GENERAL INFO

Title: /Principal_dataset/3h 3h-f-anion_dmso__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328744
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H8Cl2N6O2S2
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 1.756412
S2 C20 1.758195
Cl3 C11 1.734946
N4 C23 1.382106
N4 H27 1.010231
N4 H28 1.030435
N5 C17 1.378226
N5 H30 1.010680
N5 H29 1.032244
O6 C26 1.266041
O7 C16 1.265480
C8 C15 1.518277
C8 H31 1.093510
C8 C12 1.517841
C8 C25 1.518029
C9 H32 1.083280
C9 C11 1.382241
C9 C10 1.384885
C10 H33 1.079887
C10 C12 1.393861
C11 C13 1.381020
C12 C14 1.397497
C13 H34 1.082198
C13 C14 1.386972
C14 Cl35 1.735126
C15 C17 1.386319
C15 C16 1.431871
C16 N18 1.367038
C17 N19 1.347887
N18 C20 1.334376
N19 C20 1.341705
N21 C23 1.343743
N21 C22 1.343284
C22 N24 1.333168
C23 C25 1.393710
N24 C26 1.367881
C25 C26 1.430427

Solvation input

CPCM Dielectric -0.85680478Eh

Parameters:
Epsilon 46.8260
Refrac 1.4170
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2771.18776637 Eh
Nuclear Repulsion 3056.26094807 Eh
Electronic Energy -5827.44871444 Eh
One Electron Energy -9993.81721283 Eh
Two Electron Energy 4166.36849839 Eh
Potential Energy -5533.83985664 Eh
Kinetic Energy 2762.65209027 Eh
Virial Ratio 2.00308967

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 3.60412 -0.18746 3.41666
y -0.72410 1.26178 0.53768
z -6.56724 20.07458 13.50734
μ [Debye] 35.44062

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 -101.840718 0.00 0 0.0000
1 singlet -101.717110 3.36 27129 368.619 1.50E-02 2.41E-01 -1.21E-01 -3.31E-01 4.27E-01
2 singlet -101.713777 3.45 27860 358.940 3.29E-02 -5.23E-01 8.71E-02 -3.26E-01 6.23E-01
3 singlet -101.700638 3.81 30744 325.271 1.59E-02 2.10E-01 9.86E-02 3.41E-01 4.12E-01
4 singlet -101.699493 3.84 30995 322.634 3.53E-02 4.14E-01 -1.26E-01 -4.33E-01 6.13E-01
5 singlet -101.696959 3.91 31551 316.948 8.09E-02 -7.54E-01 1.29E-01 -5.08E-01 9.19E-01
6 singlet -101.695527 3.95 31866 313.822 4.17E-04 -4.30E-03 -6.52E-02 -6.79E-03 6.57E-02
7 singlet -101.694647 3.97 32059 311.931 2.95E-03 6.46E-02 1.16E-01 -1.11E-01 1.74E-01
8 singlet -101.693897 4.00 32223 310.339 5.83E-02 -1.06E-01 -7.88E-03 7.64E-01 7.72E-01
9 singlet -101.693555 4.00 32298 309.617 2.45E-03 -1.34E-02 1.53E-01 -3.34E-02 1.58E-01
10 singlet -101.690423 4.09 32986 303.165 3.95E-03 -9.15E-02 -1.34E-01 -1.14E-01 1.98E-01
11 singlet -101.689569 4.11 33173 301.452 3.84E-02 2.38E-01 5.57E-01 1.22E-01 6.18E-01
12 singlet -101.688461 4.14 33416 299.258 3.41E-02 1.90E-01 5.47E-01 -1.00E-02 5.79E-01
13 singlet -101.687203 4.18 33692 296.805 1.95E-01 -1.23 6.20E-01 8.23E-02 1.38
14 singlet -101.684687 4.25 34245 292.019 8.37E-03 2.26E-01 -1.18E-01 1.22E-01 2.83E-01
15 singlet -101.682220 4.31 34786 287.474 2.77E-01 -1.46 5.05E-01 4.67E-01 1.61
16 singlet -101.681856 4.32 34866 286.816 3.69E-02 5.10E-01 -2.46E-01 -1.65E-01 5.90E-01
17 singlet -101.679521 4.39 35378 282.662 8.09E-02 7.05E-01 -2.95E-01 -4.10E-01 8.67E-01
18 singlet -101.678696 4.41 35559 281.222 1.08E-03 4.40E-03 -9.64E-02 -2.62E-02 1.00E-01
19 singlet -101.678342 4.42 35637 280.609 4.03E-03 1.73E-02 7.39E-02 1.77E-01 1.93E-01
20 singlet -101.677683 4.44 35782 279.475 3.13E-03 4.70E-02 8.21E-02 1.40E-01 1.69E-01
21 singlet -101.676012 4.48 36149 276.638 1.00E-01 -4.43E-01 6.69E-02 8.43E-01 9.55E-01
22 singlet -101.675214 4.50 36324 275.305 1.62E-02 2.14E-01 4.59E-03 3.17E-01 3.83E-01
23 singlet -101.674699 4.52 36437 274.451 8.32E-03 2.40E-01 -1.31E-01 3.73E-03 2.74E-01
24 singlet -101.673068 4.56 36795 271.781 2.75E-02 -1.83E-01 -4.07E-01 -2.15E-01 4.96E-01
25 singlet -101.672671 4.57 36882 271.139 3.05E-02 5.05E-01 -1.30E-01 -5.55E-03 5.22E-01
26 singlet -101.672238 4.58 36977 270.443 9.38E-02 1.56E-02 -2.70E-01 8.72E-01 9.14E-01
27 singlet -101.672038 4.59 37021 270.121 2.18E-02 -1.65E-01 -2.91E-01 -2.86E-01 4.40E-01
28 singlet -101.671552 4.60 37127 269.346 4.36E-03 2.17E-02 1.91E-01 3.87E-02 1.96E-01
29 singlet -101.669669 4.65 37541 266.381 3.31E-02 -1.88E-01 3.17E-02 -5.03E-01 5.38E-01
30 singlet -101.669399 4.66 37600 265.960 4.11E-03 1.64E-01 9.42E-02 -9.15E-03 1.89E-01
31 singlet -101.668850 4.68 37720 265.112 7.92E-03 2.11E-01 -4.82E-02 1.49E-01 2.63E-01
32 singlet -101.666969 4.73 38133 262.240 2.24E-03 7.17E-02 -3.09E-02 1.15E-01 1.39E-01
33 singlet -101.666757 4.73 38180 261.921 6.67E-03 1.72E-02 1.65E-01 1.72E-01 2.39E-01
34 singlet -101.666180 4.75 38306 261.055 1.30E-02 -9.67E-02 2.53E-02 3.19E-01 3.34E-01
35 singlet -101.666079 4.75 38329 260.905 6.37E-03 6.04E-02 5.38E-03 -2.26E-01 2.34E-01
36 singlet -101.665506 4.77 38454 260.051 1.71E-02 -1.93E-01 -1.40E-01 -2.99E-01 3.83E-01
37 singlet -101.664151 4.80 38752 258.055 7.45E-03 6.40E-04 -2.49E-01 -3.41E-02 2.51E-01
38 singlet -101.663653 4.82 38861 257.330 1.60E-02 1.90E-01 -5.35E-02 -3.10E-01 3.68E-01
39 singlet -101.663264 4.83 38946 256.765 5.04E-02 4.76E-01 1.41E-01 -4.23E-01 6.52E-01
40 singlet -101.662953 4.84 39015 256.317 1.39E-02 1.76E-01 -9.98E-02 -2.75E-01 3.42E-01
41 singlet -101.662660 4.85 39079 255.894 1.34E-02 3.27E-01 -5.59E-02 5.72E-02 3.37E-01
42 singlet -101.662599 4.85 39092 255.807 1.74E-02 2.03E-01 -2.89E-01 -1.46E-01 3.83E-01
43 singlet -101.662144 4.86 39192 255.156 6.66E-03 5.00E-02 -8.19E-02 -2.16E-01 2.36E-01
44 singlet -101.661461 4.88 39342 254.183 1.23E-02 1.45E-01 1.45E-01 -2.47E-01 3.21E-01
45 singlet -101.661184 4.89 39403 253.791 1.51E-02 -1.89E-01 2.86E-01 -8.99E-02 3.55E-01
46 singlet -101.660760 4.90 39496 253.192 1.78E-02 3.18E-01 -6.27E-02 2.09E-01 3.86E-01
47 singlet -101.660286 4.91 39600 252.528 4.91E-02 -3.61E-01 -3.69E-01 -3.75E-01 6.39E-01
48 singlet -101.659284 4.94 39820 251.133 5.72E-03 -1.25E-01 6.51E-02 1.65E-01 2.17E-01
49 singlet -101.658473 4.96 39998 250.015 1.63E-02 3.21E-01 -1.62E-01 -6.87E-02 3.66E-01
50 singlet -101.657882 4.98 40128 249.207 8.01E-03 6.83E-02 -2.19E-01 -1.13E-01 2.56E-01
51 singlet -101.657550 4.98 40201 248.755 3.80E-03 1.61E-01 -6.94E-02 -1.96E-02 1.76E-01
52 singlet -101.657358 4.99 40243 248.496 8.22E-04 2.40E-02 9.97E-03 -7.77E-02 8.20E-02
53 singlet -101.656962 5.00 40329 247.960 3.38E-02 2.44E-01 -7.79E-02 4.58E-01 5.25E-01
54 singlet -101.656271 5.02 40481 247.031 7.51E-03 -2.12E-01 1.17E-01 -4.72E-02 2.47E-01
55 singlet -101.656123 5.02 40514 246.832 6.38E-02 5.95E-01 -1.64E-01 3.69E-01 7.20E-01
56 singlet -101.655181 5.05 40720 245.579 4.57E-02 5.57E-01 -5.09E-02 -2.38E-01 6.08E-01
57 singlet -101.654999 5.05 40760 245.338 1.21E-02 -2.49E-01 -1.61E-01 9.91E-02 3.13E-01
58 singlet -101.654517 5.07 40866 244.704 1.08E-02 1.97E-01 -5.97E-02 -2.11E-01 2.95E-01
59 singlet -101.654327 5.07 40908 244.454 5.06E-02 -2.63E-01 1.49E-01 5.62E-01 6.38E-01
60 singlet -101.654116 5.08 40954 244.177 1.05E-02 -1.37E-01 2.00E-01 -1.60E-01 2.90E-01
61 singlet -101.652531 5.12 41302 242.121 3.83E-03 9.09E-02 -5.62E-02 -1.38E-01 1.74E-01
62 singlet -101.651979 5.14 41423 241.413 1.73E-02 1.57E-01 -1.15E-01 3.16E-01 3.71E-01
63 singlet -101.651553 5.15 41517 240.870 1.90E-02 -2.68E-01 6.58E-02 -2.73E-01 3.88E-01
64 singlet -101.650786 5.17 41685 239.897 9.20E-03 3.94E-02 1.92E-01 -1.85E-01 2.69E-01
65 singlet -101.650663 5.17 41712 239.741 2.16E-02 2.79E-01 -2.42E-01 -1.84E-01 4.13E-01
66 singlet -101.650153 5.19 41824 239.100 8.92E-03 -8.74E-02 -1.66E-01 -1.86E-01 2.65E-01
67 singlet -101.649627 5.20 41939 238.442 1.04E-02 2.40E-01 1.44E-01 6.07E-02 2.86E-01
68 singlet -101.649474 5.20 41973 238.252 1.79E-02 -1.06E-01 2.12E-02 -3.58E-01 3.74E-01
69 singlet -101.649383 5.21 41993 238.138 3.34E-03 1.35E-01 -2.63E-02 8.49E-02 1.61E-01
70 singlet -101.649202 5.21 42033 237.912 2.24E-03 1.15E-01 2.91E-02 5.81E-02 1.32E-01
71 singlet -101.648686 5.23 42146 237.273 2.76E-03 -4.08E-02 -1.40E-01 1.02E-02 1.46E-01
72 singlet -101.648267 5.24 42238 236.757 4.03E-03 -1.14E-01 1.35E-01 1.03E-02 1.77E-01
73 singlet -101.648027 5.24 42291 236.462 1.18E-02 2.69E-01 -1.26E-01 6.30E-02 3.03E-01
74 singlet -101.647796 5.25 42341 236.179 1.89E-03 6.13E-02 1.03E-01 1.52E-02 1.21E-01
75 singlet -101.647369 5.26 42435 235.658 1.73E-02 -8.38E-02 -2.09E-01 -2.89E-01 3.66E-01
76 singlet -101.646931 5.27 42531 235.125 7.68E-03 -1.80E-01 1.57E-01 4.53E-02 2.43E-01
77 singlet -101.646829 5.28 42553 235.001 7.15E-03 -1.58E-01 1.45E-01 9.39E-02 2.35E-01
78 singlet -101.646484 5.29 42629 234.584 8.56E-03 1.57E-01 8.65E-02 1.84E-01 2.57E-01
79 singlet -101.646292 5.29 42671 234.352 2.53E-04 3.30E-02 -1.86E-02 2.27E-02 4.42E-02
80 singlet -101.645961 5.30 42744 233.954 1.20E-02 1.05E-01 1.80E-01 -2.21E-01 3.04E-01
81 singlet -101.645576 5.31 42829 233.491 5.27E-03 -1.01E-01 -1.23E-01 -1.22E-01 2.01E-01
82 singlet -101.645322 5.32 42884 233.188 1.67E-02 1.97E-01 8.18E-02 -2.88E-01 3.58E-01
83 singlet -101.644898 5.33 42977 232.683 6.29E-03 5.66E-02 1.48E-01 -1.51E-01 2.19E-01
84 singlet -101.644495 5.34 43066 232.206 4.16E-03 1.40E-01 -3.88E-02 -1.02E-01 1.78E-01
85 singlet -101.644133 5.35 43145 231.778 6.70E-03 2.03E-01 -8.10E-02 -5.60E-02 2.26E-01
86 singlet -101.643952 5.35 43185 231.564 4.59E-03 -5.74E-02 -1.75E-01 -2.73E-02 1.87E-01
87 singlet -101.643573 5.36 43268 231.119 9.09E-03 6.64E-03 -2.09E-01 1.59E-01 2.63E-01
88 singlet -101.643389 5.37 43308 230.904 3.04E-03 -1.32E-01 7.51E-02 5.06E-03 1.52E-01
89 singlet -101.642809 5.39 43436 230.227 1.84E-02 9.00E-02 -3.60E-01 -4.38E-02 3.74E-01
90 singlet -101.642648 5.39 43471 230.040 1.94E-03 9.19E-02 -7.59E-02 -2.17E-02 1.21E-01
91 singlet -101.642253 5.40 43558 229.583 1.17E-02 1.30E-01 -5.77E-02 2.61E-01 2.97E-01
92 singlet -101.641920 5.41 43631 229.198 9.60E-02 6.08E-01 5.94E-01 -2.28E-02 8.51E-01
93 singlet -101.641486 5.42 43726 228.698 5.60E-03 5.75E-02 -1.60E-01 1.14E-01 2.05E-01
94 singlet -101.640911 5.44 43852 228.041 7.38E-03 1.00E-01 8.24E-02 1.96E-01 2.35E-01
95 singlet -101.640559 5.45 43930 227.639 4.42E-03 8.72E-02 6.02E-02 1.48E-01 1.82E-01
96 singlet -101.640204 5.46 44007 227.237 6.56E-03 -2.14E-01 -2.32E-02 -5.16E-02 2.21E-01
97 singlet -101.639951 5.46 44063 226.950 7.48E-03 -1.21E-01 2.00E-01 -3.13E-02 2.36E-01
98 singlet -101.639711 5.47 44116 226.679 1.20E-02 2.81E-01 -5.79E-02 8.50E-02 2.99E-01
99 singlet -101.639323 5.48 44201 226.243 1.65E-02 -1.85E-01 -1.34E-01 2.65E-01 3.50E-01
100 singlet -101.638853 5.49 44304 225.715 1.16E-02 2.87E-01 6.18E-02 -1.39E-02 2.94E-01
101 singlet -101.638305 5.51 44424 225.105 1.83E-02 3.57E-01 -7.07E-02 -5.31E-02 3.68E-01
102 singlet -101.637741 5.52 44548 224.479 5.98E-03 -1.83E-01 9.63E-02 3.42E-02 2.10E-01
103 singlet -101.637418 5.53 44619 224.123 4.73E-04 -4.82E-02 -3.20E-02 -1.15E-02 5.90E-02
104 singlet -101.636963 5.54 44719 223.622 3.06E-02 2.67E-01 3.71E-01 1.27E-01 4.75E-01
105 singlet -101.636713 5.55 44774 223.347 1.75E-02 1.23E-01 -3.69E-02 3.35E-01 3.59E-01
106 singlet -101.636286 5.56 44867 222.881 5.32E-03 -9.54E-02 2.66E-02 -1.70E-01 1.97E-01
107 singlet -101.635823 5.58 44969 222.377 7.21E-03 -6.61E-03 1.80E-01 -1.42E-01 2.29E-01
108 singlet -101.635164 5.59 45114 221.665 6.08E-03 1.96E-01 -7.00E-02 2.74E-02 2.10E-01
109 singlet -101.634622 5.61 45233 221.081 6.81E-03 1.85E-01 -1.18E-01 -3.12E-02 2.22E-01
110 singlet -101.634023 5.62 45364 220.441 4.95E-02 -5.46E-01 1.18E-01 2.16E-01 5.99E-01
111 singlet -101.633968 5.63 45376 220.382 6.57E-03 -1.97E-01 -5.60E-02 -7.50E-02 2.18E-01
112 singlet -101.633756 5.63 45423 220.157 1.90E-02 3.84E-02 2.06E-01 3.06E-01 3.71E-01
113 singlet -101.633299 5.64 45523 219.672 1.05E-02 2.40E-01 1.37E-01 3.81E-03 2.76E-01
114 singlet -101.632938 5.65 45602 219.290 6.05E-03 -1.90E-01 3.71E-02 7.71E-02 2.09E-01
115 singlet -101.632697 5.66 45655 219.036 3.37E-02 -4.08E-01 1.65E-01 2.22E-01 4.93E-01
116 singlet -101.632505 5.67 45697 218.834 1.36E-03 -3.56E-02 5.06E-02 -7.74E-02 9.91E-02
117 singlet -101.631960 5.68 45817 218.263 2.10E-03 -9.11E-02 -6.71E-02 4.79E-02 1.22E-01
118 singlet -101.631394 5.70 45941 217.672 4.03E-02 -5.33E-01 1.84E-03 6.83E-02 5.37E-01
119 singlet -101.631198 5.70 45984 217.469 4.17E-02 -4.10E-01 3.56E-01 5.74E-02 5.46E-01
120 singlet -101.630861 5.71 46058 217.120 2.86E-03 1.15E-01 6.39E-02 -5.56E-02 1.43E-01
121 singlet -101.630621 5.72 46111 216.871 7.79E-03 -6.05E-02 -9.27E-02 2.08E-01 2.35E-01
122 singlet -101.630177 5.73 46208 216.415 5.27E-03 -1.87E-01 5.02E-02 -6.89E-03 1.93E-01
123 singlet -101.629898 5.74 46269 216.128 2.45E-02 9.16E-02 1.85E-01 3.62E-01 4.17E-01
124 singlet -101.629575 5.75 46340 215.798 1.41E-02 -1.79E-02 -2.38E-01 -2.07E-01 3.16E-01
125 singlet -101.629208 5.76 46421 215.423 2.40E-03 9.50E-03 1.04E-01 -7.82E-02 1.30E-01
126 singlet -101.629133 5.76 46437 215.346 6.11E-03 9.43E-02 -1.45E-01 -1.15E-01 2.08E-01
127 singlet -101.628920 5.76 46484 215.130 1.28E-02 -1.49E-02 4.15E-02 2.98E-01 3.01E-01
128 singlet -101.628250 5.78 46631 214.452 1.01E-02 2.42E-01 -1.07E-01 3.52E-02 2.67E-01
129 singlet -101.628215 5.78 46639 214.417 1.74E-03 9.09E-02 4.66E-02 -4.28E-02 1.10E-01
130 singlet -101.628112 5.79 46661 214.312 8.94E-03 -2.05E-01 5.20E-02 -1.35E-01 2.51E-01
131 singlet -101.627619 5.80 46769 213.817 4.58E-03 1.71E-01 5.22E-02 1.52E-02 1.79E-01
132 singlet -101.627420 5.80 46813 213.617 6.70E-03 -2.88E-02 1.49E-01 1.55E-01 2.17E-01
133 singlet -101.627191 5.81 46864 213.388 1.36E-02 -1.57E-01 1.24E-01 2.35E-01 3.09E-01
134 singlet -101.626882 5.82 46931 213.080 3.16E-02 -3.51E-02 -1.01E-01 -4.59E-01 4.71E-01
135 singlet -101.626558 5.83 47002 212.757 4.45E-03 1.86E-02 -1.31E-01 1.16E-01 1.76E-01
136 singlet -101.626253 5.84 47069 212.455 1.09E-02 2.72E-01 4.58E-02 -1.42E-02 2.76E-01
137 singlet -101.626094 5.84 47104 212.297 2.55E-02 1.51E-01 3.84E-01 8.96E-02 4.22E-01
138 singlet -101.625524 5.86 47229 211.734 1.53E-02 2.50E-01 1.25E-01 -1.67E-01 3.26E-01
139 singlet -101.625431 5.86 47250 211.643 2.30E-02 1.76E-01 -3.52E-01 -6.96E-02 4.00E-01
140 singlet -101.625240 5.86 47292 211.456 3.51E-03 6.68E-02 1.48E-02 -1.40E-01 1.56E-01
141 singlet -101.625111 5.87 47320 211.329 8.56E-03 9.91E-02 -6.23E-02 2.14E-01 2.44E-01
142 singlet -101.624561 5.88 47441 210.792 8.11E-03 -1.67E-01 9.50E-02 1.39E-01 2.37E-01
143 singlet -101.624467 5.88 47461 210.700 1.44E-02 2.56E-01 -1.82E-01 3.11E-02 3.16E-01
144 singlet -101.624073 5.90 47548 210.317 4.73E-02 4.24E-01 3.17E-01 -2.17E-01 5.72E-01
145 singlet -101.623704 5.91 47629 209.959 1.50E-02 4.24E-02 -2.69E-01 1.72E-01 3.22E-01
146 singlet -101.623470 5.91 47680 209.733 2.45E-02 1.45E-01 -3.73E-01 9.17E-02 4.11E-01
147 singlet -101.623291 5.92 47719 209.560 5.39E-04 2.96E-03 -9.91E-03 6.01E-02 6.09E-02
148 singlet -101.623008 5.92 47781 209.288 8.09E-03 -6.37E-02 2.12E-01 8.15E-02 2.36E-01
149 singlet -101.622946 5.93 47795 209.228 3.77E-02 -2.76E-01 -2.01E-01 3.77E-01 5.09E-01
150 singlet -101.622929 5.93 47799 209.212 5.01E-02 3.66E-01 -1.81E-01 -4.22E-01 5.87E-01
151 singlet -101.622414 5.94 47912 208.719 4.81E-02 -2.88E-01 4.96E-01 3.93E-02 5.75E-01
152 singlet -101.622286 5.94 47940 208.596 1.65E-02 5.15E-02 3.08E-01 1.25E-01 3.36E-01
153 singlet -101.622113 5.95 47978 208.431 9.70E-03 1.35E-01 2.01E-02 2.18E-01 2.58E-01
154 singlet -101.621596 5.96 48092 207.939 3.24E-02 -1.34E-01 5.38E-02 4.48E-01 4.71E-01
155 singlet -101.621055 5.98 48210 207.427 2.45E-02 7.15E-02 3.58E-01 -1.86E-01 4.09E-01
156 singlet -101.620908 5.98 48242 207.288 9.54E-03 -1.75E-01 1.49E-01 1.08E-01 2.55E-01
157 singlet -101.620531 5.99 48325 206.934 8.75E-03 1.25E-01 -1.89E-01 8.99E-02 2.44E-01
158 singlet -101.620424 5.99 48349 206.833 9.56E-03 -2.43E-01 7.67E-02 -7.23E-03 2.55E-01
159 singlet -101.620376 6.00 48359 206.788 1.79E-02 -1.86E-01 2.90E-01 5.66E-02 3.49E-01
160 singlet -101.620044 6.00 48432 206.477 1.52E-02 -2.72E-01 -5.51E-02 -1.62E-01 3.21E-01
161 singlet -101.619903 6.01 48463 206.345 4.81E-03 -1.59E-01 7.62E-02 -3.69E-02 1.80E-01
162 singlet -101.619562 6.02 48538 206.027 1.15E-02 -1.85E-02 2.76E-01 -3.86E-02 2.79E-01
163 singlet -101.619190 6.03 48619 205.681 1.30E-03 3.22E-02 -8.67E-02 1.60E-02 9.39E-02
164 singlet -101.618928 6.04 48677 205.438 2.93E-02 -1.41E-01 -3.18E-01 -2.77E-01 4.45E-01
165 singlet -101.618849 6.04 48694 205.365 1.07E-02 -2.01E-01 1.76E-01 1.57E-02 2.68E-01
166 singlet -101.617944 6.06 48893 204.530 2.54E-02 2.72E-01 2.90E-02 3.09E-01 4.13E-01
167 singlet -101.617818 6.07 48921 204.415 7.53E-03 1.12E-01 1.27E-01 -1.47E-01 2.25E-01
168 singlet -101.617351 6.08 49023 203.987 5.76E-03 -1.15E-01 9.53E-02 1.27E-01 1.96E-01
169 singlet -101.616866 6.09 49129 203.546 2.23E-02 -1.48E-01 1.13E-01 -3.39E-01 3.87E-01
170 singlet -101.616783 6.09 49148 203.470 3.35E-02 -1.15E-01 -4.16E-01 -1.92E-01 4.73E-01
171 singlet -101.616603 6.10 49187 203.307 1.81E-02 -2.94E-01 1.84E-01 2.40E-02 3.48E-01
172 singlet -101.616309 6.11 49252 203.040 2.22E-02 3.39E-01 -1.33E-01 -1.24E-01 3.85E-01
173 singlet -101.616208 6.11 49274 202.949 3.58E-02 -1.57E-01 -9.58E-02 4.53E-01 4.89E-01
174 singlet -101.615873 6.12 49348 202.646 5.12E-03 -4.58E-02 1.93E-02 1.78E-01 1.84E-01
175 singlet -101.615736 6.12 49377 202.524 2.53E-02 -4.05E-01 9.12E-03 -6.60E-02 4.11E-01
176 singlet -101.615696 6.12 49386 202.488 1.00E-02 6.27E-02 2.43E-01 6.28E-02 2.59E-01
177 singlet -101.615504 6.13 49428 202.315 4.87E-03 -1.68E-01 -6.70E-04 -6.41E-02 1.80E-01
178 singlet -101.615304 6.13 49472 202.135 3.21E-03 -2.00E-05 -1.29E-01 6.81E-02 1.46E-01
179 singlet -101.614871 6.15 49567 201.747 2.42E-03 -8.81E-02 9.10E-02 -6.87E-03 1.26E-01
180 singlet -101.614592 6.15 49629 201.499 3.60E-02 1.17E-02 -4.08E-01 -2.68E-01 4.89E-01
181 singlet -101.614549 6.15 49638 201.460 2.07E-02 1.05E-01 2.89E-01 2.06E-01 3.70E-01
182 singlet -101.614193 6.16 49716 201.144 5.97E-02 2.67E-01 -4.99E-01 -2.73E-01 6.29E-01
183 singlet -101.613736 6.18 49817 200.739 7.10E-03 -1.72E-01 -5.27E-02 -1.19E-01 2.16E-01
184 singlet -101.613239 6.19 49926 200.300 4.91E-02 3.01E-01 3.19E-01 3.62E-01 5.69E-01
185 singlet -101.613136 6.19 49948 200.209 6.36E-03 1.72E-01 9.75E-02 5.19E-02 2.04E-01
186 singlet -101.612695 6.20 50045 199.822 3.01E-02 -2.87E-01 -3.39E-01 -1.84E-02 4.45E-01
187 singlet -101.612435 6.21 50102 199.594 2.08E-02 -2.30E-01 2.89E-01 1.68E-02 3.69E-01
188 singlet -101.612355 6.21 50120 199.525 4.41E-02 -3.56E-01 9.80E-02 3.91E-01 5.38E-01
189 singlet -101.611804 6.23 50241 199.044 8.34E-03 3.11E-02 1.99E-01 -1.17E-01 2.33E-01
190 singlet -101.611597 6.23 50286 198.865 7.19E-03 3.93E-02 1.10E-01 1.82E-01 2.16E-01
191 singlet -101.611492 6.24 50309 198.773 1.46E-02 2.54E-02 -1.74E-01 -2.53E-01 3.09E-01
192 singlet -101.611214 6.25 50370 198.533 4.22E-02 3.70E-01 2.52E-01 -2.73E-01 5.25E-01
193 singlet -101.611041 6.25 50408 198.383 2.31E-02 2.68E-01 2.30E-01 1.60E-01 3.88E-01
194 singlet -101.610968 6.25 50424 198.320 1.67E-02 -2.40E-01 2.26E-01 8.77E-03 3.30E-01
195 singlet -101.610658 6.26 50492 198.053 1.07E-02 -1.04E-01 -2.13E-01 -1.15E-01 2.64E-01
196 singlet -101.610386 6.27 50552 197.819 6.97E-02 3.09E-01 -1.95E-02 5.98E-01 6.74E-01
197 singlet -101.610166 6.27 50600 197.631 1.77E-02 9.07E-02 2.70E-01 1.85E-01 3.40E-01
198 singlet -101.609992 6.28 50638 197.482 2.53E-02 -3.95E-01 -3.02E-02 8.82E-02 4.06E-01
199 singlet -101.609785 6.28 50684 197.304 9.64E-02 6.44E-01 1.06E-01 4.47E-01 7.91E-01
200 singlet -101.609470 6.29 50753 197.035 2.24E-03 -3.46E-02 -3.77E-02 1.09E-01 1.20E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.36Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -5.3181 113a -0.2784 1.84
112a -4.3581 113a -0.2784 96.58

