GENERAL INFO

Title: /Principal_dataset/3m 3m-f-cation_water__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328613
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C17H18N6O2S2
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 2

Bond distances

Atom1 Atom2 Distance
S1 C15 1.648275
S2 C13 1.649098
N3 H21 1.064131
N3 H20 1.023873
N3 C16 1.440169
N3 H30 1.027547
N4 H29 1.028544
N4 H23 1.024313
N4 C10 1.438207
N4 H22 1.061890
O5 C19 1.231048
O6 C9 1.232246
C7 H24 1.091877
C7 C8 1.510143
C7 C18 1.505169
C7 C43 1.509593
C8 C10 1.346419
C8 C9 1.443938
C9 N11 1.370879
C10 N12 1.352920
N11 H28 1.014460
N11 C13 1.359096
N12 H27 1.014540
N12 C13 1.360207
N14 H26 1.015319
N14 C16 1.351814
N14 C15 1.361361
C15 N17 1.358656
C16 C18 1.347727
N17 H25 1.014577
N17 C19 1.372868
C18 C19 1.443332
C31 C33 1.396378
C31 C32 1.386466
C31 H38 1.085147
C32 H39 1.084107
C32 C36 1.387012
C33 C34 1.398636
C33 C37 1.460041
C34 C35 1.383365
C34 H42 1.084015
C35 H41 1.084308
C35 C36 1.391012
C36 H40 1.084018
C37 H44 1.088854
C37 C43 1.332621
C43 H45 1.084210

Solvation input

CPCM Dielectric -0.38900865Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
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 -1932.37812504 Eh
Nuclear Repulsion 2760.59681369 Eh
Electronic Energy -4692.97493873 Eh
One Electron Energy -8080.06630430 Eh
Two Electron Energy 3387.09136558 Eh
Potential Energy -3857.35122613 Eh
Kinetic Energy 1924.97310110 Eh
Virial Ratio 2.00384682

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 6.99336 -6.86664 0.12672
y -1.30047 -0.91312 -2.21359
z 20.22819 -20.53409 -0.30590
μ [Debye] 5.68909

