GENERAL INFO

Title: /Principal_dataset/3g 3g-f_methanol__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328763
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H13ClN6O2S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 C22 1.665412
S2 C20 1.665454
H3 C11 1.083988
N4 H30 1.019771
N4 C23 1.326463
N4 H29 1.007992
N5 C17 1.330246
N5 H32 1.008540
N5 H31 1.013863
O6 C26 1.240864
O7 C16 1.242478
C8 C15 1.512684
C8 H35 1.095860
C8 C12 1.518025
C8 C25 1.506705
C9 H36 1.084149
C9 C11 1.385176
C9 C10 1.385656
C10 H37 1.082288
C10 C12 1.391462
C11 C13 1.384865
C12 C14 1.395905
C13 H38 1.083329
C13 C14 1.385287
C14 Cl39 1.737898
C15 C16 1.409273
C15 C17 1.385650
C16 N18 1.392445
C17 N19 1.368646
N18 H34 1.012053
N18 C20 1.344091
N19 C20 1.352108
N19 H28 1.012182
N21 C23 1.371426
N21 H27 1.012574
N21 C22 1.351972
C22 N24 1.345413
C23 C25 1.385592
N24 C26 1.391380
N24 H33 1.012228
C25 C26 1.414390

Solvation input

CPCM Dielectric -0.07217261Eh

Parameters:
Epsilon 32.6130
Refrac 1.3288
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2313.68812397 Eh
Nuclear Repulsion 2885.64558556 Eh
Electronic Energy -5199.33370953 Eh
One Electron Energy -8915.30444840 Eh
Two Electron Energy 3715.97073887 Eh
Potential Energy -4619.79865500 Eh
Kinetic Energy 2306.11053102 Eh
Virial Ratio 2.00328588

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.90172 7.42089 -0.48083
y 3.51031 -3.53594 -0.02563
z -1.79987 1.37916 -0.42072
μ [Debye] 1.62528

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root Spin Total energy (au) ∆E (eV) ∆E (cm-1) nm osc. strength Transition dipole moment
x y z Total
GS Singlet -85.027677 0.00 0 0.0000
1 singlet -84.876802 4.11 33113 301.998 2.69E-03 1.56E-01 4.71E-02 7.38E-03 1.63E-01
2 singlet -84.876475 4.11 33185 301.344 7.61E-04 7.86E-02 3.67E-02 3.69E-03 8.68E-02
3 singlet -84.870289 4.28 34543 289.501 4.87E-01 2.09 4.91E-01 8.75E-02 2.15
4 singlet -84.860795 4.54 36626 273.031 9.90E-02 3.95E-01 -5.24E-01 -6.76E-01 9.43E-01
5 singlet -84.855950 4.67 37690 265.328 6.85E-02 3.34E-01 4.48E-01 -5.34E-01 7.73E-01
6 singlet -84.854821 4.70 37937 263.594 6.36E-02 1.06E-01 7.29E-01 -9.39E-02 7.43E-01
7 singlet -84.849919 4.84 39013 256.325 2.80E-01 -3.85E-01 1.06 1.04 1.53
8 singlet -84.847605 4.90 39521 253.032 2.28E-02 -2.78E-01 -3.34E-01 3.05E-02 4.36E-01
9 singlet -84.846422 4.93 39781 251.380 1.61E-01 -1.06 -4.59E-02 -4.43E-01 1.15
10 singlet -84.843890 5.00 40336 247.917 1.56E-03 -9.94E-02 -3.19E-02 4.28E-02 1.12E-01
11 singlet -84.843229 5.02 40481 247.029 7.20E-03 6.77E-02 -1.41E-01 -1.84E-01 2.42E-01
12 singlet -84.842163 5.05 40716 245.609 2.32E-02 3.62E-01 1.92E-01 -1.41E-01 4.33E-01
13 singlet -84.840919 5.08 40989 243.973 3.07E-02 -4.08E-01 -2.47E-01 1.37E-01 4.96E-01
14 singlet -84.839319 5.13 41340 241.900 7.73E-03 -2.27E-01 -6.80E-02 7.33E-02 2.48E-01
15 singlet -84.838451 5.15 41530 240.791 9.71E-03 2.58E-01 -9.81E-02 -2.29E-02 2.77E-01
16 singlet -84.836086 5.21 42049 237.819 9.99E-03 2.05E-01 7.78E-02 1.73E-01 2.79E-01
17 singlet -84.835669 5.22 42141 237.302 8.50E-03 4.75E-02 -2.38E-01 -8.60E-02 2.57E-01
18 singlet -84.834729 5.25 42347 236.146 1.16E-02 -2.53E-01 -1.93E-02 1.60E-01 3.01E-01
19 singlet -84.832884 5.30 42752 233.910 2.05E-02 -3.60E-01 -1.58E-01 -5.58E-02 3.97E-01
20 singlet -84.830583 5.36 43257 231.179 3.24E-02 4.31E-01 2.28E-01 9.01E-02 4.96E-01
21 singlet -84.829541 5.39 43486 229.963 2.54E-01 1.24 5.98E-01 1.46E-01 1.38
22 singlet -84.828976 5.41 43610 229.309 1.53E-02 3.24E-01 -8.80E-02 -5.54E-02 3.40E-01
23 singlet -84.828254 5.43 43768 228.479 4.86E-02 -8.48E-02 3.93E-01 4.51E-01 6.04E-01
24 singlet -84.828157 5.43 43790 228.367 4.70E-03 1.48E-01 -6.76E-03 1.15E-01 1.88E-01
25 singlet -84.825959 5.49 44272 225.879 8.18E-02 -4.72E-01 2.94E-01 5.46E-01 7.80E-01
26 singlet -84.825280 5.51 44421 225.122 3.86E-03 -9.04E-02 -1.18E-01 7.95E-02 1.69E-01
27 singlet -84.824419 5.53 44610 224.169 8.91E-03 1.86E-01 -1.64E-01 -6.09E-02 2.56E-01
28 singlet -84.823631 5.55 44783 223.303 2.06E-03 -2.74E-02 3.56E-02 -1.14E-01 1.23E-01
29 singlet -84.822747 5.58 44977 222.339 3.47E-02 -3.86E-01 -2.39E-01 -2.19E-01 5.04E-01
30 singlet -84.821014 5.62 45357 220.475 3.85E-02 -1.07E-02 4.98E-01 -1.77E-01 5.29E-01
31 singlet -84.820107 5.65 45556 219.511 6.33E-02 3.47E-02 4.20E-01 -5.29E-01 6.76E-01
32 singlet -84.819732 5.66 45639 219.115 8.12E-03 4.48E-02 2.33E-01 -4.54E-02 2.42E-01
33 singlet -84.819510 5.66 45687 218.882 8.42E-03 1.29E-01 1.51E-01 -1.45E-01 2.46E-01
34 singlet -84.817210 5.73 46192 216.490 1.76E-02 -2.98E-01 -3.20E-02 1.87E-01 3.54E-01
35 singlet -84.816743 5.74 46295 216.010 6.33E-03 1.89E-01 8.56E-02 -4.47E-02 2.12E-01
36 singlet -84.816333 5.75 46384 215.592 8.29E-03 8.57E-02 5.78E-02 2.19E-01 2.42E-01
37 singlet -84.815560 5.77 46554 214.805 2.22E-02 -6.44E-02 3.84E-01 7.29E-02 3.96E-01
38 singlet -84.815379 5.78 46594 214.622 3.45E-05 1.86E-03 -3.60E-03 1.50E-02 1.54E-02
39 singlet -84.814704 5.80 46742 213.942 6.22E-04 6.00E-05 5.10E-02 4.22E-02 6.62E-02
40 singlet -84.814440 5.80 46800 213.678 3.59E-02 -1.97E-01 -1.13E-01 -4.48E-01 5.02E-01
41 singlet -84.814220 5.81 46848 213.457 3.13E-02 3.60E-01 -4.42E-03 -3.01E-01 4.69E-01
42 singlet -84.813604 5.83 46983 212.843 5.99E-03 1.39E-01 2.33E-02 1.48E-01 2.04E-01
43 singlet -84.812830 5.85 47153 212.077 7.17E-03 1.53E-01 1.59E-01 -3.39E-02 2.23E-01
44 singlet -84.811288 5.89 47492 210.565 1.78E-02 3.66E-02 -3.47E-01 4.11E-02 3.51E-01
45 singlet -84.811098 5.89 47533 210.381 1.45E-02 1.09E-01 -2.96E-01 3.40E-02 3.17E-01
46 singlet -84.809844 5.93 47809 209.169 7.07E-03 -1.22E-01 1.76E-01 -5.05E-02 2.20E-01
47 singlet -84.809511 5.94 47882 208.850 1.33E-01 -2.67E-01 7.62E-01 -5.17E-01 9.59E-01
48 singlet -84.808583 5.96 48085 207.965 2.32E-02 2.34E-01 -2.66E-01 1.82E-01 3.99E-01
49 singlet -84.808009 5.98 48211 207.422 5.22E-02 5.65E-01 -2.54E-02 1.92E-01 5.97E-01
50 singlet -84.806932 6.01 48448 206.410 5.91E-03 1.50E-01 9.36E-02 -9.41E-02 2.00E-01
51 singlet -84.806718 6.01 48495 206.210 3.18E-02 -1.23E-01 2.45E-01 -3.74E-01 4.65E-01
52 singlet -84.805196 6.05 48829 204.799 3.53E-02 1.72E-01 -2.71E-01 3.67E-01 4.87E-01
53 singlet -84.804525 6.07 48976 204.183 1.11E-02 -2.26E-01 -1.28E-01 -8.41E-02 2.74E-01
54 singlet -84.802066 6.14 49516 201.958 6.63E-03 5.12E-02 1.51E-01 -1.35E-01 2.09E-01
55 singlet -84.801113 6.17 49725 201.108 5.51E-03 1.42E-01 -8.07E-02 -9.90E-02 1.91E-01
56 singlet -84.800960 6.17 49759 200.973 2.64E-02 2.08E-01 -1.81E-01 -3.13E-01 4.18E-01
57 singlet -84.800443 6.18 49872 200.516 1.78E-02 8.50E-02 3.25E-01 6.36E-02 3.42E-01
58 singlet -84.799606 6.21 50056 199.779 6.33E-03 8.39E-02 1.84E-01 2.37E-02 2.04E-01
59 singlet -84.799369 6.21 50108 199.572 2.94E-03 5.70E-03 4.69E-04 1.38E-01 1.39E-01
60 singlet -84.798806 6.23 50231 199.081 3.89E-03 1.11E-01 -1.93E-02 1.12E-01 1.59E-01
61 singlet -84.798555 6.23 50286 198.863 4.94E-03 -1.02E-01 -7.11E-02 -1.29E-01 1.79E-01
62 singlet -84.798486 6.24 50301 198.804 6.32E-03 3.49E-02 -1.99E-01 -2.38E-02 2.03E-01
63 singlet -84.798219 6.24 50360 198.572 1.58E-02 -8.56E-02 -2.90E-01 1.10E-01 3.21E-01
64 singlet -84.797459 6.26 50527 197.917 5.16E-03 -9.28E-02 -1.55E-01 -2.67E-02 1.83E-01
65 singlet -84.797273 6.27 50568 197.757 2.61E-02 -1.48E-01 -2.13E-01 -3.19E-01 4.12E-01
66 singlet -84.796339 6.29 50773 196.958 1.95E-02 -2.15E-01 2.70E-01 8.54E-02 3.55E-01
67 singlet -84.795778 6.31 50896 196.482 3.20E-03 -7.87E-02 1.18E-01 2.17E-02 1.43E-01
68 singlet -84.795402 6.32 50978 196.164 1.94E-03 -9.46E-02 -5.02E-02 3.33E-02 1.12E-01
69 singlet -84.794713 6.34 51129 195.584 2.27E-03 -5.04E-02 3.47E-02 1.04E-01 1.20E-01
70 singlet -84.794436 6.35 51190 195.352 2.58E-03 -6.44E-02 9.71E-02 5.49E-02 1.28E-01
71 singlet -84.794147 6.35 51254 195.109 1.20E-02 2.57E-01 -9.55E-02 4.66E-02 2.78E-01
72 singlet -84.793926 6.36 51302 194.926 6.20E-03 -3.30E-02 -8.76E-02 -1.76E-01 1.99E-01
73 singlet -84.793763 6.37 51338 194.789 2.10E-02 1.42E-01 7.34E-02 3.30E-01 3.67E-01
74 singlet -84.792701 6.39 51571 193.909 4.83E-05 -8.59E-03 -1.53E-02 3.29E-04 1.76E-02
75 singlet -84.791998 6.41 51725 193.331 1.31E-03 5.96E-02 5.79E-02 -3.77E-02 9.13E-02
76 singlet -84.791130 6.44 51916 192.621 9.39E-03 -6.11E-02 2.30E-01 -5.24E-02 2.44E-01
77 singlet -84.790777 6.45 51993 192.334 2.20E-03 -8.40E-02 -4.19E-02 7.14E-02 1.18E-01
78 singlet -84.790510 6.45 52052 192.118 1.92E-02 -2.14E-01 1.30E-01 2.41E-01 3.48E-01
79 singlet -84.789639 6.48 52243 191.415 2.11E-02 -3.24E-02 3.50E-01 9.74E-02 3.64E-01
80 singlet -84.789160 6.49 52348 191.030 3.36E-03 8.86E-02 -2.22E-02 1.13E-01 1.45E-01
81 singlet -84.788937 6.50 52397 190.852 9.81E-03 1.71E-01 -1.48E-01 -1.01E-01 2.48E-01
82 singlet -84.788659 6.50 52458 190.630 4.92E-03 -9.74E-02 -1.43E-01 -3.01E-02 1.75E-01
83 singlet -84.787113 6.55 52798 189.405 2.05E-02 -8.97E-02 3.40E-01 -6.40E-02 3.58E-01
84 singlet -84.786588 6.56 52913 188.992 4.44E-02 -1.92E-01 4.76E-01 -1.10E-01 5.25E-01
85 singlet -84.785198 6.60 53218 187.909 2.51E-01 -2.02E-01 1.09 5.65E-01 1.24
86 singlet -84.784984 6.60 53265 187.743 2.17E-01 -5.41E-02 1.13 2.20E-01 1.15
87 singlet -84.784425 6.62 53388 187.312 1.72E-02 1.73E-01 1.77E-01 -2.12E-01 3.26E-01
88 singlet -84.784070 6.63 53465 187.039 3.97E-02 7.55E-03 -3.85E-01 -3.09E-01 4.95E-01
89 singlet -84.783075 6.66 53684 186.278 3.82E-02 2.28E-01 -3.58E-01 2.32E-01 4.84E-01
90 singlet -84.782330 6.68 53847 185.712 8.35E-02 -6.88E-01 1.90E-01 -1.76E-02 7.14E-01
91 singlet -84.781534 6.70 54022 185.112 1.09E-01 -3.58E-01 2.83E-01 -6.75E-01 8.16E-01
92 singlet -84.781279 6.70 54078 184.920 2.35E-01 -1.16 2.68E-01 -1.05E-01 1.19
93 singlet -84.780757 6.72 54193 184.529 4.51E-02 2.73E-01 1.67E-01 -4.13E-01 5.23E-01
94 singlet -84.780591 6.72 54229 184.405 1.57E-01 -5.05E-01 -2.85E-01 7.86E-01 9.77E-01
95 singlet -84.779734 6.75 54417 183.768 5.50E-03 1.67E-01 -6.25E-02 3.70E-02 1.82E-01
96 singlet -84.779100 6.76 54556 183.299 2.98E-01 -9.83E-03 -1.18 6.27E-01 1.34
97 singlet -84.778658 6.78 54653 182.974 1.86E-01 3.13E-01 -9.00E-01 4.60E-01 1.05
98 singlet -84.778320 6.79 54727 182.726 1.70E-02 -2.66E-01 -6.76E-02 -1.65E-01 3.20E-01
99 singlet -84.777796 6.80 54842 182.343 3.26E-02 -2.77E-02 -1.72E-01 4.06E-01 4.42E-01
100 singlet -84.777202 6.82 54973 181.910 6.63E-02 -1.70E-01 -5.93E-01 -1.27E-01 6.30E-01
101 singlet -84.777142 6.82 54986 181.867 3.30E-03 -9.11E-02 6.94E-02 -8.14E-02 1.40E-01
102 singlet -84.776867 6.82 55046 181.667 1.57E-02 2.73E-01 1.36E-01 3.07E-02 3.07E-01
103 singlet -84.776586 6.83 55108 181.464 1.42E-02 2.29E-01 -1.88E-02 -1.79E-01 2.92E-01
104 singlet -84.776453 6.84 55137 181.368 2.60E-02 1.16E-01 -3.06E-01 2.20E-01 3.94E-01
105 singlet -84.776134 6.84 55207 181.138 9.07E-02 1.71E-01 6.02E-01 -3.85E-01 7.35E-01
106 singlet -84.775722 6.86 55298 180.841 4.78E-03 6.83E-02 -1.18E-01 -9.86E-02 1.68E-01
107 singlet -84.775343 6.87 55381 180.570 4.18E-02 8.93E-02 3.97E-01 -2.88E-01 4.98E-01
108 singlet -84.775086 6.87 55437 180.386 9.87E-03 7.57E-02 -2.29E-01 1.66E-02 2.42E-01
109 singlet -84.774891 6.88 55480 180.247 1.09E-02 -6.17E-03 -1.91E-01 1.67E-01 2.54E-01
110 singlet -84.774687 6.88 55525 180.102 6.77E-02 -4.36E-02 -3.82E-01 5.03E-01 6.33E-01
111 singlet -84.774495 6.89 55567 179.965 9.63E-03 -8.75E-02 -8.84E-02 2.03E-01 2.38E-01
112 singlet -84.774419 6.89 55583 179.912 3.50E-03 9.62E-02 -1.01E-01 3.53E-02 1.44E-01
113 singlet -84.773857 6.91 55707 179.513 2.02E-03 -4.88E-02 1.94E-02 -9.60E-02 1.09E-01
114 singlet -84.772922 6.93 55912 178.854 1.25E-02 2.28E-01 1.38E-01 -5.28E-02 2.72E-01
115 singlet -84.772423 6.95 56022 178.505 3.77E-02 -2.38E-01 -1.23E-01 3.86E-01 4.71E-01
116 singlet -84.771978 6.96 56119 178.194 3.46E-02 -3.98E-01 7.36E-02 -1.96E-01 4.50E-01
117 singlet -84.771677 6.97 56185 177.984 1.05E-01 5.65E-01 -3.58E-01 4.09E-01 7.84E-01
118 singlet -84.771470 6.97 56231 177.840 7.29E-02 -6.46E-01 -8.61E-02 3.22E-02 6.53E-01
119 singlet -84.770772 6.99 56384 177.357 4.69E-02 -1.93E-01 2.83E-01 -3.94E-01 5.23E-01
120 singlet -84.770187 7.01 56512 176.955 1.41E-02 2.79E-01 -5.06E-02 -4.08E-02 2.87E-01
121 singlet -84.769926 7.01 56570 176.775 8.24E-03 6.80E-02 -2.08E-01 4.30E-03 2.19E-01
122 singlet -84.769483 7.03 56667 176.472 9.57E-02 -4.20E-01 -4.82E-01 -3.82E-01 7.45E-01
123 singlet -84.768870 7.04 56801 176.054 1.38E-02 1.65E-01 2.27E-01 -2.63E-02 2.83E-01
124 singlet -84.768549 7.05 56872 175.836 7.12E-03 1.74E-01 5.99E-02 8.50E-02 2.03E-01
125 singlet -84.768224 7.06 56943 175.616 1.97E-03 -6.34E-02 2.75E-02 8.14E-02 1.06E-01
126 singlet -84.767954 7.07 57002 175.433 5.41E-03 8.07E-02 -5.98E-02 1.45E-01 1.76E-01
127 singlet -84.767821 7.07 57032 175.343 2.01E-03 -1.07E-01 -1.06E-03 -7.45E-03 1.07E-01
128 singlet -84.767450 7.08 57113 175.093 1.82E-02 -2.56E-01 5.19E-02 -1.92E-01 3.24E-01
129 singlet -84.767224 7.09 57163 174.941 1.32E-02 1.41E-01 3.01E-02 -2.35E-01 2.76E-01
130 singlet -84.766864 7.10 57242 174.700 1.24E-02 2.50E-01 7.94E-02 5.22E-02 2.67E-01
131 singlet -84.766587 7.10 57302 174.515 2.34E-02 7.03E-02 -2.78E-01 2.27E-01 3.66E-01
132 singlet -84.765951 7.12 57442 174.091 4.44E-02 -3.77E-01 -3.19E-01 -9.91E-02 5.04E-01
133 singlet -84.765574 7.13 57525 173.840 2.36E-02 -2.88E-01 -1.85E-01 -1.34E-01 3.68E-01
134 singlet -84.765293 7.14 57587 173.653 3.37E-02 -1.13E-01 3.52E-02 4.22E-01 4.38E-01
135 singlet -84.764956 7.15 57660 173.431 6.69E-02 -2.41E-01 6.15E-03 -5.68E-01 6.18E-01
136 singlet -84.764408 7.16 57781 173.070 4.59E-03 -7.39E-02 -3.54E-02 1.39E-01 1.61E-01
137 singlet -84.764343 7.17 57795 173.027 1.48E-02 1.16E-02 -2.90E-01 -7.76E-03 2.90E-01
138 singlet -84.764023 7.17 57865 172.817 7.98E-02 -3.87E-01 -5.41E-01 -1.03E-01 6.74E-01
139 singlet -84.763591 7.19 57960 172.535 6.50E-04 -4.84E-02 3.63E-02 5.17E-03 6.08E-02
140 singlet -84.763262 7.20 58032 172.320 5.04E-02 2.82E-01 -4.37E-01 1.23E-01 5.34E-01
141 singlet -84.762920 7.20 58107 172.097 3.73E-02 3.36E-01 2.79E-01 1.43E-01 4.60E-01
142 singlet -84.762486 7.22 58202 171.816 1.78E-02 -6.70E-04 1.24E-01 2.91E-01 3.17E-01
143 singlet -84.762120 7.23 58283 171.579 4.06E-02 -3.15E-01 2.51E-01 -2.58E-01 4.79E-01
144 singlet -84.761827 7.23 58347 171.390 3.61E-02 1.51E-01 -4.17E-01 -8.38E-02 4.51E-01
145 singlet -84.760989 7.26 58531 170.851 6.85E-02 -3.87E-01 4.81E-01 -5.74E-02 6.20E-01
146 singlet -84.760647 7.27 58606 170.632 4.45E-02 4.28E-01 -2.52E-01 5.43E-02 5.00E-01
147 singlet -84.760311 7.28 58680 170.418 1.19E-02 -1.80E-01 1.79E-01 -4.41E-02 2.58E-01
148 singlet -84.760088 7.28 58729 170.276 9.50E-02 -3.90E-01 5.87E-01 -1.87E-01 7.29E-01
149 singlet -84.760024 7.28 58743 170.235 4.85E-03 -8.60E-02 -1.24E-01 -6.46E-02 1.64E-01
150 singlet -84.759646 7.29 58826 169.995 1.91E-02 -2.12E-01 -1.43E-01 -2.04E-01 3.27E-01
151 singlet -84.759354 7.30 58890 169.810 4.58E-03 3.63E-02 1.00E-01 1.19E-01 1.60E-01
152 singlet -84.758523 7.32 59072 169.286 2.27E-02 3.03E-01 1.01E-01 -1.56E-01 3.56E-01
153 singlet -84.758116 7.34 59162 169.030 2.24E-03 2.58E-02 -1.07E-01 1.78E-02 1.11E-01
154 singlet -84.757998 7.34 59188 168.956 7.36E-03 -6.15E-02 1.92E-01 1.52E-02 2.02E-01
155 singlet -84.757456 7.35 59307 168.617 4.93E-03 -1.62E-01 -3.08E-02 2.66E-03 1.65E-01
156 singlet -84.757224 7.36 59357 168.473 1.81E-02 -7.51E-03 -1.71E-02 3.16E-01 3.17E-01
157 singlet -84.757134 7.36 59377 168.416 1.48E-02 1.92E-01 4.07E-02 2.09E-01 2.87E-01
158 singlet -84.756756 7.37 59460 168.182 3.81E-02 2.07E-01 4.07E-01 -4.61E-02 4.59E-01
159 singlet -84.756662 7.37 59481 168.124 1.22E-02 6.77E-02 -8.02E-02 2.38E-01 2.60E-01
160 singlet -84.756435 7.38 59531 167.983 1.77E-02 8.78E-02 2.91E-01 -7.66E-02 3.13E-01
161 singlet -84.756302 7.38 59560 167.900 2.10E-03 -7.54E-02 7.63E-02 1.08E-02 1.07E-01
162 singlet -84.756210 7.39 59580 167.844 3.22E-02 -2.04E-01 2.75E-01 -2.45E-01 4.22E-01
163 singlet -84.756074 7.39 59610 167.759 2.45E-02 3.34E-01 -7.32E-03 -1.53E-01 3.68E-01
164 singlet -84.755626 7.40 59708 167.483 9.38E-03 -2.00E-01 8.91E-02 -6.06E-02 2.27E-01
165 singlet -84.755379 7.41 59762 167.331 1.50E-02 -1.28E-01 2.20E-01 -1.31E-01 2.87E-01
166 singlet -84.755162 7.42 59810 167.198 4.26E-03 5.99E-04 -9.12E-03 -1.52E-01 1.53E-01
167 singlet -84.754968 7.42 59852 167.079 9.34E-03 -2.01E-01 -3.17E-02 -9.85E-02 2.26E-01
168 singlet -84.754353 7.44 59987 166.703 4.58E-03 -4.76E-02 1.28E-01 7.94E-02 1.58E-01
169 singlet -84.753971 7.45 60071 166.471 1.86E-03 6.42E-02 -7.03E-02 -3.35E-02 1.00E-01
170 singlet -84.753770 7.45 60115 166.348 3.66E-02 -2.70E-01 3.21E-01 -1.56E-01 4.48E-01
171 singlet -84.753378 7.46 60202 166.110 1.76E-02 -1.63E-01 2.53E-01 -7.47E-02 3.10E-01
172 singlet -84.753186 7.47 60244 165.995 3.63E-02 1.16E-01 -3.62E-01 2.32E-01 4.45E-01
173 singlet -84.752868 7.48 60313 165.802 3.86E-03 3.24E-02 1.13E-01 -8.45E-02 1.45E-01
174 singlet -84.752701 7.48 60350 165.702 1.09E-03 6.81E-02 -2.19E-02 -2.94E-02 7.73E-02
175 singlet -84.752341 7.49 60429 165.485 2.03E-03 -3.40E-02 -5.36E-03 -9.96E-02 1.05E-01
176 singlet -84.752254 7.49 60448 165.432 5.26E-03 -7.91E-02 -1.27E-01 7.83E-02 1.69E-01
177 singlet -84.751736 7.51 60562 165.122 8.19E-05 6.87E-03 4.72E-03 -1.93E-02 2.12E-02
178 singlet -84.751387 7.52 60639 164.913 5.35E-03 8.15E-02 7.26E-02 -1.31E-01 1.70E-01
179 singlet -84.750980 7.53 60728 164.671 9.00E-03 8.16E-02 -3.10E-02 2.02E-01 2.20E-01
180 singlet -84.750797 7.53 60768 164.562 7.87E-03 1.92E-01 -4.10E-02 -6.37E-02 2.06E-01
181 singlet -84.750366 7.55 60863 164.306 2.07E-03 -9.50E-02 2.93E-02 3.68E-02 1.06E-01
182 singlet -84.750072 7.55 60927 164.132 2.22E-03 -7.99E-02 7.49E-02 1.80E-03 1.09E-01
183 singlet -84.749767 7.56 60994 163.952 2.65E-03 -4.70E-02 -1.01E-01 -4.12E-02 1.19E-01
184 singlet -84.749458 7.57 61062 163.770 1.71E-02 -1.79E-01 2.45E-01 5.12E-03 3.04E-01
185 singlet -84.748969 7.58 61169 163.483 1.65E-03 7.83E-02 4.58E-02 -2.60E-02 9.43E-02
186 singlet -84.748583 7.59 61254 163.256 1.61E-02 -2.27E-01 -1.50E-01 -1.10E-01 2.94E-01
187 singlet -84.748430 7.60 61287 163.167 6.45E-03 -1.09E-01 -7.61E-02 -1.30E-01 1.86E-01
188 singlet -84.748081 7.61 61364 162.964 1.62E-03 6.31E-02 6.04E-02 -3.24E-02 9.32E-02
189 singlet -84.747552 7.62 61480 162.656 3.13E-03 -1.13E-01 4.96E-02 -3.84E-02 1.29E-01
190 singlet -84.747486 7.62 61495 162.617 4.45E-03 -2.45E-02 4.19E-02 -1.46E-01 1.54E-01
191 singlet -84.747104 7.63 61579 162.396 7.61E-03 -1.84E-01 -4.03E-02 7.00E-02 2.01E-01
192 singlet -84.747014 7.64 61598 162.344 4.28E-03 -1.37E-01 -5.04E-02 3.76E-02 1.51E-01
193 singlet -84.746741 7.64 61658 162.186 1.29E-02 2.61E-01 -3.28E-02 -1.31E-02 2.63E-01
194 singlet -84.746176 7.66 61782 161.860 9.24E-03 1.94E-01 -1.87E-02 -1.05E-01 2.21E-01
195 singlet -84.746096 7.66 61800 161.815 1.29E-02 1.12E-01 2.20E-01 -9.01E-02 2.63E-01
196 singlet -84.745707 7.67 61885 161.592 6.02E-03 -1.65E-01 -2.04E-03 -6.85E-02 1.78E-01
197 singlet -84.744992 7.69 62042 161.183 1.18E-02 2.49E-01 9.22E-03 -2.87E-02 2.50E-01
198 singlet -84.743783 7.73 62307 160.497 6.95E-03 4.99E-02 -1.79E-01 4.67E-02 1.91E-01
199 singlet -84.743717 7.73 62322 160.459 3.43E-03 -5.66E-02 -1.20E-01 2.05E-02 1.34E-01
200 singlet -84.743059 7.74 62466 160.088 8.34E-03 -1.66E-01 -7.63E-02 -1.02E-01 2.09E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.11Osc. strength : 2.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7249 105a -1.1321 45.72
101a -6.7249 106a -0.9414 34.97
101a -6.7249 108a -0.6319 2.32
102a -6.7038 105a -1.1321 10.49
102a -6.7038 106a -0.9414 2.25
103a -6.5939 105a -1.1321 1.04
104a -6.1532 105a -1.1321 1.25

