GENERAL INFO

Title: /Principal_dataset/3h 3h-f-cation__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328732
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H14Cl2N6O2S2
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 2

Bond distances

Atom1 Atom2 Distance
S1 C22 1.610308
S2 C20 1.608116
Cl3 C11 1.701097
N4 H27 1.008536
N4 H41 1.007268
N4 C23 1.331361
N5 H40 1.017957
N5 H30 1.011307
N5 C17 1.354491
O6 H29 0.978084
O6 C26 1.308162
O7 C16 1.306425
O7 H28 0.964791
C8 H31 1.098460
C8 C15 1.519452
C8 C25 1.517426
C8 C12 1.520990
C9 C10 1.383859
C9 H32 1.082534
C9 C11 1.390536
C10 H33 1.085658
C10 C12 1.394326
C11 C13 1.390048
C12 C14 1.399204
C13 C14 1.382832
C13 H34 1.082550
C14 Cl35 1.725546
C15 C17 1.398297
C15 C16 1.396282
C16 N18 1.338470
C17 N19 1.342199
N18 C20 1.382605
N18 H39 1.014956
N19 H38 1.013226
N19 C20 1.389361
N21 C22 1.388223
N21 C23 1.345668
N21 H37 1.013017
C22 N24 1.379803
C23 C25 1.413521
N24 H36 1.014060
N24 C26 1.344663
C25 C26 1.388986

Total SCF energy

Value Units
Total Energy -2773.68536740 Eh
Nuclear Repulsion 3231.40028588 Eh
Electronic Energy -6005.08565328 Eh
One Electron Energy -10186.34821236 Eh
Two Electron Energy 4181.26255908 Eh
Potential Energy -5539.26309664 Eh
Kinetic Energy 2765.57772924 Eh
Virial Ratio 2.00293163

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 4.59904 -4.05356 0.54548
y 0.19416 -0.60409 -0.40993
z -10.65755 9.69532 -0.96223
μ [Debye] 2.99832

