GENERAL INFO

Title: /Principal_dataset/3l 3l-f__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328647
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C14H12N6O4S2
Calculation type: Single point
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 C21 1.646384
S2 C19 1.646531
C3 H38 1.109016
C3 O37 1.208545
C3 C11 1.446068
N4 C22 1.334155
N4 H29 1.029527
N4 H28 1.004405
N5 C16 1.341455
N5 H31 1.004348
N5 H30 1.025211
O6 C25 1.233038
O7 C15 1.231470
C8 C14 1.507961
C8 H34 1.096822
C8 C12 1.495141
C8 C24 1.506139
C9 C10 1.412043
C9 H35 1.078238
C9 C11 1.363786
C10 C12 1.364667
C10 H36 1.077290
C11 O13 1.363345
C12 O13 1.339260
C14 C15 1.420510
C14 C16 1.377538
C15 N17 1.392274
C16 N18 1.369939
N17 H33 1.009701
N17 C19 1.352137
N18 H27 1.008227
N18 C19 1.365152
N20 C22 1.372982
N20 C21 1.364275
N20 H26 1.008305
C21 N23 1.352121
C22 C24 1.380517
N23 C25 1.390594
N23 H32 1.009520
C24 C25 1.423350

Total SCF energy

Value Units
Total Energy -1965.20062434 Eh
Nuclear Repulsion 2668.29812868 Eh
Electronic Energy -4633.49875302 Eh
One Electron Energy -7999.79076299 Eh
Two Electron Energy 3366.29200997 Eh
Potential Energy -3923.27623201 Eh
Kinetic Energy 1958.07560767 Eh
Virial Ratio 2.00363879

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.28630 2.11118 -0.17512
y 0.97126 -2.37616 -1.40490
z 1.92120 -2.43332 -0.51212
μ [Debye] 3.82680

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 -72.220816 0.00 0 0.0000
1 singlet -72.081290 3.80 30622 326.563 1.62E-04 1.28E-03 2.45E-03 -4.16E-02 4.17E-02
2 singlet -72.076113 3.94 31758 314.880 1.74E-04 -2.46E-02 3.29E-02 1.08E-02 4.25E-02
3 singlet -72.075884 3.94 31809 314.382 3.01E-05 -8.49E-04 1.12E-02 -1.35E-02 1.76E-02
4 singlet -72.067275 4.18 33698 296.754 1.49E-02 -2.53E-01 2.01E-01 2.02E-01 3.81E-01
5 singlet -72.059430 4.39 35420 282.329 3.09E-01 -1.63 -3.88E-01 -2.37E-01 1.69
6 singlet -72.057761 4.44 35786 279.440 1.20E-02 3.32E-01 -1.06E-02 -1.17E-02 3.32E-01
7 singlet -72.051010 4.62 37268 268.330 1.41E-01 -2.99E-02 9.47E-01 5.90E-01 1.11
8 singlet -72.049895 4.65 37513 266.579 5.44E-02 6.71E-01 -1.58E-01 -4.17E-02 6.91E-01
9 singlet -72.049064 4.67 37695 265.289 1.38E-02 3.40E-04 2.07E-02 -3.47E-01 3.48E-01
10 singlet -72.047318 4.72 38078 262.620 9.84E-03 5.44E-03 9.77E-02 2.74E-01 2.91E-01
11 singlet -72.047000 4.73 38148 262.140 9.69E-02 -1.46E-01 -7.82E-01 -4.50E-01 9.14E-01
12 singlet -72.045981 4.76 38372 260.612 5.21E-02 2.15E-01 5.75E-01 -2.64E-01 6.69E-01
13 singlet -72.044442 4.80 38709 258.337 8.24E-04 -6.85E-02 -8.77E-03 4.72E-02 8.37E-02
14 singlet -72.044134 4.81 38777 257.888 9.33E-03 1.94E-01 1.96E-01 -4.94E-02 2.81E-01
15 singlet -72.042851 4.84 39059 256.027 1.08E-03 4.37E-02 8.51E-02 -1.00E-03 9.57E-02
16 singlet -72.039963 4.92 39693 251.939 5.33E-02 -6.59E-01 8.52E-02 -1.15E-02 6.64E-01
17 singlet -72.039042 4.95 39895 250.663 4.92E-03 1.96E-01 -3.94E-02 2.41E-02 2.01E-01
18 singlet -72.038337 4.97 40049 249.695 2.61E-01 4.07E-01 1.17 7.71E-01 1.46
19 singlet -72.037510 4.99 40231 248.569 2.00E-01 -3.89E-01 -1.03 -6.47E-01 1.28
20 singlet -72.036523 5.01 40447 247.237 1.04E-02 -2.48E-01 -1.12E-01 1.02E-01 2.91E-01
21 singlet -72.034182 5.08 40961 244.136 1.60E-03 -9.13E-02 -4.57E-02 4.98E-02 1.13E-01
22 singlet -72.032777 5.12 41270 242.311 6.79E-04 -5.06E-02 -5.32E-02 4.55E-03 7.36E-02
23 singlet -72.031386 5.15 41575 240.532 1.06E-02 -1.25E-01 2.51E-01 -7.36E-02 2.90E-01
24 singlet -72.031260 5.16 41603 240.372 6.29E-02 -2.68E-01 -6.34E-01 -1.51E-01 7.05E-01
25 singlet -72.029996 5.19 41880 238.780 1.86E-01 1.17 2.75E-01 2.80E-02 1.21
26 singlet -72.029089 5.22 42079 237.650 2.49E-02 -1.75E-01 -3.47E-01 -2.08E-01 4.41E-01
27 singlet -72.027656 5.26 42393 235.888 2.49E-02 -2.68E-01 3.33E-01 1.02E-01 4.39E-01
28 singlet -72.024835 5.33 43013 232.492 2.02E-02 -9.90E-03 -2.80E-01 2.76E-01 3.93E-01
29 singlet -72.024137 5.35 43166 231.667 3.20E-02 -2.91E-01 1.84E-01 -3.53E-01 4.94E-01
30 singlet -72.023821 5.36 43235 231.296 1.52E-03 -6.28E-02 6.61E-02 5.72E-02 1.07E-01
31 singlet -72.021824 5.41 43673 228.974 1.09E-03 -1.55E-02 4.34E-02 -7.84E-02 9.10E-02
32 singlet -72.021082 5.43 43836 228.123 1.09E-02 -2.32E-01 3.86E-02 1.63E-01 2.86E-01
33 singlet -72.019501 5.48 44183 226.332 3.50E-01 1.41 7.69E-01 3.51E-03 1.61
34 singlet -72.019001 5.49 44293 225.771 1.34E-03 6.89E-02 1.13E-02 -7.15E-02 1.00E-01
35 singlet -72.018057 5.52 44500 224.720 2.52E-02 3.88E-01 1.72E-01 -7.90E-02 4.32E-01
36 singlet -72.015938 5.57 44965 222.396 5.84E-03 -9.58E-02 1.08E-01 1.47E-01 2.06E-01
37 singlet -72.015668 5.58 45025 222.103 8.34E-05 1.31E-02 -1.98E-02 6.40E-03 2.46E-02
38 singlet -72.014443 5.62 45293 220.785 1.02E-03 2.40E-02 4.63E-02 -6.84E-02 8.61E-02
39 singlet -72.013688 5.64 45459 219.979 7.05E-03 -1.76E-02 -1.74E-01 -1.42E-01 2.26E-01
40 singlet -72.011907 5.68 45850 218.104 5.97E-02 2.65E-01 -2.98E-01 -5.18E-01 6.54E-01
41 singlet -72.010575 5.72 46142 216.723 4.77E-03 -1.80E-01 3.41E-02 1.42E-02 1.84E-01
42 singlet -72.009302 5.76 46422 215.418 1.29E-03 5.63E-02 1.17E-02 -7.66E-02 9.59E-02
43 singlet -72.008684 5.77 46557 214.791 5.29E-03 -1.83E-01 -4.35E-02 4.42E-02 1.93E-01
44 singlet -72.007302 5.81 46861 213.401 8.62E-04 -3.40E-02 4.25E-03 -6.98E-02 7.78E-02
45 singlet -72.007182 5.81 46887 213.281 1.87E-03 -2.53E-03 -9.40E-02 -6.55E-02 1.14E-01
46 singlet -72.006904 5.82 46948 213.004 8.08E-03 -1.62E-01 2.00E-02 1.72E-01 2.38E-01
47 singlet -72.006111 5.84 47122 212.217 2.53E-03 2.75E-02 4.55E-03 -1.30E-01 1.33E-01
48 singlet -72.006049 5.84 47136 212.156 6.87E-03 8.20E-02 1.94E-01 5.86E-02 2.19E-01
49 singlet -72.005884 5.85 47172 211.993 1.32E-02 2.22E-01 1.87E-01 -8.76E-02 3.03E-01
50 singlet -72.004955 5.87 47376 211.080 2.13E-02 -3.28E-01 -1.97E-01 -3.49E-02 3.84E-01
51 singlet -72.002267 5.95 47966 208.484 5.53E-03 -1.51E-01 -1.20E-01 -2.48E-02 1.94E-01
52 singlet -72.001865 5.96 48054 208.101 1.81E-03 -8.25E-03 8.79E-02 -6.82E-02 1.11E-01
53 singlet -72.001156 5.98 48210 207.429 1.79E-02 3.31E-01 9.28E-02 -6.40E-02 3.50E-01
54 singlet -71.999850 6.01 48496 206.203 1.66E-02 -1.15E-01 -3.10E-01 -6.06E-02 3.36E-01
55 singlet -71.999405 6.02 48594 205.789 1.46E-01 6.16E-01 -4.80E-01 6.19E-01 9.97E-01
56 singlet -71.998447 6.05 48804 204.903 4.79E-03 -8.50E-02 -6.55E-02 -1.44E-01 1.79E-01
57 singlet -71.997527 6.08 49006 204.058 2.35E-02 3.08E-01 2.46E-01 -4.99E-02 3.98E-01
58 singlet -71.995834 6.12 49378 202.523 7.51E-03 -1.53E-01 -1.79E-02 -1.61E-01 2.23E-01
59 singlet -71.995685 6.13 49410 202.389 1.28E-02 2.09E-01 -1.83E-01 8.98E-02 2.92E-01
60 singlet -71.995002 6.14 49560 201.777 1.14E-02 2.12E-01 1.14E-01 1.34E-01 2.76E-01
61 singlet -71.994691 6.15 49629 201.499 6.32E-02 -5.00E-01 2.51E-01 -3.25E-01 6.47E-01
62 singlet -71.994258 6.16 49724 201.114 5.59E-03 7.59E-02 -1.76E-01 -8.14E-03 1.92E-01
63 singlet -71.994090 6.17 49760 200.965 1.89E-03 2.49E-02 -4.68E-02 -9.85E-02 1.11E-01
64 singlet -71.993687 6.18 49849 200.608 1.46E-02 2.33E-02 1.01E-01 -2.93E-01 3.11E-01
65 singlet -71.992310 6.22 50151 199.399 1.46E-02 3.70E-02 2.37E-01 1.96E-01 3.10E-01
66 singlet -71.991346 6.24 50363 198.562 2.40E-03 2.74E-02 -6.70E-02 -1.02E-01 1.25E-01
67 singlet -71.991211 6.25 50392 198.445 2.43E-03 -1.04E-01 -5.00E-04 -7.02E-02 1.26E-01
68 singlet -71.991018 6.25 50435 198.278 1.90E-02 9.02E-02 3.36E-01 -5.38E-02 3.52E-01
69 singlet -71.987700 6.34 51163 195.456 1.41E-02 -2.55E-01 1.59E-01 2.62E-02 3.01E-01
70 singlet -71.986955 6.36 51326 194.833 2.25E-03 -9.42E-02 7.17E-02 -2.04E-02 1.20E-01
71 singlet -71.986279 6.38 51475 194.272 3.09E-03 9.30E-02 6.50E-02 -8.32E-02 1.40E-01
72 singlet -71.985868 6.39 51565 193.933 8.16E-04 6.40E-02 -1.12E-02 3.13E-02 7.21E-02
73 singlet -71.985798 6.40 51580 193.874 1.56E-04 1.32E-02 -2.67E-02 1.04E-02 3.16E-02
74 singlet -71.985146 6.41 51723 193.338 6.29E-04 2.77E-02 -5.61E-02 8.94E-03 6.32E-02
75 singlet -71.984519 6.43 51861 192.825 4.96E-04 -9.70E-03 -3.02E-02 -4.62E-02 5.61E-02
76 singlet -71.983799 6.45 52019 192.239 3.90E-03 2.73E-02 1.42E-01 5.96E-02 1.57E-01
77 singlet -71.983505 6.46 52084 192.001 9.55E-03 5.60E-02 1.68E-01 -1.69E-01 2.45E-01
78 singlet -71.983054 6.47 52183 191.637 2.27E-03 -1.02E-01 4.52E-02 4.14E-02 1.19E-01
79 singlet -71.982738 6.48 52252 191.382 9.23E-03 -1.62E-01 -7.23E-02 -1.63E-01 2.41E-01
80 singlet -71.982063 6.50 52400 190.841 1.43E-02 1.57E-01 2.55E-01 -2.12E-02 3.00E-01
81 singlet -71.980804 6.53 52676 189.841 1.57E-03 4.40E-02 2.10E-02 -8.63E-02 9.91E-02
82 singlet -71.980521 6.54 52739 189.617 3.74E-03 6.16E-02 -1.11E-01 -8.42E-02 1.52E-01
83 singlet -71.980244 6.55 52799 189.399 5.85E-03 9.01E-02 -1.05E-01 1.30E-01 1.91E-01
84 singlet -71.979529 6.57 52956 188.837 1.01E-03 -6.28E-02 4.87E-02 3.36E-03 7.96E-02
85 singlet -71.979311 6.57 53004 188.667 3.41E-03 -6.41E-02 1.30E-01 1.46E-03 1.45E-01
86 singlet -71.978857 6.58 53104 188.313 2.59E-03 7.70E-02 -9.47E-02 -3.42E-02 1.26E-01
87 singlet -71.978761 6.59 53125 188.238 1.39E-03 1.51E-02 4.33E-02 -8.08E-02 9.29E-02
88 singlet -71.977663 6.62 53366 187.388 3.34E-04 2.35E-02 -2.49E-02 -2.97E-02 4.53E-02
89 singlet -71.976928 6.64 53527 186.824 1.40E-04 -2.87E-03 2.84E-02 -7.15E-03 2.94E-02
90 singlet -71.976311 6.65 53663 186.352 1.61E-02 2.72E-03 2.27E-01 2.17E-01 3.14E-01
91 singlet -71.975790 6.67 53777 185.956 1.12E-02 5.61E-02 -8.86E-02 -2.40E-01 2.62E-01
92 singlet -71.975227 6.68 53900 185.530 4.61E-03 -4.21E-02 5.53E-02 -1.52E-01 1.67E-01
93 singlet -71.974857 6.69 53981 185.251 2.31E-02 1.67E-01 -2.81E-01 1.83E-01 3.75E-01
94 singlet -71.974061 6.71 54156 184.652 1.21E-02 3.07E-02 2.69E-01 1.85E-02 2.72E-01
95 singlet -71.973800 6.72 54214 184.458 6.25E-03 1.99E-02 1.82E-01 -6.67E-02 1.94E-01
96 singlet -71.973425 6.73 54296 184.178 3.72E-04 3.08E-02 2.82E-02 2.25E-02 4.75E-02
97 singlet -71.973209 6.74 54343 184.017 5.59E-03 1.13E-01 -1.34E-01 5.43E-02 1.84E-01
98 singlet -71.972334 6.76 54535 183.370 5.62E-03 3.91E-02 2.14E-02 1.78E-01 1.84E-01
99 singlet -71.972111 6.77 54584 183.205 5.37E-03 -1.75E-01 -2.26E-02 -3.44E-02 1.80E-01
100 singlet -71.971872 6.77 54637 183.029 1.68E-02 -6.54E-02 2.98E-01 -8.97E-02 3.18E-01
101 singlet -71.971678 6.78 54679 182.886 3.18E-03 -7.88E-02 1.09E-01 -3.25E-02 1.38E-01
102 singlet -71.971653 6.78 54685 182.869 3.33E-03 9.23E-03 -2.28E-03 -1.41E-01 1.41E-01
103 singlet -71.971046 6.80 54818 182.424 6.48E-03 -1.73E-01 -6.07E-02 7.10E-02 1.97E-01
104 singlet -71.970634 6.81 54908 182.124 9.30E-03 -2.23E-01 -7.26E-02 -1.92E-02 2.36E-01
105 singlet -71.970602 6.81 54915 182.100 1.63E-02 -2.60E-01 1.60E-01 6.88E-02 3.13E-01
106 singlet -71.970140 6.82 55017 181.765 2.82E-02 -2.76E-01 -3.03E-01 -1.91E-02 4.11E-01
107 singlet -71.969699 6.83 55114 181.445 1.10E-03 7.31E-02 5.34E-03 3.49E-02 8.13E-02
108 singlet -71.969579 6.84 55140 181.359 8.08E-03 -1.47E-01 1.58E-01 -3.81E-02 2.19E-01
109 singlet -71.969502 6.84 55157 181.303 7.50E-03 -2.31E-02 -4.06E-02 2.06E-01 2.11E-01
110 singlet -71.969050 6.85 55256 180.978 6.06E-03 3.23E-02 -1.46E-01 -1.17E-01 1.90E-01
111 singlet -71.968736 6.86 55325 180.752 1.26E-01 7.05E-01 3.99E-01 -3.05E-01 8.66E-01
112 singlet -71.968372 6.87 55405 180.491 8.21E-03 -1.40E-01 -1.52E-01 -7.56E-02 2.20E-01
113 singlet -71.968225 6.87 55437 180.387 3.62E-02 3.73E-01 2.02E-01 -1.86E-01 4.63E-01
114 singlet -71.967869 6.88 55515 180.133 2.68E-03 6.90E-02 4.42E-02 9.57E-02 1.26E-01
115 singlet -71.967619 6.89 55570 179.955 8.01E-03 2.12E-01 2.06E-03 -4.94E-02 2.17E-01
116 singlet -71.966962 6.91 55714 179.489 1.12E-02 -1.10E-01 -1.64E-01 -1.64E-01 2.57E-01
117 singlet -71.966403 6.92 55837 179.094 8.76E-04 -6.67E-02 1.23E-02 2.35E-02 7.19E-02
118 singlet -71.965976 6.93 55931 178.794 2.20E-02 2.08E-01 -2.22E-02 -2.92E-01 3.60E-01
119 singlet -71.964305 6.98 56297 177.630 3.92E-02 2.09E-01 2.09E-01 -3.76E-01 4.78E-01
120 singlet -71.963905 6.99 56385 177.353 2.21E-02 -1.20E-01 3.12E-01 -1.31E-01 3.59E-01
121 singlet -71.962978 7.02 56589 176.716 7.68E-02 -1.03E-01 -5.65E-01 3.41E-01 6.68E-01
122 singlet -71.962863 7.02 56614 176.637 7.75E-03 -9.84E-02 1.85E-01 -3.32E-02 2.12E-01
123 singlet -71.962406 7.03 56714 176.325 2.25E-02 -2.99E-01 1.87E-01 -7.74E-02 3.61E-01
124 singlet -71.961449 7.06 56924 175.674 6.74E-03 -1.79E-01 4.54E-02 6.73E-02 1.97E-01
125 singlet -71.961262 7.06 56965 175.547 3.17E-02 2.41E-02 7.48E-02 -4.20E-01 4.28E-01
126 singlet -71.960875 7.07 57050 175.286 1.29E-04 -2.49E-02 -1.02E-02 -4.64E-03 2.73E-02
127 singlet -71.960226 7.09 57193 174.849 3.22E-01 -3.93E-01 1.01 -8.26E-01 1.36
128 singlet -71.959534 7.11 57345 174.386 9.17E-03 -1.05E-01 -4.21E-02 -1.99E-01 2.29E-01
129 singlet -71.959188 7.12 57421 174.155 7.04E-03 8.27E-02 -1.01E-01 -1.52E-01 2.00E-01
130 singlet -71.958824 7.13 57500 173.913 5.44E-02 1.52E-01 -3.67E-01 3.91E-01 5.58E-01
131 singlet -71.958252 7.14 57626 173.535 9.91E-03 -3.53E-02 9.57E-03 -2.35E-01 2.37E-01
132 singlet -71.958079 7.15 57664 173.421 2.80E-02 -1.53E-01 -8.04E-02 -3.60E-01 4.00E-01
133 singlet -71.957582 7.16 57773 173.093 1.23E-01 7.25E-02 5.54E-01 -6.25E-01 8.39E-01
134 singlet -71.957425 7.17 57807 172.990 7.00E-02 -4.16E-01 4.54E-01 1.35E-01 6.31E-01
135 singlet -71.956726 7.19 57961 172.532 1.63E-02 2.02E-02 2.77E-01 -1.23E-01 3.04E-01
136 singlet -71.956016 7.21 58117 172.069 3.09E-02 -6.40E-02 -2.61E-01 3.20E-01 4.18E-01
137 singlet -71.955711 7.21 58184 171.872 1.90E-01 4.22E-01 -9.20E-01 2.23E-01 1.03
138 singlet -71.955234 7.23 58288 171.563 2.85E-02 -2.18E-01 3.22E-01 -9.47E-02 4.01E-01
139 singlet -71.955206 7.23 58294 171.545 2.02E-02 -1.11E-01 2.31E-01 -2.19E-01 3.38E-01
140 singlet -71.954898 7.24 58362 171.346 2.52E-03 -8.01E-02 -4.62E-02 -7.51E-02 1.19E-01
141 singlet -71.954593 7.24 58429 171.150 3.89E-02 2.35E-01 -3.90E-01 1.08E-01 4.68E-01
142 singlet -71.954250 7.25 58504 170.930 1.50E-02 1.17E-01 -4.67E-02 -2.61E-01 2.90E-01
143 singlet -71.953655 7.27 58635 170.549 1.88E-02 -9.26E-02 2.88E-01 -1.20E-01 3.25E-01
144 singlet -71.953172 7.28 58741 170.241 1.55E-02 3.97E-02 -2.32E-01 1.77E-01 2.95E-01
145 singlet -71.952694 7.30 58846 169.938 3.93E-03 1.24E-01 8.02E-02 3.12E-03 1.48E-01
146 singlet -71.952307 7.31 58931 169.693 1.18E-02 -2.71E-02 -2.05E-01 1.53E-01 2.57E-01
147 singlet -71.951715 7.32 59061 169.320 8.12E-03 1.08E-01 1.37E-01 -1.20E-01 2.12E-01
148 singlet -71.951362 7.33 59138 169.098 3.49E-02 -2.44E-01 2.57E-01 -2.61E-01 4.40E-01
149 singlet -71.951151 7.34 59184 168.965 3.42E-03 -7.81E-02 1.03E-01 -4.71E-02 1.38E-01
150 singlet -71.950720 7.35 59279 168.696 2.76E-03 1.22E-01 -6.30E-03 2.00E-02 1.23E-01
151 singlet -71.950566 7.35 59313 168.599 8.65E-03 1.80E-01 2.22E-02 1.22E-01 2.19E-01
152 singlet -71.950347 7.36 59361 168.463 2.94E-02 -2.73E-01 -2.94E-01 4.70E-02 4.04E-01
153 singlet -71.950079 7.37 59420 168.296 7.70E-03 8.90E-02 -1.68E-01 7.96E-02 2.06E-01
154 singlet -71.949803 7.37 59480 168.124 2.65E-02 -2.20E-01 2.93E-01 -1.09E-01 3.83E-01
155 singlet -71.949776 7.38 59486 168.108 8.42E-02 -4.42E-01 2.88E-01 -4.33E-01 6.82E-01
156 singlet -71.949071 7.39 59641 167.672 2.33E-03 -9.20E-02 -2.54E-02 6.16E-02 1.13E-01
157 singlet -71.948662 7.41 59731 167.420 8.67E-03 -1.26E-01 -1.48E-01 9.83E-02 2.18E-01
158 singlet -71.948349 7.41 59799 167.228 1.45E-02 1.32E-01 1.38E-03 2.49E-01 2.82E-01
159 singlet -71.948277 7.42 59815 167.183 1.23E-02 -1.88E-01 -1.74E-01 4.49E-02 2.60E-01
160 singlet -71.947903 7.43 59897 166.954 6.47E-03 -1.49E-01 -8.73E-02 -7.49E-02 1.88E-01
161 singlet -71.947121 7.45 60069 166.477 2.50E-03 6.12E-02 8.59E-02 -5.11E-02 1.17E-01
162 singlet -71.947061 7.45 60082 166.441 4.54E-03 1.45E-01 -5.81E-02 1.87E-02 1.57E-01
163 singlet -71.946866 7.45 60125 166.323 7.18E-03 -1.64E-01 -9.83E-02 4.98E-02 1.98E-01
164 singlet -71.946467 7.47 60212 166.081 1.60E-02 -1.21E-01 2.35E-01 -1.32E-01 2.96E-01
165 singlet -71.946192 7.47 60273 165.914 3.79E-03 7.30E-02 4.08E-02 -1.17E-01 1.44E-01
166 singlet -71.945657 7.49 60390 165.591 2.83E-02 2.80E-01 2.72E-01 -4.41E-02 3.92E-01
167 singlet -71.945044 7.50 60525 165.224 1.10E-02 -1.79E-01 1.58E-01 -4.95E-02 2.44E-01
168 singlet -71.944851 7.51 60567 165.108 5.22E-03 1.30E-01 9.49E-04 1.06E-01 1.68E-01
169 singlet -71.944709 7.51 60598 165.023 1.56E-02 -2.49E-01 1.69E-02 -1.48E-01 2.91E-01
170 singlet -71.944315 7.52 60685 164.788 6.04E-03 4.51E-02 -1.71E-01 3.71E-02 1.81E-01
171 singlet -71.943651 7.54 60831 164.393 1.06E-03 -2.29E-02 5.26E-02 -4.95E-02 7.58E-02
172 singlet -71.943487 7.55 60866 164.296 8.07E-03 -1.13E-01 -1.23E-01 -1.24E-01 2.09E-01
173 singlet -71.943293 7.55 60909 164.181 1.04E-02 1.34E-01 1.66E-01 -1.02E-01 2.37E-01
174 singlet -71.942865 7.56 61003 163.928 5.47E-03 -8.96E-02 7.63E-02 1.25E-01 1.71E-01
175 singlet -71.942308 7.58 61125 163.600 4.52E-04 -3.87E-02 -2.17E-02 2.14E-02 4.93E-02
176 singlet -71.942048 7.59 61182 163.448 1.80E-02 -2.90E-01 -9.41E-02 6.45E-02 3.11E-01
177 singlet -71.941525 7.60 61297 163.141 6.15E-03 1.47E-01 9.89E-02 3.80E-02 1.81E-01
178 singlet -71.940956 7.62 61422 162.810 1.32E-02 -2.59E-01 -4.72E-02 -3.64E-02 2.66E-01
179 singlet -71.940437 7.63 61536 162.509 2.08E-02 -4.92E-02 -3.13E-01 1.03E-01 3.33E-01
180 singlet -71.940108 7.64 61608 162.318 7.18E-03 8.57E-02 -1.09E-01 1.37E-01 1.95E-01
181 singlet -71.939001 7.67 61851 161.680 7.99E-04 -4.81E-02 3.63E-02 -2.47E-02 6.52E-02
182 singlet -71.938948 7.67 61863 161.650 2.09E-03 -3.75E-02 2.15E-02 9.62E-02 1.05E-01
183 singlet -71.938302 7.69 62004 161.281 1.47E-02 -2.16E-01 -1.43E-01 1.05E-01 2.80E-01
184 singlet -71.937017 7.72 62286 160.550 5.27E-03 1.35E-01 9.78E-02 -7.44E-03 1.67E-01
185 singlet -71.936689 7.73 62358 160.365 6.98E-04 5.26E-02 3.00E-02 -4.10E-03 6.07E-02
186 singlet -71.936677 7.73 62361 160.358 1.38E-02 2.45E-01 -3.96E-02 -1.05E-01 2.70E-01
187 singlet -71.936305 7.74 62443 160.149 2.45E-02 -1.99E-01 1.86E-02 -2.99E-01 3.59E-01
188 singlet -71.935889 7.75 62534 159.915 6.26E-03 1.54E-01 -7.87E-02 -5.43E-02 1.81E-01
189 singlet -71.935660 7.76 62584 159.786 4.17E-03 -5.30E-02 -1.06E-01 -8.82E-02 1.48E-01
190 singlet -71.935533 7.76 62612 159.715 1.52E-02 2.82E-01 -6.93E-03 -1.19E-02 2.83E-01
191 singlet -71.935233 7.77 62678 159.547 4.41E-03 -1.47E-01 2.53E-03 -3.72E-02 1.52E-01
192 singlet -71.935212 7.77 62683 159.535 9.78E-03 -1.18E-01 -1.42E-01 1.30E-01 2.26E-01
193 singlet -71.934090 7.80 62929 158.912 7.98E-04 1.74E-02 6.22E-02 -8.00E-05 6.46E-02
194 singlet -71.933940 7.81 62962 158.828 1.50E-03 -8.04E-03 -8.79E-02 8.46E-03 8.87E-02
195 singlet -71.933636 7.81 63029 158.660 9.09E-03 1.08E-01 1.68E-01 -8.56E-02 2.17E-01
196 singlet -71.933510 7.82 63056 158.591 1.30E-02 1.81E-02 1.98E-01 -1.68E-01 2.60E-01
197 singlet -71.933360 7.82 63089 158.508 6.06E-02 -4.35E-01 -3.54E-01 3.16E-02 5.62E-01
198 singlet -71.933198 7.83 63125 158.418 6.51E-03 -5.45E-02 2.58E-02 -1.74E-01 1.84E-01
199 singlet -71.932637 7.84 63248 158.110 7.54E-03 -1.60E-01 -6.93E-02 -9.28E-02 1.98E-01
200 singlet -71.932225 7.85 63338 157.884 1.73E-02 1.93E-01 2.17E-01 -7.09E-02 2.99E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.80Osc. strength : 1.62E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.5118 101a -1.7709 91.34
95a -7.5118 102a -1.5410 2.11
96a -7.1158 101a -1.7709 1.01