2 singlet∆E (eV): 3.45Osc. strength : 3.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -5.3181 114a -0.1699 2.06
112a -4.3581 113a -0.2784 1.02
112a -4.3581 114a -0.1699 95.99

3 singlet∆E (eV): 3.81Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -5.4879 113a -0.2784 1.45
110a -4.7401 113a -0.2784 57.25
110a -4.7401 116a 0.4287 1.48
111a -4.7373 113a -0.2784 6.61
112a -4.3581 115a 0.1946 25.62
112a -4.3581 117a 0.4677 2.41

4 singlet∆E (eV): 3.84Osc. strength : 3.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -4.7401 113a -0.2784 26.37
110a -4.7401 116a 0.4287 2.66
110a -4.7401 118a 0.5641 1.17
111a -4.7373 113a -0.2784 3.56
112a -4.3581 115a 0.1946 53.63
112a -4.3581 116a 0.4287 1.47
112a -4.3581 117a 0.4677 4.55
112a -4.3581 118a 0.5641 2.17

5 singlet∆E (eV): 3.91Osc. strength : 8.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -5.4879 114a -0.1699 2.47
110a -4.7401 114a -0.1699 82.11
111a -4.7373 114a -0.1699 9.22

6 singlet∆E (eV): 3.95Osc. strength : 4.17E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -4.7662 113a -0.2784 1.4
110a -4.7401 113a -0.2784 11.19
111a -4.7373 113a -0.2784 85.11

7 singlet∆E (eV): 3.97Osc. strength : 2.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -4.7662 113a -0.2784 92.94
111a -4.7373 113a -0.2784 2.12

8 singlet∆E (eV): 4.00Osc. strength : 5.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -4.7401 115a 0.1946 18.63
110a -4.7401 117a 0.4677 5.89
110a -4.7401 121a 0.8745 1.15
111a -4.7373 115a 0.1946 1.9
112a -4.3581 115a 0.1946 1.06
112a -4.3581 116a 0.4287 53.76
112a -4.3581 117a 0.4677 2.94
112a -4.3581 118a 0.5641 6.92

9 singlet∆E (eV): 4.00Osc. strength : 2.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -4.7401 114a -0.1699 8.49
111a -4.7373 114a -0.1699 79.44
111a -4.7373 118a 0.5641 2.53
111a -4.7373 120a 0.8000 2.05
111a -4.7373 125a 1.1457 3.08

10 singlet∆E (eV): 4.09Osc. strength : 3.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -4.7662 114a -0.1699 91.22
109a -4.7662 115a 0.1946 2.09
109a -4.7662 116a 0.4287 1.07
109a -4.7662 117a 0.4677 1.32
110a -4.7401 114a -0.1699 1.35

