GENERAL INFO

Title: /Principal_dataset/3d 3d-f_methanol__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328840
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H14N6O3S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 C22 1.666190
S2 C20 1.666028
O3 C11 1.360253
O3 H40 0.965269
N4 H29 1.008094
N4 H30 1.023395
N4 C23 1.326628
N5 C17 1.331988
N5 H32 1.008880
N5 H31 1.018143
O6 C26 1.242690
O7 C16 1.241514
C8 C12 1.522665
C8 C15 1.511950
C8 H35 1.094685
C8 C25 1.507450
C9 H36 1.085688
C9 C11 1.386824
C9 C10 1.388198
C10 C12 1.388153
C10 H37 1.083918
C11 C13 1.390380
C12 C14 1.393483
C13 H38 1.084633
C13 C14 1.382899
C14 H39 1.085160
C15 C16 1.412012
C15 C17 1.386865
C16 N18 1.392832
C17 N19 1.369853
N18 H34 1.012150
N18 C20 1.343548
N19 H28 1.012050
N19 C20 1.351695
N21 H27 1.012593
N21 C23 1.371853
N21 C22 1.351327
C22 N24 1.345028
C23 C25 1.385891
N24 C26 1.391440
N24 H33 1.012213
C25 C26 1.412893

Solvation input

CPCM Dielectric -0.07886803Eh

Parameters:
Epsilon 32.6130
Refrac 1.3288
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1929.39884427 Eh
Nuclear Repulsion 2658.62034686 Eh
Electronic Energy -4588.01919112 Eh
One Electron Energy -7930.25921564 Eh
Two Electron Energy 3342.24002452 Eh
Potential Energy -3851.61446045 Eh
Kinetic Energy 1922.21561618 Eh
Virial Ratio 2.00373695

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.87208 2.32321 -0.54887
y 7.09208 -7.18129 -0.08920
z 5.91790 -5.84449 0.07340
μ [Debye] 1.42567

