GENERAL INFO

Title: /Principal_dataset/3g 3g-f__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328767
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H13ClN6O2S2
Calculation type: Single point
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 C22 1.647863
S2 C20 1.648383
H3 C11 1.083423
N4 C23 1.334393
N4 H30 1.031290
N4 H29 1.004014
N5 C17 1.339708
N5 H32 1.003736
N5 H31 1.023125
O6 C26 1.232503
O7 C16 1.233220
C8 C12 1.519953
C8 C15 1.511483
C8 H35 1.095443
C8 C25 1.507358
C9 C10 1.384306
C9 H36 1.083526
C9 C11 1.383832
C10 C12 1.390685
C10 H37 1.080998
C11 C13 1.383242
C12 C14 1.396179
C13 H38 1.082498
C13 C14 1.384961
C14 Cl39 1.734390
C15 C16 1.417941
C15 C17 1.378175
C16 N18 1.393475
C17 N19 1.369759
N18 H34 1.009478
N18 C20 1.350031
N19 H28 1.008109
N19 C20 1.363758
N21 C23 1.373470
N21 H27 1.008149
N21 C22 1.363032
C22 N24 1.350881
C23 C25 1.380207
N24 C26 1.392776
N24 H33 1.009408
C25 C26 1.424213

Total SCF energy

Value Units
Total Energy -2313.63148155 Eh
Nuclear Repulsion 2887.58653507 Eh
Electronic Energy -5201.21801662 Eh
One Electron Energy -8919.92332847 Eh
Two Electron Energy 3718.70531185 Eh
Potential Energy -4619.88677381 Eh
Kinetic Energy 2306.25529226 Eh
Virial Ratio 2.00319834

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.07763 7.69995 -0.37768
y 3.77437 -3.51032 0.26405
z -1.20736 1.17438 -0.03299
μ [Debye] 1.17433

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root Spin Total energy (au) ∆E (eV) ∆E (cm-1) nm osc. strength Transition dipole moment
x y z Total
GS Singlet -85.025596 0.00 0 0.0000
1 singlet -84.879855 3.97 31986 312.637 2.00E-04 4.37E-02 1.08E-02 -5.89E-03 4.53E-02
2 singlet -84.879679 3.97 32025 312.260 2.40E-04 3.95E-02 2.98E-02 -3.93E-03 4.96E-02
3 singlet -84.868049 4.29 34577 289.209 3.21E-01 1.69 3.82E-01 1.55E-01 1.74
4 singlet -84.864423 4.39 35373 282.702 1.78E-02 3.55E-01 -1.06E-01 -1.70E-01 4.07E-01
5 singlet -84.856854 4.59 37034 270.023 6.37E-02 5.76E-01 -1.92E-01 -4.43E-01 7.52E-01
6 singlet -84.854280 4.66 37599 265.965 5.57E-02 -8.47E-02 -6.24E-01 3.01E-01 6.98E-01
7 singlet -84.849762 4.78 38591 259.131 6.34E-03 2.22E-01 -3.80E-02 5.55E-02 2.32E-01
8 singlet -84.848770 4.81 38809 257.677 8.02E-03 1.83E-01 -1.66E-01 8.18E-02 2.60E-01
9 singlet -84.848199 4.83 38934 256.848 3.99E-03 1.66E-01 -7.75E-02 -7.69E-04 1.83E-01
10 singlet -84.846918 4.86 39215 255.007 5.34E-03 2.10E-01 -1.40E-02 1.29E-02 2.11E-01
11 singlet -84.844206 4.94 39810 251.195 1.89E-01 -1.31E-01 8.64E-01 8.94E-01 1.25
12 singlet -84.843400 4.96 39987 250.082 1.96E-02 -3.59E-01 -1.67E-01 6.79E-02 4.02E-01
13 singlet -84.842668 4.98 40148 249.082 4.47E-03 1.17E-01 -8.07E-02 -1.27E-01 1.91E-01
14 singlet -84.840832 5.03 40551 246.606 1.10E-02 2.98E-01 -7.38E-03 2.10E-02 2.99E-01
15 singlet -84.840299 5.04 40668 245.898 3.54E-02 -1.62E-01 -4.17E-01 -2.94E-01 5.35E-01
16 singlet -84.839080 5.08 40935 244.291 1.36E-01 1.02 1.42E-01 1.67E-01 1.04
17 singlet -84.838749 5.08 41008 243.858 1.01E-02 2.65E-02 -2.38E-01 -1.55E-01 2.85E-01
18 singlet -84.838166 5.10 41136 243.099 4.32E-02 5.48E-01 -1.15E-01 -1.77E-01 5.88E-01
19 singlet -84.836008 5.16 41609 240.332 1.54E-02 1.52E-01 1.89E-01 2.50E-01 3.49E-01
20 singlet -84.835066 5.18 41816 239.143 1.26E-02 2.67E-01 1.08E-01 -1.27E-01 3.15E-01
21 singlet -84.832048 5.27 42479 235.415 1.91E-02 -1.55E-01 2.14E-01 -2.80E-01 3.85E-01
22 singlet -84.831373 5.28 42627 234.597 4.65E-03 4.72E-03 -8.87E-02 1.67E-01 1.89E-01
23 singlet -84.830770 5.30 42759 233.870 2.24E-02 -3.06E-01 -5.08E-02 -2.76E-01 4.16E-01
24 singlet -84.830184 5.32 42888 233.169 1.96E-02 6.99E-02 -3.62E-01 1.21E-01 3.88E-01
25 singlet -84.828499 5.36 43257 231.176 7.45E-03 1.57E-01 -4.18E-02 -1.73E-01 2.38E-01
26 singlet -84.827088 5.40 43567 229.533 1.12E-02 -1.86E-01 1.52E-01 1.64E-01 2.91E-01
27 singlet -84.826947 5.41 43598 229.370 1.65E-01 9.49E-01 5.90E-01 -1.06E-02 1.11
28 singlet -84.826516 5.42 43693 228.873 1.97E-02 3.64E-01 1.20E-01 -4.13E-02 3.86E-01
29 singlet -84.825430 5.45 43931 227.631 6.11E-03 1.70E-01 1.14E-01 6.05E-02 2.14E-01
30 singlet -84.823734 5.49 44303 225.719 1.07E-01 -8.24E-01 -3.44E-01 -1.79E-02 8.93E-01
31 singlet -84.823338 5.50 44390 225.277 4.86E-02 5.65E-01 1.79E-01 -9.37E-02 6.00E-01
32 singlet -84.822469 5.53 44581 224.313 5.51E-03 1.97E-01 -3.02E-02 -2.95E-02 2.01E-01
33 singlet -84.821715 5.55 44746 223.484 1.12E-02 -1.71E-01 1.00E-01 2.07E-01 2.87E-01
34 singlet -84.819822 5.60 45162 221.428 1.57E-02 1.89E-01 -5.56E-02 -2.75E-01 3.39E-01
35 singlet -84.818153 5.64 45528 219.646 1.92E-02 9.36E-02 3.35E-01 1.34E-01 3.73E-01
36 singlet -84.817847 5.65 45595 219.323 3.23E-02 7.97E-02 3.24E-01 3.49E-01 4.83E-01
37 singlet -84.817302 5.67 45715 218.749 1.32E-02 1.52E-01 -8.21E-02 -2.56E-01 3.09E-01
38 singlet -84.816655 5.69 45857 218.072 8.53E-03 -1.57E-01 -1.20E-01 -1.48E-01 2.47E-01
39 singlet -84.816447 5.69 45903 217.855 3.57E-03 2.24E-02 1.40E-01 7.31E-02 1.60E-01
40 singlet -84.816202 5.70 45956 217.600 6.94E-03 2.14E-02 -8.22E-02 -2.06E-01 2.23E-01
41 singlet -84.815875 5.71 46028 217.260 4.21E-03 1.48E-01 4.74E-02 -7.60E-02 1.73E-01
42 singlet -84.814597 5.74 46309 215.945 2.71E-02 -2.62E-01 1.89E-01 2.96E-01 4.39E-01
43 singlet -84.814003 5.76 46439 215.339 1.45E-02 -1.72E-01 1.47E-01 2.26E-01 3.20E-01
44 singlet -84.813458 5.77 46559 214.785 4.61E-03 -1.39E-01 -1.07E-01 -4.17E-02 1.80E-01
45 singlet -84.813168 5.78 46622 214.492 3.21E-03 1.50E-01 9.70E-03 3.89E-03 1.50E-01
46 singlet -84.812730 5.79 46718 214.051 1.93E-02 -3.51E-01 1.14E-01 1.03E-02 3.69E-01
47 singlet -84.812569 5.80 46754 213.889 4.06E-03 -9.93E-03 -1.09E-01 -1.28E-01 1.69E-01
48 singlet -84.811972 5.81 46885 213.291 6.33E-03 1.67E-01 -3.76E-02 1.22E-01 2.10E-01
49 singlet -84.811368 5.83 47017 212.690 3.17E-02 -3.67E-01 -2.93E-01 1.59E-02 4.71E-01
50 singlet -84.810753 5.85 47152 212.081 1.51E-02 -2.42E-01 -1.60E-01 -1.46E-01 3.25E-01
51 singlet -84.808594 5.90 47626 209.971 6.36E-04 -3.04E-03 5.97E-02 2.86E-02 6.63E-02
52 singlet -84.808311 5.91 47688 209.697 1.79E-02 1.72E-01 2.97E-01 7.42E-02 3.52E-01
53 singlet -84.808108 5.92 47733 209.502 1.17E-02 1.52E-01 2.08E-01 -1.20E-01 2.85E-01
54 singlet -84.807602 5.93 47844 209.015 5.35E-03 -8.02E-02 -2.18E-02 1.73E-01 1.92E-01
55 singlet -84.805749 5.98 48251 207.254 1.93E-02 -7.62E-02 3.29E-01 -1.32E-01 3.63E-01
56 singlet -84.805270 6.00 48356 206.803 7.54E-02 4.72E-01 -2.24E-01 4.89E-01 7.16E-01
57 singlet -84.805037 6.00 48407 206.584 1.53E-02 -2.46E-01 1.81E-01 -1.03E-01 3.23E-01
58 singlet -84.804704 6.01 48480 206.273 5.37E-02 4.11E-01 -3.82E-01 2.23E-01 6.04E-01
59 singlet -84.803320 6.05 48784 204.988 1.17E-02 2.04E-01 9.20E-02 -1.70E-01 2.81E-01
60 singlet -84.802800 6.06 48898 204.510 2.52E-03 3.21E-02 1.25E-01 1.18E-02 1.30E-01
61 singlet -84.802406 6.07 48984 204.149 3.18E-04 -1.34E-02 2.94E-02 3.30E-02 4.62E-02
62 singlet -84.801061 6.11 49279 202.927 7.57E-02 -5.41E-01 4.48E-01 -1.09E-01 7.11E-01
63 singlet -84.800313 6.13 49444 202.253 3.18E-03 3.37E-02 -1.38E-01 3.02E-02 1.45E-01
64 singlet -84.799707 6.15 49577 201.710 3.77E-02 1.24E-01 -1.82E-01 4.49E-01 5.00E-01
65 singlet -84.799006 6.17 49730 201.086 2.31E-02 -2.33E-01 -2.36E-01 -2.06E-01 3.91E-01
66 singlet -84.798240 6.19 49899 200.409 9.50E-03 -3.43E-03 1.15E-01 -2.22E-01 2.50E-01
67 singlet -84.797633 6.20 50032 199.875 1.14E-02 5.87E-02 2.21E-01 1.50E-01 2.74E-01
68 singlet -84.796827 6.23 50209 199.171 5.28E-03 -9.44E-02 8.14E-02 -1.38E-01 1.86E-01
69 singlet -84.796547 6.23 50270 198.927 2.33E-03 -9.06E-02 -8.40E-02 2.17E-03 1.23E-01
70 singlet -84.796151 6.24 50357 198.584 6.38E-03 -1.69E-01 6.10E-02 9.65E-02 2.04E-01
71 singlet -84.795328 6.27 50538 197.874 6.59E-03 1.31E-01 1.37E-01 8.21E-02 2.07E-01
72 singlet -84.793962 6.30 50838 196.707 6.63E-03 1.51E-01 -1.17E-01 7.90E-02 2.07E-01
73 singlet -84.793388 6.32 50963 196.221 5.09E-03 5.78E-02 1.39E-01 9.98E-02 1.81E-01
74 singlet -84.792749 6.34 51104 195.683 3.53E-03 -4.29E-02 -1.23E-01 7.53E-02 1.50E-01
75 singlet -84.792531 6.34 51152 195.499 7.28E-03 1.83E-01 4.28E-02 1.06E-01 2.16E-01
76 singlet -84.791976 6.36 51273 195.035 2.29E-03 -1.01E-01 -5.93E-02 2.84E-02 1.21E-01
77 singlet -84.791267 6.38 51429 194.445 3.86E-03 4.08E-02 1.33E-01 7.34E-02 1.57E-01
78 singlet -84.791015 6.38 51484 194.236 4.29E-04 3.90E-02 -7.83E-03 -3.41E-02 5.24E-02
79 singlet -84.790562 6.40 51584 193.862 1.53E-03 -5.26E-02 -7.56E-02 -3.60E-02 9.89E-02
80 singlet -84.789426 6.43 51833 192.929 5.81E-03 8.54E-02 -8.00E-02 1.52E-01 1.92E-01
81 singlet -84.788941 6.44 51939 192.534 1.19E-03 -7.23E-02 -3.20E-02 -3.62E-02 8.70E-02
82 singlet -84.787833 6.47 52183 191.637 2.07E-03 4.48E-02 8.22E-02 6.56E-02 1.14E-01
83 singlet -84.786995 6.49 52367 190.963 2.79E-03 -1.20E-01 4.26E-02 -3.31E-02 1.32E-01
84 singlet -84.786002 6.52 52585 190.172 7.02E-03 -1.89E-01 7.31E-02 -5.12E-02 2.09E-01
85 singlet -84.785541 6.53 52686 189.807 1.49E-02 5.67E-02 -2.34E-01 -1.88E-01 3.05E-01
86 singlet -84.785350 6.54 52728 189.656 5.20E-03 3.09E-02 -1.38E-01 -1.11E-01 1.80E-01
87 singlet -84.785192 6.54 52762 189.531 7.09E-03 1.70E-02 3.13E-02 2.07E-01 2.10E-01
88 singlet -84.784564 6.56 52900 189.038 3.80E-03 -5.75E-02 1.35E-01 -4.54E-02 1.53E-01
89 singlet -84.784283 6.57 52962 188.817 7.39E-03 -2.55E-02 9.52E-02 1.90E-01 2.14E-01
90 singlet -84.784055 6.57 53012 188.639 6.08E-03 9.40E-02 -1.49E-01 -8.08E-02 1.94E-01
91 singlet -84.783536 6.59 53126 188.235 1.26E-02 1.78E-01 -1.36E-01 1.65E-01 2.79E-01
92 singlet -84.783198 6.60 53200 187.972 2.42E-04 -2.40E-02 2.55E-02 -1.62E-02 3.87E-02
93 singlet -84.782505 6.61 53352 187.437 2.46E-02 -4.51E-02 3.70E-01 1.14E-01 3.89E-01
94 singlet -84.781908 6.63 53483 186.977 8.22E-03 7.62E-02 1.24E-01 1.71E-01 2.24E-01
95 singlet -84.781090 6.65 53663 186.351 4.79E-03 1.02E-01 4.64E-03 1.37E-01 1.71E-01
96 singlet -84.780554 6.67 53780 185.944 2.61E-03 -1.12E-01 -2.41E-02 -5.20E-02 1.26E-01
97 singlet -84.780228 6.68 53852 185.697 1.41E-02 2.11E-01 -1.21E-01 -1.64E-01 2.94E-01
98 singlet -84.780023 6.68 53897 185.542 2.93E-03 -9.58E-03 1.30E-01 3.02E-02 1.33E-01
99 singlet -84.779721 6.69 53963 185.314 2.99E-03 7.42E-03 -1.34E-01 -1.54E-02 1.35E-01
100 singlet -84.777956 6.74 54350 183.993 9.87E-03 7.23E-02 -2.26E-01 -5.75E-02 2.44E-01
101 singlet -84.777718 6.74 54403 183.816 2.33E-02 4.93E-02 -2.75E-01 -2.50E-01 3.75E-01
102 singlet -84.777400 6.75 54472 183.581 1.35E-01 1.60E-01 8.39E-01 2.95E-01 9.04E-01
103 singlet -84.776835 6.77 54596 183.164 3.93E-02 4.73E-01 -9.11E-02 -7.12E-02 4.87E-01
104 singlet -84.776735 6.77 54618 183.091 1.85E-03 1.28E-02 -8.79E-02 -5.73E-02 1.05E-01
105 singlet -84.776180 6.79 54740 182.683 4.61E-02 -8.00E-03 4.36E-01 2.95E-01 5.26E-01
106 singlet -84.776016 6.79 54776 182.563 5.82E-02 3.21E-01 -3.06E-01 -3.91E-01 5.91E-01
107 singlet -84.775699 6.80 54846 182.332 7.40E-03 -1.02E-01 8.91E-02 1.61E-01 2.10E-01
108 singlet -84.775445 6.81 54901 182.146 2.99E-02 -1.71E-01 3.81E-01 6.56E-02 4.23E-01
109 singlet -84.775376 6.81 54917 182.096 3.42E-02 -5.00E-02 -4.37E-01 1.05E-01 4.52E-01
110 singlet -84.775176 6.81 54961 181.951 5.13E-02 2.21E-01 4.97E-01 -1.04E-01 5.54E-01
111 singlet -84.774591 6.83 55089 181.526 1.12E-01 5.56E-01 5.90E-01 -1.26E-01 8.21E-01
112 singlet -84.774093 6.84 55198 181.167 3.11E-02 4.26E-01 -6.16E-02 -1.52E-02 4.31E-01
113 singlet -84.773769 6.85 55269 180.934 8.74E-02 3.90E-01 -5.67E-01 -2.14E-01 7.21E-01
114 singlet -84.773245 6.87 55384 180.559 1.07E-01 6.97E-01 -3.33E-01 -2.05E-01 7.99E-01
115 singlet -84.773143 6.87 55407 180.486 3.09E-02 4.13E-01 -1.43E-02 -1.11E-01 4.28E-01
116 singlet -84.771770 6.91 55708 179.509 1.48E-03 -4.95E-03 -7.99E-02 -4.86E-02 9.37E-02
117 singlet -84.771475 6.91 55773 179.301 5.36E-03 -1.13E-02 1.70E-01 -4.95E-02 1.77E-01
118 singlet -84.770939 6.93 55891 178.923 2.63E-02 2.47E-01 -2.64E-01 1.55E-01 3.94E-01
119 singlet -84.770591 6.94 55967 178.679 1.91E-01 -8.74E-02 7.68E-01 -7.27E-01 1.06
120 singlet -84.769878 6.96 56123 178.181 1.55E-02 2.35E-01 6.04E-02 1.78E-01 3.01E-01
121 singlet -84.769499 6.97 56206 177.917 5.48E-02 4.80E-01 -1.69E-01 2.48E-01 5.66E-01
122 singlet -84.769341 6.97 56241 177.807 6.27E-02 -2.78E-02 5.66E-01 -2.12E-01 6.05E-01
123 singlet -84.768750 6.99 56371 177.398 3.32E-03 -1.12E-01 -1.19E-02 8.06E-02 1.39E-01
124 singlet -84.768278 7.00 56475 177.073 7.95E-02 2.97E-01 -2.88E-01 5.39E-01 6.80E-01
125 singlet -84.768007 7.01 56534 176.887 6.85E-03 -1.54E-01 -7.60E-02 -1.00E-01 1.99E-01
126 singlet -84.767262 7.03 56697 176.377 2.05E-02 -2.65E-01 1.23E-01 1.83E-01 3.45E-01
127 singlet -84.766691 7.05 56823 175.988 6.06E-03 -3.88E-02 -8.58E-02 -1.61E-01 1.87E-01
128 singlet -84.766394 7.05 56888 175.786 6.92E-02 2.56E-01 5.56E-01 -1.58E-01 6.32E-01
129 singlet -84.766114 7.06 56949 175.596 3.10E-02 1.20E-02 2.80E-03 4.23E-01 4.23E-01
130 singlet -84.765743 7.07 57031 175.346 1.40E-02 2.08E-01 1.57E-01 -1.13E-01 2.84E-01
131 singlet -84.765228 7.08 57144 174.999 2.45E-02 1.26E-01 2.53E-01 -2.47E-01 3.75E-01
132 singlet -84.764545 7.10 57294 174.541 6.09E-03 -1.37E-01 1.26E-01 -1.38E-03 1.87E-01
133 singlet -84.764444 7.11 57316 174.474 2.50E-02 -1.42E-01 -9.71E-02 3.37E-01 3.79E-01
134 singlet -84.763950 7.12 57424 174.144 1.81E-02 1.10E-01 -2.88E-01 -9.54E-02 3.23E-01
135 singlet -84.763904 7.12 57434 174.114 2.95E-02 -1.92E-01 2.43E-01 -2.70E-01 4.11E-01
136 singlet -84.763355 7.14 57555 173.749 4.66E-03 -1.58E-01 -3.37E-02 1.76E-02 1.63E-01
137 singlet -84.763066 7.14 57618 173.558 3.37E-03 -1.24E-02 1.38E-01 -8.70E-04 1.38E-01
138 singlet -84.762923 7.15 57650 173.463 3.25E-03 -3.72E-02 9.80E-02 -8.69E-02 1.36E-01
139 singlet -84.762764 7.15 57685 173.358 1.95E-02 2.90E-01 1.10E-01 1.23E-01 3.34E-01
140 singlet -84.762534 7.16 57735 173.207 3.30E-02 -4.59E-02 3.42E-01 2.63E-01 4.34E-01
141 singlet -84.762403 7.16 57764 173.120 7.34E-04 -4.22E-02 1.11E-02 -4.76E-02 6.47E-02
142 singlet -84.761953 7.17 57863 172.825 2.50E-02 1.47E-01 -6.41E-02 3.41E-01 3.77E-01
143 singlet -84.761869 7.18 57881 172.770 8.89E-03 1.60E-01 -8.46E-02 1.32E-01 2.24E-01
144 singlet -84.761578 7.18 57945 172.579 3.15E-02 -1.51E-01 -3.80E-01 -1.06E-01 4.23E-01
145 singlet -84.761230 7.19 58021 172.352 1.30E-02 -1.75E-01 -1.58E-01 1.35E-01 2.72E-01
146 singlet -84.761067 7.20 58057 172.246 3.17E-02 3.30E-01 2.30E-01 1.31E-01 4.24E-01
147 singlet -84.760458 7.21 58191 171.851 1.27E-02 -1.15E-01 2.41E-01 6.38E-03 2.68E-01
148 singlet -84.760190 7.22 58250 171.677 5.51E-03 -8.66E-02 -1.50E-01 2.98E-02 1.76E-01
149 singlet -84.760062 7.23 58278 171.594 4.46E-02 -4.59E-01 1.94E-01 5.17E-02 5.02E-01
150 singlet -84.759639 7.24 58371 171.321 5.91E-03 1.14E-01 -5.39E-02 -1.31E-01 1.82E-01
151 singlet -84.759516 7.24 58397 171.242 1.02E-02 4.77E-02 1.94E-01 -1.34E-01 2.40E-01
152 singlet -84.758866 7.26 58540 170.825 3.04E-02 2.19E-01 2.58E-01 2.37E-01 4.13E-01
153 singlet -84.758701 7.26 58576 170.719 8.91E-02 2.12E-02 7.06E-01 -4.07E-02 7.07E-01
154 singlet -84.758132 7.28 58701 170.356 5.73E-02 2.14E-01 4.66E-01 -2.41E-01 5.67E-01
155 singlet -84.757852 7.29 58763 170.178 2.01E-02 -6.25E-02 -1.44E-01 -2.96E-01 3.36E-01
156 singlet -84.757654 7.29 58806 170.052 2.49E-02 -3.32E-01 1.53E-01 7.55E-02 3.73E-01
157 singlet -84.757156 7.30 58915 169.737 1.05E-01 -6.46E-01 2.29E-01 -3.44E-01 7.67E-01
158 singlet -84.757061 7.31 58936 169.677 4.37E-02 -1.17E-02 -3.99E-01 2.90E-01 4.94E-01
159 singlet -84.756828 7.31 58988 169.529 9.99E-03 6.52E-02 1.97E-01 1.11E-01 2.36E-01
160 singlet -84.756360 7.33 59090 169.234 5.64E-02 2.07E-01 -4.51E-01 2.60E-01 5.61E-01
161 singlet -84.755931 7.34 59184 168.966 2.17E-02 -1.15E-01 9.94E-02 -3.12E-01 3.47E-01
162 singlet -84.755727 7.34 59229 168.838 9.30E-02 -4.45E-01 4.81E-01 -2.94E-01 7.19E-01
163 singlet -84.755476 7.35 59284 168.681 2.58E-02 -1.22E-01 2.59E-01 -2.48E-01 3.79E-01
164 singlet -84.754985 7.36 59392 168.375 3.01E-03 -8.70E-04 4.17E-02 -1.22E-01 1.29E-01
165 singlet -84.754856 7.37 59420 168.295 7.44E-03 -1.65E-01 -1.15E-01 2.04E-02 2.03E-01
166 singlet -84.754394 7.38 59522 168.008 7.34E-02 1.70E-01 -5.49E-01 2.75E-01 6.37E-01
167 singlet -84.753790 7.40 59654 167.634 1.33E-01 4.70E-01 -7.06E-01 1.33E-01 8.59E-01
168 singlet -84.753238 7.41 59775 167.295 1.70E-02 -2.31E-01 4.80E-02 -1.94E-01 3.06E-01
169 singlet -84.753177 7.41 59789 167.258 2.54E-02 -2.52E-01 -1.78E-02 -2.75E-01 3.74E-01
170 singlet -84.752725 7.43 59888 166.980 8.20E-03 -1.49E-01 1.50E-01 1.29E-02 2.12E-01
171 singlet -84.752247 7.44 59993 166.689 8.54E-04 -1.09E-02 -3.31E-02 5.89E-02 6.84E-02
172 singlet -84.752211 7.44 60001 166.666 3.29E-03 4.04E-03 1.04E-01 -8.51E-02 1.34E-01
173 singlet -84.751775 7.45 60096 166.401 5.39E-03 -4.24E-02 -1.64E-01 -2.38E-02 1.71E-01
174 singlet -84.751235 7.47 60215 166.073 2.85E-02 -1.87E-01 3.14E-01 -1.49E-01 3.95E-01
175 singlet -84.750854 7.48 60299 165.843 2.34E-02 -2.22E-01 2.73E-01 -6.03E-02 3.57E-01
176 singlet -84.750596 7.48 60355 165.687 5.14E-02 4.27E-01 -2.30E-01 2.11E-01 5.29E-01
177 singlet -84.750393 7.49 60400 165.565 5.32E-03 1.11E-01 -8.39E-02 9.74E-02 1.70E-01
178 singlet -84.749873 7.50 60514 165.253 1.99E-03 -5.39E-02 7.13E-02 5.35E-02 1.04E-01
179 singlet -84.749422 7.51 60613 164.983 1.63E-03 -2.33E-02 -8.22E-02 -3.97E-02 9.42E-02
180 singlet -84.749009 7.53 60703 164.737 9.78E-04 2.80E-02 -1.67E-02 6.51E-02 7.28E-02
181 singlet -84.748599 7.54 60793 164.493 5.95E-03 -3.67E-02 9.68E-02 -1.46E-01 1.79E-01
182 singlet -84.748477 7.54 60820 164.421 1.14E-02 -1.80E-01 -3.27E-02 1.68E-01 2.48E-01
183 singlet -84.748364 7.54 60845 164.354 2.63E-03 9.06E-02 -6.67E-02 3.99E-02 1.19E-01
184 singlet -84.748118 7.55 60899 164.208 9.04E-03 -1.09E-01 -1.22E-01 1.48E-01 2.21E-01
185 singlet -84.747718 7.56 60987 163.971 1.27E-02 1.66E-01 2.14E-02 -2.01E-01 2.62E-01
186 singlet -84.747094 7.58 61124 163.604 7.81E-03 1.63E-01 9.81E-02 -7.62E-02 2.05E-01
187 singlet -84.746883 7.58 61170 163.480 3.84E-03 3.43E-02 -1.79E-02 1.38E-01 1.43E-01
188 singlet -84.746717 7.59 61206 163.383 2.17E-02 3.27E-01 7.03E-02 6.90E-02 3.42E-01
189 singlet -84.746226 7.60 61314 163.096 3.12E-02 4.08E-01 3.66E-02 5.59E-03 4.09E-01
190 singlet -84.746063 7.61 61350 163.001 1.40E-02 7.91E-02 -1.19E-01 2.34E-01 2.74E-01
191 singlet -84.745427 7.62 61490 162.630 9.32E-04 -2.11E-02 -2.62E-02 6.20E-02 7.06E-02
192 singlet -84.745327 7.63 61512 162.573 5.61E-03 7.83E-02 1.45E-01 -5.17E-02 1.73E-01
193 singlet -84.744920 7.64 61601 162.337 4.02E-03 -1.29E-01 6.33E-02 -2.45E-02 1.46E-01
194 singlet -84.744624 7.65 61666 162.166 5.35E-03 -1.43E-01 5.31E-02 -7.16E-02 1.69E-01
195 singlet -84.743843 7.67 61837 161.716 5.42E-03 4.68E-02 -1.50E-01 -6.40E-02 1.69E-01
196 singlet -84.743284 7.68 61960 161.396 2.99E-02 3.41E-01 1.35E-01 1.54E-01 3.98E-01
197 singlet -84.742890 7.69 62047 161.171 7.21E-03 -1.05E-01 -6.92E-02 1.49E-01 1.95E-01
198 singlet -84.742674 7.70 62094 161.048 4.98E-06 1.10E-04 -5.08E-03 7.60E-04 5.47E-03
199 singlet -84.742410 7.71 62152 160.898 7.80E-03 -1.00E-01 1.43E-01 1.03E-01 2.03E-01
200 singlet -84.742371 7.71 62160 160.876 8.04E-03 1.68E-01 -7.90E-02 -8.84E-02 2.06E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.97Osc. strength : 2.00E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.8689 105a -1.3714 52.52
101a -6.8689 106a -1.1877 15.29
101a -6.8689 107a -1.0722 9.11
102a -6.8307 106a -1.1877 1.45
103a -6.7782 105a -1.3714 13.65
103a -6.7782 106a -1.1877 2.45
103a -6.7782 107a -1.0722 1.37

