GENERAL INFO

Title: /Principal_dataset/3e 3e-f-anion_dmso__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328804
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C16H12N6O2S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge -4

Bond distances

Atom1 Atom2 Distance
S1 C22 1.759102
S2 C20 1.758771
C3 H38 1.094389
C3 H36 1.091895
C3 H37 1.094415
C3 C11 1.497828
N4 H28 1.029312
N4 C23 1.377622
N4 H27 1.009114
N5 C17 1.368063
N5 H29 1.034560
N5 H30 1.008791
O6 C26 1.264937
O7 C16 1.268632
C8 C12 1.520937
C8 H31 1.096461
C8 C15 1.515157
C8 C25 1.516006
C9 C11 1.391714
C9 C10 1.388137
C9 H32 1.086569
C10 C12 1.391526
C10 H33 1.084550
C11 C13 1.392749
C12 C14 1.393707
C13 H34 1.086876
C13 C14 1.386528
C14 H35 1.084358
C15 C16 1.430213
C15 C17 1.390706
C16 N18 1.367398
C17 N19 1.349295
N18 C20 1.334368
N19 C20 1.341081
N21 C23 1.346919
N21 C22 1.342653
C22 N24 1.332511
C23 C25 1.391273
N24 C26 1.368038
C25 C26 1.429102

Solvation input

CPCM Dielectric -0.87325698Eh

Parameters:
Epsilon 46.8260
Refrac 1.4170
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1891.53869228 Eh
Nuclear Repulsion 2541.81461265 Eh
Electronic Energy -4433.35330492 Eh
One Electron Energy -7741.76696428 Eh
Two Electron Energy 3308.41365935 Eh
Potential Energy -3775.80159150 Eh
Kinetic Energy 1884.26289923 Eh
Virial Ratio 2.00386135

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 8.87258 -5.28551 3.58707
y 3.09460 -2.43259 0.66201
z 26.34093 -15.82505 10.51588
μ [Debye] 28.29160

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 -69.513752 0.00 0 0.0000
1 singlet -69.375830 3.75 30270 330.363 3.97E-03 1.75E-01 -8.02E-02 7.77E-02 2.07E-01
2 singlet -69.374498 3.79 30562 327.202 2.22E-02 3.01E-01 -1.72E-02 -3.84E-01 4.89E-01
3 singlet -69.370131 3.91 31521 317.252 3.40E-02 5.77E-01 -1.49E-01 -5.15E-03 5.96E-01
4 singlet -69.368146 3.96 31957 312.927 6.26E-02 2.65E-01 -1.14E-01 7.49E-01 8.03E-01
5 singlet -69.363279 4.09 33025 302.805 3.97E-02 1.37E-01 6.10E-01 -6.15E-02 6.29E-01
6 singlet -69.362930 4.10 33101 302.105 3.98E-02 1.43E-01 5.99E-01 1.29E-01 6.29E-01
7 singlet -69.359879 4.19 33771 296.115 5.13E-03 -1.42E-01 1.30E-01 1.12E-01 2.23E-01
8 singlet -69.357172 4.26 34365 290.995 2.40E-02 1.10E-01 -1.18E-01 -4.51E-01 4.79E-01
9 singlet -69.356367 4.28 34542 289.508 5.33E-01 2.08 -4.92E-01 -7.03E-01 2.25
10 singlet -69.355405 4.31 34753 287.748 1.50E-03 1.25E-02 -1.09E-01 4.53E-02 1.19E-01
11 singlet -69.354911 4.32 34861 286.854 1.23E-02 1.99E-01 2.27E-02 -2.75E-01 3.41E-01
12 singlet -69.354218 4.34 35013 285.607 1.44E-02 -2.69E-01 9.79E-02 2.31E-01 3.68E-01
13 singlet -69.353492 4.36 35173 284.314 2.18E-02 4.04E-01 -3.64E-02 1.98E-01 4.51E-01
14 singlet -69.351751 4.41 35555 281.258 3.44E-02 -5.29E-03 1.59E-01 5.41E-01 5.64E-01
15 singlet -69.351734 4.41 35559 281.228 5.08E-02 6.27E-01 -9.03E-02 2.60E-01 6.85E-01
16 singlet -69.350491 4.44 35831 279.088 7.02E-04 -2.74E-02 7.55E-02 -4.80E-04 8.03E-02
17 singlet -69.350002 4.46 35939 278.255 3.04E-03 8.58E-02 -9.99E-02 1.02E-01 1.66E-01
18 singlet -69.349367 4.47 36078 277.180 7.21E-02 2.56E-01 -3.83E-02 7.68E-01 8.11E-01
19 singlet -69.346705 4.55 36662 272.762 2.18E-02 -1.49E-01 -4.16E-01 1.54E-02 4.42E-01
20 singlet -69.346329 4.56 36745 272.150 1.13E-02 7.11E-02 2.97E-01 -9.18E-02 3.19E-01
21 singlet -69.345257 4.58 36980 270.418 2.53E-02 -3.15E-02 -2.16E-01 -4.21E-01 4.75E-01
22 singlet -69.344973 4.59 37042 269.963 3.42E-03 -1.39E-01 -1.01E-01 -2.32E-02 1.74E-01
23 singlet -69.344219 4.61 37208 268.762 9.52E-03 6.82E-02 4.85E-02 2.77E-01 2.90E-01
24 singlet -69.343771 4.63 37306 268.054 2.87E-02 2.10E-01 -2.64E-01 3.73E-01 5.03E-01
25 singlet -69.342991 4.65 37478 266.829 1.28E-03 -9.78E-02 4.11E-02 -4.62E-03 1.06E-01
26 singlet -69.342627 4.66 37557 266.262 3.62E-02 3.57E-01 -1.50E-01 -4.09E-01 5.63E-01
27 singlet -69.341308 4.69 37847 264.225 1.07E-02 1.48E-01 -2.17E-01 1.57E-01 3.06E-01
28 singlet -69.340064 4.73 38120 262.334 2.79E-02 -8.51E-02 -3.38E-01 3.45E-01 4.91E-01
29 singlet -69.339797 4.73 38178 261.931 4.69E-04 -2.75E-02 -3.80E-02 -4.29E-02 6.36E-02
30 singlet -69.339018 4.75 38349 260.763 1.53E-03 -5.74E-03 1.03E-01 4.93E-02 1.14E-01
31 singlet -69.337274 4.80 38732 258.185 4.12E-02 -4.60E-01 5.19E-02 -3.68E-01 5.92E-01
32 singlet -69.337076 4.81 38776 257.896 8.67E-03 9.89E-02 1.78E-01 -1.78E-01 2.71E-01
33 singlet -69.336893 4.81 38816 257.630 4.47E-03 -1.46E-01 -1.19E-01 -4.46E-02 1.94E-01
34 singlet -69.336490 4.82 38904 257.044 1.19E-02 2.35E-01 3.94E-02 -2.10E-01 3.18E-01
35 singlet -69.335822 4.84 39051 256.079 7.90E-03 1.32E-01 2.05E-01 8.11E-02 2.58E-01
36 singlet -69.335170 4.86 39194 255.145 3.68E-02 -1.89E-01 1.75E-01 -4.92E-01 5.56E-01
37 singlet -69.335002 4.86 39231 254.905 1.27E-02 3.01E-01 1.88E-02 -1.27E-01 3.27E-01
38 singlet -69.334390 4.88 39365 254.035 2.77E-02 3.40E-02 4.19E-01 2.35E-01 4.82E-01
39 singlet -69.333907 4.89 39471 253.353 1.31E-02 1.16E-01 -1.28E-01 -2.81E-01 3.30E-01
40 singlet -69.333052 4.92 39659 252.153 4.85E-02 4.38E-01 -3.96E-01 -2.31E-01 6.34E-01
41 singlet -69.332551 4.93 39769 251.457 2.50E-02 -4.32E-01 8.19E-02 1.17E-01 4.55E-01
42 singlet -69.331880 4.95 39916 250.529 3.68E-02 2.49E-01 6.33E-02 4.87E-01 5.51E-01
43 singlet -69.331072 4.97 40093 249.420 1.14E-02 -1.99E-01 1.06E-01 2.06E-01 3.06E-01
44 singlet -69.330884 4.98 40135 249.164 5.56E-02 -4.73E-01 -7.74E-02 4.76E-01 6.75E-01
45 singlet -69.330206 4.99 40283 248.243 9.41E-03 2.59E-01 -7.24E-02 6.71E-02 2.77E-01
46 singlet -69.330100 5.00 40307 248.100 6.97E-03 -5.61E-02 -1.82E-01 1.43E-01 2.38E-01
47 singlet -69.329833 5.00 40365 247.740 6.30E-02 7.05E-01 -1.29E-01 -4.91E-03 7.17E-01
48 singlet -69.328545 5.04 40648 246.017 2.79E-03 9.27E-02 -1.27E-02 -1.17E-01 1.50E-01
49 singlet -69.327920 5.06 40785 245.190 4.83E-02 -5.42E-01 7.23E-02 -3.01E-01 6.24E-01
50 singlet -69.326898 5.08 41009 243.849 3.39E-02 1.79E-01 -1.24E-01 -4.74E-01 5.22E-01
51 singlet -69.326553 5.09 41085 243.400 3.48E-02 2.63E-01 -3.21E-02 -4.56E-01 5.28E-01
52 singlet -69.326030 5.11 41200 242.722 9.09E-03 -2.24E-01 7.40E-02 1.30E-01 2.69E-01
53 singlet -69.325946 5.11 41218 242.613 1.34E-02 2.51E-01 -2.09E-01 1.65E-02 3.27E-01
54 singlet -69.325664 5.12 41280 242.249 2.45E-02 -3.37E-01 2.39E-02 -2.85E-01 4.42E-01
55 singlet -69.324943 5.14 41439 241.324 7.76E-04 -4.57E-02 5.94E-02 2.33E-02 7.85E-02
56 singlet -69.324715 5.14 41488 241.033 6.25E-03 1.80E-01 -1.23E-01 -4.18E-02 2.22E-01
57 singlet -69.323948 5.16 41657 240.058 1.62E-02 -8.57E-02 3.21E-01 -1.30E-01 3.57E-01
58 singlet -69.323103 5.19 41842 238.995 3.14E-03 -5.14E-02 -9.45E-02 1.14E-01 1.57E-01
59 singlet -69.323021 5.19 41860 238.892 2.19E-03 1.46E-02 4.92E-02 1.21E-01 1.31E-01
60 singlet -69.322622 5.20 41948 238.393 1.91E-02 -3.26E-01 -1.05E-01 1.80E-01 3.87E-01
61 singlet -69.322186 5.21 42044 237.851 1.31E-02 1.08E-01 -2.33E-01 -1.90E-01 3.20E-01
62 singlet -69.321740 5.22 42141 237.298 3.11E-03 -1.36E-01 -6.28E-02 -4.20E-02 1.55E-01
63 singlet -69.321620 5.23 42168 237.150 6.02E-03 2.92E-02 2.01E-01 -7.49E-02 2.16E-01
64 singlet -69.321331 5.24 42231 236.793 9.28E-03 1.86E-02 2.41E-01 -1.17E-01 2.69E-01
65 singlet -69.321131 5.24 42275 236.547 5.78E-04 3.55E-02 -5.13E-03 5.67E-02 6.70E-02
66 singlet -69.320263 5.27 42466 235.487 1.31E-02 6.54E-02 -1.85E-01 2.52E-01 3.19E-01
67 singlet -69.320035 5.27 42516 235.210 2.65E-03 -1.43E-01 4.02E-03 -7.02E-03 1.43E-01
68 singlet -69.319911 5.27 42543 235.059 8.28E-03 -1.20E-01 1.01E-01 1.98E-01 2.53E-01
69 singlet -69.319473 5.29 42639 234.529 4.28E-03 1.31E-01 1.18E-01 4.00E-02 1.81E-01
70 singlet -69.318713 5.31 42806 233.616 3.07E-02 5.34E-02 2.16E-01 4.31E-01 4.86E-01
71 singlet -69.318497 5.31 42853 233.357 2.23E-03 4.93E-03 -8.69E-02 -9.78E-02 1.30E-01
72 singlet -69.318079 5.32 42945 232.858 2.64E-03 -1.07E-01 -8.67E-02 -3.52E-02 1.42E-01
73 singlet -69.317868 5.33 42991 232.607 8.51E-03 -2.15E-01 -1.20E-01 6.63E-02 2.55E-01
74 singlet -69.317617 5.34 43046 232.310 1.00E-02 2.47E-01 -1.22E-01 -1.54E-02 2.76E-01
75 singlet -69.317129 5.35 43153 231.734 2.33E-02 1.54E-01 3.66E-01 -1.40E-01 4.21E-01
76 singlet -69.316866 5.36 43211 231.424 3.11E-03 -2.71E-02 -1.12E-01 1.01E-01 1.54E-01
77 singlet -69.316447 5.37 43303 230.933 1.43E-03 -3.53E-02 -4.00E-02 -8.97E-02 1.04E-01
78 singlet -69.316190 5.38 43360 230.631 2.40E-02 3.28E-01 2.06E-01 -1.79E-01 4.27E-01
79 singlet -69.315926 5.38 43417 230.324 2.34E-02 -2.02E-01 -3.02E-01 -2.12E-01 4.21E-01
80 singlet -69.315844 5.39 43436 230.228 3.63E-03 -1.08E-02 1.81E-02 -1.64E-01 1.66E-01
81 singlet -69.315323 5.40 43550 229.624 4.48E-02 -3.62E-01 -4.41E-01 -1.12E-01 5.82E-01
82 singlet -69.315036 5.41 43613 229.293 2.84E-02 4.10E-01 7.12E-02 2.02E-01 4.63E-01
83 singlet -69.314748 5.42 43676 228.961 1.26E-02 2.98E-01 -5.74E-02 -5.55E-02 3.09E-01
84 singlet -69.314460 5.42 43739 228.629 3.99E-02 4.44E-01 2.29E-01 2.24E-01 5.48E-01
85 singlet -69.314232 5.43 43789 228.368 1.04E-02 3.14E-02 -9.60E-02 -2.61E-01 2.80E-01
86 singlet -69.313665 5.44 43914 227.722 7.63E-03 1.67E-01 -1.70E-01 2.04E-02 2.39E-01
87 singlet -69.313272 5.46 44000 227.275 6.82E-03 1.26E-01 -2.57E-02 1.85E-01 2.25E-01
88 singlet -69.312986 5.46 44063 226.951 1.73E-02 -1.88E-01 -4.81E-02 3.02E-01 3.59E-01
89 singlet -69.312542 5.48 44160 226.450 5.13E-03 -6.61E-02 -2.28E-02 1.82E-01 1.95E-01
90 singlet -69.312211 5.48 44233 226.079 2.53E-02 9.64E-02 -2.42E-02 4.22E-01 4.34E-01
91 singlet -69.311975 5.49 44285 225.814 4.04E-03 5.78E-02 -1.35E-01 9.18E-02 1.73E-01
92 singlet -69.311862 5.49 44310 225.687 3.37E-03 5.93E-02 -8.01E-02 -1.23E-01 1.58E-01
93 singlet -69.311369 5.51 44418 225.137 1.72E-02 3.62E-02 -3.10E-01 -1.72E-01 3.57E-01
94 singlet -69.310714 5.52 44561 224.412 1.30E-02 -2.60E-01 -1.69E-01 1.11E-03 3.10E-01
95 singlet -69.310601 5.53 44586 224.287 3.88E-03 -6.89E-02 4.21E-03 1.54E-01 1.69E-01
96 singlet -69.309964 5.55 44726 223.586 1.48E-02 3.04E-01 1.24E-01 -3.58E-02 3.30E-01
97 singlet -69.309769 5.55 44769 223.372 1.89E-02 9.87E-02 3.57E-01 3.84E-02 3.72E-01
98 singlet -69.309543 5.56 44818 223.125 3.73E-03 -1.13E-01 -3.87E-02 -1.14E-01 1.65E-01
99 singlet -69.309427 5.56 44844 222.998 1.07E-03 7.11E-02 -4.34E-02 -3.08E-02 8.89E-02
100 singlet -69.309053 5.57 44926 222.590 1.08E-02 2.10E-01 -1.88E-01 -1.41E-03 2.82E-01
101 singlet -69.308420 5.59 45065 221.905 1.81E-03 -6.11E-02 9.61E-03 -9.71E-02 1.15E-01
102 singlet -69.307791 5.60 45203 221.227 2.20E-03 2.82E-02 1.21E-01 2.32E-02 1.26E-01
103 singlet -69.307597 5.61 45246 221.018 5.37E-03 1.43E-01 1.34E-01 1.96E-02 1.97E-01
104 singlet -69.307234 5.62 45325 220.630 6.59E-02 6.67E-01 1.71E-01 -6.25E-02 6.92E-01
105 singlet -69.306803 5.63 45420 220.170 8.71E-02 -7.43E-01 1.92E-01 2.07E-01 7.95E-01
106 singlet -69.306465 5.64 45494 219.812 6.28E-03 -1.59E-01 -6.88E-02 1.23E-01 2.13E-01
107 singlet -69.306045 5.65 45586 219.368 3.42E-03 -7.96E-02 1.08E-01 -8.13E-02 1.57E-01
108 singlet -69.305925 5.66 45612 219.241 2.22E-02 -4.84E-02 2.75E-01 2.86E-01 4.00E-01
109 singlet -69.305667 5.66 45669 218.968 5.24E-03 9.54E-02 6.30E-02 1.57E-01 1.94E-01
110 singlet -69.305584 5.66 45687 218.882 2.64E-02 4.35E-01 1.64E-02 3.25E-02 4.36E-01
111 singlet -69.305454 5.67 45716 218.745 8.79E-03 -5.05E-02 4.70E-02 2.42E-01 2.51E-01
112 singlet -69.305064 5.68 45801 218.336 3.65E-03 9.52E-02 1.01E-01 8.22E-02 1.61E-01
113 singlet -69.304733 5.69 45874 217.990 1.82E-02 -2.98E-01 1.98E-02 -2.03E-01 3.61E-01
114 singlet -69.304642 5.69 45894 217.896 2.32E-02 -4.04E-01 2.93E-02 -4.84E-02 4.08E-01
115 singlet -69.304305 5.70 45968 217.545 5.75E-03 -1.02E-01 -1.75E-01 -9.97E-03 2.03E-01
116 singlet -69.304073 5.71 46019 217.304 1.28E-02 -2.57E-01 1.59E-01 -5.72E-03 3.03E-01
117 singlet -69.303726 5.72 46095 216.945 4.27E-02 -2.47E-01 2.26E-01 4.38E-01 5.52E-01
118 singlet -69.303526 5.72 46139 216.739 1.40E-02 -2.68E-01 -5.16E-02 1.59E-01 3.16E-01
119 singlet -69.303222 5.73 46206 216.426 1.35E-02 -2.13E-01 4.23E-03 -2.25E-01 3.10E-01
120 singlet -69.303111 5.73 46230 216.312 5.51E-03 -7.40E-03 1.96E-01 2.51E-02 1.98E-01
121 singlet -69.302759 5.74 46307 215.951 4.23E-03 1.29E-03 1.05E-01 1.38E-01 1.73E-01
122 singlet -69.302485 5.75 46368 215.670 1.24E-03 6.31E-02 6.67E-02 -2.04E-02 9.41E-02
123 singlet -69.302472 5.75 46370 215.658 3.73E-03 6.29E-02 -1.42E-01 -4.81E-02 1.62E-01
124 singlet -69.302071 5.76 46458 215.249 3.67E-03 4.70E-02 -3.84E-02 -1.49E-01 1.61E-01
125 singlet -69.301945 5.76 46486 215.120 1.09E-03 5.22E-02 2.53E-02 6.62E-02 8.80E-02
126 singlet -69.301890 5.76 46498 215.065 1.50E-02 3.11E-01 6.35E-02 -7.49E-02 3.26E-01
127 singlet -69.301461 5.78 46592 214.630 1.41E-02 2.51E-01 -1.90E-01 -2.92E-02 3.16E-01
128 singlet -69.301062 5.79 46680 214.227 1.23E-03 -2.27E-02 -6.67E-02 -6.09E-02 9.32E-02
129 singlet -69.300969 5.79 46700 214.134 1.70E-02 9.73E-02 -3.13E-01 1.12E-01 3.47E-01
130 singlet -69.300720 5.80 46755 213.884 8.00E-04 -6.49E-02 2.60E-02 2.71E-02 7.50E-02
131 singlet -69.300627 5.80 46775 213.790 1.97E-03 -2.61E-02 5.91E-02 9.87E-02 1.18E-01
132 singlet -69.300241 5.81 46860 213.404 9.49E-03 1.00E-02 -2.57E-01 -6.57E-03 2.58E-01
133 singlet -69.299891 5.82 46937 213.054 1.78E-02 1.06E-01 -2.92E-01 1.68E-01 3.53E-01
134 singlet -69.299517 5.83 47019 212.683 7.99E-03 -8.98E-02 1.92E-01 -1.04E-01 2.36E-01
135 singlet -69.299188 5.84 47091 212.357 1.63E-02 -1.22E-03 -2.18E-01 2.58E-01 3.38E-01
136 singlet -69.299025 5.84 47127 212.196 1.28E-02 -6.31E-02 -1.44E-01 2.54E-01 2.99E-01
137 singlet -69.298855 5.85 47164 212.028 1.38E-02 2.33E-01 1.79E-01 1.00E-01 3.10E-01
138 singlet -69.298634 5.85 47213 211.810 7.96E-03 1.03E-01 -6.38E-02 -2.01E-01 2.35E-01
139 singlet -69.298429 5.86 47258 211.608 2.51E-03 -5.58E-02 1.19E-01 5.61E-03 1.32E-01
140 singlet -69.298218 5.86 47304 211.401 8.30E-03 2.34E-01 7.87E-03 -5.29E-02 2.40E-01
141 singlet -69.298002 5.87 47351 211.189 9.95E-04 -2.62E-02 -3.89E-02 -6.86E-02 8.31E-02
142 singlet -69.297672 5.88 47424 210.867 8.12E-03 -2.21E-01 -7.52E-02 -4.34E-02 2.37E-01
143 singlet -69.297511 5.88 47459 210.710 6.30E-03 -2.02E-01 -4.48E-02 -2.88E-02 2.09E-01
144 singlet -69.297276 5.89 47511 210.481 3.60E-02 -4.20E-01 2.20E-01 -1.56E-01 4.99E-01
145 singlet -69.297042 5.90 47562 210.254 3.72E-03 4.32E-02 -1.08E-01 1.10E-01 1.60E-01
146 singlet -69.296760 5.90 47624 209.981 2.30E-02 2.34E-01 -3.23E-01 -6.38E-03 3.99E-01
147 singlet -69.296559 5.91 47668 209.786 4.51E-02 -3.85E-01 -1.08E-01 3.89E-01 5.58E-01
148 singlet -69.296252 5.92 47735 209.490 5.30E-03 -1.74E-01 2.77E-02 -7.22E-02 1.91E-01
149 singlet -69.295363 5.94 47931 208.637 3.99E-02 -1.63E-01 -5.94E-02 -4.94E-01 5.24E-01
150 singlet -69.295121 5.95 47984 208.406 4.12E-03 -7.93E-02 1.44E-01 -3.31E-02 1.68E-01
151 singlet -69.294898 5.96 48033 208.194 2.33E-02 -2.65E-01 -2.86E-01 8.68E-02 3.99E-01
152 singlet -69.294850 5.96 48043 208.148 1.35E-02 -1.24E-01 1.60E-01 2.28E-01 3.05E-01
153 singlet -69.294678 5.96 48081 207.985 3.20E-02 -2.09E-01 4.18E-01 -1.38E-02 4.68E-01
154 singlet -69.294333 5.97 48157 207.658 3.70E-02 -9.54E-02 1.62E-01 4.66E-01 5.02E-01
155 singlet -69.293993 5.98 48231 207.337 1.02E-02 -1.20E-01 2.22E-01 7.42E-02 2.63E-01
156 singlet -69.293687 5.99 48298 207.049 5.61E-03 9.02E-02 -3.69E-02 -1.69E-01 1.95E-01
157 singlet -69.293598 5.99 48318 206.965 3.04E-02 4.12E-01 -5.80E-02 -1.84E-01 4.55E-01
158 singlet -69.292926 6.01 48465 206.335 1.19E-02 3.60E-04 1.04E-01 2.64E-01 2.84E-01
159 singlet -69.292706 6.01 48514 206.129 1.67E-02 1.37E-01 -2.84E-01 -1.18E-01 3.37E-01
160 singlet -69.292656 6.02 48525 206.083 1.69E-03 5.38E-02 -8.22E-03 -9.25E-02 1.07E-01
161 singlet -69.292323 6.03 48598 205.773 6.71E-04 5.44E-02 -3.38E-03 -3.96E-02 6.74E-02
162 singlet -69.292093 6.03 48648 205.559 2.96E-03 1.17E-01 2.71E-02 7.40E-02 1.41E-01
163 singlet -69.291809 6.04 48711 205.296 3.97E-03 3.70E-02 -5.08E-02 1.51E-01 1.63E-01
164 singlet -69.291626 6.04 48751 205.127 1.66E-02 -2.67E-01 -1.87E-01 7.66E-02 3.35E-01
165 singlet -69.291566 6.05 48764 205.072 1.16E-02 -2.97E-02 -1.32E-01 2.45E-01 2.80E-01
166 singlet -69.290949 6.06 48899 204.504 1.74E-02 3.08E-01 -1.01E-01 1.09E-01 3.42E-01
167 singlet -69.290219 6.08 49060 203.836 3.95E-03 9.48E-02 -1.98E-02 -1.30E-01 1.62E-01
168 singlet -69.290202 6.08 49063 203.821 1.98E-03 7.49E-02 6.02E-02 6.35E-02 1.15E-01
169 singlet -69.290113 6.09 49083 203.739 4.09E-02 4.63E-01 2.28E-01 -8.70E-02 5.23E-01
170 singlet -69.289598 6.10 49196 203.271 1.79E-02 1.79E-01 2.95E-01 2.89E-02 3.46E-01
171 singlet -69.289357 6.11 49249 203.053 1.87E-02 4.19E-02 -1.08E-01 -3.33E-01 3.53E-01
172 singlet -69.289212 6.11 49280 202.922 1.07E-02 -7.73E-02 -2.55E-01 -1.38E-02 2.67E-01
173 singlet -69.288928 6.12 49343 202.665 7.53E-03 -2.74E-02 8.61E-02 -2.05E-01 2.24E-01
174 singlet -69.288635 6.13 49407 202.402 1.61E-02 -2.01E-01 -2.14E-01 -1.44E-01 3.27E-01
175 singlet -69.288322 6.13 49476 202.121 2.39E-02 9.68E-02 2.93E-01 -2.53E-01 3.99E-01
176 singlet -69.288212 6.14 49500 202.022 8.14E-03 7.83E-02 -2.18E-01 -1.76E-02 2.32E-01
177 singlet -69.287724 6.15 49607 201.586 2.77E-02 -2.73E-01 -1.07E-01 -3.13E-01 4.29E-01
178 singlet -69.287552 6.16 49645 201.432 2.23E-02 2.43E-02 3.26E-01 2.02E-01 3.85E-01
179 singlet -69.287327 6.16 49694 201.233 4.20E-02 -4.58E-01 -2.36E-01 -1.07E-01 5.27E-01
180 singlet -69.286876 6.17 49793 200.832 1.78E-02 -4.07E-02 2.94E-01 1.71E-01 3.43E-01
181 singlet -69.286816 6.18 49806 200.780 1.56E-02 -1.20E-01 3.58E-02 2.95E-01 3.21E-01
182 singlet -69.286591 6.18 49856 200.580 1.56E-02 1.23E-01 -2.91E-01 -5.58E-02 3.21E-01
183 singlet -69.286475 6.18 49881 200.479 3.99E-03 1.38E-01 1.76E-02 -8.24E-02 1.62E-01
184 singlet -69.286151 6.19 49952 200.193 3.23E-02 -3.86E-01 2.39E-01 7.91E-02 4.61E-01
185 singlet -69.286005 6.20 49984 200.065 1.40E-02 1.21E-01 -1.77E-01 2.14E-01 3.03E-01
186 singlet -69.285686 6.21 50054 199.784 3.15E-02 2.10E-01 9.35E-02 -3.92E-01 4.55E-01
187 singlet -69.285374 6.21 50123 199.512 1.51E-02 -2.53E-01 -7.10E-02 1.74E-01 3.15E-01
188 singlet -69.285192 6.22 50163 199.353 2.78E-02 3.28E-01 1.98E-01 1.88E-01 4.27E-01
189 singlet -69.284843 6.23 50239 199.049 2.20E-02 -1.30E-01 -3.36E-01 -1.19E-01 3.80E-01
190 singlet -69.284706 6.23 50270 198.930 1.69E-02 -1.87E-01 2.71E-01 -4.65E-02 3.33E-01
191 singlet -69.284459 6.24 50324 198.715 1.25E-02 2.79E-01 3.46E-02 -5.35E-02 2.86E-01
192 singlet -69.284232 6.25 50374 198.519 1.01E-02 4.88E-02 2.51E-01 1.79E-02 2.57E-01
193 singlet -69.283982 6.25 50428 198.303 1.22E-03 1.45E-02 6.21E-02 -6.24E-02 8.92E-02
194 singlet -69.283648 6.26 50502 198.015 3.47E-03 -6.91E-02 -1.30E-01 -2.98E-02 1.50E-01
195 singlet -69.283488 6.27 50537 197.877 8.20E-02 -2.32E-01 -6.76E-01 -1.53E-01 7.31E-01
196 singlet -69.283296 6.27 50579 197.713 3.16E-02 -5.27E-02 -4.44E-01 -7.60E-02 4.53E-01
197 singlet -69.283000 6.28 50644 197.459 3.83E-02 -2.79E-01 -3.72E-01 1.80E-01 4.99E-01
198 singlet -69.282883 6.28 50670 197.359 2.45E-02 5.57E-03 -3.97E-01 -3.56E-02 3.99E-01
199 singlet -69.282496 6.29 50755 197.029 1.33E-02 1.21E-01 -9.16E-02 -2.51E-01 2.94E-01
200 singlet -69.282371 6.30 50782 196.922 7.18E-03 1.79E-01 7.87E-02 -9.11E-02 2.15E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.75Osc. strength : 3.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -4.6991 105a 0.4827 2.49
100a -4.2980 101a 0.1826 88.7
100a -4.2980 104a 0.4509 4.62