2 singlet∆E (eV): 4.11Osc. strength : 7.61E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7249 105a -1.1321 10.47
101a -6.7249 106a -0.9414 2.17
102a -6.7038 105a -1.1321 45.09
102a -6.7038 106a -0.9414 34
102a -6.7038 107a -0.6678 1.06
102a -6.7038 108a -0.6319 1.96
102a -6.7038 110a -0.3470 1.03

3 singlet∆E (eV): 4.28Osc. strength : 4.87E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -6.1532 105a -1.1321 94.92

4 singlet∆E (eV): 4.54Osc. strength : 9.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.5939 105a -1.1321 1.74
104a -6.1532 106a -0.9414 81.52
104a -6.1532 108a -0.6319 11.79

5 singlet∆E (eV): 4.67Osc. strength : 6.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3381 107a -0.6678 1.15
103a -6.5939 107a -0.6678 1.62
104a -6.1532 106a -0.9414 3.4
104a -6.1532 107a -0.6678 79.6
104a -6.1532 108a -0.6319 6.86

6 singlet∆E (eV): 4.70Osc. strength : 6.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3381 108a -0.6319 1
104a -6.1532 106a -0.9414 9.19
104a -6.1532 107a -0.6678 9.6
104a -6.1532 108a -0.6319 72.79

7 singlet∆E (eV): 4.84Osc. strength : 2.80E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3381 105a -1.1321 1.27
102a -6.7038 105a -1.1321 1.33
103a -6.5939 105a -1.1321 88.38
104a -6.1532 106a -0.9414 1.26

8 singlet∆E (eV): 4.90Osc. strength : 2.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.2189 109a -0.4636 1.52
100a -7.0058 110a -0.3470 1.54
103a -6.5939 106a -0.9414 4.05
104a -6.1532 109a -0.4636 84.73
104a -6.1532 110a -0.3470 4.38

9 singlet∆E (eV): 4.93Osc. strength : 1.61E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.5939 106a -0.9414 75.46
103a -6.5939 108a -0.6319 9.63
104a -6.1532 109a -0.4636 3.62

