GENERAL INFO

Title: /Principal_dataset/3m 3m-f_methanol__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328624
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C17H16N6O2S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 C15 1.666114
S2 C13 1.665926
N3 H22 1.009121
N3 C16 1.330173
N3 H23 1.024439
N4 H25 1.008976
N4 H24 1.020400
N4 C10 1.333819
O5 C19 1.242488
O6 C9 1.240091
C7 C8 1.510697
C7 H28 1.096399
C7 C18 1.511637
C7 C41 1.508254
C8 C10 1.386944
C8 C9 1.414635
C9 N11 1.393639
C10 N12 1.370018
N11 H27 1.012118
N11 C13 1.343754
N12 H21 1.012181
N12 C13 1.351228
N14 C15 1.351367
N14 C16 1.371595
N14 H20 1.012095
C15 N17 1.345035
C16 C18 1.383996
N17 C19 1.391234
N17 H26 1.012127
C18 C19 1.412861
C29 C30 1.386862
C29 H36 1.085715
C29 C31 1.397393
C30 H37 1.084865
C30 C34 1.386921
C31 C32 1.399409
C31 C35 1.462192
C32 C33 1.383861
C32 H40 1.084296
C33 H39 1.084951
C33 C34 1.391001
C34 H38 1.084493
C35 H42 1.087956
C35 C41 1.331037
C41 H43 1.086822

Solvation input

CPCM Dielectric -0.06966366Eh

Parameters:
Epsilon 32.6130
Refrac 1.3288
Epsilon function type CPCM

Radii (Å):
S 2.4900
N 1.8900
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1931.54713628 Eh
Nuclear Repulsion 2698.15298123 Eh
Electronic Energy -4629.70011752 Eh
One Electron Energy -8008.61768221 Eh
Two Electron Energy 3378.91756469 Eh
Potential Energy -3855.87880015 Eh
Kinetic Energy 1924.33166387 Eh
Virial Ratio 2.00374960

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.68041 5.52516 -0.15525
y 13.00952 -12.93022 0.07930
z 12.48374 -11.95878 0.52496
μ [Debye] 1.40599