11 singlet∆E (eV): 4.11Osc. strength : 3.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -4.7401 115a 0.1946 3.86
110a -4.7401 116a 0.4287 1.49
110a -4.7401 118a 0.5641 1.69
111a -4.7373 113a -0.2784 1.3
111a -4.7373 114a -0.1699 1.9
111a -4.7373 115a 0.1946 37.42
111a -4.7373 116a 0.4287 20.98
111a -4.7373 117a 0.4677 3.69
111a -4.7373 118a 0.5641 16.96
111a -4.7373 122a 0.9263 3.55

12 singlet∆E (eV): 4.14Osc. strength : 3.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -4.7662 113a -0.2784 2.22
109a -4.7662 114a -0.1699 5.33
109a -4.7662 115a 0.1946 33.29
109a -4.7662 116a 0.4287 22.84
109a -4.7662 117a 0.4677 20.56
109a -4.7662 118a 0.5641 1.3
109a -4.7662 119a 0.6642 1.34
109a -4.7662 121a 0.8745 8.21

13 singlet∆E (eV): 4.18Osc. strength : 1.95E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -4.7401 115a 0.1946 2.16
110a -4.7401 116a 0.4287 1.71
112a -4.3581 115a 0.1946 3.32
112a -4.3581 116a 0.4287 18.04
112a -4.3581 117a 0.4677 37.06
112a -4.3581 118a 0.5641 19.77
112a -4.3581 119a 0.6642 3.37
112a -4.3581 120a 0.8000 6.96

14 singlet∆E (eV): 4.25Osc. strength : 8.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -5.3181 115a 0.1946 2.33
110a -4.7401 116a 0.4287 4.84
110a -4.7401 118a 0.5641 4.16
110a -4.7401 122a 0.9263 1.39
112a -4.3581 115a 0.1946 11.68
112a -4.3581 116a 0.4287 1.9
112a -4.3581 117a 0.4677 19.88
112a -4.3581 118a 0.5641 35.56
112a -4.3581 120a 0.8000 2.69
112a -4.3581 121a 0.8745 3.67

15 singlet∆E (eV): 4.31Osc. strength : 2.77E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -4.7662 119a 0.6642 2.6
109a -4.7662 120a 0.8000 4.91
109a -4.7662 123a 1.0296 1.11
110a -4.7401 116a 0.4287 1.72
110a -4.7401 119a 0.6642 1.74
110a -4.7401 120a 0.8000 1.29
110a -4.7401 125a 1.1457 2.49
112a -4.3581 117a 0.4677 9.23
112a -4.3581 118a 0.5641 3.13
112a -4.3581 119a 0.6642 36.17

16 singlet∆E (eV): 4.32Osc. strength : 3.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -4.7662 113a -0.2784 1.23
109a -4.7662 119a 0.6642 16.35
109a -4.7662 120a 0.8000 39.06
109a -4.7662 123a 1.0296 13.56
109a -4.7662 125a 1.1457 9.3
112a -4.3581 117a 0.4677 1.07
112a -4.3581 119a 0.6642 4.31
112a -4.3581 120a 0.8000 3.75

17 singlet∆E (eV): 4.39Osc. strength : 8.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -4.7401 115a 0.1946 32.2
110a -4.7401 116a 0.4287 5.01
110a -4.7401 117a 0.4677 4.42
111a -4.7373 115a 0.1946 2.91
112a -4.3581 116a 0.4287 16.67
112a -4.3581 117a 0.4677 13.27
112a -4.3581 120a 0.8000 5.66
112a -4.3581 121a 0.8745 4.96
112a -4.3581 123a 1.0296 1.54
112a -4.3581 124a 1.1014 1.22

18 singlet∆E (eV): 4.41Osc. strength : 1.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -4.7401 118a 0.5641 1.26
110a -4.7401 120a 0.8000 1.84
110a -4.7401 125a 1.1457 1.97
111a -4.7373 114a -0.1699 7.66
111a -4.7373 116a 0.4287 6.04
111a -4.7373 117a 0.4677 3.88
111a -4.7373 118a 0.5641 11.35
111a -4.7373 119a 0.6642 3.16
111a -4.7373 120a 0.8000 24.55
111a -4.7373 122a 0.9263 3.09

19 singlet∆E (eV): 4.42Osc. strength : 4.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -5.4879 113a -0.2784 2.94
108a -5.3181 113a -0.2784 90.69
112a -4.3581 113a -0.2784 1.89

20 singlet∆E (eV): 4.44Osc. strength : 3.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -5.4879 113a -0.2784 1.11
108a -5.3181 113a -0.2784 1.47
108a -5.3181 115a 0.1946 2.81
108a -5.3181 117a 0.4677 1.11
110a -4.7401 115a 0.1946 17.85
110a -4.7401 116a 0.4287 14.14
110a -4.7401 118a 0.5641 1.58
110a -4.7401 121a 0.8745 1.5
111a -4.7373 115a 0.1946 2.22
112a -4.3581 116a 0.4287 1.77

21 singlet∆E (eV): 4.48Osc. strength : 1.00E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -5.4879 113a -0.2784 1.28
108a -5.3181 114a -0.1699 4.33
108a -5.3181 116a 0.4287 1.03
110a -4.7401 115a 0.1946 8.39
110a -4.7401 117a 0.4677 1.38
110a -4.7401 121a 0.8745 4.38
110a -4.7401 122a 0.9263 1.62
112a -4.3581 119a 0.6642 19.16
112a -4.3581 120a 0.8000 23.58
112a -4.3581 121a 0.8745 5.28

22 singlet∆E (eV): 4.50Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -5.4879 113a -0.2784 36.59
108a -5.3181 113a -0.2784 1.23
108a -5.3181 114a -0.1699 46.83
110a -4.7401 113a -0.2784 1.05
112a -4.3581 114a -0.1699 1.13
112a -4.3581 119a 0.6642 3.28
112a -4.3581 120a 0.8000 2.27
112a -4.3581 125a 1.1457 1.33

23 singlet∆E (eV): 4.52Osc. strength : 8.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -5.4879 113a -0.2784 53.89
107a -5.4879 114a -0.1699 1.49
108a -5.3181 113a -0.2784 2.47
108a -5.3181 114a -0.1699 33.76
110a -4.7401 113a -0.2784 1.14

24 singlet∆E (eV): 4.56Osc. strength : 2.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -4.7401 115a 0.1946 4.17
110a -4.7401 118a 0.5641 1.6
110a -4.7401 122a 0.9263 1.72
111a -4.7373 115a 0.1946 44.78
111a -4.7373 116a 0.4287 11.74
111a -4.7373 117a 0.4677 1.88
111a -4.7373 118a 0.5641 9.48
111a -4.7373 121a 0.8745 1.16
111a -4.7373 122a 0.9263 14.07
111a -4.7373 124a 1.1014 1.59

25 singlet∆E (eV): 4.57Osc. strength : 3.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -5.4879 114a -0.1699 1.81
108a -5.3181 114a -0.1699 1.24
109a -4.7662 115a 0.1946 2.43
109a -4.7662 117a 0.4677 1.19
110a -4.7401 116a 0.4287 3.24
110a -4.7401 117a 0.4677 15.86
110a -4.7401 121a 0.8745 1.17
111a -4.7373 117a 0.4677 1.44
112a -4.3581 118a 0.5641 4.34
112a -4.3581 119a 0.6642 14.56

26 singlet∆E (eV): 4.58Osc. strength : 9.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -5.4879 114a -0.1699 2.72
108a -5.3181 114a -0.1699 3.71
109a -4.7662 115a 0.1946 3.94
109a -4.7662 116a 0.4287 2.14
109a -4.7662 121a 0.8745 1.66
110a -4.7401 115a 0.1946 1.41
110a -4.7401 116a 0.4287 14.16
110a -4.7401 117a 0.4677 7.34
110a -4.7401 118a 0.5641 6.28
110a -4.7401 119a 0.6642 2.51

27 singlet∆E (eV): 4.59Osc. strength : 2.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -4.7662 115a 0.1946 48.3
109a -4.7662 116a 0.4287 5.66
109a -4.7662 117a 0.4677 8.16
109a -4.7662 118a 0.5641 1.43
109a -4.7662 119a 0.6642 1.04
109a -4.7662 121a 0.8745 16.81
109a -4.7662 126a 1.2192 1.71
109a -4.7662 127a 1.2699 1.29
110a -4.7401 116a 0.4287 1.48
110a -4.7401 120a 0.8000 1

28 singlet∆E (eV): 4.60Osc. strength : 4.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -5.4879 114a -0.1699 84.86
110a -4.7401 114a -0.1699 2.12
110a -4.7401 116a 0.4287 1.45

29 singlet∆E (eV): 4.65Osc. strength : 3.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -5.3181 114a -0.1699 3.43
110a -4.7401 116a 0.4287 4.35
110a -4.7401 117a 0.4677 10
110a -4.7401 119a 0.6642 8.01
110a -4.7401 120a 0.8000 12.71
110a -4.7401 124a 1.1014 1.79
110a -4.7401 130a 1.5377 1.1
112a -4.3581 119a 0.6642 1.16
112a -4.3581 122a 0.9263 2.09
112a -4.3581 123a 1.0296 7.43

30 singlet∆E (eV): 4.66Osc. strength : 4.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -5.8362 113a -0.2784 1.07
108a -5.3181 116a 0.4287 1.13
110a -4.7401 116a 0.4287 5.44
110a -4.7401 118a 0.5641 9.94
110a -4.7401 119a 0.6642 5.98
110a -4.7401 121a 0.8745 1.02
110a -4.7401 128a 1.3953 1.21
112a -4.3581 119a 0.6642 3.25
112a -4.3581 123a 1.0296 3.45
112a -4.3581 124a 1.1014 36.21

31 singlet∆E (eV): 4.68Osc. strength : 7.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -5.3181 115a 0.1946 1.16
110a -4.7401 116a 0.4287 17.92
110a -4.7401 117a 0.4677 5.78
110a -4.7401 118a 0.5641 7.11
110a -4.7401 119a 0.6642 2.41
110a -4.7401 120a 0.8000 1.04
110a -4.7401 121a 0.8745 2.4
110a -4.7401 122a 0.9263 1.86
111a -4.7373 116a 0.4287 2.11
112a -4.3581 115a 0.1946 1.37

32 singlet∆E (eV): 4.73Osc. strength : 2.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -5.8362 113a -0.2784 2.11
109a -4.7662 116a 0.4287 37.41
109a -4.7662 117a 0.4677 37.92
109a -4.7662 118a 0.5641 3.11
109a -4.7662 119a 0.6642 5.07
109a -4.7662 120a 0.8000 1.59
109a -4.7662 123a 1.0296 1.88
112a -4.3581 125a 1.1457 1.72

33 singlet∆E (eV): 4.73Osc. strength : 6.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -5.8362 113a -0.2784 1.91
110a -4.7401 116a 0.4287 1.78
110a -4.7401 118a 0.5641 2.96
110a -4.7401 125a 1.1457 1.8
111a -4.7373 116a 0.4287 27.51
111a -4.7373 117a 0.4677 9.51
111a -4.7373 118a 0.5641 13.74
111a -4.7373 119a 0.6642 4.43
111a -4.7373 120a 0.8000 6.56
111a -4.7373 121a 0.8745 1.48

34 singlet∆E (eV): 4.75Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0228 114a -0.1699 1.19
105a -5.8820 113a -0.2784 6.12
106a -5.8362 113a -0.2784 49.53
109a -4.7662 117a 0.4677 1.14
111a -4.7373 116a 0.4287 11.13
111a -4.7373 117a 0.4677 17.98
111a -4.7373 118a 0.5641 1.54

35 singlet∆E (eV): 4.75Osc. strength : 6.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -5.8820 113a -0.2784 3.01
106a -5.8362 113a -0.2784 24.96
109a -4.7662 116a 0.4287 1.07
110a -4.7401 116a 0.4287 1.59
110a -4.7401 117a 0.4677 2.01
111a -4.7373 116a 0.4287 8.37
111a -4.7373 117a 0.4677 45.28
111a -4.7373 121a 0.8745 1.34
111a -4.7373 124a 1.1014 1.31
111a -4.7373 126a 1.2192 1.37

36 singlet∆E (eV): 4.77Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -5.8362 113a -0.2784 1.26
110a -4.7401 115a 0.1946 3.28
110a -4.7401 117a 0.4677 34.01
110a -4.7401 118a 0.5641 3.63
110a -4.7401 119a 0.6642 3.07
110a -4.7401 121a 0.8745 1.05
110a -4.7401 122a 0.9263 1.31
110a -4.7401 124a 1.1014 1.65
111a -4.7373 118a 0.5641 1.57
112a -4.3581 121a 0.8745 6.07

37 singlet∆E (eV): 4.80Osc. strength : 7.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -5.8362 114a -0.1699 4.99
107a -5.4879 116a 0.4287 1.03
108a -5.3181 115a 0.1946 8.51
110a -4.7401 116a 0.4287 2.03
110a -4.7401 118a 0.5641 24.62
110a -4.7401 127a 1.2699 1.69
112a -4.3581 118a 0.5641 1.01
112a -4.3581 122a 0.9263 1.45
112a -4.3581 123a 1.0296 4.65
112a -4.3581 124a 1.1014 23.11

38 singlet∆E (eV): 4.82Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -5.8362 114a -0.1699 4.81
108a -5.3181 115a 0.1946 1.66
108a -5.3181 116a 0.4287 1.25
108a -5.3181 120a 0.8000 1.53
110a -4.7401 119a 0.6642 15.62
110a -4.7401 120a 0.8000 7
110a -4.7401 121a 0.8745 3.11
110a -4.7401 124a 1.1014 1.57
112a -4.3581 122a 0.9263 6.17
112a -4.3581 123a 1.0296 8.35

39 singlet∆E (eV): 4.83Osc. strength : 5.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -5.4879 115a 0.1946 2.44
108a -5.3181 115a 0.1946 7.42
108a -5.3181 116a 0.4287 2.62
109a -4.7662 115a 0.1946 1.52
109a -4.7662 116a 0.4287 9.22
109a -4.7662 118a 0.5641 1.67
109a -4.7662 119a 0.6642 2.64
109a -4.7662 121a 0.8745 11.5
109a -4.7662 123a 1.0296 1.43
109a -4.7662 127a 1.2699 1.37

40 singlet∆E (eV): 4.84Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -5.8362 114a -0.1699 5.88
108a -5.3181 115a 0.1946 3.83
109a -4.7662 115a 0.1946 3.59
109a -4.7662 116a 0.4287 6.9
109a -4.7662 117a 0.4677 9.38
109a -4.7662 119a 0.6642 2.52
109a -4.7662 121a 0.8745 20.87
109a -4.7662 123a 1.0296 1.76
109a -4.7662 125a 1.1457 1.23
109a -4.7662 126a 1.2192 2.57

41 singlet∆E (eV): 4.85Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -5.8820 113a -0.2784 1.81
106a -5.8362 114a -0.1699 20.81
107a -5.4879 115a 0.1946 1.78
110a -4.7401 119a 0.6642 1.55
110a -4.7401 120a 0.8000 2.26
110a -4.7401 122a 0.9263 2.15
110a -4.7401 125a 1.1457 1.01
111a -4.7373 115a 0.1946 1.14
111a -4.7373 118a 0.5641 6.87
111a -4.7373 119a 0.6642 9.39

42 singlet∆E (eV): 4.85Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -5.8362 114a -0.1699 24.03
108a -5.3181 115a 0.1946 4.56
109a -4.7662 117a 0.4677 3.09
109a -4.7662 118a 0.5641 1.05
109a -4.7662 121a 0.8745 2.46
110a -4.7401 118a 0.5641 5.87
110a -4.7401 119a 0.6642 2.6
110a -4.7401 122a 0.9263 1.6
110a -4.7401 124a 1.1014 1.01
111a -4.7373 115a 0.1946 1.2

43 singlet∆E (eV): 4.86Osc. strength : 6.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -5.4879 116a 0.4287 3.72
108a -5.3181 115a 0.1946 31.37
108a -5.3181 117a 0.4677 4.24
110a -4.7401 116a 0.4287 3.07
110a -4.7401 118a 0.5641 2.66
110a -4.7401 120a 0.8000 2.72
110a -4.7401 121a 0.8745 2.98
111a -4.7373 118a 0.5641 1.37
112a -4.3581 121a 0.8745 9.59
112a -4.3581 124a 1.1014 1.34

44 singlet∆E (eV): 4.88Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -5.8362 114a -0.1699 3.29
109a -4.7662 117a 0.4677 5.22
109a -4.7662 118a 0.5641 59.81
109a -4.7662 119a 0.6642 7.78
109a -4.7662 120a 0.8000 1.47
109a -4.7662 122a 0.9263 1.58
109a -4.7662 124a 1.1014 6.16
109a -4.7662 126a 1.2192 1.04
112a -4.3581 123a 1.0296 1.68
112a -4.3581 126a 1.2192 1.33

