GENERAL INFO

Title: /Principal_dataset/3e 3e-f_water__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328807
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C16H16N6O2S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 C22 1.665103
S2 C20 1.664859
C3 H42 1.094188
C3 H41 1.093206
C3 H40 1.091209
C3 C11 1.496491
N4 H30 1.022686
N4 H29 1.007628
N4 C23 1.326312
N5 C17 1.331795
N5 H32 1.008501
N5 H31 1.017363
O6 C26 1.243954
O7 C16 1.242850
C8 C12 1.521322
C8 H35 1.094651
C8 C15 1.511624
C8 C25 1.506574
C9 C10 1.390205
C9 H36 1.085469
C9 C11 1.388827
C10 H37 1.084009
C10 C12 1.386896
C11 C13 1.395374
C12 C14 1.394165
C13 H38 1.085779
C13 C14 1.382647
C14 H39 1.085205
C15 C17 1.386020
C15 C16 1.411066
C16 N18 1.393014
C17 N19 1.369922
N18 H34 1.011720
N18 C20 1.343921
N19 C20 1.351735
N19 H28 1.011821
N21 H27 1.012381
N21 C23 1.372061
N21 C22 1.351332
C22 N24 1.345383
C23 C25 1.385162
N24 C26 1.391797
N24 H33 1.011783
C25 C26 1.412012

Solvation input

CPCM Dielectric -0.07207984Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1893.49254265 Eh
Nuclear Repulsion 2654.62125986 Eh
Electronic Energy -4548.11380251 Eh
One Electron Energy -7871.22533332 Eh
Two Electron Energy 3323.11153081 Eh
Potential Energy -3779.95604582 Eh
Kinetic Energy 1886.46350317 Eh
Virial Ratio 2.00372604

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.05191 5.23012 0.17821
y 18.12726 -17.95450 0.17276
z 11.53884 -11.28227 0.25657
μ [Debye] 0.90736

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 -69.585555 0.00 0 0.0000
1 singlet -69.433928 4.13 33278 300.499 9.45E-04 9.63E-02 8.30E-04 -7.79E-03 9.66E-02
2 singlet -69.433795 4.13 33307 300.237 3.33E-04 -4.41E-02 -3.56E-02 -8.60E-03 5.73E-02
3 singlet -69.428953 4.26 34370 290.954 4.66E-01 2.05 4.36E-01 1.79E-01 2.11
4 singlet -69.419013 4.53 36552 273.589 2.99E-02 -1.93E-01 3.68E-01 3.12E-01 5.19E-01
5 singlet -69.416006 4.61 37212 268.736 5.71E-02 -1.82E-01 4.09E-01 5.51E-01 7.10E-01
6 singlet -69.409986 4.78 38533 259.521 1.50E-01 -3.98E-01 2.26E-01 1.03 1.13
7 singlet -69.409764 4.78 38581 259.194 1.77E-01 -5.54E-02 1.22 1.40E-01 1.23
8 singlet -69.406048 4.88 39397 253.829 1.18E-01 -9.43E-01 1.58E-01 -2.78E-01 9.96E-01
9 singlet -69.403054 4.97 40054 249.665 1.36E-01 -1.01 -3.02E-01 -4.22E-02 1.05
10 singlet -69.401195 5.02 40462 247.147 5.61E-02 1.53E-01 -3.84E-01 -5.34E-01 6.75E-01
11 singlet -69.400072 5.05 40709 245.650 2.14E-02 -2.79E-01 -2.72E-01 1.43E-01 4.16E-01
12 singlet -69.398735 5.08 41002 243.892 1.22E-03 8.73E-02 1.38E-02 4.47E-02 9.91E-02
13 singlet -69.396973 5.13 41389 241.613 1.01E-02 -2.07E-01 -1.94E-01 -3.44E-03 2.84E-01
14 singlet -69.396521 5.14 41488 241.036 1.55E-03 6.96E-02 -8.66E-02 1.60E-03 1.11E-01
15 singlet -69.396002 5.16 41602 240.376 4.99E-03 1.07E-01 -1.66E-01 1.53E-02 1.98E-01
16 singlet -69.394873 5.19 41850 238.952 3.05E-02 4.51E-01 1.44E-01 1.25E-01 4.90E-01
17 singlet -69.393704 5.22 42106 237.496 1.82E-03 4.54E-02 3.67E-02 1.03E-01 1.19E-01
18 singlet -69.392604 5.25 42348 236.143 3.80E-02 5.22E-01 1.52E-01 -1.42E-02 5.44E-01
19 singlet -69.391726 5.27 42540 235.073 7.83E-03 -2.20E-01 -1.70E-02 1.07E-01 2.46E-01
20 singlet -69.390953 5.30 42710 234.139 1.52E-02 -3.22E-01 8.80E-02 -7.41E-02 3.42E-01
21 singlet -69.390351 5.31 42842 233.417 5.06E-03 1.35E-01 1.30E-01 5.88E-02 1.97E-01
22 singlet -69.388532 5.36 43241 231.262 2.62E-01 1.28 5.54E-01 1.86E-01 1.41
23 singlet -69.387235 5.40 43526 229.750 2.94E-02 -8.33E-02 3.30E-01 3.25E-01 4.71E-01
24 singlet -69.386503 5.42 43687 228.905 4.20E-03 3.61E-02 1.61E-01 6.46E-02 1.77E-01
25 singlet -69.383421 5.50 44363 225.414 1.10E-01 5.97E-01 -3.43E-01 -5.86E-01 9.05E-01
26 singlet -69.382285 5.53 44612 224.155 6.86E-02 5.51E-01 3.35E-01 3.00E-01 7.11E-01
27 singlet -69.380476 5.58 45009 222.178 5.66E-03 -1.30E-01 -2.18E-02 -1.55E-01 2.03E-01
28 singlet -69.378708 5.63 45397 220.279 1.31E-02 3.92E-02 2.81E-01 -1.18E-01 3.08E-01
29 singlet -69.378493 5.63 45445 220.050 1.86E-02 1.87E-01 -3.12E-01 -4.76E-02 3.67E-01
30 singlet -69.378131 5.64 45524 219.665 7.02E-02 -3.21E-02 4.58E-01 -5.45E-01 7.12E-01
31 singlet -69.377846 5.65 45587 219.364 1.71E-02 -3.49E-02 -3.49E-01 2.00E-05 3.51E-01
32 singlet -69.377470 5.66 45669 218.968 3.05E-02 -6.77E-02 -3.39E-01 3.16E-01 4.68E-01
33 singlet -69.375603 5.71 46079 217.021 2.25E-02 -6.87E-02 3.44E-01 1.93E-01 4.01E-01
34 singlet -69.375327 5.72 46140 216.736 1.29E-03 -8.75E-02 2.06E-02 -3.38E-02 9.61E-02
35 singlet -69.374689 5.74 46280 216.080 1.13E-02 2.01E-01 1.98E-01 -1.68E-02 2.83E-01
36 singlet -69.373953 5.76 46441 215.328 2.56E-03 5.02E-02 1.18E-01 -3.94E-02 1.34E-01
37 singlet -69.373193 5.78 46608 214.558 3.24E-03 2.60E-02 -1.21E-01 -8.59E-02 1.51E-01
38 singlet -69.373101 5.78 46628 214.465 1.02E-02 1.53E-01 -6.58E-02 2.10E-01 2.68E-01
39 singlet -69.371497 5.82 46980 212.858 3.54E-02 4.92E-01 4.09E-02 -6.87E-02 4.98E-01
40 singlet -69.371316 5.83 47020 212.678 1.89E-02 7.84E-02 -2.80E-01 -2.19E-01 3.64E-01
41 singlet -69.369431 5.88 47434 210.823 1.00E-02 -9.68E-02 -2.41E-01 4.71E-02 2.64E-01
42 singlet -69.368934 5.89 47543 210.339 5.00E-02 4.03E-02 -5.53E-01 1.96E-01 5.88E-01
43 singlet -69.368628 5.90 47610 210.043 8.57E-03 1.03E-01 -4.80E-02 2.15E-01 2.43E-01
44 singlet -69.367036 5.95 47959 208.513 3.74E-02 -1.29E-01 2.90E-01 -3.95E-01 5.07E-01
45 singlet -69.365784 5.98 48234 207.325 4.55E-02 6.40E-02 -4.75E-02 5.52E-01 5.57E-01
46 singlet -69.365441 5.99 48309 207.001 1.07E-01 2.80E-01 -7.55E-01 2.86E-01 8.55E-01
47 singlet -69.364057 6.03 48613 205.709 3.51E-03 4.99E-02 -1.24E-01 7.59E-02 1.54E-01
48 singlet -69.363576 6.04 48719 205.263 5.57E-03 1.35E-01 -3.35E-02 -1.34E-01 1.94E-01
49 singlet -69.363085 6.05 48826 204.810 4.62E-02 -8.06E-02 4.78E-01 -2.76E-01 5.58E-01
50 singlet -69.362634 6.07 48925 204.396 9.54E-03 1.01E-01 -2.30E-01 2.70E-02 2.53E-01
51 singlet -69.362329 6.07 48992 204.116 5.87E-03 -1.27E-01 -1.48E-01 -3.19E-02 1.98E-01
52 singlet -69.362065 6.08 49050 203.875 3.99E-03 -1.11E-01 1.19E-01 1.17E-02 1.63E-01
53 singlet -69.361376 6.10 49201 203.249 1.48E-02 -6.05E-02 2.90E-01 1.06E-01 3.15E-01
54 singlet -69.360973 6.11 49290 202.883 8.38E-03 -6.72E-02 2.07E-01 -9.23E-02 2.36E-01
55 singlet -69.360682 6.12 49354 202.621 6.87E-03 -1.43E-02 -8.32E-02 1.96E-01 2.14E-01
56 singlet -69.359870 6.14 49532 201.892 9.04E-03 -2.20E-01 -7.99E-03 1.07E-01 2.45E-01
57 singlet -69.359218 6.16 49675 201.310 1.59E-02 -1.29E-01 1.87E-01 2.30E-01 3.24E-01
58 singlet -69.357786 6.20 49989 200.045 2.58E-03 2.67E-02 -1.25E-01 2.12E-02 1.30E-01
59 singlet -69.357576 6.20 50036 199.860 7.36E-03 -1.35E-01 -1.26E-02 1.73E-01 2.20E-01
60 singlet -69.356620 6.23 50245 199.026 2.61E-03 5.56E-02 -9.28E-03 1.18E-01 1.30E-01
61 singlet -69.356159 6.24 50347 198.625 6.27E-03 -2.72E-02 -1.05E-01 1.70E-01 2.02E-01
62 singlet -69.355673 6.26 50453 198.206 2.27E-02 -2.81E-01 -2.32E-01 -1.22E-01 3.85E-01
63 singlet -69.355229 6.27 50551 197.823 1.16E-02 1.41E-01 -2.25E-01 -6.93E-02 2.75E-01
64 singlet -69.355093 6.27 50580 197.707 1.09E-02 -4.19E-02 1.20E-01 -2.34E-01 2.66E-01
65 singlet -69.354881 6.28 50627 197.525 4.91E-03 1.75E-01 -2.71E-02 -2.11E-02 1.78E-01
66 singlet -69.353982 6.30 50824 196.759 1.29E-02 -1.04E-02 -2.16E-01 -1.92E-01 2.90E-01
67 singlet -69.353141 6.32 51009 196.046 2.03E-02 1.30E-01 -1.78E-01 -2.86E-01 3.62E-01
68 singlet -69.352715 6.34 51102 195.688 9.90E-03 1.83E-01 6.13E-02 1.61E-01 2.52E-01
69 singlet -69.352384 6.34 51175 195.410 9.39E-03 -1.92E-01 1.38E-01 -6.47E-02 2.45E-01
70 singlet -69.351656 6.36 51335 194.801 2.28E-03 3.39E-02 -2.15E-02 1.14E-01 1.21E-01
71 singlet -69.351219 6.38 51431 194.438 3.54E-03 -5.20E-02 -3.76E-02 -1.36E-01 1.50E-01
72 singlet -69.350860 6.39 51510 194.141 1.65E-03 -8.67E-02 5.51E-02 -3.93E-03 1.02E-01
73 singlet -69.350351 6.40 51621 193.721 2.75E-03 -3.35E-02 -1.10E-01 -6.55E-02 1.32E-01
74 singlet -69.349923 6.41 51715 193.369 4.29E-02 3.03E-01 -4.14E-01 -1.00E-01 5.22E-01
75 singlet -69.349619 6.42 51782 193.120 4.97E-02 3.95E-01 3.91E-01 8.37E-02 5.62E-01
76 singlet -69.349312 6.43 51849 192.869 4.33E-03 5.22E-02 7.47E-02 1.38E-01 1.65E-01
77 singlet -69.348762 6.44 51970 192.421 3.21E-03 5.90E-02 -7.51E-02 -1.05E-01 1.42E-01
78 singlet -69.348590 6.45 52008 192.281 6.54E-03 -6.39E-02 1.30E-01 1.42E-01 2.03E-01
79 singlet -69.346592 6.50 52446 190.674 8.61E-04 -5.80E-02 -2.76E-02 3.56E-02 7.35E-02
80 singlet -69.346371 6.51 52495 190.497 3.19E-03 1.14E-01 -2.75E-02 -7.92E-02 1.41E-01
81 singlet -69.345775 6.52 52626 190.024 3.00E-03 9.26E-02 7.77E-02 6.44E-02 1.37E-01
82 singlet -69.345240 6.54 52743 189.601 1.02E-02 -2.33E-01 -9.67E-02 -1.85E-02 2.53E-01
83 singlet -69.344812 6.55 52837 189.264 1.65E-02 2.91E-01 6.32E-02 -1.16E-01 3.20E-01
84 singlet -69.344417 6.56 52924 188.954 1.47E-02 3.70E-02 2.90E-01 7.76E-02 3.02E-01
85 singlet -69.343922 6.58 53032 188.566 1.10E-02 2.28E-01 -2.18E-02 1.24E-01 2.61E-01
86 singlet -69.342921 6.60 53252 187.789 3.45E-02 4.52E-01 8.25E-02 4.97E-02 4.62E-01
87 singlet -69.342438 6.62 53358 187.415 1.77E-02 -1.45E-01 2.50E-01 1.59E-01 3.30E-01
88 singlet -69.341910 6.63 53474 187.010 2.70E-01 1.21 -5.70E-02 4.20E-01 1.28
89 singlet -69.341015 6.65 53670 186.325 2.69E-02 -1.79E-01 3.34E-01 -1.44E-01 4.06E-01
90 singlet -69.340995 6.65 53675 186.310 2.70E-03 -3.98E-02 4.41E-02 -1.14E-01 1.28E-01
91 singlet -69.340108 6.68 53869 185.637 3.24E-02 1.35E-01 4.23E-01 -3.26E-02 4.45E-01
92 singlet -69.339606 6.69 53979 185.258 2.89E-02 -6.81E-02 4.08E-01 -6.99E-02 4.20E-01
93 singlet -69.338793 6.71 54158 184.647 6.47E-02 4.98E-03 5.74E-01 -2.52E-01 6.27E-01
94 singlet -69.338644 6.72 54191 184.536 4.05E-03 3.88E-02 1.38E-01 -6.27E-02 1.56E-01
95 singlet -69.337954 6.74 54342 184.022 1.09E-01 -3.93E-01 -3.88E-01 5.97E-01 8.13E-01
96 singlet -69.337188 6.76 54510 183.454 6.63E-01 5.34E-03 1.74 -9.76E-01 2.00
97 singlet -69.336953 6.76 54562 183.281 8.74E-03 2.65E-02 1.25E-01 1.90E-01 2.29E-01
98 singlet -69.336552 6.78 54650 182.985 4.90E-02 -3.73E-01 -3.75E-01 -1.22E-01 5.43E-01
99 singlet -69.336165 6.79 54735 182.702 1.60E-02 -1.85E-01 2.38E-01 7.38E-02 3.10E-01
100 singlet -69.335814 6.80 54812 182.445 7.08E-02 4.06E-03 -5.18E-01 3.95E-01 6.52E-01
101 singlet -69.335389 6.81 54905 182.135 8.40E-02 4.35E-01 4.67E-01 -3.08E-01 7.09E-01
102 singlet -69.335215 6.81 54943 182.008 4.68E-02 -4.13E-01 2.78E-01 -1.78E-01 5.30E-01
103 singlet -69.335069 6.82 54975 181.902 2.64E-02 6.92E-02 -2.89E-01 2.64E-01 3.98E-01
104 singlet -69.335008 6.82 54988 181.858 1.13E-02 1.86E-01 1.69E-01 -6.53E-02 2.60E-01
105 singlet -69.334587 6.83 55081 181.553 8.63E-04 -3.43E-03 -6.96E-02 1.71E-02 7.18E-02
106 singlet -69.334303 6.84 55143 181.347 1.10E-02 -1.93E-02 1.90E-01 1.71E-01 2.57E-01
107 singlet -69.333768 6.85 55261 180.962 7.89E-03 -1.37E-01 -1.67E-01 -9.84E-03 2.16E-01
108 singlet -69.333134 6.87 55400 180.508 2.00E-02 -2.69E-01 2.15E-01 9.11E-03 3.45E-01
109 singlet -69.332900 6.87 55451 180.341 1.98E-02 1.94E-01 2.82E-01 -1.61E-02 3.43E-01
110 singlet -69.332824 6.88 55468 180.286 5.42E-02 1.24E-01 -4.98E-01 2.40E-01 5.67E-01
111 singlet -69.332360 6.89 55570 179.956 2.45E-03 -3.08E-02 -5.55E-03 -1.16E-01 1.20E-01
112 singlet -69.332204 6.89 55604 179.845 3.94E-02 -3.83E-01 1.08E-01 2.73E-01 4.83E-01
113 singlet -69.331412 6.92 55778 179.284 4.04E-02 2.77E-01 -2.42E-01 3.21E-01 4.88E-01
114 singlet -69.331307 6.92 55801 179.211 8.94E-02 -4.54E-01 4.60E-01 3.29E-01 7.26E-01
115 singlet -69.331181 6.92 55829 179.122 4.15E-01 4.90E-01 -1.44 -3.59E-01 1.56
116 singlet -69.330722 6.93 55929 178.799 1.95E-01 -2.85E-01 -5.04E-03 -1.03 1.07
117 singlet -69.330542 6.94 55969 178.673 6.27E-02 -1.58E-01 -3.93E-01 -4.35E-01 6.07E-01
118 singlet -69.329970 6.95 56094 178.273 2.76E-02 -1.82E-01 3.10E-01 -1.79E-01 4.02E-01
119 singlet -69.329880 6.96 56114 178.210 2.29E-01 2.85E-01 -1.06 -3.67E-01 1.15
120 singlet -69.329571 6.97 56182 177.995 1.71E-01 2.00E-01 -8.11E-01 -5.52E-01 1.00
121 singlet -69.329437 6.97 56211 177.902 4.22E-02 -7.77E-02 4.58E-01 1.76E-01 4.97E-01
122 singlet -69.329332 6.97 56234 177.829 6.69E-02 -1.92E-01 5.65E-01 -1.87E-01 6.25E-01
123 singlet -69.328522 6.99 56412 177.269 3.05E-02 -7.23E-02 1.50E-01 -3.88E-01 4.22E-01
124 singlet -69.328023 7.01 56522 176.925 7.24E-04 2.97E-02 4.65E-02 -3.41E-02 6.49E-02
125 singlet -69.327518 7.02 56632 176.579 1.22E-02 -1.35E-02 1.52E-01 -2.19E-01 2.67E-01
126 singlet -69.326732 7.04 56805 176.043 2.29E-02 1.19E-01 3.19E-01 -1.28E-01 3.64E-01
127 singlet -69.326268 7.06 56907 175.728 2.56E-02 2.23E-01 -1.75E-01 -2.60E-01 3.85E-01
128 singlet -69.326021 7.06 56961 175.561 5.97E-03 -2.98E-02 1.78E-01 4.34E-02 1.85E-01
129 singlet -69.325306 7.08 57118 175.078 1.27E-02 -6.75E-02 -2.59E-01 -4.08E-02 2.71E-01
130 singlet -69.324783 7.10 57233 174.727 2.13E-02 1.98E-01 2.02E-01 2.05E-01 3.50E-01
131 singlet -69.324203 7.11 57360 174.339 3.15E-02 -3.98E-01 -2.37E-03 -1.50E-01 4.25E-01
132 singlet -69.324118 7.11 57379 174.283 2.80E-02 -3.95E-01 3.47E-02 5.80E-02 4.01E-01
133 singlet -69.322876 7.15 57651 173.459 1.31E-02 -7.72E-02 -1.18E-01 -2.34E-01 2.73E-01
134 singlet -69.322776 7.15 57673 173.392 1.35E-02 -1.04E-01 -1.64E-01 1.98E-01 2.78E-01
135 singlet -69.322278 7.16 57782 173.065 1.71E-02 2.38E-01 -1.03E-01 -1.74E-01 3.13E-01
136 singlet -69.322131 7.17 57815 172.968 2.00E-03 -6.08E-02 -5.75E-02 -6.62E-02 1.06E-01
137 singlet -69.321977 7.17 57848 172.867 4.55E-03 -5.75E-02 -1.49E-01 1.45E-02 1.61E-01
138 singlet -69.321604 7.18 57930 172.623 9.49E-04 4.97E-02 4.83E-02 2.42E-02 7.34E-02
139 singlet -69.320782 7.20 58111 172.087 6.40E-02 -5.58E-01 -1.04E-01 -1.99E-01 6.02E-01
140 singlet -69.320592 7.21 58153 171.963 3.41E-02 -3.09E-01 -2.75E-01 1.47E-01 4.39E-01
141 singlet -69.320557 7.21 58160 171.941 5.54E-03 -4.88E-02 1.36E-01 1.01E-01 1.77E-01
142 singlet -69.320161 7.22 58247 171.684 5.62E-03 3.94E-02 1.62E-01 6.13E-02 1.78E-01
143 singlet -69.319510 7.24 58390 171.264 6.34E-03 -1.48E-01 -8.71E-02 7.87E-02 1.89E-01
144 singlet -69.318394 7.27 58635 170.549 1.35E-03 -2.86E-02 6.45E-02 -5.11E-02 8.71E-02
145 singlet -69.317960 7.28 58730 170.272 8.23E-03 -1.23E-01 -9.07E-02 1.50E-01 2.14E-01
146 singlet -69.317789 7.29 58768 170.163 2.93E-03 2.95E-02 -3.14E-02 -1.20E-01 1.28E-01
147 singlet -69.317692 7.29 58789 170.102 5.21E-02 -3.69E-01 -3.66E-01 1.46E-01 5.40E-01
148 singlet -69.317592 7.29 58811 170.038 1.16E-02 -2.05E-01 4.01E-02 -1.46E-01 2.55E-01
149 singlet -69.316994 7.31 58942 169.660 3.77E-03 1.43E-01 2.01E-02 6.15E-03 1.45E-01
150 singlet -69.316696 7.32 59007 169.472 1.55E-03 5.83E-02 -5.22E-02 5.05E-02 9.32E-02
151 singlet -69.316470 7.32 59057 169.329 1.98E-02 -2.64E-01 1.85E-01 8.01E-02 3.32E-01
152 singlet -69.316048 7.33 59150 169.064 3.01E-03 -1.27E-01 2.05E-02 3.27E-03 1.29E-01
153 singlet -69.315545 7.35 59260 168.749 1.44E-02 1.80E-02 -2.67E-01 9.21E-02 2.83E-01
154 singlet -69.315369 7.35 59299 168.639 6.22E-03 -1.04E-01 -1.38E-02 -1.53E-01 1.85E-01
155 singlet -69.315198 7.36 59336 168.533 3.60E-03 1.16E-01 4.24E-02 -6.71E-02 1.41E-01
156 singlet -69.315070 7.36 59364 168.453 2.36E-02 5.34E-02 2.53E-01 2.52E-01 3.62E-01
157 singlet -69.314732 7.37 59439 168.243 1.71E-02 -1.69E-01 2.39E-01 -9.15E-02 3.07E-01
158 singlet -69.314525 7.37 59484 168.114 1.33E-02 3.20E-02 2.13E-01 1.65E-01 2.72E-01
159 singlet -69.314432 7.38 59505 168.056 7.02E-02 -1.16E-01 6.05E-01 8.88E-02 6.23E-01
160 singlet -69.313852 7.39 59632 167.698 2.84E-03 1.16E-01 -4.52E-02 6.51E-03 1.25E-01
161 singlet -69.313722 7.40 59660 167.617 1.37E-02 1.18E-01 -2.36E-01 -7.71E-02 2.75E-01
162 singlet -69.313452 7.40 59719 167.451 8.91E-03 1.26E-02 -9.44E-02 2.00E-01 2.21E-01
163 singlet -69.313251 7.41 59764 167.328 1.09E-02 -1.37E-01 1.92E-01 -6.75E-02 2.46E-01
164 singlet -69.312917 7.42 59837 167.123 2.51E-03 4.63E-02 1.38E-03 -1.07E-01 1.17E-01
165 singlet -69.312725 7.42 59879 167.005 7.40E-03 4.62E-02 -1.95E-01 1.85E-02 2.01E-01
166 singlet -69.312631 7.43 59900 166.948 1.78E-02 -3.25E-02 2.38E-01 -1.99E-01 3.13E-01
167 singlet -69.312312 7.44 59970 166.752 9.70E-03 6.70E-02 -1.91E-01 1.10E-01 2.30E-01
168 singlet -69.312023 7.44 60033 166.576 1.33E-02 2.67E-01 -1.40E-02 3.45E-02 2.70E-01
169 singlet -69.311670 7.45 60111 166.362 4.85E-03 -3.24E-02 1.47E-01 -6.25E-02 1.63E-01
170 singlet -69.311524 7.46 60143 166.273 2.09E-02 -5.38E-02 -3.09E-01 -1.26E-01 3.38E-01
171 singlet -69.311428 7.46 60164 166.214 1.81E-04 -2.39E-03 -3.01E-02 8.81E-03 3.14E-02
172 singlet -69.311366 7.46 60177 166.177 1.16E-02 -2.43E-01 3.02E-02 -5.94E-02 2.52E-01
173 singlet -69.310616 7.48 60342 165.724 4.10E-03 1.12E-02 -1.44E-01 3.54E-02 1.49E-01
174 singlet -69.310369 7.49 60396 165.575 1.55E-02 -1.85E-02 -2.13E-01 1.97E-01 2.91E-01
175 singlet -69.310093 7.50 60457 165.409 3.21E-03 1.25E-02 -1.30E-01 1.84E-02 1.32E-01
176 singlet -69.309818 7.50 60517 165.244 3.33E-03 6.90E-02 -8.88E-02 7.39E-02 1.34E-01
177 singlet -69.309548 7.51 60576 165.083 2.44E-03 -2.71E-02 -2.93E-02 1.08E-01 1.15E-01
178 singlet -69.309261 7.52 60639 164.911 7.50E-03 -1.63E-01 8.94E-02 -7.66E-02 2.01E-01
179 singlet -69.308965 7.53 60704 164.735 3.60E-02 2.31E-01 -3.10E-01 -2.13E-01 4.42E-01
180 singlet -69.308706 7.53 60761 164.580 9.33E-03 -6.86E-02 1.54E-01 1.48E-01 2.24E-01
181 singlet -69.308570 7.54 60791 164.500 1.13E-02 -2.18E-01 -5.27E-02 -1.02E-01 2.47E-01
182 singlet -69.308282 7.54 60854 164.329 5.61E-03 -8.24E-02 1.51E-01 2.36E-02 1.74E-01
183 singlet -69.308080 7.55 60898 164.210 2.94E-02 -8.25E-02 -3.53E-01 1.66E-01 3.99E-01
184 singlet -69.307386 7.57 61051 163.800 6.12E-02 -4.88E-01 -2.87E-01 -9.29E-02 5.74E-01
185 singlet -69.306503 7.59 61245 163.281 1.79E-03 -1.25E-02 4.13E-02 8.81E-02 9.82E-02
186 singlet -69.306346 7.60 61279 163.189 1.91E-02 2.88E-01 -7.20E-02 1.20E-01 3.20E-01
187 singlet -69.306068 7.61 61340 163.027 3.80E-03 -5.80E-02 -6.11E-03 -1.30E-01 1.42E-01
188 singlet -69.305957 7.61 61364 162.962 9.62E-04 -3.81E-02 2.65E-02 5.48E-02 7.19E-02
189 singlet -69.305791 7.61 61401 162.866 2.50E-02 3.53E-01 9.40E-02 1.00E-02 3.66E-01
190 singlet -69.305389 7.62 61489 162.632 2.65E-03 4.72E-02 -1.32E-02 -1.08E-01 1.19E-01
191 singlet -69.305336 7.63 61501 162.601 4.47E-02 4.27E-01 1.93E-01 1.37E-01 4.89E-01
192 singlet -69.305117 7.63 61549 162.474 9.50E-03 2.18E-01 -3.79E-02 3.99E-02 2.25E-01
193 singlet -69.304461 7.65 61693 162.095 1.04E-02 1.49E-01 1.75E-01 5.33E-02 2.36E-01
194 singlet -69.303977 7.66 61799 161.817 2.15E-03 -6.38E-02 6.12E-02 -6.04E-02 1.07E-01
195 singlet -69.303928 7.66 61810 161.788 7.93E-03 -1.79E-01 -5.88E-02 -8.16E-02 2.05E-01
196 singlet -69.303602 7.67 61881 161.601 1.81E-03 -7.76E-02 5.94E-02 -1.02E-02 9.82E-02
197 singlet -69.303336 7.68 61940 161.449 1.76E-02 -3.05E-01 1.03E-02 2.59E-02 3.06E-01
198 singlet -69.303119 7.69 61987 161.325 9.50E-04 1.47E-02 4.95E-02 -4.87E-02 7.10E-02
199 singlet -69.302585 7.70 62104 161.021 2.38E-03 -1.07E-01 4.40E-04 -3.11E-02 1.12E-01
200 singlet -69.302301 7.71 62167 160.859 1.21E-02 -4.70E-02 2.38E-01 -7.37E-02 2.53E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.13Osc. strength : 9.45E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7790 101a -1.0971 2.82
96a -6.7790 102a -0.8860 3.3
97a -6.7017 101a -1.0971 6.77
97a -6.7017 102a -0.8860 35.27
97a -6.7017 103a -0.6945 1.66
98a -6.6899 101a -1.0971 45.63
99a -6.5031 101a -1.0971 2.62

