.6100 107a 0.1426 74.99
104a -4.6100 108a 0.3677 8.59
104a -4.6100 111a 0.5717 1.17

4 singlet∆E (eV): 4.13Osc. strength : 5.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.9019 105a -0.1733 1.18
101a -4.9506 105a -0.1733 3.41
102a -4.9339 105a -0.1733 67.88
102a -4.9339 107a 0.1426 4.3
103a -4.9306 105a -0.1733 6
104a -4.6100 108a 0.3677 7.91
104a -4.6100 109a 0.4093 2.97

5 singlet∆E (eV): 4.14Osc. strength : 7.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -4.9339 105a -0.1733 9.75
102a -4.9339 106a -0.0970 11.23
102a -4.9339 107a 0.1426 18.04
102a -4.9339 109a 0.4093 4.17
103a -4.9306 106a -0.0970 1.32
103a -4.9306 107a 0.1426 1.73
104a -4.6100 107a 0.1426 2.57
104a -4.6100 108a 0.3677 20.17
104a -4.6100 109a 0.4093 20.7

6 singlet∆E (eV): 4.16Osc. strength : 3.92E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9506 106a -0.0970 1.04
102a -4.9339 106a -0.0970 2.83
103a -4.9306 105a -0.1733 1.32
103a -4.9306 106a -0.0970 54.53
103a -4.9306 107a 0.1426 1.19
103a -4.9306 108a 0.3677 2.87
103a -4.9306 109a 0.4093 1.21
103a -4.9306 110a 0.5550 2.45
103a -4.9306 111a 0.5717 11.4
103a -4.9306 112a 0.8129 1.17

7 singlet∆E (eV): 4.18Osc. strength : 8.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.9019 106a -0.0970 1.41
101a -4.9506 105a -0.1733 1.24
101a -4.9506 106a -0.0970 4.89
102a -4.9339 105a -0.1733 4.2
102a -4.9339 106a -0.0970 67.09
102a -4.9339 107a 0.1426 3.23
103a -4.9306 106a -0.0970 4.56
104a -4.6100 108a 0.3677 3.82
104a -4.6100 109a 0.4093 1.04
104a -4.6100 111a 0.5717 1.63

8 singlet∆E (eV): 4.20Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9506 105a -0.1733 5.38
101a -4.9506 107a 0.1426 5.23
101a -4.9506 110a 0.5550 2.61
101a -4.9506 111a 0.5717 4.82
101a -4.9506 112a 0.8129 1.05
101a -4.9506 114a 0.9186 1.66
102a -4.9339 105a -0.1733 3.86
102a -4.9339 108a 0.3677 1.58
103a -4.9306 105a -0.1733 23.97
103a -4.9306 106a -0.0970 3.22

9 singlet∆E (eV): 4.20Osc. strength : 3.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9506 105a -0.1733 26.69
101a -4.9506 107a 0.1426 5.1
101a -4.9506 108a 0.3677 5.54
101a -4.9506 109a 0.4093 4.68
101a -4.9506 110a 0.5550 9.09
101a -4.9506 111a 0.5717 8.74
101a -4.9506 112a 0.8129 2.49
101a -4.9506 114a 0.9186 3.67
102a -4.9339 106a -0.0970 1.9
102a -4.9339 107a 0.1426 1.69

10 singlet∆E (eV): 4.25Osc. strength : 2.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9506 105a -0.1733 5.19
101a -4.9506 106a -0.0970 3.23
101a -4.9506 107a 0.1426 28.23
101a -4.9506 109a 0.4093 28.03
101a -4.9506 110a 0.5550 12.09
101a -4.9506 111a 0.5717 2.35
101a -4.9506 112a 0.8129 3.33
101a -4.9506 114a 0.9186 4.41
102a -4.9339 107a 0.1426 1.67
102a -4.9339 109a 0.4093 2.11

11 singlet∆E (eV): 4.28Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9506 105a -0.1733 1.46
102a -4.9339 105a -0.1733 5.15
103a -4.9306 105a -0.1733 61.25
103a -4.9306 107a 0.1426 11.91
103a -4.9306 108a 0.3677 11.27
103a -4.9306 113a 0.8338 1.13

12 singlet∆E (eV): 4.33Osc. strength : 3.66E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9506 105a -0.1733 14.62
101a -4.9506 110a 0.5550 4.12
101a -4.9506 111a 0.5717 3.61
101a -4.9506 114a 0.9186 2.89
102a -4.9339 106a -0.0970 2.83
104a -4.6100 107a 0.1426 1.65
104a -4.6100 108a 0.3677 11.05
104a -4.6100 109a 0.4093 9.24
104a -4.6100 110a 0.5550 10.68
104a -4.6100 111a 0.5717 28.37

13 singlet∆E (eV): 4.33Osc. strength : 1.59E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9506 105a -0.1733 39.69
101a -4.9506 107a 0.1426 1.16
101a -4.9506 108a 0.3677 2.03
101a -4.9506 110a 0.5550 9.53
101a -4.9506 111a 0.5717 7.46
101a -4.9506 114a 0.9186 2.71
102a -4.9339 105a -0.1733 3
102a -4.9339 110a 0.5550 2.63
102a -4.9339 114a 0.9186 1.47
104a -4.6100 108a 0.3677 3.81

14 singlet∆E (eV): 4.35Osc. strength : 4.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9506 106a -0.0970 85.77
101a -4.9506 107a 0.1426 2.22
101a -4.9506 109a 0.4093 1.43
102a -4.9339 106a -0.0970 5.58

15 singlet∆E (eV): 4.44Osc. strength : 3.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.6903 107a 0.1426 1.75
102a -4.9339 107a 0.1426 2.18
102a -4.9339 108a 0.3677 4.65
102a -4.9339 109a 0.4093 6.21
102a -4.9339 110a 0.5550 1.03
102a -4.9339 112a 0.8129 1.52
102a -4.9339 113a 0.8338 1.7
104a -4.6100 107a 0.1426 13.44
104a -4.6100 108a 0.3677 18.6
104a -4.6100 109a 0.4093 11.03

16 singlet∆E (eV): 4.47Osc. strength : 7.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -4.9339 108a 0.3677 1.9
102a -4.9339 109a 0.4093 2.77
102a -4.9339 110a 0.5550 1.22
102a -4.9339 111a 0.5717 2.61
102a -4.9339 116a 0.9689 1.05
104a -4.6100 108a 0.3677 7.12
104a -4.6100 109a 0.4093 6.22
104a -4.6100 110a 0.5550 57.47
104a -4.6100 111a 0.5717 5.44
104a -4.6100 112a 0.8129 1.44

17 singlet∆E (eV): 4.51Osc. strength : 1.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9506 106a -0.0970 1.39
102a -4.9339 106a -0.0970 1.92
102a -4.9339 111a 0.5717 1.45
103a -4.9306 106a -0.0970 32.98
103a -4.9306 108a 0.3677 2.59
103a -4.9306 109a 0.4093 4.82
103a -4.9306 110a 0.5550 2.51
103a -4.9306 111a 0.5717 26.3
103a -4.9306 112a 0.8129 1.1
103a -4.9306 113a 0.8338 3.8

18 singlet∆E (eV): 4.56Osc. strength : 6.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9506 107a 0.1426 2.4
102a -4.9339 107a 0.1426 46.48
103a -4.9306 107a 0.1426 3.81
104a -4.6100 108a 0.3677 5.88
104a -4.6100 109a 0.4093 32.68
104a -4.6100 111a 0.5717 1.2

19 singlet∆E (eV): 4.61Osc. strength : 7.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.6903 107a 0.1426 1.44
101a -4.9506 108a 0.3677 1.06
102a -4.9339 107a 0.1426 3.73
102a -4.9339 108a 0.3677 13.75
102a -4.9339 109a 0.4093 6.48
102a -4.9339 111a 0.5717 6.02
103a -4.9306 108a 0.3677 1.4
104a -4.6100 108a 0.3677 4.64
104a -4.6100 109a 0.4093 3.73
104a -4.6100 110a 0.5550 4.04

20 singlet∆E (eV): 4.64Osc. strength : 4.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -4.9339 110a 0.5550 1.27
102a -4.9339 111a 0.5717 5.18
102a -4.9339 112a 0.8129 1.84
102a -4.9339 113a 0.8338 1.31
102a -4.9339 118a 1.1170 1.02
102a -4.9339 119a 1.1405 1.04
104a -4.6100 110a 0.5550 4.49
104a -4.6100 111a 0.5717 3.21
104a -4.6100 112a 0.8129 3.4
104a -4.6100 113a 0.8338 38.42

21 singlet∆E (eV): 4.68Osc. strength : 1.12E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.6903 106a -0.0970 1.4
101a -4.9506 107a 0.1426 1.35
101a -4.9506 111a 0.5717 1.17
102a -4.9339 109a 0.4093 2.06
102a -4.9339 110a 0.5550 6.65
102a -4.9339 111a 0.5717 12.68
102a -4.9339 115a 0.9512 1.97
102a -4.9339 116a 0.9689 1.85
103a -4.9306 111a 0.5717 1.11
104a -4.6100 110a 0.5550 4.51

22 singlet∆E (eV): 4.70Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -4.9339 107a 0.1426 2.01
103a -4.9306 107a 0.1426 42.97
103a -4.9306 108a 0.3677 17.28
103a -4.9306 110a 0.5550 2.76
103a -4.9306 111a 0.5717 1.91
103a -4.9306 112a 0.8129 1.41
103a -4.9306 113a 0.8338 12.61
103a -4.9306 114a 0.9186 2.04
103a -4.9306 116a 0.9689 1.11
104a -4.6100 113a 0.8338 1.97

23 singlet∆E (eV): 4.72Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9506 107a 0.1426 3.26
101a -4.9506 108a 0.3677 3.38
101a -4.9506 112a 0.8129 1.46
102a -4.9339 107a 0.1426 5.06
102a -4.9339 108a 0.3677 11.39
102a -4.9339 109a 0.4093 10.77
102a -4.9339 110a 0.5550 3.81
102a -4.9339 112a 0.8129 4.58
102a -4.9339 113a 0.8338 2.32
102a -4.9339 118a 1.1170 2.63

24 singlet∆E (eV): 4.72Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9506 107a 0.1426 37.9
101a -4.9506 109a 0.4093 13.47
101a -4.9506 112a 0.8129 18.1
101a -4.9506 118a 1.1170 3.01
102a -4.9339 107a 0.1426 1.05
102a -4.9339 108a 0.3677 4.94
104a -4.6100 114a 0.9186 1.51
104a -4.6100 115a 0.9512 3.2
104a -4.6100 118a 1.1170 1.16
104a -4.6100 119a 1.1405 1.46

25 singlet∆E (eV): 4.75Osc. strength : 7.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9506 107a 0.1426 1.6
101a -4.9506 108a 0.3677 1.28
101a -4.9506 109a 0.4093 1.77
101a -4.9506 110a 0.5550 1.04
101a -4.9506 112a 0.8129 1.84
102a -4.9339 108a 0.3677 7.63
102a -4.9339 110a 0.5550 10.72
102a -4.9339 113a 0.8338 1.64
102a -4.9339 115a 0.9512 5.03
102a -4.9339 116a 0.9689 1.36

26 singlet∆E (eV): 4.80Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9506 109a 0.4093 1.05
102a -4.9339 108a 0.3677 12.34
102a -4.9339 109a 0.4093 17.18
102a -4.9339 110a 0.5550 12.46
102a -4.9339 111a 0.5717 2.38
102a -4.9339 115a 0.9512 3.97
103a -4.9306 108a 0.3677 1.09
104a -4.6100 111a 0.5717 1
104a -4.6100 115a 0.9512 1.19
104a -4.6100 116a 0.9689 5.22

27 singlet∆E (eV): 4.83Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.6903 106a -0.0970 1.36
101a -4.9506 108a 0.3677 4.27
102a -4.9339 108a 0.3677 10.92
102a -4.9339 109a 0.4093 7.76
102a -4.9339 110a 0.5550 11.26
102a -4.9339 113a 0.8338 1.97
102a -4.9339 114a 0.9186 1.02
102a -4.9339 116a 0.9689 2.48
103a -4.9306 108a 0.3677 1.8
103a -4.9306 110a 0.5550 1.01

28 singlet∆E (eV): 4.85Osc. strength : 3.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.6903 105a -0.1733 51.2
101a -4.9506 108a 0.3677 14.33
101a -4.9506 109a 0.4093 3.07
101a -4.9506 110a 0.5550 3.09
101a -4.9506 116a 0.9689 2.09
102a -4.9339 108a 0.3677 2.68
102a -4.9339 110a 0.5550 1.61
102a -4.9339 112a 0.8129 2.22
104a -4.6100 105a -0.1733 1.03
104a -4.6100 113a 0.8338 2.73

29 singlet∆E (eV): 4.85Osc. strength : 5.44E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.6903 105a -0.1733 36.22
100a -5.6903 106a -0.0970 2.87
101a -4.9506 108a 0.3677 25.15
101a -4.9506 109a 0.4093 4.41
101a -4.9506 110a 0.5550 6.54
101a -4.9506 116a 0.9689 3.03
102a -4.9339 108a 0.3677 6.3
104a -4.6100 112a 0.8129 1.18

