GENERAL INFO

Title: /Principal_dataset/3b 3b-f-cation_water__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328876
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H16N6O2S2
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 2

Bond distances

Atom1 Atom2 Distance
S1 C22 1.647273
S2 C20 1.648228
H3 C11 1.083797
N4 C23 1.440523
N4 H41 1.027896
N4 H27 1.024212
N4 H28 1.063485
N5 H29 1.071078
N5 H40 1.028284
N5 H30 1.024829
N5 C17 1.437042
O6 C26 1.232219
O7 C16 1.232000
C8 C15 1.508421
C8 H31 1.092663
C8 C12 1.518149
C8 C25 1.504875
C9 C10 1.387728
C9 H32 1.083992
C9 C11 1.386181
C10 C12 1.388869
C10 H33 1.083558
C11 C13 1.387827
C12 C14 1.393418
C13 C14 1.386224
C13 H34 1.083855
C14 H35 1.085601
C15 C16 1.446198
C15 C17 1.347893
C16 N18 1.370302
C17 N19 1.353146
N18 C20 1.358722
N18 H39 1.014386
N19 C20 1.360651
N19 H38 1.015252
N21 C23 1.350492
N21 H37 1.015128
N21 C22 1.362187
C22 N24 1.358865
C23 C25 1.349127
N24 H36 1.014816
N24 C26 1.371280
C25 C26 1.443203

Solvation input

CPCM Dielectric -0.38284383Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1855.06088855 Eh
Nuclear Repulsion 2573.96033787 Eh
Electronic Energy -4429.02122641 Eh
One Electron Energy -7605.86260916 Eh
Two Electron Energy 3176.84138275 Eh
Potential Energy -3703.09801834 Eh
Kinetic Energy 1848.03712979 Eh
Virial Ratio 2.00380066

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 4.56833 -4.13901 0.42932
y -0.61733 -1.20883 -1.82616
z 15.25506 -13.39893 1.85613
μ [Debye] 6.70784