2 singlet∆E (eV): 4.13Osc. strength : 3.33E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7790 101a -1.0971 7.59
96a -6.7790 102a -0.8860 3.18
97a -6.7017 101a -1.0971 45.02
97a -6.7017 102a -0.8860 1.16
98a -6.6899 101a -1.0971 4.48
98a -6.6899 102a -0.8860 32.67
98a -6.6899 103a -0.6945 1.8
99a -6.5031 102a -0.8860 1.71

3 singlet∆E (eV): 4.26Osc. strength : 4.66E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.1097 101a -1.0971 96.05

4 singlet∆E (eV): 4.53Osc. strength : 2.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.5031 101a -1.0971 1.37
100a -6.1097 102a -0.8860 40.69
100a -6.1097 103a -0.6945 52.75

5 singlet∆E (eV): 4.61Osc. strength : 5.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.1097 102a -0.8860 53.89
100a -6.1097 103a -0.6945 40.95

6 singlet∆E (eV): 4.78Osc. strength : 1.50E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7790 101a -1.0971 2.3
99a -6.5031 101a -1.0971 53.14
100a -6.1097 104a -0.5181 35.28

7 singlet∆E (eV): 4.78Osc. strength : 1.77E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 103a -0.6945 1.7
99a -6.5031 101a -1.0971 36.2
100a -6.1097 104a -0.5181 52.39

8 singlet∆E (eV): 4.88Osc. strength : 1.18E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1176 104a -0.5181 1.23
99a -6.5031 102a -0.8860 49.08
99a -6.5031 103a -0.6945 42.48

9 singlet∆E (eV): 4.97Osc. strength : 1.36E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -6.6899 102a -0.8860 1.89
98a -6.6899 103a -0.6945 1.6
99a -6.5031 102a -0.8860 39.62
99a -6.5031 103a -0.6945 44.1
99a -6.5031 104a -0.5181 2.78
100a -6.1097 104a -0.5181 1.95

