GENERAL INFO

Title: /Principal_dataset/3a 3a-f__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328902
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H13ClN6O2S2
Calculation type: Single point
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 C22 1.647491
S2 C20 1.647288
Cl3 C11 1.727523
N4 C23 1.334616
N4 H29 1.004537
N4 H30 1.029512
N5 C17 1.342453
N5 H31 1.026822
N5 H32 1.004682
O6 C26 1.234052
O7 C16 1.230833
C8 C12 1.522740
C8 C15 1.509498
C8 H35 1.095130
C8 C25 1.507105
C9 C10 1.385025
C9 H36 1.082602
C9 C11 1.383473
C10 C12 1.389397
C10 H37 1.083362
C11 C13 1.384829
C12 C14 1.389888
C13 C14 1.383677
C13 H38 1.082519
C14 H39 1.083626
C15 C16 1.422692
C15 C17 1.379656
C16 N18 1.394550
C17 N19 1.370963
N18 H34 1.009665
N18 C20 1.350777
N19 C20 1.363839
N19 H28 1.008188
N21 C23 1.372783
N21 C22 1.363072
N21 H27 1.008268
C22 N24 1.351556
C23 C25 1.380425
N24 C26 1.391643
N24 H33 1.009429
C25 C26 1.422133

Total SCF energy

Value Units
Total Energy -2313.63622225 Eh
Nuclear Repulsion 2782.48806445 Eh
Electronic Energy -5096.12428670 Eh
One Electron Energy -8709.35481347 Eh
Two Electron Energy 3613.23052677 Eh
Potential Energy -4619.91213256 Eh
Kinetic Energy 2306.27591031 Eh
Virial Ratio 2.00319143

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.07399 1.85969 -0.21431
y -7.92615 7.46588 -0.46027
z -1.38410 1.34768 -0.03642
μ [Debye] 1.29382

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root Spin Total energy (au) ∆E (eV) ∆E (cm-1) nm osc. strength Transition dipole moment
x y z Total
GS Singlet -85.025770 0.00 0 0.0000
1 singlet -84.880465 3.95 31891 313.575 1.03E-04 2.47E-02 2.08E-02 4.21E-03 3.27E-02
2 singlet -84.880179 3.96 31953 312.960 3.05E-05 6.70E-03 6.11E-03 -1.52E-02 1.78E-02
3 singlet -84.866397 4.34 34978 285.896 3.39E-01 1.74 -2.95E-01 -2.22E-01 1.78
4 singlet -84.864145 4.40 35472 281.912 1.10E-02 2.79E-01 -1.33E-01 -7.84E-02 3.19E-01
5 singlet -84.855056 4.65 37467 266.903 2.67E-02 -6.73E-02 2.88E-01 3.83E-01 4.84E-01
6 singlet -84.853078 4.70 37901 263.845 3.53E-02 1.44E-01 4.34E-01 -3.10E-01 5.53E-01
7 singlet -84.851079 4.75 38340 260.826 2.61E-02 2.29E-01 -3.25E-01 2.56E-01 4.73E-01
8 singlet -84.849143 4.81 38765 257.968 1.47E-02 -2.73E-01 -1.07E-01 -1.98E-01 3.54E-01
9 singlet -84.848600 4.82 38884 257.177 2.52E-02 2.48E-01 2.47E-01 3.01E-01 4.62E-01
10 singlet -84.848249 4.83 38961 256.668 1.20E-01 -1.58E-01 -8.11E-01 -5.81E-01 1.01
11 singlet -84.845663 4.90 39529 252.984 1.39E-03 -3.44E-02 -6.42E-02 7.94E-02 1.07E-01
12 singlet -84.842378 4.99 40250 248.452 9.99E-02 -8.83E-01 1.66E-01 9.55E-02 9.04E-01
13 singlet -84.840776 5.03 40601 246.300 1.72E-03 7.32E-02 -2.45E-02 -8.93E-02 1.18E-01
14 singlet -84.840711 5.04 40615 246.214 8.26E-02 -8.18E-01 -1.86E-03 5.19E-04 8.18E-01
15 singlet -84.840206 5.05 40726 245.543 9.31E-03 -1.75E-01 -1.55E-01 -1.43E-01 2.74E-01
16 singlet -84.838892 5.09 41015 243.817 1.08E-01 -4.81E-02 -6.69E-01 -6.45E-01 9.31E-01
17 singlet -84.838383 5.10 41127 243.154 7.45E-03 -1.92E-01 1.49E-01 -5.36E-03 2.44E-01
18 singlet -84.838035 5.11 41203 242.704 5.17E-03 -1.35E-02 -1.13E-01 -1.68E-01 2.03E-01
19 singlet -84.837405 5.13 41341 241.892 6.78E-03 1.29E-01 1.82E-01 6.31E-02 2.32E-01
20 singlet -84.836127 5.16 41622 240.263 1.09E-02 -2.62E-01 7.33E-02 -1.10E-01 2.94E-01
21 singlet -84.834982 5.19 41873 238.820 2.60E-02 -4.49E-01 -3.15E-02 -4.36E-02 4.52E-01
22 singlet -84.832272 5.27 42468 235.475 4.57E-02 -5.49E-01 -3.78E-02 2.27E-01 5.95E-01
23 singlet -84.830498 5.31 42857 233.337 1.47E-02 -7.98E-02 -2.10E-01 2.49E-01 3.36E-01
24 singlet -84.830180 5.32 42927 232.957 3.34E-02 3.88E-01 1.82E-01 -2.69E-01 5.06E-01
25 singlet -84.829692 5.34 43034 232.377 5.38E-03 -4.64E-02 -1.57E-01 1.19E-01 2.02E-01
26 singlet -84.828779 5.36 43234 231.300 1.87E-03 -7.04E-02 7.92E-02 5.49E-02 1.19E-01
27 singlet -84.826366 5.43 43764 228.501 2.54E-01 -1.24 5.90E-01 -6.01E-02 1.38
28 singlet -84.825865 5.44 43874 227.929 4.32E-02 -5.00E-01 -7.01E-02 -2.63E-01 5.69E-01
29 singlet -84.825598 5.45 43933 227.624 6.86E-02 -5.39E-01 4.44E-01 1.58E-01 7.17E-01
30 singlet -84.822681 5.53 44573 224.355 1.30E-02 -2.79E-01 1.25E-01 4.40E-02 3.10E-01
31 singlet -84.821441 5.56 44845 222.994 2.83E-03 1.18E-01 -1.90E-02 7.94E-02 1.44E-01
32 singlet -84.819164 5.62 45345 220.535 1.58E-02 1.50E-01 2.93E-01 8.05E-02 3.39E-01
33 singlet -84.819066 5.62 45366 220.431 3.87E-02 5.12E-01 -1.33E-01 3.05E-02 5.30E-01
34 singlet -84.818437 5.64 45504 219.762 1.04E-01 -1.82E-01 -5.43E-01 -6.51E-01 8.67E-01
35 singlet -84.817511 5.67 45707 218.785 3.16E-03 8.68E-02 -1.21E-01 2.30E-02 1.51E-01
36 singlet -84.816638 5.69 45899 217.872 1.08E-03 2.00E-02 -3.93E-02 -7.65E-02 8.83E-02
37 singlet -84.816463 5.70 45937 217.690 3.22E-03 6.67E-02 5.94E-02 1.23E-01 1.52E-01
38 singlet -84.815000 5.74 46258 216.179 2.62E-02 2.24E-01 -3.29E-01 -1.67E-01 4.32E-01
39 singlet -84.814739 5.74 46316 215.911 1.60E-03 4.00E-02 -2.09E-02 9.66E-02 1.06E-01
40 singlet -84.814436 5.75 46382 215.602 9.70E-04 -4.37E-02 7.04E-02 -4.12E-03 8.30E-02
41 singlet -84.813629 5.77 46559 214.782 1.78E-02 1.24E-01 2.23E-01 2.46E-01 3.54E-01
42 singlet -84.813224 5.78 46648 214.372 3.33E-03 -4.77E-02 -1.07E-01 -9.88E-02 1.53E-01
43 singlet -84.812663 5.80 46771 213.808 4.93E-04 -2.23E-02 -5.70E-03 -5.42E-02 5.89E-02
44 singlet -84.812207 5.81 46871 213.352 1.43E-03 -4.77E-02 1.85E-02 -8.63E-02 1.00E-01
45 singlet -84.812135 5.81 46887 213.280 1.33E-03 -1.97E-02 4.85E-02 8.16E-02 9.70E-02
46 singlet -84.811909 5.82 46937 213.055 4.88E-03 -1.22E-02 -1.84E-01 1.31E-02 1.85E-01
47 singlet -84.811598 5.83 47005 212.745 6.40E-03 1.57E-01 -1.32E-01 -5.05E-02 2.11E-01
48 singlet -84.810981 5.84 47141 212.134 8.26E-04 -2.18E-02 4.17E-02 5.95E-02 7.59E-02
49 singlet -84.810291 5.86 47292 211.454 2.32E-03 -4.71E-02 1.15E-01 -2.36E-02 1.27E-01
50 singlet -84.809751 5.88 47410 210.926 4.89E-03 -1.43E-01 9.73E-03 -1.15E-01 1.84E-01
51 singlet -84.809336 5.89 47502 210.522 2.82E-02 -2.60E-01 -3.49E-01 -7.54E-02 4.42E-01
52 singlet -84.808166 5.92 47758 209.390 2.02E-02 -1.97E-02 1.81E-01 3.25E-01 3.73E-01
53 singlet -84.807442 5.94 47917 208.695 5.36E-02 3.25E-01 -5.10E-01 4.09E-02 6.07E-01
54 singlet -84.806200 5.97 48190 207.515 6.09E-02 -5.11E-01 -3.92E-01 3.34E-03 6.45E-01
55 singlet -84.805125 6.00 48426 206.503 5.09E-02 -2.63E-01 -4.23E-02 5.24E-01 5.88E-01
56 singlet -84.804780 6.01 48501 206.182 1.00E-02 1.70E-01 1.75E-01 -8.97E-02 2.60E-01
57 singlet -84.804524 6.02 48558 205.943 1.49E-02 -2.41E-02 2.89E-01 -1.31E-01 3.18E-01
58 singlet -84.802236 6.08 49060 203.835 1.78E-02 -1.63E-01 -2.99E-01 -5.77E-02 3.46E-01
59 singlet -84.801993 6.09 49113 203.614 3.77E-02 -8.66E-02 -4.81E-01 1.18E-01 5.02E-01
60 singlet -84.801691 6.10 49179 203.339 1.31E-02 2.56E-01 1.37E-01 -5.41E-02 2.96E-01
61 singlet -84.800920 6.12 49349 202.642 1.26E-02 -1.98E-01 -1.48E-01 1.52E-01 2.90E-01
62 singlet -84.800360 6.13 49472 202.138 4.67E-02 4.49E-01 1.52E-01 -2.93E-01 5.57E-01
63 singlet -84.799871 6.15 49579 201.701 3.03E-03 4.76E-02 1.28E-01 -3.53E-02 1.41E-01
64 singlet -84.799327 6.16 49698 201.216 5.49E-02 2.84E-01 4.27E-01 -3.16E-01 6.03E-01
65 singlet -84.798645 6.18 49848 200.612 1.01E-02 2.86E-02 7.72E-03 2.56E-01 2.58E-01
66 singlet -84.797938 6.20 50003 199.990 4.25E-02 -1.94E-01 -4.10E-01 -2.70E-01 5.29E-01
67 singlet -84.796243 6.25 50375 198.513 7.44E-03 1.45E-01 1.61E-01 3.77E-02 2.20E-01
68 singlet -84.795775 6.26 50478 198.109 2.35E-02 -1.41E-01 -3.61E-01 -5.01E-02 3.91E-01
69 singlet -84.795655 6.26 50504 198.006 9.66E-03 -4.98E-02 2.43E-01 -3.54E-02 2.51E-01
70 singlet -84.793920 6.31 50885 196.524 6.30E-03 -5.34E-02 -1.49E-01 -1.24E-01 2.02E-01
71 singlet -84.792921 6.34 51104 195.680 3.03E-04 -2.73E-02 3.22E-02 1.28E-02 4.41E-02
72 singlet -84.792796 6.34 51132 195.576 2.69E-03 -3.24E-02 -1.15E-01 -5.43E-02 1.31E-01
73 singlet -84.791840 6.37 51341 194.776 1.27E-03 -2.95E-02 4.11E-02 -7.48E-02 9.03E-02
74 singlet -84.791280 6.38 51464 194.311 1.18E-02 6.99E-02 2.22E-01 -1.45E-01 2.74E-01
75 singlet -84.790893 6.39 51549 193.991 8.24E-04 3.04E-02 4.09E-02 -5.15E-02 7.25E-02
76 singlet -84.789215 6.44 51918 192.615 2.59E-03 -6.37E-02 -9.47E-02 5.83E-02 1.28E-01
77 singlet -84.788482 6.46 52078 192.020 4.86E-04 -3.19E-02 -3.24E-02 3.15E-02 5.54E-02
78 singlet -84.787520 6.48 52290 191.244 5.75E-03 -1.83E-01 -2.71E-02 -4.40E-02 1.90E-01
79 singlet -84.786556 6.51 52501 190.474 1.82E-03 -5.56E-02 3.18E-02 8.54E-02 1.06E-01
80 singlet -84.786339 6.52 52549 190.301 1.61E-03 -2.01E-02 -6.57E-02 -7.34E-02 1.00E-01
81 singlet -84.786184 6.52 52583 190.178 5.73E-03 1.85E-01 3.15E-02 -2.34E-02 1.89E-01
82 singlet -84.785844 6.53 52657 189.909 3.80E-03 -1.13E-01 -9.11E-02 -5.20E-02 1.54E-01
83 singlet -84.785379 6.54 52759 189.541 9.21E-04 4.29E-02 3.98E-02 4.80E-02 7.58E-02
84 singlet -84.785243 6.54 52789 189.434 4.97E-03 4.11E-02 6.09E-02 1.60E-01 1.76E-01
85 singlet -84.784998 6.55 52843 189.241 2.26E-02 2.36E-01 -1.70E-01 -2.37E-01 3.76E-01
86 singlet -84.784401 6.57 52974 188.773 2.46E-03 -1.22E-01 1.67E-02 -1.16E-02 1.23E-01
87 singlet -84.784148 6.57 53030 188.576 9.68E-04 5.20E-02 4.93E-02 -2.93E-02 7.75E-02
88 singlet -84.783503 6.59 53171 188.074 1.01E-02 -5.33E-02 -5.04E-02 -2.40E-01 2.51E-01
89 singlet -84.783173 6.60 53244 187.817 8.10E-03 -9.35E-03 -2.01E-01 -9.79E-02 2.23E-01
90 singlet -84.782959 6.61 53291 187.652 2.64E-03 1.34E-02 -1.25E-01 1.92E-02 1.27E-01
91 singlet -84.782045 6.63 53491 186.949 2.11E-03 -6.57E-02 8.91E-02 -2.71E-02 1.14E-01
92 singlet -84.780772 6.67 53771 185.977 7.72E-03 1.24E-01 -1.76E-01 -2.31E-02 2.17E-01
93 singlet -84.780711 6.67 53784 185.931 6.40E-03 -1.64E-01 -1.09E-01 1.60E-04 1.97E-01
94 singlet -84.779852 6.69 53973 185.281 5.14E-03 -1.50E-01 4.87E-02 7.94E-02 1.77E-01
95 singlet -84.779699 6.70 54006 185.166 1.54E-02 -2.56E-01 3.16E-03 -1.68E-01 3.07E-01
96 singlet -84.779600 6.70 54028 185.092 4.83E-04 2.55E-02 -2.47E-02 4.10E-02 5.43E-02
97 singlet -84.779242 6.71 54106 184.823 3.72E-03 8.96E-02 2.30E-02 -1.18E-01 1.50E-01
98 singlet -84.778495 6.73 54270 184.264 6.02E-04 1.48E-02 2.67E-02 5.21E-02 6.04E-02
99 singlet -84.777967 6.74 54386 183.872 8.28E-03 1.99E-01 9.32E-02 4.14E-02 2.23E-01
100 singlet -84.777853 6.75 54411 183.788 9.27E-03 -2.24E-01 -1.25E-02 7.52E-02 2.36E-01
101 singlet -84.777455 6.76 54499 183.493 6.66E-03 -1.84E-01 -2.71E-02 7.40E-02 2.00E-01
102 singlet -84.776487 6.78 54711 182.780 5.57E-02 4.55E-01 -3.44E-01 9.53E-02 5.79E-01
103 singlet -84.776216 6.79 54770 182.582 1.87E-02 2.14E-01 -2.48E-01 -6.94E-02 3.35E-01
104 singlet -84.776071 6.79 54802 182.476 7.43E-02 -5.59E-01 3.60E-01 -5.93E-02 6.68E-01
105 singlet -84.776065 6.79 54804 182.471 7.45E-02 -6.30E-01 2.20E-01 4.78E-02 6.69E-01
106 singlet -84.775149 6.82 55005 181.804 1.39E-02 -1.92E-01 1.74E-01 -1.26E-01 2.88E-01
107 singlet -84.774841 6.83 55072 181.582 3.73E-02 7.19E-02 -3.56E-01 3.01E-01 4.72E-01
108 singlet -84.774611 6.83 55123 181.415 4.13E-02 4.82E-01 -1.14E-01 -2.38E-02 4.96E-01
109 singlet -84.774089 6.85 55237 181.039 1.63E-02 9.20E-02 2.86E-01 8.17E-02 3.11E-01
110 singlet -84.773799 6.86 55301 180.830 1.35E-02 -2.09E-01 1.90E-01 2.08E-02 2.83E-01
111 singlet -84.773235 6.87 55425 180.427 3.86E-02 -4.67E-01 -1.06E-01 1.31E-02 4.79E-01
112 singlet -84.773063 6.88 55463 180.304 4.95E-03 -5.48E-02 1.49E-01 -6.44E-02 1.71E-01
113 singlet -84.772829 6.88 55514 180.137 6.36E-02 -5.88E-01 1.73E-01 -3.63E-02 6.14E-01
114 singlet -84.771386 6.92 55831 179.115 8.67E-02 2.70E-01 5.99E-01 -2.81E-01 7.15E-01
115 singlet -84.770422 6.95 56042 178.439 1.07E-02 -7.34E-02 -2.39E-01 -2.26E-02 2.51E-01
116 singlet -84.770079 6.96 56117 178.200 1.91E-02 -5.53E-02 3.26E-01 -5.00E-02 3.35E-01
117 singlet -84.769304 6.98 56287 177.661 1.95E-01 1.15E-02 8.91E-01 -5.88E-01 1.06
118 singlet -84.768491 7.00 56466 177.100 6.04E-02 -3.89E-01 -3.65E-01 2.58E-01 5.93E-01
119 singlet -84.767648 7.02 56651 176.521 3.51E-01 6.67E-01 1.23 2.42E-01 1.42
120 singlet -84.767417 7.03 56702 176.364 1.90E-01 -2.85E-01 -9.92E-01 -2.02E-01 1.05
121 singlet -84.767265 7.03 56735 176.260 5.50E-03 1.39E-01 9.68E-02 -5.50E-02 1.78E-01
122 singlet -84.766870 7.04 56822 175.991 1.01E-01 -2.56E-01 -1.99E-01 6.95E-01 7.67E-01
123 singlet -84.766609 7.05 56879 175.813 5.43E-02 4.80E-02 5.49E-01 9.99E-02 5.60E-01
124 singlet -84.766003 7.07 57012 175.403 5.24E-02 3.93E-02 5.43E-01 7.97E-02 5.50E-01
125 singlet -84.765807 7.07 57055 175.271 4.15E-02 8.25E-02 -4.82E-01 -1.59E-02 4.89E-01
126 singlet -84.765738 7.08 57070 175.224 1.83E-02 1.46E-01 -2.25E-02 2.89E-01 3.25E-01
127 singlet -84.765247 7.09 57178 174.894 6.41E-02 -8.14E-02 5.03E-01 -3.30E-01 6.07E-01
128 singlet -84.765020 7.10 57228 174.743 2.85E-03 -3.98E-03 1.25E-01 2.38E-02 1.28E-01
129 singlet -84.764876 7.10 57259 174.646 1.65E-02 1.48E-01 -2.87E-02 2.68E-01 3.08E-01
130 singlet -84.764669 7.10 57305 174.507 1.72E-02 8.06E-02 3.01E-01 -3.88E-02 3.14E-01
131 singlet -84.764345 7.11 57376 174.291 4.25E-02 8.53E-02 4.84E-01 -4.96E-02 4.94E-01
132 singlet -84.763978 7.12 57456 174.047 1.59E-02 -8.11E-02 2.11E-01 2.00E-01 3.02E-01
133 singlet -84.763590 7.13 57542 173.789 3.28E-02 1.06E-01 2.81E-01 3.12E-01 4.33E-01
134 singlet -84.763417 7.14 57580 173.674 1.52E-01 -9.34E-02 3.98E-03 9.27E-01 9.32E-01
135 singlet -84.763132 7.15 57642 173.486 6.01E-02 -1.61E-01 -2.98E-01 4.78E-01 5.86E-01
136 singlet -84.762347 7.17 57814 172.969 3.06E-03 -6.02E-03 -1.11E-01 -7.11E-02 1.32E-01
137 singlet -84.762082 7.18 57873 172.795 2.89E-02 8.59E-03 -3.87E-01 -1.19E-01 4.05E-01
138 singlet -84.761789 7.18 57937 172.604 3.82E-02 1.17E-03 2.45E-01 3.96E-01 4.66E-01
139 singlet -84.761595 7.19 57979 172.477 2.89E-02 1.04E-01 3.91E-01 -5.59E-03 4.05E-01
140 singlet -84.761106 7.20 58087 172.158 2.86E-02 -3.78E-02 -7.13E-03 -4.01E-01 4.02E-01
141 singlet -84.760697 7.21 58176 171.893 5.88E-02 1.80E-03 5.36E-01 2.13E-01 5.77E-01
142 singlet -84.760490 7.22 58222 171.758 1.13E-01 -1.00E-01 -7.88E-01 1.00E-01 8.01E-01
143 singlet -84.760350 7.22 58253 171.668 5.10E-02 -2.01E-01 -4.97E-01 2.30E-02 5.37E-01
144 singlet -84.760208 7.23 58284 171.576 1.70E-02 -1.97E-02 2.19E-01 2.19E-01 3.10E-01
145 singlet -84.760088 7.23 58310 171.498 7.41E-03 -1.05E-01 -1.67E-01 5.06E-02 2.04E-01
146 singlet -84.759442 7.25 58452 171.082 9.67E-03 -5.88E-02 2.20E-01 -4.95E-02 2.33E-01
147 singlet -84.758468 7.27 58666 170.459 3.38E-02 -1.81E-01 -3.95E-01 1.37E-02 4.35E-01
148 singlet -84.758188 7.28 58727 170.280 1.47E-02 2.51E-01 1.35E-01 3.42E-02 2.87E-01
149 singlet -84.757861 7.29 58799 170.073 5.38E-03 1.51E-03 9.23E-02 -1.47E-01 1.73E-01
150 singlet -84.757782 7.29 58816 170.023 9.86E-04 -6.46E-02 -3.58E-02 -7.62E-03 7.42E-02
151 singlet -84.757721 7.29 58830 169.984 2.11E-03 -7.04E-03 1.06E-01 2.06E-02 1.08E-01
152 singlet -84.757322 7.30 58917 169.731 1.43E-02 6.88E-02 -2.74E-01 1.25E-02 2.83E-01
153 singlet -84.757285 7.31 58925 169.708 8.98E-03 3.15E-02 -2.18E-01 -3.97E-02 2.24E-01
154 singlet -84.757246 7.31 58934 169.683 1.62E-03 3.97E-02 -7.54E-02 4.27E-02 9.53E-02
155 singlet -84.757119 7.31 58962 169.603 3.40E-02 -8.29E-02 4.15E-01 1.03E-01 4.35E-01
156 singlet -84.756551 7.33 59087 169.245 7.12E-03 8.98E-02 -7.35E-02 1.61E-01 1.99E-01
157 singlet -84.756365 7.33 59127 169.128 2.34E-02 -2.02E-01 1.32E-01 -2.69E-01 3.61E-01
158 singlet -84.755802 7.35 59251 168.775 1.42E-02 -2.21E-01 1.68E-01 -4.37E-02 2.81E-01
159 singlet -84.755419 7.36 59335 168.537 9.57E-03 1.17E-01 -1.15E-01 1.61E-01 2.30E-01
160 singlet -84.755197 7.36 59384 168.398 1.06E-02 -2.10E-01 1.10E-01 4.82E-02 2.42E-01
161 singlet -84.754527 7.38 59531 167.982 6.49E-02 3.88E-01 3.17E-01 -3.26E-01 5.99E-01
162 singlet -84.754426 7.38 59553 167.920 8.21E-03 -1.67E-01 -6.17E-03 1.31E-01 2.13E-01
163 singlet -84.754111 7.39 59622 167.725 1.60E-02 1.25E-02 2.93E-01 -4.86E-02 2.98E-01
164 singlet -84.753909 7.40 59666 167.600 1.95E-02 2.10E-01 2.52E-01 6.49E-04 3.28E-01
165 singlet -84.753774 7.40 59696 167.517 3.65E-03 -3.13E-02 1.09E-01 8.45E-02 1.41E-01
166 singlet -84.753571 7.41 59740 167.393 8.00E-03 3.40E-02 8.47E-02 -1.89E-01 2.10E-01
167 singlet -84.752850 7.43 59899 166.950 2.96E-03 1.11E-02 -2.67E-02 1.24E-01 1.27E-01
168 singlet -84.752544 7.43 59966 166.763 1.06E-02 9.11E-02 1.53E-01 -1.62E-01 2.41E-01
169 singlet -84.751993 7.45 60087 166.428 8.43E-03 -1.99E-02 6.33E-02 2.04E-01 2.15E-01
170 singlet -84.751743 7.46 60142 166.276 1.82E-02 6.90E-02 1.61E-01 2.62E-01 3.15E-01
171 singlet -84.751124 7.47 60278 165.901 5.73E-02 -4.82E-01 2.00E-01 -1.99E-01 5.59E-01
172 singlet -84.750744 7.48 60361 165.672 4.12E-03 5.30E-03 -1.18E-01 9.13E-02 1.50E-01
173 singlet -84.750550 7.49 60404 165.555 6.15E-03 8.21E-02 -4.35E-02 1.57E-01 1.83E-01
174 singlet -84.750300 7.50 60458 165.405 3.88E-03 1.22E-01 -3.49E-02 7.03E-02 1.45E-01
175 singlet -84.750169 7.50 60487 165.326 4.43E-03 -1.20E-01 7.19E-02 -6.60E-02 1.55E-01
176 singlet -84.749666 7.51 60597 165.025 5.40E-03 -4.36E-02 1.33E-01 -9.82E-02 1.71E-01
177 singlet -84.749330 7.52 60671 164.824 5.17E-03 -1.49E-01 7.54E-02 -3.46E-03 1.67E-01
178 singlet -84.749166 7.53 60707 164.726 6.57E-03 -9.48E-02 1.56E-01 -4.70E-02 1.88E-01
179 singlet -84.748963 7.53 60752 164.605 2.88E-02 -3.90E-01 5.67E-02 2.33E-02 3.95E-01
180 singlet -84.748591 7.54 60833 164.385 2.04E-03 2.51E-02 -5.03E-02 -8.87E-02 1.05E-01
181 singlet -84.748321 7.55 60893 164.225 2.39E-02 -1.32E-01 -3.31E-01 -5.09E-02 3.60E-01
182 singlet -84.747848 7.56 60997 163.945 1.43E-02 7.75E-02 1.61E-01 -2.12E-01 2.78E-01
183 singlet -84.747552 7.57 61062 163.771 1.35E-03 -4.80E-02 -1.17E-03 -7.06E-02 8.54E-02
184 singlet -84.747499 7.57 61073 163.740 9.23E-03 -1.84E-01 1.13E-01 5.33E-02 2.23E-01
185 singlet -84.746800 7.59 61227 163.329 1.13E-02 1.91E-01 1.52E-01 3.73E-02 2.47E-01
186 singlet -84.746248 7.61 61348 163.007 3.73E-03 1.34E-01 -3.91E-02 1.99E-02 1.41E-01
187 singlet -84.745927 7.61 61418 162.820 1.01E-02 -2.29E-02 2.29E-01 -3.08E-02 2.32E-01
188 singlet -84.745425 7.63 61528 162.528 4.42E-03 6.55E-02 -1.33E-01 3.98E-02 1.53E-01
189 singlet -84.745154 7.64 61588 162.371 4.18E-03 8.63E-02 -1.22E-01 3.07E-03 1.49E-01
190 singlet -84.744916 7.64 61640 162.234 1.90E-03 -1.67E-02 5.68E-02 8.14E-02 1.00E-01
191 singlet -84.744547 7.65 61721 162.021 7.47E-03 9.89E-04 1.09E-01 -1.66E-01 1.99E-01
192 singlet -84.743983 7.67 61845 161.697 3.36E-03 6.64E-02 5.94E-02 9.97E-02 1.33E-01
193 singlet -84.743899 7.67 61863 161.649 3.53E-03 -9.56E-02 -6.64E-03 9.80E-02 1.37E-01
194 singlet -84.743605 7.68 61928 161.480 3.27E-03 -1.24E-01 -2.08E-02 3.84E-02 1.31E-01
195 singlet -84.743166 7.69 62024 161.229 9.86E-03 7.30E-02 -2.09E-01 5.58E-02 2.28E-01
196 singlet -84.743035 7.69 62053 161.154 1.78E-04 8.04E-03 1.61E-02 2.49E-02 3.08E-02
197 singlet -84.742198 7.72 62237 160.679 1.86E-03 6.43E-02 3.62E-02 6.66E-02 9.94E-02
198 singlet -84.741926 7.72 62296 160.525 1.00E-02 -1.12E-01 -1.87E-01 -7.15E-02 2.30E-01
199 singlet -84.741431 7.74 62405 160.245 8.84E-03 1.42E-01 -5.68E-02 -1.52E-01 2.15E-01
200 singlet -84.741187 7.74 62458 160.108 2.01E-02 2.97E-01 1.24E-01 4.79E-02 3.25E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.95Osc. strength : 1.03E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.0901 105a -1.4580 1.11
101a -6.9276 105a -1.4580 44.92
101a -6.9276 106a -1.2704 9.46
101a -6.9276 107a -1.2001 20.66
102a -6.8973 105a -1.4580 6.47
103a -6.8329 105a -1.4580 11.26
103a -6.8329 107a -1.2001 2.07