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 -68.173198 0.00 0 0.0000
1 singlet -68.036252 3.73 30056 332.716 1.58E-04 -2.36E-02 4.17E-03 3.40E-02 4.17E-02
2 singlet -68.035676 3.74 30182 331.322 1.25E-04 3.45E-02 -7.82E-03 1.07E-02 3.70E-02
3 singlet -68.025181 4.03 32486 307.829 2.91E-01 -1.42 8.35E-01 4.79E-01 1.71
4 singlet -68.020379 4.16 33540 298.157 2.83E-02 -3.82E-02 -1.00E-02 -5.26E-01 5.27E-01
5 singlet -68.018608 4.21 33928 294.742 1.50E-03 -9.02E-02 7.30E-02 3.29E-02 1.20E-01
6 singlet -68.017609 4.23 34148 292.848 1.71E-04 -1.82E-02 -2.74E-02 2.39E-02 4.07E-02
7 singlet -68.016094 4.27 34480 290.025 1.09E-02 9.03E-02 1.03E-01 2.93E-01 3.23E-01
8 singlet -68.010597 4.42 35687 280.220 4.36E-02 5.75E-01 2.73E-02 -2.67E-01 6.34E-01
9 singlet -68.008153 4.49 36223 276.070 5.22E-03 -1.17E-01 -2.11E-02 1.81E-01 2.17E-01
10 singlet -68.006466 4.54 36593 273.277 2.38E-03 1.25E-01 -2.59E-02 -7.03E-02 1.46E-01
11 singlet -68.004866 4.58 36944 270.680 1.29E-02 -3.38E-01 3.38E-02 -9.65E-03 3.40E-01
12 singlet -68.004593 4.59 37004 270.242 1.33E-03 9.70E-02 -3.44E-02 -3.58E-02 1.09E-01
13 singlet -68.001183 4.68 37753 264.885 2.04E-01 1.30 -1.79E-01 -2.52E-01 1.33
14 singlet -67.996955 4.80 38681 258.530 2.69E-01 -1.42 2.33E-01 4.62E-01 1.51
15 singlet -67.995164 4.84 39074 255.928 1.47E-02 -3.49E-01 -3.88E-02 1.55E-02 3.52E-01
16 singlet -67.991899 4.93 39790 251.320 1.85E-01 1.19 -3.04E-01 1.28E-01 1.23
17 singlet -67.988415 5.03 40555 246.581 3.86E-01 -3.89E-01 1.63E-01 -1.72 1.77
18 singlet -67.987270 5.06 40806 245.062 2.68E-04 1.86E-02 -3.65E-02 -2.20E-02 4.65E-02
19 singlet -67.986229 5.09 41035 243.698 2.06E-01 9.45E-01 -2.38E-01 -8.38E-01 1.28
20 singlet -67.984820 5.13 41344 241.876 2.36E-02 3.80E-01 -9.30E-02 1.88E-01 4.34E-01
21 singlet -67.980925 5.23 42199 236.975 7.80E-02 2.78E-02 4.74E-02 -7.78E-01 7.80E-01
22 singlet -67.977927 5.31 42857 233.337 3.02E-02 2.62E-01 -1.48E-01 3.76E-01 4.82E-01
23 singlet -67.976213 5.36 43233 231.307 8.01E-02 -6.85E-01 3.74E-01 1.56E-02 7.81E-01
24 singlet -67.974331 5.41 43646 229.118 8.82E-03 -2.34E-01 5.66E-02 9.13E-02 2.58E-01
25 singlet -67.971896 5.48 44181 226.346 9.25E-03 -1.62E-01 1.64E-01 1.24E-01 2.62E-01
26 singlet -67.971015 5.50 44374 225.360 1.23E-02 -2.36E-01 -1.86E-01 2.54E-02 3.02E-01
27 singlet -67.968139 5.58 45005 222.200 8.79E-04 5.77E-02 -1.66E-02 -5.31E-02 8.01E-02
28 singlet -67.966864 5.61 45285 220.827 6.62E-03 -1.56E-02 -6.91E-02 -2.07E-01 2.19E-01
29 singlet -67.966176 5.63 45436 220.093 8.12E-03 -8.85E-02 -8.62E-02 -2.08E-01 2.42E-01
30 singlet -67.964178 5.69 45874 217.988 2.29E-03 -8.08E-02 7.59E-02 6.46E-02 1.28E-01
31 singlet -67.960373 5.79 46710 214.091 2.16E-02 -3.81E-02 3.75E-02 -3.87E-01 3.90E-01
32 singlet -67.958713 5.84 47074 212.435 1.10E-02 2.02E-01 -1.11E-01 -1.55E-01 2.78E-01
33 singlet -67.955689 5.92 47737 209.481 1.19E-02 4.41E-02 2.34E-01 1.58E-01 2.86E-01
34 singlet -67.955432 5.93 47794 209.234 2.65E-02 -2.55E-01 -3.43E-01 -3.09E-03 4.27E-01
35 singlet -67.955348 5.93 47812 209.154 6.77E-02 -1.65E-01 -6.60E-01 -5.20E-02 6.83E-01
36 singlet -67.955023 5.94 47884 208.841 6.64E-03 8.10E-02 1.36E-01 1.43E-01 2.13E-01
37 singlet -67.954791 5.94 47935 208.619 7.27E-03 5.93E-02 -7.04E-02 2.03E-01 2.23E-01
38 singlet -67.954722 5.94 47950 208.554 1.98E-02 1.78E-01 2.34E-02 -3.22E-01 3.69E-01
39 singlet -67.953246 5.99 48274 207.154 3.43E-02 2.87E-01 -7.64E-02 3.81E-01 4.83E-01
40 singlet -67.953070 5.99 48312 206.989 3.06E-03 -1.24E-01 -6.85E-02 -2.54E-02 1.44E-01
41 singlet -67.948158 6.12 49390 202.470 3.15E-02 3.38E-01 -3.01E-01 -6.60E-02 4.58E-01
42 singlet -67.946984 6.16 49648 201.420 3.15E-03 1.28E-01 -1.83E-02 6.40E-02 1.44E-01
43 singlet -67.946365 6.17 49784 200.870 2.44E-03 4.53E-02 1.16E-01 2.22E-02 1.27E-01
44 singlet -67.946224 6.18 49815 200.745 5.17E-02 -3.89E-01 3.35E-01 2.79E-01 5.84E-01
45 singlet -67.945720 6.19 49925 200.301 1.10E-02 5.60E-02 2.04E-01 1.67E-01 2.69E-01
46 singlet -67.944099 6.23 50281 198.883 2.48E-02 -4.24E-02 -4.00E-01 1.73E-02 4.03E-01
47 singlet -67.943055 6.26 50510 197.981 2.80E-02 -3.32E-02 -3.28E-01 -2.70E-01 4.27E-01
48 singlet -67.942193 6.29 50699 197.243 5.24E-02 3.10E-01 -3.77E-01 -3.18E-01 5.83E-01
49 singlet -67.941462 6.31 50860 196.620 1.54E-01 -2.64E-01 9.56E-01 1.07E-01 9.98E-01
50 singlet -67.937775 6.41 51669 193.541 6.14E-02 -2.38E-01 4.95E-01 2.99E-01 6.25E-01
51 singlet -67.937345 6.42 51763 193.188 1.97E-02 1.14E-01 -2.33E-01 -2.40E-01 3.54E-01
52 singlet -67.936272 6.45 51999 192.314 1.09E-02 2.63E-01 7.93E-03 -7.21E-03 2.63E-01
53 singlet -67.935965 6.46 52066 192.065 7.71E-03 -1.58E-01 -7.16E-02 1.35E-01 2.20E-01
54 singlet -67.934933 6.48 52293 191.232 1.05E-01 1.92E-01 -7.17E-01 -3.38E-01 8.16E-01
55 singlet -67.934709 6.49 52342 191.053 8.27E-03 8.90E-02 1.61E-01 1.34E-01 2.28E-01
56 singlet -67.934199 6.50 52454 190.645 9.43E-03 -1.38E-01 1.83E-01 8.15E-02 2.43E-01
57 singlet -67.933771 6.52 52548 190.304 2.24E-01 -1.76E-01 1.12 3.11E-01 1.18
58 singlet -67.933251 6.53 52662 189.892 1.74E-03 6.92E-02 6.11E-02 -4.86E-02 1.04E-01
59 singlet -67.932599 6.55 52805 189.377 1.89E-02 2.61E-01 -1.21E-01 1.87E-01 3.43E-01
60 singlet -67.930355 6.61 53298 187.627 3.37E-03 -3.80E-02 -1.37E-01 -2.25E-02 1.44E-01
61 singlet -67.929537 6.63 53477 186.998 4.15E-02 -1.47E-01 4.77E-01 7.76E-02 5.05E-01
62 singlet -67.929285 6.64 53533 186.804 4.19E-02 -1.97E-01 3.58E-01 3.00E-01 5.07E-01
63 singlet -67.928169 6.67 53777 185.953 6.48E-03 3.66E-03 1.72E-01 9.91E-02 1.99E-01
64 singlet -67.927009 6.70 54032 185.078 6.27E-03 -1.19E-01 2.64E-02 1.52E-01 1.95E-01
65 singlet -67.926286 6.72 54191 184.536 3.12E-02 -3.11E-01 2.65E-01 1.50E-01 4.35E-01
66 singlet -67.926171 6.72 54216 184.450 7.90E-02 5.77E-01 -1.80E-01 -3.37E-01 6.92E-01
67 singlet -67.925492 6.74 54365 183.944 4.18E-02 -4.90E-01 1.13E-01 -9.16E-03 5.03E-01
68 singlet -67.924647 6.76 54550 183.319 8.96E-02 -7.04E-01 1.51E-01 1.46E-01 7.35E-01
69 singlet -67.924431 6.77 54598 183.160 3.78E-02 -4.15E-01 -6.15E-02 -2.27E-01 4.77E-01
70 singlet -67.924089 6.78 54673 182.908 4.46E-03 1.48E-01 6.03E-02 3.31E-02 1.63E-01
71 singlet -67.923743 6.79 54749 182.654 2.06E-02 3.32E-01 1.04E-01 -5.24E-02 3.52E-01
72 singlet -67.923314 6.80 54843 182.341 3.41E-02 2.13E-01 1.81E-01 -3.55E-01 4.52E-01
73 singlet -67.922200 6.83 55087 181.531 4.27E-02 5.01E-01 -6.27E-02 1.86E-02 5.05E-01
74 singlet -67.921905 6.84 55152 181.318 7.43E-03 4.81E-02 -1.32E-02 2.04E-01 2.10E-01
75 singlet -67.920329 6.88 55498 180.188 4.54E-02 2.07E-01 3.09E-01 3.61E-01 5.19E-01
76 singlet -67.918533 6.93 55892 178.918 3.33E-02 1.81E-01 -6.22E-02 3.99E-01 4.42E-01
77 singlet -67.917492 6.96 56121 178.189 3.92E-02 -4.35E-01 -1.35E-01 1.49E-01 4.80E-01
78 singlet -67.917051 6.97 56217 177.883 1.31E-03 -4.42E-02 -3.92E-02 6.48E-02 8.78E-02
79 singlet -67.916884 6.97 56254 177.766 1.24E-01 -7.79E-01 -2.87E-01 -1.97E-01 8.53E-01
80 singlet -67.915736 7.01 56506 176.974 1.53E-02 1.41E-01 1.12E-01 -2.38E-01 2.99E-01
81 singlet -67.915659 7.01 56523 176.921 2.49E-02 2.44E-02 -2.48E-02 -3.79E-01 3.81E-01
82 singlet -67.915341 7.02 56593 176.703 1.27E-02 1.87E-01 -3.63E-02 1.93E-01 2.71E-01
83 singlet -67.915245 7.02 56614 176.637 3.31E-02 -5.65E-02 2.52E-01 3.54E-01 4.38E-01
84 singlet -67.914346 7.04 56811 176.023 1.21E-02 3.41E-02 5.95E-02 2.56E-01 2.65E-01
85 singlet -67.914175 7.05 56849 175.907 3.26E-01 3.02E-01 3.99E-01 1.28 1.37
86 singlet -67.913691 7.06 56955 175.579 7.28E-03 7.91E-02 -9.58E-02 1.63E-01 2.05E-01
87 singlet -67.913395 7.07 57020 175.379 9.56E-04 2.68E-02 7.04E-03 -6.89E-02 7.42E-02
88 singlet -67.912725 7.09 57167 174.928 8.01E-03 -1.16E-01 1.75E-01 4.46E-02 2.14E-01
89 singlet -67.912194 7.10 57283 174.572 2.86E-03 -2.48E-02 -4.51E-02 1.17E-01 1.28E-01
90 singlet -67.911536 7.12 57428 174.133 4.39E-02 -2.43E-01 -1.44E-01 -4.14E-01 5.01E-01
91 singlet -67.911376 7.12 57463 174.027 3.20E-01 4.23E-01 3.87E-01 1.22 1.35
92 singlet -67.910854 7.14 57578 173.680 6.09E-02 8.07E-02 1.79E-01 5.56E-01 5.90E-01
93 singlet -67.910607 7.15 57632 173.517 1.12E-01 -1.79E-01 -2.78E-01 -7.29E-01 8.01E-01
94 singlet -67.909763 7.17 57817 172.961 1.00E-02 -1.08E-01 -2.12E-01 1.16E-02 2.38E-01
95 singlet -67.909351 7.18 57908 172.691 1.25E-01 -3.66E-01 -1.56E-01 -7.44E-01 8.44E-01
96 singlet -67.909071 7.19 57969 172.508 3.43E-02 3.80E-01 2.39E-02 2.23E-01 4.41E-01
97 singlet -67.908371 7.21 58123 172.052 7.77E-03 1.19E-01 -1.45E-01 9.27E-02 2.09E-01
98 singlet -67.907592 7.23 58294 171.547 1.57E-02 -2.29E-01 -1.90E-01 -1.76E-02 2.98E-01
99 singlet -67.907210 7.24 58377 171.301 6.67E-02 -5.98E-01 1.24E-01 4.59E-02 6.13E-01
100 singlet -67.906747 7.25 58479 171.003 2.79E-02 3.88E-01 3.25E-02 7.49E-02 3.96E-01
101 singlet -67.905883 7.27 58669 170.451 1.01E-02 -9.71E-02 -1.88E-01 1.10E-01 2.39E-01
102 singlet -67.905746 7.28 58699 170.363 2.89E-03 8.94E-02 -9.87E-03 -9.03E-02 1.27E-01
103 singlet -67.905079 7.30 58845 169.939 5.17E-02 4.98E-01 -5.41E-02 -1.94E-01 5.38E-01
104 singlet -67.904823 7.30 58901 169.777 1.19E-02 -1.74E-01 -1.88E-01 2.19E-02 2.58E-01
105 singlet -67.903165 7.35 59265 168.735 2.35E-02 3.24E-01 -3.43E-03 -1.60E-01 3.61E-01
106 singlet -67.902690 7.36 59369 168.439 3.72E-02 -3.65E-01 -2.86E-02 -2.68E-01 4.54E-01
107 singlet -67.902467 7.37 59418 168.300 9.44E-03 -1.50E-01 6.23E-02 1.60E-01 2.28E-01
108 singlet -67.902154 7.38 59487 168.105 7.05E-03 4.92E-02 -1.21E-01 -1.48E-01 1.97E-01
109 singlet -67.901972 7.38 59527 167.993 5.45E-03 1.32E-01 2.07E-02 -1.10E-01 1.73E-01
110 singlet -67.901566 7.39 59616 167.742 1.66E-03 -6.07E-02 1.00E-02 -7.34E-02 9.58E-02
111 singlet -67.900555 7.42 59838 167.119 2.10E-03 4.95E-02 -1.69E-02 9.40E-02 1.07E-01
112 singlet -67.900382 7.42 59876 167.014 9.32E-03 2.21E-01 -1.90E-02 4.22E-02 2.26E-01
113 singlet -67.900027 7.43 59954 166.796 4.79E-02 3.17E-01 3.60E-01 1.80E-01 5.13E-01
114 singlet -67.899189 7.46 60138 166.286 1.73E-02 -1.27E-01 1.31E-02 2.80E-01 3.07E-01
115 singlet -67.898846 7.47 60213 166.078 6.12E-03 1.71E-01 -4.26E-02 -4.59E-02 1.82E-01
116 singlet -67.898324 7.48 60328 165.763 9.35E-03 1.89E-01 -4.32E-02 -1.14E-01 2.25E-01
117 singlet -67.898110 7.49 60375 165.634 2.23E-02 -1.81E-01 -2.50E-01 1.62E-01 3.49E-01
118 singlet -67.897990 7.49 60401 165.562 4.61E-03 -7.49E-02 -1.38E-01 1.83E-02 1.58E-01
119 singlet -67.897569 7.50 60493 165.309 6.95E-02 -6.44E-02 6.08E-01 6.15E-02 6.15E-01
120 singlet -67.897307 7.51 60551 165.152 3.24E-03 2.79E-03 4.95E-02 1.23E-01 1.32E-01
121 singlet -67.896635 7.53 60698 164.751 2.14E-02 1.74E-01 -2.73E-01 -1.05E-01 3.41E-01
122 singlet -67.896294 7.53 60773 164.548 8.29E-03 5.53E-02 -5.20E-02 1.97E-01 2.11E-01
123 singlet -67.895453 7.56 60958 164.050 3.26E-03 -1.08E-01 7.31E-02 2.08E-02 1.32E-01
124 singlet -67.894914 7.57 61076 163.732 9.61E-05 -2.66E-03 -1.49E-02 -1.69E-02 2.28E-02
125 singlet -67.894848 7.57 61090 163.693 1.26E-02 2.28E-01 -4.73E-02 -1.18E-01 2.61E-01
126 singlet -67.894529 7.58 61161 163.506 9.07E-03 2.00E-01 -9.01E-02 2.51E-02 2.20E-01
127 singlet -67.894161 7.59 61241 163.290 9.77E-03 -2.08E-01 8.28E-02 -4.70E-02 2.29E-01
128 singlet -67.894015 7.60 61273 163.205 5.03E-04 1.80E-02 4.85E-02 4.27E-03 5.20E-02
129 singlet -67.893883 7.60 61302 163.128 2.12E-03 -2.23E-02 9.65E-02 -4.01E-02 1.06E-01
130 singlet -67.893693 7.61 61344 163.017 4.99E-03 1.57E-02 -1.28E-01 -9.96E-02 1.63E-01
131 singlet -67.893209 7.62 61450 162.735 3.29E-03 -8.55E-02 9.17E-02 4.37E-02 1.32E-01
132 singlet -67.892873 7.63 61524 162.540 1.48E-02 -2.31E-01 8.31E-03 1.62E-01 2.82E-01
133 singlet -67.892650 7.63 61573 162.411 1.78E-02 -3.00E-01 1.21E-02 -7.36E-02 3.09E-01
134 singlet -67.891951 7.65 61726 162.007 4.94E-03 -8.01E-02 1.34E-02 -1.40E-01 1.62E-01
135 singlet -67.891314 7.67 61866 161.641 9.45E-02 4.69E-01 5.19E-01 1.10E-01 7.09E-01
136 singlet -67.890969 7.68 61942 161.443 7.29E-03 -1.27E-01 -1.15E-01 9.52E-02 1.96E-01
137 singlet -67.890824 7.68 61974 161.361 4.91E-03 1.35E-03 -1.49E-01 -6.25E-02 1.61E-01
138 singlet -67.890680 7.69 62005 161.278 1.11E-02 -1.73E-01 2.40E-02 1.68E-01 2.43E-01
139 singlet -67.890257 7.70 62098 161.037 1.34E-02 6.37E-02 -6.71E-02 -2.50E-01 2.67E-01
140 singlet -67.889823 7.71 62193 160.790 1.51E-02 -1.84E-01 -1.50E-01 1.53E-01 2.83E-01
141 singlet -67.889483 7.72 62268 160.598 7.53E-03 1.34E-01 -1.44E-01 -2.89E-02 1.99E-01
142 singlet -67.889120 7.73 62348 160.393 2.17E-02 5.05E-02 -2.39E-01 2.34E-01 3.39E-01
143 singlet -67.888558 7.75 62471 160.076 1.16E-02 9.71E-02 -2.23E-01 -4.32E-02 2.47E-01
144 singlet -67.888133 7.76 62564 159.837 2.86E-02 1.62E-01 -1.12E-01 -3.34E-01 3.88E-01
145 singlet -67.887990 7.76 62596 159.757 2.32E-02 -2.14E-02 3.47E-01 3.52E-02 3.49E-01
146 singlet -67.887898 7.76 62616 159.706 9.36E-03 2.15E-02 -1.45E-01 1.66E-01 2.21E-01
147 singlet -67.887608 7.77 62680 159.543 1.79E-02 1.55E-02 1.88E-01 2.41E-01 3.06E-01
148 singlet -67.886910 7.79 62833 159.155 2.21E-02 -2.82E-01 -1.49E-01 1.17E-01 3.40E-01
149 singlet -67.886625 7.80 62895 158.996 1.62E-02 2.50E-01 -9.19E-02 1.17E-01 2.91E-01
150 singlet -67.886422 7.80 62940 158.884 6.01E-03 -1.59E-01 -5.37E-02 -5.60E-02 1.77E-01
151 singlet -67.886029 7.81 63026 158.666 3.33E-03 -1.00E-01 -5.76E-02 -6.41E-02 1.32E-01
152 singlet -67.885845 7.82 63066 158.565 2.23E-03 -7.49E-02 -2.44E-02 -7.40E-02 1.08E-01
153 singlet -67.885095 7.84 63231 158.152 1.48E-03 -5.02E-02 3.11E-02 -6.49E-02 8.78E-02
154 singlet -67.884746 7.85 63308 157.960 4.90E-03 1.36E-01 6.01E-02 -5.69E-02 1.59E-01
155 singlet -67.884268 7.86 63413 157.699 2.23E-03 -9.30E-02 -4.75E-02 2.63E-02 1.07E-01
156 singlet -67.884084 7.87 63453 157.599 6.59E-03 4.78E-02 -1.58E-01 -8.17E-02 1.84E-01
157 singlet -67.883852 7.87 63504 157.473 3.50E-03 -1.00E-01 8.74E-02 2.03E-02 1.34E-01
158 singlet -67.883732 7.88 63530 157.407 1.09E-02 -1.97E-01 5.27E-02 1.22E-01 2.38E-01
159 singlet -67.883178 7.89 63652 157.106 1.25E-02 -9.05E-02 8.75E-02 2.21E-01 2.55E-01
160 singlet -67.882958 7.90 63700 156.987 9.06E-03 3.02E-02 -1.23E-01 -1.75E-01 2.16E-01
161 singlet -67.882676 7.91 63762 156.835 6.10E-03 -1.40E-02 6.11E-02 -1.66E-01 1.77E-01
162 singlet -67.882200 7.92 63866 156.578 1.53E-02 2.51E-01 -2.93E-02 -1.23E-01 2.81E-01
163 singlet -67.882080 7.92 63893 156.514 2.22E-03 7.70E-02 1.59E-02 7.25E-02 1.07E-01
164 singlet -67.881976 7.92 63916 156.458 5.86E-03 -1.05E-01 2.82E-02 1.35E-01 1.73E-01
165 singlet -67.881673 7.93 63982 156.295 6.35E-02 4.52E-01 -2.90E-01 -1.94E-01 5.71E-01
166 singlet -67.881610 7.93 63996 156.262 2.45E-02 1.99E-01 -1.97E-01 2.18E-01 3.55E-01
167 singlet -67.881255 7.94 64074 156.072 4.47E-03 1.49E-01 2.31E-02 -1.04E-02 1.51E-01
168 singlet -67.880816 7.96 64170 155.837 6.40E-02 5.42E-01 -1.40E-01 -1.20E-01 5.73E-01
169 singlet -67.880579 7.96 64222 155.711 4.53E-03 -1.13E-02 -3.69E-02 -1.47E-01 1.52E-01
170 singlet -67.880118 7.97 64323 155.466 5.76E-03 -1.59E-01 3.26E-02 5.45E-02 1.71E-01
171 singlet -67.879921 7.98 64367 155.362 6.15E-03 -1.05E-01 -1.35E-01 4.57E-02 1.77E-01
172 singlet -67.879428 7.99 64475 155.101 1.33E-02 -1.98E-01 6.02E-02 1.58E-01 2.60E-01
173 singlet -67.879151 8.00 64536 154.955 1.30E-02 -1.71E-01 -1.62E-01 -1.04E-01 2.57E-01
174 singlet -67.878981 8.01 64573 154.865 8.99E-02 6.71E-01 2.91E-02 -8.50E-02 6.77E-01
175 singlet -67.878197 8.03 64745 154.454 1.88E-02 2.76E-01 -7.62E-02 1.18E-01 3.09E-01
176 singlet -67.878049 8.03 64777 154.376 3.46E-02 -4.44E-02 4.14E-01 5.04E-02 4.19E-01
177 singlet -67.877704 8.04 64853 154.196 1.62E-02 2.86E-02 -2.82E-01 -4.03E-02 2.87E-01
178 singlet -67.877590 8.04 64878 154.136 8.48E-03 -8.20E-02 1.43E-01 1.25E-01 2.07E-01
179 singlet -67.877218 8.05 64960 153.943 8.39E-03 1.54E-01 1.36E-01 -1.70E-02 2.06E-01
180 singlet -67.877174 8.06 64970 153.920 2.99E-02 -2.39E-01 2.77E-01 1.32E-01 3.89E-01
181 singlet -67.877060 8.06 64994 153.861 4.04E-02 8.69E-02 -3.44E-01 -2.80E-01 4.52E-01
182 singlet -67.876699 8.07 65074 153.673 2.52E-02 -2.45E-01 2.14E-01 1.46E-01 3.57E-01
183 singlet -67.876434 8.08 65132 153.536 1.70E-02 6.45E-02 -2.85E-01 2.97E-02 2.93E-01
184 singlet -67.876244 8.08 65174 153.438 1.63E-02 -6.02E-03 -2.40E-01 -1.56E-01 2.87E-01
185 singlet -67.875881 8.09 65253 153.251 9.24E-04 2.39E-02 6.00E-02 2.20E-02 6.82E-02
186 singlet -67.874756 8.12 65500 152.673 8.43E-02 -3.59E-01 4.97E-01 2.16E-01 6.51E-01
187 singlet -67.874530 8.13 65550 152.557 3.01E-03 -5.59E-02 4.78E-02 -9.86E-02 1.23E-01
188 singlet -67.874371 8.13 65585 152.476 6.43E-03 3.48E-02 1.47E-01 9.68E-02 1.79E-01
189 singlet -67.873951 8.14 65677 152.262 3.78E-02 -9.57E-02 -3.70E-01 -2.08E-01 4.35E-01
190 singlet -67.873731 8.15 65725 152.150 1.98E-02 2.01E-01 1.51E-01 -1.89E-01 3.15E-01
191 singlet -67.873274 8.16 65825 151.919 2.61E-02 3.60E-01 -2.18E-02 -1.02E-02 3.61E-01
192 singlet -67.873019 8.17 65881 151.790 1.13E-02 -1.41E-01 -2.36E-03 1.91E-01 2.37E-01
193 singlet -67.872166 8.19 66069 151.360 1.86E-02 2.16E-02 2.63E-01 -1.51E-01 3.04E-01
194 singlet -67.871514 8.21 66212 151.032 1.72E-03 -2.84E-02 1.09E-02 8.74E-02 9.25E-02
195 singlet -67.871381 8.21 66241 150.966 1.43E-01 -3.05E-01 7.22E-01 3.12E-01 8.44E-01
196 singlet -67.871263 8.22 66267 150.907 3.12E-02 -2.33E-01 3.06E-01 8.12E-02 3.93E-01
197 singlet -67.870723 8.23 66385 150.637 4.07E-03 9.68E-02 6.20E-02 -8.37E-02 1.42E-01
198 singlet -67.870468 8.24 66441 150.510 3.31E-03 2.74E-02 3.18E-02 1.21E-01 1.28E-01
199 singlet -67.870029 8.25 66538 150.292 9.79E-03 1.46E-02 -1.38E-01 -1.70E-01 2.20E-01
200 singlet -67.869716 8.26 66606 150.137 1.45E-02 -2.62E-01 5.09E-02 -2.41E-02 2.68E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.73Osc. strength : 1.58E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.1516 97a -2.2597 46.94
94a -7.1516 98a -1.9833 6.28
94a -7.1516 99a -1.6193 19.23
94a -7.1516 100a -1.5393 11.7
95a -7.1268 97a -2.2597 10.65
95a -7.1268 99a -1.6193 2.61

2 singlet∆E (eV): 3.74Osc. strength : 1.25E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.1516 97a -2.2597 9.82
94a -7.1516 99a -1.6193 1.69
95a -7.1268 97a -2.2597 43.88
95a -7.1268 98a -1.9833 11
95a -7.1268 99a -1.6193 2.88
95a -7.1268 100a -1.5393 28.58

3 singlet∆E (eV): 4.03Osc. strength : 2.91E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.2340 98a -1.9833 4.77
96a -7.0227 97a -2.2597 87.27
96a -7.0227 99a -1.6193 2.03

4 singlet∆E (eV): 4.16Osc. strength : 2.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.2340 97a -2.2597 45.08
93a -7.2340 99a -1.6193 4.74
96a -7.0227 98a -1.9833 41.89
96a -7.0227 100a -1.5393 1.85

5 singlet∆E (eV): 4.21Osc. strength : 1.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5233 97a -2.2597 1.43
93a -7.2340 97a -2.2597 1.14
94a -7.1516 97a -2.2597 13.65
94a -7.1516 98a -1.9833 20.25
94a -7.1516 99a -1.6193 39.55
94a -7.1516 100a -1.5393 7.21
95a -7.1268 97a -2.2597 1.65
95a -7.1268 98a -1.9833 1.89
95a -7.1268 99a -1.6193 4.26
96a -7.0227 98a -1.9833 6.69

6 singlet∆E (eV): 4.23Osc. strength : 1.71E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.1516 97a -2.2597 1.06
94a -7.1516 99a -1.6193 2.39
94a -7.1516 100a -1.5393 2.2
95a -7.1268 97a -2.2597 9.23
95a -7.1268 98a -1.9833 30.43
95a -7.1268 99a -1.6193 15.78
95a -7.1268 100a -1.5393 35.17
96a -7.0227 98a -1.9833 1.18