2 singlet∆E (eV): 3.79Osc. strength : 2.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -4.6991 105a 0.4827 2.2
100a -4.2980 102a 0.2208 88.96
100a -4.2980 104a 0.4509 4.14
100a -4.2980 105a 0.4827 1.03

3 singlet∆E (eV): 3.91Osc. strength : 3.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.2494 103a 0.3452 1.81
100a -4.2980 103a 0.3452 93.01
100a -4.2980 104a 0.4509 2.54

4 singlet∆E (eV): 3.96Osc. strength : 6.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -4.6991 101a 0.1826 14.42
99a -4.6991 102a 0.2208 7.24
99a -4.6991 104a 0.4509 6.2
100a -4.2980 104a 0.4509 8.08
100a -4.2980 105a 0.4827 54.48

5 singlet∆E (eV): 4.09Osc. strength : 3.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -4.7243 101a 0.1826 21.92
98a -4.7243 102a 0.2208 21.33
98a -4.7243 104a 0.4509 3.06
98a -4.7243 105a 0.4827 41.26
98a -4.7243 107a 0.8090 1.52
98a -4.7243 108a 0.8638 2.05
98a -4.7243 109a 0.9002 4.19

6 singlet∆E (eV): 4.10Osc. strength : 3.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7352 101a 0.1826 29.74
97a -4.7352 102a 0.2208 7.33
97a -4.7352 104a 0.4509 25.28
97a -4.7352 105a 0.4827 16.24
97a -4.7352 106a 0.7446 2.69
97a -4.7352 108a 0.8638 3.59
97a -4.7352 109a 0.9002 2.22
99a -4.6991 101a 0.1826 3.26
99a -4.6991 104a 0.4509 2.19
99a -4.6991 105a 0.4827 1.45

7 singlet∆E (eV): 4.19Osc. strength : 5.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.2494 101a 0.1826 1.15
99a -4.6991 105a 0.4827 5.34
99a -4.6991 108a 0.8638 1.98
100a -4.2980 101a 0.1826 6.98
100a -4.2980 102a 0.2208 6.99
100a -4.2980 103a 0.3452 2.5
100a -4.2980 104a 0.4509 54.94
100a -4.2980 105a 0.4827 7.36
100a -4.2980 109a 0.9002 7.77

8 singlet∆E (eV): 4.26Osc. strength : 2.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7352 101a 0.1826 2.01
99a -4.6991 101a 0.1826 47.18
99a -4.6991 102a 0.2208 39.72
100a -4.2980 104a 0.4509 1.45

9 singlet∆E (eV): 4.28Osc. strength : 5.33E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -4.6991 105a 0.4827 1.66
99a -4.6991 111a 1.1214 2.11
99a -4.6991 112a 1.1807 1.99
100a -4.2980 106a 0.7446 4.42
100a -4.2980 107a 0.8090 68.46
100a -4.2980 108a 0.8638 2.95
100a -4.2980 110a 0.9925 7.61