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 -71.014594 0.00 0 0.0000
1 singlet -70.877526 3.73 30083 332.417 1.85E-02 -3.62E-01 2.15E-01 1.58E-01 4.50E-01
2 singlet -70.876467 3.76 30315 329.870 5.93E-03 -2.13E-01 1.35E-01 2.79E-02 2.53E-01
3 singlet -70.876264 3.76 30360 329.384 9.07E-03 2.63E-01 -1.61E-01 -5.50E-02 3.13E-01
4 singlet -70.867997 3.99 32174 310.812 5.83E-02 -2.47E-01 2.96E-02 -7.31E-01 7.72E-01
5 singlet -70.865070 4.07 32817 304.727 2.61E-01 1.17 -7.45E-01 -8.24E-01 1.61
6 singlet -70.859534 4.22 34032 293.848 1.64E-02 2.35E-01 -1.18E-01 2.99E-01 3.99E-01
7 singlet -70.859045 4.23 34139 292.923 1.55E-03 -1.05E-01 3.48E-02 -5.26E-02 1.22E-01
8 singlet -70.858217 4.26 34321 291.373 6.16E-04 -2.00E-02 4.83E-03 7.40E-02 7.69E-02
9 singlet -70.852448 4.41 35587 281.006 2.73E-02 -1.44E-01 -9.91E-03 -4.81E-01 5.03E-01
10 singlet -70.850168 4.47 36087 277.110 1.65E-01 -1.15 -5.19E-04 -4.28E-01 1.23
11 singlet -70.848270 4.53 36504 273.946 2.67E-02 4.66E-01 3.51E-02 -1.47E-01 4.90E-01
12 singlet -70.847896 4.54 36586 273.332 2.63E-01 7.22E-01 6.91E-03 1.36 1.54
13 singlet -70.847512 4.55 36670 272.704 1.24E-02 -2.44E-01 2.59E-02 -2.25E-01 3.34E-01
14 singlet -70.845280 4.61 37160 269.109 7.62E-04 -2.23E-02 3.75E-02 6.95E-02 8.21E-02
15 singlet -70.840889 4.73 38124 262.307 4.50E-03 3.13E-02 -2.01E-02 -1.93E-01 1.97E-01
16 singlet -70.837944 4.81 38770 257.933 4.71E-01 1.19E-01 2.62E-01 1.98 2.00
17 singlet -70.836951 4.83 38988 256.492 5.23E-01 -1.86 3.10E-01 9.18E-01 2.10
18 singlet -70.835081 4.88 39398 253.820 1.31E-01 3.72E-01 1.52E-01 9.68E-01 1.04
19 singlet -70.830759 5.00 40347 247.852 3.69E-02 -2.07E-01 -2.90E-01 -4.17E-01 5.49E-01
20 singlet -70.828541 5.06 40834 244.897 3.25E-02 1.51E-01 6.74E-03 4.89E-01 5.12E-01
21 singlet -70.827941 5.08 40966 244.110 1.34E-03 -9.82E-02 -3.19E-02 1.22E-02 1.03E-01
22 singlet -70.827025 5.10 41167 242.918 2.28E-01 1.05 -2.78E-01 -7.98E-01 1.35
23 singlet -70.826808 5.11 41214 242.637 2.57E-03 9.10E-02 -3.50E-02 1.05E-01 1.43E-01
24 singlet -70.826122 5.13 41365 241.754 1.53E-01 3.51E-01 1.21E-02 1.04 1.10
25 singlet -70.823656 5.20 41906 238.633 1.09E-01 3.90E-01 -7.81E-01 3.16E-01 9.28E-01
26 singlet -70.820610 5.28 42574 234.885 4.55E-03 -8.59E-02 1.66E-01 5.21E-03 1.87E-01
27 singlet -70.818720 5.33 42989 232.618 2.45E-03 9.81E-02 -7.96E-02 5.33E-02 1.37E-01
28 singlet -70.817685 5.36 43216 231.396 6.70E-02 -7.06E-01 1.02E-01 -3.53E-02 7.14E-01
29 singlet -70.815197 5.43 43763 228.508 7.83E-05 -7.38E-03 -1.15E-02 2.00E-02 2.42E-02
30 singlet -70.812711 5.49 44308 225.695 6.72E-03 1.44E-01 1.60E-01 5.79E-02 2.23E-01
31 singlet -70.812180 5.51 44425 225.103 4.05E-03 -2.84E-02 -2.64E-02 1.68E-01 1.73E-01
32 singlet -70.810705 5.55 44748 223.474 2.45E-03 9.08E-02 9.71E-02 1.98E-02 1.34E-01
33 singlet -70.810141 5.56 44872 222.858 2.69E-03 9.91E-02 8.11E-02 -5.76E-02 1.40E-01
34 singlet -70.808913 5.60 45142 221.527 1.71E-03 2.28E-02 1.82E-02 1.08E-01 1.11E-01
35 singlet -70.807665 5.63 45415 220.192 2.93E-03 -8.32E-02 9.29E-02 -7.54E-02 1.45E-01
36 singlet -70.801116 5.81 46853 213.436 1.61E-02 2.43E-03 -1.13E-01 3.17E-01 3.37E-01
37 singlet -70.798817 5.87 47357 211.162 1.51E-02 -5.26E-02 2.90E-01 1.35E-01 3.24E-01
38 singlet -70.798401 5.88 47449 210.756 4.79E-02 -4.23E-01 5.92E-02 3.87E-01 5.76E-01
39 singlet -70.797383 5.91 47672 209.768 4.97E-03 4.64E-03 -8.78E-02 1.63E-01 1.85E-01
40 singlet -70.797055 5.92 47744 209.451 1.98E-02 1.85E-01 1.88E-01 2.58E-01 3.69E-01
41 singlet -70.796879 5.92 47783 209.282 1.45E-01 3.88E-01 7.76E-01 -4.98E-01 1.00
42 singlet -70.796526 5.93 47860 208.944 2.13E-01 -8.03E-02 -1.32E-02 1.20 1.21
43 singlet -70.795324 5.97 48124 207.798 3.06E-02 -2.71E-01 -8.44E-02 3.59E-01 4.58E-01
44 singlet -70.794029 6.00 48408 206.578 1.09E-02 1.81E-01 -3.98E-02 1.99E-01 2.72E-01
45 singlet -70.790086 6.11 49274 202.950 4.16E-02 3.67E-01 -3.42E-01 -1.61E-01 5.27E-01
46 singlet -70.788337 6.16 49657 201.382 8.72E-03 1.45E-01 -7.97E-02 1.74E-01 2.40E-01
47 singlet -70.788234 6.16 49680 201.290 3.99E-03 -3.15E-02 -3.91E-02 1.54E-01 1.62E-01
48 singlet -70.787198 6.19 49908 200.373 1.28E-02 -1.90E-02 1.01E-01 -2.72E-01 2.91E-01
49 singlet -70.786203 6.21 50126 199.500 1.14E-02 -1.27E-01 1.17E-01 2.12E-01 2.74E-01
50 singlet -70.785476 6.23 50285 198.867 4.64E-02 1.45E-01 4.33E-02 -5.30E-01 5.51E-01
51 singlet -70.784710 6.26 50454 198.204 9.73E-02 -1.70E-01 6.26E-01 4.61E-01 7.96E-01
52 singlet -70.784126 6.27 50582 197.702 9.56E-02 2.11E-01 -7.20E-01 -2.42E-01 7.89E-01
53 singlet -70.781933 6.33 51063 195.839 6.30E-03 -5.85E-02 1.31E-01 -1.41E-01 2.01E-01
54 singlet -70.781465 6.34 51166 195.445 6.15E-04 -3.24E-02 5.24E-02 -1.23E-02 6.29E-02
55 singlet -70.780664 6.37 51342 194.776 6.92E-03 1.28E-03 -9.46E-02 1.88E-01 2.10E-01
56 singlet -70.779506 6.40 51596 193.816 8.79E-02 1.11E-01 -5.95E-01 -4.40E-01 7.49E-01
57 singlet -70.779223 6.40 51658 193.584 1.79E-01 1.20E-01 -9.26E-01 -5.18E-01 1.06
58 singlet -70.778642 6.42 51785 193.106 1.29E-02 4.05E-02 2.78E-01 5.63E-02 2.86E-01
59 singlet -70.778274 6.43 51866 192.806 1.71E-02 2.37E-03 -3.00E-01 -1.35E-01 3.29E-01
60 singlet -70.777923 6.44 51943 192.520 8.21E-03 -1.58E-01 1.05E-01 -1.25E-01 2.28E-01
61 singlet -70.777614 6.45 52011 192.269 1.00E-02 -2.42E-01 -6.62E-02 -2.13E-02 2.52E-01
62 singlet -70.777559 6.45 52023 192.224 3.30E-02 1.60E-01 3.57E-01 2.35E-01 4.57E-01
63 singlet -70.777431 6.45 52051 192.121 1.52E-02 8.68E-03 -1.80E-02 -3.09E-01 3.10E-01
64 singlet -70.776769 6.47 52196 191.586 2.78E-02 -2.14E-01 3.59E-01 2.59E-02 4.19E-01
65 singlet -70.776445 6.48 52267 191.326 1.69E-02 -9.83E-02 -2.61E-01 -1.69E-01 3.26E-01
66 singlet -70.776216 6.49 52318 191.142 1.09E-01 -9.52E-02 7.79E-01 2.68E-01 8.29E-01
67 singlet -70.776062 6.49 52352 191.018 9.11E-03 1.11E-01 2.01E-01 -6.43E-02 2.39E-01
68 singlet -70.775607 6.50 52451 190.655 1.32E-02 9.74E-02 2.28E-02 -2.70E-01 2.88E-01
69 singlet -70.774553 6.53 52683 189.817 7.97E-02 -3.86E-01 1.94E-01 -5.57E-01 7.05E-01
70 singlet -70.772987 6.57 53026 188.587 5.92E-03 -7.74E-02 1.17E-01 1.30E-01 1.91E-01
71 singlet -70.772575 6.59 53117 188.266 2.25E-01 -4.36E-01 -3.40E-01 -1.04 1.18
72 singlet -70.772343 6.59 53168 188.086 4.19E-02 2.56E-01 -4.33E-01 -7.92E-02 5.09E-01
73 singlet -70.771886 6.60 53268 187.732 6.34E-02 -5.22E-02 -4.94E-01 -3.79E-01 6.26E-01
74 singlet -70.770795 6.63 53508 186.891 2.95E-02 1.30E-01 3.72E-02 4.04E-01 4.26E-01
75 singlet -70.770393 6.64 53596 186.584 1.53E-02 1.99E-01 -1.81E-01 -1.47E-01 3.07E-01
76 singlet -70.769880 6.66 53708 186.192 2.44E-03 1.44E-03 5.19E-04 -1.22E-01 1.22E-01
77 singlet -70.769158 6.68 53867 185.645 2.86E-03 7.80E-02 -1.02E-01 -3.12E-02 1.32E-01
78 singlet -70.768964 6.68 53909 185.498 1.24E-03 -3.69E-02 2.97E-02 7.31E-02 8.72E-02
79 singlet -70.768942 6.68 53914 185.482 1.40E-03 -4.61E-02 -7.09E-02 3.75E-02 9.25E-02
80 singlet -70.768396 6.70 54034 185.070 2.31E-02 -2.19E-02 2.78E-02 3.74E-01 3.75E-01
81 singlet -70.767516 6.72 54227 184.411 5.31E-03 1.26E-01 7.50E-02 1.03E-01 1.79E-01
82 singlet -70.766834 6.74 54377 183.903 1.00E-02 -5.59E-02 4.25E-02 2.36E-01 2.46E-01
83 singlet -70.766287 6.76 54497 183.498 2.88E-04 2.36E-02 1.06E-02 3.26E-02 4.17E-02
84 singlet -70.766242 6.76 54507 183.465 5.71E-03 5.15E-02 1.73E-01 -4.12E-02 1.85E-01
85 singlet -70.765628 6.77 54642 183.012 2.18E-02 -2.30E-01 2.77E-01 -3.74E-02 3.62E-01
86 singlet -70.765205 6.79 54734 182.703 4.41E-02 -1.11E-01 -3.25E-01 -3.83E-01 5.15E-01
87 singlet -70.764752 6.80 54834 182.371 8.52E-03 -7.84E-02 -1.57E-01 -1.41E-01 2.26E-01
88 singlet -70.764577 6.80 54872 182.243 6.51E-04 -2.66E-02 1.70E-02 5.39E-02 6.25E-02
89 singlet -70.764120 6.82 54973 181.911 3.09E-04 3.53E-02 -1.79E-02 1.68E-02 4.30E-02
90 singlet -70.762606 6.86 55305 180.818 1.02E-02 -3.86E-02 -2.33E-01 -7.04E-02 2.46E-01
91 singlet -70.760611 6.91 55743 179.398 2.14E-02 -2.75E-01 -2.08E-01 8.62E-02 3.56E-01
92 singlet -70.760582 6.91 55749 179.377 5.43E-02 -2.58E-01 1.43E-01 -4.83E-01 5.66E-01
93 singlet -70.759704 6.94 55942 178.760 5.25E-03 -3.25E-02 2.59E-02 1.70E-01 1.75E-01
94 singlet -70.759384 6.94 56012 178.535 7.99E-04 7.36E-03 2.00E-03 -6.81E-02 6.85E-02
95 singlet -70.759196 6.95 56053 178.404 9.25E-03 -1.91E-01 -2.99E-02 -1.29E-01 2.33E-01
96 singlet -70.758747 6.96 56152 178.091 2.09E-02 2.65E-01 -2.27E-01 -2.32E-02 3.50E-01
97 singlet -70.758625 6.97 56179 178.005 4.55E-03 1.09E-01 -1.18E-01 -2.29E-02 1.63E-01
98 singlet -70.758469 6.97 56213 177.897 1.27E-02 1.96E-01 -9.44E-02 1.66E-01 2.73E-01
99 singlet -70.757908 6.98 56336 177.508 1.35E-02 -9.71E-02 -2.28E-01 -1.31E-01 2.81E-01
100 singlet -70.757571 6.99 56410 177.276 6.40E-03 -1.41E-01 -1.01E-01 -8.52E-02 1.93E-01
101 singlet -70.757249 7.00 56481 177.054 4.17E-03 -1.61E-02 -6.42E-02 -1.41E-01 1.56E-01
102 singlet -70.756367 7.03 56674 176.449 3.03E-03 2.36E-02 7.47E-02 1.07E-01 1.32E-01
103 singlet -70.755951 7.04 56765 176.165 1.87E-02 1.49E-01 2.16E-01 1.98E-01 3.29E-01