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 -70.984056 0.00 0 0.0000
1 singlet -70.832803 4.12 33196 301.244 1.35E-03 -9.56E-02 5.61E-02 3.33E-02 1.15E-01
2 singlet -70.832506 4.12 33261 300.654 9.37E-04 -8.06E-02 -2.41E-02 -4.69E-02 9.63E-02
3 singlet -70.828289 4.24 34187 292.515 3.62E-01 -1.72 -4.51E-01 -5.45E-01 1.86
4 singlet -70.821423 4.43 35694 280.165 1.05E-01 -8.21E-01 -3.92E-01 -3.74E-01 9.84E-01
5 singlet -70.818891 4.49 36249 275.870 2.47E-01 -5.13E-01 1.05 9.38E-01 1.50
6 singlet -70.818175 4.51 36406 274.680 1.24E-01 4.02E-01 -7.15E-01 -6.74E-01 1.06
7 singlet -70.815135 4.60 37074 269.736 1.45E-01 -2.02E-01 7.47E-01 8.33E-01 1.13
8 singlet -70.811874 4.69 37789 264.628 3.30E-02 4.96E-01 -4.77E-02 1.98E-01 5.36E-01
9 singlet -70.809977 4.74 38206 261.743 1.80E-01 -1.37E-01 1.06 6.33E-01 1.24
10 singlet -70.808037 4.79 38632 258.858 7.75E-02 8.03E-01 1.02E-01 -7.12E-02 8.12E-01
11 singlet -70.805456 4.86 39198 255.118 1.28E-01 1.14E-01 -9.40E-01 4.26E-01 1.03
12 singlet -70.805028 4.87 39292 254.508 5.36E-03 -1.28E-01 -2.85E-02 1.66E-01 2.12E-01
13 singlet -70.800677 4.99 40247 248.469 2.90E-02 -4.04E-01 3.59E-02 -2.70E-01 4.87E-01
14 singlet -70.800276 5.00 40335 247.927 1.03E-01 -5.17E-01 3.93E-01 6.51E-01 9.20E-01
15 singlet -70.799508 5.02 40503 246.895 3.82E-02 -3.11E-01 -3.32E-01 -3.21E-01 5.57E-01
16 singlet -70.797972 5.06 40841 244.857 1.99E-01 -5.04E-01 1.08 4.16E-01 1.26
17 singlet -70.797339 5.08 40979 244.027 2.33E-02 -5.77E-02 -3.71E-01 -2.15E-01 4.33E-01
18 singlet -70.796841 5.09 41089 243.378 1.87E-01 9.64E-01 6.07E-01 4.51E-01 1.22
19 singlet -70.796303 5.11 41207 242.682 1.77E-02 -3.74E-01 4.49E-02 -8.30E-04 3.76E-01
20 singlet -70.793212 5.19 41885 238.750 1.56E-02 -3.33E-01 -9.54E-02 -5.06E-02 3.50E-01
21 singlet -70.793130 5.20 41903 238.647 1.98E-02 2.75E-02 -3.52E-01 -1.75E-01 3.94E-01
22 singlet -70.792199 5.22 42107 237.490 1.37E-03 8.37E-02 5.17E-02 3.29E-02 1.03E-01
23 singlet -70.790433 5.27 42495 235.323 7.20E-04 -4.42E-02 -1.35E-02 -5.86E-02 7.46E-02
24 singlet -70.788642 5.32 42888 233.167 2.49E-03 5.00E-02 1.19E-01 -4.89E-02 1.38E-01
25 singlet -70.788131 5.33 43000 232.559 1.01E-02 -1.94E-01 -9.02E-02 -1.78E-01 2.79E-01
26 singlet -70.787252 5.36 43193 231.520 3.19E-01 1.34 6.47E-01 4.53E-01 1.56
27 singlet -70.786737 5.37 43306 230.915 3.79E-03 8.86E-02 -4.78E-03 -1.44E-01 1.69E-01
28 singlet -70.786488 5.38 43361 230.625 2.58E-02 -2.41E-01 1.64E-01 3.33E-01 4.43E-01
29 singlet -70.782311 5.49 44278 225.850 5.61E-03 -6.32E-02 1.48E-02 1.93E-01 2.04E-01
30 singlet -70.781728 5.51 44406 225.199 6.72E-02 3.13E-01 -2.22E-01 -5.92E-01 7.05E-01
31 singlet -70.777551 5.62 45322 220.644 3.76E-02 -5.14E-01 -3.04E-02 -9.06E-02 5.22E-01
32 singlet -70.776949 5.64 45455 220.002 7.80E-04 -1.94E-02 -2.16E-02 -6.93E-02 7.51E-02
33 singlet -70.776656 5.64 45519 219.691 5.50E-02 1.23E-01 -5.25E-01 3.27E-01 6.30E-01
34 singlet -70.776199 5.66 45619 219.208 6.21E-02 -8.54E-02 5.95E-01 -2.94E-01 6.69E-01
35 singlet -70.775573 5.67 45757 218.550 7.69E-03 9.81E-02 1.93E-01 -9.00E-02 2.35E-01
36 singlet -70.775202 5.68 45838 218.163 3.00E-03 -2.35E-02 -9.33E-02 -1.10E-01 1.46E-01
37 singlet -70.774191 5.71 46060 217.111 1.31E-02 -6.88E-02 1.75E-01 2.41E-01 3.06E-01
38 singlet -70.773430 5.73 46227 216.327 1.97E-02 5.08E-02 1.68E-01 3.30E-01 3.74E-01
39 singlet -70.773111 5.74 46297 216.000 6.01E-02 -2.81E-01 -5.59E-01 -1.89E-01 6.54E-01
40 singlet -70.772668 5.75 46394 215.547 9.03E-03 2.42E-01 -5.98E-03 7.11E-02 2.53E-01
41 singlet -70.772042 5.77 46531 214.911 4.81E-04 3.66E-02 1.54E-02 -4.27E-02 5.83E-02
42 singlet -70.770728 5.80 46820 213.587 1.29E-03 -6.34E-02 4.28E-02 -5.67E-02 9.52E-02
43 singlet -70.770207 5.82 46934 213.066 4.74E-03 -1.63E-01 2.86E-02 -7.53E-02 1.82E-01
44 singlet -70.769905 5.83 47000 212.766 4.63E-02 3.79E-01 3.83E-01 1.83E-01 5.69E-01
45 singlet -70.769007 5.85 47197 211.878 2.69E-02 -3.32E-01 -2.78E-01 -8.80E-04 4.33E-01
46 singlet -70.768151 5.87 47385 211.038 3.45E-03 -1.43E-01 5.19E-02 2.77E-02 1.54E-01
47 singlet -70.766206 5.93 47812 209.153 3.03E-02 -8.38E-03 4.03E-01 -2.14E-01 4.57E-01
48 singlet -70.765752 5.94 47912 208.719 8.04E-02 -2.61E-01 6.27E-01 -3.00E-01 7.43E-01
49 singlet -70.765351 5.95 48000 208.336 5.07E-02 2.24E-01 -4.59E-01 2.94E-01 5.89E-01
50 singlet -70.764812 5.97 48118 207.824 5.67E-02 -3.98E-01 2.26E-01 -4.22E-01 6.23E-01
51 singlet -70.764775 5.97 48126 207.788 1.09E-01 2.80E-01 8.11E-01 9.99E-02 8.63E-01
52 singlet -70.764259 5.98 48240 207.301 1.81E-02 -2.40E-01 -1.91E-01 -1.71E-01 3.51E-01
53 singlet -70.763540 6.00 48397 206.625 7.07E-02 -3.03E-01 -5.19E-01 -3.45E-01 6.93E-01
54 singlet -70.761802 6.05 48779 205.009 7.28E-04 4.18E-02 -4.08E-02 -3.87E-02 7.00E-02
55 singlet -70.761283 6.06 48893 204.532 5.08E-02 6.85E-02 5.65E-01 -1.34E-01 5.85E-01
56 singlet -70.761233 6.06 48904 204.486 2.08E-02 2.24E-01 -1.15E-01 2.76E-01 3.74E-01
57 singlet -70.761032 6.07 48948 204.302 1.57E-02 2.22E-01 1.47E-01 1.87E-01 3.25E-01
58 singlet -70.759567 6.11 49269 202.968 4.12E-04 -4.15E-02 -3.21E-02 -1.20E-04 5.25E-02
59 singlet -70.759198 6.12 49350 202.635 5.07E-02 -1.14E-01 -4.18E-01 -3.88E-01 5.82E-01
60 singlet -70.757470 6.17 49730 201.089 8.79E-03 -2.00E-01 3.28E-02 1.30E-01 2.41E-01
61 singlet -70.757378 6.17 49750 201.008 6.63E-03 -4.09E-02 2.04E-01 -2.24E-02 2.09E-01
62 singlet -70.756759 6.18 49886 200.460 1.18E-03 3.80E-02 -3.98E-02 -6.90E-02 8.83E-02
63 singlet -70.756379 6.20 49969 200.126 3.45E-03 -9.70E-02 -6.09E-02 9.81E-02 1.50E-01
64 singlet -70.755998 6.21 50053 199.792 1.10E-02 -4.35E-02 4.90E-02 2.60E-01 2.68E-01
65 singlet -70.755185 6.23 50231 199.082 4.40E-03 7.23E-02 -1.13E-01 -1.03E-01 1.69E-01
66 singlet -70.755017 6.23 50268 198.936 1.06E-02 1.96E-01 4.75E-02 -1.70E-01 2.64E-01
67 singlet -70.754914 6.24 50291 198.846 7.29E-03 -6.01E-02 2.09E-02 2.09E-01 2.18E-01
68 singlet -70.754656 6.24 50347 198.623 2.29E-02 1.72E-01 -2.60E-01 -2.29E-01 3.87E-01
69 singlet -70.754250 6.25 50436 198.272 1.32E-02 8.52E-03 2.79E-01 -9.01E-02 2.94E-01
70 singlet -70.752949 6.29 50722 197.156 7.30E-03 -1.96E-01 -1.26E-02 -9.27E-02 2.17E-01
71 singlet -70.752496 6.30 50821 196.770 5.36E-03 1.73E-01 3.44E-02 -5.79E-02 1.86E-01
72 singlet -70.751703 6.32 50995 196.099 3.03E-02 -6.91E-02 2.32E-01 3.70E-01 4.42E-01
73 singlet -70.751142 6.34 51118 195.626 1.26E-03 -7.16E-02 -9.45E-03 -5.41E-02 9.03E-02
74 singlet -70.750781 6.35 51198 195.323 8.53E-03 -1.97E-01 1.26E-01 7.28E-03 2.34E-01
75 singlet -70.750232 6.36 51318 194.864 9.11E-03 -1.28E-01 -9.02E-02 -1.83E-01 2.41E-01
76 singlet -70.750195 6.36 51326 194.834 3.96E-03 1.10E-01 -1.14E-01 -1.54E-03 1.59E-01
77 singlet -70.750012 6.37 51366 194.682 2.41E-03 2.61E-02 -2.81E-02 -1.18E-01 1.24E-01
78 singlet -70.749497 6.38 51479 194.255 2.30E-03 -5.88E-02 9.75E-02 -4.20E-02 1.21E-01
79 singlet -70.749327 6.39 51517 194.114 3.51E-03 -3.10E-03 -1.37E-01 5.87E-02 1.49E-01
80 singlet -70.748722 6.40 51650 193.615 4.05E-03 2.43E-02 5.67E-02 1.48E-01 1.60E-01
81 singlet -70.748390 6.41 51722 193.342 1.30E-02 -1.92E-02 2.49E-01 1.41E-01 2.87E-01
82 singlet -70.747969 6.42 51815 192.997 3.90E-02 1.06E-01 -4.24E-01 -2.37E-01 4.97E-01
83 singlet -70.747797 6.43 51853 192.857 1.92E-03 -1.43E-02 -7.31E-02 -8.16E-02 1.10E-01
84 singlet -70.746657 6.46 52103 191.930 5.99E-02 1.01E-01 -5.64E-01 -2.21E-01 6.15E-01
85 singlet -70.745896 6.48 52270 191.317 2.15E-03 -1.72E-02 1.10E-01 3.33E-02 1.16E-01
86 singlet -70.745831 6.48 52284 191.265 3.06E-03 -7.07E-02 1.18E-01 -1.81E-02 1.38E-01
87 singlet -70.745511 6.49 52354 191.008 1.27E-02 -5.72E-02 2.37E-01 1.44E-01 2.83E-01
88 singlet -70.744990 6.51 52469 190.592 1.24E-02 -6.26E-02 2.40E-01 1.27E-01 2.79E-01
89 singlet -70.744187 6.53 52645 189.954 4.56E-02 -5.65E-02 4.34E-01 3.05E-01 5.34E-01
90 singlet -70.743591 6.54 52776 189.483 3.82E-02 -1.33E-01 -4.29E-01 -1.90E-01 4.88E-01
91 singlet -70.742576 6.57 52998 188.687 7.42E-02 5.59E-02 -1.87E-01 -6.50E-01 6.79E-01
92 singlet -70.741415 6.60 53253 187.784 5.72E-02 -3.49E-01 4.50E-01 1.70E-01 5.95E-01
93 singlet -70.740633 6.62 53425 187.181 2.24E-02 -7.61E-02 2.78E-01 2.35E-01 3.72E-01
94 singlet -70.740331 6.63 53491 186.948 9.94E-03 1.02E-01 1.95E-01 1.10E-01 2.47E-01
95 singlet -70.739887 6.64 53589 186.609 1.10E-02 8.55E-02 2.22E-01 1.05E-01 2.60E-01
96 singlet -70.739326 6.66 53712 186.181 4.26E-01 -1.24E-01 -1.46 6.76E-01 1.61
97 singlet -70.739127 6.66 53755 186.030 2.17E-01 9.45E-02 -1.11 -2.81E-01 1.15
98 singlet -70.738645 6.68 53861 185.664 9.74E-03 1.37E-02 -1.19E-01 -2.12E-01 2.44E-01
99 singlet -70.738588 6.68 53874 185.621 2.03E-02 -2.54E-01 2.22E-01 1.00E-01 3.52E-01
100 singlet -70.737855 6.70 54035 185.069 1.29E-02 -1.89E-01 1.11E-01 1.74E-01 2.80E-01
101 singlet -70.737762 6.70 54055 184.998 8.40E-03 5.93E-02 1.21E-01 -1.81E-01 2.26E-01
102 singlet -70.737426 6.71 54129 184.747 1.46E-02 2.62E-01 7.56E-02 1.20E-01 2.98E-01
103 singlet -70.737271 6.72 54163 184.631 4.24E-02 1.67E-01 -4.55E-01 -1.51E-01 5.08E-01
104 singlet -70.736825 6.73 54261 184.298 5.09E-02 -7.30E-02 -5.49E-01 -4.48E-02 5.56E-01
105 singlet -70.736565 6.73 54318 184.104 1.02E-01 3.21E-01 -7.07E-01 1.32E-01 7.88E-01
106 singlet -70.736284 6.74 54379 183.895 9.81E-03 7.99E-02 -2.02E-01 -1.10E-01 2.43E-01
107 singlet -70.735693 6.76 54509 183.457 1.10E-01 7.63E-01 2.87E-01 8.92E-03 8.16E-01
108 singlet -70.735270 6.77 54602 183.146 1.72E-02 2.71E-01 -4.36E-02 -1.68E-01 3.22E-01
109 singlet -70.734939 6.78 54675 182.902 4.31E-02 2.75E-01 3.73E-01 -2.11E-01 5.10E-01
110 singlet -70.734281 6.80 54819 182.420 3.47E-02 9.42E-02 -2.10E-01 3.94E-01 4.56E-01
111 singlet -70.734020 6.80 54876 182.230 1.20E-02 5.19E-02 7.35E-02 -2.53E-01 2.69E-01
112 singlet -70.733502 6.82 54990 181.853 4.89E-03 -9.63E-02 -1.18E-01 7.76E-02 1.71E-01
113 singlet -70.733016 6.83 55097 181.501 2.31E-02 2.10E-01 -2.49E-01 1.78E-01 3.71E-01
114 singlet -70.732838 6.84 55136 181.373 4.34E-02 3.01E-01 -4.08E-01 4.04E-02 5.09E-01
115 singlet -70.732703 6.84 55165 181.275 3.26E-03 -6.34E-02 9.40E-02 8.14E-02 1.39E-01
116 singlet -70.732484 6.85 55213 181.117 2.78E-02 -3.21E-01 2.44E-01 -5.54E-02 4.07E-01
117 singlet -70.732431 6.85 55225 181.079 8.60E-03 1.24E-01 -5.83E-03 1.88E-01 2.26E-01
118 singlet -70.732172 6.85 55282 180.893 1.77E-02 1.17E-01 -2.88E-01 9.13E-02 3.24E-01
119 singlet -70.732120 6.86 55293 180.856 1.61E-02 -3.86E-02 2.40E-01 -1.90E-01 3.09E-01
120 singlet -70.732020 6.86 55315 180.784 1.11E-02 -3.27E-02 -2.51E-01 4.69E-02 2.57E-01
121 singlet -70.731691 6.87 55387 180.549 5.02E-03 7.48E-02 2.82E-02 -1.53E-01 1.72E-01
122 singlet -70.731476 6.87 55435 180.395 2.94E-02 -1.50E-01 2.43E-01 -3.04E-01 4.17E-01
123 singlet -70.731412 6.87 55449 180.349 2.67E-02 6.98E-02 -2.88E-01 2.66E-01 3.98E-01
124 singlet -70.731384 6.88 55455 180.329 3.71E-03 1.42E-01 1.15E-02 -3.85E-02 1.48E-01
125 singlet -70.731197 6.88 55496 180.196 2.36E-02 -2.10E-01 3.09E-01 2.05E-02 3.74E-01
126 singlet -70.730796 6.89 55584 179.911 1.54E-02 5.18E-02 2.43E-01 -1.71E-01 3.02E-01
127 singlet -70.730077 6.91 55742 179.401 1.36E-01 3.52E-01 -5.53E-01 6.10E-01 8.96E-01
128 singlet -70.729805 6.92 55801 179.209 1.99E-02 1.80E-01 -2.90E-01 2.92E-02 3.42E-01
129 singlet -70.729541 6.93 55859 179.023 1.91E-02 5.10E-02 1.95E-01 -2.68E-01 3.36E-01
130 singlet -70.729471 6.93 55875 178.974 1.29E-01 -3.54E-01 6.56E-01 -4.51E-01 8.72E-01
131 singlet -70.729190 6.94 55936 178.776 1.13E-02 1.34E-01 2.03E-01 -8.72E-02 2.58E-01
132 singlet -70.728861 6.94 56009 178.546 2.85E-02 4.17E-02 -3.06E-01 2.68E-01 4.09E-01
133 singlet -70.728597 6.95 56066 178.362 2.87E-02 -1.40E-01 3.72E-01 -1.00E-01 4.10E-01
134 singlet -70.728341 6.96 56123 178.183 2.50E-03 4.55E-02 1.07E-01 -3.09E-02 1.21E-01
135 singlet -70.728251 6.96 56142 178.120 4.88E-03 -1.04E-01 3.04E-03 -1.33E-01 1.69E-01
136 singlet -70.728157 6.96 56163 178.055 1.99E-02 -1.93E-02 3.26E-01 -9.92E-02 3.41E-01
137 singlet -70.727312 6.99 56349 177.469 1.99E-01 -2.07E-01 1.00 -3.35E-01 1.07
138 singlet -70.726708 7.00 56481 177.052 2.58E-02 -9.60E-02 3.54E-01 -1.25E-01 3.88E-01
139 singlet -70.726530 7.01 56520 176.930 1.42E-02 -7.30E-02 -9.17E-02 2.63E-01 2.88E-01
140 singlet -70.725977 7.02 56642 176.551 1.11E-02 1.29E-01 4.81E-02 -2.14E-01 2.55E-01
141 singlet -70.725672 7.03 56708 176.342 2.07E-02 -1.29E-01 -1.77E-01 2.68E-01 3.47E-01
142 singlet -70.724617 7.06 56940 175.625 1.58E-02 -7.06E-02 2.51E-01 -1.51E-01 3.02E-01
143 singlet -70.723825 7.08 57114 175.091 3.82E-04 -4.28E-02 1.90E-02 1.63E-03 4.70E-02
144 singlet -70.723298 7.10 57229 174.737 6.73E-03 -8.71E-02 1.52E-01 8.92E-02 1.96E-01
145 singlet -70.722208 7.13 57469 174.009 1.14E-02 -7.02E-02 -2.45E-01 1.14E-02 2.55E-01
146 singlet -70.722039 7.13 57506 173.897 1.33E-04 -2.60E-03 -6.42E-03 2.67E-02 2.75E-02
147 singlet -70.721889 7.13 57539 173.798 4.36E-02 -3.85E-01 -3.17E-01 9.66E-03 4.99E-01
148 singlet -70.721564 7.14 57610 173.583 1.13E-02 1.94E-01 -1.24E-01 1.06E-01 2.54E-01
149 singlet -70.720809 7.16 57776 173.085 2.56E-02 1.15E-01 -1.60E-01 -3.27E-01 3.82E-01
150 singlet -70.720146 7.18 57921 172.650 4.32E-03 1.44E-02 -1.55E-01 -1.15E-02 1.56E-01
151 singlet -70.720034 7.18 57946 172.577 5.66E-02 -5.66E-01 -1.36E-02 -2.03E-02 5.67E-01
152 singlet -70.719836 7.19 57989 172.447 2.73E-02 3.48E-01 1.74E-01 5.62E-02 3.94E-01
153 singlet -70.719750 7.19 58008 172.392 6.32E-03 -8.28E-02 1.63E-01 -4.76E-02 1.89E-01
154 singlet -70.718765 7.22 58224 171.751 6.09E-04 5.81E-02 -8.22E-03 -2.59E-04 5.86E-02
155 singlet -70.718656 7.22 58248 171.680 7.90E-04 1.44E-02 -4.12E-02 -5.05E-02 6.68E-02
156 singlet -70.718545 7.22 58273 171.609 3.35E-02 3.03E-01 -3.53E-02 3.10E-01 4.35E-01
157 singlet -70.718339 7.23 58318 171.476 1.90E-02 -2.48E-01 -1.59E-01 1.43E-01 3.28E-01
158 singlet -70.718159 7.24 58357 171.360 2.53E-02 -3.77E-01 2.45E-02 6.10E-03 3.78E-01
159 singlet -70.716862 7.27 58642 170.528 4.89E-03 -7.17E-02 -1.20E-01 8.80E-02 1.65E-01
160 singlet -70.716829 7.27 58649 170.507 6.61E-02 4.92E-01 6.02E-02 3.53E-01 6.09E-01
161 singlet -70.716619 7.28 58695 170.373 1.95E-02 -1.76E-01 1.60E-01 -2.29E-01 3.30E-01
162 singlet -70.716359 7.28 58752 170.208 1.04E-02 4.66E-03 1.59E-01 1.82E-01 2.42E-01
163 singlet -70.716133 7.29 58802 170.064 7.13E-03 1.97E-01 -1.77E-03 -3.37E-02 1.99E-01
164 singlet -70.715877 7.30 58858 169.902 7.09E-03 -1.14E-01 -9.32E-02 1.33E-01 1.99E-01
165 singlet -70.715729 7.30 58891 169.808 6.57E-04 5.38E-02 -1.43E-02 2.39E-02 6.06E-02
166 singlet -70.715411 7.31 58961 169.607 1.54E-03 5.82E-02 2.19E-02 6.89E-02 9.28E-02
167 singlet -70.715123 7.32 59024 169.426 9.06E-03 -1.23E-01 -7.38E-02 1.72E-01 2.24E-01
168 singlet -70.715041 7.32 59042 169.374 4.05E-03 5.32E-03 -1.27E-01 -7.99E-02 1.50E-01
169 singlet -70.714715 7.33 59113 169.169 1.73E-02 2.38E-01 -6.02E-02 1.91E-01 3.11E-01
170 singlet -70.714459 7.34 59169 169.008 5.69E-03 -1.53E-01 -4.10E-02 8.06E-02 1.78E-01
171 singlet -70.714343 7.34 59195 168.936 9.01E-03 -6.18E-02 -1.62E-01 -1.41E-01 2.23E-01
172 singlet -70.714023 7.35 59265 168.735 1.00E-02 1.64E-01 -1.41E-01 9.28E-02 2.35E-01
173 singlet -70.713626 7.36 59352 168.487 2.60E-02 3.07E-01 2.16E-01 -5.16E-02 3.80E-01
174 singlet -70.713459 7.36 59389 168.384 1.03E-02 -9.31E-02 1.37E-01 1.72E-01 2.39E-01
175 singlet -70.713383 7.37 59406 168.336 2.51E-02 -3.12E-01 1.58E-01 1.28E-01 3.73E-01
176 singlet -70.712632 7.39 59570 167.870 2.88E-03 -8.93E-02 -3.15E-02 -8.36E-02 1.26E-01
177 singlet -70.712592 7.39 59579 167.846 1.30E-03 -7.85E-02 -1.28E-03 -3.24E-02 8.50E-02
178 singlet -70.712425 7.39 59616 167.742 1.73E-03 -4.94E-02 -2.78E-02 7.95E-02 9.77E-02
179 singlet -70.712175 7.40 59671 167.588 7.12E-03 1.70E-01 -9.33E-02 3.89E-02 1.98E-01
180 singlet -70.711330 7.42 59856 167.069 9.29E-03 6.72E-02 -2.12E-01 3.59E-02 2.26E-01
181 singlet -70.710927 7.43 59945 166.822 3.33E-03 -1.30E-01 1.53E-02 -3.42E-02 1.35E-01
182 singlet -70.710608 7.44 60015 166.628 7.59E-03 -1.56E-01 -7.61E-02 -1.06E-01 2.04E-01
183 singlet -70.709898 7.46 60170 166.197 2.30E-03 9.01E-02 3.40E-02 5.78E-02 1.12E-01
184 singlet -70.709806 7.46 60191 166.141 3.56E-03 8.95E-02 8.95E-02 5.86E-02 1.39E-01
185 singlet -70.709571 7.47 60242 165.998 1.44E-03 -8.28E-02 2.96E-02 -1.11E-02 8.87E-02
186 singlet -70.709377 7.47 60285 165.881 1.33E-03 -5.15E-02 -7.30E-03 6.77E-02 8.54E-02
187 singlet -70.708820 7.49 60407 165.546 7.90E-03 -2.00E-01 -3.72E-02 -3.92E-02 2.07E-01
188 singlet -70.708374 7.50 60505 165.277 4.21E-03 -2.02E-02 -1.10E-01 -1.01E-01 1.51E-01
189 singlet -70.708101 7.51 60565 165.114 1.70E-02 -2.36E-01 -1.63E-01 -9.82E-02 3.04E-01
190 singlet -70.707968 7.51 60594 165.034 7.20E-03 -1.86E-01 -6.41E-02 1.59E-02 1.97E-01
191 singlet -70.707513 7.52 60694 164.763 6.32E-03 1.41E-01 -1.00E-01 6.40E-02 1.85E-01
192 singlet -70.707274 7.53 60746 164.621 5.55E-02 4.92E-01 2.39E-01 3.18E-02 5.48E-01
193 singlet -70.707152 7.53 60773 164.548 2.06E-05 9.56E-03 -2.07E-03 4.02E-03 1.04E-02
194 singlet -70.706975 7.54 60812 164.443 1.17E-02 -3.33E-02 2.46E-01 -4.00E-02 2.52E-01
195 singlet -70.706911 7.54 60826 164.405 4.90E-02 3.93E-01 3.29E-01 4.83E-02 5.15E-01
196 singlet -70.706568 7.55 60901 164.202 1.41E-03 4.39E-02 7.52E-02 -8.30E-03 8.75E-02
197 singlet -70.706332 7.56 60953 164.062 2.26E-03 9.20E-04 9.10E-02 6.27E-02 1.10E-01
198 singlet -70.706217 7.56 60978 163.995 6.79E-02 -5.83E-01 9.78E-02 1.29E-01 6.05E-01
199 singlet -70.705275 7.59 61185 163.441 3.16E-02 -3.11E-01 -1.60E-01 -2.18E-01 4.12E-01
200 singlet -70.705164 7.59 61209 163.375 3.36E-03 -1.12E-01 -7.21E-02 -1.24E-02 1.34E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.12Osc. strength : 1.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.7112 104a -1.1457 15.8
99a -6.7112 105a -0.9488 7.87
99a -6.7112 106a -0.8914 25.43
99a -6.7112 107a -0.7413 1.85
100a -6.6916 104a -1.1457 29.22
100a -6.6916 105a -0.9488 9.45
100a -6.6916 106a -0.8914 5.16
102a -6.2812 104a -1.1457 2.1

2 singlet∆E (eV): 4.12Osc. strength : 9.37E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.7112 104a -1.1457 28.41
99a -6.7112 105a -0.9488 4.79
99a -6.7112 106a -0.8914 9.32
100a -6.6916 104a -1.1457 16.48
100a -6.6916 105a -0.9488 1.22
100a -6.6916 106a -0.8914 33.53
100a -6.6916 107a -0.7413 2.09
101a -6.6222 104a -1.1457 1.08

3 singlet∆E (eV): 4.24Osc. strength : 3.62E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.1653 104a -1.1457 1.1
103a -6.1267 104a -1.1457 96.13

4 singlet∆E (eV): 4.43Osc. strength : 1.05E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.1653 105a -0.9488 1.1
103a -6.1267 105a -0.9488 94.39
103a -6.1267 106a -0.8914 2.04

5 singlet∆E (eV): 4.49Osc. strength : 2.47E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.2812 104a -1.1457 76.87
103a -6.1267 107a -0.7413 15.25

6 singlet∆E (eV): 4.51Osc. strength : 1.24E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.2812 104a -1.1457 14.98
103a -6.1267 105a -0.9488 1.21
103a -6.1267 106a -0.8914 22.85
103a -6.1267 107a -0.7413 55.5