2 singlet∆E (eV): 3.97Osc. strength : 2.40E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.8689 105a -1.3714 14.2
101a -6.8689 106a -1.1877 1.05
102a -6.8307 105a -1.3714 4.13
102a -6.8307 106a -1.1877 1.12
103a -6.7782 105a -1.3714 27.81
103a -6.7782 106a -1.1877 29.73
103a -6.7782 107a -1.0722 17.19

3 singlet∆E (eV): 4.29Osc. strength : 3.21E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3919 105a -1.3714 1.44
104a -6.3412 105a -1.3714 94.55

4 singlet∆E (eV): 4.39Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -6.3412 106a -1.1877 54.8
104a -6.3412 107a -1.0722 38.87

5 singlet∆E (eV): 4.59Osc. strength : 6.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3919 106a -1.1877 1.11
102a -6.8307 105a -1.3714 4.47
104a -6.3412 106a -1.1877 34.67
104a -6.3412 107a -1.0722 50
104a -6.3412 108a -0.8863 3.68

6 singlet∆E (eV): 4.66Osc. strength : 5.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.9719 105a -1.3714 1.13
97a -7.7162 106a -1.1877 1.46
97a -7.7162 107a -1.0722 1.78
102a -6.8307 107a -1.0722 3.44
104a -6.3412 106a -1.1877 1.48
104a -6.3412 107a -1.0722 2.54
104a -6.3412 108a -0.8863 80.42

7 singlet∆E (eV): 4.78Osc. strength : 6.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.8689 108a -0.8863 1.99
102a -6.8307 106a -1.1877 3.31
102a -6.8307 107a -1.0722 1.95
102a -6.8307 108a -0.8863 1.44
103a -6.7782 106a -1.1877 24.52
103a -6.7782 107a -1.0722 38.11
103a -6.7782 108a -0.8863 22.36

8 singlet∆E (eV): 4.81Osc. strength : 8.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3919 108a -0.8863 1.04
102a -6.8307 106a -1.1877 19.43
102a -6.8307 107a -1.0722 12.2
102a -6.8307 111a -0.5733 1.24
103a -6.7782 108a -0.8863 4.19
104a -6.3412 109a -0.7132 52.66
104a -6.3412 111a -0.5733 1.75

9 singlet∆E (eV): 4.83Osc. strength : 3.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.8689 106a -1.1877 6
101a -6.8689 107a -1.0722 9.94
101a -6.8689 108a -0.8863 4.07
102a -6.8307 106a -1.1877 14.55
102a -6.8307 107a -1.0722 16.71
102a -6.8307 111a -0.5733 1.08
103a -6.7782 108a -0.8863 7.66
104a -6.3412 109a -0.7132 31.73
104a -6.3412 111a -0.5733 1.63

10 singlet∆E (eV): 4.86Osc. strength : 5.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.8689 106a -1.1877 25.15
101a -6.8689 107a -1.0722 33.35
101a -6.8689 108a -0.8863 10.92
102a -6.8307 106a -1.1877 11.35
102a -6.8307 107a -1.0722 4.97
104a -6.3412 108a -0.8863 3.18
104a -6.3412 109a -0.7132 4.96