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 -101.932504 0.00 0 0.0000
1 singlet -101.807823 3.39 27364 365.445 1.35E-04 -2.33E-02 -1.80E-02 2.76E-02 4.03E-02
2 singlet -101.805612 3.45 27849 359.078 2.03E-05 9.70E-03 4.32E-03 -1.13E-02 1.54E-02
3 singlet -101.805388 3.46 27899 358.445 1.83E-05 1.26E-02 -7.51E-03 -1.16E-03 1.48E-02
4 singlet -101.803039 3.52 28414 351.941 1.32E-04 -2.57E-02 -2.91E-02 5.27E-03 3.92E-02
5 singlet -101.799981 3.61 29085 343.819 1.55E-02 -6.57E-02 -4.03E-01 -9.34E-02 4.19E-01
6 singlet -101.794626 3.75 30261 330.465 1.02E-02 -1.57E-01 1.71E-01 -2.40E-01 3.34E-01
7 singlet -101.793155 3.79 30583 326.978 2.34E-04 -3.31E-02 -3.45E-02 1.50E-02 5.01E-02
8 singlet -101.790860 3.85 31087 321.680 4.27E-03 -4.22E-02 1.83E-01 -9.89E-02 2.12E-01
9 singlet -101.786630 3.97 32015 312.352 3.76E-03 -8.25E-02 -5.63E-02 1.69E-01 1.96E-01
10 singlet -101.778441 4.19 33813 295.748 6.45E-03 -1.37E-01 -1.10E-02 -2.09E-01 2.50E-01
11 singlet -101.776553 4.24 34227 292.169 2.41E-05 6.62E-03 -1.24E-02 5.76E-03 1.51E-02
12 singlet -101.773395 4.33 34920 286.370 2.81E-03 9.74E-02 -4.02E-02 1.24E-01 1.62E-01
13 singlet -101.769921 4.42 35683 280.251 1.16E-03 -8.15E-02 1.25E-02 6.27E-02 1.03E-01
14 singlet -101.768065 4.47 36090 277.087 2.63E-03 1.42E-01 -5.87E-02 1.40E-02 1.54E-01
15 singlet -101.766281 4.52 36482 274.113 1.11E-01 -9.60E-01 2.91E-01 -2.17E-02 1.00
16 singlet -101.759885 4.70 37885 263.956 3.77E-03 -4.49E-02 4.58E-02 1.69E-01 1.81E-01
17 singlet -101.758226 4.74 38250 261.444 2.81E-03 -1.24E-01 1.67E-02 9.12E-02 1.55E-01
18 singlet -101.756177 4.80 38699 258.407 1.79E-01 -4.01E-01 2.95E-01 1.13 1.23
19 singlet -101.755080 4.83 38940 256.808 8.51E-04 -5.29E-02 1.28E-02 6.50E-02 8.48E-02
20 singlet -101.750421 4.95 39962 250.237 2.55E-02 -3.49E-01 1.05E-01 2.77E-01 4.58E-01
21 singlet -101.748012 5.02 40491 246.971 2.55E-01 -1.32 5.21E-01 -2.25E-01 1.44
22 singlet -101.744234 5.12 41320 242.015 5.81E-02 6.39E-01 -2.06E-01 -1.09E-01 6.80E-01
23 singlet -101.743460 5.14 41490 241.023 2.57E-01 7.91E-01 -4.02E-01 -1.12 1.42
24 singlet -101.742502 5.17 41700 239.808 1.55E-01 -6.93E-01 3.17E-01 8.03E-01 1.10
25 singlet -101.741682 5.19 41880 238.778 2.62E-01 -1.25 4.34E-01 -5.54E-01 1.43
26 singlet -101.741612 5.19 41896 238.690 1.12E-01 8.29E-01 -3.13E-01 3.09E-01 9.39E-01
27 singlet -101.738027 5.29 42683 234.290 1.21E-03 4.67E-02 -2.68E-02 8.06E-02 9.70E-02
28 singlet -101.737132 5.32 42879 233.217 4.90E-02 5.07E-01 -2.46E-01 -2.40E-01 6.13E-01
29 singlet -101.735390 5.36 43261 231.156 2.07E-01 -3.41E-02 5.39E-02 -1.25 1.25
30 singlet -101.733210 5.42 43740 228.627 1.33E-02 1.08E-01 2.08E-02 2.97E-01 3.17E-01
31 singlet -101.733104 5.43 43763 228.505 8.65E-02 -1.37E-02 9.43E-02 -8.01E-01 8.07E-01
32 singlet -101.732918 5.43 43804 228.293 1.51E-02 2.59E-01 -8.73E-02 -1.96E-01 3.37E-01
33 singlet -101.732066 5.45 43991 227.322 7.97E-03 8.21E-03 -1.58E-01 1.86E-01 2.44E-01
34 singlet -101.731193 5.48 44183 226.336 4.27E-02 4.00E-01 -2.76E-01 -2.85E-01 5.64E-01
35 singlet -101.729844 5.51 44479 224.829 5.55E-02 2.00E-01 2.96E-02 -6.08E-01 6.41E-01
36 singlet -101.728586 5.55 44755 223.443 6.10E-02 2.24E-01 -6.12E-02 6.28E-01 6.70E-01
37 singlet -101.728270 5.56 44824 223.097 8.98E-04 -3.41E-02 7.34E-02 -5.61E-03 8.12E-02
38 singlet -101.726419 5.61 45230 221.094 4.19E-03 -7.92E-02 -1.16E-01 -1.03E-01 1.74E-01
39 singlet -101.725640 5.63 45401 220.261 2.59E-02 3.68E-01 -1.91E-01 1.24E-01 4.33E-01
40 singlet -101.722668 5.71 46054 217.141 1.35E-02 -2.78E-01 9.58E-02 -1.00E-01 3.11E-01
41 singlet -101.721219 5.75 46372 215.652 2.67E-02 -2.02E-01 -3.76E-01 -8.09E-02 4.35E-01
42 singlet -101.720389 5.77 46554 214.808 3.17E-03 -8.93E-02 3.09E-02 1.16E-01 1.49E-01
43 singlet -101.719293 5.80 46794 213.704 3.02E-04 5.23E-03 7.51E-03 -4.52E-02 4.61E-02
44 singlet -101.715260 5.91 47679 209.736 3.15E-02 -3.35E-01 1.77E-01 -2.71E-01 4.66E-01
45 singlet -101.714402 5.93 47868 208.911 6.44E-02 -2.18E-01 5.62E-01 -2.80E-01 6.65E-01
46 singlet -101.713304 5.96 48109 207.865 1.31E-03 6.25E-02 -6.72E-02 -2.41E-02 9.49E-02
47 singlet -101.711105 6.02 48591 205.800 2.04E-02 3.30E-01 -1.58E-01 6.37E-02 3.72E-01
48 singlet -101.710835 6.03 48650 205.550 5.47E-02 4.66E-01 -6.65E-02 3.85E-01 6.08E-01
49 singlet -101.710246 6.05 48780 205.005 3.17E-02 1.08E-01 4.35E-01 -1.11E-01 4.62E-01
50 singlet -101.708411 6.10 49183 203.326 2.99E-02 8.70E-02 -2.70E-02 -4.38E-01 4.47E-01
51 singlet -101.707383 6.13 49408 202.397 3.18E-02 3.65E-01 1.71E-01 -2.22E-01 4.60E-01
52 singlet -101.707022 6.14 49487 202.074 4.82E-02 -5.14E-01 -1.00E-01 -2.15E-01 5.66E-01
53 singlet -101.706621 6.15 49575 201.715 7.48E-02 1.65E-01 6.85E-01 9.75E-03 7.04E-01
54 singlet -101.706415 6.15 49621 201.531 2.76E-02 -3.29E-01 -2.60E-01 -8.56E-02 4.28E-01
55 singlet -101.705299 6.18 49866 200.541 1.10E-02 1.75E-01 -1.03E-01 1.76E-01 2.69E-01
56 singlet -101.704260 6.21 50094 199.628 9.23E-02 -3.11E-01 -3.84E-01 6.02E-01 7.79E-01
57 singlet -101.703788 6.22 50197 199.216 1.76E-02 5.34E-02 3.33E-01 -3.86E-02 3.40E-01
58 singlet -101.701811 6.28 50631 197.509 7.26E-03 -1.14E-01 -1.02E-01 1.53E-01 2.17E-01
59 singlet -101.701424 6.29 50716 197.178 2.43E-02 1.44E-01 2.04E-01 3.08E-01 3.97E-01
60 singlet -101.698933 6.36 51263 195.075 3.91E-03 4.61E-02 5.92E-02 -1.39E-01 1.58E-01
61 singlet -101.697827 6.39 51505 194.157 9.81E-02 3.97E-01 3.80E-01 -5.70E-01 7.92E-01
62 singlet -101.697398 6.40 51600 193.802 3.55E-02 -2.15E-01 -1.43E-01 -4.00E-01 4.76E-01
63 singlet -101.696865 6.41 51717 193.363 1.80E-02 2.80E-01 1.34E-01 1.34E-01 3.39E-01
64 singlet -101.696085 6.43 51888 192.726 2.30E-02 3.17E-01 -2.07E-01 4.98E-02 3.82E-01
65 singlet -101.695570 6.45 52001 192.307 7.20E-02 -3.98E-01 -3.50E-01 -4.17E-01 6.75E-01
66 singlet -101.694623 6.47 52209 191.541 3.58E-01 8.19E-01 6.36E-01 1.08 1.50
67 singlet -101.693840 6.49 52381 190.913 1.02E-01 -6.68E-01 -2.04E-01 -3.96E-01 8.04E-01
68 singlet -101.692422 6.53 52692 189.785 4.15E-03 -7.26E-02 9.98E-02 -1.03E-01 1.61E-01
69 singlet -101.690352 6.59 53146 188.163 3.83E-02 1.93E-01 1.01E-01 4.36E-01 4.87E-01
70 singlet -101.689458 6.61 53342 187.471 3.23E-02 3.35E-02 -3.70E-01 -2.47E-01 4.47E-01
71 singlet -101.689324 6.62 53372 187.367 9.89E-03 -6.69E-02 -1.84E-01 1.49E-01 2.47E-01
72 singlet -101.687601 6.66 53750 186.049 3.88E-02 -1.80E-01 2.43E-01 -3.82E-01 4.87E-01
73 singlet -101.686653 6.69 53958 185.332 2.40E-02 -2.81E-01 2.16E-01 1.44E-01 3.82E-01
74 singlet -101.685069 6.73 54306 184.145 9.32E-03 1.76E-01 1.58E-01 -1.36E-03 2.37E-01
75 singlet -101.684750 6.74 54376 183.908 6.12E-03 6.79E-02 8.17E-02 1.60E-01 1.92E-01
76 singlet -101.683658 6.77 54615 183.101 1.26E-03 -1.27E-02 -6.57E-02 -5.61E-02 8.74E-02
77 singlet -101.683210 6.78 54713 182.772 9.17E-03 -6.11E-02 1.49E-01 -1.70E-01 2.35E-01
78 singlet -101.682988 6.79 54762 182.609 2.64E-03 3.20E-02 -6.45E-02 -1.03E-01 1.26E-01
79 singlet -101.682698 6.80 54826 182.397 8.48E-03 3.03E-02 1.96E-01 1.06E-01 2.25E-01
80 singlet -101.681663 6.83 55053 181.645 1.64E-02 -7.98E-02 -2.80E-01 -1.14E-01 3.13E-01
81 singlet -101.681409 6.83 55109 181.461 6.11E-03 -1.79E-01 -9.79E-03 -6.45E-02 1.91E-01
82 singlet -101.680981 6.84 55203 181.152 3.85E-03 3.55E-02 1.40E-01 -4.56E-02 1.51E-01
83 singlet -101.680405 6.86 55329 180.739 4.35E-03 -1.02E-01 -8.07E-02 -9.43E-02 1.60E-01
84 singlet -101.679793 6.88 55463 180.301 3.09E-03 1.10E-01 -3.08E-02 -7.18E-02 1.35E-01
85 singlet -101.679340 6.89 55563 179.978 7.30E-03 1.06E-02 -5.57E-02 2.00E-01 2.08E-01
86 singlet -101.677311 6.94 56008 178.547 2.27E-02 -3.43E-01 1.21E-01 -3.76E-02 3.65E-01
87 singlet -101.677138 6.95 56046 178.427 8.92E-02 6.84E-01 -1.89E-01 1.37E-01 7.23E-01
88 singlet -101.676520 6.97 56182 177.996 1.15E-02 -2.54E-01 1.16E-02 -5.40E-02 2.60E-01
89 singlet -101.676379 6.97 56213 177.898 4.81E-04 -1.88E-02 -3.92E-02 3.05E-02 5.31E-02
90 singlet -101.675876 6.98 56323 177.549 1.73E-02 2.84E-01 8.51E-03 1.42E-01 3.18E-01
91 singlet -101.675121 7.00 56489 177.028 5.35E-03 -1.56E-01 -5.32E-03 8.10E-02 1.76E-01
92 singlet -101.674034 7.03 56727 176.284 3.80E-02 4.00E-01 -1.41E-01 -2.01E-01 4.70E-01
93 singlet -101.673772 7.04 56785 176.105 2.48E-02 1.59E-01 1.12E-01 -3.25E-01 3.79E-01
94 singlet -101.673226 7.06 56905 175.734 4.27E-02 2.85E-02 9.70E-02 -4.86E-01 4.97E-01
95 singlet -101.672554 7.07 57052 175.280 4.03E-03 -9.04E-02 -7.30E-02 9.89E-02 1.52E-01
96 singlet -101.672149 7.08 57141 175.007 1.93E-02 -3.19E-01 9.18E-02 -2.67E-02 3.33E-01
97 singlet -101.671738 7.10 57231 174.731 1.99E-02 7.53E-02 6.99E-02 -3.22E-01 3.38E-01
98 singlet -101.671261 7.11 57336 174.412 1.90E-02 1.31E-01 -1.66E-01 2.54E-01 3.30E-01
99 singlet -101.670994 7.12 57395 174.234 2.85E-02 1.27E-01 -1.10E-01 -3.67E-01 4.04E-01
100 singlet -101.670424 7.13 57520 173.855 1.80E-02 2.42E-01 -2.55E-02 2.09E-01 3.21E-01
101 singlet -101.669657 7.15 57688 173.348 1.34E-02 1.80E-01 1.15E-01 1.75E-01 2.76E-01
102 singlet -101.669441 7.16 57735 173.206 9.19E-03 -2.20E-01 -3.57E-02 4.83E-02 2.28E-01
103 singlet -101.669097 7.17 57811 172.980 1.30E-02 -3.66E-02 -2.72E-02 -2.68E-01 2.72E-01
104 singlet -101.668029 7.20 58045 172.281 7.55E-03 1.04E-01 1.11E-01 1.39E-01 2.06E-01
105 singlet -101.667322 7.22 58201 171.821 3.93E-02 3.14E-01 -1.84E-02 -3.51E-01 4.72E-01
106 singlet -101.666555 7.24 58369 171.326 1.94E-02 -1.52E-01 -7.70E-02 2.83E-01 3.31E-01
107 singlet -101.666144 7.25 58459 171.061 2.26E-03 9.82E-02 3.00E-02 4.68E-02 1.12E-01
108 singlet -101.664998 7.28 58711 170.329 1.99E-02 -2.51E-01 2.01E-01 -8.85E-02 3.34E-01
109 singlet -101.664368 7.30 58849 169.929 1.85E-02 2.14E-01 -2.12E-01 1.11E-01 3.21E-01
110 singlet -101.663653 7.32 59006 169.476 2.48E-03 -9.67E-02 -8.61E-03 6.63E-02 1.17E-01
111 singlet -101.663532 7.32 59032 169.400 4.84E-03 7.38E-02 -1.46E-01 -7.53E-03 1.64E-01
112 singlet -101.663205 7.33 59104 169.195 2.37E-03 1.14E-01 8.80E-04 6.61E-03 1.14E-01
113 singlet -101.662057 7.36 59356 168.477 2.22E-02 -2.24E-01 2.42E-01 -1.18E-01 3.51E-01
114 singlet -101.661706 7.37 59433 168.258 3.01E-02 3.13E-01 -1.73E-01 1.96E-01 4.08E-01
115 singlet -101.660913 7.39 59607 167.767 5.24E-03 1.69E-01 1.38E-02 -1.80E-03 1.70E-01
116 singlet -101.660870 7.39 59616 167.741 9.10E-03 1.96E-01 -8.77E-02 6.44E-02 2.24E-01
117 singlet -101.660647 7.40 59666 167.603 7.54E-02 1.75E-01 5.52E-02 -6.18E-01 6.45E-01
118 singlet -101.659938 7.42 59821 167.167 4.83E-02 1.76E-01 -2.81E-01 -3.94E-01 5.15E-01
119 singlet -101.659833 7.42 59844 167.102 3.93E-02 -3.09E-01 1.78E-01 -2.97E-01 4.64E-01
120 singlet -101.658799 7.45 60071 166.471 1.32E-01 -2.18E-01 7.24E-01 3.95E-01 8.53E-01
121 singlet -101.658692 7.45 60095 166.406 9.97E-03 2.11E-02 -2.15E-01 8.85E-02 2.33E-01
122 singlet -101.658385 7.46 60162 166.220 1.50E-02 5.82E-02 -2.06E-01 -1.89E-01 2.86E-01
123 singlet -101.658127 7.47 60219 166.064 2.75E-02 1.02E-01 -2.52E-01 -2.75E-01 3.88E-01
124 singlet -101.657964 7.47 60254 165.965 2.17E-02 -1.04E-01 2.57E-01 2.03E-01 3.44E-01
125 singlet -101.657042 7.50 60457 165.409 2.61E-02 7.15E-02 -2.01E-01 3.11E-01 3.77E-01
126 singlet -101.656540 7.51 60567 165.109 3.87E-02 4.31E-01 -1.57E-01 6.59E-03 4.59E-01
127 singlet -101.655467 7.54 60802 164.469 2.49E-03 9.93E-03 -1.00E-01 -5.77E-02 1.16E-01
128 singlet -101.655401 7.54 60817 164.430 7.44E-03 1.35E-01 1.34E-01 -6.26E-02 2.00E-01
129 singlet -101.655155 7.55 60871 164.284 3.06E-02 7.01E-02 -3.21E-01 -2.40E-01 4.07E-01
130 singlet -101.654384 7.57 61040 163.828 6.41E-03 4.40E-02 -1.54E-01 -9.29E-02 1.86E-01
131 singlet -101.653677 7.59 61195 163.413 5.40E-03 1.61E-01 -4.98E-02 -2.41E-02 1.70E-01
132 singlet -101.653513 7.59 61231 163.317 9.60E-02 1.24E-01 6.20E-01 -3.40E-01 7.18E-01
133 singlet -101.653075 7.60 61327 163.061 5.10E-03 5.96E-02 -5.53E-02 1.44E-01 1.65E-01
134 singlet -101.652845 7.61 61378 162.927 1.81E-02 4.83E-02 2.84E-01 1.18E-01 3.12E-01
135 singlet -101.652232 7.63 61512 162.570 4.23E-02 -4.02E-01 -1.72E-01 1.86E-01 4.76E-01
136 singlet -101.651641 7.64 61642 162.228 6.31E-02 -4.59E-01 -3.45E-01 8.37E-02 5.80E-01
137 singlet -101.651353 7.65 61705 162.062 4.41E-03 -7.89E-02 1.21E-01 -5.08E-02 1.53E-01
138 singlet -101.651184 7.66 61742 161.965 5.87E-02 3.11E-01 4.39E-01 -1.52E-01 5.59E-01
139 singlet -101.650573 7.67 61876 161.614 5.35E-02 1.18E-01 5.16E-01 -6.76E-02 5.33E-01
140 singlet -101.649338 7.71 62148 160.909 2.94E-02 -2.18E-01 -3.23E-01 5.90E-02 3.94E-01
141 singlet -101.648859 7.72 62253 160.637 5.42E-02 3.73E-01 7.45E-02 -3.76E-01 5.35E-01
142 singlet -101.647651 7.75 62518 159.956 5.19E-02 -4.19E-01 -2.08E-01 -2.31E-01 5.22E-01
143 singlet -101.647192 7.76 62619 159.699 4.16E-03 -3.41E-02 -1.42E-01 -1.74E-02 1.47E-01
144 singlet -101.647061 7.77 62647 159.626 4.57E-03 -1.80E-02 -1.49E-01 3.74E-02 1.54E-01
145 singlet -101.646750 7.78 62716 159.452 1.43E-02 -1.72E-01 -1.11E-01 1.81E-01 2.74E-01
146 singlet -101.646332 7.79 62807 159.219 1.17E-02 2.16E-01 -5.75E-02 1.06E-01 2.47E-01
147 singlet -101.646130 7.79 62852 159.106 9.49E-03 7.98E-02 -2.58E-02 -2.06E-01 2.23E-01
148 singlet -101.645595 7.81 62969 158.810 3.45E-02 -2.99E-01 2.55E-02 -3.00E-01 4.24E-01
149 singlet -101.645039 7.82 63091 158.503 1.35E-02 -2.11E-01 1.41E-01 -7.49E-02 2.65E-01
150 singlet -101.644466 7.84 63217 158.188 6.22E-03 3.18E-02 3.34E-02 1.74E-01 1.80E-01
151 singlet -101.644081 7.85 63301 157.976 3.91E-03 -6.15E-02 1.18E-01 5.05E-02 1.42E-01
152 singlet -101.643586 7.86 63410 157.705 1.39E-02 2.43E-01 -3.53E-02 1.08E-01 2.68E-01
153 singlet -101.643507 7.86 63427 157.663 3.45E-02 -3.44E-01 1.89E-01 -1.58E-01 4.23E-01
154 singlet -101.643244 7.87 63485 157.519 6.83E-03 2.45E-02 4.45E-02 1.81E-01 1.88E-01
155 singlet -101.642823 7.88 63577 157.290 9.45E-03 1.60E-01 2.34E-02 -1.50E-01 2.21E-01
156 singlet -101.642412 7.89 63668 157.067 1.62E-02 -1.44E-01 -2.50E-01 1.56E-02 2.90E-01
157 singlet -101.641979 7.91 63763 156.834 3.92E-02 1.80E-01 -9.96E-03 -4.12E-01 4.50E-01
158 singlet -101.641903 7.91 63779 156.792 7.79E-03 1.28E-01 1.53E-01 -1.61E-02 2.00E-01
159 singlet -101.641505 7.92 63867 156.578 3.14E-03 -2.28E-02 -1.23E-01 2.14E-02 1.27E-01
160 singlet -101.640855 7.94 64009 156.229 1.64E-02 2.43E-02 -1.95E-02 2.89E-01 2.90E-01
161 singlet -101.640632 7.94 64058 156.110 6.06E-03 -1.05E-01 -1.02E-02 -1.40E-01 1.76E-01
162 singlet -101.640324 7.95 64126 155.945 9.71E-04 -4.04E-02 5.59E-02 1.46E-02 7.06E-02
163 singlet -101.639812 7.96 64238 155.672 3.57E-03 5.85E-02 7.74E-02 9.43E-02 1.35E-01
164 singlet -101.639001 7.99 64416 155.242 5.96E-03 -7.15E-02 -1.09E-01 -1.15E-01 1.74E-01
165 singlet -101.638816 7.99 64457 155.144 4.02E-02 -1.20E-02 2.13E-01 -3.99E-01 4.53E-01
166 singlet -101.638251 8.01 64581 154.847 6.89E-03 -1.05E-01 1.12E-01 1.06E-01 1.87E-01
167 singlet -101.637508 8.03 64744 154.456 2.13E-02 -6.98E-02 2.91E-01 1.35E-01 3.29E-01
168 singlet -101.637032 8.04 64848 154.207 7.10E-03 7.53E-02 1.68E-02 -1.73E-01 1.89E-01
169 singlet -101.636597 8.05 64944 153.981 7.23E-03 -1.80E-01 -2.64E-02 5.85E-02 1.91E-01
170 singlet -101.635813 8.07 65116 153.574 1.04E-02 -1.75E-01 -8.36E-02 -1.21E-01 2.29E-01
171 singlet -101.635547 8.08 65174 153.436 3.45E-02 4.44E-02 3.70E-01 -1.88E-01 4.17E-01
172 singlet -101.635445 8.08 65197 153.384 1.75E-02 2.04E-01 2.01E-01 -7.86E-02 2.97E-01
173 singlet -101.635277 8.09 65234 153.297 9.70E-03 1.86E-02 -2.19E-01 1.87E-02 2.21E-01
174 singlet -101.634469 8.11 65411 152.881 1.25E-02 -5.96E-02 -2.42E-01 2.71E-02 2.51E-01
175 singlet -101.633786 8.13 65561 152.532 1.51E-02 -2.35E-01 7.11E-02 -1.25E-01 2.76E-01
176 singlet -101.633490 8.14 65626 152.381 3.22E-02 -3.01E-01 2.33E-01 1.27E-01 4.02E-01
177 singlet -101.633100 8.15 65711 152.183 1.76E-02 -1.75E-01 1.92E-01 -1.43E-01 2.97E-01
178 singlet -101.632991 8.15 65735 152.127 2.04E-02 1.19E-01 2.49E-01 -1.61E-01 3.20E-01
179 singlet -101.632593 8.16 65823 151.925 1.05E-02 1.08E-01 3.93E-02 1.98E-01 2.29E-01
180 singlet -101.632072 8.18 65937 151.662 1.18E-02 -1.51E-01 -3.12E-02 1.87E-01 2.43E-01
181 singlet -101.631690 8.19 66021 151.469 6.21E-03 -4.72E-02 9.28E-03 -1.69E-01 1.76E-01
182 singlet -101.631433 8.19 66077 151.340 9.82E-03 -2.54E-03 -9.76E-02 1.98E-01 2.21E-01
183 singlet -101.631069 8.20 66157 151.157 1.94E-02 2.75E-03 -1.47E-01 -2.74E-01 3.11E-01
184 singlet -101.630646 8.21 66250 150.945 1.52E-02 -5.58E-02 -2.64E-01 -5.15E-02 2.75E-01
185 singlet -101.630605 8.21 66259 150.925 1.85E-02 2.38E-02 -2.34E-01 -1.92E-01 3.03E-01
186 singlet -101.630087 8.23 66373 150.666 1.40E-02 1.20E-01 7.18E-02 -2.23E-01 2.64E-01
187 singlet -101.629690 8.24 66460 150.469 5.61E-03 9.28E-02 2.57E-02 -1.36E-01 1.66E-01
188 singlet -101.629546 8.24 66491 150.397 1.69E-03 6.14E-02 -4.66E-02 -4.92E-02 9.15E-02
189 singlet -101.629358 8.25 66533 150.304 1.89E-02 1.04E-01 -1.76E-01 2.27E-01 3.06E-01
190 singlet -101.628720 8.27 66673 149.988 8.40E-04 -1.18E-02 2.85E-02 -5.65E-02 6.44E-02
191 singlet -101.628377 8.28 66748 149.819 4.23E-03 -7.49E-02 -1.14E-01 -4.62E-02 1.44E-01
192 singlet -101.628038 8.28 66822 149.652 9.07E-03 -1.90E-01 8.60E-02 -3.21E-02 2.11E-01
193 singlet -101.627968 8.29 66838 149.618 7.34E-03 1.56E-01 -9.49E-02 5.15E-02 1.90E-01
194 singlet -101.627738 8.29 66888 149.505 1.01E-02 -2.10E-01 -1.95E-02 -7.10E-02 2.23E-01
195 singlet -101.627278 8.31 66989 149.279 1.32E-02 1.40E-01 1.90E-01 -9.27E-02 2.54E-01
196 singlet -101.625875 8.34 67297 148.597 1.39E-02 -1.96E-01 -2.13E-02 -1.70E-01 2.61E-01
197 singlet -101.625613 8.35 67355 148.470 1.28E-02 7.66E-03 1.10E-01 -2.24E-01 2.50E-01
198 singlet -101.625385 8.36 67405 148.359 2.99E-02 2.62E-01 1.43E-01 2.38E-01 3.82E-01
199 singlet -101.625113 8.36 67464 148.228 1.75E-02 -9.34E-02 2.63E-01 -8.63E-02 2.92E-01
200 singlet -101.625028 8.37 67483 148.187 3.76E-03 -2.53E-02 9.98E-02 -8.81E-02 1.35E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.39Osc. strength : 1.35E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -12.9857 113a -8.5825 17.74
110a -12.9857 115a -7.9204 1.6
111a -12.9743 113a -8.5825 72.42
111a -12.9743 115a -7.9204 6.03

2 singlet∆E (eV): 3.45Osc. strength : 2.03E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -12.9857 113a -8.5825 1.16
110a -12.9857 114a -8.2319 1.13
110a -12.9857 115a -7.9204 16.12
110a -12.9857 116a -7.6878 1.4
111a -12.9743 113a -8.5825 5.92
111a -12.9743 114a -8.2319 4.47
111a -12.9743 115a -7.9204 61.46
111a -12.9743 116a -7.6878 5.3

3 singlet∆E (eV): 3.46Osc. strength : 1.83E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
112a -12.8099 114a -8.2319 4.11
112a -12.8099 115a -7.9204 18.26
112a -12.8099 116a -7.6878 73.69
112a -12.8099 117a -7.1300 1.84

4 singlet∆E (eV): 3.52Osc. strength : 1.32E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
112a -12.8099 113a -8.5825 35.89
112a -12.8099 114a -8.2319 59.14
112a -12.8099 116a -7.6878 4.7