7 singlet∆E (eV): 4.60Osc. strength : 1.45E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.2812 104a -1.1457 1.2
102a -6.2812 105a -0.9488 9.45
103a -6.1267 105a -0.9488 1.17
103a -6.1267 106a -0.8914 61.73
103a -6.1267 107a -0.7413 22.84

8 singlet∆E (eV): 4.69Osc. strength : 3.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.2812 106a -0.8914 42.81
102a -6.2812 107a -0.7413 53.03

9 singlet∆E (eV): 4.74Osc. strength : 1.80E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3386 105a -0.9488 1.23
101a -6.6222 104a -1.1457 28.24
102a -6.2812 105a -0.9488 47.57
102a -6.2812 106a -0.8914 3.15
102a -6.2812 107a -0.7413 3.63
102a -6.2812 109a -0.2218 3.81
103a -6.1267 106a -0.8914 5.77

10 singlet∆E (eV): 4.79Osc. strength : 7.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.6222 104a -1.1457 3.34
102a -6.2812 105a -0.9488 2.42
102a -6.2812 106a -0.8914 48.69
102a -6.2812 107a -0.7413 35.9
102a -6.2812 108a -0.4433 1.65
102a -6.2812 109a -0.2218 1.42

11 singlet∆E (eV): 4.86Osc. strength : 1.28E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5477 104a -1.1457 1.38
93a -8.3690 106a -0.8914 1.66
96a -7.4107 107a -0.7413 3
98a -7.1653 108a -0.4433 1.11
101a -6.6222 107a -0.7413 7.78
103a -6.1267 108a -0.4433 79.4

12 singlet∆E (eV): 4.87Osc. strength : 5.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3386 104a -1.1457 6.87
97a -7.3386 105a -0.9488 12.87
101a -6.6222 104a -1.1457 30.05
101a -6.6222 105a -0.9488 3.6
101a -6.6222 109a -0.2218 2
102a -6.2812 105a -0.9488 1.84
102a -6.2812 108a -0.4433 1.5
102a -6.2812 109a -0.2218 34.78

13 singlet∆E (eV): 4.99Osc. strength : 2.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.1653 108a -0.4433 1.97
99a -6.7112 107a -0.7413 1.84
100a -6.6916 107a -0.7413 1.19
100a -6.6916 108a -0.4433 1.19
101a -6.6222 106a -0.8914 25.17
101a -6.6222 107a -0.7413 43.79
102a -6.2812 108a -0.4433 13.05
103a -6.1267 108a -0.4433 6.14

14 singlet∆E (eV): 5.00Osc. strength : 1.03E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4107 105a -0.9488 2.46
101a -6.6222 104a -1.1457 5.92
101a -6.6222 105a -0.9488 85.05
102a -6.2812 105a -0.9488 1.46

15 singlet∆E (eV): 5.02Osc. strength : 3.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.1653 107a -0.7413 1.29
99a -6.7112 107a -0.7413 6.31
100a -6.6916 108a -0.4433 1.43
101a -6.6222 104a -1.1457 1.14
101a -6.6222 106a -0.8914 10.7
101a -6.6222 107a -0.7413 5.64
101a -6.6222 108a -0.4433 1.9
102a -6.2812 105a -0.9488 1.1
102a -6.2812 107a -0.7413 2.37
102a -6.2812 108a -0.4433 61.88

16 singlet∆E (eV): 5.06Osc. strength : 1.99E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3386 104a -1.1457 5.06
97a -7.3386 105a -0.9488 8.18
99a -6.7112 107a -0.7413 4.56
99a -6.7112 108a -0.4433 1.36
100a -6.6916 104a -1.1457 1.6
100a -6.6916 105a -0.9488 1.33
100a -6.6916 107a -0.7413 4.06
101a -6.6222 104a -1.1457 18.89
101a -6.6222 105a -0.9488 4.1
101a -6.6222 106a -0.8914 2.44

17 singlet∆E (eV): 5.08Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.7112 107a -0.7413 1.75
99a -6.7112 108a -0.4433 17.07
100a -6.6916 106a -0.8914 5.14
100a -6.6916 107a -0.7413 60.63
101a -6.6222 104a -1.1457 2.23
101a -6.6222 108a -0.4433 1.55
102a -6.2812 105a -0.9488 2.83
102a -6.2812 108a -0.4433 1.85
102a -6.2812 109a -0.2218 1.34

18 singlet∆E (eV): 5.09Osc. strength : 1.87E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.7112 106a -0.8914 1.29
99a -6.7112 107a -0.7413 1.73
100a -6.6916 108a -0.4433 1.71
101a -6.6222 106a -0.8914 46.68
101a -6.6222 107a -0.7413 31.39
102a -6.2812 106a -0.8914 1.07
102a -6.2812 108a -0.4433 2.85
103a -6.1267 108a -0.4433 2.68

19 singlet∆E (eV): 5.11Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.7112 106a -0.8914 3.28
99a -6.7112 107a -0.7413 51.82
100a -6.6916 107a -0.7413 3.19
100a -6.6916 108a -0.4433 19.42
101a -6.6222 106a -0.8914 4.92
101a -6.6222 107a -0.7413 2.35
102a -6.2812 108a -0.4433 8.85

20 singlet∆E (eV): 5.19Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.7112 104a -1.1457 1.2
99a -6.7112 105a -0.9488 1.04
100a -6.6916 104a -1.1457 1.64
100a -6.6916 105a -0.9488 1.58
101a -6.6222 111a 0.0908 3.9
102a -6.2812 111a 0.0908 1.14
103a -6.1267 110a -0.1250 81.96
103a -6.1267 112a 0.1997 1.69

21 singlet∆E (eV): 5.20Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.7112 104a -1.1457 15.13
99a -6.7112 105a -0.9488 13.08
99a -6.7112 106a -0.8914 11.39
100a -6.6916 104a -1.1457 27.48
100a -6.6916 105a -0.9488 21.88
100a -6.6916 106a -0.8914 1.64
103a -6.1267 110a -0.1250 5.52

22 singlet∆E (eV): 5.22Osc. strength : 1.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.7112 104a -1.1457 33.65
99a -6.7112 105a -0.9488 11.09
99a -6.7112 106a -0.8914 6.3
100a -6.6916 104a -1.1457 17.47
100a -6.6916 105a -0.9488 4.35
100a -6.6916 106a -0.8914 23.52
100a -6.6916 107a -0.7413 1.28

23 singlet∆E (eV): 5.27Osc. strength : 7.20E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.1653 106a -0.8914 1.1
98a -7.1653 107a -0.7413 10.2
99a -6.7112 108a -0.4433 1.28
101a -6.6222 108a -0.4433 76.76
102a -6.2812 108a -0.4433 4.11
103a -6.1267 107a -0.7413 1.15

24 singlet∆E (eV): 5.32Osc. strength : 2.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.7112 105a -0.9488 21.01
99a -6.7112 106a -0.8914 16.05
100a -6.6916 104a -1.1457 2.49
100a -6.6916 105a -0.9488 52.44
100a -6.6916 106a -0.8914 4.58

25 singlet∆E (eV): 5.33Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.1653 104a -1.1457 1.32
99a -6.7112 104a -1.1457 2.46
99a -6.7112 105a -0.9488 37.54
99a -6.7112 106a -0.8914 22.26
99a -6.7112 107a -0.7413 1.45
100a -6.6916 104a -1.1457 1.65
100a -6.6916 105a -0.9488 5.64
100a -6.6916 106a -0.8914 23.23
100a -6.6916 107a -0.7413 1.45

26 singlet∆E (eV): 5.36Osc. strength : 3.19E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4107 106a -0.8914 6.21
98a -7.1653 104a -1.1457 81.19
98a -7.1653 105a -0.9488 2.53

27 singlet∆E (eV): 5.37Osc. strength : 3.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.6222 110a -0.1250 3.72
102a -6.2812 110a -0.1250 6.08
103a -6.1267 109a -0.2218 71.7
103a -6.1267 111a 0.0908 15.48

28 singlet∆E (eV): 5.38Osc. strength : 2.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.6222 110a -0.1250 9.79
102a -6.2812 110a -0.1250 18.77
103a -6.1267 109a -0.2218 26.32
103a -6.1267 111a 0.0908 39.44

29 singlet∆E (eV): 5.49Osc. strength : 5.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4107 104a -1.1457 5.55
98a -7.1653 106a -0.8914 3.72
101a -6.6222 110a -0.1250 5.46
102a -6.2812 110a -0.1250 49.02
102a -6.2812 112a 0.1997 11.86
102a -6.2812 115a 0.6428 1.6
103a -6.1267 111a 0.0908 16.02

30 singlet∆E (eV): 5.51Osc. strength : 6.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4107 104a -1.1457 46.41
96a -7.4107 105a -0.9488 1.74
98a -7.1653 105a -0.9488 2.05
98a -7.1653 106a -0.8914 30.64
101a -6.6222 110a -0.1250 1.12
102a -6.2812 110a -0.1250 5.87
102a -6.2812 112a 0.1997 2.55

31 singlet∆E (eV): 5.62Osc. strength : 3.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4107 104a -1.1457 1.32
96a -7.4107 105a -0.9488 1.33
96a -7.4107 106a -0.8914 2.14
98a -7.1653 104a -1.1457 5.74
98a -7.1653 105a -0.9488 82.63
98a -7.1653 106a -0.8914 1.27
103a -6.1267 105a -0.9488 1.05

32 singlet∆E (eV): 5.64Osc. strength : 7.80E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.7112 107a -0.7413 16.16
99a -6.7112 108a -0.4433 8.69
99a -6.7112 111a 0.0908 5.01
100a -6.6916 107a -0.7413 7.05
100a -6.6916 108a -0.4433 48.54
100a -6.6916 110a -0.1250 7.79

33 singlet∆E (eV): 5.64Osc. strength : 5.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.7112 108a -0.4433 7.6
99a -6.7112 110a -0.1250 24.63
99a -6.7112 111a 0.0908 14.51
99a -6.7112 112a 0.1997 1.14
99a -6.7112 113a 0.3605 1.2
100a -6.6916 107a -0.7413 3.03
100a -6.6916 108a -0.4433 1.9
100a -6.6916 110a -0.1250 18.92
100a -6.6916 111a 0.0908 10.3
102a -6.2812 111a 0.0908 3.13

34 singlet∆E (eV): 5.66Osc. strength : 6.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.7112 107a -0.7413 2.2
99a -6.7112 110a -0.1250 19.95
99a -6.7112 111a 0.0908 10.94
99a -6.7112 112a 0.1997 1.11
99a -6.7112 114a 0.5591 1.45
100a -6.6916 108a -0.4433 6.4
100a -6.6916 110a -0.1250 22.5
100a -6.6916 111a 0.0908 22.52
100a -6.6916 112a 0.1997 1.18
100a -6.6916 114a 0.5591 2.4

35 singlet∆E (eV): 5.67Osc. strength : 7.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4107 104a -1.1457 2.47
98a -7.1653 106a -0.8914 2.35
98a -7.1653 107a -0.7413 2.24
99a -6.7112 107a -0.7413 6.25
99a -6.7112 108a -0.4433 54.08
99a -6.7112 110a -0.1250 2.35
100a -6.6916 107a -0.7413 11.62
100a -6.6916 108a -0.4433 13.06
100a -6.6916 111a 0.0908 1.47
101a -6.6222 108a -0.4433 1.11

36 singlet∆E (eV): 5.68Osc. strength : 3.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4107 104a -1.1457 25.87
98a -7.1653 106a -0.8914 38.26
98a -7.1653 107a -0.7413 16.12
99a -6.7112 108a -0.4433 5.99
100a -6.6916 107a -0.7413 1.01
100a -6.6916 110a -0.1250 1.04
101a -6.6222 104a -1.1457 1.28
101a -6.6222 108a -0.4433 3.49

37 singlet∆E (eV): 5.71Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4107 104a -1.1457 10.93
96a -7.4107 105a -0.9488 12.25
96a -7.4107 108a -0.4433 2.26
98a -7.1653 106a -0.8914 8.22
98a -7.1653 107a -0.7413 51.02
101a -6.6222 108a -0.4433 4.25
103a -6.1267 113a 0.3605 1.54

38 singlet∆E (eV): 5.73Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3386 104a -1.1457 7.26
98a -7.1653 107a -0.7413 1.82
98a -7.1653 110a -0.1250 1.53
101a -6.6222 109a -0.2218 1.62
101a -6.6222 110a -0.1250 1.71
101a -6.6222 111a 0.0908 2.64
102a -6.2812 109a -0.2218 2.37
102a -6.2812 111a 0.0908 16.11
102a -6.2812 112a 0.1997 1.85
103a -6.1267 112a 0.1997 9.25

39 singlet∆E (eV): 5.74Osc. strength : 6.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3386 104a -1.1457 58.68
97a -7.3386 105a -0.9488 1.94
101a -6.6222 109a -0.2218 3.08
102a -6.2812 109a -0.2218 11.87
102a -6.2812 111a 0.0908 12.87
103a -6.1267 113a 0.3605 1.99

40 singlet∆E (eV): 5.75Osc. strength : 9.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3386 104a -1.1457 7.75
98a -7.1653 110a -0.1250 1.47
101a -6.6222 111a 0.0908 1.53
101a -6.6222 114a 0.5591 1.18
102a -6.2812 110a -0.1250 1.18
102a -6.2812 111a 0.0908 30.41
102a -6.2812 112a 0.1997 1.57
103a -6.1267 110a -0.1250 2.41
103a -6.1267 112a 0.1997 29.59
103a -6.1267 113a 0.3605 9.13

41 singlet∆E (eV): 5.77Osc. strength : 4.81E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.6916 110a -0.1250 1.07
101a -6.6222 110a -0.1250 10.27
102a -6.2812 110a -0.1250 10.76
102a -6.2812 112a 0.1997 52.15
103a -6.1267 111a 0.0908 11.22
103a -6.1267 112a 0.1997 3.97
103a -6.1267 113a 0.3605 3.65

42 singlet∆E (eV): 5.80Osc. strength : 1.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4107 105a -0.9488 6.12
96a -7.4107 106a -0.8914 10.88
98a -7.1653 104a -1.1457 1.72
98a -7.1653 105a -0.9488 1.45
101a -6.6222 111a 0.0908 2.35
102a -6.2812 111a 0.0908 18.03
102a -6.2812 114a 0.5591 3.22
103a -6.1267 112a 0.1997 23.61
103a -6.1267 113a 0.3605 16.97
103a -6.1267 114a 0.5591 1.53

43 singlet∆E (eV): 5.82Osc. strength : 4.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4107 105a -0.9488 58.79
96a -7.4107 106a -0.8914 1.61
97a -7.3386 105a -0.9488 1.51
98a -7.1653 105a -0.9488 1.99
98a -7.1653 106a -0.8914 5.02
98a -7.1653 107a -0.7413 5.35
101a -6.6222 105a -0.9488 2.29
101a -6.6222 109a -0.2218 3.82
102a -6.2812 109a -0.2218 1.13
102a -6.2812 111a 0.0908 1.33

44 singlet∆E (eV): 5.83Osc. strength : 4.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4107 105a -0.9488 4.76
96a -7.4107 106a -0.8914 3.12
97a -7.3386 104a -1.1457 6.93
97a -7.3386 105a -0.9488 26
101a -6.6222 109a -0.2218 38.23
102a -6.2812 109a -0.2218 13.89

45 singlet∆E (eV): 5.85Osc. strength : 2.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4107 105a -0.9488 7.24
96a -7.4107 106a -0.8914 66.95
98a -7.1653 104a -1.1457 2.88
98a -7.1653 105a -0.9488 2.58
98a -7.1653 106a -0.8914 1.77
98a -7.1653 107a -0.7413 1.4
98a -7.1653 108a -0.4433 1.14
101a -6.6222 106a -0.8914 1.31
103a -6.1267 112a 0.1997 3.36
103a -6.1267 113a 0.3605 4.18

46 singlet∆E (eV): 5.87Osc. strength : 3.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.1653 111a 0.0908 1.23
99a -6.7112 110a -0.1250 1.51
101a -6.6222 110a -0.1250 55.65
101a -6.6222 112a 0.1997 2.61
102a -6.2812 110a -0.1250 1.97
102a -6.2812 112a 0.1997 18.35
102a -6.2812 115a 0.6428 1.33
103a -6.1267 111a 0.0908 11.64