2 singlet∆E (eV): 3.96Osc. strength : 3.05E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.9276 105a -1.4580 10.41
102a -6.8973 105a -1.4580 38.37
102a -6.8973 106a -1.2704 19.01
102a -6.8973 107a -1.2001 23.95
103a -6.8329 106a -1.2704 1.95
103a -6.8329 107a -1.2001 3.05

3 singlet∆E (eV): 4.34Osc. strength : 3.39E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.4644 105a -1.4580 2.36
104a -6.4819 105a -1.4580 92.91
104a -6.4819 106a -1.2704 1.02
104a -6.4819 107a -1.2001 1.03

4 singlet∆E (eV): 4.40Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -6.4819 105a -1.4580 1.96
104a -6.4819 106a -1.2704 63.41
104a -6.4819 107a -1.2001 28.57

5 singlet∆E (eV): 4.65Osc. strength : 2.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.8329 105a -1.4580 9.46
104a -6.4819 106a -1.2704 25.49
104a -6.4819 107a -1.2001 57.47

6 singlet∆E (eV): 4.70Osc. strength : 3.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 105a -1.4580 1.07
99a -7.4644 108a -0.9256 2.48
100a -7.0901 106a -1.2704 1.04
100a -7.0901 107a -1.2001 1.12
101a -6.9276 108a -0.9256 1.56
103a -6.8329 106a -1.2704 44.27
103a -6.8329 107a -1.2001 21.1
104a -6.4819 108a -0.9256 20.47

7 singlet∆E (eV): 4.75Osc. strength : 2.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.8611 106a -1.2704 1.28
100a -7.0901 106a -1.2704 1.33
101a -6.9276 106a -1.2704 11.95
101a -6.9276 107a -1.2001 10.47
101a -6.9276 108a -0.9256 5.1
102a -6.8973 106a -1.2704 2.77
102a -6.8973 107a -1.2001 1.95
103a -6.8329 106a -1.2704 11.39
103a -6.8329 107a -1.2001 4.04
103a -6.8329 108a -0.9256 1.28

8 singlet∆E (eV): 4.81Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.9276 105a -1.4580 1.77
101a -6.9276 106a -1.2704 33.23
101a -6.9276 107a -1.2001 18.47
101a -6.9276 108a -0.9256 3.13
102a -6.8973 106a -1.2704 4.45
102a -6.8973 107a -1.2001 3.01
102a -6.8973 108a -0.9256 8.29
103a -6.8329 105a -1.4580 2.23
103a -6.8329 106a -1.2704 6.84
103a -6.8329 108a -0.9256 4.29