45 singlet∆E (eV): 4.89Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -5.8820 113a -0.2784 3.47
105a -5.8820 114a -0.1699 1.25
106a -5.8362 114a -0.1699 14.26
107a -5.4879 115a 0.1946 12.27
107a -5.4879 117a 0.4677 2.38
108a -5.3181 116a 0.4287 3.18
109a -4.7662 118a 0.5641 1.57
110a -4.7401 117a 0.4677 1.08
110a -4.7401 119a 0.6642 5.13
110a -4.7401 121a 0.8745 1.54

46 singlet∆E (eV): 4.90Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0228 114a -0.1699 1.21
103a -6.0971 113a -0.2784 1.75
105a -5.8820 113a -0.2784 64
106a -5.8362 113a -0.2784 8.94
106a -5.8362 114a -0.1699 3.99
107a -5.4879 115a 0.1946 1.4
110a -4.7401 119a 0.6642 2.52
112a -4.3581 121a 0.8745 1.22
112a -4.3581 125a 1.1457 3.86

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.0971 113a -0.2784 1.55
105a -5.8820 113a -0.2784 5.58
106a -5.8362 113a -0.2784 2.86
106a -5.8362 114a -0.1699 2.79
107a -5.4879 115a 0.1946 6.14
108a -5.3181 116a 0.4287 1.22
108a -5.3181 118a 0.5641 1.06
108a -5.3181 120a 0.8000 1.11
110a -4.7401 118a 0.5641 1.04
110a -4.7401 121a 0.8745 1.01

48 singlet∆E (eV): 4.94Osc. strength : 5.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -5.4879 115a 0.1946 26.31
107a -5.4879 116a 0.4287 1.61
107a -5.4879 117a 0.4677 1.89
108a -5.3181 115a 0.1946 8.06
108a -5.3181 116a 0.4287 7.02
110a -4.7401 118a 0.5641 2.3
110a -4.7401 119a 0.6642 3.21
110a -4.7401 121a 0.8745 2.47
112a -4.3581 121a 0.8745 1.54
112a -4.3581 124a 1.1014 1.73

49 singlet∆E (eV): 4.96Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -5.3181 115a 0.1946 1.13
108a -5.3181 118a 0.5641 1.13
108a -5.3181 120a 0.8000 1.03
109a -4.7662 118a 0.5641 1.18
110a -4.7401 118a 0.5641 1.27
110a -4.7401 119a 0.6642 15.31
110a -4.7401 120a 0.8000 16.78
110a -4.7401 122a 0.9263 7.06
110a -4.7401 123a 1.0296 9.48
110a -4.7401 125a 1.1457 1.77

50 singlet∆E (eV): 4.98Osc. strength : 8.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0228 114a -0.1699 1.32
101a -6.3109 113a -0.2784 2.93
104a -5.9684 113a -0.2784 80.01
106a -5.8362 114a -0.1699 2.72
111a -4.7373 119a 0.6642 1.18

51 singlet∆E (eV): 4.98Osc. strength : 3.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -5.9684 113a -0.2784 5.73
105a -5.8820 114a -0.1699 3.94
109a -4.7662 118a 0.5641 3.67
109a -4.7662 119a 0.6642 7.35
109a -4.7662 120a 0.8000 1.08
109a -4.7662 122a 0.9263 1.47
109a -4.7662 124a 1.1014 8.21
109a -4.7662 125a 1.1457 1.47
109a -4.7662 126a 1.2192 5.38
109a -4.7662 127a 1.2699 11.25

52 singlet∆E (eV): 4.99Osc. strength : 8.22E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -4.7662 118a 0.5641 2.83
109a -4.7662 119a 0.6642 7.59
109a -4.7662 122a 0.9263 1.42
109a -4.7662 124a 1.1014 3.27
109a -4.7662 126a 1.2192 2.58
109a -4.7662 127a 1.2699 5.53
109a -4.7662 128a 1.3953 1.79
109a -4.7662 129a 1.4531 1.92
109a -4.7662 130a 1.5377 1.1
110a -4.7401 119a 0.6642 2.52

53 singlet∆E (eV): 5.00Osc. strength : 3.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -5.8820 114a -0.1699 78.26
106a -5.8362 114a -0.1699 3.19
111a -4.7373 119a 0.6642 1.93
112a -4.3581 126a 1.2192 1.44
112a -4.3581 129a 1.4531 1.12

54 singlet∆E (eV): 5.02Osc. strength : 7.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -5.9684 114a -0.1699 11.52
108a -5.3181 118a 0.5641 1.43
108a -5.3181 120a 0.8000 1.76
110a -4.7401 119a 0.6642 6.55
110a -4.7401 120a 0.8000 16.88
110a -4.7401 121a 0.8745 6.12
110a -4.7401 122a 0.9263 10.12
110a -4.7401 123a 1.0296 3.7
110a -4.7401 125a 1.1457 4.53
110a -4.7401 127a 1.2699 1.83

55 singlet∆E (eV): 5.02Osc. strength : 6.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.0971 113a -0.2784 2.36
104a -5.9684 114a -0.1699 4.52
105a -5.8820 114a -0.1699 4.55
107a -5.4879 115a 0.1946 1.74
108a -5.3181 117a 0.4677 1.11
110a -4.7401 118a 0.5641 1.07
110a -4.7401 121a 0.8745 13.35
110a -4.7401 122a 0.9263 1.19
110a -4.7401 125a 1.1457 2.51
111a -4.7373 119a 0.6642 1.65

56 singlet∆E (eV): 5.05Osc. strength : 4.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.0971 113a -0.2784 5.5
104a -5.9684 114a -0.1699 5.13
107a -5.4879 115a 0.1946 2.18
108a -5.3181 116a 0.4287 1.15
108a -5.3181 119a 0.6642 1.49
108a -5.3181 120a 0.8000 2.91
109a -4.7662 118a 0.5641 5.34
109a -4.7662 119a 0.6642 8.71
109a -4.7662 120a 0.8000 1.58
109a -4.7662 122a 0.9263 2.05

57 singlet∆E (eV): 5.05Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.0971 113a -0.2784 5.65
104a -5.9684 114a -0.1699 15.24
109a -4.7662 118a 0.5641 4.3
109a -4.7662 119a 0.6642 12.66
109a -4.7662 120a 0.8000 2.19
109a -4.7662 122a 0.9263 2.27
109a -4.7662 123a 1.0296 4.16
109a -4.7662 126a 1.2192 6.5
109a -4.7662 129a 1.4531 4.37
110a -4.7401 119a 0.6642 2.44

58 singlet∆E (eV): 5.07Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -5.9684 113a -0.2784 1.46
104a -5.9684 114a -0.1699 7.28
108a -5.3181 120a 0.8000 1.14
109a -4.7662 119a 0.6642 1.77
109a -4.7662 123a 1.0296 1.18
109a -4.7662 126a 1.2192 2.21
110a -4.7401 119a 0.6642 1.1
110a -4.7401 125a 1.1457 4
111a -4.7373 119a 0.6642 1.45
111a -4.7373 120a 0.8000 2.19

59 singlet∆E (eV): 5.07Osc. strength : 5.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.0971 113a -0.2784 1.39
103a -6.0971 114a -0.1699 2.25
104a -5.9684 114a -0.1699 36.75
105a -5.8820 114a -0.1699 1.86
108a -5.3181 116a 0.4287 2.07
108a -5.3181 120a 0.8000 2.16
109a -4.7662 119a 0.6642 1.49
110a -4.7401 120a 0.8000 2.32
110a -4.7401 123a 1.0296 6.42
110a -4.7401 125a 1.1457 4.58

60 singlet∆E (eV): 5.08Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0228 114a -0.1699 3.33
100a -6.6266 113a -0.2784 3.22
100a -6.6266 114a -0.1699 1.06
103a -6.0971 113a -0.2784 59.37
104a -5.9684 114a -0.1699 5.27
105a -5.8820 113a -0.2784 4.46
110a -4.7401 123a 1.0296 1.01
110a -4.7401 125a 1.1457 3.9
112a -4.3581 128a 1.3953 1.58

61 singlet∆E (eV): 5.12Osc. strength : 3.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -5.8362 115a 0.1946 5.59
107a -5.4879 116a 0.4287 1.46
108a -5.3181 115a 0.1946 1.36
108a -5.3181 116a 0.4287 1.86
108a -5.3181 117a 0.4677 12.94
108a -5.3181 118a 0.5641 6.13
108a -5.3181 119a 0.6642 2.12
108a -5.3181 122a 0.9263 1.35
110a -4.7401 122a 0.9263 6.39
110a -4.7401 123a 1.0296 12.94

62 singlet∆E (eV): 5.14Osc. strength : 1.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -5.8820 115a 0.1946 1.48
107a -5.4879 115a 0.1946 7.29
107a -5.4879 116a 0.4287 1.32
108a -5.3181 116a 0.4287 13.5
110a -4.7401 122a 0.9263 5.9
110a -4.7401 124a 1.1014 1.81
110a -4.7401 125a 1.1457 1.51
110a -4.7401 129a 1.4531 1.26
111a -4.7373 117a 0.4677 1.72
111a -4.7373 119a 0.6642 1.9

63 singlet∆E (eV): 5.15Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -5.8362 115a 0.1946 1.32
107a -5.4879 115a 0.1946 5.21
108a -5.3181 116a 0.4287 5.19
110a -4.7401 118a 0.5641 1.03
110a -4.7401 119a 0.6642 1.11
110a -4.7401 121a 0.8745 6.25
110a -4.7401 122a 0.9263 3.64
110a -4.7401 124a 1.1014 1.45
110a -4.7401 125a 1.1457 1.55
111a -4.7373 117a 0.4677 2.48

64 singlet∆E (eV): 5.17Osc. strength : 9.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.0971 114a -0.1699 2.8
107a -5.4879 116a 0.4287 1.93
107a -5.4879 120a 0.8000 1.25
109a -4.7662 119a 0.6642 1.5
109a -4.7662 120a 0.8000 5.02
109a -4.7662 123a 1.0296 8.44
110a -4.7401 123a 1.0296 3.12
110a -4.7401 124a 1.1014 16.66
110a -4.7401 125a 1.1457 3.49
110a -4.7401 126a 1.2192 3.53

65 singlet∆E (eV): 5.17Osc. strength : 2.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -5.8820 115a 0.1946 1.51
106a -5.8362 115a 0.1946 6.36
107a -5.4879 116a 0.4287 17.17
107a -5.4879 120a 0.8000 1.37
108a -5.3181 115a 0.1946 6.79
108a -5.3181 116a 0.4287 9.18
108a -5.3181 117a 0.4677 4.28
108a -5.3181 118a 0.5641 1.78
108a -5.3181 123a 1.0296 1.55
109a -4.7662 120a 0.8000 2.57

66 singlet∆E (eV): 5.19Osc. strength : 8.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -5.8362 115a 0.1946 6.44
106a -5.8362 118a 0.5641 1.06
107a -5.4879 115a 0.1946 1.99
107a -5.4879 116a 0.4287 4.18
108a -5.3181 116a 0.4287 13.4
109a -4.7662 119a 0.6642 1.02
109a -4.7662 120a 0.8000 5.33
109a -4.7662 123a 1.0296 9.21
109a -4.7662 127a 1.2699 1.52
110a -4.7401 121a 0.8745 15.41

67 singlet∆E (eV): 5.20Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.3109 113a -0.2784 1.78
101a -6.3109 114a -0.1699 2.29
102a -6.1382 113a -0.2784 40.32
103a -6.0971 114a -0.1699 27.24
104a -5.9684 114a -0.1699 1.76
108a -5.3181 118a 0.5641 2.78

68 singlet∆E (eV): 5.20Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.3109 114a -0.1699 1.49
102a -6.1382 113a -0.2784 12.54
103a -6.0971 114a -0.1699 25.85
107a -5.4879 116a 0.4287 1.15
108a -5.3181 117a 0.4677 1.08
108a -5.3181 118a 0.5641 1.44
109a -4.7662 117a 0.4677 1.22
109a -4.7662 120a 0.8000 6.25
109a -4.7662 122a 0.9263 3.9
109a -4.7662 123a 1.0296 11.84

69 singlet∆E (eV): 5.21Osc. strength : 3.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.3109 114a -0.1699 1.21
102a -6.1382 113a -0.2784 28.23
103a -6.0971 114a -0.1699 21.1
104a -5.9684 114a -0.1699 1.04
106a -5.8362 115a 0.1946 1.15
108a -5.3181 118a 0.5641 1.36
109a -4.7662 120a 0.8000 3.26
109a -4.7662 122a 0.9263 1.34
109a -4.7662 123a 1.0296 8.08
109a -4.7662 127a 1.2699 1.01

70 singlet∆E (eV): 5.21Osc. strength : 2.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -4.7662 123a 1.0296 2.28
110a -4.7401 121a 0.8745 4.51
111a -4.7373 116a 0.4287 1.95
111a -4.7373 119a 0.6642 2.96
111a -4.7373 120a 0.8000 2.32
111a -4.7373 121a 0.8745 43.64
111a -4.7373 123a 1.0296 11.64
111a -4.7373 124a 1.1014 2.39
111a -4.7373 125a 1.1457 4.75
111a -4.7373 126a 1.2192 1.03

71 singlet∆E (eV): 5.23Osc. strength : 2.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.1382 113a -0.2784 6.93
103a -6.0971 114a -0.1699 2.76
105a -5.8820 115a 0.1946 3.61
105a -5.8820 117a 0.4677 1.15
106a -5.8362 115a 0.1946 5.9
106a -5.8362 118a 0.5641 1.22
107a -5.4879 115a 0.1946 1.12
107a -5.4879 116a 0.4287 5
107a -5.4879 117a 0.4677 1.62
107a -5.4879 118a 0.5641 4.73

72 singlet∆E (eV): 5.24Osc. strength : 4.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.1382 113a -0.2784 1.3
102a -6.1382 114a -0.1699 1.22
105a -5.8820 115a 0.1946 1.04
108a -5.3181 116a 0.4287 1.11
108a -5.3181 117a 0.4677 6.68
109a -4.7662 117a 0.4677 1.31
109a -4.7662 118a 0.5641 1.93
109a -4.7662 119a 0.6642 5.8
109a -4.7662 120a 0.8000 2.41
109a -4.7662 121a 0.8745 6.74

73 singlet∆E (eV): 5.24Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -5.8362 115a 0.1946 2.34
107a -5.4879 116a 0.4287 1.75
108a -5.3181 116a 0.4287 3.15
108a -5.3181 117a 0.4677 5.38
108a -5.3181 118a 0.5641 2.08
108a -5.3181 124a 1.1014 1
109a -4.7662 119a 0.6642 1.28
109a -4.7662 121a 0.8745 1.73
109a -4.7662 122a 0.9263 2.63
109a -4.7662 124a 1.1014 4.04

74 singlet∆E (eV): 5.25Osc. strength : 1.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -5.3181 117a 0.4677 1.89
108a -5.3181 118a 0.5641 1.58
109a -4.7662 120a 0.8000 1.02
110a -4.7401 120a 0.8000 2.09
110a -4.7401 122a 0.9263 2.3
110a -4.7401 125a 1.1457 2.95
110a -4.7401 127a 1.2699 1.24
111a -4.7373 117a 0.4677 2.23
111a -4.7373 120a 0.8000 18.45
111a -4.7373 121a 0.8745 4.68

75 singlet∆E (eV): 5.26Osc. strength : 1.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0228 113a -0.2784 1.17
99a -7.0228 114a -0.1699 5.82
100a -6.6266 113a -0.2784 14.05
100a -6.6266 114a -0.1699 1.31
101a -6.3109 113a -0.2784 24.04
101a -6.3109 114a -0.1699 2.99
102a -6.1382 114a -0.1699 6.56
103a -6.0971 113a -0.2784 3.05
104a -5.9684 113a -0.2784 3.73
105a -5.8820 115a 0.1946 1.53

76 singlet∆E (eV): 5.27Osc. strength : 7.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0228 114a -0.1699 2.64
100a -6.6266 113a -0.2784 5.91
101a -6.3109 113a -0.2784 12.64
102a -6.1382 113a -0.2784 1.32
104a -5.9684 113a -0.2784 1.71
105a -5.8820 115a 0.1946 2.16
108a -5.3181 117a 0.4677 10.03
109a -4.7662 121a 0.8745 1.63
109a -4.7662 125a 1.1457 1.27
109a -4.7662 126a 1.2192 1.52