11 singlet∆E (eV): 4.94Osc. strength : 1.89E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.7162 105a -1.3714 2.64
99a -7.3919 107a -1.0722 1.6
100a -7.1248 105a -1.3714 2.72
100a -7.1248 106a -1.1877 1.08
101a -6.8689 105a -1.3714 2.69
102a -6.8307 105a -1.3714 59.92
102a -6.8307 108a -0.8863 6.67
103a -6.7782 105a -1.3714 8.36
104a -6.3412 106a -1.1877 2.13
104a -6.3412 107a -1.0722 1.74

12 singlet∆E (eV): 4.96Osc. strength : 1.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3919 110a -0.5886 1.82
100a -7.1248 105a -1.3714 1.88
100a -7.1248 106a -1.1877 2.43
100a -7.1248 112a -0.4702 1.9
102a -6.8307 106a -1.1877 2.29
102a -6.8307 107a -1.0722 1.13
104a -6.3412 110a -0.5886 78
104a -6.3412 111a -0.5733 1.61
104a -6.3412 112a -0.4702 3.29

13 singlet∆E (eV): 4.98Osc. strength : 4.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.8307 109a -0.7132 9.88
104a -6.3412 109a -0.7132 3.15
104a -6.3412 110a -0.5886 1.7
104a -6.3412 111a -0.5733 76.66
104a -6.3412 112a -0.4702 1.8

14 singlet∆E (eV): 5.03Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.1248 105a -1.3714 6.73
100a -7.1248 106a -1.1877 1.22
100a -7.1248 107a -1.0722 2.43
102a -6.8307 107a -1.0722 1.04
102a -6.8307 108a -0.8863 20.96
103a -6.7782 105a -1.3714 28.98
103a -6.7782 106a -1.1877 20.46
103a -6.7782 107a -1.0722 5.4
104a -6.3412 112a -0.4702 1.4

15 singlet∆E (eV): 5.04Osc. strength : 3.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3919 106a -1.1877 1.48
100a -7.1248 106a -1.1877 1.6
100a -7.1248 107a -1.0722 1.44
101a -6.8689 108a -0.8863 2.15
102a -6.8307 105a -1.3714 16.01
102a -6.8307 106a -1.1877 4.75
102a -6.8307 108a -0.8863 28.59
103a -6.7782 105a -1.3714 10.5
103a -6.7782 106a -1.1877 10.84
103a -6.7782 108a -0.8863 3.91

16 singlet∆E (eV): 5.08Osc. strength : 1.36E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.7162 107a -1.0722 1.1
98a -7.5226 110a -0.5886 1.01
99a -7.3919 105a -1.3714 1.23
100a -7.1248 105a -1.3714 26.69
100a -7.1248 106a -1.1877 2.85
102a -6.8307 106a -1.1877 16.01
102a -6.8307 107a -1.0722 24.45
102a -6.8307 108a -0.8863 2.62
103a -6.7782 106a -1.1877 2.12
103a -6.7782 107a -1.0722 1.9

17 singlet∆E (eV): 5.08Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.1248 105a -1.3714 7.59
102a -6.8307 106a -1.1877 1.78
102a -6.8307 108a -0.8863 4.44
102a -6.8307 109a -0.7132 1.28
104a -6.3412 110a -0.5886 5.96
104a -6.3412 111a -0.5733 3.01
104a -6.3412 112a -0.4702 66.52

18 singlet∆E (eV): 5.10Osc. strength : 4.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.1248 105a -1.3714 27.9
100a -7.1248 106a -1.1877 11.08
100a -7.1248 108a -0.8863 1.51
102a -6.8307 105a -1.3714 1.08
102a -6.8307 106a -1.1877 14.33
102a -6.8307 107a -1.0722 18.69
102a -6.8307 108a -0.8863 4.58
103a -6.7782 105a -1.3714 4.08
104a -6.3412 112a -0.4702 7.32

19 singlet∆E (eV): 5.16Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5226 110a -0.5886 1.38
99a -7.3919 106a -1.1877 1.89
99a -7.3919 107a -1.0722 2.39
99a -7.3919 108a -0.8863 1.24
100a -7.1248 105a -1.3714 14.76
100a -7.1248 106a -1.1877 41.34
100a -7.1248 107a -1.0722 17.21
100a -7.1248 108a -0.8863 1.59
102a -6.8307 108a -0.8863 5.27
103a -6.7782 106a -1.1877 1.04

20 singlet∆E (eV): 5.18Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.8689 105a -1.3714 23.22
101a -6.8689 106a -1.1877 44.04
101a -6.8689 107a -1.0722 16.36
101a -6.8689 108a -0.8863 5.26
101a -6.8689 109a -0.7132 3.1
101a -6.8689 111a -0.5733 1.4

21 singlet∆E (eV): 5.27Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3919 105a -1.3714 1.35
100a -7.1248 107a -1.0722 1.3
101a -6.8689 109a -0.7132 1.11
102a -6.8307 108a -0.8863 2.25
102a -6.8307 109a -0.7132 1.97
102a -6.8307 111a -0.5733 1.52
103a -6.7782 105a -1.3714 2.05
103a -6.7782 107a -1.0722 9.23
103a -6.7782 108a -0.8863 14.45
103a -6.7782 109a -0.7132 31.15

22 singlet∆E (eV): 5.28Osc. strength : 4.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3919 105a -1.3714 1.03
100a -7.1248 108a -0.8863 4.31
102a -6.8307 107a -1.0722 2.55
102a -6.8307 108a -0.8863 1.85
103a -6.7782 106a -1.1877 3.86
103a -6.7782 107a -1.0722 18.31
103a -6.7782 108a -0.8863 34.98
103a -6.7782 109a -0.7132 15.11
103a -6.7782 111a -0.5733 6.23
103a -6.7782 112a -0.4702 2.82

23 singlet∆E (eV): 5.30Osc. strength : 2.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5226 110a -0.5886 1.46
99a -7.3919 105a -1.3714 4.44
99a -7.3919 106a -1.1877 2.47
99a -7.3919 107a -1.0722 1.03
100a -7.1248 105a -1.3714 1.56
100a -7.1248 106a -1.1877 2.29
100a -7.1248 107a -1.0722 13.09
100a -7.1248 108a -0.8863 2.55
100a -7.1248 112a -0.4702 2.65
101a -6.8689 105a -1.3714 2.01

24 singlet∆E (eV): 5.32Osc. strength : 1.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5226 106a -1.1877 1.03
98a -7.5226 110a -0.5886 4.4
99a -7.3919 105a -1.3714 5.57
99a -7.3919 107a -1.0722 1.23
99a -7.3919 110a -0.5886 2.95
100a -7.1248 105a -1.3714 2.74
100a -7.1248 106a -1.1877 3.06
100a -7.1248 107a -1.0722 18.74
100a -7.1248 108a -0.8863 4.79
100a -7.1248 110a -0.5886 1.99

25 singlet∆E (eV): 5.36Osc. strength : 7.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5226 106a -1.1877 5.56
98a -7.5226 108a -0.8863 1.69
98a -7.5226 109a -0.7132 1.05
98a -7.5226 110a -0.5886 5.76
98a -7.5226 112a -0.4702 1.38
99a -7.3919 107a -1.0722 1.21
99a -7.3919 108a -0.8863 2.39
99a -7.3919 110a -0.5886 2.67
100a -7.1248 106a -1.1877 25.16
100a -7.1248 107a -1.0722 8.47

26 singlet∆E (eV): 5.40Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3919 106a -1.1877 1.21
99a -7.3919 111a -0.5733 1.01
101a -6.8689 109a -0.7132 6.33
102a -6.8307 109a -0.7132 62.19
102a -6.8307 111a -0.5733 1.12
103a -6.7782 109a -0.7132 1.84
104a -6.3412 109a -0.7132 1.33
104a -6.3412 111a -0.5733 9.02
104a -6.3412 112a -0.4702 3.67
104a -6.3412 114a 0.0740 4.12

27 singlet∆E (eV): 5.41Osc. strength : 1.65E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5226 105a -1.3714 12.23
99a -7.3919 105a -1.3714 56.71
100a -7.1248 105a -1.3714 1.63
101a -6.8689 107a -1.0722 2.6
101a -6.8689 108a -0.8863 6.26
101a -6.8689 109a -0.7132 6.91
102a -6.8307 107a -1.0722 1.42

28 singlet∆E (eV): 5.42Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5226 105a -1.3714 1.85
99a -7.3919 105a -1.3714 3.32
99a -7.3919 106a -1.1877 1.64
100a -7.1248 107a -1.0722 7.31
100a -7.1248 108a -0.8863 1.65
101a -6.8689 107a -1.0722 18.8
101a -6.8689 108a -0.8863 53.23
102a -6.8307 108a -0.8863 4.79
103a -6.7782 107a -1.0722 1.03

29 singlet∆E (eV): 5.45Osc. strength : 6.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3919 105a -1.3714 1.41
99a -7.3919 106a -1.1877 6.51
99a -7.3919 108a -0.8863 1.94
100a -7.1248 105a -1.3714 2.38
100a -7.1248 107a -1.0722 21.83
100a -7.1248 108a -0.8863 41.84
100a -7.1248 110a -0.5886 1.19
101a -6.8689 107a -1.0722 2.01
101a -6.8689 108a -0.8863 8.57
102a -6.8307 107a -1.0722 1.01

30 singlet∆E (eV): 5.49Osc. strength : 1.07E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5226 105a -1.3714 37.35
98a -7.5226 106a -1.1877 3.24
98a -7.5226 107a -1.0722 5.81
99a -7.3919 105a -1.3714 12.63
99a -7.3919 106a -1.1877 10.26
99a -7.3919 107a -1.0722 4.88
100a -7.1248 108a -0.8863 8.18
102a -6.8307 110a -0.5886 3.71
103a -6.7782 109a -0.7132 1.28

31 singlet∆E (eV): 5.50Osc. strength : 4.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5226 105a -1.3714 38.88
98a -7.5226 106a -1.1877 4.1
98a -7.5226 107a -1.0722 1.81
99a -7.3919 106a -1.1877 17.95
99a -7.3919 107a -1.0722 10.44
100a -7.1248 106a -1.1877 1.9
100a -7.1248 108a -0.8863 8.87
100a -7.1248 112a -0.4702 1.32
102a -6.8307 108a -0.8863 1.41
102a -6.8307 110a -0.5886 1.85

32 singlet∆E (eV): 5.53Osc. strength : 5.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.7162 110a -0.5886 1.62
98a -7.5226 106a -1.1877 2.15
98a -7.5226 107a -1.0722 1.37
98a -7.5226 110a -0.5886 1.02
99a -7.3919 106a -1.1877 2.28
99a -7.3919 109a -0.7132 1.97
100a -7.1248 108a -0.8863 1.08
100a -7.1248 110a -0.5886 1.4
101a -6.8689 110a -0.5886 1.27
101a -6.8689 111a -0.5733 1.06

33 singlet∆E (eV): 5.55Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5226 105a -1.3714 1.02
98a -7.5226 109a -0.7132 1.03
99a -7.3919 109a -0.7132 2.31
99a -7.3919 110a -0.5886 1.13
100a -7.1248 109a -0.7132 1.06
100a -7.1248 110a -0.5886 1.18
100a -7.1248 112a -0.4702 1.35
101a -6.8689 111a -0.5733 1.96
102a -6.8307 110a -0.5886 24.98
102a -6.8307 111a -0.5733 38.82

34 singlet∆E (eV): 5.60Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.5678 107a -1.0722 1.21
96a -8.5256 108a -0.8863 1.09
97a -7.7162 105a -1.3714 1.04
98a -7.5226 106a -1.1877 32.96
98a -7.5226 107a -1.0722 12.46
99a -7.3919 106a -1.1877 30.83
99a -7.3919 108a -0.8863 1.21
102a -6.8307 108a -0.8863 1.48
103a -6.7782 109a -0.7132 3.48

35 singlet∆E (eV): 5.64Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.7162 105a -1.3714 1.8
97a -7.7162 106a -1.1877 1.29
97a -7.7162 111a -0.5733 1.49
97a -7.7162 112a -0.4702 1.63
98a -7.5226 106a -1.1877 3.16
99a -7.3919 106a -1.1877 1.41
99a -7.3919 107a -1.0722 4.59
99a -7.3919 109a -0.7132 2.54
100a -7.1248 109a -0.7132 2.34
100a -7.1248 111a -0.5733 1.8

36 singlet∆E (eV): 5.65Osc. strength : 3.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.7162 105a -1.3714 22.85
98a -7.5226 106a -1.1877 10.4
99a -7.3919 107a -1.0722 21.88
99a -7.3919 108a -0.8863 2.32
101a -6.8689 111a -0.5733 1.01
102a -6.8307 105a -1.3714 1.1
102a -6.8307 110a -0.5886 4
102a -6.8307 112a -0.4702 2.88
103a -6.7782 109a -0.7132 7.67
103a -6.7782 110a -0.5886 2.78

37 singlet∆E (eV): 5.67Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5226 106a -1.1877 1.93
99a -7.3919 106a -1.1877 3.89
99a -7.3919 107a -1.0722 6.47
100a -7.1248 112a -0.4702 1.07
102a -6.8307 109a -0.7132 1.92
102a -6.8307 112a -0.4702 8.57
103a -6.7782 109a -0.7132 7.81
103a -6.7782 110a -0.5886 46.6
103a -6.7782 111a -0.5733 6.4
104a -6.3412 114a 0.0740 2.81

38 singlet∆E (eV): 5.69Osc. strength : 8.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.5678 107a -1.0722 1.5
95a -8.5678 108a -0.8863 1.01
97a -7.7162 105a -1.3714 34.93
98a -7.5226 106a -1.1877 11.2
98a -7.5226 107a -1.0722 3.34
98a -7.5226 108a -0.8863 2.13
98a -7.5226 110a -0.5886 1.07
99a -7.3919 106a -1.1877 3.72
99a -7.3919 107a -1.0722 4.6
99a -7.3919 108a -0.8863 2.03

39 singlet∆E (eV): 5.69Osc. strength : 3.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.7162 105a -1.3714 1.5
98a -7.5226 106a -1.1877 2.33
98a -7.5226 107a -1.0722 1.37
101a -6.8689 109a -0.7132 1.44
102a -6.8307 111a -0.5733 3.29
102a -6.8307 112a -0.4702 3.53
103a -6.7782 109a -0.7132 7.72
103a -6.7782 110a -0.5886 11.98
103a -6.7782 111a -0.5733 24.83
103a -6.7782 112a -0.4702 1.76

40 singlet∆E (eV): 5.70Osc. strength : 6.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.5256 107a -1.0722 1.08
97a -7.7162 105a -1.3714 4.78
98a -7.5226 106a -1.1877 1.56
98a -7.5226 108a -0.8863 1.84
99a -7.3919 108a -0.8863 2.06
100a -7.1248 108a -0.8863 1.02
102a -6.8307 109a -0.7132 5.39
102a -6.8307 110a -0.5886 3.04
102a -6.8307 112a -0.4702 4.52
103a -6.7782 109a -0.7132 4.53

41 singlet∆E (eV): 5.71Osc. strength : 4.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.5678 108a -0.8863 7.29
96a -8.5256 106a -1.1877 3.74
96a -8.5256 107a -1.0722 14.77
96a -8.5256 108a -0.8863 1.18
97a -7.7162 105a -1.3714 15.01
98a -7.5226 108a -0.8863 11.88
99a -7.3919 106a -1.1877 1.36
99a -7.3919 107a -1.0722 6.42
99a -7.3919 108a -0.8863 15.48
100a -7.1248 108a -0.8863 4.67

42 singlet∆E (eV): 5.74Osc. strength : 2.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.5678 107a -1.0722 1.38
96a -8.5256 107a -1.0722 1.04
96a -8.5256 108a -0.8863 1.35
97a -7.7162 106a -1.1877 5.47
98a -7.5226 106a -1.1877 3.69
98a -7.5226 107a -1.0722 20.57
99a -7.3919 107a -1.0722 7.85
99a -7.3919 108a -0.8863 2.38
100a -7.1248 109a -0.7132 2.1
102a -6.8307 114a 0.0740 1.89

43 singlet∆E (eV): 5.76Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.5678 107a -1.0722 1.08
96a -8.5256 108a -0.8863 1.13
97a -7.7162 106a -1.1877 1.79
98a -7.5226 106a -1.1877 1.34
98a -7.5226 107a -1.0722 4.26
99a -7.3919 106a -1.1877 1.42
99a -7.3919 107a -1.0722 5.74
100a -7.1248 109a -0.7132 3.36
101a -6.8689 110a -0.5886 2.52
103a -6.7782 110a -0.5886 1.04