104 singlet -70.755510 7.05 56862 175.866 1.05E-02 9.74E-03 2.31E-01 8.69E-02 2.47E-01
105 singlet -70.755467 7.05 56872 175.837 5.01E-03 -1.74E-02 1.12E-01 1.26E-01 1.70E-01
106 singlet -70.755060 7.06 56961 175.561 1.91E-04 -9.36E-03 -2.24E-02 2.27E-02 3.33E-02
107 singlet -70.753916 7.09 57212 174.790 1.84E-02 -2.12E-01 -5.87E-02 2.39E-01 3.25E-01
108 singlet -70.753708 7.10 57258 174.651 7.33E-03 -1.66E-01 -9.36E-03 -1.19E-01 2.05E-01
109 singlet -70.753501 7.10 57303 174.513 2.18E-02 -2.16E-01 -2.61E-01 -1.02E-01 3.54E-01
110 singlet -70.753222 7.11 57364 174.326 5.35E-03 7.04E-02 3.25E-02 1.57E-01 1.75E-01
111 singlet -70.752722 7.13 57474 173.993 2.23E-04 -2.58E-02 -2.28E-02 -9.56E-03 3.57E-02
112 singlet -70.752154 7.14 57599 173.616 1.72E-02 -1.00E-01 7.98E-02 2.86E-01 3.14E-01
113 singlet -70.751803 7.15 57676 173.385 2.03E-03 -4.07E-02 9.98E-02 -2.99E-03 1.07E-01
114 singlet -70.751053 7.17 57840 172.891 4.89E-02 6.33E-02 9.12E-02 5.15E-01 5.27E-01
115 singlet -70.750769 7.18 57903 172.705 1.80E-02 7.34E-02 1.70E-01 -2.61E-01 3.20E-01
116 singlet -70.750223 7.19 58023 172.348 1.11E-03 3.04E-02 -7.13E-02 -1.69E-02 7.94E-02
117 singlet -70.749880 7.20 58098 172.125 5.48E-04 -4.76E-02 -1.52E-02 2.46E-02 5.57E-02
118 singlet -70.749811 7.21 58113 172.080 5.54E-02 4.51E-01 1.34E-01 3.03E-01 5.60E-01
119 singlet -70.748879 7.23 58318 171.476 1.27E-02 -2.07E-01 -1.60E-01 5.50E-02 2.68E-01
120 singlet -70.748374 7.24 58428 171.152 7.62E-03 1.58E-01 -1.27E-01 -3.89E-02 2.07E-01
121 singlet -70.748116 7.25 58485 170.986 2.76E-03 -4.46E-02 3.59E-02 -1.10E-01 1.24E-01
122 singlet -70.747548 7.27 58610 170.622 5.90E-04 -4.53E-02 2.97E-02 -1.92E-02 5.76E-02
123 singlet -70.747489 7.27 58623 170.584 5.01E-04 -2.79E-02 -2.90E-02 3.45E-02 5.31E-02
124 singlet -70.747355 7.27 58652 170.499 6.27E-03 1.20E-02 -1.11E-01 -1.50E-01 1.87E-01
125 singlet -70.747260 7.27 58673 170.438 5.79E-03 1.22E-01 -5.60E-02 -1.19E-01 1.80E-01
126 singlet -70.746989 7.28 58732 170.266 6.65E-03 4.19E-02 -1.71E-01 -7.91E-02 1.93E-01
127 singlet -70.746617 7.29 58814 170.029 7.74E-04 5.34E-02 2.16E-02 3.17E-02 6.58E-02
128 singlet -70.746106 7.31 58926 169.706 4.52E-03 1.09E-01 5.75E-02 9.97E-02 1.58E-01
129 singlet -70.745398 7.33 59082 169.259 4.89E-03 -1.52E-01 2.42E-02 -5.80E-02 1.65E-01
130 singlet -70.744862 7.34 59199 168.923 2.70E-03 7.46E-02 7.67E-02 -5.96E-02 1.22E-01
131 singlet -70.744478 7.35 59283 168.683 3.51E-02 -4.85E-02 -4.37E-01 -3.26E-02 4.41E-01
132 singlet -70.744064 7.36 59374 168.425 1.68E-02 2.93E-01 4.47E-02 -7.08E-02 3.05E-01
133 singlet -70.743904 7.37 59409 168.325 4.16E-03 -7.79E-04 -1.09E-01 -1.05E-01 1.51E-01
134 singlet -70.743739 7.37 59446 168.222 2.07E-03 4.34E-02 3.03E-03 9.80E-02 1.07E-01
135 singlet -70.742812 7.40 59649 167.649 2.74E-03 7.25E-02 9.42E-02 3.17E-02 1.23E-01
136 singlet -70.742650 7.40 59685 167.549 6.72E-03 2.23E-03 -8.56E-02 1.72E-01 1.92E-01
137 singlet -70.742036 7.42 59819 167.172 6.47E-04 2.12E-02 5.55E-02 -5.34E-03 5.97E-02
138 singlet -70.741565 7.43 59923 166.883 7.82E-02 3.40E-01 4.72E-01 -3.00E-01 6.55E-01
139 singlet -70.741228 7.44 59997 166.678 1.51E-03 8.90E-02 1.05E-02 -1.71E-02 9.12E-02
140 singlet -70.740332 7.46 60193 166.133 5.09E-03 2.24E-02 -1.52E-01 -6.48E-02 1.66E-01
141 singlet -70.739566 7.48 60361 165.670 2.81E-02 -3.10E-01 -2.36E-01 2.99E-02 3.91E-01
142 singlet -70.738244 7.52 60652 164.878 2.83E-02 1.29E-02 3.74E-01 1.17E-01 3.92E-01
143 singlet -70.737756 7.53 60759 164.587 7.75E-02 4.06E-01 5.03E-01 -3.44E-02 6.48E-01
144 singlet -70.737618 7.54 60789 164.505 1.15E-02 1.85E-01 -1.66E-01 2.10E-02 2.50E-01
145 singlet -70.737544 7.54 60805 164.461 3.65E-03 -9.62E-02 -5.47E-03 -1.02E-01 1.40E-01
146 singlet -70.737349 7.54 60848 164.346 2.11E-02 2.77E-01 3.19E-02 -1.90E-01 3.37E-01
147 singlet -70.737254 7.55 60869 164.289 2.60E-02 -2.24E-01 -2.84E-01 -9.98E-02 3.75E-01
148 singlet -70.737082 7.55 60907 164.187 3.62E-02 -1.88E-01 -2.63E-01 -3.01E-01 4.42E-01
149 singlet -70.736888 7.56 60949 164.072 1.51E-02 6.24E-02 1.79E-02 2.79E-01 2.86E-01
150 singlet -70.736771 7.56 60975 164.003 9.25E-03 -2.55E-02 -2.51E-02 2.20E-01 2.23E-01
151 singlet -70.736129 7.58 61116 163.625 1.58E-02 -5.55E-02 1.78E-01 -2.24E-01 2.91E-01
152 singlet -70.736003 7.58 61144 163.551 9.94E-04 -2.62E-03 -2.44E-02 6.89E-02 7.32E-02
153 singlet -70.735790 7.59 61190 163.427 8.71E-03 6.50E-02 -2.06E-01 1.30E-03 2.16E-01
154 singlet -70.735466 7.60 61261 163.237 4.81E-03 1.12E-01 8.31E-02 8.00E-02 1.60E-01
155 singlet -70.735138 7.60 61333 163.045 1.18E-02 -1.90E-01 -9.48E-03 1.64E-01 2.51E-01
156 singlet -70.734905 7.61 61385 162.909 2.31E-02 7.35E-02 3.41E-01 4.15E-02 3.52E-01
157 singlet -70.734179 7.63 61544 162.487 2.61E-03 9.01E-02 2.66E-02 -7.16E-02 1.18E-01
158 singlet -70.733946 7.64 61595 162.353 3.47E-03 8.46E-02 -1.06E-01 -1.26E-02 1.36E-01
159 singlet -70.733438 7.65 61707 162.059 5.06E-03 1.21E-01 -1.11E-01 -1.31E-03 1.64E-01
160 singlet -70.733205 7.66 61758 161.925 2.69E-03 -1.72E-02 -1.43E-02 -1.17E-01 1.19E-01
161 singlet -70.732868 7.67 61832 161.731 8.80E-03 1.04E-01 3.99E-02 1.85E-01 2.16E-01
162 singlet -70.732273 7.68 61962 161.391 3.00E-02 3.10E-01 1.04E-01 -2.28E-01 3.99E-01
163 singlet -70.732153 7.69 61989 161.322 5.01E-03 -1.01E-01 -1.02E-01 -7.70E-02 1.63E-01
164 singlet -70.732064 7.69 62008 161.271 9.56E-03 5.07E-02 -3.55E-02 -2.16E-01 2.25E-01
165 singlet -70.731725 7.70 62082 161.078 9.34E-03 4.61E-03 4.50E-02 -2.17E-01 2.22E-01
166 singlet -70.731385 7.71 62157 160.884 1.68E-02 -8.94E-02 -9.34E-02 -2.69E-01 2.98E-01
167 singlet -70.731091 7.71 62222 160.718 8.98E-03 2.00E-01 -4.21E-02 7.34E-02 2.18E-01
168 singlet -70.730342 7.73 62386 160.294 1.86E-02 -3.02E-01 -5.86E-02 -5.92E-02 3.13E-01
169 singlet -70.729995 7.74 62462 160.099 3.71E-03 1.26E-01 9.19E-03 -5.80E-02 1.39E-01
170 singlet -70.729756 7.75 62514 159.965 1.09E-02 4.97E-02 2.26E-01 -6.52E-02 2.40E-01
171 singlet -70.729683 7.75 62531 159.923 5.61E-02 -3.98E-01 -8.46E-02 3.60E-01 5.43E-01
172 singlet -70.729383 7.76 62596 159.755 9.58E-04 2.43E-02 5.20E-02 -4.17E-02 7.09E-02
173 singlet -70.729239 7.76 62628 159.675 3.36E-02 -3.13E-01 -5.51E-02 2.74E-01 4.20E-01
174 singlet -70.728736 7.78 62738 159.394 9.50E-03 1.17E-01 1.41E-01 -1.26E-01 2.23E-01
175 singlet -70.728298 7.79 62834 159.150 1.47E-02 2.71E-01 5.42E-02 -3.26E-02 2.78E-01
176 singlet -70.728117 7.80 62874 159.049 1.28E-02 4.51E-03 -2.12E-01 1.47E-01 2.58E-01
177 singlet -70.727975 7.80 62905 158.971 1.48E-02 -2.45E-01 1.07E-01 7.90E-02 2.79E-01
178 singlet -70.727763 7.80 62952 158.853 4.43E-02 -1.82E-02 -4.81E-01 1.49E-04 4.81E-01
179 singlet -70.727725 7.81 62960 158.832 1.12E-02 2.32E-01 6.94E-02 -4.69E-04 2.42E-01
180 singlet -70.727455 7.81 63020 158.683 8.13E-03 1.37E-01 1.38E-01 6.68E-02 2.06E-01
181 singlet -70.727072 7.82 63104 158.471 4.93E-02 -3.57E-01 -2.03E-01 2.97E-01 5.07E-01
182 singlet -70.726945 7.83 63131 158.401 8.91E-03 -4.92E-02 -1.78E-01 1.09E-01 2.15E-01
183 singlet -70.726604 7.84 63206 158.214 2.73E-02 2.23E-01 1.16E-01 -2.81E-01 3.77E-01
184 singlet -70.726549 7.84 63218 158.184 1.34E-02 1.95E-01 -1.02E-01 1.45E-01 2.64E-01
185 singlet -70.726149 7.85 63306 157.964 2.15E-02 2.89E-01 1.19E-01 1.17E-01 3.34E-01
186 singlet -70.726009 7.85 63337 157.887 7.75E-03 9.82E-02 1.22E-01 -1.25E-01 2.00E-01
187 singlet -70.725435 7.87 63463 157.574 5.00E-03 -5.41E-02 -1.38E-01 -6.23E-02 1.61E-01
188 singlet -70.725246 7.87 63504 157.471 1.28E-02 1.74E-01 1.73E-01 7.87E-02 2.58E-01
189 singlet -70.724984 7.88 63562 157.328 1.00E-02 5.09E-02 2.21E-01 -1.20E-02 2.27E-01
190 singlet -70.724948 7.88 63570 157.309 1.30E-03 5.05E-02 -6.38E-02 -1.20E-02 8.23E-02
191 singlet -70.724346 7.90 63702 156.983 7.17E-03 -1.61E-01 -5.97E-02 -8.66E-02 1.92E-01
192 singlet -70.724054 7.91 63766 156.825 8.70E-03 1.51E-01 4.87E-03 1.48E-01 2.11E-01
193 singlet -70.723607 7.92 63864 156.584 3.93E-02 -3.71E-01 -1.70E-01 1.87E-01 4.50E-01
194 singlet -70.723445 7.92 63900 156.497 6.75E-02 -3.98E-02 -5.80E-01 9.72E-02 5.90E-01
195 singlet -70.723011 7.93 63995 156.264 4.06E-02 -1.13E-01 -4.06E-01 -1.75E-01 4.57E-01
196 singlet -70.722706 7.94 64062 156.101 6.71E-03 1.42E-01 -1.16E-01 -2.60E-02 1.85E-01
197 singlet -70.722565 7.95 64093 156.025 2.24E-02 2.48E-01 -8.70E-02 -2.14E-01 3.39E-01
198 singlet -70.722462 7.95 64115 155.970 2.07E-02 7.95E-02 -3.12E-01 -5.09E-02 3.26E-01
199 singlet -70.722223 7.96 64168 155.843 2.16E-02 2.38E-01 -1.49E-01 -1.78E-01 3.32E-01
200 singlet -70.721872 7.97 64245 155.656 1.33E-02 4.08E-02 -5.16E-02 -2.52E-01 2.61E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.73Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.1312 104a -2.2216 17.09
100a -7.1312 105a -1.9426 3.28
100a -7.1312 106a -1.5839 5.77
100a -7.1312 107a -1.5490 5.63
100a -7.1312 108a -1.3224 1.08
101a -7.1115 104a -2.2216 5.9
101a -7.1115 106a -1.5839 1.37
103a -6.6854 104a -2.2216 57.88