10 singlet∆E (eV): 4.31Osc. strength : 1.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.2494 101a 0.1826 1.26
96a -5.2494 104a 0.4509 1.45
97a -4.7352 101a 0.1826 3.03
97a -4.7352 102a 0.2208 2.02
97a -4.7352 103a 0.3452 3.19
97a -4.7352 107a 0.8090 10.42
97a -4.7352 110a 0.9925 3.78
97a -4.7352 111a 1.1214 3.62
97a -4.7352 112a 1.1807 2.71
99a -4.6991 102a 0.2208 3.57

11 singlet∆E (eV): 4.32Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7352 101a 0.1826 3.77
97a -4.7352 102a 0.2208 8.92
97a -4.7352 103a 0.3452 5.47
97a -4.7352 107a 0.8090 17.57
97a -4.7352 110a 0.9925 5.45
97a -4.7352 111a 1.1214 5.8
97a -4.7352 112a 1.1807 5.67
98a -4.7243 107a 0.8090 1.06
99a -4.6991 102a 0.2208 1.86
99a -4.6991 103a 0.3452 2.32

12 singlet∆E (eV): 4.34Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7352 103a 0.3452 1.01
97a -4.7352 107a 0.8090 1.91
98a -4.7243 101a 0.1826 4.37
98a -4.7243 102a 0.2208 3.98
98a -4.7243 103a 0.3452 6.87
98a -4.7243 106a 0.7446 2.61
98a -4.7243 107a 0.8090 22.82
98a -4.7243 108a 0.8638 8.08
98a -4.7243 109a 0.9002 1.23
98a -4.7243 110a 0.9925 8.19

13 singlet∆E (eV): 4.36Osc. strength : 2.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7352 101a 0.1826 1.72
98a -4.7243 101a 0.1826 1.28
98a -4.7243 103a 0.3452 1.16
98a -4.7243 107a 0.8090 1.24
99a -4.6991 101a 0.1826 18.39
99a -4.6991 102a 0.2208 27.46
99a -4.6991 103a 0.3452 11.12
99a -4.6991 105a 0.4827 2.47
100a -4.2980 105a 0.4827 20.4
100a -4.2980 106a 0.7446 2.05

14 singlet∆E (eV): 4.41Osc. strength : 3.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.4613 103a 0.3452 1.09
97a -4.7352 103a 0.3452 2.83
98a -4.7243 103a 0.3452 1.17
99a -4.6991 101a 0.1826 1.63
99a -4.6991 102a 0.2208 1.27
99a -4.6991 103a 0.3452 60.96
99a -4.6991 105a 0.4827 4.45
100a -4.2980 105a 0.4827 5.74
100a -4.2980 106a 0.7446 4
100a -4.2980 109a 0.9002 2.82

15 singlet∆E (eV): 4.41Osc. strength : 5.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.2494 101a 0.1826 1.1
99a -4.6991 101a 0.1826 1.17
99a -4.6991 102a 0.2208 4.12
99a -4.6991 103a 0.3452 7.9
99a -4.6991 104a 0.4509 2.28
99a -4.6991 105a 0.4827 5.22
100a -4.2980 104a 0.4509 3.29
100a -4.2980 106a 0.7446 35.23
100a -4.2980 108a 0.8638 1.08
100a -4.2980 109a 0.9002 10

16 singlet∆E (eV): 4.44Osc. strength : 7.02E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7352 102a 0.2208 1.86
98a -4.7243 101a 0.1826 38.26
98a -4.7243 102a 0.2208 41.75
98a -4.7243 103a 0.3452 3.45
98a -4.7243 107a 0.8090 2.34
98a -4.7243 110a 0.9925 1.62
98a -4.7243 111a 1.1214 1.38
99a -4.6991 101a 0.1826 1.14
99a -4.6991 102a 0.2208 1.45

17 singlet∆E (eV): 4.46Osc. strength : 3.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7352 101a 0.1826 28.85
97a -4.7352 102a 0.2208 40.73
97a -4.7352 103a 0.3452 4.93
97a -4.7352 104a 0.4509 1.06
97a -4.7352 106a 0.7446 1.51
97a -4.7352 107a 0.8090 4.81
97a -4.7352 109a 0.9002 1.17
97a -4.7352 110a 0.9925 2.13
97a -4.7352 111a 1.1214 1.57
98a -4.7243 101a 0.1826 2.79

18 singlet∆E (eV): 4.47Osc. strength : 7.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.2494 105a 0.4827 2.52
99a -4.6991 101a 0.1826 2.6
99a -4.6991 104a 0.4509 11.31
99a -4.6991 106a 0.7446 1.81
99a -4.6991 107a 0.8090 1.11
99a -4.6991 109a 0.9002 8.34
100a -4.2980 105a 0.4827 2.59
100a -4.2980 106a 0.7446 1.01
100a -4.2980 107a 0.8090 2.38
100a -4.2980 108a 0.8638 50

19 singlet∆E (eV): 4.55Osc. strength : 2.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -4.7243 101a 0.1826 21.88
98a -4.7243 102a 0.2208 17.55
98a -4.7243 103a 0.3452 16.56
98a -4.7243 105a 0.4827 15.93
98a -4.7243 106a 0.7446 1.54
98a -4.7243 108a 0.8638 5.44
98a -4.7243 109a 0.9002 10.23
98a -4.7243 113a 1.1897 2.62

20 singlet∆E (eV): 4.56Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7352 101a 0.1826 20.03
97a -4.7352 102a 0.2208 24.6
97a -4.7352 103a 0.3452 8.44
97a -4.7352 104a 0.4509 5.6
97a -4.7352 105a 0.4827 5.17
97a -4.7352 106a 0.7446 3.05
97a -4.7352 108a 0.8638 6.18
97a -4.7352 109a 0.9002 5.71
97a -4.7352 110a 0.9925 1.71
97a -4.7352 114a 1.2563 1.34

21 singlet∆E (eV): 4.58Osc. strength : 2.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7352 101a 0.1826 1.93
97a -4.7352 102a 0.2208 2.87
97a -4.7352 103a 0.3452 1.74
97a -4.7352 104a 0.4509 1.64
97a -4.7352 105a 0.4827 1.08
97a -4.7352 108a 0.8638 1.38
97a -4.7352 109a 0.9002 1.07
98a -4.7243 103a 0.3452 12.59
98a -4.7243 107a 0.8090 2.15
99a -4.6991 105a 0.4827 1.09

22 singlet∆E (eV): 4.59Osc. strength : 3.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -4.7243 101a 0.1826 2.34
98a -4.7243 102a 0.2208 5.04
98a -4.7243 103a 0.3452 46.36
98a -4.7243 105a 0.4827 3.67
98a -4.7243 107a 0.8090 8.33
98a -4.7243 109a 0.9002 3.45
98a -4.7243 111a 1.1214 1.29
98a -4.7243 112a 1.1807 1.16
99a -4.6991 105a 0.4827 1.07
100a -4.2980 109a 0.9002 2.56

23 singlet∆E (eV): 4.61Osc. strength : 9.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7352 102a 0.2208 2.5
97a -4.7352 103a 0.3452 59.07
97a -4.7352 104a 0.4509 1.02
97a -4.7352 105a 0.4827 1.24
97a -4.7352 107a 0.8090 8.36
97a -4.7352 110a 0.9925 1.74
97a -4.7352 111a 1.1214 1.34
97a -4.7352 112a 1.1807 1.68
97a -4.7352 113a 1.1897 1.21
98a -4.7243 103a 0.3452 2.46

24 singlet∆E (eV): 4.63Osc. strength : 2.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.2494 105a 0.4827 1.19
97a -4.7352 103a 0.3452 6.39
98a -4.7243 103a 0.3452 3.78
99a -4.6991 103a 0.3452 4.21
99a -4.6991 104a 0.4509 5.06
99a -4.6991 105a 0.4827 7.25
99a -4.6991 106a 0.7446 1.36
99a -4.6991 107a 0.8090 16.57
99a -4.6991 113a 1.1897 1.47
100a -4.2980 108a 0.8638 1.17

25 singlet∆E (eV): 4.65Osc. strength : 1.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.2494 102a 0.2208 1.03
96a -5.2494 105a 0.4827 2.33
97a -4.7352 105a 0.4827 1.13
99a -4.6991 104a 0.4509 8.7
99a -4.6991 105a 0.4827 9.53
99a -4.6991 106a 0.7446 6.14
99a -4.6991 107a 0.8090 8.37
99a -4.6991 108a 0.8638 2.6
99a -4.6991 114a 1.2563 1.56
100a -4.2980 107a 0.8090 4.44

26 singlet∆E (eV): 4.66Osc. strength : 3.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7352 103a 0.3452 1.24
99a -4.6991 104a 0.4509 1.81
99a -4.6991 106a 0.7446 1.75
99a -4.6991 107a 0.8090 1.5
99a -4.6991 108a 0.8638 3.52
100a -4.2980 104a 0.4509 3.79
100a -4.2980 107a 0.8090 3.62
100a -4.2980 109a 0.9002 20.72
100a -4.2980 110a 0.9925 40.98
100a -4.2980 112a 1.1807 4.17

27 singlet∆E (eV): 4.69Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.2494 101a 0.1826 2.51
99a -4.6991 101a 0.1826 2.04
99a -4.6991 102a 0.2208 1.85
99a -4.6991 103a 0.3452 1.26
99a -4.6991 104a 0.4509 33.21
99a -4.6991 105a 0.4827 19.15
99a -4.6991 106a 0.7446 2.22
99a -4.6991 110a 0.9925 1.99
100a -4.2980 107a 0.8090 4.47
100a -4.2980 108a 0.8638 4.08

28 singlet∆E (eV): 4.73Osc. strength : 2.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.2494 101a 0.1826 1.96
97a -4.7352 106a 0.7446 1.44
99a -4.6991 104a 0.4509 11.61
99a -4.6991 106a 0.7446 11.32
99a -4.6991 107a 0.8090 1.04
99a -4.6991 112a 1.1807 1.53
100a -4.2980 104a 0.4509 1.36
100a -4.2980 108a 0.8638 13.54
100a -4.2980 111a 1.1214 1.69
100a -4.2980 112a 1.1807 1.12

29 singlet∆E (eV): 4.73Osc. strength : 4.69E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -4.7243 104a 0.4509 79.43
98a -4.7243 105a 0.4827 4.87
98a -4.7243 107a 0.8090 1.54
98a -4.7243 108a 0.8638 2.5
98a -4.7243 110a 0.9925 3.98
98a -4.7243 113a 1.1897 1.1

30 singlet∆E (eV): 4.75Osc. strength : 1.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7352 104a 0.4509 46.51
97a -4.7352 105a 0.4827 25.92
97a -4.7352 106a 0.7446 5.01
97a -4.7352 107a 0.8090 4.37
97a -4.7352 110a 0.9925 6.34
97a -4.7352 114a 1.2563 1.64
99a -4.6991 106a 0.7446 1.98

31 singlet∆E (eV): 4.80Osc. strength : 4.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.4613 101a 0.1826 1.02
96a -5.2494 102a 0.2208 1.49
96a -5.2494 104a 0.4509 1.57
98a -4.7243 106a 0.7446 1.28
99a -4.6991 106a 0.7446 13.25
99a -4.6991 107a 0.8090 2.9
99a -4.6991 108a 0.8638 2.44
99a -4.6991 110a 0.9925 1.26
99a -4.6991 112a 1.1807 1.14
100a -4.2980 108a 0.8638 6.63

32 singlet∆E (eV): 4.81Osc. strength : 8.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.4613 105a 0.4827 1.52
96a -5.2494 101a 0.1826 21.37
96a -5.2494 102a 0.2208 3.76
96a -5.2494 104a 0.4509 1.11
96a -5.2494 105a 0.4827 1.04
97a -4.7352 101a 0.1826 1.3
97a -4.7352 105a 0.4827 12.9
97a -4.7352 106a 0.7446 10.24
97a -4.7352 108a 0.8638 6.56
97a -4.7352 109a 0.9002 3.22

33 singlet∆E (eV): 4.81Osc. strength : 4.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.4613 101a 0.1826 1.66
95a -5.4613 102a 0.2208 1.16
96a -5.2494 101a 0.1826 49.23
96a -5.2494 102a 0.2208 6.2
97a -4.7352 105a 0.4827 10.47
97a -4.7352 106a 0.7446 2.69
97a -4.7352 108a 0.8638 2
97a -4.7352 114a 1.2563 1.26
99a -4.6991 105a 0.4827 1.75
99a -4.6991 106a 0.7446 4.79

34 singlet∆E (eV): 4.82Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.4613 101a 0.1826 2.75
95a -5.4613 105a 0.4827 1.52
96a -5.2494 102a 0.2208 35.5
97a -4.7352 104a 0.4509 1.78
97a -4.7352 105a 0.4827 8.78
97a -4.7352 106a 0.7446 4.87
97a -4.7352 108a 0.8638 2.83
97a -4.7352 109a 0.9002 1.22
97a -4.7352 112a 1.1807 1.25
97a -4.7352 114a 1.2563 1.88

35 singlet∆E (eV): 4.84Osc. strength : 7.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.2494 102a 0.2208 1.25
97a -4.7352 105a 0.4827 1.01
98a -4.7243 101a 0.1826 3.21
98a -4.7243 102a 0.2208 2.47
98a -4.7243 103a 0.3452 1.18
98a -4.7243 104a 0.4509 1.05
98a -4.7243 105a 0.4827 21.43
98a -4.7243 106a 0.7446 1.73
98a -4.7243 107a 0.8090 3.73
98a -4.7243 108a 0.8638 6.72

36 singlet∆E (eV): 4.86Osc. strength : 3.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.4613 101a 0.1826 5.64
95a -5.4613 102a 0.2208 7.82
95a -5.4613 104a 0.4509 1.94
96a -5.2494 102a 0.2208 12.4
96a -5.2494 103a 0.3452 1.53
96a -5.2494 104a 0.4509 1.13
96a -5.2494 105a 0.4827 3.42
98a -4.7243 105a 0.4827 1.72
98a -4.7243 106a 0.7446 5.98
98a -4.7243 108a 0.8638 1.3

37 singlet∆E (eV): 4.86Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.4613 101a 0.1826 14.77
95a -5.4613 102a 0.2208 2.23
95a -5.4613 104a 0.4509 1.52
96a -5.2494 101a 0.1826 1.08
96a -5.2494 102a 0.2208 7.17
96a -5.2494 103a 0.3452 6.77
96a -5.2494 105a 0.4827 3.53
96a -5.2494 107a 0.8090 1.93
97a -4.7352 107a 0.8090 1.44
98a -4.7243 106a 0.7446 1.9

38 singlet∆E (eV): 4.88Osc. strength : 2.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.2494 102a 0.2208 9.84
98a -4.7243 106a 0.7446 1.11
99a -4.6991 106a 0.7446 6.15
99a -4.6991 107a 0.8090 11.15
99a -4.6991 108a 0.8638 1.52
99a -4.6991 111a 1.1214 5.82
99a -4.6991 112a 1.1807 2.02
99a -4.6991 113a 1.1897 2.97
99a -4.6991 116a 1.3442 1.63
100a -4.2980 110a 0.9925 1.64

39 singlet∆E (eV): 4.89Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.4613 101a 0.1826 5.84
95a -5.4613 102a 0.2208 4.08
95a -5.4613 104a 0.4509 1.36
96a -5.2494 105a 0.4827 1.29
97a -4.7352 106a 0.7446 2.17
98a -4.7243 106a 0.7446 52.36
98a -4.7243 110a 0.9925 6.28
98a -4.7243 111a 1.1214 3.09
98a -4.7243 113a 1.1897 4.18
98a -4.7243 118a 1.5966 1.63

40 singlet∆E (eV): 4.92Osc. strength : 4.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.2494 103a 0.3452 11.4
96a -5.2494 107a 0.8090 2.69
97a -4.7352 104a 0.4509 1.16
97a -4.7352 106a 0.7446 14.96
97a -4.7352 107a 0.8090 1.44
97a -4.7352 108a 0.8638 1.26
97a -4.7352 109a 0.9002 4.1
97a -4.7352 111a 1.1214 2.99
97a -4.7352 115a 1.3384 2.67
98a -4.7243 106a 0.7446 1.97

41 singlet∆E (eV): 4.93Osc. strength : 2.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.4613 101a 0.1826 7.14
95a -5.4613 102a 0.2208 2.23
96a -5.2494 103a 0.3452 4.2
96a -5.2494 106a 0.7446 1.34
96a -5.2494 107a 0.8090 1.91
97a -4.7352 104a 0.4509 1.3
97a -4.7352 106a 0.7446 20.68
97a -4.7352 107a 0.8090 1.45
97a -4.7352 108a 0.8638 5.29
97a -4.7352 109a 0.9002 3.6

42 singlet∆E (eV): 4.95Osc. strength : 3.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.4613 101a 0.1826 3.53
95a -5.4613 102a 0.2208 2.48
96a -5.2494 103a 0.3452 6.41
96a -5.2494 108a 0.8638 1.32
97a -4.7352 106a 0.7446 6.03
97a -4.7352 109a 0.9002 2.9
98a -4.7243 106a 0.7446 1.8
99a -4.6991 107a 0.8090 3.95
99a -4.6991 109a 0.9002 7.11
99a -4.6991 111a 1.1214 1.2