2 singlet∆E (eV): 3.94Osc. strength : 1.74E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.0214 102a -1.5410 1.45
97a -7.0214 103a -1.3730 4.19
97a -7.0214 104a -1.2953 3.04
98a -6.9848 101a -1.7709 4.99
98a -6.9848 102a -1.5410 34.27
98a -6.9848 103a -1.3730 21.97
98a -6.9848 104a -1.2953 14.49
99a -6.8794 102a -1.5410 6.18
99a -6.8794 103a -1.3730 3.07
99a -6.8794 104a -1.2953 2.05

3 singlet∆E (eV): 3.94Osc. strength : 3.01E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.0214 101a -1.7709 1.68
97a -7.0214 102a -1.5410 62.86
97a -7.0214 103a -1.3730 13.4
97a -7.0214 104a -1.2953 10.49
98a -6.9848 103a -1.3730 4.29
98a -6.9848 104a -1.2953 2.91
99a -6.8794 103a -1.3730 1.04

4 singlet∆E (eV): 4.18Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.6119 101a -1.7709 1.52
99a -6.8794 101a -1.7709 1.04
100a -6.6145 101a -1.7709 95.77

5 singlet∆E (eV): 4.39Osc. strength : 3.09E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.6119 102a -1.5410 2.62
100a -6.6145 102a -1.5410 93.56

6 singlet∆E (eV): 4.44Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.1158 105a -1.0151 1.25
100a -6.6145 103a -1.3730 46.89
100a -6.6145 104a -1.2953 45.74

7 singlet∆E (eV): 4.62Osc. strength : 1.41E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.9668 101a -1.7709 1.78
95a -7.5118 101a -1.7709 1.02
96a -7.1158 101a -1.7709 22.77
98a -6.9848 101a -1.7709 2.37
99a -6.8794 101a -1.7709 63.95
99a -6.8794 102a -1.5410 1.89
100a -6.6145 103a -1.3730 1.34

8 singlet∆E (eV): 4.65Osc. strength : 5.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -6.9848 102a -1.5410 1.75
99a -6.8794 102a -1.5410 23.4
99a -6.8794 103a -1.3730 9.26
99a -6.8794 104a -1.2953 6.53
100a -6.6145 103a -1.3730 25.3
100a -6.6145 104a -1.2953 27.69