47 singlet∆E (eV): 5.93Osc. strength : 3.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2123 107a -0.7413 1.03
96a -7.4107 107a -0.7413 8.94
98a -7.1653 110a -0.1250 7.38
101a -6.6222 111a 0.0908 29.95
102a -6.2812 111a 0.0908 2.28
102a -6.2812 114a 0.5591 4.34
103a -6.1267 112a 0.1997 6.74
103a -6.1267 113a 0.3605 6.33
103a -6.1267 114a 0.5591 6.16
103a -6.1267 116a 0.7055 6.72

48 singlet∆E (eV): 5.94Osc. strength : 8.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6860 107a -0.7413 1.4
91a -8.6860 108a -0.4433 2.12
92a -8.5477 104a -1.1457 3.23
92a -8.5477 107a -0.7413 2.39
92a -8.5477 108a -0.4433 1.04
93a -8.3690 106a -0.8914 2.11
93a -8.3690 107a -0.7413 1.44
94a -8.3191 107a -0.7413 12.02
95a -8.2123 104a -1.1457 2.91
95a -8.2123 107a -0.7413 10.85

49 singlet∆E (eV): 5.95Osc. strength : 5.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6860 107a -0.7413 6.21
92a -8.5477 107a -0.7413 2.51
93a -8.3690 106a -0.8914 2.05
93a -8.3690 108a -0.4433 1.12
94a -8.3191 104a -1.1457 9.24
94a -8.3191 105a -0.9488 1.68
94a -8.3191 107a -0.7413 1.43
94a -8.3191 108a -0.4433 13.22
95a -8.2123 104a -1.1457 4.09
95a -8.2123 105a -0.9488 1.15

50 singlet∆E (eV): 5.97Osc. strength : 5.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6860 104a -1.1457 1.1
91a -8.6860 108a -0.4433 1.33
93a -8.3690 107a -0.7413 1.61
93a -8.3690 108a -0.4433 1.08
94a -8.3191 104a -1.1457 3.15
94a -8.3191 107a -0.7413 24.86
94a -8.3191 108a -0.4433 9.67
95a -8.2123 104a -1.1457 4.08
95a -8.2123 108a -0.4433 3.09
96a -7.4107 107a -0.7413 13.82

51 singlet∆E (eV): 5.97Osc. strength : 1.09E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3191 107a -0.7413 6.87
94a -8.3191 108a -0.4433 2.32
95a -8.2123 109a -0.2218 1.17
96a -7.4107 107a -0.7413 8.42
97a -7.3386 105a -0.9488 15.4
97a -7.3386 106a -0.8914 17.06
97a -7.3386 107a -0.7413 1.27
100a -6.6916 109a -0.2218 1.65
101a -6.6222 109a -0.2218 22.85
102a -6.2812 109a -0.2218 2.9

52 singlet∆E (eV): 5.98Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3386 105a -0.9488 3.1
97a -7.3386 106a -0.8914 61.67
97a -7.3386 107a -0.7413 6.83
101a -6.6222 109a -0.2218 7.01
102a -6.2812 109a -0.2218 1.26
102a -6.2812 113a 0.3605 13.27

53 singlet∆E (eV): 6.00Osc. strength : 7.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4107 107a -0.7413 1.93
97a -7.3386 105a -0.9488 6.53
97a -7.3386 106a -0.8914 2.85
99a -6.7112 109a -0.2218 1.41
100a -6.6916 109a -0.2218 2.52
101a -6.6222 109a -0.2218 7.84
101a -6.6222 113a 0.3605 2.21
102a -6.2812 109a -0.2218 2.42
102a -6.2812 113a 0.3605 51.12
103a -6.1267 116a 0.7055 4.61

54 singlet∆E (eV): 6.05Osc. strength : 7.28E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4107 107a -0.7413 2.94
96a -7.4107 110a -0.1250 2.08
98a -7.1653 108a -0.4433 6.97
98a -7.1653 111a 0.0908 1.79
101a -6.6222 110a -0.1250 1.79
101a -6.6222 111a 0.0908 7.79
101a -6.6222 112a 0.1997 7.06
101a -6.6222 115a 0.6428 2.02
102a -6.2812 115a 0.6428 3.74
103a -6.1267 114a 0.5591 46.86

55 singlet∆E (eV): 6.06Osc. strength : 5.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5477 104a -1.1457 1.09
96a -7.4107 107a -0.7413 4.09
97a -7.3386 105a -0.9488 1.5
97a -7.3386 107a -0.7413 3.66
98a -7.1653 108a -0.4433 43.62
99a -6.7112 109a -0.2218 12.72
100a -6.6916 109a -0.2218 21.84
101a -6.6222 107a -0.7413 1.18
103a -6.1267 114a 0.5591 1.85

56 singlet∆E (eV): 6.06Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4107 107a -0.7413 1.75
97a -7.3386 105a -0.9488 1.66
97a -7.3386 106a -0.8914 1.11
97a -7.3386 107a -0.7413 21.42
98a -7.1653 108a -0.4433 28.23
99a -6.7112 109a -0.2218 13.07
100a -6.6916 109a -0.2218 21.24
103a -6.1267 114a 0.5591 2.08

57 singlet∆E (eV): 6.07Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3386 106a -0.8914 8.03
97a -7.3386 107a -0.7413 63.99
98a -7.1653 108a -0.4433 1.87
99a -6.7112 109a -0.2218 7.1
100a -6.6916 109a -0.2218 12.84

58 singlet∆E (eV): 6.11Osc. strength : 4.12E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.7112 109a -0.2218 60.36
100a -6.6916 109a -0.2218 37.46

59 singlet∆E (eV): 6.12Osc. strength : 5.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4107 110a -0.1250 2.91
98a -7.1653 111a 0.0908 3.64
99a -6.7112 109a -0.2218 1.62
101a -6.6222 111a 0.0908 1.02
101a -6.6222 113a 0.3605 15.82
101a -6.6222 115a 0.6428 1.06
102a -6.2812 113a 0.3605 10.38
103a -6.1267 115a 0.6428 2.51
103a -6.1267 116a 0.7055 31.66
103a -6.1267 117a 0.7706 12.99

60 singlet∆E (eV): 6.17Osc. strength : 8.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4107 108a -0.4433 12.98
101a -6.6222 111a 0.0908 11.02
101a -6.6222 112a 0.1997 1.16
101a -6.6222 114a 0.5591 1.42
103a -6.1267 110a -0.1250 2.5
103a -6.1267 112a 0.1997 2.78
103a -6.1267 115a 0.6428 45.74
103a -6.1267 117a 0.7706 2.68
103a -6.1267 118a 0.9128 1.72
103a -6.1267 119a 0.9907 4.8

61 singlet∆E (eV): 6.17Osc. strength : 6.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6860 104a -1.1457 1.55
91a -8.6860 106a -0.8914 1.53
92a -8.5477 104a -1.1457 3.64
94a -8.3191 104a -1.1457 5.39
94a -8.3191 106a -0.8914 3.61
94a -8.3191 107a -0.7413 1.52
95a -8.2123 104a -1.1457 34.23
95a -8.2123 105a -0.9488 1.75
95a -8.2123 106a -0.8914 13.17
95a -8.2123 107a -0.7413 3.49

62 singlet∆E (eV): 6.18Osc. strength : 1.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5477 106a -0.8914 3.44
93a -8.3690 104a -1.1457 7.83
93a -8.3690 105a -0.9488 1.31
94a -8.3191 104a -1.1457 2.94
94a -8.3191 106a -0.8914 1.68
95a -8.2123 104a -1.1457 12.01
96a -7.4107 108a -0.4433 45.01
98a -7.1653 107a -0.7413 1.95
101a -6.6222 108a -0.4433 1.9
101a -6.6222 111a 0.0908 2.32

63 singlet∆E (eV): 6.20Osc. strength : 3.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6860 106a -0.8914 1.27
93a -8.3690 104a -1.1457 4.74
93a -8.3690 106a -0.8914 2.09
94a -8.3191 104a -1.1457 32.97
94a -8.3191 105a -0.9488 2.39
94a -8.3191 106a -0.8914 19.97
94a -8.3191 107a -0.7413 3.36
94a -8.3191 108a -0.4433 4.66
95a -8.2123 104a -1.1457 1.99
95a -8.2123 106a -0.8914 4.9

64 singlet∆E (eV): 6.21Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2123 104a -1.1457 1.44
101a -6.6222 116a 0.7055 1.31
102a -6.2812 111a 0.0908 3.69
102a -6.2812 113a 0.3605 1.84
102a -6.2812 114a 0.5591 45.1
102a -6.2812 115a 0.6428 5.01
102a -6.2812 116a 0.7055 2.86
102a -6.2812 118a 0.9128 1.69
103a -6.1267 112a 0.1997 1.37
103a -6.1267 114a 0.5591 1.59

65 singlet∆E (eV): 6.23Osc. strength : 4.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.7112 111a 0.0908 1.3
100a -6.6916 110a -0.1250 1.59
101a -6.6222 111a 0.0908 4.55
101a -6.6222 118a 0.9128 2.31
102a -6.2812 113a 0.3605 2.33
102a -6.2812 114a 0.5591 4.42
102a -6.2812 115a 0.6428 21.67
102a -6.2812 116a 0.7055 4.73
102a -6.2812 120a 1.0132 1.24
103a -6.1267 112a 0.1997 1.29

66 singlet∆E (eV): 6.23Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3191 106a -0.8914 1.14
96a -7.4107 110a -0.1250 1.18
98a -7.1653 111a 0.0908 1.18
99a -6.7112 111a 0.0908 9.72
100a -6.6916 110a -0.1250 14.04
100a -6.6916 117a 0.7706 1.08
101a -6.6222 111a 0.0908 2.92
102a -6.2812 111a 0.0908 1.68
102a -6.2812 114a 0.5591 4.27
102a -6.2812 115a 0.6428 29.14

67 singlet∆E (eV): 6.24Osc. strength : 7.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3191 104a -1.1457 1.05
99a -6.7112 110a -0.1250 12.4
99a -6.7112 111a 0.0908 3.4
100a -6.6916 110a -0.1250 5.92
100a -6.6916 111a 0.0908 10.74
100a -6.6916 114a 0.5591 1.27
101a -6.6222 111a 0.0908 1.09
101a -6.6222 118a 0.9128 3.03
102a -6.2812 111a 0.0908 1.42
102a -6.2812 114a 0.5591 6.93

68 singlet∆E (eV): 6.24Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3191 104a -1.1457 1.13
96a -7.4107 110a -0.1250 1.28
98a -7.1653 111a 0.0908 1.7
99a -6.7112 110a -0.1250 5.57
99a -6.7112 111a 0.0908 8.11
99a -6.7112 114a 0.5591 1.33
100a -6.6916 110a -0.1250 13.03
100a -6.6916 111a 0.0908 6.79
100a -6.6916 114a 0.5591 2.07
100a -6.6916 117a 0.7706 1.04

69 singlet∆E (eV): 6.25Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.7112 110a -0.1250 22.7
99a -6.7112 111a 0.0908 13.85
99a -6.7112 113a 0.3605 1.87
99a -6.7112 115a 0.6428 1.54
99a -6.7112 116a 0.7055 3.44
99a -6.7112 117a 0.7706 1.13
100a -6.6916 110a -0.1250 5.66
100a -6.6916 111a 0.0908 18.97
100a -6.6916 113a 0.3605 1.05
100a -6.6916 116a 0.7055 2.08

70 singlet∆E (eV): 6.29Osc. strength : 7.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.1653 110a -0.1250 1.71
100a -6.6916 113a 0.3605 1.06
101a -6.6222 111a 0.0908 2.31
101a -6.6222 113a 0.3605 3.02
101a -6.6222 118a 0.9128 3.57
101a -6.6222 120a 1.0132 1.18
102a -6.2812 118a 0.9128 1.98
103a -6.1267 112a 0.1997 2.31
103a -6.1267 115a 0.6428 5.46
103a -6.1267 116a 0.7055 2.53

71 singlet∆E (eV): 6.30Osc. strength : 5.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4107 110a -0.1250 1.71
96a -7.4107 111a 0.0908 6.95
98a -7.1653 110a -0.1250 38.8
98a -7.1653 111a 0.0908 3.77
101a -6.6222 111a 0.0908 6.28
101a -6.6222 112a 0.1997 9.67
101a -6.6222 113a 0.3605 2.94
101a -6.6222 114a 0.5591 1.78
103a -6.1267 114a 0.5591 10.14
103a -6.1267 115a 0.6428 2.58

72 singlet∆E (eV): 6.32Osc. strength : 3.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4107 110a -0.1250 20.44
98a -7.1653 110a -0.1250 3.47
98a -7.1653 111a 0.0908 16.86
98a -7.1653 118a 0.9128 1.21
101a -6.6222 113a 0.3605 3.45
101a -6.6222 119a 0.9907 1.87
101a -6.6222 120a 1.0132 1.71
101a -6.6222 121a 1.0294 1.28
102a -6.2812 116a 0.7055 1.41
102a -6.2812 117a 0.7706 1.12

73 singlet∆E (eV): 6.34Osc. strength : 1.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4107 111a 0.0908 1.42
98a -7.1653 110a -0.1250 9.65
99a -6.7112 113a 0.3605 2.22
101a -6.6222 111a 0.0908 1.63
101a -6.6222 112a 0.1997 53.46
101a -6.6222 113a 0.3605 1.96
101a -6.6222 115a 0.6428 1.97
102a -6.2812 112a 0.1997 1.36
102a -6.2812 115a 0.6428 1.86
103a -6.1267 114a 0.5591 3.94

74 singlet∆E (eV): 6.35Osc. strength : 8.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6860 104a -1.1457 1.47
92a -8.5477 106a -0.8914 1.29
93a -8.3690 104a -1.1457 5.3
95a -8.2123 104a -1.1457 5.4
95a -8.2123 105a -0.9488 42.15
97a -7.3386 108a -0.4433 6.52
97a -7.3386 109a -0.2218 3.01
98a -7.1653 110a -0.1250 1.25
102a -6.2812 114a 0.5591 2.39
102a -6.2812 116a 0.7055 7.31

75 singlet∆E (eV): 6.36Osc. strength : 9.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3386 108a -0.4433 46.81
98a -7.1653 110a -0.1250 2.37
99a -6.7112 113a 0.3605 2.14
99a -6.7112 114a 0.5591 1.96
99a -6.7112 116a 0.7055 3.99
99a -6.7112 120a 1.0132 2.77
100a -6.6916 111a 0.0908 3.68
100a -6.6916 112a 0.1997 8.06
100a -6.6916 113a 0.3605 8.98
100a -6.6916 118a 0.9128 5.51

76 singlet∆E (eV): 6.36Osc. strength : 3.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2123 105a -0.9488 2.53
97a -7.3386 108a -0.4433 43.24
98a -7.1653 110a -0.1250 1.15
99a -6.7112 114a 0.5591 2.66
99a -6.7112 116a 0.7055 3.67
99a -6.7112 120a 1.0132 2.9
100a -6.6916 111a 0.0908 4.07
100a -6.6916 112a 0.1997 7.82
100a -6.6916 113a 0.3605 9.25
100a -6.6916 114a 0.5591 1.88

77 singlet∆E (eV): 6.37Osc. strength : 2.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2123 105a -0.9488 2.07
97a -7.3386 108a -0.4433 1.27
99a -6.7112 111a 0.0908 8.67
99a -6.7112 112a 0.1997 11.15
99a -6.7112 113a 0.3605 14.06
99a -6.7112 114a 0.5591 2.04
99a -6.7112 118a 0.9128 14.03
100a -6.6916 110a -0.1250 1.74
100a -6.6916 114a 0.5591 6.88
100a -6.6916 116a 0.7055 6.61