43 singlet∆E (eV): 4.97Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.4613 101a 0.1826 24.06
95a -5.4613 102a 0.2208 16.89
95a -5.4613 103a 0.3452 1.55
96a -5.2494 102a 0.2208 3.42
96a -5.2494 103a 0.3452 26.83
96a -5.2494 107a 0.8090 1.24
99a -4.6991 108a 0.8638 5.28
99a -4.6991 111a 1.1214 5.9
100a -4.2980 112a 1.1807 1.07

44 singlet∆E (eV): 4.98Osc. strength : 5.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.4613 101a 0.1826 6.83
95a -5.4613 102a 0.2208 9.62
96a -5.2494 103a 0.3452 12.51
96a -5.2494 105a 0.4827 2.55
96a -5.2494 107a 0.8090 1.1
99a -4.6991 106a 0.7446 10.4
99a -4.6991 111a 1.1214 3.86
99a -4.6991 112a 1.1807 6.45
100a -4.2980 111a 1.1214 1.02
100a -4.2980 112a 1.1807 2.91

45 singlet∆E (eV): 4.99Osc. strength : 9.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.2494 103a 0.3452 2.64
97a -4.7352 111a 1.1214 14.42
97a -4.7352 112a 1.1807 9.26
97a -4.7352 113a 1.1897 8.12
97a -4.7352 116a 1.3442 7.7
97a -4.7352 118a 1.5966 4.01
97a -4.7352 120a 1.6982 1.44
99a -4.6991 106a 0.7446 2.15
99a -4.6991 111a 1.1214 2.52
99a -4.6991 113a 1.1897 4.88

46 singlet∆E (eV): 5.00Osc. strength : 6.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.4613 102a 0.2208 14.3
95a -5.4613 103a 0.3452 1.97
96a -5.2494 101a 0.1826 1.96
96a -5.2494 103a 0.3452 5.09
97a -4.7352 106a 0.7446 2.44
97a -4.7352 111a 1.1214 6.7
97a -4.7352 112a 1.1807 4.45
97a -4.7352 113a 1.1897 6.18
97a -4.7352 116a 1.3442 3.26
97a -4.7352 118a 1.5966 2.01

47 singlet∆E (eV): 5.00Osc. strength : 6.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.4613 101a 0.1826 6.73
95a -5.4613 102a 0.2208 12.88
95a -5.4613 103a 0.3452 1.42
96a -5.2494 101a 0.1826 1.55
96a -5.2494 103a 0.3452 5.73
96a -5.2494 107a 0.8090 3.23
97a -4.7352 106a 0.7446 1.37
97a -4.7352 111a 1.1214 2.5
97a -4.7352 113a 1.1897 2.2
98a -4.7243 111a 1.1214 3.03

48 singlet∆E (eV): 5.04Osc. strength : 2.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.2494 104a 0.4509 1.41
96a -5.2494 105a 0.4827 1.06
98a -4.7243 104a 0.4509 5.25
98a -4.7243 106a 0.7446 3.3
98a -4.7243 108a 0.8638 6.28
98a -4.7243 110a 0.9925 4.47
98a -4.7243 111a 1.1214 17.52
98a -4.7243 112a 1.1807 15.02
98a -4.7243 113a 1.1897 2.15
98a -4.7243 114a 1.2563 1.18

49 singlet∆E (eV): 5.06Osc. strength : 4.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.8090 101a 0.1826 1.71
93a -5.8090 102a 0.2208 2.43
94a -5.7583 101a 0.1826 7.81
95a -5.4613 102a 0.2208 3.19
95a -5.4613 103a 0.3452 3.05
95a -5.4613 105a 0.4827 2.41
96a -5.2494 104a 0.4509 8.9
96a -5.2494 105a 0.4827 14.9
96a -5.2494 106a 0.7446 1.68
96a -5.2494 107a 0.8090 1.02

50 singlet∆E (eV): 5.08Osc. strength : 3.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.7960 103a 0.3452 1.32
94a -5.7583 101a 0.1826 8.66
94a -5.7583 102a 0.2208 12.98
95a -5.4613 102a 0.2208 1.15
95a -5.4613 103a 0.3452 9.04
96a -5.2494 104a 0.4509 3.1
96a -5.2494 107a 0.8090 1.51
97a -4.7352 111a 1.1214 1.24
99a -4.6991 107a 0.8090 2.09
99a -4.6991 108a 0.8638 11.03

51 singlet∆E (eV): 5.09Osc. strength : 3.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.7960 103a 0.3452 1.97
93a -5.8090 103a 0.3452 1.32
94a -5.7583 101a 0.1826 5.13
94a -5.7583 102a 0.2208 20.29
94a -5.7583 103a 0.3452 3.61
95a -5.4613 101a 0.1826 1.75
95a -5.4613 102a 0.2208 1.11
95a -5.4613 103a 0.3452 8.7
96a -5.2494 103a 0.3452 4.21
96a -5.2494 105a 0.4827 1.53

52 singlet∆E (eV): 5.11Osc. strength : 9.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -5.7583 102a 0.2208 3.74
95a -5.4613 103a 0.3452 2.95
97a -4.7352 104a 0.4509 3.79
97a -4.7352 105a 0.4827 3.79
97a -4.7352 106a 0.7446 1.78
97a -4.7352 107a 0.8090 12.43
97a -4.7352 108a 0.8638 10.15
97a -4.7352 110a 0.9925 34.81
97a -4.7352 117a 1.5457 1.03
97a -4.7352 119a 1.6457 4.38

53 singlet∆E (eV): 5.11Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.7960 103a 0.3452 1.25
94a -5.7583 101a 0.1826 9.37
94a -5.7583 102a 0.2208 7.9
95a -5.4613 103a 0.3452 52.07
95a -5.4613 104a 0.4509 1.29
96a -5.2494 103a 0.3452 1.15
97a -4.7352 110a 0.9925 1.9
99a -4.6991 103a 0.3452 1.12
99a -4.6991 109a 0.9002 1.5
99a -4.6991 110a 0.9925 2.36

54 singlet∆E (eV): 5.12Osc. strength : 2.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.8655 101a 0.1826 1.02
94a -5.7583 102a 0.2208 1.68
95a -5.4613 103a 0.3452 2.23
96a -5.2494 105a 0.4827 4.9
97a -4.7352 107a 0.8090 1.8
97a -4.7352 110a 0.9925 9.13
98a -4.7243 106a 0.7446 2.31
99a -4.6991 104a 0.4509 1.41
99a -4.6991 108a 0.8638 4.28
99a -4.6991 109a 0.9002 5.69

55 singlet∆E (eV): 5.14Osc. strength : 7.76E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.8655 101a 0.1826 2.1
94a -5.7583 102a 0.2208 1.1
95a -5.4613 105a 0.4827 3.53
97a -4.7352 110a 0.9925 1.38
98a -4.7243 104a 0.4509 3.34
98a -4.7243 107a 0.8090 2.99
98a -4.7243 108a 0.8638 8.69
98a -4.7243 110a 0.9925 26.57
98a -4.7243 111a 1.1214 5.32
98a -4.7243 112a 1.1807 1.85

56 singlet∆E (eV): 5.14Osc. strength : 6.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.8655 101a 0.1826 2.17
93a -5.8090 101a 0.1826 1.11
93a -5.8090 102a 0.2208 1.76
94a -5.7583 101a 0.1826 4.56
94a -5.7583 102a 0.2208 2.66
95a -5.4613 103a 0.3452 2.5
95a -5.4613 105a 0.4827 6.42
96a -5.2494 105a 0.4827 2.14
98a -4.7243 104a 0.4509 1.34
98a -4.7243 107a 0.8090 1.39

57 singlet∆E (eV): 5.16Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.8655 101a 0.1826 9.06
92a -5.8655 102a 0.2208 1.01
92a -5.8655 104a 0.4509 3.01
93a -5.8090 101a 0.1826 1.59
93a -5.8090 102a 0.2208 1.8
94a -5.7583 101a 0.1826 1.88
95a -5.4613 104a 0.4509 1.91
95a -5.4613 105a 0.4827 11.49
96a -5.2494 104a 0.4509 3.96
96a -5.2494 105a 0.4827 2.32

58 singlet∆E (eV): 5.19Osc. strength : 3.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.8655 101a 0.1826 1.4
98a -4.7243 105a 0.4827 2.19
98a -4.7243 106a 0.7446 2.11
98a -4.7243 107a 0.8090 30.12
98a -4.7243 108a 0.8638 5.94
98a -4.7243 110a 0.9925 1.31
98a -4.7243 111a 1.1214 8.36
98a -4.7243 112a 1.1807 3
98a -4.7243 113a 1.1897 14.91
98a -4.7243 115a 1.3384 1.85

59 singlet∆E (eV): 5.19Osc. strength : 2.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.8655 101a 0.1826 1.54
93a -5.8090 101a 0.1826 2
95a -5.4613 105a 0.4827 1.42
96a -5.2494 105a 0.4827 2.59
97a -4.7352 111a 1.1214 1.24
97a -4.7352 112a 1.1807 1.38
97a -4.7352 113a 1.1897 1.7
98a -4.7243 107a 0.8090 4.78
98a -4.7243 108a 0.8638 2.08
98a -4.7243 111a 1.1214 1.95

60 singlet∆E (eV): 5.20Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -5.7583 101a 0.1826 3.84
95a -5.4613 103a 0.3452 1.01
95a -5.4613 104a 0.4509 1.21
96a -5.2494 101a 0.1826 4.21
96a -5.2494 102a 0.2208 4.19
96a -5.2494 103a 0.3452 1.57
96a -5.2494 104a 0.4509 34.58
96a -5.2494 105a 0.4827 10.4
96a -5.2494 110a 0.9925 1.86
96a -5.2494 113a 1.1897 1.04

61 singlet∆E (eV): 5.21Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.8655 101a 0.1826 1.83
93a -5.8090 101a 0.1826 1.24
93a -5.8090 102a 0.2208 1.65
96a -5.2494 104a 0.4509 7.43
96a -5.2494 106a 0.7446 3.9
99a -4.6991 111a 1.1214 1.94
99a -4.6991 112a 1.1807 11.54
99a -4.6991 113a 1.1897 10.99
99a -4.6991 114a 1.2563 5.96
99a -4.6991 116a 1.3442 1.69

62 singlet∆E (eV): 5.22Osc. strength : 3.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -4.7243 106a 0.7446 2.5
98a -4.7243 107a 0.8090 3.83
98a -4.7243 108a 0.8638 22.18
98a -4.7243 109a 0.9002 43.26
98a -4.7243 113a 1.1897 12.57
98a -4.7243 114a 1.2563 1.97
98a -4.7243 116a 1.3442 2.12

63 singlet∆E (eV): 5.23Osc. strength : 6.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.8090 101a 0.1826 4.73
94a -5.7583 101a 0.1826 5.19
94a -5.7583 102a 0.2208 3.7
96a -5.2494 105a 0.4827 2.7
97a -4.7352 104a 0.4509 1.15
97a -4.7352 106a 0.7446 1.48
97a -4.7352 107a 0.8090 12.23
97a -4.7352 108a 0.8638 15.28
97a -4.7352 111a 1.1214 9.12
97a -4.7352 112a 1.1807 7.89

64 singlet∆E (eV): 5.24Osc. strength : 9.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.8090 101a 0.1826 6.62
94a -5.7583 101a 0.1826 10.25
94a -5.7583 102a 0.2208 10.02
96a -5.2494 104a 0.4509 1.83
96a -5.2494 105a 0.4827 3.33
97a -4.7352 107a 0.8090 1.74
97a -4.7352 108a 0.8638 14.4
97a -4.7352 109a 0.9002 16.39
97a -4.7352 112a 1.1807 2.15
99a -4.6991 108a 0.8638 4.4

65 singlet∆E (eV): 5.24Osc. strength : 5.78E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.8090 101a 0.1826 3.2
94a -5.7583 101a 0.1826 2.15
94a -5.7583 103a 0.3452 1.16
96a -5.2494 104a 0.4509 10.14
96a -5.2494 107a 0.8090 4.33
96a -5.2494 109a 0.9002 1.33
97a -4.7352 108a 0.8638 5.8
97a -4.7352 109a 0.9002 3.55
99a -4.6991 108a 0.8638 6.62
99a -4.6991 113a 1.1897 1.83

66 singlet∆E (eV): 5.27Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.8090 101a 0.1826 4.12
94a -5.7583 101a 0.1826 8.21
94a -5.7583 102a 0.2208 5.03
97a -4.7352 108a 0.8638 5
97a -4.7352 109a 0.9002 22.55
97a -4.7352 111a 1.1214 1.38
99a -4.6991 109a 0.9002 1.23
99a -4.6991 113a 1.1897 5.09
99a -4.6991 114a 1.2563 10.76
100a -4.2980 116a 1.3442 2.41

67 singlet∆E (eV): 5.27Osc. strength : 2.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.8090 101a 0.1826 6.2
94a -5.7583 101a 0.1826 2.21
94a -5.7583 102a 0.2208 2.01
96a -5.2494 105a 0.4827 1.67
97a -4.7352 107a 0.8090 1.11
97a -4.7352 109a 0.9002 14.94
97a -4.7352 110a 0.9925 1.22
97a -4.7352 111a 1.1214 2.74
97a -4.7352 113a 1.1897 1.42
97a -4.7352 114a 1.2563 5.76

68 singlet∆E (eV): 5.27Osc. strength : 8.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.7960 103a 0.3452 1.22
92a -5.8655 101a 0.1826 3.48
92a -5.8655 102a 0.2208 2.75
93a -5.8090 101a 0.1826 27.53
93a -5.8090 102a 0.2208 29.67
93a -5.8090 103a 0.3452 1.8
94a -5.7583 101a 0.1826 10.44
94a -5.7583 102a 0.2208 1.43
94a -5.7583 103a 0.3452 4.04
95a -5.4613 102a 0.2208 1.64

69 singlet∆E (eV): 5.29Osc. strength : 4.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.8655 101a 0.1826 13.37
92a -5.8655 104a 0.4509 1.16
93a -5.8090 102a 0.2208 10.32
94a -5.7583 102a 0.2208 1.55
94a -5.7583 103a 0.3452 2.46
95a -5.4613 101a 0.1826 3.94
95a -5.4613 102a 0.2208 2.05
95a -5.4613 104a 0.4509 3.09
95a -5.4613 105a 0.4827 1.78
95a -5.4613 106a 0.7446 1.05

70 singlet∆E (eV): 5.31Osc. strength : 3.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 101a 0.1826 1.02
88a -6.4167 102a 0.2208 1.08
91a -5.9763 102a 0.2208 2
93a -5.8090 101a 0.1826 2.38
93a -5.8090 102a 0.2208 7.27
93a -5.8090 107a 0.8090 1.3
94a -5.7583 102a 0.2208 1.35
94a -5.7583 103a 0.3452 31.19
95a -5.4613 105a 0.4827 1.56
97a -4.7352 108a 0.8638 1.5

71 singlet∆E (eV): 5.31Osc. strength : 2.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.8655 101a 0.1826 10.69
92a -5.8655 104a 0.4509 1.61
93a -5.8090 101a 0.1826 2.05
94a -5.7583 102a 0.2208 1.48
94a -5.7583 103a 0.3452 6.79
96a -5.2494 105a 0.4827 2.03
96a -5.2494 106a 0.7446 7.18
97a -4.7352 106a 0.7446 1.02
97a -4.7352 111a 1.1214 1.32
97a -4.7352 112a 1.1807 1.51

72 singlet∆E (eV): 5.32Osc. strength : 2.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.8655 101a 0.1826 1.92
93a -5.8090 101a 0.1826 3.97
93a -5.8090 102a 0.2208 7.57
93a -5.8090 105a 0.4827 1.09
94a -5.7583 103a 0.3452 3.39
95a -5.4613 101a 0.1826 1.25
95a -5.4613 102a 0.2208 1.89
95a -5.4613 104a 0.4509 5.16
95a -5.4613 105a 0.4827 1.04
95a -5.4613 106a 0.7446 1.94

73 singlet∆E (eV): 5.33Osc. strength : 8.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9763 102a 0.2208 1.07
93a -5.8090 102a 0.2208 7.04
94a -5.7583 102a 0.2208 1.1
94a -5.7583 103a 0.3452 10.78
95a -5.4613 107a 0.8090 2.1
95a -5.4613 110a 0.9925 1.18
96a -5.2494 106a 0.7446 6.07
97a -4.7352 111a 1.1214 1.51
97a -4.7352 112a 1.1807 1.17
97a -4.7352 113a 1.1897 7.59