30 singlet∆E (eV): 4.86Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.6903 106a -0.0970 1.7
101a -4.9506 108a 0.3677 6.88
101a -4.9506 110a 0.5550 2.35
101a -4.9506 116a 0.9689 1.66
102a -4.9339 108a 0.3677 1.24
102a -4.9339 109a 0.4093 2.57
102a -4.9339 110a 0.5550 3.07
102a -4.9339 111a 0.5717 4.93
102a -4.9339 112a 0.8129 1.24
103a -4.9306 108a 0.3677 15.26

31 singlet∆E (eV): 4.87Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.6903 105a -0.1733 2.46
100a -5.6903 106a -0.0970 6.25
101a -4.9506 108a 0.3677 3.56
101a -4.9506 110a 0.5550 2.22
102a -4.9339 108a 0.3677 1.26
102a -4.9339 110a 0.5550 5.87
102a -4.9339 111a 0.5717 3.77
102a -4.9339 112a 0.8129 2.95
103a -4.9306 108a 0.3677 6.93
103a -4.9306 109a 0.4093 7.17

32 singlet∆E (eV): 4.90Osc. strength : 2.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.6903 106a -0.0970 1.46
101a -4.9506 107a 0.1426 1.89
101a -4.9506 108a 0.3677 4.7
101a -4.9506 109a 0.4093 9.84
101a -4.9506 112a 0.8129 8.4
101a -4.9506 113a 0.8338 1.4
101a -4.9506 115a 0.9512 30.02
101a -4.9506 116a 0.9689 13.98
101a -4.9506 118a 1.1170 2.99
101a -4.9506 119a 1.1405 5.84

33 singlet∆E (eV): 4.91Osc. strength : 2.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.6903 106a -0.0970 11.73
101a -4.9506 109a 0.4093 2.92
101a -4.9506 115a 0.9512 1.88
102a -4.9339 109a 0.4093 1.3
103a -4.9306 108a 0.3677 3.14
103a -4.9306 109a 0.4093 36.8
103a -4.9306 110a 0.5550 5.8
103a -4.9306 111a 0.5717 8.03
103a -4.9306 113a 0.8338 5.62
103a -4.9306 116a 0.9689 3.55

34 singlet∆E (eV): 4.91Osc. strength : 6.91E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.9019 106a -0.0970 2.18
100a -5.6903 105a -0.1733 1.85
100a -5.6903 106a -0.0970 60.88
102a -4.9339 109a 0.4093 1.04
103a -4.9306 109a 0.4093 9.14
103a -4.9306 111a 0.5717 2.18
103a -4.9306 113a 0.8338 1.78
104a -4.6100 106a -0.0970 1.56
104a -4.6100 113a 0.8338 1.17
104a -4.6100 114a 0.9186 3.77

35 singlet∆E (eV): 4.93Osc. strength : 3.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -4.9339 107a 0.1426 1.33
102a -4.9339 108a 0.3677 1.82
102a -4.9339 109a 0.4093 14.29
102a -4.9339 110a 0.5550 5.23
102a -4.9339 111a 0.5717 15.91
102a -4.9339 118a 1.1170 1.62
103a -4.9306 110a 0.5550 2.46
103a -4.9306 111a 0.5717 1.19
103a -4.9306 113a 0.8338 1.2
104a -4.6100 109a 0.4093 1.74

36 singlet∆E (eV): 4.94Osc. strength : 4.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -4.9339 110a 0.5550 2.11
102a -4.9339 111a 0.5717 2.82
102a -4.9339 112a 0.8129 1.14
102a -4.9339 113a 0.8338 2.82
102a -4.9339 117a 1.0329 1.39
103a -4.9306 109a 0.4093 2.91
103a -4.9306 110a 0.5550 21.19
103a -4.9306 111a 0.5717 1.72
103a -4.9306 113a 0.8338 18.71
103a -4.9306 115a 0.9512 5

37 singlet∆E (eV): 4.96Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9506 107a 0.1426 1.3
101a -4.9506 108a 0.3677 12.82
101a -4.9506 109a 0.4093 5.16
101a -4.9506 110a 0.5550 8.07
101a -4.9506 111a 0.5717 10.52
101a -4.9506 112a 0.8129 9.71
101a -4.9506 115a 0.9512 1.12
101a -4.9506 116a 0.9689 5.54
101a -4.9506 117a 1.0329 1.53
101a -4.9506 118a 1.1170 2.04

38 singlet∆E (eV): 4.99Osc. strength : 5.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9506 107a 0.1426 1.24
101a -4.9506 109a 0.4093 6.22
101a -4.9506 110a 0.5550 4.12
101a -4.9506 111a 0.5717 1.26
101a -4.9506 112a 0.8129 3.95
101a -4.9506 116a 0.9689 3.41
101a -4.9506 118a 1.1170 3.78
101a -4.9506 120a 1.3492 1.05
102a -4.9339 108a 0.3677 2.76
102a -4.9339 110a 0.5550 1.43

39 singlet∆E (eV): 5.00Osc. strength : 5.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.9019 105a -0.1733 1.23
99a -5.9019 106a -0.0970 2.01
102a -4.9339 110a 0.5550 4.95
102a -4.9339 111a 0.5717 17.83
102a -4.9339 114a 0.9186 3.71
102a -4.9339 116a 0.9689 1.35
103a -4.9306 110a 0.5550 2.2
103a -4.9306 111a 0.5717 3.56
103a -4.9306 114a 0.9186 1.04
104a -4.6100 111a 0.5717 2.45

40 singlet∆E (eV): 5.01Osc. strength : 9.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -6.1204 105a -0.1733 4.36
99a -5.9019 105a -0.1733 70.85
99a -5.9019 106a -0.0970 3.95
102a -4.9339 105a -0.1733 1.34
103a -4.9306 110a 0.5550 1.03
103a -4.9306 111a 0.5717 1.24
103a -4.9306 114a 0.9186 1.35
103a -4.9306 115a 0.9512 1.68
103a -4.9306 118a 1.1170 1.99
103a -4.9306 119a 1.1405 1.82

41 singlet∆E (eV): 5.01Osc. strength : 4.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.9019 105a -0.1733 11.84
102a -4.9339 110a 0.5550 1.46
102a -4.9339 111a 0.5717 1.75
102a -4.9339 114a 0.9186 1.03
102a -4.9339 118a 1.1170 1.06
103a -4.9306 107a 0.1426 2.2
103a -4.9306 108a 0.3677 3.45
103a -4.9306 109a 0.4093 1.73
103a -4.9306 110a 0.5550 5.02
103a -4.9306 111a 0.5717 6.36

42 singlet∆E (eV): 5.04Osc. strength : 2.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9506 107a 0.1426 2.75
101a -4.9506 109a 0.4093 4.47
101a -4.9506 110a 0.5550 17.39
101a -4.9506 111a 0.5717 26.48
101a -4.9506 112a 0.8129 6.59
101a -4.9506 113a 0.8338 2.67
101a -4.9506 116a 0.9689 1.07
101a -4.9506 117a 1.0329 3.11
101a -4.9506 118a 1.1170 14.45
101a -4.9506 119a 1.1405 1.11

43 singlet∆E (eV): 5.06Osc. strength : 2.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -6.1204 105a -0.1733 1.53
98a -6.1204 106a -0.0970 4.42
99a -5.9019 105a -0.1733 4.51
99a -5.9019 106a -0.0970 66.91
100a -5.6903 106a -0.0970 1.71
102a -4.9339 106a -0.0970 1.46
102a -4.9339 114a 0.9186 1.14
104a -4.6100 117a 1.0329 3.86

44 singlet∆E (eV): 5.07Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -4.9339 112a 0.8129 18.29
102a -4.9339 113a 0.8338 3.72
102a -4.9339 115a 0.9512 7.36
102a -4.9339 116a 0.9689 4.18
102a -4.9339 119a 1.1405 1.43
103a -4.9306 112a 0.8129 1.95
104a -4.6100 112a 0.8129 16.45
104a -4.6100 114a 0.9186 5.56
104a -4.6100 115a 0.9512 8.6
104a -4.6100 116a 0.9689 1.26

45 singlet∆E (eV): 5.10Osc. strength : 3.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -6.1204 105a -0.1733 6.24
99a -5.9019 105a -0.1733 2.88
99a -5.9019 106a -0.0970 2.04
100a -5.6903 106a -0.0970 1.01
100a -5.6903 107a 0.1426 8.11
100a -5.6903 108a 0.3677 2.45
100a -5.6903 111a 0.5717 2.54
102a -4.9339 108a 0.3677 1.51
102a -4.9339 110a 0.5550 1.54
102a -4.9339 112a 0.8129 2.5

46 singlet∆E (eV): 5.11Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1075 105a -0.1733 1.96
91a -7.1075 106a -0.0970 1.45
92a -6.8379 106a -0.0970 5.34
93a -6.6982 106a -0.0970 1.11
94a -6.5121 105a -0.1733 1.58
94a -6.5121 106a -0.0970 1.13
97a -6.1967 105a -0.1733 5.49
98a -6.1204 105a -0.1733 53.63
99a -5.9019 105a -0.1733 2.51
99a -5.9019 106a -0.0970 11.18

47 singlet∆E (eV): 5.12Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.9019 107a 0.1426 1.65
99a -5.9019 108a 0.3677 4.03
100a -5.6903 107a 0.1426 52.44
100a -5.6903 108a 0.3677 6.64
102a -4.9339 109a 0.4093 1.58
102a -4.9339 113a 0.8338 7.04
102a -4.9339 114a 0.9186 1.56
104a -4.6100 113a 0.8338 3.68
104a -4.6100 114a 0.9186 3.31
104a -4.6100 119a 1.1405 1.17

48 singlet∆E (eV): 5.14Osc. strength : 9.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -6.1204 106a -0.0970 2.36
100a -5.6903 107a 0.1426 3.99
101a -4.9506 115a 0.9512 1.64
101a -4.9506 116a 0.9689 1.29
102a -4.9339 115a 0.9512 16.37
102a -4.9339 116a 0.9689 11.23
102a -4.9339 118a 1.1170 5.78
102a -4.9339 119a 1.1405 1.77
103a -4.9306 115a 0.9512 1.43
104a -4.6100 112a 0.8129 3.17

49 singlet∆E (eV): 5.17Osc. strength : 2.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.6903 107a 0.1426 1.94
101a -4.9506 111a 0.5717 1.23
101a -4.9506 116a 0.9689 1.17
102a -4.9339 112a 0.8129 1.09
102a -4.9339 113a 0.8338 1.57
102a -4.9339 115a 0.9512 4.37
102a -4.9339 116a 0.9689 8.29
103a -4.9306 110a 0.5550 14.08
103a -4.9306 111a 0.5717 9.43
103a -4.9306 112a 0.8129 6.46

50 singlet∆E (eV): 5.19Osc. strength : 4.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -6.1204 106a -0.0970 4.63
99a -5.9019 107a 0.1426 5.82
100a -5.6903 107a 0.1426 4.12
100a -5.6903 108a 0.3677 1.38
101a -4.9506 112a 0.8129 1.18
101a -4.9506 114a 0.9186 2.9
102a -4.9339 111a 0.5717 1.56
102a -4.9339 112a 0.8129 7.44
102a -4.9339 113a 0.8338 3.98
102a -4.9339 114a 0.9186 5.04

51 singlet∆E (eV): 5.19Osc. strength : 4.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -6.1204 106a -0.0970 1.74
99a -5.9019 107a 0.1426 2.16
100a -5.6903 108a 0.3677 2.89
102a -4.9339 110a 0.5550 3.55
102a -4.9339 113a 0.8338 3.69
102a -4.9339 114a 0.9186 1.68
102a -4.9339 115a 0.9512 4.39
102a -4.9339 116a 0.9689 8.47
102a -4.9339 117a 1.0329 1.56
102a -4.9339 118a 1.1170 2.86

52 singlet∆E (eV): 5.22Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.1967 106a -0.0970 1.97
98a -6.1204 106a -0.0970 68.91
99a -5.9019 106a -0.0970 1.66
99a -5.9019 107a 0.1426 5.72
100a -5.6903 106a -0.0970 1.87
100a -5.6903 107a 0.1426 1.04
102a -4.9339 113a 0.8338 1.7
102a -4.9339 118a 1.1170 1.63
104a -4.6100 119a 1.1405 2.38

53 singlet∆E (eV): 5.23Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -6.1204 106a -0.0970 5.57
99a -5.9019 107a 0.1426 21.54
99a -5.9019 109a 0.4093 2.08
100a -5.6903 107a 0.1426 1.29
100a -5.6903 108a 0.3677 6.08
100a -5.6903 109a 0.4093 1.49
101a -4.9506 111a 0.5717 2.44
101a -4.9506 113a 0.8338 1.34
101a -4.9506 114a 0.9186 8.59
102a -4.9339 110a 0.5550 1.29

54 singlet∆E (eV): 5.24Osc. strength : 3.15E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.9019 107a 0.1426 8.25
100a -5.6903 108a 0.3677 3.2
101a -4.9506 108a 0.3677 1.45
101a -4.9506 111a 0.5717 8.92
101a -4.9506 113a 0.8338 5.86
101a -4.9506 114a 0.9186 23.09
101a -4.9506 115a 0.9512 1.35
101a -4.9506 119a 1.1405 1.75
102a -4.9339 112a 0.8129 10.15
102a -4.9339 115a 0.9512 5.18