2 singlet∆E (eV): 3.76Osc. strength : 5.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.1312 104a -2.2216 38.09
100a -7.1312 105a -1.9426 1.37
100a -7.1312 106a -1.5839 11.43
100a -7.1312 107a -1.5490 3.59
101a -7.1115 104a -2.2216 5.98
101a -7.1115 105a -1.9426 6.58
101a -7.1115 107a -1.5490 9.57
101a -7.1115 108a -1.3224 2.55
103a -6.6854 104a -2.2216 17.24

3 singlet∆E (eV): 3.76Osc. strength : 9.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.1312 104a -2.2216 1.34
100a -7.1312 105a -1.9426 2.61
100a -7.1312 107a -1.5490 4.9
100a -7.1312 108a -1.3224 1.05
101a -7.1115 104a -2.2216 39.01
101a -7.1115 105a -1.9426 7.28
101a -7.1115 106a -1.5839 7.48
101a -7.1115 107a -1.5490 9.67
101a -7.1115 108a -1.3224 2.92
103a -6.6854 104a -2.2216 21.33

4 singlet∆E (eV): 3.99Osc. strength : 5.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.6854 104a -2.2216 1.16
103a -6.6854 105a -1.9426 95.31

5 singlet∆E (eV): 4.07Osc. strength : 2.61E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.2637 105a -1.9426 6.34
102a -7.0521 104a -2.2216 86.47
102a -7.0521 106a -1.5839 2.2

6 singlet∆E (eV): 4.22Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.2637 104a -2.2216 40
99a -7.2637 106a -1.5839 4.8
100a -7.1312 105a -1.9426 1.11
100a -7.1312 106a -1.5839 2.22
102a -7.0521 105a -1.9426 40.86
102a -7.0521 107a -1.5490 3.49

7 singlet∆E (eV): 4.23Osc. strength : 1.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.2637 104a -2.2216 1.73
100a -7.1312 104a -2.2216 16.49
100a -7.1312 105a -1.9426 17.75
100a -7.1312 106a -1.5839 33.11
100a -7.1312 107a -1.5490 17.97
101a -7.1115 104a -2.2216 1.97
101a -7.1115 105a -1.9426 1.02
101a -7.1115 106a -1.5839 4.07
102a -7.0521 105a -1.9426 2.7

8 singlet∆E (eV): 4.26Osc. strength : 6.16E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.1312 104a -2.2216 1.31
100a -7.1312 106a -1.5839 2.66
100a -7.1312 107a -1.5490 1.34
101a -7.1115 104a -2.2216 12.5
101a -7.1115 105a -1.9426 22.55
101a -7.1115 106a -1.5839 25.85
101a -7.1115 107a -1.5490 26.46
101a -7.1115 108a -1.3224 3.92

9 singlet∆E (eV): 4.41Osc. strength : 2.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.2637 104a -2.2216 46.7
102a -7.0521 105a -1.9426 49.22

10 singlet∆E (eV): 4.47Osc. strength : 1.65E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.2637 105a -1.9426 14.26
102a -7.0521 104a -2.2216 2.02
103a -6.6854 106a -1.5839 75.68
103a -6.6854 107a -1.5490 2.93

11 singlet∆E (eV): 4.53Osc. strength : 2.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.2637 105a -1.9426 61.69
99a -7.2637 107a -1.5490 1.48
102a -7.0521 104a -2.2216 5.71
102a -7.0521 106a -1.5839 3.12
103a -6.6854 106a -1.5839 20.41
103a -6.6854 107a -1.5490 3.69

12 singlet∆E (eV): 4.54Osc. strength : 2.63E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.2637 105a -1.9426 5.65
101a -7.1115 104a -2.2216 1.28
101a -7.1115 105a -1.9426 1.94
103a -6.6854 107a -1.5490 86.76