9 singlet∆E (eV): 4.82Osc. strength : 2.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.0901 105a -1.4580 1.62
101a -6.9276 105a -1.4580 1.19
101a -6.9276 106a -1.2704 1.71
101a -6.9276 108a -0.9256 2.36
102a -6.8973 106a -1.2704 35.22
102a -6.8973 107a -1.2001 16.87
102a -6.8973 108a -0.9256 10.78
103a -6.8329 105a -1.4580 10.65
103a -6.8329 106a -1.2704 1.9
103a -6.8329 108a -0.9256 2.7

10 singlet∆E (eV): 4.83Osc. strength : 1.20E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.0901 105a -1.4580 11.01
101a -6.9276 105a -1.4580 1.9
101a -6.9276 107a -1.2001 1.4
102a -6.8973 105a -1.4580 3.8
102a -6.8973 106a -1.2704 6.3
102a -6.8973 107a -1.2001 1.89
102a -6.8973 108a -0.9256 1.32
103a -6.8329 105a -1.4580 50.15
103a -6.8329 106a -1.2704 3.62
104a -6.4819 106a -1.2704 2.6

11 singlet∆E (eV): 4.90Osc. strength : 1.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.8329 107a -1.2001 1.11
103a -6.8329 110a -0.6134 1.05
103a -6.8329 112a -0.5451 1.25
104a -6.4819 109a -0.7640 88.57

12 singlet∆E (eV): 4.99Osc. strength : 9.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.4644 106a -1.2704 1.02
100a -7.0901 105a -1.4580 2.03
100a -7.0901 106a -1.2704 14.76
100a -7.0901 107a -1.2001 2.81
101a -6.9276 105a -1.4580 1.09
101a -6.9276 107a -1.2001 2.09
102a -6.8973 107a -1.2001 1.17
103a -6.8329 106a -1.2704 17.59
103a -6.8329 107a -1.2001 34.84
103a -6.8329 108a -0.9256 9.7

13 singlet∆E (eV): 5.03Osc. strength : 1.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.4644 106a -1.2704 1.44
99a -7.4644 107a -1.2001 1.02
100a -7.0901 105a -1.4580 2.8
100a -7.0901 106a -1.2704 33.59
100a -7.0901 107a -1.2001 13.57
101a -6.9276 107a -1.2001 1.55
101a -6.9276 108a -0.9256 4.7
102a -6.8973 108a -0.9256 2.09
103a -6.8329 107a -1.2001 1.31
103a -6.8329 108a -0.9256 22.93

14 singlet∆E (eV): 5.04Osc. strength : 8.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.4644 106a -1.2704 1.58
99a -7.4644 107a -1.2001 1.52
100a -7.0901 105a -1.4580 11.53
100a -7.0901 106a -1.2704 14.25
100a -7.0901 107a -1.2001 6.05
100a -7.0901 108a -0.9256 1.21
101a -6.9276 105a -1.4580 1.85
102a -6.8973 107a -1.2001 1.06
102a -6.8973 108a -0.9256 1.27
103a -6.8329 106a -1.2704 4.05

15 singlet∆E (eV): 5.05Osc. strength : 9.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.0901 105a -1.4580 7.48
100a -7.0901 109a -0.7640 1.87
101a -6.9276 105a -1.4580 1.07
103a -6.8329 107a -1.2001 1.32
103a -6.8329 109a -0.7640 6.91
103a -6.8329 110a -0.6134 1.38
104a -6.4819 110a -0.6134 68.84
104a -6.4819 112a -0.5451 2.71

16 singlet∆E (eV): 5.09Osc. strength : 1.08E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.8611 105a -1.4580 1.88
100a -7.0901 105a -1.4580 41.67
100a -7.0901 106a -1.2704 1.69
101a -6.9276 105a -1.4580 4.59
101a -6.9276 106a -1.2704 3.32
101a -6.9276 109a -0.7640 1.31
102a -6.8973 105a -1.4580 5.83
102a -6.8973 110a -0.6134 1.1
103a -6.8329 105a -1.4580 3.06
103a -6.8329 108a -0.9256 10.35

17 singlet∆E (eV): 5.10Osc. strength : 7.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.9276 105a -1.4580 1.84
102a -6.8973 105a -1.4580 37.13
102a -6.8973 106a -1.2704 18.22
102a -6.8973 107a -1.2001 20.55
102a -6.8973 108a -0.9256 2.94
103a -6.8329 105a -1.4580 2.24
104a -6.4819 111a -0.6002 6.49
104a -6.4819 112a -0.5451 4.39

18 singlet∆E (eV): 5.11Osc. strength : 5.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.0901 105a -1.4580 4.12
100a -7.0901 106a -1.2704 1.89
102a -6.8973 105a -1.4580 2.78
102a -6.8973 106a -1.2704 1.73
102a -6.8973 107a -1.2001 3.76
102a -6.8973 108a -0.9256 1.96
103a -6.8329 105a -1.4580 1.28
103a -6.8329 107a -1.2001 1.74
103a -6.8329 108a -0.9256 6.37
103a -6.8329 109a -0.7640 1.44

19 singlet∆E (eV): 5.13Osc. strength : 6.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.8329 109a -0.7640 2.12
103a -6.8329 111a -0.6002 1.82
104a -6.4819 110a -0.6134 6.06
104a -6.4819 111a -0.6002 28.45
104a -6.4819 112a -0.5451 53.31

20 singlet∆E (eV): 5.16Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.0901 105a -1.4580 6.73
101a -6.9276 105a -1.4580 22.6
101a -6.9276 106a -1.2704 31.79
101a -6.9276 107a -1.2001 26.1
101a -6.9276 108a -0.9256 1.48
102a -6.8973 106a -1.2704 1.04
102a -6.8973 107a -1.2001 1.44
103a -6.8329 105a -1.4580 2.79
103a -6.8329 106a -1.2704 1.01

21 singlet∆E (eV): 5.19Osc. strength : 2.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.7161 105a -1.4580 1.62
98a -7.7161 109a -0.7640 2.16
98a -7.7161 110a -0.6134 4.79
98a -7.7161 111a -0.6002 1.17
98a -7.7161 112a -0.5451 7.77
99a -7.4644 106a -1.2704 3.04
99a -7.4644 107a -1.2001 1.2
100a -7.0901 105a -1.4580 1.82
100a -7.0901 107a -1.2001 1.7
100a -7.0901 108a -0.9256 18.05

22 singlet∆E (eV): 5.27Osc. strength : 4.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.0901 106a -1.2704 19.17
100a -7.0901 107a -1.2001 50.19
100a -7.0901 111a -0.6002 1.5
101a -6.9276 109a -0.7640 8.57
101a -6.9276 112a -0.5451 1.36
102a -6.8973 110a -0.6134 1.1
103a -6.8329 109a -0.7640 2.93
103a -6.8329 111a -0.6002 2.42
103a -6.8329 112a -0.5451 1.54

23 singlet∆E (eV): 5.31Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.4644 105a -1.4580 9.13
100a -7.0901 106a -1.2704 2.93
100a -7.0901 107a -1.2001 9.1
101a -6.9276 105a -1.4580 2.47
101a -6.9276 109a -0.7640 41.2
101a -6.9276 110a -0.6134 2.71
101a -6.9276 112a -0.5451 7.57
102a -6.8973 109a -0.7640 1.23
103a -6.8329 109a -0.7640 10.98
103a -6.8329 112a -0.5451 1.42

24 singlet∆E (eV): 5.32Osc. strength : 3.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.4644 105a -1.4580 7.38
100a -7.0901 108a -0.9256 6.19
101a -6.9276 110a -0.6134 1.13
102a -6.8973 106a -1.2704 1.36
102a -6.8973 108a -0.9256 3.41
102a -6.8973 109a -0.7640 22.2
102a -6.8973 110a -0.6134 23.3
102a -6.8973 112a -0.5451 7.33
103a -6.8329 108a -0.9256 3.48
103a -6.8329 109a -0.7640 5.86

25 singlet∆E (eV): 5.34Osc. strength : 5.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.4644 106a -1.2704 2
100a -7.0901 107a -1.2001 2.16
100a -7.0901 108a -0.9256 8.78
100a -7.0901 111a -0.6002 1.61
101a -6.9276 106a -1.2704 1.03
101a -6.9276 107a -1.2001 4.57
101a -6.9276 108a -0.9256 1.77
102a -6.8973 106a -1.2704 2.33
102a -6.8973 107a -1.2001 10.64
102a -6.8973 108a -0.9256 31.31

26 singlet∆E (eV): 5.36Osc. strength : 1.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.4644 106a -1.2704 2.99
100a -7.0901 107a -1.2001 1.22
100a -7.0901 108a -0.9256 17.83
100a -7.0901 111a -0.6002 2.77
101a -6.9276 108a -0.9256 16.41
102a -6.8973 106a -1.2704 2.78
102a -6.8973 107a -1.2001 9.53
102a -6.8973 108a -0.9256 28.39
102a -6.8973 109a -0.7640 1.36
103a -6.8329 107a -1.2001 1.07

27 singlet∆E (eV): 5.43Osc. strength : 2.54E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.4644 105a -1.4580 56.11
99a -7.4644 106a -1.2704 1.13
100a -7.0901 107a -1.2001 4.32
100a -7.0901 108a -0.9256 3.52
101a -6.9276 107a -1.2001 1.15
101a -6.9276 108a -0.9256 12.07
101a -6.9276 109a -0.7640 3.36
102a -6.8973 109a -0.7640 3.18
102a -6.8973 110a -0.6134 1.42
104a -6.4819 105a -1.4580 1.19

28 singlet∆E (eV): 5.44Osc. strength : 4.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.4644 105a -1.4580 7.2
100a -7.0901 108a -0.9256 5.83
101a -6.9276 107a -1.2001 3.02
101a -6.9276 108a -0.9256 17.36
101a -6.9276 109a -0.7640 13.47
102a -6.8973 109a -0.7640 2.92
103a -6.8329 108a -0.9256 1.43
103a -6.8329 109a -0.7640 28.85
104a -6.4819 110a -0.6134 3.21
104a -6.4819 112a -0.5451 6.37

29 singlet∆E (eV): 5.45Osc. strength : 6.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.4644 105a -1.4580 7.26
99a -7.4644 106a -1.2704 3.66
100a -7.0901 108a -0.9256 10.21
100a -7.0901 109a -0.7640 2.31
100a -7.0901 111a -0.6002 1.18
101a -6.9276 107a -1.2001 3.92
101a -6.9276 108a -0.9256 26.2
102a -6.8973 109a -0.7640 5.04
103a -6.8329 109a -0.7640 18.88
103a -6.8329 111a -0.6002 2.89

30 singlet∆E (eV): 5.53Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.7161 106a -1.2704 2.35
99a -7.4644 106a -1.2704 63.15
99a -7.4644 107a -1.2001 6.85
100a -7.0901 108a -0.9256 14.11
103a -6.8329 108a -0.9256 3.6
103a -6.8329 109a -0.7640 1.64

31 singlet∆E (eV): 5.56Osc. strength : 2.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.4644 109a -0.7640 4.4
99a -7.4644 110a -0.6134 1.32
100a -7.0901 109a -0.7640 2.41
100a -7.0901 110a -0.6134 2.68
101a -6.9276 110a -0.6134 3.91
102a -6.8973 110a -0.6134 4.6
103a -6.8329 110a -0.6134 56.93
103a -6.8329 111a -0.6002 2.51
103a -6.8329 112a -0.5451 5.7
104a -6.4819 109a -0.7640 1.77

32 singlet∆E (eV): 5.62Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.7161 105a -1.4580 3.57
99a -7.4644 107a -1.2001 1.55
99a -7.4644 109a -0.7640 1.55
100a -7.0901 111a -0.6002 10.82
100a -7.0901 112a -0.5451 3.68
101a -6.9276 111a -0.6002 2.16
101a -6.9276 112a -0.5451 2.73
102a -6.8973 112a -0.5451 2.23
103a -6.8329 109a -0.7640 1.36
103a -6.8329 110a -0.6134 3.46

33 singlet∆E (eV): 5.62Osc. strength : 3.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.7161 105a -1.4580 81.98
98a -7.7161 106a -1.2704 3.66
100a -7.0901 111a -0.6002 1.59
103a -6.8329 111a -0.6002 5.4

34 singlet∆E (eV): 5.64Osc. strength : 1.04E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.8611 105a -1.4580 10.4
99a -7.4644 106a -1.2704 7.45
99a -7.4644 107a -1.2001 54.3
100a -7.0901 111a -0.6002 4.55
101a -6.9276 111a -0.6002 1.29
102a -6.8973 109a -0.7640 2.78
102a -6.8973 110a -0.6134 1.04
103a -6.8329 109a -0.7640 1.35

35 singlet∆E (eV): 5.67Osc. strength : 3.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.8611 111a -0.6002 1.38
98a -7.7161 105a -1.4580 5.62
98a -7.7161 106a -1.2704 12.27
98a -7.7161 107a -1.2001 3.02
98a -7.7161 112a -0.5451 1.06
99a -7.4644 107a -1.2001 1.89
100a -7.0901 109a -0.7640 6.76
100a -7.0901 110a -0.6134 5.07
100a -7.0901 111a -0.6002 16.09
100a -7.0901 112a -0.5451 3.92

36 singlet∆E (eV): 5.69Osc. strength : 1.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.6381 107a -1.2001 1.05
95a -8.6381 108a -0.9256 1.08
96a -8.6158 107a -1.2001 1.34
98a -7.7161 105a -1.4580 1.27
98a -7.7161 106a -1.2704 46.49
98a -7.7161 107a -1.2001 10.55
99a -7.4644 107a -1.2001 1.88
100a -7.0901 108a -0.9256 2.24
100a -7.0901 109a -0.7640 11.78
100a -7.0901 110a -0.6134 2.68

37 singlet∆E (eV): 5.70Osc. strength : 3.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.8611 105a -1.4580 2.82
98a -7.7161 106a -1.2704 6.27
99a -7.4644 107a -1.2001 1.15
100a -7.0901 108a -0.9256 1.13
100a -7.0901 109a -0.7640 34.74
100a -7.0901 111a -0.6002 7.86
100a -7.0901 112a -0.5451 3.54
100a -7.0901 113a -0.0151 1.03
101a -6.9276 112a -0.5451 3.19
103a -6.8329 109a -0.7640 4.71

38 singlet∆E (eV): 5.74Osc. strength : 2.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.8611 105a -1.4580 11.92
99a -7.4644 106a -1.2704 2.82
99a -7.4644 107a -1.2001 7.4
100a -7.0901 110a -0.6134 1.37
102a -6.8973 109a -0.7640 31.28
102a -6.8973 110a -0.6134 27.95
102a -6.8973 111a -0.6002 1.7
103a -6.8329 109a -0.7640 1.07
103a -6.8329 110a -0.6134 2.44
104a -6.4819 113a -0.0151 2.72

39 singlet∆E (eV): 5.74Osc. strength : 1.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.8611 105a -1.4580 60.59
99a -7.4644 107a -1.2001 7.17
100a -7.0901 105a -1.4580 1.05
101a -6.9276 109a -0.7640 1.32
102a -6.8973 109a -0.7640 9.23
102a -6.8973 110a -0.6134 9.93

40 singlet∆E (eV): 5.75Osc. strength : 9.70E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.8973 109a -0.7640 1.73
102a -6.8973 110a -0.6134 1.95
103a -6.8329 110a -0.6134 1.71
103a -6.8329 113a -0.0151 2.2
104a -6.4819 113a -0.0151 25.15
104a -6.4819 114a 0.0279 41.96
104a -6.4819 115a 0.2270 10.01

41 singlet∆E (eV): 5.77Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.0901 109a -0.7640 15.19
100a -7.0901 111a -0.6002 1.93
101a -6.9276 109a -0.7640 2.15
101a -6.9276 111a -0.6002 1.42
102a -6.8973 111a -0.6002 1.2
103a -6.8329 111a -0.6002 3.58
103a -6.8329 112a -0.5451 1.39
103a -6.8329 113a -0.0151 2.27
103a -6.8329 114a 0.0279 1.18
104a -6.4819 113a -0.0151 33.25

42 singlet∆E (eV): 5.78Osc. strength : 3.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.6158 106a -1.2704 1.48
96a -8.6158 107a -1.2001 2.07
96a -8.6158 108a -0.9256 3
100a -7.0901 109a -0.7640 1.46
101a -6.9276 109a -0.7640 1
101a -6.9276 111a -0.6002 12.46
101a -6.9276 112a -0.5451 1.04
102a -6.8973 108a -0.9256 1.06
102a -6.8973 110a -0.6134 4.25
102a -6.8973 111a -0.6002 54.88