44 singlet∆E (eV): 5.77Osc. strength : 4.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.7162 106a -1.1877 1.02
98a -7.5226 107a -1.0722 2.26
99a -7.3919 108a -0.8863 2.4
101a -6.8689 109a -0.7132 18.24
101a -6.8689 110a -0.5886 30.31
101a -6.8689 111a -0.5733 31.08
102a -6.8307 111a -0.5733 2.44
104a -6.3412 113a -0.0115 1.63

45 singlet∆E (eV): 5.78Osc. strength : 3.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5226 106a -1.1877 1.36
98a -7.5226 107a -1.0722 3.29
101a -6.8689 110a -0.5886 11.92
101a -6.8689 111a -0.5733 4.03
102a -6.8307 112a -0.4702 5.11
103a -6.7782 109a -0.7132 2.76
103a -6.7782 110a -0.5886 3.73
103a -6.7782 111a -0.5733 3.91
103a -6.7782 112a -0.4702 54.82

46 singlet∆E (eV): 5.79Osc. strength : 1.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.7162 105a -1.3714 1.28
97a -7.7162 106a -1.1877 7.24
98a -7.5226 106a -1.1877 4.43
98a -7.5226 107a -1.0722 12.19
98a -7.5226 108a -0.8863 2.88
99a -7.3919 107a -1.0722 1.14
99a -7.3919 109a -0.7132 5.09
100a -7.1248 109a -0.7132 17.83
100a -7.1248 111a -0.5733 2.24
101a -6.8689 110a -0.5886 6.09

47 singlet∆E (eV): 5.80Osc. strength : 4.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.7162 105a -1.3714 2
97a -7.7162 106a -1.1877 6
98a -7.5226 107a -1.0722 1.13
99a -7.3919 108a -0.8863 1.05
101a -6.8689 109a -0.7132 3.82
101a -6.8689 110a -0.5886 31.68
101a -6.8689 111a -0.5733 32.5
102a -6.8307 112a -0.4702 1.45
103a -6.7782 112a -0.4702 9.56
104a -6.3412 113a -0.0115 1.35

48 singlet∆E (eV): 5.81Osc. strength : 6.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.5678 105a -1.3714 1.3
95a -8.5678 106a -1.1877 3.04
95a -8.5678 107a -1.0722 12.39
95a -8.5678 108a -0.8863 1.25
96a -8.5256 105a -1.3714 2.89
96a -8.5256 106a -1.1877 2.64
96a -8.5256 107a -1.0722 11.01
96a -8.5256 108a -0.8863 11.46
97a -7.7162 107a -1.0722 2.32
98a -7.5226 107a -1.0722 12.67

49 singlet∆E (eV): 5.83Osc. strength : 3.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.7162 106a -1.1877 32.98
98a -7.5226 107a -1.0722 1.91
98a -7.5226 108a -0.8863 4.61
99a -7.3919 108a -0.8863 4.6
100a -7.1248 109a -0.7132 38.05
102a -6.8307 111a -0.5733 1.07
102a -6.8307 112a -0.4702 1.12
103a -6.7782 112a -0.4702 1.49

50 singlet∆E (eV): 5.85Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.7162 106a -1.1877 7.66
98a -7.5226 107a -1.0722 2.78
98a -7.5226 108a -0.8863 4.82
99a -7.3919 108a -0.8863 3.48
99a -7.3919 109a -0.7132 1.12
100a -7.1248 109a -0.7132 10.42
102a -6.8307 111a -0.5733 1.23
102a -6.8307 114a 0.0740 2.58
104a -6.3412 113a -0.0115 12.6
104a -6.3412 114a 0.0740 1.9

51 singlet∆E (eV): 5.90Osc. strength : 6.36E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.7162 107a -1.0722 1.59
97a -7.7162 111a -0.5733 1.38
99a -7.3919 109a -0.7132 13.5
100a -7.1248 109a -0.7132 2.92
101a -6.8689 112a -0.4702 52.37
102a -6.8307 111a -0.5733 1.8
102a -6.8307 112a -0.4702 5.38
104a -6.3412 115a 0.2739 4.07
104a -6.3412 116a 0.4067 1.45
104a -6.3412 117a 0.5066 2.76

52 singlet∆E (eV): 5.91Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.5678 108a -0.8863 2.31
96a -8.5256 106a -1.1877 1.02
96a -8.5256 107a -1.0722 3.55
97a -7.7162 106a -1.1877 5.93
97a -7.7162 107a -1.0722 18.7
97a -7.7162 109a -0.7132 4.63
98a -7.5226 108a -0.8863 3.05
99a -7.3919 108a -0.8863 17.87
99a -7.3919 109a -0.7132 5.46
99a -7.3919 111a -0.5733 3.44

53 singlet∆E (eV): 5.92Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.7162 106a -1.1877 5.85
97a -7.7162 111a -0.5733 1.61
98a -7.5226 108a -0.8863 1.12
98a -7.5226 109a -0.7132 1.87
99a -7.3919 108a -0.8863 4.46
99a -7.3919 109a -0.7132 17.81
100a -7.1248 109a -0.7132 3.01
100a -7.1248 111a -0.5733 3.46
101a -6.8689 109a -0.7132 1.17
101a -6.8689 112a -0.4702 29.38

54 singlet∆E (eV): 5.93Osc. strength : 5.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.5678 108a -0.8863 1.1
96a -8.5256 107a -1.0722 1.42
97a -7.7162 106a -1.1877 4.23
97a -7.7162 107a -1.0722 7.75
97a -7.7162 109a -0.7132 7.12
98a -7.5226 109a -0.7132 2.14
98a -7.5226 111a -0.5733 1.09
99a -7.3919 108a -0.8863 7.09
99a -7.3919 109a -0.7132 1.74
99a -7.3919 111a -0.5733 6.78

55 singlet∆E (eV): 5.98Osc. strength : 1.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.9719 105a -1.3714 2.62
94a -8.7689 106a -1.1877 2.24
96a -8.5256 105a -1.3714 4.11
97a -7.7162 106a -1.1877 1.2
97a -7.7162 107a -1.0722 17.71
97a -7.7162 108a -0.8863 6.61
98a -7.5226 108a -0.8863 12.45
98a -7.5226 112a -0.4702 1.82
99a -7.3919 108a -0.8863 1.67
99a -7.3919 110a -0.5886 1.7

56 singlet∆E (eV): 6.00Osc. strength : 7.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.9719 105a -1.3714 2.95
94a -8.7689 106a -1.1877 1.12
95a -8.5678 105a -1.3714 3.19
95a -8.5678 106a -1.1877 5.98
95a -8.5678 107a -1.0722 6.68
95a -8.5678 108a -0.8863 3.01
96a -8.5256 105a -1.3714 2.92
96a -8.5256 107a -1.0722 1.66
96a -8.5256 108a -0.8863 8.17
97a -7.7162 107a -1.0722 21.82

57 singlet∆E (eV): 6.00Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.5678 107a -1.0722 1.58
95a -8.5678 108a -0.8863 1.17
96a -8.5256 108a -0.8863 1.14
97a -7.7162 108a -0.8863 1.16
97a -7.7162 109a -0.7132 7.19
98a -7.5226 108a -0.8863 5.54
98a -7.5226 109a -0.7132 2.86
98a -7.5226 111a -0.5733 1.09
99a -7.3919 109a -0.7132 3.88
99a -7.3919 111a -0.5733 10.29

58 singlet∆E (eV): 6.01Osc. strength : 5.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.5678 107a -1.0722 3.61
95a -8.5678 108a -0.8863 2.71
96a -8.5256 107a -1.0722 1.73
96a -8.5256 108a -0.8863 2.49
97a -7.7162 108a -0.8863 3.44
97a -7.7162 109a -0.7132 2.12
98a -7.5226 107a -1.0722 1.55
98a -7.5226 108a -0.8863 13.03
98a -7.5226 112a -0.4702 4.5
99a -7.3919 111a -0.5733 10.63

59 singlet∆E (eV): 6.05Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.7162 109a -0.7132 1.93
98a -7.5226 108a -0.8863 1.07
98a -7.5226 109a -0.7132 2.98
99a -7.3919 111a -0.5733 5.25
100a -7.1248 110a -0.5886 1.71
102a -6.8307 114a 0.0740 1.45
103a -6.7782 114a 0.0740 2.17
103a -6.7782 115a 0.2739 1.81
104a -6.3412 115a 0.2739 1.13
104a -6.3412 116a 0.4067 31.07

60 singlet∆E (eV): 6.06Osc. strength : 2.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.7162 109a -0.7132 2.04
98a -7.5226 109a -0.7132 2.78
98a -7.5226 111a -0.5733 2.44
99a -7.3919 109a -0.7132 17.32
99a -7.3919 111a -0.5733 5.2
100a -7.1248 111a -0.5733 1.98
102a -6.8307 114a 0.0740 11.22
104a -6.3412 116a 0.4067 8.45
104a -6.3412 117a 0.5066 29.97
104a -6.3412 119a 0.6690 5.2

61 singlet∆E (eV): 6.07Osc. strength : 3.18E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.7689 105a -1.3714 1.31
95a -8.5678 105a -1.3714 3.07
95a -8.5678 107a -1.0722 3.27
95a -8.5678 108a -0.8863 4.65
96a -8.5256 105a -1.3714 9.88
96a -8.5256 106a -1.1877 9.22
96a -8.5256 107a -1.0722 3.12
96a -8.5256 108a -0.8863 1.09
97a -7.7162 107a -1.0722 2.58
97a -7.7162 108a -0.8863 43.38

62 singlet∆E (eV): 6.11Osc. strength : 7.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.7689 105a -1.3714 1.02
96a -8.5256 105a -1.3714 1.6
97a -7.7162 107a -1.0722 1.4
97a -7.7162 108a -0.8863 6.54
99a -7.3919 109a -0.7132 1.32
103a -6.7782 109a -0.7132 1.6
103a -6.7782 114a 0.0740 42.26
103a -6.7782 115a 0.2739 15.71
103a -6.7782 116a 0.4067 3.86
103a -6.7782 117a 0.5066 1.57

63 singlet∆E (eV): 6.13Osc. strength : 3.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.5678 105a -1.3714 7.25
95a -8.5678 106a -1.1877 3.34
96a -8.5256 105a -1.3714 19.33
96a -8.5256 106a -1.1877 3.76
97a -7.7162 107a -1.0722 1.49
97a -7.7162 108a -0.8863 3.21
99a -7.3919 110a -0.5886 1.14
101a -6.8689 113a -0.0115 1.42
101a -6.8689 114a 0.0740 28
101a -6.8689 115a 0.2739 3.87

64 singlet∆E (eV): 6.15Osc. strength : 3.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.9719 105a -1.3714 3.34
94a -8.7689 105a -1.3714 2.18
95a -8.5678 105a -1.3714 4.66
95a -8.5678 106a -1.1877 2.48
96a -8.5256 105a -1.3714 13.1
96a -8.5256 106a -1.1877 2.34
97a -7.7162 107a -1.0722 3.95
97a -7.7162 108a -0.8863 7.94
98a -7.5226 108a -0.8863 1.25
99a -7.3919 110a -0.5886 4.53

65 singlet∆E (eV): 6.17Osc. strength : 2.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.1248 111a -0.5733 2.63
100a -7.1248 113a -0.0115 6.26
101a -6.8689 114a 0.0740 3.73
102a -6.8307 113a -0.0115 30.44
102a -6.8307 114a 0.0740 1.39
102a -6.8307 116a 0.4067 1.71
102a -6.8307 120a 0.7905 1.16
103a -6.7782 113a -0.0115 6.31
104a -6.3412 113a -0.0115 1.11
104a -6.3412 115a 0.2739 2.28

66 singlet∆E (eV): 6.19Osc. strength : 9.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.5678 105a -1.3714 4.03
96a -8.5256 106a -1.1877 2.23
97a -7.7162 108a -0.8863 1.3
98a -7.5226 109a -0.7132 24.36
98a -7.5226 110a -0.5886 4.14
98a -7.5226 111a -0.5733 5.63
98a -7.5226 113a -0.0115 1
99a -7.3919 110a -0.5886 25.24
100a -7.1248 111a -0.5733 2.45
100a -7.1248 113a -0.0115 14.45

67 singlet∆E (eV): 6.20Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.7162 109a -0.7132 2.62
97a -7.7162 111a -0.5733 1.33
98a -7.5226 109a -0.7132 22.01
98a -7.5226 110a -0.5886 27.26
98a -7.5226 111a -0.5733 2.2
98a -7.5226 113a -0.0115 1.2
99a -7.3919 109a -0.7132 5.39
99a -7.3919 110a -0.5886 20.99
99a -7.3919 111a -0.5733 1.69
99a -7.3919 112a -0.4702 2.28

68 singlet∆E (eV): 6.23Osc. strength : 5.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.5678 105a -1.3714 6.3
95a -8.5678 106a -1.1877 2.03
96a -8.5256 105a -1.3714 1.77
96a -8.5256 106a -1.1877 3.27
97a -7.7162 109a -0.7132 3.92
98a -7.5226 109a -0.7132 7.85
99a -7.3919 112a -0.4702 1.83
100a -7.1248 111a -0.5733 3.88
100a -7.1248 113a -0.0115 22.04
102a -6.8307 113a -0.0115 1.44

69 singlet∆E (eV): 6.23Osc. strength : 2.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.5678 105a -1.3714 28.27
95a -8.5678 106a -1.1877 12.81
95a -8.5678 107a -1.0722 1.35
96a -8.5256 105a -1.3714 15.56
96a -8.5256 106a -1.1877 12.06
96a -8.5256 107a -1.0722 1.81
98a -7.5226 106a -1.1877 1.06
98a -7.5226 109a -0.7132 5.42
98a -7.5226 111a -0.5733 2.91
99a -7.3919 110a -0.5886 2.5

70 singlet∆E (eV): 6.24Osc. strength : 6.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.7162 109a -0.7132 3.86
97a -7.7162 110a -0.5886 1.56
98a -7.5226 109a -0.7132 1.06
98a -7.5226 112a -0.4702 1.82
99a -7.3919 111a -0.5733 4.8
99a -7.3919 112a -0.4702 9.71
99a -7.3919 114a 0.0740 1.32
100a -7.1248 113a -0.0115 3.94
101a -6.8689 114a 0.0740 2.53
102a -6.8307 113a -0.0115 1.88

71 singlet∆E (eV): 6.27Osc. strength : 6.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.7162 109a -0.7132 5.97
98a -7.5226 111a -0.5733 3.34
98a -7.5226 112a -0.4702 13.54
99a -7.3919 110a -0.5886 2
99a -7.3919 111a -0.5733 17.51
99a -7.3919 112a -0.4702 20.8
100a -7.1248 112a -0.4702 3.19
100a -7.1248 113a -0.0115 4.24
102a -6.8307 114a 0.0740 4.69
104a -6.3412 117a 0.5066 5.99

72 singlet∆E (eV): 6.30Osc. strength : 6.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.7162 109a -0.7132 5.1
97a -7.7162 112a -0.4702 1.16
98a -7.5226 109a -0.7132 2.05
98a -7.5226 111a -0.5733 3.29
98a -7.5226 112a -0.4702 1.42
99a -7.3919 110a -0.5886 1.21
99a -7.3919 111a -0.5733 2.73
99a -7.3919 112a -0.4702 14.29
99a -7.3919 114a 0.0740 1.41
100a -7.1248 112a -0.4702 1.19

73 singlet∆E (eV): 6.32Osc. strength : 5.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.7162 109a -0.7132 23.29
97a -7.7162 110a -0.5886 6.32
98a -7.5226 109a -0.7132 2.49
98a -7.5226 111a -0.5733 2.65
99a -7.3919 111a -0.5733 12.8
99a -7.3919 112a -0.4702 11.74
102a -6.8307 114a 0.0740 5.9
104a -6.3412 115a 0.2739 1.17
104a -6.3412 116a 0.4067 2.65
104a -6.3412 118a 0.5089 4.89

74 singlet∆E (eV): 6.34Osc. strength : 3.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.7162 109a -0.7132 1.6
100a -7.1248 113a -0.0115 2.95
101a -6.8689 113a -0.0115 53.18
101a -6.8689 116a 0.4067 3.01
101a -6.8689 117a 0.5066 1.52
101a -6.8689 118a 0.5089 4.33
101a -6.8689 120a 0.7905 1.45
102a -6.8307 113a -0.0115 5.54
102a -6.8307 114a 0.0740 4.16
103a -6.7782 113a -0.0115 8.59

75 singlet∆E (eV): 6.34Osc. strength : 7.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.7162 109a -0.7132 3.27
97a -7.7162 110a -0.5886 5.84
97a -7.7162 111a -0.5733 6.67
98a -7.5226 109a -0.7132 1.07
98a -7.5226 111a -0.5733 24.07
98a -7.5226 112a -0.4702 6.68
99a -7.3919 109a -0.7132 3.68
99a -7.3919 110a -0.5886 5.6
99a -7.3919 111a -0.5733 3.49
99a -7.3919 115a 0.2739 1.36