74 singlet∆E (eV): 5.34Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.8090 103a 0.3452 1.79
95a -5.4613 107a 0.8090 2.96
96a -5.2494 106a 0.7446 1.47
96a -5.2494 107a 0.8090 1.55
96a -5.2494 110a 0.9925 1.37
97a -4.7352 112a 1.1807 1.64
98a -4.7243 106a 0.7446 2.38
98a -4.7243 107a 0.8090 2.51
98a -4.7243 108a 0.8638 6.52
98a -4.7243 109a 0.9002 1.18

75 singlet∆E (eV): 5.35Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.8655 101a 0.1826 15.69
93a -5.8090 101a 0.1826 3.15
93a -5.8090 103a 0.3452 3.14
94a -5.7583 101a 0.1826 2
94a -5.7583 102a 0.2208 3.07
95a -5.4613 104a 0.4509 12.79
95a -5.4613 105a 0.4827 18.2
96a -5.2494 104a 0.4509 1.12
96a -5.2494 107a 0.8090 5.73
96a -5.2494 108a 0.8638 1.6

76 singlet∆E (eV): 5.36Osc. strength : 3.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.8655 101a 0.1826 1.98
92a -5.8655 103a 0.3452 1.29
93a -5.8090 101a 0.1826 1.92
93a -5.8090 102a 0.2208 1.21
93a -5.8090 103a 0.3452 8.64
94a -5.7583 103a 0.3452 3.04
95a -5.4613 101a 0.1826 1.64
95a -5.4613 102a 0.2208 1.89
95a -5.4613 104a 0.4509 26.41
95a -5.4613 105a 0.4827 1.93

77 singlet∆E (eV): 5.37Osc. strength : 1.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9763 101a 0.1826 2.92
93a -5.8090 103a 0.3452 1.25
95a -5.4613 105a 0.4827 2.01
95a -5.4613 107a 0.8090 6.37
95a -5.4613 110a 0.9925 2.31
96a -5.2494 112a 1.1807 1.37
97a -4.7352 110a 0.9925 4.36
97a -4.7352 112a 1.1807 3.03
97a -4.7352 113a 1.1897 3.65
97a -4.7352 115a 1.3384 2.13

78 singlet∆E (eV): 5.38Osc. strength : 2.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9763 101a 0.1826 3.14
91a -5.9763 102a 0.2208 1.08
93a -5.8090 103a 0.3452 8.19
94a -5.7583 103a 0.3452 4.95
95a -5.4613 104a 0.4509 1.2
95a -5.4613 105a 0.4827 1.28
95a -5.4613 107a 0.8090 2.15
97a -4.7352 107a 0.8090 3.32
97a -4.7352 108a 0.8638 1.13
97a -4.7352 110a 0.9925 2.54

79 singlet∆E (eV): 5.38Osc. strength : 2.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9763 101a 0.1826 1.65
91a -5.9763 102a 0.2208 2.36
92a -5.8655 102a 0.2208 5.91
93a -5.8090 101a 0.1826 2.6
93a -5.8090 103a 0.3452 7.36
94a -5.7583 103a 0.3452 3.73
95a -5.4613 104a 0.4509 6.5
95a -5.4613 105a 0.4827 1.26
95a -5.4613 106a 0.7446 1.67
96a -5.2494 106a 0.7446 16.87

80 singlet∆E (eV): 5.39Osc. strength : 3.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 102a 0.2208 1.91
89a -6.2149 101a 0.1826 1.28
91a -5.9763 101a 0.1826 9.47
91a -5.9763 102a 0.2208 1.84
92a -5.8655 103a 0.3452 1.7
93a -5.8090 102a 0.2208 4.6
93a -5.8090 103a 0.3452 15.03
94a -5.7583 103a 0.3452 2.04
95a -5.4613 104a 0.4509 5.78
95a -5.4613 105a 0.4827 11.19

81 singlet∆E (eV): 5.40Osc. strength : 4.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1074 105a 0.4827 1
91a -5.9763 101a 0.1826 25.86
91a -5.9763 102a 0.2208 6.07
91a -5.9763 103a 0.3452 1.32
91a -5.9763 104a 0.4509 1.43
91a -5.9763 105a 0.4827 4.02
95a -5.4613 105a 0.4827 2.27
95a -5.4613 107a 0.8090 3.09
95a -5.4613 110a 0.9925 1.25
96a -5.2494 106a 0.7446 3

82 singlet∆E (eV): 5.41Osc. strength : 2.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1074 101a 0.1826 2.36
91a -5.9763 101a 0.1826 6.97
91a -5.9763 102a 0.2208 2.01
92a -5.8655 101a 0.1826 1.98
92a -5.8655 102a 0.2208 11.6
93a -5.8090 103a 0.3452 1.08
94a -5.7583 105a 0.4827 1.17
95a -5.4613 107a 0.8090 4.28
96a -5.2494 106a 0.7446 5.21
96a -5.2494 107a 0.8090 3.58

83 singlet∆E (eV): 5.42Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9763 101a 0.1826 3.85
92a -5.8655 101a 0.1826 2.46
92a -5.8655 102a 0.2208 31.62
92a -5.8655 104a 0.4509 2.05
93a -5.8090 102a 0.2208 1.55
95a -5.4613 106a 0.7446 3.06
96a -5.2494 107a 0.8090 1.17
96a -5.2494 109a 0.9002 1.57
96a -5.2494 110a 0.9925 2
97a -4.7352 113a 1.1897 1.36

84 singlet∆E (eV): 5.42Osc. strength : 3.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1074 102a 0.2208 1.76
90a -6.1074 107a 0.8090 1.1
91a -5.9763 101a 0.1826 4.54
91a -5.9763 102a 0.2208 2.76
92a -5.8655 101a 0.1826 1.29
92a -5.8655 102a 0.2208 6.69
92a -5.8655 104a 0.4509 1.16
93a -5.8090 103a 0.3452 1.59
95a -5.4613 104a 0.4509 2.64
95a -5.4613 106a 0.7446 5.16

85 singlet∆E (eV): 5.43Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9763 101a 0.1826 2.08
92a -5.8655 102a 0.2208 5.07
95a -5.4613 105a 0.4827 1.01
95a -5.4613 106a 0.7446 2.41
96a -5.2494 106a 0.7446 22.55
96a -5.2494 107a 0.8090 6.27
96a -5.2494 110a 0.9925 1.04
96a -5.2494 113a 1.1897 1.09
97a -4.7352 113a 1.1897 2.29
97a -4.7352 116a 1.3442 1.08

86 singlet∆E (eV): 5.44Osc. strength : 7.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 102a 0.2208 1.24
89a -6.2149 101a 0.1826 2.09
89a -6.2149 102a 0.2208 1.71
89a -6.2149 107a 0.8090 2.71
89a -6.2149 110a 0.9925 1.47
90a -6.1074 102a 0.2208 1.22
90a -6.1074 103a 0.3452 1.41
90a -6.1074 107a 0.8090 4.4
90a -6.1074 110a 0.9925 1.73
90a -6.1074 111a 1.1214 4.49

87 singlet∆E (eV): 5.46Osc. strength : 6.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1074 107a 0.8090 2.53
90a -6.1074 110a 0.9925 1.29
91a -5.9763 102a 0.2208 1.43
91a -5.9763 103a 0.3452 1.65
91a -5.9763 107a 0.8090 1.98
91a -5.9763 112a 1.1807 1.01
93a -5.8090 103a 0.3452 1.59
98a -4.7243 109a 0.9002 2.03
98a -4.7243 110a 0.9925 1.72
98a -4.7243 112a 1.1807 1.52

88 singlet∆E (eV): 5.46Osc. strength : 1.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2149 102a 0.2208 1.61
90a -6.1074 101a 0.1826 7.8
90a -6.1074 102a 0.2208 1.21
90a -6.1074 107a 0.8090 3.64
90a -6.1074 110a 0.9925 1.83
91a -5.9763 102a 0.2208 4.43
92a -5.8655 102a 0.2208 3.42
93a -5.8090 105a 0.4827 2.22
94a -5.7583 105a 0.4827 1.56
95a -5.4613 105a 0.4827 1.27

89 singlet∆E (eV): 5.48Osc. strength : 5.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2149 111a 1.1214 2.48
89a -6.2149 112a 1.1807 1.54
90a -6.1074 101a 0.1826 5.1
90a -6.1074 103a 0.3452 1.7
90a -6.1074 107a 0.8090 9.27
90a -6.1074 110a 0.9925 4.62
91a -5.9763 101a 0.1826 2.45
91a -5.9763 102a 0.2208 10.83
91a -5.9763 103a 0.3452 2.49
91a -5.9763 107a 0.8090 1.8

90 singlet∆E (eV): 5.48Osc. strength : 2.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9763 102a 0.2208 13.63
91a -5.9763 107a 0.8090 1.09
93a -5.8090 103a 0.3452 3.42
94a -5.7583 104a 0.4509 1.32
95a -5.4613 106a 0.7446 2.56
97a -4.7352 114a 1.2563 4.86
97a -4.7352 115a 1.3384 4.94
97a -4.7352 117a 1.5457 3.11
97a -4.7352 118a 1.5966 1.29
98a -4.7243 113a 1.1897 2.73

91 singlet∆E (eV): 5.49Osc. strength : 4.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9763 102a 0.2208 1.92
92a -5.8655 102a 0.2208 1.73
93a -5.8090 103a 0.3452 4.82
94a -5.7583 104a 0.4509 1.07
95a -5.4613 106a 0.7446 4.92
96a -5.2494 106a 0.7446 1.47
96a -5.2494 107a 0.8090 1.38
96a -5.2494 109a 0.9002 5.01
96a -5.2494 111a 1.1214 1.18
97a -4.7352 114a 1.2563 10.22

92 singlet∆E (eV): 5.49Osc. strength : 3.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9763 101a 0.1826 2.36
91a -5.9763 102a 0.2208 7.14
92a -5.8655 103a 0.3452 1.17
93a -5.8090 103a 0.3452 5.43
95a -5.4613 104a 0.4509 1.37
95a -5.4613 106a 0.7446 1.82
96a -5.2494 113a 1.1897 1.18
98a -4.7243 114a 1.2563 8.54
99a -4.6991 112a 1.1807 1.06
99a -4.6991 114a 1.2563 2.81

93 singlet∆E (eV): 5.51Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2149 101a 0.1826 1.16
90a -6.1074 101a 0.1826 6.92
90a -6.1074 102a 0.2208 2.44
90a -6.1074 104a 0.4509 2.68
90a -6.1074 107a 0.8090 1.2
91a -5.9763 102a 0.2208 1.13
93a -5.8090 104a 0.4509 1.6
93a -5.8090 105a 0.4827 2.9
94a -5.7583 104a 0.4509 2.31
95a -5.4613 106a 0.7446 23.1

94 singlet∆E (eV): 5.52Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 102a 0.2208 1.51
90a -6.1074 101a 0.1826 4.33
90a -6.1074 102a 0.2208 1.77
90a -6.1074 104a 0.4509 1.3
91a -5.9763 105a 0.4827 1.09
92a -5.8655 103a 0.3452 1.52
92a -5.8655 104a 0.4509 1.07
93a -5.8090 104a 0.4509 3.46
93a -5.8090 105a 0.4827 3.38
94a -5.7583 104a 0.4509 13.4

95 singlet∆E (eV): 5.53Osc. strength : 3.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9763 102a 0.2208 1.6
93a -5.8090 105a 0.4827 1.67
95a -5.4613 106a 0.7446 16.51
95a -5.4613 107a 0.8090 1.84
96a -5.2494 108a 0.8638 1.7
96a -5.2494 109a 0.9002 3.56
97a -4.7352 115a 1.3384 1.26
99a -4.6991 112a 1.1807 1.61
99a -4.6991 113a 1.1897 2.8
99a -4.6991 114a 1.2563 6.92

96 singlet∆E (eV): 5.55Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9763 101a 0.1826 1.96
91a -5.9763 102a 0.2208 1.58
91a -5.9763 103a 0.3452 3.5
92a -5.8655 103a 0.3452 61.86
92a -5.8655 104a 0.4509 1.98
93a -5.8090 103a 0.3452 3.46
93a -5.8090 107a 0.8090 1.29
99a -4.6991 118a 1.5966 1.15

97 singlet∆E (eV): 5.55Osc. strength : 1.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 101a 0.1826 2.92
88a -6.4167 102a 0.2208 1.3
89a -6.2149 101a 0.1826 4.22
89a -6.2149 102a 0.2208 2.05
90a -6.1074 101a 0.1826 1.7
90a -6.1074 102a 0.2208 2.44
90a -6.1074 105a 0.4827 3.13
91a -5.9763 103a 0.3452 9.51
92a -5.8655 104a 0.4509 2.56
92a -5.8655 105a 0.4827 2.16

98 singlet∆E (eV): 5.56Osc. strength : 3.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9763 103a 0.3452 2.84
98a -4.7243 108a 0.8638 1.1
98a -4.7243 109a 0.9002 1.12
98a -4.7243 110a 0.9925 1.07
98a -4.7243 111a 1.1214 4.99
98a -4.7243 112a 1.1807 23.28
98a -4.7243 114a 1.2563 7.3
98a -4.7243 115a 1.3384 2.98
98a -4.7243 116a 1.3442 25.66
98a -4.7243 117a 1.5457 1.96

99 singlet∆E (eV): 5.56Osc. strength : 1.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 101a 0.1826 1.61
89a -6.2149 101a 0.1826 3.72
89a -6.2149 102a 0.2208 2.08
89a -6.2149 103a 0.3452 1.12
89a -6.2149 104a 0.4509 1.25
90a -6.1074 101a 0.1826 1.93
91a -5.9763 103a 0.3452 3.81
92a -5.8655 103a 0.3452 1.57
93a -5.8090 105a 0.4827 2.62
94a -5.7583 104a 0.4509 18.19

100 singlet∆E (eV): 5.57Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1074 101a 0.1826 1.07
91a -5.9763 102a 0.2208 2.44
91a -5.9763 103a 0.3452 1.49
92a -5.8655 104a 0.4509 1.27
93a -5.8090 104a 0.4509 4.64
94a -5.7583 107a 0.8090 1.16
95a -5.4613 105a 0.4827 1.95
95a -5.4613 106a 0.7446 2.32
95a -5.4613 107a 0.8090 5.07
95a -5.4613 108a 0.8638 1.89

101 singlet∆E (eV): 5.59Osc. strength : 1.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 101a 0.1826 1.09
88a -6.4167 102a 0.2208 1.6
88a -6.4167 103a 0.3452 1.01
89a -6.2149 101a 0.1826 3.04
89a -6.2149 103a 0.3452 1.11
90a -6.1074 102a 0.2208 1.9
91a -5.9763 102a 0.2208 3.85
91a -5.9763 103a 0.3452 11.47
93a -5.8090 105a 0.4827 1.87
93a -5.8090 106a 0.7446 1.6

102 singlet∆E (eV): 5.60Osc. strength : 2.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2149 101a 0.1826 5.07
89a -6.2149 102a 0.2208 1.71
89a -6.2149 104a 0.4509 1.09
90a -6.1074 101a 0.1826 1.98
90a -6.1074 103a 0.3452 1.03
90a -6.1074 104a 0.4509 1.36
90a -6.1074 105a 0.4827 1.55
91a -5.9763 103a 0.3452 10.23
92a -5.8655 106a 0.7446 1.92
94a -5.7583 104a 0.4509 7.27

103 singlet∆E (eV): 5.61Osc. strength : 5.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 102a 0.2208 1.14
89a -6.2149 103a 0.3452 1.15
91a -5.9763 103a 0.3452 8.4
94a -5.7583 104a 0.4509 2.03
94a -5.7583 105a 0.4827 1.16
97a -4.7352 111a 1.1214 4.09
97a -4.7352 112a 1.1807 8.34
97a -4.7352 113a 1.1897 6.88
97a -4.7352 115a 1.3384 10.58
97a -4.7352 116a 1.3442 19.41

104 singlet∆E (eV): 5.62Osc. strength : 6.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2149 101a 0.1826 3.06
92a -5.8655 107a 0.8090 1.41
93a -5.8090 101a 0.1826 3.22
93a -5.8090 102a 0.2208 2.15
93a -5.8090 105a 0.4827 3.21
94a -5.7583 101a 0.1826 1.36
94a -5.7583 105a 0.4827 7.59
94a -5.7583 106a 0.7446 3.15
94a -5.7583 107a 0.8090 3.57
95a -5.4613 107a 0.8090 1.2

105 singlet∆E (eV): 5.63Osc. strength : 8.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -5.7583 105a 0.4827 3
94a -5.7583 106a 0.7446 1.17
96a -5.2494 104a 0.4509 1.78
96a -5.2494 109a 0.9002 12.21
96a -5.2494 110a 0.9925 9.05
97a -4.7352 117a 1.5457 1.08
97a -4.7352 119a 1.6457 2.03
98a -4.7243 112a 1.1807 1.11
98a -4.7243 113a 1.1897 3.26
98a -4.7243 114a 1.2563 2.56