43 singlet∆E (eV): 5.80Osc. strength : 4.93E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.6381 106a -1.2704 1.88
95a -8.6381 107a -1.2001 2.73
95a -8.6381 108a -0.9256 4.09
96a -8.6158 106a -1.2704 3.6
96a -8.6158 107a -1.2001 4.87
98a -7.7161 106a -1.2704 3.45
100a -7.0901 109a -0.7640 1.03
100a -7.0901 110a -0.6134 1.52
101a -6.9276 109a -0.7640 2.11
101a -6.9276 110a -0.6134 7.54

44 singlet∆E (eV): 5.81Osc. strength : 1.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.6381 106a -1.2704 16.89
95a -8.6381 107a -1.2001 23.47
95a -8.6381 108a -0.9256 6.23
96a -8.6158 105a -1.4580 1.3
96a -8.6158 108a -0.9256 9.1
97a -7.8611 106a -1.2704 1.58
98a -7.7161 106a -1.2704 8.66
98a -7.7161 107a -1.2001 1.24
98a -7.7161 108a -0.9256 1.23
100a -7.0901 110a -0.6134 1.25

45 singlet∆E (eV): 5.81Osc. strength : 1.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.6381 107a -1.2001 1.73
95a -8.6381 108a -0.9256 4.45
96a -8.6158 105a -1.4580 3.36
96a -8.6158 106a -1.2704 15.1
96a -8.6158 107a -1.2001 20.99
96a -8.6158 108a -0.9256 18.96
98a -7.7161 106a -1.2704 1.48
100a -7.0901 110a -0.6134 1.06
101a -6.9276 110a -0.6134 3.88
102a -6.8973 111a -0.6002 12.72

46 singlet∆E (eV): 5.82Osc. strength : 4.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.8611 106a -1.2704 6.49
99a -7.4644 108a -0.9256 4.68
99a -7.4644 109a -0.7640 4.55
100a -7.0901 109a -0.7640 3.59
100a -7.0901 110a -0.6134 4.57
100a -7.0901 112a -0.5451 1.32
101a -6.9276 109a -0.7640 2.77
101a -6.9276 110a -0.6134 35.08
101a -6.9276 111a -0.6002 9.24
102a -6.8973 111a -0.6002 3.7

47 singlet∆E (eV): 5.83Osc. strength : 6.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.8611 106a -1.2704 34.89
98a -7.7161 107a -1.2001 2.01
99a -7.4644 108a -0.9256 32.48
100a -7.0901 111a -0.6002 1.57
101a -6.9276 110a -0.6134 8.94
101a -6.9276 111a -0.6002 5.16
102a -6.8973 111a -0.6002 1.82
104a -6.4819 113a -0.0151 1.09

48 singlet∆E (eV): 5.84Osc. strength : 8.26E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.8611 106a -1.2704 1.62
98a -7.7161 107a -1.2001 1.71
99a -7.4644 109a -0.7640 4.49
100a -7.0901 109a -0.7640 1.33
100a -7.0901 110a -0.6134 6.59
100a -7.0901 112a -0.5451 1.3
101a -6.9276 109a -0.7640 2.43
101a -6.9276 110a -0.6134 1.55
101a -6.9276 111a -0.6002 9.4
101a -6.9276 112a -0.5451 8.54

49 singlet∆E (eV): 5.86Osc. strength : 2.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.7161 107a -1.2001 2.28
99a -7.4644 109a -0.7640 2.56
100a -7.0901 110a -0.6134 7.68
101a -6.9276 110a -0.6134 7.24
101a -6.9276 112a -0.5451 20.33
102a -6.8973 109a -0.7640 2.99
102a -6.8973 110a -0.6134 1.94
102a -6.8973 111a -0.6002 1.91
102a -6.8973 112a -0.5451 43.13

50 singlet∆E (eV): 5.88Osc. strength : 4.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.8611 105a -1.4580 1.09
98a -7.7161 106a -1.2704 1.58
98a -7.7161 107a -1.2001 14.08
99a -7.4644 109a -0.7640 3.38
100a -7.0901 110a -0.6134 11.42
100a -7.0901 111a -0.6002 1.9
101a -6.9276 109a -0.7640 6.09
101a -6.9276 110a -0.6134 9.63
101a -6.9276 111a -0.6002 5.23
101a -6.9276 112a -0.5451 31.65

51 singlet∆E (eV): 5.89Osc. strength : 2.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.6381 106a -1.2704 1.65
95a -8.6381 107a -1.2001 1.36
98a -7.7161 106a -1.2704 7.07
98a -7.7161 107a -1.2001 52.8
99a -7.4644 108a -0.9256 8.76
100a -7.0901 110a -0.6134 8.98
101a -6.9276 110a -0.6134 6.16
101a -6.9276 112a -0.5451 1.13

52 singlet∆E (eV): 5.92Osc. strength : 2.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.8611 106a -1.2704 2.61
97a -7.8611 107a -1.2001 12.33
97a -7.8611 110a -0.6134 1.12
98a -7.7161 111a -0.6002 1.89
99a -7.4644 108a -0.9256 15.57
99a -7.4644 109a -0.7640 11.61
100a -7.0901 110a -0.6134 20.35
101a -6.9276 112a -0.5451 1.14
103a -6.8329 112a -0.5451 1.32
104a -6.4819 113a -0.0151 2.98

53 singlet∆E (eV): 5.94Osc. strength : 5.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.8611 106a -1.2704 21.25
97a -7.8611 107a -1.2001 16.07
98a -7.7161 107a -1.2001 2.06
98a -7.7161 108a -0.9256 7.6
99a -7.4644 108a -0.9256 7.69
99a -7.4644 109a -0.7640 8.66
100a -7.0901 110a -0.6134 5.47
100a -7.0901 111a -0.6002 1.59
100a -7.0901 112a -0.5451 4.36
101a -6.9276 112a -0.5451 2.53

54 singlet∆E (eV): 5.97Osc. strength : 6.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.8611 107a -1.2001 23.79
97a -7.8611 109a -0.7640 1.71
98a -7.7161 108a -0.9256 7
98a -7.7161 111a -0.6002 1.07
99a -7.4644 110a -0.6134 1.66
99a -7.4644 112a -0.5451 1.88
100a -7.0901 111a -0.6002 1.23
100a -7.0901 112a -0.5451 22.34
101a -6.9276 112a -0.5451 1.16
102a -6.8973 114a 0.0279 1.02

55 singlet∆E (eV): 6.00Osc. strength : 5.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 105a -1.4580 2.83
94a -8.8608 106a -1.2704 1.29
94a -8.8608 107a -1.2001 2.33
96a -8.6158 105a -1.4580 2.61
97a -7.8611 106a -1.2704 5.77
97a -7.8611 107a -1.2001 15.34
97a -7.8611 112a -0.5451 1.12
98a -7.7161 107a -1.2001 1.58
98a -7.7161 111a -0.6002 2.78
99a -7.4644 108a -0.9256 6.8

56 singlet∆E (eV): 6.01Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.8611 107a -1.2001 2.04
97a -7.8611 109a -0.7640 15.43
97a -7.8611 110a -0.6134 1.45
98a -7.7161 108a -0.9256 1.18
99a -7.4644 110a -0.6134 28.91
99a -7.4644 112a -0.5451 10.16
100a -7.0901 109a -0.7640 1.91
100a -7.0901 112a -0.5451 3.08
101a -6.9276 113a -0.0151 1.23
103a -6.8329 113a -0.0151 1.62

57 singlet∆E (eV): 6.02Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 105a -1.4580 1.58
94a -8.8608 107a -1.2001 1.15
96a -8.6158 105a -1.4580 1.57
97a -7.8611 106a -1.2704 2.85
97a -7.8611 107a -1.2001 5.23
98a -7.7161 108a -0.9256 11.56
99a -7.4644 108a -0.9256 1.29
99a -7.4644 109a -0.7640 12.4
99a -7.4644 110a -0.6134 1.6
100a -7.0901 110a -0.6134 2.96

58 singlet∆E (eV): 6.08Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.8611 109a -0.7640 3.73
98a -7.7161 108a -0.9256 4.73
99a -7.4644 109a -0.7640 2.24
99a -7.4644 110a -0.6134 5.42
99a -7.4644 112a -0.5451 2.34
100a -7.0901 109a -0.7640 1.31
100a -7.0901 113a -0.0151 5.17
100a -7.0901 114a 0.0279 2.43
100a -7.0901 115a 0.2270 1.39
101a -6.9276 113a -0.0151 2.69

59 singlet∆E (eV): 6.09Osc. strength : 3.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 105a -1.4580 2.09
94a -8.8608 106a -1.2704 1.3
94a -8.8608 107a -1.2001 1.06
95a -8.6381 106a -1.2704 1.18
96a -8.6158 105a -1.4580 3.88
97a -7.8611 106a -1.2704 2.54
98a -7.7161 107a -1.2001 1.49
98a -7.7161 108a -0.9256 43.69
98a -7.7161 111a -0.6002 2.43
99a -7.4644 108a -0.9256 2.51

60 singlet∆E (eV): 6.10Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.6158 105a -1.4580 2.51
98a -7.7161 108a -0.9256 5.43
99a -7.4644 109a -0.7640 15.85
100a -7.0901 110a -0.6134 1.21
100a -7.0901 114a 0.0279 2.6
102a -6.8973 113a -0.0151 1.96
102a -6.8973 114a 0.0279 5.94
102a -6.8973 115a 0.2270 1.24
103a -6.8329 113a -0.0151 12
104a -6.4819 116a 0.3741 24.38

61 singlet∆E (eV): 6.12Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.6381 105a -1.4580 1.39
96a -8.6158 105a -1.4580 2.52
96a -8.6158 106a -1.2704 2.59
97a -7.8611 108a -0.9256 7.23
99a -7.4644 110a -0.6134 2.32
100a -7.0901 113a -0.0151 1.04
101a -6.9276 109a -0.7640 1.15
101a -6.9276 113a -0.0151 43.9
101a -6.9276 114a 0.0279 1.74
101a -6.9276 115a 0.2270 4.59

62 singlet∆E (eV): 6.13Osc. strength : 4.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.6381 105a -1.4580 5.74
95a -8.6381 106a -1.2704 2.23
96a -8.6158 105a -1.4580 7.35
97a -7.8611 107a -1.2001 1.06
97a -7.8611 108a -0.9256 5.32
101a -6.9276 113a -0.0151 1.77
101a -6.9276 114a 0.0279 1.17
101a -6.9276 115a 0.2270 1.76
102a -6.8973 113a -0.0151 5.09
102a -6.8973 114a 0.0279 33.71

63 singlet∆E (eV): 6.15Osc. strength : 3.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.8608 105a -1.4580 3.83
95a -8.6381 105a -1.4580 22.71
96a -8.6158 105a -1.4580 7.5
96a -8.6158 106a -1.2704 17.04
96a -8.6158 107a -1.2001 5.01
97a -7.8611 108a -0.9256 17.97
99a -7.4644 110a -0.6134 1.41
101a -6.9276 113a -0.0151 5.05
102a -6.8973 114a 0.0279 4.97
104a -6.4819 117a 0.4522 2.22

64 singlet∆E (eV): 6.16Osc. strength : 5.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 105a -1.4580 6.29
94a -8.8608 107a -1.2001 1.35
95a -8.6381 105a -1.4580 21.36
95a -8.6381 106a -1.2704 14.24
95a -8.6381 107a -1.2001 3.73
96a -8.6158 105a -1.4580 25.79
97a -7.8611 106a -1.2704 1.16
97a -7.8611 107a -1.2001 3.91
97a -7.8611 108a -0.9256 1.41
98a -7.7161 108a -0.9256 3.09

65 singlet∆E (eV): 6.18Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 106a -1.2704 1.11
92a -9.0781 107a -1.2001 2.04
94a -8.8608 105a -1.4580 6
95a -8.6381 105a -1.4580 16.07
96a -8.6158 105a -1.4580 7.25
96a -8.6158 106a -1.2704 7.33
96a -8.6158 107a -1.2001 1.83
97a -7.8611 108a -0.9256 43.09
98a -7.7161 108a -0.9256 1.32
99a -7.4644 111a -0.6002 2.33

66 singlet∆E (eV): 6.20Osc. strength : 4.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.6381 105a -1.4580 1.13
99a -7.4644 110a -0.6134 4.06
100a -7.0901 113a -0.0151 12.02
100a -7.0901 114a 0.0279 6.35
100a -7.0901 118a 0.5356 1.07
102a -6.8973 114a 0.0279 1.82
103a -6.8329 113a -0.0151 1.86
103a -6.8329 114a 0.0279 3.48
103a -6.8329 115a 0.2270 1.36
104a -6.4819 116a 0.3741 25.69

67 singlet∆E (eV): 6.25Osc. strength : 7.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.8611 108a -0.9256 1.12
97a -7.8611 109a -0.7640 1.9
98a -7.7161 109a -0.7640 2.09
98a -7.7161 111a -0.6002 2.74
98a -7.7161 112a -0.5451 1.04
99a -7.4644 109a -0.7640 1.85
99a -7.4644 110a -0.6134 11.58
99a -7.4644 111a -0.6002 21.19
99a -7.4644 112a -0.5451 9.68
101a -6.9276 113a -0.0151 2.79

68 singlet∆E (eV): 6.26Osc. strength : 2.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.7161 111a -0.6002 4.15
99a -7.4644 111a -0.6002 47.02
101a -6.9276 113a -0.0151 2.57
102a -6.8973 113a -0.0151 1.13
102a -6.8973 114a 0.0279 1.77
103a -6.8329 113a -0.0151 6.86
103a -6.8329 114a 0.0279 9.57
104a -6.4819 115a 0.2270 1.15
104a -6.4819 116a 0.3741 1.55
104a -6.4819 117a 0.4522 11.53

69 singlet∆E (eV): 6.26Osc. strength : 9.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.8611 109a -0.7640 6.73
98a -7.7161 110a -0.6134 1.06
98a -7.7161 111a -0.6002 2.3
98a -7.7161 112a -0.5451 2.63
99a -7.4644 109a -0.7640 1.33
99a -7.4644 110a -0.6134 18.85
99a -7.4644 111a -0.6002 11.98
99a -7.4644 112a -0.5451 28.35
100a -7.0901 113a -0.0151 1.3
100a -7.0901 114a 0.0279 1.12

70 singlet∆E (eV): 6.31Osc. strength : 6.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.4644 110a -0.6134 2.23
99a -7.4644 112a -0.5451 2.79
99a -7.4644 113a -0.0151 2.02
100a -7.0901 113a -0.0151 3.52
100a -7.0901 114a 0.0279 6.54
101a -6.9276 113a -0.0151 4.12
101a -6.9276 115a 0.2270 2.13
102a -6.8973 115a 0.2270 1.88
103a -6.8329 113a -0.0151 7.36
103a -6.8329 115a 0.2270 19.41

71 singlet∆E (eV): 6.34Osc. strength : 3.03E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.7161 109a -0.7640 4.81
99a -7.4644 112a -0.5451 1.89
99a -7.4644 114a 0.0279 1.2
100a -7.0901 113a -0.0151 6.86
102a -6.8973 114a 0.0279 2.04
102a -6.8973 115a 0.2270 1.24
103a -6.8329 114a 0.0279 11.4
103a -6.8329 115a 0.2270 12.13
103a -6.8329 116a 0.3741 1.09
103a -6.8329 117a 0.4522 2.28

72 singlet∆E (eV): 6.34Osc. strength : 2.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.8611 110a -0.6134 1.9
98a -7.7161 109a -0.7640 59.12
98a -7.7161 110a -0.6134 10.85
98a -7.7161 111a -0.6002 3.33
98a -7.7161 113a -0.0151 2.47
98a -7.7161 114a 0.0279 2.13
99a -7.4644 109a -0.7640 3.03
99a -7.4644 113a -0.0151 1.35
103a -6.8329 114a 0.0279 1.71
104a -6.4819 118a 0.5356 4

73 singlet∆E (eV): 6.37Osc. strength : 1.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.8608 105a -1.4580 1.09
101a -6.9276 114a 0.0279 5.85
101a -6.9276 116a 0.3741 3.08
102a -6.8973 113a -0.0151 41
102a -6.8973 114a 0.0279 16.4
102a -6.8973 115a 0.2270 4.86
102a -6.8973 117a 0.4522 5.83
102a -6.8973 118a 0.5356 3.95
103a -6.8329 113a -0.0151 3.25
103a -6.8329 114a 0.0279 2.54

74 singlet∆E (eV): 6.38Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.8611 109a -0.7640 1.86
99a -7.4644 112a -0.5451 1.09
101a -6.9276 113a -0.0151 6.79
101a -6.9276 114a 0.0279 47.75
101a -6.9276 116a 0.3741 9.06
101a -6.9276 118a 0.5356 2.91
102a -6.8973 113a -0.0151 7.82
102a -6.8973 117a 0.4522 1.55
103a -6.8329 114a 0.0279 1.24
103a -6.8329 116a 0.3741 5.09