55 singlet∆E (eV): 5.25Osc. strength : 6.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.9019 107a 0.1426 1.08
101a -4.9506 108a 0.3677 1.11
101a -4.9506 111a 0.5717 4.32
101a -4.9506 112a 0.8129 2.25
101a -4.9506 113a 0.8338 3.69
101a -4.9506 114a 0.9186 9.93
101a -4.9506 118a 1.1170 1.22
102a -4.9339 112a 0.8129 1.86
102a -4.9339 114a 0.9186 18.96
102a -4.9339 115a 0.9512 8.92

56 singlet∆E (eV): 5.28Osc. strength : 2.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.1967 105a -0.1733 2.1
98a -6.1204 105a -0.1733 1.57
102a -4.9339 112a 0.8129 2.27
102a -4.9339 116a 0.9689 2.08
103a -4.9306 109a 0.4093 5.8
103a -4.9306 110a 0.5550 1.67
103a -4.9306 112a 0.8129 6.2
103a -4.9306 113a 0.8338 4.02
103a -4.9306 114a 0.9186 3.23
103a -4.9306 115a 0.9512 4.53

57 singlet∆E (eV): 5.29Osc. strength : 8.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1075 105a -0.1733 3.52
91a -7.1075 106a -0.0970 1.56
92a -6.8379 106a -0.0970 4.97
93a -6.6982 106a -0.0970 1.56
94a -6.5121 105a -0.1733 6.3
94a -6.5121 106a -0.0970 1.3
95a -6.4090 105a -0.1733 4.12
97a -6.1967 105a -0.1733 30.74
97a -6.1967 106a -0.0970 3.12
98a -6.1204 105a -0.1733 23

58 singlet∆E (eV): 5.30Osc. strength : 2.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.9019 107a 0.1426 6.85
100a -5.6903 109a 0.4093 3.16
101a -4.9506 117a 1.0329 1.08
102a -4.9339 113a 0.8338 12.09
102a -4.9339 114a 0.9186 5.04
102a -4.9339 116a 0.9689 3.23
102a -4.9339 117a 1.0329 9.45
102a -4.9339 118a 1.1170 15.3
102a -4.9339 121a 1.3917 1.01
103a -4.9306 112a 0.8129 3.35

59 singlet∆E (eV): 5.32Osc. strength : 8.31E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9506 108a 0.3677 2.03
101a -4.9506 111a 0.5717 1.4
101a -4.9506 112a 0.8129 1.95
101a -4.9506 113a 0.8338 7.28
101a -4.9506 115a 0.9512 5.48
101a -4.9506 116a 0.9689 1.14
101a -4.9506 117a 1.0329 7.84
102a -4.9339 114a 0.9186 1.6
102a -4.9339 115a 0.9512 1.85
102a -4.9339 116a 0.9689 1.12

60 singlet∆E (eV): 5.32Osc. strength : 3.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9506 108a 0.3677 1.77
101a -4.9506 111a 0.5717 2.66
101a -4.9506 113a 0.8338 10.16
101a -4.9506 114a 0.9186 3.46
101a -4.9506 115a 0.9512 10.19
101a -4.9506 116a 0.9689 2.76
101a -4.9506 117a 1.0329 6.76
101a -4.9506 122a 1.4497 2.89
101a -4.9506 123a 1.6284 1.16
102a -4.9339 112a 0.8129 1.6

61 singlet∆E (eV): 5.33Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.1967 105a -0.1733 1.53
97a -6.1967 106a -0.0970 1.58
100a -5.6903 107a 0.1426 1.28
101a -4.9506 113a 0.8338 2.43
101a -4.9506 115a 0.9512 3.38
101a -4.9506 116a 0.9689 3.75
101a -4.9506 117a 1.0329 1.78
102a -4.9339 113a 0.8338 4.6
102a -4.9339 114a 0.9186 3.67
102a -4.9339 116a 0.9689 4.24

62 singlet∆E (eV): 5.34Osc. strength : 3.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.3701 106a -0.0970 9.72
96a -6.3701 111a 0.5717 3.14
96a -6.3701 114a 0.9186 1.34
96a -6.3701 115a 0.9512 1.38
96a -6.3701 116a 0.9689 1.19
97a -6.1967 105a -0.1733 11.28
97a -6.1967 106a -0.0970 36.86
97a -6.1967 107a 0.1426 1.06
98a -6.1204 106a -0.0970 1.45
98a -6.1204 107a 0.1426 1.8

63 singlet∆E (eV): 5.36Osc. strength : 3.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.1967 105a -0.1733 2.59
97a -6.1967 106a -0.0970 9.9
97a -6.1967 107a 0.1426 1.52
98a -6.1204 107a 0.1426 5.08
98a -6.1204 108a 0.3677 1.25
99a -5.9019 107a 0.1426 7.42
100a -5.6903 109a 0.4093 4.23
100a -5.6903 110a 0.5550 1.47
100a -5.6903 111a 0.5717 1.43
101a -4.9506 113a 0.8338 1.22

64 singlet∆E (eV): 5.36Osc. strength : 7.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1075 105a -0.1733 3.96
91a -7.1075 106a -0.0970 1.34
92a -6.8379 106a -0.0970 5.18
93a -6.6982 106a -0.0970 1.09
94a -6.5121 105a -0.1733 9.2
94a -6.5121 106a -0.0970 1.61
95a -6.4090 105a -0.1733 5.64
96a -6.3701 106a -0.0970 6.86
96a -6.3701 111a 0.5717 1.1
97a -6.1967 105a -0.1733 23.86

65 singlet∆E (eV): 5.39Osc. strength : 6.83E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.1967 106a -0.0970 1.01
101a -4.9506 112a 0.8129 1.37
101a -4.9506 113a 0.8338 6.72
101a -4.9506 114a 0.9186 1.65
101a -4.9506 115a 0.9512 1.12
101a -4.9506 118a 1.1170 4.03
102a -4.9339 112a 0.8129 3.09
102a -4.9339 113a 0.8338 1.52
102a -4.9339 114a 0.9186 2.16
102a -4.9339 116a 0.9689 1.56

66 singlet∆E (eV): 5.39Osc. strength : 2.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9506 109a 0.4093 1.15
101a -4.9506 112a 0.8129 9.97
101a -4.9506 113a 0.8338 23.3
101a -4.9506 115a 0.9512 1.57
101a -4.9506 117a 1.0329 2.15
101a -4.9506 118a 1.1170 15.16
101a -4.9506 121a 1.3917 1.76
102a -4.9339 112a 0.8129 2.25
102a -4.9339 116a 0.9689 2.76
103a -4.9306 112a 0.8129 3.96

67 singlet∆E (eV): 5.39Osc. strength : 5.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.1967 105a -0.1733 2.53
97a -6.1967 106a -0.0970 1.65
100a -5.6903 107a 0.1426 1.56
101a -4.9506 112a 0.8129 6.54
101a -4.9506 113a 0.8338 3.37
101a -4.9506 115a 0.9512 2.43
101a -4.9506 118a 1.1170 2.42
101a -4.9506 121a 1.3917 1.95
102a -4.9339 112a 0.8129 5.15
102a -4.9339 113a 0.8338 7.57

68 singlet∆E (eV): 5.40Osc. strength : 2.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.3701 106a -0.0970 1.21
99a -5.9019 107a 0.1426 1.17
100a -5.6903 108a 0.3677 2.1
100a -5.6903 109a 0.4093 2.09
101a -4.9506 115a 0.9512 4.34
101a -4.9506 116a 0.9689 4.89
102a -4.9339 113a 0.8338 2.63
102a -4.9339 115a 0.9512 3.92
102a -4.9339 116a 0.9689 4.89
102a -4.9339 117a 1.0329 9.26

69 singlet∆E (eV): 5.42Osc. strength : 4.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.4090 110a 0.5550 1.5
95a -6.4090 111a 0.5717 1.38
96a -6.3701 106a -0.0970 2.61
98a -6.1204 107a 0.1426 18.45
98a -6.1204 108a 0.3677 2.08
99a -5.9019 108a 0.3677 2.48
99a -5.9019 109a 0.4093 1.35
100a -5.6903 109a 0.4093 4.74
101a -4.9506 110a 0.5550 2.27
101a -4.9506 115a 0.9512 2.94

70 singlet∆E (eV): 5.43Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.5121 105a -0.1733 1.64
95a -6.4090 110a 0.5550 1.29
95a -6.4090 111a 0.5717 1.52
96a -6.3701 106a -0.0970 18.28
96a -6.3701 108a 0.3677 1.31
96a -6.3701 110a 0.5550 1.51
96a -6.3701 111a 0.5717 3.54
96a -6.3701 114a 0.9186 1.19
96a -6.3701 115a 0.9512 1.56
96a -6.3701 116a 0.9689 1.17

71 singlet∆E (eV): 5.43Osc. strength : 1.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.4090 105a -0.1733 7.42
95a -6.4090 110a 0.5550 5.45
95a -6.4090 111a 0.5717 3.77
95a -6.4090 114a 0.9186 2.36
97a -6.1967 105a -0.1733 6.74
97a -6.1967 106a -0.0970 8.07
97a -6.1967 110a 0.5550 3.96
97a -6.1967 111a 0.5717 2.59
97a -6.1967 114a 0.9186 1.17
99a -5.9019 107a 0.1426 1.17

72 singlet∆E (eV): 5.43Osc. strength : 2.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.4090 105a -0.1733 1.33
95a -6.4090 110a 0.5550 1.81
95a -6.4090 111a 0.5717 1.23
98a -6.1204 107a 0.1426 12.24
98a -6.1204 108a 0.3677 1.08
99a -5.9019 108a 0.3677 4.49
100a -5.6903 108a 0.3677 2.15
100a -5.6903 109a 0.4093 1.47
100a -5.6903 110a 0.5550 1.31
101a -4.9506 110a 0.5550 1.81

73 singlet∆E (eV): 5.46Osc. strength : 7.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.5121 105a -0.1733 1.91
95a -6.4090 105a -0.1733 1.9
95a -6.4090 110a 0.5550 4.91
95a -6.4090 111a 0.5717 2.98
95a -6.4090 114a 0.9186 1.94
96a -6.3701 105a -0.1733 1.18
97a -6.1967 107a 0.1426 4.91
97a -6.1967 109a 0.4093 2.37
97a -6.1967 110a 0.5550 1.74
97a -6.1967 111a 0.5717 1.98

74 singlet∆E (eV): 5.47Osc. strength : 5.36E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9506 115a 0.9512 1.2
101a -4.9506 117a 1.0329 1.27
102a -4.9339 115a 0.9512 1.55
102a -4.9339 119a 1.1405 1.86
103a -4.9306 112a 0.8129 5.07
103a -4.9306 114a 0.9186 7.16
103a -4.9306 115a 0.9512 34.56
103a -4.9306 116a 0.9689 8.52
103a -4.9306 117a 1.0329 3.65
103a -4.9306 118a 1.1170 11.34

75 singlet∆E (eV): 5.47Osc. strength : 6.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.1967 107a 0.1426 1.2
98a -6.1204 107a 0.1426 3.98
99a -5.9019 108a 0.3677 1.74
100a -5.6903 109a 0.4093 1.55
100a -5.6903 110a 0.5550 2.14
100a -5.6903 111a 0.5717 4.06
101a -4.9506 112a 0.8129 2.5
101a -4.9506 113a 0.8338 5.93
101a -4.9506 114a 0.9186 8.24
101a -4.9506 116a 0.9689 1.28

76 singlet∆E (eV): 5.47Osc. strength : 6.20E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.4090 110a 0.5550 1.22
97a -6.1967 107a 0.1426 2.84
98a -6.1204 107a 0.1426 1.81
99a -5.9019 107a 0.1426 1.04
99a -5.9019 110a 0.5550 1.07
99a -5.9019 111a 0.5717 2.23
100a -5.6903 109a 0.4093 1.92
101a -4.9506 112a 0.8129 1.89
101a -4.9506 113a 0.8338 1.66
101a -4.9506 114a 0.9186 3.7

77 singlet∆E (eV): 5.48Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.4090 105a -0.1733 2.48
96a -6.3701 106a -0.0970 4.96
97a -6.1967 105a -0.1733 1.17
97a -6.1967 106a -0.0970 2.43
97a -6.1967 107a 0.1426 8.2
97a -6.1967 109a 0.4093 1.51
97a -6.1967 110a 0.5550 1.69
97a -6.1967 111a 0.5717 1.65
99a -5.9019 108a 0.3677 2.17
99a -5.9019 110a 0.5550 2.19

78 singlet∆E (eV): 5.51Osc. strength : 2.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6982 105a -0.1733 1.98
95a -6.4090 105a -0.1733 2.66
96a -6.3701 105a -0.1733 65.12
96a -6.3701 106a -0.0970 2.91
97a -6.1967 107a 0.1426 1.05
99a -5.9019 107a 0.1426 1.8
99a -5.9019 110a 0.5550 1.94
99a -5.9019 111a 0.5717 2.23
100a -5.6903 108a 0.3677 5.57
100a -5.6903 110a 0.5550 2.09