106 singlet∆E (eV): 5.64Osc. strength : 6.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2149 102a 0.2208 2.45
89a -6.2149 103a 0.3452 1.85
89a -6.2149 107a 0.8090 2.25
89a -6.2149 110a 0.9925 1.32
91a -5.9763 103a 0.3452 6.92
92a -5.8655 104a 0.4509 1.2
93a -5.8090 104a 0.4509 6.12
93a -5.8090 105a 0.4827 3.18
94a -5.7583 107a 0.8090 3.76
94a -5.7583 110a 0.9925 1.58

107 singlet∆E (eV): 5.65Osc. strength : 3.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9763 103a 0.3452 1.05
92a -5.8655 101a 0.1826 1.48
92a -5.8655 104a 0.4509 1.31
94a -5.7583 105a 0.4827 1.54
95a -5.4613 106a 0.7446 2.45
95a -5.4613 107a 0.8090 1.19
95a -5.4613 108a 0.8638 5.53
96a -5.2494 108a 0.8638 1.98
96a -5.2494 109a 0.9002 6.52
96a -5.2494 110a 0.9925 2.01

108 singlet∆E (eV): 5.66Osc. strength : 2.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.7960 103a 0.3452 1.14
88a -6.4167 101a 0.1826 3.45
88a -6.4167 102a 0.2208 4.31
88a -6.4167 103a 0.3452 1.75
89a -6.2149 101a 0.1826 1.51
89a -6.2149 102a 0.2208 8.02
91a -5.9763 101a 0.1826 2.86
91a -5.9763 102a 0.2208 3.18
91a -5.9763 103a 0.3452 1.31
92a -5.8655 103a 0.3452 3.48

109 singlet∆E (eV): 5.66Osc. strength : 5.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2149 101a 0.1826 1.17
90a -6.1074 101a 0.1826 3.4
90a -6.1074 102a 0.2208 2.22
93a -5.8090 105a 0.4827 1.19
94a -5.7583 107a 0.8090 1.16
95a -5.4613 107a 0.8090 1.81
96a -5.2494 110a 0.9925 1.13
96a -5.2494 111a 1.1214 2.36
96a -5.2494 113a 1.1897 1.05
98a -4.7243 113a 1.1897 2

110 singlet∆E (eV): 5.66Osc. strength : 2.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 102a 0.2208 2.4
88a -6.4167 103a 0.3452 1.41
89a -6.2149 101a 0.1826 7.7
90a -6.1074 101a 0.1826 2.15
90a -6.1074 102a 0.2208 1.18
91a -5.9763 103a 0.3452 2.75
93a -5.8090 103a 0.3452 2.11
93a -5.8090 105a 0.4827 2.71
94a -5.7583 104a 0.4509 1.6
94a -5.7583 105a 0.4827 4.09

111 singlet∆E (eV): 5.67Osc. strength : 8.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 101a 0.1826 1.06
88a -6.4167 102a 0.2208 3.81
88a -6.4167 103a 0.3452 1.24
89a -6.2149 102a 0.2208 2.15
90a -6.1074 101a 0.1826 8.11
90a -6.1074 102a 0.2208 12.46
91a -5.9763 101a 0.1826 3.22
92a -5.8655 102a 0.2208 1.72
92a -5.8655 104a 0.4509 1.34
92a -5.8655 105a 0.4827 3.48

112 singlet∆E (eV): 5.68Osc. strength : 3.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2149 102a 0.2208 1.49
90a -6.1074 101a 0.1826 8.92
90a -6.1074 102a 0.2208 5.8
92a -5.8655 101a 0.1826 1.65
92a -5.8655 102a 0.2208 1.08
92a -5.8655 104a 0.4509 1.13
92a -5.8655 105a 0.4827 3.33
93a -5.8090 104a 0.4509 1.45
94a -5.7583 104a 0.4509 1.31
94a -5.7583 105a 0.4827 7.46

113 singlet∆E (eV): 5.69Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 101a 0.1826 1.54
89a -6.2149 101a 0.1826 1.49
92a -5.8655 107a 0.8090 1.57
93a -5.8090 104a 0.4509 16.07
93a -5.8090 105a 0.4827 2.14
93a -5.8090 110a 0.9925 1.6
93a -5.8090 111a 1.1214 1.53
94a -5.7583 104a 0.4509 2.51
94a -5.7583 106a 0.7446 1.14
95a -5.4613 106a 0.7446 1.03

114 singlet∆E (eV): 5.69Osc. strength : 2.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2149 102a 0.2208 1.17
91a -5.9763 103a 0.3452 1.82
92a -5.8655 105a 0.4827 1.4
93a -5.8090 104a 0.4509 2.44
93a -5.8090 105a 0.4827 2.95
93a -5.8090 110a 0.9925 1.28
94a -5.7583 104a 0.4509 1.51
94a -5.7583 105a 0.4827 4.48
94a -5.7583 106a 0.7446 1.03
95a -5.4613 108a 0.8638 1.42

115 singlet∆E (eV): 5.70Osc. strength : 5.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2149 101a 0.1826 7.46
90a -6.1074 101a 0.1826 12.74
90a -6.1074 102a 0.2208 3.72
91a -5.9763 105a 0.4827 1.81
92a -5.8655 104a 0.4509 1.03
93a -5.8090 105a 0.4827 6.21
94a -5.7583 105a 0.4827 3.48
94a -5.7583 106a 0.7446 2.12
95a -5.4613 109a 0.9002 2.46
95a -5.4613 110a 0.9925 1.42

116 singlet∆E (eV): 5.71Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 102a 0.2208 5.09
88a -6.4167 103a 0.3452 1.4
89a -6.2149 102a 0.2208 2.13
89a -6.2149 107a 0.8090 1.71
89a -6.2149 110a 0.9925 1.01
91a -5.9763 103a 0.3452 4.22
93a -5.8090 105a 0.4827 4.19
93a -5.8090 112a 1.1807 1.22
94a -5.7583 107a 0.8090 1.15
94a -5.7583 110a 0.9925 1.72

117 singlet∆E (eV): 5.71Osc. strength : 4.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 102a 0.2208 4.3
89a -6.2149 101a 0.1826 6.77
89a -6.2149 104a 0.4509 1.48
90a -6.1074 101a 0.1826 1.63
90a -6.1074 102a 0.2208 26.55
90a -6.1074 104a 0.4509 1.54
90a -6.1074 105a 0.4827 1.05
92a -5.8655 102a 0.2208 1.14
92a -5.8655 104a 0.4509 1.41
93a -5.8090 104a 0.4509 4.75

118 singlet∆E (eV): 5.72Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.7960 103a 0.3452 1.14
88a -6.4167 102a 0.2208 2.2
88a -6.4167 103a 0.3452 1.16
89a -6.2149 101a 0.1826 3.16
89a -6.2149 107a 0.8090 1.3
90a -6.1074 101a 0.1826 1.62
90a -6.1074 102a 0.2208 6.77
91a -5.9763 103a 0.3452 4.49
91a -5.9763 107a 0.8090 1.58
92a -5.8655 103a 0.3452 1.39

119 singlet∆E (eV): 5.73Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2149 101a 0.1826 1.08
90a -6.1074 102a 0.2208 1.5
91a -5.9763 107a 0.8090 1.07
92a -5.8655 104a 0.4509 3.41
92a -5.8655 106a 0.7446 1.05
92a -5.8655 107a 0.8090 1.56
95a -5.4613 107a 0.8090 2.04
95a -5.4613 113a 1.1897 1.05
96a -5.2494 108a 0.8638 2.9
96a -5.2494 111a 1.1214 7.49

120 singlet∆E (eV): 5.73Osc. strength : 5.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2149 102a 0.2208 3.96
90a -6.1074 105a 0.4827 1.01
92a -5.8655 101a 0.1826 1.97
92a -5.8655 102a 0.2208 4.08
92a -5.8655 103a 0.3452 2.72
92a -5.8655 104a 0.4509 11.21
92a -5.8655 105a 0.4827 12.03
92a -5.8655 107a 0.8090 1.04
93a -5.8090 101a 0.1826 1.12
93a -5.8090 105a 0.4827 6.81

121 singlet∆E (eV): 5.74Osc. strength : 4.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2149 101a 0.1826 2.25
89a -6.2149 102a 0.2208 1.14
91a -5.9763 105a 0.4827 1.19
92a -5.8655 104a 0.4509 6.66
92a -5.8655 105a 0.4827 2.56
92a -5.8655 106a 0.7446 2.69
93a -5.8090 105a 0.4827 5.33
93a -5.8090 106a 0.7446 4.75
94a -5.7583 106a 0.7446 7.37
94a -5.7583 107a 0.8090 1.65

122 singlet∆E (eV): 5.75Osc. strength : 1.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2149 101a 0.1826 2
89a -6.2149 102a 0.2208 3.2
90a -6.1074 103a 0.3452 1.12
97a -4.7352 118a 1.5966 2.63
97a -4.7352 119a 1.6457 2.31
98a -4.7243 110a 0.9925 5.02
98a -4.7243 111a 1.1214 1.54
98a -4.7243 113a 1.1897 1.3
98a -4.7243 115a 1.3384 1.94
98a -4.7243 117a 1.5457 6.88

123 singlet∆E (eV): 5.75Osc. strength : 3.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2149 101a 0.1826 3.12
89a -6.2149 102a 0.2208 2.12
92a -5.8655 102a 0.2208 1.03
92a -5.8655 103a 0.3452 1.06
92a -5.8655 104a 0.4509 5.12
92a -5.8655 106a 0.7446 1.23
92a -5.8655 107a 0.8090 1.47
92a -5.8655 110a 0.9925 2.38
95a -5.4613 109a 0.9002 1.71
95a -5.4613 110a 0.9925 1.17

124 singlet∆E (eV): 5.76Osc. strength : 3.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.8090 105a 0.4827 1.61
94a -5.7583 106a 0.7446 2.86
95a -5.4613 109a 0.9002 2.53
96a -5.2494 110a 0.9925 2.32
96a -5.2494 112a 1.1807 1
96a -5.2494 113a 1.1897 1.42
96a -5.2494 114a 1.2563 1.12
97a -4.7352 114a 1.2563 5.53
97a -4.7352 115a 1.3384 7.41
97a -4.7352 116a 1.3442 1.66

125 singlet∆E (eV): 5.76Osc. strength : 1.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 101a 0.1826 2.06
89a -6.2149 101a 0.1826 6.18
89a -6.2149 102a 0.2208 29.57
89a -6.2149 103a 0.3452 1.85
89a -6.2149 107a 0.8090 1.15
93a -5.8090 104a 0.4509 1.52
93a -5.8090 106a 0.7446 1.28
94a -5.7583 105a 0.4827 1.21
94a -5.7583 106a 0.7446 1.96
94a -5.7583 111a 1.1214 1.23

126 singlet∆E (eV): 5.76Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2149 103a 0.3452 2.03
90a -6.1074 103a 0.3452 2.21
92a -5.8655 104a 0.4509 2.83
93a -5.8090 104a 0.4509 1.11
94a -5.7583 106a 0.7446 2.49
94a -5.7583 107a 0.8090 5.75
94a -5.7583 111a 1.1214 1.8
95a -5.4613 107a 0.8090 2.5
95a -5.4613 109a 0.9002 5.18
96a -5.2494 111a 1.1214 3.9

127 singlet∆E (eV): 5.78Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 101a 0.1826 1.2
89a -6.2149 101a 0.1826 1.33
89a -6.2149 102a 0.2208 2.29
90a -6.1074 103a 0.3452 4.01
91a -5.9763 107a 0.8090 1.47
94a -5.7583 104a 0.4509 1.1
94a -5.7583 105a 0.4827 1.1
94a -5.7583 106a 0.7446 8.67
94a -5.7583 107a 0.8090 1.65
95a -5.4613 107a 0.8090 5.08

128 singlet∆E (eV): 5.79Osc. strength : 1.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9763 107a 0.8090 2.36
92a -5.8655 104a 0.4509 1.34
92a -5.8655 105a 0.4827 11.16
92a -5.8655 106a 0.7446 2.92
93a -5.8090 104a 0.4509 2.76
93a -5.8090 107a 0.8090 1.52
94a -5.7583 106a 0.7446 2.6
95a -5.4613 108a 0.8638 3.11
95a -5.4613 110a 0.9925 1.04
96a -5.2494 111a 1.1214 1.82

129 singlet∆E (eV): 5.79Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 102a 0.2208 1.24
89a -6.2149 103a 0.3452 2.12
89a -6.2149 107a 0.8090 1.3
90a -6.1074 102a 0.2208 1.11
91a -5.9763 101a 0.1826 1.62
91a -5.9763 104a 0.4509 3.52
91a -5.9763 105a 0.4827 1.94
91a -5.9763 107a 0.8090 2.59
91a -5.9763 112a 1.1807 1.02
92a -5.8655 104a 0.4509 1.83

130 singlet∆E (eV): 5.80Osc. strength : 8.00E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9763 103a 0.3452 1.66
91a -5.9763 107a 0.8090 3.08
91a -5.9763 110a 0.9925 1.18
93a -5.8090 106a 0.7446 1.2
94a -5.7583 104a 0.4509 1.22
94a -5.7583 106a 0.7446 1.07
95a -5.4613 108a 0.8638 12.52
95a -5.4613 111a 1.1214 6.33
95a -5.4613 113a 1.1897 1.79
96a -5.2494 110a 0.9925 1.17

131 singlet∆E (eV): 5.80Osc. strength : 1.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1074 101a 0.1826 1.51
90a -6.1074 103a 0.3452 1.21
92a -5.8655 105a 0.4827 18.42
92a -5.8655 110a 0.9925 1.9
93a -5.8090 107a 0.8090 1.57
95a -5.4613 108a 0.8638 3.51
96a -5.2494 114a 1.2563 1.48
97a -4.7352 117a 1.5457 1.07
98a -4.7243 114a 1.2563 4.17
98a -4.7243 116a 1.3442 1.63

132 singlet∆E (eV): 5.81Osc. strength : 9.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 101a 0.1826 1.6
88a -6.4167 102a 0.2208 2.09
90a -6.1074 103a 0.3452 2.91
90a -6.1074 105a 0.4827 1.38
91a -5.9763 105a 0.4827 5.8
92a -5.8655 105a 0.4827 4.05
93a -5.8090 104a 0.4509 1.42
94a -5.7583 104a 0.4509 1.49
94a -5.7583 106a 0.7446 14.41
94a -5.7583 107a 0.8090 5.99

133 singlet∆E (eV): 5.82Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2149 103a 0.3452 8.72
91a -5.9763 105a 0.4827 2.59
92a -5.8655 105a 0.4827 1.74
93a -5.8090 106a 0.7446 6.65
93a -5.8090 107a 0.8090 1.35
95a -5.4613 108a 0.8638 7.56
95a -5.4613 109a 0.9002 1.89
95a -5.4613 110a 0.9925 9.34
95a -5.4613 111a 1.1214 1.69
96a -5.2494 113a 1.1897 3.28

134 singlet∆E (eV): 5.83Osc. strength : 7.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 102a 0.2208 1.26
89a -6.2149 102a 0.2208 1.4
89a -6.2149 103a 0.3452 4.81
90a -6.1074 101a 0.1826 2.47
90a -6.1074 103a 0.3452 25.72
91a -5.9763 105a 0.4827 6.11
92a -5.8655 105a 0.4827 1.41
93a -5.8090 105a 0.4827 1.1
93a -5.8090 106a 0.7446 1.59
95a -5.4613 107a 0.8090 2.41

135 singlet∆E (eV): 5.84Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1074 101a 0.1826 1.61
90a -6.1074 102a 0.2208 1.13
90a -6.1074 103a 0.3452 3.12
91a -5.9763 101a 0.1826 2.32
91a -5.9763 102a 0.2208 1.17
91a -5.9763 104a 0.4509 28.07
91a -5.9763 105a 0.4827 5.5
91a -5.9763 106a 0.7446 2.47
91a -5.9763 110a 0.9925 3.26
91a -5.9763 111a 1.1214 1.89

136 singlet∆E (eV): 5.84Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 101a 0.1826 4.76
88a -6.4167 102a 0.2208 1.62
89a -6.2149 103a 0.3452 1.7
90a -6.1074 103a 0.3452 7.75
90a -6.1074 105a 0.4827 1.6
91a -5.9763 104a 0.4509 5.08
91a -5.9763 105a 0.4827 2.11
91a -5.9763 106a 0.7446 1.05
91a -5.9763 107a 0.8090 1.32
93a -5.8090 104a 0.4509 2.43

137 singlet∆E (eV): 5.85Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1074 103a 0.3452 4.73
91a -5.9763 106a 0.7446 1.04
91a -5.9763 107a 0.8090 3.1
91a -5.9763 110a 0.9925 1.35
91a -5.9763 111a 1.1214 1.19
92a -5.8655 104a 0.4509 5.64
92a -5.8655 105a 0.4827 7.23
92a -5.8655 106a 0.7446 3.27
92a -5.8655 107a 0.8090 1.27
93a -5.8090 106a 0.7446 2.48