13 singlet∆E (eV): 4.55Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.1312 104a -2.2216 3.05
100a -7.1312 105a -1.9426 3.09
101a -7.1115 104a -2.2216 29.86
101a -7.1115 105a -1.9426 55.4
101a -7.1115 106a -1.5839 1.26
101a -7.1115 107a -1.5490 1.64
103a -6.6854 107a -1.5490 3.81

14 singlet∆E (eV): 4.61Osc. strength : 7.62E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.1312 104a -2.2216 20.49
100a -7.1312 105a -1.9426 68.06
100a -7.1312 106a -1.5839 3.64
100a -7.1312 107a -1.5490 1.13
101a -7.1115 104a -2.2216 1.76
101a -7.1115 105a -1.9426 3.59

15 singlet∆E (eV): 4.73Osc. strength : 4.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4711 104a -2.2216 96.88

16 singlet∆E (eV): 4.81Osc. strength : 4.71E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4711 104a -2.2216 1.9
98a -7.4711 105a -1.9426 6.1
98a -7.4711 107a -1.5490 2.55
98a -7.4711 108a -1.3224 6.82
99a -7.2637 106a -1.5839 2.28
102a -7.0521 106a -1.5839 1.53
102a -7.0521 107a -1.5490 10.14
103a -6.6854 108a -1.3224 53.97
103a -6.6854 109a -0.3640 9.07

17 singlet∆E (eV): 4.83Osc. strength : 5.23E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.5004 104a -2.2216 1.04
99a -7.2637 105a -1.9426 6.56
99a -7.2637 107a -1.5490 1.52
102a -7.0521 106a -1.5839 83.66

18 singlet∆E (eV): 4.88Osc. strength : 1.31E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4711 105a -1.9426 33.47
98a -7.4711 107a -1.5490 5.27
98a -7.4711 108a -1.3224 15.21
102a -7.0521 107a -1.5490 12.46
103a -6.6854 108a -1.3224 14.42
103a -6.6854 109a -0.3640 12.56
103a -6.6854 110a -0.3247 1.1

19 singlet∆E (eV): 5.00Osc. strength : 3.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4711 105a -1.9426 9.45
99a -7.2637 106a -1.5839 23.45
102a -7.0521 107a -1.5490 53.37
102a -7.0521 108a -1.3224 2.28
103a -6.6854 108a -1.3224 7.23

20 singlet∆E (eV): 5.06Osc. strength : 3.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4711 105a -1.9426 48.28
98a -7.4711 107a -1.5490 8.4
98a -7.4711 108a -1.3224 14
99a -7.2637 106a -1.5839 10.74
102a -7.0521 107a -1.5490 1.26
102a -7.0521 108a -1.3224 1.36
103a -6.6854 108a -1.3224 1.14
103a -6.6854 109a -0.3640 9.63

21 singlet∆E (eV): 5.08Osc. strength : 1.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.1312 106a -1.5839 4.05
100a -7.1312 107a -1.5490 2.88
101a -7.1115 106a -1.5839 51.06
101a -7.1115 107a -1.5490 40.21

22 singlet∆E (eV): 5.10Osc. strength : 2.28E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.5004 104a -2.2216 1.57
99a -7.2637 105a -1.9426 1
99a -7.2637 106a -1.5839 7
99a -7.2637 107a -1.5490 81.33
102a -7.0521 106a -1.5839 3.45

23 singlet∆E (eV): 5.11Osc. strength : 2.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.1312 106a -1.5839 33.23
100a -7.1312 107a -1.5490 58.01
101a -7.1115 106a -1.5839 2.36
101a -7.1115 107a -1.5490 4.11

24 singlet∆E (eV): 5.13Osc. strength : 1.53E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.0521 107a -1.5490 1.5
102a -7.0521 108a -1.3224 90.58

25 singlet∆E (eV): 5.20Osc. strength : 1.09E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4711 107a -1.5490 1.42
98a -7.4711 108a -1.3224 2.43
99a -7.2637 104a -2.2216 4.91
99a -7.2637 106a -1.5839 44.06
99a -7.2637 107a -1.5490 6.1
99a -7.2637 108a -1.3224 1.29
101a -7.1115 108a -1.3224 1.44
102a -7.0521 105a -1.9426 1.96
102a -7.0521 107a -1.5490 12.13
103a -6.6854 108a -1.3224 13.33

26 singlet∆E (eV): 5.28Osc. strength : 4.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.1312 108a -1.3224 3.02
101a -7.1115 106a -1.5839 3.65
101a -7.1115 107a -1.5490 5.72
101a -7.1115 108a -1.3224 84.42

27 singlet∆E (eV): 5.33Osc. strength : 2.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.2637 108a -1.3224 3.5
100a -7.1312 107a -1.5490 1.19
100a -7.1312 108a -1.3224 89.29
101a -7.1115 108a -1.3224 3.15

28 singlet∆E (eV): 5.36Osc. strength : 6.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.5004 104a -2.2216 2.61
99a -7.2637 106a -1.5839 1.15
99a -7.2637 108a -1.3224 88.62
100a -7.1312 108a -1.3224 3.29

29 singlet∆E (eV): 5.43Osc. strength : 7.83E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4711 106a -1.5839 96.83
98a -7.4711 108a -1.3224 1.84

30 singlet∆E (eV): 5.49Osc. strength : 6.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.3355 104a -2.2216 1.38
93a -9.3355 105a -1.9426 5.6
94a -9.2328 104a -2.2216 15.21
94a -9.2328 105a -1.9426 5.84
94a -9.2328 106a -1.5839 3.72
96a -8.6161 105a -1.9426 1.14
97a -8.5004 104a -2.2216 54.55
99a -7.2637 107a -1.5490 1.63
99a -7.2637 108a -1.3224 1.68

31 singlet∆E (eV): 5.51Osc. strength : 4.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4711 107a -1.5490 77.52
98a -7.4711 108a -1.3224 18.8
103a -6.6854 109a -0.3640 2.55

32 singlet∆E (eV): 5.55Osc. strength : 2.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.3355 104a -2.2216 15.17
93a -9.3355 106a -1.5839 5.24
94a -9.2328 104a -2.2216 10
94a -9.2328 105a -1.9426 25.34
94a -9.2328 106a -1.5839 2.12
94a -9.2328 107a -1.5490 3.39
95a -8.8548 104a -2.2216 9
96a -8.6161 104a -2.2216 1.22
96a -8.6161 105a -1.9426 1.97
97a -8.5004 104a -2.2216 16.76

33 singlet∆E (eV): 5.56Osc. strength : 2.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.3355 104a -2.2216 4.83
93a -9.3355 105a -1.9426 13.89
93a -9.3355 106a -1.5839 1.8
93a -9.3355 107a -1.5490 2.17
94a -9.2328 104a -2.2216 13.31
94a -9.2328 106a -1.5839 3.63
95a -8.8548 105a -1.9426 4.53
96a -8.6161 104a -2.2216 35.97
97a -8.5004 104a -2.2216 11.07
97a -8.5004 105a -1.9426 1.53

34 singlet∆E (eV): 5.60Osc. strength : 1.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.3355 104a -2.2216 4.91
93a -9.3355 105a -1.9426 10.77
93a -9.3355 106a -1.5839 2.04
93a -9.3355 107a -1.5490 1.57
94a -9.2328 104a -2.2216 6.98
94a -9.2328 105a -1.9426 1.63
94a -9.2328 106a -1.5839 2.19
95a -8.8548 104a -2.2216 6.22
95a -8.8548 105a -1.9426 2.07
96a -8.6161 104a -2.2216 49.29

35 singlet∆E (eV): 5.63Osc. strength : 2.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.6854 109a -0.3640 9.68
103a -6.6854 110a -0.3247 71.29
103a -6.6854 111a -0.0554 6.31
103a -6.6854 112a 0.1198 3.09
103a -6.6854 113a 0.1531 2.31

36 singlet∆E (eV): 5.81Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.6161 104a -2.2216 2.5
96a -8.6161 106a -1.5839 2.44
97a -8.5004 105a -1.9426 83.05
97a -8.5004 107a -1.5490 1.05

37 singlet∆E (eV): 5.87Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.8548 105a -1.9426 1.32
96a -8.6161 105a -1.9426 76.77
96a -8.6161 107a -1.5490 3.86
97a -8.5004 106a -1.5839 9.49

38 singlet∆E (eV): 5.88Osc. strength : 4.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4711 108a -1.3224 1.04
99a -7.2637 111a -0.0554 9.2
99a -7.2637 112a 0.1198 1.33
102a -7.0521 109a -0.3640 5.71
102a -7.0521 110a -0.3247 61.23
102a -7.0521 113a 0.1531 1.09
103a -6.6854 109a -0.3640 1.46
103a -6.6854 112a 0.1198 9.95
103a -6.6854 113a 0.1531 2.98