77 singlet∆E (eV): 5.28Osc. strength : 7.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.6266 113a -0.2784 1.49
101a -6.3109 113a -0.2784 3.67
101a -6.3109 114a -0.1699 2.91
102a -6.1382 114a -0.1699 34.07
102a -6.1382 125a 1.1457 1.2
104a -5.9684 120a 0.8000 1.12
107a -5.4879 116a 0.4287 1.25
107a -5.4879 117a 0.4677 2.08
107a -5.4879 118a 0.5641 1.57
108a -5.3181 117a 0.4677 7.92

78 singlet∆E (eV): 5.29Osc. strength : 8.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.1382 114a -0.1699 17.36
107a -5.4879 116a 0.4287 9.96
107a -5.4879 117a 0.4677 9.11
107a -5.4879 118a 0.5641 4.43
108a -5.3181 116a 0.4287 1.65
108a -5.3181 117a 0.4677 10.14
108a -5.3181 118a 0.5641 5.43
108a -5.3181 120a 0.8000 1.71
110a -4.7401 122a 0.9263 1.71
110a -4.7401 124a 1.1014 1.9

79 singlet∆E (eV): 5.29Osc. strength : 2.53E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.1382 114a -0.1699 16.82
110a -4.7401 123a 1.0296 2.45
110a -4.7401 126a 1.2192 1.26
111a -4.7373 118a 0.5641 1.09
111a -4.7373 120a 0.8000 1.15
111a -4.7373 121a 0.8745 9.43
111a -4.7373 123a 1.0296 32.64
111a -4.7373 124a 1.1014 1.87
111a -4.7373 125a 1.1457 1.04
111a -4.7373 126a 1.2192 15.26

80 singlet∆E (eV): 5.30Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -5.8820 115a 0.1946 2.11
106a -5.8362 115a 0.1946 8.65
106a -5.8362 118a 0.5641 1.22
107a -5.4879 115a 0.1946 1.2
107a -5.4879 116a 0.4287 2.09
108a -5.3181 116a 0.4287 1.47
108a -5.3181 117a 0.4677 2.9
109a -4.7662 121a 0.8745 8.14
109a -4.7662 122a 0.9263 21.5
109a -4.7662 123a 1.0296 2.61

81 singlet∆E (eV): 5.31Osc. strength : 5.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.1382 114a -0.1699 1.08
106a -5.8362 115a 0.1946 4.02
107a -5.4879 115a 0.1946 1.62
107a -5.4879 116a 0.4287 1.69
107a -5.4879 117a 0.4677 1.61
107a -5.4879 119a 0.6642 1.35
107a -5.4879 120a 0.8000 2.96
109a -4.7662 121a 0.8745 2.72
109a -4.7662 122a 0.9263 15.39
109a -4.7662 123a 1.0296 1.85

82 singlet∆E (eV): 5.32Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -5.8820 115a 0.1946 6.04
106a -5.8362 115a 0.1946 5.69
107a -5.4879 120a 0.8000 1.42
108a -5.3181 115a 0.1946 1.23
108a -5.3181 116a 0.4287 4.88
108a -5.3181 117a 0.4677 6.83
108a -5.3181 118a 0.5641 4.1
108a -5.3181 120a 0.8000 1.29
109a -4.7662 121a 0.8745 1.54
109a -4.7662 126a 1.2192 1.14

83 singlet∆E (eV): 5.33Osc. strength : 6.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -5.8820 115a 0.1946 12.83
105a -5.8820 117a 0.4677 3.44
107a -5.4879 115a 0.1946 1.05
107a -5.4879 116a 0.4287 6.01
107a -5.4879 117a 0.4677 24.32
107a -5.4879 118a 0.5641 1.36
107a -5.4879 119a 0.6642 1.6
107a -5.4879 120a 0.8000 1.77
108a -5.3181 115a 0.1946 1.44
108a -5.3181 118a 0.5641 13.56

84 singlet∆E (eV): 5.34Osc. strength : 4.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.6266 113a -0.2784 4.61
101a -6.3109 113a -0.2784 10.37
101a -6.3109 114a -0.1699 3.48
102a -6.1382 113a -0.2784 1.01
102a -6.1382 120a 0.8000 1.32
103a -6.0971 113a -0.2784 2.85
105a -5.8820 115a 0.1946 7.32
105a -5.8820 117a 0.4677 1.17
106a -5.8362 115a 0.1946 7.36
107a -5.4879 115a 0.1946 1.17

85 singlet∆E (eV): 5.35Osc. strength : 6.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0228 114a -0.1699 2.73
100a -6.6266 113a -0.2784 13.86
101a -6.3109 113a -0.2784 25.14
101a -6.3109 114a -0.1699 2.36
103a -6.0971 113a -0.2784 4.37
105a -5.8820 115a 0.1946 5.26
106a -5.8362 115a 0.1946 2.94
107a -5.4879 119a 0.6642 1.4
110a -4.7401 123a 1.0296 1.27
110a -4.7401 127a 1.2699 2.53

86 singlet∆E (eV): 5.35Osc. strength : 4.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.6266 113a -0.2784 1.73
101a -6.3109 113a -0.2784 3.38
105a -5.8820 115a 0.1946 1.25
107a -5.4879 115a 0.1946 3.75
107a -5.4879 116a 0.4287 1.33
107a -5.4879 117a 0.4677 9.97
107a -5.4879 119a 0.6642 2.56
107a -5.4879 120a 0.8000 1.78
108a -5.3181 117a 0.4677 1.04
108a -5.3181 118a 0.5641 2.47

87 singlet∆E (eV): 5.36Osc. strength : 9.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -5.8820 115a 0.1946 10.65
105a -5.8820 117a 0.4677 1.92
106a -5.8362 115a 0.1946 4.94
107a -5.4879 115a 0.1946 1.92
107a -5.4879 116a 0.4287 7.52
107a -5.4879 117a 0.4677 19.58
107a -5.4879 118a 0.5641 1.64
107a -5.4879 119a 0.6642 2.35
107a -5.4879 120a 0.8000 1.29
108a -5.3181 121a 0.8745 1.55

88 singlet∆E (eV): 5.37Osc. strength : 3.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.3109 113a -0.2784 1.3
107a -5.4879 120a 0.8000 1.49
108a -5.3181 118a 0.5641 1.47
108a -5.3181 119a 0.6642 2.03
109a -4.7662 121a 0.8745 1.99
109a -4.7662 122a 0.9263 9.07
109a -4.7662 123a 1.0296 2.44
109a -4.7662 124a 1.1014 23.06
109a -4.7662 125a 1.1457 4.48
109a -4.7662 126a 1.2192 1

89 singlet∆E (eV): 5.39Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.3109 114a -0.1699 6.4
102a -6.1382 114a -0.1699 2.62
104a -5.9684 115a 0.1946 3.84
106a -5.8362 115a 0.1946 1.98
107a -5.4879 116a 0.4287 5.59
107a -5.4879 125a 1.1457 1.41
108a -5.3181 118a 0.5641 2.02
108a -5.3181 119a 0.6642 15.77
108a -5.3181 120a 0.8000 9.31
108a -5.3181 123a 1.0296 1.41

90 singlet∆E (eV): 5.39Osc. strength : 1.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.3109 113a -0.2784 1.5
101a -6.3109 114a -0.1699 1.12
102a -6.1382 114a -0.1699 2.52
109a -4.7662 119a 0.6642 1.22
109a -4.7662 120a 0.8000 5.04
109a -4.7662 122a 0.9263 7.76
109a -4.7662 125a 1.1457 37.03
109a -4.7662 126a 1.2192 1.36
109a -4.7662 127a 1.2699 18.09
109a -4.7662 131a 1.6269 1

91 singlet∆E (eV): 5.40Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0228 114a -0.1699 1.62
100a -6.6266 113a -0.2784 4.21
101a -6.3109 113a -0.2784 1.08
101a -6.3109 114a -0.1699 33.14
102a -6.1382 114a -0.1699 3.71
102a -6.1382 120a 0.8000 1.47
103a -6.0971 114a -0.1699 2.52
107a -5.4879 118a 0.5641 3.48
108a -5.3181 120a 0.8000 1.3
108a -5.3181 123a 1.0296 1.45

92 singlet∆E (eV): 5.41Osc. strength : 9.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.3109 114a -0.1699 1.8
103a -6.0971 116a 0.4287 1.91
104a -5.9684 115a 0.1946 39.63
104a -5.9684 116a 0.4287 3.07
104a -5.9684 117a 0.4677 4.77
105a -5.8820 116a 0.4287 5.39
105a -5.8820 120a 0.8000 1.86
107a -5.4879 116a 0.4287 1.46
107a -5.4879 118a 0.5641 2.49
109a -4.7662 125a 1.1457 1.23

93 singlet∆E (eV): 5.42Osc. strength : 5.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.6266 113a -0.2784 1.41
101a -6.3109 114a -0.1699 11.53
102a -6.1382 114a -0.1699 1.04
103a -6.0971 114a -0.1699 1.74
104a -5.9684 115a 0.1946 2.14
106a -5.8362 115a 0.1946 4.67
107a -5.4879 116a 0.4287 1.44
107a -5.4879 118a 0.5641 8.19
107a -5.4879 120a 0.8000 3.39
108a -5.3181 122a 0.9263 2.85

94 singlet∆E (eV): 5.44Osc. strength : 7.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.3109 113a -0.2784 1.44
102a -6.1382 115a 0.1946 3.01
102a -6.1382 120a 0.8000 2.85
102a -6.1382 123a 1.0296 1.3
103a -6.0971 120a 0.8000 1.05
104a -5.9684 115a 0.1946 2.68
105a -5.8820 115a 0.1946 2.78
105a -5.8820 116a 0.4287 1.31
105a -5.8820 119a 0.6642 1.12
105a -5.8820 120a 0.8000 3.07

95 singlet∆E (eV): 5.45Osc. strength : 4.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.3109 113a -0.2784 2.12
102a -6.1382 119a 0.6642 1.26
102a -6.1382 120a 0.8000 3.49
102a -6.1382 123a 1.0296 1.42
103a -6.0971 115a 0.1946 1.26
103a -6.0971 120a 0.8000 1.84
104a -5.9684 120a 0.8000 1.39
105a -5.8820 120a 0.8000 1.51
107a -5.4879 117a 0.4677 1.65
107a -5.4879 118a 0.5641 9.61

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.1382 115a 0.1946 1.29
102a -6.1382 120a 0.8000 1.36
104a -5.9684 115a 0.1946 7.79
104a -5.9684 116a 0.4287 1.91
105a -5.8820 120a 0.8000 1.16
107a -5.4879 118a 0.5641 1.44
107a -5.4879 119a 0.6642 2.43
109a -4.7662 125a 1.1457 1.76
109a -4.7662 127a 1.2699 1.81
110a -4.7401 126a 1.2192 3.39

97 singlet∆E (eV): 5.46Osc. strength : 7.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.3109 114a -0.1699 1.99
102a -6.1382 115a 0.1946 2.03
107a -5.4879 117a 0.4677 3.24
107a -5.4879 118a 0.5641 6.67
107a -5.4879 119a 0.6642 11.38
107a -5.4879 120a 0.8000 2.53
108a -5.3181 116a 0.4287 1.05
108a -5.3181 119a 0.6642 7.15
108a -5.3181 124a 1.1014 1.2
110a -4.7401 128a 1.3953 7.88

98 singlet∆E (eV): 5.47Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -5.9684 115a 0.1946 2.31
105a -5.8820 115a 0.1946 1.3
107a -5.4879 118a 0.5641 2.02
107a -5.4879 120a 0.8000 1.17
110a -4.7401 124a 1.1014 7.02
110a -4.7401 126a 1.2192 8.85
110a -4.7401 127a 1.2699 7.85
110a -4.7401 129a 1.4531 5.29
111a -4.7373 122a 0.9263 1.6
111a -4.7373 123a 1.0296 1.52

99 singlet∆E (eV): 5.48Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -5.9684 115a 0.1946 2.09
107a -5.4879 118a 0.5641 5.62
107a -5.4879 119a 0.6642 2.97
108a -5.3181 118a 0.5641 1.54
108a -5.3181 119a 0.6642 4.25
108a -5.3181 120a 0.8000 1.23
110a -4.7401 126a 1.2192 1.13
110a -4.7401 128a 1.3953 8.64
110a -4.7401 129a 1.4531 2.06
110a -4.7401 130a 1.5377 1.35

100 singlet∆E (eV): 5.49Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.1382 115a 0.1946 1.04
103a -6.0971 115a 0.1946 10.29
103a -6.0971 117a 0.4677 1.19
105a -5.8820 115a 0.1946 2.83
105a -5.8820 116a 0.4287 2.17
106a -5.8362 116a 0.4287 2.64
107a -5.4879 121a 0.8745 1.22
109a -4.7662 126a 1.2192 1.01
109a -4.7662 128a 1.3953 1.55
110a -4.7401 129a 1.4531 14.31

101 singlet∆E (eV): 5.51Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.1382 115a 0.1946 8.71
102a -6.1382 117a 0.4677 1.73
103a -6.0971 115a 0.1946 7.39
105a -5.8820 116a 0.4287 5.78
106a -5.8362 116a 0.4287 5.55
107a -5.4879 118a 0.5641 2.63
108a -5.3181 119a 0.6642 10.62
108a -5.3181 120a 0.8000 9.6
108a -5.3181 121a 0.8745 1.1
109a -4.7662 128a 1.3953 1.92

102 singlet∆E (eV): 5.52Osc. strength : 5.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.1382 115a 0.1946 1.82
103a -6.0971 115a 0.1946 6.28
103a -6.0971 117a 0.4677 1.13
104a -5.9684 116a 0.4287 2.8
106a -5.8362 116a 0.4287 1.49
108a -5.3181 119a 0.6642 1.26
109a -4.7662 124a 1.1014 1.58
109a -4.7662 125a 1.1457 1.12
109a -4.7662 126a 1.2192 6.88
109a -4.7662 127a 1.2699 2.61

103 singlet∆E (eV): 5.53Osc. strength : 4.73E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.3109 114a -0.1699 3.24
102a -6.1382 120a 0.8000 1.17
103a -6.0971 115a 0.1946 3.57
104a -5.9684 115a 0.1946 1.75
104a -5.9684 116a 0.4287 1.9
106a -5.8362 116a 0.4287 1.1
107a -5.4879 117a 0.4677 1.02
107a -5.4879 118a 0.5641 1.52
107a -5.4879 121a 0.8745 1.32
108a -5.3181 118a 0.5641 2.49

104 singlet∆E (eV): 5.54Osc. strength : 3.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.3109 114a -0.1699 3.6
102a -6.1382 114a -0.1699 1.05
102a -6.1382 125a 1.1457 1.15
104a -5.9684 114a -0.1699 1.03
104a -5.9684 115a 0.1946 5.8
104a -5.9684 116a 0.4287 1.82
104a -5.9684 118a 0.5641 3.49
104a -5.9684 119a 0.6642 1.54
104a -5.9684 120a 0.8000 4.4
104a -5.9684 125a 1.1457 3.32

105 singlet∆E (eV): 5.55Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.3109 114a -0.1699 1.92
101a -6.3109 115a 0.1946 1.86
102a -6.1382 115a 0.1946 12.17
102a -6.1382 116a 0.4287 1.73
102a -6.1382 117a 0.4677 2.98
102a -6.1382 119a 0.6642 1.05
102a -6.1382 120a 0.8000 3.1
104a -5.9684 116a 0.4287 5.48
104a -5.9684 125a 1.1457 1.73
105a -5.8820 116a 0.4287 10.32

106 singlet∆E (eV): 5.56Osc. strength : 5.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.3109 114a -0.1699 1.97
102a -6.1382 115a 0.1946 1.7
103a -6.0971 115a 0.1946 1.63
104a -5.9684 116a 0.4287 1.81
104a -5.9684 120a 0.8000 1.98
106a -5.8362 116a 0.4287 6.84
108a -5.3181 120a 0.8000 1.23
108a -5.3181 121a 0.8745 1.04
108a -5.3181 122a 0.9263 2.51
108a -5.3181 123a 1.0296 1.83

107 singlet∆E (eV): 5.58Osc. strength : 7.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.3109 114a -0.1699 3.16
101a -6.3109 125a 1.1457 1.27
102a -6.1382 114a -0.1699 2.02
102a -6.1382 115a 0.1946 5.57
102a -6.1382 116a 0.4287 3.33
102a -6.1382 120a 0.8000 2.5
102a -6.1382 125a 1.1457 2.17
103a -6.0971 115a 0.1946 13.45
103a -6.0971 117a 0.4677 2.52
104a -5.9684 114a -0.1699 1.11