79 singlet∆E (eV): 5.53Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.4090 106a -0.0970 1.7
95a -6.4090 107a 0.1426 1.2
96a -6.3701 105a -0.1733 16.92
98a -6.1204 107a 0.1426 1.4
99a -5.9019 107a 0.1426 1.59
99a -5.9019 109a 0.4093 1.15
99a -5.9019 110a 0.5550 6.61
99a -5.9019 111a 0.5717 6.01
100a -5.6903 108a 0.3677 3.64
100a -5.6903 109a 0.4093 2.47

80 singlet∆E (eV): 5.54Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.1967 107a 0.1426 1.04
99a -5.9019 109a 0.4093 1.48
99a -5.9019 110a 0.5550 2.16
99a -5.9019 111a 0.5717 6.36
100a -5.6903 109a 0.4093 3.97
100a -5.6903 113a 0.8338 2.36
102a -4.9339 116a 0.9689 1.67
102a -4.9339 117a 1.0329 2.93
102a -4.9339 120a 1.3492 2.54
102a -4.9339 121a 1.3917 9.03

81 singlet∆E (eV): 5.55Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.3701 105a -0.1733 2.4
101a -4.9506 122a 1.4497 1.21
102a -4.9339 118a 1.1170 1.15
102a -4.9339 120a 1.3492 1.1
102a -4.9339 122a 1.4497 3.5
103a -4.9306 113a 0.8338 4.06
103a -4.9306 116a 0.9689 3
103a -4.9306 117a 1.0329 2.73
103a -4.9306 118a 1.1170 11.87
103a -4.9306 119a 1.1405 6.38

82 singlet∆E (eV): 5.57Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.4090 106a -0.0970 2.41
100a -5.6903 111a 0.5717 1.77
101a -4.9506 112a 0.8129 1.16
101a -4.9506 115a 0.9512 7.26
101a -4.9506 116a 0.9689 2.53
101a -4.9506 117a 1.0329 6.99
101a -4.9506 118a 1.1170 15.67
101a -4.9506 119a 1.1405 32.15
101a -4.9506 120a 1.3492 2.3
101a -4.9506 121a 1.3917 8.88

83 singlet∆E (eV): 5.58Osc. strength : 2.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.3701 106a -0.0970 1.55
97a -6.1967 107a 0.1426 3.82
97a -6.1967 109a 0.4093 1.21
98a -6.1204 107a 0.1426 2.84
99a -5.9019 107a 0.1426 1.02
99a -5.9019 108a 0.3677 5
99a -5.9019 109a 0.4093 1.58
99a -5.9019 111a 0.5717 6.2
100a -5.6903 107a 0.1426 1.04
100a -5.6903 108a 0.3677 12.96

84 singlet∆E (eV): 5.60Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.4090 106a -0.0970 1.23
97a -6.1967 107a 0.1426 23.17
97a -6.1967 109a 0.4093 4.11
98a -6.1204 107a 0.1426 8.53
98a -6.1204 108a 0.3677 1.24
99a -5.9019 107a 0.1426 4
99a -5.9019 112a 0.8129 1.13
100a -5.6903 109a 0.4093 24.82
100a -5.6903 111a 0.5717 1.07
102a -4.9339 117a 1.0329 1.1

85 singlet∆E (eV): 5.60Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.1967 107a 0.1426 1.76
99a -5.9019 108a 0.3677 8.21
99a -5.9019 109a 0.4093 1.13
99a -5.9019 110a 0.5550 1.34
100a -5.6903 108a 0.3677 3.01
100a -5.6903 109a 0.4093 7.31
100a -5.6903 110a 0.5550 11.42
101a -4.9506 119a 1.1405 1.45
102a -4.9339 117a 1.0329 1.05
102a -4.9339 118a 1.1170 1.03

86 singlet∆E (eV): 5.61Osc. strength : 7.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6982 106a -0.0970 5.64
94a -6.5121 105a -0.1733 2.27
95a -6.4090 105a -0.1733 1.53
95a -6.4090 106a -0.0970 64.31
96a -6.3701 106a -0.0970 3.84
96a -6.3701 108a 0.3677 1.08
100a -5.6903 110a 0.5550 2.58
101a -4.9506 119a 1.1405 1.64

87 singlet∆E (eV): 5.62Osc. strength : 9.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1075 105a -0.1733 1.02
94a -6.5121 105a -0.1733 6.38
94a -6.5121 106a -0.0970 4.57
95a -6.4090 105a -0.1733 34.05
95a -6.4090 106a -0.0970 3.7
96a -6.3701 105a -0.1733 1.84
97a -6.1967 110a 0.5550 1.57
97a -6.1967 111a 0.5717 1.85
98a -6.1204 107a 0.1426 1.43
99a -5.9019 108a 0.3677 3.61

88 singlet∆E (eV): 5.62Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.5121 105a -0.1733 3.07
95a -6.4090 105a -0.1733 10.03
95a -6.4090 106a -0.0970 1.48
98a -6.1204 107a 0.1426 1.15
99a -5.9019 107a 0.1426 1.03
100a -5.6903 110a 0.5550 4.19
100a -5.6903 111a 0.5717 3.11
102a -4.9339 121a 1.3917 1.6
103a -4.9306 117a 1.0329 5.91
103a -4.9306 118a 1.1170 4.78

89 singlet∆E (eV): 5.64Osc. strength : 5.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.5121 105a -0.1733 1.53
95a -6.4090 105a -0.1733 4.32
96a -6.3701 105a -0.1733 1.14
97a -6.1967 107a 0.1426 1.93
98a -6.1204 107a 0.1426 1.63
99a -5.9019 108a 0.3677 4.06
99a -5.9019 109a 0.4093 3.08
99a -5.9019 110a 0.5550 1.4
100a -5.6903 107a 0.1426 1.26
100a -5.6903 109a 0.4093 4.79

90 singlet∆E (eV): 5.64Osc. strength : 7.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.4090 107a 0.1426 1.3
99a -5.9019 109a 0.4093 1.02
99a -5.9019 110a 0.5550 4.27
100a -5.6903 110a 0.5550 4.99
100a -5.6903 111a 0.5717 4.22
100a -5.6903 116a 0.9689 1.4
101a -4.9506 116a 0.9689 4.09
101a -4.9506 117a 1.0329 1.91
101a -4.9506 118a 1.1170 3.32
101a -4.9506 119a 1.1405 12.62

91 singlet∆E (eV): 5.65Osc. strength : 2.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.5121 106a -0.0970 1.22
95a -6.4090 105a -0.1733 3.2
95a -6.4090 106a -0.0970 1.05
95a -6.4090 110a 0.5550 2
97a -6.1967 107a 0.1426 4.69
98a -6.1204 107a 0.1426 3.92
98a -6.1204 111a 0.5717 1.05
99a -5.9019 108a 0.3677 15.96
99a -5.9019 110a 0.5550 7.21
100a -5.6903 107a 0.1426 1.76

92 singlet∆E (eV): 5.66Osc. strength : 2.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.8379 106a -0.0970 1.94
94a -6.5121 105a -0.1733 9.3
94a -6.5121 106a -0.0970 19.52
95a -6.4090 105a -0.1733 2.64
95a -6.4090 110a 0.5550 1.18
96a -6.3701 106a -0.0970 4.33
98a -6.1204 107a 0.1426 1.4
98a -6.1204 108a 0.3677 1.01
98a -6.1204 111a 0.5717 1.85
99a -5.9019 108a 0.3677 3.59

93 singlet∆E (eV): 5.68Osc. strength : 8.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.8379 106a -0.0970 1.74
93a -6.6982 105a -0.1733 2.18
94a -6.5121 105a -0.1733 4.81
94a -6.5121 106a -0.0970 28.41
97a -6.1967 107a 0.1426 2.83
98a -6.1204 107a 0.1426 1.95
99a -5.9019 108a 0.3677 1.19
99a -5.9019 110a 0.5550 2.58
99a -5.9019 111a 0.5717 1.61
100a -5.6903 110a 0.5550 4.54

94 singlet∆E (eV): 5.68Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6982 105a -0.1733 1.19
93a -6.6982 106a -0.0970 1.54
94a -6.5121 106a -0.0970 7.81
95a -6.4090 106a -0.0970 4.73
96a -6.3701 106a -0.0970 10.17
96a -6.3701 107a 0.1426 14.78
96a -6.3701 108a 0.3677 9.37
96a -6.3701 110a 0.5550 1.3
97a -6.1967 108a 0.3677 1.16
98a -6.1204 108a 0.3677 1.86

95 singlet∆E (eV): 5.70Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.5121 106a -0.0970 1.36
96a -6.3701 106a -0.0970 1.2
96a -6.3701 107a 0.1426 3.39
96a -6.3701 108a 0.3677 2.09
99a -5.9019 108a 0.3677 1.46
99a -5.9019 109a 0.4093 8.89
99a -5.9019 110a 0.5550 1.78
100a -5.6903 111a 0.5717 2.22
100a -5.6903 112a 0.8129 1.28
101a -4.9506 116a 0.9689 1.25

96 singlet∆E (eV): 5.70Osc. strength : 4.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6982 106a -0.0970 1.63
94a -6.5121 106a -0.0970 1.44
96a -6.3701 106a -0.0970 1.43
96a -6.3701 107a 0.1426 1.73
96a -6.3701 108a 0.3677 1.56
97a -6.1967 107a 0.1426 1
98a -6.1204 108a 0.3677 1.02
99a -5.9019 109a 0.4093 21.77
99a -5.9019 110a 0.5550 5.12
100a -5.6903 111a 0.5717 4.58

97 singlet∆E (eV): 5.72Osc. strength : 2.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6982 106a -0.0970 3.67
94a -6.5121 106a -0.0970 4.17
96a -6.3701 106a -0.0970 5.29
96a -6.3701 107a 0.1426 8.22
96a -6.3701 111a 0.5717 2.83
97a -6.1967 109a 0.4093 1.1
98a -6.1204 108a 0.3677 1
98a -6.1204 111a 0.5717 4.23
98a -6.1204 115a 0.9512 1.53
99a -5.9019 107a 0.1426 1.16

98 singlet∆E (eV): 5.73Osc. strength : 4.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6982 105a -0.1733 2.33
99a -5.9019 110a 0.5550 1.27
99a -5.9019 111a 0.5717 2.22
100a -5.6903 115a 0.9512 1.63
102a -4.9339 118a 1.1170 4.74
102a -4.9339 119a 1.1405 1.95
102a -4.9339 124a 1.6736 2.81
103a -4.9306 117a 1.0329 1.92
103a -4.9306 119a 1.1405 2.67
103a -4.9306 121a 1.3917 5.9

99 singlet∆E (eV): 5.74Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6982 105a -0.1733 3.44
93a -6.6982 106a -0.0970 10.09
94a -6.5121 106a -0.0970 3.08
96a -6.3701 106a -0.0970 1.36
96a -6.3701 107a 0.1426 11.3
96a -6.3701 111a 0.5717 3.25
97a -6.1967 109a 0.4093 1.83
98a -6.1204 108a 0.3677 3.49
99a -5.9019 109a 0.4093 1.58
101a -4.9506 120a 1.3492 1.42

100 singlet∆E (eV): 5.75Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.8379 105a -0.1733 1.6
93a -6.6982 105a -0.1733 12.79
93a -6.6982 106a -0.0970 1.84
94a -6.5121 105a -0.1733 1.34
95a -6.4090 105a -0.1733 1.21
98a -6.1204 108a 0.3677 7.72
98a -6.1204 111a 0.5717 3.6
99a -5.9019 108a 0.3677 9.17
100a -5.6903 111a 0.5717 1.18
100a -5.6903 113a 0.8338 2.08

101 singlet∆E (eV): 5.75Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.8379 105a -0.1733 1.26
93a -6.6982 105a -0.1733 43.95
93a -6.6982 106a -0.0970 3.01
94a -6.5121 106a -0.0970 1.33
95a -6.4090 107a 0.1426 4.48
96a -6.3701 105a -0.1733 1.31
96a -6.3701 107a 0.1426 2.29
98a -6.1204 108a 0.3677 9.01
99a -5.9019 109a 0.4093 1.65
100a -5.6903 115a 0.9512 1.43

102 singlet∆E (eV): 5.76Osc. strength : 7.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6982 105a -0.1733 2.09
96a -6.3701 107a 0.1426 2.21
99a -5.9019 109a 0.4093 1.65
100a -5.6903 115a 0.9512 2.2
102a -4.9339 118a 1.1170 1.19
102a -4.9339 119a 1.1405 4.39
102a -4.9339 120a 1.3492 13.33
102a -4.9339 121a 1.3917 7.31
102a -4.9339 122a 1.4497 4.79
102a -4.9339 124a 1.6736 1.38

103 singlet∆E (eV): 5.77Osc. strength : 5.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6982 105a -0.1733 4.18
93a -6.6982 106a -0.0970 1.17
95a -6.4090 107a 0.1426 28.3
95a -6.4090 109a 0.4093 6.56
96a -6.3701 107a 0.1426 1.65
97a -6.1967 108a 0.3677 2.71
98a -6.1204 108a 0.3677 6.65
99a -5.9019 107a 0.1426 1.08
99a -5.9019 110a 0.5550 3.82
99a -5.9019 111a 0.5717 6.19