9 singlet∆E (eV): 4.67Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.6119 105a -1.0151 1.16
98a -6.9848 101a -1.7709 3.03
98a -6.9848 105a -1.0151 1.85
99a -6.8794 102a -1.5410 1.68
99a -6.8794 103a -1.3730 37.88
99a -6.8794 104a -1.2953 29.55
100a -6.6145 103a -1.3730 6.24
100a -6.6145 104a -1.2953 7.71
100a -6.6145 105a -1.0151 3.97

10 singlet∆E (eV): 4.72Osc. strength : 9.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.1158 102a -1.5410 1.93
98a -6.9848 101a -1.7709 65.93
98a -6.9848 102a -1.5410 1.49
98a -6.9848 103a -1.3730 2.5
99a -6.8794 101a -1.7709 4.21
99a -6.8794 102a -1.5410 10.51
99a -6.8794 104a -1.2953 1.15
100a -6.6145 103a -1.3730 4.12
100a -6.6145 104a -1.2953 3.24

11 singlet∆E (eV): 4.73Osc. strength : 9.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.1158 101a -1.7709 16.75
96a -7.1158 102a -1.5410 5.17
98a -6.9848 101a -1.7709 12.29
98a -6.9848 102a -1.5410 6.09
99a -6.8794 101a -1.7709 1.02
99a -6.8794 102a -1.5410 37.6
99a -6.8794 103a -1.3730 1.84
100a -6.6145 103a -1.3730 6.22
100a -6.6145 104a -1.2953 5.06

12 singlet∆E (eV): 4.76Osc. strength : 5.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.9668 103a -1.3730 1.09
93a -7.9668 104a -1.2953 1.01
94a -7.6119 105a -1.0151 1.11
96a -7.1158 103a -1.3730 6.11
96a -7.1158 104a -1.2953 7.82
97a -7.0214 105a -1.0151 1.55
98a -6.9848 101a -1.7709 2.27
98a -6.9848 103a -1.3730 3.57
98a -6.9848 104a -1.2953 8.08
98a -6.9848 105a -1.0151 1.81

13 singlet∆E (eV): 4.80Osc. strength : 8.24E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.0214 101a -1.7709 10.72
97a -7.0214 103a -1.3730 12.63
97a -7.0214 104a -1.2953 17.51
97a -7.0214 105a -1.0151 3.33
98a -6.9848 101a -1.7709 1.31
98a -6.9848 103a -1.3730 11.82
98a -6.9848 104a -1.2953 15.79
98a -6.9848 105a -1.0151 10.52
99a -6.8794 103a -1.3730 1.14
99a -6.8794 105a -1.0151 7.52

14 singlet∆E (eV): 4.81Osc. strength : 9.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.0214 101a -1.7709 24.8
97a -7.0214 102a -1.5410 1.16
97a -7.0214 103a -1.3730 7.84
97a -7.0214 104a -1.2953 8.97
97a -7.0214 105a -1.0151 7.14
98a -6.9848 103a -1.3730 14.73
98a -6.9848 104a -1.2953 11.93
98a -6.9848 105a -1.0151 2.37
99a -6.8794 103a -1.3730 6.27
100a -6.6145 105a -1.0151 9.57

15 singlet∆E (eV): 4.84Osc. strength : 1.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.0214 101a -1.7709 60.27
97a -7.0214 103a -1.3730 8.81
97a -7.0214 104a -1.2953 17.16
97a -7.0214 105a -1.0151 6.47
98a -6.9848 103a -1.3730 1.21
99a -6.8794 103a -1.3730 1.46

16 singlet∆E (eV): 4.92Osc. strength : 5.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.1158 101a -1.7709 1.46
96a -7.1158 102a -1.5410 5.78
96a -7.1158 103a -1.3730 1.3
97a -7.0214 104a -1.2953 1.1
98a -6.9848 102a -1.5410 1.38
98a -6.9848 104a -1.2953 5.93
99a -6.8794 102a -1.5410 1.13
99a -6.8794 103a -1.3730 25.59
99a -6.8794 104a -1.2953 44.64
100a -6.6145 105a -1.0151 3.87

17 singlet∆E (eV): 4.95Osc. strength : 4.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.6119 105a -1.0151 1.22
96a -7.1158 103a -1.3730 39.51
96a -7.1158 104a -1.2953 29.16
98a -6.9848 104a -1.2953 1.54
98a -6.9848 105a -1.0151 3.39
99a -6.8794 105a -1.0151 3.76
100a -6.6145 105a -1.0151 13.03
100a -6.6145 106a -0.8144 2.16

18 singlet∆E (eV): 4.97Osc. strength : 2.61E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.1158 101a -1.7709 12.37
96a -7.1158 102a -1.5410 28.38
96a -7.1158 105a -1.0151 1.11
96a -7.1158 107a -0.6754 1.3
98a -6.9848 101a -1.7709 1.84
99a -6.8794 101a -1.7709 5.48
99a -6.8794 104a -1.2953 1.05
99a -6.8794 105a -1.0151 2.32
100a -6.6145 106a -0.8144 34.19
100a -6.6145 107a -0.6754 1.22

19 singlet∆E (eV): 4.99Osc. strength : 2.00E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.1158 101a -1.7709 6.46
96a -7.1158 102a -1.5410 19.36
96a -7.1158 104a -1.2953 2.1
96a -7.1158 107a -0.6754 1.94
99a -6.8794 101a -1.7709 2.93
99a -6.8794 103a -1.3730 3.48
99a -6.8794 104a -1.2953 4.61
100a -6.6145 106a -0.8144 49.74

20 singlet∆E (eV): 5.01Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.6119 103a -1.3730 1.5
94a -7.6119 104a -1.2953 3.49
96a -7.1158 101a -1.7709 1.68
96a -7.1158 102a -1.5410 5.05
96a -7.1158 103a -1.3730 5.53
96a -7.1158 104a -1.2953 1.37
96a -7.1158 105a -1.0151 2.44
98a -6.9848 104a -1.2953 1.03
98a -6.9848 105a -1.0151 6.66
99a -6.8794 105a -1.0151 60.67

21 singlet∆E (eV): 5.08Osc. strength : 1.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.1158 102a -1.5410 1.59
97a -7.0214 102a -1.5410 1.25
97a -7.0214 103a -1.3730 1.28
98a -6.9848 102a -1.5410 46.7
98a -6.9848 103a -1.3730 29.44
98a -6.9848 104a -1.2953 11.01
98a -6.9848 105a -1.0151 1.55
99a -6.8794 102a -1.5410 1.94

22 singlet∆E (eV): 5.12Osc. strength : 6.79E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.1158 106a -0.8144 8.99
98a -6.9848 106a -0.8144 1.91
99a -6.8794 106a -0.8144 9.21
99a -6.8794 107a -0.6754 1.99
100a -6.6145 107a -0.6754 70.98

23 singlet∆E (eV): 5.15Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.1158 101a -1.7709 1.53
96a -7.1158 102a -1.5410 1.55
96a -7.1158 103a -1.3730 2.6
96a -7.1158 104a -1.2953 4.36
97a -7.0214 102a -1.5410 24.73
97a -7.0214 103a -1.3730 39.22
97a -7.0214 104a -1.2953 14.37
97a -7.0214 105a -1.0151 1.66
97a -7.0214 106a -0.8144 2.55
97a -7.0214 107a -0.6754 1.53

24 singlet∆E (eV): 5.16Osc. strength : 6.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.9668 102a -1.5410 1.17
94a -7.6119 101a -1.7709 2.68
96a -7.1158 101a -1.7709 19.5
96a -7.1158 102a -1.5410 15.13
96a -7.1158 103a -1.3730 4.26
96a -7.1158 104a -1.2953 5.81
97a -7.0214 102a -1.5410 3.23
97a -7.0214 103a -1.3730 4.44
97a -7.0214 104a -1.2953 2
98a -6.9848 101a -1.7709 1.77

25 singlet∆E (eV): 5.19Osc. strength : 1.86E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.9668 104a -1.2953 1.2
96a -7.1158 101a -1.7709 2.17
96a -7.1158 102a -1.5410 3.27
96a -7.1158 103a -1.3730 30.18
96a -7.1158 104a -1.2953 34.89
96a -7.1158 105a -1.0151 1.7
97a -7.0214 102a -1.5410 1.07
97a -7.0214 103a -1.3730 1.07
98a -6.9848 103a -1.3730 1.25
98a -6.9848 104a -1.2953 1.21

26 singlet∆E (eV): 5.22Osc. strength : 2.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.6119 101a -1.7709 1.76
94a -7.6119 103a -1.3730 3.53
94a -7.6119 104a -1.2953 5.02
96a -7.1158 102a -1.5410 2.28
96a -7.1158 104a -1.2953 2.74
96a -7.1158 105a -1.0151 66.36
98a -6.9848 104a -1.2953 1.24
98a -6.9848 105a -1.0151 3.1
99a -6.8794 104a -1.2953 1.11
99a -6.8794 105a -1.0151 5.88

27 singlet∆E (eV): 5.26Osc. strength : 2.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.9668 101a -1.7709 3.02
94a -7.6119 101a -1.7709 88.54
100a -6.6145 101a -1.7709 1.78

28 singlet∆E (eV): 5.33Osc. strength : 2.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.6119 102a -1.5410 3.12
94a -7.6119 103a -1.3730 1.76
96a -7.1158 103a -1.3730 1.5
96a -7.1158 104a -1.2953 1.85
98a -6.9848 102a -1.5410 1.75
98a -6.9848 106a -0.8144 36.57
98a -6.9848 107a -0.6754 20.71
98a -6.9848 108a -0.0744 1.94
99a -6.8794 106a -0.8144 16.98
99a -6.8794 107a -0.6754 2.29

29 singlet∆E (eV): 5.35Osc. strength : 3.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.6119 102a -1.5410 8.42
97a -7.0214 103a -1.3730 2.08
97a -7.0214 105a -1.0151 1.66
97a -7.0214 106a -0.8144 46.72
97a -7.0214 107a -0.6754 25.79
97a -7.0214 108a -0.0744 1.07
98a -6.9848 107a -0.6754 1.19
99a -6.8794 106a -0.8144 3.47
99a -6.8794 107a -0.6754 1.17

30 singlet∆E (eV): 5.36Osc. strength : 1.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.1158 105a -1.0151 7.49
97a -7.0214 104a -1.2953 2.09
98a -6.9848 103a -1.3730 2.23
98a -6.9848 104a -1.2953 18.57
98a -6.9848 105a -1.0151 62.72
99a -6.8794 104a -1.2953 1.15
99a -6.8794 105a -1.0151 2.06

31 singlet∆E (eV): 5.41Osc. strength : 1.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.0214 103a -1.3730 1.12
97a -7.0214 104a -1.2953 20.24
97a -7.0214 105a -1.0151 73.15
97a -7.0214 106a -0.8144 1.11
98a -6.9848 104a -1.2953 1.3

32 singlet∆E (eV): 5.43Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.6119 107a -0.6754 1.03
97a -7.0214 106a -0.8144 2.04
97a -7.0214 107a -0.6754 1.71
98a -6.9848 106a -0.8144 15.1
99a -6.8794 106a -0.8144 47.15
99a -6.8794 107a -0.6754 9.06
100a -6.6145 106a -0.8144 2.36
100a -6.6145 107a -0.6754 14.6

33 singlet∆E (eV): 5.48Osc. strength : 3.50E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.9668 101a -1.7709 2.12
94a -7.6119 102a -1.5410 73.77
96a -7.1158 104a -1.2953 1.03
97a -7.0214 106a -0.8144 6.53
100a -6.6145 102a -1.5410 1.89

34 singlet∆E (eV): 5.49Osc. strength : 1.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.5118 101a -1.7709 2.93
95a -7.5118 102a -1.5410 87.3
95a -7.5118 103a -1.3730 5.51
95a -7.5118 104a -1.2953 1.56

35 singlet∆E (eV): 5.52Osc. strength : 2.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.9668 101a -1.7709 87.66
94a -7.6119 101a -1.7709 2.27
94a -7.6119 102a -1.5410 1.86
95a -7.5118 102a -1.5410 1.17
96a -7.1158 101a -1.7709 2.95

36 singlet∆E (eV): 5.57Osc. strength : 5.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.6119 103a -1.3730 38.95
94a -7.6119 104a -1.2953 5.37
94a -7.6119 106a -0.8144 1.76
96a -7.1158 105a -1.0151 5.41
96a -7.1158 106a -0.8144 6.6
96a -7.1158 107a -0.6754 3.01
98a -6.9848 106a -0.8144 2.37
98a -6.9848 107a -0.6754 2.34
99a -6.8794 107a -0.6754 21.25
100a -6.6145 106a -0.8144 1.09

37 singlet∆E (eV): 5.58Osc. strength : 8.34E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.6119 103a -1.3730 28.86
94a -7.6119 104a -1.2953 5.89
94a -7.6119 106a -0.8144 2.42
96a -7.1158 105a -1.0151 4.26
96a -7.1158 106a -0.8144 3.46
96a -7.1158 107a -0.6754 3.82
98a -6.9848 107a -0.6754 4.08
99a -6.8794 106a -0.8144 4.77
99a -6.8794 107a -0.6754 30.48
100a -6.6145 106a -0.8144 1.1

38 singlet∆E (eV): 5.62Osc. strength : 1.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.5118 102a -1.5410 2.72
95a -7.5118 103a -1.3730 77.22
95a -7.5118 104a -1.2953 17.8
95a -7.5118 105a -1.0151 1.07

39 singlet∆E (eV): 5.64Osc. strength : 7.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.6119 104a -1.2953 4.07
94a -7.6119 107a -0.6754 1.55
96a -7.1158 106a -0.8144 57.72
98a -6.9848 107a -0.6754 3.18
99a -6.8794 106a -0.8144 8.58
99a -6.8794 107a -0.6754 6.44
100a -6.6145 107a -0.6754 5.37
100a -6.6145 108a -0.0744 5.77

40 singlet∆E (eV): 5.68Osc. strength : 5.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.9668 102a -1.5410 19
94a -7.6119 103a -1.3730 9.22
94a -7.6119 104a -1.2953 48.8
96a -7.1158 102a -1.5410 1.05
96a -7.1158 105a -1.0151 1
96a -7.1158 106a -0.8144 2.5
97a -7.0214 108a -0.0744 1.33
98a -6.9848 106a -0.8144 1.52
100a -6.6145 104a -1.2953 1.1

41 singlet∆E (eV): 5.72Osc. strength : 4.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.9668 102a -1.5410 1.32
94a -7.6119 104a -1.2953 1.05
95a -7.5118 102a -1.5410 4.26
95a -7.5118 103a -1.3730 14.71
95a -7.5118 104a -1.2953 73.51
95a -7.5118 105a -1.0151 2.45

42 singlet∆E (eV): 5.76Osc. strength : 1.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.6119 106a -0.8144 4.75
96a -7.1158 106a -0.8144 1.01
96a -7.1158 107a -0.6754 43.17
97a -7.0214 106a -0.8144 1.21
98a -6.9848 106a -0.8144 6.37
98a -6.9848 107a -0.6754 6.32
99a -6.8794 107a -0.6754 18.66
100a -6.6145 108a -0.0744 4.73
100a -6.6145 109a 0.0403 3.83
100a -6.6145 111a 0.3167 2.9

43 singlet∆E (eV): 5.77Osc. strength : 5.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.9668 102a -1.5410 67.94
94a -7.6119 103a -1.3730 5.51
94a -7.6119 104a -1.2953 16.55
95a -7.5118 104a -1.2953 1.73
96a -7.1158 102a -1.5410 1.07

44 singlet∆E (eV): 5.81Osc. strength : 8.62E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8106 102a -1.5410 2.19
90a -8.8106 103a -1.3730 3.56
90a -8.8106 104a -1.2953 13.16
90a -8.8106 105a -1.0151 16.14
91a -8.7480 102a -1.5410 1.43
91a -8.7480 103a -1.3730 9.31
91a -8.7480 104a -1.2953 30.72
91a -8.7480 105a -1.0151 6.91
93a -7.9668 104a -1.2953 1.1
98a -6.9848 107a -0.6754 1.3

45 singlet∆E (eV): 5.81Osc. strength : 1.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8106 104a -1.2953 1.91
91a -8.7480 105a -1.0151 1.46
96a -7.1158 106a -0.8144 11.76
98a -6.9848 106a -0.8144 6.21
98a -6.9848 107a -0.6754 20.51
99a -6.8794 106a -0.8144 1.67
100a -6.6145 108a -0.0744 46.27