10 singlet∆E (eV): 5.02Osc. strength : 5.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 101a -1.0971 1.19
96a -6.7790 101a -1.0971 68.92
97a -6.7017 101a -1.0971 8.21
98a -6.6899 101a -1.0971 13.5
99a -6.5031 102a -0.8860 1.17

11 singlet∆E (eV): 5.05Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1176 104a -0.5181 1.03
96a -6.7790 101a -1.0971 1.53
97a -6.7017 102a -0.8860 1.68
97a -6.7017 103a -0.6945 19.55
98a -6.6899 102a -0.8860 1.4
98a -6.6899 103a -0.6945 23.21
98a -6.6899 104a -0.5181 5.46
99a -6.5031 102a -0.8860 1.33
99a -6.5031 103a -0.6945 3.74
99a -6.5031 104a -0.5181 31.64

12 singlet∆E (eV): 5.08Osc. strength : 1.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1176 103a -0.6945 2.14
96a -6.7790 102a -0.8860 1.34
97a -6.7017 104a -0.5181 12.27
98a -6.6899 102a -0.8860 4.18
98a -6.6899 103a -0.6945 33.93
98a -6.6899 104a -0.5181 1.1
99a -6.5031 104a -0.5181 37.93

13 singlet∆E (eV): 5.13Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1176 105a -0.1684 1.14
96a -6.7790 103a -0.6945 2.17
96a -6.7790 106a -0.1544 1
97a -6.7017 102a -0.8860 1.74
97a -6.7017 103a -0.6945 13.94
97a -6.7017 104a -0.5181 5.18
98a -6.6899 104a -0.5181 8.15
99a -6.5031 104a -0.5181 2.82
99a -6.5031 106a -0.1544 1.95
100a -6.1097 105a -0.1684 49.51

14 singlet∆E (eV): 5.14Osc. strength : 1.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7017 102a -0.8860 3.55
97a -6.7017 103a -0.6945 19.03
97a -6.7017 104a -0.5181 12.23
98a -6.6899 103a -0.6945 6.65
98a -6.6899 104a -0.5181 10.23
99a -6.5031 104a -0.5181 9.34
100a -6.1097 105a -0.1684 30.86

15 singlet∆E (eV): 5.16Osc. strength : 4.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7790 103a -0.6945 4.87
96a -6.7790 104a -0.5181 1.35
98a -6.6899 103a -0.6945 1
99a -6.5031 108a 0.1167 1.09
100a -6.1097 105a -0.1684 9.24
100a -6.1097 106a -0.1544 66.81
100a -6.1097 107a -0.0910 4.08

16 singlet∆E (eV): 5.19Osc. strength : 3.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7790 102a -0.8860 38.04
96a -6.7790 103a -0.6945 27.3
97a -6.7017 102a -0.8860 5.03
98a -6.6899 102a -0.8860 8
98a -6.6899 103a -0.6945 1.46
98a -6.6899 104a -0.5181 3.7
100a -6.1097 105a -0.1684 1.01
100a -6.1097 106a -0.1544 3.41
100a -6.1097 107a -0.0910 4.05

17 singlet∆E (eV): 5.22Osc. strength : 1.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7790 103a -0.6945 3.85
99a -6.5031 106a -0.1544 1.67
99a -6.5031 108a 0.1167 1.33
100a -6.1097 106a -0.1544 14.04
100a -6.1097 107a -0.0910 72.66

18 singlet∆E (eV): 5.25Osc. strength : 3.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7790 101a -1.0971 1.42
96a -6.7790 102a -0.8860 8.25
96a -6.7790 103a -0.6945 35.79
96a -6.7790 104a -0.5181 5.31
97a -6.7017 101a -1.0971 1.59
97a -6.7017 102a -0.8860 7.19
98a -6.6899 101a -1.0971 2.33
98a -6.6899 102a -0.8860 17.85
99a -6.5031 106a -0.1544 1.07
100a -6.1097 106a -0.1544 2.99

19 singlet∆E (eV): 5.27Osc. strength : 7.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7017 101a -1.0971 28.74
97a -6.7017 102a -0.8860 37.3
97a -6.7017 103a -0.6945 1.78
97a -6.7017 104a -0.5181 1.97
98a -6.6899 101a -1.0971 13.84
98a -6.6899 102a -0.8860 12.6

20 singlet∆E (eV): 5.30Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2734 105a -0.1684 4.13
94a -7.2734 107a -0.0910 3.86
95a -7.1176 101a -1.0971 7.26
95a -7.1176 105a -0.1684 2.37
95a -7.1176 107a -0.0910 2.9
96a -6.7790 103a -0.6945 4.55
96a -6.7790 104a -0.5181 9.13
96a -6.7790 105a -0.1684 1.1
96a -6.7790 106a -0.1544 9.24
97a -6.7017 101a -1.0971 2.72

21 singlet∆E (eV): 5.31Osc. strength : 5.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1176 101a -1.0971 4.59
96a -6.7790 101a -1.0971 9.06
96a -6.7790 102a -0.8860 38.87
96a -6.7790 103a -0.6945 8.12
97a -6.7017 101a -1.0971 4.07
97a -6.7017 102a -0.8860 4.38
98a -6.6899 101a -1.0971 13.86
98a -6.6899 102a -0.8860 10.24
99a -6.5031 106a -0.1544 1.11

22 singlet∆E (eV): 5.36Osc. strength : 2.62E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 102a -0.8860 4.54
94a -7.2734 101a -1.0971 4.76
95a -7.1176 101a -1.0971 69.49
95a -7.1176 102a -0.8860 2.38
96a -6.7790 104a -0.5181 2.04
98a -6.6899 102a -0.8860 1.01
99a -6.5031 106a -0.1544 2.44

23 singlet∆E (eV): 5.40Osc. strength : 2.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7790 105a -0.1684 1.38
98a -6.6899 105a -0.1684 1.05
99a -6.5031 105a -0.1684 15.06
99a -6.5031 107a -0.0910 9.25
100a -6.1097 108a 0.1167 64.74

24 singlet∆E (eV): 5.42Osc. strength : 4.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2734 105a -0.1684 1.01
95a -7.1176 102a -0.8860 1.04
96a -6.7790 102a -0.8860 1
96a -6.7790 104a -0.5181 43.01
96a -6.7790 106a -0.1544 5.54
97a -6.7017 103a -0.6945 2.57
97a -6.7017 104a -0.5181 7.87
98a -6.6899 103a -0.6945 1.93
98a -6.6899 104a -0.5181 11.64
99a -6.5031 104a -0.5181 2.78

25 singlet∆E (eV): 5.50Osc. strength : 1.10E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 101a -1.0971 27.79
93a -7.3916 102a -0.8860 1.76
94a -7.2734 101a -1.0971 30.59
94a -7.2734 102a -0.8860 3.92
95a -7.1176 102a -0.8860 26.93

26 singlet∆E (eV): 5.53Osc. strength : 6.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 101a -1.0971 14.53
93a -7.3916 102a -0.8860 2.06
94a -7.2734 101a -1.0971 51.46
94a -7.2734 102a -0.8860 1.07
95a -7.1176 101a -1.0971 7.16
95a -7.1176 102a -0.8860 14.97
99a -6.5031 106a -0.1544 2.13

27 singlet∆E (eV): 5.58Osc. strength : 5.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1176 102a -0.8860 1.3
97a -6.7017 103a -0.6945 33.05
97a -6.7017 104a -0.5181 35.14
98a -6.6899 103a -0.6945 11.04
98a -6.6899 104a -0.5181 15.13

28 singlet∆E (eV): 5.63Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 101a -1.0971 6.6
94a -7.2734 102a -0.8860 1.94
95a -7.1176 102a -0.8860 8.61
95a -7.1176 103a -0.6945 10.45
96a -6.7790 103a -0.6945 1.11
96a -6.7790 104a -0.5181 6.54
96a -6.7790 105a -0.1684 1.05
96a -6.7790 108a 0.1167 1.22
97a -6.7017 104a -0.5181 5.88
97a -6.7017 108a 0.1167 7.19

29 singlet∆E (eV): 5.63Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 101a -1.0971 13.77
94a -7.2734 102a -0.8860 5.5
95a -7.1176 102a -0.8860 19.64
95a -7.1176 103a -0.6945 16.32
96a -6.7790 108a 0.1167 1.79
97a -6.7017 108a 0.1167 4.54
98a -6.6899 104a -0.5181 2.69
98a -6.6899 105a -0.1684 8.39
98a -6.6899 107a -0.0910 5.36
98a -6.6899 108a 0.1167 3.83

30 singlet∆E (eV): 5.64Osc. strength : 7.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7790 103a -0.6945 1.15
96a -6.7790 104a -0.5181 5.32
97a -6.7017 103a -0.6945 1.33
97a -6.7017 105a -0.1684 20.49
97a -6.7017 106a -0.1544 2.8
97a -6.7017 107a -0.0910 14
97a -6.7017 108a 0.1167 12.21
97a -6.7017 109a 0.2303 2.48
98a -6.6899 104a -0.5181 6.63
98a -6.6899 105a -0.1684 1.68

31 singlet∆E (eV): 5.65Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 105a -0.1684 1.64
95a -7.1176 103a -0.6945 1.88
96a -6.7790 104a -0.5181 1.15
96a -6.7790 106a -0.1544 3.91
96a -6.7790 107a -0.0910 1.68
97a -6.7017 104a -0.5181 1.05
97a -6.7017 106a -0.1544 1.34
97a -6.7017 107a -0.0910 1.85
97a -6.7017 108a 0.1167 4.15
98a -6.6899 105a -0.1684 8.08

32 singlet∆E (eV): 5.66Osc. strength : 3.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 101a -1.0971 1.88
95a -7.1176 103a -0.6945 1.84
96a -6.7790 103a -0.6945 2.8
96a -6.7790 104a -0.5181 17.07
96a -6.7790 105a -0.1684 1.01
96a -6.7790 108a 0.1167 1.6
97a -6.7017 103a -0.6945 1.92
97a -6.7017 104a -0.5181 9.79
97a -6.7017 105a -0.1684 5.67
97a -6.7017 107a -0.0910 3.8

33 singlet∆E (eV): 5.71Osc. strength : 2.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 101a -1.0971 11.04
93a -7.3916 106a -0.1544 1.16
95a -7.1176 102a -0.8860 11.12
95a -7.1176 103a -0.6945 25.83
96a -6.7790 105a -0.1684 1.64
96a -6.7790 106a -0.1544 9.57
97a -6.7017 106a -0.1544 1.58
98a -6.6899 106a -0.1544 4.17
99a -6.5031 105a -0.1684 2.25
99a -6.5031 106a -0.1544 15.68

34 singlet∆E (eV): 5.72Osc. strength : 1.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 101a -1.0971 4.69
93a -7.3916 106a -0.1544 1.41
94a -7.2734 102a -0.8860 1.11
94a -7.2734 103a -0.6945 1.3
95a -7.1176 102a -0.8860 7.6
95a -7.1176 103a -0.6945 27.4
96a -6.7790 105a -0.1684 1.19
96a -6.7790 106a -0.1544 5.79
96a -6.7790 107a -0.0910 1.99
97a -6.7017 106a -0.1544 1.24

35 singlet∆E (eV): 5.74Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 106a -0.1544 1.29
95a -7.1176 103a -0.6945 1.93
96a -6.7790 105a -0.1684 2.84
96a -6.7790 106a -0.1544 9.67
96a -6.7790 109a 0.2303 1.12
97a -6.7017 106a -0.1544 1.72
98a -6.6899 106a -0.1544 2.27
98a -6.6899 107a -0.0910 1.15
99a -6.5031 106a -0.1544 5.94
99a -6.5031 107a -0.0910 21.24

36 singlet∆E (eV): 5.76Osc. strength : 2.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 101a -1.0971 9.69
94a -7.2734 102a -0.8860 60.94
94a -7.2734 103a -0.6945 15.78
95a -7.1176 104a -0.5181 1.26
96a -6.7790 104a -0.5181 1.05
99a -6.5031 107a -0.0910 1.87

37 singlet∆E (eV): 5.78Osc. strength : 3.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2734 102a -0.8860 2.03
96a -6.7790 105a -0.1684 2.14
98a -6.6899 107a -0.0910 1.05
99a -6.5031 105a -0.1684 2.93
99a -6.5031 107a -0.0910 18.64
99a -6.5031 108a 0.1167 1.06
100a -6.1097 108a 0.1167 5.08
100a -6.1097 109a 0.2303 19.51
100a -6.1097 110a 0.4046 39.64

38 singlet∆E (eV): 5.78Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 102a -0.8860 6.47
94a -7.2734 102a -0.8860 2.15
95a -7.1176 105a -0.1684 1.59
95a -7.1176 107a -0.0910 1.2
98a -6.6899 108a 0.1167 1.53
99a -6.5031 105a -0.1684 2.83
99a -6.5031 107a -0.0910 9.65
99a -6.5031 108a 0.1167 8.59
100a -6.1097 108a 0.1167 4.73
100a -6.1097 109a 0.2303 11.29

39 singlet∆E (eV): 5.82Osc. strength : 3.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 102a -0.8860 68.15
94a -7.2734 101a -1.0971 6.45
94a -7.2734 102a -0.8860 1.63
94a -7.2734 103a -0.6945 5.26
95a -7.1176 101a -1.0971 2.53
95a -7.1176 104a -0.5181 1.89
99a -6.5031 107a -0.0910 1.19
100a -6.1097 109a 0.2303 1.19
100a -6.1097 110a 0.4046 2.31

40 singlet∆E (eV): 5.83Osc. strength : 1.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 101a -1.0971 3.64
93a -7.3916 102a -0.8860 4.04
93a -7.3916 104a -0.5181 1.69
94a -7.2734 102a -0.8860 12.77
94a -7.2734 103a -0.6945 55.21
94a -7.2734 104a -0.5181 2.58
95a -7.1176 104a -0.5181 12

41 singlet∆E (eV): 5.88Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 102a -0.8860 2.65
94a -7.2734 103a -0.6945 2.56
94a -7.2734 104a -0.5181 2.03
95a -7.1176 104a -0.5181 15.16
95a -7.1176 105a -0.1684 1.9
95a -7.1176 107a -0.0910 1.8
96a -6.7790 105a -0.1684 11.18
96a -6.7790 109a 0.2303 1.46
97a -6.7017 105a -0.1684 1.18
98a -6.6899 105a -0.1684 2.94

42 singlet∆E (eV): 5.89Osc. strength : 5.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5434 101a -1.0971 1.29
93a -7.3916 102a -0.8860 2.56
94a -7.2734 103a -0.6945 7.21
94a -7.2734 104a -0.5181 6.15
95a -7.1176 104a -0.5181 41.13
95a -7.1176 105a -0.1684 1.83
96a -6.7790 107a -0.0910 1.53
99a -6.5031 108a 0.1167 11.01
99a -6.5031 109a 0.2303 1.34
100a -6.1097 109a 0.2303 3.76

43 singlet∆E (eV): 5.90Osc. strength : 8.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1176 104a -0.5181 5.9
96a -6.7790 105a -0.1684 21
96a -6.7790 106a -0.1544 1.84
96a -6.7790 107a -0.0910 7.01
96a -6.7790 109a 0.2303 2.32
97a -6.7017 105a -0.1684 2.76
98a -6.6899 105a -0.1684 4.59
98a -6.6899 107a -0.0910 1.03
99a -6.5031 107a -0.0910 1.35
99a -6.5031 108a 0.1167 6.1

44 singlet∆E (eV): 5.95Osc. strength : 3.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5434 101a -1.0971 1.03
90a -8.3873 102a -0.8860 1.29
91a -8.3681 104a -0.5181 1.16
92a -8.3033 101a -1.0971 13.34
92a -8.3033 102a -0.8860 1.03
92a -8.3033 103a -0.6945 23.12
92a -8.3033 104a -0.5181 24.8
93a -7.3916 103a -0.6945 16.3
93a -7.3916 104a -0.5181 2.03
96a -6.7790 107a -0.0910 1.37

45 singlet∆E (eV): 5.98Osc. strength : 4.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5434 101a -1.0971 1.8
90a -8.3873 102a -0.8860 1.08
92a -8.3033 101a -1.0971 1.7
92a -8.3033 103a -0.6945 5.56
92a -8.3033 104a -0.5181 7.05
93a -7.3916 103a -0.6945 5.39
94a -7.2734 104a -0.5181 6.04
94a -7.2734 106a -0.1544 2.68
95a -7.1176 104a -0.5181 2.64
95a -7.1176 106a -0.1544 5.51