7 singlet∆E (eV): 4.27Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5233 97a -2.2597 10.57
93a -7.2340 97a -2.2597 35.82
93a -7.2340 98a -1.9833 4.02
94a -7.1516 98a -1.9833 4.63
94a -7.1516 99a -1.6193 2.63
95a -7.1268 99a -1.6193 1.17
96a -7.0227 97a -2.2597 1.53
96a -7.0227 98a -1.9833 34.66

8 singlet∆E (eV): 4.42Osc. strength : 4.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.6015 97a -2.2597 1.86
92a -7.5233 97a -2.2597 5.14
93a -7.2340 97a -2.2597 2.84
93a -7.2340 98a -1.9833 76.16
94a -7.1516 97a -2.2597 1.24
94a -7.1516 98a -1.9833 2.58
96a -7.0227 97a -2.2597 4.39
96a -7.0227 99a -1.6193 1.43

9 singlet∆E (eV): 4.49Osc. strength : 5.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.6015 97a -2.2597 1.02
92a -7.5233 97a -2.2597 73.63
93a -7.2340 97a -2.2597 5.67
93a -7.2340 98a -1.9833 3.39
94a -7.1516 98a -1.9833 1.33
96a -7.0227 98a -1.9833 9.97

10 singlet∆E (eV): 4.54Osc. strength : 2.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.1516 97a -2.2597 4.13
94a -7.1516 98a -1.9833 2.91
95a -7.1268 97a -2.2597 30.14
95a -7.1268 98a -1.9833 52.3
95a -7.1268 99a -1.6193 1.82
95a -7.1268 100a -1.5393 6.81

11 singlet∆E (eV): 4.58Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.6015 97a -2.2597 61.62
92a -7.5233 97a -2.2597 1.2
92a -7.5233 98a -1.9833 4.65
93a -7.2340 98a -1.9833 3.38
94a -7.1516 97a -2.2597 5.29
94a -7.1516 98a -1.9833 15.27
94a -7.1516 99a -1.6193 2.01

12 singlet∆E (eV): 4.59Osc. strength : 1.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.6015 97a -2.2597 28.97
92a -7.5233 97a -2.2597 2.94
94a -7.1516 97a -2.2597 14.11
94a -7.1516 98a -1.9833 43.17
94a -7.1516 99a -1.6193 4.12
94a -7.1516 100a -1.5393 1.1
95a -7.1268 97a -2.2597 1.69
95a -7.1268 98a -1.9833 2.05

13 singlet∆E (eV): 4.68Osc. strength : 2.04E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.6015 97a -2.2597 4.21
92a -7.5233 98a -1.9833 60.99
93a -7.2340 98a -1.9833 1.12
94a -7.1516 98a -1.9833 1.05
96a -7.0227 97a -2.2597 1.93
96a -7.0227 99a -1.6193 23.99
96a -7.0227 100a -1.5393 1.47

14 singlet∆E (eV): 4.80Osc. strength : 2.69E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.6015 98a -1.9833 10.03
92a -7.5233 98a -1.9833 29.22
93a -7.2340 98a -1.9833 2.31
96a -7.0227 99a -1.6193 53.68

15 singlet∆E (eV): 4.84Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.6015 98a -1.9833 85.84
93a -7.2340 99a -1.6193 1.1
96a -7.0227 99a -1.6193 10.15

16 singlet∆E (eV): 4.93Osc. strength : 1.85E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.6015 98a -1.9833 1.59
92a -7.5233 99a -1.6193 1.13
93a -7.2340 99a -1.6193 33.06
93a -7.2340 100a -1.5393 1.63
96a -7.0227 99a -1.6193 1.64
96a -7.0227 100a -1.5393 56.27

17 singlet∆E (eV): 5.03Osc. strength : 3.86E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5233 99a -1.6193 4.89
93a -7.2340 97a -2.2597 3.82
93a -7.2340 99a -1.6193 46.27
93a -7.2340 100a -1.5393 6.14
94a -7.1516 99a -1.6193 2.03
94a -7.1516 100a -1.5393 1.2
96a -7.0227 99a -1.6193 1.27
96a -7.0227 100a -1.5393 24.11

18 singlet∆E (eV): 5.06Osc. strength : 2.68E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.1516 99a -1.6193 6.12
94a -7.1516 100a -1.5393 1.63
95a -7.1268 99a -1.6193 67.85
95a -7.1268 100a -1.5393 21.66

19 singlet∆E (eV): 5.09Osc. strength : 2.06E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5233 99a -1.6193 1.02
93a -7.2340 99a -1.6193 1.66
93a -7.2340 100a -1.5393 75.59
94a -7.1516 100a -1.5393 7.68
96a -7.0227 100a -1.5393 7.79

20 singlet∆E (eV): 5.13Osc. strength : 2.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.2340 99a -1.6193 1.94
93a -7.2340 100a -1.5393 8.69
94a -7.1516 99a -1.6193 17.61
94a -7.1516 100a -1.5393 62.66
95a -7.1268 100a -1.5393 5.44

21 singlet∆E (eV): 5.23Osc. strength : 7.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.6015 99a -1.6193 2.32
92a -7.5233 97a -2.2597 1.43
92a -7.5233 99a -1.6193 83.87
93a -7.2340 99a -1.6193 4.07

22 singlet∆E (eV): 5.31Osc. strength : 3.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.6015 99a -1.6193 79.7
91a -7.6015 101a -0.6808 1.85
92a -7.5233 99a -1.6193 1.15
92a -7.5233 100a -1.5393 6.31
92a -7.5233 101a -0.6808 2.58

23 singlet∆E (eV): 5.36Osc. strength : 8.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.5298 97a -2.2597 4.42
91a -7.6015 99a -1.6193 8.11
92a -7.5233 100a -1.5393 83.55

24 singlet∆E (eV): 5.41Osc. strength : 8.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.6015 99a -1.6193 5.94
91a -7.6015 100a -1.5393 42.58
91a -7.6015 101a -0.6808 11.27
91a -7.6015 102a -0.5067 7.02
92a -7.5233 99a -1.6193 2.07
92a -7.5233 101a -0.6808 10.12
92a -7.5233 102a -0.5067 5.98
93a -7.2340 101a -0.6808 1.48
93a -7.2340 102a -0.5067 5.49
96a -7.0227 101a -0.6808 1.71

25 singlet∆E (eV): 5.48Osc. strength : 9.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.6015 99a -1.6193 1.71
91a -7.6015 100a -1.5393 54.93
91a -7.6015 101a -0.6808 11.08
91a -7.6015 102a -0.5067 7.18
92a -7.5233 101a -0.6808 7.58
92a -7.5233 102a -0.5067 4.72
93a -7.2340 102a -0.5067 5.13
96a -7.0227 101a -0.6808 1.63
96a -7.0227 102a -0.5067 2.15

26 singlet∆E (eV): 5.50Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.3671 98a -1.9833 1.39
88a -9.2867 97a -2.2597 1.59
88a -9.2867 98a -1.9833 1.81
89a -8.7251 98a -1.9833 1.61
89a -8.7251 100a -1.5393 1
90a -8.5298 97a -2.2597 79.39
92a -7.5233 100a -1.5393 3.68
93a -7.2340 100a -1.5393 1.54

27 singlet∆E (eV): 5.58Osc. strength : 8.79E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.3671 97a -2.2597 1.71
87a -9.3671 98a -1.9833 5.83
88a -9.2867 97a -2.2597 28.8
88a -9.2867 98a -1.9833 33.76
88a -9.2867 99a -1.6193 7.28
88a -9.2867 100a -1.5393 5.05
89a -8.7251 97a -2.2597 5.23
90a -8.5298 97a -2.2597 3.35
90a -8.5298 98a -1.9833 2.82

28 singlet∆E (eV): 5.61Osc. strength : 6.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.3671 97a -2.2597 26.31
87a -9.3671 98a -1.9833 15.03
87a -9.3671 99a -1.6193 9.34
88a -9.2867 97a -2.2597 1.19
88a -9.2867 98a -1.9833 11.02
89a -8.7251 97a -2.2597 30.61

29 singlet∆E (eV): 5.63Osc. strength : 8.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.3671 97a -2.2597 10.79
87a -9.3671 98a -1.9833 12.13
87a -9.3671 99a -1.6193 3.7
88a -9.2867 97a -2.2597 6.48
88a -9.2867 99a -1.6193 1.74
89a -8.7251 97a -2.2597 51.88
89a -8.7251 98a -1.9833 1.1
90a -8.5298 97a -2.2597 1.37
90a -8.5298 98a -1.9833 4.32

30 singlet∆E (eV): 5.69Osc. strength : 2.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.5298 101a -0.6808 1.12
92a -7.5233 101a -0.6808 1.61
96a -7.0227 101a -0.6808 92.96

31 singlet∆E (eV): 5.79Osc. strength : 2.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2867 98a -1.9833 1.22
89a -8.7251 97a -2.2597 3.89
89a -8.7251 99a -1.6193 1.77
90a -8.5298 98a -1.9833 82.79
90a -8.5298 100a -1.5393 1.4

32 singlet∆E (eV): 5.84Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.2340 102a -0.5067 2.06
93a -7.2340 104a -0.0521 6.12
96a -7.0227 102a -0.5067 48.06
96a -7.0227 103a -0.3220 35.27
96a -7.0227 105a 0.1605 1.1

33 singlet∆E (eV): 5.92Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.7251 98a -1.9833 4.44
93a -7.2340 101a -0.6808 1.3
94a -7.1516 102a -0.5067 1.14
94a -7.1516 103a -0.3220 2.15
94a -7.1516 104a -0.0521 9.66
94a -7.1516 106a 0.1873 1.69
95a -7.1268 101a -0.6808 6.77
95a -7.1268 102a -0.5067 9.98
95a -7.1268 103a -0.3220 33.92
95a -7.1268 104a -0.0521 13.39

34 singlet∆E (eV): 5.93Osc. strength : 2.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.7251 98a -1.9833 37.19
90a -8.5298 99a -1.6193 2.88
93a -7.2340 101a -0.6808 2.73
94a -7.1516 101a -0.6808 1.67
94a -7.1516 102a -0.5067 6.21
94a -7.1516 103a -0.3220 16.1
94a -7.1516 104a -0.0521 1.8
94a -7.1516 106a 0.1873 2.79
95a -7.1268 103a -0.3220 5.46
95a -7.1268 104a -0.0521 11.9

35 singlet∆E (eV): 5.93Osc. strength : 6.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.7251 98a -1.9833 30.7
89a -8.7251 99a -1.6193 1.33
89a -8.7251 100a -1.5393 2.43
90a -8.5298 99a -1.6193 8.17
94a -7.1516 101a -0.6808 3.36
94a -7.1516 102a -0.5067 8.01
94a -7.1516 103a -0.3220 22.65
94a -7.1516 104a -0.0521 7.02
94a -7.1516 106a 0.1873 5.39
95a -7.1268 104a -0.0521 3.49

36 singlet∆E (eV): 5.94Osc. strength : 6.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.7251 98a -1.9833 1.94
91a -7.6015 102a -0.5067 1.24
93a -7.2340 101a -0.6808 37.85
95a -7.1268 101a -0.6808 19.3
95a -7.1268 103a -0.3220 1.77
96a -7.0227 102a -0.5067 16.62
96a -7.0227 103a -0.3220 13.42

37 singlet∆E (eV): 5.94Osc. strength : 7.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.2340 101a -0.6808 1.82
93a -7.2340 102a -0.5067 2.08
94a -7.1516 101a -0.6808 2.92
95a -7.1268 101a -0.6808 62.4
95a -7.1268 103a -0.3220 1.19
96a -7.0227 102a -0.5067 11.03
96a -7.0227 103a -0.3220 10.77
96a -7.0227 104a -0.0521 2.86

38 singlet∆E (eV): 5.94Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.7251 98a -1.9833 1.54
92a -7.5233 101a -0.6808 1.86
93a -7.2340 101a -0.6808 39.55
93a -7.2340 102a -0.5067 6.66
93a -7.2340 103a -0.3220 2.99
95a -7.1268 101a -0.6808 9.15
96a -7.0227 102a -0.5067 7.23
96a -7.0227 103a -0.3220 14.29
96a -7.0227 104a -0.0521 7.44

39 singlet∆E (eV): 5.99Osc. strength : 3.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5233 102a -0.5067 2.05
93a -7.2340 101a -0.6808 4.91
93a -7.2340 102a -0.5067 5.32
93a -7.2340 103a -0.3220 34.03
93a -7.2340 104a -0.0521 2.21
93a -7.2340 106a 0.1873 2.28
94a -7.1516 101a -0.6808 3.57
96a -7.0227 102a -0.5067 6.18
96a -7.0227 103a -0.3220 6.33
96a -7.0227 104a -0.0521 25.34

40 singlet∆E (eV): 5.99Osc. strength : 3.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.2340 101a -0.6808 1.19
93a -7.2340 103a -0.3220 1.26
94a -7.1516 101a -0.6808 85.36
94a -7.1516 103a -0.3220 3.66
94a -7.1516 104a -0.0521 1.09
95a -7.1268 101a -0.6808 1.61

41 singlet∆E (eV): 6.12Osc. strength : 3.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.3671 97a -2.2597 7.4
87a -9.3671 98a -1.9833 4.1
87a -9.3671 100a -1.5393 1.63
88a -9.2867 97a -2.2597 49.16
88a -9.2867 98a -1.9833 15.33
88a -9.2867 99a -1.6193 3.48
88a -9.2867 100a -1.5393 8.43
89a -8.7251 99a -1.6193 1.59
90a -8.5298 99a -1.6193 2.06
90a -8.5298 100a -1.5393 2.83

42 singlet∆E (eV): 6.16Osc. strength : 3.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.1516 102a -0.5067 2.53
95a -7.1268 102a -0.5067 81.84
95a -7.1268 103a -0.3220 9.39

43 singlet∆E (eV): 6.17Osc. strength : 2.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5233 101a -0.6808 1.19
94a -7.1516 102a -0.5067 77.95
94a -7.1516 103a -0.3220 10.95
94a -7.1516 106a 0.1873 1.47
95a -7.1268 102a -0.5067 3.87

44 singlet∆E (eV): 6.18Osc. strength : 5.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.3671 97a -2.2597 27.48
87a -9.3671 98a -1.9833 13.8
87a -9.3671 99a -1.6193 6.79
87a -9.3671 100a -1.5393 2.15
88a -9.2867 97a -2.2597 2.75
88a -9.2867 98a -1.9833 2.59
88a -9.2867 99a -1.6193 2.03
89a -8.7251 99a -1.6193 4.41
90a -8.5298 99a -1.6193 9.92
90a -8.5298 100a -1.5393 7.42

45 singlet∆E (eV): 6.19Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.3671 97a -2.2597 7.8
87a -9.3671 98a -1.9833 3.47
87a -9.3671 99a -1.6193 1.66
91a -7.6015 102a -0.5067 7.71
92a -7.5233 101a -0.6808 10.68
92a -7.5233 102a -0.5067 1.53
92a -7.5233 103a -0.3220 1.62
93a -7.2340 102a -0.5067 48.9
93a -7.2340 103a -0.3220 2.93
96a -7.0227 104a -0.0521 4.16

46 singlet∆E (eV): 6.23Osc. strength : 2.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2867 97a -2.2597 1.13
90a -8.5298 99a -1.6193 4.41
90a -8.5298 100a -1.5393 2.05
91a -7.6015 101a -0.6808 21.91
91a -7.6015 102a -0.5067 4.87
92a -7.5233 101a -0.6808 20.34
92a -7.5233 102a -0.5067 26.55
93a -7.2340 102a -0.5067 6.79
93a -7.2340 103a -0.3220 3.32
94a -7.1516 102a -0.5067 1.36

47 singlet∆E (eV): 6.26Osc. strength : 2.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.3671 97a -2.2597 10.76
87a -9.3671 98a -1.9833 3.55
87a -9.3671 99a -1.6193 1.65
90a -8.5298 99a -1.6193 21.74
90a -8.5298 100a -1.5393 28.34
92a -7.5233 103a -0.3220 4.57
93a -7.2340 103a -0.3220 5.4
94a -7.1516 103a -0.3220 1.04
96a -7.0227 103a -0.3220 1.25
96a -7.0227 104a -0.0521 5.36