78 singlet∆E (eV): 6.38Osc. strength : 2.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.1653 110a -0.1250 1.54
99a -6.7112 112a 0.1997 1.3
101a -6.6222 111a 0.0908 2.62
101a -6.6222 112a 0.1997 1.78
101a -6.6222 114a 0.5591 1.35
101a -6.6222 118a 0.9128 2.52
102a -6.2812 118a 0.9128 1.97
103a -6.1267 117a 0.7706 5.58
103a -6.1267 119a 0.9907 7.34
103a -6.1267 120a 1.0132 56.68

79 singlet∆E (eV): 6.39Osc. strength : 3.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.7112 111a 0.0908 5.39
99a -6.7112 112a 0.1997 14.3
99a -6.7112 114a 0.5591 1.21
99a -6.7112 115a 0.6428 7.27
99a -6.7112 116a 0.7055 1.57
99a -6.7112 117a 0.7706 2
99a -6.7112 118a 0.9128 8.3
99a -6.7112 120a 1.0132 6.53
99a -6.7112 121a 1.0294 1.11
100a -6.6916 111a 0.0908 3.57

80 singlet∆E (eV): 6.40Osc. strength : 4.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5477 106a -0.8914 1.23
93a -8.3690 104a -1.1457 30.92
94a -8.3191 104a -1.1457 2.62
94a -8.3191 106a -0.8914 1.53
96a -7.4107 108a -0.4433 9.96
96a -7.4107 110a -0.1250 1.45
98a -7.1653 111a 0.0908 1.19
101a -6.6222 113a 0.3605 3.41
101a -6.6222 114a 0.5591 1.28
101a -6.6222 117a 0.7706 1.33

81 singlet∆E (eV): 6.41Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2123 105a -0.9488 1.51
96a -7.4107 110a -0.1250 2.57
97a -7.3386 109a -0.2218 1.06
98a -7.1653 110a -0.1250 1.3
98a -7.1653 111a 0.0908 2.14
101a -6.6222 112a 0.1997 3.65
101a -6.6222 113a 0.3605 51.64
102a -6.2812 116a 0.7055 5.05
102a -6.2812 119a 0.9907 2.78
103a -6.1267 116a 0.7055 5.83

82 singlet∆E (eV): 6.42Osc. strength : 3.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.3690 104a -1.1457 14.59
94a -8.3191 105a -0.9488 1.69
94a -8.3191 106a -0.8914 1.31
95a -8.2123 104a -1.1457 3.66
95a -8.2123 105a -0.9488 8.86
95a -8.2123 106a -0.8914 1.52
96a -7.4107 108a -0.4433 5.51
97a -7.3386 109a -0.2218 6.43
100a -6.6916 112a 0.1997 1.37
100a -6.6916 113a 0.3605 2.79

83 singlet∆E (eV): 6.43Osc. strength : 1.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.7112 112a 0.1997 9.74
99a -6.7112 113a 0.3605 13.8
99a -6.7112 117a 0.7706 4.8
99a -6.7112 118a 0.9128 5.65
99a -6.7112 120a 1.0132 1.8
99a -6.7112 121a 1.0294 1.76
100a -6.6916 110a -0.1250 1.15
100a -6.6916 112a 0.1997 6.16
100a -6.6916 113a 0.3605 12.88
100a -6.6916 117a 0.7706 8.93

84 singlet∆E (eV): 6.46Osc. strength : 5.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4107 110a -0.1250 2.22
97a -7.3386 109a -0.2218 3.71
98a -7.1653 111a 0.0908 1.22
99a -6.7112 112a 0.1997 2.39
100a -6.6916 113a 0.3605 1.63
101a -6.6222 112a 0.1997 1.69
101a -6.6222 116a 0.7055 1.07
102a -6.2812 113a 0.3605 1.35
102a -6.2812 115a 0.6428 1.55
102a -6.2812 116a 0.7055 7.95

85 singlet∆E (eV): 6.48Osc. strength : 2.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3386 110a -0.1250 40.4
97a -7.3386 112a 0.1997 45.9
97a -7.3386 113a 0.3605 1.33
98a -7.1653 109a -0.2218 5.53

86 singlet∆E (eV): 6.48Osc. strength : 3.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3386 110a -0.1250 2.4
97a -7.3386 112a 0.1997 2.83
98a -7.1653 109a -0.2218 90.85

87 singlet∆E (eV): 6.49Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.7112 111a 0.0908 2.99
99a -6.7112 112a 0.1997 1.28
99a -6.7112 113a 0.3605 6.85
99a -6.7112 114a 0.5591 1.04
99a -6.7112 117a 0.7706 4.24
99a -6.7112 118a 0.9128 4.32
99a -6.7112 120a 1.0132 1.32
99a -6.7112 122a 1.1382 1.49
100a -6.6916 110a -0.1250 1.04
100a -6.6916 112a 0.1997 25.2

88 singlet∆E (eV): 6.51Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.7112 112a 0.1997 27.69
99a -6.7112 113a 0.3605 24.32
99a -6.7112 115a 0.6428 1.08
99a -6.7112 116a 0.7055 3.84
100a -6.6916 111a 0.0908 3.29
100a -6.6916 112a 0.1997 9.83
100a -6.6916 113a 0.3605 4.96
100a -6.6916 114a 0.5591 1.45
100a -6.6916 116a 0.7055 4.32
100a -6.6916 118a 0.9128 2.2

89 singlet∆E (eV): 6.53Osc. strength : 4.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6860 105a -0.9488 1.04
94a -8.3191 105a -0.9488 1.03
97a -7.3386 109a -0.2218 5.55
98a -7.1653 112a 0.1997 1.47
98a -7.1653 113a 0.3605 4.74
99a -6.7112 113a 0.3605 1.94
101a -6.6222 114a 0.5591 7.26
101a -6.6222 116a 0.7055 7.2
101a -6.6222 117a 0.7706 7.81
102a -6.2812 119a 0.9907 5.25

90 singlet∆E (eV): 6.54Osc. strength : 3.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.3690 104a -1.1457 1.61
96a -7.4107 110a -0.1250 1.07
98a -7.1653 110a -0.1250 1.3
100a -6.6916 113a 0.3605 3.02
101a -6.6222 114a 0.5591 8.63
101a -6.6222 115a 0.6428 1.27
101a -6.6222 116a 0.7055 1.11
102a -6.2812 121a 1.0294 1.62
103a -6.1267 114a 0.5591 3.16
103a -6.1267 115a 0.6428 1.1

91 singlet∆E (eV): 6.57Osc. strength : 7.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6860 104a -1.1457 5.8
91a -8.6860 105a -0.9488 3.93
92a -8.5477 105a -0.9488 2.91
93a -8.3690 104a -1.1457 1.48
93a -8.3690 105a -0.9488 2.03
94a -8.3191 104a -1.1457 19.4
94a -8.3191 105a -0.9488 20.42
94a -8.3191 106a -0.8914 6.98
95a -8.2123 106a -0.8914 15.73
97a -7.3386 109a -0.2218 11.64

92 singlet∆E (eV): 6.60Osc. strength : 5.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2123 106a -0.8914 2.02
98a -7.1653 110a -0.1250 1.19
101a -6.6222 114a 0.5591 6.57
101a -6.6222 115a 0.6428 9.5
101a -6.6222 119a 0.9907 1.67
102a -6.2812 116a 0.7055 1.41
102a -6.2812 117a 0.7706 6.53
102a -6.2812 119a 0.9907 25.08
102a -6.2812 121a 1.0294 2.11
103a -6.1267 118a 0.9128 2.02

93 singlet∆E (eV): 6.62Osc. strength : 2.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.3690 104a -1.1457 5.97
94a -8.3191 106a -0.8914 24.2
95a -8.2123 104a -1.1457 10.18
95a -8.2123 105a -0.9488 5.8
95a -8.2123 106a -0.8914 12.34
95a -8.2123 108a -0.4433 2.09
97a -7.3386 109a -0.2218 2.55
101a -6.6222 114a 0.5591 9.19
101a -6.6222 115a 0.6428 1.19
102a -6.2812 117a 0.7706 1.95

94 singlet∆E (eV): 6.63Osc. strength : 9.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.3690 104a -1.1457 1.36
94a -8.3191 106a -0.8914 12.34
95a -8.2123 104a -1.1457 4.36
95a -8.2123 105a -0.9488 2.55
95a -8.2123 106a -0.8914 5.1
95a -8.2123 108a -0.4433 1.27
96a -7.4107 110a -0.1250 1.83
99a -6.7112 113a 0.3605 1.53
101a -6.6222 114a 0.5591 14.74
101a -6.6222 117a 0.7706 2.04

95 singlet∆E (eV): 6.64Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.6222 114a 0.5591 6.22
101a -6.6222 115a 0.6428 3.48
101a -6.6222 117a 0.7706 4.09
101a -6.6222 119a 0.9907 2.41
102a -6.2812 114a 0.5591 1.2
102a -6.2812 115a 0.6428 1.26
102a -6.2812 116a 0.7055 7.71
102a -6.2812 117a 0.7706 2.21
102a -6.2812 118a 0.9128 8.18
102a -6.2812 120a 1.0132 17.27

96 singlet∆E (eV): 6.66Osc. strength : 4.26E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5477 104a -1.1457 37.97
93a -8.3690 105a -0.9488 1.14
93a -8.3690 106a -0.8914 10.05
93a -8.3690 107a -0.7413 3.6
94a -8.3191 105a -0.9488 5.57
95a -8.2123 105a -0.9488 2.68
95a -8.2123 106a -0.8914 4.12
96a -7.4107 107a -0.7413 2.93
98a -7.1653 108a -0.4433 1.95
99a -6.7112 112a 0.1997 1.42

97 singlet∆E (eV): 6.66Osc. strength : 2.17E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6860 104a -1.1457 3.87
91a -8.6860 105a -0.9488 3.57
91a -8.6860 106a -0.8914 1.34
92a -8.5477 104a -1.1457 2.31
92a -8.5477 105a -0.9488 3.93
93a -8.3690 105a -0.9488 3.15
93a -8.3690 106a -0.8914 1.1
94a -8.3191 104a -1.1457 8.3
94a -8.3191 105a -0.9488 10.56
94a -8.3191 106a -0.8914 8.65

98 singlet∆E (eV): 6.68Osc. strength : 9.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3191 105a -0.9488 1.25
96a -7.4107 109a -0.2218 57.81
101a -6.6222 116a 0.7055 3.09
102a -6.2812 118a 0.9128 6.47
102a -6.2812 119a 0.9907 1.12
102a -6.2812 120a 1.0132 1.89
102a -6.2812 121a 1.0294 2.94
102a -6.2812 122a 1.1382 4.49
102a -6.2812 123a 1.2431 2.87
103a -6.1267 120a 1.0132 1.07

99 singlet∆E (eV): 6.68Osc. strength : 2.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3191 105a -0.9488 3.1
94a -8.3191 106a -0.8914 1.06
95a -8.2123 106a -0.8914 1.24
96a -7.4107 109a -0.2218 36.74
97a -7.3386 109a -0.2218 1.26
101a -6.6222 116a 0.7055 4.03
102a -6.2812 118a 0.9128 8.3
102a -6.2812 119a 0.9907 2.52
102a -6.2812 120a 1.0132 4.46
102a -6.2812 121a 1.0294 3.2

100 singlet∆E (eV): 6.70Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3386 109a -0.2218 1.08
98a -7.1653 111a 0.0908 1.59
99a -6.7112 112a 0.1997 4.08
99a -6.7112 113a 0.3605 2.53
99a -6.7112 114a 0.5591 4.64
99a -6.7112 121a 1.0294 1.88
100a -6.6916 111a 0.0908 1.24
100a -6.6916 112a 0.1997 3.57
100a -6.6916 114a 0.5591 10.85
100a -6.6916 117a 0.7706 1.05

101 singlet∆E (eV): 6.70Osc. strength : 8.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5477 106a -0.8914 1.03
93a -8.3690 104a -1.1457 4
93a -8.3690 105a -0.9488 31.2
94a -8.3191 104a -1.1457 1.09
94a -8.3191 105a -0.9488 18.1
95a -8.2123 105a -0.9488 1.01
96a -7.4107 110a -0.1250 2.48
97a -7.3386 109a -0.2218 1.57
101a -6.6222 114a 0.5591 2.97
101a -6.6222 117a 0.7706 3.19

102 singlet∆E (eV): 6.71Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.3690 105a -0.9488 1.08
94a -8.3191 105a -0.9488 1.35
96a -7.4107 110a -0.1250 1.3
99a -6.7112 111a 0.0908 1.08
99a -6.7112 112a 0.1997 1.35
99a -6.7112 114a 0.5591 11.56
99a -6.7112 121a 1.0294 2.2
100a -6.6916 112a 0.1997 6.7
100a -6.6916 113a 0.3605 1.57
100a -6.6916 114a 0.5591 7.87

103 singlet∆E (eV): 6.72Osc. strength : 4.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3191 105a -0.9488 3.87
97a -7.3386 109a -0.2218 6.39
99a -6.7112 112a 0.1997 1.17
100a -6.6916 114a 0.5591 3.6
100a -6.6916 121a 1.0294 1.05
101a -6.6222 116a 0.7055 6.93
102a -6.2812 115a 0.6428 1.43
102a -6.2812 117a 0.7706 9.21
102a -6.2812 119a 0.9907 9.63
102a -6.2812 120a 1.0132 8.9

104 singlet∆E (eV): 6.73Osc. strength : 5.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.3690 105a -0.9488 8.86
93a -8.3690 107a -0.7413 1.51
94a -8.3191 105a -0.9488 2.34
96a -7.4107 110a -0.1250 4.64
97a -7.3386 109a -0.2218 1.45
98a -7.1653 111a 0.0908 4.1
99a -6.7112 112a 0.1997 3.71
99a -6.7112 114a 0.5591 4.53
99a -6.7112 115a 0.6428 3.66
99a -6.7112 119a 0.9907 1.27

105 singlet∆E (eV): 6.73Osc. strength : 1.02E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5477 104a -1.1457 4.47
93a -8.3690 105a -0.9488 14.21
96a -7.4107 110a -0.1250 1.59
98a -7.1653 111a 0.0908 2.21
99a -6.7112 112a 0.1997 7.51
99a -6.7112 114a 0.5591 7.27
99a -6.7112 115a 0.6428 10.46
99a -6.7112 119a 0.9907 1.43
99a -6.7112 123a 1.2431 1.05
100a -6.6916 112a 0.1997 3.17

106 singlet∆E (eV): 6.74Osc. strength : 9.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4107 110a -0.1250 32.73
98a -7.1653 111a 0.0908 24.71
100a -6.6916 114a 0.5591 1.16
101a -6.6222 110a -0.1250 1.21
101a -6.6222 115a 0.6428 1.58
101a -6.6222 116a 0.7055 9.84
101a -6.6222 120a 1.0132 1.64
102a -6.2812 118a 0.9128 2.7
102a -6.2812 120a 1.0132 5.74
102a -6.2812 122a 1.1382 1.03

107 singlet∆E (eV): 6.76Osc. strength : 1.10E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6860 104a -1.1457 2.14
91a -8.6860 105a -0.9488 1.34
92a -8.5477 104a -1.1457 5.71
93a -8.3690 105a -0.9488 6.06
93a -8.3690 106a -0.8914 15.73
93a -8.3690 107a -0.7413 23.61
94a -8.3191 105a -0.9488 2.88
94a -8.3191 106a -0.8914 1.68
94a -8.3191 107a -0.7413 3.49
95a -8.2123 105a -0.9488 2.34

108 singlet∆E (eV): 6.77Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4107 110a -0.1250 1.63
96a -7.4107 111a 0.0908 1.95
97a -7.3386 109a -0.2218 1.87
98a -7.1653 110a -0.1250 1.03
98a -7.1653 111a 0.0908 9.31
98a -7.1653 113a 0.3605 2.99
101a -6.6222 115a 0.6428 1.92
101a -6.6222 116a 0.7055 13.19
101a -6.6222 117a 0.7706 1.01
101a -6.6222 119a 0.9907 3.54

109 singlet∆E (eV): 6.78Osc. strength : 4.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.3690 106a -0.8914 1.96
93a -8.3690 107a -0.7413 2.45
98a -7.1653 111a 0.0908 3.08
100a -6.6916 114a 0.5591 1.02
101a -6.6222 112a 0.1997 1.02
101a -6.6222 115a 0.6428 1.21
101a -6.6222 116a 0.7055 2.09
101a -6.6222 117a 0.7706 8.69
101a -6.6222 118a 0.9128 2.3
101a -6.6222 119a 0.9907 2.83