46 singlet∆E (eV): 5.99Osc. strength : 1.07E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5434 101a -1.0971 3.46
90a -8.3873 102a -0.8860 2.62
91a -8.3681 103a -0.6945 1.07
92a -8.3033 103a -0.6945 2.58
92a -8.3033 104a -0.5181 4.27
93a -7.3916 103a -0.6945 55.6
93a -7.3916 104a -0.5181 2.13
95a -7.1176 103a -0.6945 1.58
95a -7.1176 104a -0.5181 3.4
96a -6.7790 107a -0.0910 1.64

47 singlet∆E (eV): 6.03Osc. strength : 3.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3681 101a -1.0971 12.42
91a -8.3681 103a -0.6945 50.16
91a -8.3681 104a -0.5181 16.13
92a -8.3033 101a -1.0971 1.21
92a -8.3033 103a -0.6945 3.18
95a -7.1176 104a -0.5181 1.36

48 singlet∆E (eV): 6.04Osc. strength : 5.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2734 104a -0.5181 2.94
96a -6.7790 105a -0.1684 4.39
96a -6.7790 106a -0.1544 8.01
96a -6.7790 107a -0.0910 1.22
98a -6.6899 105a -0.1684 9.19
98a -6.6899 106a -0.1544 66.95
99a -6.5031 106a -0.1544 1.88

49 singlet∆E (eV): 6.05Osc. strength : 4.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5434 101a -1.0971 1.49
90a -8.3873 102a -0.8860 1.16
93a -7.3916 103a -0.6945 2.02
93a -7.3916 104a -0.5181 2.3
94a -7.2734 104a -0.5181 55.8
95a -7.1176 104a -0.5181 2.86
97a -6.7017 105a -0.1684 3.5
97a -6.7017 106a -0.1544 7.02
98a -6.6899 105a -0.1684 2.15
98a -6.6899 106a -0.1544 7.32

50 singlet∆E (eV): 6.07Osc. strength : 9.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2734 104a -0.5181 6.31
96a -6.7790 105a -0.1684 2.92
96a -6.7790 106a -0.1544 6.86
97a -6.7017 105a -0.1684 7.39
97a -6.7017 106a -0.1544 68.64

51 singlet∆E (eV): 6.07Osc. strength : 5.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7790 105a -0.1684 2.66
98a -6.6899 105a -0.1684 1.69
98a -6.6899 107a -0.0910 4.08
99a -6.5031 108a 0.1167 12.4
99a -6.5031 109a 0.2303 5.68
99a -6.5031 110a 0.4046 12.19
100a -6.1097 111a 0.6452 35.28
100a -6.1097 112a 0.6753 4.21
100a -6.1097 114a 0.7868 7.4

52 singlet∆E (eV): 6.08Osc. strength : 3.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2734 104a -0.5181 2.09
96a -6.7790 107a -0.0910 2.09
97a -6.7017 105a -0.1684 24.06
97a -6.7017 106a -0.1544 2.18
97a -6.7017 107a -0.0910 22.22
97a -6.7017 108a 0.1167 1.39
98a -6.6899 105a -0.1684 17.31
98a -6.6899 106a -0.1544 2.67
98a -6.6899 107a -0.0910 16.01
100a -6.1097 111a 0.6452 1.49

53 singlet∆E (eV): 6.10Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 105a -0.1684 1.29
94a -7.2734 104a -0.5181 1.64
94a -7.2734 106a -0.1544 1.12
95a -7.1176 106a -0.1544 1.45
96a -6.7790 105a -0.1684 15.51
96a -6.7790 106a -0.1544 4.18
96a -6.7790 107a -0.0910 5.45
97a -6.7017 105a -0.1684 8.26
97a -6.7017 106a -0.1544 3.79
97a -6.7017 107a -0.0910 16.08

54 singlet∆E (eV): 6.11Osc. strength : 8.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 104a -0.5181 15.14
93a -7.3916 107a -0.0910 1.04
94a -7.2734 104a -0.5181 4.29
95a -7.1176 108a 0.1167 1.07
96a -6.7790 107a -0.0910 14.58
97a -6.7017 105a -0.1684 5.51
97a -6.7017 106a -0.1544 1.15
98a -6.6899 105a -0.1684 2.85
98a -6.6899 108a 0.1167 1.36
99a -6.5031 108a 0.1167 1.86

55 singlet∆E (eV): 6.12Osc. strength : 6.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5434 102a -0.8860 1.14
90a -8.3873 101a -1.0971 4.93
92a -8.3033 104a -0.5181 1.09
93a -7.3916 104a -0.5181 57.44
94a -7.2734 103a -0.6945 2.11
94a -7.2734 104a -0.5181 1.34
95a -7.1176 103a -0.6945 1.17
96a -6.7790 104a -0.5181 1.01
96a -6.7790 107a -0.0910 4.85
99a -6.5031 109a 0.2303 1.13

56 singlet∆E (eV): 6.14Osc. strength : 9.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1176 105a -0.1684 1.96
96a -6.7790 105a -0.1684 2.78
96a -6.7790 107a -0.0910 10.15
96a -6.7790 108a 0.1167 3.31
96a -6.7790 109a 0.2303 8.35
99a -6.5031 108a 0.1167 6.9
99a -6.5031 109a 0.2303 13.95
99a -6.5031 110a 0.4046 1.25
99a -6.5031 111a 0.6452 1.7
100a -6.1097 109a 0.2303 1.6

57 singlet∆E (eV): 6.16Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 105a -0.1684 2.18
93a -7.3916 107a -0.0910 1.94
94a -7.2734 108a 0.1167 1.41
95a -7.1176 108a 0.1167 4.34
96a -6.7790 109a 0.2303 4.73
96a -6.7790 110a 0.4046 1.11
97a -6.7017 107a -0.0910 1.18
97a -6.7017 108a 0.1167 1.11
98a -6.6899 107a -0.0910 1.72
99a -6.5031 108a 0.1167 8.4

58 singlet∆E (eV): 6.20Osc. strength : 2.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3681 102a -0.8860 1.73
92a -8.3033 101a -1.0971 32.4
92a -8.3033 102a -0.8860 18.43
92a -8.3033 103a -0.6945 2.86
92a -8.3033 104a -0.5181 6.39
99a -6.5031 110a 0.4046 1.76
99a -6.5031 115a 0.9201 1.09
100a -6.1097 109a 0.2303 1.08
100a -6.1097 113a 0.7266 8.19
100a -6.1097 114a 0.7868 6.28

59 singlet∆E (eV): 6.20Osc. strength : 7.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3681 101a -1.0971 2.35
92a -8.3033 101a -1.0971 12.4
92a -8.3033 102a -0.8860 10.8
92a -8.3033 103a -0.6945 1.9
92a -8.3033 104a -0.5181 3.34
96a -6.7790 108a 0.1167 1.49
99a -6.5031 108a 0.1167 1.53
99a -6.5031 109a 0.2303 1.22
99a -6.5031 110a 0.4046 6.07
100a -6.1097 109a 0.2303 1.05

60 singlet∆E (eV): 6.23Osc. strength : 2.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1176 105a -0.1684 6.65
95a -7.1176 107a -0.0910 4.35
96a -6.7790 105a -0.1684 1.02
96a -6.7790 107a -0.0910 3.2
96a -6.7790 108a 0.1167 5.66
97a -6.7017 107a -0.0910 2.95
97a -6.7017 108a 0.1167 6.76
98a -6.6899 105a -0.1684 1.93
98a -6.6899 107a -0.0910 4.46
98a -6.6899 108a 0.1167 17.62

61 singlet∆E (eV): 6.24Osc. strength : 6.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7017 105a -0.1684 5.79
97a -6.7017 107a -0.0910 17.66
97a -6.7017 108a 0.1167 28.63
97a -6.7017 111a 0.6452 3.97
97a -6.7017 112a 0.6753 2.84
97a -6.7017 114a 0.7868 1.05
97a -6.7017 115a 0.9201 2.1
98a -6.6899 105a -0.1684 4.12
98a -6.6899 107a -0.0910 11.19
98a -6.6899 108a 0.1167 6.28

62 singlet∆E (eV): 6.26Osc. strength : 2.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3681 101a -1.0971 10.86
91a -8.3681 102a -0.8860 5.43
91a -8.3681 103a -0.6945 1.69
93a -7.3916 108a 0.1167 1.1
95a -7.1176 105a -0.1684 8.36
95a -7.1176 106a -0.1544 1.59
95a -7.1176 107a -0.0910 3.54
96a -6.7790 108a 0.1167 1.34
96a -6.7790 109a 0.2303 1.66
97a -6.7017 108a 0.1167 1.51

63 singlet∆E (eV): 6.27Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3681 101a -1.0971 11.66
91a -8.3681 102a -0.8860 4.25
92a -8.3033 102a -0.8860 2.04
96a -6.7790 107a -0.0910 1.73
96a -6.7790 108a 0.1167 3.76
97a -6.7017 107a -0.0910 1.75
98a -6.6899 107a -0.0910 1.01
98a -6.6899 108a 0.1167 4.3
98a -6.6899 115a 0.9201 1.46
99a -6.5031 110a 0.4046 2.37

64 singlet∆E (eV): 6.27Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3681 101a -1.0971 7.43
91a -8.3681 102a -0.8860 3.13
91a -8.3681 103a -0.6945 1.15
95a -7.1176 105a -0.1684 1.74
95a -7.1176 107a -0.0910 1.63
96a -6.7790 105a -0.1684 1.5
96a -6.7790 107a -0.0910 3.3
96a -6.7790 108a 0.1167 19.57
97a -6.7017 105a -0.1684 1.44
97a -6.7017 107a -0.0910 3.47

65 singlet∆E (eV): 6.28Osc. strength : 4.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3681 101a -1.0971 21.61
91a -8.3681 102a -0.8860 9.82
91a -8.3681 103a -0.6945 3.35
91a -8.3681 104a -0.5181 1.79
92a -8.3033 101a -1.0971 1.21
93a -7.3916 108a 0.1167 1.21
94a -7.2734 109a 0.2303 1.01
95a -7.1176 105a -0.1684 10.76
95a -7.1176 106a -0.1544 1.12
95a -7.1176 107a -0.0910 6.82

66 singlet∆E (eV): 6.30Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 105a -0.1684 1.62
94a -7.2734 105a -0.1684 4.69
94a -7.2734 107a -0.0910 3.06
95a -7.1176 105a -0.1684 5.7
95a -7.1176 107a -0.0910 1.6
95a -7.1176 108a 0.1167 1.7
95a -7.1176 109a 0.2303 2.03
96a -6.7790 108a 0.1167 15.21
97a -6.7017 108a 0.1167 1.2
98a -6.6899 108a 0.1167 2.3

67 singlet∆E (eV): 6.32Osc. strength : 2.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 105a -0.1684 4.12
93a -7.3916 107a -0.0910 2.49
94a -7.2734 108a 0.1167 1.14
95a -7.1176 105a -0.1684 1.53
95a -7.1176 108a 0.1167 3.08
96a -6.7790 108a 0.1167 5.36
96a -6.7790 109a 0.2303 2.73
97a -6.7017 109a 0.2303 1.19
99a -6.5031 109a 0.2303 2.06
99a -6.5031 110a 0.4046 21.17

68 singlet∆E (eV): 6.34Osc. strength : 9.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 105a -0.1684 10.64
93a -7.3916 107a -0.0910 4.07
93a -7.3916 108a 0.1167 1.24
94a -7.2734 105a -0.1684 1.13
94a -7.2734 108a 0.1167 3.43
95a -7.1176 105a -0.1684 7.3
95a -7.1176 108a 0.1167 5.26
96a -6.7790 108a 0.1167 2.79
96a -6.7790 109a 0.2303 2.78
98a -6.6899 108a 0.1167 1.64

69 singlet∆E (eV): 6.34Osc. strength : 9.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 105a -0.1684 1.14
95a -7.1176 105a -0.1684 3.06
95a -7.1176 106a -0.1544 1.02
96a -6.7790 109a 0.2303 2.94
99a -6.5031 109a 0.2303 3.62
99a -6.5031 110a 0.4046 10.92
100a -6.1097 111a 0.6452 2.35
100a -6.1097 116a 0.9879 32.27
100a -6.1097 117a 1.0017 21.23
100a -6.1097 118a 1.1528 4.81

70 singlet∆E (eV): 6.36Osc. strength : 2.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 105a -0.1684 3.77
93a -7.3916 107a -0.0910 2.22
93a -7.3916 108a 0.1167 2.15
94a -7.2734 105a -0.1684 19.04
94a -7.2734 106a -0.1544 2.24
94a -7.2734 107a -0.0910 7.73
94a -7.2734 109a 0.2303 3.66
95a -7.1176 108a 0.1167 3.32
95a -7.1176 109a 0.2303 8.69
96a -6.7790 108a 0.1167 6.26

71 singlet∆E (eV): 6.38Osc. strength : 3.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7017 107a -0.0910 1.03
97a -6.7017 108a 0.1167 10.36
97a -6.7017 109a 0.2303 8.18
97a -6.7017 110a 0.4046 7.43
97a -6.7017 111a 0.6452 6.08
97a -6.7017 112a 0.6753 5.32
97a -6.7017 115a 0.9201 10.22
97a -6.7017 116a 0.9879 8.42
97a -6.7017 117a 1.0017 4.89
98a -6.6899 108a 0.1167 2.88

72 singlet∆E (eV): 6.39Osc. strength : 1.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2734 105a -0.1684 5.3
94a -7.2734 107a -0.0910 2.4
95a -7.1176 109a 0.2303 1.33
96a -6.7790 108a 0.1167 1.63
96a -6.7790 109a 0.2303 1.37
96a -6.7790 113a 0.7266 1.1
96a -6.7790 115a 0.9201 3.24
96a -6.7790 116a 0.9879 1.39
97a -6.7017 109a 0.2303 1.77
97a -6.7017 110a 0.4046 2.35

73 singlet∆E (eV): 6.40Osc. strength : 2.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2734 105a -0.1684 7.42
94a -7.2734 106a -0.1544 2.13
94a -7.2734 107a -0.0910 2.73
95a -7.1176 106a -0.1544 4.93
95a -7.1176 107a -0.0910 1.35
95a -7.1176 109a 0.2303 1.37
96a -6.7790 108a 0.1167 5.85
96a -6.7790 109a 0.2303 9.17
96a -6.7790 110a 0.4046 1.05
96a -6.7790 115a 0.9201 1.34

74 singlet∆E (eV): 6.41Osc. strength : 4.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3873 101a -1.0971 1.15
94a -7.2734 105a -0.1684 9.2
94a -7.2734 106a -0.1544 16.57
94a -7.2734 107a -0.0910 1.19
95a -7.1176 105a -0.1684 15.13
95a -7.1176 106a -0.1544 32.65
95a -7.1176 107a -0.0910 11.16

75 singlet∆E (eV): 6.42Osc. strength : 4.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5434 102a -0.8860 1.48
90a -8.3873 101a -1.0971 12.02
93a -7.3916 106a -0.1544 3.37
94a -7.2734 106a -0.1544 6.76
94a -7.2734 107a -0.0910 4.25
95a -7.1176 105a -0.1684 5.31
95a -7.1176 106a -0.1544 17.21
95a -7.1176 107a -0.0910 25.26
95a -7.1176 110a 0.4046 1.09
96a -6.7790 106a -0.1544 1.96

76 singlet∆E (eV): 6.43Osc. strength : 4.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3873 101a -1.0971 2.86
94a -7.2734 105a -0.1684 1.11
94a -7.2734 107a -0.0910 1.03
95a -7.1176 106a -0.1544 1.62
95a -7.1176 107a -0.0910 7.41
96a -6.7790 108a 0.1167 2.03
96a -6.7790 109a 0.2303 14.78
97a -6.7017 110a 0.4046 1.12
97a -6.7017 111a 0.6452 1.62
97a -6.7017 112a 0.6753 1.37

77 singlet∆E (eV): 6.44Osc. strength : 3.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5434 102a -0.8860 2.03
90a -8.3873 101a -1.0971 25.84
93a -7.3916 104a -0.5181 2.46
94a -7.2734 107a -0.0910 2.61
95a -7.1176 107a -0.0910 1.87
96a -6.7790 109a 0.2303 7.78
97a -6.7017 109a 0.2303 7.11
97a -6.7017 110a 0.4046 13.28
97a -6.7017 114a 0.7868 2.89
97a -6.7017 115a 0.9201 2.71