76 singlet∆E (eV): 6.36Osc. strength : 2.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.7162 109a -0.7132 1.63
97a -7.7162 110a -0.5886 13.74
97a -7.7162 111a -0.5733 1.22
98a -7.5226 110a -0.5886 1.26
98a -7.5226 111a -0.5733 9.97
99a -7.3919 109a -0.7132 1.44
99a -7.3919 110a -0.5886 2.31
100a -7.1248 113a -0.0115 1.75
101a -6.8689 113a -0.0115 5.11
101a -6.8689 114a 0.0740 1.28

77 singlet∆E (eV): 6.38Osc. strength : 3.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.7162 110a -0.5886 28.26
97a -7.7162 111a -0.5733 7.07
98a -7.5226 110a -0.5886 1.89
98a -7.5226 112a -0.4702 1.29
99a -7.3919 109a -0.7132 1.54
99a -7.3919 112a -0.4702 2.26
100a -7.1248 113a -0.0115 1.78
102a -6.8307 110a -0.5886 1.1
102a -6.8307 113a -0.0115 19.68
102a -6.8307 115a 0.2739 3.17

78 singlet∆E (eV): 6.38Osc. strength : 4.29E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.7162 110a -0.5886 5.25
97a -7.7162 111a -0.5733 7.42
98a -7.5226 111a -0.5733 2.94
98a -7.5226 113a -0.0115 1.31
100a -7.1248 113a -0.0115 5.49
101a -6.8689 113a -0.0115 9.55
102a -6.8307 113a -0.0115 3.32
103a -6.7782 113a -0.0115 51.24
103a -6.7782 114a 0.0740 1.06

79 singlet∆E (eV): 6.40Osc. strength : 1.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.7162 109a -0.7132 5.89
97a -7.7162 110a -0.5886 12.52
97a -7.7162 111a -0.5733 2.53
98a -7.5226 111a -0.5733 2.91
98a -7.5226 112a -0.4702 4.75
99a -7.3919 109a -0.7132 2.38
99a -7.3919 111a -0.5733 2.94
100a -7.1248 113a -0.0115 3.59
101a -6.8689 113a -0.0115 2.46
102a -6.8307 113a -0.0115 10.31

80 singlet∆E (eV): 6.43Osc. strength : 5.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.7162 110a -0.5886 1.85
97a -7.7162 111a -0.5733 26.86
97a -7.7162 112a -0.4702 8.61
98a -7.5226 111a -0.5733 1.8
98a -7.5226 112a -0.4702 8.8
99a -7.3919 113a -0.0115 1.21
100a -7.1248 113a -0.0115 2.54
102a -6.8307 113a -0.0115 2.87
102a -6.8307 115a 0.2739 2.42
103a -6.7782 114a 0.0740 4.68

81 singlet∆E (eV): 6.44Osc. strength : 1.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.7689 105a -1.3714 2.25
97a -7.7162 110a -0.5886 1.03
97a -7.7162 111a -0.5733 5.91
97a -7.7162 112a -0.4702 7.67
98a -7.5226 111a -0.5733 2.77
98a -7.5226 112a -0.4702 5.51
99a -7.3919 112a -0.4702 2.34
100a -7.1248 113a -0.0115 1.5
102a -6.8307 115a 0.2739 4.06
103a -6.7782 113a -0.0115 3.59

82 singlet∆E (eV): 6.47Osc. strength : 2.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.7689 105a -1.3714 2.37
97a -7.7162 109a -0.7132 1.19
97a -7.7162 110a -0.5886 1.05
97a -7.7162 111a -0.5733 1.67
97a -7.7162 112a -0.4702 1.12
100a -7.1248 114a 0.0740 2.01
102a -6.8307 117a 0.5066 2.9
102a -6.8307 118a 0.5089 1.13
102a -6.8307 119a 0.6690 7.6
104a -6.3412 113a -0.0115 1.4

83 singlet∆E (eV): 6.49Osc. strength : 2.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.7689 105a -1.3714 4.17
97a -7.7162 111a -0.5733 1.72
97a -7.7162 112a -0.4702 1.91
98a -7.5226 111a -0.5733 2.52
100a -7.1248 113a -0.0115 3.54
100a -7.1248 114a 0.0740 6.45
100a -7.1248 115a 0.2739 7.3
100a -7.1248 116a 0.4067 7.44
100a -7.1248 118a 0.5089 8.33
100a -7.1248 120a 0.7905 2.91

84 singlet∆E (eV): 6.52Osc. strength : 7.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.7689 105a -1.3714 3.11
97a -7.7162 109a -0.7132 1.46
97a -7.7162 111a -0.5733 9.53
97a -7.7162 112a -0.4702 39.74
98a -7.5226 109a -0.7132 1.5
98a -7.5226 111a -0.5733 2.45
99a -7.3919 112a -0.4702 3.57
99a -7.3919 113a -0.0115 1.28
100a -7.1248 110a -0.5886 1.26
100a -7.1248 114a 0.0740 6.27

85 singlet∆E (eV): 6.53Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.7689 105a -1.3714 8.57
95a -8.5678 105a -1.3714 7.11
95a -8.5678 106a -1.1877 12.68
95a -8.5678 108a -0.8863 5.44
96a -8.5256 105a -1.3714 2.49
96a -8.5256 106a -1.1877 8.67
96a -8.5256 108a -0.8863 2.37
97a -7.7162 112a -0.4702 1.09
101a -6.8689 115a 0.2739 2.45
102a -6.8307 116a 0.4067 5.51

86 singlet∆E (eV): 6.54Osc. strength : 5.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.7689 105a -1.3714 4.11
95a -8.5678 105a -1.3714 6.91
95a -8.5678 106a -1.1877 10.53
95a -8.5678 108a -0.8863 3.04
96a -8.5256 105a -1.3714 2.02
96a -8.5256 106a -1.1877 5.92
96a -8.5256 108a -0.8863 2.16
97a -7.7162 109a -0.7132 1.42
97a -7.7162 112a -0.4702 1.61
99a -7.3919 114a 0.0740 1.91

87 singlet∆E (eV): 6.54Osc. strength : 7.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.5678 105a -1.3714 4.53
95a -8.5678 106a -1.1877 7.7
95a -8.5678 108a -0.8863 2.54
96a -8.5256 105a -1.3714 1.39
96a -8.5256 106a -1.1877 4.74
96a -8.5256 108a -0.8863 1.4
97a -7.7162 109a -0.7132 2.52
97a -7.7162 110a -0.5886 1.64
97a -7.7162 111a -0.5733 2.23
97a -7.7162 112a -0.4702 6.44

88 singlet∆E (eV): 6.56Osc. strength : 3.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.7689 105a -1.3714 1.55
97a -7.7162 111a -0.5733 1.1
100a -7.1248 114a 0.0740 3.46
100a -7.1248 115a 0.2739 2.11
100a -7.1248 116a 0.4067 2.15
100a -7.1248 118a 0.5089 2.87
100a -7.1248 120a 0.7905 1.05
101a -6.8689 114a 0.0740 1.93
101a -6.8689 115a 0.2739 9.69
101a -6.8689 117a 0.5066 3.77

89 singlet∆E (eV): 6.57Osc. strength : 7.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.7689 105a -1.3714 6.48
98a -7.5226 111a -0.5733 1.02
99a -7.3919 113a -0.0115 1.55
99a -7.3919 114a 0.0740 2.45
100a -7.1248 114a 0.0740 5.39
100a -7.1248 116a 0.4067 1.5
100a -7.1248 118a 0.5089 2.98
101a -6.8689 115a 0.2739 11.58
101a -6.8689 117a 0.5066 6.73
101a -6.8689 119a 0.6690 2.74

90 singlet∆E (eV): 6.57Osc. strength : 6.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.9719 106a -1.1877 1.23
94a -8.7689 105a -1.3714 30.09
95a -8.5678 105a -1.3714 1.17
95a -8.5678 106a -1.1877 1.05
97a -7.7162 108a -0.8863 2.49
97a -7.7162 112a -0.4702 4.62
98a -7.5226 113a -0.0115 1.62
99a -7.3919 113a -0.0115 1.03
101a -6.8689 114a 0.0740 2.94
101a -6.8689 115a 0.2739 11.2

91 singlet∆E (eV): 6.59Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.7162 111a -0.5733 6.11
97a -7.7162 113a -0.0115 1.45
98a -7.5226 111a -0.5733 5.33
98a -7.5226 113a -0.0115 39.06
99a -7.3919 113a -0.0115 26.4
100a -7.1248 114a 0.0740 1.51
101a -6.8689 115a 0.2739 1.32
103a -6.7782 113a -0.0115 1.33

92 singlet∆E (eV): 6.60Osc. strength : 2.42E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.5678 105a -1.3714 7.89
95a -8.5678 106a -1.1877 25.27
95a -8.5678 108a -0.8863 6.81
96a -8.5256 105a -1.3714 6.75
96a -8.5256 106a -1.1877 30.74
96a -8.5256 107a -1.0722 2.68
96a -8.5256 108a -0.8863 14.74

93 singlet∆E (eV): 6.61Osc. strength : 2.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.7689 105a -1.3714 1.88
97a -7.7162 112a -0.4702 1.05
99a -7.3919 113a -0.0115 1.23
99a -7.3919 114a 0.0740 1.9
100a -7.1248 114a 0.0740 28.31
100a -7.1248 118a 0.5089 2.64
101a -6.8689 117a 0.5066 2.55
102a -6.8307 115a 0.2739 2.06
102a -6.8307 117a 0.5066 3.46
102a -6.8307 118a 0.5089 1.56

94 singlet∆E (eV): 6.63Osc. strength : 8.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3919 115a 0.2739 1.28
99a -7.3919 124a 1.1117 1.29
100a -7.1248 116a 0.4067 1.39
100a -7.1248 118a 0.5089 1.98
102a -6.8307 116a 0.4067 2.93
102a -6.8307 117a 0.5066 3.98
102a -6.8307 121a 0.9448 1.07
102a -6.8307 122a 1.0395 3.94
102a -6.8307 124a 1.1117 5.49
103a -6.7782 116a 0.4067 1.74

95 singlet∆E (eV): 6.65Osc. strength : 4.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.7689 105a -1.3714 1.55
100a -7.1248 114a 0.0740 22.39
100a -7.1248 115a 0.2739 1.04
100a -7.1248 118a 0.5089 6.54
102a -6.8307 116a 0.4067 2.79
102a -6.8307 117a 0.5066 8.77
103a -6.7782 114a 0.0740 3.22
103a -6.7782 117a 0.5066 19.1
103a -6.7782 121a 0.9448 2.81
103a -6.7782 122a 1.0395 2.13

96 singlet∆E (eV): 6.67Osc. strength : 2.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.1248 118a 0.5089 1.62
100a -7.1248 120a 0.7905 1.13
101a -6.8689 113a -0.0115 1.02
101a -6.8689 116a 0.4067 4.65
101a -6.8689 117a 0.5066 1.71
101a -6.8689 119a 0.6690 9.09
101a -6.8689 121a 0.9448 7.57
101a -6.8689 122a 1.0395 3.93
101a -6.8689 123a 1.0812 6.9
102a -6.8307 113a -0.0115 1.63

97 singlet∆E (eV): 6.68Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3919 114a 0.0740 1.76
100a -7.1248 115a 0.2739 1.74
101a -6.8689 116a 0.4067 2.47
101a -6.8689 119a 0.6690 1.58
102a -6.8307 116a 0.4067 3
102a -6.8307 117a 0.5066 4.39
102a -6.8307 118a 0.5089 7.76
102a -6.8307 121a 0.9448 3.63
102a -6.8307 122a 1.0395 3.48
102a -6.8307 123a 1.0812 5.85

98 singlet∆E (eV): 6.68Osc. strength : 2.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3919 114a 0.0740 1.97
100a -7.1248 118a 0.5089 1.99
101a -6.8689 115a 0.2739 1.53
101a -6.8689 116a 0.4067 7.23
101a -6.8689 117a 0.5066 2.61
101a -6.8689 119a 0.6690 2.86
101a -6.8689 121a 0.9448 7.16
101a -6.8689 122a 1.0395 4.45
101a -6.8689 123a 1.0812 7.61
102a -6.8307 115a 0.2739 6.35

99 singlet∆E (eV): 6.69Osc. strength : 2.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.1248 118a 0.5089 2.84
101a -6.8689 116a 0.4067 2.93
101a -6.8689 119a 0.6690 2.34
101a -6.8689 123a 1.0812 1.7
102a -6.8307 116a 0.4067 7.11
102a -6.8307 123a 1.0812 1.85
102a -6.8307 124a 1.1117 1.49
103a -6.7782 114a 0.0740 3.98
103a -6.7782 115a 0.2739 3.15
103a -6.7782 117a 0.5066 8.18

100 singlet∆E (eV): 6.74Osc. strength : 9.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.1248 114a 0.0740 4.83
100a -7.1248 115a 0.2739 24
100a -7.1248 116a 0.4067 15.81
100a -7.1248 118a 0.5089 4.16
100a -7.1248 120a 0.7905 5.26
101a -6.8689 114a 0.0740 1.18
101a -6.8689 117a 0.5066 2.95
101a -6.8689 119a 0.6690 2.03
102a -6.8307 118a 0.5089 9.64
102a -6.8307 120a 0.7905 1.39

101 singlet∆E (eV): 6.74Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3919 114a 0.0740 1.74
100a -7.1248 115a 0.2739 3.28
100a -7.1248 116a 0.4067 1.82
101a -6.8689 113a -0.0115 3.85
101a -6.8689 114a 0.0740 9.59
101a -6.8689 115a 0.2739 7.66
101a -6.8689 117a 0.5066 29.68
101a -6.8689 118a 0.5089 1.89
101a -6.8689 119a 0.6690 8.26
101a -6.8689 120a 0.7905 1.57

102 singlet∆E (eV): 6.75Osc. strength : 1.35E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.5678 105a -1.3714 1.44
95a -8.5678 107a -1.0722 2.61
95a -8.5678 108a -0.8863 4.03
95a -8.5678 110a -0.5886 2.58
96a -8.5256 105a -1.3714 1.01
96a -8.5256 107a -1.0722 2.44
96a -8.5256 110a -0.5886 1.21
97a -7.7162 110a -0.5886 3.51
97a -7.7162 114a 0.0740 1.45
98a -7.5226 110a -0.5886 7.64

103 singlet∆E (eV): 6.77Osc. strength : 3.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.7689 106a -1.1877 2.05
94a -8.7689 107a -1.0722 1.25
95a -8.5678 105a -1.3714 1.22
95a -8.5678 107a -1.0722 4.77
95a -8.5678 108a -0.8863 3.57
96a -8.5256 107a -1.0722 2.6
96a -8.5256 108a -0.8863 1.53
99a -7.3919 113a -0.0115 2.77
99a -7.3919 114a 0.0740 1.52
100a -7.1248 115a 0.2739 2.51

104 singlet∆E (eV): 6.77Osc. strength : 1.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.5678 105a -1.3714 3.21
95a -8.5678 107a -1.0722 19.66
95a -8.5678 108a -0.8863 11.51
96a -8.5256 105a -1.3714 2.42
96a -8.5256 107a -1.0722 8.05
96a -8.5256 108a -0.8863 6.82
97a -7.7162 114a 0.0740 2.26
99a -7.3919 114a 0.0740 8.43
99a -7.3919 115a 0.2739 1.72
100a -7.1248 116a 0.4067 1.2

105 singlet∆E (eV): 6.79Osc. strength : 4.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.5678 107a -1.0722 3.52
96a -8.5256 108a -0.8863 2.18
98a -7.5226 110a -0.5886 1.89
99a -7.3919 114a 0.0740 1.14
100a -7.1248 112a -0.4702 1.24
100a -7.1248 118a 0.5089 1.11
101a -6.8689 113a -0.0115 2
101a -6.8689 114a 0.0740 1.37
101a -6.8689 116a 0.4067 26.26
101a -6.8689 117a 0.5066 2.14

106 singlet∆E (eV): 6.79Osc. strength : 5.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.7689 106a -1.1877 9.05
94a -8.7689 107a -1.0722 2.29
95a -8.5678 107a -1.0722 10
95a -8.5678 109a -0.7132 1.31
95a -8.5678 110a -0.5886 3.18
96a -8.5256 108a -0.8863 5.08
96a -8.5256 110a -0.5886 1.4
97a -7.7162 110a -0.5886 1.09
97a -7.7162 114a 0.0740 3.51
98a -7.5226 110a -0.5886 5.66