104 singlet∆E (eV): 5.78Osc. strength : 2.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6982 106a -0.0970 3.53
94a -6.5121 107a 0.1426 5.54
95a -6.4090 107a 0.1426 9.01
95a -6.4090 109a 0.4093 4.83
96a -6.3701 107a 0.1426 1.67
97a -6.1967 110a 0.5550 1.45
98a -6.1204 107a 0.1426 1.69
98a -6.1204 108a 0.3677 5.84
99a -5.9019 107a 0.1426 1.13
99a -5.9019 109a 0.4093 1.57

105 singlet∆E (eV): 5.79Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1075 105a -0.1733 2.94
92a -6.8379 105a -0.1733 1.72
92a -6.8379 106a -0.0970 2.02
94a -6.5121 105a -0.1733 5.32
94a -6.5121 107a 0.1426 1.18
95a -6.4090 105a -0.1733 1.39
95a -6.4090 107a 0.1426 1.42
97a -6.1967 110a 0.5550 1.34
97a -6.1967 115a 0.9512 1.01
98a -6.1204 108a 0.3677 12.58

106 singlet∆E (eV): 5.79Osc. strength : 2.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1075 105a -0.1733 9.4
92a -6.8379 105a -0.1733 6.74
92a -6.8379 106a -0.0970 7.48
93a -6.6982 105a -0.1733 3.07
94a -6.5121 105a -0.1733 20.43
94a -6.5121 107a 0.1426 1.64
94a -6.5121 115a 0.9512 1.38
94a -6.5121 118a 1.1170 1.01
95a -6.4090 105a -0.1733 1.19
96a -6.3701 107a 0.1426 1.72

107 singlet∆E (eV): 5.81Osc. strength : 4.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -6.1204 108a 0.3677 4.44
99a -5.9019 109a 0.4093 1.47
99a -5.9019 110a 0.5550 2.22
99a -5.9019 111a 0.5717 1.2
101a -4.9506 121a 1.3917 5.21
102a -4.9339 120a 1.3492 11.2
102a -4.9339 121a 1.3917 2.33
102a -4.9339 122a 1.4497 7.72
103a -4.9306 116a 0.9689 1.44
103a -4.9306 120a 1.3492 7.76

108 singlet∆E (eV): 5.82Osc. strength : 4.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.8379 106a -0.0970 1.89
93a -6.6982 106a -0.0970 7.76
94a -6.5121 107a 0.1426 10.55
94a -6.5121 108a 0.3677 4.99
94a -6.5121 111a 0.5717 1.26
95a -6.4090 107a 0.1426 3.51
95a -6.4090 110a 0.5550 1.25
97a -6.1967 108a 0.3677 13.36
97a -6.1967 111a 0.5717 3.45
98a -6.1204 108a 0.3677 4.26

109 singlet∆E (eV): 5.83Osc. strength : 2.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.8379 106a -0.0970 1.5
93a -6.6982 106a -0.0970 22.51
94a -6.5121 107a 0.1426 7.51
94a -6.5121 108a 0.3677 1.2
96a -6.3701 106a -0.0970 4.46
96a -6.3701 111a 0.5717 2.84
96a -6.3701 114a 0.9186 1.71
96a -6.3701 117a 1.0329 1.07
96a -6.3701 118a 1.1170 1.45
96a -6.3701 119a 1.1405 1.37

110 singlet∆E (eV): 5.84Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.5121 107a 0.1426 8.66
94a -6.5121 108a 0.3677 1.63
95a -6.4090 107a 0.1426 4.79
96a -6.3701 107a 0.1426 2.99
97a -6.1967 108a 0.3677 1.44
97a -6.1967 109a 0.4093 2.79
97a -6.1967 110a 0.5550 1.27
97a -6.1967 115a 0.9512 1.16
98a -6.1204 111a 0.5717 2.2
98a -6.1204 117a 1.0329 1.19

111 singlet∆E (eV): 5.84Osc. strength : 8.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.5121 107a 0.1426 1.02
95a -6.4090 107a 0.1426 1.34
101a -4.9506 114a 0.9186 1.45
101a -4.9506 115a 0.9512 1.43
101a -4.9506 117a 1.0329 3.74
101a -4.9506 120a 1.3492 5.78
101a -4.9506 121a 1.3917 2.47
101a -4.9506 122a 1.4497 29.15
101a -4.9506 123a 1.6284 2.2
101a -4.9506 125a 1.7887 1.05

112 singlet∆E (eV): 5.86Osc. strength : 1.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.8379 106a -0.0970 1.84
93a -6.6982 106a -0.0970 5.28
98a -6.1204 108a 0.3677 2.3
98a -6.1204 109a 0.4093 2.11
99a -5.9019 116a 0.9689 1.35
100a -5.6903 112a 0.8129 4.78
100a -5.6903 114a 0.9186 11.09
100a -5.6903 115a 0.9512 3.94
101a -4.9506 122a 1.4497 11.58
102a -4.9339 122a 1.4497 6.82

113 singlet∆E (eV): 5.87Osc. strength : 9.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1075 105a -0.1733 1.18
92a -6.8379 106a -0.0970 2.78
93a -6.6982 105a -0.1733 3.02
93a -6.6982 106a -0.0970 2.41
95a -6.4090 110a 0.5550 2.42
95a -6.4090 111a 0.5717 1.89
97a -6.1967 110a 0.5550 3.59
97a -6.1967 111a 0.5717 1.11
99a -5.9019 110a 0.5550 2.26
99a -5.9019 111a 0.5717 1.87

114 singlet∆E (eV): 5.88Osc. strength : 3.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6982 106a -0.0970 3.69
93a -6.6982 107a 0.1426 1.28
94a -6.5121 115a 0.9512 1.02
95a -6.4090 106a -0.0970 1.83
95a -6.4090 107a 0.1426 1.84
95a -6.4090 115a 0.9512 2.91
95a -6.4090 116a 0.9689 3.68
95a -6.4090 118a 1.1170 1.31
95a -6.4090 119a 1.1405 1.12
96a -6.3701 111a 0.5717 1.72

115 singlet∆E (eV): 5.88Osc. strength : 7.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.5121 107a 0.1426 1.28
95a -6.4090 106a -0.0970 1.31
95a -6.4090 107a 0.1426 2.23
95a -6.4090 115a 0.9512 2.57
95a -6.4090 116a 0.9689 1.83
96a -6.3701 107a 0.1426 1.73
96a -6.3701 115a 0.9512 1.49
96a -6.3701 118a 1.1170 1.89
97a -6.1967 115a 0.9512 1.44
97a -6.1967 116a 0.9689 2.26

116 singlet∆E (eV): 5.88Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6982 105a -0.1733 4.27
93a -6.6982 106a -0.0970 1.97
93a -6.6982 110a 0.5550 1.4
95a -6.4090 115a 0.9512 1.97
95a -6.4090 116a 0.9689 1.44
96a -6.3701 107a 0.1426 1.73
96a -6.3701 110a 0.5550 1.23
96a -6.3701 111a 0.5717 3.45
97a -6.1967 108a 0.3677 1.16
97a -6.1967 115a 0.9512 1.3

117 singlet∆E (eV): 5.91Osc. strength : 2.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6982 107a 0.1426 1.05
94a -6.5121 108a 0.3677 2.41
97a -6.1967 110a 0.5550 2.88
98a -6.1204 109a 0.4093 5.47
98a -6.1204 110a 0.5550 10.7
98a -6.1204 113a 0.8338 1.3
99a -5.9019 109a 0.4093 2.13
100a -5.6903 112a 0.8129 17.38
100a -5.6903 113a 0.8338 4.77
100a -5.6903 114a 0.9186 1.79

118 singlet∆E (eV): 5.93Osc. strength : 5.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.5121 108a 0.3677 1.9
96a -6.3701 115a 0.9512 2.7
97a -6.1967 107a 0.1426 1.88
97a -6.1967 108a 0.3677 9.14
97a -6.1967 109a 0.4093 2.48
98a -6.1204 108a 0.3677 1.41
98a -6.1204 109a 0.4093 14.59
98a -6.1204 110a 0.5550 8.84
98a -6.1204 113a 0.8338 1.56
98a -6.1204 114a 0.9186 1.11

119 singlet∆E (eV): 5.93Osc. strength : 4.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.5121 107a 0.1426 3.61
97a -6.1967 108a 0.3677 1.15
97a -6.1967 109a 0.4093 3.29
98a -6.1204 109a 0.4093 8.15
100a -5.6903 112a 0.8129 2.83
100a -5.6903 113a 0.8338 1.5
100a -5.6903 115a 0.9512 2.57
102a -4.9339 120a 1.3492 1
102a -4.9339 121a 1.3917 1.71
102a -4.9339 123a 1.6284 4.66

120 singlet∆E (eV): 5.94Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6982 106a -0.0970 1.97
94a -6.5121 107a 0.1426 2.36
96a -6.3701 106a -0.0970 1.95
96a -6.3701 111a 0.5717 1.65
96a -6.3701 113a 0.8338 1.03
96a -6.3701 115a 0.9512 10.54
96a -6.3701 117a 1.0329 4.92
96a -6.3701 118a 1.1170 7.57
96a -6.3701 119a 1.1405 4.51
97a -6.1967 109a 0.4093 1.15

121 singlet∆E (eV): 5.95Osc. strength : 4.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.5121 107a 0.1426 3.31
97a -6.1967 108a 0.3677 7.87
97a -6.1967 109a 0.4093 1.13
97a -6.1967 110a 0.5550 1.02
98a -6.1204 108a 0.3677 3.2
98a -6.1204 109a 0.4093 1.17
98a -6.1204 110a 0.5550 4.54
99a -5.9019 110a 0.5550 1.25
99a -5.9019 111a 0.5717 2.33
99a -5.9019 114a 0.9186 2.99

122 singlet∆E (eV): 5.96Osc. strength : 5.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6982 105a -0.1733 1.25
93a -6.6982 107a 0.1426 1.33
93a -6.6982 108a 0.3677 1.89
93a -6.6982 110a 0.5550 1.93
93a -6.6982 111a 0.5717 2.89
93a -6.6982 114a 0.9186 1.32
93a -6.6982 115a 0.9512 2.59
93a -6.6982 116a 0.9689 2.86
93a -6.6982 119a 1.1405 1.27
94a -6.5121 107a 0.1426 5.44

123 singlet∆E (eV): 5.97Osc. strength : 6.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.1967 109a 0.4093 2.58
98a -6.1204 109a 0.4093 2.59
98a -6.1204 111a 0.5717 1.03
99a -5.9019 114a 0.9186 1.16
100a -5.6903 114a 0.9186 2.9
100a -5.6903 116a 0.9689 1.09
101a -4.9506 118a 1.1170 1.96
101a -4.9506 119a 1.1405 1.42
101a -4.9506 120a 1.3492 2.44
101a -4.9506 121a 1.3917 3.13

124 singlet∆E (eV): 5.98Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.8379 105a -0.1733 1.24
93a -6.6982 106a -0.0970 1.72
93a -6.6982 111a 0.5717 1.05
93a -6.6982 115a 0.9512 2.67
93a -6.6982 116a 0.9689 1.87
94a -6.5121 107a 0.1426 1.05
94a -6.5121 108a 0.3677 2.63
94a -6.5121 111a 0.5717 1.76
95a -6.4090 108a 0.3677 1.13
96a -6.3701 118a 1.1170 1.39

125 singlet∆E (eV): 5.99Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1075 106a -0.0970 1.48
92a -6.8379 105a -0.1733 8.6
94a -6.5121 106a -0.0970 1.37
94a -6.5121 110a 0.5550 1.37
94a -6.5121 111a 0.5717 1.8
94a -6.5121 115a 0.9512 2.24
97a -6.1967 107a 0.1426 1.23
97a -6.1967 108a 0.3677 3.07
97a -6.1967 109a 0.4093 5.96
97a -6.1967 110a 0.5550 6.28

126 singlet∆E (eV): 6.00Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6982 107a 0.1426 2.14
93a -6.6982 116a 0.9689 1.63
96a -6.3701 108a 0.3677 1.17
97a -6.1967 107a 0.1426 1.19
97a -6.1967 108a 0.3677 1.65
97a -6.1967 109a 0.4093 1.83
98a -6.1204 107a 0.1426 2.25
98a -6.1204 109a 0.4093 2.32
98a -6.1204 110a 0.5550 20.01
98a -6.1204 111a 0.5717 2.27

127 singlet∆E (eV): 6.00Osc. strength : 1.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1075 106a -0.0970 1.32
92a -6.8379 105a -0.1733 5.97
100a -5.6903 118a 1.1170 1.6
101a -4.9506 118a 1.1170 1.02
101a -4.9506 120a 1.3492 3.24
101a -4.9506 123a 1.6284 5.03
101a -4.9506 124a 1.6736 10.94
102a -4.9339 120a 1.3492 1.28
102a -4.9339 121a 1.3917 2.8
102a -4.9339 123a 1.6284 3.01