10 singlet∆E (eV): 5.00Osc. strength : 1.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.2189 108a -0.6319 1.12
101a -6.7249 107a -0.6678 1.11
101a -6.7249 108a -0.6319 1.78
102a -6.7038 107a -0.6678 6.78
103a -6.5939 107a -0.6678 54.13
103a -6.5939 108a -0.6319 5.49
103a -6.5939 109a -0.4636 1.03
104a -6.1532 107a -0.6678 1.2
104a -6.1532 108a -0.6319 1.86
104a -6.1532 109a -0.4636 1.41

11 singlet∆E (eV): 5.02Osc. strength : 7.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7249 108a -0.6319 1.09
102a -6.7038 107a -0.6678 4.9
103a -6.5939 107a -0.6678 10.76
104a -6.1532 109a -0.4636 3.61
104a -6.1532 110a -0.3470 73.64

12 singlet∆E (eV): 5.05Osc. strength : 2.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7249 107a -0.6678 7.79
101a -6.7249 108a -0.6319 2.12
102a -6.7038 106a -0.9414 2.26
102a -6.7038 107a -0.6678 33.81
102a -6.7038 108a -0.6319 5.03
103a -6.5939 106a -0.9414 4.27
103a -6.5939 108a -0.6319 33.62

13 singlet∆E (eV): 5.08Osc. strength : 3.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.2189 107a -0.6678 2.76
101a -6.7249 106a -0.9414 1.1
101a -6.7249 108a -0.6319 7.22
102a -6.7038 107a -0.6678 29.54
102a -6.7038 108a -0.6319 1.14
103a -6.5939 106a -0.9414 4.55
103a -6.5939 107a -0.6678 20.3
103a -6.5939 108a -0.6319 25.09
104a -6.1532 107a -0.6678 1.04

14 singlet∆E (eV): 5.13Osc. strength : 7.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7249 106a -0.9414 6.82
101a -6.7249 107a -0.6678 6.92
101a -6.7249 108a -0.6319 52.06
101a -6.7249 109a -0.4636 1.71
102a -6.7038 106a -0.9414 1.15
102a -6.7038 108a -0.6319 11.36
103a -6.5939 106a -0.9414 1.4
103a -6.5939 108a -0.6319 11.17

15 singlet∆E (eV): 5.15Osc. strength : 9.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4090 109a -0.4636 2.57
99a -7.2189 105a -1.1321 1.13
99a -7.2189 109a -0.4636 1.37
100a -7.0058 105a -1.1321 65.22
100a -7.0058 106a -0.9414 6.68
100a -7.0058 110a -0.3470 2.79
102a -6.7038 105a -1.1321 5.96
102a -6.7038 106a -0.9414 3.15
104a -6.1532 109a -0.4636 1.05

16 singlet∆E (eV): 5.21Osc. strength : 9.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.7038 106a -0.9414 1.31
103a -6.5939 112a 0.0815 3.95
104a -6.1532 111a -0.1407 87.43

17 singlet∆E (eV): 5.22Osc. strength : 8.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4090 109a -0.4636 1.48
100a -7.0058 105a -1.1321 2.43
100a -7.0058 106a -0.9414 6.67
100a -7.0058 110a -0.3470 1.58
101a -6.7249 105a -1.1321 3.86
101a -6.7249 106a -0.9414 5.74
102a -6.7038 105a -1.1321 25.79
102a -6.7038 106a -0.9414 43
102a -6.7038 107a -0.6678 1.13
104a -6.1532 111a -0.1407 2.34

18 singlet∆E (eV): 5.25Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7249 105a -1.1321 35.02
101a -6.7249 106a -0.9414 44.79
101a -6.7249 107a -0.6678 2.06
101a -6.7249 108a -0.6319 5.33
102a -6.7038 105a -1.1321 4.63
102a -6.7038 106a -0.9414 5.27

19 singlet∆E (eV): 5.30Osc. strength : 2.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4090 107a -0.6678 1.1
97a -7.4090 109a -0.4636 8.19
97a -7.4090 110a -0.3470 1.45
98a -7.3381 106a -0.9414 1.47
98a -7.3381 110a -0.3470 1.1
99a -7.2189 107a -0.6678 1.55
99a -7.2189 109a -0.4636 3.93
100a -7.0058 105a -1.1321 23.26
100a -7.0058 106a -0.9414 11.88
100a -7.0058 107a -0.6678 4.85

20 singlet∆E (eV): 5.36Osc. strength : 3.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3381 109a -0.4636 2.54
99a -7.2189 105a -1.1321 4.71
100a -7.0058 107a -0.6678 1.08
102a -6.7038 109a -0.4636 1.03
103a -6.5939 108a -0.6319 1.7
103a -6.5939 109a -0.4636 72.92
103a -6.5939 110a -0.3470 5.66
104a -6.1532 112a 0.0815 2.83

21 singlet∆E (eV): 5.39Osc. strength : 2.54E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4090 106a -0.9414 1.09
98a -7.3381 106a -0.9414 5.6
99a -7.2189 105a -1.1321 67.52
99a -7.2189 106a -0.9414 3.34
100a -7.0058 106a -0.9414 2.92
100a -7.0058 107a -0.6678 1.26
103a -6.5939 109a -0.4636 7.01
103a -6.5939 110a -0.3470 1.63

22 singlet∆E (eV): 5.41Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3381 105a -1.1321 1.4
99a -7.2189 105a -1.1321 4.18
100a -7.0058 106a -0.9414 8.63
103a -6.5939 109a -0.4636 4.69
103a -6.5939 110a -0.3470 11.71
103a -6.5939 111a -0.1407 14.24
104a -6.1532 112a 0.0815 45.4

23 singlet∆E (eV): 5.43Osc. strength : 4.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4090 106a -0.9414 1.44
98a -7.3381 105a -1.1321 4.16
98a -7.3381 106a -0.9414 1.78
99a -7.2189 107a -0.6678 2.31
100a -7.0058 105a -1.1321 2.09
100a -7.0058 106a -0.9414 42.03
100a -7.0058 107a -0.6678 17.18
100a -7.0058 110a -0.3470 2.57
103a -6.5939 110a -0.3470 1.56
103a -6.5939 111a -0.1407 4.51

24 singlet∆E (eV): 5.43Osc. strength : 4.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4840 107a -0.6678 1.34
95a -8.4094 107a -0.6678 2.15
97a -7.4090 106a -0.9414 1.05
97a -7.4090 109a -0.4636 2.11
99a -7.2189 105a -1.1321 1.8
99a -7.2189 107a -0.6678 2.67
99a -7.2189 109a -0.4636 2.38
100a -7.0058 106a -0.9414 3.26
100a -7.0058 107a -0.6678 45.28
100a -7.0058 108a -0.6319 2.5

25 singlet∆E (eV): 5.49Osc. strength : 8.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4090 105a -1.1321 2.73
98a -7.3381 105a -1.1321 51.48
98a -7.3381 106a -0.9414 2.32
99a -7.2189 105a -1.1321 1.59
99a -7.2189 106a -0.9414 17.03
100a -7.0058 107a -0.6678 1.43
101a -6.7249 108a -0.6319 1.19
102a -6.7038 108a -0.6319 2.28
103a -6.5939 110a -0.3470 8.3

26 singlet∆E (eV): 5.51Osc. strength : 3.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4090 108a -0.6319 1.03
97a -7.4090 110a -0.3470 1.32
98a -7.3381 105a -1.1321 2.29
98a -7.3381 110a -0.3470 1.11
99a -7.2189 106a -0.9414 1.93
100a -7.0058 106a -0.9414 4.08
100a -7.0058 108a -0.6319 1.02
100a -7.0058 109a -0.4636 1.02
100a -7.0058 110a -0.3470 7.05
101a -6.7249 108a -0.6319 1.22

27 singlet∆E (eV): 5.53Osc. strength : 8.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3381 105a -1.1321 3.58
99a -7.2189 106a -0.9414 1.35
99a -7.2189 108a -0.6319 1.03
100a -7.0058 106a -0.9414 5.22
100a -7.0058 108a -0.6319 9.1
101a -6.7249 107a -0.6678 3.77
101a -6.7249 108a -0.6319 7.38
102a -6.7038 107a -0.6678 4.18
102a -6.7038 108a -0.6319 51.62
102a -6.7038 111a -0.1407 1.47

28 singlet∆E (eV): 5.55Osc. strength : 2.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3381 105a -1.1321 2.08
100a -7.0058 107a -0.6678 1.1
101a -6.7249 107a -0.6678 71.62
101a -6.7249 108a -0.6319 11.49
102a -6.7038 107a -0.6678 8.81

29 singlet∆E (eV): 5.58Osc. strength : 3.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4090 105a -1.1321 65.32
97a -7.4090 106a -0.9414 1.25
98a -7.3381 105a -1.1321 9.78
98a -7.3381 106a -0.9414 1.81
99a -7.2189 105a -1.1321 3.05
99a -7.2189 106a -0.9414 8.67
100a -7.0058 105a -1.1321 1.33
100a -7.0058 106a -0.9414 1.22
101a -6.7249 107a -0.6678 1.08

30 singlet∆E (eV): 5.62Osc. strength : 3.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3381 105a -1.1321 1.49
100a -7.0058 106a -0.9414 1.02
100a -7.0058 108a -0.6319 17.78
101a -6.7249 111a -0.1407 1.21
101a -6.7249 112a 0.0815 3.89
102a -6.7038 109a -0.4636 10.6
102a -6.7038 110a -0.3470 5.87
102a -6.7038 111a -0.1407 28.26
102a -6.7038 112a 0.0815 14.29
102a -6.7038 114a 0.3480 2.89

31 singlet∆E (eV): 5.65Osc. strength : 6.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7249 110a -0.3470 6.78
101a -6.7249 111a -0.1407 42.84
101a -6.7249 112a 0.0815 20.5
101a -6.7249 113a 0.2340 6.89
101a -6.7249 116a 0.6527 1.78
102a -6.7038 111a -0.1407 2.93
102a -6.7038 112a 0.0815 4.44
103a -6.5939 111a -0.1407 2.52
103a -6.5939 112a 0.0815 1.2

32 singlet∆E (eV): 5.66Osc. strength : 8.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4090 105a -1.1321 3.32
99a -7.2189 106a -0.9414 9
99a -7.2189 108a -0.6319 2.48
100a -7.0058 107a -0.6678 5.81
100a -7.0058 108a -0.6319 38.99
101a -6.7249 108a -0.6319 1.16
102a -6.7038 108a -0.6319 12.7
102a -6.7038 109a -0.4636 2
102a -6.7038 111a -0.1407 7.35
102a -6.7038 112a 0.0815 4.2

33 singlet∆E (eV): 5.66Osc. strength : 8.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4090 105a -1.1321 16.65
98a -7.3381 105a -1.1321 7.33
99a -7.2189 106a -0.9414 45.05
99a -7.2189 107a -0.6678 1.76
99a -7.2189 108a -0.6319 1.08
100a -7.0058 108a -0.6319 13.37
101a -6.7249 111a -0.1407 1.52
102a -6.7038 108a -0.6319 1.85

34 singlet∆E (eV): 5.73Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3381 105a -1.1321 5.1
98a -7.3381 106a -0.9414 41.15
99a -7.2189 105a -1.1321 3.56
99a -7.2189 107a -0.6678 3.07
103a -6.5939 111a -0.1407 5.44
104a -6.1532 112a 0.0815 5.85
104a -6.1532 113a 0.2340 9.55
104a -6.1532 114a 0.3480 16.45

35 singlet∆E (eV): 5.74Osc. strength : 6.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3381 105a -1.1321 2.34
98a -7.3381 106a -0.9414 24.35
99a -7.2189 105a -1.1321 1.89
99a -7.2189 106a -0.9414 3.07
99a -7.2189 107a -0.6678 3.08
103a -6.5939 111a -0.1407 8.49
104a -6.1532 112a 0.0815 6.84
104a -6.1532 113a 0.2340 27.2
104a -6.1532 114a 0.3480 13.11

36 singlet∆E (eV): 5.75Osc. strength : 8.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4090 107a -0.6678 2.76
98a -7.3381 106a -0.9414 1.84
99a -7.2189 107a -0.6678 3.2
99a -7.2189 108a -0.6319 2.09
100a -7.0058 107a -0.6678 1.18
101a -6.7249 109a -0.4636 1.79
102a -6.7038 107a -0.6678 2.08
102a -6.7038 109a -0.4636 66.4
102a -6.7038 111a -0.1407 5.79
102a -6.7038 112a 0.0815 2.64

37 singlet∆E (eV): 5.77Osc. strength : 2.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4840 107a -0.6678 1.58
95a -8.4094 107a -0.6678 3.28
97a -7.4090 105a -1.1321 2.44
97a -7.4090 106a -0.9414 5.69
97a -7.4090 107a -0.6678 19.22
98a -7.3381 106a -0.9414 2.36
99a -7.2189 106a -0.9414 1.53
99a -7.2189 107a -0.6678 16.29
99a -7.2189 108a -0.6319 14.54
100a -7.0058 107a -0.6678 7.39

38 singlet∆E (eV): 5.78Osc. strength : 3.45E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4090 107a -0.6678 1.16
99a -7.2189 107a -0.6678 2.03
101a -6.7249 108a -0.6319 1.67
101a -6.7249 109a -0.4636 88.51

39 singlet∆E (eV): 5.80Osc. strength : 6.22E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.4094 105a -1.1321 1.26
97a -7.4090 106a -0.9414 53.83
97a -7.4090 109a -0.4636 1.8
98a -7.3381 106a -0.9414 4.09
99a -7.2189 107a -0.6678 1.35
100a -7.0058 106a -0.9414 1.07
100a -7.0058 110a -0.3470 2.83
102a -6.7038 109a -0.4636 2.18
102a -6.7038 110a -0.3470 2.08
102a -6.7038 111a -0.1407 1.46

40 singlet∆E (eV): 5.80Osc. strength : 3.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4090 106a -0.9414 10.69
98a -7.3381 107a -0.6678 7.12
99a -7.2189 107a -0.6678 3.21
99a -7.2189 108a -0.6319 9.73
100a -7.0058 107a -0.6678 1.19
102a -6.7038 110a -0.3470 3.69
103a -6.5939 111a -0.1407 11.09
103a -6.5939 112a 0.0815 4.85
104a -6.1532 112a 0.0815 3.8
104a -6.1532 113a 0.2340 1.4

41 singlet∆E (eV): 5.81Osc. strength : 3.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.3234 108a -0.6319 2.63
97a -7.4090 106a -0.9414 6.9
97a -7.4090 107a -0.6678 2.48
98a -7.3381 106a -0.9414 1.06
98a -7.3381 107a -0.6678 14.83
99a -7.2189 107a -0.6678 5.77
99a -7.2189 108a -0.6319 24.88
99a -7.2189 111a -0.1407 1.02
100a -7.0058 107a -0.6678 1.7
103a -6.5939 112a 0.0815 4.21

42 singlet∆E (eV): 5.83Osc. strength : 5.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.2189 108a -0.6319 6.1
102a -6.7038 110a -0.3470 1.27
103a -6.5939 111a -0.1407 32.49
104a -6.1532 112a 0.0815 8.45
104a -6.1532 113a 0.2340 36.1
104a -6.1532 115a 0.5734 2.24

43 singlet∆E (eV): 5.85Osc. strength : 7.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.3234 108a -0.6319 2.45
97a -7.4090 106a -0.9414 2.58
97a -7.4090 108a -0.6319 1.38
97a -7.4090 110a -0.3470 1.2
98a -7.3381 106a -0.9414 1.15
99a -7.2189 107a -0.6678 1.21
99a -7.2189 108a -0.6319 1.63
100a -7.0058 108a -0.6319 1.43
100a -7.0058 109a -0.4636 2.97
102a -6.7038 110a -0.3470 65.63

44 singlet∆E (eV): 5.89Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.3234 105a -1.1321 4.4
96a -8.3234 107a -0.6678 2.14
96a -8.3234 108a -0.6319 16.74
97a -7.4090 108a -0.6319 5.86
98a -7.3381 107a -0.6678 14.55
100a -7.0058 108a -0.6319 1.09
101a -6.7249 110a -0.3470 36.24
101a -6.7249 111a -0.1407 2.35
102a -6.7038 110a -0.3470 2.15

45 singlet∆E (eV): 5.89Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.3234 105a -1.1321 1.43
96a -8.3234 108a -0.6319 6.09
97a -7.4090 108a -0.6319 3.75
98a -7.3381 107a -0.6678 15.53
99a -7.2189 107a -0.6678 1.64
99a -7.2189 108a -0.6319 1.38
101a -6.7249 110a -0.3470 49.41
101a -6.7249 111a -0.1407 3.08
102a -6.7038 110a -0.3470 6.74