75 singlet∆E (eV): 6.39Osc. strength : 8.24E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.8611 109a -0.7640 46.81
97a -7.8611 110a -0.6134 2.96
97a -7.8611 111a -0.6002 1.09
98a -7.7161 110a -0.6134 2.72
99a -7.4644 109a -0.7640 2.98
99a -7.4644 110a -0.6134 2.96
99a -7.4644 112a -0.5451 25.56
99a -7.4644 114a 0.0279 1.04
101a -6.9276 114a 0.0279 3.46
101a -6.9276 116a 0.3741 1.03

76 singlet∆E (eV): 6.44Osc. strength : 2.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.0901 114a 0.0279 10.09
100a -7.0901 115a 0.2270 1.23
100a -7.0901 116a 0.3741 1.21
100a -7.0901 118a 0.5356 11.16
100a -7.0901 119a 0.6664 2.84
100a -7.0901 120a 0.7973 5.83
101a -6.9276 114a 0.0279 1.46
103a -6.8329 113a -0.0151 1.38
103a -6.8329 114a 0.0279 2.14
103a -6.8329 115a 0.2270 9.39

77 singlet∆E (eV): 6.46Osc. strength : 4.86E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.0901 113a -0.0151 38.51
100a -7.0901 114a 0.0279 9.1
100a -7.0901 115a 0.2270 1.17
100a -7.0901 117a 0.4522 3.16
103a -6.8329 115a 0.2270 16.03
103a -6.8329 116a 0.3741 7.5
103a -6.8329 120a 0.7973 1.61
104a -6.4819 115a 0.2270 1.8
104a -6.4819 118a 0.5356 3.94

78 singlet∆E (eV): 6.48Osc. strength : 5.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.8611 109a -0.7640 1.32
97a -7.8611 111a -0.6002 60.18
97a -7.8611 112a -0.5451 1.39
98a -7.7161 110a -0.6134 4.22
99a -7.4644 114a 0.0279 2.81
100a -7.0901 113a -0.0151 4.37
100a -7.0901 115a 0.2270 1.83
103a -6.8329 111a -0.6002 1.4
103a -6.8329 116a 0.3741 1.22
103a -6.8329 118a 0.5356 4.43

79 singlet∆E (eV): 6.51Osc. strength : 1.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.8608 105a -1.4580 2.97
97a -7.8611 110a -0.6134 23.24
97a -7.8611 111a -0.6002 7.72
97a -7.8611 112a -0.5451 5.77
98a -7.7161 109a -0.7640 1.19
98a -7.7161 112a -0.5451 1.06
100a -7.0901 113a -0.0151 1.82
100a -7.0901 114a 0.0279 7.09
100a -7.0901 115a 0.2270 3.1
102a -6.8973 113a -0.0151 2

80 singlet∆E (eV): 6.52Osc. strength : 1.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.8611 110a -0.6134 22
97a -7.8611 111a -0.6002 1.96
97a -7.8611 112a -0.5451 5.36
98a -7.7161 109a -0.7640 1.23
99a -7.4644 110a -0.6134 1.38
100a -7.0901 114a 0.0279 5.32
101a -6.9276 113a -0.0151 1.91
102a -6.8973 113a -0.0151 5.24
102a -6.8973 114a 0.0279 1
102a -6.8973 115a 0.2270 25.85

81 singlet∆E (eV): 6.52Osc. strength : 5.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.8608 105a -1.4580 17.71
95a -8.6381 105a -1.4580 6.61
95a -8.6381 108a -0.9256 3.66
96a -8.6158 105a -1.4580 3.27
96a -8.6158 106a -1.2704 14.06
96a -8.6158 107a -1.2001 4.6
96a -8.6158 108a -0.9256 2.36
97a -7.8611 108a -0.9256 3.68
97a -7.8611 109a -0.7640 1.42
97a -7.8611 110a -0.6134 11.39

82 singlet∆E (eV): 6.53Osc. strength : 3.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.8611 110a -0.6134 4.26
97a -7.8611 111a -0.6002 4.29
97a -7.8611 112a -0.5451 2.36
98a -7.7161 109a -0.7640 1.98
98a -7.7161 110a -0.6134 9.26
98a -7.7161 112a -0.5451 5.99
99a -7.4644 110a -0.6134 1.17
100a -7.0901 113a -0.0151 2.11
100a -7.0901 114a 0.0279 6.51
100a -7.0901 115a 0.2270 4.91

83 singlet∆E (eV): 6.54Osc. strength : 9.21E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.7161 110a -0.6134 1.67
99a -7.4644 113a -0.0151 1.08
99a -7.4644 114a 0.0279 1.07
100a -7.0901 114a 0.0279 2.47
101a -6.9276 113a -0.0151 2.25
101a -6.9276 115a 0.2270 25.89
101a -6.9276 117a 0.4522 5.17
102a -6.8973 113a -0.0151 4.28
102a -6.8973 114a 0.0279 1.03
102a -6.8973 115a 0.2270 9.74

84 singlet∆E (eV): 6.54Osc. strength : 4.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.6158 106a -1.2704 1.23
97a -7.8611 109a -0.7640 6.47
97a -7.8611 110a -0.6134 4.95
97a -7.8611 111a -0.6002 13.31
97a -7.8611 112a -0.5451 1.91
98a -7.7161 110a -0.6134 8.45
98a -7.7161 112a -0.5451 3.9
99a -7.4644 114a 0.0279 2.86
100a -7.0901 113a -0.0151 1.37
100a -7.0901 114a 0.0279 2.85

85 singlet∆E (eV): 6.55Osc. strength : 2.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.6381 105a -1.4580 1.81
95a -8.6381 108a -0.9256 1.43
96a -8.6158 105a -1.4580 2.8
96a -8.6158 106a -1.2704 7.44
96a -8.6158 107a -1.2001 1.84
96a -8.6158 108a -0.9256 1.9
97a -7.8611 112a -0.5451 10.06
98a -7.7161 109a -0.7640 5.3
98a -7.7161 110a -0.6134 21.58
98a -7.7161 112a -0.5451 12.42

86 singlet∆E (eV): 6.57Osc. strength : 2.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.8608 105a -1.4580 3.52
95a -8.6381 106a -1.2704 4.49
96a -8.6158 105a -1.4580 6.1
96a -8.6158 106a -1.2704 6.86
96a -8.6158 107a -1.2001 1.03
96a -8.6158 108a -0.9256 4.78
100a -7.0901 114a 0.0279 3.76
100a -7.0901 115a 0.2270 1.64
101a -6.9276 113a -0.0151 2.04
101a -6.9276 115a 0.2270 22.55

87 singlet∆E (eV): 6.57Osc. strength : 9.68E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.8608 105a -1.4580 5.1
95a -8.6381 106a -1.2704 7.26
95a -8.6381 107a -1.2001 1.1
96a -8.6158 105a -1.4580 6.02
96a -8.6158 106a -1.2704 5.41
96a -8.6158 108a -0.9256 5.44
97a -7.8611 110a -0.6134 3.43
97a -7.8611 112a -0.5451 23.46
98a -7.7161 109a -0.7640 1.82
99a -7.4644 113a -0.0151 1.69

88 singlet∆E (eV): 6.59Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.8608 105a -1.4580 1.03
95a -8.6381 105a -1.4580 1.35
95a -8.6381 106a -1.2704 10.13
95a -8.6381 107a -1.2001 2.15
95a -8.6381 108a -0.9256 1.69
96a -8.6158 105a -1.4580 1.78
96a -8.6158 108a -0.9256 2.21
97a -7.8611 110a -0.6134 4.11
97a -7.8611 112a -0.5451 27.3
100a -7.0901 115a 0.2270 1.69

89 singlet∆E (eV): 6.60Osc. strength : 8.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.6381 106a -1.2704 5.1
95a -8.6381 107a -1.2001 1.05
95a -8.6381 108a -0.9256 1.06
100a -7.0901 114a 0.0279 1.2
100a -7.0901 116a 0.3741 3.93
100a -7.0901 118a 0.5356 2.47
103a -6.8329 117a 0.4522 12.66
103a -6.8329 119a 0.6664 3.63
103a -6.8329 120a 0.7973 4.9
104a -6.4819 119a 0.6664 5.17

90 singlet∆E (eV): 6.61Osc. strength : 2.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.6381 105a -1.4580 1.73
95a -8.6381 106a -1.2704 9.91
95a -8.6381 107a -1.2001 1.7
95a -8.6381 108a -0.9256 2.6
96a -8.6158 108a -0.9256 1.5
97a -7.8611 110a -0.6134 1.01
97a -7.8611 112a -0.5451 1.74
99a -7.4644 113a -0.0151 1.06
100a -7.0901 114a 0.0279 11.28
100a -7.0901 115a 0.2270 2.9

91 singlet∆E (eV): 6.63Osc. strength : 2.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.8608 105a -1.4580 22.01
95a -8.6381 105a -1.4580 5.18
95a -8.6381 106a -1.2704 12.59
95a -8.6381 107a -1.2001 2.66
95a -8.6381 108a -0.9256 6.34
96a -8.6158 106a -1.2704 4.33
96a -8.6158 107a -1.2001 1.35
97a -7.8611 108a -0.9256 2.47
97a -7.8611 112a -0.5451 1.47
98a -7.7161 112a -0.5451 1.35

92 singlet∆E (eV): 6.67Osc. strength : 7.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.4644 113a -0.0151 5.76
100a -7.0901 114a 0.0279 2.5
100a -7.0901 115a 0.2270 10.74
100a -7.0901 116a 0.3741 1.24
100a -7.0901 120a 0.7973 1.75
101a -6.9276 116a 0.3741 1.4
102a -6.8973 113a -0.0151 1.07
102a -6.8973 114a 0.0279 1.07
102a -6.8973 116a 0.3741 6.89
102a -6.8973 117a 0.4522 8.09

93 singlet∆E (eV): 6.67Osc. strength : 6.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.9276 116a 0.3741 1.11
102a -6.8973 113a -0.0151 5.05
102a -6.8973 114a 0.0279 1.6
102a -6.8973 115a 0.2270 1.18
102a -6.8973 116a 0.3741 16.71
102a -6.8973 117a 0.4522 17.33
102a -6.8973 121a 0.8845 2.88
102a -6.8973 122a 1.0019 1.58
102a -6.8973 123a 1.0510 1.59
104a -6.4819 118a 0.5356 2.53

94 singlet∆E (eV): 6.69Osc. strength : 5.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.8608 105a -1.4580 3.99
97a -7.8611 112a -0.5451 1.01
99a -7.4644 114a 0.0279 12.64
100a -7.0901 113a -0.0151 1.11
100a -7.0901 116a 0.3741 7.8
100a -7.0901 117a 0.4522 1.27
100a -7.0901 118a 0.5356 1.66
101a -6.9276 114a 0.0279 1.89
101a -6.9276 116a 0.3741 5.53
101a -6.9276 123a 1.0510 1.17

95 singlet∆E (eV): 6.70Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.8608 105a -1.4580 9.2
97a -7.8611 108a -0.9256 1.27
99a -7.4644 113a -0.0151 5.51
100a -7.0901 115a 0.2270 17.13
101a -6.9276 116a 0.3741 1.34
101a -6.9276 117a 0.4522 1.84
101a -6.9276 118a 0.5356 1.44
102a -6.8973 113a -0.0151 2.04
102a -6.8973 116a 0.3741 5.09
102a -6.8973 117a 0.4522 2.58

96 singlet∆E (eV): 6.70Osc. strength : 4.83E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.9276 116a 0.3741 1.67
101a -6.9276 117a 0.4522 4.12
101a -6.9276 121a 0.8845 3.75
101a -6.9276 122a 1.0019 2.3
102a -6.8973 113a -0.0151 5.88
102a -6.8973 116a 0.3741 5.18
102a -6.8973 117a 0.4522 4.34
102a -6.8973 118a 0.5356 15.18
102a -6.8973 119a 0.6664 7.03
102a -6.8973 121a 0.8845 7.97

97 singlet∆E (eV): 6.71Osc. strength : 3.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.8611 112a -0.5451 1.06
99a -7.4644 113a -0.0151 1
99a -7.4644 114a 0.0279 3.28
101a -6.9276 116a 0.3741 10.51
101a -6.9276 117a 0.4522 10.68
101a -6.9276 118a 0.5356 2.08
101a -6.9276 119a 0.6664 2.12
101a -6.9276 120a 0.7973 4.79
101a -6.9276 121a 0.8845 5.75
101a -6.9276 122a 1.0019 7.75

98 singlet∆E (eV): 6.73Osc. strength : 6.02E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.4644 113a -0.0151 1.3
100a -7.0901 115a 0.2270 1.56
101a -6.9276 114a 0.0279 14.2
101a -6.9276 116a 0.3741 21.85
101a -6.9276 118a 0.5356 6.21
101a -6.9276 119a 0.6664 2.5
101a -6.9276 120a 0.7973 1.64
101a -6.9276 121a 0.8845 2.03
101a -6.9276 122a 1.0019 3.95
101a -6.9276 123a 1.0510 8.31

99 singlet∆E (eV): 6.74Osc. strength : 8.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.6381 107a -1.2001 3.67
95a -8.6381 108a -0.9256 1.2
96a -8.6158 105a -1.4580 1.84
96a -8.6158 107a -1.2001 9.52
96a -8.6158 108a -0.9256 8.8
99a -7.4644 113a -0.0151 2
100a -7.0901 113a -0.0151 1.45
100a -7.0901 115a 0.2270 18.89
100a -7.0901 116a 0.3741 1.05
100a -7.0901 117a 0.4522 1.26

100 singlet∆E (eV): 6.75Osc. strength : 9.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.8608 106a -1.2704 2.87
95a -8.6381 107a -1.2001 11.56
95a -8.6381 108a -0.9256 2.01
96a -8.6158 105a -1.4580 5.14
96a -8.6158 107a -1.2001 22.72
96a -8.6158 108a -0.9256 22.51
100a -7.0901 115a 0.2270 3.8
101a -6.9276 116a 0.3741 2.15
103a -6.8329 122a 1.0019 1.03
104a -6.4819 122a 1.0019 4.92

101 singlet∆E (eV): 6.76Osc. strength : 6.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.6158 107a -1.2001 1.52
98a -7.7161 109a -0.7640 2.69
98a -7.7161 110a -0.6134 1.37
98a -7.7161 112a -0.5451 3.48
98a -7.7161 113a -0.0151 11.92
98a -7.7161 114a 0.0279 10.59
98a -7.7161 115a 0.2270 2.36
99a -7.4644 113a -0.0151 16.51
99a -7.4644 114a 0.0279 13.26
100a -7.0901 115a 0.2270 1.46

102 singlet∆E (eV): 6.78Osc. strength : 5.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.8608 106a -1.2704 6.57
94a -8.8608 107a -1.2001 1.41
95a -8.6381 108a -0.9256 1.19
96a -8.6158 107a -1.2001 1.34
97a -7.8611 113a -0.0151 1.17
98a -7.7161 112a -0.5451 1.18
99a -7.4644 113a -0.0151 6.31
99a -7.4644 114a 0.0279 3.19
99a -7.4644 115a 0.2270 1.15
100a -7.0901 116a 0.3741 16.17

103 singlet∆E (eV): 6.79Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.8608 106a -1.2704 9.94
94a -8.8608 107a -1.2001 1.46
95a -8.6381 107a -1.2001 2.07
95a -8.6381 108a -0.9256 4.62
96a -8.6158 107a -1.2001 2.16
99a -7.4644 113a -0.0151 1.25
101a -6.9276 116a 0.3741 2.28
102a -6.8973 114a 0.0279 1.71
102a -6.8973 115a 0.2270 1.94
102a -6.8973 116a 0.3741 21.72

104 singlet∆E (eV): 6.79Osc. strength : 7.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.8608 106a -1.2704 18.54
94a -8.8608 107a -1.2001 3.7
95a -8.6381 105a -1.4580 1.49
95a -8.6381 107a -1.2001 4.97
95a -8.6381 108a -0.9256 11.96
96a -8.6158 107a -1.2001 4.89
99a -7.4644 113a -0.0151 2.29
99a -7.4644 114a 0.0279 6.39
99a -7.4644 115a 0.2270 1.18
100a -7.0901 117a 0.4522 3.97

105 singlet∆E (eV): 6.79Osc. strength : 7.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.8608 105a -1.4580 1.12
95a -8.6381 107a -1.2001 5.25
95a -8.6381 108a -0.9256 6.35
98a -7.7161 110a -0.6134 1.65
98a -7.7161 112a -0.5451 8.9
99a -7.4644 113a -0.0151 6.68
99a -7.4644 114a 0.0279 3.1
100a -7.0901 111a -0.6002 2.64
100a -7.0901 116a 0.3741 12.58
100a -7.0901 117a 0.4522 5.49