108 singlet∆E (eV): 5.59Osc. strength : 6.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -4.7401 127a 1.2699 1.79
110a -4.7401 130a 1.5377 7.17
111a -4.7373 122a 0.9263 1.26
111a -4.7373 124a 1.1014 1.69
111a -4.7373 125a 1.1457 2
111a -4.7373 126a 1.2192 1.53
111a -4.7373 127a 1.2699 18.42
111a -4.7373 128a 1.3953 2.05
111a -4.7373 129a 1.4531 5.01
111a -4.7373 130a 1.5377 26.15

109 singlet∆E (eV): 5.61Osc. strength : 6.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.1382 115a 0.1946 1.4
104a -5.9684 116a 0.4287 1.04
105a -5.8820 119a 0.6642 1.24
106a -5.8362 115a 0.1946 1.16
107a -5.4879 116a 0.4287 1.23
107a -5.4879 118a 0.5641 1.86
107a -5.4879 119a 0.6642 8.3
107a -5.4879 120a 0.8000 12.46
107a -5.4879 121a 0.8745 2.06
107a -5.4879 122a 0.9263 5.19

110 singlet∆E (eV): 5.62Osc. strength : 4.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.0971 115a 0.1946 2.26
104a -5.9684 115a 0.1946 1.31
105a -5.8820 116a 0.4287 1.85
105a -5.8820 117a 0.4677 2.35
105a -5.8820 118a 0.5641 1.28
107a -5.4879 118a 0.5641 1.39
107a -5.4879 122a 0.9263 2.02
107a -5.4879 127a 1.2699 1.28
108a -5.3181 122a 0.9263 4.62
108a -5.3181 123a 1.0296 7.2

111 singlet∆E (eV): 5.63Osc. strength : 6.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.3109 115a 0.1946 1.76
103a -6.0971 115a 0.1946 4.39
104a -5.9684 116a 0.4287 1.1
105a -5.8820 117a 0.4677 2.08
106a -5.8362 116a 0.4287 1.63
107a -5.4879 120a 0.8000 1.2
108a -5.3181 119a 0.6642 1.26
108a -5.3181 120a 0.8000 1.09
108a -5.3181 122a 0.9263 14.24
109a -4.7662 126a 1.2192 3.25

112 singlet∆E (eV): 5.63Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.3109 115a 0.1946 3.19
102a -6.1382 115a 0.1946 1.36
102a -6.1382 120a 0.8000 1.03
103a -6.0971 115a 0.1946 1.46
104a -5.9684 115a 0.1946 2.95
104a -5.9684 116a 0.4287 6.47
105a -5.8820 115a 0.1946 1.14
105a -5.8820 116a 0.4287 4.27
105a -5.8820 117a 0.4677 4.67
105a -5.8820 118a 0.5641 3.4

113 singlet∆E (eV): 5.64Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -5.8820 115a 0.1946 1.64
105a -5.8820 117a 0.4677 2.28
107a -5.4879 117a 0.4677 1.34
107a -5.4879 118a 0.5641 2.5
107a -5.4879 119a 0.6642 14.1
108a -5.3181 119a 0.6642 1.22
108a -5.3181 121a 0.8745 5.43
108a -5.3181 122a 0.9263 11.45
108a -5.3181 123a 1.0296 2.13
108a -5.3181 124a 1.1014 6.63

114 singlet∆E (eV): 5.65Osc. strength : 6.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.3109 115a 0.1946 4.73
101a -6.3109 116a 0.4287 1.53
102a -6.1382 115a 0.1946 3.7
102a -6.1382 116a 0.4287 2.49
103a -6.0971 116a 0.4287 1.06
103a -6.0971 120a 0.8000 1.93
104a -5.9684 125a 1.1457 1.43
105a -5.8820 115a 0.1946 1.38
105a -5.8820 116a 0.4287 5.24
105a -5.8820 117a 0.4677 3.3

115 singlet∆E (eV): 5.66Osc. strength : 3.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -5.8362 117a 0.4677 3.45
107a -5.4879 118a 0.5641 1.75
107a -5.4879 119a 0.6642 3.9
107a -5.4879 120a 0.8000 3.16
107a -5.4879 121a 0.8745 1.66
107a -5.4879 122a 0.9263 1.66
107a -5.4879 123a 1.0296 2.24
107a -5.4879 124a 1.1014 1.45
108a -5.3181 121a 0.8745 4.07
108a -5.3181 122a 0.9263 5.84

116 singlet∆E (eV): 5.67Osc. strength : 1.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.3109 115a 0.1946 1.33
102a -6.1382 115a 0.1946 1.76
106a -5.8362 117a 0.4677 1.2
106a -5.8362 118a 0.5641 1.28
107a -5.4879 118a 0.5641 3.1
107a -5.4879 119a 0.6642 4.2
107a -5.4879 120a 0.8000 6.73
107a -5.4879 123a 1.0296 3.76
108a -5.3181 121a 0.8745 16.94
108a -5.3181 122a 0.9263 2.82

117 singlet∆E (eV): 5.68Osc. strength : 2.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -4.7662 129a 1.4531 1.31
109a -4.7662 130a 1.5377 1.14
110a -4.7401 129a 1.4531 5.18
111a -4.7373 121a 0.8745 1.94
111a -4.7373 123a 1.0296 1.22
111a -4.7373 125a 1.1457 2.45
111a -4.7373 126a 1.2192 1.75
111a -4.7373 127a 1.2699 2.19
111a -4.7373 129a 1.4531 45.96
111a -4.7373 130a 1.5377 2.69

118 singlet∆E (eV): 5.70Osc. strength : 4.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.3109 116a 0.4287 1.05
101a -6.3109 119a 0.6642 1.15
101a -6.3109 120a 0.8000 3
101a -6.3109 127a 1.2699 1.05
102a -6.1382 120a 0.8000 1.18
103a -6.0971 120a 0.8000 1.34
104a -5.9684 116a 0.4287 1.19
104a -5.9684 127a 1.2699 1.17
105a -5.8820 115a 0.1946 1.47
105a -5.8820 117a 0.4677 5.12

119 singlet∆E (eV): 5.70Osc. strength : 4.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.3109 115a 0.1946 6.3
102a -6.1382 116a 0.4287 1.15
104a -5.9684 116a 0.4287 4.61
106a -5.8362 115a 0.1946 1.15
106a -5.8362 118a 0.5641 1.46
107a -5.4879 118a 0.5641 1.06
107a -5.4879 121a 0.8745 5.73
108a -5.3181 121a 0.8745 19.8
108a -5.3181 123a 1.0296 10.88
109a -4.7662 130a 1.5377 2.27

120 singlet∆E (eV): 5.71Osc. strength : 2.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.6266 115a 0.1946 1.09
102a -6.1382 115a 0.1946 3
103a -6.0971 115a 0.1946 1.15
105a -5.8820 116a 0.4287 1.17
105a -5.8820 118a 0.5641 1.41
106a -5.8362 115a 0.1946 6.36
106a -5.8362 117a 0.4677 4.83
106a -5.8362 118a 0.5641 40.22
106a -5.8362 119a 0.6642 2.38
106a -5.8362 126a 1.2192 1.01

121 singlet∆E (eV): 5.72Osc. strength : 7.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.6266 114a -0.1699 1.82
105a -5.8820 115a 0.1946 1.36
105a -5.8820 117a 0.4677 2.04
107a -5.4879 121a 0.8745 1.33
108a -5.3181 122a 0.9263 2.01
108a -5.3181 124a 1.1014 2.74
108a -5.3181 128a 1.3953 1.14
109a -4.7662 130a 1.5377 13
109a -4.7662 132a 1.7104 1.65
110a -4.7401 126a 1.2192 2.33

122 singlet∆E (eV): 5.73Osc. strength : 5.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.6266 115a 0.1946 1.04
101a -6.3109 115a 0.1946 1.7
102a -6.1382 115a 0.1946 2.93
102a -6.1382 116a 0.4287 2.24
105a -5.8820 115a 0.1946 6.3
105a -5.8820 116a 0.4287 11.91
105a -5.8820 117a 0.4677 15.01
105a -5.8820 119a 0.6642 1.91
105a -5.8820 124a 1.1014 1.1
107a -5.4879 121a 0.8745 2.2

123 singlet∆E (eV): 5.74Osc. strength : 2.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.6266 114a -0.1699 1.36
101a -6.3109 115a 0.1946 5.54
101a -6.3109 120a 0.8000 1
104a -5.9684 116a 0.4287 1.96
104a -5.9684 120a 0.8000 1.06
106a -5.8362 119a 0.6642 4.4
107a -5.4879 121a 0.8745 1.77
107a -5.4879 122a 0.9263 1.63
108a -5.3181 122a 0.9263 3.37
108a -5.3181 123a 1.0296 2.09

124 singlet∆E (eV): 5.75Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.6266 114a -0.1699 2.4
101a -6.3109 115a 0.1946 5.98
102a -6.1382 115a 0.1946 4.08
102a -6.1382 116a 0.4287 1.11
102a -6.1382 120a 0.8000 1.07
103a -6.0971 115a 0.1946 3.18
104a -5.9684 116a 0.4287 1.64
105a -5.8820 116a 0.4287 3.15
105a -5.8820 119a 0.6642 1.01
105a -5.8820 120a 0.8000 1.02

125 singlet∆E (eV): 5.76Osc. strength : 2.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.1382 116a 0.4287 1.09
103a -6.0971 115a 0.1946 2.42
103a -6.0971 116a 0.4287 3.7
103a -6.0971 120a 0.8000 1.29
104a -5.9684 116a 0.4287 4.26
104a -5.9684 117a 0.4677 1.12
105a -5.8820 116a 0.4287 2.89
106a -5.8362 118a 0.5641 1.63
107a -5.4879 120a 0.8000 3.41
107a -5.4879 121a 0.8745 3.25

126 singlet∆E (eV): 5.76Osc. strength : 6.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.6266 114a -0.1699 3.75
101a -6.3109 115a 0.1946 3.05
102a -6.1382 116a 0.4287 1.41
103a -6.0971 115a 0.1946 1.91
103a -6.0971 120a 0.8000 1.44
105a -5.8820 116a 0.4287 4.55
105a -5.8820 117a 0.4677 1.12
106a -5.8362 117a 0.4677 3
107a -5.4879 121a 0.8745 4.48
107a -5.4879 128a 1.3953 1.21

127 singlet∆E (eV): 5.76Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0228 113a -0.2784 1.91
100a -6.6266 113a -0.2784 1.84
100a -6.6266 114a -0.1699 7.22
102a -6.1382 120a 0.8000 3.03
102a -6.1382 125a 1.1457 1.78
103a -6.0971 115a 0.1946 4.25
103a -6.0971 125a 1.1457 1.26
104a -5.9684 119a 0.6642 1.55
104a -5.9684 120a 0.8000 1.93
105a -5.8820 115a 0.1946 3.32

128 singlet∆E (eV): 5.78Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -5.8820 117a 0.4677 2.44
105a -5.8820 119a 0.6642 1.38
106a -5.8362 117a 0.4677 1.37
106a -5.8362 118a 0.5641 7.02
107a -5.4879 120a 0.8000 1.48
107a -5.4879 121a 0.8745 1.59
107a -5.4879 123a 1.0296 4.07
107a -5.4879 125a 1.1457 1.09
107a -5.4879 126a 1.2192 1.86
108a -5.3181 122a 0.9263 1.85

129 singlet∆E (eV): 5.78Osc. strength : 1.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -5.9684 120a 0.8000 1.16
104a -5.9684 125a 1.1457 1.1
104a -5.9684 126a 1.2192 1.2
104a -5.9684 127a 1.2699 2.5
105a -5.8820 118a 0.5641 1.18
105a -5.8820 120a 0.8000 1.37
106a -5.8362 117a 0.4677 2.19
107a -5.4879 121a 0.8745 3.39
107a -5.4879 122a 0.9263 2.6
108a -5.3181 123a 1.0296 10.97

130 singlet∆E (eV): 5.79Osc. strength : 8.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.6266 114a -0.1699 1.22
104a -5.9684 116a 0.4287 1.09
105a -5.8820 117a 0.4677 1.93
105a -5.8820 118a 0.5641 1.13
106a -5.8362 118a 0.5641 3.83
107a -5.4879 120a 0.8000 3.31
107a -5.4879 122a 0.9263 2.39
107a -5.4879 123a 1.0296 3.74
107a -5.4879 126a 1.2192 1.91
108a -5.3181 122a 0.9263 1.05

131 singlet∆E (eV): 5.80Osc. strength : 4.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.0971 116a 0.4287 2.97
104a -5.9684 116a 0.4287 1.85
104a -5.9684 117a 0.4677 2.4
104a -5.9684 118a 0.5641 1.56
105a -5.8820 118a 0.5641 3.52
105a -5.8820 119a 0.6642 1.83
105a -5.8820 121a 0.8745 1.56
106a -5.8362 116a 0.4287 2.27
106a -5.8362 117a 0.4677 1.48
106a -5.8362 119a 0.6642 1.18

132 singlet∆E (eV): 5.80Osc. strength : 6.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.6266 114a -0.1699 1.13
101a -6.3109 115a 0.1946 1.14
103a -6.0971 116a 0.4287 2.93
104a -5.9684 116a 0.4287 1.86
104a -5.9684 117a 0.4677 1.23
104a -5.9684 118a 0.5641 1.94
105a -5.8820 116a 0.4287 3.73
105a -5.8820 117a 0.4677 3.45
107a -5.4879 125a 1.1457 1.16
108a -5.3181 124a 1.1014 1.8

133 singlet∆E (eV): 5.81Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.3109 115a 0.1946 5
101a -6.3109 120a 0.8000 1.65
102a -6.1382 115a 0.1946 1.03
102a -6.1382 116a 0.4287 2.17
103a -6.0971 116a 0.4287 2.51
104a -5.9684 117a 0.4677 4.05
104a -5.9684 118a 0.5641 1.65
104a -5.9684 120a 0.8000 1.52
105a -5.8820 116a 0.4287 5.12
105a -5.8820 117a 0.4677 1.89

134 singlet∆E (eV): 5.82Osc. strength : 3.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0228 113a -0.2784 1.32
100a -6.6266 114a -0.1699 5.6
100a -6.6266 116a 0.4287 1.1
103a -6.0971 127a 1.2699 2.39
104a -5.9684 115a 0.1946 1.94
104a -5.9684 117a 0.4677 1.94
104a -5.9684 128a 1.3953 1
104a -5.9684 129a 1.4531 1.44
104a -5.9684 130a 1.5377 1.04
105a -5.8820 119a 0.6642 2.54

135 singlet∆E (eV): 5.83Osc. strength : 4.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0228 113a -0.2784 2.74
100a -6.6266 113a -0.2784 1.23
100a -6.6266 114a -0.1699 9.45
100a -6.6266 116a 0.4287 1.06
101a -6.3109 120a 0.8000 1.14
103a -6.0971 115a 0.1946 1.53
103a -6.0971 116a 0.4287 3.59
103a -6.0971 120a 0.8000 1.59
104a -5.9684 115a 0.1946 1.34
104a -5.9684 117a 0.4677 5.31

136 singlet∆E (eV): 5.84Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.6266 115a 0.1946 1.3
101a -6.3109 115a 0.1946 1.16
103a -6.0971 116a 0.4287 1.06
104a -5.9684 118a 0.5641 2.79
105a -5.8820 117a 0.4677 2.55
105a -5.8820 118a 0.5641 36.4
105a -5.8820 119a 0.6642 6.3
105a -5.8820 124a 1.1014 3.68
107a -5.4879 121a 0.8745 2.47
108a -5.3181 121a 0.8745 1.37

137 singlet∆E (eV): 5.84Osc. strength : 2.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.1382 115a 0.1946 1.66
103a -6.0971 117a 0.4677 1.05
103a -6.0971 119a 0.6642 1.13
104a -5.9684 115a 0.1946 1.21
104a -5.9684 116a 0.4287 2.04
104a -5.9684 117a 0.4677 7.68
105a -5.8820 118a 0.5641 1.06
106a -5.8362 119a 0.6642 2.86
106a -5.8362 120a 0.8000 3.19
107a -5.4879 119a 0.6642 1.04

138 singlet∆E (eV): 5.86Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0228 113a -0.2784 1.51
100a -6.6266 114a -0.1699 5.06
101a -6.3109 115a 0.1946 2.03
102a -6.1382 115a 0.1946 5.46
104a -5.9684 116a 0.4287 16.18
104a -5.9684 117a 0.4677 24.56
105a -5.8820 119a 0.6642 1.08
107a -5.4879 121a 0.8745 1.21
107a -5.4879 122a 0.9263 1.75
107a -5.4879 123a 1.0296 4.84