46 singlet∆E (eV): 5.93Osc. strength : 7.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.3234 108a -0.6319 1.11
99a -7.2189 111a -0.1407 4.82
100a -7.0058 111a -0.1407 1.34
102a -6.7038 112a 0.0815 1.06
103a -6.5939 111a -0.1407 1.38
103a -6.5939 112a 0.0815 40.28
103a -6.5939 113a 0.2340 1.81
104a -6.1532 111a -0.1407 1.03
104a -6.1532 113a 0.2340 6.18
104a -6.1532 114a 0.3480 13.48

47 singlet∆E (eV): 5.94Osc. strength : 1.33E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5564 105a -1.1321 4.41
94a -8.4840 106a -0.9414 1.92
94a -8.4840 107a -0.6678 1.12
95a -8.4094 106a -0.9414 1.15
95a -8.4094 107a -0.6678 1.48
96a -8.3234 105a -1.1321 4.63
96a -8.3234 108a -0.6319 11.26
97a -7.4090 106a -0.9414 1.88
97a -7.4090 107a -0.6678 12.74
98a -7.3381 107a -0.6678 6.62

48 singlet∆E (eV): 5.96Osc. strength : 2.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.4094 107a -0.6678 2.63
96a -8.3234 105a -1.1321 1.65
96a -8.3234 108a -0.6319 3.24
97a -7.4090 107a -0.6678 28.58
98a -7.3381 107a -0.6678 14.9
98a -7.3381 108a -0.6319 11.75
99a -7.2189 107a -0.6678 16.24
99a -7.2189 108a -0.6319 8.01
103a -6.5939 107a -0.6678 2.06

49 singlet∆E (eV): 5.98Osc. strength : 5.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.3234 108a -0.6319 1.08
97a -7.4090 109a -0.4636 1.92
97a -7.4090 110a -0.3470 5.55
98a -7.3381 110a -0.3470 2.18
99a -7.2189 109a -0.4636 2.29
99a -7.2189 110a -0.3470 5.96
100a -7.0058 109a -0.4636 55.23
100a -7.0058 110a -0.3470 8.22
102a -6.7038 110a -0.3470 2.91

50 singlet∆E (eV): 6.01Osc. strength : 5.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4090 108a -0.6319 4.49
98a -7.3381 107a -0.6678 1.73
98a -7.3381 108a -0.6319 4.76
98a -7.3381 111a -0.1407 1.11
99a -7.2189 108a -0.6319 1.07
103a -6.5939 111a -0.1407 1.75
103a -6.5939 114a 0.3480 2.21
103a -6.5939 115a 0.5734 1.41
104a -6.1532 115a 0.5734 65.18
104a -6.1532 116a 0.6527 2.43

51 singlet∆E (eV): 6.01Osc. strength : 3.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.3234 105a -1.1321 1.24
97a -7.4090 107a -0.6678 1.17
97a -7.4090 108a -0.6319 22.53
98a -7.3381 107a -0.6678 7.78
98a -7.3381 108a -0.6319 35.16
99a -7.2189 107a -0.6678 1.05
99a -7.2189 108a -0.6319 8.23
104a -6.1532 115a 0.5734 10.11

52 singlet∆E (eV): 6.05Osc. strength : 3.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5564 105a -1.1321 2.62
94a -8.4840 105a -1.1321 1.05
95a -8.4094 106a -0.9414 1.2
96a -8.3234 105a -1.1321 2.33
96a -8.3234 107a -0.6678 1.8
96a -8.3234 108a -0.6319 15.95
97a -7.4090 107a -0.6678 1.99
97a -7.4090 108a -0.6319 41.4
98a -7.3381 108a -0.6319 17.23
99a -7.2189 108a -0.6319 4.02

53 singlet∆E (eV): 6.07Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.0058 111a -0.1407 1.34
103a -6.5939 112a 0.0815 17.29
103a -6.5939 113a 0.2340 12.27
103a -6.5939 114a 0.3480 14.46
104a -6.1532 115a 0.5734 4.43
104a -6.1532 116a 0.6527 33.87
104a -6.1532 117a 0.7524 2.43
104a -6.1532 118a 0.7657 2.62

54 singlet∆E (eV): 6.14Osc. strength : 6.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.2189 109a -0.4636 3.07
100a -7.0058 110a -0.3470 2.06
100a -7.0058 111a -0.1407 52.28
100a -7.0058 113a 0.2340 10.35
100a -7.0058 114a 0.3480 1.83
102a -6.7038 111a -0.1407 5.34
102a -6.7038 112a 0.0815 3.4
103a -6.5939 113a 0.2340 2.19
103a -6.5939 114a 0.3480 3.29
104a -6.1532 116a 0.6527 2.9

55 singlet∆E (eV): 6.17Osc. strength : 5.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.3234 105a -1.1321 14.13
96a -8.3234 106a -0.9414 8.29
96a -8.3234 108a -0.6319 1.94
97a -7.4090 109a -0.4636 1.33
97a -7.4090 111a -0.1407 1.12
98a -7.3381 109a -0.4636 10.78
98a -7.3381 111a -0.1407 4.48
99a -7.2189 109a -0.4636 13.4
99a -7.2189 111a -0.1407 1.46
99a -7.2189 112a 0.0815 2.33

56 singlet∆E (eV): 6.17Osc. strength : 2.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.3234 105a -1.1321 19.41
96a -8.3234 106a -0.9414 13
96a -8.3234 107a -0.6678 1.06
96a -8.3234 108a -0.6319 4.35
97a -7.4090 109a -0.4636 1.31
97a -7.4090 111a -0.1407 1.29
98a -7.3381 111a -0.1407 3.29
99a -7.2189 109a -0.4636 3.83
99a -7.2189 110a -0.3470 2.49
99a -7.2189 111a -0.1407 1.86

57 singlet∆E (eV): 6.18Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.3234 105a -1.1321 12.51
96a -8.3234 106a -0.9414 8.38
96a -8.3234 108a -0.6319 3.42
97a -7.4090 109a -0.4636 11.14
98a -7.3381 109a -0.4636 2.56
99a -7.2189 109a -0.4636 44.46
99a -7.2189 110a -0.3470 1.74
104a -6.1532 117a 0.7524 1.84

58 singlet∆E (eV): 6.21Osc. strength : 6.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.4094 107a -0.6678 1.72
97a -7.4090 107a -0.6678 1.41
97a -7.4090 109a -0.4636 9.97
98a -7.3381 109a -0.4636 48.44
99a -7.2189 109a -0.4636 3.72
99a -7.2189 110a -0.3470 3.31
100a -7.0058 112a 0.0815 1.34
102a -6.7038 111a -0.1407 1.24
102a -6.7038 112a 0.0815 1.88
103a -6.5939 109a -0.4636 3.42

59 singlet∆E (eV): 6.21Osc. strength : 2.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.3234 105a -1.1321 1.24
97a -7.4090 109a -0.4636 1.66
98a -7.3381 109a -0.4636 11.32
99a -7.2189 110a -0.3470 2.11
100a -7.0058 111a -0.1407 2.89
100a -7.0058 112a 0.0815 14.8
100a -7.0058 113a 0.2340 3.35
100a -7.0058 115a 0.5734 7.09
100a -7.0058 118a 0.7657 1.15
101a -6.7249 111a -0.1407 3.21

60 singlet∆E (eV): 6.23Osc. strength : 3.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4840 107a -0.6678 1.19
95a -8.4094 105a -1.1321 1.15
95a -8.4094 107a -0.6678 2.58
97a -7.4090 107a -0.6678 1.5
99a -7.2189 111a -0.1407 1.59
100a -7.0058 111a -0.1407 1.01
100a -7.0058 112a 0.0815 6.13
100a -7.0058 113a 0.2340 2.62
100a -7.0058 115a 0.5734 2.44
101a -6.7249 111a -0.1407 1.64

61 singlet∆E (eV): 6.23Osc. strength : 4.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4840 105a -1.1321 4.05
94a -8.4840 107a -0.6678 12.3
94a -8.4840 108a -0.6319 1.59
95a -8.4094 105a -1.1321 5.8
95a -8.4094 107a -0.6678 24.03
95a -8.4094 108a -0.6319 3.24
97a -7.4090 107a -0.6678 13.08
97a -7.4090 108a -0.6319 2.48
97a -7.4090 109a -0.4636 2.45
99a -7.2189 109a -0.4636 1.09

62 singlet∆E (eV): 6.24Osc. strength : 6.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.4094 105a -1.1321 1.41
95a -8.4094 107a -0.6678 1.18
98a -7.3381 109a -0.4636 1.35
99a -7.2189 110a -0.3470 1.36
100a -7.0058 111a -0.1407 2.47
100a -7.0058 112a 0.0815 3.59
100a -7.0058 113a 0.2340 4.43
100a -7.0058 115a 0.5734 1.02
101a -6.7249 111a -0.1407 1.74
101a -6.7249 112a 0.0815 19.54

63 singlet∆E (eV): 6.24Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.4094 107a -0.6678 1.41
98a -7.3381 109a -0.4636 1.13
100a -7.0058 113a 0.2340 1.1
101a -6.7249 111a -0.1407 28.25
101a -6.7249 112a 0.0815 12.96
101a -6.7249 116a 0.6527 4.14
101a -6.7249 118a 0.7657 2.33
102a -6.7038 111a -0.1407 1.01
102a -6.7038 112a 0.0815 18.98
103a -6.5939 119a 0.8945 1.59

64 singlet∆E (eV): 6.26Osc. strength : 5.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4090 109a -0.4636 1.62
97a -7.4090 110a -0.3470 6.28
98a -7.3381 109a -0.4636 3.46
98a -7.3381 110a -0.3470 10.19
99a -7.2189 110a -0.3470 46.05
100a -7.0058 110a -0.3470 3.56
101a -6.7249 111a -0.1407 1.52
101a -6.7249 112a 0.0815 3.19
103a -6.5939 113a 0.2340 2.91
103a -6.5939 114a 0.3480 3.05

65 singlet∆E (eV): 6.27Osc. strength : 2.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4090 110a -0.3470 1.64
99a -7.2189 110a -0.3470 4.67
99a -7.2189 111a -0.1407 2.03
100a -7.0058 111a -0.1407 2.07
100a -7.0058 113a 0.2340 1.91
102a -6.7038 112a 0.0815 1.3
103a -6.5939 113a 0.2340 7.93
103a -6.5939 114a 0.3480 2.22
103a -6.5939 116a 0.6527 2
103a -6.5939 118a 0.7657 2.07

66 singlet∆E (eV): 6.29Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.4094 105a -1.1321 1.02
97a -7.4090 110a -0.3470 8.69
98a -7.3381 110a -0.3470 35.41
98a -7.3381 111a -0.1407 6.09
98a -7.3381 112a 0.0815 1.07
99a -7.2189 110a -0.3470 5.62
99a -7.2189 112a 0.0815 2.79
103a -6.5939 110a -0.3470 2.47
103a -6.5939 113a 0.2340 6.66
104a -6.1532 117a 0.7524 5.28

67 singlet∆E (eV): 6.31Osc. strength : 3.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3381 110a -0.3470 7.91
98a -7.3381 111a -0.1407 1.47
98a -7.3381 112a 0.0815 2.58
99a -7.2189 110a -0.3470 3.43
99a -7.2189 111a -0.1407 18.08
100a -7.0058 110a -0.3470 1.13
100a -7.0058 113a 0.2340 1.49
101a -6.7249 116a 0.6527 1.25
103a -6.5939 112a 0.0815 2.23
103a -6.5939 113a 0.2340 1.35

68 singlet∆E (eV): 6.32Osc. strength : 1.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.4094 105a -1.1321 3.12
98a -7.3381 110a -0.3470 5.07
102a -6.7038 112a 0.0815 3.82
102a -6.7038 113a 0.2340 3.45
102a -6.7038 114a 0.3480 5.34
102a -6.7038 116a 0.6527 1.55
103a -6.5939 112a 0.0815 2.3
103a -6.5939 114a 0.3480 3.73
103a -6.5939 119a 0.8945 3.27
103a -6.5939 120a 0.9944 3.18

69 singlet∆E (eV): 6.34Osc. strength : 2.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4840 105a -1.1321 5.8
94a -8.4840 106a -0.9414 5.13
94a -8.4840 107a -0.6678 2.31
95a -8.4094 105a -1.1321 23.38
95a -8.4094 106a -0.9414 7.24
95a -8.4094 107a -0.6678 5.64
97a -7.4090 111a -0.1407 1.54
98a -7.3381 110a -0.3470 1.31
98a -7.3381 111a -0.1407 4.51
99a -7.2189 110a -0.3470 1.5

70 singlet∆E (eV): 6.35Osc. strength : 2.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.4094 105a -1.1321 3.43
95a -8.4094 106a -0.9414 1.7
99a -7.2189 111a -0.1407 1.26
101a -6.7249 112a 0.0815 2.04
101a -6.7249 114a 0.3480 1.69
101a -6.7249 116a 0.6527 1.04
102a -6.7038 112a 0.0815 5.88
102a -6.7038 113a 0.2340 5.58
102a -6.7038 114a 0.3480 14.53
102a -6.7038 116a 0.6527 5.77

71 singlet∆E (eV): 6.35Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3381 111a -0.1407 1.96
98a -7.3381 112a 0.0815 3.48
99a -7.2189 111a -0.1407 13.18
100a -7.0058 111a -0.1407 1.11
100a -7.0058 112a 0.0815 2.47
100a -7.0058 115a 0.5734 1.17
101a -6.7249 113a 0.2340 1.13
101a -6.7249 114a 0.3480 1.82
101a -6.7249 119a 0.8945 1.09
102a -6.7038 112a 0.0815 2.6

72 singlet∆E (eV): 6.36Osc. strength : 6.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4840 105a -1.1321 5.93
94a -8.4840 106a -0.9414 1.36
95a -8.4094 105a -1.1321 6.72
95a -8.4094 106a -0.9414 4.77
95a -8.4094 107a -0.6678 1.65
97a -7.4090 110a -0.3470 3.91
97a -7.4090 111a -0.1407 1.13
98a -7.3381 110a -0.3470 10.3
98a -7.3381 111a -0.1407 8
99a -7.2189 111a -0.1407 4.47

73 singlet∆E (eV): 6.37Osc. strength : 2.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4840 105a -1.1321 1.29
95a -8.4094 105a -1.1321 1.12
95a -8.4094 106a -0.9414 1.1
97a -7.4090 110a -0.3470 1.05
98a -7.3381 110a -0.3470 3.14
98a -7.3381 111a -0.1407 9.3
99a -7.2189 112a 0.0815 1.74
101a -6.7249 112a 0.0815 11.11
101a -6.7249 113a 0.2340 9.91
101a -6.7249 114a 0.3480 7.52

74 singlet∆E (eV): 6.39Osc. strength : 4.83E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4840 105a -1.1321 1.13
95a -8.4094 105a -1.1321 1.27
98a -7.3381 110a -0.3470 1.84
98a -7.3381 111a -0.1407 5.21
98a -7.3381 112a 0.0815 1.96
99a -7.2189 111a -0.1407 3.29
102a -6.7038 119a 0.8945 1.21
103a -6.5939 113a 0.2340 3.56
103a -6.5939 114a 0.3480 20.68
103a -6.5939 115a 0.5734 1.19

75 singlet∆E (eV): 6.41Osc. strength : 1.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7249 113a 0.2340 2.49
101a -6.7249 115a 0.5734 1.49
101a -6.7249 119a 0.8945 2.38
101a -6.7249 121a 1.0244 1.03
102a -6.7038 113a 0.2340 29.17
102a -6.7038 114a 0.3480 1.79
102a -6.7038 115a 0.5734 12.69
102a -6.7038 118a 0.7657 5.62
102a -6.7038 119a 0.8945 17.81
102a -6.7038 121a 1.0244 8.81

76 singlet∆E (eV): 6.44Osc. strength : 9.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.2189 111a -0.1407 5.57
101a -6.7249 114a 0.3480 1.65
103a -6.5939 114a 0.3480 6.69
103a -6.5939 115a 0.5734 11.28
104a -6.1532 121a 1.0244 9.31
104a -6.1532 122a 1.0919 47.22