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 -70.905106 0.00 0 0.0000
1 singlet -70.753689 4.12 33232 300.917 1.57E-03 -1.23E-01 5.61E-03 1.29E-02 1.24E-01
2 singlet -70.753539 4.12 33265 300.620 1.41E-04 -1.22E-02 -3.39E-02 -9.76E-03 3.74E-02
3 singlet -70.749044 4.25 34252 291.960 4.54E-01 2.04 4.05E-01 1.73E-01 2.08
4 singlet -70.739548 4.51 36336 275.215 1.37E-02 2.88E-01 -1.54E-01 -1.33E-01 3.53E-01
5 singlet -70.737503 4.56 36785 271.856 4.80E-02 4.13E-02 5.23E-01 3.93E-01 6.55E-01
6 singlet -70.736139 4.60 37084 269.661 1.06E-01 -2.78E-01 6.08E-01 7.07E-01 9.73E-01
7 singlet -70.731851 4.71 38025 262.989 4.65E-02 6.18E-01 6.16E-02 1.31E-01 6.35E-01
8 singlet -70.729506 4.78 38540 259.476 1.05E-01 1.63E-01 7.84E-01 -5.11E-01 9.50E-01
9 singlet -70.728090 4.82 38850 257.400 4.63E-02 5.72E-01 -1.77E-02 2.53E-01 6.26E-01
10 singlet -70.724142 4.92 39717 251.785 1.84E-01 3.10E-01 -8.58E-01 -8.35E-01 1.23
11 singlet -70.723422 4.94 39875 250.787 4.51E-02 -4.60E-01 -2.62E-01 3.03E-01 6.10E-01
12 singlet -70.720833 5.01 40443 247.263 6.30E-02 6.47E-01 -1.06E-01 2.86E-01 7.16E-01
13 singlet -70.719772 5.04 40676 245.847 6.22E-02 6.16E-01 3.35E-01 1.05E-01 7.09E-01
14 singlet -70.717991 5.09 41067 243.508 3.07E-02 4.73E-01 1.23E-01 8.29E-02 4.96E-01
15 singlet -70.717220 5.11 41236 242.509 5.84E-02 -6.45E-01 -2.22E-01 1.61E-02 6.83E-01
16 singlet -70.716788 5.12 41331 241.952 3.96E-02 5.58E-01 5.18E-02 -3.81E-02 5.62E-01
17 singlet -70.715817 5.15 41544 240.711 3.16E-03 -4.32E-02 -1.50E-01 2.12E-02 1.58E-01
18 singlet -70.715664 5.15 41578 240.516 3.17E-02 -4.90E-01 -1.69E-02 -1.05E-01 5.01E-01
19 singlet -70.712335 5.25 42308 236.363 3.16E-03 1.53E-01 1.05E-02 3.16E-02 1.56E-01
20 singlet -70.711346 5.27 42525 235.156 7.98E-03 2.16E-01 4.43E-02 -1.12E-01 2.48E-01
21 singlet -70.710701 5.29 42667 234.376 2.55E-03 3.59E-02 1.33E-01 2.27E-02 1.40E-01
22 singlet -70.707997 5.36 43260 231.161 2.93E-01 1.41 4.70E-01 1.21E-01 1.49
23 singlet -70.707793 5.37 43305 230.922 4.28E-02 -9.76E-02 -4.63E-01 -3.18E-01 5.70E-01
24 singlet -70.706875 5.39 43507 229.853 2.67E-03 -8.07E-02 -3.17E-02 -1.12E-01 1.42E-01
25 singlet -70.704389 5.46 44052 227.005 4.69E-03 1.37E-01 -1.22E-01 3.55E-02 1.87E-01
26 singlet -70.702672 5.51 44429 225.080 1.00E-01 3.37E-01 -4.36E-01 -6.61E-01 8.61E-01
27 singlet -70.699842 5.59 45050 221.977 4.45E-03 -9.06E-02 -1.94E-02 -1.54E-01 1.80E-01
28 singlet -70.699176 5.60 45196 221.259 3.49E-02 4.84E-01 1.29E-01 5.80E-02 5.04E-01
29 singlet -70.698536 5.62 45337 220.574 6.92E-03 1.74E-01 6.70E-03 1.41E-01 2.24E-01
30 singlet -70.698204 5.63 45410 220.220 1.90E-02 -1.45E-03 -3.47E-01 1.30E-01 3.71E-01
31 singlet -70.697888 5.64 45479 219.884 7.00E-02 -6.08E-02 5.07E-01 -4.95E-01 7.11E-01
32 singlet -70.697396 5.65 45587 219.363 2.35E-02 -8.17E-02 -3.34E-01 2.27E-01 4.12E-01
33 singlet -70.696671 5.67 45746 218.601 8.01E-03 7.44E-02 3.46E-02 -2.25E-01 2.40E-01
34 singlet -70.695589 5.70 45983 217.472 1.14E-02 2.86E-02 1.67E-01 2.30E-01 2.86E-01
35 singlet -70.694343 5.74 46257 216.186 3.68E-02 -5.84E-02 4.34E-01 2.64E-01 5.11E-01
36 singlet -70.693390 5.76 46466 215.213 5.23E-03 -1.61E-01 3.21E-02 1.00E-01 1.92E-01
37 singlet -70.692845 5.78 46586 214.660 6.79E-03 5.34E-02 -1.66E-02 2.11E-01 2.19E-01
38 singlet -70.692487 5.79 46664 214.299 2.99E-02 -1.06E-01 4.46E-01 -1.81E-02 4.59E-01
39 singlet -70.691847 5.80 46805 213.656 1.20E-02 2.84E-01 -4.85E-03 -6.18E-02 2.91E-01
40 singlet -70.690799 5.83 47035 212.611 2.13E-02 -1.73E-01 -3.38E-01 -7.13E-02 3.86E-01
41 singlet -70.690607 5.84 47077 212.421 2.48E-02 3.84E-01 1.47E-01 -6.92E-02 4.17E-01
42 singlet -70.689833 5.86 47247 211.656 5.87E-03 -1.57E-01 -9.65E-02 -8.25E-02 2.02E-01
43 singlet -70.688829 5.89 47467 210.674 2.45E-02 1.10E-01 -3.97E-01 -4.98E-03 4.12E-01
44 singlet -70.686887 5.94 47893 208.799 6.73E-02 1.51E-01 -5.17E-01 4.14E-01 6.80E-01
45 singlet -70.686680 5.94 47939 208.602 4.96E-02 -8.52E-03 -4.83E-01 3.27E-01 5.84E-01
46 singlet -70.686082 5.96 48070 208.031 1.98E-02 1.63E-01 -2.29E-01 2.38E-01 3.68E-01
47 singlet -70.686006 5.96 48087 207.959 2.40E-02 1.15E-01 -2.24E-01 3.17E-01 4.05E-01
48 singlet -70.685291 5.98 48244 207.283 4.45E-03 1.15E-01 -1.17E-01 5.59E-02 1.74E-01
49 singlet -70.685182 5.98 48268 207.181 1.81E-04 2.15E-02 -6.30E-04 -2.77E-02 3.52E-02
50 singlet -70.684925 5.99 48324 206.939 1.16E-02 -4.14E-02 5.68E-02 2.73E-01 2.82E-01
51 singlet -70.684279 6.01 48466 206.333 5.88E-02 2.18E-01 -4.74E-01 3.56E-01 6.32E-01
52 singlet -70.682767 6.05 48798 204.930 3.85E-03 1.21E-02 -1.60E-01 1.13E-02 1.61E-01
53 singlet -70.681107 6.10 49162 203.412 1.79E-02 -2.01E-02 -1.12E-01 -3.27E-01 3.47E-01
54 singlet -70.680246 6.12 49351 202.632 3.32E-02 1.28E-01 -4.52E-01 -2.86E-02 4.71E-01
55 singlet -70.679630 6.14 49486 202.079 9.05E-03 1.04E-03 -1.66E-01 1.79E-01 2.45E-01
56 singlet -70.678559 6.16 49721 201.123 2.07E-02 -2.02E-01 1.02E-01 2.93E-01 3.70E-01
57 singlet -70.678267 6.17 49785 200.865 1.06E-02 -1.24E-01 2.31E-01 4.18E-02 2.65E-01
58 singlet -70.677643 6.19 49922 200.314 4.09E-03 -2.55E-02 -1.26E-01 1.01E-01 1.64E-01
59 singlet -70.676901 6.21 50085 199.662 2.62E-03 -9.41E-02 -4.86E-02 7.78E-02 1.31E-01
60 singlet -70.676715 6.21 50126 199.500 5.18E-03 2.66E-02 -1.64E-01 7.98E-02 1.84E-01
61 singlet -70.676287 6.23 50220 199.126 2.43E-03 -1.49E-02 1.23E-01 1.98E-02 1.26E-01
62 singlet -70.676172 6.23 50245 199.027 1.06E-02 1.70E-01 -1.25E-01 1.56E-01 2.63E-01
63 singlet -70.675985 6.23 50286 198.864 1.38E-02 -2.21E-01 -1.66E-01 1.17E-01 3.00E-01
64 singlet -70.675228 6.26 50452 198.210 7.71E-03 1.27E-01 1.17E-01 1.42E-01 2.24E-01
65 singlet -70.675014 6.26 50499 198.025 2.47E-02 1.94E-01 -2.91E-01 -1.95E-01 4.01E-01
66 singlet -70.674197 6.28 50678 197.325 6.35E-03 -1.89E-01 -7.25E-02 -8.71E-03 2.03E-01
67 singlet -70.673795 6.29 50767 196.981 3.21E-03 3.64E-02 -2.19E-02 1.37E-01 1.44E-01
68 singlet -70.673640 6.30 50801 196.849 1.68E-02 1.19E-01 1.83E-01 2.48E-01 3.30E-01
69 singlet -70.672952 6.32 50952 196.267 4.54E-03 -1.59E-01 6.07E-02 -9.74E-03 1.71E-01
70 singlet -70.672819 6.32 50981 196.154 2.64E-03 8.48E-02 -7.83E-02 6.12E-02 1.30E-01
71 singlet -70.672415 6.33 51070 195.813 2.36E-02 -1.08E-01 3.71E-01 -4.77E-02 3.90E-01
72 singlet -70.672228 6.34 51111 195.656 4.06E-02 -1.09E-01 4.03E-01 2.94E-01 5.11E-01
73 singlet -70.670694 6.38 51447 194.375 2.21E-03 -5.47E-02 2.40E-02 -1.02E-01 1.18E-01
74 singlet -70.670408 6.39 51510 194.138 4.01E-04 2.91E-03 -1.43E-02 4.84E-02 5.05E-02
75 singlet -70.670277 6.39 51539 194.030 5.25E-03 -9.91E-02 -5.69E-02 -1.43E-01 1.83E-01
76 singlet -70.669949 6.40 51611 193.760 5.00E-03 -6.06E-03 1.27E-01 1.25E-01 1.78E-01
77 singlet -70.668766 6.43 51870 192.790 7.97E-03 1.49E-01 -3.49E-03 -1.68E-01 2.24E-01
78 singlet -70.668334 6.44 51965 192.438 4.97E-03 -1.38E-01 -5.07E-02 -9.90E-02 1.77E-01
79 singlet -70.668139 6.45 52008 192.280 2.24E-03 -3.01E-02 1.38E-02 1.14E-01 1.19E-01
80 singlet -70.667822 6.46 52078 192.023 7.71E-03 2.09E-01 6.95E-02 3.06E-03 2.20E-01
81 singlet -70.667763 6.46 52091 191.975 1.22E-03 -3.94E-02 5.39E-02 5.72E-02 8.80E-02
82 singlet -70.667583 6.46 52130 191.830 4.06E-04 -3.11E-02 1.49E-02 3.70E-02 5.05E-02
83 singlet -70.666702 6.49 52323 191.121 2.48E-03 -8.17E-02 9.43E-02 4.98E-03 1.24E-01
84 singlet -70.665790 6.51 52524 190.392 4.84E-04 -8.18E-03 -2.62E-02 4.77E-02 5.51E-02
85 singlet -70.664470 6.55 52813 189.348 2.30E-03 -1.05E-01 -9.19E-03 5.53E-02 1.19E-01
86 singlet -70.663017 6.59 53132 188.212 2.51E-02 3.55E-01 1.67E-01 3.40E-02 3.94E-01
87 singlet -70.662347 6.61 53279 187.692 3.55E-02 1.66E-01 4.38E-01 -3.58E-03 4.68E-01
88 singlet -70.661448 6.63 53477 186.999 9.34E-02 -6.92E-01 2.58E-01 -1.72E-01 7.58E-01
89 singlet -70.660809 6.65 53617 186.511 1.53E-02 -1.21E-01 2.19E-01 1.76E-01 3.06E-01
90 singlet -70.660680 6.65 53645 186.412 7.44E-03 -1.36E-01 1.54E-01 -5.52E-02 2.13E-01
91 singlet -70.660048 6.67 53784 185.931 2.40E-02 -1.73E-01 3.41E-01 -1.87E-02 3.84E-01
92 singlet -70.659480 6.68 53908 185.502 4.12E-03 1.37E-02 8.51E-02 -1.33E-01 1.58E-01
93 singlet -70.658836 6.70 54050 185.016 1.64E-02 1.65E-01 2.06E-01 -1.73E-01 3.16E-01
94 singlet -70.658374 6.71 54151 184.670 6.66E-02 -3.42E-01 -2.12E-01 4.93E-01 6.36E-01
95 singlet -70.658004 6.72 54233 184.393 1.05E-01 3.48E-01 7.08E-01 -1.38E-01 8.01E-01
96 singlet -70.657698 6.73 54300 184.165 1.15E-01 -7.11E-01 -1.70E-02 -4.37E-01 8.35E-01
97 singlet -70.657575 6.74 54327 184.074 1.06E-01 5.66E-01 4.56E-01 -3.42E-01 8.04E-01
98 singlet -70.657300 6.74 54387 183.869 2.30E-02 -1.22E-01 -2.34E-01 2.64E-01 3.73E-01
99 singlet -70.656658 6.76 54528 183.394 4.65E-01 -4.15E-01 1.38 -8.49E-01 1.67
100 singlet -70.656273 6.77 54612 183.110 8.61E-02 -3.74E-02 6.35E-01 -3.37E-01 7.20E-01
101 singlet -70.655933 6.78 54687 182.861 1.86E-02 1.29E-04 1.94E-01 -2.72E-01 3.34E-01
102 singlet -70.655513 6.79 54779 182.553 4.74E-02 -5.18E-01 -7.57E-02 1.01E-01 5.33E-01
103 singlet -70.655185 6.80 54851 182.313 2.13E-01 5.56E-01 8.86E-01 -4.28E-01 1.13
104 singlet -70.654888 6.81 54916 182.097 1.13E-01 5.11E-01 -5.07E-01 4.02E-01 8.25E-01
105 singlet -70.654577 6.82 54985 181.871 3.79E-02 -3.81E-01 -2.81E-01 4.30E-02 4.76E-01
106 singlet -70.654482 6.82 55005 181.802 1.81E-03 8.92E-02 -2.12E-02 -4.95E-02 1.04E-01
107 singlet -70.653853 6.84 55144 181.347 5.53E-03 1.11E-01 1.12E-01 -9.01E-02 1.81E-01
108 singlet -70.653403 6.85 55242 181.023 3.36E-02 2.23E-02 4.15E-01 -1.66E-01 4.47E-01
109 singlet -70.653146 6.86 55299 180.838 8.00E-03 1.59E-01 -2.04E-02 1.47E-01 2.18E-01
110 singlet -70.652908 6.86 55351 180.668 2.22E-02 -4.78E-02 -3.49E-01 -8.92E-02 3.63E-01
111 singlet -70.652664 6.87 55405 180.492 1.76E-02 -2.36E-01 -7.69E-02 2.07E-01 3.23E-01
112 singlet -70.652423 6.88 55457 180.321 1.62E-02 1.55E-02 2.96E-01 -9.10E-02 3.10E-01
113 singlet -70.652313 6.88 55482 180.242 1.36E-02 1.99E-01 1.64E-01 1.18E-01 2.84E-01
114 singlet -70.651932 6.89 55565 179.971 1.71E-02 -6.25E-02 3.00E-01 -8.38E-02 3.18E-01
115 singlet -70.651647 6.90 55628 179.768 1.75E-02 -2.46E-01 -5.51E-02 1.99E-01 3.22E-01
116 singlet -70.650778 6.92 55818 179.154 2.59E-02 -7.55E-02 -3.06E-01 2.30E-01 3.91E-01
117 singlet -70.650630 6.92 55851 179.050 2.14E-01 -5.01E-01 8.74E-01 -4.95E-01 1.12
118 singlet -70.650497 6.93 55880 178.957 2.35E-02 -1.27E-01 -1.63E-01 -3.09E-01 3.72E-01
119 singlet -70.650311 6.93 55921 178.826 4.96E-02 -1.60E-01 4.40E-01 2.69E-01 5.40E-01
120 singlet -70.650015 6.94 55986 178.618 1.28E-01 4.00E-01 -7.49E-01 1.91E-01 8.70E-01
121 singlet -70.649755 6.95 56043 178.436 1.22E-01 3.17E-01 -6.00E-01 5.05E-01 8.47E-01
122 singlet -70.649633 6.95 56070 178.351 3.92E-03 1.06E-01 -1.06E-01 1.89E-02 1.51E-01
123 singlet -70.649205 6.96 56164 178.053 1.49E-02 -6.21E-02 2.84E-01 -5.52E-02 2.96E-01
124 singlet -70.648881 6.97 56235 177.828 1.41E-02 7.65E-02 -5.00E-02 -2.72E-01 2.87E-01
125 singlet -70.648218 6.99 56380 177.369 5.85E-01 4.62E-01 -1.48 -1.00 1.84
126 singlet -70.648094 6.99 56407 177.283 8.88E-02 -4.73E-02 3.76E-01 6.11E-01 7.19E-01
127 singlet -70.647391 7.01 56562 176.800 5.97E-02 1.31E-01 -4.28E-01 -3.83E-01 5.89E-01
128 singlet -70.647114 7.02 56622 176.610 4.49E-02 -1.24E-01 4.95E-01 1.60E-02 5.11E-01
129 singlet -70.646594 7.03 56737 176.255 2.40E-02 5.75E-02 -3.22E-01 -1.78E-01 3.73E-01
130 singlet -70.645973 7.05 56873 175.832 6.45E-02 -2.87E-02 -5.74E-01 -2.06E-01 6.11E-01
131 singlet -70.644831 7.08 57124 175.061 5.31E-03 -1.34E-03 1.50E-01 8.88E-02 1.75E-01
132 singlet -70.644566 7.09 57182 174.883 3.36E-03 3.13E-02 -1.35E-01 8.85E-03 1.39E-01
133 singlet -70.644057 7.10 57293 174.542 2.07E-02 -2.40E-01 -2.35E-01 -7.90E-02 3.45E-01
134 singlet -70.643475 7.12 57421 174.153 2.40E-02 6.47E-02 1.82E-01 3.17E-01 3.71E-01
135 singlet -70.642893 7.14 57549 173.767 1.26E-02 2.47E-01 7.92E-02 -6.94E-02 2.68E-01
136 singlet -70.641675 7.17 57816 172.964 1.59E-02 -4.62E-02 -2.53E-01 -1.55E-01 3.01E-01
137 singlet -70.641378 7.18 57881 172.769 8.02E-03 1.56E-01 5.53E-03 -1.45E-01 2.13E-01
138 singlet -70.641262 7.18 57907 172.693 1.01E-02 2.27E-01 -7.38E-02 2.40E-02 2.40E-01
139 singlet -70.640347 7.20 58108 172.096 5.32E-04 -4.21E-03 -4.61E-02 2.94E-02 5.48E-02
140 singlet -70.640089 7.21 58164 171.928 8.33E-03 -1.21E-01 -9.18E-02 -1.54E-01 2.17E-01
141 singlet -70.639566 7.23 58279 171.590 2.94E-02 -3.10E-01 9.82E-02 -2.45E-01 4.07E-01
142 singlet -70.639467 7.23 58301 171.526 7.03E-02 6.08E-01 1.39E-01 8.83E-02 6.30E-01
143 singlet -70.638802 7.25 58447 171.097 9.54E-03 2.21E-01 6.32E-02 2.43E-02 2.31E-01
144 singlet -70.638593 7.25 58493 170.963 3.29E-02 -3.82E-01 -1.96E-01 2.31E-02 4.30E-01
145 singlet -70.638469 7.26 58520 170.884 6.06E-03 1.79E-01 2.56E-02 3.48E-02 1.84E-01
146 singlet -70.638122 7.26 58596 170.662 3.06E-02 2.83E-01 -2.82E-01 1.09E-01 4.14E-01
147 singlet -70.637384 7.28 58758 170.191 6.12E-03 -1.45E-01 3.04E-02 -1.09E-01 1.85E-01
148 singlet -70.636695 7.30 58909 169.754 1.74E-02 3.09E-01 -3.70E-02 -8.76E-03 3.11E-01
149 singlet -70.636625 7.31 58925 169.710 3.07E-02 3.52E-01 2.15E-01 -3.36E-02 4.14E-01
150 singlet -70.636399 7.31 58974 169.567 4.69E-03 -5.47E-02 -1.22E-01 9.10E-02 1.61E-01
151 singlet -70.636047 7.32 59051 169.346 9.19E-03 -1.08E-01 9.46E-02 1.74E-01 2.26E-01
152 singlet -70.635815 7.33 59102 169.200 6.00E-03 8.04E-02 -7.11E-02 1.47E-01 1.82E-01
153 singlet -70.635434 7.34 59186 168.960 1.37E-02 -1.27E-01 3.43E-02 -2.42E-01 2.76E-01
154 singlet -70.635157 7.35 59247 168.787 5.87E-03 -5.19E-02 1.13E-01 -1.30E-01 1.80E-01
155 singlet -70.634670 7.36 59354 168.483 7.17E-03 -1.46E-01 -4.35E-02 -1.28E-01 1.99E-01
156 singlet -70.634505 7.36 59390 168.381 6.10E-03 8.09E-02 3.16E-02 1.62E-01 1.83E-01
157 singlet -70.634403 7.37 59412 168.317 7.96E-04 1.97E-03 1.56E-02 -6.45E-02 6.64E-02
158 singlet -70.634163 7.37 59465 168.168 5.45E-03 4.00E-02 -6.47E-02 -1.56E-01 1.73E-01
159 singlet -70.633875 7.38 59528 167.990 2.99E-03 -2.74E-03 4.24E-02 -1.21E-01 1.28E-01
160 singlet -70.633369 7.39 59639 167.677 3.79E-02 -3.34E-01 -2.65E-01 1.66E-01 4.57E-01
161 singlet -70.633045 7.40 59710 167.477 1.03E-03 3.45E-02 -6.71E-02 2.93E-03 7.55E-02
162 singlet -70.632548 7.42 59819 167.171 1.42E-03 -7.72E-02 2.97E-02 3.10E-02 8.84E-02
163 singlet -70.632139 7.43 59909 166.921 3.57E-03 -6.70E-02 2.86E-02 -1.19E-01 1.40E-01
164 singlet -70.631958 7.43 59949 166.810 5.15E-03 -8.75E-02 1.32E-01 -5.50E-02 1.68E-01
165 singlet -70.631837 7.44 59975 166.737 1.01E-02 -1.01E-01 1.36E-01 -1.63E-01 2.35E-01
166 singlet -70.631716 7.44 60002 166.663 1.48E-03 8.08E-02 -3.80E-02 1.21E-02 9.01E-02
167 singlet -70.631566 7.44 60035 166.572 1.10E-02 1.05E-02 -2.26E-01 9.43E-02 2.45E-01
168 singlet -70.630990 7.46 60161 166.221 1.94E-03 -2.62E-02 -8.30E-02 5.54E-02 1.03E-01
169 singlet -70.630751 7.47 60214 166.077 2.42E-03 -8.14E-02 8.05E-02 1.25E-02 1.15E-01
170 singlet -70.630641 7.47 60238 166.010 1.46E-03 -2.67E-02 6.60E-02 5.39E-02 8.93E-02
171 singlet -70.630294 7.48 60314 165.801 2.52E-03 3.33E-02 -1.11E-01 1.48E-02 1.17E-01
172 singlet -70.629511 7.50 60486 165.330 1.01E-03 -1.98E-02 5.89E-02 4.04E-02 7.42E-02
173 singlet -70.629358 7.50 60519 165.238 2.66E-03 -5.99E-02 5.20E-02 -9.05E-02 1.20E-01
174 singlet -70.628894 7.52 60621 164.960 3.00E-03 6.82E-02 8.42E-02 6.75E-02 1.27E-01
175 singlet -70.628633 7.52 60679 164.805 1.39E-02 -2.57E-01 -7.89E-02 5.52E-02 2.75E-01
176 singlet -70.628496 7.53 60709 164.723 2.37E-02 -2.60E-01 2.41E-01 4.63E-02 3.58E-01
177 singlet -70.627945 7.54 60830 164.395 1.01E-02 9.37E-02 2.10E-01 4.01E-02 2.34E-01
178 singlet -70.627687 7.55 60886 164.242 1.97E-02 4.08E-02 2.66E-01 -1.85E-01 3.27E-01
179 singlet -70.627283 7.56 60975 164.003 1.62E-02 2.86E-01 6.64E-02 -3.33E-02 2.96E-01
180 singlet -70.626779 7.57 61086 163.707 2.47E-02 -1.83E-01 3.12E-01 -4.49E-02 3.65E-01
181 singlet -70.626550 7.58 61136 163.572 4.85E-02 7.39E-02 5.00E-01 7.78E-02 5.11E-01
182 singlet -70.626227 7.59 61207 163.382 8.45E-03 -1.48E-01 -1.49E-01 -3.13E-02 2.13E-01
183 singlet -70.625606 7.61 61343 163.020 3.15E-02 3.89E-01 1.33E-01 7.79E-03 4.11E-01
184 singlet -70.625150 7.62 61443 162.754 2.07E-03 -3.04E-02 -9.47E-02 3.45E-02 1.05E-01
185 singlet -70.624553 7.63 61574 162.408 4.50E-03 5.86E-02 1.43E-01 3.26E-03 1.55E-01
186 singlet -70.624282 7.64 61634 162.251 1.19E-02 2.33E-01 7.29E-02 6.42E-02 2.52E-01
187 singlet -70.624157 7.64 61661 162.179 4.67E-03 -1.23E-01 7.13E-02 6.77E-02 1.57E-01
188 singlet -70.623677 7.66 61766 161.902 5.16E-03 -9.58E-02 -1.06E-01 -8.41E-02 1.65E-01
189 singlet -70.623405 7.67 61826 161.746 7.04E-03 7.16E-02 1.78E-01 -1.80E-02 1.93E-01
190 singlet -70.622987 7.68 61918 161.506 7.32E-03 3.48E-02 -6.71E-02 1.82E-01 1.97E-01
191 singlet -70.622840 7.68 61950 161.422 2.10E-03 -4.83E-02 -7.92E-02 5.04E-02 1.05E-01
192 singlet -70.622795 7.68 61960 161.397 4.99E-03 -7.73E-02 -5.31E-02 1.33E-01 1.62E-01
193 singlet -70.622305 7.70 62067 161.117 3.20E-04 2.21E-02 6.81E-03 3.40E-02 4.12E-02
194 singlet -70.622233 7.70 62083 161.075 9.39E-03 2.12E-01 4.09E-02 -5.60E-02 2.23E-01
195 singlet -70.621867 7.71 62164 160.867 9.76E-03 -2.06E-01 -2.07E-02 -9.34E-02 2.27E-01
196 singlet -70.621637 7.71 62214 160.737 1.19E-02 -1.41E-01 1.07E-01 -1.77E-01 2.51E-01
197 singlet -70.620879 7.73 62380 160.309 2.54E-03 3.80E-02 -2.19E-03 -1.09E-01 1.15E-01
198 singlet -70.620558 7.74 62451 160.127 2.07E-02 3.04E-01 1.28E-01 4.95E-03 3.30E-01
199 singlet -70.619917 7.76 62592 159.767 9.02E-03 1.90E-01 9.34E-02 -5.10E-02 2.17E-01
200 singlet -70.619260 7.78 62736 159.401 1.97E-03 -4.93E-02 -8.27E-02 3.26E-02 1.01E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.12Osc. strength : 1.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7151 101a -1.1037 2.63
96a -6.7151 102a -0.8899 33.03
96a -6.7151 103a -0.7105 2.04
97a -6.6938 101a -1.1037 54.15
97a -6.6938 102a -0.8899 3.29
98a -6.6361 102a -0.8899 1.06
99a -6.3021 101a -1.1037 1.38

2 singlet∆E (eV): 4.12Osc. strength : 1.41E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7151 101a -1.1037 53.08
96a -6.7151 102a -0.8899 2.3
97a -6.6938 101a -1.1037 1.99
97a -6.6938 102a -0.8899 35.89
97a -6.6938 103a -0.7105 2.02
98a -6.6361 101a -1.1037 1.7

3 singlet∆E (eV): 4.25Osc. strength : 4.54E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.3021 101a -1.1037 1.3
100a -6.0971 101a -1.1037 94.84

4 singlet∆E (eV): 4.50Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.3021 101a -1.1037 11.46
100a -6.0971 102a -0.8899 34.69
100a -6.0971 103a -0.7105 48.9

5 singlet∆E (eV): 4.56Osc. strength : 4.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.3021 101a -1.1037 77.6
100a -6.0971 101a -1.1037 1.05
100a -6.0971 103a -0.7105 16.42

6 singlet∆E (eV): 4.60Osc. strength : 1.06E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.3021 101a -1.1037 5.52
100a -6.0971 102a -0.8899 61.19
100a -6.0971 103a -0.7105 28.26

7 singlet∆E (eV): 4.71Osc. strength : 4.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.3021 102a -0.8899 55.23
99a -6.3021 103a -0.7105 39.06
100a -6.0971 104a -0.5099 1.22

8 singlet∆E (eV): 4.78Osc. strength : 1.05E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 101a -1.1037 1.48
90a -8.3930 102a -0.8899 1.24
93a -7.4096 103a -0.7105 1.8
98a -6.6361 103a -0.7105 1.35
99a -6.3021 102a -0.8899 2.31
99a -6.3021 103a -0.7105 9.85
100a -6.0971 104a -0.5099 76.33