107 singlet∆E (eV): 6.80Osc. strength : 7.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.7162 114a 0.0740 1.78
98a -7.5226 113a -0.0115 1.17
98a -7.5226 115a 0.2739 1.04
99a -7.3919 113a -0.0115 1.78
99a -7.3919 115a 0.2739 2.78
100a -7.1248 115a 0.2739 1.84
100a -7.1248 116a 0.4067 6.05
100a -7.1248 118a 0.5089 1.85
101a -6.8689 116a 0.4067 4.47
101a -6.8689 117a 0.5066 1.09

108 singlet∆E (eV): 6.81Osc. strength : 2.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.7689 107a -1.0722 1.13
95a -8.5678 105a -1.3714 1.77
95a -8.5678 106a -1.1877 1.54
95a -8.5678 107a -1.0722 8.07
95a -8.5678 108a -0.8863 20.71
96a -8.5256 105a -1.3714 1.85
96a -8.5256 107a -1.0722 24.59
96a -8.5256 108a -0.8863 15.96
99a -7.3919 114a 0.0740 4.17
100a -7.1248 115a 0.2739 1.34

109 singlet∆E (eV): 6.81Osc. strength : 3.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.7689 106a -1.1877 8.78
94a -8.7689 107a -1.0722 2.31
95a -8.5678 107a -1.0722 1.79
95a -8.5678 108a -0.8863 2.18
96a -8.5256 107a -1.0722 2.22
96a -8.5256 108a -0.8863 3.67
97a -7.7162 113a -0.0115 1.21
97a -7.7162 114a 0.0740 1.93
97a -7.7162 115a 0.2739 1.31
98a -7.5226 113a -0.0115 1.19

110 singlet∆E (eV): 6.81Osc. strength : 5.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.7689 106a -1.1877 8.8
94a -8.7689 107a -1.0722 3.99
96a -8.5256 107a -1.0722 1.23
97a -7.7162 114a 0.0740 4.21
98a -7.5226 113a -0.0115 1.61
98a -7.5226 114a 0.0740 1.94
98a -7.5226 115a 0.2739 1.84
99a -7.3919 113a -0.0115 2.82
99a -7.3919 114a 0.0740 1.65
99a -7.3919 115a 0.2739 3.38

111 singlet∆E (eV): 6.83Osc. strength : 1.12E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.7689 106a -1.1877 25.76
94a -8.7689 107a -1.0722 8.99
99a -7.3919 114a 0.0740 1.08
100a -7.1248 118a 0.5089 1.22
101a -6.8689 119a 0.6690 1.53
102a -6.8307 116a 0.4067 3.35
102a -6.8307 118a 0.5089 7.55
102a -6.8307 119a 0.6690 5.17
103a -6.7782 119a 0.6690 3.2
103a -6.7782 120a 0.7905 1.23

112 singlet∆E (eV): 6.84Osc. strength : 3.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.7689 106a -1.1877 1.78
94a -8.7689 107a -1.0722 1.21
97a -7.7162 114a 0.0740 1.02
99a -7.3919 114a 0.0740 3.2
99a -7.3919 115a 0.2739 3.43
100a -7.1248 115a 0.2739 1.36
101a -6.8689 113a -0.0115 2.01
101a -6.8689 115a 0.2739 1.44
101a -6.8689 116a 0.4067 4.71
101a -6.8689 118a 0.5089 28.87

113 singlet∆E (eV): 6.85Osc. strength : 8.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.9719 105a -1.3714 1.55
94a -8.7689 106a -1.1877 1.5
94a -8.7689 107a -1.0722 1.53
95a -8.5678 111a -0.5733 1.28
95a -8.5678 112a -0.4702 2.39
97a -7.7162 112a -0.4702 3.42
97a -7.7162 114a 0.0740 1.46
98a -7.5226 110a -0.5886 1.23
98a -7.5226 112a -0.4702 3.36
99a -7.3919 112a -0.4702 1.74

114 singlet∆E (eV): 6.87Osc. strength : 1.07E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.5678 111a -0.5733 1.13
95a -8.5678 112a -0.4702 2.75
97a -7.7162 112a -0.4702 3.09
98a -7.5226 110a -0.5886 1
98a -7.5226 112a -0.4702 4.04
98a -7.5226 114a 0.0740 5.88
99a -7.3919 112a -0.4702 1.71
99a -7.3919 116a 0.4067 1.74
100a -7.1248 110a -0.5886 2.54
100a -7.1248 117a 0.5066 1.23

115 singlet∆E (eV): 6.87Osc. strength : 3.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.9719 105a -1.3714 2.03
94a -8.7689 107a -1.0722 1.29
95a -8.5678 110a -0.5886 1.79
95a -8.5678 112a -0.4702 1.46
97a -7.7162 112a -0.4702 2.34
98a -7.5226 112a -0.4702 3.98
98a -7.5226 114a 0.0740 2.32
99a -7.3919 112a -0.4702 1.34
99a -7.3919 114a 0.0740 3.4
99a -7.3919 115a 0.2739 2.11

116 singlet∆E (eV): 6.91Osc. strength : 1.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.7162 114a 0.0740 6.05
98a -7.5226 114a 0.0740 2.31
99a -7.3919 115a 0.2739 6.49
99a -7.3919 116a 0.4067 1.9
100a -7.1248 115a 0.2739 12.82
100a -7.1248 116a 0.4067 27.49
100a -7.1248 117a 0.5066 2.94
100a -7.1248 118a 0.5089 2.57
102a -6.8307 117a 0.5066 1.25
102a -6.8307 119a 0.6690 11.55

117 singlet∆E (eV): 6.91Osc. strength : 5.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.9719 105a -1.3714 1.54
94a -8.7689 106a -1.1877 1.19
99a -7.3919 113a -0.0115 1.19
101a -6.8689 115a 0.2739 4.86
101a -6.8689 116a 0.4067 15.17
101a -6.8689 117a 0.5066 9.1
101a -6.8689 118a 0.5089 8.78
101a -6.8689 119a 0.6690 28.74
101a -6.8689 120a 0.7905 2.08
101a -6.8689 122a 1.0395 5.48

118 singlet∆E (eV): 6.93Osc. strength : 2.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.7689 107a -1.0722 1
95a -8.5678 110a -0.5886 1.55
97a -7.7162 113a -0.0115 1.22
97a -7.7162 114a 0.0740 3.31
98a -7.5226 113a -0.0115 21
98a -7.5226 114a 0.0740 1.47
99a -7.3919 113a -0.0115 31.41
99a -7.3919 114a 0.0740 2.05
99a -7.3919 117a 0.5066 1.49
99a -7.3919 118a 0.5089 1.26

119 singlet∆E (eV): 6.94Osc. strength : 1.91E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.1398 106a -1.1877 2.59
92a -9.1398 107a -1.0722 1.92
92a -9.1398 108a -0.8863 1.56
93a -8.9719 105a -1.3714 24.51
93a -8.9719 106a -1.1877 2.42
93a -8.9719 107a -1.0722 1.29
94a -8.7689 107a -1.0722 2.67
97a -7.7162 107a -1.0722 1.51
98a -7.5226 114a 0.0740 18.94
98a -7.5226 115a 0.2739 1.16

120 singlet∆E (eV): 6.96Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.9719 106a -1.1877 1
94a -8.7689 107a -1.0722 1.21
97a -7.7162 113a -0.0115 1.57
98a -7.5226 115a 0.2739 3.08
99a -7.3919 115a 0.2739 1.9
100a -7.1248 118a 0.5089 2.95
102a -6.8307 119a 0.6690 2.93
102a -6.8307 120a 0.7905 15.46
102a -6.8307 124a 1.1117 1.14
103a -6.7782 120a 0.7905 1.83

121 singlet∆E (eV): 6.97Osc. strength : 5.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.1398 105a -1.3714 17.11
92a -9.1398 106a -1.1877 19.41
92a -9.1398 107a -1.0722 1.03
92a -9.1398 108a -0.8863 3.21
93a -8.9719 105a -1.3714 4.8
94a -8.7689 105a -1.3714 2.2
94a -8.7689 106a -1.1877 3.34
94a -8.7689 107a -1.0722 15.03
96a -8.5256 109a -0.7132 1.84
98a -7.5226 113a -0.0115 1.26

122 singlet∆E (eV): 6.97Osc. strength : 6.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.9719 105a -1.3714 19.86
93a -8.9719 106a -1.1877 2.51
94a -8.7689 105a -1.3714 1.71
94a -8.7689 106a -1.1877 2.45
94a -8.7689 107a -1.0722 8.74
95a -8.5678 110a -0.5886 3.56
95a -8.5678 112a -0.4702 1.72
96a -8.5256 110a -0.5886 1.61
98a -7.5226 112a -0.4702 1.74
98a -7.5226 113a -0.0115 1.26

123 singlet∆E (eV): 6.99Osc. strength : 3.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.9719 105a -1.3714 1.17
94a -8.7689 107a -1.0722 1.81
97a -7.7162 114a 0.0740 1.06
98a -7.5226 113a -0.0115 1.52
98a -7.5226 115a 0.2739 1.14
98a -7.5226 116a 0.4067 1.54
99a -7.3919 113a -0.0115 2.32
99a -7.3919 115a 0.2739 6.4
99a -7.3919 117a 0.5066 2.35
100a -7.1248 115a 0.2739 1.76

124 singlet∆E (eV): 7.00Osc. strength : 7.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.1398 105a -1.3714 27.2
92a -9.1398 106a -1.1877 9.99
92a -9.1398 107a -1.0722 1
93a -8.9719 105a -1.3714 1.56
93a -8.9719 106a -1.1877 13.35
94a -8.7689 106a -1.1877 4.35
94a -8.7689 107a -1.0722 3.94
94a -8.7689 108a -0.8863 2.77
96a -8.5256 109a -0.7132 2.18
98a -7.5226 115a 0.2739 1.33

125 singlet∆E (eV): 7.01Osc. strength : 6.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.1398 105a -1.3714 1.9
92a -9.1398 106a -1.1877 1.59
93a -8.9719 106a -1.1877 12.89
94a -8.7689 105a -1.3714 1.05
94a -8.7689 109a -0.7132 1.29
97a -7.7162 114a 0.0740 3.67
98a -7.5226 114a 0.0740 2.2
99a -7.3919 114a 0.0740 1.29
99a -7.3919 118a 0.5089 2.47
99a -7.3919 119a 0.6690 1.44

126 singlet∆E (eV): 7.03Osc. strength : 2.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.1398 105a -1.3714 4.92
92a -9.1398 106a -1.1877 2.5
93a -8.9719 105a -1.3714 5.79
93a -8.9719 106a -1.1877 27.82
93a -8.9719 107a -1.0722 6.46
94a -8.7689 106a -1.1877 2.93
94a -8.7689 107a -1.0722 10.39
95a -8.5678 109a -0.7132 2.7
95a -8.5678 110a -0.5886 3.07
96a -8.5256 110a -0.5886 3.88

127 singlet∆E (eV): 7.05Osc. strength : 6.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.1398 105a -1.3714 1.13
93a -8.9719 106a -1.1877 5.75
95a -8.5678 109a -0.7132 3.82
95a -8.5678 110a -0.5886 6.6
96a -8.5256 109a -0.7132 8
96a -8.5256 110a -0.5886 5.92
97a -7.7162 114a 0.0740 1.55
97a -7.7162 115a 0.2739 1.24
98a -7.5226 114a 0.0740 4.82
98a -7.5226 115a 0.2739 5.22

128 singlet∆E (eV): 7.05Osc. strength : 6.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.1398 105a -1.3714 1.12
92a -9.1398 107a -1.0722 2.21
92a -9.1398 108a -0.8863 1.37
93a -8.9719 107a -1.0722 1.58
94a -8.7689 107a -1.0722 1.59
94a -8.7689 108a -0.8863 1.08
95a -8.5678 110a -0.5886 2.81
95a -8.5678 114a 0.0740 1.6
96a -8.5256 109a -0.7132 64.29
97a -7.7162 113a -0.0115 1.07

129 singlet∆E (eV): 7.06Osc. strength : 3.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.9719 106a -1.1877 2.34
93a -8.9719 107a -1.0722 2.56
94a -8.7689 109a -0.7132 2.07
97a -7.7162 113a -0.0115 3.91
97a -7.7162 114a 0.0740 8.04
97a -7.7162 115a 0.2739 2.02
98a -7.5226 113a -0.0115 1.59
98a -7.5226 115a 0.2739 6.38
98a -7.5226 116a 0.4067 3.28
98a -7.5226 118a 0.5089 3.77

130 singlet∆E (eV): 7.07Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.7689 107a -1.0722 1.55
95a -8.5678 109a -0.7132 4.2
97a -7.7162 113a -0.0115 22.57
97a -7.7162 114a 0.0740 3.76
97a -7.7162 120a 0.7905 1.17
98a -7.5226 113a -0.0115 2.65
98a -7.5226 116a 0.4067 1.6
99a -7.3919 115a 0.2739 1.22
99a -7.3919 116a 0.4067 5.94
99a -7.3919 117a 0.5066 10.79

131 singlet∆E (eV): 7.08Osc. strength : 2.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.9719 106a -1.1877 1.03
94a -8.7689 107a -1.0722 2.04
94a -8.7689 108a -0.8863 7.21
95a -8.5678 110a -0.5886 1.2
98a -7.5226 114a 0.0740 1.92
98a -7.5226 115a 0.2739 1.01
98a -7.5226 118a 0.5089 6.11
99a -7.3919 119a 0.6690 1.14
100a -7.1248 117a 0.5066 10.91
100a -7.1248 118a 0.5089 2.82

132 singlet∆E (eV): 7.10Osc. strength : 6.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.9719 107a -1.0722 1.18
93a -8.9719 111a -0.5733 1.45
94a -8.7689 109a -0.7132 5.17
95a -8.5678 109a -0.7132 10.45
97a -7.7162 113a -0.0115 2.33
98a -7.5226 116a 0.4067 5.46
99a -7.3919 115a 0.2739 2.18
99a -7.3919 117a 0.5066 1.7
99a -7.3919 118a 0.5089 1.53
99a -7.3919 119a 0.6690 2.87

133 singlet∆E (eV): 7.11Osc. strength : 2.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.1398 107a -1.0722 4.65
92a -9.1398 108a -0.8863 4.81
92a -9.1398 110a -0.5886 1.84
93a -8.9719 107a -1.0722 6.63
93a -8.9719 108a -0.8863 1.92
94a -8.7689 107a -1.0722 3.29
94a -8.7689 108a -0.8863 20.59
94a -8.7689 109a -0.7132 1.15
96a -8.5256 110a -0.5886 3.5
96a -8.5256 111a -0.5733 1.47

134 singlet∆E (eV): 7.12Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.9719 107a -1.0722 6.64
94a -8.7689 109a -0.7132 2.27
95a -8.5678 109a -0.7132 29.63
96a -8.5256 109a -0.7132 1.1
97a -7.7162 113a -0.0115 1.55
97a -7.7162 115a 0.2739 1.33
98a -7.5226 115a 0.2739 1.82
99a -7.3919 117a 0.5066 1.61
100a -7.1248 117a 0.5066 1.9
102a -6.8307 122a 1.0395 2.14

135 singlet∆E (eV): 7.12Osc. strength : 2.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.1398 108a -0.8863 2.81
92a -9.1398 110a -0.5886 5.98
94a -8.7689 108a -0.8863 5.96
95a -8.5678 109a -0.7132 5.47
95a -8.5678 110a -0.5886 4.89
96a -8.5256 110a -0.5886 2.01
97a -7.7162 113a -0.0115 1.23
98a -7.5226 114a 0.0740 2.27
98a -7.5226 115a 0.2739 10.38
98a -7.5226 116a 0.4067 3.07

136 singlet∆E (eV): 7.14Osc. strength : 4.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.1398 108a -0.8863 4.22
92a -9.1398 109a -0.7132 1.13
92a -9.1398 110a -0.5886 10.86
94a -8.7689 108a -0.8863 1.02
94a -8.7689 109a -0.7132 2.42
95a -8.5678 109a -0.7132 2.04
96a -8.5256 110a -0.5886 5.9
97a -7.7162 113a -0.0115 4.35
98a -7.5226 115a 0.2739 4.74
98a -7.5226 118a 0.5089 5.66

137 singlet∆E (eV): 7.14Osc. strength : 3.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.1398 106a -1.1877 1.13
92a -9.1398 110a -0.5886 2.38
93a -8.9719 106a -1.1877 1.14
93a -8.9719 107a -1.0722 14.91
93a -8.9719 111a -0.5733 1.92
94a -8.7689 105a -1.3714 1.13
94a -8.7689 108a -0.8863 19.05
94a -8.7689 109a -0.7132 8.56
95a -8.5678 109a -0.7132 3.33
95a -8.5678 110a -0.5886 1.26

138 singlet∆E (eV): 7.15Osc. strength : 3.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.1398 108a -0.8863 1.23
92a -9.1398 110a -0.5886 2.88
93a -8.9719 111a -0.5733 2.53
94a -8.7689 108a -0.8863 1.31
94a -8.7689 109a -0.7132 16.61
95a -8.5678 109a -0.7132 6.47
95a -8.5678 110a -0.5886 1.49
96a -8.5256 109a -0.7132 1.62
96a -8.5256 110a -0.5886 4.48
96a -8.5256 111a -0.5733 5.36