77 singlet∆E (eV): 6.45Osc. strength : 2.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4840 105a -1.1321 1.91
95a -8.4094 105a -1.1321 1.25
99a -7.2189 111a -0.1407 1.27
101a -6.7249 111a -0.1407 1.46
101a -6.7249 113a 0.2340 8.87
101a -6.7249 114a 0.3480 18.39
101a -6.7249 115a 0.5734 1.05
101a -6.7249 117a 0.7524 5.68
101a -6.7249 118a 0.7657 7.38
101a -6.7249 119a 0.8945 5.47

78 singlet∆E (eV): 6.45Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5564 106a -0.9414 6.9
94a -8.4840 105a -1.1321 34.14
95a -8.4094 105a -1.1321 15.53
97a -7.4090 110a -0.3470 2.33
98a -7.3381 107a -0.6678 1.05
99a -7.2189 111a -0.1407 1.83
101a -6.7249 112a 0.0815 1.69
101a -6.7249 114a 0.3480 1.5
102a -6.7038 114a 0.3480 2.91
103a -6.5939 114a 0.3480 1.51

79 singlet∆E (eV): 6.48Osc. strength : 2.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4840 105a -1.1321 1.68
97a -7.4090 111a -0.1407 2.94
97a -7.4090 113a 0.2340 1.01
98a -7.3381 111a -0.1407 8.33
99a -7.2189 113a 0.2340 1.58
101a -6.7249 113a 0.2340 4.93
103a -6.5939 115a 0.5734 4.2
103a -6.5939 116a 0.6527 5.03
103a -6.5939 118a 0.7657 2.73
103a -6.5939 119a 0.8945 1.46

80 singlet∆E (eV): 6.49Osc. strength : 3.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4840 105a -1.1321 4.37
95a -8.4094 105a -1.1321 3.72
97a -7.4090 110a -0.3470 2.43
97a -7.4090 111a -0.1407 26.73
97a -7.4090 112a 0.0815 2.54
97a -7.4090 113a 0.2340 5.78
98a -7.3381 111a -0.1407 2.53
98a -7.3381 113a 0.2340 2.44
99a -7.2189 111a -0.1407 3.47
99a -7.2189 113a 0.2340 4.86

81 singlet∆E (eV): 6.50Osc. strength : 9.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.2189 111a -0.1407 1.9
100a -7.0058 111a -0.1407 6
100a -7.0058 112a 0.0815 3.9
100a -7.0058 113a 0.2340 9.99
100a -7.0058 114a 0.3480 2.24
101a -6.7249 119a 0.8945 1.07
102a -6.7038 111a -0.1407 1.67
102a -6.7038 113a 0.2340 17.53
102a -6.7038 114a 0.3480 28.97
102a -6.7038 115a 0.5734 2.84

82 singlet∆E (eV): 6.50Osc. strength : 4.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7249 111a -0.1407 1.47
101a -6.7249 112a 0.0815 3.2
101a -6.7249 113a 0.2340 32.87
101a -6.7249 114a 0.3480 29.47
101a -6.7249 116a 0.6527 1.58
101a -6.7249 117a 0.7524 5.93
101a -6.7249 118a 0.7657 1.11
101a -6.7249 120a 0.9944 1.86
101a -6.7249 123a 1.2498 1.09
102a -6.7038 112a 0.0815 1.02

83 singlet∆E (eV): 6.55Osc. strength : 2.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5564 105a -1.1321 1.32
99a -7.2189 113a 0.2340 3.25
100a -7.0058 111a -0.1407 2.01
100a -7.0058 112a 0.0815 7.76
100a -7.0058 113a 0.2340 9.92
100a -7.0058 114a 0.3480 4.11
102a -6.7038 113a 0.2340 1.02
102a -6.7038 114a 0.3480 1.26
102a -6.7038 115a 0.5734 2.17
103a -6.5939 115a 0.5734 27.63

84 singlet∆E (eV): 6.56Osc. strength : 4.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4090 111a -0.1407 7.89
97a -7.4090 112a 0.0815 2.78
97a -7.4090 113a 0.2340 2.64
98a -7.3381 113a 0.2340 1.62
99a -7.2189 113a 0.2340 2.51
100a -7.0058 111a -0.1407 2.76
100a -7.0058 112a 0.0815 3.7
100a -7.0058 113a 0.2340 17.43
101a -6.7249 114a 0.3480 1.14
102a -6.7038 114a 0.3480 2.22

85 singlet∆E (eV): 6.60Osc. strength : 2.51E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.4094 106a -0.9414 1.48
95a -8.4094 109a -0.4636 1.18
95a -8.4094 110a -0.3470 1.2
97a -7.4090 109a -0.4636 12.79
98a -7.3381 109a -0.4636 1.26
98a -7.3381 110a -0.3470 1.41
99a -7.2189 109a -0.4636 2.15
99a -7.2189 112a 0.0815 2.72
100a -7.0058 110a -0.3470 7.1
100a -7.0058 112a 0.0815 2.51

86 singlet∆E (eV): 6.60Osc. strength : 2.17E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.4094 105a -1.1321 1.17
95a -8.4094 106a -0.9414 4.79
95a -8.4094 108a -0.6319 1.2
96a -8.3234 106a -0.9414 2.32
97a -7.4090 109a -0.4636 9.68
97a -7.4090 110a -0.3470 1.68
97a -7.4090 111a -0.1407 2.79
98a -7.3381 110a -0.3470 1.31
99a -7.2189 109a -0.4636 1.77
99a -7.2189 111a -0.1407 3.18

87 singlet∆E (eV): 6.62Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5564 105a -1.1321 1.2
95a -8.4094 106a -0.9414 2.35
96a -8.3234 105a -1.1321 3.64
96a -8.3234 106a -0.9414 9.82
96a -8.3234 107a -0.6678 1.66
97a -7.4090 111a -0.1407 3.42
97a -7.4090 112a 0.0815 3.1
97a -7.4090 113a 0.2340 1.24
97a -7.4090 115a 0.5734 1.88
98a -7.3381 111a -0.1407 5.29

88 singlet∆E (eV): 6.63Osc. strength : 3.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4840 105a -1.1321 1.12
95a -8.4094 105a -1.1321 1.54
96a -8.3234 105a -1.1321 20.15
96a -8.3234 106a -0.9414 45.94
96a -8.3234 107a -0.6678 6.83
97a -7.4090 109a -0.4636 2.89
100a -7.0058 110a -0.3470 1.04
102a -6.7038 115a 0.5734 1.44
103a -6.5939 115a 0.5734 1.71
103a -6.5939 116a 0.6527 1.63

89 singlet∆E (eV): 6.66Osc. strength : 3.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4090 110a -0.3470 3.58
97a -7.4090 111a -0.1407 1.55
97a -7.4090 112a 0.0815 3.42
97a -7.4090 115a 0.5734 1.88
98a -7.3381 112a 0.0815 1.96
99a -7.2189 111a -0.1407 1.59
99a -7.2189 112a 0.0815 8.36
100a -7.0058 112a 0.0815 7.07
100a -7.0058 114a 0.3480 9.78
100a -7.0058 115a 0.5734 1.84

90 singlet∆E (eV): 6.68Osc. strength : 8.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4090 110a -0.3470 8.72
97a -7.4090 112a 0.0815 1.08
97a -7.4090 113a 0.2340 1.25
98a -7.3381 111a -0.1407 6.54
98a -7.3381 112a 0.0815 2.73
99a -7.2189 110a -0.3470 1.63
99a -7.2189 112a 0.0815 10.96
99a -7.2189 113a 0.2340 1.54
100a -7.0058 109a -0.4636 2.07
100a -7.0058 111a -0.1407 1.14

91 singlet∆E (eV): 6.70Osc. strength : 1.09E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5564 105a -1.1321 2.02
95a -8.4094 106a -0.9414 4
97a -7.4090 110a -0.3470 1.61
97a -7.4090 111a -0.1407 6.4
98a -7.3381 110a -0.3470 1.15
98a -7.3381 111a -0.1407 2.35
98a -7.3381 112a 0.0815 2.51
100a -7.0058 113a 0.2340 1.38
100a -7.0058 114a 0.3480 9.34
103a -6.5939 115a 0.5734 1.67

92 singlet∆E (eV): 6.70Osc. strength : 2.35E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4840 109a -0.4636 1.12
95a -8.4094 106a -0.9414 1.08
95a -8.4094 109a -0.4636 1.93
95a -8.4094 110a -0.3470 1.07
97a -7.4090 110a -0.3470 17.46
97a -7.4090 111a -0.1407 1.05
97a -7.4090 112a 0.0815 2.35
98a -7.3381 111a -0.1407 3.5
99a -7.2189 110a -0.3470 2.47
100a -7.0058 109a -0.4636 4.74

93 singlet∆E (eV): 6.72Osc. strength : 4.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5564 105a -1.1321 4.68
94a -8.4840 105a -1.1321 1.16
94a -8.4840 106a -0.9414 1.17
97a -7.4090 110a -0.3470 2.4
97a -7.4090 111a -0.1407 2.94
98a -7.3381 112a 0.0815 2.07
100a -7.0058 113a 0.2340 1.46
100a -7.0058 114a 0.3480 8.61
103a -6.5939 115a 0.5734 1.19
103a -6.5939 116a 0.6527 14.97

94 singlet∆E (eV): 6.72Osc. strength : 1.57E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5564 105a -1.1321 4.12
94a -8.4840 105a -1.1321 6.02
94a -8.4840 106a -0.9414 1.46
95a -8.4094 105a -1.1321 5.21
95a -8.4094 106a -0.9414 31.17
95a -8.4094 108a -0.6319 2.36
97a -7.4090 109a -0.4636 3.53
99a -7.2189 114a 0.3480 1.08
100a -7.0058 110a -0.3470 2.41
102a -6.7038 115a 0.5734 2.66

95 singlet∆E (eV): 6.75Osc. strength : 5.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4090 110a -0.3470 2.15
97a -7.4090 111a -0.1407 2.15
97a -7.4090 112a 0.0815 1.88
97a -7.4090 113a 0.2340 1.49
98a -7.3381 111a -0.1407 4.29
99a -7.2189 112a 0.0815 14.84
99a -7.2189 113a 0.2340 1.55
100a -7.0058 112a 0.0815 4.74
100a -7.0058 113a 0.2340 4.32
100a -7.0058 114a 0.3480 9.65

96 singlet∆E (eV): 6.76Osc. strength : 2.98E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5564 105a -1.1321 28.73
94a -8.4840 105a -1.1321 2.42
94a -8.4840 106a -0.9414 3.9
95a -8.4094 105a -1.1321 1.13
95a -8.4094 106a -0.9414 6.71
96a -8.3234 105a -1.1321 1.06
97a -7.4090 111a -0.1407 1.72
97a -7.4090 112a 0.0815 1.07
97a -7.4090 113a 0.2340 1.58
98a -7.3381 111a -0.1407 1.31

97 singlet∆E (eV): 6.78Osc. strength : 1.86E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5564 105a -1.1321 14.37
94a -8.4840 105a -1.1321 2.64
95a -8.4094 106a -0.9414 6.04
95a -8.4094 110a -0.3470 1.11
97a -7.4090 110a -0.3470 1.29
98a -7.3381 112a 0.0815 11.4
99a -7.2189 111a -0.1407 1.18
99a -7.2189 112a 0.0815 3.42
100a -7.0058 118a 0.7657 1.25
101a -6.7249 115a 0.5734 1.14

98 singlet∆E (eV): 6.79Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5564 105a -1.1321 3.66
94a -8.4840 106a -0.9414 3.66
94a -8.4840 108a -0.6319 1.43
97a -7.4090 111a -0.1407 2.89
97a -7.4090 112a 0.0815 5.06
98a -7.3381 111a -0.1407 3.72
98a -7.3381 112a 0.0815 24.29
98a -7.3381 114a 0.3480 1.04
99a -7.2189 111a -0.1407 2.95
99a -7.2189 113a 0.2340 1.35

99 singlet∆E (eV): 6.80Osc. strength : 3.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.4094 109a -0.4636 1.21
97a -7.4090 111a -0.1407 10.5
97a -7.4090 112a 0.0815 4.89
99a -7.2189 112a 0.0815 7.38
99a -7.2189 113a 0.2340 6.8
99a -7.2189 114a 0.3480 1.03
100a -7.0058 112a 0.0815 2.11
100a -7.0058 115a 0.5734 4.72
100a -7.0058 116a 0.6527 1.52
100a -7.0058 117a 0.7524 1.14

100 singlet∆E (eV): 6.82Osc. strength : 6.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5564 105a -1.1321 1.62
94a -8.4840 106a -0.9414 8.38
97a -7.4090 113a 0.2340 1.33
98a -7.3381 114a 0.3480 3.62
99a -7.2189 112a 0.0815 1.04
99a -7.2189 114a 0.3480 1.71
99a -7.2189 116a 0.6527 2.01
100a -7.0058 114a 0.3480 1.13
100a -7.0058 115a 0.5734 2.71
101a -6.7249 116a 0.6527 6.31

101 singlet∆E (eV): 6.82Osc. strength : 3.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5564 105a -1.1321 1.98
94a -8.4840 106a -0.9414 5.38
97a -7.4090 113a 0.2340 1.92
98a -7.3381 112a 0.0815 2.89
98a -7.3381 114a 0.3480 1.48
99a -7.2189 114a 0.3480 1.72
101a -6.7249 112a 0.0815 1.16
101a -6.7249 113a 0.2340 1.93
101a -6.7249 114a 0.3480 5.38
101a -6.7249 116a 0.6527 12.16

102 singlet∆E (eV): 6.82Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5564 105a -1.1321 1.94
94a -8.4840 106a -0.9414 7.61
97a -7.4090 112a 0.0815 3.1
97a -7.4090 113a 0.2340 1.26
99a -7.2189 113a 0.2340 1.85
99a -7.2189 114a 0.3480 1.41
101a -6.7249 113a 0.2340 1.32
101a -6.7249 114a 0.3480 3.13
101a -6.7249 115a 0.5734 38.51
101a -6.7249 117a 0.7524 1.08

103 singlet∆E (eV): 6.83Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5564 105a -1.1321 2.29
94a -8.4840 106a -0.9414 3.09
95a -8.4094 106a -0.9414 1.44
97a -7.4090 112a 0.0815 4.32
100a -7.0058 113a 0.2340 1.01
100a -7.0058 114a 0.3480 1.74
100a -7.0058 116a 0.6527 1.21
100a -7.0058 118a 0.7657 1.1
101a -6.7249 115a 0.5734 3.89
101a -6.7249 116a 0.6527 3.72

104 singlet∆E (eV): 6.84Osc. strength : 2.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5564 105a -1.1321 2.06
94a -8.4840 106a -0.9414 13.45
94a -8.4840 108a -0.6319 1.07
95a -8.4094 106a -0.9414 1.7
97a -7.4090 112a 0.0815 1.08
98a -7.3381 114a 0.3480 2.7
99a -7.2189 113a 0.2340 1.6
100a -7.0058 115a 0.5734 1.29
101a -6.7249 115a 0.5734 13.11
101a -6.7249 116a 0.6527 4.71

105 singlet∆E (eV): 6.84Osc. strength : 9.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4840 106a -0.9414 13.09
95a -8.4094 106a -0.9414 1.3
97a -7.4090 112a 0.0815 1.11
97a -7.4090 113a 0.2340 1.64
98a -7.3381 111a -0.1407 1.83
98a -7.3381 112a 0.0815 10.44
99a -7.2189 114a 0.3480 3.97
101a -6.7249 114a 0.3480 1.38
101a -6.7249 115a 0.5734 4.37
102a -6.7038 115a 0.5734 1.4

106 singlet∆E (eV): 6.86Osc. strength : 4.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4090 111a -0.1407 2.33
97a -7.4090 112a 0.0815 12.87
97a -7.4090 113a 0.2340 7.02
97a -7.4090 114a 0.3480 4.3
98a -7.3381 113a 0.2340 7.37
99a -7.2189 112a 0.0815 1.43
99a -7.2189 113a 0.2340 7.21
99a -7.2189 120a 0.9944 1.07
101a -6.7249 115a 0.5734 1.19
102a -6.7038 118a 0.7657 1.56

107 singlet∆E (eV): 6.87Osc. strength : 4.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4840 106a -0.9414 6.58
96a -8.3234 107a -0.6678 2.42
97a -7.4090 112a 0.0815 6.57
97a -7.4090 114a 0.3480 1.97
99a -7.2189 113a 0.2340 4.65
99a -7.2189 114a 0.3480 2.69
99a -7.2189 120a 0.9944 1.16
101a -6.7249 115a 0.5734 1.24
101a -6.7249 116a 0.6527 1.24
101a -6.7249 120a 0.9944 1.34