5 singlet∆E (eV): 3.61Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -13.3322 113a -8.5825 24.96
108a -13.3322 114a -8.2319 1.12
109a -13.1983 113a -8.5825 3.02
110a -12.9857 113a -8.5825 54.74
111a -12.9743 113a -8.5825 12.95

6 singlet∆E (eV): 3.75Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -13.3322 113a -8.5825 23.56
109a -13.1983 113a -8.5825 14.55
109a -13.1983 114a -8.2319 15.18
110a -12.9857 113a -8.5825 8.14
110a -12.9857 114a -8.2319 26.58
111a -12.9743 113a -8.5825 2.15
111a -12.9743 114a -8.2319 7.63

7 singlet∆E (eV): 3.79Osc. strength : 2.34E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
112a -12.8099 113a -8.5825 63.07
112a -12.8099 114a -8.2319 35.49

8 singlet∆E (eV): 3.85Osc. strength : 4.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -13.3322 113a -8.5825 47.22
108a -13.3322 114a -8.2319 1.4
109a -13.1983 113a -8.5825 16.66
109a -13.1983 114a -8.2319 6.47
110a -12.9857 113a -8.5825 12.04
110a -12.9857 114a -8.2319 8.56
111a -12.9743 113a -8.5825 2.87
111a -12.9743 114a -8.2319 2.47

9 singlet∆E (eV): 3.97Osc. strength : 3.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -13.1983 113a -8.5825 63.43
109a -13.1983 114a -8.2319 5.48
110a -12.9857 113a -8.5825 4.02
110a -12.9857 114a -8.2319 18.59
111a -12.9743 113a -8.5825 1.06
111a -12.9743 114a -8.2319 5.43

10 singlet∆E (eV): 4.19Osc. strength : 6.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -13.1983 114a -8.2319 69.11
110a -12.9857 114a -8.2319 20.42
111a -12.9743 114a -8.2319 7.76

11 singlet∆E (eV): 4.24Osc. strength : 2.41E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -12.9857 114a -8.2319 22.41
111a -12.9743 113a -8.5825 2.02
111a -12.9743 114a -8.2319 70.76
111a -12.9743 115a -7.9204 3.13

12 singlet∆E (eV): 4.33Osc. strength : 2.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -13.6916 113a -8.5825 97.77

13 singlet∆E (eV): 4.42Osc. strength : 1.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -13.3322 113a -8.5825 1.79
108a -13.3322 114a -8.2319 93.83

14 singlet∆E (eV): 4.47Osc. strength : 2.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
112a -12.8099 115a -7.9204 80.38
112a -12.8099 116a -7.6878 17.44

15 singlet∆E (eV): 4.52Osc. strength : 1.11E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -13.3322 115a -7.9204 5.05
110a -12.9857 115a -7.9204 69.76
111a -12.9743 115a -7.9204 18.27

16 singlet∆E (eV): 4.70Osc. strength : 3.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -13.6916 114a -8.2319 3.94
108a -13.3322 115a -7.9204 1.42
109a -13.1983 115a -7.9204 80.74
110a -12.9857 115a -7.9204 1.03
110a -12.9857 116a -7.6878 6.18
111a -12.9743 116a -7.6878 1.99

17 singlet∆E (eV): 4.74Osc. strength : 2.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -13.6916 114a -8.2319 86.93
109a -13.1983 115a -7.9204 2.72
109a -13.1983 116a -7.6878 1.08
110a -12.9857 116a -7.6878 4.3
111a -12.9743 116a -7.6878 1.55

18 singlet∆E (eV): 4.80Osc. strength : 1.79E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -13.6916 114a -8.2319 6.03
108a -13.3322 115a -7.9204 2.39
109a -13.1983 115a -7.9204 4.09
109a -13.1983 116a -7.6878 18.88
110a -12.9857 116a -7.6878 42.45
111a -12.9743 116a -7.6878 19.19

19 singlet∆E (eV): 4.83Osc. strength : 8.51E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -12.9857 115a -7.9204 1.99
110a -12.9857 116a -7.6878 25.38
111a -12.9743 115a -7.9204 5.83
111a -12.9743 116a -7.6878 66.06

20 singlet∆E (eV): 4.95Osc. strength : 2.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -13.6916 114a -8.2319 1.38
107a -13.6916 115a -7.9204 2.56
107a -13.6916 116a -7.6878 6.3
107a -13.6916 117a -7.1300 16.74
108a -13.3322 115a -7.9204 4.32
108a -13.3322 116a -7.6878 3.71
108a -13.3322 118a -7.0441 3.38
109a -13.1983 115a -7.9204 2.29
109a -13.1983 117a -7.1300 1.36
109a -13.1983 118a -7.0441 12.89

21 singlet∆E (eV): 5.02Osc. strength : 2.55E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -13.6916 115a -7.9204 7.14
107a -13.6916 117a -7.1300 1.11
108a -13.3322 115a -7.9204 32.09
108a -13.3322 116a -7.6878 35.85
109a -13.1983 115a -7.9204 1.15
109a -13.1983 116a -7.6878 13.74
110a -12.9857 115a -7.9204 1.46
110a -12.9857 118a -7.0441 1.69

22 singlet∆E (eV): 5.12Osc. strength : 5.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -13.6916 115a -7.9204 65.38
107a -13.6916 117a -7.1300 1.46
108a -13.3322 116a -7.6878 23.05
109a -13.1983 117a -7.1300 1.15
110a -12.9857 117a -7.1300 1.25
110a -12.9857 118a -7.0441 1.56

23 singlet∆E (eV): 5.14Osc. strength : 2.57E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -13.6916 115a -7.9204 3.55
108a -13.3322 116a -7.6878 7.34
109a -13.1983 115a -7.9204 1.08
109a -13.1983 116a -7.6878 22.14
109a -13.1983 117a -7.1300 1.52
110a -12.9857 116a -7.6878 2.63
110a -12.9857 117a -7.1300 13.98
111a -12.9743 117a -7.1300 3.45
112a -12.8099 117a -7.1300 36.97
112a -12.8099 119a -6.6556 1.3

24 singlet∆E (eV): 5.17Osc. strength : 1.55E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -13.6916 115a -7.9204 1.16
108a -13.3322 116a -7.6878 5.05
109a -13.1983 116a -7.6878 11.03
109a -13.1983 117a -7.1300 1.59
110a -12.9857 116a -7.6878 1.58
110a -12.9857 117a -7.1300 12.13
111a -12.9743 117a -7.1300 2.58
112a -12.8099 116a -7.6878 1.05
112a -12.8099 117a -7.1300 59.14

25 singlet∆E (eV): 5.19Osc. strength : 2.62E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -14.3067 113a -8.5825 31.2
107a -13.6916 115a -7.9204 12.24
108a -13.3322 115a -7.9204 15.36
108a -13.3322 116a -7.6878 11.69
108a -13.3322 117a -7.1300 1.12
110a -12.9857 117a -7.1300 9.07
111a -12.9743 117a -7.1300 12.55

26 singlet∆E (eV): 5.19Osc. strength : 1.12E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -14.3067 113a -8.5825 66.53
107a -13.6916 115a -7.9204 5.73
108a -13.3322 115a -7.9204 7.6
108a -13.3322 116a -7.6878 6.11
110a -12.9857 117a -7.1300 3.42
111a -12.9743 117a -7.1300 5.74

27 singlet∆E (eV): 5.29Osc. strength : 1.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -12.9857 117a -7.1300 1.81
112a -12.8099 118a -7.0441 95.92

28 singlet∆E (eV): 5.32Osc. strength : 4.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -13.1983 116a -7.6878 2.77
110a -12.9857 117a -7.1300 38.98
111a -12.9743 117a -7.1300 49.97
112a -12.8099 118a -7.0441 1.71

29 singlet∆E (eV): 5.36Osc. strength : 2.07E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -13.6916 116a -7.6878 16.49
108a -13.3322 115a -7.9204 8.03
109a -13.1983 115a -7.9204 1.68
109a -13.1983 116a -7.6878 11.35
109a -13.1983 117a -7.1300 17.29
110a -12.9857 116a -7.6878 4.26
110a -12.9857 117a -7.1300 2.82
110a -12.9857 118a -7.0441 1.24
110a -12.9857 119a -6.6556 5.33
111a -12.9743 117a -7.1300 13.2

30 singlet∆E (eV): 5.42Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -14.7992 113a -8.5825 1.44
109a -13.1983 117a -7.1300 1.43
110a -12.9857 118a -7.0441 14.52
111a -12.9743 118a -7.0441 77.22
111a -12.9743 119a -6.6556 1.02

31 singlet∆E (eV): 5.43Osc. strength : 8.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -14.7992 113a -8.5825 24.5
107a -13.6916 116a -7.6878 16.67
108a -13.3322 115a -7.9204 1.18
109a -13.1983 116a -7.6878 2.66
109a -13.1983 117a -7.1300 6.28
109a -13.1983 118a -7.0441 17.04
110a -12.9857 118a -7.0441 19.86
111a -12.9743 118a -7.0441 2.57
112a -12.8099 119a -6.6556 2.28

32 singlet∆E (eV): 5.43Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -14.7992 113a -8.5825 68.18
107a -13.6916 116a -7.6878 5.07
108a -13.3322 117a -7.1300 1.39
109a -13.1983 117a -7.1300 2.82
109a -13.1983 118a -7.0441 6.73
110a -12.9857 118a -7.0441 10.84

33 singlet∆E (eV): 5.45Osc. strength : 7.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -13.6916 116a -7.6878 48.66
107a -13.6916 117a -7.1300 5.14
107a -13.6916 118a -7.0441 1.84
108a -13.3322 115a -7.9204 1.9
108a -13.3322 118a -7.0441 2.43
109a -13.1983 116a -7.6878 1.35
109a -13.1983 117a -7.1300 2.74
109a -13.1983 118a -7.0441 16.75
110a -12.9857 118a -7.0441 5.92
110a -12.9857 119a -6.6556 4.8

34 singlet∆E (eV): 5.48Osc. strength : 4.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -13.6916 118a -7.0441 1.34
108a -13.3322 115a -7.9204 3.03
108a -13.3322 116a -7.6878 1.98
108a -13.3322 117a -7.1300 22.43
108a -13.3322 118a -7.0441 2.02
109a -13.1983 117a -7.1300 36.28
109a -13.1983 118a -7.0441 15.13
110a -12.9857 117a -7.1300 1.47
110a -12.9857 119a -6.6556 3.88
111a -12.9743 117a -7.1300 1.96

35 singlet∆E (eV): 5.51Osc. strength : 5.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -13.1983 116a -7.6878 1.44
109a -13.1983 117a -7.1300 1.76
110a -12.9857 119a -6.6556 3.24
112a -12.8099 119a -6.6556 84.54
112a -12.8099 121a -5.8330 2.25

36 singlet∆E (eV): 5.55Osc. strength : 6.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -13.6916 116a -7.6878 1.58
107a -13.6916 118a -7.0441 1.95
108a -13.3322 117a -7.1300 47.02
108a -13.3322 118a -7.0441 2.23
109a -13.1983 117a -7.1300 9.26
109a -13.1983 118a -7.0441 2.34
110a -12.9857 119a -6.6556 20.63
111a -12.9743 119a -6.6556 7.93

37 singlet∆E (eV): 5.56Osc. strength : 8.98E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -14.3067 114a -8.2319 94.79
106a -14.3067 117a -7.1300 2.37

38 singlet∆E (eV): 5.61Osc. strength : 4.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -13.6916 118a -7.0441 7.89
108a -13.3322 115a -7.9204 2.49
108a -13.3322 117a -7.1300 14.66
109a -13.1983 116a -7.6878 2.69
109a -13.1983 117a -7.1300 3.82
109a -13.1983 119a -6.6556 3.47
110a -12.9857 116a -7.6878 1.21
110a -12.9857 117a -7.1300 6.53
110a -12.9857 119a -6.6556 28.27
111a -12.9743 117a -7.1300 2.67

39 singlet∆E (eV): 5.63Osc. strength : 2.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -13.3322 115a -7.9204 1.2
108a -13.3322 117a -7.1300 2.72
108a -13.3322 118a -7.0441 76.5
109a -13.1983 117a -7.1300 1.17
109a -13.1983 118a -7.0441 9.05
110a -12.9857 118a -7.0441 1.42

40 singlet∆E (eV): 5.71Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -15.0558 113a -8.5825 9.61
110a -12.9857 119a -6.6556 19.19
110a -12.9857 120a -6.1112 1.32
111a -12.9743 118a -7.0441 1.56
111a -12.9743 119a -6.6556 58.76
111a -12.9743 120a -6.1112 3.94
111a -12.9743 121a -5.8330 1.19

41 singlet∆E (eV): 5.75Osc. strength : 2.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -16.2860 115a -7.9204 1.07
102a -15.5176 113a -8.5825 5.36
103a -15.3668 113a -8.5825 3.12
104a -15.0558 113a -8.5825 67.84
105a -14.7992 114a -8.2319 4.84
110a -12.9857 119a -6.6556 4.44
111a -12.9743 119a -6.6556 5.6

42 singlet∆E (eV): 5.77Osc. strength : 3.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -14.3067 117a -7.1300 1.28
107a -13.6916 117a -7.1300 2.31
107a -13.6916 118a -7.0441 1.69
109a -13.1983 117a -7.1300 1.25
109a -13.1983 119a -6.6556 82.04
110a -12.9857 119a -6.6556 1.45

43 singlet∆E (eV): 5.80Osc. strength : 3.02E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -14.3067 114a -8.2319 1.93
106a -14.3067 115a -7.9204 36.95
106a -14.3067 116a -7.6878 17.62
106a -14.3067 117a -7.1300 35.61
106a -14.3067 118a -7.0441 2.26
109a -13.1983 119a -6.6556 2.79

44 singlet∆E (eV): 5.91Osc. strength : 3.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -15.5176 113a -8.5825 2.28
105a -14.7992 114a -8.2319 2.94
107a -13.6916 117a -7.1300 3.21
107a -13.6916 119a -6.6556 1.25
108a -13.3322 117a -7.1300 1.23
108a -13.3322 119a -6.6556 78.25
110a -12.9857 120a -6.1112 1.68

45 singlet∆E (eV): 5.93Osc. strength : 6.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -16.0374 116a -7.6878 2.77
102a -15.5176 113a -8.5825 9.84
103a -15.3668 113a -8.5825 5
104a -15.0558 114a -8.2319 14.94
105a -14.7992 114a -8.2319 48.69
105a -14.7992 116a -7.6878 1.88
106a -14.3067 115a -7.9204 2.49
108a -13.3322 119a -6.6556 4.9

46 singlet∆E (eV): 5.96Osc. strength : 1.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -14.7992 114a -8.2319 1.77
106a -14.3067 115a -7.9204 48.6
106a -14.3067 116a -7.6878 17.11
106a -14.3067 117a -7.1300 19.59
106a -14.3067 118a -7.0441 6.31

47 singlet∆E (eV): 6.02Osc. strength : 2.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -15.5176 113a -8.5825 9.25
103a -15.3668 113a -8.5825 72.64
107a -13.6916 117a -7.1300 1.82
110a -12.9857 120a -6.1112 3.08
111a -12.9743 120a -6.1112 5.07

48 singlet∆E (eV): 6.03Osc. strength : 5.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -15.5176 113a -8.5825 7.33
103a -15.3668 113a -8.5825 5.36
104a -15.0558 115a -7.9204 1.36
105a -14.7992 114a -8.2319 1.56
108a -13.3322 115a -7.9204 1.13
108a -13.3322 119a -6.6556 1.68
110a -12.9857 119a -6.6556 1.29
110a -12.9857 120a -6.1112 9.3
111a -12.9743 119a -6.6556 3.07
111a -12.9743 120a -6.1112 54.26