46 singlet∆E (eV): 5.82Osc. strength : 8.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.6119 106a -0.8144 1.23
96a -7.1158 107a -0.6754 17.05
97a -7.0214 106a -0.8144 2.81
98a -6.9848 106a -0.8144 12.27
98a -6.9848 107a -0.6754 28.1
100a -6.6145 108a -0.0744 24.8
100a -6.6145 109a 0.0403 2.75

47 singlet∆E (eV): 5.84Osc. strength : 2.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8106 103a -1.3730 4.35
90a -8.8106 104a -1.2953 16.76
90a -8.8106 105a -1.0151 3
91a -8.7480 101a -1.7709 1.82
91a -8.7480 102a -1.5410 1.36
91a -8.7480 103a -1.3730 1.57
91a -8.7480 104a -1.2953 5.76
91a -8.7480 105a -1.0151 15.06
92a -8.6206 104a -1.2953 1.78
93a -7.9668 102a -1.5410 1.5

48 singlet∆E (eV): 5.84Osc. strength : 6.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8106 104a -1.2953 3.05
90a -8.8106 105a -1.0151 2.57
91a -8.7480 103a -1.3730 1.34
91a -8.7480 104a -1.2953 4.94
91a -8.7480 105a -1.0151 3.23
97a -7.0214 106a -0.8144 21.29
97a -7.0214 107a -0.6754 48.21
98a -6.9848 106a -0.8144 3.19

49 singlet∆E (eV): 5.85Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8106 104a -1.2953 4.18
90a -8.8106 105a -1.0151 2.27
91a -8.7480 103a -1.3730 1.19
91a -8.7480 104a -1.2953 4.55
91a -8.7480 105a -1.0151 4.13
93a -7.9668 103a -1.3730 33.5
94a -7.6119 105a -1.0151 13.14
94a -7.6119 106a -0.8144 3.23
96a -7.1158 108a -0.0744 1.53
99a -6.8794 108a -0.0744 1.3

50 singlet∆E (eV): 5.87Osc. strength : 2.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.9668 103a -1.3730 14.56
94a -7.6119 105a -1.0151 8.82
94a -7.6119 106a -0.8144 2.98
96a -7.1158 107a -0.6754 3.07
96a -7.1158 108a -0.0744 3.05
99a -6.8794 108a -0.0744 3.64
100a -6.6145 109a 0.0403 47.36
100a -6.6145 110a 0.1760 6.29

51 singlet∆E (eV): 5.95Osc. strength : 5.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.9668 103a -1.3730 3.94
93a -7.9668 104a -1.2953 37.63
93a -7.9668 107a -0.6754 1.2
94a -7.6119 102a -1.5410 1.25
94a -7.6119 105a -1.0151 17.96
94a -7.6119 106a -0.8144 6.46
95a -7.5118 105a -1.0151 12.86
96a -7.1158 104a -1.2953 1
96a -7.1158 107a -0.6754 5.11
100a -6.6145 109a 0.0403 4.26

52 singlet∆E (eV): 5.96Osc. strength : 1.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.9668 104a -1.2953 3.99
94a -7.6119 105a -1.0151 3.34
94a -7.6119 106a -0.8144 1.95
95a -7.5118 104a -1.2953 3.02
95a -7.5118 105a -1.0151 81.21
96a -7.1158 107a -0.6754 1.05

53 singlet∆E (eV): 5.98Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.9668 103a -1.3730 8.73
93a -7.9668 104a -1.2953 11.66
93a -7.9668 107a -0.6754 3.44
94a -7.6119 105a -1.0151 4.47
94a -7.6119 106a -0.8144 21.98
96a -7.1158 107a -0.6754 11.47
96a -7.1158 108a -0.0744 1.91
99a -6.8794 108a -0.0744 6.44
100a -6.6145 109a 0.0403 7.62
100a -6.6145 110a 0.1760 4.34

54 singlet∆E (eV): 6.01Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8106 101a -1.7709 2.33
92a -8.6206 101a -1.7709 36.2
94a -7.6119 106a -0.8144 5.24
96a -7.1158 108a -0.0744 1.01
99a -6.8794 108a -0.0744 6.27
99a -6.8794 109a 0.0403 3.85
99a -6.8794 112a 0.3480 1.22
99a -6.8794 113a 0.4960 1.72
100a -6.6145 109a 0.0403 2.17
100a -6.6145 110a 0.1760 11.31

55 singlet∆E (eV): 6.02Osc. strength : 1.46E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 102a -1.5410 7.8
89a -9.0014 103a -1.3730 4.45
89a -9.0014 104a -1.2953 2.9
90a -8.8106 103a -1.3730 2.04
91a -8.7480 102a -1.5410 6.08
92a -8.6206 101a -1.7709 4.02
93a -7.9668 103a -1.3730 7.18
93a -7.9668 104a -1.2953 19.88
94a -7.6119 105a -1.0151 26.39
98a -6.9848 108a -0.0744 1.62

56 singlet∆E (eV): 6.05Osc. strength : 4.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.6206 101a -1.7709 3.74
93a -7.9668 106a -0.8144 17.95
94a -7.6119 106a -0.8144 1.72
94a -7.6119 107a -0.6754 36.98
95a -7.5118 106a -0.8144 2.02
96a -7.1158 108a -0.0744 1.21
96a -7.1158 111a 0.3167 1.12
98a -6.9848 109a 0.0403 1.75
99a -6.8794 108a -0.0744 3.58
99a -6.8794 109a 0.0403 8.39

57 singlet∆E (eV): 6.08Osc. strength : 2.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 102a -1.5410 1.03
91a -8.7480 102a -1.5410 1.12
92a -8.6206 101a -1.7709 18.02
93a -7.9668 103a -1.3730 1.26
93a -7.9668 106a -0.8144 1.82
94a -7.6119 105a -1.0151 1.07
94a -7.6119 106a -0.8144 2.59
94a -7.6119 107a -0.6754 2.89
96a -7.1158 107a -0.6754 2.3
99a -6.8794 108a -0.0744 1.67

58 singlet∆E (eV): 6.12Osc. strength : 7.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8106 102a -1.5410 1.6
90a -8.8106 103a -1.3730 1.89
91a -8.7480 101a -1.7709 1.35
91a -8.7480 102a -1.5410 5.02
92a -8.6206 101a -1.7709 1.93
93a -7.9668 105a -1.0151 7.17
93a -7.9668 106a -0.8144 2.21
93a -7.9668 107a -0.6754 1.23
94a -7.6119 106a -0.8144 13.95
94a -7.6119 107a -0.6754 4.81

59 singlet∆E (eV): 6.13Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8106 102a -1.5410 1.62
91a -8.7480 103a -1.3730 1.22
93a -7.9668 105a -1.0151 11.07
93a -7.9668 106a -0.8144 1.29
94a -7.6119 106a -0.8144 2.89
94a -7.6119 107a -0.6754 2.51
97a -7.0214 108a -0.0744 1.27
98a -6.9848 106a -0.8144 1.06
98a -6.9848 108a -0.0744 24.25
98a -6.9848 109a 0.0403 10.24

60 singlet∆E (eV): 6.14Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8106 101a -1.7709 18.88
90a -8.8106 102a -1.5410 2.4
90a -8.8106 103a -1.3730 7.64
91a -8.7480 101a -1.7709 42.6
91a -8.7480 102a -1.5410 6.97
91a -8.7480 103a -1.3730 7.38
91a -8.7480 105a -1.0151 1.74
92a -8.6206 101a -1.7709 1.5
92a -8.6206 103a -1.3730 1.32
94a -7.6119 106a -0.8144 1.63

61 singlet∆E (eV): 6.15Osc. strength : 6.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0014 102a -1.5410 1.01
90a -8.8106 102a -1.5410 1.62
91a -8.7480 103a -1.3730 1.37
93a -7.9668 104a -1.2953 1.94
93a -7.9668 105a -1.0151 23.03
97a -7.0214 106a -0.8144 1.95
97a -7.0214 108a -0.0744 28.15
97a -7.0214 109a 0.0403 2.15
97a -7.0214 110a 0.1760 6.36
97a -7.0214 111a 0.3167 2.77

62 singlet∆E (eV): 6.16Osc. strength : 5.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0014 102a -1.5410 2.17
90a -8.8106 102a -1.5410 10.01
91a -8.7480 102a -1.5410 2.24
91a -8.7480 103a -1.3730 5.68
93a -7.9668 105a -1.0151 12.81
93a -7.9668 106a -0.8144 1.15
94a -7.6119 107a -0.6754 3.1
97a -7.0214 108a -0.0744 25.52
97a -7.0214 110a 0.1760 2.76
97a -7.0214 111a 0.3167 1.35

63 singlet∆E (eV): 6.17Osc. strength : 1.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8106 102a -1.5410 1.51
91a -8.7480 103a -1.3730 1.03
92a -8.6206 101a -1.7709 2.45
93a -7.9668 105a -1.0151 3.76
94a -7.6119 106a -0.8144 8.42
94a -7.6119 107a -0.6754 1.52
96a -7.1158 108a -0.0744 2.73
96a -7.1158 109a 0.0403 1.65
97a -7.0214 108a -0.0744 1.91
98a -6.9848 109a 0.0403 2.28

64 singlet∆E (eV): 6.18Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 102a -1.5410 1.94
89a -9.0014 102a -1.5410 2.63
90a -8.8106 101a -1.7709 3.63
90a -8.8106 102a -1.5410 14.58
90a -8.8106 103a -1.3730 5.47
91a -8.7480 102a -1.5410 22.34
91a -8.7480 103a -1.3730 7.33
92a -8.6206 101a -1.7709 1.23
92a -8.6206 102a -1.5410 6.57
93a -7.9668 104a -1.2953 1.7

65 singlet∆E (eV): 6.22Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.7480 102a -1.5410 2.97
93a -7.9668 106a -0.8144 1.25
95a -7.5118 106a -0.8144 2.34
96a -7.1158 109a 0.0403 9.47
99a -6.8794 110a 0.1760 3.36
100a -6.6145 110a 0.1760 8.83
100a -6.6145 111a 0.3167 13.3
100a -6.6145 112a 0.3480 36
100a -6.6145 113a 0.4960 3.2

66 singlet∆E (eV): 6.24Osc. strength : 2.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8106 102a -1.5410 1.14
91a -8.7480 102a -1.5410 1.1
92a -8.6206 102a -1.5410 1.12
94a -7.6119 107a -0.6754 3.04
95a -7.5118 106a -0.8144 83.09
95a -7.5118 109a 0.0403 1.75

67 singlet∆E (eV): 6.25Osc. strength : 2.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.6206 101a -1.7709 2.86
92a -8.6206 102a -1.5410 1.08
94a -7.6119 107a -0.6754 1.42
96a -7.1158 108a -0.0744 1.7
96a -7.1158 109a 0.0403 1.32
97a -7.0214 108a -0.0744 2.41
98a -6.9848 108a -0.0744 6.56
98a -6.9848 109a 0.0403 2.19
99a -6.8794 108a -0.0744 29.13
99a -6.8794 109a 0.0403 5.46

68 singlet∆E (eV): 6.25Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 102a -1.5410 1.04
89a -9.0014 102a -1.5410 1.94
90a -8.8106 101a -1.7709 4.68
90a -8.8106 102a -1.5410 11.93
90a -8.8106 103a -1.3730 4.6
90a -8.8106 104a -1.2953 1.47
91a -8.7480 101a -1.7709 15.8
91a -8.7480 102a -1.5410 17.13
91a -8.7480 103a -1.3730 7.72
91a -8.7480 104a -1.2953 1.99

69 singlet∆E (eV): 6.34Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.7480 101a -1.7709 1.53
92a -8.6206 102a -1.5410 2.73
94a -7.6119 107a -0.6754 1.5
96a -7.1158 109a 0.0403 12.71
98a -6.9848 108a -0.0744 1.29
99a -6.8794 110a 0.1760 6.19
99a -6.8794 113a 0.4960 1.73
100a -6.6145 113a 0.4960 51.03
100a -6.6145 115a 0.7636 1.7

70 singlet∆E (eV): 6.36Osc. strength : 2.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8106 101a -1.7709 1.49
91a -8.7480 101a -1.7709 1.17
92a -8.6206 102a -1.5410 3.18
93a -7.9668 106a -0.8144 1.45
94a -7.6119 108a -0.0744 2.47
96a -7.1158 108a -0.0744 8.46
96a -7.1158 110a 0.1760 2.91
98a -6.9848 108a -0.0744 2.64
98a -6.9848 109a 0.0403 1.21
98a -6.9848 110a 0.1760 3.53

71 singlet∆E (eV): 6.38Osc. strength : 3.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8106 101a -1.7709 27.81
91a -8.7480 101a -1.7709 18.26
92a -8.6206 102a -1.5410 24.52
92a -8.6206 103a -1.3730 1.61
93a -7.9668 105a -1.0151 1.99
99a -6.8794 109a 0.0403 2
99a -6.8794 110a 0.1760 5.15
99a -6.8794 111a 0.3167 1.88
100a -6.6145 113a 0.4960 1.55

72 singlet∆E (eV): 6.39Osc. strength : 8.16E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.5118 107a -0.6754 72.31
96a -7.1158 108a -0.0744 4.25
100a -6.6145 111a 0.3167 1.56
100a -6.6145 112a 0.3480 1.26
100a -6.6145 114a 0.5412 9.56

73 singlet∆E (eV): 6.40Osc. strength : 1.56E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.5118 107a -0.6754 22.48
96a -7.1158 108a -0.0744 15.96
96a -7.1158 109a 0.0403 1.4
96a -7.1158 110a 0.1760 1.59
98a -6.9848 108a -0.0744 4.04
98a -6.9848 109a 0.0403 3.51
98a -6.9848 111a 0.3167 1.76
99a -6.8794 110a 0.1760 2.82
99a -6.8794 112a 0.3480 3.02
100a -6.6145 111a 0.3167 6.09

74 singlet∆E (eV): 6.41Osc. strength : 6.29E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8106 101a -1.7709 8.95
91a -8.7480 101a -1.7709 2.94
93a -7.9668 106a -0.8144 1.84
96a -7.1158 110a 0.1760 1.58
98a -6.9848 107a -0.6754 1.16
98a -6.9848 108a -0.0744 12
98a -6.9848 109a 0.0403 35.37
98a -6.9848 110a 0.1760 2.12
98a -6.9848 111a 0.3167 5.33
98a -6.9848 114a 0.5412 1.49

75 singlet∆E (eV): 6.43Osc. strength : 4.96E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8106 101a -1.7709 18.31
90a -8.8106 102a -1.5410 5.36
91a -8.7480 101a -1.7709 7.15
91a -8.7480 103a -1.3730 1.78
91a -8.7480 104a -1.2953 1.28
92a -8.6206 101a -1.7709 2.66
92a -8.6206 102a -1.5410 26.09
92a -8.6206 103a -1.3730 4.44
92a -8.6206 104a -1.2953 3.16
93a -7.9668 105a -1.0151 3.65

76 singlet∆E (eV): 6.45Osc. strength : 3.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.9668 106a -0.8144 3
94a -7.6119 107a -0.6754 1.09
96a -7.1158 108a -0.0744 30.75
96a -7.1158 109a 0.0403 2.4
96a -7.1158 110a 0.1760 1.51
97a -7.0214 109a 0.0403 1.19
99a -6.8794 112a 0.3480 1.02
100a -6.6145 109a 0.0403 3.22
100a -6.6145 110a 0.1760 2.84
100a -6.6145 111a 0.3167 1.34

77 singlet∆E (eV): 6.46Osc. strength : 9.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.6206 102a -1.5410 4.79
92a -8.6206 103a -1.3730 1.69
92a -8.6206 104a -1.2953 1.46
93a -7.9668 106a -0.8144 2.42
94a -7.6119 107a -0.6754 1.89
97a -7.0214 107a -0.6754 1.28
97a -7.0214 109a 0.0403 49.67
97a -7.0214 110a 0.1760 7.77
97a -7.0214 112a 0.3480 10.3
97a -7.0214 113a 0.4960 2.35