9 singlet∆E (eV): 4.82Osc. strength : 4.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.3021 102a -0.8899 37.59
99a -6.3021 103a -0.7105 44.68
99a -6.3021 104a -0.5099 1.32
100a -6.0971 104a -0.5099 11.74

10 singlet∆E (eV): 4.92Osc. strength : 1.84E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4096 101a -1.1037 1.35
96a -6.7151 101a -1.1037 1.72
98a -6.6361 101a -1.1037 84.25
99a -6.3021 104a -0.5099 4.62

11 singlet∆E (eV): 4.94Osc. strength : 4.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7151 103a -0.7105 1.16
98a -6.6361 101a -1.1037 5.48
98a -6.6361 103a -0.7105 5.14
99a -6.3021 104a -0.5099 72.39
99a -6.3021 105a -0.2328 1.15
100a -6.0971 105a -0.2328 2.69

12 singlet∆E (eV): 5.01Osc. strength : 6.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1440 104a -0.5099 1.96
97a -6.6938 103a -0.7105 1.05
98a -6.6361 102a -0.8899 34.47
98a -6.6361 103a -0.7105 47.27
99a -6.3021 104a -0.5099 5.32
100a -6.0971 105a -0.2328 1.83

13 singlet∆E (eV): 5.04Osc. strength : 6.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3463 107a 0.0891 1.8
96a -6.7151 103a -0.7105 5.16
97a -6.6938 104a -0.5099 1.05
98a -6.6361 102a -0.8899 4.89
98a -6.6361 104a -0.5099 1.36
99a -6.3021 104a -0.5099 3.06
99a -6.3021 105a -0.2328 12.43
100a -6.0971 105a -0.2328 60.38

14 singlet∆E (eV): 5.09Osc. strength : 3.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7151 102a -0.8899 2.62
96a -6.7151 103a -0.7105 25.28
96a -6.7151 104a -0.5099 14.08
97a -6.6938 102a -0.8899 2.2
97a -6.6938 103a -0.7105 33.53
98a -6.6361 102a -0.8899 10.05
98a -6.6361 104a -0.5099 2.48
99a -6.3021 104a -0.5099 1.56
100a -6.0971 105a -0.2328 2.29

15 singlet∆E (eV): 5.11Osc. strength : 5.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7151 102a -0.8899 1.68
96a -6.7151 103a -0.7105 2.27
96a -6.7151 104a -0.5099 4.12
97a -6.6938 102a -0.8899 3.09
97a -6.6938 103a -0.7105 15.89
97a -6.6938 104a -0.5099 11.18
98a -6.6361 102a -0.8899 26.65
98a -6.6361 103a -0.7105 23.87
99a -6.3021 105a -0.2328 1.26
100a -6.0971 105a -0.2328 1.03

16 singlet∆E (eV): 5.12Osc. strength : 3.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7151 102a -0.8899 1.22
96a -6.7151 103a -0.7105 27.57
97a -6.6938 103a -0.7105 9
97a -6.6938 104a -0.5099 16.78
98a -6.6361 102a -0.8899 10.86
98a -6.6361 103a -0.7105 10.71
98a -6.6361 104a -0.5099 3.22
100a -6.0971 105a -0.2328 12.71

17 singlet∆E (eV): 5.15Osc. strength : 3.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3463 107a 0.0891 1.35
96a -6.7151 103a -0.7105 3.28
97a -6.6938 104a -0.5099 1.32
98a -6.6361 102a -0.8899 3.5
98a -6.6361 104a -0.5099 2.79
98a -6.6361 108a 0.1116 1.05
99a -6.3021 105a -0.2328 26.71
100a -6.0971 105a -0.2328 7.6
100a -6.0971 106a -0.1457 42.78

18 singlet∆E (eV): 5.15Osc. strength : 3.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3463 107a 0.0891 1.31
96a -6.7151 103a -0.7105 2.01
97a -6.6938 104a -0.5099 1.31
98a -6.6361 104a -0.5099 2.94
98a -6.6361 108a 0.1116 1.44
99a -6.3021 105a -0.2328 28.51
99a -6.3021 106a -0.1457 1.26
100a -6.0971 105a -0.2328 7.26
100a -6.0971 106a -0.1457 44.81

19 singlet∆E (eV): 5.25Osc. strength : 3.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1440 103a -0.7105 4.57
96a -6.7151 104a -0.5099 1.93
98a -6.6361 103a -0.7105 1.99
98a -6.6361 104a -0.5099 68.62
98a -6.6361 105a -0.2328 1.69
99a -6.3021 104a -0.5099 4.19
99a -6.3021 105a -0.2328 6.7

20 singlet∆E (eV): 5.27Osc. strength : 7.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7151 101a -1.1037 13.23
96a -6.7151 102a -0.8899 11.42
97a -6.6938 101a -1.1037 28.16
97a -6.6938 102a -0.8899 38.97
97a -6.6938 103a -0.7105 2.25
97a -6.6938 104a -0.5099 1.56

21 singlet∆E (eV): 5.29Osc. strength : 2.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7151 101a -1.1037 26.51
96a -6.7151 102a -0.8899 44.55
96a -6.7151 103a -0.7105 1.46
97a -6.6938 101a -1.1037 12.21
97a -6.6938 102a -0.8899 12.64

22 singlet∆E (eV): 5.36Osc. strength : 2.93E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4096 102a -0.8899 4.87
94a -7.3463 102a -0.8899 1.38
95a -7.1440 101a -1.1037 80.68
95a -7.1440 102a -0.8899 1.26
100a -6.0971 108a 0.1116 1.1

23 singlet∆E (eV): 5.37Osc. strength : 4.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1440 101a -1.1037 2.45
98a -6.6361 106a -0.1457 11.26
98a -6.6361 109a 0.2295 1.11
99a -6.3021 106a -0.1457 27.81
99a -6.3021 107a 0.0891 1.46
100a -6.0971 107a 0.0891 20.4
100a -6.0971 108a 0.1116 27.08
100a -6.0971 109a 0.2295 1.92

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.3021 106a -0.1457 1.6
99a -6.3021 107a 0.0891 1.77
100a -6.0971 107a 0.0891 62.32
100a -6.0971 108a 0.1116 28.27

25 singlet∆E (eV): 5.46Osc. strength : 4.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -6.6361 106a -0.1457 7.25
99a -6.3021 106a -0.1457 37.28
99a -6.3021 109a 0.2295 20.23
100a -6.0971 107a 0.0891 3.81
100a -6.0971 108a 0.1116 18.61
100a -6.0971 109a 0.2295 4.75

26 singlet∆E (eV): 5.51Osc. strength : 1.00E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4096 101a -1.1037 30.03
94a -7.3463 101a -1.1037 18.5
94a -7.3463 102a -0.8899 1.64
95a -7.1440 102a -0.8899 39.15

27 singlet∆E (eV): 5.59Osc. strength : 4.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7151 103a -0.7105 14.3
96a -6.7151 104a -0.5099 9.13
97a -6.6938 103a -0.7105 24.05
97a -6.6938 104a -0.5099 44.88
98a -6.6361 104a -0.5099 1.45

28 singlet∆E (eV): 5.60Osc. strength : 3.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4096 101a -1.1037 9.5
93a -7.4096 102a -0.8899 1.61
94a -7.3463 101a -1.1037 60.58
95a -7.1440 101a -1.1037 2.91
95a -7.1440 102a -0.8899 8.69
95a -7.1440 103a -0.7105 1.78
98a -6.6361 105a -0.2328 7.21
99a -6.3021 105a -0.2328 1.42

29 singlet∆E (eV): 5.62Osc. strength : 6.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4096 101a -1.1037 3
93a -7.4096 105a -0.2328 2.23
94a -7.3463 101a -1.1037 6.56
94a -7.3463 105a -0.2328 1.23
95a -7.1440 103a -0.7105 1.18
96a -6.7151 104a -0.5099 1.38
98a -6.6361 104a -0.5099 1.68
98a -6.6361 105a -0.2328 68.06
99a -6.3021 105a -0.2328 3.06
99a -6.3021 107a 0.0891 3.88

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3463 101a -1.1037 1.98
96a -6.7151 103a -0.7105 2.76
96a -6.7151 104a -0.5099 19.52
96a -6.7151 106a -0.1457 13.63
96a -6.7151 107a 0.0891 2.08
96a -6.7151 108a 0.1116 16.5
97a -6.6938 103a -0.7105 2.96
97a -6.6938 104a -0.5099 2.4
97a -6.6938 106a -0.1457 19.08
97a -6.6938 108a 0.1116 1.72

31 singlet∆E (eV): 5.64Osc. strength : 7.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7151 103a -0.7105 1.9
96a -6.7151 104a -0.5099 2.59
96a -6.7151 106a -0.1457 18.51
96a -6.7151 107a 0.0891 1.9
96a -6.7151 108a 0.1116 1.81
96a -6.7151 109a 0.2295 1.65
97a -6.6938 104a -0.5099 3.73
97a -6.6938 106a -0.1457 27.64
97a -6.6938 107a 0.0891 8.43
97a -6.6938 108a 0.1116 16.05

32 singlet∆E (eV): 5.65Osc. strength : 2.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7151 103a -0.7105 7.5
96a -6.7151 104a -0.5099 41.56
96a -6.7151 106a -0.1457 13.31
96a -6.7151 108a 0.1116 5.02
97a -6.6938 103a -0.7105 4.75
97a -6.6938 104a -0.5099 8.08
97a -6.6938 106a -0.1457 1.37
97a -6.6938 108a 0.1116 4.47
99a -6.3021 106a -0.1457 1.19
99a -6.3021 108a 0.1116 1.85

33 singlet∆E (eV): 5.67Osc. strength : 8.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4096 101a -1.1037 29.01
94a -7.3463 102a -0.8899 1.65
95a -7.1440 102a -0.8899 24.49
95a -7.1440 103a -0.7105 29.16
98a -6.6361 104a -0.5099 2.29
98a -6.6361 105a -0.2328 3.12

34 singlet∆E (eV): 5.70Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7151 106a -0.1457 1.61
96a -6.7151 108a 0.1116 3.19
97a -6.6938 106a -0.1457 4.28
98a -6.6361 105a -0.2328 1.43
98a -6.6361 106a -0.1457 1.79
99a -6.3021 106a -0.1457 20.07
99a -6.3021 107a 0.0891 4.72
99a -6.3021 109a 0.2295 22.02
99a -6.3021 112a 0.6680 1.21
99a -6.3021 113a 0.7611 1.17

35 singlet∆E (eV): 5.74Osc. strength : 3.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4096 101a -1.1037 16.49
93a -7.4096 104a -0.5099 1.83
94a -7.3463 101a -1.1037 1.09
95a -7.1440 102a -0.8899 16.4
95a -7.1440 103a -0.7105 42.69
98a -6.6361 104a -0.5099 1.66
99a -6.3021 107a 0.0891 8.18
99a -6.3021 108a 0.1116 1.12

36 singlet∆E (eV): 5.76Osc. strength : 5.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -6.6361 106a -0.1457 4.84
99a -6.3021 107a 0.0891 5.07
99a -6.3021 109a 0.2295 18.24
100a -6.0971 106a -0.1457 1.06
100a -6.0971 107a 0.0891 4.81
100a -6.0971 108a 0.1116 2.7
100a -6.0971 109a 0.2295 24.94
100a -6.0971 110a 0.4256 27.42

37 singlet∆E (eV): 5.78Osc. strength : 6.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4096 102a -0.8899 2.08
95a -7.1440 106a -0.1457 4.18
96a -6.7151 106a -0.1457 1.27
98a -6.6361 107a 0.0891 1.98
98a -6.6361 108a 0.1116 4.85
99a -6.3021 107a 0.0891 17.18
99a -6.3021 108a 0.1116 22.11
99a -6.3021 109a 0.2295 2.07
100a -6.0971 110a 0.4256 24.7
100a -6.0971 112a 0.6680 4.23

38 singlet∆E (eV): 5.79Osc. strength : 2.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4096 101a -1.1037 3
93a -7.4096 105a -0.2328 1.35
94a -7.3463 104a -0.5099 1.32
94a -7.3463 105a -0.2328 1.73
95a -7.1440 102a -0.8899 1.64
95a -7.1440 103a -0.7105 5.05
98a -6.6361 105a -0.2328 3.28
98a -6.6361 108a 0.1116 3.24
99a -6.3021 107a 0.0891 35.55
99a -6.3021 108a 0.1116 8.27

39 singlet∆E (eV): 5.80Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4096 102a -0.8899 2.54
93a -7.4096 103a -0.7105 3.4
94a -7.3463 101a -1.1037 1.71
94a -7.3463 102a -0.8899 61.78
94a -7.3463 103a -0.7105 8.46
95a -7.1440 101a -1.1037 2.28
95a -7.1440 104a -0.5099 2.4
98a -6.6361 106a -0.1457 2.22
99a -6.3021 108a 0.1116 5.91

40 singlet∆E (eV): 5.83Osc. strength : 2.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4096 102a -0.8899 6.41
93a -7.4096 103a -0.7105 1.23
94a -7.3463 102a -0.8899 8.23
94a -7.3463 103a -0.7105 4
96a -6.7151 106a -0.1457 2.27
98a -6.6361 106a -0.1457 17.97
98a -6.6361 107a 0.0891 3.11
99a -6.3021 108a 0.1116 16.76
99a -6.3021 109a 0.2295 6.22
99a -6.3021 111a 0.6209 2.18

41 singlet∆E (eV): 5.84Osc. strength : 2.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4096 102a -0.8899 61
94a -7.3463 101a -1.1037 3.17
94a -7.3463 103a -0.7105 7.87
95a -7.1440 101a -1.1037 2.98
98a -6.6361 102a -0.8899 1.02
98a -6.6361 106a -0.1457 7.42
98a -6.6361 107a 0.0891 1.42
99a -6.3021 109a 0.2295 2.94
100a -6.0971 108a 0.1116 1.08
100a -6.0971 109a 0.2295 1.12

42 singlet∆E (eV): 5.86Osc. strength : 5.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4096 102a -0.8899 1.57
94a -7.3463 103a -0.7105 3.97
98a -6.6361 106a -0.1457 29.83
99a -6.3021 108a 0.1116 15.48
99a -6.3021 113a 0.7611 1.15
100a -6.0971 108a 0.1116 5.47
100a -6.0971 109a 0.2295 4.8
100a -6.0971 110a 0.4256 24.11

43 singlet∆E (eV): 5.89Osc. strength : 2.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3344 101a -1.1037 2.03
91a -8.3344 103a -0.7105 5.02
91a -8.3344 104a -0.5099 1.76
93a -7.4096 102a -0.8899 10.14
94a -7.3463 102a -0.8899 13.99
94a -7.3463 103a -0.7105 52.81
94a -7.3463 104a -0.5099 2.24
98a -6.6361 106a -0.1457 1.34

44 singlet∆E (eV): 5.94Osc. strength : 6.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 101a -1.1037 1.96
90a -8.3930 102a -0.8899 1.94
91a -8.3344 103a -0.7105 3.42
92a -8.3064 101a -1.1037 10.07
92a -8.3064 103a -0.7105 19.03
92a -8.3064 104a -0.5099 16.75
92a -8.3064 105a -0.2328 1.03
93a -7.4096 103a -0.7105 12.05
94a -7.3463 102a -0.8899 1.54
94a -7.3463 103a -0.7105 3.99

45 singlet∆E (eV): 5.94Osc. strength : 4.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 101a -1.1037 2.61
90a -8.3930 102a -0.8899 1.29
91a -8.3344 103a -0.7105 4.6
91a -8.3344 104a -0.5099 1.63
92a -8.3064 101a -1.1037 2.49
92a -8.3064 103a -0.7105 8.42
92a -8.3064 104a -0.5099 8.27
94a -7.3463 103a -0.7105 3.36
94a -7.3463 104a -0.5099 1.84
95a -7.1440 104a -0.5099 30.54