49 singlet∆E (eV): 6.05Osc. strength : 3.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -16.0374 116a -7.6878 2.83
102a -15.5176 113a -8.5825 5.63
104a -15.0558 113a -8.5825 1.34
104a -15.0558 114a -8.2319 57.8
104a -15.0558 115a -7.9204 1.05
105a -14.7992 114a -8.2319 13.46
105a -14.7992 116a -7.6878 1.99
111a -12.9743 120a -6.1112 5
112a -12.8099 121a -5.8330 1.78

50 singlet∆E (eV): 6.10Osc. strength : 2.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -15.5176 113a -8.5825 24.28
104a -15.0558 114a -8.2319 8.96
107a -13.6916 117a -7.1300 10.71
107a -13.6916 119a -6.6556 1.53
108a -13.3322 118a -7.0441 1.96
108a -13.3322 120a -6.1112 4.32
109a -13.1983 118a -7.0441 1.81
109a -13.1983 119a -6.6556 1.21
109a -13.1983 120a -6.1112 2.84
110a -12.9857 120a -6.1112 21.93

51 singlet∆E (eV): 6.13Osc. strength : 3.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -15.5176 113a -8.5825 2.55
103a -15.3668 118a -7.0441 1.76
107a -13.6916 117a -7.1300 22.05
107a -13.6916 119a -6.6556 14.6
108a -13.3322 118a -7.0441 1.06
108a -13.3322 119a -6.6556 5.58
108a -13.3322 120a -6.1112 4.25
109a -13.1983 118a -7.0441 3.01
109a -13.1983 120a -6.1112 1.6
110a -12.9857 118a -7.0441 1.54

52 singlet∆E (eV): 6.14Osc. strength : 4.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -15.5176 113a -8.5825 8.04
103a -15.3668 113a -8.5825 1.47
104a -15.0558 113a -8.5825 1.31
104a -15.0558 114a -8.2319 4.72
105a -14.7992 115a -7.9204 9.99
105a -14.7992 116a -7.6878 2.08
106a -14.3067 118a -7.0441 12.91
107a -13.6916 117a -7.1300 2.31
107a -13.6916 119a -6.6556 7.13
108a -13.3322 120a -6.1112 1.19

53 singlet∆E (eV): 6.15Osc. strength : 7.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -16.2860 115a -7.9204 1.19
102a -15.5176 113a -8.5825 12.37
103a -15.3668 113a -8.5825 2.03
104a -15.0558 113a -8.5825 2.45
104a -15.0558 114a -8.2319 1.07
105a -14.7992 114a -8.2319 3.13
106a -14.3067 118a -7.0441 7.2
107a -13.6916 119a -6.6556 5.45
108a -13.3322 120a -6.1112 3.14
110a -12.9857 120a -6.1112 6.93

54 singlet∆E (eV): 6.15Osc. strength : 2.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -15.5176 113a -8.5825 3.92
103a -15.3668 113a -8.5825 1.6
104a -15.0558 113a -8.5825 1.36
104a -15.0558 114a -8.2319 2.27
105a -14.7992 115a -7.9204 1.57
106a -14.3067 115a -7.9204 5.45
106a -14.3067 116a -7.6878 1.96
106a -14.3067 118a -7.0441 59.01
107a -13.6916 117a -7.1300 1.8
107a -13.6916 119a -6.6556 10.09

55 singlet∆E (eV): 6.18Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -14.7992 115a -7.9204 68.52
106a -14.3067 115a -7.9204 2.24
106a -14.3067 116a -7.6878 1.21
106a -14.3067 118a -7.0441 6.09
107a -13.6916 119a -6.6556 1.41
112a -12.8099 120a -6.1112 10.15
112a -12.8099 121a -5.8330 1.91

56 singlet∆E (eV): 6.21Osc. strength : 9.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -15.5176 113a -8.5825 2.45
103a -15.3668 113a -8.5825 2.08
103a -15.3668 118a -7.0441 3.15
104a -15.0558 113a -8.5825 1.38
104a -15.0558 114a -8.2319 1.16
104a -15.0558 115a -7.9204 1.79
105a -14.7992 115a -7.9204 1.97
105a -14.7992 116a -7.6878 1.19
107a -13.6916 117a -7.1300 6.38
107a -13.6916 118a -7.0441 13.01

57 singlet∆E (eV): 6.22Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -14.7992 115a -7.9204 8.36
106a -14.3067 116a -7.6878 1.64
107a -13.6916 117a -7.1300 2.1
107a -13.6916 118a -7.0441 3.26
107a -13.6916 119a -6.6556 8.31
110a -12.9857 121a -5.8330 1.17
112a -12.8099 120a -6.1112 58.88

58 singlet∆E (eV): 6.28Osc. strength : 7.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -14.7992 116a -7.6878 2.61
106a -14.3067 115a -7.9204 1.24
106a -14.3067 116a -7.6878 53.37
106a -14.3067 117a -7.1300 31.35
106a -14.3067 118a -7.0441 2.13
110a -12.9857 121a -5.8330 1.61
112a -12.8099 120a -6.1112 1.67

59 singlet∆E (eV): 6.29Osc. strength : 2.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -14.3067 116a -7.6878 1.23
108a -13.3322 119a -6.6556 1.32
108a -13.3322 120a -6.1112 21.15
109a -13.1983 123a -5.4750 5.9
110a -12.9857 120a -6.1112 1.35
110a -12.9857 121a -5.8330 40.4
110a -12.9857 122a -5.5947 2.36
110a -12.9857 123a -5.4750 1.05
111a -12.9743 121a -5.8330 11.21

60 singlet∆E (eV): 6.36Osc. strength : 3.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -14.7992 116a -7.6878 2.31
107a -13.6916 118a -7.0441 1.5
108a -13.3322 120a -6.1112 32.39
109a -13.1983 120a -6.1112 3.14
109a -13.1983 121a -5.8330 16.88
109a -13.1983 123a -5.4750 1.3
110a -12.9857 120a -6.1112 4.7
110a -12.9857 121a -5.8330 10.04
110a -12.9857 123a -5.4750 8.87
111a -12.9743 120a -6.1112 1.44

61 singlet∆E (eV): 6.39Osc. strength : 9.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -15.3668 114a -8.2319 1.53
104a -15.0558 115a -7.9204 14.62
105a -14.7992 114a -8.2319 3.63
105a -14.7992 116a -7.6878 51.69
105a -14.7992 117a -7.1300 1.02
106a -14.3067 116a -7.6878 2.54
106a -14.3067 117a -7.1300 1.77
108a -13.3322 120a -6.1112 2.91
110a -12.9857 120a -6.1112 2.06
110a -12.9857 121a -5.8330 2.45

62 singlet∆E (eV): 6.40Osc. strength : 3.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -15.3668 114a -8.2319 77.47
104a -15.0558 115a -7.9204 1.14
107a -13.6916 118a -7.0441 4.96
107a -13.6916 119a -6.6556 1.42
108a -13.3322 120a -6.1112 1.72
109a -13.1983 120a -6.1112 3.88
110a -12.9857 120a -6.1112 1.86

63 singlet∆E (eV): 6.41Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -15.3668 114a -8.2319 6.39
104a -15.0558 115a -7.9204 6.78
107a -13.6916 118a -7.0441 1.13
108a -13.3322 120a -6.1112 6.34
108a -13.3322 121a -5.8330 1.13
108a -13.3322 123a -5.4750 1.37
109a -13.1983 120a -6.1112 31.55
109a -13.1983 121a -5.8330 14.69
109a -13.1983 122a -5.5947 4.08
110a -12.9857 120a -6.1112 6.72

64 singlet∆E (eV): 6.43Osc. strength : 2.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -15.3668 114a -8.2319 3.78
104a -15.0558 115a -7.9204 57.88
105a -14.7992 116a -7.6878 20.17
107a -13.6916 118a -7.0441 1.45
109a -13.1983 120a -6.1112 1.03
112a -12.8099 122a -5.5947 2.58

65 singlet∆E (eV): 6.45Osc. strength : 7.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -15.3668 114a -8.2319 4.77
107a -13.6916 118a -7.0441 5.63
107a -13.6916 119a -6.6556 2.03
108a -13.3322 120a -6.1112 5.74
109a -13.1983 120a -6.1112 18.78
109a -13.1983 121a -5.8330 18.16
109a -13.1983 122a -5.5947 1.33
109a -13.1983 124a -5.3048 4.34
110a -12.9857 122a -5.5947 10.42
110a -12.9857 123a -5.4750 7.5

66 singlet∆E (eV): 6.47Osc. strength : 3.58E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -15.5176 114a -8.2319 1.15
103a -15.3668 114a -8.2319 1.57
103a -15.3668 117a -7.1300 2.21
104a -15.0558 115a -7.9204 1.01
107a -13.6916 117a -7.1300 2.44
107a -13.6916 118a -7.0441 24.32
107a -13.6916 119a -6.6556 6.48
108a -13.3322 120a -6.1112 1.43
109a -13.1983 117a -7.1300 1.65
109a -13.1983 118a -7.0441 1.05

67 singlet∆E (eV): 6.49Osc. strength : 1.02E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -15.3668 114a -8.2319 1.16
105a -14.7992 116a -7.6878 2.42
107a -13.6916 118a -7.0441 8.67
107a -13.6916 119a -6.6556 1.91
109a -13.1983 120a -6.1112 1.8
112a -12.8099 121a -5.8330 9
112a -12.8099 122a -5.5947 48.02
112a -12.8099 123a -5.4750 9.3
112a -12.8099 126a -4.8537 1.13
112a -12.8099 128a -4.7712 1.9

68 singlet∆E (eV): 6.53Osc. strength : 4.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -15.5176 114a -8.2319 92.02

69 singlet∆E (eV): 6.59Osc. strength : 3.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -13.6916 118a -7.0441 1.05
109a -13.1983 120a -6.1112 4.42
109a -13.1983 121a -5.8330 1.13
109a -13.1983 122a -5.5947 1.6
110a -12.9857 121a -5.8330 2.22
110a -12.9857 122a -5.5947 46.02
110a -12.9857 123a -5.4750 1.96
111a -12.9743 121a -5.8330 8.21
111a -12.9743 122a -5.5947 14.25
111a -12.9743 123a -5.4750 2.92

70 singlet∆E (eV): 6.61Osc. strength : 3.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -15.0558 115a -7.9204 1.03
110a -12.9857 120a -6.1112 1.63
110a -12.9857 121a -5.8330 17.92
110a -12.9857 122a -5.5947 3.13
110a -12.9857 123a -5.4750 2.98
111a -12.9743 120a -6.1112 4.3
111a -12.9743 121a -5.8330 45.93
111a -12.9743 123a -5.4750 8.69
111a -12.9743 124a -5.3048 1.89
111a -12.9743 125a -5.1317 2.5

71 singlet∆E (eV): 6.62Osc. strength : 9.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -15.0558 116a -7.6878 1.93
112a -12.8099 120a -6.1112 2.59
112a -12.8099 121a -5.8330 10.53
112a -12.8099 122a -5.5947 19.76
112a -12.8099 123a -5.4750 51.3
112a -12.8099 124a -5.3048 1.04
112a -12.8099 125a -5.1317 1.52
112a -12.8099 128a -4.7712 3.7

72 singlet∆E (eV): 6.66Osc. strength : 3.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -16.0374 113a -8.5825 3.59
104a -15.0558 116a -7.6878 78.32
104a -15.0558 117a -7.1300 3.89
105a -14.7992 117a -7.1300 1.98
112a -12.8099 123a -5.4750 1.2

73 singlet∆E (eV): 6.69Osc. strength : 2.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -16.0374 113a -8.5825 84.6
104a -15.0558 116a -7.6878 3.56
109a -13.1983 121a -5.8330 1.9
110a -12.9857 122a -5.5947 1.09

74 singlet∆E (eV): 6.73Osc. strength : 9.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -13.6916 120a -6.1112 2.77
107a -13.6916 121a -5.8330 4.48
107a -13.6916 122a -5.5947 1.18
107a -13.6916 123a -5.4750 2.26
107a -13.6916 124a -5.3048 1.9
108a -13.3322 120a -6.1112 2.92
108a -13.3322 121a -5.8330 6.54
108a -13.3322 122a -5.5947 1.05
108a -13.3322 123a -5.4750 1.93
109a -13.1983 120a -6.1112 1.29

75 singlet∆E (eV): 6.74Osc. strength : 6.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -16.0374 113a -8.5825 4.92
103a -15.3668 115a -7.9204 6
107a -13.6916 120a -6.1112 10.2
107a -13.6916 121a -5.8330 17.63
107a -13.6916 122a -5.5947 1.83
107a -13.6916 123a -5.4750 7.1
107a -13.6916 124a -5.3048 3.75
108a -13.3322 121a -5.8330 2.94
109a -13.1983 121a -5.8330 8.74
109a -13.1983 122a -5.5947 11.18

76 singlet∆E (eV): 6.77Osc. strength : 1.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -15.5176 116a -7.6878 1.8
102a -15.5176 117a -7.1300 1.79
104a -15.0558 116a -7.6878 4.05
104a -15.0558 117a -7.1300 3.04
104a -15.0558 118a -7.0441 1.16
105a -14.7992 116a -7.6878 1.04
105a -14.7992 117a -7.1300 66.12
105a -14.7992 118a -7.0441 1.97
105a -14.7992 119a -6.6556 1.22
109a -13.1983 121a -5.8330 2.01

77 singlet∆E (eV): 6.78Osc. strength : 9.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -16.0374 113a -8.5825 1.3
102a -15.5176 115a -7.9204 34.19
102a -15.5176 116a -7.6878 1.44
103a -15.3668 115a -7.9204 43.86
107a -13.6916 121a -5.8330 1.01
107a -13.6916 124a -5.3048 1
109a -13.1983 121a -5.8330 1.2
111a -12.9743 122a -5.5947 1.52

78 singlet∆E (eV): 6.79Osc. strength : 2.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -16.2860 113a -8.5825 1.11
102a -15.5176 115a -7.9204 2.7
105a -14.7992 117a -7.1300 5.81
107a -13.6916 120a -6.1112 7.99
107a -13.6916 121a -5.8330 6.51
107a -13.6916 122a -5.5947 1.16
107a -13.6916 123a -5.4750 3.48
107a -13.6916 124a -5.3048 1.5
108a -13.3322 121a -5.8330 4.29
109a -13.1983 121a -5.8330 6.31

79 singlet∆E (eV): 6.80Osc. strength : 8.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -15.3668 115a -7.9204 1.24
105a -14.7992 117a -7.1300 1.75
107a -13.6916 120a -6.1112 6.05
107a -13.6916 121a -5.8330 2.29
107a -13.6916 123a -5.4750 1.21
109a -13.1983 121a -5.8330 3.14
109a -13.1983 123a -5.4750 1.85
110a -12.9857 122a -5.5947 8.58
110a -12.9857 123a -5.4750 9.27
110a -12.9857 125a -5.1317 1.41

80 singlet∆E (eV): 6.83Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -13.6916 120a -6.1112 1.49
110a -12.9857 121a -5.8330 3.62
110a -12.9857 122a -5.5947 1.85
110a -12.9857 123a -5.4750 5.87
110a -12.9857 124a -5.3048 7.06
110a -12.9857 126a -4.8537 1.12
111a -12.9743 120a -6.1112 2.6
111a -12.9743 121a -5.8330 16.3
111a -12.9743 122a -5.5947 5.71
111a -12.9743 123a -5.4750 16.62

81 singlet∆E (eV): 6.83Osc. strength : 6.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -15.5176 115a -7.9204 16.37
102a -15.5176 118a -7.0441 1.13
103a -15.3668 115a -7.9204 9.63
104a -15.0558 118a -7.0441 1.66
105a -14.7992 118a -7.0441 3.79
108a -13.3322 121a -5.8330 22.49
108a -13.3322 123a -5.4750 5.74
109a -13.1983 121a -5.8330 6.06
109a -13.1983 122a -5.5947 9.19
110a -12.9857 123a -5.4750 5.48