110 singlet∆E (eV): 6.80Osc. strength : 3.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6860 104a -1.1457 6.42
91a -8.6860 105a -0.9488 1.95
92a -8.5477 104a -1.1457 6.63
93a -8.3690 105a -0.9488 3.03
93a -8.3690 106a -0.8914 3.46
93a -8.3690 107a -0.7413 4.18
94a -8.3191 105a -0.9488 4.57
96a -7.4107 111a 0.0908 1.38
98a -7.1653 112a 0.1997 1.04
98a -7.1653 113a 0.3605 3.7

111 singlet∆E (eV): 6.80Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.3478 105a -0.9488 1.53
91a -8.6860 104a -1.1457 5.36
91a -8.6860 105a -0.9488 2.78
92a -8.5477 104a -1.1457 8.25
93a -8.3690 105a -0.9488 4.17
93a -8.3690 106a -0.8914 2.93
94a -8.3191 105a -0.9488 2.77
95a -8.2123 105a -0.9488 1.06
96a -7.4107 111a 0.0908 2.1
97a -7.3386 109a -0.2218 1.52

112 singlet∆E (eV): 6.82Osc. strength : 4.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6860 104a -1.1457 8.45
91a -8.6860 105a -0.9488 2.03
92a -8.5477 104a -1.1457 3.92
93a -8.3690 105a -0.9488 6.47
93a -8.3690 106a -0.8914 2.31
94a -8.3191 105a -0.9488 1.47
98a -7.1653 111a 0.0908 1.33
98a -7.1653 112a 0.1997 4.99
98a -7.1653 113a 0.3605 3.66
101a -6.6222 115a 0.6428 7.37

113 singlet∆E (eV): 6.83Osc. strength : 2.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6860 104a -1.1457 1.43
93a -8.3690 107a -0.7413 1.09
96a -7.4107 111a 0.0908 1.9
97a -7.3386 110a -0.1250 3.88
97a -7.3386 111a 0.0908 1.54
97a -7.3386 112a 0.1997 3.1
98a -7.1653 112a 0.1997 9.54
98a -7.1653 113a 0.3605 4.9
98a -7.1653 118a 0.9128 1.39
101a -6.6222 114a 0.5591 1.46

114 singlet∆E (eV): 6.84Osc. strength : 4.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.3690 106a -0.8914 2.74
96a -7.4107 111a 0.0908 2.24
97a -7.3386 111a 0.0908 1.44
98a -7.1653 112a 0.1997 5.43
98a -7.1653 113a 0.3605 6.5
98a -7.1653 118a 0.9128 1.02
99a -6.7112 113a 0.3605 1.72
99a -6.7112 114a 0.5591 2.19
99a -6.7112 117a 0.7706 4.18
100a -6.6916 114a 0.5591 1.2

115 singlet∆E (eV): 6.84Osc. strength : 3.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3386 109a -0.2218 1.17
97a -7.3386 110a -0.1250 41.07
97a -7.3386 111a 0.0908 1.78
97a -7.3386 112a 0.1997 35.06
97a -7.3386 113a 0.3605 1.99
97a -7.3386 115a 0.6428 4.75
102a -6.2812 125a 1.4128 1.03

116 singlet∆E (eV): 6.85Osc. strength : 2.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5477 106a -0.8914 2.03
93a -8.3690 107a -0.7413 2.21
94a -8.3191 107a -0.7413 1.34
94a -8.3191 108a -0.4433 1.1
96a -7.4107 111a 0.0908 7.79
96a -7.4107 112a 0.1997 1.44
96a -7.4107 113a 0.3605 2.02
98a -7.1653 112a 0.1997 4.74
98a -7.1653 113a 0.3605 14.77
98a -7.1653 114a 0.5591 1.52

117 singlet∆E (eV): 6.85Osc. strength : 8.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4107 111a 0.0908 5.31
98a -7.1653 110a -0.1250 1.14
99a -6.7112 113a 0.3605 7.8
99a -6.7112 116a 0.7055 2.82
99a -6.7112 122a 1.1382 1.35
100a -6.6916 113a 0.3605 2.39
100a -6.6916 114a 0.5591 2.48
100a -6.6916 116a 0.7055 11.22
100a -6.6916 117a 0.7706 20.09
100a -6.6916 121a 1.0294 2.81

118 singlet∆E (eV): 6.85Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.3478 104a -1.1457 8.78
90a -9.3478 105a -0.9488 15.54
92a -8.5477 105a -0.9488 2.16
93a -8.3690 105a -0.9488 1.25
96a -7.4107 111a 0.0908 13.97
97a -7.3386 111a 0.0908 2.32
98a -7.1653 110a -0.1250 3.32
98a -7.1653 112a 0.1997 9.08
98a -7.1653 114a 0.5591 1.33
98a -7.1653 115a 0.6428 1.03

119 singlet∆E (eV): 6.86Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.3478 104a -1.1457 6.18
90a -9.3478 105a -0.9488 10.8
91a -8.6860 104a -1.1457 1.04
92a -8.5477 105a -0.9488 2.48
93a -8.3690 106a -0.8914 2.9
96a -7.4107 111a 0.0908 19.1
98a -7.1653 110a -0.1250 2.84
98a -7.1653 112a 0.1997 1.34
98a -7.1653 116a 0.7055 1.08
99a -6.7112 116a 0.7055 2

120 singlet∆E (eV): 6.86Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.3478 104a -1.1457 9.06
90a -9.3478 105a -0.9488 16.36
92a -8.5477 104a -1.1457 2.89
92a -8.5477 105a -0.9488 3.57
93a -8.3690 105a -0.9488 1.29
93a -8.3690 106a -0.8914 1.84
93a -8.3690 107a -0.7413 1.28
94a -8.3191 107a -0.7413 1.45
94a -8.3191 108a -0.4433 1.77
95a -8.2123 107a -0.7413 1.14

121 singlet∆E (eV): 6.87Osc. strength : 5.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.3478 105a -0.9488 1.75
93a -8.3690 106a -0.8914 1.7
94a -8.3191 108a -0.4433 2.34
95a -8.2123 107a -0.7413 1.82
97a -7.3386 110a -0.1250 3.52
97a -7.3386 111a 0.0908 53.35
97a -7.3386 114a 0.5591 14.82
97a -7.3386 116a 0.7055 1.34
103a -6.1267 123a 1.2431 1.14
103a -6.1267 125a 1.4128 1.19

122 singlet∆E (eV): 6.87Osc. strength : 2.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.3690 106a -0.8914 2.88
94a -8.3191 107a -0.7413 1.41
94a -8.3191 108a -0.4433 9.15
95a -8.2123 107a -0.7413 8.86
95a -8.2123 108a -0.4433 1.37
97a -7.3386 111a 0.0908 6.16
97a -7.3386 114a 0.5591 1.47
99a -6.7112 115a 0.6428 1.3
99a -6.7112 116a 0.7055 15.84
99a -6.7112 119a 0.9907 2.91

123 singlet∆E (eV): 6.87Osc. strength : 2.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5477 106a -0.8914 1.8
93a -8.3690 106a -0.8914 1.28
94a -8.3191 108a -0.4433 11.24
95a -8.2123 107a -0.7413 18.91
95a -8.2123 108a -0.4433 7.37
97a -7.3386 111a 0.0908 2.22
99a -6.7112 115a 0.6428 1.09
99a -6.7112 116a 0.7055 7.04
99a -6.7112 117a 0.7706 3.95
99a -6.7112 119a 0.9907 3.52

124 singlet∆E (eV): 6.88Osc. strength : 3.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3191 108a -0.4433 1.39
95a -8.2123 107a -0.7413 4.12
95a -8.2123 108a -0.4433 3.34
96a -7.4107 111a 0.0908 2.3
99a -6.7112 111a 0.0908 1.06
99a -6.7112 113a 0.3605 4.96
99a -6.7112 114a 0.5591 5.03
99a -6.7112 115a 0.6428 4.15
99a -6.7112 116a 0.7055 3.64
99a -6.7112 117a 0.7706 11.35

125 singlet∆E (eV): 6.88Osc. strength : 2.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.3478 104a -1.1457 1.37
90a -9.3478 105a -0.9488 2.28
91a -8.6860 104a -1.1457 5.14
91a -8.6860 105a -0.9488 2.97
91a -8.6860 108a -0.4433 1.24
92a -8.5477 105a -0.9488 3.51
93a -8.3690 107a -0.7413 1.08
94a -8.3191 107a -0.7413 8.77
94a -8.3191 108a -0.4433 1.11
95a -8.2123 104a -1.1457 1.32

126 singlet∆E (eV): 6.89Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6860 104a -1.1457 3.73
91a -8.6860 105a -0.9488 1.58
92a -8.5477 105a -0.9488 3.28
92a -8.5477 106a -0.8914 2.29
94a -8.3191 107a -0.7413 4.81
94a -8.3191 108a -0.4433 2.38
95a -8.2123 108a -0.4433 6.59
96a -7.4107 112a 0.1997 2.21
96a -7.4107 113a 0.3605 3.15
98a -7.1653 114a 0.5591 2.2

127 singlet∆E (eV): 6.91Osc. strength : 1.36E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6860 104a -1.1457 2.94
91a -8.6860 105a -0.9488 1.03
92a -8.5477 105a -0.9488 3.84
92a -8.5477 106a -0.8914 3.45
93a -8.3690 105a -0.9488 1.68
93a -8.3690 106a -0.8914 8.53
93a -8.3690 107a -0.7413 20.37
94a -8.3191 106a -0.8914 1.28
94a -8.3191 108a -0.4433 3.41
95a -8.2123 107a -0.7413 2.18

128 singlet∆E (eV): 6.92Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.3478 104a -1.1457 1.72
90a -9.3478 105a -0.9488 2.96
91a -8.6860 104a -1.1457 7.33
92a -8.5477 105a -0.9488 18.7
94a -8.3191 106a -0.8914 1.43
94a -8.3191 107a -0.7413 8.66
94a -8.3191 108a -0.4433 3.3
95a -8.2123 108a -0.4433 8.88
96a -7.4107 112a 0.1997 1.85
96a -7.4107 113a 0.3605 5.46

129 singlet∆E (eV): 6.93Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5477 106a -0.8914 6.55
92a -8.5477 107a -0.7413 3.26
94a -8.3191 107a -0.7413 1.74
95a -8.2123 108a -0.4433 4.69
96a -7.4107 113a 0.3605 1.03
98a -7.1653 112a 0.1997 2.04
99a -6.7112 114a 0.5591 8.96
99a -6.7112 115a 0.6428 2.09
99a -6.7112 116a 0.7055 7.83
99a -6.7112 117a 0.7706 3.87

130 singlet∆E (eV): 6.93Osc. strength : 1.29E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5477 105a -0.9488 1.31
92a -8.5477 106a -0.8914 5.57
93a -8.3690 106a -0.8914 7.13
93a -8.3690 107a -0.7413 17.62
94a -8.3191 107a -0.7413 2.31
94a -8.3191 108a -0.4433 4.7
95a -8.2123 108a -0.4433 5.04
96a -7.4107 112a 0.1997 1.66
96a -7.4107 113a 0.3605 4.63
98a -7.1653 114a 0.5591 1.47

131 singlet∆E (eV): 6.94Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6860 104a -1.1457 2.63
91a -8.6860 105a -0.9488 2.64
94a -8.3191 107a -0.7413 1.09
95a -8.2123 108a -0.4433 1.05
96a -7.4107 112a 0.1997 2.25
96a -7.4107 113a 0.3605 1.39
98a -7.1653 112a 0.1997 5.18
98a -7.1653 113a 0.3605 2.29
98a -7.1653 114a 0.5591 1.34
99a -6.7112 115a 0.6428 1.14

132 singlet∆E (eV): 6.94Osc. strength : 2.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6860 105a -0.9488 1.05
92a -8.5477 105a -0.9488 4.62
92a -8.5477 106a -0.8914 10.23
92a -8.5477 107a -0.7413 4.31
93a -8.3690 106a -0.8914 5.09
96a -7.4107 111a 0.0908 3.67
96a -7.4107 112a 0.1997 3.36
96a -7.4107 113a 0.3605 3.04
98a -7.1653 112a 0.1997 12.92
98a -7.1653 113a 0.3605 14.48

133 singlet∆E (eV): 6.95Osc. strength : 2.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6860 104a -1.1457 1.58
92a -8.5477 105a -0.9488 3.94
92a -8.5477 106a -0.8914 9.83
92a -8.5477 107a -0.7413 1.28
96a -7.4107 113a 0.3605 2.51
98a -7.1653 118a 0.9128 1.87
101a -6.6222 117a 0.7706 5.43
101a -6.6222 119a 0.9907 11.34
101a -6.6222 121a 1.0294 6.52
101a -6.6222 122a 1.1382 1.7

134 singlet∆E (eV): 6.96Osc. strength : 2.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5477 106a -0.8914 1.32
93a -8.3690 107a -0.7413 1.01
96a -7.4107 111a 0.0908 2.61
98a -7.1653 112a 0.1997 4.03
98a -7.1653 113a 0.3605 4.42
99a -6.7112 115a 0.6428 11.39
99a -6.7112 120a 1.0132 1.27
100a -6.6916 115a 0.6428 15.95
100a -6.6916 120a 1.0132 1.36
101a -6.6222 118a 0.9128 19.18

135 singlet∆E (eV): 6.96Osc. strength : 4.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5477 106a -0.8914 1.12
96a -7.4107 111a 0.0908 3.75
98a -7.1653 112a 0.1997 7.56
98a -7.1653 113a 0.3605 8.29
99a -6.7112 115a 0.6428 19.98
99a -6.7112 116a 0.7055 3.82
100a -6.6916 114a 0.5591 4.12
100a -6.6916 115a 0.6428 17.78
100a -6.6916 120a 1.0132 1.29
101a -6.6222 118a 0.9128 1.06

136 singlet∆E (eV): 6.96Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6860 104a -1.1457 1.63
92a -8.5477 105a -0.9488 2.35
92a -8.5477 106a -0.8914 15.34
92a -8.5477 107a -0.7413 6.69
98a -7.1653 112a 0.1997 2.12
99a -6.7112 115a 0.6428 3.8
100a -6.6916 115a 0.6428 7.29
101a -6.6222 118a 0.9128 13.21
101a -6.6222 119a 0.9907 1.05
101a -6.6222 120a 1.0132 2.56

137 singlet∆E (eV): 6.99Osc. strength : 1.99E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.3478 105a -0.9488 1.19
91a -8.6860 104a -1.1457 13.2
91a -8.6860 105a -0.9488 30.57
92a -8.5477 105a -0.9488 22.85
92a -8.5477 106a -0.8914 2.46
92a -8.5477 107a -0.7413 1.5
94a -8.3191 107a -0.7413 1.39
95a -8.2123 108a -0.4433 1.24
98a -7.1653 112a 0.1997 1.6
98a -7.1653 113a 0.3605 1.19

138 singlet∆E (eV): 7.00Osc. strength : 2.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6860 105a -0.9488 2.01
98a -7.1653 118a 0.9128 1.14
99a -6.7112 119a 0.9907 4.82
99a -6.7112 120a 1.0132 1.23
99a -6.7112 122a 1.1382 1.12
100a -6.6916 119a 0.9907 3.13
100a -6.6916 120a 1.0132 1.88
101a -6.6222 119a 0.9907 3.04
101a -6.6222 120a 1.0132 4.57
102a -6.2812 119a 0.9907 1.14

139 singlet∆E (eV): 7.01Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6860 105a -0.9488 2.44
92a -8.5477 105a -0.9488 2.67
92a -8.5477 106a -0.8914 5.22
92a -8.5477 107a -0.7413 9.56
93a -8.3690 108a -0.4433 1.3
96a -7.4107 113a 0.3605 2
99a -6.7112 114a 0.5591 3.13
99a -6.7112 115a 0.6428 1.06
99a -6.7112 116a 0.7055 2.05
99a -6.7112 120a 1.0132 1.04