39 singlet∆E (eV): 5.91Osc. strength : 4.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.3355 105a -1.9426 2.16
93a -9.3355 106a -1.5839 2.39
94a -9.2328 105a -1.9426 6.74
94a -9.2328 107a -1.5490 1.57
95a -8.8548 104a -2.2216 79.19
96a -8.6161 104a -2.2216 2.17

40 singlet∆E (eV): 5.92Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.1312 110a -0.3247 1.26
100a -7.1312 111a -0.0554 8.09
100a -7.1312 112a 0.1198 1.92
100a -7.1312 113a 0.1531 1.08
101a -7.1115 109a -0.3640 3.47
101a -7.1115 110a -0.3247 48.96
101a -7.1115 111a -0.0554 13.94
101a -7.1115 112a 0.1198 10.39
101a -7.1115 113a 0.1531 1.3
101a -7.1115 114a 0.4214 1.94

41 singlet∆E (eV): 5.92Osc. strength : 1.45E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4711 108a -1.3224 3.37
99a -7.2637 110a -0.3247 1.89
100a -7.1312 109a -0.3640 3.82
100a -7.1312 110a -0.3247 38.34
100a -7.1312 111a -0.0554 8.76
100a -7.1312 113a 0.1531 6.66
100a -7.1312 114a 0.4214 2.16
101a -7.1115 110a -0.3247 1.33
101a -7.1115 111a -0.0554 8.2
101a -7.1115 112a 0.1198 3.14

42 singlet∆E (eV): 5.93Osc. strength : 2.13E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4711 108a -1.3224 19.59
99a -7.2637 110a -0.3247 3.8
100a -7.1312 110a -0.3247 10.08
100a -7.1312 111a -0.0554 3.03
100a -7.1312 113a 0.1531 2.03
101a -7.1115 111a -0.0554 1.09
102a -7.0521 109a -0.3640 2.09
102a -7.0521 110a -0.3247 2.38
102a -7.0521 111a -0.0554 2.53
103a -6.6854 109a -0.3640 31.6

43 singlet∆E (eV): 5.97Osc. strength : 3.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4711 108a -1.3224 5.43
99a -7.2637 109a -0.3640 2.78
99a -7.2637 110a -0.3247 21.37
99a -7.2637 113a 0.1531 1.03
100a -7.1312 110a -0.3247 1.39
102a -7.0521 111a -0.0554 16.93
102a -7.0521 112a 0.1198 2.62
103a -6.6854 109a -0.3640 6.5
103a -6.6854 110a -0.3247 5.5
103a -6.6854 111a -0.0554 21.54

44 singlet∆E (eV): 6.00Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.2637 110a -0.3247 8.2
102a -7.0521 110a -0.3247 3.28
102a -7.0521 111a -0.0554 7.29
103a -6.6854 110a -0.3247 6.83
103a -6.6854 111a -0.0554 39.54
103a -6.6854 112a 0.1198 23.9
103a -6.6854 117a 0.6370 1.72

45 singlet∆E (eV): 6.11Osc. strength : 4.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.3355 104a -2.2216 3.78
93a -9.3355 105a -1.9426 5.49
93a -9.3355 107a -1.5490 3.4
94a -9.2328 104a -2.2216 35.56
94a -9.2328 105a -1.9426 2.86
94a -9.2328 106a -1.5839 4.63
95a -8.8548 105a -1.9426 31.44
96a -8.6161 105a -1.9426 1.51
96a -8.6161 107a -1.5490 2.39
97a -8.5004 106a -1.5839 3.32

46 singlet∆E (eV): 6.16Osc. strength : 8.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.3355 104a -2.2216 3.87
96a -8.6161 106a -1.5839 1.24
97a -8.5004 107a -1.5490 2.12
99a -7.2637 110a -0.3247 1.79
102a -7.0521 110a -0.3247 2.81
102a -7.0521 111a -0.0554 1.01
102a -7.0521 112a 0.1198 1.12
103a -6.6854 110a -0.3247 2.3
103a -6.6854 112a 0.1198 1.33
103a -6.6854 113a 0.1531 65.29

47 singlet∆E (eV): 6.16Osc. strength : 3.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.3355 104a -2.2216 36.5
93a -9.3355 106a -1.5839 1.76
94a -9.2328 104a -2.2216 4.41
94a -9.2328 105a -1.9426 11.81
94a -9.2328 106a -1.5839 3.5
94a -9.2328 107a -1.5490 5.78
95a -8.8548 105a -1.9426 4.4
96a -8.6161 106a -1.5839 10.72
97a -8.5004 107a -1.5490 7.51
103a -6.6854 113a 0.1531 5.76

48 singlet∆E (eV): 6.19Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.2637 110a -0.3247 7.96
102a -7.0521 110a -0.3247 3.09
102a -7.0521 111a -0.0554 4.86
102a -7.0521 112a 0.1198 1.91
103a -6.6854 111a -0.0554 12.24
103a -6.6854 112a 0.1198 47.95
103a -6.6854 113a 0.1531 6.36
103a -6.6854 115a 0.5300 8.92

49 singlet∆E (eV): 6.21Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.3355 104a -2.2216 2.77
93a -9.3355 105a -1.9426 8.19
93a -9.3355 107a -1.5490 6.07
94a -9.2328 104a -2.2216 5.8
94a -9.2328 106a -1.5839 8.15
95a -8.8548 105a -1.9426 42.98
96a -8.6161 105a -1.9426 1.01
96a -8.6161 106a -1.5839 2.02
96a -8.6161 107a -1.5490 1.88
97a -8.5004 107a -1.5490 6.68

50 singlet∆E (eV): 6.23Osc. strength : 4.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.5004 106a -1.5839 1.04
97a -8.5004 107a -1.5490 1.83
98a -7.4711 108a -1.3224 2.22
99a -7.2637 109a -0.3640 1.08
102a -7.0521 109a -0.3640 82.36
102a -7.0521 110a -0.3247 6.01

51 singlet∆E (eV): 6.26Osc. strength : 9.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.3355 104a -2.2216 7.6
95a -8.8548 105a -1.9426 4.46
95a -8.8548 107a -1.5490 1.26
96a -8.6161 105a -1.9426 1.03
96a -8.6161 106a -1.5839 1.48
96a -8.6161 107a -1.5490 3.01
97a -8.5004 106a -1.5839 35.17
97a -8.5004 107a -1.5490 28.2
102a -7.0521 109a -0.3640 3.18

52 singlet∆E (eV): 6.27Osc. strength : 9.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.3355 104a -2.2216 3.92
96a -8.6161 105a -1.9426 2.14
96a -8.6161 106a -1.5839 4.24
96a -8.6161 107a -1.5490 9.92
97a -8.5004 106a -1.5839 28.02
97a -8.5004 107a -1.5490 42.62

53 singlet∆E (eV): 6.33Osc. strength : 6.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.3355 104a -2.2216 7.86
94a -9.2328 105a -1.9426 5.81
96a -8.6161 106a -1.5839 58.77
96a -8.6161 107a -1.5490 1.37
97a -8.5004 105a -1.9426 1.25
97a -8.5004 106a -1.5839 7.17
97a -8.5004 107a -1.5490 2.37
97a -8.5004 108a -1.3224 3.37
101a -7.1115 109a -0.3640 4.71

54 singlet∆E (eV): 6.34Osc. strength : 6.15E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.6161 106a -1.5839 2.79
100a -7.1312 109a -0.3640 3.11
101a -7.1115 109a -0.3640 87.96
101a -7.1115 110a -0.3247 2.23

55 singlet∆E (eV): 6.37Osc. strength : 6.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.8548 105a -1.9426 1.23
95a -8.8548 107a -1.5490 1.42
95a -8.8548 108a -1.3224 2.92
96a -8.6161 107a -1.5490 2.77
96a -8.6161 108a -1.3224 1.07
97a -8.5004 108a -1.3224 1.74
98a -7.4711 109a -0.3640 1.71
99a -7.2637 110a -0.3247 2.43
99a -7.2637 111a -0.0554 4.52
99a -7.2637 112a 0.1198 1.93

56 singlet∆E (eV): 6.40Osc. strength : 8.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.6161 105a -1.9426 1.21
96a -8.6161 107a -1.5490 19.44
97a -8.5004 108a -1.3224 2.19
100a -7.1312 109a -0.3640 58.99
100a -7.1312 113a 0.1531 1
101a -7.1115 109a -0.3640 2.3

57 singlet∆E (eV): 6.40Osc. strength : 1.79E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.3355 105a -1.9426 1.79
94a -9.2328 104a -2.2216 1.54
96a -8.6161 105a -1.9426 2.09
96a -8.6161 107a -1.5490 33.11
97a -8.5004 106a -1.5839 2.07
97a -8.5004 108a -1.3224 5.9
98a -7.4711 109a -0.3640 1.41
99a -7.2637 111a -0.0554 1.03
100a -7.1312 109a -0.3640 31.65
100a -7.1312 110a -0.3247 4.91