82 singlet∆E (eV): 6.84Osc. strength : 3.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -15.5176 115a -7.9204 27.18
102a -15.5176 118a -7.0441 1.06
103a -15.3668 115a -7.9204 26.74
104a -15.0558 118a -7.0441 1.49
105a -14.7992 118a -7.0441 3.18
108a -13.3322 121a -5.8330 11.27
108a -13.3322 123a -5.4750 2.63
109a -13.1983 121a -5.8330 1.83
109a -13.1983 122a -5.5947 9.6
110a -12.9857 123a -5.4750 2.97

83 singlet∆E (eV): 6.86Osc. strength : 4.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -15.5176 115a -7.9204 6.51
102a -15.5176 116a -7.6878 1.52
102a -15.5176 117a -7.1300 1.44
102a -15.5176 118a -7.0441 2.78
104a -15.0558 117a -7.1300 1.82
104a -15.0558 118a -7.0441 6.69
105a -14.7992 117a -7.1300 4.79
105a -14.7992 118a -7.0441 24.51
107a -13.6916 120a -6.1112 22.72
107a -13.6916 121a -5.8330 4.6

84 singlet∆E (eV): 6.88Osc. strength : 3.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -15.5176 115a -7.9204 1.7
102a -15.5176 117a -7.1300 1
102a -15.5176 118a -7.0441 3.16
103a -15.3668 115a -7.9204 5.05
104a -15.0558 117a -7.1300 3.21
104a -15.0558 118a -7.0441 4.04
105a -14.7992 117a -7.1300 5.1
105a -14.7992 118a -7.0441 22.29
107a -13.6916 120a -6.1112 30.94
107a -13.6916 121a -5.8330 2.47

85 singlet∆E (eV): 6.89Osc. strength : 7.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -16.2860 113a -8.5825 1.05
107a -13.6916 120a -6.1112 1.5
108a -13.3322 121a -5.8330 10.74
108a -13.3322 122a -5.5947 3.01
108a -13.3322 123a -5.4750 1.54
108a -13.3322 125a -5.1317 2.9
109a -13.1983 121a -5.8330 1.29
109a -13.1983 122a -5.5947 14.82
109a -13.1983 123a -5.4750 20.23
109a -13.1983 124a -5.3048 2.5

86 singlet∆E (eV): 6.94Osc. strength : 2.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -16.2860 113a -8.5825 8.27
104a -15.0558 117a -7.1300 2.97
105a -14.7992 118a -7.0441 1.17
107a -13.6916 121a -5.8330 1.12
108a -13.3322 121a -5.8330 8.74
108a -13.3322 122a -5.5947 1.41
108a -13.3322 124a -5.3048 9.42
108a -13.3322 126a -4.8537 2.85
109a -13.1983 122a -5.5947 3.22
109a -13.1983 123a -5.4750 20.54

87 singlet∆E (eV): 6.95Osc. strength : 8.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -16.2860 113a -8.5825 43.04
101a -16.0374 114a -8.2319 1.16
102a -15.5176 115a -7.9204 1.2
102a -15.5176 117a -7.1300 1.24
104a -15.0558 117a -7.1300 10.25
105a -14.7992 118a -7.0441 4.44
107a -13.6916 120a -6.1112 2.6
108a -13.3322 120a -6.1112 1.23
108a -13.3322 122a -5.5947 1.89
108a -13.3322 124a -5.3048 1.48

88 singlet∆E (eV): 6.97Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -12.9857 122a -5.5947 3.78
110a -12.9857 124a -5.3048 4.14
110a -12.9857 125a -5.1317 10.35
111a -12.9743 122a -5.5947 13.56
111a -12.9743 124a -5.3048 16.48
111a -12.9743 125a -5.1317 36.46
111a -12.9743 128a -4.7712 1.47
111a -12.9743 129a -4.7340 2.8
112a -12.8099 124a -5.3048 2.17

89 singlet∆E (eV): 6.97Osc. strength : 4.81E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
111a -12.9743 125a -5.1317 1.05
112a -12.8099 122a -5.5947 3.82
112a -12.8099 124a -5.3048 71.35
112a -12.8099 125a -5.1317 4.59
112a -12.8099 126a -4.8537 3.7
112a -12.8099 127a -4.7855 2.5
112a -12.8099 129a -4.7340 6.63

90 singlet∆E (eV): 6.98Osc. strength : 1.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -16.2860 113a -8.5825 16.6
102a -15.5176 115a -7.9204 1.2
102a -15.5176 116a -7.6878 4.86
102a -15.5176 117a -7.1300 5.25
104a -15.0558 116a -7.6878 1.75
104a -15.0558 117a -7.1300 30.12
104a -15.0558 118a -7.0441 1.88
105a -14.7992 117a -7.1300 1.46
105a -14.7992 118a -7.0441 18.58
105a -14.7992 119a -6.6556 3.05

91 singlet∆E (eV): 7.00Osc. strength : 5.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -15.3668 116a -7.6878 3.85
108a -13.3322 121a -5.8330 8.76
108a -13.3322 122a -5.5947 42.6
108a -13.3322 123a -5.4750 3.55
108a -13.3322 125a -5.1317 9.5
109a -13.1983 123a -5.4750 1.06
109a -13.1983 125a -5.1317 1.92
110a -12.9857 124a -5.3048 3.68
110a -12.9857 125a -5.1317 11.17
111a -12.9743 125a -5.1317 3.59

92 singlet∆E (eV): 7.03Osc. strength : 3.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -16.0374 114a -8.2319 11.52
103a -15.3668 116a -7.6878 8.21
105a -14.7992 119a -6.6556 2.28
106a -14.3067 119a -6.6556 2.24
110a -12.9857 123a -5.4750 7.31
110a -12.9857 124a -5.3048 1.79
110a -12.9857 125a -5.1317 4.32
110a -12.9857 127a -4.7855 1.66
111a -12.9743 122a -5.5947 1.81
111a -12.9743 123a -5.4750 18.08

93 singlet∆E (eV): 7.04Osc. strength : 2.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -16.0374 114a -8.2319 18.61
103a -15.3668 116a -7.6878 10.92
105a -14.7992 119a -6.6556 5.55
106a -14.3067 119a -6.6556 7.43
108a -13.3322 121a -5.8330 1.28
108a -13.3322 123a -5.4750 1.26
109a -13.1983 124a -5.3048 1.71
110a -12.9857 123a -5.4750 1.93
110a -12.9857 124a -5.3048 5.97
110a -12.9857 126a -4.8537 1.39

94 singlet∆E (eV): 7.06Osc. strength : 4.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -16.4696 113a -8.5825 3.59
101a -16.0374 114a -8.2319 3.25
103a -15.3668 116a -7.6878 58.78
104a -15.0558 117a -7.1300 3.32
105a -14.7992 119a -6.6556 6.02
106a -14.3067 119a -6.6556 7.59
108a -13.3322 122a -5.5947 3.55

95 singlet∆E (eV): 7.07Osc. strength : 4.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -16.4696 113a -8.5825 1.01
101a -16.0374 114a -8.2319 6.65
103a -15.3668 116a -7.6878 2.57
105a -14.7992 117a -7.1300 1.23
105a -14.7992 118a -7.0441 1.18
105a -14.7992 119a -6.6556 5.67
106a -14.3067 117a -7.1300 1.09
106a -14.3067 119a -6.6556 52.91
108a -13.3322 121a -5.8330 2.25
108a -13.3322 122a -5.5947 2.37

96 singlet∆E (eV): 7.08Osc. strength : 1.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -16.4696 113a -8.5825 47.29
100a -16.2860 113a -8.5825 1.3
100a -16.2860 115a -7.9204 2.46
101a -16.0374 114a -8.2319 1.34
102a -15.5176 116a -7.6878 1.7
102a -15.5176 118a -7.0441 4.27
103a -15.3668 116a -7.6878 1.06
104a -15.0558 117a -7.1300 7.28
104a -15.0558 118a -7.0441 12.63
105a -14.7992 118a -7.0441 4.57

97 singlet∆E (eV): 7.10Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -16.4696 113a -8.5825 5.01
101a -16.0374 114a -8.2319 1.06
102a -15.5176 115a -7.9204 1.08
102a -15.5176 116a -7.6878 1.53
102a -15.5176 118a -7.0441 6.42
104a -15.0558 117a -7.1300 8.39
104a -15.0558 118a -7.0441 29.26
105a -14.7992 118a -7.0441 7.19
106a -14.3067 119a -6.6556 1.41
108a -13.3322 121a -5.8330 1.96

98 singlet∆E (eV): 7.11Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -16.4696 113a -8.5825 13.04
103a -15.3668 116a -7.6878 1.73
104a -15.0558 118a -7.0441 2.76
108a -13.3322 123a -5.4750 1.15
112a -12.8099 123a -5.4750 2.74
112a -12.8099 124a -5.3048 4.51
112a -12.8099 125a -5.1317 21.66
112a -12.8099 126a -4.8537 3.48
112a -12.8099 127a -4.7855 9.47
112a -12.8099 128a -4.7712 11.51

99 singlet∆E (eV): 7.12Osc. strength : 2.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -16.4696 113a -8.5825 8.52
101a -16.0374 114a -8.2319 11.58
101a -16.0374 116a -7.6878 2
102a -15.5176 116a -7.6878 1.11
102a -15.5176 118a -7.0441 1.08
104a -15.0558 117a -7.1300 1.15
104a -15.0558 118a -7.0441 1.77
105a -14.7992 119a -6.6556 2.54
106a -14.3067 119a -6.6556 4.2
108a -13.3322 121a -5.8330 2.78

100 singlet∆E (eV): 7.13Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -16.4696 113a -8.5825 4.77
100a -16.2860 113a -8.5825 1.15
107a -13.6916 121a -5.8330 3.28
107a -13.6916 122a -5.5947 1.28
108a -13.3322 122a -5.5947 2.58
108a -13.3322 124a -5.3048 35.63
109a -13.1983 122a -5.5947 2.21
109a -13.1983 123a -5.4750 2.59
109a -13.1983 124a -5.3048 12.46
110a -12.9857 122a -5.5947 1.7

101 singlet∆E (eV): 7.15Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -15.5176 115a -7.9204 1.29
102a -15.5176 116a -7.6878 45.99
102a -15.5176 117a -7.1300 8.84
103a -15.3668 116a -7.6878 1.87
103a -15.3668 118a -7.0441 1.16
104a -15.0558 117a -7.1300 13.61
104a -15.0558 118a -7.0441 4.41
105a -14.7992 119a -6.6556 6.26
106a -14.3067 119a -6.6556 5.3
107a -13.6916 122a -5.5947 1.01

102 singlet∆E (eV): 7.16Osc. strength : 9.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -15.5176 116a -7.6878 3.34
105a -14.7992 119a -6.6556 18.51
106a -14.3067 119a -6.6556 5.16
109a -13.1983 124a -5.3048 1.13
112a -12.8099 123a -5.4750 1.06
112a -12.8099 124a -5.3048 3.21
112a -12.8099 125a -5.1317 11.04
112a -12.8099 126a -4.8537 20.88
112a -12.8099 127a -4.7855 7.31
112a -12.8099 129a -4.7340 9.9

103 singlet∆E (eV): 7.17Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -16.0374 114a -8.2319 2.91
102a -15.5176 116a -7.6878 6.21
105a -14.7992 119a -6.6556 30.83
106a -14.3067 119a -6.6556 6.01
108a -13.3322 122a -5.5947 2.29
108a -13.3322 123a -5.4750 1.15
108a -13.3322 124a -5.3048 2.08
109a -13.1983 124a -5.3048 2.74
112a -12.8099 124a -5.3048 1.42
112a -12.8099 125a -5.1317 6.47

104 singlet∆E (eV): 7.20Osc. strength : 7.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -13.6916 120a -6.1112 2.18
107a -13.6916 121a -5.8330 23.77
107a -13.6916 122a -5.5947 42.38
107a -13.6916 124a -5.3048 8.21
108a -13.3322 122a -5.5947 5.18
108a -13.3322 124a -5.3048 1.4
110a -12.9857 125a -5.1317 2.78

105 singlet∆E (eV): 7.22Osc. strength : 3.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -16.0374 114a -8.2319 8.72
105a -14.7992 119a -6.6556 4.84
107a -13.6916 122a -5.5947 1.51
108a -13.3322 122a -5.5947 4.74
108a -13.3322 124a -5.3048 8.62
108a -13.3322 125a -5.1317 5.9
109a -13.1983 123a -5.4750 3.76
109a -13.1983 124a -5.3048 33.11
109a -13.1983 125a -5.1317 4.4
110a -12.9857 124a -5.3048 3.92

106 singlet∆E (eV): 7.24Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -13.3322 123a -5.4750 1.79
108a -13.3322 124a -5.3048 1.16
112a -12.8099 124a -5.3048 8.08
112a -12.8099 125a -5.1317 35.93
112a -12.8099 126a -4.8537 19.55
112a -12.8099 127a -4.7855 1.2
112a -12.8099 128a -4.7712 9.8
112a -12.8099 129a -4.7340 1.17
112a -12.8099 130a -4.6267 14.63
112a -12.8099 131a -4.4092 1.13

107 singlet∆E (eV): 7.25Osc. strength : 2.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -16.6726 113a -8.5825 1.62
100a -16.2860 113a -8.5825 2.13
100a -16.2860 114a -8.2319 20.61
107a -13.6916 122a -5.5947 2.12
108a -13.3322 121a -5.8330 1.09
108a -13.3322 123a -5.4750 27.27
108a -13.3322 124a -5.3048 5.66
109a -13.1983 124a -5.3048 2.62
110a -12.9857 124a -5.3048 1.67
110a -12.9857 125a -5.1317 13.73

108 singlet∆E (eV): 7.28Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -16.6726 113a -8.5825 2.74
100a -16.2860 114a -8.2319 46.78
100a -16.2860 115a -7.9204 3.14
108a -13.3322 125a -5.1317 2.79
109a -13.1983 123a -5.4750 1.43
109a -13.1983 124a -5.3048 6.33
109a -13.1983 125a -5.1317 1.09
109a -13.1983 127a -4.7855 1.04
109a -13.1983 128a -4.7712 1.57
109a -13.1983 130a -4.6267 1.47

109 singlet∆E (eV): 7.30Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -16.2860 114a -8.2319 10.3
103a -15.3668 118a -7.0441 1.64
107a -13.6916 121a -5.8330 1.51
108a -13.3322 123a -5.4750 13.71
108a -13.3322 124a -5.3048 1.26
108a -13.3322 125a -5.1317 2.04
109a -13.1983 123a -5.4750 1.66
109a -13.1983 124a -5.3048 4.19
109a -13.1983 125a -5.1317 3.56
109a -13.1983 127a -4.7855 1.34

110 singlet∆E (eV): 7.32Osc. strength : 2.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -16.6726 113a -8.5825 57.82
100a -16.2860 114a -8.2319 9.11
101a -16.0374 115a -7.9204 1.22
101a -16.0374 116a -7.6878 1.46
102a -15.5176 116a -7.6878 2.96
102a -15.5176 117a -7.1300 6.14
102a -15.5176 118a -7.0441 4.37
103a -15.3668 117a -7.1300 1.16
104a -15.0558 118a -7.0441 2.96
104a -15.0558 119a -6.6556 2.15

111 singlet∆E (eV): 7.32Osc. strength : 4.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -16.6726 113a -8.5825 6.51
108a -13.3322 123a -5.4750 1.65
110a -12.9857 123a -5.4750 2.48
110a -12.9857 125a -5.1317 2.24
110a -12.9857 126a -4.8537 4.59
110a -12.9857 127a -4.7855 14.47
110a -12.9857 128a -4.7712 1.53
111a -12.9743 123a -5.4750 6.23
111a -12.9743 126a -4.8537 6.99
111a -12.9743 127a -4.7855 27.46