140 singlet∆E (eV): 7.02Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5477 106a -0.8914 4.69
92a -8.5477 107a -0.7413 13.97
96a -7.4107 112a 0.1997 1.24
99a -6.7112 117a 0.7706 1.88
99a -6.7112 119a 0.9907 17.02
99a -6.7112 120a 1.0132 16.84
99a -6.7112 121a 1.0294 1.76
99a -6.7112 122a 1.1382 1.1
100a -6.6916 114a 0.5591 1.8
100a -6.6916 119a 0.9907 2.27

141 singlet∆E (eV): 7.03Osc. strength : 2.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5477 106a -0.8914 3.9
92a -8.5477 107a -0.7413 17.74
96a -7.4107 112a 0.1997 1.34
99a -6.7112 114a 0.5591 1.26
99a -6.7112 119a 0.9907 7.53
99a -6.7112 120a 1.0132 8.82
99a -6.7112 121a 1.0294 5.04
99a -6.7112 126a 1.5516 1.26
100a -6.6916 114a 0.5591 1.93
100a -6.6916 115a 0.6428 1.13

142 singlet∆E (eV): 7.06Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6860 106a -0.8914 2.52
91a -8.6860 107a -0.7413 1.38
92a -8.5477 106a -0.8914 1.26
92a -8.5477 107a -0.7413 16.92
96a -7.4107 112a 0.1997 6.64
96a -7.4107 113a 0.3605 3.99
96a -7.4107 115a 0.6428 1.5
98a -7.1653 114a 0.5591 6.61
101a -6.6222 119a 0.9907 14.31
101a -6.6222 121a 1.0294 10.11

143 singlet∆E (eV): 7.08Osc. strength : 3.82E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6860 106a -0.8914 14.73
91a -8.6860 107a -0.7413 8.94
92a -8.5477 106a -0.8914 1.62
93a -8.3690 108a -0.4433 2.06
95a -8.2123 106a -0.8914 1.24
96a -7.4107 112a 0.1997 7.83
96a -7.4107 113a 0.3605 4.03
96a -7.4107 115a 0.6428 2.01
98a -7.1653 114a 0.5591 2.04
98a -7.1653 115a 0.6428 1.54

144 singlet∆E (eV): 7.10Osc. strength : 6.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6860 106a -0.8914 33.09
91a -8.6860 107a -0.7413 21.61
92a -8.5477 107a -0.7413 4.07
94a -8.3191 108a -0.4433 1.28
95a -8.2123 106a -0.8914 1.96
96a -7.4107 112a 0.1997 6.78
96a -7.4107 113a 0.3605 1.42
96a -7.4107 115a 0.6428 1.21
98a -7.1653 114a 0.5591 2.38
101a -6.6222 120a 1.0132 3.27

145 singlet∆E (eV): 7.13Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.5789 105a -0.9488 1.05
96a -7.4107 112a 0.1997 7.58
97a -7.3386 113a 0.3605 3.09
101a -6.6222 118a 0.9128 1.82
101a -6.6222 120a 1.0132 12.25
101a -6.6222 121a 1.0294 8.96
101a -6.6222 122a 1.1382 2.29
101a -6.6222 123a 1.2431 2.91
102a -6.2812 123a 1.2431 2.13
102a -6.2812 126a 1.5516 4.91

146 singlet∆E (eV): 7.13Osc. strength : 1.33E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.5789 104a -1.1457 31.41
89a -9.5789 105a -0.9488 52.7
93a -8.3690 108a -0.4433 1.01
97a -7.3386 113a 0.3605 1.01
103a -6.1267 126a 1.5516 1.91

147 singlet∆E (eV): 7.13Osc. strength : 4.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.5789 104a -1.1457 1.53
89a -9.5789 105a -0.9488 2.68
95a -8.2123 109a -0.2218 2.61
97a -7.3386 111a 0.0908 4.05
97a -7.3386 112a 0.1997 2.03
97a -7.3386 113a 0.3605 63.56
97a -7.3386 114a 0.5591 3.55
97a -7.3386 116a 0.7055 2.14
97a -7.3386 117a 0.7706 2
97a -7.3386 119a 0.9907 3.41

148 singlet∆E (eV): 7.14Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.5789 104a -1.1457 1.7
89a -9.5789 105a -0.9488 2.86
91a -8.6860 106a -0.8914 2.4
93a -8.3690 108a -0.4433 5.09
96a -7.4107 113a 0.3605 15.31
97a -7.3386 113a 0.3605 3.05
101a -6.6222 119a 0.9907 2.49
101a -6.6222 120a 1.0132 2.84
101a -6.6222 122a 1.1382 21.21
101a -6.6222 123a 1.2431 2.17

149 singlet∆E (eV): 7.16Osc. strength : 2.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5477 107a -0.7413 1.51
93a -8.3690 108a -0.4433 70.71
94a -8.3191 108a -0.4433 4.7
96a -7.4107 112a 0.1997 3.66
96a -7.4107 113a 0.3605 3.95
103a -6.1267 126a 1.5516 1.03

150 singlet∆E (eV): 7.18Osc. strength : 4.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6860 106a -0.8914 1.16
91a -8.6860 107a -0.7413 3.25
95a -8.2123 109a -0.2218 4.78
96a -7.4107 111a 0.0908 2.68
96a -7.4107 114a 0.5591 3.67
98a -7.1653 112a 0.1997 4.34
98a -7.1653 114a 0.5591 9.1
98a -7.1653 115a 0.6428 13.83
98a -7.1653 117a 0.7706 3.35
98a -7.1653 119a 0.9907 3.17

151 singlet∆E (eV): 7.18Osc. strength : 5.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6860 106a -0.8914 2.02
91a -8.6860 107a -0.7413 4.95
91a -8.6860 109a -0.2218 5.69
95a -8.2123 109a -0.2218 40.96
96a -7.4107 112a 0.1997 1.51
97a -7.3386 105a -0.9488 1.87
97a -7.3386 113a 0.3605 1.56
97a -7.3386 116a 0.7055 1.33
97a -7.3386 117a 0.7706 1.54
97a -7.3386 121a 1.0294 2.22

152 singlet∆E (eV): 7.19Osc. strength : 2.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6860 106a -0.8914 24.53
91a -8.6860 107a -0.7413 33.99
91a -8.6860 108a -0.4433 1.37
91a -8.6860 109a -0.2218 1.2
94a -8.3191 108a -0.4433 2.53
95a -8.2123 106a -0.8914 1
95a -8.2123 107a -0.7413 1.67
95a -8.2123 108a -0.4433 1.82
95a -8.2123 109a -0.2218 9.24
96a -7.4107 112a 0.1997 2.68

153 singlet∆E (eV): 7.19Osc. strength : 6.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6860 106a -0.8914 4.47
91a -8.6860 107a -0.7413 7.2
96a -7.4107 112a 0.1997 18.27
96a -7.4107 118a 0.9128 1.08
98a -7.1653 114a 0.5591 13.41
98a -7.1653 116a 0.7055 5.6
101a -6.6222 118a 0.9128 6.25
101a -6.6222 121a 1.0294 7.38
101a -6.6222 122a 1.1382 10.46
101a -6.6222 123a 1.2431 4.47

154 singlet∆E (eV): 7.22Osc. strength : 6.09E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.7112 116a 0.7055 3.95
99a -6.7112 122a 1.1382 5.56
100a -6.6916 117a 0.7706 2.77
100a -6.6916 119a 0.9907 10.86
100a -6.6916 121a 1.0294 6.84
100a -6.6916 124a 1.3376 1.47
101a -6.6222 119a 0.9907 2.53
102a -6.2812 126a 1.5516 3.18
103a -6.1267 126a 1.5516 2.89
103a -6.1267 127a 1.7142 38.83

155 singlet∆E (eV): 7.22Osc. strength : 7.90E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.1653 114a 0.5591 1.3
99a -6.7112 114a 0.5591 1.64
99a -6.7112 116a 0.7055 4.48
99a -6.7112 117a 0.7706 1.02
99a -6.7112 119a 0.9907 6.52
99a -6.7112 121a 1.0294 5.75
100a -6.6916 114a 0.5591 1.85
100a -6.6916 116a 0.7055 5.58
100a -6.6916 117a 0.7706 1.31
100a -6.6916 119a 0.9907 12.47

156 singlet∆E (eV): 7.22Osc. strength : 3.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3386 111a 0.0908 16.94
97a -7.3386 113a 0.3605 6.47
97a -7.3386 114a 0.5591 51.93
97a -7.3386 115a 0.6428 1.63
97a -7.3386 116a 0.7055 5.56
97a -7.3386 118a 0.9128 3.96
97a -7.3386 121a 1.0294 2.15
97a -7.3386 122a 1.1382 1.13

157 singlet∆E (eV): 7.23Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5477 108a -0.4433 1.64
96a -7.4107 112a 0.1997 2.25
96a -7.4107 114a 0.5591 1.09
98a -7.1653 115a 0.6428 5.11
99a -6.7112 117a 0.7706 3.22
99a -6.7112 119a 0.9907 8.59
99a -6.7112 121a 1.0294 3.92
99a -6.7112 122a 1.1382 3.23
99a -6.7112 124a 1.3376 1.78
100a -6.6916 116a 0.7055 2.75

158 singlet∆E (eV): 7.24Osc. strength : 2.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5477 108a -0.4433 1.06
96a -7.4107 112a 0.1997 2.31
96a -7.4107 113a 0.3605 1.21
98a -7.1653 115a 0.6428 4.07
98a -7.1653 117a 0.7706 5.64
98a -7.1653 119a 0.9907 2.84
99a -6.7112 116a 0.7055 1.32
99a -6.7112 117a 0.7706 2.8
99a -6.7112 119a 0.9907 7.02
99a -6.7112 121a 1.0294 3.71

159 singlet∆E (eV): 7.27Osc. strength : 4.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5477 108a -0.4433 3.46
97a -7.3386 110a -0.1250 2.72
97a -7.3386 112a 0.1997 1.13
97a -7.3386 113a 0.3605 1.17
97a -7.3386 114a 0.5591 1.41
97a -7.3386 115a 0.6428 58.15
97a -7.3386 116a 0.7055 3.13
97a -7.3386 117a 0.7706 1.33
97a -7.3386 122a 1.1382 1.93
97a -7.3386 123a 1.2431 1.24

160 singlet∆E (eV): 7.27Osc. strength : 6.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5477 108a -0.4433 37.56
93a -8.3690 107a -0.7413 1.27
95a -8.2123 108a -0.4433 1.05
96a -7.4107 112a 0.1997 1.39
98a -7.1653 114a 0.5591 1.18
98a -7.1653 116a 0.7055 1.61
98a -7.1653 117a 0.7706 2.26
98a -7.1653 119a 0.9907 1.35
99a -6.7112 118a 0.9128 1.47
99a -6.7112 119a 0.9907 2.59

161 singlet∆E (eV): 7.28Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5477 108a -0.4433 16.3
94a -8.3191 110a -0.1250 1.89
96a -7.4107 112a 0.1997 2.69
96a -7.4107 113a 0.3605 1.73
97a -7.3386 115a 0.6428 12.22
98a -7.1653 114a 0.5591 3.39
98a -7.1653 115a 0.6428 6.01
99a -6.7112 115a 0.6428 1.57
99a -6.7112 119a 0.9907 1.04
99a -6.7112 120a 1.0132 2.57

162 singlet∆E (eV): 7.28Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5477 108a -0.4433 3.04
94a -8.3191 110a -0.1250 2.13
96a -7.4107 112a 0.1997 2.35
96a -7.4107 114a 0.5591 1.23
97a -7.3386 115a 0.6428 2.46
98a -7.1653 114a 0.5591 3.57
98a -7.1653 115a 0.6428 6.15
99a -6.7112 115a 0.6428 2.22
99a -6.7112 118a 0.9128 1.59
99a -6.7112 119a 0.9907 1.03

163 singlet∆E (eV): 7.29Osc. strength : 7.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5477 108a -0.4433 9.34
94a -8.3191 110a -0.1250 1.04
99a -6.7112 114a 0.5591 1.01
99a -6.7112 115a 0.6428 2.78
99a -6.7112 118a 0.9128 11.98
99a -6.7112 119a 0.9907 1.02
99a -6.7112 121a 1.0294 16.84
99a -6.7112 122a 1.1382 6.89
99a -6.7112 123a 1.2431 2.27
99a -6.7112 124a 1.3376 2.52

164 singlet∆E (eV): 7.30Osc. strength : 7.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3191 110a -0.1250 1.02
96a -7.4107 113a 0.3605 2.97
96a -7.4107 121a 1.0294 1.01
98a -7.1653 116a 0.7055 6.22
98a -7.1653 119a 0.9907 1.31
98a -7.1653 121a 1.0294 2.77
99a -6.7112 117a 0.7706 2.94
99a -6.7112 118a 0.9128 9.83
99a -6.7112 119a 0.9907 1.67
99a -6.7112 120a 1.0132 3.88

165 singlet∆E (eV): 7.30Osc. strength : 6.57E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4107 113a 0.3605 2.84
96a -7.4107 114a 0.5591 1.26
96a -7.4107 118a 0.9128 1.27
96a -7.4107 121a 1.0294 1.72
98a -7.1653 116a 0.7055 8.48
98a -7.1653 119a 0.9907 1.53
98a -7.1653 121a 1.0294 2.76
99a -6.7112 117a 0.7706 1.14
99a -6.7112 118a 0.9128 15.83
99a -6.7112 120a 1.0132 4.14

166 singlet∆E (eV): 7.31Osc. strength : 1.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5477 108a -0.4433 2.07
96a -7.4107 114a 0.5591 3.89
96a -7.4107 116a 0.7055 4.45
96a -7.4107 118a 0.9128 1.93
98a -7.1653 112a 0.1997 1.74
98a -7.1653 114a 0.5591 1.16
98a -7.1653 116a 0.7055 13.05
98a -7.1653 117a 0.7706 26.34
98a -7.1653 118a 0.9128 2.71
98a -7.1653 122a 1.1382 1.09

167 singlet∆E (eV): 7.32Osc. strength : 9.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5477 108a -0.4433 1.03
98a -7.1653 114a 0.5591 1.17
98a -7.1653 116a 0.7055 1.99
98a -7.1653 118a 0.9128 2.21
99a -6.7112 118a 0.9128 4.64
99a -6.7112 120a 1.0132 1.32
100a -6.6916 117a 0.7706 1.35
100a -6.6916 118a 0.9128 2.26
100a -6.6916 120a 1.0132 1.41
100a -6.6916 121a 1.0294 6.32

168 singlet∆E (eV): 7.32Osc. strength : 4.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5477 108a -0.4433 1.9
94a -8.3191 110a -0.1250 2.17
98a -7.1653 114a 0.5591 1.06
98a -7.1653 115a 0.6428 2.4
98a -7.1653 117a 0.7706 1.65
98a -7.1653 118a 0.9128 2.71
99a -6.7112 118a 0.9128 3.03
99a -6.7112 120a 1.0132 1.05
99a -6.7112 121a 1.0294 3.23
100a -6.6916 118a 0.9128 3.87

169 singlet∆E (eV): 7.33Osc. strength : 1.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3191 110a -0.1250 2.41
96a -7.4107 113a 0.3605 1.6
96a -7.4107 117a 0.7706 1.88
98a -7.1653 115a 0.6428 3.24
98a -7.1653 116a 0.7055 2.9
98a -7.1653 117a 0.7706 6.11
98a -7.1653 118a 0.9128 4.1
98a -7.1653 120a 1.0132 1.07
99a -6.7112 122a 1.1382 4.95
100a -6.6916 118a 0.9128 2.7

170 singlet∆E (eV): 7.34Osc. strength : 5.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2123 110a -0.1250 7.33
96a -7.4107 113a 0.3605 3.25
96a -7.4107 118a 0.9128 1.02
98a -7.1653 115a 0.6428 1.16
98a -7.1653 116a 0.7055 4.31
98a -7.1653 117a 0.7706 8.67
98a -7.1653 120a 1.0132 5.22
98a -7.1653 121a 1.0294 1.12
101a -6.6222 122a 1.1382 2.97
101a -6.6222 123a 1.2431 6.54