139 singlet∆E (eV): 5.86Osc. strength : 2.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.6266 114a -0.1699 1.51
103a -6.0971 116a 0.4287 1.24
103a -6.0971 127a 1.2699 1.25
104a -5.9684 117a 0.4677 1.05
104a -5.9684 127a 1.2699 1.23
105a -5.8820 120a 0.8000 1.43
105a -5.8820 127a 1.2699 1.16
106a -5.8362 120a 0.8000 1.46
107a -5.4879 121a 0.8745 2.53
107a -5.4879 122a 0.9263 2.31

140 singlet∆E (eV): 5.86Osc. strength : 3.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0228 113a -0.2784 2.68
100a -6.6266 114a -0.1699 6.51
100a -6.6266 116a 0.4287 1.08
103a -6.0971 120a 0.8000 2.16
104a -5.9684 118a 0.5641 2.55
105a -5.8820 116a 0.4287 1.52
105a -5.8820 118a 0.5641 1.1
106a -5.8362 118a 0.5641 1.77
106a -5.8362 119a 0.6642 3.44
106a -5.8362 120a 0.8000 4.67

141 singlet∆E (eV): 5.87Osc. strength : 8.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0228 113a -0.2784 2.4
100a -6.6266 113a -0.2784 1.04
100a -6.6266 114a -0.1699 4.49
100a -6.6266 116a 0.4287 1.61
103a -6.0971 115a 0.1946 1.19
103a -6.0971 116a 0.4287 12.33
103a -6.0971 117a 0.4677 1.11
104a -5.9684 116a 0.4287 1.18
104a -5.9684 117a 0.4677 2.05
104a -5.9684 119a 0.6642 1.16

142 singlet∆E (eV): 5.88Osc. strength : 8.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.6266 114a -0.1699 1.06
100a -6.6266 115a 0.1946 3.26
101a -6.3109 115a 0.1946 1.33
102a -6.1382 115a 0.1946 2.22
103a -6.0971 115a 0.1946 2.45
103a -6.0971 116a 0.4287 2.34
103a -6.0971 117a 0.4677 5.4
104a -5.9684 115a 0.1946 1.06
104a -5.9684 116a 0.4287 6.48
104a -5.9684 117a 0.4677 1.8

143 singlet∆E (eV): 5.88Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0228 113a -0.2784 1.01
100a -6.6266 114a -0.1699 1.82
102a -6.1382 115a 0.1946 1.56
103a -6.0971 116a 0.4287 2.66
103a -6.0971 117a 0.4677 1.05
103a -6.0971 120a 0.8000 1.04
104a -5.9684 117a 0.4677 3.81
105a -5.8820 120a 0.8000 1.09
107a -5.4879 123a 1.0296 2.33
107a -5.4879 124a 1.1014 1.64

144 singlet∆E (eV): 5.90Osc. strength : 4.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.0971 115a 0.1946 1.62
103a -6.0971 116a 0.4287 4.35
104a -5.9684 115a 0.1946 2.12
104a -5.9684 118a 0.5641 16.66
104a -5.9684 119a 0.6642 5.93
106a -5.8362 120a 0.8000 1.6
106a -5.8362 125a 1.1457 1.09
107a -5.4879 121a 0.8745 1.45
107a -5.4879 122a 0.9263 2.36
107a -5.4879 124a 1.1014 8.54

145 singlet∆E (eV): 5.91Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.6266 116a 0.4287 1.38
102a -6.1382 117a 0.4677 1.44
104a -5.9684 116a 0.4287 1.38
104a -5.9684 118a 0.5641 3.83
104a -5.9684 120a 0.8000 1.57
104a -5.9684 125a 1.1457 1.1
105a -5.8820 120a 0.8000 2.26
106a -5.8362 118a 0.5641 1.4
107a -5.4879 124a 1.1014 6.12
107a -5.4879 125a 1.1457 3.01

146 singlet∆E (eV): 5.91Osc. strength : 2.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.0971 116a 0.4287 1.66
104a -5.9684 117a 0.4677 2.24
104a -5.9684 118a 0.5641 9.39
107a -5.4879 123a 1.0296 2.94
107a -5.4879 124a 1.1014 2.95
107a -5.4879 125a 1.1457 5.35
108a -5.3181 124a 1.1014 3.31
108a -5.3181 128a 1.3953 1.81
108a -5.3181 131a 1.6269 1.5
109a -4.7662 133a 1.7924 1.27

147 singlet∆E (eV): 5.92Osc. strength : 5.39E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.0971 115a 0.1946 2.38
103a -6.0971 116a 0.4287 12.02
103a -6.0971 120a 0.8000 1.53
104a -5.9684 118a 0.5641 1.07
105a -5.8820 119a 0.6642 1.39
106a -5.8362 118a 0.5641 1.28
106a -5.8362 119a 0.6642 4.03
106a -5.8362 127a 1.2699 1.27
107a -5.4879 122a 0.9263 4.55
107a -5.4879 123a 1.0296 2.77

148 singlet∆E (eV): 5.92Osc. strength : 8.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.6266 115a 0.1946 2.75
101a -6.3109 115a 0.1946 5.88
103a -6.0971 115a 0.1946 1.41
103a -6.0971 117a 0.4677 17.05
104a -5.9684 117a 0.4677 4.12
104a -5.9684 118a 0.5641 3.04
104a -5.9684 119a 0.6642 2.1
105a -5.8820 118a 0.5641 1.44
106a -5.8362 119a 0.6642 3.24
107a -5.4879 122a 0.9263 1.06

149 singlet∆E (eV): 5.93Osc. strength : 3.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.3109 119a 0.6642 1.91
101a -6.3109 120a 0.8000 3.4
102a -6.1382 115a 0.1946 1.96
102a -6.1382 125a 1.1457 1.3
102a -6.1382 130a 1.5377 1.07
103a -6.0971 119a 0.6642 1.53
104a -5.9684 118a 0.5641 5.9
105a -5.8820 118a 0.5641 4.05
105a -5.8820 122a 0.9263 1.19
105a -5.8820 123a 1.0296 1.07

150 singlet∆E (eV): 5.93Osc. strength : 5.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.6266 115a 0.1946 1.54
101a -6.3109 127a 1.2699 1.18
102a -6.1382 115a 0.1946 1.5
103a -6.0971 116a 0.4287 1.57
103a -6.0971 117a 0.4677 16.01
103a -6.0971 118a 0.5641 2.26
104a -5.9684 116a 0.4287 2.35
104a -5.9684 117a 0.4677 1.13
104a -5.9684 118a 0.5641 5.63
105a -5.8820 118a 0.5641 1.49

151 singlet∆E (eV): 5.94Osc. strength : 4.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.3109 115a 0.1946 2.47
102a -6.1382 125a 1.1457 1.46
102a -6.1382 126a 1.2192 1.04
102a -6.1382 127a 1.2699 2.91
103a -6.0971 116a 0.4287 2.63
103a -6.0971 120a 0.8000 1.07
105a -5.8820 118a 0.5641 4.58
105a -5.8820 119a 0.6642 1.67
105a -5.8820 124a 1.1014 1.42
105a -5.8820 126a 1.2192 1.15

152 singlet∆E (eV): 5.94Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.6266 116a 0.4287 1.27
102a -6.1382 116a 0.4287 2.23
103a -6.0971 118a 0.5641 2.62
104a -5.9684 118a 0.5641 1.69
105a -5.8820 118a 0.5641 1.82
105a -5.8820 119a 0.6642 1.65
106a -5.8362 118a 0.5641 1.8
106a -5.8362 119a 0.6642 3.26
106a -5.8362 120a 0.8000 2.5
106a -5.8362 122a 0.9263 1.72

153 singlet∆E (eV): 5.95Osc. strength : 9.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.3109 115a 0.1946 1.8
101a -6.3109 120a 0.8000 1.17
101a -6.3109 127a 1.2699 1.7
102a -6.1382 116a 0.4287 2.09
102a -6.1382 126a 1.2192 1.81
102a -6.1382 127a 1.2699 4.17
103a -6.0971 117a 0.4677 1.65
105a -5.8820 117a 0.4677 1.63
106a -5.8362 119a 0.6642 1.39
106a -5.8362 122a 0.9263 3.06

154 singlet∆E (eV): 5.96Osc. strength : 3.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.3109 115a 0.1946 2.54
102a -6.1382 116a 0.4287 25.24
102a -6.1382 117a 0.4677 2.25
103a -6.0971 117a 0.4677 6.62
103a -6.0971 118a 0.5641 3.03
103a -6.0971 119a 0.6642 1.9
104a -5.9684 123a 1.0296 1.66
104a -5.9684 125a 1.1457 1.31
104a -5.9684 128a 1.3953 1.19
104a -5.9684 130a 1.5377 1.56

155 singlet∆E (eV): 5.98Osc. strength : 2.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.6266 114a -0.1699 1.17
100a -6.6266 116a 0.4287 3.29
100a -6.6266 118a 0.5641 1.18
100a -6.6266 119a 0.6642 1
102a -6.1382 115a 0.1946 2.13
102a -6.1382 117a 0.4677 2.54
102a -6.1382 122a 0.9263 1.06
102a -6.1382 124a 1.1014 1.02
102a -6.1382 127a 1.2699 1.14
103a -6.0971 116a 0.4287 8.44

156 singlet∆E (eV): 5.98Osc. strength : 9.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.1382 116a 0.4287 1.26
103a -6.0971 116a 0.4287 2.15
103a -6.0971 117a 0.4677 1.27
103a -6.0971 118a 0.5641 2.7
105a -5.8820 120a 0.8000 1.36
106a -5.8362 122a 0.9263 1.36
107a -5.4879 121a 0.8745 1.55
107a -5.4879 122a 0.9263 3.04
107a -5.4879 124a 1.1014 2.37
107a -5.4879 125a 1.1457 1.16

157 singlet∆E (eV): 5.99Osc. strength : 8.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.3109 115a 0.1946 1.96
102a -6.1382 115a 0.1946 2.99
102a -6.1382 116a 0.4287 2.93
102a -6.1382 117a 0.4677 6.72
103a -6.0971 119a 0.6642 1.49
106a -5.8362 120a 0.8000 3.77
107a -5.4879 123a 1.0296 2.1
107a -5.4879 124a 1.1014 1.24
107a -5.4879 125a 1.1457 2.57
108a -5.3181 126a 1.2192 4.36

158 singlet∆E (eV): 5.99Osc. strength : 9.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.1382 117a 0.4677 2.04
102a -6.1382 118a 0.5641 2.44
103a -6.0971 118a 0.5641 2.46
105a -5.8820 119a 0.6642 1.18
105a -5.8820 120a 0.8000 1.07
107a -5.4879 124a 1.1014 2.07
107a -5.4879 127a 1.2699 1.85
107a -5.4879 129a 1.4531 1.21
108a -5.3181 128a 1.3953 1.61
109a -4.7662 133a 1.7924 1.37

159 singlet∆E (eV): 6.00Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.6266 115a 0.1946 1.07
101a -6.3109 115a 0.1946 1.62
102a -6.1382 116a 0.4287 1.5
102a -6.1382 117a 0.4677 7.55
102a -6.1382 118a 0.5641 1.21
103a -6.0971 116a 0.4287 1.32
103a -6.0971 118a 0.5641 1.26
104a -5.9684 119a 0.6642 2.32
105a -5.8820 118a 0.5641 1.08
105a -5.8820 119a 0.6642 1.06

160 singlet∆E (eV): 6.00Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.6266 115a 0.1946 1.32
101a -6.3109 115a 0.1946 5.66
101a -6.3109 120a 0.8000 1.64
102a -6.1382 116a 0.4287 5.14
102a -6.1382 117a 0.4677 6.82
102a -6.1382 122a 0.9263 1.87
102a -6.1382 126a 1.2192 4.36
102a -6.1382 127a 1.2699 5.56
103a -6.0971 119a 0.6642 2.47
104a -5.9684 125a 1.1457 1.51

161 singlet∆E (eV): 6.01Osc. strength : 4.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.3109 116a 0.4287 3.07
102a -6.1382 123a 1.0296 1.1
103a -6.0971 119a 0.6642 1.75
104a -5.9684 127a 1.2699 1.4
105a -5.8820 118a 0.5641 1.7
106a -5.8362 120a 0.8000 3.56
107a -5.4879 124a 1.1014 2.75
107a -5.4879 126a 1.2192 12.55
107a -5.4879 128a 1.3953 2.55
108a -5.3181 125a 1.1457 1.08

162 singlet∆E (eV): 6.02Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.3109 116a 0.4287 4.69
101a -6.3109 117a 0.4677 1.42
102a -6.1382 118a 0.5641 1.79
103a -6.0971 118a 0.5641 2.91
103a -6.0971 119a 0.6642 1.07
104a -5.9684 119a 0.6642 2.69
105a -5.8820 121a 0.8745 1.75
106a -5.8362 120a 0.8000 6.17
107a -5.4879 122a 0.9263 1.68
107a -5.4879 123a 1.0296 1.77

163 singlet∆E (eV): 6.03Osc. strength : 1.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.3109 118a 0.5641 1.74
101a -6.3109 120a 0.8000 1.94
102a -6.1382 115a 0.1946 3.35
102a -6.1382 116a 0.4287 1.43
102a -6.1382 117a 0.4677 14.14
102a -6.1382 124a 1.1014 1.47
103a -6.0971 119a 0.6642 1.23
103a -6.0971 120a 0.8000 1.82
104a -5.9684 120a 0.8000 1.37
105a -5.8820 120a 0.8000 1.5

164 singlet∆E (eV): 6.04Osc. strength : 2.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.6266 116a 0.4287 4.2
100a -6.6266 117a 0.4677 1.04
100a -6.6266 118a 0.5641 1.58
101a -6.3109 116a 0.4287 7.39
102a -6.1382 116a 0.4287 1.25
102a -6.1382 118a 0.5641 1.99
102a -6.1382 119a 0.6642 1.04
103a -6.0971 119a 0.6642 6.55
104a -5.9684 119a 0.6642 5.04
104a -5.9684 120a 0.8000 1.22

165 singlet∆E (eV): 6.04Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.1382 117a 0.4677 1.91
107a -5.4879 125a 1.1457 1.32
109a -4.7662 129a 1.4531 2.13
109a -4.7662 130a 1.5377 9.48
109a -4.7662 131a 1.6269 1.52
109a -4.7662 132a 1.7104 51.33
109a -4.7662 134a 1.8899 7.07
109a -4.7662 135a 1.9799 2.06
109a -4.7662 136a 2.1215 3.71
110a -4.7401 132a 1.7104 1.2

166 singlet∆E (eV): 6.06Osc. strength : 2.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.6266 115a 0.1946 1.28
102a -6.1382 116a 0.4287 1.38
102a -6.1382 118a 0.5641 2.45
103a -6.0971 117a 0.4677 1.7
103a -6.0971 118a 0.5641 13.04
103a -6.0971 120a 0.8000 3.01
103a -6.0971 124a 1.1014 1.2
104a -5.9684 125a 1.1457 1.86
105a -5.8820 118a 0.5641 2.07
105a -5.8820 119a 0.6642 1.67

167 singlet∆E (eV): 6.07Osc. strength : 7.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.3109 115a 0.1946 2.99
101a -6.3109 116a 0.4287 2.57
102a -6.1382 116a 0.4287 2.46
102a -6.1382 117a 0.4677 6.58
102a -6.1382 123a 1.0296 1.33
103a -6.0971 118a 0.5641 17.55
103a -6.0971 119a 0.6642 5.29
103a -6.0971 124a 1.1014 1.57
105a -5.8820 118a 0.5641 1.61
105a -5.8820 119a 0.6642 4.25

168 singlet∆E (eV): 6.08Osc. strength : 5.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.6266 115a 0.1946 9.75
101a -6.3109 117a 0.4677 3.59
103a -6.0971 119a 0.6642 1.03
105a -5.8820 123a 1.0296 1.24
106a -5.8362 119a 0.6642 4.08
106a -5.8362 122a 0.9263 18.71
106a -5.8362 124a 1.1014 1.26
106a -5.8362 125a 1.1457 1.29
107a -5.4879 126a 1.2192 1.02
107a -5.4879 127a 1.2699 10.81

169 singlet∆E (eV): 6.09Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.6266 115a 0.1946 5.37
101a -6.3109 116a 0.4287 1.81
101a -6.3109 117a 0.4677 12.68
101a -6.3109 118a 0.5641 1.11
101a -6.3109 119a 0.6642 1.33
102a -6.1382 116a 0.4287 4.58
102a -6.1382 118a 0.5641 2.4
102a -6.1382 119a 0.6642 1.28
103a -6.0971 117a 0.4677 1.03
103a -6.0971 118a 0.5641 1.12