108 singlet∆E (eV): 6.87Osc. strength : 9.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5564 106a -0.9414 23.09
94a -8.4840 105a -1.1321 3.31
95a -8.4094 105a -1.1321 1.62
96a -8.3234 107a -0.6678 6.93
97a -7.4090 112a 0.0815 4.47
98a -7.3381 114a 0.3480 3.1
99a -7.2189 113a 0.2340 4.37
101a -6.7249 112a 0.0815 1.14
101a -6.7249 117a 0.7524 1.91
101a -6.7249 118a 0.7657 1.75

109 singlet∆E (eV): 6.88Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5564 106a -0.9414 1.87
94a -8.4840 107a -0.6678 1.54
96a -8.3234 105a -1.1321 1.55
96a -8.3234 106a -0.9414 2
96a -8.3234 107a -0.6678 39.86
96a -8.3234 108a -0.6319 6.95
97a -7.4090 112a 0.0815 2.38
97a -7.4090 114a 0.3480 1.13
99a -7.2189 113a 0.2340 5.22
99a -7.2189 114a 0.3480 8.4

110 singlet∆E (eV): 6.88Osc. strength : 6.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4840 106a -0.9414 1.33
96a -8.3234 107a -0.6678 11.2
96a -8.3234 108a -0.6319 2.1
97a -7.4090 113a 0.2340 1.98
99a -7.2189 113a 0.2340 3.95
99a -7.2189 114a 0.3480 8.99
99a -7.2189 116a 0.6527 1.24
101a -6.7249 115a 0.5734 3.44
101a -6.7249 117a 0.7524 4.63
101a -6.7249 118a 0.7657 12.75

111 singlet∆E (eV): 6.89Osc. strength : 9.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5564 106a -0.9414 5.59
94a -8.4840 105a -1.1321 1.2
96a -8.3234 107a -0.6678 6.61
96a -8.3234 108a -0.6319 1.51
97a -7.4090 112a 0.0815 1.15
98a -7.3381 112a 0.0815 2.01
98a -7.3381 114a 0.3480 1.89
99a -7.2189 114a 0.3480 1.56
101a -6.7249 112a 0.0815 1.15
101a -6.7249 113a 0.2340 1.74

112 singlet∆E (eV): 6.89Osc. strength : 3.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5564 106a -0.9414 11.4
96a -8.3234 107a -0.6678 3.82
97a -7.4090 112a 0.0815 2.06
97a -7.4090 113a 0.2340 1.97
98a -7.3381 113a 0.2340 4.26
98a -7.3381 114a 0.3480 1.41
98a -7.3381 116a 0.6527 1.66
99a -7.2189 113a 0.2340 1.2
99a -7.2189 114a 0.3480 13.39
101a -6.7249 118a 0.7657 4.24

113 singlet∆E (eV): 6.91Osc. strength : 2.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5564 106a -0.9414 30.85
94a -8.4840 105a -1.1321 2.52
95a -8.4094 105a -1.1321 1.55
96a -8.3234 107a -0.6678 2.79
98a -7.3381 113a 0.2340 10.5
98a -7.3381 114a 0.3480 7.37
98a -7.3381 116a 0.6527 1.12
99a -7.2189 113a 0.2340 2.59
99a -7.2189 114a 0.3480 2.89
99a -7.2189 116a 0.6527 1.27

114 singlet∆E (eV): 6.93Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3381 113a 0.2340 3.84
98a -7.3381 114a 0.3480 1.02
99a -7.2189 119a 0.8945 1.1
103a -6.5939 117a 0.7524 1.29
103a -6.5939 119a 0.8945 37.64
103a -6.5939 121a 1.0244 5.98
104a -6.1532 118a 0.7657 1.47
104a -6.1532 119a 0.8945 2.13
104a -6.1532 121a 1.0244 3.58
104a -6.1532 123a 1.2498 17.67

115 singlet∆E (eV): 6.95Osc. strength : 3.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4840 107a -0.6678 1.48
95a -8.4094 107a -0.6678 1.66
97a -7.4090 113a 0.2340 1.38
98a -7.3381 114a 0.3480 2.7
99a -7.2189 112a 0.0815 1.38
99a -7.2189 113a 0.2340 3.46
100a -7.0058 112a 0.0815 1.89
100a -7.0058 114a 0.3480 1.32
100a -7.0058 115a 0.5734 32.91
100a -7.0058 116a 0.6527 3.11

116 singlet∆E (eV): 6.96Osc. strength : 3.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5564 107a -0.6678 3
94a -8.4840 106a -0.9414 1.06
94a -8.4840 107a -0.6678 4.25
95a -8.4094 107a -0.6678 3.11
97a -7.4090 113a 0.2340 4.81
98a -7.3381 113a 0.2340 6.39
98a -7.3381 115a 0.5734 1.22
99a -7.2189 114a 0.3480 2.28
99a -7.2189 115a 0.5734 1.08
99a -7.2189 116a 0.6527 1.07

117 singlet∆E (eV): 6.97Osc. strength : 1.05E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5564 106a -0.9414 2.31
93a -8.5564 107a -0.6678 4.94
94a -8.4840 106a -0.9414 1.59
94a -8.4840 107a -0.6678 1.47
94a -8.4840 108a -0.6319 2.67
95a -8.4094 108a -0.6319 5.65
97a -7.4090 113a 0.2340 5.62
98a -7.3381 114a 0.3480 4.09
99a -7.2189 113a 0.2340 1.14
100a -7.0058 115a 0.5734 3.51

118 singlet∆E (eV): 6.97Osc. strength : 7.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5564 107a -0.6678 8.49
94a -8.4840 107a -0.6678 11.29
94a -8.4840 108a -0.6319 3.13
95a -8.4094 107a -0.6678 5.42
95a -8.4094 108a -0.6319 2.34
97a -7.4090 114a 0.3480 1.44
98a -7.3381 114a 0.3480 3.66
98a -7.3381 115a 0.5734 1.17
99a -7.2189 113a 0.2340 2.36
100a -7.0058 115a 0.5734 2.91

119 singlet∆E (eV): 6.99Osc. strength : 4.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4840 107a -0.6678 1.48
94a -8.4840 108a -0.6319 2.11
95a -8.4094 105a -1.1321 1.35
95a -8.4094 106a -0.9414 2.23
95a -8.4094 107a -0.6678 10.83
95a -8.4094 108a -0.6319 50.13
101a -6.7249 118a 0.7657 1.53
102a -6.7038 117a 0.7524 4.53
103a -6.5939 120a 0.9944 1.5
103a -6.5939 122a 1.0919 2.11

120 singlet∆E (eV): 7.01Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5564 107a -0.6678 1.06
94a -8.4840 107a -0.6678 2.15
94a -8.4840 109a -0.4636 1.17
95a -8.4094 108a -0.6319 12.7
95a -8.4094 109a -0.4636 2.77
97a -7.4090 113a 0.2340 16.46
98a -7.3381 112a 0.0815 3.05
99a -7.2189 113a 0.2340 11.54
99a -7.2189 114a 0.3480 13.58
99a -7.2189 116a 0.6527 1.38

121 singlet∆E (eV): 7.01Osc. strength : 8.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4840 108a -0.6319 1.25
97a -7.4090 113a 0.2340 1.62
97a -7.4090 114a 0.3480 1.63
98a -7.3381 113a 0.2340 1.07
98a -7.3381 114a 0.3480 1.49
99a -7.2189 114a 0.3480 2.91
100a -7.0058 115a 0.5734 2.99
100a -7.0058 117a 0.7524 2.39
100a -7.0058 118a 0.7657 4.87
100a -7.0058 120a 0.9944 4.1

122 singlet∆E (eV): 7.03Osc. strength : 9.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5564 107a -0.6678 1.76
93a -8.5564 108a -0.6319 4.42
94a -8.4840 107a -0.6678 16.99
94a -8.4840 108a -0.6319 32.43
95a -8.4094 107a -0.6678 1.7
95a -8.4094 108a -0.6319 1.59
95a -8.4094 109a -0.4636 2
96a -8.3234 108a -0.6319 1.68
96a -8.3234 109a -0.4636 2.84
97a -7.4090 114a 0.3480 1.03

123 singlet∆E (eV): 7.04Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4840 108a -0.6319 6.26
97a -7.4090 113a 0.2340 1.63
97a -7.4090 114a 0.3480 1.26
99a -7.2189 113a 0.2340 1.95
99a -7.2189 114a 0.3480 1.23
100a -7.0058 117a 0.7524 1.53
101a -6.7249 115a 0.5734 1.54
101a -6.7249 116a 0.6527 1.02
101a -6.7249 122a 1.0919 4.56
102a -6.7038 117a 0.7524 2

124 singlet∆E (eV): 7.05Osc. strength : 7.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5564 107a -0.6678 2.19
94a -8.4840 107a -0.6678 6.23
95a -8.4094 107a -0.6678 1.68
95a -8.4094 109a -0.4636 1.8
97a -7.4090 113a 0.2340 1.73
97a -7.4090 114a 0.3480 1.49
98a -7.3381 113a 0.2340 11.2
98a -7.3381 114a 0.3480 8.73
98a -7.3381 115a 0.5734 5.52
99a -7.2189 115a 0.5734 2.39

125 singlet∆E (eV): 7.06Osc. strength : 1.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0304 105a -1.1321 1.83
92a -9.0304 109a -0.4636 1.31
94a -8.4840 107a -0.6678 8.82
94a -8.4840 108a -0.6319 6.63
94a -8.4840 109a -0.4636 2.71
95a -8.4094 107a -0.6678 4.69
95a -8.4094 109a -0.4636 8.17
97a -7.4090 113a 0.2340 1.25
97a -7.4090 114a 0.3480 3.54
98a -7.3381 114a 0.3480 10.74

126 singlet∆E (eV): 7.07Osc. strength : 5.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5564 107a -0.6678 3.33
94a -8.4840 107a -0.6678 1.17
94a -8.4840 108a -0.6319 2.39
94a -8.4840 109a -0.4636 2.51
95a -8.4094 109a -0.4636 6.98
97a -7.4090 113a 0.2340 3.02
97a -7.4090 114a 0.3480 13.19
98a -7.3381 113a 0.2340 1.15
99a -7.2189 113a 0.2340 2.19
99a -7.2189 115a 0.5734 1.36

127 singlet∆E (eV): 7.07Osc. strength : 2.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5564 107a -0.6678 1.27
97a -7.4090 114a 0.3480 4.53
98a -7.3381 113a 0.2340 3.94
98a -7.3381 114a 0.3480 1.97
100a -7.0058 117a 0.7524 14.12
100a -7.0058 118a 0.7657 2.94
100a -7.0058 120a 0.9944 5.99
101a -6.7249 115a 0.5734 1.51
101a -6.7249 116a 0.6527 1.3
101a -6.7249 119a 0.8945 1.73

128 singlet∆E (eV): 7.08Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.4094 109a -0.4636 2.15
96a -8.3234 109a -0.4636 4.82
97a -7.4090 114a 0.3480 2.06
101a -6.7249 115a 0.5734 3.55
101a -6.7249 119a 0.8945 2.17
101a -6.7249 120a 0.9944 1.98
101a -6.7249 121a 1.0244 3.06
101a -6.7249 122a 1.0919 26.34
101a -6.7249 124a 1.2718 2.13
101a -6.7249 125a 1.4400 3.09

129 singlet∆E (eV): 7.09Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0304 105a -1.1321 5.05
92a -9.0304 106a -0.9414 2.07
93a -8.5564 107a -0.6678 49.88
94a -8.4840 107a -0.6678 1.85
94a -8.4840 108a -0.6319 6.95
95a -8.4094 107a -0.6678 2.54
95a -8.4094 108a -0.6319 2.61
95a -8.4094 109a -0.4636 2.42
96a -8.3234 109a -0.4636 3.44
97a -7.4090 113a 0.2340 1.06

130 singlet∆E (eV): 7.10Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5564 107a -0.6678 1.23
94a -8.4840 108a -0.6319 2.81
95a -8.4094 109a -0.4636 3.35
96a -8.3234 109a -0.4636 3.92
100a -7.0058 116a 0.6527 6.39
100a -7.0058 117a 0.7524 8.09
100a -7.0058 118a 0.7657 1.23
100a -7.0058 120a 0.9944 1.95
101a -6.7249 117a 0.7524 3.05
101a -6.7249 122a 1.0919 3.37

131 singlet∆E (eV): 7.10Osc. strength : 2.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0304 105a -1.1321 11.27
92a -9.0304 106a -0.9414 1.23
92a -9.0304 107a -0.6678 3.78
92a -9.0304 109a -0.4636 10.46
94a -8.4840 108a -0.6319 6.83
95a -8.4094 108a -0.6319 1.04
95a -8.4094 109a -0.4636 1.61
96a -8.3234 109a -0.4636 42.65
97a -7.4090 114a 0.3480 1.4
101a -6.7249 122a 1.0919 2.04

132 singlet∆E (eV): 7.12Osc. strength : 4.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0304 105a -1.1321 16.4
92a -9.0304 106a -0.9414 3.45
92a -9.0304 107a -0.6678 1.75
92a -9.0304 109a -0.4636 2.84
93a -8.5564 107a -0.6678 3.72
93a -8.5564 108a -0.6319 28.43
94a -8.4840 107a -0.6678 1.32
94a -8.4840 108a -0.6319 5.09
95a -8.4094 108a -0.6319 1.32
95a -8.4094 109a -0.4636 1.51

133 singlet∆E (eV): 7.13Osc. strength : 2.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0304 109a -0.4636 1.69
93a -8.5564 107a -0.6678 1.88
95a -8.4094 109a -0.4636 5.36
97a -7.4090 114a 0.3480 2.73
98a -7.3381 113a 0.2340 16.36
98a -7.3381 114a 0.3480 1.18
98a -7.3381 115a 0.5734 12.11
99a -7.2189 114a 0.3480 2.76
99a -7.2189 115a 0.5734 3.39
100a -7.0058 116a 0.6527 7.64

134 singlet∆E (eV): 7.14Osc. strength : 3.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0304 105a -1.1321 19
92a -9.0304 106a -0.9414 6.58
92a -9.0304 110a -0.3470 1.48
93a -8.5564 107a -0.6678 2.73
93a -8.5564 108a -0.6319 45.75
96a -8.3234 109a -0.4636 4.19
96a -8.3234 110a -0.3470 1.66
97a -7.4090 113a 0.2340 1.35
97a -7.4090 114a 0.3480 1.46
98a -7.3381 113a 0.2340 1.48

135 singlet∆E (eV): 7.15Osc. strength : 6.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0304 105a -1.1321 7.36
92a -9.0304 106a -0.9414 4.29
92a -9.0304 109a -0.4636 2.96
93a -8.5564 108a -0.6319 5.89
94a -8.4840 108a -0.6319 2.01
95a -8.4094 109a -0.4636 5.69
95a -8.4094 110a -0.3470 1.13
96a -8.3234 109a -0.4636 3.45
97a -7.4090 112a 0.0815 4.1
97a -7.4090 115a 0.5734 5.36

136 singlet∆E (eV): 7.16Osc. strength : 4.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0304 105a -1.1321 1.36
92a -9.0304 106a -0.9414 1
92a -9.0304 109a -0.4636 1.2
95a -8.4094 110a -0.3470 1.96
96a -8.3234 110a -0.3470 2.88
97a -7.4090 113a 0.2340 1.74
98a -7.3381 113a 0.2340 2.09
98a -7.3381 114a 0.3480 2.8
98a -7.3381 115a 0.5734 3.28
99a -7.2189 115a 0.5734 1.63

137 singlet∆E (eV): 7.17Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5564 108a -0.6319 1.18
97a -7.4090 112a 0.0815 2.17
97a -7.4090 115a 0.5734 1.76
97a -7.4090 116a 0.6527 1.2
98a -7.3381 115a 0.5734 10.88
98a -7.3381 116a 0.6527 1.14
100a -7.0058 116a 0.6527 33.1
100a -7.0058 117a 0.7524 10.41
100a -7.0058 118a 0.7657 2.24
100a -7.0058 121a 1.0244 1.5

138 singlet∆E (eV): 7.17Osc. strength : 7.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0304 105a -1.1321 2.68
92a -9.0304 106a -0.9414 2.94
92a -9.0304 109a -0.4636 5.97
95a -8.4094 109a -0.4636 3.79
95a -8.4094 110a -0.3470 1.27
96a -8.3234 110a -0.3470 9.87
96a -8.3234 111a -0.1407 1.69
97a -7.4090 114a 0.3480 9.16
99a -7.2189 115a 0.5734 1.21
99a -7.2189 116a 0.6527 1.09