48 singlet∆E (eV): 6.29Osc. strength : 5.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.7251 99a -1.6193 1.49
89a -8.7251 100a -1.5393 1.19
90a -8.5298 99a -1.6193 16.98
90a -8.5298 100a -1.5393 4.2
91a -7.6015 101a -0.6808 3.3
91a -7.6015 102a -0.5067 2.2
92a -7.5233 101a -0.6808 2.56
92a -7.5233 103a -0.3220 11.6
93a -7.2340 103a -0.3220 17.67
93a -7.2340 104a -0.0521 1.95

49 singlet∆E (eV): 6.31Osc. strength : 1.54E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2867 97a -2.2597 2.77
89a -8.7251 98a -1.9833 3.63
89a -8.7251 99a -1.6193 5.45
89a -8.7251 100a -1.5393 3.67
90a -8.5298 98a -1.9833 1.18
90a -8.5298 99a -1.6193 23.45
90a -8.5298 100a -1.5393 37.08
92a -7.5233 101a -0.6808 1.03
92a -7.5233 102a -0.5067 4.56
92a -7.5233 103a -0.3220 1.15

50 singlet∆E (eV): 6.41Osc. strength : 6.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.3671 97a -2.2597 1.67
88a -9.2867 98a -1.9833 1.11
89a -8.7251 99a -1.6193 41.6
90a -8.5298 100a -1.5393 4.08
92a -7.5233 103a -0.3220 6.2
92a -7.5233 105a 0.1605 1.02
93a -7.2340 104a -0.0521 8.77
93a -7.2340 106a 0.1873 2.73
94a -7.1516 103a -0.3220 2
94a -7.1516 106a 0.1873 1.65

51 singlet∆E (eV): 6.42Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.3671 97a -2.2597 1.04
89a -8.7251 99a -1.6193 29.62
89a -8.7251 100a -1.5393 1.94
90a -8.5298 100a -1.5393 3.71
91a -7.6015 103a -0.3220 2.06
92a -7.5233 102a -0.5067 1.22
92a -7.5233 103a -0.3220 8.82
92a -7.5233 105a 0.1605 1.27
93a -7.2340 103a -0.3220 1.49
93a -7.2340 104a -0.0521 10.69

52 singlet∆E (eV): 6.45Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.7251 99a -1.6193 1.19
89a -8.7251 100a -1.5393 2.72
94a -7.1516 103a -0.3220 5.83
94a -7.1516 104a -0.0521 2.16
95a -7.1268 103a -0.3220 37.11
95a -7.1268 104a -0.0521 35.41
95a -7.1268 105a 0.1605 3.29
95a -7.1268 106a 0.1873 1.22
95a -7.1268 107a 0.4680 1.34
95a -7.1268 109a 0.6406 2.39

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.7251 100a -1.5393 2.8
91a -7.6015 102a -0.5067 1.72
91a -7.6015 103a -0.3220 14.28
91a -7.6015 105a 0.1605 2.6
92a -7.5233 103a -0.3220 16.76
92a -7.5233 104a -0.0521 1.02
92a -7.5233 105a 0.1605 1.3
93a -7.2340 103a -0.3220 12.89
93a -7.2340 104a -0.0521 2.42
93a -7.2340 105a 0.1605 1.24

54 singlet∆E (eV): 6.48Osc. strength : 1.05E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.3671 98a -1.9833 1.02
87a -9.3671 99a -1.6193 5.9
88a -9.2867 97a -2.2597 1.51
88a -9.2867 98a -1.9833 15.15
88a -9.2867 99a -1.6193 5.64
88a -9.2867 100a -1.5393 21.42
89a -8.7251 98a -1.9833 1.5
89a -8.7251 100a -1.5393 23.45
92a -7.5233 103a -0.3220 1.36
94a -7.1516 103a -0.3220 2.22

55 singlet∆E (eV): 6.49Osc. strength : 8.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.7251 100a -1.5393 1.08
91a -7.6015 102a -0.5067 4.08
91a -7.6015 103a -0.3220 45.19
91a -7.6015 104a -0.0521 1.2
91a -7.6015 105a 0.1605 6.31
91a -7.6015 106a 0.1873 2.36
93a -7.2340 103a -0.3220 4.2
93a -7.2340 104a -0.0521 1.13
93a -7.2340 105a 0.1605 1.7
96a -7.0227 104a -0.0521 8.01

56 singlet∆E (eV): 6.50Osc. strength : 9.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.3671 99a -1.6193 5.32
88a -9.2867 98a -1.9833 9.24
88a -9.2867 99a -1.6193 4.16
88a -9.2867 100a -1.5393 18.52
89a -8.7251 99a -1.6193 2.35
89a -8.7251 100a -1.5393 16.43
94a -7.1516 103a -0.3220 10.39
94a -7.1516 104a -0.0521 8.55
94a -7.1516 106a 0.1873 4.82
96a -7.0227 104a -0.0521 1.7

57 singlet∆E (eV): 6.52Osc. strength : 2.24E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2867 98a -1.9833 1
88a -9.2867 100a -1.5393 2.67
89a -8.7251 98a -1.9833 2.2
89a -8.7251 100a -1.5393 31.02
94a -7.1516 103a -0.3220 16.41
94a -7.1516 104a -0.0521 16.81
94a -7.1516 106a 0.1873 7.41
94a -7.1516 108a 0.5577 2.52
95a -7.1268 103a -0.3220 1.01
95a -7.1268 104a -0.0521 4.64

58 singlet∆E (eV): 6.53Osc. strength : 1.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.3671 98a -1.9833 35.46
87a -9.3671 99a -1.6193 35.8
87a -9.3671 100a -1.5393 8.66
88a -9.2867 99a -1.6193 15.85

59 singlet∆E (eV): 6.55Osc. strength : 1.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.7251 100a -1.5393 1.45
91a -7.6015 103a -0.3220 4.73
92a -7.5233 103a -0.3220 8.6
92a -7.5233 105a 0.1605 1.01
93a -7.2340 103a -0.3220 1.96
93a -7.2340 104a -0.0521 13.13
93a -7.2340 105a 0.1605 1.06
93a -7.2340 106a 0.1873 1.67
93a -7.2340 107a 0.4680 2.37
96a -7.0227 103a -0.3220 2.04

60 singlet∆E (eV): 6.61Osc. strength : 3.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.6015 103a -0.3220 2.14
92a -7.5233 103a -0.3220 8.42
93a -7.2340 103a -0.3220 1.3
93a -7.2340 104a -0.0521 27.93
93a -7.2340 106a 0.1873 4.77
94a -7.1516 104a -0.0521 7.16
94a -7.1516 106a 0.1873 6.41
94a -7.1516 109a 0.6406 1.12
95a -7.1268 105a 0.1605 1.45
95a -7.1268 106a 0.1873 1.48

61 singlet∆E (eV): 6.63Osc. strength : 4.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.7251 100a -1.5393 1.59
93a -7.2340 104a -0.0521 1.16
93a -7.2340 106a 0.1873 3.71
94a -7.1516 105a 0.1605 1.77
94a -7.1516 107a 0.4680 1.29
94a -7.1516 112a 0.8151 1.36
95a -7.1268 104a -0.0521 4.92
95a -7.1268 105a 0.1605 22.2
95a -7.1268 106a 0.1873 4.49
95a -7.1268 107a 0.4680 17.76

62 singlet∆E (eV): 6.64Osc. strength : 4.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5233 103a -0.3220 1.36
93a -7.2340 104a -0.0521 5.76
93a -7.2340 105a 0.1605 2.78
93a -7.2340 106a 0.1873 2.03
94a -7.1516 104a -0.0521 19.37
94a -7.1516 105a 0.1605 5.66
94a -7.1516 106a 0.1873 28.19
94a -7.1516 107a 0.4680 1.64
94a -7.1516 109a 0.6406 6.21
94a -7.1516 111a 0.8076 3.94

63 singlet∆E (eV): 6.67Osc. strength : 6.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5233 103a -0.3220 1.66
93a -7.2340 104a -0.0521 2.33
93a -7.2340 105a 0.1605 2.79
93a -7.2340 106a 0.1873 23.83
93a -7.2340 111a 0.8076 1.32
95a -7.1268 111a 0.8076 1.69
95a -7.1268 112a 0.8151 2.67
96a -7.0227 104a -0.0521 1.17
96a -7.0227 105a 0.1605 6.18
96a -7.0227 106a 0.1873 11.8

64 singlet∆E (eV): 6.70Osc. strength : 6.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.1516 104a -0.0521 4.61
94a -7.1516 106a 0.1873 8.18
94a -7.1516 109a 0.6406 5.71
94a -7.1516 110a 0.6925 8.12
94a -7.1516 111a 0.8076 37.31
94a -7.1516 112a 0.8151 19.03
94a -7.1516 118a 1.4436 1.12
95a -7.1268 111a 0.8076 3.82
95a -7.1268 112a 0.8151 1.28

65 singlet∆E (eV): 6.72Osc. strength : 3.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.7963 97a -2.2597 1.58
92a -7.5233 102a -0.5067 1.05
93a -7.2340 104a -0.0521 1.33
93a -7.2340 105a 0.1605 3.16
93a -7.2340 111a 0.8076 1.43
94a -7.1516 111a 0.8076 1.91
94a -7.1516 112a 0.8151 1.14
95a -7.1268 104a -0.0521 4.63
95a -7.1268 105a 0.1605 22.55
95a -7.1268 107a 0.4680 1.18

66 singlet∆E (eV): 6.72Osc. strength : 7.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.7963 97a -2.2597 11.8
91a -7.6015 101a -0.6808 4.92
91a -7.6015 104a -0.0521 4.07
92a -7.5233 102a -0.5067 6.7
92a -7.5233 104a -0.0521 4.18
93a -7.2340 104a -0.0521 1.05
93a -7.2340 105a 0.1605 8.79
93a -7.2340 106a 0.1873 3.68
93a -7.2340 108a 0.5577 2.46
93a -7.2340 109a 0.6406 1.61

67 singlet∆E (eV): 6.74Osc. strength : 4.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.7963 97a -2.2597 48.63
91a -7.6015 101a -0.6808 2.79
91a -7.6015 104a -0.0521 1.98
92a -7.5233 102a -0.5067 2.29
92a -7.5233 103a -0.3220 1.93
93a -7.2340 105a 0.1605 6.93
93a -7.2340 106a 0.1873 1.93
93a -7.2340 108a 0.5577 2.33
93a -7.2340 109a 0.6406 1.44
93a -7.2340 110a 0.6925 1.27

68 singlet∆E (eV): 6.76Osc. strength : 8.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.7963 97a -2.2597 17.46
91a -7.6015 101a -0.6808 4.06
91a -7.6015 104a -0.0521 4.69
92a -7.5233 102a -0.5067 4.36
92a -7.5233 104a -0.0521 22.29
92a -7.5233 105a 0.1605 1.81
93a -7.2340 105a 0.1605 1.85
93a -7.2340 106a 0.1873 1.77
93a -7.2340 111a 0.8076 3.99
94a -7.1516 105a 0.1605 1.74

69 singlet∆E (eV): 6.77Osc. strength : 3.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.7963 97a -2.2597 14.01
91a -7.6015 101a -0.6808 2.14
91a -7.6015 102a -0.5067 1.32
91a -7.6015 104a -0.0521 6.49
92a -7.5233 102a -0.5067 2.72
92a -7.5233 111a 0.8076 1.08
92a -7.5233 112a 0.8151 1.54
93a -7.2340 105a 0.1605 4.22
93a -7.2340 106a 0.1873 4.58
93a -7.2340 111a 0.8076 3.33

70 singlet∆E (eV): 6.78Osc. strength : 4.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5233 105a 0.1605 2.37
93a -7.2340 106a 0.1873 1.17
94a -7.1516 104a -0.0521 3.61
94a -7.1516 105a 0.1605 42.96
94a -7.1516 108a 0.5577 9.14
94a -7.1516 111a 0.8076 1.94
94a -7.1516 112a 0.8151 1.07
95a -7.1268 105a 0.1605 6.61
95a -7.1268 106a 0.1873 12.28
95a -7.1268 112a 0.8151 1.14

71 singlet∆E (eV): 6.79Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.2340 106a 0.1873 1.62
93a -7.2340 111a 0.8076 1.05
94a -7.1516 105a 0.1605 8.31
94a -7.1516 106a 0.1873 8.09
95a -7.1268 104a -0.0521 4.7
95a -7.1268 106a 0.1873 47.81
95a -7.1268 107a 0.4680 1.78
95a -7.1268 108a 0.5577 1.12
95a -7.1268 109a 0.6406 5.81
95a -7.1268 112a 0.8151 1.68

72 singlet∆E (eV): 6.80Osc. strength : 3.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.7963 97a -2.2597 1.77
91a -7.6015 101a -0.6808 1.2
91a -7.6015 102a -0.5067 1.91
91a -7.6015 104a -0.0521 5.57
92a -7.5233 103a -0.3220 7.86
92a -7.5233 104a -0.0521 1.92
92a -7.5233 105a 0.1605 2.34
92a -7.5233 112a 0.8151 1.56
93a -7.2340 105a 0.1605 18.63
93a -7.2340 106a 0.1873 6.47

73 singlet∆E (eV): 6.83Osc. strength : 4.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.6015 104a -0.0521 6.73
92a -7.5233 104a -0.0521 37.93
92a -7.5233 106a 0.1873 1.29
93a -7.2340 105a 0.1605 10.46
93a -7.2340 108a 0.5577 1.96
93a -7.2340 109a 0.6406 2.07
93a -7.2340 111a 0.8076 6.39
93a -7.2340 112a 0.8151 1.1
94a -7.1516 105a 0.1605 1.49
96a -7.0227 108a 0.5577 1.24

74 singlet∆E (eV): 6.84Osc. strength : 7.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.6015 102a -0.5067 1.09
91a -7.6015 105a 0.1605 2.14
92a -7.5233 103a -0.3220 1.07
92a -7.5233 105a 0.1605 20.71
93a -7.2340 105a 0.1605 2.1
93a -7.2340 106a 0.1873 5.76
93a -7.2340 107a 0.4680 6.1
93a -7.2340 111a 0.8076 2.12
94a -7.1516 105a 0.1605 5.74
94a -7.1516 108a 0.5577 1.58

75 singlet∆E (eV): 6.88Osc. strength : 4.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.9691 97a -2.2597 86.76
86a -9.7963 98a -1.9833 2.39
91a -7.6015 102a -0.5067 1.77
91a -7.6015 104a -0.0521 3.36

76 singlet∆E (eV): 6.93Osc. strength : 3.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5233 103a -0.3220 2.24
92a -7.5233 105a 0.1605 10.78
92a -7.5233 106a 0.1873 11.8
93a -7.2340 106a 0.1873 7.5
93a -7.2340 108a 0.5577 2.44
93a -7.2340 109a 0.6406 1.32
93a -7.2340 111a 0.8076 1.72
93a -7.2340 112a 0.8151 1.9
96a -7.0227 105a 0.1605 1.75
96a -7.0227 107a 0.4680 17.81

77 singlet∆E (eV): 6.96Osc. strength : 3.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.6015 101a -0.6808 1.35
91a -7.6015 103a -0.3220 1.2
91a -7.6015 106a 0.1873 3.35
92a -7.5233 102a -0.5067 1.13
92a -7.5233 103a -0.3220 2.01
92a -7.5233 104a -0.0521 12.55
92a -7.5233 105a 0.1605 1.87
92a -7.5233 106a 0.1873 4.08
92a -7.5233 108a 0.5577 1.01
93a -7.2340 104a -0.0521 2.82

78 singlet∆E (eV): 6.97Osc. strength : 1.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.3671 99a -1.6193 13.26
87a -9.3671 100a -1.5393 1.96
88a -9.2867 99a -1.6193 47.28
88a -9.2867 100a -1.5393 29.09
91a -7.6015 104a -0.0521 2.3