128 singlet∆E (eV): 6.01Osc. strength : 3.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6982 107a 0.1426 1.79
94a -6.5121 107a 0.1426 1.34
97a -6.1967 110a 0.5550 3
98a -6.1204 110a 0.5550 2.29
98a -6.1204 111a 0.5717 3.25
99a -5.9019 113a 0.8338 3.91
100a -5.6903 114a 0.9186 2.36
100a -5.6903 116a 0.9689 1.73
100a -5.6903 117a 1.0329 3.27
100a -5.6903 118a 1.1170 9.02

129 singlet∆E (eV): 6.02Osc. strength : 4.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.5121 107a 0.1426 1.82
97a -6.1967 110a 0.5550 1.86
98a -6.1204 110a 0.5550 1.45
98a -6.1204 111a 0.5717 1.35
99a -5.9019 112a 0.8129 1.94
99a -5.9019 115a 0.9512 1.07
100a -5.6903 115a 0.9512 1.93
100a -5.6903 117a 1.0329 1.38
102a -4.9339 120a 1.3492 4.71
102a -4.9339 123a 1.6284 10.67

130 singlet∆E (eV): 6.02Osc. strength : 1.09E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.5121 107a 0.1426 4.5
96a -6.3701 108a 0.3677 1.86
97a -6.1967 107a 0.1426 1.37
97a -6.1967 108a 0.3677 2.04
97a -6.1967 109a 0.4093 3.24
98a -6.1204 109a 0.4093 1.12
98a -6.1204 111a 0.5717 4.03
99a -5.9019 112a 0.8129 1.92
101a -4.9506 125a 1.7887 1.03
102a -4.9339 123a 1.6284 2.12

131 singlet∆E (eV): 6.02Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.8379 105a -0.1733 1.34
94a -6.5121 107a 0.1426 9.88
96a -6.3701 107a 0.1426 1.51
97a -6.1967 107a 0.1426 3.03
97a -6.1967 108a 0.3677 6.03
97a -6.1967 109a 0.4093 12.37
97a -6.1967 110a 0.5550 2.26
98a -6.1204 111a 0.5717 4.74
100a -5.6903 114a 0.9186 3.23
100a -5.6903 116a 0.9689 3.19

132 singlet∆E (eV): 6.04Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.8379 105a -0.1733 2.91
92a -6.8379 108a 0.3677 1.09
93a -6.6982 107a 0.1426 10.68
93a -6.6982 110a 0.5550 4.51
94a -6.5121 108a 0.3677 2.16
95a -6.4090 108a 0.3677 2.63
96a -6.3701 107a 0.1426 6.52
96a -6.3701 108a 0.3677 3.32
96a -6.3701 110a 0.5550 1.64
97a -6.1967 108a 0.3677 1.12

133 singlet∆E (eV): 6.04Osc. strength : 3.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.8379 105a -0.1733 1.95
93a -6.6982 107a 0.1426 8.38
93a -6.6982 115a 0.9512 1.01
93a -6.6982 116a 0.9689 1.45
94a -6.5121 107a 0.1426 1.13
94a -6.5121 111a 0.5717 2.8
94a -6.5121 116a 0.9689 1.12
96a -6.3701 107a 0.1426 1.26
96a -6.3701 108a 0.3677 2.81
96a -6.3701 109a 0.4093 1.54

134 singlet∆E (eV): 6.05Osc. strength : 3.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.8379 107a 0.1426 2.43
93a -6.6982 107a 0.1426 1.51
94a -6.5121 108a 0.3677 6.23
95a -6.4090 108a 0.3677 1.9
95a -6.4090 110a 0.5550 2.02
97a -6.1967 108a 0.3677 1
97a -6.1967 110a 0.5550 7.99
97a -6.1967 111a 0.5717 1.68
97a -6.1967 112a 0.8129 1.11
98a -6.1204 109a 0.4093 1.74

135 singlet∆E (eV): 6.05Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1075 106a -0.0970 5.58
92a -6.8379 105a -0.1733 18.61
92a -6.8379 107a 0.1426 1.93
94a -6.5121 107a 0.1426 1.11
94a -6.5121 108a 0.3677 1.61
94a -6.5121 115a 0.9512 1.63
94a -6.5121 118a 1.1170 1.45
94a -6.5121 119a 1.1405 1.12
95a -6.4090 109a 0.4093 1.73
95a -6.4090 110a 0.5550 2.21

136 singlet∆E (eV): 6.06Osc. strength : 3.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.8379 107a 0.1426 1.76
93a -6.6982 110a 0.5550 1.23
93a -6.6982 111a 0.5717 1.73
94a -6.5121 108a 0.3677 6.07
95a -6.4090 108a 0.3677 2.81
95a -6.4090 109a 0.4093 1.04
96a -6.3701 110a 0.5550 2.01
97a -6.1967 108a 0.3677 2.9
97a -6.1967 109a 0.4093 4.78
97a -6.1967 111a 0.5717 2.14

137 singlet∆E (eV): 6.06Osc. strength : 3.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6982 107a 0.1426 1.24
95a -6.4090 108a 0.3677 1.38
96a -6.3701 108a 0.3677 1.05
101a -4.9506 117a 1.0329 2.41
101a -4.9506 122a 1.4497 14.99
101a -4.9506 123a 1.6284 13.72
101a -4.9506 124a 1.6736 1.63
101a -4.9506 125a 1.7887 24.06
101a -4.9506 127a 1.9802 7.7
101a -4.9506 131a 2.4517 2

138 singlet∆E (eV): 6.08Osc. strength : 2.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6982 107a 0.1426 12.71
93a -6.6982 111a 0.5717 1.19
93a -6.6982 115a 0.9512 2.36
93a -6.6982 116a 0.9689 2.03
93a -6.6982 118a 1.1170 1.39
94a -6.5121 111a 0.5717 2.46
94a -6.5121 113a 0.8338 1.08
94a -6.5121 118a 1.1170 1.51
94a -6.5121 119a 1.1405 1.05
95a -6.4090 110a 0.5550 1.41

139 singlet∆E (eV): 6.08Osc. strength : 8.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.8379 106a -0.0970 1.69
95a -6.4090 108a 0.3677 1.23
100a -5.6903 115a 0.9512 1.43
102a -4.9339 126a 1.8180 2.05
103a -4.9306 118a 1.1170 2.52
103a -4.9306 121a 1.3917 5.76
103a -4.9306 122a 1.4497 2.14
103a -4.9306 123a 1.6284 11.23
103a -4.9306 124a 1.6736 5.83
103a -4.9306 125a 1.7887 12.44

140 singlet∆E (eV): 6.09Osc. strength : 3.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1075 105a -0.1733 2.32
91a -7.1075 106a -0.0970 4.28
92a -6.8379 105a -0.1733 6.77
92a -6.8379 106a -0.0970 6.15
94a -6.5121 105a -0.1733 1.89
94a -6.5121 115a 0.9512 1.37
94a -6.5121 117a 1.0329 1.43
94a -6.5121 118a 1.1170 1.59
94a -6.5121 119a 1.1405 1.11
98a -6.1204 109a 0.4093 2.13

141 singlet∆E (eV): 6.10Osc. strength : 5.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.8379 105a -0.1733 1.71
92a -6.8379 106a -0.0970 1.7
93a -6.6982 110a 0.5550 1.1
93a -6.6982 111a 0.5717 1.27
93a -6.6982 115a 0.9512 2.05
93a -6.6982 116a 0.9689 1.36
95a -6.4090 116a 0.9689 1.13
97a -6.1967 108a 0.3677 4.17
97a -6.1967 110a 0.5550 2.18
97a -6.1967 111a 0.5717 9.76

142 singlet∆E (eV): 6.11Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6982 110a 0.5550 2.97
95a -6.4090 108a 0.3677 1.19
96a -6.3701 108a 0.3677 2.46
98a -6.1204 115a 0.9512 1.07
99a -5.9019 113a 0.8338 2.6
99a -5.9019 114a 0.9186 1.34
99a -5.9019 116a 0.9689 5.12
99a -5.9019 118a 1.1170 3.45
100a -5.6903 112a 0.8129 1.39
100a -5.6903 114a 0.9186 1.49

143 singlet∆E (eV): 6.12Osc. strength : 2.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.8379 106a -0.0970 1.27
92a -6.8379 107a 0.1426 4.68
94a -6.5121 109a 0.4093 1.88
94a -6.5121 115a 0.9512 2.81
94a -6.5121 118a 1.1170 1.69
94a -6.5121 119a 1.1405 1.26
95a -6.4090 107a 0.1426 1.32
95a -6.4090 108a 0.3677 4.19
95a -6.4090 109a 0.4093 2.18
96a -6.3701 108a 0.3677 1.64

144 singlet∆E (eV): 6.13Osc. strength : 4.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.8379 107a 0.1426 2.67
94a -6.5121 111a 0.5717 2.01
96a -6.3701 110a 0.5550 1.18
97a -6.1967 110a 0.5550 1
97a -6.1967 111a 0.5717 3.72
98a -6.1204 111a 0.5717 1.89
99a -5.9019 114a 0.9186 1.57
100a -5.6903 112a 0.8129 1.43
100a -5.6903 116a 0.9689 1.59
100a -5.6903 117a 1.0329 14.68

145 singlet∆E (eV): 6.13Osc. strength : 9.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.8379 107a 0.1426 4.11
95a -6.4090 108a 0.3677 1.77
97a -6.1967 110a 0.5550 1.85
97a -6.1967 111a 0.5717 1.83
99a -5.9019 112a 0.8129 1.63
99a -5.9019 113a 0.8338 1.92
99a -5.9019 116a 0.9689 2.43
100a -5.6903 117a 1.0329 7.4
100a -5.6903 118a 1.1170 3.15
101a -4.9506 121a 1.3917 5.79

146 singlet∆E (eV): 6.14Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.8379 107a 0.1426 2.09
92a -6.8379 108a 0.3677 2.74
93a -6.6982 110a 0.5550 1.04
93a -6.6982 111a 0.5717 1.67
94a -6.5121 108a 0.3677 1.39
95a -6.4090 107a 0.1426 1.11
95a -6.4090 108a 0.3677 8.72
96a -6.3701 108a 0.3677 3.06
96a -6.3701 110a 0.5550 1.64
98a -6.1204 110a 0.5550 1.2

147 singlet∆E (eV): 6.14Osc. strength : 1.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.4090 108a 0.3677 2.7
96a -6.3701 108a 0.3677 1.34
98a -6.1204 113a 0.8338 1.55
101a -4.9506 124a 1.6736 1.12
102a -4.9339 124a 1.6736 1.98
103a -4.9306 119a 1.1405 1.26
103a -4.9306 122a 1.4497 10.9
103a -4.9306 123a 1.6284 7.87
103a -4.9306 124a 1.6736 24.18
103a -4.9306 125a 1.7887 8.03

148 singlet∆E (eV): 6.14Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6982 110a 0.5550 4.49
93a -6.6982 111a 0.5717 1.94
95a -6.4090 109a 0.4093 4.06
96a -6.3701 110a 0.5550 1.12
97a -6.1967 110a 0.5550 3.3
97a -6.1967 111a 0.5717 4.66
97a -6.1967 112a 0.8129 1.59
99a -5.9019 113a 0.8338 5.27
99a -5.9019 114a 0.9186 5.8
99a -5.9019 116a 0.9689 2.47

149 singlet∆E (eV): 6.15Osc. strength : 3.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.8379 107a 0.1426 9.32
93a -6.6982 107a 0.1426 1.82
95a -6.4090 108a 0.3677 2.14
95a -6.4090 109a 0.4093 3.65
96a -6.3701 108a 0.3677 2.51
97a -6.1967 109a 0.4093 1.97
97a -6.1967 111a 0.5717 1.92
98a -6.1204 108a 0.3677 1.54
98a -6.1204 111a 0.5717 1.86
98a -6.1204 113a 0.8338 1.42

150 singlet∆E (eV): 6.18Osc. strength : 9.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.8379 107a 0.1426 1.24
93a -6.6982 107a 0.1426 12.88
94a -6.5121 111a 0.5717 2.22
95a -6.4090 108a 0.3677 2.66
95a -6.4090 109a 0.4093 3.61
95a -6.4090 110a 0.5550 2.5
96a -6.3701 107a 0.1426 6.29
96a -6.3701 108a 0.3677 11.54
96a -6.3701 109a 0.4093 4.57
96a -6.3701 110a 0.5550 3.62

151 singlet∆E (eV): 6.18Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1075 106a -0.0970 1.19
92a -6.8379 107a 0.1426 4
92a -6.8379 108a 0.3677 1.22
93a -6.6982 107a 0.1426 1.2
94a -6.5121 110a 0.5550 1.83
94a -6.5121 111a 0.5717 3.45
94a -6.5121 115a 0.9512 1.13
95a -6.4090 111a 0.5717 1.49
96a -6.3701 108a 0.3677 1.21
96a -6.3701 109a 0.4093 6.47

152 singlet∆E (eV): 6.18Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6982 107a 0.1426 6.8
95a -6.4090 107a 0.1426 1.84
95a -6.4090 108a 0.3677 8.03
96a -6.3701 107a 0.1426 2.17
96a -6.3701 108a 0.3677 7.35
96a -6.3701 109a 0.4093 1.22
97a -6.1967 115a 0.9512 1.86
98a -6.1204 113a 0.8338 2.53
99a -5.9019 112a 0.8129 2.78
99a -5.9019 113a 0.8338 1.39