112 singlet∆E (eV): 7.33Osc. strength : 2.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -16.6726 113a -8.5825 26.92
101a -16.0374 115a -7.9204 1.66
101a -16.0374 116a -7.6878 1.67
102a -15.5176 116a -7.6878 8.44
102a -15.5176 117a -7.1300 18.06
102a -15.5176 118a -7.0441 10.24
103a -15.3668 117a -7.1300 4.08
103a -15.3668 118a -7.0441 4.34
104a -15.0558 118a -7.0441 5.94
104a -15.0558 119a -6.6556 5.16

113 singlet∆E (eV): 7.36Osc. strength : 2.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -16.4696 113a -8.5825 2.41
100a -16.2860 113a -8.5825 1.88
100a -16.2860 114a -8.2319 2.18
100a -16.2860 115a -7.9204 12.16
101a -16.0374 114a -8.2319 4.88
101a -16.0374 115a -7.9204 23.03
101a -16.0374 116a -7.6878 16.32
102a -15.5176 116a -7.6878 3.06
102a -15.5176 117a -7.1300 4.71
103a -15.3668 117a -7.1300 2.49

114 singlet∆E (eV): 7.37Osc. strength : 3.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -13.6916 121a -5.8330 1.6
107a -13.6916 123a -5.4750 1.56
108a -13.3322 123a -5.4750 1.88
108a -13.3322 125a -5.1317 40.1
108a -13.3322 128a -4.7712 1.29
109a -13.1983 123a -5.4750 1.09
109a -13.1983 124a -5.3048 3.07
109a -13.1983 125a -5.1317 3.56
110a -12.9857 125a -5.1317 7.45
110a -12.9857 126a -4.8537 4.77

115 singlet∆E (eV): 7.39Osc. strength : 5.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -15.5176 118a -7.0441 1.6
107a -13.6916 121a -5.8330 8.96
107a -13.6916 122a -5.5947 9.01
107a -13.6916 123a -5.4750 11.99
107a -13.6916 124a -5.3048 6.25
107a -13.6916 128a -4.7712 1.92
108a -13.3322 125a -5.1317 1.04
110a -12.9857 126a -4.8537 2.43
112a -12.8099 123a -5.4750 2.25
112a -12.8099 126a -4.8537 13.19

116 singlet∆E (eV): 7.39Osc. strength : 9.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -15.5176 117a -7.1300 2.26
102a -15.5176 118a -7.0441 2.95
107a -13.6916 121a -5.8330 7.61
107a -13.6916 122a -5.5947 8.7
107a -13.6916 123a -5.4750 10.58
107a -13.6916 124a -5.3048 5.76
107a -13.6916 128a -4.7712 1.73
108a -13.3322 123a -5.4750 1.9
108a -13.3322 125a -5.1317 1.14
112a -12.8099 123a -5.4750 2.3

117 singlet∆E (eV): 7.40Osc. strength : 7.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -16.0374 114a -8.2319 2.34
101a -16.0374 115a -7.9204 6.85
102a -15.5176 116a -7.6878 3.08
102a -15.5176 117a -7.1300 6.59
103a -15.3668 117a -7.1300 10.45
103a -15.3668 118a -7.0441 8.34
104a -15.0558 119a -6.6556 2.03
108a -13.3322 123a -5.4750 1.39
108a -13.3322 124a -5.3048 1.25
108a -13.3322 125a -5.1317 1.27

118 singlet∆E (eV): 7.42Osc. strength : 4.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -16.4696 117a -7.1300 1.32
100a -16.2860 115a -7.9204 1.26
101a -16.0374 115a -7.9204 4.13
101a -16.0374 116a -7.6878 1.44
102a -15.5176 116a -7.6878 3.33
102a -15.5176 117a -7.1300 6.09
102a -15.5176 118a -7.0441 1.97
103a -15.3668 117a -7.1300 4.04
103a -15.3668 118a -7.0441 23.23
104a -15.0558 119a -6.6556 1.88

119 singlet∆E (eV): 7.42Osc. strength : 3.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -16.0374 115a -7.9204 2.29
102a -15.5176 116a -7.6878 1.69
102a -15.5176 117a -7.1300 16.04
102a -15.5176 118a -7.0441 25.62
103a -15.3668 117a -7.1300 10.37
104a -15.0558 118a -7.0441 4.98
104a -15.0558 119a -6.6556 10.19
107a -13.6916 122a -5.5947 1.28
107a -13.6916 123a -5.4750 1.87
109a -13.1983 125a -5.1317 1.89

120 singlet∆E (eV): 7.45Osc. strength : 1.32E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -16.4696 113a -8.5825 2.63
100a -16.2860 113a -8.5825 1.41
100a -16.2860 115a -7.9204 23.15
101a -16.0374 114a -8.2319 1.49
101a -16.0374 115a -7.9204 6.04
102a -15.5176 117a -7.1300 4.08
102a -15.5176 118a -7.0441 8.03
103a -15.3668 117a -7.1300 3.69
103a -15.3668 118a -7.0441 1.38
104a -15.0558 113a -8.5825 1.08

121 singlet∆E (eV): 7.45Osc. strength : 9.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -16.0374 115a -7.9204 1.35
112a -12.8099 126a -4.8537 2.39
112a -12.8099 127a -4.7855 58.91
112a -12.8099 128a -4.7712 2.54
112a -12.8099 129a -4.7340 5.02
112a -12.8099 130a -4.6267 18.37
112a -12.8099 132a -4.2903 4.82

122 singlet∆E (eV): 7.46Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -16.0374 115a -7.9204 7.83
103a -15.3668 118a -7.0441 3.52
104a -15.0558 119a -6.6556 7.13
109a -13.1983 124a -5.3048 2.17
109a -13.1983 125a -5.1317 47.43
109a -13.1983 128a -4.7712 2.17
109a -13.1983 130a -4.6267 2.97
110a -12.9857 127a -4.7855 1.53
110a -12.9857 130a -4.6267 3.81
110a -12.9857 131a -4.4092 1.67

123 singlet∆E (eV): 7.47Osc. strength : 2.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -16.2860 115a -7.9204 2.82
102a -15.5176 118a -7.0441 1.42
104a -15.0558 119a -6.6556 20.12
108a -13.3322 125a -5.1317 2.59
109a -13.1983 123a -5.4750 1.6
109a -13.1983 125a -5.1317 3.61
109a -13.1983 128a -4.7712 1.62
110a -12.9857 127a -4.7855 7.36
110a -12.9857 128a -4.7712 22.3
110a -12.9857 129a -4.7340 2.87

124 singlet∆E (eV): 7.47Osc. strength : 2.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -16.2860 115a -7.9204 2.02
101a -16.0374 115a -7.9204 1.05
104a -15.0558 119a -6.6556 1.84
109a -13.1983 125a -5.1317 1.54
110a -12.9857 126a -4.8537 6.17
110a -12.9857 129a -4.7340 6.73
110a -12.9857 131a -4.4092 1.38
111a -12.9743 124a -5.3048 2.16
111a -12.9743 125a -5.1317 1.74
111a -12.9743 126a -4.8537 22.44

125 singlet∆E (eV): 7.50Osc. strength : 2.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -16.4696 117a -7.1300 1.52
100a -16.2860 115a -7.9204 4.63
101a -16.0374 115a -7.9204 1.34
102a -15.5176 117a -7.1300 1.52
102a -15.5176 118a -7.0441 10.35
103a -15.3668 117a -7.1300 3.92
103a -15.3668 118a -7.0441 3.68
104a -15.0558 118a -7.0441 3.4
104a -15.0558 119a -6.6556 35.88
109a -13.1983 128a -4.7712 1.33

126 singlet∆E (eV): 7.51Osc. strength : 3.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -16.4696 114a -8.2319 3.45
101a -16.0374 115a -7.9204 26.56
101a -16.0374 116a -7.6878 20.24
102a -15.5176 117a -7.1300 2.01
103a -15.3668 117a -7.1300 6.05
103a -15.3668 118a -7.0441 2.05
104a -15.0558 119a -6.6556 1.06
109a -13.1983 125a -5.1317 1.3
110a -12.9857 127a -4.7855 6.65
110a -12.9857 129a -4.7340 11.71

127 singlet∆E (eV): 7.54Osc. strength : 2.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -16.4696 114a -8.2319 3.26
108a -13.3322 125a -5.1317 1.05
109a -13.1983 126a -4.8537 13.37
109a -13.1983 128a -4.7712 2.64
110a -12.9857 126a -4.8537 1.73
110a -12.9857 127a -4.7855 1.42
110a -12.9857 128a -4.7712 1.3
110a -12.9857 130a -4.6267 3.92
111a -12.9743 130a -4.6267 1.37
112a -12.8099 125a -5.1317 3.02

128 singlet∆E (eV): 7.54Osc. strength : 7.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -16.2860 115a -7.9204 1.55
101a -16.0374 116a -7.6878 1.41
109a -13.1983 126a -4.8537 14.52
109a -13.1983 128a -4.7712 6.79
110a -12.9857 126a -4.8537 1.89
110a -12.9857 127a -4.7855 3.22
110a -12.9857 128a -4.7712 3.4
110a -12.9857 130a -4.6267 7.99
111a -12.9743 127a -4.7855 1.12
111a -12.9743 128a -4.7712 2.38

129 singlet∆E (eV): 7.55Osc. strength : 3.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -16.4696 114a -8.2319 2.8
101a -16.0374 115a -7.9204 2.03
101a -16.0374 116a -7.6878 1.52
103a -15.3668 117a -7.1300 13.69
103a -15.3668 118a -7.0441 2.35
107a -13.6916 122a -5.5947 2.14
107a -13.6916 123a -5.4750 7.74
107a -13.6916 124a -5.3048 9.58
108a -13.3322 124a -5.3048 1.02
109a -13.1983 126a -4.8537 2.52

130 singlet∆E (eV): 7.57Osc. strength : 6.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -16.6726 114a -8.2319 1.99
99a -16.4696 114a -8.2319 78.64
101a -16.0374 115a -7.9204 1.18
101a -16.0374 116a -7.6878 4.16
107a -13.6916 123a -5.4750 2.7
107a -13.6916 124a -5.3048 2.49

131 singlet∆E (eV): 7.59Osc. strength : 5.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -12.9857 126a -4.8537 1.1
110a -12.9857 128a -4.7712 14.95
110a -12.9857 130a -4.6267 1.53
111a -12.9743 123a -5.4750 1.13
111a -12.9743 124a -5.3048 2.41
111a -12.9743 125a -5.1317 1.76
111a -12.9743 126a -4.8537 4.33
111a -12.9743 128a -4.7712 51.31
111a -12.9743 129a -4.7340 4.06
111a -12.9743 130a -4.6267 5.82

132 singlet∆E (eV): 7.59Osc. strength : 9.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -16.9941 113a -8.5825 3.87
100a -16.2860 115a -7.9204 4.78
101a -16.0374 115a -7.9204 2.52
101a -16.0374 116a -7.6878 15.81
105a -14.7992 114a -8.2319 1.03
106a -14.3067 120a -6.1112 2.24
107a -13.6916 122a -5.5947 3.38
107a -13.6916 123a -5.4750 16.97
107a -13.6916 124a -5.3048 16.76
109a -13.1983 125a -5.1317 1.12

133 singlet∆E (eV): 7.60Osc. strength : 5.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -14.3067 120a -6.1112 21.87
106a -14.3067 121a -5.8330 2.18
106a -14.3067 123a -5.4750 1.27
107a -13.6916 123a -5.4750 3.43
107a -13.6916 124a -5.3048 1.28
108a -13.3322 125a -5.1317 2.14
108a -13.3322 126a -4.8537 1.17
109a -13.1983 126a -4.8537 29.05
109a -13.1983 128a -4.7712 8.93
110a -12.9857 127a -4.7855 2.55

134 singlet∆E (eV): 7.61Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -16.9941 113a -8.5825 4.23
106a -14.3067 120a -6.1112 56.06
106a -14.3067 121a -5.8330 4.35
106a -14.3067 123a -5.4750 2.25
108a -13.3322 125a -5.1317 1.34
109a -13.1983 126a -4.8537 8.81
109a -13.1983 128a -4.7712 1.31
110a -12.9857 127a -4.7855 1.61
110a -12.9857 129a -4.7340 3.54
110a -12.9857 130a -4.6267 2.25

135 singlet∆E (eV): 7.63Osc. strength : 4.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -16.9941 113a -8.5825 50.79
98a -16.6726 114a -8.2319 2.81
103a -15.3668 117a -7.1300 6.52
103a -15.3668 118a -7.0441 4.13
106a -14.3067 120a -6.1112 1.36
107a -13.6916 123a -5.4750 4.07
107a -13.6916 124a -5.3048 6.34
107a -13.6916 125a -5.1317 1.37
109a -13.1983 126a -4.8537 2.31
109a -13.1983 127a -4.7855 3.47

136 singlet∆E (eV): 7.64Osc. strength : 6.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -16.9941 113a -8.5825 13.7
98a -16.6726 114a -8.2319 4.19
100a -16.2860 115a -7.9204 2.2
101a -16.0374 116a -7.6878 1.53
103a -15.3668 117a -7.1300 1.76
103a -15.3668 118a -7.0441 1.61
108a -13.3322 126a -4.8537 1.48
109a -13.1983 127a -4.7855 9.34
109a -13.1983 128a -4.7712 1.25
109a -13.1983 129a -4.7340 1.71

137 singlet∆E (eV): 7.65Osc. strength : 4.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -17.2413 114a -8.2319 2.78
97a -16.9941 113a -8.5825 3.72
98a -16.6726 114a -8.2319 72.43
98a -16.6726 117a -7.1300 1.36
99a -16.4696 114a -8.2319 2.68
100a -16.2860 114a -8.2319 1.1
110a -12.9857 129a -4.7340 1.24
111a -12.9743 126a -4.8537 2.2
111a -12.9743 129a -4.7340 1.32

138 singlet∆E (eV): 7.65Osc. strength : 5.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -16.9941 113a -8.5825 11.13
98a -16.6726 114a -8.2319 4.38
100a -16.2860 115a -7.9204 3.29
101a -16.0374 116a -7.6878 1.32
103a -15.3668 117a -7.1300 2.94
103a -15.3668 118a -7.0441 1.89
107a -13.6916 123a -5.4750 1.19
107a -13.6916 124a -5.3048 2.14
109a -13.1983 127a -4.7855 14.61
110a -12.9857 126a -4.8537 3.51

139 singlet∆E (eV): 7.67Osc. strength : 5.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -16.9941 113a -8.5825 4.81
98a -16.6726 114a -8.2319 1.92
100a -16.2860 115a -7.9204 1.27
103a -15.3668 117a -7.1300 4.07
103a -15.3668 118a -7.0441 4.32
108a -13.3322 124a -5.3048 1.47
108a -13.3322 125a -5.1317 2.32
108a -13.3322 126a -4.8537 14.9
108a -13.3322 127a -4.7855 1.39
108a -13.3322 129a -4.7340 7.62

140 singlet∆E (eV): 7.71Osc. strength : 2.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -15.3668 117a -7.1300 2.36
103a -15.3668 118a -7.0441 1.53
106a -14.3067 121a -5.8330 1.71
107a -13.6916 124a -5.3048 1.34
107a -13.6916 125a -5.1317 1.22
108a -13.3322 123a -5.4750 1.26
108a -13.3322 126a -4.8537 10.79
108a -13.3322 128a -4.7712 1.22
108a -13.3322 129a -4.7340 1.62
109a -13.1983 126a -4.8537 2.11

141 singlet∆E (eV): 7.72Osc. strength : 5.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -16.0374 116a -7.6878 1.33
103a -15.3668 117a -7.1300 1.01
106a -14.3067 120a -6.1112 1.45
106a -14.3067 121a -5.8330 2.53
108a -13.3322 126a -4.8537 1.27
108a -13.3322 127a -4.7855 2
108a -13.3322 129a -4.7340 5.53
109a -13.1983 126a -4.8537 4.88
109a -13.1983 127a -4.7855 8.97
109a -13.1983 128a -4.7712 16.45