79 singlet∆E (eV): 6.97Osc. strength : 1.24E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.9691 97a -2.2597 4.05
86a -9.7963 98a -1.9833 2.74
88a -9.2867 99a -1.6193 2.35
88a -9.2867 100a -1.5393 1.56
91a -7.6015 101a -0.6808 5
91a -7.6015 102a -0.5067 1.29
91a -7.6015 103a -0.3220 2.46
91a -7.6015 104a -0.0521 32.88
91a -7.6015 105a 0.1605 1.1
91a -7.6015 106a 0.1873 13.37

80 singlet∆E (eV): 7.01Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.7963 98a -1.9833 3.77
91a -7.6015 102a -0.5067 1.07
91a -7.6015 103a -0.3220 4.62
91a -7.6015 104a -0.0521 9.8
91a -7.6015 105a 0.1605 45.92
91a -7.6015 107a 0.4680 2.31
91a -7.6015 109a 0.6406 2.33
92a -7.5233 104a -0.0521 3.3
92a -7.5233 105a 0.1605 4.93
94a -7.1516 105a 0.1605 1.36

81 singlet∆E (eV): 7.01Osc. strength : 2.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.9691 97a -2.2597 1.76
86a -9.7963 98a -1.9833 72.65
91a -7.6015 103a -0.3220 3.06
91a -7.6015 105a 0.1605 4.5
91a -7.6015 106a 0.1873 2.9
95a -7.1268 107a 0.4680 2.2

82 singlet∆E (eV): 7.02Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.7963 98a -1.9833 8.43
93a -7.2340 108a 0.5577 2.69
94a -7.1516 105a 0.1605 2.19
94a -7.1516 107a 0.4680 2.36
95a -7.1268 105a 0.1605 10.37
95a -7.1268 106a 0.1873 11.08
95a -7.1268 107a 0.4680 36.21
95a -7.1268 109a 0.6406 4.66
95a -7.1268 110a 0.6925 5.17
95a -7.1268 114a 0.9772 1.6

83 singlet∆E (eV): 7.02Osc. strength : 3.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.7963 98a -1.9833 3.29
91a -7.6015 103a -0.3220 1.33
91a -7.6015 105a 0.1605 6.82
93a -7.2340 105a 0.1605 1.63
94a -7.1516 104a -0.0521 2.77
94a -7.1516 105a 0.1605 9.66
94a -7.1516 107a 0.4680 1.18
94a -7.1516 108a 0.5577 34.7
94a -7.1516 109a 0.6406 8.76
94a -7.1516 110a 0.6925 2

84 singlet∆E (eV): 7.04Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.5298 101a -0.6808 5.33
92a -7.5233 105a 0.1605 6.94
92a -7.5233 106a 0.1873 16.88
92a -7.5233 107a 0.4680 1.23
93a -7.2340 105a 0.1605 2.32
93a -7.2340 108a 0.5577 12.42
93a -7.2340 110a 0.6925 3.48
95a -7.1268 107a 0.4680 5.85
96a -7.0227 107a 0.4680 5.39
96a -7.0227 109a 0.6406 3.09

85 singlet∆E (eV): 7.05Osc. strength : 3.26E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.7963 98a -1.9833 1.63
90a -8.5298 101a -0.6808 43.78
91a -7.6015 102a -0.5067 14
91a -7.6015 103a -0.3220 3.17
91a -7.6015 104a -0.0521 2.82
92a -7.5233 101a -0.6808 10.43
92a -7.5233 105a 0.1605 1.68
94a -7.1516 108a 0.5577 1.42
96a -7.0227 110a 0.6925 2.82
96a -7.0227 113a 0.9168 1.68

86 singlet∆E (eV): 7.06Osc. strength : 7.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.3671 100a -1.5393 4.3
91a -7.6015 105a 0.1605 2.27
92a -7.5233 106a 0.1873 28.16
93a -7.2340 105a 0.1605 4.71
93a -7.2340 107a 0.4680 12.27
93a -7.2340 108a 0.5577 3.09
93a -7.2340 109a 0.6406 3.55
94a -7.1516 107a 0.4680 2.67
95a -7.1268 107a 0.4680 1.6
96a -7.0227 106a 0.1873 1.54

87 singlet∆E (eV): 7.07Osc. strength : 9.56E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.3671 99a -1.6193 8.86
87a -9.3671 100a -1.5393 74.36
88a -9.2867 99a -1.6193 2.95
88a -9.2867 100a -1.5393 5.97
92a -7.5233 106a 0.1873 1.94

88 singlet∆E (eV): 7.09Osc. strength : 8.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5233 105a 0.1605 2.04
93a -7.2340 105a 0.1605 1.1
93a -7.2340 107a 0.4680 4.49
94a -7.1516 108a 0.5577 3.17
94a -7.1516 110a 0.6925 1.84
95a -7.1268 104a -0.0521 3.6
95a -7.1268 107a 0.4680 10.18
95a -7.1268 108a 0.5577 16.51
95a -7.1268 109a 0.6406 5.69
95a -7.1268 110a 0.6925 23.97

89 singlet∆E (eV): 7.10Osc. strength : 2.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.5298 101a -0.6808 2.88
91a -7.6015 105a 0.1605 1.81
92a -7.5233 105a 0.1605 10.4
92a -7.5233 106a 0.1873 8.61
92a -7.5233 107a 0.4680 1.45
93a -7.2340 105a 0.1605 3.34
93a -7.2340 107a 0.4680 7.73
93a -7.2340 108a 0.5577 4.28
95a -7.1268 108a 0.5577 3.78
95a -7.1268 109a 0.6406 1.58

90 singlet∆E (eV): 7.12Osc. strength : 4.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.9691 98a -1.9833 2.81
90a -8.5298 101a -0.6808 3.57
91a -7.6015 102a -0.5067 1.13
91a -7.6015 105a 0.1605 1.24
91a -7.6015 106a 0.1873 1.65
92a -7.5233 105a 0.1605 3.4
92a -7.5233 106a 0.1873 2.78
92a -7.5233 107a 0.4680 1.16
93a -7.2340 106a 0.1873 1.16
93a -7.2340 107a 0.4680 10.43

91 singlet∆E (eV): 7.12Osc. strength : 3.20E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.9691 98a -1.9833 13.48
90a -8.5298 101a -0.6808 26.89
91a -7.6015 102a -0.5067 9.58
91a -7.6015 103a -0.3220 2.38
92a -7.5233 101a -0.6808 5.12
93a -7.2340 108a 0.5577 4.41
94a -7.1516 107a 0.4680 11.27
94a -7.1516 110a 0.6925 1.82
96a -7.0227 108a 0.5577 1.57

92 singlet∆E (eV): 7.14Osc. strength : 6.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.9691 98a -1.9833 70.48
90a -8.5298 101a -0.6808 2.77
91a -7.6015 102a -0.5067 1.12
91a -7.6015 106a 0.1873 6.86
93a -7.2340 108a 0.5577 1.54
93a -7.2340 109a 0.6406 1.89
96a -7.0227 113a 0.9168 2.01
96a -7.0227 114a 0.9772 1.29

93 singlet∆E (eV): 7.15Osc. strength : 1.12E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.9691 98a -1.9833 1.41
90a -8.5298 101a -0.6808 5.15
91a -7.6015 102a -0.5067 3.7
91a -7.6015 103a -0.3220 1.68
91a -7.6015 105a 0.1605 2.7
92a -7.5233 101a -0.6808 2.36
92a -7.5233 105a 0.1605 8.83
93a -7.2340 105a 0.1605 1.1
93a -7.2340 106a 0.1873 1.98
93a -7.2340 107a 0.4680 22.12

94 singlet∆E (eV): 7.17Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.1516 109a 0.6406 2.88
95a -7.1268 105a 0.1605 7.34
95a -7.1268 106a 0.1873 2.58
95a -7.1268 108a 0.5577 9
95a -7.1268 109a 0.6406 39.78
95a -7.1268 110a 0.6925 3.19
95a -7.1268 111a 0.8076 5.04
95a -7.1268 113a 0.9168 4.7
95a -7.1268 114a 0.9772 4.06
95a -7.1268 115a 1.0983 8.95

95 singlet∆E (eV): 7.18Osc. strength : 1.25E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.9691 98a -1.9833 1.75
90a -8.5298 101a -0.6808 1.9
91a -7.6015 102a -0.5067 3
92a -7.5233 101a -0.6808 1.66
92a -7.5233 104a -0.0521 2.54
92a -7.5233 106a 0.1873 1.68
92a -7.5233 109a 0.6406 1.16
93a -7.2340 107a 0.4680 11.28
93a -7.2340 108a 0.5577 15.97
93a -7.2340 109a 0.6406 3.41

96 singlet∆E (eV): 7.19Osc. strength : 3.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.9691 98a -1.9833 4.13
89a -8.7251 101a -0.6808 31.3
90a -8.5298 102a -0.5067 3.79
91a -7.6015 101a -0.6808 2.09
91a -7.6015 104a -0.0521 2.11
91a -7.6015 105a 0.1605 2.15
91a -7.6015 106a 0.1873 19.76
91a -7.6015 109a 0.6406 1.26
92a -7.5233 102a -0.5067 2.18
92a -7.5233 106a 0.1873 1.35

97 singlet∆E (eV): 7.21Osc. strength : 7.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.7251 101a -0.6808 14.52
91a -7.6015 106a 0.1873 3.68
92a -7.5233 106a 0.1873 2.39
92a -7.5233 107a 0.4680 5.55
92a -7.5233 108a 0.5577 1.4
93a -7.2340 106a 0.1873 1.65
93a -7.2340 108a 0.5577 4.82
93a -7.2340 114a 0.9772 3.99
95a -7.1268 108a 0.5577 1.15
96a -7.0227 108a 0.5577 1.17

98 singlet∆E (eV): 7.23Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5233 106a 0.1873 1.17
93a -7.2340 109a 0.6406 3.22
93a -7.2340 110a 0.6925 4.07
94a -7.1516 105a 0.1605 1.69
94a -7.1516 106a 0.1873 7.08
94a -7.1516 107a 0.4680 9.45
94a -7.1516 108a 0.5577 12.4
94a -7.1516 109a 0.6406 17.64
94a -7.1516 110a 0.6925 11.65
94a -7.1516 111a 0.8076 1.46

99 singlet∆E (eV): 7.24Osc. strength : 6.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.9691 101a -0.6808 1.01
89a -8.7251 101a -0.6808 30.51
90a -8.5298 102a -0.5067 5.01
91a -7.6015 104a -0.0521 1.57
91a -7.6015 106a 0.1873 3.17
91a -7.6015 107a 0.4680 1.39
92a -7.5233 102a -0.5067 1.04
92a -7.5233 107a 0.4680 6.98
93a -7.2340 107a 0.4680 2.19
93a -7.2340 108a 0.5577 4.24

100 singlet∆E (eV): 7.25Osc. strength : 2.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.7251 101a -0.6808 11.39
90a -8.5298 102a -0.5067 17.47
91a -7.6015 106a 0.1873 9
91a -7.6015 107a 0.4680 1.09
92a -7.5233 102a -0.5067 1.64
92a -7.5233 107a 0.4680 1.27
93a -7.2340 108a 0.5577 5.69
93a -7.2340 109a 0.6406 10.04
93a -7.2340 110a 0.6925 4.89
94a -7.1516 107a 0.4680 1.3

101 singlet∆E (eV): 7.27Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.5298 102a -0.5067 6.99
90a -8.5298 103a -0.3220 1.12
92a -7.5233 107a 0.4680 18.63
92a -7.5233 108a 0.5577 3.29
93a -7.2340 110a 0.6925 12.79
93a -7.2340 113a 0.9168 4.47
94a -7.1516 107a 0.4680 1.48
94a -7.1516 108a 0.5577 1.65
94a -7.1516 109a 0.6406 3.01
94a -7.1516 110a 0.6925 4.52

102 singlet∆E (eV): 7.28Osc. strength : 2.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.5298 102a -0.5067 2.5
92a -7.5233 107a 0.4680 10.34
93a -7.2340 110a 0.6925 1.78
94a -7.1516 108a 0.5577 2.38
94a -7.1516 113a 0.9168 1.75
95a -7.1268 108a 0.5577 28.18
95a -7.1268 110a 0.6925 13.52
95a -7.1268 112a 0.8151 3.19
95a -7.1268 113a 0.9168 16.05
95a -7.1268 115a 1.0983 1.26

103 singlet∆E (eV): 7.30Osc. strength : 5.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.7251 101a -0.6808 2.11
89a -8.7251 102a -0.5067 2.43
90a -8.5298 102a -0.5067 44
90a -8.5298 103a -0.3220 1.86
91a -7.6015 101a -0.6808 1.35
91a -7.6015 104a -0.0521 1.74
91a -7.6015 106a 0.1873 10.18
91a -7.6015 107a 0.4680 10.17
91a -7.6015 109a 0.6406 1.51
91a -7.6015 112a 0.8151 1.38

104 singlet∆E (eV): 7.30Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.2340 109a 0.6406 2.87
93a -7.2340 110a 0.6925 2.46
94a -7.1516 105a 0.1605 2.07
94a -7.1516 109a 0.6406 2.66
94a -7.1516 110a 0.6925 11.55
94a -7.1516 111a 0.8076 2.74
94a -7.1516 113a 0.9168 27.1
94a -7.1516 114a 0.9772 25.09
94a -7.1516 120a 1.6459 1.66
94a -7.1516 123a 1.8161 1.2

105 singlet∆E (eV): 7.35Osc. strength : 2.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.7251 102a -0.5067 1.75
90a -8.5298 102a -0.5067 2.95
91a -7.6015 105a 0.1605 2.55
91a -7.6015 106a 0.1873 2.45
91a -7.6015 107a 0.4680 11.42
91a -7.6015 108a 0.5577 4.49
92a -7.5233 105a 0.1605 1.11
92a -7.5233 106a 0.1873 1.39
92a -7.5233 107a 0.4680 2.74
92a -7.5233 108a 0.5577 6.55

106 singlet∆E (eV): 7.36Osc. strength : 3.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.7251 102a -0.5067 5.7
91a -7.6015 107a 0.4680 20.21
91a -7.6015 108a 0.5577 7.32
93a -7.2340 108a 0.5577 1.28
93a -7.2340 109a 0.6406 11.96
93a -7.2340 110a 0.6925 1.37
93a -7.2340 111a 0.8076 1.73
93a -7.2340 113a 0.9168 10.92
93a -7.2340 114a 0.9772 3.13
96a -7.0227 109a 0.6406 2.27

107 singlet∆E (eV): 7.37Osc. strength : 9.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.5298 103a -0.3220 4.03
92a -7.5233 107a 0.4680 2.46
92a -7.5233 108a 0.5577 3.58
93a -7.2340 110a 0.6925 5.48
93a -7.2340 113a 0.9168 2.19
94a -7.1516 108a 0.5577 1.85
94a -7.1516 113a 0.9168 3.7
95a -7.1268 106a 0.1873 1.09
95a -7.1268 107a 0.4680 1.44
95a -7.1268 108a 0.5577 9.61

108 singlet∆E (eV): 7.38Osc. strength : 7.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.7251 102a -0.5067 3.86
90a -8.5298 103a -0.3220 15.26
92a -7.5233 105a 0.1605 1.16
92a -7.5233 107a 0.4680 3.21
92a -7.5233 108a 0.5577 3.67
92a -7.5233 110a 0.6925 1.02
93a -7.2340 110a 0.6925 9.13
93a -7.2340 113a 0.9168 1.73
94a -7.1516 113a 0.9168 1.98
95a -7.1268 108a 0.5577 5.25

109 singlet∆E (eV): 7.38Osc. strength : 5.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.7251 102a -0.5067 3.44
90a -8.5298 103a -0.3220 3.33
91a -7.6015 107a 0.4680 2.78
93a -7.2340 109a 0.6406 2.25
94a -7.1516 107a 0.4680 3.74
94a -7.1516 108a 0.5577 3.15
94a -7.1516 109a 0.6406 20.49
94a -7.1516 110a 0.6925 17.39
94a -7.1516 111a 0.8076 2.69
94a -7.1516 112a 0.8151 2.69