106 singlet∆E (eV): 6.82Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.8608 106a -1.2704 3.46
95a -8.6381 107a -1.2001 2.95
95a -8.6381 108a -0.9256 6.29
99a -7.4644 113a -0.0151 1.53
99a -7.4644 114a 0.0279 1.63
101a -6.9276 115a 0.2270 4.59
101a -6.9276 117a 0.4522 11.12
101a -6.9276 118a 0.5356 3.44
101a -6.9276 119a 0.6664 3.52
101a -6.9276 122a 1.0019 5.29

107 singlet∆E (eV): 6.83Osc. strength : 3.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.8608 106a -1.2704 15.63
94a -8.8608 107a -1.2001 5.31
95a -8.6381 105a -1.4580 1.44
95a -8.6381 107a -1.2001 11.06
95a -8.6381 108a -0.9256 17.88
96a -8.6158 107a -1.2001 1.43
96a -8.6158 108a -0.9256 3.05
100a -7.0901 116a 0.3741 5.37
101a -6.9276 115a 0.2270 1.16
101a -6.9276 117a 0.4522 4.35

108 singlet∆E (eV): 6.83Osc. strength : 4.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.8608 106a -1.2704 4.7
94a -8.8608 107a -1.2001 2.42
97a -7.8611 112a -0.5451 1.02
97a -7.8611 113a -0.0151 5.72
97a -7.8611 114a 0.0279 4.6
98a -7.7161 110a -0.6134 2.46
98a -7.7161 111a -0.6002 1.2
98a -7.7161 112a -0.5451 2.88
98a -7.7161 113a -0.0151 9.49
98a -7.7161 114a 0.0279 12.46

109 singlet∆E (eV): 6.85Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.7161 113a -0.0151 1.25
99a -7.4644 113a -0.0151 1.94
100a -7.0901 117a 0.4522 3.09
100a -7.0901 120a 0.7973 1.82
101a -6.9276 113a -0.0151 2.09
101a -6.9276 115a 0.2270 6.33
101a -6.9276 116a 0.3741 3.68
101a -6.9276 117a 0.4522 25.76
101a -6.9276 119a 0.6664 2.7
103a -6.8329 116a 0.3741 1.16

110 singlet∆E (eV): 6.86Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.7161 113a -0.0151 2.92
99a -7.4644 113a -0.0151 5.88
99a -7.4644 114a 0.0279 4.65
100a -7.0901 115a 0.2270 1.97
100a -7.0901 117a 0.4522 11.52
100a -7.0901 118a 0.5356 3.9
101a -6.9276 117a 0.4522 1.48
101a -6.9276 118a 0.5356 8.18
101a -6.9276 119a 0.6664 5.17
101a -6.9276 123a 1.0510 1.66

111 singlet∆E (eV): 6.87Osc. strength : 3.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.8608 106a -1.2704 3.28
97a -7.8611 113a -0.0151 1.11
98a -7.7161 112a -0.5451 1.26
98a -7.7161 113a -0.0151 3.22
99a -7.4644 113a -0.0151 1.66
100a -7.0901 115a 0.2270 2.77
100a -7.0901 117a 0.4522 4.39
101a -6.9276 113a -0.0151 1.29
101a -6.9276 115a 0.2270 2.26
101a -6.9276 116a 0.3741 1.46

112 singlet∆E (eV): 6.88Osc. strength : 4.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.0901 113a -0.0151 1.02
100a -7.0901 116a 0.3741 1.2
100a -7.0901 117a 0.4522 1.21
100a -7.0901 120a 0.7973 1.36
101a -6.9276 115a 0.2270 1.98
101a -6.9276 116a 0.3741 3.63
101a -6.9276 117a 0.4522 5.55
101a -6.9276 118a 0.5356 1.22
101a -6.9276 119a 0.6664 1.69
102a -6.8973 114a 0.0279 1.27

113 singlet∆E (eV): 6.88Osc. strength : 6.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.5210 111a -0.6002 1.78
95a -8.6381 108a -0.9256 1.17
98a -7.7161 109a -0.7640 1.49
98a -7.7161 110a -0.6134 2.18
98a -7.7161 111a -0.6002 1.44
98a -7.7161 112a -0.5451 15.61
98a -7.7161 113a -0.0151 10.67
98a -7.7161 120a 0.7973 2.03
99a -7.4644 114a 0.0279 2.57
100a -7.0901 111a -0.6002 4.09

114 singlet∆E (eV): 6.92Osc. strength : 8.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 105a -1.4580 4.59
94a -8.8608 107a -1.2001 1.01
98a -7.7161 113a -0.0151 6.48
98a -7.7161 114a 0.0279 1.79
99a -7.4644 113a -0.0151 1.24
99a -7.4644 114a 0.0279 2.27
99a -7.4644 118a 0.5356 1.22
100a -7.0901 117a 0.4522 20.65
101a -6.9276 118a 0.5356 1.94
101a -6.9276 119a 0.6664 4.61

115 singlet∆E (eV): 6.95Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.9621 105a -1.4580 1.3
100a -7.0901 115a 0.2270 3.02
100a -7.0901 116a 0.3741 5.15
100a -7.0901 117a 0.4522 13.11
100a -7.0901 118a 0.5356 1.51
100a -7.0901 119a 0.6664 1.27
100a -7.0901 120a 0.7973 5.97
100a -7.0901 125a 1.1615 1.03
101a -6.9276 118a 0.5356 1.04
103a -6.8329 118a 0.5356 1.35

116 singlet∆E (eV): 6.96Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 105a -1.4580 1.29
93a -8.9621 105a -1.4580 44.89
93a -8.9621 109a -0.7640 6.29
93a -8.9621 110a -0.6134 11.98
93a -8.9621 111a -0.6002 4.2
93a -8.9621 112a -0.5451 18.71
100a -7.0901 117a 0.4522 1.05

117 singlet∆E (eV): 6.98Osc. strength : 1.95E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 105a -1.4580 47.78
92a -9.0781 106a -1.2704 4.2
93a -8.9621 105a -1.4580 2.11
94a -8.8608 105a -1.4580 1.29
94a -8.8608 106a -1.2704 2.15
94a -8.8608 107a -1.2001 2.58
97a -7.8611 106a -1.2704 1.23
99a -7.4644 115a 0.2270 5.08
100a -7.0901 116a 0.3741 1.09
100a -7.0901 117a 0.4522 2.55

118 singlet∆E (eV): 7.00Osc. strength : 6.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 105a -1.4580 3.84
92a -9.0781 106a -1.2704 4.62
92a -9.0781 109a -0.7640 1.03
94a -8.8608 105a -1.4580 1.17
94a -8.8608 106a -1.2704 3.07
94a -8.8608 107a -1.2001 23.48
94a -8.8608 110a -0.6134 1.09
96a -8.6158 109a -0.7640 7.56
97a -7.8611 113a -0.0151 1.8
98a -7.7161 113a -0.0151 3.99

119 singlet∆E (eV): 7.02Osc. strength : 3.51E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 105a -1.4580 1.52
92a -9.0781 106a -1.2704 24.02
92a -9.0781 107a -1.2001 5.15
95a -8.6381 110a -0.6134 1.97
95a -8.6381 112a -0.5451 1.28
97a -7.8611 113a -0.0151 1.25
97a -7.8611 114a 0.0279 5.33
98a -7.7161 111a -0.6002 10.47
98a -7.7161 113a -0.0151 2.57
98a -7.7161 116a 0.3741 1.12

120 singlet∆E (eV): 7.03Osc. strength : 1.90E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 107a -1.2001 1.23
97a -7.8611 114a 0.0279 2.19
98a -7.7161 111a -0.6002 10.08
98a -7.7161 113a -0.0151 3.68
98a -7.7161 114a 0.0279 11.46
98a -7.7161 116a 0.3741 2.1
98a -7.7161 117a 0.4522 1.54
99a -7.4644 116a 0.3741 11.8
100a -7.0901 116a 0.3741 1.88
100a -7.0901 117a 0.4522 3.32

121 singlet∆E (eV): 7.03Osc. strength : 5.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 106a -1.2704 8.77
95a -8.6381 111a -0.6002 1.04
96a -8.6158 109a -0.7640 4.53
98a -7.7161 111a -0.6002 1.62
98a -7.7161 113a -0.0151 7.51
98a -7.7161 114a 0.0279 8.18
98a -7.7161 116a 0.3741 2.71
98a -7.7161 117a 0.4522 1.13
99a -7.4644 116a 0.3741 4.58
100a -7.0901 116a 0.3741 1.43

122 singlet∆E (eV): 7.04Osc. strength : 1.01E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 106a -1.2704 14.95
92a -9.0781 107a -1.2001 4.58
94a -8.8608 106a -1.2704 2.21
94a -8.8608 107a -1.2001 9.74
96a -8.6158 109a -0.7640 18.87
97a -7.8611 113a -0.0151 7.18
98a -7.7161 114a 0.0279 1.18
99a -7.4644 113a -0.0151 1.33
99a -7.4644 114a 0.0279 1.33
99a -7.4644 115a 0.2270 4.89

123 singlet∆E (eV): 7.05Osc. strength : 5.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 105a -1.4580 4.11
92a -9.0781 106a -1.2704 16.58
94a -8.8608 106a -1.2704 1.99
94a -8.8608 107a -1.2001 9.4
94a -8.8608 108a -0.9256 2.6
95a -8.6381 109a -0.7640 1.28
96a -8.6158 109a -0.7640 3.45
97a -7.8611 114a 0.0279 6.78
98a -7.7161 111a -0.6002 1.08
99a -7.4644 116a 0.3741 9.09

124 singlet∆E (eV): 7.07Osc. strength : 5.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.9621 105a -1.4580 1.42
93a -8.9621 111a -0.6002 2.92
95a -8.6381 109a -0.7640 13.49
95a -8.6381 111a -0.6002 1.68
95a -8.6381 112a -0.5451 1.26
96a -8.6158 109a -0.7640 2.56
97a -7.8611 114a 0.0279 1.99
98a -7.7161 111a -0.6002 1.21
98a -7.7161 114a 0.0279 1.76
102a -6.8973 115a 0.2270 3.05

125 singlet∆E (eV): 7.07Osc. strength : 4.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.8608 107a -1.2001 3.48
96a -8.6158 109a -0.7640 31.73
97a -7.8611 113a -0.0151 2
98a -7.7161 111a -0.6002 1.07
99a -7.4644 115a 0.2270 4.98
99a -7.4644 117a 0.4522 4.88
100a -7.0901 118a 0.5356 10.51
100a -7.0901 119a 0.6664 1.42
101a -6.9276 119a 0.6664 1.14
102a -6.8973 118a 0.5356 3.03

126 singlet∆E (eV): 7.08Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 106a -1.2704 2.36
93a -8.9621 105a -1.4580 1.61
93a -8.9621 111a -0.6002 2.96
94a -8.8608 107a -1.2001 1.07
95a -8.6381 109a -0.7640 13.73
95a -8.6381 111a -0.6002 5.67
96a -8.6158 111a -0.6002 1.12
97a -7.8611 114a 0.0279 2.11
98a -7.7161 114a 0.0279 3.31
99a -7.4644 115a 0.2270 3.26

127 singlet∆E (eV): 7.09Osc. strength : 6.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 107a -1.2001 1.57
93a -8.9621 105a -1.4580 5.22
93a -8.9621 108a -0.9256 2.08
93a -8.9621 111a -0.6002 6.23
94a -8.8608 107a -1.2001 1.58
95a -8.6381 109a -0.7640 5.23
95a -8.6381 111a -0.6002 7.31
96a -8.6158 109a -0.7640 5.24
97a -7.8611 113a -0.0151 2.13
97a -7.8611 114a 0.0279 1.71

128 singlet∆E (eV): 7.10Osc. strength : 2.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.9621 105a -1.4580 1.17
93a -8.9621 108a -0.9256 1.62
93a -8.9621 111a -0.6002 4.99
95a -8.6381 109a -0.7640 3.72
100a -7.0901 118a 0.5356 8.75
100a -7.0901 119a 0.6664 7.95
101a -6.9276 118a 0.5356 13.96
101a -6.9276 119a 0.6664 17.01
101a -6.9276 120a 0.7973 2.99
101a -6.9276 121a 0.8845 1.48

129 singlet∆E (eV): 7.10Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 107a -1.2001 6.1
93a -8.9621 105a -1.4580 5.79
93a -8.9621 108a -0.9256 7.91
93a -8.9621 109a -0.7640 2.25
93a -8.9621 111a -0.6002 26.16
94a -8.8608 105a -1.4580 1.42
94a -8.8608 108a -0.9256 3.42
95a -8.6381 109a -0.7640 7.97
95a -8.6381 110a -0.6134 1.71
95a -8.6381 112a -0.5451 2.83

130 singlet∆E (eV): 7.10Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.9621 105a -1.4580 1.26
93a -8.9621 111a -0.6002 1.53
97a -7.8611 113a -0.0151 5.86
97a -7.8611 114a 0.0279 6.89
98a -7.7161 114a 0.0279 1.92
99a -7.4644 113a -0.0151 2.09
99a -7.4644 115a 0.2270 9.29
99a -7.4644 117a 0.4522 2.3
99a -7.4644 118a 0.5356 3.08
99a -7.4644 119a 0.6664 2.76

131 singlet∆E (eV): 7.11Osc. strength : 4.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 107a -1.2001 2.55
95a -8.6381 109a -0.7640 2.18
95a -8.6381 111a -0.6002 7.34
96a -8.6158 109a -0.7640 1.33
96a -8.6158 111a -0.6002 1.16
97a -7.8611 113a -0.0151 4.09
98a -7.7161 113a -0.0151 1.04
98a -7.7161 114a 0.0279 4.95
98a -7.7161 116a 0.3741 1.52
99a -7.4644 115a 0.2270 4.96

132 singlet∆E (eV): 7.12Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 106a -1.2704 1.88
93a -8.9621 105a -1.4580 2.43
93a -8.9621 106a -1.2704 1.48
93a -8.9621 112a -0.5451 1.01
94a -8.8608 108a -0.9256 1.33
95a -8.6381 109a -0.7640 1.52
95a -8.6381 111a -0.6002 17.86
96a -8.6158 111a -0.6002 4.44
97a -7.8611 113a -0.0151 3.25
98a -7.7161 112a -0.5451 1.1

133 singlet∆E (eV): 7.13Osc. strength : 3.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 107a -1.2001 1.67
93a -8.9621 105a -1.4580 22.71
93a -8.9621 106a -1.2704 3.75
93a -8.9621 107a -1.2001 1.04
93a -8.9621 108a -0.9256 1.96
93a -8.9621 109a -0.7640 2.27
93a -8.9621 110a -0.6134 13.35
93a -8.9621 111a -0.6002 7.85
93a -8.9621 112a -0.5451 17.26
94a -8.8608 110a -0.6134 1.07

134 singlet∆E (eV): 7.14Osc. strength : 1.52E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 105a -1.4580 2.39
93a -8.9621 105a -1.4580 1.91
93a -8.9621 106a -1.2704 4.92
93a -8.9621 112a -0.5451 1.19
94a -8.8608 106a -1.2704 2.75
94a -8.8608 107a -1.2001 2.28
94a -8.8608 109a -0.7640 3.75
95a -8.6381 109a -0.7640 1.61
95a -8.6381 110a -0.6134 3.1
95a -8.6381 111a -0.6002 5.04

135 singlet∆E (eV): 7.15Osc. strength : 6.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 105a -1.4580 1.61
92a -9.0781 107a -1.2001 18.7
92a -9.0781 110a -0.6134 1.01
93a -8.9621 108a -0.9256 1.46
93a -8.9621 111a -0.6002 3.12
94a -8.8608 108a -0.9256 5.63
94a -8.8608 109a -0.7640 8.43
95a -8.6381 109a -0.7640 10.74
95a -8.6381 110a -0.6134 3.1
97a -7.8611 113a -0.0151 5.28

136 singlet∆E (eV): 7.17Osc. strength : 3.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.9621 106a -1.2704 2.26
94a -8.8608 108a -0.9256 5.64
95a -8.6381 109a -0.7640 1.66
95a -8.6381 111a -0.6002 7.61
96a -8.6158 111a -0.6002 1.62
97a -7.8611 113a -0.0151 1.22
98a -7.7161 111a -0.6002 1.74
99a -7.4644 116a 0.3741 1.5
99a -7.4644 117a 0.4522 1.47
99a -7.4644 118a 0.5356 1.08