139 singlet∆E (eV): 7.15Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.1398 107a -1.0722 2.28
92a -9.1398 108a -0.8863 3.03
92a -9.1398 110a -0.5886 3.87
93a -8.9719 106a -1.1877 1.08
93a -8.9719 107a -1.0722 1.02
93a -8.9719 111a -0.5733 1.13
94a -8.7689 108a -0.8863 8.22
94a -8.7689 109a -0.7132 6.8
94a -8.7689 111a -0.5733 2.25
96a -8.5256 110a -0.5886 2.71

140 singlet∆E (eV): 7.16Osc. strength : 3.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.1398 107a -1.0722 2.94
92a -9.1398 108a -0.8863 2.88
92a -9.1398 110a -0.5886 6.32
93a -8.9719 107a -1.0722 3.68
93a -8.9719 108a -0.8863 3.89
94a -8.7689 108a -0.8863 4.77
94a -8.7689 109a -0.7132 1.9
95a -8.5678 109a -0.7132 1.13
96a -8.5256 111a -0.5733 4.22
97a -7.7162 113a -0.0115 2.41

141 singlet∆E (eV): 7.16Osc. strength : 7.34E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.9719 107a -1.0722 1.11
93a -8.9719 108a -0.8863 2.05
95a -8.5678 109a -0.7132 3.37
96a -8.5256 109a -0.7132 1.05
96a -8.5256 110a -0.5886 3.96
96a -8.5256 111a -0.5733 1.18
97a -7.7162 115a 0.2739 1.33
98a -7.5226 115a 0.2739 2.11
99a -7.3919 115a 0.2739 1.57
99a -7.3919 116a 0.4067 10.16

142 singlet∆E (eV): 7.17Osc. strength : 2.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.1398 105a -1.3714 4.1
92a -9.1398 106a -1.1877 7.84
92a -9.1398 107a -1.0722 1.15
92a -9.1398 109a -0.7132 1.44
92a -9.1398 110a -0.5886 9.01
93a -8.9719 107a -1.0722 8.89
94a -8.7689 109a -0.7132 5
96a -8.5256 111a -0.5733 1.98
97a -7.7162 114a 0.0740 2.68
98a -7.5226 115a 0.2739 3.32

143 singlet∆E (eV): 7.18Osc. strength : 8.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.1398 106a -1.1877 1.64
92a -9.1398 110a -0.5886 1.64
93a -8.9719 106a -1.1877 1.18
93a -8.9719 107a -1.0722 7.88
101a -6.8689 118a 0.5089 6.63
101a -6.8689 119a 0.6690 1.57
101a -6.8689 120a 0.7905 51.71
102a -6.8307 122a 1.0395 1.04
103a -6.7782 120a 0.7905 1.63
103a -6.7782 121a 0.9448 2.13

144 singlet∆E (eV): 7.18Osc. strength : 3.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.9719 107a -1.0722 6.94
93a -8.9719 108a -0.8863 1.53
93a -8.9719 109a -0.7132 4.12
94a -8.7689 108a -0.8863 1.43
94a -8.7689 111a -0.5733 4.24
95a -8.5678 109a -0.7132 2.73
96a -8.5256 110a -0.5886 13.42
97a -7.7162 113a -0.0115 4.9
98a -7.5226 116a 0.4067 2.36
98a -7.5226 118a 0.5089 6.63

145 singlet∆E (eV): 7.19Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.1398 105a -1.3714 8.84
92a -9.1398 106a -1.1877 8.3
92a -9.1398 107a -1.0722 5.15
93a -8.9719 107a -1.0722 4.35
94a -8.7689 109a -0.7132 2.43
95a -8.5678 111a -0.5733 1.33
96a -8.5256 110a -0.5886 1.56
96a -8.5256 112a -0.4702 3.7
98a -7.5226 114a 0.0740 1.02
98a -7.5226 116a 0.4067 1.68

146 singlet∆E (eV): 7.20Osc. strength : 3.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.1398 105a -1.3714 1.37
92a -9.1398 106a -1.1877 2.33
92a -9.1398 110a -0.5886 1.49
94a -8.7689 108a -0.8863 3.36
96a -8.5256 110a -0.5886 13.09
97a -7.7162 113a -0.0115 1.03
98a -7.5226 116a 0.4067 1.23
98a -7.5226 118a 0.5089 1.25
99a -7.3919 118a 0.5089 1.7
100a -7.1248 119a 0.6690 6.83

147 singlet∆E (eV): 7.21Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5226 116a 0.4067 4.77
98a -7.5226 117a 0.5066 1.67
99a -7.3919 115a 0.2739 1.09
99a -7.3919 116a 0.4067 1.25
100a -7.1248 115a 0.2739 1.04
100a -7.1248 119a 0.6690 42.73
100a -7.1248 120a 0.7905 1.36
102a -6.8307 121a 0.9448 18.68
102a -6.8307 123a 1.0812 1.11
103a -6.7782 119a 0.6690 1.16

148 singlet∆E (eV): 7.22Osc. strength : 5.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.9719 106a -1.1877 2.13
93a -8.9719 107a -1.0722 3.24
93a -8.9719 109a -0.7132 21
94a -8.7689 111a -0.5733 22.31
94a -8.7689 112a -0.4702 2.51
95a -8.5678 109a -0.7132 1.23
95a -8.5678 111a -0.5733 4.08
96a -8.5256 110a -0.5886 1.75
96a -8.5256 111a -0.5733 5.32
96a -8.5256 112a -0.4702 1.02

149 singlet∆E (eV): 7.23Osc. strength : 4.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.1398 105a -1.3714 1.66
92a -9.1398 107a -1.0722 3.2
93a -8.9719 106a -1.1877 2.04
93a -8.9719 107a -1.0722 4.33
94a -8.7689 109a -0.7132 1.54
95a -8.5678 110a -0.5886 1.23
95a -8.5678 112a -0.4702 1.32
96a -8.5256 110a -0.5886 11.82
96a -8.5256 111a -0.5733 7.93
96a -8.5256 112a -0.4702 8.26

150 singlet∆E (eV): 7.24Osc. strength : 5.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.9719 109a -0.7132 1.26
94a -8.7689 109a -0.7132 2.44
96a -8.5256 110a -0.5886 1.28
96a -8.5256 111a -0.5733 1.81
97a -7.7162 113a -0.0115 5.55
97a -7.7162 114a 0.0740 14.34
97a -7.7162 115a 0.2739 12.63
98a -7.5226 115a 0.2739 5.52
98a -7.5226 116a 0.4067 9.89
99a -7.3919 114a 0.0740 1.82

151 singlet∆E (eV): 7.24Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.1398 105a -1.3714 1.54
92a -9.1398 106a -1.1877 2.37
93a -8.9719 108a -0.8863 14.98
94a -8.7689 107a -1.0722 2.04
94a -8.7689 108a -0.8863 4.26
94a -8.7689 111a -0.5733 1.29
97a -7.7162 114a 0.0740 3.7
97a -7.7162 115a 0.2739 2.39
98a -7.5226 115a 0.2739 12.86
98a -7.5226 116a 0.4067 6.92

152 singlet∆E (eV): 7.26Osc. strength : 3.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.1398 105a -1.3714 1.36
92a -9.1398 106a -1.1877 2.06
93a -8.9719 108a -0.8863 2.34
95a -8.5678 110a -0.5886 9.68
95a -8.5678 111a -0.5733 1.2
96a -8.5256 110a -0.5886 1.07
98a -7.5226 116a 0.4067 1.14
100a -7.1248 119a 0.6690 1.14
100a -7.1248 123a 1.0812 1.15
101a -6.8689 121a 0.9448 1.16

153 singlet∆E (eV): 7.26Osc. strength : 8.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.1398 105a -1.3714 4.37
92a -9.1398 106a -1.1877 5.46
93a -8.9719 106a -1.1877 1.27
93a -8.9719 108a -0.8863 1.91
93a -8.9719 109a -0.7132 2.23
94a -8.7689 109a -0.7132 2.04
94a -8.7689 111a -0.5733 1.55
95a -8.5678 109a -0.7132 2.68
95a -8.5678 110a -0.5886 11.62
95a -8.5678 111a -0.5733 3.51

154 singlet∆E (eV): 7.28Osc. strength : 5.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.9719 107a -1.0722 1.57
93a -8.9719 108a -0.8863 24.3
93a -8.9719 109a -0.7132 2.12
94a -8.7689 107a -1.0722 1.47
94a -8.7689 109a -0.7132 2.1
95a -8.5678 110a -0.5886 1.16
96a -8.5256 111a -0.5733 5.29
97a -7.7162 113a -0.0115 1.22
98a -7.5226 116a 0.4067 2.78
99a -7.3919 117a 0.5066 13.77

155 singlet∆E (eV): 7.29Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.7689 108a -0.8863 1.45
95a -8.5678 110a -0.5886 5.7
95a -8.5678 111a -0.5733 3.07
96a -8.5256 110a -0.5886 1.32
96a -8.5256 111a -0.5733 2.99
97a -7.7162 115a 0.2739 1.27
98a -7.5226 116a 0.4067 1.43
99a -7.3919 116a 0.4067 3.18
99a -7.3919 118a 0.5089 2.51
99a -7.3919 119a 0.6690 1.33

156 singlet∆E (eV): 7.29Osc. strength : 2.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.9719 108a -0.8863 5.36
95a -8.5678 111a -0.5733 5.18
95a -8.5678 112a -0.4702 1.12
96a -8.5256 110a -0.5886 1.02
96a -8.5256 111a -0.5733 5.93
99a -7.3919 116a 0.4067 1.42
99a -7.3919 118a 0.5089 2.46
99a -7.3919 119a 0.6690 1.02
100a -7.1248 119a 0.6690 1.31
100a -7.1248 122a 1.0395 1.96

157 singlet∆E (eV): 7.30Osc. strength : 1.05E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.1398 106a -1.1877 1.03
92a -9.1398 108a -0.8863 1.24
92a -9.1398 110a -0.5886 2.18
93a -8.9719 108a -0.8863 13.88
93a -8.9719 109a -0.7132 1.28
95a -8.5678 110a -0.5886 6.66
96a -8.5256 110a -0.5886 1.97
96a -8.5256 111a -0.5733 3.27
96a -8.5256 112a -0.4702 1.91
97a -7.7162 114a 0.0740 4.37

158 singlet∆E (eV): 7.31Osc. strength : 4.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.9719 108a -0.8863 10.02
95a -8.5678 111a -0.5733 1.86
96a -8.5256 111a -0.5733 1.91
96a -8.5256 112a -0.4702 6.47
98a -7.5226 116a 0.4067 1.25
99a -7.3919 119a 0.6690 1.94
101a -6.8689 119a 0.6690 3.52
101a -6.8689 121a 0.9448 28.79
101a -6.8689 122a 1.0395 5.32
101a -6.8689 123a 1.0812 2.89

159 singlet∆E (eV): 7.31Osc. strength : 9.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.9719 108a -0.8863 2.63
94a -8.7689 109a -0.7132 1.58
95a -8.5678 111a -0.5733 6.56
96a -8.5256 111a -0.5733 23.41
96a -8.5256 112a -0.4702 10.27
97a -7.7162 114a 0.0740 3.37
97a -7.7162 115a 0.2739 5.07
97a -7.7162 117a 0.5066 2.81
98a -7.5226 117a 0.5066 6.56
99a -7.3919 117a 0.5066 4.96

160 singlet∆E (eV): 7.33Osc. strength : 5.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.1398 105a -1.3714 1.41
92a -9.1398 106a -1.1877 1.97
92a -9.1398 110a -0.5886 2.63
95a -8.5678 110a -0.5886 3.02
95a -8.5678 111a -0.5733 2.41
96a -8.5256 110a -0.5886 1.1
97a -7.7162 114a 0.0740 1.62
97a -7.7162 115a 0.2739 3.16
98a -7.5226 115a 0.2739 2.95
99a -7.3919 115a 0.2739 2

161 singlet∆E (eV): 7.34Osc. strength : 2.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.1398 105a -1.3714 1.29
92a -9.1398 106a -1.1877 1.36
92a -9.1398 107a -1.0722 1.2
92a -9.1398 110a -0.5886 2.11
92a -9.1398 112a -0.4702 1.8
95a -8.5678 110a -0.5886 1.23
95a -8.5678 111a -0.5733 1.97
95a -8.5678 112a -0.4702 4.17
96a -8.5256 111a -0.5733 1.05
96a -8.5256 112a -0.4702 25.18

162 singlet∆E (eV): 7.34Osc. strength : 9.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.1398 107a -1.0722 2.21
92a -9.1398 108a -0.8863 1.02
93a -8.9719 109a -0.7132 1.82
94a -8.7689 111a -0.5733 1.66
95a -8.5678 110a -0.5886 1.85
95a -8.5678 111a -0.5733 42.53
96a -8.5256 109a -0.7132 1.07
96a -8.5256 112a -0.4702 6.15
97a -7.7162 115a 0.2739 3.22
97a -7.7162 116a 0.4067 1.93

163 singlet∆E (eV): 7.35Osc. strength : 2.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.5678 110a -0.5886 1.59
95a -8.5678 111a -0.5733 4.98
96a -8.5256 111a -0.5733 1.26
96a -8.5256 112a -0.4702 3.18
98a -7.5226 117a 0.5066 3.39
98a -7.5226 120a 0.7905 1.1
99a -7.3919 118a 0.5089 1.28
99a -7.3919 119a 0.6690 2.07
99a -7.3919 120a 0.7905 1.12
101a -6.8689 121a 0.9448 2.94

164 singlet∆E (eV): 7.36Osc. strength : 3.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.1398 105a -1.3714 1.87
92a -9.1398 106a -1.1877 4.53
92a -9.1398 107a -1.0722 7.64
92a -9.1398 110a -0.5886 3.27
95a -8.5678 112a -0.4702 3.82
96a -8.5256 112a -0.4702 5.37
97a -7.7162 113a -0.0115 2.5
97a -7.7162 115a 0.2739 3.87
97a -7.7162 117a 0.5066 1.23
98a -7.5226 116a 0.4067 6.61

165 singlet∆E (eV): 7.37Osc. strength : 7.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.7162 113a -0.0115 3.66
97a -7.7162 116a 0.4067 9.47
97a -7.7162 119a 0.6690 2.44
98a -7.5226 117a 0.5066 4.95
98a -7.5226 118a 0.5089 4.94
99a -7.3919 118a 0.5089 2.78
99a -7.3919 119a 0.6690 21.43
102a -6.8307 121a 0.9448 3.43
102a -6.8307 122a 1.0395 1.45
102a -6.8307 123a 1.0812 4.21

166 singlet∆E (eV): 7.38Osc. strength : 7.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.1398 105a -1.3714 2.29
92a -9.1398 106a -1.1877 5.23
92a -9.1398 107a -1.0722 23.76
92a -9.1398 108a -0.8863 1.74
92a -9.1398 110a -0.5886 5.85
92a -9.1398 112a -0.4702 1.18
93a -8.9719 105a -1.3714 1.28
93a -8.9719 108a -0.8863 1.32
93a -8.9719 110a -0.5886 1.05
94a -8.7689 112a -0.4702 1.09

167 singlet∆E (eV): 7.40Osc. strength : 1.33E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.1398 107a -1.0722 3.56
92a -9.1398 112a -0.4702 1.48
95a -8.5678 111a -0.5733 5.13
95a -8.5678 112a -0.4702 48.92
96a -8.5256 111a -0.5733 1.24
97a -7.7162 115a 0.2739 1.93
98a -7.5226 112a -0.4702 1.07
99a -7.3919 118a 0.5089 1.16
100a -7.1248 122a 1.0395 2.82
100a -7.1248 123a 1.0812 2.58

168 singlet∆E (eV): 7.41Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.5678 112a -0.4702 1.15
101a -6.8689 116a 0.4067 2.76
101a -6.8689 121a 0.9448 2.48
101a -6.8689 122a 1.0395 41.52
101a -6.8689 123a 1.0812 29.35
101a -6.8689 124a 1.1117 1.67
101a -6.8689 125a 1.2885 5.45
101a -6.8689 131a 1.8706 1.77

169 singlet∆E (eV): 7.41Osc. strength : 2.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.5678 110a -0.5886 1.36
97a -7.7162 113a -0.0115 1.03
97a -7.7162 115a 0.2739 3.14
97a -7.7162 118a 0.5089 1.4
98a -7.5226 117a 0.5066 14.93
98a -7.5226 118a 0.5089 2.34
98a -7.5226 119a 0.6690 1.36
98a -7.5226 120a 0.7905 1.31
99a -7.3919 116a 0.4067 1.87
99a -7.3919 118a 0.5089 5.97