110 singlet∆E (eV): 7.39Osc. strength : 1.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.4809 97a -2.2597 1.09
89a -8.7251 102a -0.5067 3.21
89a -8.7251 104a -0.0521 1.47
90a -8.5298 103a -0.3220 46.08
91a -7.6015 107a 0.4680 5.71
91a -7.6015 108a 0.5577 2.92
92a -7.5233 107a 0.4680 8.41
92a -7.5233 108a 0.5577 1.56
92a -7.5233 110a 0.6925 1.56
92a -7.5233 112a 0.8151 1.04

111 singlet∆E (eV): 7.42Osc. strength : 2.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.7963 101a -0.6808 1.13
89a -8.7251 102a -0.5067 13.39
91a -7.6015 107a 0.4680 3.64
92a -7.5233 108a 0.5577 19.49
92a -7.5233 109a 0.6406 6.96
92a -7.5233 111a 0.8076 1.26
93a -7.2340 110a 0.6925 2.97
93a -7.2340 113a 0.9168 3.19
93a -7.2340 114a 0.9772 6.4
94a -7.1516 109a 0.6406 1.78

112 singlet∆E (eV): 7.42Osc. strength : 9.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.4809 97a -2.2597 14.68
84a -10.4545 97a -2.2597 34.76
84a -10.4545 98a -1.9833 1.59
86a -9.7963 99a -1.6193 1.33
86a -9.7963 102a -0.5067 1.15
89a -8.7251 102a -0.5067 21.36
90a -8.5298 102a -0.5067 2.38
90a -8.5298 103a -0.3220 4.84
91a -7.6015 107a 0.4680 2.62

113 singlet∆E (eV): 7.43Osc. strength : 4.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.4809 97a -2.2597 8.8
84a -10.4545 97a -2.2597 18.69
84a -10.4545 98a -1.9833 1.37
89a -8.7251 102a -0.5067 23.64
90a -8.5298 102a -0.5067 3.26
90a -8.5298 103a -0.3220 2.25
91a -7.6015 106a 0.1873 1.04
91a -7.6015 107a 0.4680 8.95
91a -7.6015 109a 0.6406 1.36
92a -7.5233 108a 0.5577 9.83

114 singlet∆E (eV): 7.46Osc. strength : 1.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.4545 97a -2.2597 6.29
86a -9.7963 99a -1.6193 1.35
89a -8.7251 102a -0.5067 4.85
89a -8.7251 103a -0.3220 1.11
90a -8.5298 103a -0.3220 3.5
91a -7.6015 104a -0.0521 2.53
91a -7.6015 105a 0.1605 1.11
91a -7.6015 106a 0.1873 3.57
91a -7.6015 107a 0.4680 1.35
91a -7.6015 108a 0.5577 23.98

115 singlet∆E (eV): 7.47Osc. strength : 6.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.4809 97a -2.2597 3.46
86a -9.7963 99a -1.6193 42.03
86a -9.7963 100a -1.5393 4.49
86a -9.7963 101a -0.6808 30.47
86a -9.7963 102a -0.5067 4.28
87a -9.3671 101a -0.6808 1.45
88a -9.2867 101a -0.6808 1.27
90a -8.5298 102a -0.5067 1.86
90a -8.5298 103a -0.3220 1.29

116 singlet∆E (eV): 7.48Osc. strength : 9.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.7963 99a -1.6193 20.91
86a -9.7963 101a -0.6808 16.29
87a -9.3671 101a -0.6808 1.52
88a -9.2867 101a -0.6808 1.01
89a -8.7251 103a -0.3220 1.36
91a -7.6015 107a 0.4680 2.4
91a -7.6015 108a 0.5577 13.37
91a -7.6015 109a 0.6406 1.71
92a -7.5233 108a 0.5577 2.95
92a -7.5233 109a 0.6406 2.09

117 singlet∆E (eV): 7.49Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.7963 99a -1.6193 9.66
86a -9.7963 101a -0.6808 15.57
91a -7.6015 106a 0.1873 1.4
91a -7.6015 107a 0.4680 1.77
91a -7.6015 108a 0.5577 7.11
91a -7.6015 109a 0.6406 2.18
92a -7.5233 108a 0.5577 3.72
92a -7.5233 110a 0.6925 1.45
93a -7.2340 109a 0.6406 4.89
93a -7.2340 111a 0.8076 3.96

118 singlet∆E (eV): 7.49Osc. strength : 4.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.4809 97a -2.2597 12.33
84a -10.4545 97a -2.2597 1.52
86a -9.7963 99a -1.6193 4.67
86a -9.7963 101a -0.6808 11.47
92a -7.5233 109a 0.6406 2.86
92a -7.5233 110a 0.6925 1.04
93a -7.2340 110a 0.6925 2.57
93a -7.2340 111a 0.8076 15.2
93a -7.2340 112a 0.8151 4.93
93a -7.2340 113a 0.9168 1.77

119 singlet∆E (eV): 7.50Osc. strength : 6.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7820 97a -2.2597 1.03
83a -10.4809 97a -2.2597 39.64
83a -10.4809 98a -1.9833 6.11
84a -10.4545 97a -2.2597 17.08
84a -10.4545 98a -1.9833 3.57
86a -9.7963 99a -1.6193 6.1
89a -8.7251 103a -0.3220 3.77
93a -7.2340 110a 0.6925 1.05
93a -7.2340 111a 0.8076 1.76
93a -7.2340 112a 0.8151 2.84

120 singlet∆E (eV): 7.51Osc. strength : 3.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.4809 97a -2.2597 1.15
89a -8.7251 103a -0.3220 1.81
91a -7.6015 108a 0.5577 4.5
91a -7.6015 109a 0.6406 1.38
92a -7.5233 108a 0.5577 6.09
92a -7.5233 109a 0.6406 3.53
92a -7.5233 110a 0.6925 19.32
92a -7.5233 112a 0.8151 2.71
93a -7.2340 113a 0.9168 3.35
93a -7.2340 114a 0.9772 13.79

121 singlet∆E (eV): 7.53Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.4545 97a -2.2597 2.29
84a -10.4545 98a -1.9833 1.05
89a -8.7251 102a -0.5067 2.11
89a -8.7251 103a -0.3220 55.27
90a -8.5298 104a -0.0521 9.96
90a -8.5298 105a 0.1605 1.12
90a -8.5298 106a 0.1873 1.38
92a -7.5233 109a 0.6406 5.33
93a -7.2340 113a 0.9168 1.87
93a -7.2340 114a 0.9772 1.13

122 singlet∆E (eV): 7.53Osc. strength : 8.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.7251 103a -0.3220 4.83
90a -8.5298 104a -0.0521 1.76
91a -7.6015 108a 0.5577 1.37
92a -7.5233 107a 0.4680 2.53
92a -7.5233 109a 0.6406 18.18
92a -7.5233 110a 0.6925 3.4
92a -7.5233 111a 0.8076 2.15
92a -7.5233 114a 0.9772 2.65
93a -7.2340 108a 0.5577 1.17
93a -7.2340 109a 0.6406 1.78

123 singlet∆E (eV): 7.56Osc. strength : 3.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.1516 109a 0.6406 2.09
94a -7.1516 111a 0.8076 1.81
94a -7.1516 112a 0.8151 2.68
95a -7.1268 107a 0.4680 1.07
95a -7.1268 108a 0.5577 1.02
95a -7.1268 109a 0.6406 12.35
95a -7.1268 110a 0.6925 3
95a -7.1268 111a 0.8076 34.64
95a -7.1268 112a 0.8151 18.11
95a -7.1268 113a 0.9168 1.62

124 singlet∆E (eV): 7.57Osc. strength : 9.61E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.6015 107a 0.4680 1.18
91a -7.6015 108a 0.5577 3.05
91a -7.6015 109a 0.6406 21.64
91a -7.6015 110a 0.6925 8.9
91a -7.6015 111a 0.8076 2.14
91a -7.6015 112a 0.8151 1.88
92a -7.5233 108a 0.5577 2.02
92a -7.5233 109a 0.6406 3.79
93a -7.2340 108a 0.5577 1.7
93a -7.2340 111a 0.8076 6.15

125 singlet∆E (eV): 7.57Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.6015 108a 0.5577 3.29
91a -7.6015 109a 0.6406 3.25
91a -7.6015 110a 0.6925 2.9
92a -7.5233 109a 0.6406 11.53
94a -7.1516 109a 0.6406 2.29
94a -7.1516 110a 0.6925 2.11
94a -7.1516 111a 0.8076 6.48
94a -7.1516 112a 0.8151 5.82
94a -7.1516 113a 0.9168 11.5
94a -7.1516 114a 0.9772 14

126 singlet∆E (eV): 7.58Osc. strength : 9.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.6015 108a 0.5577 4.16
91a -7.6015 109a 0.6406 12.36
91a -7.6015 110a 0.6925 3.71
91a -7.6015 111a 0.8076 1.43
91a -7.6015 114a 0.9772 1.05
92a -7.5233 110a 0.6925 3.51
92a -7.5233 112a 0.8151 1.65
93a -7.2340 109a 0.6406 1.08
93a -7.2340 110a 0.6925 1.68
93a -7.2340 111a 0.8076 12.84

127 singlet∆E (eV): 7.59Osc. strength : 9.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.9691 99a -1.6193 4.6
86a -9.7963 99a -1.6193 3.18
86a -9.7963 100a -1.5393 48
86a -9.7963 101a -0.6808 4.37
86a -9.7963 102a -0.5067 7.7
92a -7.5233 109a 0.6406 1.35
92a -7.5233 110a 0.6925 2.1
93a -7.2340 113a 0.9168 2.47
94a -7.1516 112a 0.8151 1.46
95a -7.1268 111a 0.8076 2.37

128 singlet∆E (eV): 7.60Osc. strength : 5.03E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.7963 100a -1.5393 5.48
86a -9.7963 102a -0.5067 1.11
94a -7.1516 109a 0.6406 4.14
94a -7.1516 110a 0.6925 4.64
94a -7.1516 111a 0.8076 16.01
94a -7.1516 112a 0.8151 36.49
94a -7.1516 113a 0.9168 8.66
94a -7.1516 114a 0.9772 1.52
95a -7.1268 111a 0.8076 4.35
95a -7.1268 112a 0.8151 1.43

129 singlet∆E (eV): 7.60Osc. strength : 2.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.7963 100a -1.5393 3.29
94a -7.1516 111a 0.8076 3.82
94a -7.1516 113a 0.9168 1.79
94a -7.1516 114a 0.9772 9.75
95a -7.1268 109a 0.6406 5.13
95a -7.1268 110a 0.6925 1.23
95a -7.1268 111a 0.8076 12.2
95a -7.1268 112a 0.8151 6.21
95a -7.1268 114a 0.9772 35.97
95a -7.1268 115a 1.0983 3.37

130 singlet∆E (eV): 7.61Osc. strength : 4.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.9691 99a -1.6193 3
86a -9.7963 100a -1.5393 3.25
91a -7.6015 108a 0.5577 1.17
91a -7.6015 109a 0.6406 1.68
92a -7.5233 108a 0.5577 5.18
92a -7.5233 109a 0.6406 4.97
92a -7.5233 110a 0.6925 15.72
92a -7.5233 112a 0.8151 1.8
93a -7.2340 110a 0.6925 1.47
93a -7.2340 111a 0.8076 3.94

131 singlet∆E (eV): 7.62Osc. strength : 3.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.9691 99a -1.6193 2.66
91a -7.6015 109a 0.6406 1.44
91a -7.6015 110a 0.6925 1.05
92a -7.5233 107a 0.4680 1.48
92a -7.5233 110a 0.6925 3.28
93a -7.2340 108a 0.5577 1.76
93a -7.2340 113a 0.9168 8.65
93a -7.2340 114a 0.9772 11.51
94a -7.1516 112a 0.8151 1.19
94a -7.1516 114a 0.9772 1.34

132 singlet∆E (eV): 7.63Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.4809 98a -1.9833 3.24
84a -10.4545 98a -1.9833 1.73
85a -9.9691 99a -1.6193 67.65
85a -9.9691 102a -0.5067 3.47
86a -9.7963 100a -1.5393 7.01
86a -9.7963 102a -0.5067 2.01
89a -8.7251 102a -0.5067 1.24
96a -7.0227 116a 1.1823 1.02

133 singlet∆E (eV): 7.63Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.1516 114a 0.9772 1.84
94a -7.1516 115a 1.0983 3.56
95a -7.1268 110a 0.6925 11.04
95a -7.1268 111a 0.8076 1.04
95a -7.1268 114a 0.9772 7.61
95a -7.1268 115a 1.0983 38.26
95a -7.1268 116a 1.1823 4.11
95a -7.1268 117a 1.3657 2.85
95a -7.1268 118a 1.4436 2.56
95a -7.1268 119a 1.5344 1.13

134 singlet∆E (eV): 7.65Osc. strength : 4.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.4545 98a -1.9833 3.91
90a -8.5298 104a -0.0521 1.02
91a -7.6015 108a 0.5577 1.5
91a -7.6015 109a 0.6406 7.32
92a -7.5233 107a 0.4680 1.33
92a -7.5233 109a 0.6406 6.41
92a -7.5233 110a 0.6925 11.33
92a -7.5233 112a 0.8151 2.91
93a -7.2340 108a 0.5577 1.19
93a -7.2340 109a 0.6406 2.31

135 singlet∆E (eV): 7.67Osc. strength : 9.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7820 97a -2.2597 2.14
83a -10.4809 97a -2.2597 2.12
83a -10.4809 98a -1.9833 8.82
84a -10.4545 97a -2.2597 4.53
84a -10.4545 98a -1.9833 42.49
84a -10.4545 99a -1.6193 1.32
84a -10.4545 100a -1.5393 2.16
85a -9.9691 99a -1.6193 4.36
85a -9.9691 100a -1.5393 3.14
85a -9.9691 102a -0.5067 1.81

136 singlet∆E (eV): 7.68Osc. strength : 7.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7820 97a -2.2597 9.71
83a -10.4809 98a -1.9833 19.5
83a -10.4809 99a -1.6193 1.33
84a -10.4545 98a -1.9833 6.04
85a -9.9691 99a -1.6193 1.64
85a -9.9691 100a -1.5393 4.02
85a -9.9691 101a -0.6808 9.54
86a -9.7963 102a -0.5067 2.39
87a -9.3671 101a -0.6808 1.1
91a -7.6015 109a 0.6406 1.28

137 singlet∆E (eV): 7.68Osc. strength : 4.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.4809 98a -1.9833 12.84
84a -10.4545 98a -1.9833 1.33
85a -9.9691 100a -1.5393 2.01
86a -9.7963 102a -0.5067 1.15
90a -8.5298 104a -0.0521 1.95
91a -7.6015 107a 0.4680 3.31
91a -7.6015 108a 0.5577 4.85
91a -7.6015 109a 0.6406 12.63
91a -7.6015 110a 0.6925 40.78
91a -7.6015 112a 0.8151 6.15

138 singlet∆E (eV): 7.69Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.4809 98a -1.9833 7.46
85a -9.9691 100a -1.5393 1.14
85a -9.9691 101a -0.6808 6.56
86a -9.7963 100a -1.5393 1.49
86a -9.7963 102a -0.5067 4.14
91a -7.6015 109a 0.6406 1.47
91a -7.6015 110a 0.6925 3.14
92a -7.5233 113a 0.9168 1.54
92a -7.5233 114a 0.9772 1.97
93a -7.2340 111a 0.8076 1.74

139 singlet∆E (eV): 7.70Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7820 97a -2.2597 3.02
83a -10.4809 98a -1.9833 9.71
84a -10.4545 98a -1.9833 13.06
85a -9.9691 100a -1.5393 1.18
85a -9.9691 101a -0.6808 14.7
86a -9.7963 99a -1.6193 1.34
86a -9.7963 100a -1.5393 6.14
86a -9.7963 102a -0.5067 15.37
86a -9.7963 103a -0.3220 1.05
87a -9.3671 102a -0.5067 1.17

140 singlet∆E (eV): 7.71Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7820 97a -2.2597 3.26
83a -10.4809 98a -1.9833 6.2
85a -9.9691 100a -1.5393 1.06
85a -9.9691 101a -0.6808 23.35
87a -9.3671 101a -0.6808 1.51
88a -9.2867 101a -0.6808 2.53
92a -7.5233 110a 0.6925 2.01
92a -7.5233 114a 0.9772 1.39
94a -7.1516 115a 1.0983 6.34
95a -7.1268 115a 1.0983 2.26