137 singlet∆E (eV): 7.18Osc. strength : 2.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 107a -1.2001 5.37
93a -8.9621 105a -1.4580 2.36
93a -8.9621 106a -1.2704 38.38
93a -8.9621 107a -1.2001 4.58
93a -8.9621 110a -0.6134 1.01
93a -8.9621 112a -0.5451 1.62
94a -8.8608 108a -0.9256 8.53
95a -8.6381 109a -0.7640 4.87
95a -8.6381 110a -0.6134 1.62
95a -8.6381 111a -0.6002 8.47

138 singlet∆E (eV): 7.18Osc. strength : 3.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 107a -1.2001 7.78
92a -9.0781 109a -0.7640 1.25
93a -8.9621 106a -1.2704 26.17
93a -8.9621 107a -1.2001 3.48
94a -8.8608 108a -0.9256 18.58
94a -8.8608 109a -0.7640 6.8
95a -8.6381 109a -0.7640 3.67
95a -8.6381 110a -0.6134 4.08
95a -8.6381 111a -0.6002 4.1
95a -8.6381 112a -0.5451 1.17

139 singlet∆E (eV): 7.19Osc. strength : 2.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.9621 105a -1.4580 1.02
93a -8.9621 106a -1.2704 5.87
93a -8.9621 110a -0.6134 1.47
93a -8.9621 111a -0.6002 1.29
93a -8.9621 112a -0.5451 1.89
94a -8.8608 108a -0.9256 3.03
97a -7.8611 113a -0.0151 3.08
99a -7.4644 115a 0.2270 1.14
99a -7.4644 116a 0.3741 5.24
100a -7.0901 119a 0.6664 5.5

140 singlet∆E (eV): 7.20Osc. strength : 2.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 107a -1.2001 4.22
92a -9.0781 109a -0.7640 1.68
93a -8.9621 106a -1.2704 1.14
94a -8.8608 107a -1.2001 1.21
94a -8.8608 108a -0.9256 14.63
94a -8.8608 110a -0.6134 2.18
94a -8.8608 112a -0.5451 1.16
95a -8.6381 109a -0.7640 2.18
95a -8.6381 110a -0.6134 10.08
96a -8.6158 110a -0.6134 7.19

141 singlet∆E (eV): 7.21Osc. strength : 5.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 106a -1.2704 1.64
92a -9.0781 107a -1.2001 4.1
92a -9.0781 109a -0.7640 2.38
92a -9.0781 110a -0.6134 2
92a -9.0781 112a -0.5451 2.4
93a -8.9621 112a -0.5451 1
94a -8.8608 108a -0.9256 7.08
94a -8.8608 109a -0.7640 22.84
95a -8.6381 109a -0.7640 1.1
95a -8.6381 110a -0.6134 7.13

142 singlet∆E (eV): 7.22Osc. strength : 1.13E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 109a -0.7640 1.81
93a -8.9621 111a -0.6002 1.29
94a -8.8608 108a -0.9256 2.12
94a -8.8608 110a -0.6134 1.17
95a -8.6381 109a -0.7640 2.82
95a -8.6381 110a -0.6134 2.77
95a -8.6381 111a -0.6002 3.36
96a -8.6158 111a -0.6002 1.27
98a -7.7161 111a -0.6002 2.84
98a -7.7161 115a 0.2270 4.84

143 singlet∆E (eV): 7.22Osc. strength : 5.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 107a -1.2001 2.9
94a -8.8608 108a -0.9256 2.57
94a -8.8608 109a -0.7640 5.37
94a -8.8608 110a -0.6134 1.24
95a -8.6381 109a -0.7640 1.78
95a -8.6381 110a -0.6134 4.04
95a -8.6381 111a -0.6002 2.98
96a -8.6158 110a -0.6134 2.68
99a -7.4644 116a 0.3741 1.48
101a -6.9276 120a 0.7973 3.36

144 singlet∆E (eV): 7.23Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 106a -1.2704 1.74
92a -9.0781 107a -1.2001 4.7
94a -8.8608 108a -0.9256 2.37
94a -8.8608 109a -0.7640 4.24
95a -8.6381 109a -0.7640 4.27
95a -8.6381 111a -0.6002 1.47
96a -8.6158 110a -0.6134 1.37
99a -7.4644 117a 0.4522 1.3
101a -6.9276 117a 0.4522 1.26
101a -6.9276 118a 0.5356 3.92

145 singlet∆E (eV): 7.23Osc. strength : 7.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 106a -1.2704 2.42
92a -9.0781 107a -1.2001 8.11
92a -9.0781 109a -0.7640 1
94a -8.8608 108a -0.9256 1.93
95a -8.6381 109a -0.7640 1.23
95a -8.6381 110a -0.6134 1.61
96a -8.6158 110a -0.6134 1.4
97a -7.8611 113a -0.0151 4.86
97a -7.8611 114a 0.0279 4.2
98a -7.7161 115a 0.2270 13.5

146 singlet∆E (eV): 7.25Osc. strength : 9.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.8608 108a -0.9256 1.54
97a -7.8611 114a 0.0279 2.25
98a -7.7161 114a 0.0279 1.19
99a -7.4644 115a 0.2270 1.01
99a -7.4644 116a 0.3741 5.7
99a -7.4644 117a 0.4522 1.84
100a -7.0901 116a 0.3741 1.32
100a -7.0901 119a 0.6664 4.25
100a -7.0901 124a 1.0727 2.06
101a -6.9276 122a 1.0019 1.39

147 singlet∆E (eV): 7.27Osc. strength : 3.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.8608 110a -0.6134 3.21
95a -8.6381 110a -0.6134 1.67
95a -8.6381 112a -0.5451 1.45
97a -7.8611 113a -0.0151 3.79
97a -7.8611 114a 0.0279 16.93
98a -7.7161 114a 0.0279 4.11
98a -7.7161 115a 0.2270 12.08
98a -7.7161 117a 0.4522 2.55
98a -7.7161 118a 0.5356 3.07
99a -7.4644 116a 0.3741 11.96

148 singlet∆E (eV): 7.28Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 109a -0.7640 5.96
94a -8.8608 109a -0.7640 1.85
94a -8.8608 110a -0.6134 6.25
94a -8.8608 112a -0.5451 1.91
95a -8.6381 112a -0.5451 1.22
97a -7.8611 113a -0.0151 6.76
97a -7.8611 114a 0.0279 1.38
97a -7.8611 115a 0.2270 1.59
98a -7.7161 115a 0.2270 2.92
98a -7.7161 116a 0.3741 1.26

149 singlet∆E (eV): 7.29Osc. strength : 5.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 108a -0.9256 4.41
92a -9.0781 109a -0.7640 8.03
94a -8.8608 107a -1.2001 1.05
94a -8.8608 109a -0.7640 1.33
94a -8.8608 110a -0.6134 7.06
94a -8.8608 112a -0.5451 2.88
95a -8.6381 111a -0.6002 4.04
95a -8.6381 112a -0.5451 5.85
96a -8.6158 108a -0.9256 1.16
96a -8.6158 110a -0.6134 3.15

150 singlet∆E (eV): 7.29Osc. strength : 9.86E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 109a -0.7640 2.83
94a -8.8608 110a -0.6134 2.77
94a -8.8608 112a -0.5451 1.15
95a -8.6381 111a -0.6002 1.63
96a -8.6158 110a -0.6134 1.14
96a -8.6158 111a -0.6002 9.63
101a -6.9276 119a 0.6664 1.42
101a -6.9276 120a 0.7973 8.62
102a -6.8973 119a 0.6664 2.65
102a -6.8973 120a 0.7973 27.25

151 singlet∆E (eV): 7.29Osc. strength : 2.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 109a -0.7640 3.8
94a -8.8608 108a -0.9256 1.18
94a -8.8608 110a -0.6134 2.57
94a -8.8608 112a -0.5451 1.29
95a -8.6381 111a -0.6002 7.25
96a -8.6158 108a -0.9256 1.33
96a -8.6158 111a -0.6002 34.37
96a -8.6158 112a -0.5451 1.52
100a -7.0901 120a 0.7973 1.35
101a -6.9276 121a 0.8845 2.81

152 singlet∆E (eV): 7.30Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 108a -0.9256 7.74
93a -8.9621 106a -1.2704 1.65
93a -8.9621 107a -1.2001 8.25
94a -8.8608 107a -1.2001 1.15
95a -8.6381 110a -0.6134 5.76
96a -8.6158 110a -0.6134 14.72
96a -8.6158 112a -0.5451 3.77
97a -7.8611 113a -0.0151 2.2
97a -7.8611 115a 0.2270 1.08
99a -7.4644 117a 0.4522 1.88

153 singlet∆E (eV): 7.31Osc. strength : 8.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.9621 106a -1.2704 2.04
93a -8.9621 107a -1.2001 18.1
96a -8.6158 111a -0.6002 1.03
97a -7.8611 114a 0.0279 2.04
98a -7.7161 114a 0.0279 1.37
98a -7.7161 116a 0.3741 1.47
99a -7.4644 116a 0.3741 1.3
100a -7.0901 120a 0.7973 2.73
101a -6.9276 119a 0.6664 4.31
101a -6.9276 120a 0.7973 5.86

154 singlet∆E (eV): 7.31Osc. strength : 1.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.9621 106a -1.2704 3.53
93a -8.9621 107a -1.2001 32.53
97a -7.8611 113a -0.0151 2.46
97a -7.8611 115a 0.2270 3.14
98a -7.7161 113a -0.0151 1.57
98a -7.7161 114a 0.0279 3.79
98a -7.7161 116a 0.3741 2.22
99a -7.4644 116a 0.3741 5.32
99a -7.4644 117a 0.4522 4.67
99a -7.4644 118a 0.5356 2.66

155 singlet∆E (eV): 7.31Osc. strength : 3.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 109a -0.7640 1.38
93a -8.9621 106a -1.2704 2.98
93a -8.9621 107a -1.2001 23.7
95a -8.6381 110a -0.6134 2.74
96a -8.6158 112a -0.5451 1.99
97a -7.8611 115a 0.2270 1.27
99a -7.4644 116a 0.3741 3.28
100a -7.0901 120a 0.7973 3.31
100a -7.0901 122a 1.0019 3.12
100a -7.0901 125a 1.1615 2.1

156 singlet∆E (eV): 7.33Osc. strength : 7.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 108a -0.9256 2.81
96a -8.6158 110a -0.6134 4.72
97a -7.8611 114a 0.0279 1.73
99a -7.4644 122a 1.0019 1.05
100a -7.0901 119a 0.6664 1.58
100a -7.0901 120a 0.7973 12.06
100a -7.0901 123a 1.0510 1.52
100a -7.0901 125a 1.1615 4.88
101a -6.9276 121a 0.8845 2.81
101a -6.9276 122a 1.0019 1.57

157 singlet∆E (eV): 7.33Osc. strength : 2.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 108a -0.9256 9.3
93a -8.9621 107a -1.2001 3.16
94a -8.8608 108a -0.9256 2.33
95a -8.6381 110a -0.6134 7.76
95a -8.6381 111a -0.6002 1.17
95a -8.6381 112a -0.5451 1.49
96a -8.6158 110a -0.6134 12.56
96a -8.6158 111a -0.6002 4.42
96a -8.6158 112a -0.5451 4.62
98a -7.7161 116a 0.3741 2.16

158 singlet∆E (eV): 7.35Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 108a -0.9256 4.78
96a -8.6158 110a -0.6134 5.12
96a -8.6158 112a -0.5451 5.86
97a -7.8611 114a 0.0279 2.76
97a -7.8611 115a 0.2270 15.79
97a -7.8611 117a 0.4522 1.63
98a -7.7161 114a 0.0279 4.29
98a -7.7161 115a 0.2270 13.26
98a -7.7161 116a 0.3741 12.16
98a -7.7161 118a 0.5356 1.54

159 singlet∆E (eV): 7.36Osc. strength : 9.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 108a -0.9256 1.99
96a -8.6158 110a -0.6134 4.75
97a -7.8611 114a 0.0279 1.56
98a -7.7161 114a 0.0279 2.06
98a -7.7161 116a 0.3741 9.18
98a -7.7161 118a 0.5356 4.36
98a -7.7161 120a 0.7973 1.45
99a -7.4644 117a 0.4522 1.22
99a -7.4644 118a 0.5356 12.88
99a -7.4644 119a 0.6664 8.94

160 singlet∆E (eV): 7.36Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 108a -0.9256 8.83
94a -8.8608 109a -0.7640 4.04
96a -8.6158 110a -0.6134 22.29
96a -8.6158 112a -0.5451 35.15
97a -7.8611 114a 0.0279 1.02
97a -7.8611 115a 0.2270 3.19
98a -7.7161 115a 0.2270 2.82
99a -7.4644 118a 0.5356 2.1
100a -7.0901 121a 0.8845 2.93
102a -6.8973 121a 0.8845 1.5

161 singlet∆E (eV): 7.38Osc. strength : 6.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 108a -0.9256 31.36
92a -9.0781 109a -0.7640 3.1
94a -8.8608 110a -0.6134 2.39
95a -8.6381 110a -0.6134 2.82
95a -8.6381 112a -0.5451 7.49
96a -8.6158 111a -0.6002 2.85
96a -8.6158 112a -0.5451 20.19
98a -7.7161 115a 0.2270 1.49
99a -7.4644 118a 0.5356 1.34
102a -6.8973 122a 1.0019 1.38

162 singlet∆E (eV): 7.38Osc. strength : 8.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.8973 116a 0.3741 2.19
102a -6.8973 118a 0.5356 2.19
102a -6.8973 120a 0.7973 4.51
102a -6.8973 122a 1.0019 27.6
102a -6.8973 124a 1.0727 12.97
102a -6.8973 125a 1.1615 17.16
102a -6.8973 126a 1.3995 5.66
103a -6.8329 123a 1.0510 1.95
103a -6.8329 125a 1.1615 1.14
104a -6.4819 127a 1.5512 3.6

163 singlet∆E (eV): 7.39Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.8608 110a -0.6134 1.05
95a -8.6381 110a -0.6134 2.27
95a -8.6381 112a -0.5451 5.51
96a -8.6158 112a -0.5451 1.14
98a -7.7161 115a 0.2270 3.93
99a -7.4644 117a 0.4522 1
100a -7.0901 121a 0.8845 1.19
101a -6.9276 121a 0.8845 1.09
102a -6.8973 122a 1.0019 2.87
102a -6.8973 123a 1.0510 1.01

164 singlet∆E (eV): 7.40Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 108a -0.9256 10.36
94a -8.8608 110a -0.6134 1.23
95a -8.6381 109a -0.7640 1.46
95a -8.6381 110a -0.6134 17.61
95a -8.6381 112a -0.5451 37.99
96a -8.6158 112a -0.5451 2.8
97a -7.8611 115a 0.2270 1.57
98a -7.7161 115a 0.2270 1.42
99a -7.4644 118a 0.5356 1.76
103a -6.8329 123a 1.0510 2.26

165 singlet∆E (eV): 7.40Osc. strength : 3.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.6381 112a -0.5451 4.04
97a -7.8611 113a -0.0151 1.53
97a -7.8611 114a 0.0279 1.25
97a -7.8611 115a 0.2270 8.25
97a -7.8611 117a 0.4522 1.11
98a -7.7161 115a 0.2270 3.74
98a -7.7161 116a 0.3741 3.44
98a -7.7161 117a 0.4522 1.46
99a -7.4644 117a 0.4522 2.16
99a -7.4644 118a 0.5356 1.5

166 singlet∆E (eV): 7.41Osc. strength : 8.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.6381 112a -0.5451 1.12
96a -8.6158 112a -0.5451 1.62
97a -7.8611 113a -0.0151 5.01
97a -7.8611 114a 0.0279 2.06
97a -7.8611 115a 0.2270 17.79
97a -7.8611 117a 0.4522 4.86
98a -7.7161 113a -0.0151 1.11
98a -7.7161 115a 0.2270 9.62
98a -7.7161 117a 0.4522 2.76
98a -7.7161 120a 0.7973 1.24

167 singlet∆E (eV): 7.43Osc. strength : 2.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.6381 112a -0.5451 1.12
97a -7.8611 115a 0.2270 7.95
97a -7.8611 116a 0.3741 1.24
98a -7.7161 116a 0.3741 4.13
98a -7.7161 117a 0.4522 1.07
99a -7.4644 116a 0.3741 1.16
99a -7.4644 118a 0.5356 3.76
99a -7.4644 119a 0.6664 1.47
100a -7.0901 121a 0.8845 43.51
100a -7.0901 122a 1.0019 6.8

168 singlet∆E (eV): 7.43Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.0901 121a 0.8845 1.07
100a -7.0901 122a 1.0019 1.19
101a -6.9276 116a 0.3741 1.04
101a -6.9276 117a 0.4522 1.91
101a -6.9276 118a 0.5356 1.87
101a -6.9276 120a 0.7973 1.13
101a -6.9276 121a 0.8845 2.74
101a -6.9276 122a 1.0019 13.16
101a -6.9276 124a 1.0727 39.07
101a -6.9276 125a 1.1615 12.36