46 singlet∆E (eV): 5.96Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3344 103a -0.7105 1.29
92a -8.3064 101a -1.1037 1.46
92a -8.3064 103a -0.7105 4.7
92a -8.3064 104a -0.5099 4.61
95a -7.1440 104a -0.5099 6.9
95a -7.1440 106a -0.1457 3.23
96a -6.7151 105a -0.2328 11.44
97a -6.6938 105a -0.2328 20.56
98a -6.6361 108a 0.1116 13.58
99a -6.3021 108a 0.1116 4.75

47 singlet∆E (eV): 5.96Osc. strength : 2.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3344 103a -0.7105 2.5
93a -7.4096 103a -0.7105 4.83
95a -7.1440 104a -0.5099 1.61
95a -7.1440 106a -0.1457 1.97
96a -6.7151 105a -0.2328 9.75
97a -6.6938 105a -0.2328 44.19
98a -6.6361 108a 0.1116 6.96
99a -6.3021 108a 0.1116 4.21
99a -6.3021 109a 0.2295 1.29
100a -6.0971 112a 0.6680 6.03

48 singlet∆E (eV): 5.98Osc. strength : 4.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3344 101a -1.1037 1.94
91a -8.3344 103a -0.7105 7.45
91a -8.3344 104a -0.5099 2.65
92a -8.3064 103a -0.7105 1.18
92a -8.3064 104a -0.5099 1.25
93a -7.4096 102a -0.8899 1.14
93a -7.4096 103a -0.7105 19.36
94a -7.3463 104a -0.5099 1.43
95a -7.1440 103a -0.7105 1.18
95a -7.1440 104a -0.5099 23.21

49 singlet∆E (eV): 5.98Osc. strength : 1.81E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3344 101a -1.1037 1.77
91a -8.3344 103a -0.7105 6.23
91a -8.3344 104a -0.5099 2.26
92a -8.3064 101a -1.1037 1.16
92a -8.3064 103a -0.7105 1.72
92a -8.3064 104a -0.5099 1.6
93a -7.4096 103a -0.7105 1.88
94a -7.3463 103a -0.7105 1.26
95a -7.1440 104a -0.5099 7.26
96a -6.7151 105a -0.2328 51.74

50 singlet∆E (eV): 5.99Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3344 101a -1.1037 1.41
91a -8.3344 103a -0.7105 4.67
91a -8.3344 104a -0.5099 1.46
93a -7.4096 104a -0.5099 1.1
93a -7.4096 107a 0.0891 1.22
94a -7.3463 103a -0.7105 2.24
94a -7.3463 104a -0.5099 1.45
94a -7.3463 105a -0.2328 1.2
95a -7.1440 104a -0.5099 3.05
95a -7.1440 105a -0.2328 1.22

51 singlet∆E (eV): 6.01Osc. strength : 5.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 101a -1.1037 1.79
90a -8.3930 102a -0.8899 2.61
91a -8.3344 101a -1.1037 7.01
91a -8.3344 103a -0.7105 17.67
91a -8.3344 104a -0.5099 5.5
92a -8.3064 103a -0.7105 2.09
92a -8.3064 104a -0.5099 1.63
93a -7.4096 103a -0.7105 39.03
94a -7.3463 102a -0.8899 3.33
94a -7.3463 103a -0.7105 1.59

52 singlet∆E (eV): 6.05Osc. strength : 3.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -6.6361 106a -0.1457 1.17
98a -6.6361 108a 0.1116 3.4
98a -6.6361 109a 0.2295 5.05
98a -6.6361 110a 0.4256 3.66
99a -6.3021 108a 0.1116 1.12
99a -6.3021 109a 0.2295 2.96
99a -6.3021 110a 0.4256 7.42
99a -6.3021 111a 0.6209 1.05
99a -6.3021 112a 0.6680 1.71
100a -6.0971 109a 0.2295 1.12

53 singlet∆E (eV): 6.10Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4096 106a -0.1457 1.17
94a -7.3463 104a -0.5099 16.03
95a -7.1440 108a 0.1116 1.08
98a -6.6361 108a 0.1116 4.12
98a -6.6361 110a 0.4256 3.11
99a -6.3021 110a 0.4256 30
99a -6.3021 111a 0.6209 1.73
99a -6.3021 113a 0.7611 2.12
100a -6.0971 111a 0.6209 8.17
100a -6.0971 112a 0.6680 8.52

54 singlet∆E (eV): 6.12Osc. strength : 3.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 101a -1.1037 1.03
90a -8.3930 101a -1.1037 1.52
93a -7.4096 104a -0.5099 4.43
94a -7.3463 103a -0.7105 1.33
94a -7.3463 104a -0.5099 61.96
94a -7.3463 105a -0.2328 2.25
95a -7.1440 104a -0.5099 2.54
98a -6.6361 104a -0.5099 1.12
98a -6.6361 110a 0.4256 1.45
99a -6.3021 110a 0.4256 3.05

55 singlet∆E (eV): 6.14Osc. strength : 9.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3930 101a -1.1037 5.03
93a -7.4096 104a -0.5099 67.28
93a -7.4096 105a -0.2328 1.18
94a -7.3463 104a -0.5099 2.85
95a -7.1440 103a -0.7105 1.65
98a -6.6361 104a -0.5099 1.29
98a -6.6361 108a 0.1116 1.37
100a -6.0971 112a 0.6680 5.46

56 singlet∆E (eV): 6.16Osc. strength : 2.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4096 106a -0.1457 4.64
94a -7.3463 106a -0.1457 1.29
95a -7.1440 106a -0.1457 2.05
95a -7.1440 107a 0.0891 1.26
95a -7.1440 108a 0.1116 4.92
98a -6.6361 107a 0.0891 3.98
98a -6.6361 108a 0.1116 3.23
98a -6.6361 109a 0.2295 1.87
98a -6.6361 112a 0.6680 5.41
99a -6.3021 111a 0.6209 1.04

57 singlet∆E (eV): 6.17Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3064 101a -1.1037 1.43
92a -8.3064 102a -0.8899 1.21
93a -7.4096 104a -0.5099 4.38
94a -7.3463 105a -0.2328 1.53
95a -7.1440 105a -0.2328 2.11
95a -7.1440 106a -0.1457 1.17
98a -6.6361 108a 0.1116 12.35
98a -6.6361 115a 0.9349 2.4
99a -6.3021 110a 0.4256 23.38
99a -6.3021 115a 0.9349 1.02

58 singlet∆E (eV): 6.19Osc. strength : 4.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3064 101a -1.1037 44.21
92a -8.3064 102a -0.8899 27.84
92a -8.3064 103a -0.7105 4.81
92a -8.3064 104a -0.5099 7.21
99a -6.3021 110a 0.4256 2.63
100a -6.0971 112a 0.6680 1.29
100a -6.0971 114a 0.7867 1.61

59 singlet∆E (eV): 6.21Osc. strength : 2.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3064 101a -1.1037 2.49
92a -8.3064 102a -0.8899 1.49
96a -6.7151 106a -0.1457 1.32
96a -6.7151 108a 0.1116 2.15
97a -6.6938 106a -0.1457 7.94
97a -6.6938 107a 0.0891 6.89
97a -6.6938 112a 0.6680 1.22
98a -6.6361 107a 0.0891 1.66
98a -6.6361 108a 0.1116 1.28
98a -6.6361 110a 0.4256 1.88

60 singlet∆E (eV): 6.21Osc. strength : 5.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3344 101a -1.1037 1.07
95a -7.1440 106a -0.1457 1.49
96a -6.7151 106a -0.1457 2.2
96a -6.7151 107a 0.0891 3.55
96a -6.7151 108a 0.1116 5.53
97a -6.6938 106a -0.1457 19.09
97a -6.6938 107a 0.0891 21.07
97a -6.6938 108a 0.1116 1.53
97a -6.6938 112a 0.6680 2.1
97a -6.6938 114a 0.7867 1.28

61 singlet∆E (eV): 6.23Osc. strength : 2.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 101a -1.1037 1.14
91a -8.3344 101a -1.1037 27.44
91a -8.3344 102a -0.8899 13.85
91a -8.3344 103a -0.7105 3.32
91a -8.3344 104a -0.5099 1.96
96a -6.7151 107a 0.0891 1.82
97a -6.6938 106a -0.1457 2.69
97a -6.6938 107a 0.0891 1.24
98a -6.6361 111a 0.6209 1.2
99a -6.3021 111a 0.6209 18.63

62 singlet∆E (eV): 6.23Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3344 101a -1.1037 4.3
91a -8.3344 102a -0.8899 2.07
95a -7.1440 106a -0.1457 1.43
96a -6.7151 106a -0.1457 24.72
96a -6.7151 108a 0.1116 19.21
96a -6.7151 110a 0.4256 1.3
96a -6.7151 112a 0.6680 4.63
96a -6.7151 115a 0.9349 1.31
97a -6.6938 106a -0.1457 4.38
97a -6.6938 108a 0.1116 11.19

63 singlet∆E (eV): 6.23Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3344 101a -1.1037 11.05
91a -8.3344 102a -0.8899 5.19
91a -8.3344 103a -0.7105 1.62
91a -8.3344 104a -0.5099 1.01
95a -7.1440 106a -0.1457 5.03
96a -6.7151 106a -0.1457 9.07
96a -6.7151 107a 0.0891 2.03
96a -6.7151 108a 0.1116 2.92
96a -6.7151 112a 0.6680 3.17
97a -6.6938 108a 0.1116 7.7

64 singlet∆E (eV): 6.26Osc. strength : 7.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3344 101a -1.1037 8.95
91a -8.3344 102a -0.8899 3.8
91a -8.3344 103a -0.7105 1.53
95a -7.1440 106a -0.1457 7.43
97a -6.6938 107a 0.0891 2.29
98a -6.6361 109a 0.2295 2.62
98a -6.6361 113a 0.7611 1.9
98a -6.6361 115a 0.9349 4.2
98a -6.6361 116a 0.9864 1.35
99a -6.3021 111a 0.6209 1.73

65 singlet∆E (eV): 6.26Osc. strength : 2.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7151 107a 0.0891 2.93
97a -6.6938 107a 0.0891 2.61
98a -6.6361 109a 0.2295 1.6
98a -6.6361 110a 0.4256 1.08
98a -6.6361 115a 0.9349 1.41
98a -6.6361 116a 0.9864 2.1
99a -6.3021 112a 0.6680 5.42
99a -6.3021 114a 0.7867 1.44
99a -6.3021 115a 0.9349 1.69
99a -6.3021 117a 1.0189 1.25

66 singlet∆E (eV): 6.28Osc. strength : 6.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1440 105a -0.2328 1.14
95a -7.1440 106a -0.1457 3.81
96a -6.7151 107a 0.0891 9.27
96a -6.7151 108a 0.1116 3.14
96a -6.7151 111a 0.6209 1.06
97a -6.6938 106a -0.1457 3.19
97a -6.6938 107a 0.0891 42.68
97a -6.6938 108a 0.1116 12.61
97a -6.6938 109a 0.2295 1.06
97a -6.6938 112a 0.6680 3.71

67 singlet∆E (eV): 6.29Osc. strength : 3.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1440 105a -0.2328 1.1
95a -7.1440 106a -0.1457 2.24
96a -6.7151 106a -0.1457 1.22
96a -6.7151 107a 0.0891 54.13
96a -6.7151 108a 0.1116 6.1
96a -6.7151 110a 0.4256 1.61
96a -6.7151 112a 0.6680 1.17
97a -6.6938 108a 0.1116 7.17
97a -6.6938 111a 0.6209 1.61
97a -6.6938 112a 0.6680 2.1

68 singlet∆E (eV): 6.30Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4096 106a -0.1457 3.02
94a -7.3463 106a -0.1457 4
95a -7.1440 106a -0.1457 1.05
95a -7.1440 108a 0.1116 2.82
96a -6.7151 107a 0.0891 1.76
97a -6.6938 107a 0.0891 2.72
98a -6.6361 107a 0.0891 2.46
98a -6.6361 108a 0.1116 4.51
98a -6.6361 109a 0.2295 3.45
98a -6.6361 113a 0.7611 1.4

69 singlet∆E (eV): 6.32Osc. strength : 4.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4096 106a -0.1457 2.51
93a -7.4096 108a 0.1116 2.63
94a -7.3463 105a -0.2328 1.21
94a -7.3463 106a -0.1457 2.31
94a -7.3463 108a 0.1116 1.79
95a -7.1440 105a -0.2328 4.61
95a -7.1440 106a -0.1457 36.34
96a -6.7151 107a 0.0891 1.4
96a -6.7151 108a 0.1116 1.04
97a -6.6938 108a 0.1116 1.38

70 singlet∆E (eV): 6.32Osc. strength : 2.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -6.6361 109a 0.2295 1.37
99a -6.3021 111a 0.6209 2.01
99a -6.3021 112a 0.6680 2.07
99a -6.3021 114a 0.7867 2.52
100a -6.0971 109a 0.2295 1.53
100a -6.0971 111a 0.6209 1.19
100a -6.0971 116a 0.9864 34.73
100a -6.0971 117a 1.0189 38.02

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4096 106a -0.1457 2.87
94a -7.3463 105a -0.2328 8.38
95a -7.1440 105a -0.2328 43.91
95a -7.1440 106a -0.1457 2.43
95a -7.1440 108a 0.1116 1.4
96a -6.7151 107a 0.0891 1.09
97a -6.6938 108a 0.1116 1.04
98a -6.6361 109a 0.2295 11.57
99a -6.3021 110a 0.4256 1.1
99a -6.3021 113a 0.7611 12.81

72 singlet∆E (eV): 6.34Osc. strength : 4.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4096 106a -0.1457 7.48
94a -7.3463 105a -0.2328 2.51
94a -7.3463 106a -0.1457 2.6
95a -7.1440 105a -0.2328 26.92
95a -7.1440 107a 0.0891 1.66
95a -7.1440 108a 0.1116 4.79
96a -6.7151 107a 0.0891 5.18
97a -6.6938 108a 0.1116 1.13
98a -6.6361 109a 0.2295 11.92
98a -6.6361 110a 0.4256 1.62

73 singlet∆E (eV): 6.38Osc. strength : 2.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7151 108a 0.1116 4.09
96a -6.7151 109a 0.2295 1.9
96a -6.7151 112a 0.6680 4.36
96a -6.7151 115a 0.9349 1.03
96a -6.7151 116a 0.9864 6.22
97a -6.6938 108a 0.1116 17.08
97a -6.6938 109a 0.2295 6.91
97a -6.6938 110a 0.4256 4.51
97a -6.6938 111a 0.6209 1.34
97a -6.6938 112a 0.6680 5.76

74 singlet∆E (eV): 6.39Osc. strength : 4.01E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7151 106a -0.1457 1.41
96a -6.7151 108a 0.1116 7.73
96a -6.7151 110a 0.4256 1.88
96a -6.7151 112a 0.6680 2.91
96a -6.7151 113a 0.7611 1.49
96a -6.7151 115a 0.9349 13.2
96a -6.7151 116a 0.9864 2.79
97a -6.6938 112a 0.6680 2.17
97a -6.6938 115a 0.9349 3.02
97a -6.6938 116a 0.9864 3.14

75 singlet∆E (eV): 6.39Osc. strength : 5.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7151 110a 0.4256 1.22
96a -6.7151 112a 0.6680 2.82
96a -6.7151 113a 0.7611 1.33
96a -6.7151 115a 0.9349 6.34
96a -6.7151 116a 0.9864 2.88
97a -6.6938 113a 0.7611 1.02
97a -6.6938 115a 0.9349 3.27
98a -6.6361 109a 0.2295 25.39
99a -6.3021 111a 0.6209 4.74
99a -6.3021 112a 0.6680 2.65

76 singlet∆E (eV): 6.40Osc. strength : 5.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4096 106a -0.1457 2.78
94a -7.3463 106a -0.1457 2.88
95a -7.1440 107a 0.0891 1.75
95a -7.1440 108a 0.1116 1.2
96a -6.7151 108a 0.1116 2.95
96a -6.7151 112a 0.6680 2.27
96a -6.7151 113a 0.7611 1.51
96a -6.7151 115a 0.9349 9.31
97a -6.6938 112a 0.6680 2.34
97a -6.6938 115a 0.9349 1.46