141 singlet∆E (eV): 7.72Osc. strength : 7.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.4545 98a -1.9833 1.17
85a -9.9691 101a -0.6808 10.72
86a -9.7963 99a -1.6193 1.19
86a -9.7963 100a -1.5393 3.22
86a -9.7963 102a -0.5067 9.58
87a -9.3671 102a -0.5067 1.12
88a -9.2867 101a -0.6808 1.93
88a -9.2867 102a -0.5067 1.04
92a -7.5233 113a 0.9168 1.2
93a -7.2340 115a 1.0983 1.34

142 singlet∆E (eV): 7.73Osc. strength : 2.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.9691 101a -0.6808 10.1
86a -9.7963 99a -1.6193 1.41
86a -9.7963 100a -1.5393 6.47
86a -9.7963 102a -0.5067 12.46
87a -9.3671 102a -0.5067 1.27
92a -7.5233 114a 0.9772 1.39
93a -7.2340 112a 0.8151 1.37
93a -7.2340 114a 0.9772 1.54
93a -7.2340 116a 1.1823 3.55
94a -7.1516 114a 0.9772 1.2

143 singlet∆E (eV): 7.75Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7820 97a -2.2597 1.81
83a -10.4809 98a -1.9833 4.22
93a -7.2340 115a 1.0983 3.01
94a -7.1516 108a 0.5577 5.23
94a -7.1516 116a 1.1823 53.1
94a -7.1516 123a 1.8161 1.26
95a -7.1268 116a 1.1823 7.29
96a -7.0227 118a 1.4436 2.65

144 singlet∆E (eV): 7.76Osc. strength : 2.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7820 97a -2.2597 23.55
84a -10.4545 98a -1.9833 2.96
85a -9.9691 100a -1.5393 14.85
85a -9.9691 102a -0.5067 2.06
87a -9.3671 101a -0.6808 1.59
89a -8.7251 103a -0.3220 1.48
90a -8.5298 104a -0.0521 7.66
91a -7.6015 110a 0.6925 1.06
92a -7.5233 113a 0.9168 1.24
92a -7.5233 114a 0.9772 4.52

145 singlet∆E (eV): 7.76Osc. strength : 2.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7820 97a -2.2597 5.34
83a -10.4809 98a -1.9833 1.56
85a -9.9691 100a -1.5393 14.08
85a -9.9691 102a -0.5067 1.06
89a -8.7251 103a -0.3220 2.66
90a -8.5298 104a -0.0521 18.52
90a -8.5298 106a 0.1873 1.48
91a -7.6015 110a 0.6925 2.76
92a -7.5233 107a 0.4680 1.25
92a -7.5233 109a 0.6406 1.33

146 singlet∆E (eV): 7.76Osc. strength : 9.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7820 97a -2.2597 3.05
83a -10.4809 98a -1.9833 1.27
85a -9.9691 100a -1.5393 15.38
85a -9.9691 102a -0.5067 1.29
89a -8.7251 103a -0.3220 1.17
90a -8.5298 104a -0.0521 2.78
92a -7.5233 108a 0.5577 1.63
92a -7.5233 110a 0.6925 1.72
92a -7.5233 113a 0.9168 3.04
92a -7.5233 116a 1.1823 3.88

147 singlet∆E (eV): 7.77Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.9691 99a -1.6193 2.37
85a -9.9691 100a -1.5393 17.9
85a -9.9691 101a -0.6808 2.33
85a -9.9691 102a -0.5067 4.15
88a -9.2867 101a -0.6808 1.16
89a -8.7251 103a -0.3220 1.34
90a -8.5298 104a -0.0521 7.98
92a -7.5233 107a 0.4680 1.34
92a -7.5233 109a 0.6406 1.18
92a -7.5233 111a 0.8076 5.18

148 singlet∆E (eV): 7.79Osc. strength : 2.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7820 97a -2.2597 12.34
83a -10.4809 98a -1.9833 1.41
84a -10.4545 98a -1.9833 2.08
85a -9.9691 100a -1.5393 2.51
88a -9.2867 101a -0.6808 1.7
89a -8.7251 103a -0.3220 2.14
90a -8.5298 104a -0.0521 10.64
92a -7.5233 115a 1.0983 1.31
93a -7.2340 115a 1.0983 1.9
93a -7.2340 116a 1.1823 1.49

149 singlet∆E (eV): 7.80Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7820 97a -2.2597 14.83
83a -10.4809 97a -2.2597 1.02
83a -10.4809 98a -1.9833 2.67
84a -10.4545 98a -1.9833 2.76
85a -9.9691 100a -1.5393 3.14
85a -9.9691 101a -0.6808 1.69
89a -8.7251 103a -0.3220 2.06
90a -8.5298 104a -0.0521 10.44
92a -7.5233 114a 0.9772 1.23
93a -7.2340 116a 1.1823 3.24

150 singlet∆E (eV): 7.80Osc. strength : 6.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7820 97a -2.2597 2.67
83a -10.4809 99a -1.6193 1.74
85a -9.9691 101a -0.6808 4.18
86a -9.7963 101a -0.6808 4.4
87a -9.3671 101a -0.6808 16.49
88a -9.2867 101a -0.6808 15
90a -8.5298 104a -0.0521 1.19
92a -7.5233 112a 0.8151 1.04
92a -7.5233 113a 0.9168 3.33
92a -7.5233 115a 1.0983 3.24

151 singlet∆E (eV): 7.81Osc. strength : 3.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.9691 100a -1.5393 1.34
85a -9.9691 101a -0.6808 5.51
86a -9.7963 101a -0.6808 5.05
87a -9.3671 101a -0.6808 21.31
88a -9.2867 101a -0.6808 14.49
90a -8.5298 104a -0.0521 1.65
92a -7.5233 110a 0.6925 1.05
92a -7.5233 112a 0.8151 1.52
92a -7.5233 113a 0.9168 1.17
92a -7.5233 115a 1.0983 4

152 singlet∆E (eV): 7.82Osc. strength : 2.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.1516 115a 1.0983 1.14
94a -7.1516 116a 1.1823 6.72
95a -7.1268 111a 0.8076 2.16
95a -7.1268 115a 1.0983 11.98
95a -7.1268 116a 1.1823 48.08
95a -7.1268 117a 1.3657 4.98
95a -7.1268 119a 1.5344 2.54
95a -7.1268 120a 1.6459 8.01
95a -7.1268 121a 1.6558 2.14

153 singlet∆E (eV): 7.84Osc. strength : 1.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.3671 101a -0.6808 1.99
88a -9.2867 101a -0.6808 2.87
92a -7.5233 110a 0.6925 7.56
92a -7.5233 111a 0.8076 1.95
92a -7.5233 112a 0.8151 34.53
92a -7.5233 113a 0.9168 14.9
92a -7.5233 114a 0.9772 4.54
93a -7.2340 115a 1.0983 7.68
93a -7.2340 116a 1.1823 3.26
96a -7.0227 121a 1.6558 2.58

154 singlet∆E (eV): 7.85Osc. strength : 4.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7820 97a -2.2597 2.54
84a -10.4545 100a -1.5393 2.11
87a -9.3671 101a -0.6808 2.13
88a -9.2867 101a -0.6808 1
91a -7.6015 113a 0.9168 14.43
91a -7.6015 114a 0.9772 2.74
91a -7.6015 115a 1.0983 1.13
92a -7.5233 110a 0.6925 1.44
92a -7.5233 111a 0.8076 4.7
92a -7.5233 112a 0.8151 5.52

155 singlet∆E (eV): 7.86Osc. strength : 2.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.7251 104a -0.0521 1.32
91a -7.6015 111a 0.8076 1.61
91a -7.6015 113a 0.9168 3.3
92a -7.5233 109a 0.6406 4.38
92a -7.5233 110a 0.6925 1.08
92a -7.5233 111a 0.8076 53.98
92a -7.5233 112a 0.8151 4.07
92a -7.5233 114a 0.9772 3.27
93a -7.2340 111a 0.8076 1.44
94a -7.1516 118a 1.4436 1.33

156 singlet∆E (eV): 7.87Osc. strength : 6.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.4809 99a -1.6193 2.51
87a -9.3671 101a -0.6808 2.54
88a -9.2867 101a -0.6808 9.64
91a -7.6015 109a 0.6406 1.24
91a -7.6015 111a 0.8076 2.03
91a -7.6015 113a 0.9168 20.71
91a -7.6015 114a 0.9772 6.88
92a -7.5233 111a 0.8076 3.12
92a -7.5233 112a 0.8151 2.01
92a -7.5233 113a 0.9168 1.35

157 singlet∆E (eV): 7.87Osc. strength : 3.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7820 98a -1.9833 1.57
83a -10.4809 99a -1.6193 4.72
84a -10.4545 100a -1.5393 1.6
87a -9.3671 101a -0.6808 6.46
87a -9.3671 102a -0.5067 1.54
88a -9.2867 101a -0.6808 11.04
89a -8.7251 104a -0.0521 2.17
91a -7.6015 111a 0.8076 2.32
91a -7.6015 113a 0.9168 9.56
91a -7.6015 114a 0.9772 3.3

158 singlet∆E (eV): 7.88Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.3671 101a -0.6808 6.57
88a -9.2867 101a -0.6808 9
91a -7.6015 113a 0.9168 1.24
92a -7.5233 111a 0.8076 2.05
92a -7.5233 112a 0.8151 1.9
93a -7.2340 117a 1.3657 1.17
94a -7.1516 112a 0.8151 1.59
94a -7.1516 113a 0.9168 5.19
94a -7.1516 115a 1.0983 1.47
94a -7.1516 116a 1.1823 1.01

159 singlet∆E (eV): 7.89Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.4809 99a -1.6193 4.3
84a -10.4545 100a -1.5393 1.06
85a -9.9691 100a -1.5393 4.3
85a -9.9691 102a -0.5067 16.7
85a -9.9691 103a -0.3220 1.19
87a -9.3671 101a -0.6808 11.33
88a -9.2867 101a -0.6808 10.75
91a -7.6015 112a 0.8151 1.15
91a -7.6015 113a 0.9168 1.41
92a -7.5233 111a 0.8076 1.28

160 singlet∆E (eV): 7.90Osc. strength : 9.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.4545 99a -1.6193 1.7
84a -10.4545 100a -1.5393 1.22
85a -9.9691 102a -0.5067 1.23
87a -9.3671 101a -0.6808 1.45
87a -9.3671 102a -0.5067 2.77
89a -8.7251 103a -0.3220 2
89a -8.7251 104a -0.0521 13.93
90a -8.5298 103a -0.3220 1.02
90a -8.5298 104a -0.0521 2.68
90a -8.5298 105a 0.1605 1.04

161 singlet∆E (eV): 7.91Osc. strength : 6.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.9691 99a -1.6193 2.92
85a -9.9691 100a -1.5393 5.88
85a -9.9691 101a -0.6808 1.86
85a -9.9691 102a -0.5067 41.93
85a -9.9691 103a -0.3220 3.23
86a -9.7963 102a -0.5067 1.72
87a -9.3671 101a -0.6808 1.97
87a -9.3671 102a -0.5067 2.41
88a -9.2867 101a -0.6808 2.11
88a -9.2867 102a -0.5067 1.13

162 singlet∆E (eV): 7.92Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.7251 104a -0.0521 4.03
90a -8.5298 106a 0.1873 3.06
91a -7.6015 112a 0.8151 3.09
91a -7.6015 114a 0.9772 1.7
92a -7.5233 115a 1.0983 3.52
94a -7.1516 115a 1.0983 14.73
94a -7.1516 117a 1.3657 5.56
94a -7.1516 118a 1.4436 15.28
94a -7.1516 121a 1.6558 6.13
94a -7.1516 122a 1.7661 3.07

163 singlet∆E (eV): 7.92Osc. strength : 2.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.7251 104a -0.0521 3.4
91a -7.6015 107a 0.4680 5.25
91a -7.6015 110a 0.6925 7.88
91a -7.6015 112a 0.8151 35.13
91a -7.6015 113a 0.9168 3.21
91a -7.6015 115a 1.0983 10.96
91a -7.6015 116a 1.1823 3.58
91a -7.6015 119a 1.5344 1.23
93a -7.2340 115a 1.0983 1.31
94a -7.1516 115a 1.0983 1.71

164 singlet∆E (eV): 7.92Osc. strength : 5.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.1516 116a 1.1823 2.04
94a -7.1516 117a 1.3657 1.26
94a -7.1516 118a 1.4436 4.7
94a -7.1516 120a 1.6459 2.01
95a -7.1268 113a 0.9168 3.58
95a -7.1268 115a 1.0983 5.76
95a -7.1268 116a 1.1823 17.27
95a -7.1268 117a 1.3657 1.48
95a -7.1268 118a 1.4436 10.68
95a -7.1268 119a 1.5344 5.49

165 singlet∆E (eV): 7.93Osc. strength : 6.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7820 98a -1.9833 19.63
83a -10.4809 99a -1.6193 8.93
84a -10.4545 99a -1.6193 3.28
87a -9.3671 101a -0.6808 1.42
89a -8.7251 104a -0.0521 1.15
91a -7.6015 113a 0.9168 1.9
92a -7.5233 113a 0.9168 1.24
92a -7.5233 115a 1.0983 1.04
92a -7.5233 116a 1.1823 3.43
93a -7.2340 118a 1.4436 3.37

166 singlet∆E (eV): 7.93Osc. strength : 2.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7820 98a -1.9833 4.78
83a -10.4809 99a -1.6193 1.05
84a -10.4545 99a -1.6193 4.49
84a -10.4545 100a -1.5393 7.09
89a -8.7251 104a -0.0521 8.23
90a -8.5298 106a 0.1873 1.67
91a -7.6015 112a 0.8151 2.45
91a -7.6015 113a 0.9168 1
91a -7.6015 115a 1.0983 1.11
92a -7.5233 112a 0.8151 3

167 singlet∆E (eV): 7.94Osc. strength : 4.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7820 98a -1.9833 1.79
85a -9.9691 102a -0.5067 1.1
87a -9.3671 101a -0.6808 1.12
87a -9.3671 102a -0.5067 6.67
89a -8.7251 104a -0.0521 4.89
89a -8.7251 106a 0.1873 1.01
90a -8.5298 105a 0.1605 2.99
91a -7.6015 110a 0.6925 1.21
91a -7.6015 111a 0.8076 14.9
91a -7.6015 112a 0.8151 7.47

168 singlet∆E (eV): 7.96Osc. strength : 6.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7820 98a -1.9833 12.53
84a -10.4545 99a -1.6193 3.12
84a -10.4545 100a -1.5393 3.36
89a -8.7251 104a -0.0521 6.53
91a -7.6015 112a 0.8151 2.69
91a -7.6015 113a 0.9168 3.32
92a -7.5233 115a 1.0983 2.51
92a -7.5233 116a 1.1823 9.61
92a -7.5233 117a 1.3657 1.23
93a -7.2340 116a 1.1823 1.56

169 singlet∆E (eV): 7.96Osc. strength : 4.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.7251 104a -0.0521 4.41
91a -7.6015 109a 0.6406 3.86
91a -7.6015 111a 0.8076 46.68
91a -7.6015 113a 0.9168 9.51
91a -7.6015 114a 0.9772 1.6
92a -7.5233 111a 0.8076 1.26
92a -7.5233 113a 0.9168 2.27
92a -7.5233 114a 0.9772 1.61
92a -7.5233 115a 1.0983 11.85
94a -7.1516 118a 1.4436 1.2

170 singlet∆E (eV): 7.97Osc. strength : 5.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.9691 102a -0.5067 3.41
86a -9.7963 102a -0.5067 2.63
87a -9.3671 102a -0.5067 20.96
88a -9.2867 102a -0.5067 8.59
90a -8.5298 105a 0.1605 1.45
91a -7.6015 111a 0.8076 3.12
91a -7.6015 113a 0.9168 2.09
91a -7.6015 114a 0.9772 2.14
92a -7.5233 112a 0.8151 1.6
92a -7.5233 114a 0.9772 1.82