138 singlet∆E (eV): 5.85Osc. strength : 7.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2149 102a 0.2208 1.34
90a -6.1074 103a 0.3452 1.8
91a -5.9763 104a 0.4509 1.87
91a -5.9763 105a 0.4827 11.44
91a -5.9763 111a 1.1214 6.77
91a -5.9763 112a 1.1807 1.94
91a -5.9763 116a 1.3442 2.19
91a -5.9763 118a 1.5966 4.47
93a -5.8090 104a 0.4509 1.06
93a -5.8090 107a 0.8090 2.66

139 singlet∆E (eV): 5.86Osc. strength : 2.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 102a 0.2208 1.39
89a -6.2149 103a 0.3452 3.04
90a -6.1074 102a 0.2208 1.47
90a -6.1074 103a 0.3452 15.38
90a -6.1074 107a 0.8090 1.15
91a -5.9763 104a 0.4509 9.13
91a -5.9763 105a 0.4827 6.84
91a -5.9763 106a 0.7446 2.19
91a -5.9763 107a 0.8090 2.92
91a -5.9763 111a 1.1214 2.26

140 singlet∆E (eV): 5.86Osc. strength : 8.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2149 103a 0.3452 9.28
91a -5.9763 101a 0.1826 1.47
91a -5.9763 102a 0.2208 1.7
91a -5.9763 103a 0.3452 1.23
91a -5.9763 105a 0.4827 10.64
92a -5.8655 106a 0.7446 14.06
92a -5.8655 107a 0.8090 1.65
93a -5.8090 104a 0.4509 1.33
94a -5.7583 106a 0.7446 2.26
95a -5.4613 110a 0.9925 4.3

141 singlet∆E (eV): 5.87Osc. strength : 9.95E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 103a 0.3452 1.07
89a -6.2149 103a 0.3452 19.09
89a -6.2149 107a 0.8090 1.2
89a -6.2149 110a 0.9925 1.04
90a -6.1074 103a 0.3452 4.97
91a -5.9763 111a 1.1214 1.27
92a -5.8655 104a 0.4509 1.65
92a -5.8655 106a 0.7446 1.83
94a -5.7583 107a 0.8090 1.54
95a -5.4613 108a 0.8638 3.33

142 singlet∆E (eV): 5.88Osc. strength : 8.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9763 105a 0.4827 3.65
92a -5.8655 104a 0.4509 1.11
95a -5.4613 109a 0.9002 2.15
95a -5.4613 110a 0.9925 2.07
95a -5.4613 113a 1.1897 1.28
96a -5.2494 114a 1.2563 1.29
97a -4.7352 114a 1.2563 2.99
97a -4.7352 115a 1.3384 8.89
97a -4.7352 117a 1.5457 4.21
97a -4.7352 118a 1.5966 4.96

143 singlet∆E (eV): 5.88Osc. strength : 6.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 101a 0.1826 1.07
91a -5.9763 105a 0.4827 1.19
92a -5.8655 106a 0.7446 2.77
95a -5.4613 108a 0.8638 1.73
96a -5.2494 114a 1.2563 2.97
97a -4.7352 117a 1.5457 1.74
97a -4.7352 120a 1.6982 4.54
97a -4.7352 121a 1.7525 1.92
98a -4.7243 113a 1.1897 1.26
98a -4.7243 115a 1.3384 5.64

144 singlet∆E (eV): 5.89Osc. strength : 3.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 101a 0.1826 1.95
91a -5.9763 111a 1.1214 2.6
92a -5.8655 107a 0.8090 1.21
93a -5.8090 107a 0.8090 1.12
93a -5.8090 111a 1.1214 1.26
94a -5.7583 106a 0.7446 1.36
98a -4.7243 115a 1.3384 12.47
98a -4.7243 117a 1.5457 2.84
98a -4.7243 118a 1.5966 5.15
98a -4.7243 119a 1.6457 21.65

145 singlet∆E (eV): 5.90Osc. strength : 3.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 101a 0.1826 4.93
89a -6.2149 111a 1.1214 1.11
90a -6.1074 103a 0.3452 2.61
91a -5.9763 102a 0.2208 1.09
91a -5.9763 105a 0.4827 3.88
91a -5.9763 107a 0.8090 1.37
91a -5.9763 111a 1.1214 5.18
91a -5.9763 116a 1.3442 1.3
91a -5.9763 118a 1.5966 1.57
92a -5.8655 106a 0.7446 1.48

146 singlet∆E (eV): 5.90Osc. strength : 2.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2149 101a 0.1826 1.48
89a -6.2149 103a 0.3452 11.42
89a -6.2149 107a 0.8090 2.21
90a -6.1074 111a 1.1214 1.23
92a -5.8655 104a 0.4509 2.37
92a -5.8655 105a 0.4827 2.8
92a -5.8655 106a 0.7446 17.97
92a -5.8655 107a 0.8090 1.53
92a -5.8655 112a 1.1807 1.08
93a -5.8090 106a 0.7446 2.98

147 singlet∆E (eV): 5.91Osc. strength : 4.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9763 104a 0.4509 2.33
92a -5.8655 106a 0.7446 7.31
92a -5.8655 107a 0.8090 1.87
92a -5.8655 111a 1.1214 1.54
92a -5.8655 113a 1.1897 2.23
93a -5.8090 107a 0.8090 1.56
95a -5.4613 113a 1.1897 1.42
96a -5.2494 116a 1.3442 1.88
97a -4.7352 113a 1.1897 2.09
97a -4.7352 115a 1.3384 2.43

148 singlet∆E (eV): 5.92Osc. strength : 5.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 101a 0.1826 3.62
89a -6.2149 103a 0.3452 1.61
90a -6.1074 105a 0.4827 1.11
91a -5.9763 104a 0.4509 5.7
91a -5.9763 106a 0.7446 2.15
92a -5.8655 106a 0.7446 1.14
93a -5.8090 107a 0.8090 1.09
95a -5.4613 111a 1.1214 2.83
95a -5.4613 112a 1.1807 1.62
96a -5.2494 113a 1.1897 3.14

149 singlet∆E (eV): 5.94Osc. strength : 3.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2149 106a 0.7446 2.3
89a -6.2149 111a 1.1214 1.55
90a -6.1074 111a 1.1214 1.3
90a -6.1074 112a 1.1807 1.15
90a -6.1074 116a 1.3442 1.24
90a -6.1074 118a 1.5966 2.7
91a -5.9763 104a 0.4509 2.71
91a -5.9763 111a 1.1214 1.66
91a -5.9763 118a 1.5966 1.72
92a -5.8655 106a 0.7446 1.2

150 singlet∆E (eV): 5.95Osc. strength : 4.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9763 105a 0.4827 1.86
91a -5.9763 107a 0.8090 1.47
92a -5.8655 104a 0.4509 1.36
92a -5.8655 106a 0.7446 1.45
92a -5.8655 107a 0.8090 9.43
93a -5.8090 107a 0.8090 5.89
94a -5.7583 107a 0.8090 2.95
95a -5.4613 113a 1.1897 12.08
96a -5.2494 112a 1.1807 4.09
96a -5.2494 114a 1.2563 4.17

151 singlet∆E (eV): 5.96Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 101a 0.1826 3.14
89a -6.2149 101a 0.1826 2.64
89a -6.2149 102a 0.2208 5.63
90a -6.1074 104a 0.4509 11.95
90a -6.1074 105a 0.4827 5.8
90a -6.1074 111a 1.1214 2.54
90a -6.1074 112a 1.1807 2.13
90a -6.1074 116a 1.3442 1.62
91a -5.9763 105a 0.4827 1.88
91a -5.9763 111a 1.1214 2.13

152 singlet∆E (eV): 5.96Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 101a 0.1826 3.4
88a -6.4167 102a 0.2208 1.82
89a -6.2149 105a 0.4827 2.55
90a -6.1074 101a 0.1826 3.76
90a -6.1074 102a 0.2208 2.24
90a -6.1074 104a 0.4509 13.41
90a -6.1074 109a 0.9002 1.13
90a -6.1074 110a 0.9925 1.24
90a -6.1074 111a 1.1214 1.63
90a -6.1074 112a 1.1807 1.79

153 singlet∆E (eV): 5.96Osc. strength : 3.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1074 104a 0.4509 2.93
91a -5.9763 105a 0.4827 1.15
92a -5.8655 106a 0.7446 2.62
93a -5.8090 106a 0.7446 1.83
93a -5.8090 108a 0.8638 1.44
93a -5.8090 111a 1.1214 1.36
93a -5.8090 112a 1.1807 1.16
96a -5.2494 112a 1.1807 1.51
96a -5.2494 113a 1.1897 4.78
96a -5.2494 114a 1.2563 4.56

154 singlet∆E (eV): 5.97Osc. strength : 3.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 101a 0.1826 2.94
88a -6.4167 102a 0.2208 2.14
89a -6.2149 101a 0.1826 2.94
89a -6.2149 118a 1.5966 1.04
90a -6.1074 105a 0.4827 3.81
90a -6.1074 111a 1.1214 2.4
90a -6.1074 112a 1.1807 2.19
90a -6.1074 116a 1.3442 1.44
91a -5.9763 104a 0.4509 2.41
91a -5.9763 107a 0.8090 1.1

155 singlet∆E (eV): 5.98Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.7960 101a 0.1826 1.08
88a -6.4167 101a 0.1826 2.31
88a -6.4167 103a 0.3452 2.64
89a -6.2149 101a 0.1826 4.72
89a -6.2149 102a 0.2208 2.31
89a -6.2149 105a 0.4827 1.93
90a -6.1074 105a 0.4827 13.88
91a -5.9763 111a 1.1214 1.19
93a -5.8090 106a 0.7446 1.49
93a -5.8090 108a 0.8638 2.55

156 singlet∆E (eV): 5.99Osc. strength : 5.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 101a 0.1826 2.33
88a -6.4167 103a 0.3452 2.23
89a -6.2149 104a 0.4509 1.61
89a -6.2149 105a 0.4827 1.69
89a -6.2149 111a 1.1214 1.81
89a -6.2149 112a 1.1807 1.04
90a -6.1074 105a 0.4827 5.45
90a -6.1074 118a 1.5966 1.62
91a -5.9763 104a 0.4509 3.64
91a -5.9763 106a 0.7446 3.45

157 singlet∆E (eV): 5.99Osc. strength : 3.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 101a 0.1826 3.89
88a -6.4167 103a 0.3452 2.56
90a -6.1074 105a 0.4827 3.6
93a -5.8090 106a 0.7446 7.23
93a -5.8090 107a 0.8090 1.3
93a -5.8090 111a 1.1214 2.22
95a -5.4613 112a 1.1807 5.85
95a -5.4613 114a 1.2563 5.18
96a -5.2494 111a 1.1214 1.06
96a -5.2494 115a 1.3384 7.17

158 singlet∆E (eV): 6.01Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 101a 0.1826 1.34
89a -6.2149 103a 0.3452 1.44
89a -6.2149 105a 0.4827 1.65
90a -6.1074 111a 1.1214 2.56
91a -5.9763 104a 0.4509 1.12
91a -5.9763 106a 0.7446 1.11
93a -5.8090 109a 0.9002 2.58
93a -5.8090 118a 1.5966 1.12
94a -5.7583 108a 0.8638 13.07
94a -5.7583 110a 0.9925 1

159 singlet∆E (eV): 6.01Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 101a 0.1826 2.13
88a -6.4167 102a 0.2208 3.15
88a -6.4167 103a 0.3452 1.19
88a -6.4167 104a 0.4509 1.73
89a -6.2149 105a 0.4827 1.03
90a -6.1074 102a 0.2208 1.04
90a -6.1074 111a 1.1214 2.34
90a -6.1074 112a 1.1807 1.92
90a -6.1074 116a 1.3442 1.21
91a -5.9763 106a 0.7446 4.01

160 singlet∆E (eV): 6.02Osc. strength : 1.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.7960 101a 0.1826 1.91
87a -6.7960 102a 0.2208 1.25
88a -6.4167 101a 0.1826 1.05
88a -6.4167 102a 0.2208 3.93
88a -6.4167 103a 0.3452 11.72
88a -6.4167 104a 0.4509 1.2
89a -6.2149 104a 0.4509 1.17
89a -6.2149 105a 0.4827 1.02
89a -6.2149 107a 0.8090 1.27
90a -6.1074 104a 0.4509 1.13

161 singlet∆E (eV): 6.03Osc. strength : 6.71E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 101a 0.1826 2.11
88a -6.4167 102a 0.2208 2.62
88a -6.4167 103a 0.3452 1.58
89a -6.2149 101a 0.1826 1.06
89a -6.2149 104a 0.4509 7.92
89a -6.2149 105a 0.4827 2.48
89a -6.2149 107a 0.8090 1.51
89a -6.2149 111a 1.1214 1.39
90a -6.1074 104a 0.4509 1.33
91a -5.9763 105a 0.4827 1.1

162 singlet∆E (eV): 6.03Osc. strength : 2.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 103a 0.3452 1.25
89a -6.2149 105a 0.4827 1.86
89a -6.2149 107a 0.8090 1.97
91a -5.9763 106a 0.7446 1.25
92a -5.8655 107a 0.8090 4.45
92a -5.8655 109a 0.9002 1.28
93a -5.8090 108a 0.8638 1.11
94a -5.7583 106a 0.7446 1.29
94a -5.7583 107a 0.8090 3.02
94a -5.7583 109a 0.9002 5.07

163 singlet∆E (eV): 6.04Osc. strength : 3.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 101a 0.1826 1.06
88a -6.4167 103a 0.3452 2.97
88a -6.4167 104a 0.4509 1.05
89a -6.2149 104a 0.4509 4.72
89a -6.2149 105a 0.4827 1.01
91a -5.9763 106a 0.7446 23.75
91a -5.9763 107a 0.8090 1.91
91a -5.9763 111a 1.1214 1.28
91a -5.9763 112a 1.1807 1.71
91a -5.9763 114a 1.2563 1.26

164 singlet∆E (eV): 6.04Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.7960 102a 0.2208 1.02
88a -6.4167 101a 0.1826 3.67
88a -6.4167 102a 0.2208 1.07
88a -6.4167 104a 0.4509 3
89a -6.2149 105a 0.4827 1.22
89a -6.2149 106a 0.7446 1.13
90a -6.1074 104a 0.4509 5.08
90a -6.1074 105a 0.4827 1.07
91a -5.9763 106a 0.7446 7.18
91a -5.9763 107a 0.8090 1.41

165 singlet∆E (eV): 6.05Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.7960 101a 0.1826 1.78
88a -6.4167 102a 0.2208 7.09
88a -6.4167 103a 0.3452 8.17
89a -6.2149 104a 0.4509 1.21
90a -6.1074 104a 0.4509 3.73
90a -6.1074 105a 0.4827 3.72
91a -5.9763 106a 0.7446 2.18
93a -5.8090 107a 0.8090 3.6
93a -5.8090 108a 0.8638 2.87
94a -5.7583 108a 0.8638 1.17

166 singlet∆E (eV): 6.06Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.7960 101a 0.1826 1.08
87a -6.7960 102a 0.2208 1.69
88a -6.4167 102a 0.2208 3.12
88a -6.4167 103a 0.3452 6.06
88a -6.4167 104a 0.4509 1.69
90a -6.1074 104a 0.4509 4.12
90a -6.1074 111a 1.1214 2.37
91a -5.9763 106a 0.7446 3.16
93a -5.8090 109a 0.9002 4.99
94a -5.7583 107a 0.8090 8.68

167 singlet∆E (eV): 6.08Osc. strength : 3.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2149 104a 0.4509 1.51
89a -6.2149 105a 0.4827 18.38
89a -6.2149 107a 0.8090 1.13
90a -6.1074 104a 0.4509 7.64
90a -6.1074 105a 0.4827 7.36
90a -6.1074 107a 0.8090 1.88
90a -6.1074 110a 0.9925 1.87
93a -5.8090 107a 0.8090 1.66
93a -5.8090 109a 0.9002 2.47
94a -5.7583 108a 0.8638 1.61

168 singlet∆E (eV): 6.08Osc. strength : 1.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 102a 0.2208 1.47
88a -6.4167 103a 0.3452 3.71
92a -5.8655 106a 0.7446 1.04
93a -5.8090 108a 0.8638 1.42
94a -5.7583 106a 0.7446 1.89
94a -5.7583 108a 0.8638 1.61
94a -5.7583 109a 0.9002 1.8
94a -5.7583 110a 0.9925 5.81
95a -5.4613 114a 1.2563 4.81
95a -5.4613 115a 1.3384 1.48