77 singlet∆E (eV): 6.43Osc. strength : 7.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 102a -0.8899 1.73
90a -8.3930 101a -1.1037 18.95
93a -7.4096 104a -0.5099 2.13
93a -7.4096 106a -0.1457 2
96a -6.7151 107a 0.0891 2.51
96a -6.7151 109a 0.2295 7.17
96a -6.7151 110a 0.4256 2.28
96a -6.7151 111a 0.6209 4.36
96a -6.7151 114a 0.7867 1.19
96a -6.7151 116a 0.9864 1.04

78 singlet∆E (eV): 6.44Osc. strength : 4.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3930 101a -1.1037 4.31
93a -7.4096 105a -0.2328 2.59
93a -7.4096 106a -0.1457 10.72
94a -7.3463 106a -0.1457 12.76
94a -7.3463 109a 0.2295 5
95a -7.1440 106a -0.1457 1.86
95a -7.1440 107a 0.0891 1.14
95a -7.1440 109a 0.2295 5.03
96a -6.7151 109a 0.2295 1.94
96a -6.7151 116a 0.9864 1.23

79 singlet∆E (eV): 6.45Osc. strength : 2.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 102a -0.8899 1.97
90a -8.3930 101a -1.1037 28.32
93a -7.4096 104a -0.5099 3.64
94a -7.3463 106a -0.1457 2.43
96a -6.7151 108a 0.1116 1.58
96a -6.7151 109a 0.2295 12.89
96a -6.7151 110a 0.4256 6.75
96a -6.7151 111a 0.6209 4.02
96a -6.7151 115a 0.9349 1.05
97a -6.6938 107a 0.0891 1.04

80 singlet∆E (eV): 6.46Osc. strength : 7.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3930 101a -1.1037 1.97
93a -7.4096 105a -0.2328 32.16
94a -7.3463 105a -0.2328 7.2
94a -7.3463 106a -0.1457 8.66
94a -7.3463 109a 0.2295 1.33
95a -7.1440 107a 0.0891 2.76
95a -7.1440 108a 0.1116 1.16
97a -6.6938 109a 0.2295 11.72
97a -6.6938 110a 0.4256 3.34
97a -6.6938 114a 0.7867 1.17

81 singlet∆E (eV): 6.46Osc. strength : 1.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3930 101a -1.1037 7.36
93a -7.4096 104a -0.5099 2.02
93a -7.4096 105a -0.2328 14.45
93a -7.4096 106a -0.1457 1.65
94a -7.3463 105a -0.2328 6.71
94a -7.3463 106a -0.1457 3.94
95a -7.1440 109a 0.2295 1.08
96a -6.7151 109a 0.2295 15.35
96a -6.7151 110a 0.4256 5.94
96a -6.7151 115a 0.9349 1.45

82 singlet∆E (eV): 6.46Osc. strength : 4.06E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3930 101a -1.1037 1.17
93a -7.4096 105a -0.2328 13.15
93a -7.4096 106a -0.1457 2.06
94a -7.3463 105a -0.2328 2.04
94a -7.3463 106a -0.1457 14.17
94a -7.3463 109a 0.2295 2.65
95a -7.1440 109a 0.2295 2.04
96a -6.7151 109a 0.2295 7.49
96a -6.7151 110a 0.4256 1.49
96a -6.7151 111a 0.6209 1.01

83 singlet∆E (eV): 6.49Osc. strength : 2.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3930 101a -1.1037 3.11
93a -7.4096 105a -0.2328 7.39
94a -7.3463 105a -0.2328 4.1
94a -7.3463 106a -0.1457 3.14
95a -7.1440 107a 0.0891 2.12
95a -7.1440 109a 0.2295 1.05
95a -7.1440 110a 0.4256 1.26
96a -6.7151 109a 0.2295 2.83
97a -6.6938 109a 0.2295 1.93
98a -6.6361 109a 0.2295 1.65

84 singlet∆E (eV): 6.51Osc. strength : 4.84E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7151 107a 0.0891 1.28
96a -6.7151 109a 0.2295 3.75
96a -6.7151 110a 0.4256 6.31
96a -6.7151 114a 0.7867 2.43
97a -6.6938 107a 0.0891 3.28
97a -6.6938 109a 0.2295 17.99
97a -6.6938 110a 0.4256 41.88
97a -6.6938 111a 0.6209 1.26
97a -6.6938 112a 0.6680 1.91
97a -6.6938 113a 0.7611 4.15

85 singlet∆E (eV): 6.55Osc. strength : 2.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7151 108a 0.1116 1.98
96a -6.7151 109a 0.2295 19.26
96a -6.7151 110a 0.4256 32.99
96a -6.7151 111a 0.6209 2.15
96a -6.7151 113a 0.7611 2.16
96a -6.7151 114a 0.7867 4.09
96a -6.7151 115a 0.9349 3.63
96a -6.7151 119a 1.2643 1.43
97a -6.6938 109a 0.2295 3.61
97a -6.6938 110a 0.4256 5.53

86 singlet∆E (eV): 6.59Osc. strength : 2.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4096 105a -0.2328 1.13
93a -7.4096 106a -0.1457 1.04
95a -7.1440 107a 0.0891 33.81
95a -7.1440 108a 0.1116 6.98
95a -7.1440 110a 0.4256 2.23
96a -6.7151 110a 0.4256 1.29
98a -6.6361 111a 0.6209 2.09
98a -6.6361 114a 0.7867 4.56
99a -6.3021 112a 0.6680 8.16
99a -6.3021 114a 0.7867 11.95

87 singlet∆E (eV): 6.61Osc. strength : 3.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 101a -1.1037 1.34
94a -7.3463 106a -0.1457 1.84
94a -7.3463 107a 0.0891 2.06
95a -7.1440 107a 0.0891 15.05
96a -6.7151 110a 0.4256 1.17
98a -6.6361 111a 0.6209 24.01
98a -6.6361 112a 0.6680 2.02
98a -6.6361 114a 0.7867 1.06
98a -6.6361 117a 1.0189 1.38
99a -6.3021 111a 0.6209 1.1

88 singlet∆E (eV): 6.63Osc. strength : 9.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1440 107a 0.0891 11.83
95a -7.1440 108a 0.1116 5.39
95a -7.1440 110a 0.4256 1.52
98a -6.6361 111a 0.6209 3.48
98a -6.6361 112a 0.6680 5.02
98a -6.6361 114a 0.7867 3.87
98a -6.6361 115a 0.9349 3.22
99a -6.3021 114a 0.7867 2.82
100a -6.0971 116a 0.9864 1.96
100a -6.0971 117a 1.0189 4.6

89 singlet∆E (eV): 6.65Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3064 101a -1.1037 4.64
92a -8.3064 102a -0.8899 10.41
92a -8.3064 104a -0.5099 1.08
93a -7.4096 106a -0.1457 5.73
95a -7.1440 107a 0.0891 1.34
96a -6.7151 110a 0.4256 3.11
98a -6.6361 111a 0.6209 7.22
98a -6.6361 112a 0.6680 7.87
98a -6.6361 117a 1.0189 2.99
99a -6.3021 114a 0.7867 3.28

90 singlet∆E (eV): 6.65Osc. strength : 7.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3930 101a -1.1037 1.2
92a -8.3064 101a -1.1037 20.89
92a -8.3064 102a -0.8899 46.24
92a -8.3064 104a -0.5099 5.44
93a -7.4096 106a -0.1457 1.57
98a -6.6361 112a 0.6680 1.87
99a -6.3021 114a 0.7867 1.81
99a -6.3021 116a 0.9864 2.58
99a -6.3021 117a 1.0189 6.35

91 singlet∆E (eV): 6.67Osc. strength : 2.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3930 101a -1.1037 1.17
92a -8.3064 101a -1.1037 1.27
92a -8.3064 102a -0.8899 2.48
93a -7.4096 106a -0.1457 1.46
94a -7.3463 106a -0.1457 1.39
95a -7.1440 107a 0.0891 1.66
95a -7.1440 108a 0.1116 3.84
98a -6.6361 113a 0.7611 4.55
98a -6.6361 114a 0.7867 7.8
98a -6.6361 115a 0.9349 1.34

92 singlet∆E (eV): 6.68Osc. strength : 4.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3930 101a -1.1037 2.31
90a -8.3930 102a -0.8899 2.47
91a -8.3344 101a -1.1037 22.04
91a -8.3344 102a -0.8899 61.16
91a -8.3344 104a -0.5099 7
92a -8.3064 102a -0.8899 1.24

93 singlet∆E (eV): 6.70Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3930 102a -0.8899 1.44
93a -7.4096 106a -0.1457 13.1
93a -7.4096 107a 0.0891 3.37
94a -7.3463 106a -0.1457 6.62
94a -7.3463 107a 0.0891 4.18
94a -7.3463 109a 0.2295 1.36
95a -7.1440 107a 0.0891 2.08
95a -7.1440 108a 0.1116 34.27
96a -6.7151 109a 0.2295 1.1
96a -6.7151 111a 0.6209 2.18

94 singlet∆E (eV): 6.71Osc. strength : 6.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 101a -1.1037 2.5
90a -8.3930 102a -0.8899 1.48
93a -7.4096 106a -0.1457 2.69
94a -7.3463 106a -0.1457 1.05
94a -7.3463 107a 0.0891 3.01
95a -7.1440 107a 0.0891 1.16
95a -7.1440 108a 0.1116 1.04
96a -6.7151 109a 0.2295 6.29
96a -6.7151 111a 0.6209 12.6
97a -6.6938 109a 0.2295 1.3

95 singlet∆E (eV): 6.72Osc. strength : 1.05E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 101a -1.1037 1.25
90a -8.3930 102a -0.8899 1.1
90a -8.3930 103a -0.7105 1.03
93a -7.4096 106a -0.1457 2.72
95a -7.1440 109a 0.2295 2.14
96a -6.7151 109a 0.2295 2.58
96a -6.7151 111a 0.6209 5.15
97a -6.6938 111a 0.6209 2.26
98a -6.6361 112a 0.6680 4.38
98a -6.6361 113a 0.7611 2.1

96 singlet∆E (eV): 6.73Osc. strength : 1.15E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4096 107a 0.0891 4.65
94a -7.3463 107a 0.0891 13.15
94a -7.3463 108a 0.1116 10.56
95a -7.1440 106a -0.1457 1.02
95a -7.1440 107a 0.0891 2.06
95a -7.1440 108a 0.1116 2.01
95a -7.1440 109a 0.2295 1.22
98a -6.6361 112a 0.6680 23.47
98a -6.6361 113a 0.7611 6.24
98a -6.6361 116a 0.9864 1.33

97 singlet∆E (eV): 6.74Osc. strength : 1.06E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 101a -1.1037 1.89
93a -7.4096 106a -0.1457 1.19
94a -7.3463 107a 0.0891 18.55
94a -7.3463 108a 0.1116 3.21
95a -7.1440 108a 0.1116 1.17
95a -7.1440 109a 0.2295 1.11
96a -6.7151 109a 0.2295 5.63
96a -6.7151 111a 0.6209 18
96a -6.7151 119a 1.2643 1.05
97a -6.6938 109a 0.2295 2.09

98 singlet∆E (eV): 6.74Osc. strength : 2.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4096 106a -0.1457 1.32
98a -6.6361 112a 0.6680 4.63
98a -6.6361 113a 0.7611 3.77
98a -6.6361 117a 1.0189 2.09
99a -6.3021 113a 0.7611 3.13
99a -6.3021 115a 0.9349 33.97
99a -6.3021 117a 1.0189 7.6
99a -6.3021 118a 1.2197 3.6
99a -6.3021 119a 1.2643 3.1
99a -6.3021 120a 1.3127 2.04

99 singlet∆E (eV): 6.76Osc. strength : 4.65E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 101a -1.1037 12.16
90a -8.3930 102a -0.8899 7.1
90a -8.3930 103a -0.7105 2.37
93a -7.4096 103a -0.7105 1.86
93a -7.4096 107a 0.0891 12.77
93a -7.4096 109a 0.2295 1.05
94a -7.3463 106a -0.1457 1.13
94a -7.3463 107a 0.0891 3.91
94a -7.3463 109a 0.2295 3.26
95a -7.1440 108a 0.1116 3.93

100 singlet∆E (eV): 6.77Osc. strength : 8.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 101a -1.1037 2.78
90a -8.3930 102a -0.8899 1.82
90a -8.3930 103a -0.7105 1.66
93a -7.4096 106a -0.1457 8.31
93a -7.4096 107a 0.0891 5.52
93a -7.4096 108a 0.1116 2
93a -7.4096 109a 0.2295 2.08
94a -7.3463 106a -0.1457 5.82
94a -7.3463 107a 0.0891 4.75
94a -7.3463 108a 0.1116 11.55

101 singlet∆E (eV): 6.78Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 101a -1.1037 5.28
90a -8.3930 103a -0.7105 1.32
94a -7.3463 107a 0.0891 5.14
96a -6.7151 109a 0.2295 1.45
96a -6.7151 110a 0.4256 1.42
96a -6.7151 111a 0.6209 1.49
96a -6.7151 112a 0.6680 2.65
96a -6.7151 113a 0.7611 1.66
97a -6.6938 109a 0.2295 3.93
97a -6.6938 110a 0.4256 4.46

102 singlet∆E (eV): 6.79Osc. strength : 4.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 101a -1.1037 1.93
90a -8.3930 102a -0.8899 5.18
90a -8.3930 103a -0.7105 7.08
93a -7.4096 106a -0.1457 1.07
93a -7.4096 107a 0.0891 13.32
94a -7.3463 107a 0.0891 4.68
95a -7.1440 107a 0.0891 1.68
95a -7.1440 108a 0.1116 4.27
96a -6.7151 113a 0.7611 1.17
97a -6.6938 111a 0.6209 1.27

103 singlet∆E (eV): 6.80Osc. strength : 2.13E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 101a -1.1037 6.48
90a -8.3930 102a -0.8899 1.33
90a -8.3930 103a -0.7105 1.55
93a -7.4096 106a -0.1457 3.47
93a -7.4096 107a 0.0891 27.49
93a -7.4096 108a 0.1116 8.16
93a -7.4096 109a 0.2295 1.44
94a -7.3463 106a -0.1457 3.66
94a -7.3463 109a 0.2295 7.01
95a -7.1440 109a 0.2295 6.84

104 singlet∆E (eV): 6.81Osc. strength : 1.13E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 101a -1.1037 21.82
90a -8.3930 102a -0.8899 13.34
90a -8.3930 103a -0.7105 13.16
92a -8.3064 103a -0.7105 2.07
92a -8.3064 104a -0.5099 1.77
93a -7.4096 107a 0.0891 1.35
93a -7.4096 108a 0.1116 4.48
94a -7.3463 107a 0.0891 1.21
94a -7.3463 108a 0.1116 4.3
97a -6.6938 113a 0.7611 1.33

105 singlet∆E (eV): 6.82Osc. strength : 3.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 101a -1.1037 1.05
90a -8.3930 102a -0.8899 4.25
90a -8.3930 103a -0.7105 3.85
93a -7.4096 107a 0.0891 3.04
93a -7.4096 108a 0.1116 1.63
94a -7.3463 107a 0.0891 5.93
94a -7.3463 108a 0.1116 7.91
94a -7.3463 109a 0.2295 2.09
95a -7.1440 106a -0.1457 1.92
96a -6.7151 113a 0.7611 5.55

106 singlet∆E (eV): 6.82Osc. strength : 1.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3930 102a -0.8899 1.56
94a -7.3463 109a 0.2295 1.58
96a -6.7151 108a 0.1116 1.39
96a -6.7151 110a 0.4256 2.67
96a -6.7151 111a 0.6209 1.1
96a -6.7151 112a 0.6680 3.14
96a -6.7151 113a 0.7611 3.46
96a -6.7151 116a 0.9864 1.13
97a -6.6938 108a 0.1116 2.1
97a -6.6938 110a 0.4256 4.51

107 singlet∆E (eV): 6.84Osc. strength : 5.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3463 106a -0.1457 1.59
94a -7.3463 107a 0.0891 3.64
94a -7.3463 108a 0.1116 16.18
95a -7.1440 109a 0.2295 3.16
95a -7.1440 110a 0.4256 1.99
98a -6.6361 114a 0.7867 6.83
98a -6.6361 117a 1.0189 12.53
99a -6.3021 112a 0.6680 1.19
99a -6.3021 115a 0.9349 6.71
99a -6.3021 117a 1.0189 3.24