171 singlet∆E (eV): 7.98Osc. strength : 6.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7820 98a -1.9833 6.52
83a -10.4809 99a -1.6193 1.6
89a -8.7251 104a -0.0521 8.9
89a -8.7251 106a 0.1873 3.11
90a -8.5298 105a 0.1605 4.37
90a -8.5298 106a 0.1873 9.61
91a -7.6015 111a 0.8076 10.21
91a -7.6015 114a 0.9772 1.05
92a -7.5233 112a 0.8151 2.61
92a -7.5233 114a 0.9772 1.27

172 singlet∆E (eV): 7.99Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7820 98a -1.9833 4.14
85a -9.9691 102a -0.5067 2.38
86a -9.7963 102a -0.5067 1.53
87a -9.3671 102a -0.5067 8.47
88a -9.2867 102a -0.5067 9.19
89a -8.7251 104a -0.0521 1.2
89a -8.7251 106a 0.1873 1.89
90a -8.5298 105a 0.1605 3.47
90a -8.5298 106a 0.1873 14.29
91a -7.6015 111a 0.8076 1.13

173 singlet∆E (eV): 8.00Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7820 98a -1.9833 8.38
87a -9.3671 102a -0.5067 1.26
89a -8.7251 106a 0.1873 1.11
90a -8.5298 105a 0.1605 1.89
90a -8.5298 106a 0.1873 6.2
91a -7.6015 111a 0.8076 1.8
91a -7.6015 114a 0.9772 1.79
92a -7.5233 112a 0.8151 1.32
92a -7.5233 113a 0.9168 1.79
92a -7.5233 116a 1.1823 2.92

174 singlet∆E (eV): 8.01Osc. strength : 8.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7820 98a -1.9833 5.27
86a -9.7963 102a -0.5067 1.78
87a -9.3671 102a -0.5067 6.53
88a -9.2867 102a -0.5067 12.51
89a -8.7251 103a -0.3220 1.26
89a -8.7251 106a 0.1873 1.26
90a -8.5298 105a 0.1605 6.19
90a -8.5298 106a 0.1873 10.57
91a -7.6015 113a 0.9168 4.62
91a -7.6015 114a 0.9772 22.21

175 singlet∆E (eV): 8.03Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.4809 99a -1.6193 1.36
87a -9.3671 102a -0.5067 1.17
88a -9.2867 102a -0.5067 8.38
88a -9.2867 103a -0.3220 5.63
90a -8.5298 106a 0.1873 1.86
91a -7.6015 113a 0.9168 3.19
91a -7.6015 114a 0.9772 7.92
91a -7.6015 116a 1.1823 19.63
91a -7.6015 119a 1.5344 1.26
92a -7.5233 114a 0.9772 1.82

176 singlet∆E (eV): 8.03Osc. strength : 3.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7820 98a -1.9833 6.2
83a -10.4809 99a -1.6193 1.74
84a -10.4545 99a -1.6193 2.74
84a -10.4545 100a -1.5393 2.33
88a -9.2867 102a -0.5067 3.42
88a -9.2867 103a -0.3220 3.43
89a -8.7251 104a -0.0521 2.28
90a -8.5298 105a 0.1605 6.24
91a -7.6015 112a 0.8151 1.09
91a -7.6015 114a 0.9772 1.3

177 singlet∆E (eV): 8.04Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7820 98a -1.9833 3.4
83a -10.4809 99a -1.6193 3.36
87a -9.3671 102a -0.5067 2.84
88a -9.2867 103a -0.3220 2.71
89a -8.7251 104a -0.0521 5.57
90a -8.5298 105a 0.1605 6.8
91a -7.6015 116a 1.1823 4.44
92a -7.5233 114a 0.9772 1.02
92a -7.5233 116a 1.1823 1.96
92a -7.5233 117a 1.3657 1.35

178 singlet∆E (eV): 8.04Osc. strength : 8.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.4809 99a -1.6193 1.09
90a -8.5298 105a 0.1605 5.43
90a -8.5298 106a 0.1873 1.53
91a -7.6015 110a 0.6925 3.36
91a -7.6015 111a 0.8076 1.45
91a -7.6015 112a 0.8151 11.28
91a -7.6015 114a 0.9772 5.73
91a -7.6015 115a 1.0983 44.84
92a -7.5233 115a 1.0983 4.39
92a -7.5233 116a 1.1823 1.17

179 singlet∆E (eV): 8.05Osc. strength : 8.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.4809 99a -1.6193 1.71
84a -10.4545 99a -1.6193 2.88
87a -9.3671 102a -0.5067 3.21
88a -9.2867 102a -0.5067 1.67
88a -9.2867 103a -0.3220 5.09
89a -8.7251 104a -0.0521 7.51
89a -8.7251 106a 0.1873 1.8
90a -8.5298 105a 0.1605 18.43
90a -8.5298 106a 0.1873 1.15
91a -7.6015 112a 0.8151 1.73

180 singlet∆E (eV): 8.06Osc. strength : 2.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.3671 102a -0.5067 9.13
88a -9.2867 101a -0.6808 1.01
88a -9.2867 102a -0.5067 3.19
88a -9.2867 103a -0.3220 14.23
90a -8.5298 105a 0.1605 1.79
91a -7.6015 112a 0.8151 1.17
91a -7.6015 116a 1.1823 5.93
92a -7.5233 116a 1.1823 4.93
93a -7.2340 118a 1.4436 1.16
94a -7.1516 117a 1.3657 17.58

181 singlet∆E (eV): 8.06Osc. strength : 4.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7820 98a -1.9833 2.51
83a -10.4809 99a -1.6193 3.9
87a -9.3671 102a -0.5067 2.41
88a -9.2867 102a -0.5067 2.83
88a -9.2867 103a -0.3220 6.41
89a -8.7251 104a -0.0521 1.74
90a -8.5298 105a 0.1605 3.99
92a -7.5233 116a 1.1823 1.52
93a -7.2340 117a 1.3657 5.51
94a -7.1516 113a 0.9168 1.29

182 singlet∆E (eV): 8.07Osc. strength : 2.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.7251 105a 0.1605 1.18
89a -8.7251 106a 0.1873 1.48
90a -8.5298 105a 0.1605 1.41
93a -7.2340 120a 1.6459 5.83
93a -7.2340 121a 1.6558 2.39
94a -7.1516 115a 1.0983 1.07
94a -7.1516 119a 1.5344 11.38
94a -7.1516 120a 1.6459 12.38
94a -7.1516 124a 1.8420 5.01
95a -7.1268 113a 0.9168 1.67

183 singlet∆E (eV): 8.08Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.5897 97a -2.2597 1.1
82a -10.7820 98a -1.9833 1.36
84a -10.4545 99a -1.6193 3.91
90a -8.5298 105a 0.1605 4.94
92a -7.5233 117a 1.3657 1.1
93a -7.2340 117a 1.3657 1.5
93a -7.2340 119a 1.5344 3.29
93a -7.2340 120a 1.6459 2.92
93a -7.2340 121a 1.6558 3.54
94a -7.1516 117a 1.3657 3.87

184 singlet∆E (eV): 8.08Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7820 98a -1.9833 1.89
84a -10.4545 99a -1.6193 6.51
88a -9.2867 102a -0.5067 1.12
90a -8.5298 105a 0.1605 3.84
90a -8.5298 106a 0.1873 2.22
91a -7.6015 115a 1.0983 6.01
91a -7.6015 116a 1.1823 9.7
92a -7.5233 115a 1.0983 1.31
92a -7.5233 116a 1.1823 7.37
93a -7.2340 117a 1.3657 3.14

185 singlet∆E (eV): 8.09Osc. strength : 9.24E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.4809 99a -1.6193 2.75
84a -10.4545 99a -1.6193 3.9
84a -10.4545 100a -1.5393 1.11
90a -8.5298 106a 0.1873 1.91
91a -7.6015 115a 1.0983 6.42
91a -7.6015 116a 1.1823 13.23
92a -7.5233 114a 0.9772 2.65
92a -7.5233 115a 1.0983 1.56
92a -7.5233 116a 1.1823 4.61
92a -7.5233 117a 1.3657 2.33

186 singlet∆E (eV): 8.12Osc. strength : 8.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7820 98a -1.9833 1.8
83a -10.4809 99a -1.6193 6.52
84a -10.4545 99a -1.6193 1.21
88a -9.2867 102a -0.5067 2.13
88a -9.2867 103a -0.3220 1.33
89a -8.7251 105a 0.1605 1.68
92a -7.5233 116a 1.1823 1.54
93a -7.2340 119a 1.5344 5.88
93a -7.2340 120a 1.6459 5.82
94a -7.1516 115a 1.0983 1.21

187 singlet∆E (eV): 8.13Osc. strength : 3.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.4809 99a -1.6193 1.22
84a -10.4545 99a -1.6193 4.18
91a -7.6015 114a 0.9772 1.43
92a -7.5233 114a 0.9772 1.57
92a -7.5233 116a 1.1823 2.12
92a -7.5233 117a 1.3657 2.32
93a -7.2340 119a 1.5344 23.98
93a -7.2340 120a 1.6459 3.01
94a -7.1516 123a 1.8161 1.11
95a -7.1268 116a 1.1823 1.23

188 singlet∆E (eV): 8.13Osc. strength : 6.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.4545 99a -1.6193 2.27
89a -8.7251 105a 0.1605 9.17
89a -8.7251 106a 0.1873 42.2
90a -8.5298 103a -0.3220 1.26
90a -8.5298 105a 0.1605 1.2
90a -8.5298 106a 0.1873 9.57
90a -8.5298 107a 0.4680 6.07
90a -8.5298 109a 0.6406 2.91
90a -8.5298 113a 0.9168 1.32
93a -7.2340 118a 1.4436 1.04

189 singlet∆E (eV): 8.14Osc. strength : 3.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.4545 99a -1.6193 12.23
87a -9.3671 102a -0.5067 3.83
88a -9.2867 102a -0.5067 8.1
88a -9.2867 103a -0.3220 5.7
89a -8.7251 106a 0.1873 4.99
90a -8.5298 106a 0.1873 1.41
93a -7.2340 119a 1.5344 1.38
93a -7.2340 120a 1.6459 6.82
94a -7.1516 119a 1.5344 5.66
95a -7.1268 116a 1.1823 1.31

190 singlet∆E (eV): 8.15Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.3671 102a -0.5067 2.67
88a -9.2867 102a -0.5067 5.77
88a -9.2867 103a -0.3220 4.25
92a -7.5233 115a 1.0983 1.25
92a -7.5233 117a 1.3657 5.29
93a -7.2340 119a 1.5344 1.38
93a -7.2340 120a 1.6459 2.97
93a -7.2340 121a 1.6558 1.45
94a -7.1516 117a 1.3657 3.23
94a -7.1516 119a 1.5344 1.48

191 singlet∆E (eV): 8.16Osc. strength : 2.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.4809 99a -1.6193 1.11
84a -10.4545 99a -1.6193 20.85
84a -10.4545 100a -1.5393 5.45
87a -9.3671 102a -0.5067 7.1
87a -9.3671 103a -0.3220 3.23
88a -9.2867 102a -0.5067 12.02
88a -9.2867 103a -0.3220 24.44
89a -8.7251 106a 0.1873 1.37
92a -7.5233 117a 1.3657 2.47
93a -7.2340 119a 1.5344 1.71

192 singlet∆E (eV): 8.17Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.7251 105a 0.1605 3.65
92a -7.5233 116a 1.1823 1.05
93a -7.2340 118a 1.4436 1.23
93a -7.2340 119a 1.5344 4.2
93a -7.2340 121a 1.6558 2.23
94a -7.1516 117a 1.3657 3.9
94a -7.1516 118a 1.4436 1.04
94a -7.1516 120a 1.6459 10.39
94a -7.1516 121a 1.6558 5.03
94a -7.1516 126a 2.1228 2.78

193 singlet∆E (eV): 8.19Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.4545 99a -1.6193 1.4
87a -9.3671 103a -0.3220 67.52
87a -9.3671 106a 0.1873 1.43
87a -9.3671 108a 0.5577 1.06
88a -9.2867 102a -0.5067 5.72
88a -9.2867 105a 0.1605 1.62
88a -9.2867 106a 0.1873 2.15
89a -8.7251 105a 0.1605 1.48
92a -7.5233 117a 1.3657 1.38
94a -7.1516 120a 1.6459 1.56

194 singlet∆E (eV): 8.21Osc. strength : 1.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.3671 103a -0.3220 4.42
89a -8.7251 105a 0.1605 40.86
89a -8.7251 106a 0.1873 11.4
89a -8.7251 108a 0.5577 2.81
89a -8.7251 110a 0.6925 1.47
90a -8.5298 104a -0.0521 1.14
90a -8.5298 105a 0.1605 2.79
90a -8.5298 107a 0.4680 2.92
90a -8.5298 108a 0.5577 3.92
91a -7.6015 116a 1.1823 1.62

195 singlet∆E (eV): 8.21Osc. strength : 1.43E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.5897 97a -2.2597 3.15
82a -10.7820 98a -1.9833 1.69
83a -10.4809 99a -1.6193 4.74
84a -10.4545 99a -1.6193 5.37
84a -10.4545 100a -1.5393 24.73
87a -9.3671 102a -0.5067 1.28
88a -9.2867 102a -0.5067 1.57
88a -9.2867 103a -0.3220 4.3
89a -8.7251 105a 0.1605 1.37
92a -7.5233 117a 1.3657 5.6

196 singlet∆E (eV): 8.22Osc. strength : 3.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.4809 99a -1.6193 6.48
83a -10.4809 100a -1.5393 9.33
89a -8.7251 105a 0.1605 4.29
91a -7.6015 117a 1.3657 3.37
92a -7.5233 117a 1.3657 25.8
93a -7.2340 117a 1.3657 5.05
93a -7.2340 121a 1.6558 6.61
94a -7.1516 120a 1.6459 1
95a -7.1268 117a 1.3657 1.01
95a -7.1268 122a 1.7661 1.15

197 singlet∆E (eV): 8.23Osc. strength : 4.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.5897 97a -2.2597 1.93
83a -10.4809 99a -1.6193 9.59
83a -10.4809 100a -1.5393 12.96
87a -9.3671 103a -0.3220 3.36
91a -7.6015 117a 1.3657 1.66
92a -7.5233 117a 1.3657 19.02
93a -7.2340 119a 1.5344 6.87
93a -7.2340 121a 1.6558 2.07
94a -7.1516 117a 1.3657 1.64
94a -7.1516 120a 1.6459 3.01

198 singlet∆E (eV): 8.24Osc. strength : 3.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.6303 97a -2.2597 1.42
80a -11.6303 98a -1.9833 1.53
81a -11.5897 97a -2.2597 6.19
83a -10.4809 99a -1.6193 1.73
83a -10.4809 100a -1.5393 4.7
84a -10.4545 99a -1.6193 2.77
84a -10.4545 100a -1.5393 1.65
92a -7.5233 116a 1.1823 1.59
92a -7.5233 119a 1.5344 3.63
92a -7.5233 120a 1.6459 1.4

199 singlet∆E (eV): 8.25Osc. strength : 9.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.6303 97a -2.2597 1.12
83a -10.4809 100a -1.5393 1.2
84a -10.4545 100a -1.5393 2.14
91a -7.6015 117a 1.3657 25.45
92a -7.5233 118a 1.4436 2.17
92a -7.5233 119a 1.5344 2.17
92a -7.5233 120a 1.6459 2.82
93a -7.2340 122a 1.7661 3.44
95a -7.1268 117a 1.3657 4.24
95a -7.1268 121a 1.6558 4.91

200 singlet∆E (eV): 8.26Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.6303 97a -2.2597 9.85
80a -11.6303 98a -1.9833 9.2
80a -11.6303 100a -1.5393 2.52
81a -11.5897 97a -2.2597 37.2
84a -10.4545 100a -1.5393 1.09
91a -7.6015 117a 1.3657 1.14
92a -7.5233 120a 1.6459 1.17
93a -7.2340 119a 1.5344 5.74
93a -7.2340 120a 1.6459 4.6
93a -7.2340 121a 1.6558 1.3

Final results

Total Energy -1855.06088855 Eh
Final Single Point Energy -1854.98137003
CPCM Dielectric -0.38284383 Eh
Nuclear Repulsion 2573.96033787 Eh

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