171 singlet∆E (eV): 7.34Osc. strength : 9.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3191 110a -0.1250 8.16
94a -8.3191 111a 0.0908 1.38
94a -8.3191 113a 0.3605 2.21
95a -8.2123 110a -0.1250 24.4
96a -7.4107 113a 0.3605 2.07
98a -7.1653 117a 0.7706 6.28
98a -7.1653 120a 1.0132 1.65
99a -6.7112 118a 0.9128 2.7
99a -6.7112 122a 1.1382 2.72
100a -6.6916 118a 0.9128 2.01

172 singlet∆E (eV): 7.35Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2123 110a -0.1250 17.61
96a -7.4107 118a 0.9128 1.31
98a -7.1653 118a 0.9128 2.46
98a -7.1653 119a 0.9907 3.06
98a -7.1653 121a 1.0294 2.66
99a -6.7112 117a 0.7706 1.86
99a -6.7112 121a 1.0294 4.09
99a -6.7112 122a 1.1382 4.69
100a -6.6916 118a 0.9128 1.5
100a -6.6916 122a 1.1382 4.91

173 singlet∆E (eV): 7.36Osc. strength : 2.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5477 108a -0.4433 3.23
93a -8.3690 111a 0.0908 1.3
94a -8.3191 110a -0.1250 27.4
95a -8.2123 110a -0.1250 19.4
95a -8.2123 111a 0.0908 2.21
95a -8.2123 113a 0.3605 2.27
96a -7.4107 114a 0.5591 1.09
98a -7.1653 120a 1.0132 2.7
101a -6.6222 124a 1.3376 1.62
101a -6.6222 126a 1.5516 2.74

174 singlet∆E (eV): 7.36Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6860 105a -0.9488 1.07
92a -8.5477 108a -0.4433 2.07
94a -8.3191 110a -0.1250 18.05
98a -7.1653 115a 0.6428 3.41
98a -7.1653 116a 0.7055 4.01
98a -7.1653 120a 1.0132 3.1
99a -6.7112 122a 1.1382 3.93
100a -6.6916 122a 1.1382 2.26
101a -6.6222 123a 1.2431 5.48
101a -6.6222 124a 1.3376 1.54

175 singlet∆E (eV): 7.37Osc. strength : 2.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3191 110a -0.1250 5.35
95a -8.2123 110a -0.1250 2.24
96a -7.4107 116a 0.7055 2.29
96a -7.4107 117a 0.7706 1.57
96a -7.4107 121a 1.0294 1.9
97a -7.3386 109a -0.2218 1.02
98a -7.1653 116a 0.7055 3
98a -7.1653 117a 0.7706 2.96
98a -7.1653 118a 0.9128 11.01
98a -7.1653 119a 0.9907 1.24

176 singlet∆E (eV): 7.39Osc. strength : 2.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5477 111a 0.0908 7.34
93a -8.3690 110a -0.1250 58.16
93a -8.3690 112a 0.1997 1.53
94a -8.3191 111a 0.0908 2.6
96a -7.4107 116a 0.7055 1.1
96a -7.4107 117a 0.7706 1.15
98a -7.1653 113a 0.3605 4.01
98a -7.1653 115a 0.6428 3.29
99a -6.7112 122a 1.1382 1.05
99a -6.7112 123a 1.2431 1.13

177 singlet∆E (eV): 7.39Osc. strength : 1.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2123 110a -0.1250 1.53
98a -7.1653 116a 0.7055 1.01
98a -7.1653 117a 0.7706 1.41
98a -7.1653 118a 0.9128 2.32
98a -7.1653 119a 0.9907 1.43
98a -7.1653 120a 1.0132 4.57
99a -6.7112 121a 1.0294 1.9
99a -6.7112 122a 1.1382 1.55
99a -6.7112 123a 1.2431 5.46
100a -6.6916 121a 1.0294 1

178 singlet∆E (eV): 7.39Osc. strength : 1.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5477 108a -0.4433 1.21
93a -8.3690 110a -0.1250 2.23
96a -7.4107 111a 0.0908 1.04
96a -7.4107 113a 0.3605 1.56
96a -7.4107 116a 0.7055 2.48
96a -7.4107 118a 0.9128 4.87
96a -7.4107 119a 0.9907 1.03
96a -7.4107 122a 1.1382 1.36
98a -7.1653 115a 0.6428 3.85
98a -7.1653 116a 0.7055 4.94

179 singlet∆E (eV): 7.40Osc. strength : 7.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4107 114a 0.5591 1.31
98a -7.1653 115a 0.6428 4.99
98a -7.1653 116a 0.7055 2.28
98a -7.1653 119a 0.9907 3.99
98a -7.1653 120a 1.0132 1
98a -7.1653 121a 1.0294 1.17
98a -7.1653 122a 1.1382 2.11
99a -6.7112 120a 1.0132 2.23
99a -6.7112 121a 1.0294 5.4
99a -6.7112 122a 1.1382 1.89

180 singlet∆E (eV): 7.42Osc. strength : 9.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4107 114a 0.5591 8.15
96a -7.4107 115a 0.6428 3.6
96a -7.4107 116a 0.7055 2.39
96a -7.4107 117a 0.7706 4.02
98a -7.1653 114a 0.5591 3.97
98a -7.1653 117a 0.7706 2.25
98a -7.1653 118a 0.9128 1.44
98a -7.1653 119a 0.9907 1.54
98a -7.1653 121a 1.0294 1.12
101a -6.6222 123a 1.2431 5.43

181 singlet∆E (eV): 7.43Osc. strength : 3.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.3690 110a -0.1250 3.63
96a -7.4107 114a 0.5591 38.79
96a -7.4107 115a 0.6428 1.85
96a -7.4107 119a 0.9907 2.8
96a -7.4107 121a 1.0294 2.78
98a -7.1653 114a 0.5591 3.83
98a -7.1653 115a 0.6428 3.49
98a -7.1653 118a 0.9128 2.24
98a -7.1653 120a 1.0132 1.49
98a -7.1653 121a 1.0294 1.02

182 singlet∆E (eV): 7.44Osc. strength : 7.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6860 107a -0.7413 2.11
91a -8.6860 108a -0.4433 79.7
95a -8.2123 108a -0.4433 7.19

183 singlet∆E (eV): 7.46Osc. strength : 2.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4107 115a 0.6428 3.38
96a -7.4107 117a 0.7706 3.72
96a -7.4107 119a 0.9907 1.56
98a -7.1653 115a 0.6428 2.45
98a -7.1653 120a 1.0132 1.84
99a -6.7112 119a 0.9907 3.38
99a -6.7112 122a 1.1382 3.12
99a -6.7112 123a 1.2431 12.06
99a -6.7112 125a 1.4128 2.77
99a -6.7112 130a 1.8487 1.81

184 singlet∆E (eV): 7.46Osc. strength : 3.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4107 117a 0.7706 3.28
98a -7.1653 116a 0.7055 1.64
98a -7.1653 117a 0.7706 1.43
98a -7.1653 118a 0.9128 2.31
98a -7.1653 122a 1.1382 1.74
101a -6.6222 124a 1.3376 23.19
101a -6.6222 125a 1.4128 23.43
102a -6.2812 128a 1.7521 1.26
102a -6.2812 130a 1.8487 1.07
103a -6.1267 129a 1.7956 11.58

185 singlet∆E (eV): 7.47Osc. strength : 1.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5477 110a -0.1250 3.01
93a -8.3690 111a 0.0908 1.56
96a -7.4107 115a 0.6428 7.79
96a -7.4107 117a 0.7706 2.42
96a -7.4107 119a 0.9907 1.48
98a -7.1653 115a 0.6428 2.65
98a -7.1653 119a 0.9907 1.11
98a -7.1653 120a 1.0132 8.25
99a -6.7112 119a 0.9907 2.25
99a -6.7112 123a 1.2431 5.11

186 singlet∆E (eV): 7.47Osc. strength : 1.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.3690 110a -0.1250 4.32
96a -7.4107 115a 0.6428 1.69
96a -7.4107 116a 0.7055 10.98
96a -7.4107 117a 0.7706 23.27
98a -7.1653 113a 0.3605 1.38
98a -7.1653 115a 0.6428 1.4
98a -7.1653 122a 1.1382 7.26
98a -7.1653 123a 1.2431 1.7
99a -6.7112 123a 1.2431 1.84
101a -6.6222 125a 1.4128 9.66

187 singlet∆E (eV): 7.49Osc. strength : 7.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.3478 109a -0.2218 1.51
91a -8.6860 109a -0.2218 1.24
91a -8.6860 110a -0.1250 2.17
92a -8.5477 109a -0.2218 2
92a -8.5477 110a -0.1250 31.53
92a -8.5477 112a 0.1997 1.01
93a -8.3690 111a 0.0908 20
94a -8.3191 109a -0.2218 2.74
94a -8.3191 111a 0.0908 2.88
95a -8.2123 109a -0.2218 1.54

188 singlet∆E (eV): 7.50Osc. strength : 4.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.5789 109a -0.2218 1.34
90a -9.3478 109a -0.2218 8.86
91a -8.6860 109a -0.2218 5.34
92a -8.5477 109a -0.2218 2.9
92a -8.5477 110a -0.1250 4.64
93a -8.3690 111a 0.0908 2.41
94a -8.3191 109a -0.2218 10.1
95a -8.2123 109a -0.2218 6.81
97a -7.3386 114a 0.5591 2.72
97a -7.3386 116a 0.7055 24.74

189 singlet∆E (eV): 7.51Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.5789 109a -0.2218 1.2
90a -9.3478 109a -0.2218 10.03
91a -8.6860 109a -0.2218 3.78
92a -8.5477 109a -0.2218 2.2
92a -8.5477 110a -0.1250 1.29
94a -8.3191 109a -0.2218 7.24
95a -8.2123 109a -0.2218 2.37
97a -7.3386 113a 0.3605 3.66
97a -7.3386 116a 0.7055 10.45
97a -7.3386 117a 0.7706 17.18

190 singlet∆E (eV): 7.51Osc. strength : 7.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4107 114a 0.5591 9.89
96a -7.4107 115a 0.6428 14.14
96a -7.4107 116a 0.7055 14.49
96a -7.4107 119a 0.9907 1.67
96a -7.4107 120a 1.0132 1.01
98a -7.1653 115a 0.6428 1.51
98a -7.1653 119a 0.9907 6.78
98a -7.1653 122a 1.1382 1.08
101a -6.6222 126a 1.5516 1.13
102a -6.2812 127a 1.7142 4.46

191 singlet∆E (eV): 7.52Osc. strength : 6.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5477 110a -0.1250 1.77
96a -7.4107 115a 0.6428 21.09
96a -7.4107 116a 0.7055 3.36
96a -7.4107 117a 0.7706 2.64
96a -7.4107 119a 0.9907 1.69
96a -7.4107 120a 1.0132 1.26
98a -7.1653 114a 0.5591 2.44
98a -7.1653 115a 0.6428 2.77
98a -7.1653 118a 0.9128 2.89
98a -7.1653 120a 1.0132 3.4

192 singlet∆E (eV): 7.53Osc. strength : 5.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.5789 109a -0.2218 1.64
90a -9.3478 109a -0.2218 25.31
95a -8.2123 109a -0.2218 1.39
96a -7.4107 117a 0.7706 2.44
97a -7.3386 113a 0.3605 2.77
97a -7.3386 116a 0.7055 5.91
97a -7.3386 117a 0.7706 4.4
97a -7.3386 119a 0.9907 6.76
97a -7.3386 121a 1.0294 3.14
97a -7.3386 123a 1.2431 1.79

193 singlet∆E (eV): 7.53Osc. strength : 2.06E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.3478 109a -0.2218 2.55
92a -8.5477 110a -0.1250 1.07
96a -7.4107 115a 0.6428 4.51
96a -7.4107 116a 0.7055 2.9
96a -7.4107 117a 0.7706 3.7
98a -7.1653 121a 1.0294 1.16
99a -6.7112 119a 0.9907 1.1
99a -6.7112 120a 1.0132 1.06
99a -6.7112 123a 1.2431 4.24
99a -6.7112 124a 1.3376 2.24

194 singlet∆E (eV): 7.54Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.3478 109a -0.2218 3.58
96a -7.4107 116a 0.7055 2.24
96a -7.4107 120a 1.0132 1.54
97a -7.3386 117a 0.7706 1.78
98a -7.1653 118a 0.9128 1.05
98a -7.1653 120a 1.0132 1.73
99a -6.7112 120a 1.0132 2.65
99a -6.7112 121a 1.0294 1.87
99a -6.7112 122a 1.1382 3.17
99a -6.7112 123a 1.2431 7.87

195 singlet∆E (eV): 7.54Osc. strength : 4.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.3478 109a -0.2218 10.94
95a -8.2123 109a -0.2218 1.23
96a -7.4107 114a 0.5591 1.72
96a -7.4107 115a 0.6428 1.11
96a -7.4107 116a 0.7055 4.19
96a -7.4107 117a 0.7706 7.17
96a -7.4107 122a 1.1382 1.6
97a -7.3386 113a 0.3605 1.03
97a -7.3386 117a 0.7706 2.53
97a -7.3386 119a 0.9907 2.11

196 singlet∆E (eV): 7.55Osc. strength : 1.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.3478 109a -0.2218 1.01
98a -7.1653 120a 1.0132 1.36
99a -6.7112 121a 1.0294 1.96
99a -6.7112 122a 1.1382 3.89
99a -6.7112 123a 1.2431 1.52
99a -6.7112 124a 1.3376 14.91
100a -6.6916 124a 1.3376 18.48
101a -6.6222 124a 1.3376 2.33
102a -6.2812 130a 1.8487 27.42
102a -6.2812 131a 2.0358 1.26

197 singlet∆E (eV): 7.56Osc. strength : 2.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4107 116a 0.7055 5.39
96a -7.4107 120a 1.0132 1.18
98a -7.1653 118a 0.9128 1.06
98a -7.1653 119a 0.9907 2.63
98a -7.1653 120a 1.0132 3.29
100a -6.6916 123a 1.2431 1.1
101a -6.6222 124a 1.3376 2.96
101a -6.6222 129a 1.7956 1.44
102a -6.2812 128a 1.7521 1.03
102a -6.2812 129a 1.7956 1.43

198 singlet∆E (eV): 7.56Osc. strength : 6.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.0950 105a -0.9488 1.72
90a -9.3478 109a -0.2218 1.88
91a -8.6860 105a -0.9488 2.3
91a -8.6860 109a -0.2218 1.43
94a -8.3191 109a -0.2218 2.42
97a -7.3386 109a -0.2218 1.82
98a -7.1653 120a 1.0132 1.17
101a -6.6222 125a 1.4128 4.65
102a -6.2812 125a 1.4128 1.54
102a -6.2812 128a 1.7521 1.06

199 singlet∆E (eV): 7.59Osc. strength : 3.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.3478 109a -0.2218 18.58
91a -8.6860 109a -0.2218 3.78
94a -8.3191 109a -0.2218 41.04
94a -8.3191 110a -0.1250 1.05
97a -7.3386 113a 0.3605 1.4
97a -7.3386 116a 0.7055 2.01
97a -7.3386 117a 0.7706 3.23
97a -7.3386 119a 0.9907 4.5
97a -7.3386 121a 1.0294 1.21
102a -6.2812 131a 2.0358 7.08

200 singlet∆E (eV): 7.59Osc. strength : 3.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3191 109a -0.2218 1.8
99a -6.7112 120a 1.0132 3.68
99a -6.7112 121a 1.0294 1.16
99a -6.7112 123a 1.2431 1.23
99a -6.7112 124a 1.3376 13.76
99a -6.7112 126a 1.5516 8.27
99a -6.7112 130a 1.8487 2.56
100a -6.6916 119a 0.9907 1.02
100a -6.6916 120a 1.0132 4.7
100a -6.6916 121a 1.0294 2.27

Final results

Total Energy -1931.54713628 Eh
Final Single Point Energy -1931.45513374
CPCM Dielectric -0.06966366 Eh
Nuclear Repulsion 2698.15298123 Eh

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