169 singlet∆E (eV): 6.09Osc. strength : 4.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 104a 0.4509 2.28
88a -6.4167 105a 0.4827 2.91
89a -6.2149 104a 0.4509 2.66
89a -6.2149 105a 0.4827 8.83
90a -6.1074 104a 0.4509 3.36
90a -6.1074 107a 0.8090 2.03
91a -5.9763 106a 0.7446 2
92a -5.8655 108a 0.8638 1.55
93a -5.8090 108a 0.8638 1.22
93a -5.8090 109a 0.9002 2.25

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2149 107a 0.8090 1.29
90a -6.1074 105a 0.4827 1.62
92a -5.8655 110a 0.9925 1.31
94a -5.7583 108a 0.8638 1.55
94a -5.7583 110a 0.9925 3.43
95a -5.4613 118a 1.5966 1.21
96a -5.2494 116a 1.3442 1.25
96a -5.2494 120a 1.6982 1.33
97a -4.7352 119a 1.6457 4.82
97a -4.7352 120a 1.6982 1.82

171 singlet∆E (eV): 6.11Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2149 104a 0.4509 3.72
89a -6.2149 105a 0.4827 4.63
90a -6.1074 104a 0.4509 2.32
90a -6.1074 106a 0.7446 1.82
90a -6.1074 111a 1.1214 1.03
93a -5.8090 107a 0.8090 1.92
93a -5.8090 108a 0.8638 1.32
94a -5.7583 110a 0.9925 2.72
94a -5.7583 111a 1.1214 1.61
95a -5.4613 112a 1.1807 1.28

172 singlet∆E (eV): 6.11Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.7960 101a 0.1826 3.17
87a -6.7960 102a 0.2208 1.56
89a -6.2149 104a 0.4509 11.96
89a -6.2149 105a 0.4827 2.77
90a -6.1074 104a 0.4509 2.44
90a -6.1074 105a 0.4827 2.15
90a -6.1074 107a 0.8090 1.65
92a -5.8655 110a 0.9925 1.27
93a -5.8090 108a 0.8638 18.22
93a -5.8090 110a 0.9925 5.34

173 singlet∆E (eV): 6.12Osc. strength : 7.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2149 104a 0.4509 1.04
89a -6.2149 105a 0.4827 3.64
90a -6.1074 105a 0.4827 6.2
90a -6.1074 106a 0.7446 1.42
91a -5.9763 106a 0.7446 2.61
92a -5.8655 107a 0.8090 2.21
93a -5.8090 106a 0.7446 1.43
93a -5.8090 107a 0.8090 5.69
93a -5.8090 109a 0.9002 15.78
93a -5.8090 110a 0.9925 1.15

174 singlet∆E (eV): 6.13Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 105a 0.4827 2.76
89a -6.2149 104a 0.4509 13.75
89a -6.2149 105a 0.4827 13.13
89a -6.2149 110a 0.9925 1.7
90a -6.1074 104a 0.4509 2.77
90a -6.1074 105a 0.4827 1.56
91a -5.9763 107a 0.8090 1.7
91a -5.9763 108a 0.8638 1.01
91a -5.9763 109a 0.9002 1.04
92a -5.8655 108a 0.8638 3.13

175 singlet∆E (eV): 6.13Osc. strength : 2.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2149 104a 0.4509 2.37
89a -6.2149 107a 0.8090 1.26
90a -6.1074 106a 0.7446 4.56
90a -6.1074 111a 1.1214 1.42
92a -5.8655 108a 0.8638 4.39
92a -5.8655 109a 0.9002 5.88
92a -5.8655 110a 0.9925 1.43
92a -5.8655 111a 1.1214 1.62
92a -5.8655 112a 1.1807 1.29
93a -5.8090 109a 0.9002 3.65

176 singlet∆E (eV): 6.14Osc. strength : 8.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 104a 0.4509 1.01
89a -6.2149 104a 0.4509 1.57
89a -6.2149 105a 0.4827 1.32
90a -6.1074 105a 0.4827 1.24
91a -5.9763 106a 0.7446 1.58
92a -5.8655 108a 0.8638 7.36
92a -5.8655 109a 0.9002 3.16
92a -5.8655 110a 0.9925 4.11
93a -5.8090 106a 0.7446 1.58
93a -5.8090 107a 0.8090 2.96

177 singlet∆E (eV): 6.15Osc. strength : 2.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2149 104a 0.4509 2.02
90a -6.1074 104a 0.4509 1.89
92a -5.8655 107a 0.8090 1.37
92a -5.8655 108a 0.8638 4.66
92a -5.8655 109a 0.9002 1.54
92a -5.8655 110a 0.9925 1.53
93a -5.8090 107a 0.8090 4.34
93a -5.8090 109a 0.9002 7.5
93a -5.8090 110a 0.9925 1.45
93a -5.8090 111a 1.1214 1.83

178 singlet∆E (eV): 6.16Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.7960 101a 0.1826 10.77
87a -6.7960 102a 0.2208 7.49
87a -6.7960 104a 0.4509 2
92a -5.8655 108a 0.8638 2.13
92a -5.8655 109a 0.9002 1.77
92a -5.8655 110a 0.9925 1.5
93a -5.8090 109a 0.9002 3.61
93a -5.8090 110a 0.9925 1.05
95a -5.4613 115a 1.3384 3.19
96a -5.2494 115a 1.3384 5.56

179 singlet∆E (eV): 6.16Osc. strength : 4.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.7960 101a 0.1826 8.73
87a -6.7960 102a 0.2208 4.79
87a -6.7960 104a 0.4509 1.56
89a -6.2149 106a 0.7446 1.72
89a -6.2149 112a 1.1807 1.08
90a -6.1074 104a 0.4509 1.22
90a -6.1074 106a 0.7446 3.72
91a -5.9763 106a 0.7446 2.56
92a -5.8655 109a 0.9002 1.22
93a -5.8090 113a 1.1897 1.38

180 singlet∆E (eV): 6.17Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.7960 101a 0.1826 3.59
87a -6.7960 102a 0.2208 2.18
89a -6.2149 104a 0.4509 2.26
92a -5.8655 109a 0.9002 1.83
93a -5.8090 108a 0.8638 2.08
93a -5.8090 109a 0.9002 5.67
93a -5.8090 110a 0.9925 2.06
93a -5.8090 113a 1.1897 4.03
94a -5.7583 109a 0.9002 1.11
94a -5.7583 110a 0.9925 1.99

181 singlet∆E (eV): 6.18Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1074 106a 0.7446 8.34
92a -5.8655 106a 0.7446 1.39
92a -5.8655 107a 0.8090 3.85
92a -5.8655 108a 0.8638 15.44
92a -5.8655 109a 0.9002 4.76
92a -5.8655 110a 0.9925 5.72
92a -5.8655 111a 1.1214 1.3
93a -5.8090 109a 0.9002 3.54
95a -5.4613 112a 1.1807 4.36
95a -5.4613 113a 1.1897 2.05

182 singlet∆E (eV): 6.18Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.7960 101a 0.1826 3.22
87a -6.7960 102a 0.2208 3.07
89a -6.2149 106a 0.7446 1.69
90a -6.1074 105a 0.4827 2.24
90a -6.1074 106a 0.7446 6.17
91a -5.9763 110a 0.9925 1.11
92a -5.8655 104a 0.4509 2.34
92a -5.8655 106a 0.7446 1.03
92a -5.8655 107a 0.8090 5.65
92a -5.8655 108a 0.8638 7.51

183 singlet∆E (eV): 6.18Osc. strength : 3.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9763 110a 0.9925 1.56
91a -5.9763 111a 1.1214 1.41
92a -5.8655 110a 0.9925 1.6
93a -5.8090 110a 0.9925 1.29
98a -4.7243 120a 1.6982 10.41
98a -4.7243 122a 1.9981 9.42
98a -4.7243 123a 2.0838 5.6
98a -4.7243 124a 2.1662 7.14
98a -4.7243 125a 2.2316 15.88
98a -4.7243 126a 2.3376 3.02

184 singlet∆E (eV): 6.19Osc. strength : 3.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.7960 101a 0.1826 5.32
87a -6.7960 102a 0.2208 4.34
92a -5.8655 108a 0.8638 4.05
92a -5.8655 109a 0.9002 1.52
92a -5.8655 110a 0.9925 3.8
93a -5.8090 113a 1.1897 2.11
95a -5.4613 115a 1.3384 5.88
95a -5.4613 116a 1.3442 9.41
96a -5.2494 114a 1.2563 1.63
96a -5.2494 116a 1.3442 3.86

185 singlet∆E (eV): 6.20Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.7960 101a 0.1826 8.5
87a -6.7960 102a 0.2208 3.83
87a -6.7960 104a 0.4509 1.7
88a -6.4167 104a 0.4509 4
89a -6.2149 104a 0.4509 5.96
89a -6.2149 105a 0.4827 1.39
90a -6.1074 106a 0.7446 1.17
91a -5.9763 107a 0.8090 2.17
92a -5.8655 108a 0.8638 3.34
92a -5.8655 109a 0.9002 2.22

186 singlet∆E (eV): 6.21Osc. strength : 3.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2149 106a 0.7446 1.05
90a -6.1074 106a 0.7446 1.18
91a -5.9763 107a 0.8090 2.18
91a -5.9763 108a 0.8638 1.16
92a -5.8655 110a 0.9925 2.16
93a -5.8090 111a 1.1214 1.18
94a -5.7583 112a 1.1807 2.25
95a -5.4613 114a 1.2563 1.01
97a -4.7352 120a 1.6982 1.67
97a -4.7352 121a 1.7525 5.6

187 singlet∆E (eV): 6.21Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2149 107a 0.8090 1.2
90a -6.1074 106a 0.7446 13.52
91a -5.9763 107a 0.8090 1.52
92a -5.8655 108a 0.8638 1.68
92a -5.8655 110a 0.9925 1.74
92a -5.8655 111a 1.1214 1.75
93a -5.8090 108a 0.8638 7.27
93a -5.8090 110a 0.9925 1.88
93a -5.8090 111a 1.1214 3.7
94a -5.7583 111a 1.1214 6.56

188 singlet∆E (eV): 6.22Osc. strength : 2.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 105a 0.4827 3.94
88a -6.4167 107a 0.8090 1.05
89a -6.2149 105a 0.4827 1.14
89a -6.2149 106a 0.7446 2.23
90a -6.1074 106a 0.7446 1.31
91a -5.9763 105a 0.4827 1.06
91a -5.9763 107a 0.8090 8.01
91a -5.9763 108a 0.8638 10.54
91a -5.9763 109a 0.9002 6.5
91a -5.9763 111a 1.1214 3.57

189 singlet∆E (eV): 6.23Osc. strength : 2.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2149 104a 0.4509 1.53
89a -6.2149 111a 1.1214 1.37
91a -5.9763 108a 0.8638 3.37
92a -5.8655 109a 0.9002 1.51
92a -5.8655 110a 0.9925 2.18
93a -5.8090 111a 1.1214 1.17
94a -5.7583 112a 1.1807 1.04
95a -5.4613 116a 1.3442 1.39
96a -5.2494 116a 1.3442 1.11
96a -5.2494 118a 1.5966 2.14

190 singlet∆E (eV): 6.23Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2149 106a 0.7446 4
89a -6.2149 111a 1.1214 1.81
90a -6.1074 107a 0.8090 1.38
91a -5.9763 107a 0.8090 2.7
91a -5.9763 109a 0.9002 1.32
93a -5.8090 110a 0.9925 1.09
93a -5.8090 113a 1.1897 1.19
94a -5.7583 110a 0.9925 1.56
94a -5.7583 111a 1.1214 8.05
94a -5.7583 112a 1.1807 7.13

191 singlet∆E (eV): 6.24Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 104a 0.4509 5.26
90a -6.1074 106a 0.7446 7.06
91a -5.9763 109a 0.9002 2.28
91a -5.9763 110a 0.9925 1.36
92a -5.8655 109a 0.9002 1.29
92a -5.8655 110a 0.9925 2.99
93a -5.8090 108a 0.8638 1.19
93a -5.8090 113a 1.1897 3.36
94a -5.7583 111a 1.1214 3.95
94a -5.7583 113a 1.1897 1.25

192 singlet∆E (eV): 6.25Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 104a 0.4509 14.23
88a -6.4167 105a 0.4827 3.22
90a -6.1074 106a 0.7446 3.36
91a -5.9763 108a 0.8638 1.2
91a -5.9763 110a 0.9925 3.34
91a -5.9763 111a 1.1214 1.06
91a -5.9763 112a 1.1807 1.03
92a -5.8655 108a 0.8638 9.86
92a -5.8655 109a 0.9002 7.5
92a -5.8655 111a 1.1214 5.47

193 singlet∆E (eV): 6.25Osc. strength : 1.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 104a 0.4509 4.85
89a -6.2149 106a 0.7446 2.3
91a -5.9763 109a 0.9002 1.73
93a -5.8090 109a 0.9002 4.77
93a -5.8090 111a 1.1214 1.13
93a -5.8090 112a 1.1807 2.05
94a -5.7583 113a 1.1897 2.1
94a -5.7583 114a 1.2563 6.77
95a -5.4613 115a 1.3384 11.92
95a -5.4613 116a 1.3442 3.39

194 singlet∆E (eV): 6.26Osc. strength : 3.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 104a 0.4509 2.5
89a -6.2149 111a 1.1214 1.01
90a -6.1074 106a 0.7446 2.02
91a -5.9763 107a 0.8090 3.43
91a -5.9763 108a 0.8638 1.85
91a -5.9763 110a 0.9925 1.39
92a -5.8655 113a 1.1897 1.23
93a -5.8090 111a 1.1214 2.8
93a -5.8090 114a 1.2563 2.26
94a -5.7583 111a 1.1214 1.45

195 singlet∆E (eV): 6.27Osc. strength : 8.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2149 106a 0.7446 3.21
91a -5.9763 109a 0.9002 1.72
92a -5.8655 108a 0.8638 3.38
92a -5.8655 109a 0.9002 3.35
92a -5.8655 111a 1.1214 1
92a -5.8655 112a 1.1807 1.24
93a -5.8090 108a 0.8638 2.64
93a -5.8090 111a 1.1214 2.15
93a -5.8090 112a 1.1807 2.68
93a -5.8090 113a 1.1897 2.13

196 singlet∆E (eV): 6.27Osc. strength : 3.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 104a 0.4509 11.02
91a -5.9763 110a 0.9925 2.77
94a -5.7583 110a 0.9925 1.36
95a -5.4613 116a 1.3442 1.04
97a -4.7352 119a 1.6457 1.12
97a -4.7352 121a 1.7525 4.27
97a -4.7352 122a 1.9981 1.87
97a -4.7352 124a 2.1662 14.45
97a -4.7352 126a 2.3376 17.59
97a -4.7352 128a 2.5712 8.89

197 singlet∆E (eV): 6.28Osc. strength : 3.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 105a 0.4827 2.62
89a -6.2149 107a 0.8090 1.16
90a -6.1074 106a 0.7446 1.35
90a -6.1074 110a 0.9925 1.59
91a -5.9763 108a 0.8638 2.23
91a -5.9763 110a 0.9925 6.13
91a -5.9763 111a 1.1214 3.36
91a -5.9763 112a 1.1807 2.4
92a -5.8655 107a 0.8090 1.47
92a -5.8655 109a 0.9002 6.81

198 singlet∆E (eV): 6.28Osc. strength : 2.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2149 106a 0.7446 5.47
90a -6.1074 110a 0.9925 1.22
91a -5.9763 108a 0.8638 1.7
91a -5.9763 110a 0.9925 2.22
91a -5.9763 111a 1.1214 2.38
91a -5.9763 112a 1.1807 1.16
92a -5.8655 109a 0.9002 1.43
93a -5.8090 111a 1.1214 7.02
93a -5.8090 112a 1.1807 1.27
95a -5.4613 115a 1.3384 1.3

199 singlet∆E (eV): 6.29Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 104a 0.4509 5.03
88a -6.4167 105a 0.4827 12.5
89a -6.2149 106a 0.7446 7.77
91a -5.9763 110a 0.9925 4.13
91a -5.9763 111a 1.1214 1.35
91a -5.9763 112a 1.1807 1.42
92a -5.8655 111a 1.1214 3.27
93a -5.8090 112a 1.1807 1.19
93a -5.8090 113a 1.1897 2.18
94a -5.7583 110a 0.9925 1.18

200 singlet∆E (eV): 6.30Osc. strength : 7.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4167 104a 0.4509 7.54
88a -6.4167 105a 0.4827 11.77
89a -6.2149 106a 0.7446 2.9
89a -6.2149 108a 0.8638 1.68
90a -6.1074 106a 0.7446 1.1
90a -6.1074 107a 0.8090 1.63
90a -6.1074 108a 0.8638 1.03
90a -6.1074 109a 0.9002 1.14
91a -5.9763 104a 0.4509 1.42
91a -5.9763 106a 0.7446 1.04

Final results

Total Energy -1891.53869228 Eh
Final Single Point Energy -1891.46339111
CPCM Dielectric -0.87325698 Eh
Nuclear Repulsion 2541.81461265 Eh

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