108 singlet∆E (eV): 6.85Osc. strength : 3.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3463 106a -0.1457 1.61
94a -7.3463 107a 0.0891 2.8
94a -7.3463 108a 0.1116 7.67
94a -7.3463 109a 0.2295 2.46
95a -7.1440 110a 0.4256 2.7
96a -6.7151 112a 0.6680 1.59
96a -6.7151 114a 0.7867 2.05
96a -6.7151 116a 0.9864 1.19
97a -6.6938 113a 0.7611 4.26
97a -6.6938 114a 0.7867 2.43

109 singlet∆E (eV): 6.86Osc. strength : 8.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3930 102a -0.8899 1.48
93a -7.4096 107a 0.0891 1.29
93a -7.4096 108a 0.1116 7.64
93a -7.4096 109a 0.2295 1.55
94a -7.3463 108a 0.1116 5.81
95a -7.1440 111a 0.6209 1.69
96a -6.7151 108a 0.1116 1.79
96a -6.7151 111a 0.6209 1.14
96a -6.7151 112a 0.6680 14.4
96a -6.7151 113a 0.7611 4.45

110 singlet∆E (eV): 6.86Osc. strength : 2.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4096 107a 0.0891 1.04
93a -7.4096 108a 0.1116 20.76
94a -7.3463 108a 0.1116 4.74
94a -7.3463 109a 0.2295 1.84
94a -7.3463 111a 0.6209 1.43
95a -7.1440 106a -0.1457 1.79
96a -6.7151 111a 0.6209 1.18
96a -6.7151 112a 0.6680 1.44
96a -6.7151 113a 0.7611 1.36
97a -6.6938 112a 0.6680 1.06

111 singlet∆E (eV): 6.87Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 101a -1.1037 8.28
90a -8.3930 102a -0.8899 9.04
92a -8.3064 103a -0.7105 13.17
92a -8.3064 104a -0.5099 10.22
93a -7.4096 108a 0.1116 2.26
96a -6.7151 110a 0.4256 5.85
96a -6.7151 112a 0.6680 12.47
96a -6.7151 114a 0.7867 5.1
96a -6.7151 115a 0.9349 1.76
96a -6.7151 117a 1.0189 1.75

112 singlet∆E (eV): 6.88Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 101a -1.1037 1.65
92a -8.3064 101a -1.1037 1.11
92a -8.3064 102a -0.8899 1.26
92a -8.3064 103a -0.7105 27.85
92a -8.3064 104a -0.5099 21.99
95a -7.1440 110a 0.4256 1.54
96a -6.7151 110a 0.4256 5.01
96a -6.7151 112a 0.6680 2.96
96a -6.7151 114a 0.7867 10.45
96a -6.7151 119a 1.2643 1.24

113 singlet∆E (eV): 6.88Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3930 103a -0.7105 1.65
92a -8.3064 103a -0.7105 2.12
92a -8.3064 104a -0.5099 1.71
93a -7.4096 107a 0.0891 2.63
93a -7.4096 108a 0.1116 6.23
95a -7.1440 115a 0.9349 2.08
96a -6.7151 112a 0.6680 1.65
96a -6.7151 114a 0.7867 2.82
97a -6.6938 114a 0.7867 1.16
98a -6.6361 113a 0.7611 1.6

114 singlet∆E (eV): 6.89Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 102a -0.8899 1.68
93a -7.4096 108a 0.1116 4.52
93a -7.4096 109a 0.2295 1.25
94a -7.3463 108a 0.1116 1.78
94a -7.3463 109a 0.2295 4.73
95a -7.1440 106a -0.1457 1.37
95a -7.1440 109a 0.2295 10.55
95a -7.1440 110a 0.4256 17.4
98a -6.6361 111a 0.6209 1.59
98a -6.6361 113a 0.7611 11.26

115 singlet∆E (eV): 6.90Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 103a -0.7105 1.03
90a -8.3930 103a -0.7105 1.86
93a -7.4096 107a 0.0891 1.06
93a -7.4096 108a 0.1116 10.06
93a -7.4096 109a 0.2295 2.72
93a -7.4096 110a 0.4256 2.07
94a -7.3463 109a 0.2295 2.65
95a -7.1440 109a 0.2295 4.4
95a -7.1440 110a 0.4256 15.1
95a -7.1440 114a 0.7867 1.2

116 singlet∆E (eV): 6.92Osc. strength : 2.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 102a -0.8899 5.13
90a -8.3930 103a -0.7105 1.68
96a -6.7151 111a 0.6209 6.71
96a -6.7151 112a 0.6680 1.44
96a -6.7151 114a 0.7867 12.21
96a -6.7151 115a 0.9349 1.36
96a -6.7151 117a 1.0189 1.55
97a -6.6938 110a 0.4256 5.78
97a -6.6938 111a 0.6209 12.18
97a -6.6938 112a 0.6680 7.56

117 singlet∆E (eV): 6.92Osc. strength : 2.14E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 101a -1.1037 1.03
90a -8.3930 102a -0.8899 11.92
90a -8.3930 103a -0.7105 12.35
91a -8.3344 102a -0.8899 2.16
91a -8.3344 103a -0.7105 12.67
91a -8.3344 104a -0.5099 19.97
92a -8.3064 103a -0.7105 2.04
92a -8.3064 104a -0.5099 1.92
93a -7.4096 110a 0.4256 1.01
94a -7.3463 109a 0.2295 1.83

118 singlet∆E (eV): 6.93Osc. strength : 2.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 101a -1.1037 1.19
90a -8.3930 103a -0.7105 1.79
91a -8.3344 103a -0.7105 6.89
91a -8.3344 104a -0.5099 12.06
93a -7.4096 107a 0.0891 1.55
93a -7.4096 110a 0.4256 2.36
94a -7.3463 109a 0.2295 4.75
94a -7.3463 110a 0.4256 1.26
95a -7.1440 109a 0.2295 1.66
95a -7.1440 111a 0.6209 2.37

119 singlet∆E (eV): 6.93Osc. strength : 4.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 102a -0.8899 16.29
89a -8.5552 103a -0.7105 1.71
90a -8.3930 101a -1.1037 2.38
93a -7.4096 107a 0.0891 1.71
93a -7.4096 110a 0.4256 3.19
94a -7.3463 105a -0.2328 1.01
94a -7.3463 110a 0.4256 1.24
95a -7.1440 110a 0.4256 1.21
95a -7.1440 114a 0.7867 2.72
96a -6.7151 111a 0.6209 1.56

120 singlet∆E (eV): 6.94Osc. strength : 1.28E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 102a -0.8899 3.86
90a -8.3930 102a -0.8899 5.63
90a -8.3930 103a -0.7105 21.45
91a -8.3344 101a -1.1037 1.5
91a -8.3344 103a -0.7105 7.42
91a -8.3344 104a -0.5099 24.2
96a -6.7151 111a 0.6209 1.25
96a -6.7151 112a 0.6680 3.73
96a -6.7151 114a 0.7867 1.1
97a -6.6938 111a 0.6209 6.37

121 singlet∆E (eV): 6.95Osc. strength : 1.22E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 102a -0.8899 4.34
90a -8.3930 102a -0.8899 5.05
90a -8.3930 103a -0.7105 6.03
91a -8.3344 103a -0.7105 1.13
91a -8.3344 104a -0.5099 5.18
93a -7.4096 109a 0.2295 1.08
93a -7.4096 110a 0.4256 1.48
96a -6.7151 111a 0.6209 7.24
96a -6.7151 117a 1.0189 1.17
97a -6.6938 111a 0.6209 16.88

122 singlet∆E (eV): 6.95Osc. strength : 3.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 102a -0.8899 9.76
89a -8.5552 103a -0.7105 1.47
90a -8.3930 103a -0.7105 1.2
93a -7.4096 109a 0.2295 1.92
93a -7.4096 110a 0.4256 2.48
94a -7.3463 109a 0.2295 2.13
95a -7.1440 109a 0.2295 1.12
95a -7.1440 111a 0.6209 1.38
95a -7.1440 114a 0.7867 1.44
95a -7.1440 116a 0.9864 1.31

123 singlet∆E (eV): 6.96Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 102a -0.8899 23.64
90a -8.3930 101a -1.1037 1.79
93a -7.4096 109a 0.2295 1.74
93a -7.4096 110a 0.4256 2.31
94a -7.3463 110a 0.4256 1.22
95a -7.1440 111a 0.6209 1.51
95a -7.1440 115a 0.9349 1.75
97a -6.6938 114a 0.7867 1.03
97a -6.6938 117a 1.0189 1.54
98a -6.6361 113a 0.7611 1.03

124 singlet∆E (eV): 6.97Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 102a -0.8899 5.86
93a -7.4096 110a 0.4256 1.64
94a -7.3463 109a 0.2295 4.31
95a -7.1440 109a 0.2295 2.43
95a -7.1440 110a 0.4256 2.85
95a -7.1440 111a 0.6209 1.25
95a -7.1440 112a 0.6680 1.72
95a -7.1440 116a 0.9864 1.18
96a -6.7151 112a 0.6680 1.23
97a -6.6938 117a 1.0189 2.89

125 singlet∆E (eV): 6.99Osc. strength : 5.85E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 102a -0.8899 2.04
89a -8.5552 103a -0.7105 3.61
90a -8.3930 103a -0.7105 2.46
90a -8.3930 105a -0.2328 1.06
93a -7.4096 105a -0.2328 7.87
93a -7.4096 108a 0.1116 3.31
93a -7.4096 109a 0.2295 1.3
94a -7.3463 105a -0.2328 23.56
94a -7.3463 107a 0.0891 2.23
94a -7.3463 109a 0.2295 1.93

126 singlet∆E (eV): 6.99Osc. strength : 8.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 102a -0.8899 1.03
89a -8.5552 103a -0.7105 3.24
90a -8.3930 104a -0.5099 1.45
93a -7.4096 108a 0.1116 1.44
93a -7.4096 109a 0.2295 9.32
94a -7.3463 105a -0.2328 3.17
94a -7.3463 109a 0.2295 3.77
94a -7.3463 110a 0.4256 2.9
95a -7.1440 109a 0.2295 8.43
95a -7.1440 110a 0.4256 15.25

127 singlet∆E (eV): 7.01Osc. strength : 5.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4096 109a 0.2295 2.88
94a -7.3463 105a -0.2328 3.01
94a -7.3463 109a 0.2295 1.19
95a -7.1440 109a 0.2295 2.57
95a -7.1440 110a 0.4256 2.62
96a -6.7151 111a 0.6209 3.94
96a -6.7151 114a 0.7867 1.85
96a -6.7151 121a 1.5943 1.49
96a -6.7151 122a 1.6464 1.28
97a -6.6938 111a 0.6209 5.33

128 singlet∆E (eV): 7.02Osc. strength : 4.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7151 109a 0.2295 1.13
96a -6.7151 112a 0.6680 3.47
96a -6.7151 116a 0.9864 8.9
96a -6.7151 117a 1.0189 54.17
97a -6.6938 111a 0.6209 1.99
97a -6.6938 120a 1.3127 1.23
97a -6.6938 121a 1.5943 2.25
97a -6.6938 122a 1.6464 1.91
97a -6.6938 124a 1.8947 1.44
99a -6.3021 116a 0.9864 1.15

129 singlet∆E (eV): 7.03Osc. strength : 2.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 103a -0.7105 14.54
90a -8.3930 104a -0.5099 2.07
93a -7.4096 110a 0.4256 4.3
94a -7.3463 110a 0.4256 1.8
96a -6.7151 114a 0.7867 1.13
96a -6.7151 116a 0.9864 1.2
96a -6.7151 117a 1.0189 2.4
98a -6.6361 117a 1.0189 1.62
99a -6.3021 116a 0.9864 7.85
99a -6.3021 119a 1.2643 3.57

130 singlet∆E (eV): 7.05Osc. strength : 6.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 102a -0.8899 4.57
89a -8.5552 103a -0.7105 28.07
90a -8.3930 104a -0.5099 4.59
93a -7.4096 105a -0.2328 1.56
93a -7.4096 109a 0.2295 4.91
93a -7.4096 110a 0.4256 1.54
93a -7.4096 111a 0.6209 1.24
94a -7.3463 105a -0.2328 5.85
94a -7.3463 107a 0.0891 1.3
94a -7.3463 109a 0.2295 3.03

131 singlet∆E (eV): 7.08Osc. strength : 5.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 103a -0.7105 13.55
90a -8.3930 104a -0.5099 1.36
93a -7.4096 109a 0.2295 2.99
93a -7.4096 110a 0.4256 1.81
94a -7.3463 109a 0.2295 1.02
94a -7.3463 110a 0.4256 1.15
95a -7.1440 111a 0.6209 1.15
95a -7.1440 114a 0.7867 1.55
96a -6.7151 113a 0.7611 4.84
97a -6.6938 113a 0.7611 1.83

132 singlet∆E (eV): 7.09Osc. strength : 3.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7151 111a 0.6209 1.44
96a -6.7151 112a 0.6680 2.34
96a -6.7151 113a 0.7611 47.03
96a -6.7151 114a 0.7867 5.48
96a -6.7151 115a 0.9349 3.32
96a -6.7151 118a 1.2197 1.28
97a -6.6938 113a 0.7611 16.1
97a -6.6938 114a 0.7867 1.4
99a -6.3021 120a 1.3127 1.17
100a -6.0971 121a 1.5943 7.11

133 singlet∆E (eV): 7.10Osc. strength : 2.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 103a -0.7105 14.7
90a -8.3930 104a -0.5099 6.84
93a -7.4096 109a 0.2295 14.21
93a -7.4096 110a 0.4256 2.44
93a -7.4096 111a 0.6209 1.07
94a -7.3463 109a 0.2295 3.76
94a -7.3463 110a 0.4256 1.05
95a -7.1440 111a 0.6209 1.21
95a -7.1440 112a 0.6680 1.75
95a -7.1440 115a 0.9349 1.2

134 singlet∆E (eV): 7.12Osc. strength : 2.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 103a -0.7105 1.96
89a -8.5552 104a -0.5099 1.12
90a -8.3930 104a -0.5099 66.49
91a -8.3344 104a -0.5099 1.41
93a -7.4096 109a 0.2295 5.07
98a -6.6361 116a 0.9864 1.72
99a -6.3021 120a 1.3127 1.19
100a -6.0971 122a 1.6464 4.49

135 singlet∆E (eV): 7.14Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3930 104a -0.5099 2.8
93a -7.4096 109a 0.2295 6.57
98a -6.6361 116a 0.9864 4.6
98a -6.6361 117a 1.0189 1.26
98a -6.6361 119a 1.2643 1.81
98a -6.6361 120a 1.3127 1.06
99a -6.3021 120a 1.3127 2.69
99a -6.3021 122a 1.6464 1.17
100a -6.0971 122a 1.6464 59.8
100a -6.0971 123a 1.7979 1.16

136 singlet∆E (eV): 7.17Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3344 105a -0.2328 41.2
94a -7.3463 110a 0.4256 7.17
95a -7.1440 113a 0.7611 2.46
98a -6.6361 119a 1.2643 4.09
99a -6.3021 121a 1.5943 24.23
99a -6.3021 122a 1.6464 2.9

137 singlet∆E (eV): 7.18Osc. strength : 8.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3344 105a -0.2328 11.21
93a -7.4096 109a 0.2295 3.67
93a -7.4096 111a 0.6209 5.15
94a -7.3463 107a 0.0891 1.11
94a -7.3463 108a 0.1116 2.71
94a -7.3463 109a 0.2295 3.41
94a -7.3463 111a 0.6209 7.92
94a -7.3463 112a 0.6680 1.08
95a -7.1440 109a 0.2295 1.11
95a -7.1440 111a 0.6209 26.5

138 singlet∆E (eV): 7.18Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3344 105a -0.2328 32.95
93a -7.4096 109a 0.2295 2.06
94a -7.3463 109a 0.2295 2.31
95a -7.1440 111a 0.6209 7.19
95a -7.1440 113a 0.7611 3.17
98a -6.6361 119a 1.2643 4.79
99a -6.3021 121a 1.5943 21.87
99a -6.3021 122a 1.6464 3.18
100a -6.0971 123a 1.7979 1.64