58 singlet∆E (eV): 6.42Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.3355 106a -1.5839 1.82
94a -9.2328 105a -1.9426 4.69
94a -9.2328 106a -1.5839 1.78
94a -9.2328 107a -1.5490 2.67
95a -8.8548 106a -1.5839 2.09
95a -8.8548 107a -1.5490 1.17
96a -8.6161 107a -1.5490 1.36
97a -8.5004 108a -1.3224 2.41
99a -7.2637 109a -0.3640 13.03
99a -7.2637 110a -0.3247 11.11

59 singlet∆E (eV): 6.43Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.3355 106a -1.5839 3.41
94a -9.2328 105a -1.9426 9
94a -9.2328 106a -1.5839 4.94
94a -9.2328 107a -1.5490 5.38
95a -8.8548 106a -1.5839 4.89
96a -8.6161 107a -1.5490 2.22
99a -7.2637 109a -0.3640 2.8
99a -7.2637 110a -0.3247 3.08
99a -7.2637 111a -0.0554 3.99
101a -7.1115 110a -0.3247 3.94

60 singlet∆E (eV): 6.44Osc. strength : 8.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.3355 106a -1.5839 8.43
94a -9.2328 105a -1.9426 15.76
94a -9.2328 106a -1.5839 5.33
94a -9.2328 107a -1.5490 9.47
95a -8.8548 106a -1.5839 4.02
95a -8.8548 107a -1.5490 1.07
95a -8.8548 108a -1.3224 2.29
96a -8.6161 108a -1.3224 2.14
98a -7.4711 110a -0.3247 1.55
99a -7.2637 111a -0.0554 4.06

61 singlet∆E (eV): 6.45Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4711 109a -0.3640 1.59
98a -7.4711 110a -0.3247 13.76
98a -7.4711 111a -0.0554 3.59
98a -7.4711 112a 0.1198 6.03
98a -7.4711 113a 0.1531 1.55
99a -7.2637 109a -0.3640 18.2
99a -7.2637 111a -0.0554 1.46
100a -7.1312 110a -0.3247 1.12
101a -7.1115 110a -0.3247 13.28
101a -7.1115 111a -0.0554 11.38

62 singlet∆E (eV): 6.45Osc. strength : 3.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4711 110a -0.3247 11.81
98a -7.4711 111a -0.0554 2.8
98a -7.4711 112a 0.1198 4.48
98a -7.4711 113a 0.1531 1.21
99a -7.2637 109a -0.3640 14.02
100a -7.1312 111a -0.0554 2.2
101a -7.1115 110a -0.3247 22.93
101a -7.1115 111a -0.0554 20.38
101a -7.1115 112a 0.1198 3.35
101a -7.1115 113a 0.1531 1.27

63 singlet∆E (eV): 6.45Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4711 109a -0.3640 8.17
98a -7.4711 110a -0.3247 18.55
98a -7.4711 111a -0.0554 5.67
98a -7.4711 112a 0.1198 8.07
98a -7.4711 113a 0.1531 3.28
99a -7.2637 109a -0.3640 29.81
99a -7.2637 110a -0.3247 2.42
102a -7.0521 111a -0.0554 1.95
102a -7.0521 112a 0.1198 4.98
103a -6.6854 114a 0.4214 1.03

64 singlet∆E (eV): 6.47Osc. strength : 2.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.3355 105a -1.9426 1.28
94a -9.2328 106a -1.5839 1.1
95a -8.8548 107a -1.5490 2.13
96a -8.6161 106a -1.5839 1.33
96a -8.6161 107a -1.5490 1.17
96a -8.6161 108a -1.3224 1.11
97a -8.5004 108a -1.3224 33.16
99a -7.2637 109a -0.3640 2.35
99a -7.2637 110a -0.3247 14.19
100a -7.1312 110a -0.3247 4.21

65 singlet∆E (eV): 6.48Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.8548 108a -1.3224 1.25
96a -8.6161 108a -1.3224 2.55
97a -8.5004 108a -1.3224 9.43
98a -7.4711 109a -0.3640 2.15
99a -7.2637 109a -0.3640 3.58
99a -7.2637 110a -0.3247 8.97
100a -7.1312 110a -0.3247 12.28
100a -7.1312 111a -0.0554 6.68
100a -7.1312 112a 0.1198 1.04
100a -7.1312 113a 0.1531 4.82

66 singlet∆E (eV): 6.49Osc. strength : 1.09E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.3355 105a -1.9426 4.61
93a -9.3355 107a -1.5490 1.72
94a -9.2328 106a -1.5839 3.44
95a -8.8548 107a -1.5490 1.06
96a -8.6161 106a -1.5839 3.33
96a -8.6161 107a -1.5490 3.73
96a -8.6161 108a -1.3224 5.66
97a -8.5004 108a -1.3224 11.02
100a -7.1312 110a -0.3247 17.29
100a -7.1312 111a -0.0554 13.62

67 singlet∆E (eV): 6.49Osc. strength : 9.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.3355 105a -1.9426 33.1
93a -9.3355 106a -1.5839 3.72
93a -9.3355 107a -1.5490 8.43
93a -9.3355 108a -1.3224 1.64
94a -9.2328 104a -2.2216 1.12
94a -9.2328 106a -1.5839 11.17
95a -8.8548 106a -1.5839 4.39
95a -8.8548 107a -1.5490 7.54
96a -8.6161 108a -1.3224 3.95
97a -8.5004 108a -1.3224 13.82

68 singlet∆E (eV): 6.50Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.5004 108a -1.3224 3.15
98a -7.4711 110a -0.3247 2.69
99a -7.2637 109a -0.3640 4.65
99a -7.2637 110a -0.3247 5.65
99a -7.2637 111a -0.0554 8.4
99a -7.2637 112a 0.1198 1.95
99a -7.2637 114a 0.4214 1.89
100a -7.1312 111a -0.0554 1.02
102a -7.0521 110a -0.3247 1.45
102a -7.0521 111a -0.0554 1.56

69 singlet∆E (eV): 6.53Osc. strength : 7.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.3355 105a -1.9426 1.5
95a -8.8548 107a -1.5490 4.43
96a -8.6161 107a -1.5490 2.25
96a -8.6161 108a -1.3224 56.73
98a -7.4711 109a -0.3640 13.43
98a -7.4711 110a -0.3247 1.52
101a -7.1115 111a -0.0554 1.29
103a -6.6854 114a 0.4214 1.01
103a -6.6854 115a 0.5300 3.84

70 singlet∆E (eV): 6.57Osc. strength : 5.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.6161 108a -1.3224 1.29
99a -7.2637 111a -0.0554 13.98
99a -7.2637 112a 0.1198 3.05
99a -7.2637 113a 0.1531 7.65
99a -7.2637 117a 0.6370 1.33
102a -7.0521 113a 0.1531 4.52
102a -7.0521 114a 0.4214 1.46
102a -7.0521 116a 0.5408 8.74
103a -6.6854 111a -0.0554 1.04
103a -6.6854 112a 0.1198 1.4

71 singlet∆E (eV): 6.59Osc. strength : 2.25E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.3355 105a -1.9426 1.07
93a -9.3355 106a -1.5839 1.03
93a -9.3355 107a -1.5490 1.43
94a -9.2328 106a -1.5839 2.05
95a -8.8548 107a -1.5490 10.92
95a -8.8548 108a -1.3224 19.97
96a -8.6161 108a -1.3224 8.99
97a -8.5004 108a -1.3224 2.94
98a -7.4711 109a -0.3640 21.98
98a -7.4711 110a -0.3247 3.05

72 singlet∆E (eV): 6.59Osc. strength : 4.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.8548 107a -1.5490 1.17
95a -8.8548 108a -1.3224 1.76
98a -7.4711 109a -0.3640 1.59
99a -7.2637 111a -0.0554 1.11
100a -7.1312 111a -0.0554 19.81
100a -7.1312 112a 0.1198 4.23
100a -7.1312 113a 0.1531 20.2
100a -7.1312 114a 0.4214 1.36
100a -7.1312 115a 0.5300 1.3
100a -7.1312 116a 0.5408 7.06

73 singlet∆E (eV): 6.60Osc. strength : 6.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.8548 108a -1.3224 1.83
96a -8.6161 108a -1.3224 3.72
97a -8.5004 108a -1.3224 1.2
98a -7.4711 109a -0.3640 2.42
100a -7.1312 111a -0.0554 6.41
100a -7.1312 112a 0.1198 4.12
100a -7.1312 113a 0.1531 3.17
101a -7.1115 111a -0.0554 9.83
101a -7.1115 112a 0.1198 22.48
101a -7.1115 113a 0.1531 1.04