78 singlet∆E (eV): 6.45Osc. strength : 6.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5434 102a -0.8860 1.9
90a -8.3873 101a -1.0971 22.24
93a -7.3916 104a -0.5181 2.71
94a -7.2734 107a -0.0910 1.31
95a -7.1176 107a -0.0910 2.23
97a -6.7017 109a 0.2303 6.29
97a -6.7017 110a 0.4046 15.81
97a -6.7017 114a 0.7868 5.79
97a -6.7017 115a 0.9201 2.62
97a -6.7017 116a 0.9879 4.12

79 singlet∆E (eV): 6.50Osc. strength : 8.61E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7017 108a 0.1167 2.19
97a -6.7017 109a 0.2303 27.53
97a -6.7017 110a 0.4046 10.18
97a -6.7017 113a 0.7266 7.14
97a -6.7017 114a 0.7868 1.68
97a -6.7017 115a 0.9201 1.67
98a -6.6899 109a 0.2303 18.27
98a -6.6899 110a 0.4046 16.86
98a -6.6899 113a 0.7266 4.22

80 singlet∆E (eV): 6.51Osc. strength : 3.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 105a -0.1684 4.27
94a -7.2734 106a -0.1544 1.66
96a -6.7790 108a 0.1167 2.1
96a -6.7790 109a 0.2303 3.5
96a -6.7790 110a 0.4046 5.69
97a -6.7017 109a 0.2303 9.05
97a -6.7017 110a 0.4046 15.34
97a -6.7017 113a 0.7266 1.69
98a -6.6899 108a 0.1167 1.18
98a -6.6899 109a 0.2303 5.09

81 singlet∆E (eV): 6.52Osc. strength : 3.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 105a -0.1684 14.91
93a -7.3916 106a -0.1544 11.44
93a -7.3916 107a -0.0910 1.4
94a -7.2734 106a -0.1544 1.48
94a -7.2734 107a -0.0910 2.7
95a -7.1176 105a -0.1684 1.46
95a -7.1176 107a -0.0910 2.31
95a -7.1176 110a 0.4046 2.76
96a -6.7790 110a 0.4046 1.04
96a -6.7790 114a 0.7868 1.17

82 singlet∆E (eV): 6.54Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 105a -0.1684 5.56
93a -7.3916 106a -0.1544 40.47
93a -7.3916 107a -0.0910 1.36
94a -7.2734 106a -0.1544 7.74
96a -6.7790 110a 0.4046 11.88
96a -6.7790 114a 0.7868 1.04
98a -6.6899 109a 0.2303 1.19
99a -6.5031 106a -0.1544 1.85
99a -6.5031 111a 0.6452 2.29
99a -6.5031 114a 0.7868 3.62

83 singlet∆E (eV): 6.55Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 105a -0.1684 2.92
93a -7.3916 106a -0.1544 4.85
93a -7.3916 107a -0.0910 5.73
94a -7.2734 105a -0.1684 2.18
94a -7.2734 107a -0.0910 2.39
95a -7.1176 110a 0.4046 1.13
96a -6.7790 109a 0.2303 1.74
96a -6.7790 110a 0.4046 27.2
96a -6.7790 112a 0.6753 1.52
96a -6.7790 113a 0.7266 1.66

84 singlet∆E (eV): 6.56Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3873 101a -1.0971 1.85
93a -7.3916 105a -0.1684 4.16
93a -7.3916 106a -0.1544 8.56
93a -7.3916 107a -0.0910 5.61
94a -7.2734 107a -0.0910 6.99
95a -7.1176 108a 0.1167 2.61
96a -6.7790 108a 0.1167 1.63
96a -6.7790 109a 0.2303 2.25
96a -6.7790 110a 0.4046 9.06
97a -6.7017 110a 0.4046 1.04

85 singlet∆E (eV): 6.58Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 105a -0.1684 13.86
93a -7.3916 106a -0.1544 9.88
93a -7.3916 107a -0.0910 20.41
94a -7.2734 105a -0.1684 2.19
94a -7.2734 107a -0.0910 5.64
96a -6.7790 108a 0.1167 1.06
96a -6.7790 109a 0.2303 2.3
96a -6.7790 112a 0.6753 1.02
99a -6.5031 107a -0.0910 1.29
99a -6.5031 110a 0.4046 1.16

86 singlet∆E (eV): 6.60Osc. strength : 3.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 105a -0.1684 1.44
94a -7.2734 105a -0.1684 1.02
94a -7.2734 107a -0.0910 1.68
94a -7.2734 110a 0.4046 1.04
96a -6.7790 106a -0.1544 1.05
96a -6.7790 110a 0.4046 13.15
96a -6.7790 113a 0.7266 1.12
99a -6.5031 111a 0.6452 5.8
99a -6.5031 112a 0.6753 14.98
99a -6.5031 113a 0.7266 16.3

87 singlet∆E (eV): 6.62Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 105a -0.1684 1.85
93a -7.3916 107a -0.0910 1.89
96a -6.7790 108a 0.1167 1.72
96a -6.7790 113a 0.7266 1.96
97a -6.7017 110a 0.4046 2.41
99a -6.5031 111a 0.6452 2.32
99a -6.5031 112a 0.6753 9.01
99a -6.5031 113a 0.7266 45.84
99a -6.5031 114a 0.7868 9.08
99a -6.5031 116a 0.9879 4.43

88 singlet∆E (eV): 6.63Osc. strength : 2.70E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3873 101a -1.0971 1.17
93a -7.3916 105a -0.1684 1.78
93a -7.3916 106a -0.1544 5.82
93a -7.3916 107a -0.0910 7.85
94a -7.2734 105a -0.1684 9.86
94a -7.2734 107a -0.0910 20.86
94a -7.2734 110a 0.4046 2.81
95a -7.1176 107a -0.0910 3.27
95a -7.1176 108a 0.1167 4.26
95a -7.1176 109a 0.2303 1.05

89 singlet∆E (eV): 6.65Osc. strength : 2.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 105a -0.1684 1.09
94a -7.2734 105a -0.1684 1.12
95a -7.1176 108a 0.1167 1.03
95a -7.1176 109a 0.2303 1.64
96a -6.7790 110a 0.4046 4.48
96a -6.7790 111a 0.6452 6.43
96a -6.7790 112a 0.6753 2.11
97a -6.7017 111a 0.6452 1.39
98a -6.6899 111a 0.6452 2.46
99a -6.5031 111a 0.6452 1.38

90 singlet∆E (eV): 6.65Osc. strength : 2.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3681 101a -1.0971 4.06
92a -8.3033 101a -1.0971 24.8
92a -8.3033 102a -0.8860 57.68
92a -8.3033 104a -0.5181 6.16

91 singlet∆E (eV): 6.68Osc. strength : 3.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5434 101a -1.0971 1.43
90a -8.3873 102a -0.8860 1.05
93a -7.3916 107a -0.0910 10.29
94a -7.2734 108a 0.1167 10.03
94a -7.2734 111a 0.6452 1.1
95a -7.1176 108a 0.1167 35.88
95a -7.1176 111a 0.6452 1.51
96a -6.7790 111a 0.6452 2
96a -6.7790 112a 0.6753 4.01
99a -6.5031 111a 0.6452 1.27

92 singlet∆E (eV): 6.69Osc. strength : 2.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 105a -0.1684 1.38
93a -7.3916 107a -0.0910 4.57
94a -7.2734 107a -0.0910 1.41
94a -7.2734 109a 0.2303 1.7
95a -7.1176 108a 0.1167 11.8
95a -7.1176 109a 0.2303 4.12
96a -6.7790 112a 0.6753 4.36
98a -6.6899 112a 0.6753 1.9
99a -6.5031 113a 0.7266 1.5
99a -6.5031 114a 0.7868 5.86

93 singlet∆E (eV): 6.71Osc. strength : 6.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5434 101a -1.0971 1.88
91a -8.3681 101a -1.0971 9.17
91a -8.3681 102a -0.8860 28.9
91a -8.3681 104a -0.5181 3.04
93a -7.3916 105a -0.1684 1.28
93a -7.3916 107a -0.0910 2.36
94a -7.2734 105a -0.1684 2.8
94a -7.2734 107a -0.0910 4.37
94a -7.2734 109a 0.2303 7.68
95a -7.1176 108a 0.1167 1.4

94 singlet∆E (eV): 6.72Osc. strength : 4.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3681 101a -1.0971 11.65
91a -8.3681 102a -0.8860 35.83
91a -8.3681 104a -0.5181 3.61
93a -7.3916 105a -0.1684 1.14
93a -7.3916 107a -0.0910 1.49
94a -7.2734 105a -0.1684 3.47
94a -7.2734 107a -0.0910 3.38
94a -7.2734 109a 0.2303 8.96
95a -7.1176 109a 0.2303 18.5
100a -6.1097 119a 1.2264 1.43

95 singlet∆E (eV): 6.74Osc. strength : 1.09E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5434 101a -1.0971 4.1
90a -8.3873 102a -0.8860 4.06
90a -8.3873 103a -0.6945 2.05
91a -8.3681 102a -0.8860 1.05
93a -7.3916 103a -0.6945 1
94a -7.2734 108a 0.1167 3.03
94a -7.2734 109a 0.2303 1.99
96a -6.7790 109a 0.2303 2.06
96a -6.7790 110a 0.4046 2.6
96a -6.7790 112a 0.6753 1.3

96 singlet∆E (eV): 6.76Osc. strength : 6.63E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5434 101a -1.0971 24.27
90a -8.3873 102a -0.8860 6.12
92a -8.3033 101a -1.0971 1.59
93a -7.3916 103a -0.6945 3.43
93a -7.3916 108a 0.1167 1.1
94a -7.2734 104a -0.5181 1.53
95a -7.1176 108a 0.1167 1.64
96a -6.7790 112a 0.6753 1.37
97a -6.7017 110a 0.4046 1.14
97a -6.7017 111a 0.6452 1.75

97 singlet∆E (eV): 6.76Osc. strength : 8.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7790 112a 0.6753 1.27
96a -6.7790 113a 0.7266 1.27
96a -6.7790 114a 0.7868 3.76
96a -6.7790 116a 0.9879 2.18
97a -6.7017 111a 0.6452 3.06
98a -6.6899 111a 0.6452 2.89
98a -6.6899 113a 0.7266 1.8
98a -6.6899 114a 0.7868 2.8
98a -6.6899 116a 0.9879 1.11
99a -6.5031 111a 0.6452 4.09

98 singlet∆E (eV): 6.78Osc. strength : 4.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3873 103a -0.6945 3.41
93a -7.3916 107a -0.0910 1.44
94a -7.2734 108a 0.1167 6.53
96a -6.7790 113a 0.7266 4.46
97a -6.7017 108a 0.1167 1.17
97a -6.7017 109a 0.2303 2.24
97a -6.7017 110a 0.4046 3.81
97a -6.7017 111a 0.6452 18.78
97a -6.7017 112a 0.6753 2.18
97a -6.7017 113a 0.7266 5.93

99 singlet∆E (eV): 6.79Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3873 103a -0.6945 1.62
93a -7.3916 105a -0.1684 5.4
93a -7.3916 107a -0.0910 8.59
94a -7.2734 108a 0.1167 31.45
95a -7.1176 108a 0.1167 1.66
96a -6.7790 113a 0.7266 1.73
97a -6.7017 109a 0.2303 3.03
97a -6.7017 112a 0.6753 1.54
97a -6.7017 113a 0.7266 1.73
97a -6.7017 114a 0.7868 1.01

100 singlet∆E (eV): 6.80Osc. strength : 7.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5434 101a -1.0971 5.48
93a -7.3916 108a 0.1167 9.63
94a -7.2734 109a 0.2303 2.16
94a -7.2734 112a 0.6753 1.02
95a -7.1176 111a 0.6452 2.01
95a -7.1176 112a 0.6753 1.45
96a -6.7790 111a 0.6452 17.8
96a -6.7790 112a 0.6753 1.26
96a -6.7790 113a 0.7266 2.55
96a -6.7790 114a 0.7868 1.24

101 singlet∆E (eV): 6.81Osc. strength : 8.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3873 101a -1.0971 1.02
90a -8.3873 102a -0.8860 11.39
90a -8.3873 103a -0.6945 9.19
93a -7.3916 108a 0.1167 6.66
94a -7.2734 108a 0.1167 8.03
96a -6.7790 111a 0.6452 1.99
96a -6.7790 113a 0.7266 6.26
96a -6.7790 114a 0.7868 2.24
97a -6.7017 112a 0.6753 1.36
98a -6.6899 111a 0.6452 5.12

102 singlet∆E (eV): 6.81Osc. strength : 4.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5434 101a -1.0971 17.24
90a -8.3873 102a -0.8860 16.6
90a -8.3873 103a -0.6945 10.97
92a -8.3033 103a -0.6945 1.42
92a -8.3033 104a -0.5181 1.36
93a -7.3916 110a 0.4046 1.07
94a -7.2734 108a 0.1167 1.47
94a -7.2734 109a 0.2303 1.6
95a -7.1176 110a 0.4046 1.47
96a -6.7790 113a 0.7266 3.04

103 singlet∆E (eV): 6.82Osc. strength : 2.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5434 101a -1.0971 2.94
94a -7.2734 115a 0.9201 1
95a -7.1176 115a 0.9201 1.88
96a -6.7790 112a 0.6753 3.72
97a -6.7017 109a 0.2303 1.11
97a -6.7017 113a 0.7266 4.63
98a -6.6899 112a 0.6753 6.84
98a -6.6899 113a 0.7266 6.83
99a -6.5031 112a 0.6753 1.59
99a -6.5031 114a 0.7868 5.35

104 singlet∆E (eV): 6.82Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3873 103a -0.6945 1.03
93a -7.3916 108a 0.1167 3.83
93a -7.3916 110a 0.4046 1.66
94a -7.2734 108a 0.1167 1.3
95a -7.1176 110a 0.4046 7.65
96a -6.7790 111a 0.6452 10.4
97a -6.7017 113a 0.7266 2.92
97a -6.7017 114a 0.7868 1.75
98a -6.6899 111a 0.6452 1.68
98a -6.6899 114a 0.7868 1

105 singlet∆E (eV): 6.83Osc. strength : 8.63E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3873 102a -0.8860 1.33
96a -6.7790 111a 0.6452 1.65
96a -6.7790 112a 0.6753 1.24
97a -6.7017 108a 0.1167 1.92
97a -6.7017 109a 0.2303 1.67
97a -6.7017 110a 0.4046 4.15
97a -6.7017 111a 0.6452 2.49
97a -6.7017 112a 0.6753 11.02
97a -6.7017 113a 0.7266 29.39
97a -6.7017 116a 0.9879 3.82

106 singlet∆E (eV): 6.84Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3873 102a -0.8860 1.36
93a -7.3916 108a 0.1167 1.23
94a -7.2734 108a 0.1167 3.71
94a -7.2734 109a 0.2303 1.3
95a -7.1176 110a 0.4046 1.86
96a -6.7790 112a 0.6753 7.82
96a -6.7790 113a 0.7266 1.47
96a -6.7790 116a 0.9879 1.8
97a -6.7017 112a 0.6753 6.62
98a -6.6899 111a 0.6452 1.83

107 singlet∆E (eV): 6.85Osc. strength : 7.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3873 102a -0.8860 3.16
93a -7.3916 108a 0.1167 13.6
95a -7.1176 110a 0.4046 4.1
95a -7.1176 114a 0.7868 1.15
96a -6.7790 111a 0.6452 16.11
96a -6.7790 112a 0.6753 5.57
96a -6.7790 113a 0.7266 1.42
97a -6.7017 111a 0.6452 1.88
97a -6.7017 114a 0.7868 1.22
98a -6.6899 110a 0.4046 1.5

108 singlet∆E (eV): 6.87Osc. strength : 2.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5434 101a -1.0971 2.79
89a -8.5434 102a -0.8860 1.25
90a -8.3873 102a -0.8860 4.64
90a -8.3873 103a -0.6945 1
92a -8.3033 103a -0.6945 13.04
92a -8.3033 104a -0.5181 8.33
96a -6.7790 111a 0.6452 1.21
96a -6.7790 112a 0.6753 7.43
96a -6.7790 114a 0.7868 2.36
96a -6.7790 116a 0.9879 1.91