139 singlet∆E (eV): 7.20Osc. strength : 5.32E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4096 107a 0.0891 1.15
93a -7.4096 108a 0.1116 2.99
93a -7.4096 110a 0.4256 3.74
94a -7.3463 110a 0.4256 2.09
94a -7.3463 111a 0.6209 14.93
94a -7.3463 112a 0.6680 2.15
95a -7.1440 111a 0.6209 4.21
95a -7.1440 112a 0.6680 9.52
95a -7.1440 114a 0.7867 5.61
98a -6.6361 118a 1.2197 20.92

140 singlet∆E (eV): 7.21Osc. strength : 8.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 104a -0.5099 6.33
91a -8.3344 105a -0.2328 1.21
93a -7.4096 109a 0.2295 2.95
93a -7.4096 110a 0.4256 2.95
94a -7.3463 110a 0.4256 2.51
94a -7.3463 111a 0.6209 4.13
95a -7.1440 112a 0.6680 27.56
95a -7.1440 117a 1.0189 1.6
97a -6.6938 115a 0.9349 1.1
97a -6.6938 116a 0.9864 1.17

141 singlet∆E (eV): 7.23Osc. strength : 2.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3344 105a -0.2328 1.3
93a -7.4096 108a 0.1116 1.88
93a -7.4096 109a 0.2295 1.63
93a -7.4096 110a 0.4256 3.29
93a -7.4096 112a 0.6680 1.83
94a -7.3463 110a 0.4256 15.42
94a -7.3463 111a 0.6209 2.99
95a -7.1440 110a 0.4256 1.82
95a -7.1440 111a 0.6209 1.57
95a -7.1440 112a 0.6680 9.3

142 singlet∆E (eV): 7.23Osc. strength : 7.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 104a -0.5099 72.26
90a -8.3930 103a -0.7105 2.18
90a -8.3930 104a -0.5099 1.76
93a -7.4096 109a 0.2295 1.04
94a -7.3463 110a 0.4256 1.1
98a -6.6361 120a 1.3127 2.8

143 singlet∆E (eV): 7.25Osc. strength : 9.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3344 105a -0.2328 1.37
92a -8.3064 106a -0.1457 1.2
93a -7.4096 109a 0.2295 3.91
93a -7.4096 110a 0.4256 16.57
94a -7.3463 110a 0.4256 22.06
94a -7.3463 111a 0.6209 1.11
95a -7.1440 110a 0.4256 1.92
95a -7.1440 111a 0.6209 2.16
95a -7.1440 112a 0.6680 1.95
95a -7.1440 114a 0.7867 1.05

144 singlet∆E (eV): 7.25Osc. strength : 3.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 104a -0.5099 1.13
92a -8.3064 106a -0.1457 1.45
93a -7.4096 110a 0.4256 10.91
94a -7.3463 110a 0.4256 9.68
94a -7.3463 111a 0.6209 3.18
95a -7.1440 114a 0.7867 1.06
96a -6.7151 115a 0.9349 5.56
96a -6.7151 116a 0.9864 2.99
97a -6.6938 112a 0.6680 2.48
97a -6.6938 113a 0.7611 2.01

145 singlet∆E (eV): 7.26Osc. strength : 6.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3463 109a 0.2295 1.47
94a -7.3463 110a 0.4256 2.34
94a -7.3463 111a 0.6209 13.45
94a -7.3463 112a 0.6680 1.02
95a -7.1440 111a 0.6209 1.9
95a -7.1440 113a 0.7611 14.01
95a -7.1440 114a 0.7867 1.37
95a -7.1440 117a 1.0189 5.19
98a -6.6361 118a 1.2197 3.12
98a -6.6361 119a 1.2643 3.86

146 singlet∆E (eV): 7.26Osc. strength : 3.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4096 110a 0.4256 2.24
94a -7.3463 110a 0.4256 1.48
95a -7.1440 113a 0.7611 1.22
95a -7.1440 114a 0.7867 1.26
98a -6.6361 116a 0.9864 5.28
98a -6.6361 118a 1.2197 1.66
99a -6.3021 118a 1.2197 2.23
99a -6.3021 120a 1.3127 3.42
99a -6.3021 121a 1.5943 2.75
99a -6.3021 122a 1.6464 26.26

147 singlet∆E (eV): 7.28Osc. strength : 6.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3064 106a -0.1457 2.08
93a -7.4096 109a 0.2295 4.62
94a -7.3463 111a 0.6209 3.84
94a -7.3463 113a 0.7611 7.35
95a -7.1440 111a 0.6209 6.01
95a -7.1440 113a 0.7611 25.59
95a -7.1440 114a 0.7867 1.09
96a -6.7151 115a 0.9349 2.01
96a -6.7151 120a 1.3127 1.01
97a -6.6938 115a 0.9349 4

148 singlet∆E (eV): 7.30Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 104a -0.5099 1.01
92a -8.3064 106a -0.1457 4.24
95a -7.1440 117a 1.0189 1.63
96a -6.7151 111a 0.6209 2.08
96a -6.7151 114a 0.7867 5.66
96a -6.7151 115a 0.9349 3.36
96a -6.7151 116a 0.9864 14.62
96a -6.7151 117a 1.0189 3.94
96a -6.7151 118a 1.2197 13.46
96a -6.7151 120a 1.3127 3.86

149 singlet∆E (eV): 7.31Osc. strength : 3.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3064 106a -0.1457 44.77
92a -8.3064 108a 0.1116 4
92a -8.3064 109a 0.2295 1.32
92a -8.3064 110a 0.4256 2.74
92a -8.3064 114a 0.7867 1.19
95a -7.1440 113a 0.7611 1.42
95a -7.1440 116a 0.9864 1.06
96a -6.7151 114a 0.7867 1.42
96a -6.7151 115a 0.9349 7.85
96a -6.7151 116a 0.9864 5.56

150 singlet∆E (eV): 7.31Osc. strength : 4.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3064 106a -0.1457 11.16
95a -7.1440 111a 0.6209 1.23
95a -7.1440 113a 0.7611 2.46
95a -7.1440 116a 0.9864 1.56
96a -6.7151 111a 0.6209 1.91
96a -6.7151 114a 0.7867 1.86
96a -6.7151 115a 0.9349 4.5
96a -6.7151 116a 0.9864 13.36
96a -6.7151 117a 1.0189 1.65
96a -6.7151 118a 1.2197 9.21

151 singlet∆E (eV): 7.32Osc. strength : 9.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4096 112a 0.6680 1.46
93a -7.4096 115a 0.9349 1.38
94a -7.3463 111a 0.6209 1.57
94a -7.3463 113a 0.7611 1.5
95a -7.1440 113a 0.7611 1.34
95a -7.1440 115a 0.9349 2.7
95a -7.1440 116a 0.9864 5.65
95a -7.1440 117a 1.0189 5.36
95a -7.1440 118a 1.2197 1.4
96a -6.7151 111a 0.6209 1.09

152 singlet∆E (eV): 7.33Osc. strength : 6.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4096 110a 0.4256 7.21
93a -7.4096 113a 0.7611 1.59
93a -7.4096 115a 0.9349 1.18
93a -7.4096 116a 0.9864 2.24
94a -7.3463 111a 0.6209 1.9
94a -7.3463 113a 0.7611 5.35
95a -7.1440 111a 0.6209 1.43
95a -7.1440 113a 0.7611 5.68
95a -7.1440 114a 0.7867 19.92
95a -7.1440 115a 0.9349 1.02

153 singlet∆E (eV): 7.34Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 104a -0.5099 1.13
92a -8.3064 106a -0.1457 3.5
94a -7.3463 110a 0.4256 1.13
94a -7.3463 111a 0.6209 5.25
94a -7.3463 112a 0.6680 1.15
95a -7.1440 111a 0.6209 2.74
95a -7.1440 115a 0.9349 2.46
96a -6.7151 118a 1.2197 3.17
96a -6.7151 119a 1.2643 6.27
97a -6.6938 118a 1.2197 5.87

154 singlet∆E (eV): 7.35Osc. strength : 5.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4129 105a -0.2328 1.89
92a -8.3064 104a -0.5099 3
92a -8.3064 105a -0.2328 88.09

155 singlet∆E (eV): 7.36Osc. strength : 7.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4096 111a 0.6209 1.31
93a -7.4096 112a 0.6680 2.08
93a -7.4096 114a 0.7867 3.49
94a -7.3463 112a 0.6680 2.53
95a -7.1440 114a 0.7867 1.69
95a -7.1440 115a 0.9349 5.39
95a -7.1440 116a 0.9864 14.01
96a -6.7151 114a 0.7867 1.16
96a -6.7151 118a 1.2197 1.29
97a -6.6938 115a 0.9349 2.02

156 singlet∆E (eV): 7.36Osc. strength : 6.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3064 106a -0.1457 1.48
93a -7.4096 111a 0.6209 1.37
93a -7.4096 112a 0.6680 1.04
93a -7.4096 115a 0.9349 2.26
94a -7.3463 110a 0.4256 1.09
94a -7.3463 112a 0.6680 2.79
95a -7.1440 111a 0.6209 1.64
95a -7.1440 116a 0.9864 5.76
95a -7.1440 117a 1.0189 2.55
96a -6.7151 114a 0.7867 1.1

157 singlet∆E (eV): 7.37Osc. strength : 7.96E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 108a 0.1116 1.04
90a -8.3930 106a -0.1457 6.61
93a -7.4096 110a 0.4256 4.12
93a -7.4096 111a 0.6209 2.8
93a -7.4096 112a 0.6680 4.79
94a -7.3463 111a 0.6209 2.25
94a -7.3463 113a 0.7611 2.22
94a -7.3463 114a 0.7867 1.04
95a -7.1440 110a 0.4256 1.63
95a -7.1440 113a 0.7611 2.65

158 singlet∆E (eV): 7.37Osc. strength : 5.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4096 112a 0.6680 1.99
93a -7.4096 115a 0.9349 1.54
93a -7.4096 116a 0.9864 1.19
94a -7.3463 112a 0.6680 24.93
94a -7.3463 113a 0.7611 11.81
94a -7.3463 114a 0.7867 5.52
94a -7.3463 116a 0.9864 3.47
94a -7.3463 120a 1.3127 1.05
95a -7.1440 114a 0.7867 1.32
95a -7.1440 115a 0.9349 6.36

159 singlet∆E (eV): 7.38Osc. strength : 2.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3930 106a -0.1457 9.09
93a -7.4096 110a 0.4256 1.99
93a -7.4096 111a 0.6209 1.87
93a -7.4096 112a 0.6680 1.59
93a -7.4096 113a 0.7611 2.72
93a -7.4096 115a 0.9349 1.45
94a -7.3463 111a 0.6209 5.03
94a -7.3463 113a 0.7611 4.42
94a -7.3463 114a 0.7867 2.35
94a -7.3463 116a 0.9864 1.54

160 singlet∆E (eV): 7.39Osc. strength : 3.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3344 106a -0.1457 38.27
91a -8.3344 108a 0.1116 2.63
91a -8.3344 110a 0.4256 1.7
93a -7.4096 111a 0.6209 1.1
95a -7.1440 117a 1.0189 1.89
96a -6.7151 115a 0.9349 2.38
96a -6.7151 118a 1.2197 5.4
96a -6.7151 119a 1.2643 14.98
96a -6.7151 121a 1.5943 1.9
97a -6.6938 119a 1.2643 3.92

161 singlet∆E (eV): 7.40Osc. strength : 1.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 107a 0.0891 1.48
89a -8.5552 108a 0.1116 4.57
90a -8.3930 105a -0.2328 1.77
90a -8.3930 106a -0.1457 44.33
91a -8.3344 108a 0.1116 1.05
93a -7.4096 115a 0.9349 1.3
94a -7.3463 110a 0.4256 1.56
94a -7.3463 113a 0.7611 2.23
95a -7.1440 110a 0.4256 1.49
95a -7.1440 114a 0.7867 1.93

162 singlet∆E (eV): 7.42Osc. strength : 1.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3930 105a -0.2328 2.02
90a -8.3930 108a 0.1116 1.2
91a -8.3344 106a -0.1457 25.79
91a -8.3344 108a 0.1116 1.56
93a -7.4096 114a 0.7867 1.99
95a -7.1440 117a 1.0189 3.03
96a -6.7151 114a 0.7867 2.16
96a -6.7151 116a 0.9864 2.18
96a -6.7151 118a 1.2197 2.86
96a -6.7151 119a 1.2643 14.02

163 singlet∆E (eV): 7.43Osc. strength : 3.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3930 105a -0.2328 3.78
90a -8.3930 106a -0.1457 4.95
91a -8.3344 106a -0.1457 3.61
93a -7.4096 112a 0.6680 19.4
93a -7.4096 116a 0.9864 2.65
94a -7.3463 112a 0.6680 4.69
94a -7.3463 114a 0.7867 5.02
94a -7.3463 116a 0.9864 4.27
95a -7.1440 111a 0.6209 1.31
95a -7.1440 114a 0.7867 3.5

164 singlet∆E (eV): 7.43Osc. strength : 5.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3930 105a -0.2328 11.31
93a -7.4096 111a 0.6209 3.88
93a -7.4096 113a 0.7611 16.08
94a -7.3463 112a 0.6680 3.85
94a -7.3463 113a 0.7611 10.17
94a -7.3463 115a 0.9349 1.11
95a -7.1440 111a 0.6209 1.61
95a -7.1440 113a 0.7611 6.18
96a -6.7151 115a 0.9349 1.12
96a -6.7151 120a 1.3127 2.94

165 singlet∆E (eV): 7.44Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3930 105a -0.2328 17.08
90a -8.3930 106a -0.1457 1.19
91a -8.3344 106a -0.1457 1.9
91a -8.3344 107a 0.0891 1.32
93a -7.4096 113a 0.7611 12.74
93a -7.4096 114a 0.7867 1.33
94a -7.3463 113a 0.7611 6.55
94a -7.3463 115a 0.9349 2.84
94a -7.3463 116a 0.9864 1.07
95a -7.1440 113a 0.7611 2.86

166 singlet∆E (eV): 7.44Osc. strength : 1.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3930 105a -0.2328 5.31
91a -8.3344 106a -0.1457 3.1
93a -7.4096 111a 0.6209 3.81
93a -7.4096 112a 0.6680 1.03
95a -7.1440 115a 0.9349 1.01
96a -6.7151 115a 0.9349 2.86
96a -6.7151 116a 0.9864 4.19
96a -6.7151 118a 1.2197 6.92
96a -6.7151 120a 1.3127 24.19
96a -6.7151 121a 1.5943 1.19

167 singlet∆E (eV): 7.44Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3930 105a -0.2328 37.16
90a -8.3930 106a -0.1457 1.5
91a -8.3344 105a -0.2328 1.08
91a -8.3344 106a -0.1457 1.32
91a -8.3344 107a 0.0891 1.14
91a -8.3344 108a 0.1116 1.26
94a -7.3463 112a 0.6680 2.32
94a -7.3463 116a 0.9864 1.48
95a -7.1440 114a 0.7867 1.94
95a -7.1440 116a 0.9864 1.09

168 singlet∆E (eV): 7.46Osc. strength : 1.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4096 111a 0.6209 1.46
93a -7.4096 112a 0.6680 3.9
93a -7.4096 116a 0.9864 1.2
94a -7.3463 112a 0.6680 2.87
95a -7.1440 115a 0.9349 2.13
96a -6.7151 118a 1.2197 9.44
97a -6.6938 113a 0.7611 1.93
97a -6.6938 115a 0.9349 2.59
97a -6.6938 118a 1.2197 11.42
97a -6.6938 119a 1.2643 6.79

169 singlet∆E (eV): 7.47Osc. strength : 2.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 106a -0.1457 1.29
90a -8.3930 105a -0.2328 2.97
93a -7.4096 112a 0.6680 21.39
93a -7.4096 114a 0.7867 4.94
93a -7.4096 116a 0.9864 5.03
93a -7.4096 117a 1.0189 3.99
94a -7.3463 112a 0.6680 1.68
94a -7.3463 117a 1.0189 1.78
95a -7.1440 111a 0.6209 2
95a -7.1440 115a 0.9349 4.14