169 singlet∆E (eV): 7.45Osc. strength : 8.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.5210 105a -1.4580 8.11
97a -7.8611 114a 0.0279 7.66
97a -7.8611 115a 0.2270 1.01
97a -7.8611 116a 0.3741 6.96
97a -7.8611 117a 0.4522 3.11
98a -7.7161 113a -0.0151 2.24
98a -7.7161 115a 0.2270 4.49
98a -7.7161 116a 0.3741 15.65
98a -7.7161 117a 0.4522 7.73
98a -7.7161 118a 0.5356 3.01

170 singlet∆E (eV): 7.46Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.5210 105a -1.4580 81.59
97a -7.8611 116a 0.3741 1.21
98a -7.7161 116a 0.3741 1.42
100a -7.0901 121a 0.8845 1.18
104a -6.4819 129a 1.6969 1.08

171 singlet∆E (eV): 7.47Osc. strength : 5.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.4644 119a 0.6664 1.6
100a -7.0901 122a 1.0019 5.18
100a -7.0901 124a 1.0727 7.27
100a -7.0901 125a 1.1615 1.41
101a -6.9276 125a 1.1615 3
101a -6.9276 126a 1.3995 1.37
103a -6.8329 123a 1.0510 2.32
104a -6.4819 128a 1.6418 2.5
104a -6.4819 129a 1.6969 29.24
104a -6.4819 131a 1.8010 14.25

172 singlet∆E (eV): 7.48Osc. strength : 4.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.7161 116a 0.3741 2.07
99a -7.4644 119a 0.6664 2.29
100a -7.0901 121a 0.8845 6.61
100a -7.0901 122a 1.0019 1.52
100a -7.0901 125a 1.1615 3
101a -6.9276 119a 0.6664 1.46
101a -6.9276 121a 0.8845 1.79
101a -6.9276 122a 1.0019 4.79
101a -6.9276 123a 1.0510 6.46
101a -6.9276 124a 1.0727 2.05

173 singlet∆E (eV): 7.49Osc. strength : 6.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.8611 116a 0.3741 2.74
99a -7.4644 119a 0.6664 1.35
100a -7.0901 122a 1.0019 1.59
100a -7.0901 124a 1.0727 5.56
100a -7.0901 125a 1.1615 2.75
101a -6.9276 125a 1.1615 1.43
102a -6.8973 119a 0.6664 3.46
102a -6.8973 122a 1.0019 8.4
102a -6.8973 123a 1.0510 2.51
102a -6.8973 125a 1.1615 27.1

174 singlet∆E (eV): 7.50Osc. strength : 3.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.8608 109a -0.7640 1.69
97a -7.8611 115a 0.2270 4.61
97a -7.8611 116a 0.3741 33.62
97a -7.8611 117a 0.4522 10.16
97a -7.8611 119a 0.6664 1.18
98a -7.7161 116a 0.3741 4.41
98a -7.7161 118a 0.5356 1.3
99a -7.4644 117a 0.4522 2.74
99a -7.4644 120a 0.7973 1.95
99a -7.4644 121a 0.8845 2.51

175 singlet∆E (eV): 7.50Osc. strength : 4.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.8611 116a 0.3741 1.79
98a -7.7161 117a 0.4522 1.9
98a -7.7161 118a 0.5356 1.62
99a -7.4644 119a 0.6664 4.39
100a -7.0901 122a 1.0019 5.87
100a -7.0901 124a 1.0727 13.74
100a -7.0901 125a 1.1615 1.49
101a -6.9276 122a 1.0019 12.12
101a -6.9276 123a 1.0510 2.43
101a -6.9276 126a 1.3995 10.18

176 singlet∆E (eV): 7.51Osc. strength : 5.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.7161 116a 0.3741 7.32
98a -7.7161 117a 0.4522 39.05
98a -7.7161 118a 0.5356 10.23
98a -7.7161 119a 0.6664 4.76
99a -7.4644 118a 0.5356 7.8
99a -7.4644 119a 0.6664 6.54
99a -7.4644 120a 0.7973 1.01
100a -7.0901 124a 1.0727 1.46
104a -6.4819 129a 1.6969 1.12
104a -6.4819 130a 1.7405 1.71

177 singlet∆E (eV): 7.52Osc. strength : 5.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.5210 106a -1.2704 6.37
92a -9.0781 109a -0.7640 1.15
94a -8.8608 109a -0.7640 2.3
94a -8.8608 110a -0.6134 8.85
94a -8.8608 111a -0.6002 6.65
94a -8.8608 112a -0.5451 6.65
99a -7.4644 123a 1.0510 1.5
100a -7.0901 122a 1.0019 1.27
100a -7.0901 124a 1.0727 5.22
100a -7.0901 125a 1.1615 1.53

178 singlet∆E (eV): 7.53Osc. strength : 6.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.5210 106a -1.2704 68.63
91a -9.5210 107a -1.2001 12.17
103a -6.8329 126a 1.3995 1.36
104a -6.4819 129a 1.6969 3.04
104a -6.4819 130a 1.7405 1.65

179 singlet∆E (eV): 7.53Osc. strength : 2.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.5210 106a -1.2704 1.95
92a -9.0781 109a -0.7640 4.72
94a -8.8608 109a -0.7640 4.73
94a -8.8608 110a -0.6134 19.86
94a -8.8608 111a -0.6002 8.16
94a -8.8608 112a -0.5451 20.1
97a -7.8611 115a 0.2270 1.91
97a -7.8611 116a 0.3741 2.61
97a -7.8611 117a 0.4522 1.02
99a -7.4644 121a 0.8845 1.2

180 singlet∆E (eV): 7.54Osc. strength : 2.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.9621 108a -0.9256 1.72
93a -8.9621 111a -0.6002 1.04
94a -8.8608 111a -0.6002 6.2
97a -7.8611 118a 0.5356 1.47
98a -7.7161 118a 0.5356 1.11
99a -7.4644 117a 0.4522 1.99
99a -7.4644 118a 0.5356 1.3
99a -7.4644 119a 0.6664 2.36
99a -7.4644 120a 0.7973 1.97
99a -7.4644 121a 0.8845 1.34

181 singlet∆E (eV): 7.55Osc. strength : 2.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.9621 108a -0.9256 25.44
93a -8.9621 109a -0.7640 1.09
93a -8.9621 111a -0.6002 1.83
94a -8.8608 110a -0.6134 6.81
94a -8.8608 111a -0.6002 48.25
94a -8.8608 112a -0.5451 6.68

182 singlet∆E (eV): 7.56Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.9621 108a -0.9256 45.86
93a -8.9621 109a -0.7640 2.67
93a -8.9621 110a -0.6134 1.28
93a -8.9621 111a -0.6002 16.08
94a -8.8608 110a -0.6134 1.77
94a -8.8608 111a -0.6002 17.12
94a -8.8608 112a -0.5451 1.28
100a -7.0901 125a 1.1615 1.2

183 singlet∆E (eV): 7.57Osc. strength : 1.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.8611 116a 0.3741 1.73
97a -7.8611 118a 0.5356 6.51
97a -7.8611 119a 0.6664 3.45
99a -7.4644 118a 0.5356 1.31
99a -7.4644 119a 0.6664 2.42
99a -7.4644 121a 0.8845 7.82
100a -7.0901 122a 1.0019 5.73
101a -6.9276 124a 1.0727 3.07
102a -6.8973 120a 0.7973 1.78
102a -6.8973 123a 1.0510 1.65

184 singlet∆E (eV): 7.57Osc. strength : 9.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.8611 118a 0.5356 5.48
97a -7.8611 119a 0.6664 2.57
99a -7.4644 118a 0.5356 1.58
99a -7.4644 119a 0.6664 2.82
99a -7.4644 121a 0.8845 5.95
100a -7.0901 121a 0.8845 2.13
100a -7.0901 122a 1.0019 7.84
102a -6.8973 123a 1.0510 1.57
102a -6.8973 124a 1.0727 24.32
102a -6.8973 125a 1.1615 4.73

185 singlet∆E (eV): 7.59Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.8611 116a 0.3741 4.32
97a -7.8611 117a 0.4522 1.89
98a -7.7161 118a 0.5356 1.17
99a -7.4644 119a 0.6664 8.61
99a -7.4644 123a 1.0510 1.11
100a -7.0901 121a 0.8845 1.18
100a -7.0901 122a 1.0019 3.5
100a -7.0901 123a 1.0510 2.93
100a -7.0901 124a 1.0727 5.1
100a -7.0901 127a 1.5512 1.21

186 singlet∆E (eV): 7.61Osc. strength : 3.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.8611 116a 0.3741 5.72
97a -7.8611 117a 0.4522 6.19
97a -7.8611 118a 0.5356 5.33
97a -7.8611 119a 0.6664 2.26
97a -7.8611 120a 0.7973 1.17
98a -7.7161 117a 0.4522 5.76
99a -7.4644 116a 0.3741 1.09
99a -7.4644 119a 0.6664 6.49
99a -7.4644 120a 0.7973 2.78
99a -7.4644 121a 0.8845 11.06

187 singlet∆E (eV): 7.61Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.8611 115a 0.2270 1.35
97a -7.8611 117a 0.4522 2.92
99a -7.4644 119a 0.6664 1.1
99a -7.4644 120a 0.7973 2.01
100a -7.0901 124a 1.0727 1.38
100a -7.0901 125a 1.1615 18.92
101a -6.9276 125a 1.1615 3.89
102a -6.8973 125a 1.1615 2.01
103a -6.8329 125a 1.1615 6.88
103a -6.8329 126a 1.3995 1.86

188 singlet∆E (eV): 7.63Osc. strength : 4.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.8611 116a 0.3741 3.27
97a -7.8611 117a 0.4522 3.34
99a -7.4644 119a 0.6664 1.7
99a -7.4644 122a 1.0019 2.39
100a -7.0901 120a 0.7973 1.17
100a -7.0901 122a 1.0019 9.3
100a -7.0901 123a 1.0510 21.5
100a -7.0901 124a 1.0727 2.35
101a -6.9276 123a 1.0510 1.24
102a -6.8973 126a 1.3995 2.46

189 singlet∆E (eV): 7.64Osc. strength : 4.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.7161 117a 0.4522 1.52
98a -7.7161 120a 0.7973 2.75
99a -7.4644 119a 0.6664 1.49
99a -7.4644 120a 0.7973 2.73
100a -7.0901 123a 1.0510 1.41
100a -7.0901 124a 1.0727 6.93
100a -7.0901 125a 1.1615 5.85
101a -6.9276 123a 1.0510 2.73
101a -6.9276 126a 1.3995 2.04
102a -6.8973 122a 1.0019 6.54

190 singlet∆E (eV): 7.64Osc. strength : 1.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.5210 111a -0.6002 1.05
94a -8.8608 112a -0.5451 1.51
97a -7.8611 115a 0.2270 3.7
97a -7.8611 116a 0.3741 3.66
97a -7.8611 117a 0.4522 15.71
97a -7.8611 118a 0.5356 2.42
98a -7.7161 117a 0.4522 6.76
98a -7.7161 118a 0.5356 4.24
98a -7.7161 120a 0.7973 10.03
98a -7.7161 125a 1.1615 1.36

191 singlet∆E (eV): 7.65Osc. strength : 7.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.8611 115a 0.2270 1.09
97a -7.8611 116a 0.3741 2.5
97a -7.8611 117a 0.4522 9.64
97a -7.8611 118a 0.5356 1.46
99a -7.4644 119a 0.6664 1.02
100a -7.0901 122a 1.0019 1.37
100a -7.0901 123a 1.0510 5.13
100a -7.0901 124a 1.0727 7.08
100a -7.0901 126a 1.3995 1.31
102a -6.8973 122a 1.0019 5.8

192 singlet∆E (eV): 7.67Osc. strength : 3.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.0901 123a 1.0510 1.04
100a -7.0901 124a 1.0727 1.08
100a -7.0901 125a 1.1615 1.62
100a -7.0901 127a 1.5512 1.18
101a -6.9276 123a 1.0510 12.48
101a -6.9276 124a 1.0727 18.06
101a -6.9276 125a 1.1615 39.84
103a -6.8329 124a 1.0727 1.53
103a -6.8329 125a 1.1615 4.19
103a -6.8329 127a 1.5512 7.68

193 singlet∆E (eV): 7.67Osc. strength : 3.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.8611 118a 0.5356 2.46
97a -7.8611 119a 0.6664 1.51
99a -7.4644 121a 0.8845 3.03
100a -7.0901 123a 1.0510 7.75
100a -7.0901 125a 1.1615 3.62
101a -6.9276 123a 1.0510 1.87
101a -6.9276 126a 1.3995 1.84
102a -6.8973 126a 1.3995 1.07
103a -6.8329 127a 1.5512 1.64
104a -6.4819 129a 1.6969 1.9

194 singlet∆E (eV): 7.68Osc. strength : 3.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 109a -0.7640 36.07
92a -9.0781 110a -0.6134 6.52
92a -9.0781 111a -0.6002 6.94
94a -8.8608 109a -0.7640 5.59
94a -8.8608 110a -0.6134 2.43
94a -8.8608 112a -0.5451 27.79
99a -7.4644 120a 0.7973 2.8

195 singlet∆E (eV): 7.69Osc. strength : 9.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.0901 123a 1.0510 2.52
100a -7.0901 125a 1.1615 2.57
100a -7.0901 127a 1.5512 1.51
101a -6.9276 121a 0.8845 1.09
101a -6.9276 122a 1.0019 7.78
101a -6.9276 123a 1.0510 15.94
101a -6.9276 125a 1.1615 8.75
101a -6.9276 126a 1.3995 29.96
101a -6.9276 127a 1.5512 1.55
101a -6.9276 129a 1.6969 1.3

196 singlet∆E (eV): 7.69Osc. strength : 1.78E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.5210 107a -1.2001 4.83
91a -9.5210 108a -0.9256 1.57
91a -9.5210 111a -0.6002 1.18
92a -9.0781 111a -0.6002 2
97a -7.8611 115a 0.2270 3.13
97a -7.8611 116a 0.3741 2.53
97a -7.8611 117a 0.4522 9.16
98a -7.7161 118a 0.5356 21.81
98a -7.7161 119a 0.6664 1.05
98a -7.7161 120a 0.7973 7.41

197 singlet∆E (eV): 7.72Osc. strength : 1.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.5210 106a -1.2704 8.66
91a -9.5210 107a -1.2001 45.44
98a -7.7161 118a 0.5356 4.22
98a -7.7161 120a 0.7973 2.02
99a -7.4644 119a 0.6664 2.02
100a -7.0901 122a 1.0019 2.09
100a -7.0901 123a 1.0510 3.06
100a -7.0901 124a 1.0727 1.28
100a -7.0901 125a 1.1615 1.23
103a -6.8329 127a 1.5512 4.55

198 singlet∆E (eV): 7.72Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.5210 106a -1.2704 2.28
91a -9.5210 107a -1.2001 15.18
92a -9.0781 110a -0.6134 1.33
92a -9.0781 111a -0.6002 7.14
94a -8.8608 112a -0.5451 1.04
98a -7.7161 120a 0.7973 1.44
99a -7.4644 120a 0.7973 4.27
100a -7.0901 122a 1.0019 3.83
100a -7.0901 123a 1.0510 8.43
100a -7.0901 124a 1.0727 5.16

199 singlet∆E (eV): 7.74Osc. strength : 8.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0781 111a -0.6002 11.26
94a -8.8608 112a -0.5451 2.43
98a -7.7161 119a 0.6664 1.09
100a -7.0901 123a 1.0510 2.96
100a -7.0901 124a 1.0727 1.08
100a -7.0901 127a 1.5512 3.46
101a -6.9276 126a 1.3995 1.81
103a -6.8329 126a 1.3995 1.99
103a -6.8329 127a 1.5512 3.99
103a -6.8329 128a 1.6418 1.12

200 singlet∆E (eV): 7.74Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.5210 106a -1.2704 1.29
91a -9.5210 107a -1.2001 7.36
92a -9.0781 110a -0.6134 6.15
92a -9.0781 111a -0.6002 20.94
94a -8.8608 112a -0.5451 1.51
98a -7.7161 118a 0.5356 2.5
98a -7.7161 119a 0.6664 6.36
98a -7.7161 120a 0.7973 6.87
99a -7.4644 119a 0.6664 2.7
99a -7.4644 120a 0.7973 16

Final results

Total Energy -2313.63622225 Eh
Final Single Point Energy -2313.55035907
Nuclear Repulsion 2782.48806445 Eh

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