170 singlet∆E (eV): 7.43Osc. strength : 8.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.7689 110a -0.5886 1.85
98a -7.5226 117a 0.5066 4.69
98a -7.5226 118a 0.5089 3.63
99a -7.3919 116a 0.4067 3.45
99a -7.3919 118a 0.5089 6.46
99a -7.3919 119a 0.6690 2.59
100a -7.1248 121a 0.9448 1.09
100a -7.1248 122a 1.0395 1.38
100a -7.1248 123a 1.0812 4.76
100a -7.1248 124a 1.1117 1.33

171 singlet∆E (eV): 7.44Osc. strength : 8.54E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.7689 109a -0.7132 3.7
94a -8.7689 110a -0.5886 64.75
94a -8.7689 112a -0.4702 1.14
97a -7.7162 117a 0.5066 1.39
98a -7.5226 118a 0.5089 2.78
98a -7.5226 120a 0.7905 4.35
99a -7.3919 120a 0.7905 6.9

172 singlet∆E (eV): 7.44Osc. strength : 3.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.7689 110a -0.5886 3.08
98a -7.5226 118a 0.5089 7.61
98a -7.5226 120a 0.7905 3.47
99a -7.3919 116a 0.4067 2.73
99a -7.3919 118a 0.5089 1.97
99a -7.3919 119a 0.6690 2.37
99a -7.3919 120a 0.7905 2.42
100a -7.1248 121a 0.9448 1.2
100a -7.1248 122a 1.0395 3.06
100a -7.1248 123a 1.0812 2.81

173 singlet∆E (eV): 7.45Osc. strength : 5.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.7689 110a -0.5886 2.88
97a -7.7162 116a 0.4067 19.21
97a -7.7162 117a 0.5066 1.41
97a -7.7162 118a 0.5089 2.44
97a -7.7162 119a 0.6690 8.01
98a -7.5226 117a 0.5066 5.5
98a -7.5226 119a 0.6690 4.99
98a -7.5226 120a 0.7905 1.11
98a -7.5226 121a 0.9448 1.73
99a -7.3919 117a 0.5066 1.38

174 singlet∆E (eV): 7.47Osc. strength : 2.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.1398 107a -1.0722 1.42
94a -8.7689 110a -0.5886 10.61
95a -8.5678 112a -0.4702 2.66
97a -7.7162 115a 0.2739 2.33
97a -7.7162 116a 0.4067 2.54
97a -7.7162 117a 0.5066 3.4
98a -7.5226 115a 0.2739 1.34
98a -7.5226 118a 0.5089 7.01
98a -7.5226 120a 0.7905 15.19
99a -7.3919 117a 0.5066 1.41

175 singlet∆E (eV): 7.48Osc. strength : 2.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.1398 106a -1.1877 1.01
92a -9.1398 107a -1.0722 6.31
92a -9.1398 108a -0.8863 3.46
92a -9.1398 110a -0.5886 1.35
92a -9.1398 111a -0.5733 4.79
92a -9.1398 112a -0.4702 14.49
93a -8.9719 109a -0.7132 1.01
93a -8.9719 111a -0.5733 2.05
93a -8.9719 112a -0.4702 1.8
94a -8.7689 111a -0.5733 1.55

176 singlet∆E (eV): 7.48Osc. strength : 5.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.1398 106a -1.1877 1.49
92a -9.1398 107a -1.0722 5.66
92a -9.1398 108a -0.8863 11.52
92a -9.1398 109a -0.7132 1.09
92a -9.1398 110a -0.5886 2.75
92a -9.1398 111a -0.5733 7.66
92a -9.1398 112a -0.4702 17.32
93a -8.9719 112a -0.4702 1.58
94a -8.7689 110a -0.5886 3.14
97a -7.7162 119a 0.6690 1.44

177 singlet∆E (eV): 7.49Osc. strength : 5.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.7162 115a 0.2739 1.87
97a -7.7162 116a 0.4067 1.13
97a -7.7162 117a 0.5066 11.44
97a -7.7162 119a 0.6690 6.98
98a -7.5226 119a 0.6690 8.52
98a -7.5226 120a 0.7905 1.24
99a -7.3919 118a 0.5089 2.36
99a -7.3919 120a 0.7905 1.83
99a -7.3919 121a 0.9448 2.55
100a -7.1248 121a 0.9448 9.93

178 singlet∆E (eV): 7.50Osc. strength : 1.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.1398 107a -1.0722 5.76
92a -9.1398 108a -0.8863 10.6
92a -9.1398 109a -0.7132 1.28
92a -9.1398 112a -0.4702 1.28
94a -8.7689 110a -0.5886 1.2
94a -8.7689 112a -0.4702 1.38
97a -7.7162 116a 0.4067 2.94
97a -7.7162 117a 0.5066 5.08
97a -7.7162 118a 0.5089 1.25
99a -7.3919 117a 0.5066 1.14

179 singlet∆E (eV): 7.51Osc. strength : 1.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.1398 106a -1.1877 3.58
92a -9.1398 107a -1.0722 5.33
92a -9.1398 108a -0.8863 31.56
92a -9.1398 109a -0.7132 6.02
92a -9.1398 110a -0.5886 2.47
92a -9.1398 111a -0.5733 6.17
92a -9.1398 112a -0.4702 8.95
93a -8.9719 110a -0.5886 1.34
93a -8.9719 111a -0.5733 1.38
93a -8.9719 112a -0.4702 1.62

180 singlet∆E (eV): 7.53Osc. strength : 9.78E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.1398 108a -0.8863 1.48
92a -9.1398 112a -0.4702 1.23
97a -7.7162 115a 0.2739 7.6
97a -7.7162 116a 0.4067 9.48
97a -7.7162 117a 0.5066 18.94
97a -7.7162 118a 0.5089 5.6
98a -7.5226 118a 0.5089 1.83
98a -7.5226 120a 0.7905 1.58
99a -7.3919 118a 0.5089 2.18
99a -7.3919 119a 0.6690 1.96

181 singlet∆E (eV): 7.54Osc. strength : 5.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.7689 112a -0.4702 1.9
97a -7.7162 118a 0.5089 1.53
97a -7.7162 119a 0.6690 1.23
98a -7.5226 119a 0.6690 2.39
98a -7.5226 120a 0.7905 2
101a -6.8689 123a 1.0812 1.13
101a -6.8689 124a 1.1117 11.29
101a -6.8689 125a 1.2885 3.2
101a -6.8689 127a 1.5107 1.49
101a -6.8689 128a 1.5875 2.2

182 singlet∆E (eV): 7.54Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.7689 111a -0.5733 1.97
94a -8.7689 112a -0.4702 3.96
97a -7.7162 116a 0.4067 1.32
97a -7.7162 118a 0.5089 1.02
100a -7.1248 121a 0.9448 1.78
101a -6.8689 123a 1.0812 3.74
101a -6.8689 124a 1.1117 25.15
101a -6.8689 125a 1.2885 4.25
101a -6.8689 128a 1.5875 5.07
102a -6.8307 123a 1.0812 1.31

183 singlet∆E (eV): 7.54Osc. strength : 2.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.7689 111a -0.5733 1.43
94a -8.7689 112a -0.4702 1.91
100a -7.1248 121a 0.9448 3.03
101a -6.8689 123a 1.0812 2.67
101a -6.8689 124a 1.1117 8.92
101a -6.8689 125a 1.2885 3.57
101a -6.8689 128a 1.5875 3.34
102a -6.8307 125a 1.2885 12.62
102a -6.8307 127a 1.5107 3.97
103a -6.7782 123a 1.0812 8.67

184 singlet∆E (eV): 7.55Osc. strength : 9.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.1398 112a -0.4702 1.26
93a -8.9719 109a -0.7132 1.43
94a -8.7689 110a -0.5886 1.03
94a -8.7689 111a -0.5733 9.88
94a -8.7689 112a -0.4702 20.77
97a -7.7162 116a 0.4067 2.56
97a -7.7162 117a 0.5066 2.56
97a -7.7162 118a 0.5089 4.8
98a -7.5226 119a 0.6690 2.57
98a -7.5226 120a 0.7905 1.26

185 singlet∆E (eV): 7.56Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.9719 109a -0.7132 2.02
94a -8.7689 111a -0.5733 10.71
94a -8.7689 112a -0.4702 20.08
97a -7.7162 116a 0.4067 1.56
97a -7.7162 117a 0.5066 9.85
97a -7.7162 118a 0.5089 5.04
98a -7.5226 117a 0.5066 4.06
98a -7.5226 119a 0.6690 3.89
98a -7.5226 120a 0.7905 3.54
100a -7.1248 121a 0.9448 5.83

186 singlet∆E (eV): 7.58Osc. strength : 7.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.1248 122a 1.0395 1.94
100a -7.1248 125a 1.2885 3.76
101a -6.8689 124a 1.1117 2.48
102a -6.8307 123a 1.0812 1
102a -6.8307 125a 1.2885 3.39
103a -6.7782 122a 1.0395 4.16
103a -6.7782 124a 1.1117 2.85
103a -6.7782 125a 1.2885 9.5
103a -6.7782 126a 1.4552 3.4
103a -6.7782 127a 1.5107 1.53

187 singlet∆E (eV): 7.58Osc. strength : 3.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.7162 116a 0.4067 4.8
97a -7.7162 118a 0.5089 18.27
97a -7.7162 119a 0.6690 1.19
97a -7.7162 120a 0.7905 1.07
98a -7.5226 119a 0.6690 26.79
98a -7.5226 120a 0.7905 5.72
99a -7.3919 119a 0.6690 2.33
99a -7.3919 120a 0.7905 1.81
102a -6.8307 125a 1.2885 3.6
103a -6.7782 122a 1.0395 1.25

188 singlet∆E (eV): 7.59Osc. strength : 2.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.7162 116a 0.4067 2.12
97a -7.7162 117a 0.5066 1.46
97a -7.7162 118a 0.5089 4.13
98a -7.5226 119a 0.6690 6.39
102a -6.8307 124a 1.1117 2.11
102a -6.8307 125a 1.2885 4.29
102a -6.8307 126a 1.4552 1.47
102a -6.8307 128a 1.5875 2.53
103a -6.7782 122a 1.0395 2.91
103a -6.7782 124a 1.1117 3.81

189 singlet∆E (eV): 7.60Osc. strength : 3.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.7162 116a 0.4067 2.08
97a -7.7162 118a 0.5089 6.73
97a -7.7162 119a 0.6690 2.47
98a -7.5226 119a 0.6690 6.99
99a -7.3919 119a 0.6690 1.82
99a -7.3919 121a 0.9448 1.03
100a -7.1248 120a 0.7905 1.81
100a -7.1248 121a 0.9448 4.35
100a -7.1248 122a 1.0395 6.17
100a -7.1248 123a 1.0812 1.33

190 singlet∆E (eV): 7.61Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.7162 119a 0.6690 2.28
98a -7.5226 119a 0.6690 3.58
99a -7.3919 121a 0.9448 2.37
100a -7.1248 124a 1.1117 1.99
100a -7.1248 125a 1.2885 3.37
102a -6.8307 125a 1.2885 2.12
102a -6.8307 126a 1.4552 3.48
102a -6.8307 127a 1.5107 2.07
103a -6.7782 124a 1.1117 1.02
103a -6.7782 126a 1.4552 5.14

191 singlet∆E (eV): 7.62Osc. strength : 9.32E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.1398 109a -0.7132 2.09
92a -9.1398 110a -0.5886 1.82
93a -8.9719 109a -0.7132 26.21
93a -8.9719 110a -0.5886 13.73
93a -8.9719 111a -0.5733 1.06
94a -8.7689 109a -0.7132 3.03
94a -8.7689 111a -0.5733 10.1
94a -8.7689 112a -0.4702 11.17
100a -7.1248 126a 1.4552 1.6
101a -6.8689 125a 1.2885 1.6

192 singlet∆E (eV): 7.63Osc. strength : 5.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.9719 109a -0.7132 3.03
93a -8.9719 110a -0.5886 1.26
94a -8.7689 111a -0.5733 1.67
94a -8.7689 112a -0.4702 1.05
97a -7.7162 119a 0.6690 8.31
98a -7.5226 119a 0.6690 4.77
99a -7.3919 121a 0.9448 4.65
100a -7.1248 121a 0.9448 11.08
100a -7.1248 123a 1.0812 1.9
100a -7.1248 124a 1.1117 4.57

193 singlet∆E (eV): 7.64Osc. strength : 4.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.9719 109a -0.7132 3.6
94a -8.7689 111a -0.5733 1.25
94a -8.7689 112a -0.4702 1.62
97a -7.7162 116a 0.4067 3.57
97a -7.7162 118a 0.5089 5.03
97a -7.7162 119a 0.6690 8.98
98a -7.5226 119a 0.6690 2.5
99a -7.3919 121a 0.9448 7.82
100a -7.1248 121a 0.9448 1.83
100a -7.1248 124a 1.1117 2.02

194 singlet∆E (eV): 7.65Osc. strength : 5.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.9719 109a -0.7132 2
94a -8.7689 112a -0.4702 1.26
97a -7.7162 118a 0.5089 1.24
100a -7.1248 123a 1.0812 1.6
100a -7.1248 125a 1.2885 1.18
100a -7.1248 126a 1.4552 6.78
101a -6.8689 120a 0.7905 2.38
101a -6.8689 122a 1.0395 1.73
101a -6.8689 125a 1.2885 22.72
101a -6.8689 126a 1.4552 5.95

195 singlet∆E (eV): 7.67Osc. strength : 5.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.1398 110a -0.5886 3.82
93a -8.9719 109a -0.7132 2.12
93a -8.9719 110a -0.5886 42.47
93a -8.9719 111a -0.5733 11.21
94a -8.7689 109a -0.7132 3.7
94a -8.7689 111a -0.5733 3.79
94a -8.7689 112a -0.4702 3.58
100a -7.1248 126a 1.4552 1.18
102a -6.8307 125a 1.2885 1.09
102a -6.8307 127a 1.5107 5.97

196 singlet∆E (eV): 7.68Osc. strength : 2.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.7501 105a -1.3714 3.62
93a -8.9719 110a -0.5886 14.01
94a -8.7689 112a -0.4702 2.2
97a -7.7162 118a 0.5089 1.59
100a -7.1248 126a 1.4552 5.2
101a -6.8689 127a 1.5107 1.05
102a -6.8307 125a 1.2885 4.23
102a -6.8307 127a 1.5107 15.3
103a -6.7782 126a 1.4552 5.69
103a -6.7782 128a 1.5875 4.64

197 singlet∆E (eV): 7.69Osc. strength : 7.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.7501 105a -1.3714 4.24
92a -9.1398 112a -0.4702 1.01
93a -8.9719 111a -0.5733 11.87
94a -8.7689 109a -0.7132 1.58
94a -8.7689 112a -0.4702 2.02
97a -7.7162 118a 0.5089 8.86
97a -7.7162 119a 0.6690 1.14
98a -7.5226 120a 0.7905 10.32
99a -7.3919 120a 0.7905 14.31
99a -7.3919 121a 0.9448 2.79

198 singlet∆E (eV): 7.70Osc. strength : 4.98E-06

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.9719 109a -0.7132 1.1
93a -8.9719 110a -0.5886 2.99
93a -8.9719 111a -0.5733 10.15
94a -8.7689 112a -0.4702 1.58
100a -7.1248 123a 1.0812 1.81
101a -6.8689 124a 1.1117 3.54
102a -6.8307 126a 1.4552 11.51
102a -6.8307 127a 1.5107 1.88
102a -6.8307 128a 1.5875 6.43
103a -6.7782 125a 1.2885 4.54

199 singlet∆E (eV): 7.71Osc. strength : 7.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.7501 105a -1.3714 4.78
91a -9.7501 106a -1.1877 1.01
93a -8.9719 109a -0.7132 1.37
93a -8.9719 110a -0.5886 2.41
93a -8.9719 111a -0.5733 21.66
94a -8.7689 109a -0.7132 2.1
94a -8.7689 112a -0.4702 2.84
97a -7.7162 118a 0.5089 1.05
99a -7.3919 120a 0.7905 1.64
99a -7.3919 121a 0.9448 1.12

200 singlet∆E (eV): 7.71Osc. strength : 8.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.9719 110a -0.5886 1.06
93a -8.9719 111a -0.5733 10.76
94a -8.7689 109a -0.7132 1.03
94a -8.7689 112a -0.4702 1.16
97a -7.7162 118a 0.5089 1.17
98a -7.5226 119a 0.6690 1.36
99a -7.3919 120a 0.7905 1.57
100a -7.1248 123a 1.0812 1.54
100a -7.1248 126a 1.4552 2.44
101a -6.8689 123a 1.0812 1.2

Final results

Total Energy -2313.63148155 Eh
Final Single Point Energy -2313.54780745
Nuclear Repulsion 2887.58653507 Eh

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