170 singlet∆E (eV): 6.09Osc. strength : 3.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.6266 115a 0.1946 3.92
100a -6.6266 116a 0.4287 3.09
100a -6.6266 117a 0.4677 1.5
101a -6.3109 115a 0.1946 3.28
101a -6.3109 117a 0.4677 1.01
101a -6.3109 118a 0.5641 2.94
102a -6.1382 118a 0.5641 21.64
102a -6.1382 119a 0.6642 3.87
103a -6.0971 117a 0.4677 1.66
103a -6.0971 120a 0.8000 2.01

171 singlet∆E (eV): 6.10Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.6266 115a 0.1946 9.2
100a -6.6266 117a 0.4677 1.11
101a -6.3109 116a 0.4287 2.18
103a -6.0971 117a 0.4677 1.47
103a -6.0971 119a 0.6642 1.84
104a -5.9684 119a 0.6642 2.22
107a -5.4879 124a 1.1014 1.24
108a -5.3181 128a 1.3953 2.24
108a -5.3181 130a 1.5377 1.07
110a -4.7401 132a 1.7104 5.48

172 singlet∆E (eV): 6.11Osc. strength : 2.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.6266 115a 0.1946 7.55
100a -6.6266 116a 0.4287 1.2
100a -6.6266 117a 0.4677 1.6
101a -6.3109 115a 0.1946 1.06
101a -6.3109 116a 0.4287 2.37
101a -6.3109 118a 0.5641 2.7
101a -6.3109 119a 0.6642 1.07
102a -6.1382 116a 0.4287 2.04
102a -6.1382 118a 0.5641 1.23
103a -6.0971 115a 0.1946 1.24

173 singlet∆E (eV): 6.11Osc. strength : 3.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.6266 115a 0.1946 3.76
101a -6.3109 116a 0.4287 17.88
102a -6.1382 117a 0.4677 1.08
102a -6.1382 124a 1.1014 1.24
103a -6.0971 119a 0.6642 1.62
104a -5.9684 117a 0.4677 1.23
104a -5.9684 118a 0.5641 1.76
104a -5.9684 119a 0.6642 12.28
105a -5.8820 121a 0.8745 6.36
105a -5.8820 123a 1.0296 2.6

174 singlet∆E (eV): 6.12Osc. strength : 5.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.6266 115a 0.1946 1.47
106a -5.8362 122a 0.9263 1.54
109a -4.7662 128a 1.3953 6.76
109a -4.7662 131a 1.6269 2.01
109a -4.7662 132a 1.7104 6.6
109a -4.7662 133a 1.7924 6.49
109a -4.7662 134a 1.8899 40.45
109a -4.7662 135a 1.9799 10.57
109a -4.7662 136a 2.1215 1.26
109a -4.7662 137a 2.2117 1.11

175 singlet∆E (eV): 6.12Osc. strength : 2.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.6266 115a 0.1946 3.2
101a -6.3109 116a 0.4287 2.41
101a -6.3109 119a 0.6642 1.19
107a -5.4879 127a 1.2699 4.6
107a -5.4879 129a 1.4531 1.03
108a -5.3181 129a 1.4531 1.42
110a -4.7401 132a 1.7104 1.69
110a -4.7401 133a 1.7924 1.81
111a -4.7373 130a 1.5377 1.32
111a -4.7373 131a 1.6269 1.59

176 singlet∆E (eV): 6.12Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.6266 115a 0.1946 6.1
100a -6.6266 116a 0.4287 1.3
101a -6.3109 116a 0.4287 2.02
101a -6.3109 117a 0.4677 1.28
101a -6.3109 118a 0.5641 2.68
102a -6.1382 115a 0.1946 1.21
102a -6.1382 117a 0.4677 2.51
102a -6.1382 118a 0.5641 3.97
103a -6.0971 118a 0.5641 1.88
103a -6.0971 120a 0.8000 1.03

177 singlet∆E (eV): 6.13Osc. strength : 4.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.6266 115a 0.1946 2.31
101a -6.3109 116a 0.4287 1.41
101a -6.3109 117a 0.4677 2.1
102a -6.1382 118a 0.5641 7.74
102a -6.1382 119a 0.6642 2.34
103a -6.0971 118a 0.5641 1.69
104a -5.9684 119a 0.6642 1.33
106a -5.8362 125a 1.1457 1.08
107a -5.4879 127a 1.2699 1.77
107a -5.4879 129a 1.4531 1.44

178 singlet∆E (eV): 6.13Osc. strength : 3.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -5.4879 127a 1.2699 1.68
109a -4.7662 129a 1.4531 3.88
109a -4.7662 132a 1.7104 6.61
109a -4.7662 133a 1.7924 39.48
109a -4.7662 135a 1.9799 23.98
109a -4.7662 136a 2.1215 3.53
109a -4.7662 139a 2.3817 1.93
112a -4.3581 141a 2.5415 1.79

179 singlet∆E (eV): 6.15Osc. strength : 2.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.6266 116a 0.4287 1.82
101a -6.3109 116a 0.4287 4.73
102a -6.1382 118a 0.5641 2.71
103a -6.0971 117a 0.4677 1.47
103a -6.0971 118a 0.5641 7.48
103a -6.0971 119a 0.6642 1.05
104a -5.9684 118a 0.5641 1.43
104a -5.9684 119a 0.6642 10.6
104a -5.9684 120a 0.8000 4.85
105a -5.8820 121a 0.8745 3.52

180 singlet∆E (eV): 6.15Osc. strength : 3.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.6266 116a 0.4287 4.42
100a -6.6266 118a 0.5641 1.37
101a -6.3109 116a 0.4287 1.21
102a -6.1382 118a 0.5641 3.66
102a -6.1382 123a 1.0296 1.02
104a -5.9684 119a 0.6642 2.44
105a -5.8820 119a 0.6642 3.23
105a -5.8820 120a 0.8000 8.89
105a -5.8820 121a 0.8745 5.8
105a -5.8820 124a 1.1014 1.27

181 singlet∆E (eV): 6.15Osc. strength : 2.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.3109 116a 0.4287 1.09
102a -6.1382 117a 0.4677 1.66
102a -6.1382 118a 0.5641 1.81
106a -5.8362 120a 0.8000 1.77
106a -5.8362 121a 0.8745 7.21
106a -5.8362 124a 1.1014 2.02
106a -5.8362 125a 1.1457 1.58
107a -5.4879 128a 1.3953 1.43
108a -5.3181 127a 1.2699 1.22
108a -5.3181 128a 1.3953 1.1

182 singlet∆E (eV): 6.16Osc. strength : 5.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.6266 115a 0.1946 1.95
101a -6.3109 116a 0.4287 8.6
101a -6.3109 117a 0.4677 8.77
101a -6.3109 118a 0.5641 3.65
102a -6.1382 117a 0.4677 6.23
102a -6.1382 118a 0.5641 1.52
102a -6.1382 120a 0.8000 1.27
103a -6.0971 119a 0.6642 1.31
104a -5.9684 121a 0.8745 1.06
105a -5.8820 119a 0.6642 1.98

183 singlet∆E (eV): 6.18Osc. strength : 7.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.1382 117a 0.4677 1.07
104a -5.9684 120a 0.8000 1.02
106a -5.8362 121a 0.8745 11.08
106a -5.8362 122a 0.9263 2.21
106a -5.8362 124a 1.1014 2.9
106a -5.8362 125a 1.1457 3.66
107a -5.4879 122a 0.9263 1.25
107a -5.4879 127a 1.2699 1.61
107a -5.4879 128a 1.3953 8.24
107a -5.4879 129a 1.4531 2.02

184 singlet∆E (eV): 6.19Osc. strength : 4.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.3109 116a 0.4287 1.25
104a -5.9684 120a 0.8000 3.37
105a -5.8820 121a 0.8745 16.62
106a -5.8362 121a 0.8745 21.06
106a -5.8362 125a 1.1457 1.43
107a -5.4879 128a 1.3953 2.77
107a -5.4879 129a 1.4531 3.88
107a -5.4879 130a 1.5377 2.99
108a -5.3181 129a 1.4531 10.69
110a -4.7401 136a 2.1215 1.43

185 singlet∆E (eV): 6.19Osc. strength : 6.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2817 113a -0.2784 1.27
99a -7.0228 114a -0.1699 1.61
100a -6.6266 116a 0.4287 1.09
101a -6.3109 116a 0.4287 1.13
102a -6.1382 119a 0.6642 1.04
102a -6.1382 121a 0.8745 1.38
103a -6.0971 119a 0.6642 2.09
104a -5.9684 120a 0.8000 1.07
104a -5.9684 121a 0.8745 5.34
104a -5.9684 123a 1.0296 1.88

186 singlet∆E (eV): 6.20Osc. strength : 3.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.6266 116a 0.4287 4.01
101a -6.3109 117a 0.4677 1.07
101a -6.3109 118a 0.5641 5.27
102a -6.1382 116a 0.4287 2.24
102a -6.1382 119a 0.6642 1.22
102a -6.1382 122a 0.9263 1.5
103a -6.0971 116a 0.4287 1.68
103a -6.0971 118a 0.5641 1.9
103a -6.0971 119a 0.6642 9.63
103a -6.0971 124a 1.1014 1.23

187 singlet∆E (eV): 6.21Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.3109 117a 0.4677 6.28
102a -6.1382 121a 0.8745 1.28
103a -6.0971 119a 0.6642 1.05
105a -5.8820 122a 0.9263 1.63
105a -5.8820 123a 1.0296 2.04
106a -5.8362 120a 0.8000 1.15
106a -5.8362 122a 0.9263 1.18
107a -5.4879 126a 1.2192 2.65
107a -5.4879 128a 1.3953 17.9
108a -5.3181 130a 1.5377 15.47

188 singlet∆E (eV): 6.21Osc. strength : 4.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2817 113a -0.2784 1.66
99a -7.0228 113a -0.2784 2.14
103a -6.0971 119a 0.6642 1.88
104a -5.9684 123a 1.0296 1.22
106a -5.8362 121a 0.8745 1.03
106a -5.8362 124a 1.1014 1.45
108a -5.3181 129a 1.4531 4.93
109a -4.7662 131a 1.6269 5.96
109a -4.7662 132a 1.7104 4.29
109a -4.7662 133a 1.7924 1.04

189 singlet∆E (eV): 6.23Osc. strength : 8.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2817 113a -0.2784 1.76
100a -6.6266 115a 0.1946 3.03
101a -6.3109 115a 0.1946 1.49
101a -6.3109 117a 0.4677 19.68
101a -6.3109 118a 0.5641 3.27
102a -6.1382 119a 0.6642 1.76
102a -6.1382 121a 0.8745 1.25
102a -6.1382 122a 0.9263 1.58
103a -6.0971 118a 0.5641 2.39
103a -6.0971 121a 0.8745 1.75

190 singlet∆E (eV): 6.23Osc. strength : 7.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2817 113a -0.2784 3.02
99a -7.0228 113a -0.2784 1.82
102a -6.1382 119a 0.6642 2.45
104a -5.9684 122a 0.9263 1.36
105a -5.8820 125a 1.1457 1.36
106a -5.8362 121a 0.8745 11.13
106a -5.8362 123a 1.0296 1.64
106a -5.8362 124a 1.1014 1.27
107a -5.4879 127a 1.2699 2.06
107a -5.4879 128a 1.3953 4.48

191 singlet∆E (eV): 6.24Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2817 113a -0.2784 4.13
99a -7.0228 113a -0.2784 1.71
101a -6.3109 117a 0.4677 3.6
103a -6.0971 119a 0.6642 1.26
105a -5.8820 121a 0.8745 3.24
106a -5.8362 121a 0.8745 3.31
107a -5.4879 129a 1.4531 1.33
108a -5.3181 129a 1.4531 1.97
108a -5.3181 130a 1.5377 1.59
110a -4.7401 135a 1.9799 2.46

192 singlet∆E (eV): 6.25Osc. strength : 4.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3359 113a -0.2784 3.22
98a -7.2817 113a -0.2784 21.67
99a -7.0228 113a -0.2784 8.41
99a -7.0228 114a -0.1699 4.28
100a -6.6266 113a -0.2784 2.7
101a -6.3109 119a 0.6642 1
104a -5.9684 120a 0.8000 3.5
104a -5.9684 121a 0.8745 2.31
104a -5.9684 124a 1.1014 1.01
105a -5.8820 121a 0.8745 1.1

193 singlet∆E (eV): 6.25Osc. strength : 2.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0228 116a 0.4287 2.3
100a -6.6266 117a 0.4677 1.18
102a -6.1382 121a 0.8745 1.04
103a -6.0971 120a 0.8000 5.07
103a -6.0971 125a 1.1457 1.07
104a -5.9684 120a 0.8000 2.21
104a -5.9684 121a 0.8745 1.75
104a -5.9684 122a 0.9263 1.97
104a -5.9684 125a 1.1457 2.02
105a -5.8820 120a 0.8000 1.16

194 singlet∆E (eV): 6.25Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0228 116a 0.4287 1.24
100a -6.6266 116a 0.4287 2.21
101a -6.3109 117a 0.4677 1.41
102a -6.1382 118a 0.5641 2.09
102a -6.1382 119a 0.6642 6.12
103a -6.0971 118a 0.5641 1.91
103a -6.0971 119a 0.6642 3.96
104a -5.9684 120a 0.8000 1.67
104a -5.9684 121a 0.8745 1.34
104a -5.9684 122a 0.9263 1.71

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2817 113a -0.2784 3.24
99a -7.0228 114a -0.1699 2.22
100a -6.6266 113a -0.2784 1.07
101a -6.3109 118a 0.5641 1.98
101a -6.3109 119a 0.6642 1.86
103a -6.0971 119a 0.6642 2.93
104a -5.9684 122a 0.9263 3.13
105a -5.8820 120a 0.8000 5.95
105a -5.8820 122a 0.9263 4.98
105a -5.8820 123a 1.0296 17.29

196 singlet∆E (eV): 6.27Osc. strength : 6.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3359 114a -0.1699 1.52
98a -7.2817 114a -0.1699 2.79
99a -7.0228 113a -0.2784 4.67
99a -7.0228 114a -0.1699 3.26
100a -6.6266 113a -0.2784 1.13
100a -6.6266 114a -0.1699 1.09
100a -6.6266 116a 0.4287 2.3
101a -6.3109 116a 0.4287 1.7
101a -6.3109 117a 0.4677 2.65
101a -6.3109 118a 0.5641 1.77

197 singlet∆E (eV): 6.27Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0228 116a 0.4287 1.83
101a -6.3109 118a 0.5641 1.49
101a -6.3109 119a 0.6642 1.01
103a -6.0971 120a 0.8000 1.1
104a -5.9684 122a 0.9263 1.56
105a -5.8820 123a 1.0296 2.85
105a -5.8820 127a 1.2699 1.15
106a -5.8362 121a 0.8745 2.95
106a -5.8362 122a 0.9263 1.26
106a -5.8362 123a 1.0296 1.79

198 singlet∆E (eV): 6.28Osc. strength : 2.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0228 114a -0.1699 1.31
101a -6.3109 118a 0.5641 5.66
101a -6.3109 119a 0.6642 1.64
102a -6.1382 118a 0.5641 5.21
102a -6.1382 119a 0.6642 3.53
103a -6.0971 123a 1.0296 1.51
104a -5.9684 121a 0.8745 5.24
104a -5.9684 123a 1.0296 1.46
105a -5.8820 122a 0.9263 13.08
105a -5.8820 124a 1.1014 1.8

199 singlet∆E (eV): 6.28Osc. strength : 9.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3359 114a -0.1699 2.12
98a -7.2817 114a -0.1699 6.04
99a -7.0228 113a -0.2784 7.07
99a -7.0228 114a -0.1699 3.29
99a -7.0228 116a 0.4287 1.55
99a -7.0228 118a 0.5641 1.01
100a -6.6266 114a -0.1699 1.9
101a -6.3109 118a 0.5641 1.08
103a -6.0971 119a 0.6642 1.32
103a -6.0971 122a 0.9263 1.09

200 singlet∆E (eV): 6.29Osc. strength : 2.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2817 113a -0.2784 1.05
100a -6.6266 117a 0.4677 1.19
101a -6.3109 116a 0.4287 1.04
101a -6.3109 118a 0.5641 4.05
102a -6.1382 121a 0.8745 2.05
102a -6.1382 122a 0.9263 1.33
103a -6.0971 123a 1.0296 1.07
104a -5.9684 121a 0.8745 2.83
105a -5.8820 122a 0.9263 8.14
105a -5.8820 123a 1.0296 2.96

Final results

Total Energy -2771.18776637 Eh
Final Single Point Energy -2771.12979084
CPCM Dielectric -0.85680478 Eh
Nuclear Repulsion 3056.26094807 Eh

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