109 singlet∆E (eV): 6.87Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5434 101a -1.0971 1.25
92a -8.3033 103a -0.6945 6.15
92a -8.3033 104a -0.5181 4.28
93a -7.3916 108a 0.1167 11.9
94a -7.2734 107a -0.0910 1.21
94a -7.2734 109a 0.2303 4.52
94a -7.2734 110a 0.4046 1.49
95a -7.1176 109a 0.2303 4.12
95a -7.1176 110a 0.4046 9.85
96a -6.7790 113a 0.7266 3.42

110 singlet∆E (eV): 6.88Osc. strength : 5.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5434 101a -1.0971 2.61
89a -8.5434 102a -0.8860 1.12
91a -8.3681 103a -0.6945 1.29
91a -8.3681 104a -0.5181 1.05
92a -8.3033 101a -1.0971 1.02
92a -8.3033 102a -0.8860 1.41
92a -8.3033 103a -0.6945 27.72
92a -8.3033 104a -0.5181 18.01
93a -7.3916 108a 0.1167 6.05
94a -7.2734 109a 0.2303 1.21

111 singlet∆E (eV): 6.89Osc. strength : 2.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5434 101a -1.0971 1.03
90a -8.3873 102a -0.8860 1.76
90a -8.3873 103a -0.6945 1.99
93a -7.3916 108a 0.1167 2.83
93a -7.3916 110a 0.4046 1.03
93a -7.3916 111a 0.6452 1.09
94a -7.2734 109a 0.2303 6.26
94a -7.2734 110a 0.4046 3.41
95a -7.1176 109a 0.2303 4.29
95a -7.1176 110a 0.4046 11.97

112 singlet∆E (eV): 6.89Osc. strength : 3.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5434 101a -1.0971 1.01
90a -8.3873 103a -0.6945 3.06
93a -7.3916 108a 0.1167 5.8
94a -7.2734 109a 0.2303 1.05
94a -7.2734 110a 0.4046 1.08
95a -7.1176 110a 0.4046 4.09
96a -6.7790 110a 0.4046 2.13
96a -6.7790 111a 0.6452 4.97
96a -6.7790 112a 0.6753 7.16
96a -6.7790 113a 0.7266 1.09

113 singlet∆E (eV): 6.92Osc. strength : 4.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5434 102a -0.8860 12.05
90a -8.3873 101a -1.0971 2.01
90a -8.3873 102a -0.8860 1.9
90a -8.3873 103a -0.6945 1.27
93a -7.3916 110a 0.4046 4.09
94a -7.2734 109a 0.2303 3.87
95a -7.1176 113a 0.7266 1.33
96a -6.7790 111a 0.6452 1.77
96a -6.7790 113a 0.7266 3.1
97a -6.7017 110a 0.4046 1.18

114 singlet∆E (eV): 6.92Osc. strength : 8.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5434 102a -0.8860 5.18
89a -8.5434 103a -0.6945 1.34
90a -8.3873 101a -1.0971 1.13
90a -8.3873 103a -0.6945 6.87
93a -7.3916 109a 0.2303 3.03
93a -7.3916 110a 0.4046 4.9
94a -7.2734 106a -0.1544 2.34
95a -7.1176 111a 0.6452 1.83
96a -6.7790 110a 0.4046 1.19
96a -6.7790 112a 0.6753 2.22

115 singlet∆E (eV): 6.92Osc. strength : 4.15E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5434 101a -1.0971 1.49
90a -8.3873 102a -0.8860 5.27
90a -8.3873 103a -0.6945 6.39
91a -8.3681 104a -0.5181 1.16
93a -7.3916 106a -0.1544 1.13
93a -7.3916 109a 0.2303 4.05
93a -7.3916 110a 0.4046 11.08
94a -7.2734 106a -0.1544 11.45
94a -7.2734 111a 0.6452 2.05
95a -7.1176 106a -0.1544 4.64

116 singlet∆E (eV): 6.93Osc. strength : 1.95E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5434 102a -0.8860 3.74
90a -8.3873 102a -0.8860 9.19
90a -8.3873 103a -0.6945 7.71
92a -8.3033 103a -0.6945 1.48
94a -7.2734 106a -0.1544 7.2
95a -7.1176 106a -0.1544 2.14
96a -6.7790 110a 0.4046 1.18
96a -6.7790 113a 0.7266 4.15
96a -6.7790 114a 0.7868 6.29
97a -6.7017 110a 0.4046 1.06

117 singlet∆E (eV): 6.94Osc. strength : 6.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3873 102a -0.8860 3.61
90a -8.3873 103a -0.6945 12.67
94a -7.2734 106a -0.1544 2.54
94a -7.2734 108a 0.1167 1.58
96a -6.7790 111a 0.6452 1.48
96a -6.7790 112a 0.6753 2.67
96a -6.7790 113a 0.7266 8.8
96a -6.7790 115a 0.9201 1.58
97a -6.7017 110a 0.4046 2.37
97a -6.7017 111a 0.6452 1.32

118 singlet∆E (eV): 6.95Osc. strength : 2.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5434 101a -1.0971 1.6
89a -8.5434 102a -0.8860 45.1
89a -8.5434 103a -0.6945 2.33
90a -8.3873 101a -1.0971 3.7
90a -8.3873 102a -0.8860 2.41
90a -8.3873 103a -0.6945 6.05
91a -8.3681 104a -0.5181 2.07
94a -7.2734 109a 0.2303 4.01
95a -7.1176 109a 0.2303 2.21
96a -6.7790 111a 0.6452 1.95

119 singlet∆E (eV): 6.96Osc. strength : 2.29E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5434 102a -0.8860 1.87
89a -8.5434 103a -0.6945 3.12
91a -8.3681 103a -0.6945 1.63
91a -8.3681 104a -0.5181 5.11
93a -7.3916 109a 0.2303 4.35
93a -7.3916 110a 0.4046 2.24
94a -7.2734 106a -0.1544 3.22
95a -7.1176 106a -0.1544 1.16
95a -7.1176 111a 0.6452 1.52
96a -6.7790 107a -0.0910 1.14

120 singlet∆E (eV): 6.97Osc. strength : 1.71E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5434 102a -0.8860 3.45
90a -8.3873 103a -0.6945 6.62
93a -7.3916 108a 0.1167 4.37
94a -7.2734 106a -0.1544 3.57
94a -7.2734 109a 0.2303 7.88
95a -7.1176 106a -0.1544 1.29
95a -7.1176 109a 0.2303 3.44
95a -7.1176 110a 0.4046 2.31
96a -6.7790 111a 0.6452 2
96a -6.7790 112a 0.6753 1.13

121 singlet∆E (eV): 6.97Osc. strength : 4.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3681 101a -1.0971 1.05
91a -8.3681 102a -0.8860 1.83
91a -8.3681 103a -0.6945 11.95
91a -8.3681 104a -0.5181 26.29
97a -6.7017 111a 0.6452 7.71
97a -6.7017 112a 0.6753 13.36
97a -6.7017 116a 0.9879 1.96
97a -6.7017 117a 1.0017 2
97a -6.7017 118a 1.1528 1.97
98a -6.6899 111a 0.6452 3.18

122 singlet∆E (eV): 6.97Osc. strength : 6.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3873 103a -0.6945 1.49
91a -8.3681 102a -0.8860 1.68
91a -8.3681 103a -0.6945 12.28
91a -8.3681 104a -0.5181 25.57
92a -8.3033 104a -0.5181 1.09
94a -7.2734 109a 0.2303 1.03
96a -6.7790 111a 0.6452 2.38
96a -6.7790 114a 0.7868 6.04
97a -6.7017 111a 0.6452 5.26
97a -6.7017 112a 0.6753 8.37

123 singlet∆E (eV): 6.99Osc. strength : 3.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 108a 0.1167 3.45
93a -7.3916 109a 0.2303 5.99
93a -7.3916 110a 0.4046 1.11
93a -7.3916 113a 0.7266 1.18
94a -7.2734 109a 0.2303 14.94
94a -7.2734 110a 0.4046 4.31
95a -7.1176 109a 0.2303 8.33
95a -7.1176 110a 0.4046 14.43
95a -7.1176 113a 0.7266 2.03
96a -6.7790 111a 0.6452 2

124 singlet∆E (eV): 7.01Osc. strength : 7.24E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5434 103a -0.6945 1.47
96a -6.7790 111a 0.6452 1.22
96a -6.7790 112a 0.6753 5.31
96a -6.7790 113a 0.7266 1.16
96a -6.7790 117a 1.0017 1.03
97a -6.7017 111a 0.6452 2.92
97a -6.7017 112a 0.6753 8.49
97a -6.7017 113a 0.7266 1.62
97a -6.7017 120a 1.2921 1.18
97a -6.7017 123a 1.6455 1.96

125 singlet∆E (eV): 7.02Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7790 112a 0.6753 1.23
97a -6.7017 111a 0.6452 11.71
97a -6.7017 114a 0.7868 3.06
97a -6.7017 115a 0.9201 3.53
97a -6.7017 116a 0.9879 11.55
97a -6.7017 117a 1.0017 28.94
97a -6.7017 118a 1.1528 6.08
97a -6.7017 120a 1.2921 1.99
98a -6.6899 112a 0.6753 4.79
98a -6.6899 113a 0.7266 1.79

126 singlet∆E (eV): 7.04Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5434 102a -0.8860 3.08
89a -8.5434 103a -0.6945 38.72
90a -8.3873 104a -0.5181 8.71
91a -8.3681 104a -0.5181 1.23
93a -7.3916 109a 0.2303 2.94
93a -7.3916 110a 0.4046 5.66
94a -7.2734 106a -0.1544 1.79
95a -7.1176 112a 0.6753 1.67
95a -7.1176 113a 0.7266 1.35
96a -6.7790 114a 0.7868 3.53

127 singlet∆E (eV): 7.06Osc. strength : 2.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5434 102a -0.8860 1.6
93a -7.3916 109a 0.2303 8.04
94a -7.2734 108a 0.1167 1.84
95a -7.1176 111a 0.6452 1.22
96a -6.7790 117a 1.0017 2.14
97a -6.7017 114a 0.7868 1.51
98a -6.6899 114a 0.7868 2.23
99a -6.5031 115a 0.9201 2.06
99a -6.5031 116a 0.9879 2.09
99a -6.5031 119a 1.2264 2.28

128 singlet∆E (eV): 7.06Osc. strength : 5.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5434 103a -0.6945 1.99
96a -6.7790 111a 0.6452 2.58
96a -6.7790 113a 0.7266 22.2
97a -6.7017 111a 0.6452 1.78
97a -6.7017 113a 0.7266 12.55
97a -6.7017 116a 0.9879 1.23
97a -6.7017 117a 1.0017 2.39
98a -6.6899 111a 0.6452 4.54
98a -6.6899 112a 0.6753 1.05
98a -6.6899 113a 0.7266 29.91

129 singlet∆E (eV): 7.08Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5434 103a -0.6945 7.76
93a -7.3916 109a 0.2303 7.62
93a -7.3916 110a 0.4046 4.46
95a -7.1176 114a 0.7868 1.16
96a -6.7790 112a 0.6753 2
96a -6.7790 116a 0.9879 3.92
96a -6.7790 117a 1.0017 10.96
97a -6.7017 114a 0.7868 1.1
99a -6.5031 115a 0.9201 1.42
99a -6.5031 116a 0.9879 1.62

130 singlet∆E (eV): 7.10Osc. strength : 2.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5434 103a -0.6945 26.57
89a -8.5434 104a -0.5181 1.41
90a -8.3873 104a -0.5181 40.94
93a -7.3916 109a 0.2303 1.99
95a -7.1176 113a 0.7266 1.02
96a -6.7790 112a 0.6753 1
96a -6.7790 114a 0.7868 1.45
96a -6.7790 116a 0.9879 2.55
96a -6.7790 117a 1.0017 2.02
99a -6.5031 116a 0.9879 2.37

131 singlet∆E (eV): 7.11Osc. strength : 3.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3873 104a -0.5181 23.49
93a -7.3916 109a 0.2303 8.64
94a -7.2734 110a 0.4046 14
95a -7.1176 110a 0.4046 3.28
95a -7.1176 112a 0.6753 1.64
96a -6.7790 112a 0.6753 1.12
96a -6.7790 114a 0.7868 1.91
96a -6.7790 115a 0.9201 1.14
96a -6.7790 116a 0.9879 1.58
96a -6.7790 118a 1.1528 1.08

132 singlet∆E (eV): 7.11Osc. strength : 2.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5434 103a -0.6945 1.29
90a -8.3873 104a -0.5181 8.54
91a -8.3681 106a -0.1544 3.24
93a -7.3916 109a 0.2303 12.52
93a -7.3916 112a 0.6753 1.33
94a -7.2734 110a 0.4046 38.49
94a -7.2734 112a 0.6753 1.64
95a -7.1176 110a 0.4046 5.68
95a -7.1176 113a 0.7266 1.17
96a -6.7790 106a -0.1544 1.58

133 singlet∆E (eV): 7.15Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2734 108a 0.1167 1.72
94a -7.2734 110a 0.4046 1.17
94a -7.2734 111a 0.6452 3.78
94a -7.2734 112a 0.6753 1
95a -7.1176 111a 0.6452 5.29
95a -7.1176 112a 0.6753 1.49
95a -7.1176 113a 0.7266 4.82
95a -7.1176 115a 0.9201 2.08
95a -7.1176 117a 1.0017 1.35
96a -6.7790 111a 0.6452 1.32

134 singlet∆E (eV): 7.15Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 108a 0.1167 1.65
93a -7.3916 109a 0.2303 7.99
94a -7.2734 108a 0.1167 3.86
94a -7.2734 111a 0.6452 7.4
94a -7.2734 112a 0.6753 3.49
94a -7.2734 113a 0.7266 1.05
95a -7.1176 108a 0.1167 1.1
95a -7.1176 111a 0.6452 33.59
95a -7.1176 114a 0.7868 3.24
96a -6.7790 114a 0.7868 2.3

135 singlet∆E (eV): 7.16Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3033 105a -0.1684 1.03
93a -7.3916 110a 0.4046 1.33
93a -7.3916 115a 0.9201 1.56
94a -7.2734 110a 0.4046 1.52
94a -7.2734 111a 0.6452 2.48
95a -7.1176 112a 0.6753 19.98
96a -6.7790 115a 0.9201 4.44
96a -6.7790 116a 0.9879 1.58
96a -6.7790 117a 1.0017 7.52
96a -6.7790 118a 1.1528 1.39

136 singlet∆E (eV): 7.17Osc. strength : 2.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 110a 0.4046 1.89
95a -7.1176 111a 0.6452 1.88
95a -7.1176 114a 0.7868 1.39
96a -6.7790 115a 0.9201 16.26
96a -6.7790 116a 0.9879 1.03
96a -6.7790 119a 1.2264 2.45
97a -6.7017 115a 0.9201 2.15
98a -6.6899 115a 0.9201 2.44
99a -6.5031 115a 0.9201 3.59
99a -6.5031 116a 0.9879 1.23

137 singlet∆E (eV): 7.17Osc. strength : 4.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 110a 0.4046 13.76
94a -7.2734 110a 0.4046 3.78
94a -7.2734 112a 0.6753 1.56
95a -7.1176 110a 0.4046 1.17
95a -7.1176 112a 0.6753 6.27
95a -7.1176 113a 0.7266 3.54
96a -6.7790 115a 0.9201 8.46
96a -6.7790 117a 1.0017 10.72
96a -6.7790 119a 1.2264 1.37
99a -6.5031 118a 1.1528 8.02

138 singlet∆E (eV): 7.18Osc. strength : 9.49E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 109a 0.2303 1.01
94a -7.2734 110a 0.4046 2.79
94a -7.2734 112a 0.6753 2.49
94a -7.2734 113a 0.7266 2.52
95a -7.1176 112a 0.6753 25.25
95a -7.1176 113a 0.7266 12.94
96a -6.7790 115a 0.9201 9.04
96a -6.7790 117a 1.0017 4.45
96a -6.7790 118a 1.1528 1.34
96a -6.7790 119a 1.2264 1.24