139 singlet∆E (eV): 7.19Osc. strength : 6.50E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0304 106a -0.9414 2.8
92a -9.0304 107a -0.6678 1.81
92a -9.0304 109a -0.4636 11.95
96a -8.3234 109a -0.4636 2.9
96a -8.3234 110a -0.3470 3.83
97a -7.4090 113a 0.2340 2.1
97a -7.4090 114a 0.3480 4.72
99a -7.2189 117a 0.7524 1.07
100a -7.0058 116a 0.6527 6.62
100a -7.0058 117a 0.7524 2.23

140 singlet∆E (eV): 7.19Osc. strength : 5.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0304 109a -0.4636 1.07
94a -8.4840 110a -0.3470 2.26
95a -8.4094 110a -0.3470 5.87
96a -8.3234 110a -0.3470 33.24
97a -7.4090 114a 0.3480 1.6
100a -7.0058 118a 0.7657 7.24
100a -7.0058 119a 0.8945 3.14
100a -7.0058 121a 1.0244 2.31
101a -6.7249 116a 0.6527 1.3
101a -6.7249 118a 0.7657 1.44

141 singlet∆E (eV): 7.20Osc. strength : 3.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0304 106a -0.9414 2.43
92a -9.0304 107a -0.6678 5.9
92a -9.0304 108a -0.6319 1.04
92a -9.0304 109a -0.4636 25.17
93a -8.5564 109a -0.4636 3.31
95a -8.4094 109a -0.4636 11.12
95a -8.4094 110a -0.3470 2.11
96a -8.3234 109a -0.4636 17.59
96a -8.3234 110a -0.3470 1.53
97a -7.4090 114a 0.3480 2.47

142 singlet∆E (eV): 7.22Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.4094 109a -0.4636 6.24
95a -8.4094 110a -0.3470 1.1
96a -8.3234 110a -0.3470 14.9
97a -7.4090 116a 0.6527 1.07
98a -7.3381 114a 0.3480 2.82
98a -7.3381 115a 0.5734 7.18
99a -7.2189 114a 0.3480 1.7
99a -7.2189 115a 0.5734 1.71
99a -7.2189 116a 0.6527 2.18
100a -7.0058 118a 0.7657 11.22

143 singlet∆E (eV): 7.23Osc. strength : 4.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.4094 109a -0.4636 1.22
96a -8.3234 110a -0.3470 3.85
97a -7.4090 113a 0.2340 1.06
97a -7.4090 114a 0.3480 2.38
98a -7.3381 115a 0.5734 8.67
98a -7.3381 119a 0.8945 1.57
99a -7.2189 115a 0.5734 2.85
99a -7.2189 116a 0.6527 5.04
100a -7.0058 118a 0.7657 2.37
100a -7.0058 119a 0.8945 1.35

144 singlet∆E (eV): 7.23Osc. strength : 3.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.4094 110a -0.3470 4.63
96a -8.3234 110a -0.3470 2.84
97a -7.4090 114a 0.3480 4.73
98a -7.3381 114a 0.3480 2.43
99a -7.2189 116a 0.6527 1.62
99a -7.2189 119a 0.8945 1.46
101a -6.7249 121a 1.0244 2.62
102a -6.7038 119a 0.8945 5.1
102a -6.7038 120a 0.9944 1
102a -6.7038 121a 1.0244 2.44

145 singlet∆E (eV): 7.26Osc. strength : 6.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4840 109a -0.4636 1.77
95a -8.4094 110a -0.3470 8.23
96a -8.3234 110a -0.3470 2.41
98a -7.3381 115a 0.5734 4.19
99a -7.2189 115a 0.5734 2.18
99a -7.2189 116a 0.6527 2.41
100a -7.0058 116a 0.6527 2.03
100a -7.0058 118a 0.7657 2.7
100a -7.0058 119a 0.8945 5.83
100a -7.0058 120a 0.9944 4.53

146 singlet∆E (eV): 7.27Osc. strength : 4.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4840 109a -0.4636 20.23
95a -8.4094 109a -0.4636 3.88
95a -8.4094 110a -0.3470 13.33
96a -8.3234 110a -0.3470 1.19
96a -8.3234 111a -0.1407 1.78
97a -7.4090 113a 0.2340 1.99
97a -7.4090 117a 0.7524 1.57
97a -7.4090 118a 0.7657 2.33
97a -7.4090 119a 0.8945 1.08
99a -7.2189 115a 0.5734 6.5

147 singlet∆E (eV): 7.28Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.4094 110a -0.3470 1.46
97a -7.4090 116a 0.6527 1.98
98a -7.3381 115a 0.5734 1.61
98a -7.3381 119a 0.8945 2.57
99a -7.2189 116a 0.6527 8.06
99a -7.2189 118a 0.7657 10.79
100a -7.0058 121a 1.0244 1.88
101a -6.7249 117a 0.7524 2.63
101a -6.7249 118a 0.7657 6.09
101a -6.7249 119a 0.8945 6.77

148 singlet∆E (eV): 7.28Osc. strength : 9.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4840 109a -0.4636 19.53
94a -8.4840 110a -0.3470 2.83
95a -8.4094 109a -0.4636 6.31
95a -8.4094 110a -0.3470 23.68
96a -8.3234 110a -0.3470 1.92
99a -7.2189 115a 0.5734 5.29
99a -7.2189 117a 0.7524 1.33
100a -7.0058 118a 0.7657 1.75
100a -7.0058 119a 0.8945 2.61
100a -7.0058 120a 0.9944 1.49

149 singlet∆E (eV): 7.28Osc. strength : 4.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4840 109a -0.4636 10.74
94a -8.4840 110a -0.3470 1.35
95a -8.4094 109a -0.4636 1.28
97a -7.4090 116a 0.6527 1.96
98a -7.3381 116a 0.6527 1.24
99a -7.2189 116a 0.6527 7.29
99a -7.2189 118a 0.7657 6.44
99a -7.2189 119a 0.8945 1.86
100a -7.0058 119a 0.8945 1.4
101a -6.7249 117a 0.7524 1.42

150 singlet∆E (eV): 7.29Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4840 109a -0.4636 15.51
97a -7.4090 114a 0.3480 1.71
97a -7.4090 117a 0.7524 1.01
97a -7.4090 118a 0.7657 1.78
97a -7.4090 120a 0.9944 1.6
98a -7.3381 115a 0.5734 6.12
99a -7.2189 115a 0.5734 13.8
99a -7.2189 116a 0.6527 6.49
99a -7.2189 118a 0.7657 2.61
99a -7.2189 122a 1.0919 1.41

151 singlet∆E (eV): 7.30Osc. strength : 4.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4840 109a -0.4636 4.13
97a -7.4090 114a 0.3480 1.64
97a -7.4090 115a 0.5734 1.56
97a -7.4090 116a 0.6527 1.86
98a -7.3381 115a 0.5734 2.69
98a -7.3381 119a 0.8945 1.31
99a -7.2189 115a 0.5734 3.04
99a -7.2189 116a 0.6527 5.66
99a -7.2189 118a 0.7657 3.1
100a -7.0058 119a 0.8945 1.84

152 singlet∆E (eV): 7.32Osc. strength : 2.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4090 115a 0.5734 1.87
99a -7.2189 118a 0.7657 2.29
99a -7.2189 120a 0.9944 2.97
100a -7.0058 116a 0.6527 1.37
100a -7.0058 118a 0.7657 1.47
100a -7.0058 119a 0.8945 1.19
100a -7.0058 121a 1.0244 2.1
101a -6.7249 120a 0.9944 1.39
101a -6.7249 124a 1.2718 2.37
102a -6.7038 116a 0.6527 1.78

153 singlet∆E (eV): 7.33Osc. strength : 2.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.3234 111a -0.1407 3.17
97a -7.4090 120a 0.9944 1.36
98a -7.3381 114a 0.3480 1.39
98a -7.3381 116a 0.6527 14.78
98a -7.3381 118a 0.7657 2.7
98a -7.3381 119a 0.8945 3.75
98a -7.3381 121a 1.0244 1.46
99a -7.2189 116a 0.6527 1.8
99a -7.2189 117a 0.7524 12
99a -7.2189 119a 0.8945 5.21

154 singlet∆E (eV): 7.34Osc. strength : 7.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4090 120a 0.9944 1.7
98a -7.3381 119a 0.8945 1.47
98a -7.3381 120a 0.9944 1.47
99a -7.2189 116a 0.6527 1.22
99a -7.2189 117a 0.7524 1.03
99a -7.2189 118a 0.7657 1.87
99a -7.2189 120a 0.9944 5.7
99a -7.2189 121a 1.0244 2
100a -7.0058 120a 0.9944 1.09
100a -7.0058 121a 1.0244 1.04

155 singlet∆E (eV): 7.35Osc. strength : 4.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5564 109a -0.4636 1.05
94a -8.4840 110a -0.3470 3.99
96a -8.3234 111a -0.1407 4.03
97a -7.4090 114a 0.3480 1.32
97a -7.4090 115a 0.5734 10.69
98a -7.3381 116a 0.6527 11.37
98a -7.3381 117a 0.7524 1.52
98a -7.3381 118a 0.7657 1.27
99a -7.2189 114a 0.3480 2.02
99a -7.2189 118a 0.7657 15.67

156 singlet∆E (eV): 7.36Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0304 107a -0.6678 4.36
93a -8.5564 109a -0.4636 15.8
94a -8.4840 110a -0.3470 11.63
95a -8.4094 110a -0.3470 4.42
95a -8.4094 111a -0.1407 1.21
97a -7.4090 115a 0.5734 21.3
97a -7.4090 116a 0.6527 1.54
97a -7.4090 117a 0.7524 2.87
98a -7.3381 116a 0.6527 1.24
98a -7.3381 117a 0.7524 1.47

157 singlet∆E (eV): 7.36Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0304 105a -1.1321 1.49
92a -9.0304 106a -0.9414 1.05
92a -9.0304 110a -0.3470 1.74
93a -8.5564 109a -0.4636 1.22
93a -8.5564 110a -0.3470 1.97
94a -8.4840 110a -0.3470 3.34
96a -8.3234 110a -0.3470 2.16
96a -8.3234 111a -0.1407 21.35
96a -8.3234 114a 0.3480 2.73
98a -7.3381 117a 0.7524 1.66

158 singlet∆E (eV): 7.37Osc. strength : 3.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0304 105a -1.1321 20.16
92a -9.0304 106a -0.9414 22.79
92a -9.0304 107a -0.6678 10.88
92a -9.0304 108a -0.6319 6.76
92a -9.0304 110a -0.3470 10.94
93a -8.5564 109a -0.4636 9.13
93a -8.5564 110a -0.3470 1.36
102a -6.7038 124a 1.2718 1.01

159 singlet∆E (eV): 7.37Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0304 107a -0.6678 1.3
93a -8.5564 109a -0.4636 8.86
96a -8.3234 111a -0.1407 2.86
97a -7.4090 115a 0.5734 2.01
98a -7.3381 116a 0.6527 4.19
98a -7.3381 118a 0.7657 1.72
99a -7.2189 116a 0.6527 3.65
99a -7.2189 117a 0.7524 4.25
99a -7.2189 118a 0.7657 1.88
99a -7.2189 119a 0.8945 1.44

160 singlet∆E (eV): 7.38Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.3234 111a -0.1407 3.55
97a -7.4090 117a 0.7524 1.23
97a -7.4090 120a 0.9944 1.26
98a -7.3381 119a 0.8945 2.08
98a -7.3381 121a 1.0244 1.19
99a -7.2189 116a 0.6527 3.47
99a -7.2189 117a 0.7524 1.34
99a -7.2189 120a 0.9944 2.05
99a -7.2189 121a 1.0244 3.32
100a -7.0058 121a 1.0244 1.31

161 singlet∆E (eV): 7.38Osc. strength : 2.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5564 109a -0.4636 7.43
94a -8.4840 110a -0.3470 4.38
96a -8.3234 111a -0.1407 3.14
97a -7.4090 115a 0.5734 10.03
97a -7.4090 116a 0.6527 2.09
97a -7.4090 118a 0.7657 3.47
98a -7.3381 116a 0.6527 1.75
98a -7.3381 118a 0.7657 1.52
98a -7.3381 120a 0.9944 1.11
99a -7.2189 120a 0.9944 9.76

162 singlet∆E (eV): 7.39Osc. strength : 3.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0304 107a -0.6678 1.06
94a -8.4840 110a -0.3470 7.81
94a -8.4840 111a -0.1407 1.18
96a -8.3234 110a -0.3470 1.42
96a -8.3234 111a -0.1407 16.02
97a -7.4090 117a 0.7524 1.3
97a -7.4090 118a 0.7657 3.27
98a -7.3381 116a 0.6527 1.4
98a -7.3381 120a 0.9944 2.15
99a -7.2189 117a 0.7524 5.67

163 singlet∆E (eV): 7.39Osc. strength : 2.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0304 107a -0.6678 2.66
93a -8.5564 109a -0.4636 33.33
93a -8.5564 110a -0.3470 1.87
94a -8.4840 110a -0.3470 30.05
95a -8.4094 110a -0.3470 4.66
96a -8.3234 111a -0.1407 2
98a -7.3381 116a 0.6527 3.18
98a -7.3381 118a 0.7657 1.18
99a -7.2189 120a 0.9944 1.64
102a -6.7038 123a 1.2498 1.36

164 singlet∆E (eV): 7.40Osc. strength : 9.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5564 109a -0.4636 1.39
94a -8.4840 110a -0.3470 1.02
95a -8.4094 111a -0.1407 1.56
96a -8.3234 111a -0.1407 4.35
97a -7.4090 118a 0.7657 1.46
97a -7.4090 120a 0.9944 1.59
98a -7.3381 116a 0.6527 2.09
98a -7.3381 117a 0.7524 3.7
98a -7.3381 118a 0.7657 16.62
98a -7.3381 120a 0.9944 2.17

165 singlet∆E (eV): 7.41Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5564 109a -0.4636 2.76
95a -8.4094 111a -0.1407 1.35
96a -8.3234 111a -0.1407 3.54
97a -7.4090 117a 0.7524 1.32
98a -7.3381 116a 0.6527 5.69
98a -7.3381 118a 0.7657 2.23
99a -7.2189 118a 0.7657 3.39
101a -6.7249 117a 0.7524 2.74
101a -6.7249 119a 0.8945 3.34
101a -6.7249 123a 1.2498 12.49

166 singlet∆E (eV): 7.42Osc. strength : 4.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0304 110a -0.3470 1.09
93a -8.5564 110a -0.3470 2.78
94a -8.4840 110a -0.3470 2.06
96a -8.3234 111a -0.1407 2.48
97a -7.4090 115a 0.5734 6.09
97a -7.4090 117a 0.7524 1.35
98a -7.3381 115a 0.5734 2.03
98a -7.3381 118a 0.7657 2.31
99a -7.2189 117a 0.7524 2.94
100a -7.0058 122a 1.0919 1.45

167 singlet∆E (eV): 7.42Osc. strength : 9.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4840 110a -0.3470 2.66
97a -7.4090 117a 0.7524 1.58
97a -7.4090 118a 0.7657 1.41
97a -7.4090 120a 0.9944 1.08
98a -7.3381 116a 0.6527 4.51
98a -7.3381 117a 0.7524 1.75
99a -7.2189 117a 0.7524 1.67
100a -7.0058 119a 0.8945 8.33
100a -7.0058 121a 1.0244 10.99
100a -7.0058 122a 1.0919 5.95

168 singlet∆E (eV): 7.44Osc. strength : 4.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4090 117a 0.7524 1.57
98a -7.3381 118a 0.7657 1.21
98a -7.3381 122a 1.0919 1.52
99a -7.2189 118a 0.7657 2.41
99a -7.2189 120a 0.9944 1.73
99a -7.2189 122a 1.0919 2.09
101a -6.7249 123a 1.2498 4.35
101a -6.7249 124a 1.2718 3.06
102a -6.7038 123a 1.2498 2.44
102a -6.7038 124a 1.2718 3.55

169 singlet∆E (eV): 7.45Osc. strength : 1.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5564 110a -0.3470 1.13
94a -8.4840 111a -0.1407 1.56
95a -8.4094 111a -0.1407 2.48
98a -7.3381 116a 0.6527 5.34
98a -7.3381 117a 0.7524 1.03
98a -7.3381 118a 0.7657 16.62
98a -7.3381 119a 0.8945 2.57
98a -7.3381 120a 0.9944 2.45
98a -7.3381 121a 1.0244 9.91
99a -7.2189 117a 0.7524 1.59