78 singlet∆E (eV): 6.47Osc. strength : 2.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.6206 103a -1.3730 1.16
93a -7.9668 106a -0.8144 42.82
94a -7.6119 107a -0.6754 24.85
94a -7.6119 108a -0.0744 1.99
96a -7.1158 108a -0.0744 2.19
96a -7.1158 109a 0.0403 1.33
97a -7.0214 109a 0.0403 3
97a -7.0214 110a 0.1760 1.2
98a -6.9848 109a 0.0403 1.64
99a -6.8794 110a 0.1760 1.01

79 singlet∆E (eV): 6.48Osc. strength : 9.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0014 101a -1.7709 1.23
92a -8.6206 101a -1.7709 1.01
92a -8.6206 103a -1.3730 5.14
92a -8.6206 104a -1.2953 1.48
93a -7.9668 106a -0.8144 1.96
96a -7.1158 108a -0.0744 9.74
96a -7.1158 109a 0.0403 13.28
96a -7.1158 111a 0.3167 2.94
97a -7.0214 109a 0.0403 3
97a -7.0214 112a 0.3480 1.08

80 singlet∆E (eV): 6.50Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0014 101a -1.7709 1.28
90a -8.8106 103a -1.3730 1.81
90a -8.8106 104a -1.2953 1.26
91a -8.7480 103a -1.3730 1.72
92a -8.6206 102a -1.5410 6.93
92a -8.6206 103a -1.3730 50.75
92a -8.6206 104a -1.2953 18.05
96a -7.1158 109a 0.0403 3.61
99a -6.8794 110a 0.1760 1.25

81 singlet∆E (eV): 6.53Osc. strength : 1.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.9668 106a -0.8144 3.6
93a -7.9668 107a -0.6754 6.04
96a -7.1158 109a 0.0403 15.24
98a -6.9848 111a 0.3167 1.7
99a -6.8794 110a 0.1760 9.77
99a -6.8794 111a 0.3167 38.99
99a -6.8794 112a 0.3480 1.3
100a -6.6145 112a 0.3480 1.61
100a -6.6145 113a 0.4960 5.42
100a -6.6145 114a 0.5412 1.49

82 singlet∆E (eV): 6.54Osc. strength : 3.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0014 101a -1.7709 6.69
92a -8.6206 102a -1.5410 1.13
93a -7.9668 106a -0.8144 3.97
93a -7.9668 107a -0.6754 3.21
94a -7.6119 108a -0.0744 2.37
94a -7.6119 109a 0.0403 1.31
96a -7.1158 109a 0.0403 6.05
96a -7.1158 111a 0.3167 1.07
96a -7.1158 112a 0.3480 2.17
96a -7.1158 114a 0.5412 1.31

83 singlet∆E (eV): 6.55Osc. strength : 5.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0014 101a -1.7709 71.7
89a -9.0014 102a -1.5410 1.79
92a -8.6206 102a -1.5410 3.49
92a -8.6206 103a -1.3730 1.58
93a -7.9668 105a -1.0151 1.45
93a -7.9668 107a -0.6754 1.56
97a -7.0214 110a 0.1760 1.26
98a -6.9848 110a 0.1760 1.06
99a -6.8794 112a 0.3480 1.44

84 singlet∆E (eV): 6.57Osc. strength : 1.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.9668 107a -0.6754 32.87
94a -7.6119 106a -0.8144 3.94
94a -7.6119 109a 0.0403 1.85
96a -7.1158 112a 0.3480 1.17
97a -7.0214 108a -0.0744 4.59
97a -7.0214 109a 0.0403 3.07
97a -7.0214 110a 0.1760 27.71
97a -7.0214 111a 0.3167 4.19
97a -7.0214 112a 0.3480 2.02
97a -7.0214 115a 0.7636 1.24

85 singlet∆E (eV): 6.57Osc. strength : 3.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.9668 106a -0.8144 1.15
93a -7.9668 107a -0.6754 29.65
94a -7.6119 106a -0.8144 3.19
94a -7.6119 108a -0.0744 2.13
96a -7.1158 109a 0.0403 6.05
96a -7.1158 111a 0.3167 1.14
97a -7.0214 108a -0.0744 1.9
97a -7.0214 109a 0.0403 1.07
97a -7.0214 110a 0.1760 23.02
97a -7.0214 111a 0.3167 3.05

86 singlet∆E (eV): 6.58Osc. strength : 2.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0014 102a -1.5410 1.23
90a -8.8106 102a -1.5410 1.84
91a -8.7480 103a -1.3730 2.65
96a -7.1158 109a 0.0403 2.55
96a -7.1158 110a 0.1760 11.66
96a -7.1158 112a 0.3480 1.46
98a -6.9848 109a 0.0403 6.36
98a -6.9848 110a 0.1760 30.85
98a -6.9848 112a 0.3480 13.38
98a -6.9848 113a 0.4960 1.93

87 singlet∆E (eV): 6.59Osc. strength : 1.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0014 101a -1.7709 2.26
90a -8.8106 102a -1.5410 18.56
90a -8.8106 103a -1.3730 14.82
90a -8.8106 105a -1.0151 7.05
91a -8.7480 102a -1.5410 9.62
91a -8.7480 103a -1.3730 23.66
91a -8.7480 104a -1.2953 1.4
91a -8.7480 105a -1.0151 5.66
92a -8.6206 103a -1.3730 1.82
92a -8.6206 104a -1.2953 1.69

88 singlet∆E (eV): 6.62Osc. strength : 3.34E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0014 102a -1.5410 2.35
90a -8.8106 103a -1.3730 1.3
93a -7.9668 106a -0.8144 1.54
94a -7.6119 108a -0.0744 4.23
96a -7.1158 110a 0.1760 30.92
98a -6.9848 110a 0.1760 10.9
98a -6.9848 112a 0.3480 6.31
98a -6.9848 113a 0.4960 3.55
99a -6.8794 109a 0.0403 3.18
99a -6.8794 111a 0.3167 1.13

89 singlet∆E (eV): 6.64Osc. strength : 1.40E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0014 101a -1.7709 1.15
89a -9.0014 102a -1.5410 8.06
90a -8.8106 102a -1.5410 5.08
90a -8.8106 103a -1.3730 30.75
90a -8.8106 105a -1.0151 4.59
91a -8.7480 102a -1.5410 7.09
91a -8.7480 103a -1.3730 11.83
91a -8.7480 104a -1.2953 1.65
91a -8.7480 105a -1.0151 8.82
92a -8.6206 103a -1.3730 1.54

90 singlet∆E (eV): 6.65Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0014 101a -1.7709 1.1
89a -9.0014 102a -1.5410 3.31
90a -8.8106 102a -1.5410 2.04
90a -8.8106 103a -1.3730 3.03
90a -8.8106 105a -1.0151 1.05
91a -8.7480 103a -1.3730 2.74
91a -8.7480 105a -1.0151 1.07
96a -7.1158 109a 0.0403 1.88
96a -7.1158 110a 0.1760 5.67
96a -7.1158 111a 0.3167 4.58

91 singlet∆E (eV): 6.67Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0014 101a -1.7709 1.6
89a -9.0014 102a -1.5410 15.75
90a -8.8106 102a -1.5410 2.15
90a -8.8106 103a -1.3730 1.1
91a -8.7480 103a -1.3730 2.38
93a -7.9668 105a -1.0151 1.52
96a -7.1158 110a 0.1760 2.85
96a -7.1158 111a 0.3167 3.49
97a -7.0214 108a -0.0744 1.84
98a -6.9848 108a -0.0744 7.62

92 singlet∆E (eV): 6.68Osc. strength : 4.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0014 102a -1.5410 6.67
90a -8.8106 103a -1.3730 1.41
91a -8.7480 103a -1.3730 1.31
91a -8.7480 105a -1.0151 1.08
92a -8.6206 103a -1.3730 11.79
92a -8.6206 104a -1.2953 41.53
96a -7.1158 110a 0.1760 1.17
96a -7.1158 111a 0.3167 1.1
96a -7.1158 112a 0.3480 1.47
97a -7.0214 111a 0.3167 4.41

93 singlet∆E (eV): 6.69Osc. strength : 2.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0014 102a -1.5410 12.79
90a -8.8106 103a -1.3730 5.87
91a -8.7480 105a -1.0151 2.94
92a -8.6206 103a -1.3730 8.91
92a -8.6206 104a -1.2953 20.42
93a -7.9668 105a -1.0151 1.31
96a -7.1158 110a 0.1760 3.15
96a -7.1158 111a 0.3167 1.6
97a -7.0214 111a 0.3167 5.87
98a -6.9848 108a -0.0744 3.2

94 singlet∆E (eV): 6.71Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.6119 108a -0.0744 1.51
95a -7.5118 109a 0.0403 1.03
95a -7.5118 113a 0.4960 1.27
96a -7.1158 110a 0.1760 1.08
96a -7.1158 111a 0.3167 10.58
96a -7.1158 112a 0.3480 3.43
96a -7.1158 113a 0.4960 1.73
98a -6.9848 108a -0.0744 3.75
98a -6.9848 109a 0.0403 1.23
98a -6.9848 111a 0.3167 4.89

95 singlet∆E (eV): 6.72Osc. strength : 6.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0014 102a -1.5410 8.82
93a -7.9668 105a -1.0151 1.04
96a -7.1158 111a 0.3167 1.49
96a -7.1158 112a 0.3480 8.73
97a -7.0214 108a -0.0744 3.29
97a -7.0214 110a 0.1760 1.48
97a -7.0214 111a 0.3167 24.47
97a -7.0214 114a 0.5412 6.49
97a -7.0214 115a 0.7636 1.01
97a -7.0214 116a 0.8421 4.5

96 singlet∆E (eV): 6.73Osc. strength : 3.72E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 101a -1.7709 1.76
93a -7.9668 107a -0.6754 3.17
94a -7.6119 108a -0.0744 5.44
94a -7.6119 109a 0.0403 1.38
96a -7.1158 110a 0.1760 2.31
96a -7.1158 111a 0.3167 16.1
96a -7.1158 113a 0.4960 1.76
97a -7.0214 108a -0.0744 1.43
97a -7.0214 111a 0.3167 6.93
97a -7.0214 118a 0.9755 1.18

97 singlet∆E (eV): 6.74Osc. strength : 5.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0014 102a -1.5410 1.83
95a -7.5118 108a -0.0744 1.2
95a -7.5118 113a 0.4960 1.34
96a -7.1158 109a 0.0403 1.15
96a -7.1158 110a 0.1760 3.37
96a -7.1158 112a 0.3480 7.98
96a -7.1158 117a 0.9546 1.32
97a -7.0214 111a 0.3167 4.39
97a -7.0214 116a 0.8421 1.64
97a -7.0214 117a 0.9546 2.58

98 singlet∆E (eV): 6.76Osc. strength : 5.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 101a -1.7709 2.79
94a -7.6119 108a -0.0744 1.59
94a -7.6119 109a 0.0403 1.22
95a -7.5118 108a -0.0744 3.02
95a -7.5118 109a 0.0403 5.61
95a -7.5118 113a 0.4960 3.42
96a -7.1158 110a 0.1760 2.38
96a -7.1158 111a 0.3167 3.75
96a -7.1158 112a 0.3480 6.01
96a -7.1158 113a 0.4960 4.9

99 singlet∆E (eV): 6.77Osc. strength : 5.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 101a -1.7709 1.71
95a -7.5118 109a 0.0403 3.46
97a -7.0214 108a -0.0744 6.99
97a -7.0214 109a 0.0403 13.25
97a -7.0214 110a 0.1760 1.1
97a -7.0214 111a 0.3167 13.5
97a -7.0214 112a 0.3480 13.64
97a -7.0214 113a 0.4960 2.06
97a -7.0214 114a 0.5412 12.73
97a -7.0214 116a 0.8421 4.16

100 singlet∆E (eV): 6.77Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 101a -1.7709 53.6
94a -7.6119 108a -0.0744 1.82
95a -7.5118 108a -0.0744 1.06
95a -7.5118 109a 0.0403 7.78
95a -7.5118 113a 0.4960 1.46
96a -7.1158 110a 0.1760 1.07
96a -7.1158 112a 0.3480 1.06
96a -7.1158 113a 0.4960 1.01
97a -7.0214 111a 0.3167 1.44
100a -6.6145 115a 0.7636 5.55

101 singlet∆E (eV): 6.78Osc. strength : 3.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 101a -1.7709 1.29
94a -7.6119 108a -0.0744 2.72
95a -7.5118 106a -0.8144 1.36
95a -7.5118 109a 0.0403 38.34
95a -7.5118 110a 0.1760 4.09
95a -7.5118 112a 0.3480 4.46
95a -7.5118 113a 0.4960 1.72
95a -7.5118 115a 0.7636 2.41
95a -7.5118 120a 1.1910 1.05
96a -7.1158 110a 0.1760 5.12

102 singlet∆E (eV): 6.78Osc. strength : 3.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 101a -1.7709 32.09
95a -7.5118 109a 0.0403 3.1
96a -7.1158 111a 0.3167 1.52
96a -7.1158 118a 0.9755 1.16
99a -6.8794 110a 0.1760 1.06
99a -6.8794 114a 0.5412 3.75
99a -6.8794 115a 0.7636 1.83
100a -6.6145 113a 0.4960 1.24
100a -6.6145 115a 0.7636 24.93
100a -6.6145 116a 0.8421 2.85

103 singlet∆E (eV): 6.80Osc. strength : 6.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.6206 105a -1.0151 2.99
94a -7.6119 108a -0.0744 4.43
95a -7.5118 108a -0.0744 7.67
95a -7.5118 110a 0.1760 2.48
95a -7.5118 112a 0.3480 5.29
95a -7.5118 113a 0.4960 6.77
96a -7.1158 108a -0.0744 1.24
96a -7.1158 111a 0.3167 2.95
96a -7.1158 112a 0.3480 1.99
96a -7.1158 117a 0.9546 1.7

104 singlet∆E (eV): 6.81Osc. strength : 9.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8106 102a -1.5410 1.98
90a -8.8106 104a -1.2953 9.51
90a -8.8106 105a -1.0151 8.94
91a -8.7480 102a -1.5410 2.32
91a -8.7480 104a -1.2953 15
91a -8.7480 105a -1.0151 8.02
92a -8.6206 105a -1.0151 22.9
95a -7.5118 108a -0.0744 5.81
95a -7.5118 110a 0.1760 1.04
95a -7.5118 112a 0.3480 1.96

105 singlet∆E (eV): 6.81Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8106 104a -1.2953 1.62
90a -8.8106 105a -1.0151 2.7
91a -8.7480 104a -1.2953 4.43
91a -8.7480 105a -1.0151 1.4
92a -8.6206 105a -1.0151 6.06
95a -7.5118 108a -0.0744 15.21
95a -7.5118 109a 0.0403 1.45
95a -7.5118 110a 0.1760 3.48
95a -7.5118 112a 0.3480 5.84
95a -7.5118 113a 0.4960 7.4

106 singlet∆E (eV): 6.82Osc. strength : 2.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0014 103a -1.3730 3.54
89a -9.0014 104a -1.2953 2.31
90a -8.8106 104a -1.2953 1.44
90a -8.8106 105a -1.0151 1.08
91a -8.7480 104a -1.2953 1
94a -7.6119 108a -0.0744 1.11
95a -7.5118 108a -0.0744 2
95a -7.5118 113a 0.4960 1.51
96a -7.1158 112a 0.3480 1.25
96a -7.1158 113a 0.4960 2.06

107 singlet∆E (eV): 6.83Osc. strength : 1.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 102a -1.5410 1.44
89a -9.0014 104a -1.2953 1.08
90a -8.8106 104a -1.2953 15.73
91a -8.7480 102a -1.5410 2.52
91a -8.7480 105a -1.0151 13.17
92a -8.6206 105a -1.0151 24.07
94a -7.6119 108a -0.0744 1.17
96a -7.1158 112a 0.3480 1.33
96a -7.1158 113a 0.4960 1.11
97a -7.0214 109a 0.0403 1.23

108 singlet∆E (eV): 6.84Osc. strength : 8.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8106 104a -1.2953 9.71
91a -8.7480 102a -1.5410 1.41
91a -8.7480 105a -1.0151 9.21
92a -8.6206 105a -1.0151 14.61
94a -7.6119 108a -0.0744 2.05
96a -7.1158 112a 0.3480 3.19
97a -7.0214 109a 0.0403 2.25
97a -7.0214 111a 0.3167 1.43
97a -7.0214 112a 0.3480 7.83
97a -7.0214 117a 0.9546 1.07