142 singlet∆E (eV): 7.75Osc. strength : 5.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -17.4359 113a -8.5825 3.33
102a -15.5176 119a -6.6556 1.39
106a -14.3067 120a -6.1112 9.96
106a -14.3067 121a -5.8330 37.16
106a -14.3067 122a -5.5947 9.97
106a -14.3067 123a -5.4750 8.08
106a -14.3067 124a -5.3048 7.32
106a -14.3067 133a -4.0442 1.72
108a -13.3322 126a -4.8537 1.29
108a -13.3322 127a -4.7855 1.42

143 singlet∆E (eV): 7.76Osc. strength : 4.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -17.4359 113a -8.5825 71.91
95a -17.4359 114a -8.2319 2.14
96a -17.2413 113a -8.5825 1.34
106a -14.3067 121a -5.8330 2.17
108a -13.3322 127a -4.7855 4.32
109a -13.1983 129a -4.7340 1.07
109a -13.1983 130a -4.6267 1.5
112a -12.8099 132a -4.2903 1.18

144 singlet∆E (eV): 7.77Osc. strength : 4.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -17.4359 113a -8.5825 2.04
108a -13.3322 127a -4.7855 1.7
108a -13.3322 128a -4.7712 2.31
108a -13.3322 129a -4.7340 1.51
108a -13.3322 131a -4.4092 1.01
108a -13.3322 133a -4.0442 1.13
109a -13.1983 124a -5.3048 1.31
109a -13.1983 125a -5.1317 1.03
109a -13.1983 128a -4.7712 5.9
109a -13.1983 129a -4.7340 12.04

145 singlet∆E (eV): 7.78Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -17.4359 113a -8.5825 5.86
109a -13.1983 130a -4.6267 1.73
112a -12.8099 127a -4.7855 3.52
112a -12.8099 128a -4.7712 2.17
112a -12.8099 129a -4.7340 6.22
112a -12.8099 131a -4.4092 20.09
112a -12.8099 132a -4.2903 44.62
112a -12.8099 135a -3.9278 1.45
112a -12.8099 136a -3.8257 2.19

146 singlet∆E (eV): 7.79Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -17.4359 113a -8.5825 1.58
108a -13.3322 127a -4.7855 3.15
110a -12.9857 127a -4.7855 2.67
110a -12.9857 129a -4.7340 3.07
110a -12.9857 130a -4.6267 3.32
110a -12.9857 131a -4.4092 7.56
111a -12.9743 126a -4.8537 1.16
111a -12.9743 127a -4.7855 9.82
111a -12.9743 129a -4.7340 16.73
111a -12.9743 130a -4.6267 17.79

147 singlet∆E (eV): 7.79Osc. strength : 9.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -17.4359 113a -8.5825 1.63
99a -16.4696 115a -7.9204 1.67
107a -13.6916 125a -5.1317 1.04
108a -13.3322 126a -4.8537 9.62
108a -13.3322 127a -4.7855 3
108a -13.3322 128a -4.7712 8.19
108a -13.3322 130a -4.6267 1.92
108a -13.3322 133a -4.0442 1.04
109a -13.1983 125a -5.1317 1.42
109a -13.1983 126a -4.8537 1.15

148 singlet∆E (eV): 7.81Osc. strength : 3.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -17.4359 113a -8.5825 2.15
99a -16.4696 115a -7.9204 1.58
102a -15.5176 119a -6.6556 4.1
104a -15.0558 120a -6.1112 1.19
108a -13.3322 126a -4.8537 11.23
108a -13.3322 127a -4.7855 34.57
108a -13.3322 130a -4.6267 3.05
109a -13.1983 129a -4.7340 11.09
109a -13.1983 131a -4.4092 1.39
110a -12.9857 131a -4.4092 2.23

149 singlet∆E (eV): 7.82Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -17.4359 113a -8.5825 1.06
104a -15.0558 120a -6.1112 1.66
108a -13.3322 123a -5.4750 1.42
108a -13.3322 124a -5.3048 1.08
108a -13.3322 126a -4.8537 2.78
108a -13.3322 127a -4.7855 12.09
108a -13.3322 128a -4.7712 30.3
108a -13.3322 129a -4.7340 15.85
108a -13.3322 130a -4.6267 2.45
108a -13.3322 135a -3.9278 1.33

150 singlet∆E (eV): 7.84Osc. strength : 6.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -16.6726 115a -7.9204 1.54
98a -16.6726 116a -7.6878 2.05
98a -16.6726 117a -7.1300 5.53
99a -16.4696 115a -7.9204 4.46
100a -16.2860 116a -7.6878 1.74
102a -15.5176 119a -6.6556 28.17
103a -15.3668 119a -6.6556 9.43
104a -15.0558 120a -6.1112 6.47
105a -14.7992 120a -6.1112 2.46
105a -14.7992 121a -5.8330 2.2

151 singlet∆E (eV): 7.85Osc. strength : 3.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -16.6726 115a -7.9204 3.56
98a -16.6726 116a -7.6878 2.76
98a -16.6726 117a -7.1300 7.16
98a -16.6726 118a -7.0441 1.78
99a -16.4696 115a -7.9204 14.29
100a -16.2860 116a -7.6878 1.28
101a -16.0374 117a -7.1300 1.53
103a -15.3668 119a -6.6556 9.99
105a -14.7992 120a -6.1112 1.44
107a -13.6916 123a -5.4750 2.3

152 singlet∆E (eV): 7.86Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -17.4359 113a -8.5825 1.03
96a -17.2413 113a -8.5825 1.47
96a -17.2413 114a -8.2319 1.3
107a -13.6916 125a -5.1317 1.46
108a -13.3322 126a -4.8537 1.67
108a -13.3322 127a -4.7855 1.95
108a -13.3322 128a -4.7712 2.71
110a -12.9857 127a -4.7855 1
110a -12.9857 128a -4.7712 1.92
110a -12.9857 130a -4.6267 5.02

153 singlet∆E (eV): 7.86Osc. strength : 3.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -17.2413 113a -8.5825 1.31
98a -16.6726 117a -7.1300 1.21
99a -16.4696 115a -7.9204 4.29
100a -16.2860 113a -8.5825 1.08
103a -15.3668 119a -6.6556 1.04
107a -13.6916 125a -5.1317 2.21
108a -13.3322 126a -4.8537 14.06
108a -13.3322 127a -4.7855 2.62
108a -13.3322 128a -4.7712 26.84
108a -13.3322 129a -4.7340 4.64

154 singlet∆E (eV): 7.87Osc. strength : 6.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -17.2413 113a -8.5825 16.44
96a -17.2413 114a -8.2319 30.6
98a -16.6726 114a -8.2319 1.54
98a -16.6726 115a -7.9204 4.61
98a -16.6726 116a -7.6878 1.99
98a -16.6726 117a -7.1300 7.15
100a -16.2860 116a -7.6878 2.34
102a -15.5176 119a -6.6556 4.18
103a -15.3668 119a -6.6556 6.25
104a -15.0558 120a -6.1112 3.12

155 singlet∆E (eV): 7.88Osc. strength : 9.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -17.2413 113a -8.5825 7.46
96a -17.2413 114a -8.2319 13.93
98a -16.6726 114a -8.2319 2.84
98a -16.6726 115a -7.9204 5.66
98a -16.6726 116a -7.6878 5.75
98a -16.6726 117a -7.1300 11.02
98a -16.6726 118a -7.0441 3.59
99a -16.4696 115a -7.9204 1.7
100a -16.2860 116a -7.6878 5.68
103a -15.3668 119a -6.6556 2.6

156 singlet∆E (eV): 7.89Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -16.6726 115a -7.9204 1.73
98a -16.6726 116a -7.6878 1.97
98a -16.6726 117a -7.1300 3.9
99a -16.4696 115a -7.9204 3.32
100a -16.2860 116a -7.6878 3.51
102a -15.5176 119a -6.6556 1.3
103a -15.3668 119a -6.6556 12.09
104a -15.0558 120a -6.1112 11.16
105a -14.7992 120a -6.1112 14.61
107a -13.6916 125a -5.1317 2.71

157 singlet∆E (eV): 7.91Osc. strength : 3.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -17.2413 114a -8.2319 3.75
98a -16.6726 116a -7.6878 1.04
98a -16.6726 117a -7.1300 1.56
99a -16.4696 115a -7.9204 35.59
100a -16.2860 115a -7.9204 3.33
100a -16.2860 116a -7.6878 6.5
102a -15.5176 119a -6.6556 3.72
103a -15.3668 118a -7.0441 1.11
107a -13.6916 125a -5.1317 2.79
108a -13.3322 128a -4.7712 2.51

158 singlet∆E (eV): 7.91Osc. strength : 7.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -17.2413 114a -8.2319 1.93
98a -16.6726 115a -7.9204 1.66
98a -16.6726 118a -7.0441 1.19
99a -16.4696 115a -7.9204 2.02
100a -16.2860 116a -7.6878 2.93
102a -15.5176 119a -6.6556 4.57
103a -15.3668 119a -6.6556 4.08
104a -15.0558 120a -6.1112 5.46
105a -14.7992 120a -6.1112 10.56
105a -14.7992 121a -5.8330 4.28

159 singlet∆E (eV): 7.92Osc. strength : 3.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -17.2413 114a -8.2319 2.08
99a -16.4696 115a -7.9204 1.48
102a -15.5176 119a -6.6556 1.27
112a -12.8099 126a -4.8537 1.68
112a -12.8099 130a -4.6267 3.98
112a -12.8099 131a -4.4092 51.08
112a -12.8099 132a -4.2903 24
112a -12.8099 134a -3.9792 2.19
112a -12.8099 135a -3.9278 1.51

160 singlet∆E (eV): 7.94Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -17.2413 114a -8.2319 1.26
96a -17.2413 116a -7.6878 2.84
98a -16.6726 115a -7.9204 1.86
99a -16.4696 115a -7.9204 2.48
100a -16.2860 115a -7.9204 1.08
100a -16.2860 116a -7.6878 37.64
102a -15.5176 119a -6.6556 17.51
103a -15.3668 118a -7.0441 1.23
103a -15.3668 119a -6.6556 4.4
104a -15.0558 120a -6.1112 2.08

161 singlet∆E (eV): 7.94Osc. strength : 6.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -16.6726 115a -7.9204 3.07
98a -16.6726 117a -7.1300 1.32
98a -16.6726 118a -7.0441 1.84
99a -16.4696 115a -7.9204 12.54
100a -16.2860 116a -7.6878 16.24
102a -15.5176 119a -6.6556 10.59
103a -15.3668 119a -6.6556 22.92
104a -15.0558 120a -6.1112 4.58
108a -13.3322 129a -4.7340 6.49
108a -13.3322 131a -4.4092 1.02

162 singlet∆E (eV): 7.95Osc. strength : 9.71E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -16.2860 116a -7.6878 3.26
102a -15.5176 119a -6.6556 5.66
103a -15.3668 119a -6.6556 1.19
104a -15.0558 120a -6.1112 3.14
104a -15.0558 121a -5.8330 1.07
105a -14.7992 121a -5.8330 23.73
105a -14.7992 123a -5.4750 1.62
106a -14.3067 121a -5.8330 1.89
106a -14.3067 122a -5.5947 1.96
109a -13.1983 130a -4.6267 21.06

163 singlet∆E (eV): 7.96Osc. strength : 3.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -15.3668 119a -6.6556 3.73
104a -15.0558 120a -6.1112 5.98
105a -14.7992 121a -5.8330 26.4
106a -14.3067 122a -5.5947 3.78
108a -13.3322 127a -4.7855 1.33
108a -13.3322 129a -4.7340 5.05
108a -13.3322 131a -4.4092 1.65
109a -13.1983 130a -4.6267 5.33
109a -13.1983 131a -4.4092 1.15
109a -13.1983 133a -4.0442 1.06

164 singlet∆E (eV): 7.99Osc. strength : 5.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -16.9941 114a -8.2319 3.87
101a -16.0374 119a -6.6556 1.47
103a -15.3668 119a -6.6556 6.09
104a -15.0558 120a -6.1112 25.72
105a -14.7992 120a -6.1112 35.8
105a -14.7992 122a -5.5947 5.78
105a -14.7992 124a -5.3048 1.16
106a -14.3067 121a -5.8330 1.91
106a -14.3067 122a -5.5947 4.36

165 singlet∆E (eV): 7.99Osc. strength : 4.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -16.9941 114a -8.2319 10.11
99a -16.4696 115a -7.9204 1.02
101a -16.0374 116a -7.6878 1.05
103a -15.3668 119a -6.6556 3.22
105a -14.7992 121a -5.8330 3
106a -14.3067 121a -5.8330 3.9
106a -14.3067 122a -5.5947 3.32
108a -13.3322 129a -4.7340 8.24
108a -13.3322 131a -4.4092 4.14
109a -13.1983 130a -4.6267 2.04

166 singlet∆E (eV): 8.01Osc. strength : 6.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -16.9941 114a -8.2319 62.36
98a -16.6726 115a -7.9204 1.22
98a -16.6726 117a -7.1300 1.48
98a -16.6726 118a -7.0441 5.15
104a -15.0558 120a -6.1112 2.05
105a -14.7992 120a -6.1112 1.72
107a -13.6916 126a -4.8537 3.83
107a -13.6916 128a -4.7712 1.87
108a -13.3322 131a -4.4092 1.04
110a -12.9857 132a -4.2903 2.62

167 singlet∆E (eV): 8.03Osc. strength : 2.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -16.9941 114a -8.2319 15.03
98a -16.6726 115a -7.9204 4.5
98a -16.6726 116a -7.6878 2.54
98a -16.6726 117a -7.1300 5.82
98a -16.6726 118a -7.0441 20.29
99a -16.4696 116a -7.6878 2.02
99a -16.4696 117a -7.1300 1.35
99a -16.4696 118a -7.0441 1.16
100a -16.2860 116a -7.6878 1.01
101a -16.0374 117a -7.1300 2.95

168 singlet∆E (eV): 8.04Osc. strength : 7.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -14.7992 120a -6.1112 2.76
105a -14.7992 121a -5.8330 13.23
105a -14.7992 123a -5.4750 1.6
106a -14.3067 121a -5.8330 21.08
106a -14.3067 122a -5.5947 35.98
106a -14.3067 124a -5.3048 8.38
107a -13.6916 126a -4.8537 1.53
110a -12.9857 132a -4.2903 2.48
111a -12.9743 132a -4.2903 1.32

169 singlet∆E (eV): 8.05Osc. strength : 7.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -16.6726 115a -7.9204 6.71
98a -16.6726 116a -7.6878 2.76
98a -16.6726 117a -7.1300 5.37
98a -16.6726 118a -7.0441 17.63
101a -16.0374 118a -7.0441 1.35
107a -13.6916 124a -5.3048 1.42
107a -13.6916 125a -5.1317 1.71
107a -13.6916 126a -4.8537 44.57
107a -13.6916 127a -4.7855 1.41
107a -13.6916 128a -4.7712 3.95

170 singlet∆E (eV): 8.07Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -17.2413 113a -8.5825 1.28
107a -13.6916 128a -4.7712 2.97
110a -12.9857 132a -4.2903 9.09
110a -12.9857 134a -3.9792 1.85
111a -12.9743 130a -4.6267 1.06
111a -12.9743 131a -4.4092 1.09
111a -12.9743 132a -4.2903 36.48
111a -12.9743 133a -4.0442 1.12
111a -12.9743 134a -3.9792 9.1
111a -12.9743 140a -3.4437 1.27

171 singlet∆E (eV): 8.08Osc. strength : 3.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -17.2413 113a -8.5825 1.21
101a -16.0374 117a -7.1300 1.64
107a -13.6916 127a -4.7855 1.09
107a -13.6916 128a -4.7712 3.67
108a -13.3322 130a -4.6267 7.27
108a -13.3322 131a -4.4092 1.64
110a -12.9857 131a -4.4092 1.88
110a -12.9857 132a -4.2903 2.08
111a -12.9743 132a -4.2903 8.63
111a -12.9743 134a -3.9792 1.43