139 singlet∆E (eV): 7.20Osc. strength : 6.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5434 104a -0.5181 45.85
90a -8.3873 103a -0.6945 1.67
93a -7.3916 110a 0.4046 6.62
94a -7.2734 111a 0.6452 2.35
94a -7.2734 113a 0.7266 1.25
95a -7.1176 113a 0.7266 4.58
96a -6.7790 117a 1.0017 1.17
99a -6.5031 119a 1.2264 1.12
99a -6.5031 120a 1.2921 8.83
99a -6.5031 121a 1.3331 1.27

140 singlet∆E (eV): 7.21Osc. strength : 3.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5434 104a -0.5181 31.02
90a -8.3873 103a -0.6945 1.34
90a -8.3873 104a -0.5181 1
93a -7.3916 109a 0.2303 2.34
93a -7.3916 110a 0.4046 1.23
94a -7.2734 111a 0.6452 1.61
94a -7.2734 113a 0.7266 2.49
95a -7.1176 113a 0.7266 5.54
96a -6.7790 115a 0.9201 1.12
96a -6.7790 116a 0.9879 2.87

141 singlet∆E (eV): 7.21Osc. strength : 5.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 108a 0.1167 1.29
95a -7.1176 111a 0.6452 5.28
95a -7.1176 112a 0.6753 7.8
95a -7.1176 113a 0.7266 4.93
95a -7.1176 114a 0.7868 4.21
95a -7.1176 116a 0.9879 6.91
96a -6.7790 115a 0.9201 1.33
96a -6.7790 117a 1.0017 13.33
96a -6.7790 118a 1.1528 4.19
97a -6.7017 115a 0.9201 2.22

142 singlet∆E (eV): 7.22Osc. strength : 5.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5434 104a -0.5181 1.94
91a -8.3681 106a -0.1544 1.77
92a -8.3033 105a -0.1684 1.72
93a -7.3916 109a 0.2303 3.2
93a -7.3916 110a 0.4046 2.96
94a -7.2734 112a 0.6753 2.4
94a -7.2734 113a 0.7266 8.35
95a -7.1176 111a 0.6452 1.6
95a -7.1176 112a 0.6753 1.46
95a -7.1176 113a 0.7266 17.14

143 singlet∆E (eV): 7.24Osc. strength : 6.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 109a 0.2303 1.57
96a -6.7790 118a 1.1528 1.15
97a -6.7017 112a 0.6753 3.92
97a -6.7017 113a 0.7266 4.46
97a -6.7017 115a 0.9201 28.53
97a -6.7017 116a 0.9879 10
97a -6.7017 117a 1.0017 2.84
97a -6.7017 119a 1.2264 1.38
98a -6.6899 112a 0.6753 1.56
98a -6.6899 113a 0.7266 1.48

144 singlet∆E (eV): 7.27Osc. strength : 1.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3681 106a -0.1544 1.5
93a -7.3916 110a 0.4046 2.52
93a -7.3916 112a 0.6753 1.39
94a -7.2734 111a 0.6452 1.34
95a -7.1176 111a 0.6452 1.74
95a -7.1176 113a 0.7266 1.32
95a -7.1176 114a 0.7868 4.03
95a -7.1176 115a 0.9201 1.22
96a -6.7790 118a 1.1528 7.97
96a -6.7790 120a 1.2921 1.76

145 singlet∆E (eV): 7.28Osc. strength : 8.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5434 104a -0.5181 1.07
92a -8.3033 105a -0.1684 4.25
93a -7.3916 109a 0.2303 1.57
93a -7.3916 110a 0.4046 4.28
94a -7.2734 111a 0.6452 12.24
94a -7.2734 113a 0.7266 1.69
94a -7.2734 114a 0.7868 2.69
94a -7.2734 116a 0.9879 1.17
95a -7.1176 111a 0.6452 6.52
95a -7.1176 114a 0.7868 3.27

146 singlet∆E (eV): 7.29Osc. strength : 2.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 111a 0.6452 8.53
94a -7.2734 109a 0.2303 1.87
94a -7.2734 112a 0.6753 21.59
94a -7.2734 113a 0.7266 1.25
94a -7.2734 114a 0.7868 2.27
94a -7.2734 116a 0.9879 1.91
94a -7.2734 117a 1.0017 1.56
95a -7.1176 114a 0.7868 6.34
95a -7.1176 115a 0.9201 1.33
95a -7.1176 116a 0.9879 6.27

147 singlet∆E (eV): 7.29Osc. strength : 5.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3681 105a -0.1684 1.02
91a -8.3681 106a -0.1544 3.28
91a -8.3681 107a -0.0910 1.01
92a -8.3033 105a -0.1684 54.28
92a -8.3033 106a -0.1544 3.48
92a -8.3033 108a 0.1167 2.26
92a -8.3033 109a 0.2303 1.01
92a -8.3033 110a 0.4046 3.22
92a -8.3033 114a 0.7868 1.25
93a -7.3916 109a 0.2303 1.04

148 singlet∆E (eV): 7.29Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2618 106a -0.1544 2.4
91a -8.3681 105a -0.1684 7.05
91a -8.3681 106a -0.1544 51.9
92a -8.3033 105a -0.1684 1.08
92a -8.3033 106a -0.1544 12.89
94a -7.2734 110a 0.4046 2.31
94a -7.2734 112a 0.6753 1.2
95a -7.1176 113a 0.7266 1.56

149 singlet∆E (eV): 7.31Osc. strength : 3.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3681 106a -0.1544 1.66
92a -8.3033 105a -0.1684 2.29
93a -7.3916 110a 0.4046 1.28
95a -7.1176 114a 0.7868 4.28
96a -6.7790 117a 1.0017 1.52
97a -6.7017 117a 1.0017 1.29
97a -6.7017 119a 1.2264 1.57
98a -6.6899 114a 0.7868 1.16
98a -6.6899 116a 0.9879 1.21
98a -6.6899 117a 1.0017 3.15

150 singlet∆E (eV): 7.32Osc. strength : 1.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2734 111a 0.6452 2.69
94a -7.2734 114a 0.7868 2.04
94a -7.2734 116a 0.9879 1.06
95a -7.1176 117a 1.0017 1.4
96a -6.7790 114a 0.7868 6.04
96a -6.7790 115a 0.9201 8.65
96a -6.7790 116a 0.9879 10.48
96a -6.7790 117a 1.0017 11.83
96a -6.7790 120a 1.2921 1.04
97a -6.7017 114a 0.7868 2.02

151 singlet∆E (eV): 7.32Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 112a 0.6753 2.51
93a -7.3916 114a 0.7868 1.42
93a -7.3916 115a 0.9201 1.8
94a -7.2734 112a 0.6753 1.39
94a -7.2734 117a 1.0017 2.46
95a -7.1176 114a 0.7868 1.46
95a -7.1176 115a 0.9201 2.44
95a -7.1176 116a 0.9879 2.2
95a -7.1176 117a 1.0017 10.91
95a -7.1176 118a 1.1528 2.01

152 singlet∆E (eV): 7.33Osc. strength : 3.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 109a 0.2303 1.05
93a -7.3916 114a 0.7868 1.52
94a -7.2734 112a 0.6753 5.45
94a -7.2734 113a 0.7266 4.63
94a -7.2734 114a 0.7868 2.15
94a -7.2734 115a 0.9201 1.34
95a -7.1176 111a 0.6452 3
95a -7.1176 114a 0.7868 10.35
95a -7.1176 115a 0.9201 1.93
95a -7.1176 116a 0.9879 6.66

153 singlet∆E (eV): 7.35Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3681 105a -0.1684 2.42
91a -8.3681 107a -0.0910 1.3
93a -7.3916 111a 0.6452 1.01
94a -7.2734 111a 0.6452 2.6
94a -7.2734 112a 0.6753 2.87
94a -7.2734 113a 0.7266 2.3
95a -7.1176 114a 0.7868 1.15
95a -7.1176 115a 0.9201 2.74
95a -7.1176 117a 1.0017 1.56
96a -6.7790 115a 0.9201 4.49

154 singlet∆E (eV): 7.35Osc. strength : 6.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3033 105a -0.1684 1.14
93a -7.3916 109a 0.2303 1.48
93a -7.3916 110a 0.4046 2.02
94a -7.2734 111a 0.6452 2.53
94a -7.2734 112a 0.6753 2.37
94a -7.2734 113a 0.7266 2.32
95a -7.1176 113a 0.7266 2.57
95a -7.1176 114a 0.7868 8.3
96a -6.7790 115a 0.9201 1.24
96a -6.7790 116a 0.9879 3.46

155 singlet∆E (eV): 7.36Osc. strength : 3.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3681 105a -0.1684 2.54
91a -8.3681 107a -0.0910 6.4
94a -7.2734 111a 0.6452 2.26
94a -7.2734 112a 0.6753 2.65
94a -7.2734 113a 0.7266 3.98
95a -7.1176 115a 0.9201 3.25
95a -7.1176 117a 1.0017 1.9
96a -6.7790 112a 0.6753 1.23
96a -6.7790 115a 0.9201 2.82
96a -6.7790 116a 0.9879 4.78

156 singlet∆E (eV): 7.36Osc. strength : 2.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3681 105a -0.1684 2.74
91a -8.3681 107a -0.0910 3.22
93a -7.3916 109a 0.2303 1.47
93a -7.3916 110a 0.4046 1.03
93a -7.3916 111a 0.6452 2.67
93a -7.3916 112a 0.6753 3.17
93a -7.3916 115a 0.9201 2.45
93a -7.3916 116a 0.9879 1.7
94a -7.2734 111a 0.6452 4.62
94a -7.2734 112a 0.6753 3.68

157 singlet∆E (eV): 7.37Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2618 106a -0.1544 1.77
90a -8.3873 105a -0.1684 2.91
90a -8.3873 106a -0.1544 2.33
91a -8.3681 105a -0.1684 2.34
91a -8.3681 107a -0.0910 5.95
92a -8.3033 107a -0.0910 1.04
93a -7.3916 111a 0.6452 1.5
94a -7.2734 111a 0.6452 4.75
94a -7.2734 113a 0.7266 1.08
94a -7.2734 114a 0.7868 1.18

158 singlet∆E (eV): 7.37Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3681 105a -0.1684 3.67
91a -8.3681 107a -0.0910 2.09
92a -8.3033 107a -0.0910 1.19
93a -7.3916 113a 0.7266 1.86
93a -7.3916 115a 0.9201 1.45
94a -7.2734 114a 0.7868 1.95
94a -7.2734 116a 0.9879 3.86
95a -7.1176 114a 0.7868 1.69
95a -7.1176 116a 0.9879 2.69
96a -6.7790 115a 0.9201 2.6

159 singlet∆E (eV): 7.38Osc. strength : 7.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2618 106a -0.1544 1.68
90a -8.3873 106a -0.1544 1.81
91a -8.3681 105a -0.1684 12.74
91a -8.3681 106a -0.1544 2.11
91a -8.3681 107a -0.0910 5.68
92a -8.3033 107a -0.0910 3.16
93a -7.3916 111a 0.6452 1.14
93a -7.3916 112a 0.6753 2.94
93a -7.3916 113a 0.7266 1.49
93a -7.3916 114a 0.7868 1.12

160 singlet∆E (eV): 7.39Osc. strength : 2.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 113a 0.7266 1.05
94a -7.2734 111a 0.6452 3.34
94a -7.2734 113a 0.7266 1.08
95a -7.1176 113a 0.7266 2.23
95a -7.1176 114a 0.7868 7.67
95a -7.1176 115a 0.9201 1.94
96a -6.7790 116a 0.9879 1.4
96a -6.7790 118a 1.1528 1.74
96a -6.7790 119a 1.2264 7.65
97a -6.7017 113a 0.7266 1.91

161 singlet∆E (eV): 7.40Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2618 106a -0.1544 2.21
89a -8.5434 108a 0.1167 5.46
90a -8.3873 105a -0.1684 32.68
90a -8.3873 107a -0.0910 9.73
91a -8.3681 105a -0.1684 4.39
92a -8.3033 106a -0.1544 2.48
93a -7.3916 115a 0.9201 1.12
94a -7.2734 110a 0.4046 1.69
95a -7.1176 110a 0.4046 1.23
95a -7.1176 115a 0.9201 1.48

162 singlet∆E (eV): 7.40Osc. strength : 8.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2618 106a -0.1544 2.2
89a -8.5434 108a 0.1167 1.88
90a -8.3873 105a -0.1684 11.48
90a -8.3873 106a -0.1544 2.05
90a -8.3873 107a -0.0910 2.62
91a -8.3681 106a -0.1544 1.01
92a -8.3033 105a -0.1684 1.37
92a -8.3033 106a -0.1544 5.21
94a -7.2734 113a 0.7266 3.22
95a -7.1176 114a 0.7868 1.23

163 singlet∆E (eV): 7.41Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2618 104a -0.5181 1.06
88a -9.2618 106a -0.1544 6.63
91a -8.3681 106a -0.1544 7.59
92a -8.3033 105a -0.1684 3.81
92a -8.3033 106a -0.1544 26.56
96a -6.7790 119a 1.2264 3.7
97a -6.7017 113a 0.7266 1.14
97a -6.7017 115a 0.9201 1.62
97a -6.7017 116a 0.9879 1.63
97a -6.7017 117a 1.0017 1.46

164 singlet∆E (eV): 7.42Osc. strength : 2.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 112a 0.6753 2.24
93a -7.3916 113a 0.7266 7.74
93a -7.3916 115a 0.9201 1.29
94a -7.2734 112a 0.6753 5.66
94a -7.2734 113a 0.7266 7.9
94a -7.2734 114a 0.7868 3.7
94a -7.2734 115a 0.9201 1.96
94a -7.2734 116a 0.9879 1.49
95a -7.1176 112a 0.6753 1.57
95a -7.1176 113a 0.7266 2.55

165 singlet∆E (eV): 7.42Osc. strength : 7.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3681 105a -0.1684 3.91
93a -7.3916 114a 0.7868 6.73
94a -7.2734 111a 0.6452 1.28
95a -7.1176 113a 0.7266 1.07
95a -7.1176 115a 0.9201 1.09
95a -7.1176 116a 0.9879 3.18
95a -7.1176 118a 1.1528 3.11
96a -6.7790 119a 1.2264 5.53
96a -6.7790 120a 1.2921 1.8
97a -6.7017 116a 0.9879 1.35

166 singlet∆E (eV): 7.43Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2618 106a -0.1544 2.82
90a -8.3873 105a -0.1684 1.24
91a -8.3681 106a -0.1544 5.27
92a -8.3033 105a -0.1684 2.82
92a -8.3033 106a -0.1544 14.52
93a -7.3916 111a 0.6452 1.47
96a -6.7790 118a 1.1528 1.39
96a -6.7790 119a 1.2264 6.86
96a -6.7790 121a 1.3331 4.22
97a -6.7017 122a 1.5351 1.1

167 singlet∆E (eV): 7.44Osc. strength : 9.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3873 105a -0.1684 2.58
90a -8.3873 106a -0.1544 1.15
91a -8.3681 105a -0.1684 5.97
91a -8.3681 107a -0.0910 5.56
91a -8.3681 108a 0.1167 1.16
93a -7.3916 112a 0.6753 2.9
93a -7.3916 114a 0.7868 1.52
95a -7.1176 116a 0.9879 1.31
95a -7.1176 118a 1.1528 1.94
96a -6.7790 116a 0.9879 2.87

168 singlet∆E (eV): 7.44Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2618 101a -1.0971 2.71
88a -9.2618 105a -0.1684 1.58
88a -9.2618 107a -0.0910 1.64
90a -8.3873 107a -0.0910 1.34
90a -8.3873 108a 0.1167 2.13
91a -8.3681 105a -0.1684 13.02
91a -8.3681 107a -0.0910 9.43
91a -8.3681 108a 0.1167 1.4
92a -8.3033 106a -0.1544 3.63
92a -8.3033 107a -0.0910 6.3

169 singlet∆E (eV): 7.45Osc. strength : 4.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2618 101a -1.0971 8.27
88a -9.2618 105a -0.1684 1.68
88a -9.2618 107a -0.0910 2.29
90a -8.3873 105a -0.1684 1.21
91a -8.3681 105a -0.1684 3.09
91a -8.3681 107a -0.0910 14.93
93a -7.3916 111a 0.6452 2.79
93a -7.3916 112a 0.6753 7.04
93a -7.3916 113a 0.7266 1.21
93a -7.3916 114a 0.7868 3.22