109 singlet∆E (eV): 6.84Osc. strength : 7.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.1158 112a 0.3480 5.39
97a -7.0214 109a 0.0403 2.22
97a -7.0214 111a 0.3167 5.26
97a -7.0214 112a 0.3480 28.38
97a -7.0214 116a 0.8421 2.16
97a -7.0214 117a 0.9546 5.38
97a -7.0214 118a 0.9755 5.56
98a -6.9848 109a 0.0403 3.65
98a -6.9848 110a 0.1760 8.16
98a -6.9848 112a 0.3480 7.61

110 singlet∆E (eV): 6.85Osc. strength : 6.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8106 104a -1.2953 1.2
90a -8.8106 105a -1.0151 2.24
91a -8.7480 104a -1.2953 1.52
94a -7.6119 108a -0.0744 9.4
95a -7.5118 108a -0.0744 1.51
95a -7.5118 109a 0.0403 2.31
96a -7.1158 109a 0.0403 1.44
96a -7.1158 114a 0.5412 1.36
97a -7.0214 113a 0.4960 1.17
97a -7.0214 114a 0.5412 1.64

111 singlet∆E (eV): 6.86Osc. strength : 1.26E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0014 103a -1.3730 31.8
89a -9.0014 104a -1.2953 17.97
90a -8.8106 105a -1.0151 9.11
91a -8.7480 104a -1.2953 4.28
91a -8.7480 105a -1.0151 1.01
92a -8.6206 105a -1.0151 1.74
94a -7.6119 108a -0.0744 6.14
98a -6.9848 111a 0.3167 3.02
98a -6.9848 112a 0.3480 2.14
99a -6.8794 113a 0.4960 1.8

112 singlet∆E (eV): 6.87Osc. strength : 8.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8106 105a -1.0151 3.12
91a -8.7480 104a -1.2953 1.3
92a -8.6206 105a -1.0151 2.24
93a -7.9668 107a -0.6754 1.29
93a -7.9668 108a -0.0744 4.62
94a -7.6119 108a -0.0744 16.11
94a -7.6119 109a 0.0403 7.14
94a -7.6119 110a 0.1760 3.31
96a -7.1158 111a 0.3167 12.22
97a -7.0214 112a 0.3480 1.68

113 singlet∆E (eV): 6.87Osc. strength : 3.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0014 103a -1.3730 9.87
89a -9.0014 104a -1.2953 4.87
90a -8.8106 102a -1.5410 2.46
90a -8.8106 104a -1.2953 8.34
90a -8.8106 105a -1.0151 26.32
91a -8.7480 104a -1.2953 11.37
91a -8.7480 105a -1.0151 4.32
92a -8.6206 105a -1.0151 13.12
94a -7.6119 108a -0.0744 1.36
94a -7.6119 110a 0.1760 1

114 singlet∆E (eV): 6.88Osc. strength : 2.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.6119 108a -0.0744 2.05
94a -7.6119 109a 0.0403 6.28
96a -7.1158 112a 0.3480 3.03
97a -7.0214 113a 0.4960 1.64
97a -7.0214 117a 0.9546 1.02
98a -6.9848 111a 0.3167 2.01
98a -6.9848 112a 0.3480 2
98a -6.9848 113a 0.4960 1.29
98a -6.9848 114a 0.5412 32.34
98a -6.9848 115a 0.7636 1.68

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.1158 111a 0.3167 1
96a -7.1158 113a 0.4960 8.62
97a -7.0214 112a 0.3480 2.29
97a -7.0214 113a 0.4960 8.28
97a -7.0214 114a 0.5412 19.52
97a -7.0214 117a 0.9546 4.98
97a -7.0214 118a 0.9755 3.39
97a -7.0214 121a 1.3266 1.39
98a -6.9848 111a 0.3167 2.13
98a -6.9848 112a 0.3480 3.67

116 singlet∆E (eV): 6.91Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 102a -1.5410 1.24
89a -9.0014 103a -1.3730 6.82
89a -9.0014 104a -1.2953 4.62
96a -7.1158 113a 0.4960 6.32
97a -7.0214 112a 0.3480 5.93
97a -7.0214 113a 0.4960 11.21
97a -7.0214 114a 0.5412 11.92
97a -7.0214 117a 0.9546 1.59
98a -6.9848 111a 0.3167 1.89
98a -6.9848 112a 0.3480 3.31

117 singlet∆E (eV): 6.92Osc. strength : 8.76E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0014 104a -1.2953 1.66
93a -7.9668 107a -0.6754 1.2
93a -7.9668 108a -0.0744 6.5
93a -7.9668 109a 0.0403 1.61
94a -7.6119 108a -0.0744 4.7
94a -7.6119 109a 0.0403 21.45
94a -7.6119 110a 0.1760 7.57
96a -7.1158 111a 0.3167 6.75
96a -7.1158 112a 0.3480 7.44
98a -6.9848 114a 0.5412 4.12

118 singlet∆E (eV): 6.93Osc. strength : 2.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.1158 110a 0.1760 1.98
96a -7.1158 113a 0.4960 14.59
96a -7.1158 115a 0.7636 1.59
98a -6.9848 112a 0.3480 6.27
98a -6.9848 113a 0.4960 28.28
99a -6.8794 114a 0.5412 1.87
99a -6.8794 115a 0.7636 22.65
99a -6.8794 116a 0.8421 3.58
100a -6.6145 115a 0.7636 1.24
100a -6.6145 118a 0.9755 2.03

119 singlet∆E (eV): 6.98Osc. strength : 3.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 102a -1.5410 5.83
94a -7.6119 109a 0.0403 3.13
94a -7.6119 110a 0.1760 1.33
95a -7.5118 110a 0.1760 1.33
95a -7.5118 112a 0.3480 4.54
96a -7.1158 110a 0.1760 1.97
96a -7.1158 111a 0.3167 1.78
96a -7.1158 112a 0.3480 1.29
96a -7.1158 113a 0.4960 2.3
96a -7.1158 114a 0.5412 7.72

120 singlet∆E (eV): 6.99Osc. strength : 2.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 102a -1.5410 2.73
94a -7.6119 108a -0.0744 1.12
94a -7.6119 109a 0.0403 1.02
94a -7.6119 110a 0.1760 3.05
96a -7.1158 111a 0.3167 3.59
96a -7.1158 112a 0.3480 1.86
96a -7.1158 113a 0.4960 13.85
96a -7.1158 114a 0.5412 4.41
99a -6.8794 114a 0.5412 2.78
99a -6.8794 118a 0.9755 1.17

121 singlet∆E (eV): 7.02Osc. strength : 7.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 102a -1.5410 30.37
88a -9.1895 103a -1.3730 3.15
89a -9.0014 102a -1.5410 1.7
89a -9.0014 103a -1.3730 3.79
89a -9.0014 104a -1.2953 4.77
95a -7.5118 108a -0.0744 11.05
95a -7.5118 110a 0.1760 1.28
95a -7.5118 112a 0.3480 9.14
95a -7.5118 113a 0.4960 1.76
96a -7.1158 113a 0.4960 1.09

122 singlet∆E (eV): 7.02Osc. strength : 7.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 102a -1.5410 6.49
89a -9.0014 103a -1.3730 2.44
89a -9.0014 104a -1.2953 2.28
93a -7.9668 108a -0.0744 2.82
94a -7.6119 109a 0.0403 7.43
94a -7.6119 111a 0.3167 5.81
94a -7.6119 112a 0.3480 1.41
95a -7.5118 108a -0.0744 19.76
95a -7.5118 109a 0.0403 1.03
95a -7.5118 110a 0.1760 1.81

123 singlet∆E (eV): 7.03Osc. strength : 2.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 102a -1.5410 4.26
88a -9.1895 103a -1.3730 2.4
89a -9.0014 103a -1.3730 3.14
89a -9.0014 104a -1.2953 7.99
93a -7.9668 108a -0.0744 1.17
94a -7.6119 109a 0.0403 6.23
94a -7.6119 110a 0.1760 1.04
94a -7.6119 111a 0.3167 1.72
95a -7.5118 112a 0.3480 1.41
96a -7.1158 114a 0.5412 31.23

124 singlet∆E (eV): 7.06Osc. strength : 6.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 102a -1.5410 1.41
88a -9.1895 103a -1.3730 4.8
88a -9.1895 104a -1.2953 1.02
89a -9.0014 104a -1.2953 3.14
96a -7.1158 114a 0.5412 2.81
97a -7.0214 109a 0.0403 1.74
97a -7.0214 111a 0.3167 2.89
97a -7.0214 113a 0.4960 46.06
97a -7.0214 114a 0.5412 13.36
97a -7.0214 117a 0.9546 2.53

125 singlet∆E (eV): 7.06Osc. strength : 3.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 102a -1.5410 1.81
88a -9.1895 103a -1.3730 52.93
88a -9.1895 104a -1.2953 7.11
89a -9.0014 102a -1.5410 1.67
92a -8.6206 106a -0.8144 1.75
93a -7.9668 108a -0.0744 2.26
94a -7.6119 108a -0.0744 1.11
94a -7.6119 111a 0.3167 1.76
96a -7.1158 113a 0.4960 2.28
97a -7.0214 113a 0.4960 4.29

126 singlet∆E (eV): 7.07Osc. strength : 1.29E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 102a -1.5410 4.31
88a -9.1895 103a -1.3730 8.19
88a -9.1895 104a -1.2953 2.25
89a -9.0014 103a -1.3730 3.16
89a -9.0014 104a -1.2953 6.83
92a -8.6206 106a -0.8144 1.43
93a -7.9668 108a -0.0744 7.92
94a -7.6119 109a 0.0403 5.53
94a -7.6119 110a 0.1760 7.21
94a -7.6119 111a 0.3167 6.38

127 singlet∆E (eV): 7.09Osc. strength : 3.22E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 102a -1.5410 2.57
88a -9.1895 104a -1.2953 1.08
89a -9.0014 103a -1.3730 4.95
89a -9.0014 104a -1.2953 17.63
93a -7.9668 103a -1.3730 1.49
93a -7.9668 104a -1.2953 2.05
93a -7.9668 108a -0.0744 5.83
94a -7.6119 105a -1.0151 2
94a -7.6119 109a 0.0403 1.29
94a -7.6119 110a 0.1760 6.51

128 singlet∆E (eV): 7.11Osc. strength : 9.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 104a -1.2953 3.91
89a -9.0014 106a -0.8144 1.49
92a -8.6206 106a -0.8144 2
93a -7.9668 108a -0.0744 2.07
93a -7.9668 109a 0.0403 8.39
94a -7.6119 109a 0.0403 1.19
94a -7.6119 110a 0.1760 4.34
94a -7.6119 111a 0.3167 3.39
94a -7.6119 112a 0.3480 2.5
94a -7.6119 117a 0.9546 1.02

129 singlet∆E (eV): 7.12Osc. strength : 7.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 104a -1.2953 6.6
88a -9.1895 107a -0.6754 2.1
89a -9.0014 106a -0.8144 5.43
92a -8.6206 106a -0.8144 36.46
92a -8.6206 107a -0.6754 3.83
94a -7.6119 108a -0.0744 1.82
94a -7.6119 111a 0.3167 1.38
94a -7.6119 114a 0.5412 1.74
96a -7.1158 114a 0.5412 2.62
96a -7.1158 115a 0.7636 2.86

130 singlet∆E (eV): 7.13Osc. strength : 5.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 102a -1.5410 1.09
88a -9.1895 107a -0.6754 1.17
89a -9.0014 106a -0.8144 3.56
91a -8.7480 106a -0.8144 5
92a -8.6206 106a -0.8144 9.34
94a -7.6119 111a 0.3167 3.19
94a -7.6119 112a 0.3480 1.71
94a -7.6119 114a 0.5412 1.59
96a -7.1158 114a 0.5412 1.01
96a -7.1158 115a 0.7636 3.18

131 singlet∆E (eV): 7.14Osc. strength : 9.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0014 104a -1.2953 1.21
91a -8.7480 106a -0.8144 3.89
92a -8.6206 106a -0.8144 4.61
92a -8.6206 107a -0.6754 1.46
93a -7.9668 109a 0.0403 3.89
94a -7.6119 112a 0.3480 5.92
95a -7.5118 108a -0.0744 9.13
95a -7.5118 109a 0.0403 2.1
95a -7.5118 110a 0.1760 29.48
95a -7.5118 111a 0.3167 3.71

132 singlet∆E (eV): 7.15Osc. strength : 2.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 104a -1.2953 7.8
90a -8.8106 106a -0.8144 4.69
90a -8.8106 108a -0.0744 1.23
91a -8.7480 106a -0.8144 30.76
94a -7.6119 110a 0.1760 11.9
94a -7.6119 114a 0.5412 2.7
99a -6.8794 115a 0.7636 3
99a -6.8794 116a 0.8421 6.89
99a -6.8794 118a 0.9755 3.44
99a -6.8794 119a 1.0319 2.79

133 singlet∆E (eV): 7.16Osc. strength : 1.23E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 102a -1.5410 1.33
88a -9.1895 103a -1.3730 1.65
88a -9.1895 104a -1.2953 2.01
89a -9.0014 103a -1.3730 2.72
89a -9.0014 104a -1.2953 1.51
89a -9.0014 105a -1.0151 1.82
90a -8.8106 108a -0.0744 1.72
91a -8.7480 106a -0.8144 40.87
93a -7.9668 108a -0.0744 1.25
94a -7.6119 109a 0.0403 1.52

134 singlet∆E (eV): 7.17Osc. strength : 7.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 102a -1.5410 1.05
88a -9.1895 104a -1.2953 10.78
90a -8.8106 106a -0.8144 2.36
92a -8.6206 106a -0.8144 11.47
92a -8.6206 107a -0.6754 1.05
93a -7.9668 109a 0.0403 2.1
94a -7.6119 109a 0.0403 2.89
94a -7.6119 110a 0.1760 11.49
94a -7.6119 112a 0.3480 6.14
95a -7.5118 108a -0.0744 2.96

135 singlet∆E (eV): 7.19Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 103a -1.3730 2.36
88a -9.1895 104a -1.2953 29
89a -9.0014 102a -1.5410 2.11
90a -8.8106 106a -0.8144 2.07
93a -7.9668 108a -0.0744 2.34
93a -7.9668 109a 0.0403 16.07
93a -7.9668 111a 0.3167 1.53
94a -7.6119 110a 0.1760 1.69
94a -7.6119 111a 0.3167 3.77
94a -7.6119 112a 0.3480 5.79

136 singlet∆E (eV): 7.21Osc. strength : 3.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 102a -1.5410 1.15
88a -9.1895 104a -1.2953 1.58
88a -9.1895 107a -0.6754 1.2
89a -9.0014 106a -0.8144 3.27
90a -8.8106 106a -0.8144 8.23
93a -7.9668 109a 0.0403 4.43
94a -7.6119 108a -0.0744 1.53
94a -7.6119 110a 0.1760 1
94a -7.6119 112a 0.3480 3.82
95a -7.5118 109a 0.0403 1.35

137 singlet∆E (eV): 7.21Osc. strength : 1.90E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 102a -1.5410 2.18
88a -9.1895 104a -1.2953 1.97
89a -9.0014 103a -1.3730 1.57
89a -9.0014 105a -1.0151 19.04
90a -8.8106 106a -0.8144 7.51
91a -8.7480 106a -0.8144 1.8
92a -8.6206 106a -0.8144 1.17
93a -7.9668 109a 0.0403 1.16
94a -7.6119 112a 0.3480 1.45
95a -7.5118 109a 0.0403 1.38

138 singlet∆E (eV): 7.23Osc. strength : 2.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 104a -1.2953 1.65
89a -9.0014 105a -1.0151 17.53
95a -7.5118 110a 0.1760 1.25
96a -7.1158 113a 0.4960 2.51
96a -7.1158 115a 0.7636 1.12
96a -7.1158 116a 0.8421 1.39
96a -7.1158 118a 0.9755 1.07
98a -6.9848 114a 0.5412 3.99
98a -6.9848 115a 0.7636 12.97
98a -6.9848 116a 0.8421 3.62

139 singlet∆E (eV): 7.23Osc. strength : 2.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 103a -1.3730 2.21
88a -9.1895 104a -1.2953 6.6
89a -9.0014 105a -1.0151 2.46
90a -8.8106 106a -0.8144 42.41
91a -8.7480 106a -0.8144 3.7
91a -8.7480 108a -0.0744 2.37
92a -8.6206 107a -0.6754 1.17
95a -7.5118 109a 0.0403 1.29
95a -7.5118 110a 0.1760 1.15
95a -7.5118 113a 0.4960 1.66