172 singlet∆E (eV): 8.08Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -17.6876 113a -8.5825 1.21
96a -17.2413 114a -8.2319 1.54
107a -13.6916 128a -4.7712 4.18
108a -13.3322 127a -4.7855 3.67
108a -13.3322 128a -4.7712 4.51
108a -13.3322 129a -4.7340 1.48
108a -13.3322 130a -4.6267 39.54
108a -13.3322 131a -4.4092 5.39
109a -13.1983 131a -4.4092 2.83
109a -13.1983 132a -4.2903 3.49

173 singlet∆E (eV): 8.09Osc. strength : 9.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -16.6726 118a -7.0441 1.67
107a -13.6916 123a -5.4750 1.74
107a -13.6916 125a -5.1317 1.84
107a -13.6916 126a -4.8537 21.11
107a -13.6916 128a -4.7712 40.46
107a -13.6916 129a -4.7340 6.35
107a -13.6916 130a -4.6267 3.34
108a -13.3322 130a -4.6267 1.24
110a -12.9857 132a -4.2903 2.39
111a -12.9743 132a -4.2903 4.66

174 singlet∆E (eV): 8.11Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -17.6876 113a -8.5825 5.3
96a -17.2413 113a -8.5825 15.51
96a -17.2413 114a -8.2319 8.16
96a -17.2413 115a -7.9204 1.34
96a -17.2413 116a -7.6878 3.62
101a -16.0374 117a -7.1300 1.04
105a -14.7992 122a -5.5947 2.09
107a -13.6916 127a -4.7855 1.03
107a -13.6916 128a -4.7712 1.03
108a -13.3322 130a -4.6267 2.91

175 singlet∆E (eV): 8.13Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -17.6876 113a -8.5825 6.49
96a -17.2413 113a -8.5825 20.94
96a -17.2413 114a -8.2319 11.07
101a -16.0374 117a -7.1300 2.6
105a -14.7992 122a -5.5947 2.74
107a -13.6916 127a -4.7855 4.27
108a -13.3322 127a -4.7855 1.21
108a -13.3322 131a -4.4092 1.37
109a -13.1983 131a -4.4092 12.3
109a -13.1983 132a -4.2903 10.15

176 singlet∆E (eV): 8.14Osc. strength : 3.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -17.6876 113a -8.5825 1.88
96a -17.2413 114a -8.2319 1.98
97a -16.9941 117a -7.1300 1.9
98a -16.6726 115a -7.9204 3.26
98a -16.6726 117a -7.1300 1.64
98a -16.6726 118a -7.0441 1.99
101a -16.0374 117a -7.1300 57.52
101a -16.0374 119a -6.6556 1.2
107a -13.6916 127a -4.7855 4.27
107a -13.6916 129a -4.7340 6.07

177 singlet∆E (eV): 8.15Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -17.2413 114a -8.2319 1.26
96a -17.2413 116a -7.6878 4
98a -16.6726 115a -7.9204 2.41
98a -16.6726 118a -7.0441 1.65
101a -16.0374 117a -7.1300 3.3
101a -16.0374 118a -7.0441 1.31
105a -14.7992 122a -5.5947 1.4
107a -13.6916 124a -5.3048 1.34
107a -13.6916 127a -4.7855 51.5
107a -13.6916 129a -4.7340 12.34

178 singlet∆E (eV): 8.15Osc. strength : 2.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -17.4359 115a -7.9204 2.76
96a -17.2413 113a -8.5825 1.64
96a -17.2413 115a -7.9204 5.07
96a -17.2413 116a -7.6878 13.44
98a -16.6726 115a -7.9204 4.91
98a -16.6726 116a -7.6878 2.94
98a -16.6726 118a -7.0441 3.4
100a -16.2860 116a -7.6878 2.15
101a -16.0374 117a -7.1300 2.18
105a -14.7992 122a -5.5947 1.08

179 singlet∆E (eV): 8.16Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -17.6876 113a -8.5825 1.7
96a -17.2413 113a -8.5825 1.78
96a -17.2413 114a -8.2319 1.79
96a -17.2413 115a -7.9204 2.41
96a -17.2413 116a -7.6878 10.58
98a -16.6726 115a -7.9204 2.63
98a -16.6726 116a -7.6878 2.91
98a -16.6726 118a -7.0441 1.36
99a -16.4696 116a -7.6878 4.32
100a -16.2860 116a -7.6878 2.66

180 singlet∆E (eV): 8.18Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -17.4359 114a -8.2319 4.21
95a -17.4359 115a -7.9204 62.79
95a -17.4359 116a -7.6878 4.76
101a -16.0374 117a -7.1300 1.19
105a -14.7992 122a -5.5947 1
108a -13.3322 130a -4.6267 1.03
108a -13.3322 131a -4.4092 1.4
108a -13.3322 132a -4.2903 1.06
109a -13.1983 131a -4.4092 2.95
111a -12.9743 132a -4.2903 1.21

181 singlet∆E (eV): 8.19Osc. strength : 6.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -17.4359 115a -7.9204 4.45
98a -16.6726 115a -7.9204 14.68
98a -16.6726 116a -7.6878 2.58
98a -16.6726 118a -7.0441 6.12
99a -16.4696 116a -7.6878 10.12
101a -16.0374 117a -7.1300 5.81
101a -16.0374 118a -7.0441 1.61
101a -16.0374 119a -6.6556 1.27
105a -14.7992 120a -6.1112 1.57
105a -14.7992 122a -5.5947 8.43

182 singlet∆E (eV): 8.19Osc. strength : 9.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -16.4696 116a -7.6878 26.3
101a -16.0374 117a -7.1300 2.23
101a -16.0374 118a -7.0441 1.99
105a -14.7992 120a -6.1112 1.04
105a -14.7992 122a -5.5947 12.98
105a -14.7992 123a -5.4750 1.26
106a -14.3067 121a -5.8330 1.73
106a -14.3067 122a -5.5947 1.35
106a -14.3067 123a -5.4750 4.73
106a -14.3067 124a -5.3048 1.25

183 singlet∆E (eV): 8.20Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -17.2413 115a -7.9204 1.27
96a -17.2413 116a -7.6878 5.19
98a -16.6726 115a -7.9204 11.03
98a -16.6726 118a -7.0441 2.34
101a -16.0374 118a -7.0441 3.82
105a -14.7992 122a -5.5947 3.44
106a -14.3067 123a -5.4750 1.22
109a -13.1983 129a -4.7340 1.52
109a -13.1983 131a -4.4092 13.93
109a -13.1983 132a -4.2903 9.89

184 singlet∆E (eV): 8.21Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -17.2413 115a -7.9204 1.28
96a -17.2413 116a -7.6878 5.52
98a -16.6726 115a -7.9204 6.2
98a -16.6726 118a -7.0441 3.07
106a -14.3067 121a -5.8330 1.15
106a -14.3067 122a -5.5947 1.4
106a -14.3067 123a -5.4750 3.89
107a -13.6916 127a -4.7855 2.47
107a -13.6916 129a -4.7340 5.45
109a -13.1983 132a -4.2903 5.12

185 singlet∆E (eV): 8.21Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -17.2413 115a -7.9204 1.55
96a -17.2413 116a -7.6878 6.88
98a -16.6726 115a -7.9204 7.99
98a -16.6726 117a -7.1300 1.04
98a -16.6726 118a -7.0441 2.89
99a -16.4696 116a -7.6878 3.6
105a -14.7992 122a -5.5947 1.6
106a -14.3067 121a -5.8330 2.04
106a -14.3067 122a -5.5947 3
106a -14.3067 123a -5.4750 7.97

186 singlet∆E (eV): 8.23Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -17.6876 113a -8.5825 1.31
97a -16.9941 118a -7.0441 1.37
99a -16.4696 116a -7.6878 23.3
101a -16.0374 118a -7.0441 10
107a -13.6916 127a -4.7855 4.04
107a -13.6916 128a -4.7712 1.27
107a -13.6916 129a -4.7340 7.68
109a -13.1983 131a -4.4092 1.44
109a -13.1983 132a -4.2903 7.93
110a -12.9857 133a -4.0442 7.61

187 singlet∆E (eV): 8.24Osc. strength : 5.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -16.9941 115a -7.9204 2.31
97a -16.9941 116a -7.6878 1.01
97a -16.9941 117a -7.1300 2.22
98a -16.6726 115a -7.9204 1.22
99a -16.4696 116a -7.6878 6.39
100a -16.2860 117a -7.1300 1.74
104a -15.0558 121a -5.8330 3.49
104a -15.0558 123a -5.4750 1.14
105a -14.7992 121a -5.8330 1.96
105a -14.7992 122a -5.5947 10.27

188 singlet∆E (eV): 8.24Osc. strength : 1.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -16.4696 116a -7.6878 2.25
101a -16.0374 118a -7.0441 4.54
105a -14.7992 122a -5.5947 3.28
106a -14.3067 122a -5.5947 1.4
106a -14.3067 123a -5.4750 2.84
107a -13.6916 127a -4.7855 1.09
107a -13.6916 128a -4.7712 2.5
107a -13.6916 129a -4.7340 9.11
109a -13.1983 131a -4.4092 3.75
109a -13.1983 132a -4.2903 16.35

189 singlet∆E (eV): 8.25Osc. strength : 1.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -17.6876 113a -8.5825 5.5
94a -17.6876 114a -8.2319 1.15
96a -17.2413 116a -7.6878 3.27
97a -16.9941 115a -7.9204 3.49
97a -16.9941 117a -7.1300 1.74
97a -16.9941 118a -7.0441 1.86
98a -16.6726 115a -7.9204 2.41
98a -16.6726 118a -7.0441 2.27
100a -16.2860 117a -7.1300 2.61
101a -16.0374 118a -7.0441 2.41

190 singlet∆E (eV): 8.27Osc. strength : 8.40E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -17.2413 116a -7.6878 1.1
97a -16.9941 115a -7.9204 11.89
97a -16.9941 116a -7.6878 4.22
97a -16.9941 117a -7.1300 8.05
97a -16.9941 118a -7.0441 7.54
99a -16.4696 116a -7.6878 1.76
100a -16.2860 117a -7.1300 4.06
101a -16.0374 117a -7.1300 1.27
101a -16.0374 118a -7.0441 16.65
104a -15.0558 121a -5.8330 2.16

191 singlet∆E (eV): 8.28Osc. strength : 4.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -18.5253 113a -8.5825 1.07
91a -18.5253 114a -8.2319 2.6
92a -18.0465 114a -8.2319 2.03
93a -17.9593 113a -8.5825 1.43
94a -17.6876 113a -8.5825 34.55
94a -17.6876 114a -8.2319 4.45
96a -17.2413 113a -8.5825 10.61
96a -17.2413 114a -8.2319 2.08
96a -17.2413 116a -7.6878 1.25
99a -16.4696 116a -7.6878 1.49

192 singlet∆E (eV): 8.28Osc. strength : 9.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -17.6876 113a -8.5825 3.64
96a -17.2413 113a -8.5825 1.38
101a -16.0374 118a -7.0441 2.86
102a -15.5176 121a -5.8330 2.34
102a -15.5176 123a -5.4750 1.4
102a -15.5176 124a -5.3048 2.31
104a -15.0558 121a -5.8330 11.8
104a -15.0558 122a -5.5947 1.16
104a -15.0558 123a -5.4750 2.03
104a -15.0558 124a -5.3048 1.33

193 singlet∆E (eV): 8.29Osc. strength : 7.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -17.6876 113a -8.5825 6.31
96a -17.2413 113a -8.5825 2.37
96a -17.2413 116a -7.6878 2.65
97a -16.9941 115a -7.9204 1.52
102a -15.5176 121a -5.8330 1.73
102a -15.5176 124a -5.3048 1.46
104a -15.0558 121a -5.8330 8.45
104a -15.0558 123a -5.4750 1.45
104a -15.0558 124a -5.3048 1.31
105a -14.7992 122a -5.5947 2.76

194 singlet∆E (eV): 8.29Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -17.6876 113a -8.5825 1.88
97a -16.9941 115a -7.9204 2.77
97a -16.9941 116a -7.6878 1.62
97a -16.9941 117a -7.1300 3.14
99a -16.4696 116a -7.6878 1.21
101a -16.0374 117a -7.1300 1.09
101a -16.0374 118a -7.0441 10.21
104a -15.0558 121a -5.8330 1.02
105a -14.7992 123a -5.4750 1.42
108a -13.3322 131a -4.4092 3.07

195 singlet∆E (eV): 8.31Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -17.6876 113a -8.5825 2.46
97a -16.9941 115a -7.9204 7.55
97a -16.9941 116a -7.6878 3.45
97a -16.9941 117a -7.1300 9.07
98a -16.6726 115a -7.9204 1.06
98a -16.6726 118a -7.0441 3
99a -16.4696 116a -7.6878 3.95
99a -16.4696 117a -7.1300 1.94
101a -16.0374 118a -7.0441 27.42
104a -15.0558 121a -5.8330 1.38

196 singlet∆E (eV): 8.34Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -16.2860 117a -7.1300 2.97
108a -13.3322 132a -4.2903 1.44
109a -13.1983 132a -4.2903 1.61
109a -13.1983 135a -3.9278 1.96
110a -12.9857 132a -4.2903 1.02
110a -12.9857 133a -4.0442 4.56
110a -12.9857 134a -3.9792 3.58
110a -12.9857 135a -3.9278 10.41
110a -12.9857 136a -3.8257 7.43
111a -12.9743 132a -4.2903 8

197 singlet∆E (eV): 8.35Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -17.2413 116a -7.6878 1.22
97a -16.9941 115a -7.9204 4.04
97a -16.9941 118a -7.0441 2.46
98a -16.6726 116a -7.6878 2.32
99a -16.4696 118a -7.0441 1.25
100a -16.2860 117a -7.1300 57.24
100a -16.2860 118a -7.0441 1
100a -16.2860 119a -6.6556 1.4
104a -15.0558 120a -6.1112 1.07
106a -14.3067 123a -5.4750 1.2

198 singlet∆E (eV): 8.36Osc. strength : 2.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -16.9941 115a -7.9204 1.53
100a -16.2860 117a -7.1300 2.42
105a -14.7992 120a -6.1112 1.04
105a -14.7992 121a -5.8330 1.52
105a -14.7992 122a -5.5947 1.49
105a -14.7992 123a -5.4750 4.32
106a -14.3067 122a -5.5947 4.02
106a -14.3067 123a -5.4750 7.7
106a -14.3067 124a -5.3048 20.63
108a -13.3322 132a -4.2903 2.01

199 singlet∆E (eV): 8.36Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -16.9941 115a -7.9204 1.06
100a -16.2860 117a -7.1300 1.31
108a -13.3322 132a -4.2903 1.68
109a -13.1983 133a -4.0442 1.18
110a -12.9857 138a -3.6497 1.85
112a -12.8099 132a -4.2903 2.15
112a -12.8099 133a -4.0442 39.74
112a -12.8099 135a -3.9278 13.85
112a -12.8099 136a -3.8257 7.21
112a -12.8099 138a -3.6497 2.6

200 singlet∆E (eV): 8.37Osc. strength : 3.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -14.7992 123a -5.4750 3.22
106a -14.3067 122a -5.5947 3.88
106a -14.3067 123a -5.4750 4.48
106a -14.3067 124a -5.3048 18.6
108a -13.3322 132a -4.2903 16.69
108a -13.3322 134a -3.9792 1.51
109a -13.1983 132a -4.2903 1.68
109a -13.1983 135a -3.9278 1.08
109a -13.1983 136a -3.8257 1.12
109a -13.1983 138a -3.6497 1.84

Final results

Total Energy -2773.6853674 Eh
Final Single Point Energy -2773.62396548
Nuclear Repulsion 3231.40028588 Eh

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