170 singlet∆E (eV): 7.46Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2618 101a -1.0971 24.76
88a -9.2618 102a -0.8860 1.48
88a -9.2618 105a -0.1684 8.02
88a -9.2618 106a -0.1544 1.23
88a -9.2618 107a -0.0910 9.13
90a -8.3873 106a -0.1544 1.15
91a -8.3681 105a -0.1684 4.33
91a -8.3681 107a -0.0910 2.72
92a -8.3033 107a -0.0910 2.64
93a -7.3916 112a 0.6753 8.57

171 singlet∆E (eV): 7.46Osc. strength : 1.81E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3681 105a -0.1684 3.98
91a -8.3681 107a -0.0910 2.64
93a -7.3916 110a 0.4046 1.43
93a -7.3916 111a 0.6452 6.54
93a -7.3916 112a 0.6753 3.67
93a -7.3916 115a 0.9201 1.25
93a -7.3916 116a 0.9879 1.09
93a -7.3916 117a 1.0017 1.6
93a -7.3916 118a 1.1528 2.41
94a -7.2734 111a 0.6452 4.24

172 singlet∆E (eV): 7.46Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3681 105a -0.1684 2.24
91a -8.3681 107a -0.0910 7.07
93a -7.3916 111a 0.6452 2.05
93a -7.3916 114a 0.7868 1.51
93a -7.3916 118a 1.1528 1.03
94a -7.2734 111a 0.6452 1.24
94a -7.2734 112a 0.6753 1.43
94a -7.2734 113a 0.7266 1.93
94a -7.2734 114a 0.7868 6.03
94a -7.2734 115a 0.9201 2.41

173 singlet∆E (eV): 7.48Osc. strength : 4.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2618 101a -1.0971 2.4
88a -9.2618 106a -0.1544 3.13
89a -8.5434 105a -0.1684 3.02
90a -8.3873 105a -0.1684 2.3
90a -8.3873 106a -0.1544 4.91
90a -8.3873 107a -0.0910 1.04
90a -8.3873 108a 0.1167 1.76
92a -8.3033 106a -0.1544 3.51
92a -8.3033 107a -0.0910 3.19
93a -7.3916 110a 0.4046 1.53

174 singlet∆E (eV): 7.49Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2618 104a -0.5181 3.96
88a -9.2618 105a -0.1684 5.05
88a -9.2618 106a -0.1544 14.69
88a -9.2618 107a -0.0910 1.27
89a -8.5434 105a -0.1684 6.73
89a -8.5434 106a -0.1544 1.14
89a -8.5434 107a -0.0910 3.44
90a -8.3873 105a -0.1684 1.94
90a -8.3873 106a -0.1544 9.23
90a -8.3873 107a -0.0910 2.15

175 singlet∆E (eV): 7.50Osc. strength : 3.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2618 104a -0.5181 1.77
88a -9.2618 105a -0.1684 3.67
88a -9.2618 106a -0.1544 6.34
88a -9.2618 107a -0.0910 1.46
89a -8.5434 105a -0.1684 12.68
89a -8.5434 107a -0.0910 4.75
90a -8.3873 106a -0.1544 2.72
90a -8.3873 107a -0.0910 1.77
90a -8.3873 108a 0.1167 7.11
92a -8.3033 106a -0.1544 1.96

176 singlet∆E (eV): 7.50Osc. strength : 3.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2618 101a -1.0971 3.46
88a -9.2618 104a -0.5181 1.46
88a -9.2618 105a -0.1684 1.41
88a -9.2618 106a -0.1544 5.67
89a -8.5434 105a -0.1684 12.61
89a -8.5434 107a -0.0910 3.77
90a -8.3873 106a -0.1544 3.46
90a -8.3873 108a 0.1167 5.67
92a -8.3033 106a -0.1544 3.8
92a -8.3033 107a -0.0910 8.3

177 singlet∆E (eV): 7.51Osc. strength : 2.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2618 101a -1.0971 2.79
92a -8.3033 107a -0.0910 5.05
93a -7.3916 111a 0.6452 3.12
93a -7.3916 112a 0.6753 2.4
93a -7.3916 114a 0.7868 7.01
93a -7.3916 117a 1.0017 1.7
94a -7.2734 114a 0.7868 2.19
95a -7.1176 115a 0.9201 1.21
96a -6.7790 120a 1.2921 1.85
96a -6.7790 121a 1.3331 34.08

178 singlet∆E (eV): 7.52Osc. strength : 7.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2618 101a -1.0971 6.26
90a -8.3873 106a -0.1544 12.24
90a -8.3873 107a -0.0910 6.78
91a -8.3681 106a -0.1544 1.05
92a -8.3033 107a -0.0910 3.77
93a -7.3916 111a 0.6452 8.14
93a -7.3916 112a 0.6753 4.77
93a -7.3916 113a 0.7266 1.26
93a -7.3916 114a 0.7868 7.35
94a -7.2734 111a 0.6452 1.28

179 singlet∆E (eV): 7.53Osc. strength : 3.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2618 101a -1.0971 4.37
88a -9.2618 104a -0.5181 1.19
88a -9.2618 105a -0.1684 1.38
88a -9.2618 106a -0.1544 5.53
91a -8.3681 107a -0.0910 4.7
92a -8.3033 105a -0.1684 2.98
92a -8.3033 107a -0.0910 21.06
93a -7.3916 112a 0.6753 1.5
93a -7.3916 114a 0.7868 1.16
94a -7.2734 114a 0.7868 2.38

180 singlet∆E (eV): 7.53Osc. strength : 9.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2618 101a -1.0971 2.36
88a -9.2618 104a -0.5181 1.32
88a -9.2618 105a -0.1684 1.5
88a -9.2618 106a -0.1544 6.21
89a -8.5434 106a -0.1544 2.79
89a -8.5434 107a -0.0910 1.79
90a -8.3873 105a -0.1684 19.42
90a -8.3873 106a -0.1544 15.59
90a -8.3873 107a -0.0910 26.85
94a -7.2734 117a 1.0017 1.23

181 singlet∆E (eV): 7.54Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5434 105a -0.1684 1.46
89a -8.5434 107a -0.0910 1.5
90a -8.3873 105a -0.1684 1.41
90a -8.3873 106a -0.1544 14.44
90a -8.3873 107a -0.0910 9.5
90a -8.3873 108a 0.1167 2.03
92a -8.3033 107a -0.0910 7.4
93a -7.3916 111a 0.6452 4.88
93a -7.3916 112a 0.6753 3.19
95a -7.1176 112a 0.6753 1.27

182 singlet∆E (eV): 7.54Osc. strength : 5.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2618 101a -1.0971 1.51
90a -8.3873 106a -0.1544 1.21
91a -8.3681 107a -0.0910 1.01
92a -8.3033 107a -0.0910 3.34
93a -7.3916 114a 0.7868 4.14
94a -7.2734 117a 1.0017 1.16
95a -7.1176 116a 0.9879 1.11
96a -6.7790 120a 1.2921 2.95
97a -6.7017 116a 0.9879 1.52
97a -6.7017 119a 1.2264 2.97

183 singlet∆E (eV): 7.55Osc. strength : 2.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3873 106a -0.1544 13.18
90a -8.3873 107a -0.0910 5.31
92a -8.3033 107a -0.0910 1.95
93a -7.3916 111a 0.6452 2.01
93a -7.3916 112a 0.6753 6.58
93a -7.3916 114a 0.7868 2.61
96a -6.7790 120a 1.2921 4
97a -6.7017 116a 0.9879 1.72
97a -6.7017 119a 1.2264 2.25
97a -6.7017 121a 1.3331 6.31

184 singlet∆E (eV): 7.57Osc. strength : 6.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3873 106a -0.1544 3.6
90a -8.3873 107a -0.0910 1.07
91a -8.3681 107a -0.0910 1.31
93a -7.3916 116a 0.9879 1.46
93a -7.3916 117a 1.0017 1.85
95a -7.1176 115a 0.9201 2.78
95a -7.1176 116a 0.9879 3.6
95a -7.1176 117a 1.0017 2.92
96a -6.7790 120a 1.2921 4.9
96a -6.7790 121a 1.3331 2.53

185 singlet∆E (eV): 7.59Osc. strength : 1.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2618 101a -1.0971 9.66
88a -9.2618 102a -0.8860 3.86
88a -9.2618 103a -0.6945 1.86
88a -9.2618 105a -0.1684 2.73
88a -9.2618 106a -0.1544 2.45
88a -9.2618 107a -0.0910 3.77
92a -8.3033 107a -0.0910 1.26
93a -7.3916 111a 0.6452 2.03
93a -7.3916 112a 0.6753 1.63
93a -7.3916 113a 0.7266 22.35

186 singlet∆E (eV): 7.60Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.5035 106a -0.1544 1.03
88a -9.2618 101a -1.0971 11.95
88a -9.2618 102a -0.8860 5.97
88a -9.2618 103a -0.6945 1.82
88a -9.2618 105a -0.1684 5.6
88a -9.2618 106a -0.1544 3.85
88a -9.2618 107a -0.0910 7.78
90a -8.3873 105a -0.1684 2.26
90a -8.3873 107a -0.0910 5.15
92a -8.3033 107a -0.0910 3.14

187 singlet∆E (eV): 7.61Osc. strength : 3.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2618 101a -1.0971 2.24
88a -9.2618 102a -0.8860 1.74
88a -9.2618 105a -0.1684 1.08
88a -9.2618 107a -0.0910 1.61
90a -8.3873 106a -0.1544 1.62
90a -8.3873 107a -0.0910 3.61
92a -8.3033 107a -0.0910 1.04
93a -7.3916 112a 0.6753 1.41
93a -7.3916 113a 0.7266 5.23
93a -7.3916 116a 0.9879 3.7

188 singlet∆E (eV): 7.61Osc. strength : 9.62E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 112a 0.6753 1.27
93a -7.3916 114a 0.7868 1
93a -7.3916 117a 1.0017 2.46
94a -7.2734 117a 1.0017 2.03
96a -6.7790 120a 1.2921 12.54
96a -6.7790 121a 1.3331 4.04
97a -6.7017 117a 1.0017 1.07
97a -6.7017 119a 1.2264 2.81
97a -6.7017 120a 1.2921 5.12
97a -6.7017 121a 1.3331 1.86

189 singlet∆E (eV): 7.61Osc. strength : 2.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2618 101a -1.0971 1.34
89a -8.5434 106a -0.1544 1.73
90a -8.3873 107a -0.0910 2.34
93a -7.3916 111a 0.6452 5.09
93a -7.3916 113a 0.7266 5.01
93a -7.3916 117a 1.0017 1.1
94a -7.2734 113a 0.7266 4.39
94a -7.2734 114a 0.7868 1.29
94a -7.2734 115a 0.9201 2.71
94a -7.2734 117a 1.0017 3.69

190 singlet∆E (eV): 7.62Osc. strength : 2.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 116a 0.9879 1
93a -7.3916 117a 1.0017 1.89
96a -6.7790 120a 1.2921 3.96
96a -6.7790 121a 1.3331 1.55
97a -6.7017 118a 1.1528 4.84
97a -6.7017 119a 1.2264 7.65
97a -6.7017 121a 1.3331 36.03
97a -6.7017 122a 1.5351 3.17
97a -6.7017 123a 1.6455 2.48
97a -6.7017 126a 1.9344 2.24

191 singlet∆E (eV): 7.63Osc. strength : 4.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2618 101a -1.0971 1.92
88a -9.2618 102a -0.8860 1.36
89a -8.5434 106a -0.1544 2.02
93a -7.3916 114a 0.7868 3.77
93a -7.3916 116a 0.9879 3.25
93a -7.3916 117a 1.0017 3.63
94a -7.2734 115a 0.9201 1.45
94a -7.2734 116a 0.9879 1.96
95a -7.1176 115a 0.9201 1.73
95a -7.1176 116a 0.9879 1.07

192 singlet∆E (eV): 7.63Osc. strength : 9.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 113a 0.7266 3.01
93a -7.3916 116a 0.9879 1.61
93a -7.3916 117a 1.0017 5.25
93a -7.3916 118a 1.1528 1.04
94a -7.2734 114a 0.7868 1.01
94a -7.2734 115a 0.9201 1.01
94a -7.2734 116a 0.9879 1.26
94a -7.2734 117a 1.0017 7.09
95a -7.1176 115a 0.9201 1.14
96a -6.7790 122a 1.5351 7.55

193 singlet∆E (eV): 7.65Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 114a 0.7868 3.11
93a -7.3916 115a 0.9201 1.43
93a -7.3916 116a 0.9879 2.26
93a -7.3916 117a 1.0017 6.26
93a -7.3916 118a 1.1528 1.27
94a -7.2734 112a 0.6753 2.21
94a -7.2734 114a 0.7868 6.04
94a -7.2734 116a 0.9879 6.68
94a -7.2734 117a 1.0017 5.12
95a -7.1176 112a 0.6753 1.18

194 singlet∆E (eV): 7.66Osc. strength : 2.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3916 114a 0.7868 1.85
96a -6.7790 119a 1.2264 1.7
96a -6.7790 120a 1.2921 2.57
96a -6.7790 121a 1.3331 2.35
96a -6.7790 122a 1.5351 2.53
96a -6.7790 123a 1.6455 1.8
97a -6.7017 119a 1.2264 2.06
97a -6.7017 121a 1.3331 2.09
97a -6.7017 123a 1.6455 5
97a -6.7017 124a 1.8395 1.6

195 singlet∆E (eV): 7.66Osc. strength : 7.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5434 105a -0.1684 1.32
89a -8.5434 106a -0.1544 6.63
93a -7.3916 115a 0.9201 1.96
93a -7.3916 116a 0.9879 3.18
93a -7.3916 117a 1.0017 4.37
93a -7.3916 118a 1.1528 1.58
94a -7.2734 112a 0.6753 1.98
94a -7.2734 116a 0.9879 7.36
94a -7.2734 117a 1.0017 3.2
95a -7.1176 114a 0.7868 1.52

196 singlet∆E (eV): 7.67Osc. strength : 1.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5434 105a -0.1684 10.35
89a -8.5434 106a -0.1544 33.1
89a -8.5434 107a -0.0910 2.91
96a -6.7790 122a 1.5351 10.22
97a -6.7017 122a 1.5351 1.17
98a -6.6899 122a 1.5351 5.13
100a -6.1097 127a 2.1371 3.43
100a -6.1097 128a 2.1603 1.89
100a -6.1097 129a 2.2274 3.54
100a -6.1097 130a 2.2685 10.53

197 singlet∆E (eV): 7.68Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5434 105a -0.1684 6.53
89a -8.5434 106a -0.1544 18.5
89a -8.5434 107a -0.0910 1.36
93a -7.3916 112a 0.6753 1.1
94a -7.2734 116a 0.9879 6.27
94a -7.2734 117a 1.0017 2.81
95a -7.1176 115a 0.9201 1.26
96a -6.7790 122a 1.5351 2.9
98a -6.6899 122a 1.5351 1.34
99a -6.5031 126a 1.9344 1.12

198 singlet∆E (eV): 7.69Osc. strength : 9.50E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.5035 101a -1.0971 65.51
87a -9.5035 104a -0.5181 1.73
87a -9.5035 106a -0.1544 9.64
87a -9.5035 107a -0.0910 2.88
89a -8.5434 105a -0.1684 1.19
89a -8.5434 107a -0.0910 2.18
100a -6.1097 130a 2.2685 1.55

199 singlet∆E (eV): 7.70Osc. strength : 2.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.5035 101a -1.0971 4.78
93a -7.3916 112a 0.6753 1.01
93a -7.3916 114a 0.7868 2.3
93a -7.3916 116a 0.9879 2.03
94a -7.2734 117a 1.0017 5.91
95a -7.1176 115a 0.9201 2.02
95a -7.1176 120a 1.2921 1.42
96a -6.7790 120a 1.2921 1.44
96a -6.7790 123a 1.6455 7.43
98a -6.6899 119a 1.2264 1.2

200 singlet∆E (eV): 7.71Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.5035 101a -1.0971 3.09
88a -9.2618 102a -0.8860 1.38
89a -8.5434 105a -0.1684 19.41
89a -8.5434 106a -0.1544 20.95
89a -8.5434 107a -0.0910 43.36
90a -8.3873 108a 0.1167 1.85

Final results

Total Energy -1893.49254265 Eh
Final Single Point Energy -1893.40109646
CPCM Dielectric -0.07207984 Eh
Nuclear Repulsion 2654.62125986 Eh

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