170 singlet∆E (eV): 7.47Osc. strength : 1.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 106a -0.1457 1.27
90a -8.3930 105a -0.2328 2.32
90a -8.3930 106a -0.1457 1.41
93a -7.4096 111a 0.6209 14.5
94a -7.3463 112a 0.6680 2.75
95a -7.1440 111a 0.6209 1.74
95a -7.1440 115a 0.9349 1.42
95a -7.1440 116a 0.9864 1.46
96a -6.7151 115a 0.9349 1.16
96a -6.7151 118a 1.2197 3.03

171 singlet∆E (eV): 7.48Osc. strength : 2.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 106a -0.1457 1.31
90a -8.3930 106a -0.1457 2.64
93a -7.4096 111a 0.6209 12.44
93a -7.4096 114a 0.7867 6.09
94a -7.3463 112a 0.6680 1.31
94a -7.3463 114a 0.7867 5.66
96a -6.7151 119a 1.2643 2.15
98a -6.6361 123a 1.7979 1.11
99a -6.3021 123a 1.7979 10.95
99a -6.3021 125a 2.0077 2.38

172 singlet∆E (eV): 7.50Osc. strength : 1.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 105a -0.2328 1.01
89a -8.5552 106a -0.1457 19.33
90a -8.3930 107a 0.0891 1.93
90a -8.3930 108a 0.1116 6.74
91a -8.3344 107a 0.0891 6.36
93a -7.4096 111a 0.6209 2.79
93a -7.4096 112a 0.6680 1.23
95a -7.1440 117a 1.0189 1.64
96a -6.7151 120a 1.3127 1.09
97a -6.6938 119a 1.2643 1.26

173 singlet∆E (eV): 7.50Osc. strength : 2.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 106a -0.1457 29
90a -8.3930 105a -0.2328 1.25
90a -8.3930 107a 0.0891 3.04
90a -8.3930 108a 0.1116 9.58
91a -8.3344 108a 0.1116 2.05
93a -7.4096 110a 0.4256 2.28
94a -7.3463 113a 0.7611 1.08
94a -7.3463 114a 0.7867 1.64
95a -7.1440 116a 0.9864 1.53
99a -6.3021 121a 1.5943 1.06

174 singlet∆E (eV): 7.52Osc. strength : 3.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4096 111a 0.6209 21
93a -7.4096 112a 0.6680 1.8
93a -7.4096 113a 0.7611 1.32
93a -7.4096 114a 0.7867 14
94a -7.3463 112a 0.6680 5.96
94a -7.3463 113a 0.7611 2.63
94a -7.3463 114a 0.7867 6.92
95a -7.1440 111a 0.6209 2.91
95a -7.1440 115a 0.9349 1.67
95a -7.1440 117a 1.0189 4.35

175 singlet∆E (eV): 7.52Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7151 120a 1.3127 27.83
97a -6.6938 117a 1.0189 1.15
97a -6.6938 119a 1.2643 3.42
97a -6.6938 120a 1.3127 45.32
97a -6.6938 123a 1.7979 1.13
100a -6.0971 127a 2.1782 4.66

176 singlet∆E (eV): 7.53Osc. strength : 2.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4129 105a -0.2328 1.31
89a -8.5552 105a -0.2328 1.08
91a -8.3344 107a 0.0891 9.67
91a -8.3344 108a 0.1116 4.28
93a -7.4096 111a 0.6209 1.39
93a -7.4096 114a 0.7867 2.45
94a -7.3463 112a 0.6680 2.74
95a -7.1440 116a 0.9864 5.64
95a -7.1440 117a 1.0189 2.02
97a -6.6938 120a 1.3127 6.72

177 singlet∆E (eV): 7.54Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4129 101a -1.1037 1.06
88a -9.4129 104a -0.5099 4.32
88a -9.4129 105a -0.2328 18.94
90a -8.3930 105a -0.2328 3.47
91a -8.3344 106a -0.1457 1.25
91a -8.3344 107a 0.0891 13.49
91a -8.3344 108a 0.1116 2.56
99a -6.3021 123a 1.7979 3
99a -6.3021 124a 1.8947 6.28
99a -6.3021 126a 2.0358 8.25

178 singlet∆E (eV): 7.55Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4741 105a -0.2328 1.27
88a -9.4129 101a -1.1037 1.88
88a -9.4129 104a -0.5099 5.94
88a -9.4129 105a -0.2328 27.26
89a -8.5552 105a -0.2328 9.88
89a -8.5552 106a -0.1457 1.34
91a -8.3344 107a 0.0891 5.12
93a -7.4096 112a 0.6680 2.16
93a -7.4096 114a 0.7867 3.38
94a -7.3463 111a 0.6209 2.26

179 singlet∆E (eV): 7.56Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4129 105a -0.2328 3.89
89a -8.5552 105a -0.2328 3.19
93a -7.4096 112a 0.6680 1.76
93a -7.4096 114a 0.7867 1.44
94a -7.3463 111a 0.6209 1.65
94a -7.3463 112a 0.6680 5.79
94a -7.3463 114a 0.7867 11.42
94a -7.3463 116a 0.9864 1.21
98a -6.6361 121a 1.5943 1.03
99a -6.3021 121a 1.5943 1.4

180 singlet∆E (eV): 7.57Osc. strength : 2.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4129 104a -0.5099 1.28
88a -9.4129 105a -0.2328 6.69
89a -8.5552 105a -0.2328 1.12
91a -8.3344 107a 0.0891 14.19
91a -8.3344 108a 0.1116 3.12
93a -7.4096 113a 0.7611 1.71
94a -7.3463 112a 0.6680 1.65
95a -7.1440 116a 0.9864 3.24
96a -6.7151 122a 1.6464 1.34
97a -6.6938 120a 1.3127 1.08

181 singlet∆E (eV): 7.58Osc. strength : 4.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 105a -0.2328 6.92
91a -8.3344 107a 0.0891 12.04
91a -8.3344 108a 0.1116 2.8
93a -7.4096 112a 0.6680 2.7
93a -7.4096 114a 0.7867 6.02
94a -7.3463 111a 0.6209 1.69
94a -7.3463 112a 0.6680 1.76
94a -7.3463 114a 0.7867 7
95a -7.1440 117a 1.0189 1.53
96a -6.7151 117a 1.0189 1.21

182 singlet∆E (eV): 7.59Osc. strength : 8.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4129 105a -0.2328 1.17
89a -8.5552 105a -0.2328 17.61
93a -7.4096 116a 0.9864 1.01
93a -7.4096 117a 1.0189 2.95
94a -7.3463 114a 0.7867 1.62
95a -7.1440 116a 0.9864 1.26
95a -7.1440 117a 1.0189 1.07
96a -6.7151 121a 1.5943 2.29
96a -6.7151 122a 1.6464 6.28
96a -6.7151 124a 1.8947 1.42

183 singlet∆E (eV): 7.61Osc. strength : 3.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4129 104a -0.5099 1.81
88a -9.4129 105a -0.2328 6.97
89a -8.5552 105a -0.2328 45.5
93a -7.4096 116a 0.9864 1.19
93a -7.4096 117a 1.0189 3.95
94a -7.3463 114a 0.7867 1.49
94a -7.3463 117a 1.0189 2.05
95a -7.1440 117a 1.0189 1.1
99a -6.3021 125a 2.0077 6.38
99a -6.3021 126a 2.0358 3.15

184 singlet∆E (eV): 7.62Osc. strength : 2.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4129 101a -1.1037 1.64
89a -8.5552 105a -0.2328 3.37
92a -8.3064 107a 0.0891 1.03
93a -7.4096 112a 0.6680 1.04
93a -7.4096 116a 0.9864 4.14
93a -7.4096 117a 1.0189 23.25
94a -7.3463 116a 0.9864 2.78
94a -7.3463 117a 1.0189 13.93
95a -7.1440 115a 0.9349 1.52
95a -7.1440 117a 1.0189 1.49

185 singlet∆E (eV): 7.63Osc. strength : 4.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3344 107a 0.0891 1.4
93a -7.4096 112a 0.6680 2.54
93a -7.4096 113a 0.7611 28.16
94a -7.3463 113a 0.7611 14.66
94a -7.3463 114a 0.7867 1.49
94a -7.3463 115a 0.9349 1.03
95a -7.1440 113a 0.7611 2.7
95a -7.1440 115a 0.9349 1.06
95a -7.1440 117a 1.0189 1.01
95a -7.1440 118a 1.2197 2.52

186 singlet∆E (eV): 7.64Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4741 101a -1.1037 2.02
88a -9.4129 101a -1.1037 78.64
88a -9.4129 105a -0.2328 2.76
88a -9.4129 107a 0.0891 1.87
92a -8.3064 107a 0.0891 1.39
93a -7.4096 117a 1.0189 1.41

187 singlet∆E (eV): 7.64Osc. strength : 4.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3064 107a 0.0891 3.47
93a -7.4096 113a 0.7611 6.61
93a -7.4096 114a 0.7867 3.74
93a -7.4096 115a 0.9349 1.39
94a -7.3463 113a 0.7611 5.38
95a -7.1440 113a 0.7611 2.22
95a -7.1440 116a 0.9864 1.24
95a -7.1440 117a 1.0189 1.7
95a -7.1440 118a 1.2197 2.63
98a -6.6361 120a 1.3127 1.13

188 singlet∆E (eV): 7.66Osc. strength : 5.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4129 101a -1.1037 2.79
92a -8.3064 107a 0.0891 1.14
93a -7.4096 114a 0.7867 3.09
93a -7.4096 116a 0.9864 1.05
93a -7.4096 117a 1.0189 2.29
98a -6.6361 122a 1.6464 2.59
98a -6.6361 123a 1.7979 4.87
99a -6.3021 124a 1.8947 2.21
99a -6.3021 126a 2.0358 4.04
100a -6.0971 125a 2.0077 1.01

189 singlet∆E (eV): 7.67Osc. strength : 7.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4741 101a -1.1037 1.2
92a -8.3064 107a 0.0891 4.95
93a -7.4096 113a 0.7611 3.04
93a -7.4096 114a 0.7867 5.73
94a -7.3463 113a 0.7611 2.77
95a -7.1440 116a 0.9864 2.42
96a -6.7151 117a 1.0189 1.11
96a -6.7151 119a 1.2643 1.31
96a -6.7151 121a 1.5943 4.51
96a -6.7151 124a 1.8947 2.64

190 singlet∆E (eV): 7.68Osc. strength : 7.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4741 101a -1.1037 8.86
88a -9.4129 101a -1.1037 2.96
92a -8.3064 106a -0.1457 1.21
92a -8.3064 107a 0.0891 48.46
92a -8.3064 108a 0.1116 2.68
94a -7.3463 115a 0.9349 1.27
94a -7.3463 116a 0.9864 1.06
95a -7.1440 117a 1.0189 2.05
95a -7.1440 120a 1.3127 1.12
99a -6.3021 125a 2.0077 5.74

191 singlet∆E (eV): 7.68Osc. strength : 2.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4741 101a -1.1037 8.67
92a -8.3064 107a 0.0891 7.88
92a -8.3064 108a 0.1116 1.82
96a -6.7151 117a 1.0189 1.77
96a -6.7151 119a 1.2643 1.68
96a -6.7151 120a 1.3127 1.43
96a -6.7151 121a 1.5943 10.21
96a -6.7151 124a 1.8947 3.51
96a -6.7151 130a 2.3269 1.66
97a -6.6938 119a 1.2643 1.32

192 singlet∆E (eV): 7.68Osc. strength : 4.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4741 101a -1.1037 61.15
88a -9.4129 101a -1.1037 1.44
92a -8.3064 107a 0.0891 2.81
93a -7.4096 114a 0.7867 1.08
96a -6.7151 121a 1.5943 2.71
98a -6.6361 121a 1.5943 2.53
99a -6.3021 125a 2.0077 1.55
99a -6.3021 126a 2.0358 1.04
100a -6.0971 130a 2.3269 2.68

193 singlet∆E (eV): 7.70Osc. strength : 3.20E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4741 101a -1.1037 1.6
90a -8.3930 107a 0.0891 1.89
92a -8.3064 108a 0.1116 1.34
93a -7.4096 114a 0.7867 1.04
94a -7.3463 115a 0.9349 1.08
96a -6.7151 118a 1.2197 1.63
96a -6.7151 119a 1.2643 7.87
96a -6.7151 122a 1.6464 2.73
96a -6.7151 123a 1.7979 2.45
96a -6.7151 124a 1.8947 6.4

194 singlet∆E (eV): 7.70Osc. strength : 9.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3930 107a 0.0891 8.94
90a -8.3930 108a 0.1116 2.05
92a -8.3064 107a 0.0891 7.3
92a -8.3064 108a 0.1116 1.62
93a -7.4096 112a 0.6680 1.05
93a -7.4096 114a 0.7867 3.18
93a -7.4096 115a 0.9349 1.08
94a -7.3463 113a 0.7611 1.21
94a -7.3463 115a 0.9349 9.97
94a -7.3463 116a 0.9864 3.38

195 singlet∆E (eV): 7.71Osc. strength : 9.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4741 101a -1.1037 2.28
96a -6.7151 121a 1.5943 2.73
98a -6.6361 121a 1.5943 26.4
98a -6.6361 122a 1.6464 5.92
98a -6.6361 123a 1.7979 1.41
99a -6.3021 124a 1.8947 2.27
99a -6.3021 125a 2.0077 2.99
99a -6.3021 126a 2.0358 4.84
100a -6.0971 128a 2.2524 20.57
100a -6.0971 130a 2.3269 6.47

196 singlet∆E (eV): 7.71Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4741 101a -1.1037 3.82
93a -7.4096 117a 1.0189 1.22
96a -6.7151 121a 1.5943 11.01
96a -6.7151 122a 1.6464 1.91
97a -6.6938 119a 1.2643 5.25
97a -6.6938 121a 1.5943 1.21
97a -6.6938 123a 1.7979 1.33
97a -6.6938 124a 1.8947 2.76
98a -6.6361 122a 1.6464 29.56
99a -6.3021 123a 1.7979 1.21

197 singlet∆E (eV): 7.73Osc. strength : 2.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3930 107a 0.0891 15.22
90a -8.3930 108a 0.1116 2.99
93a -7.4096 114a 0.7867 3.41
95a -7.1440 118a 1.2197 3.08
98a -6.6361 122a 1.6464 11.42
98a -6.6361 123a 1.7979 5.45
98a -6.6361 124a 1.8947 2.78
99a -6.3021 126a 2.0358 3.25
100a -6.0971 126a 2.0358 1.11
100a -6.0971 127a 2.1782 2.06

198 singlet∆E (eV): 7.74Osc. strength : 2.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5552 105a -0.2328 1.47
90a -8.3930 107a 0.0891 30.26
90a -8.3930 108a 0.1116 6.83
93a -7.4096 117a 1.0189 3
94a -7.3463 112a 0.6680 3.1
94a -7.3463 114a 0.7867 4.75
94a -7.3463 115a 0.9349 3.11
94a -7.3463 116a 0.9864 6.69
94a -7.3463 117a 1.0189 4.06
95a -7.1440 115a 0.9349 1.92

199 singlet∆E (eV): 7.76Osc. strength : 9.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3930 107a 0.0891 12.09
90a -8.3930 108a 0.1116 2.34
92a -8.3064 108a 0.1116 1.89
93a -7.4096 112a 0.6680 1.9
93a -7.4096 113a 0.7611 1.23
93a -7.4096 116a 0.9864 6.52
93a -7.4096 117a 1.0189 6.11
94a -7.3463 112a 0.6680 2.29
94a -7.3463 114a 0.7867 3.71
94a -7.3463 116a 0.9864 5.42

200 singlet∆E (eV): 7.78Osc. strength : 1.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3064 106a -0.1457 4.64
92a -8.3064 107a 0.0891 8
92a -8.3064 108a 0.1116 66.81
92a -8.3064 110a 0.4256 1.15
92a -8.3064 112a 0.6680 1.95
97a -6.6938 121a 1.5943 1.71
99a -6.3021 127a 2.1782 1.64

Final results

Total Energy -1929.39884427 Eh
Final Single Point Energy -1929.30588974
CPCM Dielectric -0.07886803 Eh
Nuclear Repulsion 2658.62034686 Eh

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