140 singlet∆E (eV): 7.24Osc. strength : 2.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0014 105a -1.0151 4.97
95a -7.5118 109a 0.0403 1.8
95a -7.5118 113a 0.4960 1.92
97a -7.0214 110a 0.1760 4.13
97a -7.0214 111a 0.3167 1.58
97a -7.0214 115a 0.7636 55.97
97a -7.0214 116a 0.8421 4.08
97a -7.0214 124a 1.6089 2.29
98a -6.9848 115a 0.7636 6.74

141 singlet∆E (eV): 7.24Osc. strength : 3.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.9668 109a 0.0403 3.1
94a -7.6119 112a 0.3480 2.2
95a -7.5118 109a 0.0403 14.96
95a -7.5118 110a 0.1760 11.55
95a -7.5118 111a 0.3167 9.16
95a -7.5118 112a 0.3480 6.38
95a -7.5118 113a 0.4960 15.41
95a -7.5118 114a 0.5412 1.61
95a -7.5118 115a 0.7636 1.67
95a -7.5118 120a 1.1910 1.65

142 singlet∆E (eV): 7.25Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 103a -1.3730 3.27
88a -9.1895 104a -1.2953 2.94
89a -9.0014 105a -1.0151 38.63
90a -8.8106 106a -0.8144 13.85
97a -7.0214 115a 0.7636 4.28
98a -6.9848 114a 0.5412 1.55
98a -6.9848 115a 0.7636 7.68
98a -6.9848 116a 0.8421 2.14
99a -6.8794 118a 0.9755 1.41
99a -6.8794 120a 1.1910 1.09

143 singlet∆E (eV): 7.27Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 104a -1.2953 1.13
88a -9.1895 106a -0.8144 5.93
88a -9.1895 107a -0.6754 2
89a -9.0014 106a -0.8144 14.41
89a -9.0014 107a -0.6754 8.59
91a -8.7480 106a -0.8144 1.56
91a -8.7480 107a -0.6754 1.38
92a -8.6206 107a -0.6754 14.42
93a -7.9668 108a -0.0744 3.6
94a -7.6119 111a 0.3167 2.15

144 singlet∆E (eV): 7.28Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 106a -0.8144 2.93
88a -9.1895 107a -0.6754 1.17
89a -9.0014 106a -0.8144 7.33
89a -9.0014 107a -0.6754 2.59
91a -8.7480 107a -0.6754 1.15
92a -8.6206 107a -0.6754 5.45
94a -7.6119 111a 0.3167 2.95
94a -7.6119 112a 0.3480 4.5
94a -7.6119 114a 0.5412 1.23
96a -7.1158 115a 0.7636 3.82

145 singlet∆E (eV): 7.30Osc. strength : 3.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0014 106a -0.8144 1.21
93a -7.9668 108a -0.0744 4.05
94a -7.6119 109a 0.0403 1.11
94a -7.6119 110a 0.1760 1.51
94a -7.6119 111a 0.3167 8.05
94a -7.6119 114a 0.5412 1.71
96a -7.1158 114a 0.5412 1.25
96a -7.1158 115a 0.7636 18.62
96a -7.1158 117a 0.9546 2.36
98a -6.9848 116a 0.8421 2.41

146 singlet∆E (eV): 7.31Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.9668 108a -0.0744 28.9
93a -7.9668 112a 0.3480 1.68
93a -7.9668 113a 0.4960 1.03
94a -7.6119 109a 0.0403 2.88
94a -7.6119 110a 0.1760 2.24
94a -7.6119 111a 0.3167 17.05
95a -7.5118 111a 0.3167 2.19
96a -7.1158 115a 0.7636 15.79
96a -7.1158 116a 0.8421 2.79
96a -7.1158 118a 0.9755 1.2

147 singlet∆E (eV): 7.32Osc. strength : 8.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 106a -0.8144 7.17
88a -9.1895 107a -0.6754 3.57
89a -9.0014 105a -1.0151 1.51
89a -9.0014 106a -0.8144 10.85
89a -9.0014 107a -0.6754 7.75
90a -8.8106 106a -0.8144 1.06
91a -8.7480 107a -0.6754 7.27
92a -8.6206 106a -0.8144 11.51
92a -8.6206 107a -0.6754 7.24
92a -8.6206 109a 0.0403 1.1

148 singlet∆E (eV): 7.33Osc. strength : 3.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 106a -0.8144 3.09
89a -9.0014 106a -0.8144 1.24
89a -9.0014 107a -0.6754 2.18
91a -8.7480 107a -0.6754 1.62
92a -8.6206 106a -0.8144 1.63
92a -8.6206 107a -0.6754 1.01
93a -7.9668 108a -0.0744 2.15
94a -7.6119 111a 0.3167 3.65
94a -7.6119 114a 0.5412 2.56
95a -7.5118 111a 0.3167 1.07

149 singlet∆E (eV): 7.34Osc. strength : 3.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 105a -1.0151 1.95
89a -9.0014 106a -0.8144 1.8
92a -8.6206 106a -0.8144 1.17
93a -7.9668 111a 0.3167 3.02
94a -7.6119 111a 0.3167 1.32
94a -7.6119 112a 0.3480 4.62
94a -7.6119 113a 0.4960 2.52
95a -7.5118 111a 0.3167 34.75
95a -7.5118 112a 0.3480 2.25
95a -7.5118 113a 0.4960 3.81

150 singlet∆E (eV): 7.35Osc. strength : 2.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 105a -1.0151 1.64
88a -9.1895 106a -0.8144 1.28
88a -9.1895 107a -0.6754 1.26
89a -9.0014 106a -0.8144 4.93
90a -8.8106 106a -0.8144 1.28
92a -8.6206 106a -0.8144 1.77
95a -7.5118 111a 0.3167 7.96
97a -7.0214 114a 0.5412 5.19
97a -7.0214 116a 0.8421 31.65
97a -7.0214 117a 0.9546 5.75

151 singlet∆E (eV): 7.35Osc. strength : 8.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 105a -1.0151 6.47
93a -7.9668 108a -0.0744 1.16
94a -7.6119 111a 0.3167 2.2
94a -7.6119 114a 0.5412 1.72
95a -7.5118 111a 0.3167 4.62
96a -7.1158 115a 0.7636 2.77
96a -7.1158 116a 0.8421 24.29
96a -7.1158 120a 1.1910 1.83
97a -7.0214 115a 0.7636 1.65
97a -7.0214 116a 0.8421 1.82

152 singlet∆E (eV): 7.36Osc. strength : 2.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 105a -1.0151 28.15
93a -7.9668 108a -0.0744 1.03
93a -7.9668 109a 0.0403 2.1
93a -7.9668 110a 0.1760 8.65
93a -7.9668 111a 0.3167 1.06
93a -7.9668 112a 0.3480 1.7
94a -7.6119 110a 0.1760 1.8
94a -7.6119 112a 0.3480 2.42
94a -7.6119 114a 0.5412 2.46
95a -7.5118 115a 0.7636 1.04

153 singlet∆E (eV): 7.37Osc. strength : 7.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 105a -1.0151 1.51
89a -9.0014 106a -0.8144 1.01
91a -8.7480 107a -0.6754 2.02
93a -7.9668 109a 0.0403 7.17
93a -7.9668 110a 0.1760 8.57
93a -7.9668 111a 0.3167 1.88
93a -7.9668 112a 0.3480 1.82
94a -7.6119 111a 0.3167 1.13
94a -7.6119 112a 0.3480 10.44
96a -7.1158 114a 0.5412 1.8

154 singlet∆E (eV): 7.37Osc. strength : 2.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 105a -1.0151 10.98
93a -7.9668 109a 0.0403 1.93
94a -7.6119 111a 0.3167 3.61
94a -7.6119 112a 0.3480 1.64
94a -7.6119 113a 0.4960 1.37
95a -7.5118 111a 0.3167 11.17
95a -7.5118 112a 0.3480 2.13
95a -7.5118 113a 0.4960 2.18
96a -7.1158 115a 0.7636 4.66
96a -7.1158 116a 0.8421 10.44

155 singlet∆E (eV): 7.38Osc. strength : 8.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 102a -1.5410 1.4
88a -9.1895 105a -1.0151 25.98
91a -8.7480 107a -0.6754 1.34
93a -7.9668 111a 0.3167 1.6
94a -7.6119 111a 0.3167 3.13
94a -7.6119 112a 0.3480 4.52
94a -7.6119 113a 0.4960 5.88
95a -7.5118 111a 0.3167 5.9
96a -7.1158 119a 1.0319 1.12
97a -7.0214 116a 0.8421 4.94

156 singlet∆E (eV): 7.39Osc. strength : 2.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 105a -1.0151 2.03
88a -9.1895 106a -0.8144 4.36
89a -9.0014 106a -0.8144 1.3
89a -9.0014 107a -0.6754 3.31
90a -8.8106 107a -0.6754 4.62
91a -8.7480 107a -0.6754 40.52
92a -8.6206 107a -0.6754 9.34
93a -7.9668 110a 0.1760 5.22
93a -7.9668 112a 0.3480 1.38
94a -7.6119 112a 0.3480 1.09

157 singlet∆E (eV): 7.41Osc. strength : 8.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 105a -1.0151 3.55
88a -9.1895 106a -0.8144 6.45
89a -9.0014 107a -0.6754 5.8
90a -8.8106 107a -0.6754 14.69
92a -8.6206 107a -0.6754 20.01
93a -7.9668 110a 0.1760 11.98
93a -7.9668 112a 0.3480 1.05
94a -7.6119 113a 0.4960 16.23
100a -6.6145 122a 1.4273 1.66

158 singlet∆E (eV): 7.41Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 107a -0.6754 1.18
89a -9.0014 106a -0.8144 6.91
90a -8.8106 106a -0.8144 2.21
90a -8.8106 107a -0.6754 4.09
91a -8.7480 107a -0.6754 32.98
92a -8.6206 106a -0.8144 1.11
92a -8.6206 107a -0.6754 6.88
93a -7.9668 109a 0.0403 1.71
93a -7.9668 110a 0.1760 5.21
93a -7.9668 112a 0.3480 1.12

159 singlet∆E (eV): 7.42Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0014 107a -0.6754 1.18
90a -8.8106 107a -0.6754 1.78
91a -8.7480 107a -0.6754 2.21
92a -8.6206 107a -0.6754 4.92
93a -7.9668 110a 0.1760 1.32
94a -7.6119 114a 0.5412 1.67
96a -7.1158 118a 0.9755 1.22
96a -7.1158 119a 1.0319 1.83
98a -6.9848 119a 1.0319 3.38
99a -6.8794 117a 0.9546 2.02

160 singlet∆E (eV): 7.43Osc. strength : 6.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.9668 109a 0.0403 1.5
94a -7.6119 113a 0.4960 1.1
94a -7.6119 114a 0.5412 5.95
95a -7.5118 110a 0.1760 1.52
95a -7.5118 114a 0.5412 2.81
95a -7.5118 115a 0.7636 2.93
96a -7.1158 115a 0.7636 2.46
96a -7.1158 117a 0.9546 3.91
96a -7.1158 118a 0.9755 6.25
98a -6.9848 117a 0.9546 2.75

161 singlet∆E (eV): 7.45Osc. strength : 2.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.9668 109a 0.0403 1.49
93a -7.9668 110a 0.1760 2.35
93a -7.9668 112a 0.3480 2.06
94a -7.6119 113a 0.4960 2.33
94a -7.6119 114a 0.5412 5.9
96a -7.1158 117a 0.9546 1.6
98a -6.9848 113a 0.4960 1.2
98a -6.9848 117a 0.9546 17.56
98a -6.9848 118a 0.9755 5.44
98a -6.9848 119a 1.0319 17.97

162 singlet∆E (eV): 7.45Osc. strength : 4.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0014 106a -0.8144 1.11
90a -8.8106 107a -0.6754 1.53
93a -7.9668 109a 0.0403 3.69
93a -7.9668 110a 0.1760 1.11
93a -7.9668 111a 0.3167 2.49
93a -7.9668 113a 0.4960 2.14
94a -7.6119 112a 0.3480 2.96
94a -7.6119 114a 0.5412 9.27
95a -7.5118 110a 0.1760 1.84
95a -7.5118 114a 0.5412 4.79

163 singlet∆E (eV): 7.45Osc. strength : 7.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.6119 113a 0.4960 5.11
94a -7.6119 114a 0.5412 13.25
95a -7.5118 110a 0.1760 5.1
95a -7.5118 111a 0.3167 3.94
95a -7.5118 112a 0.3480 1.05
95a -7.5118 114a 0.5412 15.8
95a -7.5118 115a 0.7636 13.73
95a -7.5118 116a 0.8421 5.86
95a -7.5118 120a 1.1910 3.4
96a -7.1158 115a 0.7636 2.51

164 singlet∆E (eV): 7.47Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 106a -0.8144 1.65
89a -9.0014 107a -0.6754 1.2
90a -8.8106 107a -0.6754 21.04
92a -8.6206 107a -0.6754 2.19
93a -7.9668 109a 0.0403 7.59
93a -7.9668 110a 0.1760 8.08
93a -7.9668 112a 0.3480 5.85
93a -7.9668 114a 0.5412 1.44
94a -7.6119 110a 0.1760 1.14
94a -7.6119 113a 0.4960 7.33

165 singlet∆E (eV): 7.47Osc. strength : 3.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 105a -1.0151 1.1
88a -9.1895 106a -0.8144 4.16
89a -9.0014 107a -0.6754 6
90a -8.8106 107a -0.6754 38.88
92a -8.6206 106a -0.8144 1.44
92a -8.6206 107a -0.6754 7.88
93a -7.9668 108a -0.0744 1.09
93a -7.9668 109a 0.0403 3.23
93a -7.9668 110a 0.1760 3.04
93a -7.9668 112a 0.3480 1.06

166 singlet∆E (eV): 7.49Osc. strength : 2.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8106 107a -0.6754 2.01
94a -7.6119 118a 0.9755 1.29
94a -7.6119 119a 1.0319 1.22
96a -7.1158 116a 0.8421 1.74
96a -7.1158 117a 0.9546 21.49
96a -7.1158 118a 0.9755 3.4
96a -7.1158 119a 1.0319 1.73
96a -7.1158 120a 1.1910 2.22
98a -6.9848 118a 0.9755 4.9
98a -6.9848 119a 1.0319 1.95

167 singlet∆E (eV): 7.50Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.1158 119a 1.0319 1.81
97a -7.0214 117a 0.9546 2.02
98a -6.9848 114a 0.5412 1.87
98a -6.9848 116a 0.8421 2.56
98a -6.9848 117a 0.9546 7.2
98a -6.9848 118a 0.9755 16.04
98a -6.9848 119a 1.0319 10.93
98a -6.9848 120a 1.1910 19.03
98a -6.9848 121a 1.3266 2
99a -6.8794 118a 0.9755 6.82

168 singlet∆E (eV): 7.51Osc. strength : 5.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.9668 109a 0.0403 1.49
94a -7.6119 113a 0.4960 3.44
97a -7.0214 116a 0.8421 3.14
97a -7.0214 117a 0.9546 15.91
97a -7.0214 118a 0.9755 28.55
97a -7.0214 119a 1.0319 4.95
97a -7.0214 121a 1.3266 13.49
97a -7.0214 122a 1.4273 1.06
98a -6.9848 119a 1.0319 2.49
98a -6.9848 120a 1.1910 2.74

169 singlet∆E (eV): 7.51Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8106 107a -0.6754 2.71
93a -7.9668 109a 0.0403 4.16
93a -7.9668 114a 0.5412 1.01
94a -7.6119 112a 0.3480 2.89
94a -7.6119 113a 0.4960 12.62
94a -7.6119 114a 0.5412 5.01
96a -7.1158 117a 0.9546 8.97
96a -7.1158 118a 0.9755 6.77
96a -7.1158 119a 1.0319 5.62
97a -7.0214 116a 0.8421 1.19

170 singlet∆E (eV): 7.52Osc. strength : 6.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.9668 111a 0.3167 1.15
94a -7.6119 115a 0.7636 1.06
94a -7.6119 117a 0.9546 1.01
96a -7.1158 116a 0.8421 1.97
96a -7.1158 118a 0.9755 13.5
96a -7.1158 122a 1.4273 1.14
97a -7.0214 118a 0.9755 1.66
97a -7.0214 119a 1.0319 1.57
98a -6.9848 120a 1.1910 10.99
99a -6.8794 118a 0.9755 2.53