153 singlet∆E (eV): 6.20Osc. strength : 2.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6982 110a 0.5550 2.61
93a -6.6982 111a 0.5717 1
94a -6.5121 111a 0.5717 1.55
96a -6.3701 109a 0.4093 2.78
98a -6.1204 110a 0.5550 2.32
98a -6.1204 114a 0.9186 1.75
101a -4.9506 123a 1.6284 2.56
101a -4.9506 126a 1.8180 1.33
102a -4.9339 123a 1.6284 2.6
102a -4.9339 124a 1.6736 2.46

154 singlet∆E (eV): 6.20Osc. strength : 8.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.8379 108a 0.3677 2.42
93a -6.6982 110a 0.5550 3.65
93a -6.6982 111a 0.5717 3.81
94a -6.5121 108a 0.3677 3.09
94a -6.5121 110a 0.5550 1.52
95a -6.4090 109a 0.4093 2.99
95a -6.4090 116a 0.9689 1.64
96a -6.3701 116a 0.9689 1.56
97a -6.1967 111a 0.5717 4.87
97a -6.1967 115a 0.9512 2.15

155 singlet∆E (eV): 6.22Osc. strength : 1.06E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.8379 107a 0.1426 7.33
93a -6.6982 109a 0.4093 1.18
94a -6.5121 109a 0.4093 1.65
95a -6.4090 107a 0.1426 5.61
95a -6.4090 109a 0.4093 14.28
95a -6.4090 112a 0.8129 1.33
96a -6.3701 108a 0.3677 2.36
96a -6.3701 109a 0.4093 7.93
97a -6.1967 111a 0.5717 2.48
98a -6.1204 113a 0.8338 1.62

156 singlet∆E (eV): 6.22Osc. strength : 8.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.8379 107a 0.1426 5.13
94a -6.5121 109a 0.4093 1.52
94a -6.5121 111a 0.5717 1.12
95a -6.4090 107a 0.1426 2.1
95a -6.4090 108a 0.3677 7.33
95a -6.4090 109a 0.4093 1.31
95a -6.4090 110a 0.5550 3.71
96a -6.3701 108a 0.3677 1.04
96a -6.3701 109a 0.4093 2.77
96a -6.3701 110a 0.5550 4.89

157 singlet∆E (eV): 6.23Osc. strength : 2.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.8379 108a 0.3677 2.08
93a -6.6982 108a 0.3677 1.12
94a -6.5121 108a 0.3677 4.96
94a -6.5121 109a 0.4093 3.73
95a -6.4090 108a 0.3677 2.09
95a -6.4090 110a 0.5550 1.49
95a -6.4090 116a 0.9689 1.4
97a -6.1967 112a 0.8129 1.73
97a -6.1967 115a 0.9512 2.33
98a -6.1204 110a 0.5550 2.36

158 singlet∆E (eV): 6.24Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.8379 107a 0.1426 2.37
92a -6.8379 108a 0.3677 1.22
94a -6.5121 108a 0.3677 1.18
94a -6.5121 109a 0.4093 4.08
95a -6.4090 111a 0.5717 1.01
97a -6.1967 112a 0.8129 1.07
97a -6.1967 115a 0.9512 1.13
98a -6.1204 113a 0.8338 3.42
99a -5.9019 112a 0.8129 1.76
99a -5.9019 114a 0.9186 1.46

159 singlet∆E (eV): 6.25Osc. strength : 1.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.4090 109a 0.4093 1.5
96a -6.3701 109a 0.4093 2.04
97a -6.1967 111a 0.5717 1.5
98a -6.1204 112a 0.8129 3.17
98a -6.1204 113a 0.8338 1.36
98a -6.1204 115a 0.9512 1.2
98a -6.1204 116a 0.9689 1.3
98a -6.1204 117a 1.0329 1.34
98a -6.1204 118a 1.1170 1.09
99a -5.9019 111a 0.5717 1.19

160 singlet∆E (eV): 6.26Osc. strength : 2.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6982 107a 0.1426 2.11
94a -6.5121 107a 0.1426 1.16
94a -6.5121 108a 0.3677 2.5
95a -6.4090 107a 0.1426 1.83
95a -6.4090 108a 0.3677 2.34
95a -6.4090 109a 0.4093 16.27
95a -6.4090 110a 0.5550 2.89
97a -6.1967 111a 0.5717 1.06
98a -6.1204 112a 0.8129 1.32
98a -6.1204 115a 0.9512 1.43

161 singlet∆E (eV): 6.27Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1075 107a 0.1426 2.46
92a -6.8379 108a 0.3677 2.23
93a -6.6982 107a 0.1426 1.84
94a -6.5121 107a 0.1426 1.21
94a -6.5121 108a 0.3677 3.77
96a -6.3701 109a 0.4093 4.04
96a -6.3701 110a 0.5550 13.43
96a -6.3701 111a 0.5717 7.15
96a -6.3701 116a 0.9689 1.3
97a -6.1967 112a 0.8129 3.19

162 singlet∆E (eV): 6.27Osc. strength : 3.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.8379 108a 0.3677 1.99
93a -6.6982 107a 0.1426 1.18
94a -6.5121 108a 0.3677 1.32
95a -6.4090 108a 0.3677 3.44
95a -6.4090 109a 0.4093 3.52
95a -6.4090 110a 0.5550 2.04
96a -6.3701 108a 0.3677 1.16
96a -6.3701 109a 0.4093 14.56
97a -6.1967 111a 0.5717 1.97
97a -6.1967 112a 0.8129 3.9

163 singlet∆E (eV): 6.28Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1075 107a 0.1426 1.39
92a -6.8379 108a 0.3677 2.28
93a -6.6982 108a 0.3677 1.04
93a -6.6982 109a 0.4093 1.78
95a -6.4090 108a 0.3677 3.47
95a -6.4090 111a 0.5717 1.13
95a -6.4090 115a 0.9512 1.04
96a -6.3701 108a 0.3677 1.87
96a -6.3701 109a 0.4093 6.47
98a -6.1204 114a 0.9186 1.04

164 singlet∆E (eV): 6.28Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.8379 108a 0.3677 3.81
94a -6.5121 108a 0.3677 5.17
94a -6.5121 109a 0.4093 4.72
94a -6.5121 110a 0.5550 1.41
95a -6.4090 109a 0.4093 2
95a -6.4090 110a 0.5550 1.46
96a -6.3701 108a 0.3677 1.48
96a -6.3701 109a 0.4093 1.65
96a -6.3701 110a 0.5550 3.08
97a -6.1967 112a 0.8129 1.17

165 singlet∆E (eV): 6.29Osc. strength : 4.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.5121 108a 0.3677 7.94
94a -6.5121 109a 0.4093 7.13
95a -6.4090 108a 0.3677 2.03
95a -6.4090 115a 0.9512 2.97
95a -6.4090 116a 0.9689 1.78
96a -6.3701 111a 0.5717 2.06
97a -6.1967 113a 0.8338 1.99
97a -6.1967 115a 0.9512 2.15
97a -6.1967 116a 0.9689 2.49
98a -6.1204 110a 0.5550 1.09

166 singlet∆E (eV): 6.30Osc. strength : 2.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1075 105a -0.1733 1.23
91a -7.1075 107a 0.1426 3.05
92a -6.8379 108a 0.3677 8.04
93a -6.6982 108a 0.3677 2.95
95a -6.4090 108a 0.3677 3.06
95a -6.4090 110a 0.5550 1.36
95a -6.4090 111a 0.5717 3.41
96a -6.3701 109a 0.4093 2.9
96a -6.3701 110a 0.5550 1.3
96a -6.3701 111a 0.5717 1.18

167 singlet∆E (eV): 6.30Osc. strength : 4.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.8379 108a 0.3677 2.92
93a -6.6982 108a 0.3677 2.86
94a -6.5121 109a 0.4093 6.69
94a -6.5121 110a 0.5550 1.36
94a -6.5121 111a 0.5717 1.12
95a -6.4090 111a 0.5717 1.96
96a -6.3701 110a 0.5550 4.51
98a -6.1204 112a 0.8129 1.07
98a -6.1204 113a 0.8338 5.36
98a -6.1204 114a 0.9186 3.81

168 singlet∆E (eV): 6.31Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1075 107a 0.1426 2.99
91a -7.1075 108a 0.3677 1.14
92a -6.8379 107a 0.1426 3.88
94a -6.5121 109a 0.4093 20.79
94a -6.5121 110a 0.5550 2.87
95a -6.4090 110a 0.5550 1.14
96a -6.3701 109a 0.4093 1.77
96a -6.3701 110a 0.5550 4.45
96a -6.3701 111a 0.5717 5.94
97a -6.1967 111a 0.5717 1.49

169 singlet∆E (eV): 6.31Osc. strength : 4.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1075 107a 0.1426 5.75
92a -6.8379 107a 0.1426 4.09
92a -6.8379 108a 0.3677 2.06
92a -6.8379 109a 0.4093 1.13
94a -6.5121 107a 0.1426 2.1
94a -6.5121 108a 0.3677 1.88
94a -6.5121 109a 0.4093 3.29
94a -6.5121 110a 0.5550 6.11
95a -6.4090 110a 0.5550 2.24
96a -6.3701 109a 0.4093 2.03

170 singlet∆E (eV): 6.32Osc. strength : 7.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.3701 109a 0.4093 2.67
96a -6.3701 110a 0.5550 1.06
96a -6.3701 111a 0.5717 3.77
97a -6.1967 112a 0.8129 1.85
99a -5.9019 115a 0.9512 1.5
99a -5.9019 116a 0.9689 1.14
99a -5.9019 118a 1.1170 5.07
100a -5.6903 119a 1.1405 2.85
101a -4.9506 124a 1.6736 1.02
102a -4.9339 127a 1.9802 1.03

171 singlet∆E (eV): 6.32Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.8379 107a 0.1426 1.8
94a -6.5121 109a 0.4093 3.62
95a -6.4090 108a 0.3677 5.56
95a -6.4090 111a 0.5717 1.09
95a -6.4090 115a 0.9512 1.45
96a -6.3701 110a 0.5550 3.37
96a -6.3701 111a 0.5717 4.13
97a -6.1967 112a 0.8129 2.32
98a -6.1204 111a 0.5717 1.01
98a -6.1204 112a 0.8129 5.31

172 singlet∆E (eV): 6.33Osc. strength : 2.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.5121 108a 0.3677 1.42
94a -6.5121 110a 0.5550 3.83
95a -6.4090 108a 0.3677 3.27
95a -6.4090 110a 0.5550 5.95
95a -6.4090 111a 0.5717 4.15
95a -6.4090 115a 0.9512 1.19
97a -6.1967 116a 0.9689 1.1
98a -6.1204 114a 0.9186 1.05
99a -5.9019 115a 0.9512 1.14
99a -5.9019 117a 1.0329 3.47

173 singlet∆E (eV): 6.35Osc. strength : 5.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6982 108a 0.3677 1.99
94a -6.5121 110a 0.5550 12.32
95a -6.4090 109a 0.4093 1.59
95a -6.4090 111a 0.5717 1.89
96a -6.3701 109a 0.4093 2.22
96a -6.3701 111a 0.5717 3.07
97a -6.1967 112a 0.8129 10.48
97a -6.1967 113a 0.8338 2.15
97a -6.1967 114a 0.9186 3.57
98a -6.1204 112a 0.8129 3.9

174 singlet∆E (eV): 6.36Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.5121 109a 0.4093 1.6
95a -6.4090 111a 0.5717 1.6
97a -6.1967 112a 0.8129 1.6
98a -6.1204 112a 0.8129 1.12
98a -6.1204 114a 0.9186 4.05
98a -6.1204 117a 1.0329 1.53
99a -5.9019 116a 0.9689 2.44
99a -5.9019 118a 1.1170 4.93
101a -4.9506 128a 2.1167 1.5
102a -4.9339 123a 1.6284 1.09

175 singlet∆E (eV): 6.37Osc. strength : 1.13E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.8379 107a 0.1426 2.68
92a -6.8379 108a 0.3677 1.72
93a -6.6982 107a 0.1426 1.23
93a -6.6982 108a 0.3677 1.34
94a -6.5121 109a 0.4093 1.58
94a -6.5121 110a 0.5550 13.46
96a -6.3701 108a 0.3677 1.25
96a -6.3701 111a 0.5717 1.05
97a -6.1967 111a 0.5717 1.23
97a -6.1967 112a 0.8129 3.47

176 singlet∆E (eV): 6.38Osc. strength : 4.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1075 107a 0.1426 1.33
94a -6.5121 111a 0.5717 2.3
95a -6.4090 111a 0.5717 5.37
97a -6.1967 111a 0.5717 1.56
97a -6.1967 113a 0.8338 3.32
97a -6.1967 114a 0.9186 6.77
97a -6.1967 116a 0.9689 1.48
98a -6.1204 114a 0.9186 26.5
98a -6.1204 116a 0.9689 6.5
98a -6.1204 118a 1.1170 1.35