170 singlet∆E (eV): 7.45Osc. strength : 3.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0304 106a -0.9414 1.6
92a -9.0304 107a -0.6678 21
92a -9.0304 109a -0.4636 6.43
92a -9.0304 110a -0.3470 8.24
93a -8.5564 110a -0.3470 1.47
93a -8.5564 112a 0.0815 3.05
94a -8.4840 110a -0.3470 2.51
94a -8.4840 111a -0.1407 4.51
95a -8.4094 111a -0.1407 27.93
98a -7.3381 115a 0.5734 1.93

171 singlet∆E (eV): 7.46Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5564 110a -0.3470 1.32
97a -7.4090 115a 0.5734 3.83
97a -7.4090 116a 0.6527 6.72
97a -7.4090 117a 0.7524 2.18
97a -7.4090 118a 0.7657 4.4
98a -7.3381 118a 0.7657 7.03
98a -7.3381 119a 0.8945 4.73
99a -7.2189 117a 0.7524 6.48
99a -7.2189 118a 0.7657 8.61
99a -7.2189 121a 1.0244 11.27

172 singlet∆E (eV): 7.47Osc. strength : 3.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0304 107a -0.6678 19.16
92a -9.0304 109a -0.4636 3.87
92a -9.0304 110a -0.3470 4.9
93a -8.5564 110a -0.3470 14.19
93a -8.5564 111a -0.1407 1.31
93a -8.5564 112a 0.0815 1.21
94a -8.4840 110a -0.3470 3.2
94a -8.4840 111a -0.1407 3.76
95a -8.4094 110a -0.3470 1.47
95a -8.4094 111a -0.1407 12.89

173 singlet∆E (eV): 7.48Osc. strength : 3.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0304 105a -1.1321 1.22
92a -9.0304 106a -0.9414 8.13
92a -9.0304 107a -0.6678 4.72
92a -9.0304 109a -0.4636 4.65
92a -9.0304 110a -0.3470 1
93a -8.5564 109a -0.4636 3.42
93a -8.5564 110a -0.3470 33.9
93a -8.5564 111a -0.1407 7.08
94a -8.4840 112a 0.0815 2.3
95a -8.4094 112a 0.0815 2.04

174 singlet∆E (eV): 7.48Osc. strength : 1.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0304 107a -0.6678 1.8
93a -8.5564 110a -0.3470 1.84
94a -8.4840 111a -0.1407 1
95a -8.4094 111a -0.1407 1.32
101a -6.7249 119a 0.8945 1.3
101a -6.7249 121a 1.0244 3.39
101a -6.7249 122a 1.0919 6.1
101a -6.7249 123a 1.2498 18.8
101a -6.7249 124a 1.2718 34.68
101a -6.7249 125a 1.4400 2.2

175 singlet∆E (eV): 7.49Osc. strength : 2.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5564 111a -0.1407 1.92
97a -7.4090 115a 0.5734 1.52
97a -7.4090 116a 0.6527 5.26
97a -7.4090 117a 0.7524 9.72
97a -7.4090 118a 0.7657 7.33
97a -7.4090 120a 0.9944 6
98a -7.3381 122a 1.0919 1.15
99a -7.2189 117a 0.7524 3.2
99a -7.2189 119a 0.8945 3.44
99a -7.2189 122a 1.0919 1.98

176 singlet∆E (eV): 7.49Osc. strength : 5.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5564 109a -0.4636 1.29
93a -8.5564 110a -0.3470 2.59
93a -8.5564 111a -0.1407 1.04
93a -8.5564 112a 0.0815 2.17
94a -8.4840 110a -0.3470 1.45
94a -8.4840 111a -0.1407 10.49
95a -8.4094 111a -0.1407 3.08
97a -7.4090 115a 0.5734 1.44
97a -7.4090 117a 0.7524 4.47
98a -7.3381 116a 0.6527 3.58

177 singlet∆E (eV): 7.51Osc. strength : 8.19E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3381 118a 0.7657 1.24
98a -7.3381 120a 0.9944 1.19
98a -7.3381 121a 1.0244 1.64
99a -7.2189 117a 0.7524 1.03
99a -7.2189 119a 0.8945 5.57
99a -7.2189 120a 0.9944 2.45
100a -7.0058 117a 0.7524 6.51
100a -7.0058 118a 0.7657 4.82
100a -7.0058 119a 0.8945 20.02
100a -7.0058 120a 0.9944 32.58

178 singlet∆E (eV): 7.52Osc. strength : 5.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0304 106a -0.9414 6.14
92a -9.0304 110a -0.3470 3.25
93a -8.5564 110a -0.3470 4.26
93a -8.5564 111a -0.1407 17.68
94a -8.4840 111a -0.1407 2.71
94a -8.4840 112a 0.0815 1.98
95a -8.4094 112a 0.0815 5.45
97a -7.4090 116a 0.6527 2.95
97a -7.4090 117a 0.7524 11.05
98a -7.3381 117a 0.7524 3.09

179 singlet∆E (eV): 7.53Osc. strength : 9.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0304 106a -0.9414 2.2
92a -9.0304 110a -0.3470 1.58
93a -8.5564 110a -0.3470 3.67
93a -8.5564 111a -0.1407 13.31
94a -8.4840 112a 0.0815 2.4
95a -8.4094 112a 0.0815 2.66
97a -7.4090 120a 0.9944 1.08
98a -7.3381 117a 0.7524 1.18
98a -7.3381 118a 0.7657 1.19
99a -7.2189 117a 0.7524 2.34

180 singlet∆E (eV): 7.53Osc. strength : 7.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0304 107a -0.6678 1.74
93a -8.5564 111a -0.1407 3.06
93a -8.5564 112a 0.0815 1.1
94a -8.4840 111a -0.1407 26.51
94a -8.4840 112a 0.0815 2.19
95a -8.4094 111a -0.1407 13.08
95a -8.4094 113a 0.2340 1.14
97a -7.4090 116a 0.6527 1.2
97a -7.4090 119a 0.8945 1.29
98a -7.3381 117a 0.7524 1.95

181 singlet∆E (eV): 7.55Osc. strength : 2.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4840 111a -0.1407 10.55
95a -8.4094 111a -0.1407 6.6
98a -7.3381 116a 0.6527 1.77
98a -7.3381 117a 0.7524 6.9
98a -7.3381 118a 0.7657 4.62
98a -7.3381 119a 0.8945 1.16
99a -7.2189 117a 0.7524 3.04
99a -7.2189 119a 0.8945 2.17
99a -7.2189 121a 1.0244 5.93
99a -7.2189 122a 1.0919 5.9

182 singlet∆E (eV): 7.55Osc. strength : 2.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0304 106a -0.9414 2.99
92a -9.0304 108a -0.6319 1.03
92a -9.0304 110a -0.3470 3.49
93a -8.5564 111a -0.1407 4.33
94a -8.4840 111a -0.1407 2.61
97a -7.4090 116a 0.6527 32.61
97a -7.4090 117a 0.7524 18.42
97a -7.4090 118a 0.7657 8.03
97a -7.4090 119a 0.8945 1.57
97a -7.4090 121a 1.0244 2.36

183 singlet∆E (eV): 7.56Osc. strength : 2.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0304 106a -0.9414 1.85
92a -9.0304 110a -0.3470 2.19
97a -7.4090 116a 0.6527 1.69
98a -7.3381 117a 0.7524 12.55
98a -7.3381 119a 0.8945 1.02
99a -7.2189 122a 1.0919 4.87
103a -6.5939 126a 1.5483 51.81
104a -6.1532 129a 1.8668 1.3

184 singlet∆E (eV): 7.57Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0304 106a -0.9414 16.94
92a -9.0304 108a -0.6319 6.66
92a -9.0304 110a -0.3470 33.92
93a -8.5564 110a -0.3470 13.79
93a -8.5564 111a -0.1407 8.11
94a -8.4840 112a 0.0815 1.01
97a -7.4090 116a 0.6527 1.88
100a -7.0058 123a 1.2498 1
103a -6.5939 126a 1.5483 1.37

185 singlet∆E (eV): 7.58Osc. strength : 1.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5564 110a -0.3470 1.43
97a -7.4090 115a 0.5734 1.31
97a -7.4090 118a 0.7657 4.53
97a -7.4090 122a 1.0919 1.46
98a -7.3381 116a 0.6527 1.59
98a -7.3381 117a 0.7524 5.4
98a -7.3381 119a 0.8945 1.42
98a -7.3381 122a 1.0919 7
99a -7.2189 119a 0.8945 4.95
99a -7.2189 120a 0.9944 1.84

186 singlet∆E (eV): 7.59Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4090 116a 0.6527 2.46
97a -7.4090 120a 0.9944 1.21
98a -7.3381 115a 0.5734 1.81
98a -7.3381 117a 0.7524 23.59
98a -7.3381 118a 0.7657 1.47
98a -7.3381 119a 0.8945 4.02
99a -7.2189 116a 0.6527 1.58
99a -7.2189 117a 0.7524 1.51
99a -7.2189 121a 1.0244 1.67
99a -7.2189 122a 1.0919 1.56

187 singlet∆E (eV): 7.60Osc. strength : 6.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4840 111a -0.1407 2.21
97a -7.4090 116a 0.6527 4
97a -7.4090 118a 0.7657 14.61
97a -7.4090 119a 0.8945 1.56
97a -7.4090 121a 1.0244 3.17
98a -7.3381 119a 0.8945 3.81
98a -7.3381 122a 1.0919 1.68
99a -7.2189 119a 0.8945 4.53
99a -7.2189 120a 0.9944 1.5
99a -7.2189 121a 1.0244 3.18

188 singlet∆E (eV): 7.61Osc. strength : 1.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4840 111a -0.1407 1.66
97a -7.4090 118a 0.7657 4.55
97a -7.4090 119a 0.8945 2.24
97a -7.4090 121a 1.0244 2.34
97a -7.4090 122a 1.0919 1.06
98a -7.3381 117a 0.7524 3.45
98a -7.3381 122a 1.0919 1.09
99a -7.2189 120a 0.9944 1.29
99a -7.2189 122a 1.0919 1.89
99a -7.2189 125a 1.4400 1.88

189 singlet∆E (eV): 7.62Osc. strength : 3.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4090 118a 0.7657 1.37
99a -7.2189 119a 0.8945 2.27
100a -7.0058 115a 0.5734 1.07
100a -7.0058 119a 0.8945 1.56
100a -7.0058 123a 1.2498 33.78
100a -7.0058 124a 1.2718 9.31
100a -7.0058 125a 1.4400 16.72
102a -6.7038 126a 1.5483 1.13
103a -6.5939 125a 1.4400 2.31
103a -6.5939 127a 1.6092 6.75

190 singlet∆E (eV): 7.62Osc. strength : 4.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4090 118a 0.7657 3.67
97a -7.4090 119a 0.8945 2.96
97a -7.4090 121a 1.0244 3.14
97a -7.4090 122a 1.0919 1.31
98a -7.3381 118a 0.7657 1.86
98a -7.3381 119a 0.8945 1.12
98a -7.3381 122a 1.0919 3.03
99a -7.2189 120a 0.9944 3.06
99a -7.2189 122a 1.0919 7.11
99a -7.2189 125a 1.4400 2.86

191 singlet∆E (eV): 7.63Osc. strength : 7.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.0058 124a 1.2718 2.57
101a -6.7249 121a 1.0244 4.59
101a -6.7249 122a 1.0919 1.31
101a -6.7249 124a 1.2718 4.66
101a -6.7249 125a 1.4400 26.08
101a -6.7249 126a 1.5483 1.3
101a -6.7249 129a 1.8668 2.22
102a -6.7038 121a 1.0244 1.11
102a -6.7038 123a 1.2498 2.69
102a -6.7038 124a 1.2718 1.09

192 singlet∆E (eV): 7.64Osc. strength : 4.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3381 117a 0.7524 1.93
98a -7.3381 122a 1.0919 4.39
99a -7.2189 122a 1.0919 2.29
100a -7.0058 123a 1.2498 2.35
101a -6.7249 120a 0.9944 2.22
101a -6.7249 122a 1.0919 2.69
101a -6.7249 123a 1.2498 1.5
101a -6.7249 124a 1.2718 3.12
101a -6.7249 125a 1.4400 6.11
101a -6.7249 126a 1.5483 10.49

193 singlet∆E (eV): 7.64Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.0058 124a 1.2718 5.24
101a -6.7249 121a 1.0244 3.72
101a -6.7249 123a 1.2498 3.9
101a -6.7249 124a 1.2718 2
101a -6.7249 125a 1.4400 26.42
101a -6.7249 126a 1.5483 2.19
101a -6.7249 127a 1.6092 1.98
101a -6.7249 131a 2.1376 1.41
101a -6.7249 134a 2.3192 1.3
102a -6.7038 122a 1.0919 1.43

194 singlet∆E (eV): 7.66Osc. strength : 9.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4090 118a 0.7657 1.17
97a -7.4090 119a 0.8945 3.88
97a -7.4090 120a 0.9944 2.79
97a -7.4090 121a 1.0244 2.93
98a -7.3381 116a 0.6527 1.34
98a -7.3381 121a 1.0244 1.68
98a -7.3381 122a 1.0919 1.2
99a -7.2189 119a 0.8945 2.19
99a -7.2189 123a 1.2498 3.3
101a -6.7249 122a 1.0919 1.63

195 singlet∆E (eV): 7.66Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4090 120a 0.9944 1.58
98a -7.3381 119a 0.8945 1.4
99a -7.2189 119a 0.8945 1.44
99a -7.2189 120a 0.9944 1.81
99a -7.2189 123a 1.2498 2.15
100a -7.0058 123a 1.2498 1.66
100a -7.0058 124a 1.2718 1.52
100a -7.0058 125a 1.4400 2.91
101a -6.7249 126a 1.5483 4.27
101a -6.7249 127a 1.6092 2.63

196 singlet∆E (eV): 7.67Osc. strength : 6.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4090 119a 0.8945 3.31
97a -7.4090 120a 0.9944 3.42
97a -7.4090 121a 1.0244 3.15
98a -7.3381 117a 0.7524 1.87
98a -7.3381 122a 1.0919 20.86
99a -7.2189 119a 0.8945 3.55
99a -7.2189 122a 1.0919 5.32
99a -7.2189 125a 1.4400 1.02
104a -6.1532 130a 1.9800 1.43
104a -6.1532 131a 2.1376 18.16

197 singlet∆E (eV): 7.69Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4090 119a 0.8945 2.63
97a -7.4090 120a 0.9944 2.82
97a -7.4090 121a 1.0244 1.35
97a -7.4090 122a 1.0919 1.67
98a -7.3381 119a 0.8945 2.56
98a -7.3381 121a 1.0244 6.06
98a -7.3381 122a 1.0919 10.92
99a -7.2189 116a 0.6527 1.05
99a -7.2189 119a 0.8945 3.72
99a -7.2189 120a 0.9944 4.51

198 singlet∆E (eV): 7.73Osc. strength : 6.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0304 107a -0.6678 5.73
92a -9.0304 108a -0.6319 72.36
92a -9.0304 109a -0.4636 5.41
92a -9.0304 110a -0.3470 10.9

199 singlet∆E (eV): 7.73Osc. strength : 3.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4090 118a 0.7657 1.54
97a -7.4090 119a 0.8945 5.84
97a -7.4090 120a 0.9944 1.34
97a -7.4090 122a 1.0919 1.63
97a -7.4090 123a 1.2498 3.21
98a -7.3381 118a 0.7657 1.06
98a -7.3381 119a 0.8945 13.85
98a -7.3381 120a 0.9944 1.34
98a -7.3381 123a 1.2498 1.22
98a -7.3381 124a 1.2718 1.2

200 singlet∆E (eV): 7.74Osc. strength : 8.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0304 108a -0.6319 1.02
96a -8.3234 112a 0.0815 46.01
96a -8.3234 114a 0.3480 1.75
96a -8.3234 116a 0.6527 1.22
98a -7.3381 117a 0.7524 1.29
98a -7.3381 119a 0.8945 2.76
98a -7.3381 121a 1.0244 1.96
99a -7.2189 119a 0.8945 1.31
99a -7.2189 120a 0.9944 1.23
99a -7.2189 121a 1.0244 1.05

Final results

Total Energy -2313.68812397 Eh
Final Single Point Energy -2313.59922597
CPCM Dielectric -0.07217261 Eh
Nuclear Repulsion 2885.64558556 Eh

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