171 singlet∆E (eV): 7.54Osc. strength : 1.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0014 106a -0.8144 1.51
93a -7.9668 109a 0.0403 1.11
93a -7.9668 110a 0.1760 5.64
93a -7.9668 111a 0.3167 45.6
93a -7.9668 112a 0.3480 7.47
93a -7.9668 114a 0.5412 1.94
94a -7.6119 108a -0.0744 1.66
94a -7.6119 113a 0.4960 4.96
94a -7.6119 114a 0.5412 3.26
94a -7.6119 116a 0.8421 3.98

172 singlet∆E (eV): 7.55Osc. strength : 8.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.6119 114a 0.5412 4.28
96a -7.1158 116a 0.8421 2.39
96a -7.1158 117a 0.9546 6.14
96a -7.1158 119a 1.0319 5.31
96a -7.1158 120a 1.1910 3.51
97a -7.0214 117a 0.9546 2.87
97a -7.0214 118a 0.9755 2.49
97a -7.0214 119a 1.0319 17.52
97a -7.0214 120a 1.1910 5.43
97a -7.0214 121a 1.3266 7.54

173 singlet∆E (eV): 7.55Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.9668 111a 0.3167 1.33
94a -7.6119 114a 0.5412 2.52
96a -7.1158 117a 0.9546 2.04
96a -7.1158 119a 1.0319 10.24
96a -7.1158 120a 1.1910 2.71
97a -7.0214 117a 0.9546 1.32
97a -7.0214 118a 0.9755 5.63
97a -7.0214 119a 1.0319 25.75
97a -7.0214 120a 1.1910 6.41
97a -7.0214 121a 1.3266 8.05

174 singlet∆E (eV): 7.56Osc. strength : 5.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.9668 110a 0.1760 2.32
93a -7.9668 112a 0.3480 1.72
94a -7.6119 113a 0.4960 1.68
94a -7.6119 114a 0.5412 1.1
94a -7.6119 115a 0.7636 1.13
95a -7.5118 114a 0.5412 1.42
96a -7.1158 119a 1.0319 3.62
98a -6.9848 115a 0.7636 3.81
98a -6.9848 116a 0.8421 3.54
98a -6.9848 118a 0.9755 10.15

175 singlet∆E (eV): 7.58Osc. strength : 4.52E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.9668 110a 0.1760 5.45
93a -7.9668 112a 0.3480 4.25
93a -7.9668 114a 0.5412 4.93
94a -7.6119 113a 0.4960 2.95
94a -7.6119 115a 0.7636 5.26
94a -7.6119 116a 0.8421 3.57
95a -7.5118 114a 0.5412 8.3
95a -7.5118 115a 0.7636 6.26
96a -7.1158 116a 0.8421 1.79
96a -7.1158 117a 0.9546 1.77

176 singlet∆E (eV): 7.59Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.9668 112a 0.3480 3.28
94a -7.6119 119a 1.0319 1.06
96a -7.1158 117a 0.9546 1.97
96a -7.1158 118a 0.9755 4.71
96a -7.1158 120a 1.1910 4.38
96a -7.1158 121a 1.3266 6.24
98a -6.9848 117a 0.9546 1.94
98a -6.9848 118a 0.9755 1.94
98a -6.9848 121a 1.3266 4.23
99a -6.8794 117a 0.9546 1.24

177 singlet∆E (eV): 7.60Osc. strength : 6.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.9668 112a 0.3480 5.5
93a -7.9668 113a 0.4960 1.61
95a -7.5118 110a 0.1760 1.16
95a -7.5118 112a 0.3480 2.24
95a -7.5118 113a 0.4960 3.31
95a -7.5118 114a 0.5412 33.42
95a -7.5118 115a 0.7636 18.13
95a -7.5118 122a 1.4273 2.92
96a -7.1158 118a 0.9755 2.64
96a -7.1158 119a 1.0319 2.97

178 singlet∆E (eV): 7.62Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.9668 113a 0.4960 1.19
96a -7.1158 119a 1.0319 5.25
96a -7.1158 122a 1.4273 1.55
99a -6.8794 117a 0.9546 1
99a -6.8794 118a 0.9755 1.64
99a -6.8794 121a 1.3266 1.05
99a -6.8794 122a 1.4273 6.58
100a -6.6145 122a 1.4273 2.15
100a -6.6145 123a 1.5427 3.56
100a -6.6145 124a 1.6089 3.79

179 singlet∆E (eV): 7.63Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.9668 110a 0.1760 3.5
93a -7.9668 111a 0.3167 6.3
93a -7.9668 112a 0.3480 20.12
93a -7.9668 113a 0.4960 1.37
93a -7.9668 114a 0.5412 2.17
94a -7.6119 109a 0.0403 1.08
94a -7.6119 114a 0.5412 1.09
94a -7.6119 115a 0.7636 2.71
96a -7.1158 117a 0.9546 4.07
96a -7.1158 118a 0.9755 5.5

180 singlet∆E (eV): 7.64Osc. strength : 7.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.9668 110a 0.1760 2.65
93a -7.9668 111a 0.3167 8.62
93a -7.9668 112a 0.3480 12.89
93a -7.9668 113a 0.4960 4.18
93a -7.9668 114a 0.5412 2.75
94a -7.6119 115a 0.7636 1.66
94a -7.6119 116a 0.8421 1.52
96a -7.1158 117a 0.9546 1.84
96a -7.1158 118a 0.9755 1.3
96a -7.1158 119a 1.0319 1.03

181 singlet∆E (eV): 7.67Osc. strength : 7.99E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.9668 114a 0.5412 1.26
94a -7.6119 115a 0.7636 1.45
96a -7.1158 117a 0.9546 3.51
98a -6.9848 117a 0.9546 10.66
98a -6.9848 118a 0.9755 8.05
98a -6.9848 119a 1.0319 6.12
98a -6.9848 120a 1.1910 1.01
98a -6.9848 121a 1.3266 10.14
98a -6.9848 123a 1.5427 1.15
99a -6.8794 117a 0.9546 2.02

182 singlet∆E (eV): 7.67Osc. strength : 2.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.9668 111a 0.3167 2.26
93a -7.9668 112a 0.3480 1.06
93a -7.9668 113a 0.4960 8.87
93a -7.9668 114a 0.5412 15.85
94a -7.6119 115a 0.7636 6.95
94a -7.6119 116a 0.8421 8.73
95a -7.5118 114a 0.5412 1.5
95a -7.5118 115a 0.7636 1.61
96a -7.1158 118a 0.9755 2.57
96a -7.1158 119a 1.0319 1.13

183 singlet∆E (eV): 7.69Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.9668 113a 0.4960 1.55
96a -7.1158 117a 0.9546 2.1
96a -7.1158 118a 0.9755 2.71
96a -7.1158 120a 1.1910 16.45
96a -7.1158 124a 1.6089 1.03
98a -6.9848 117a 0.9546 6.28
98a -6.9848 118a 0.9755 2.92
98a -6.9848 119a 1.0319 1.93
98a -6.9848 121a 1.3266 11.76
99a -6.8794 120a 1.1910 1.34

184 singlet∆E (eV): 7.72Osc. strength : 5.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.9668 113a 0.4960 1.59
96a -7.1158 117a 0.9546 2.26
96a -7.1158 120a 1.1910 2.05
96a -7.1158 124a 1.6089 1.34
97a -7.0214 117a 0.9546 1.21
97a -7.0214 119a 1.0319 2.16
97a -7.0214 121a 1.3266 1.43
98a -6.9848 119a 1.0319 1.36
98a -6.9848 121a 1.3266 2.33
99a -6.8794 123a 1.5427 41.92

185 singlet∆E (eV): 7.73Osc. strength : 6.98E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.0214 116a 0.8421 1.91
97a -7.0214 117a 0.9546 6.78
97a -7.0214 118a 0.9755 12.37
97a -7.0214 119a 1.0319 30.82
97a -7.0214 120a 1.1910 18.41
97a -7.0214 121a 1.3266 11.78
99a -6.8794 123a 1.5427 6.32

186 singlet∆E (eV): 7.73Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 106a -0.8144 2.21
89a -9.0014 107a -0.6754 3.41
92a -8.6206 109a 0.0403 2.92
93a -7.9668 111a 0.3167 1.91
93a -7.9668 112a 0.3480 2.51
93a -7.9668 113a 0.4960 36.38
93a -7.9668 114a 0.5412 2.66
94a -7.6119 113a 0.4960 1.39
94a -7.6119 114a 0.5412 1.24
94a -7.6119 116a 0.8421 2.16

187 singlet∆E (eV): 7.74Osc. strength : 2.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.9668 113a 0.4960 5.42
94a -7.6119 114a 0.5412 1.32
96a -7.1158 120a 1.1910 1.83
97a -7.0214 115a 0.7636 3.11
97a -7.0214 117a 0.9546 1.19
97a -7.0214 118a 0.9755 1.78
97a -7.0214 120a 1.1910 13.29
97a -7.0214 121a 1.3266 6.51
97a -7.0214 122a 1.4273 6.8
97a -7.0214 123a 1.5427 4.01

188 singlet∆E (eV): 7.75Osc. strength : 6.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 106a -0.8144 26.93
89a -9.0014 107a -0.6754 25.08
89a -9.0014 108a -0.0744 1.01
92a -8.6206 108a -0.0744 10.95
92a -8.6206 109a 0.0403 6.58
92a -8.6206 110a 0.1760 3.02
94a -7.6119 115a 0.7636 1.47
95a -7.5118 118a 0.9755 2.84
95a -7.5118 119a 1.0319 3.22
97a -7.0214 120a 1.1910 1.7

189 singlet∆E (eV): 7.76Osc. strength : 4.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.6206 108a -0.0744 2.93
92a -8.6206 109a 0.0403 5.01
92a -8.6206 110a 0.1760 1.66
95a -7.5118 112a 0.3480 3.84
95a -7.5118 116a 0.8421 1.41
95a -7.5118 117a 0.9546 2.28
95a -7.5118 118a 0.9755 19.79
95a -7.5118 119a 1.0319 22.17
96a -7.1158 121a 1.3266 1.98
97a -7.0214 120a 1.1910 5.09

190 singlet∆E (eV): 7.76Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 106a -0.8144 7.03
89a -9.0014 107a -0.6754 6.76
93a -7.9668 112a 0.3480 1.31
93a -7.9668 113a 0.4960 1.12
95a -7.5118 112a 0.3480 1.95
95a -7.5118 117a 0.9546 1.17
95a -7.5118 118a 0.9755 10.22
95a -7.5118 119a 1.0319 11.3
96a -7.1158 119a 1.0319 1.13
96a -7.1158 121a 1.3266 1.75

191 singlet∆E (eV): 7.77Osc. strength : 4.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.6206 108a -0.0744 1.03
92a -8.6206 109a 0.0403 1.28
93a -7.9668 113a 0.4960 5.41
96a -7.1158 119a 1.0319 1.47
96a -7.1158 120a 1.1910 2.09
96a -7.1158 127a 1.8232 1.9
97a -7.0214 120a 1.1910 2.24
99a -6.8794 123a 1.5427 2.45
99a -6.8794 124a 1.6089 1.05
99a -6.8794 126a 1.7547 1.19

192 singlet∆E (eV): 7.77Osc. strength : 9.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 106a -0.8144 6.92
89a -9.0014 106a -0.8144 1.39
89a -9.0014 107a -0.6754 8.34
92a -8.6206 106a -0.8144 1.03
92a -8.6206 108a -0.0744 11.72
92a -8.6206 109a 0.0403 22.26
92a -8.6206 110a 0.1760 6.93
93a -7.9668 113a 0.4960 5.63
94a -7.6119 115a 0.7636 1.99
96a -7.1158 121a 1.3266 4.47

193 singlet∆E (eV): 7.80Osc. strength : 7.98E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 107a -0.6754 12.78
89a -9.0014 106a -0.8144 3.02
93a -7.9668 113a 0.4960 3
96a -7.1158 121a 1.3266 17.96
96a -7.1158 123a 1.5427 2.69
98a -6.9848 123a 1.5427 8.81
98a -6.9848 124a 1.6089 1.19
99a -6.8794 121a 1.3266 3.54
99a -6.8794 122a 1.4273 2.28
99a -6.8794 124a 1.6089 10.51

194 singlet∆E (eV): 7.81Osc. strength : 1.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -11.1791 101a -1.7709 1.63
87a -10.9096 101a -1.7709 1.79
88a -9.1895 107a -0.6754 44.71
89a -9.0014 106a -0.8144 9.74
89a -9.0014 109a 0.0403 2.16
90a -8.8106 108a -0.0744 1.05
92a -8.6206 110a 0.1760 1.22
94a -7.6119 117a 0.9546 1.19
96a -7.1158 121a 1.3266 6.37
97a -7.0214 123a 1.5427 1.5

195 singlet∆E (eV): 7.81Osc. strength : 9.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.6370 101a -1.7709 6.71
83a -11.3892 101a -1.7709 2.11
84a -11.2852 101a -1.7709 4.3
85a -11.1791 101a -1.7709 24.42
86a -11.0406 101a -1.7709 12.23
87a -10.9096 101a -1.7709 20.47
88a -9.1895 107a -0.6754 4.55
90a -8.8106 108a -0.0744 1.18
91a -8.7480 108a -0.0744 1.59
93a -7.9668 113a 0.4960 1.16

196 singlet∆E (eV): 7.82Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8106 108a -0.0744 4.2
91a -8.7480 108a -0.0744 3.79
91a -8.7480 109a 0.0403 1.02
94a -7.6119 115a 0.7636 2.99
94a -7.6119 116a 0.8421 3.35
96a -7.1158 121a 1.3266 12.24
96a -7.1158 122a 1.4273 2.74
97a -7.0214 118a 0.9755 1.05
97a -7.0214 120a 1.1910 2.13
97a -7.0214 121a 1.3266 2.38

197 singlet∆E (eV): 7.82Osc. strength : 6.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -11.1791 101a -1.7709 1.75
87a -10.9096 101a -1.7709 1.4
88a -9.1895 107a -0.6754 1.6
96a -7.1158 122a 1.4273 1.65
97a -7.0214 120a 1.1910 2.69
97a -7.0214 121a 1.3266 1.67
97a -7.0214 123a 1.5427 9.97
97a -7.0214 124a 1.6089 1.23
98a -6.9848 121a 1.3266 2.36
98a -6.9848 123a 1.5427 21.97

198 singlet∆E (eV): 7.83Osc. strength : 6.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -11.1791 101a -1.7709 2.46
86a -11.0406 101a -1.7709 1.51
87a -10.9096 101a -1.7709 1.8
90a -8.8106 108a -0.0744 1.76
90a -8.8106 109a 0.0403 1.24
91a -8.7480 108a -0.0744 8.38
96a -7.1158 121a 1.3266 6.37
97a -7.0214 120a 1.1910 2.51
97a -7.0214 121a 1.3266 1.8
97a -7.0214 123a 1.5427 16.57

199 singlet∆E (eV): 7.84Osc. strength : 7.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 107a -0.6754 1.21
90a -8.8106 106a -0.8144 2.35
90a -8.8106 108a -0.0744 7.59
90a -8.8106 109a 0.0403 2.89
91a -8.7480 108a -0.0744 25.56
92a -8.6206 108a -0.0744 1.05
94a -7.6119 115a 0.7636 9.95
94a -7.6119 116a 0.8421 2.72
97a -7.0214 120a 1.1910 4.96
97a -7.0214 121a 1.3266 3.76

200 singlet∆E (eV): 7.85Osc. strength : 1.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.1895 107a -0.6754 1.37
90a -8.8106 108a -0.0744 9.17
91a -8.7480 108a -0.0744 3.86
91a -8.7480 109a 0.0403 2.67
92a -8.6206 109a 0.0403 3.66
93a -7.9668 110a 0.1760 1.23
93a -7.9668 114a 0.5412 3.54
94a -7.6119 115a 0.7636 28.58
94a -7.6119 116a 0.8421 5.94
98a -6.9848 122a 1.4273 13.72

Final results

Total Energy -1965.20062434 Eh
Final Single Point Energy -1965.11606167
Nuclear Repulsion 2668.29812868 Eh

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