177 singlet∆E (eV): 6.40Osc. strength : 2.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.5121 110a 0.5550 1.36
94a -6.5121 111a 0.5717 1.12
95a -6.4090 110a 0.5550 1.49
95a -6.4090 111a 0.5717 2.64
98a -6.1204 114a 0.9186 1.12
98a -6.1204 116a 0.9689 1.13
99a -5.9019 119a 1.1405 2.23
101a -4.9506 123a 1.6284 1.46
101a -4.9506 124a 1.6736 1.05
101a -4.9506 125a 1.7887 9.45

178 singlet∆E (eV): 6.40Osc. strength : 2.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.8379 108a 0.3677 2.3
93a -6.6982 108a 0.3677 2.65
93a -6.6982 109a 0.4093 3.69
94a -6.5121 109a 0.4093 1.71
94a -6.5121 110a 0.5550 12.08
94a -6.5121 111a 0.5717 8.7
95a -6.4090 111a 0.5717 2.2
95a -6.4090 112a 0.8129 2.28
97a -6.1967 112a 0.8129 6.05
97a -6.1967 114a 0.9186 1.16

179 singlet∆E (eV): 6.41Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.8379 108a 0.3677 1.27
93a -6.6982 109a 0.4093 1.8
93a -6.6982 111a 0.5717 1.1
94a -6.5121 111a 0.5717 1.4
95a -6.4090 110a 0.5550 3.43
95a -6.4090 111a 0.5717 8.17
95a -6.4090 114a 0.9186 1.12
95a -6.4090 115a 0.9512 1.49
95a -6.4090 116a 0.9689 1.1
97a -6.1967 111a 0.5717 1.84

180 singlet∆E (eV): 6.41Osc. strength : 8.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.4090 111a 0.5717 1.09
98a -6.1204 112a 0.8129 2.98
98a -6.1204 114a 0.9186 3.9
98a -6.1204 115a 0.9512 1.05
99a -5.9019 119a 1.1405 3.13
101a -4.9506 128a 2.1167 1.59
102a -4.9339 127a 1.9802 1.32
102a -4.9339 128a 2.1167 3.8
103a -4.9306 123a 1.6284 4.9
103a -4.9306 125a 1.7887 3.61

181 singlet∆E (eV): 6.42Osc. strength : 7.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1075 107a 0.1426 1.02
93a -6.6982 108a 0.3677 2.01
94a -6.5121 109a 0.4093 1.07
94a -6.5121 111a 0.5717 1.44
98a -6.1204 109a 0.4093 1.58
98a -6.1204 115a 0.9512 1.74
98a -6.1204 116a 0.9689 10.91
98a -6.1204 117a 1.0329 8.11
98a -6.1204 118a 1.1170 5.84
99a -5.9019 119a 1.1405 24.15

182 singlet∆E (eV): 6.43Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6982 108a 0.3677 11.61
93a -6.6982 109a 0.4093 2.15
95a -6.4090 110a 0.5550 1.15
95a -6.4090 111a 0.5717 1.72
96a -6.3701 113a 0.8338 1.66
97a -6.1967 112a 0.8129 3.83
97a -6.1967 113a 0.8338 1.29
97a -6.1967 115a 0.9512 1.35
98a -6.1204 114a 0.9186 3.57
99a -5.9019 119a 1.1405 1.2

183 singlet∆E (eV): 6.44Osc. strength : 4.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6982 108a 0.3677 14.31
93a -6.6982 109a 0.4093 7.42
94a -6.5121 109a 0.4093 3.3
94a -6.5121 110a 0.5550 3.15
94a -6.5121 111a 0.5717 2.72
95a -6.4090 111a 0.5717 1.43
96a -6.3701 112a 0.8129 1.07
97a -6.1967 112a 0.8129 6.5
98a -6.1204 116a 0.9689 2.87
98a -6.1204 119a 1.1405 1.51

184 singlet∆E (eV): 6.45Osc. strength : 1.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1075 106a -0.0970 1.34
94a -6.5121 111a 0.5717 8.01
95a -6.4090 111a 0.5717 1.73
95a -6.4090 112a 0.8129 1.09
97a -6.1967 112a 0.8129 6.92
97a -6.1967 113a 0.8338 13.34
97a -6.1967 114a 0.9186 10.81
97a -6.1967 116a 0.9689 2.13
97a -6.1967 119a 1.1405 1.24
98a -6.1204 114a 0.9186 2.47

185 singlet∆E (eV): 6.45Osc. strength : 3.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6982 108a 0.3677 6.96
93a -6.6982 115a 0.9512 1.7
94a -6.5121 111a 0.5717 1.94
96a -6.3701 108a 0.3677 1.05
96a -6.3701 113a 0.8338 2.37
96a -6.3701 115a 0.9512 1.05
97a -6.1967 113a 0.8338 1.23
97a -6.1967 114a 0.9186 2.49
97a -6.1967 115a 0.9512 1.22
98a -6.1204 112a 0.8129 17.92

186 singlet∆E (eV): 6.46Osc. strength : 2.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.8379 108a 0.3677 1.42
93a -6.6982 108a 0.3677 2.31
93a -6.6982 109a 0.4093 4.28
93a -6.6982 110a 0.5550 1.59
93a -6.6982 111a 0.5717 1.1
94a -6.5121 111a 0.5717 1.31
96a -6.3701 112a 0.8129 1.24
96a -6.3701 113a 0.8338 4.95
96a -6.3701 116a 0.9689 1.34
97a -6.1967 112a 0.8129 4.85

187 singlet∆E (eV): 6.47Osc. strength : 3.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6982 109a 0.4093 1.44
93a -6.6982 110a 0.5550 2.88
93a -6.6982 111a 0.5717 1.09
94a -6.5121 111a 0.5717 4.17
94a -6.5121 112a 0.8129 1.64
94a -6.5121 113a 0.8338 1.33
94a -6.5121 114a 0.9186 1.07
94a -6.5121 116a 0.9689 2.37
95a -6.4090 111a 0.5717 1.1
96a -6.3701 113a 0.8338 1.74

188 singlet∆E (eV): 6.47Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.8379 108a 0.3677 1.82
93a -6.6982 108a 0.3677 2.61
93a -6.6982 109a 0.4093 10.44
93a -6.6982 110a 0.5550 1.08
94a -6.5121 109a 0.4093 1.17
95a -6.4090 111a 0.5717 1.69
96a -6.3701 112a 0.8129 2.7
96a -6.3701 116a 0.9689 1.07
97a -6.1967 112a 0.8129 6.52
97a -6.1967 113a 0.8338 1.21

189 singlet∆E (eV): 6.48Osc. strength : 7.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6982 108a 0.3677 1.96
94a -6.5121 111a 0.5717 1.48
97a -6.1967 115a 0.9512 3.16
97a -6.1967 116a 0.9689 2.81
101a -4.9506 123a 1.6284 1.3
101a -4.9506 124a 1.6736 8.18
101a -4.9506 127a 1.9802 3.11
101a -4.9506 128a 2.1167 1.04
101a -4.9506 129a 2.1989 13.99
101a -4.9506 130a 2.2993 2.68

190 singlet∆E (eV): 6.48Osc. strength : 6.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1075 105a -0.1733 2.27
91a -7.1075 106a -0.0970 1.07
93a -6.6982 108a 0.3677 1.86
95a -6.4090 110a 0.5550 1.26
96a -6.3701 113a 0.8338 1.19
97a -6.1967 113a 0.8338 1.39
97a -6.1967 114a 0.9186 1.64
97a -6.1967 116a 0.9689 1.71
98a -6.1204 116a 0.9689 5.4
98a -6.1204 117a 1.0329 3.01

191 singlet∆E (eV): 6.49Osc. strength : 5.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1075 107a 0.1426 2.58
92a -6.8379 107a 0.1426 3.49
93a -6.6982 109a 0.4093 12.49
93a -6.6982 114a 0.9186 1.1
94a -6.5121 110a 0.5550 2.15
94a -6.5121 111a 0.5717 1.28
94a -6.5121 112a 0.8129 1.28
94a -6.5121 114a 0.9186 2.04
95a -6.4090 111a 0.5717 2.66
96a -6.3701 110a 0.5550 2.55

192 singlet∆E (eV): 6.50Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1075 105a -0.1733 1.06
91a -7.1075 107a 0.1426 1.28
92a -6.8379 108a 0.3677 3.9
93a -6.6982 109a 0.4093 1.6
94a -6.5121 111a 0.5717 3.21
94a -6.5121 113a 0.8338 1.19
94a -6.5121 116a 0.9689 1.79
96a -6.3701 111a 0.5717 1.01
96a -6.3701 113a 0.8338 1.86
97a -6.1967 110a 0.5550 1.2

193 singlet∆E (eV): 6.50Osc. strength : 2.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1075 105a -0.1733 3.53
91a -7.1075 106a -0.0970 1.42
91a -7.1075 108a 0.3677 1.53
92a -6.8379 106a -0.0970 1.83
93a -6.6982 108a 0.3677 1.81
93a -6.6982 109a 0.4093 5.95
94a -6.5121 110a 0.5550 1.16
95a -6.4090 112a 0.8129 1.42
95a -6.4090 113a 0.8338 1.7
95a -6.4090 114a 0.9186 2.68

194 singlet∆E (eV): 6.51Osc. strength : 1.07E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.6314 106a -0.0970 1.73
90a -7.5597 106a -0.0970 4.85
91a -7.1075 106a -0.0970 11.95
91a -7.1075 107a 0.1426 5.67
91a -7.1075 108a 0.3677 1.71
92a -6.8379 105a -0.1733 3.03
92a -6.8379 109a 0.4093 1.22
92a -6.8379 111a 0.5717 1.11
93a -6.6982 108a 0.3677 1.9
93a -6.6982 109a 0.4093 6.38

195 singlet∆E (eV): 6.51Osc. strength : 8.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.5121 111a 0.5717 1.13
96a -6.3701 110a 0.5550 2.2
96a -6.3701 111a 0.5717 2.31
97a -6.1967 115a 0.9512 2.08
97a -6.1967 116a 0.9689 2.41
98a -6.1204 115a 0.9512 2.14
98a -6.1204 116a 0.9689 5.51
98a -6.1204 118a 1.1170 1.35
98a -6.1204 119a 1.1405 1.79
99a -5.9019 120a 1.3492 1.51

196 singlet∆E (eV): 6.52Osc. strength : 2.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1075 107a 0.1426 2.95
92a -6.8379 107a 0.1426 1.42
93a -6.6982 110a 0.5550 10.11
94a -6.5121 108a 0.3677 1.4
94a -6.5121 110a 0.5550 1.68
94a -6.5121 111a 0.5717 3.53
94a -6.5121 114a 0.9186 1.76
94a -6.5121 116a 0.9689 1.48
96a -6.3701 110a 0.5550 5.47
96a -6.3701 111a 0.5717 6.18

197 singlet∆E (eV): 6.53Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1075 107a 0.1426 4.42
95a -6.4090 111a 0.5717 1.02
96a -6.3701 113a 0.8338 2.58
97a -6.1967 116a 0.9689 1.43
98a -6.1204 119a 1.1405 1.14
100a -5.6903 121a 1.3917 1.23
101a -4.9506 128a 2.1167 1.12
102a -4.9339 125a 1.7887 1.08
102a -4.9339 127a 1.9802 3.27
102a -4.9339 129a 2.1989 6.71

198 singlet∆E (eV): 6.53Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6982 108a 0.3677 1.45
93a -6.6982 110a 0.5550 3.47
95a -6.4090 112a 0.8129 4.2
96a -6.3701 110a 0.5550 1.89
96a -6.3701 111a 0.5717 1.47
96a -6.3701 114a 0.9186 3.13
96a -6.3701 116a 0.9689 1.99
97a -6.1967 115a 0.9512 2
97a -6.1967 117a 1.0329 1.31
99a -5.9019 119a 1.1405 1.27

199 singlet∆E (eV): 6.55Osc. strength : 7.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.5597 105a -0.1733 4.38
91a -7.1075 105a -0.1733 8.88
91a -7.1075 107a 0.1426 1.33
91a -7.1075 108a 0.3677 1.11
92a -6.8379 106a -0.0970 3.31
93a -6.6982 109a 0.4093 2.65
95a -6.4090 111a 0.5717 1.74
95a -6.4090 112a 0.8129 2.46
95a -6.4090 114a 0.9186 1.9
96a -6.3701 113a 0.8338 1.91

200 singlet∆E (eV): 6.56Osc. strength : 7.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1075 107a 0.1426 2.63
92a -6.8379 107a 0.1426 1.24
92a -6.8379 108a 0.3677 6.3
93a -6.6982 108a 0.3677 3.21
93a -6.6982 109a 0.4093 5.62
93a -6.6982 111a 0.5717 3.43
94a -6.5121 112a 0.8129 5.72
94a -6.5121 113a 0.8338 2.6
94a -6.5121 114a 0.9186 2.84
94a -6.5121 116a 0.9689 1.51

Final results

Total Energy -2311.75064696 Eh
Final Single Point Energy -2311.6771096
CPCM Dielectric -0.91789888 Eh
Nuclear Repulsion 2766.73906209 Eh

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