74 singlet∆E (eV): 6.63Osc. strength : 2.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4711 109a -0.3640 2.38
100a -7.1312 113a 0.1531 1.74
102a -7.0521 112a 0.1198 2.52
102a -7.0521 113a 0.1531 1.19
103a -6.6854 112a 0.1198 1.24
103a -6.6854 113a 0.1531 3.81
103a -6.6854 115a 0.5300 28.57
103a -6.6854 116a 0.5408 29.29
103a -6.6854 117a 0.6370 8.35
103a -6.6854 119a 0.7907 1.04

75 singlet∆E (eV): 6.64Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.2637 111a -0.0554 29.78
99a -7.2637 112a 0.1198 1.46
99a -7.2637 121a 0.8590 1.9
102a -7.0521 110a -0.3247 1.02
102a -7.0521 112a 0.1198 18.08
102a -7.0521 113a 0.1531 8.16
102a -7.0521 114a 0.4214 3.54
102a -7.0521 115a 0.5300 1.7
102a -7.0521 117a 0.6370 1.52
102a -7.0521 118a 0.7144 2.06

76 singlet∆E (eV): 6.66Osc. strength : 2.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.5611 104a -2.2216 12.24
92a -9.5611 105a -1.9426 12.99
92a -9.5611 106a -1.5839 1.85
92a -9.5611 107a -1.5490 10.93
92a -9.5611 108a -1.3224 35.12
93a -9.3355 108a -1.3224 2.34
94a -9.2328 106a -1.5839 1.2
94a -9.2328 107a -1.5490 3.44
94a -9.2328 108a -1.3224 4.57
95a -8.8548 106a -1.5839 6.98

77 singlet∆E (eV): 6.68Osc. strength : 2.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.1312 118a 0.7144 1.26
100a -7.1312 121a 0.8590 2.95
101a -7.1115 111a -0.0554 5.54
101a -7.1115 112a 0.1198 11.67
101a -7.1115 114a 0.4214 1.05
101a -7.1115 116a 0.5408 1.53
101a -7.1115 117a 0.6370 5.01
101a -7.1115 118a 0.7144 16.19
101a -7.1115 119a 0.7907 6.63
101a -7.1115 121a 0.8590 37.82

78 singlet∆E (eV): 6.68Osc. strength : 1.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.5611 104a -2.2216 1.02
92a -9.5611 108a -1.3224 1.71
93a -9.3355 106a -1.5839 2.4
93a -9.3355 107a -1.5490 1.06
94a -9.2328 107a -1.5490 3.56
95a -8.8548 106a -1.5839 39.13
95a -8.8548 107a -1.5490 3.08
100a -7.1312 111a -0.0554 1.82
100a -7.1312 113a 0.1531 2.5
100a -7.1312 118a 0.7144 1

79 singlet∆E (eV): 6.68Osc. strength : 1.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.5611 108a -1.3224 1.47
93a -9.3355 106a -1.5839 1.59
94a -9.2328 107a -1.5490 2.27
95a -8.8548 106a -1.5839 26.16
95a -8.8548 107a -1.5490 2.43
100a -7.1312 111a -0.0554 2.17
100a -7.1312 113a 0.1531 3.47
100a -7.1312 116a 0.5408 1.36
100a -7.1312 118a 0.7144 1.69
100a -7.1312 119a 0.7907 30.02

80 singlet∆E (eV): 6.70Osc. strength : 2.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.8548 106a -1.5839 1.3
95a -8.8548 107a -1.5490 3.27
98a -7.4711 109a -0.3640 2.03
99a -7.2637 113a 0.1531 4.47
99a -7.2637 116a 0.5408 4.65
99a -7.2637 117a 0.6370 1.78
99a -7.2637 118a 0.7144 2.93
99a -7.2637 121a 0.8590 4.9
102a -7.0521 111a -0.0554 2.58
102a -7.0521 112a 0.1198 4.2

81 singlet∆E (eV): 6.72Osc. strength : 5.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.2637 111a -0.0554 2.26
99a -7.2637 112a 0.1198 11.61
99a -7.2637 114a 0.4214 2.23
99a -7.2637 115a 0.5300 1.01
99a -7.2637 116a 0.5408 3.6
99a -7.2637 119a 0.7907 7.94
99a -7.2637 120a 0.8301 5.65
102a -7.0521 111a -0.0554 1.16
102a -7.0521 116a 0.5408 19.38
102a -7.0521 118a 0.7144 3.08

82 singlet∆E (eV): 6.74Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.2637 112a 0.1198 2.38
99a -7.2637 113a 0.1531 18.93
99a -7.2637 118a 0.7144 1.66
99a -7.2637 119a 0.7907 2.55
99a -7.2637 121a 0.8590 3.43
101a -7.1115 111a -0.0554 1.9
101a -7.1115 113a 0.1531 8.41
102a -7.0521 111a -0.0554 1.49
102a -7.0521 112a 0.1198 1.1
102a -7.0521 113a 0.1531 15.97

83 singlet∆E (eV): 6.76Osc. strength : 2.88E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5581 104a -2.2216 1.93
91a -9.8087 104a -2.2216 1.77
92a -9.5611 104a -2.2216 68.7
92a -9.5611 105a -1.9426 5.83
92a -9.5611 107a -1.5490 1.79
92a -9.5611 108a -1.3224 5.46
101a -7.1115 113a 0.1531 5.21
103a -6.6854 118a 0.7144 1.21

84 singlet∆E (eV): 6.76Osc. strength : 5.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.5611 104a -2.2216 7.78
95a -8.8548 107a -1.5490 1.68
99a -7.2637 113a 0.1531 1.43
100a -7.1312 113a 0.1531 3.73
101a -7.1115 111a -0.0554 3.5
101a -7.1115 113a 0.1531 48.7
101a -7.1115 115a 0.5300 1.54
101a -7.1115 116a 0.5408 1.83
101a -7.1115 117a 0.6370 1.57
101a -7.1115 118a 0.7144 1.02

85 singlet∆E (eV): 6.77Osc. strength : 2.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.8548 107a -1.5490 5.23
95a -8.8548 108a -1.3224 1.31
99a -7.2637 111a -0.0554 2.03
99a -7.2637 112a 0.1198 5.85
99a -7.2637 113a 0.1531 2.77
99a -7.2637 119a 0.7907 1.41
99a -7.2637 121a 0.8590 1.21
100a -7.1312 112a 0.1198 1.1
101a -7.1115 113a 0.1531 7.42
102a -7.0521 112a 0.1198 6.02

86 singlet∆E (eV): 6.79Osc. strength : 4.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.3355 105a -1.9426 1.16
93a -9.3355 106a -1.5839 2.95
94a -9.2328 106a -1.5839 6.24
94a -9.2328 107a -1.5490 1.53
95a -8.8548 107a -1.5490 37.89
95a -8.8548 108a -1.3224 26.36
98a -7.4711 109a -0.3640 1.35
100a -7.1312 112a 0.1198 1.3
103a -6.6854 118a 0.7144 4.59
103a -6.6854 121a 0.8590 2.75

87 singlet∆E (eV): 6.80Osc. strength : 8.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.2637 113a 0.1531 1.21
100a -7.1312 111a -0.0554 1.95
100a -7.1312 112a 0.1198 48.08
100a -7.1312 113a 0.1531 7.54
100a -7.1312 114a 0.4214 9.67
100a -7.1312 116a 0.5408 5.66
100a -7.1312 118a 0.7144 1.29
100a -7.1312 119a 0.7907 1.31
100a -7.1312 123a 1.0288 1.33
101a -7.1115 112a 0.1198 3.63

88 singlet∆E (eV): 6.80Osc. strength : 6.51E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4711 109a -0.3640 2.47
98a -7.4711 110a -0.3247 36.85
98a -7.4711 111a -0.0554 16.4
98a -7.4711 112a 0.1198 28.43
98a -7.4711 113a 0.1531 5.22
98a -7.4711 114a 0.4214 6.6

89 singlet∆E (eV): 6.82Osc. strength : 3.09E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.2637 112a 0.1198 16.46
99a -7.2637 113a 0.1531 11.27
99a -7.2637 114a 0.4214 7.81
99a -7.2637 119a 0.7907 3.39
99a -7.2637 120a 0.8301 1.02
100a -7.1312 112a 0.1198 7.43
102a -7.0521 112a 0.1198 5.86
102a -7.0521 114a 0.4214 1.3
102a -7.0521 115a 0.5300 8.17
102a -7.0521 117a 0.6370 1.22

90 singlet∆E (eV): 6.86Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.2637 112a 0.1198 2.52
99a -7.2637 113a 0.1531 5.06
99a -7.2637 119a 0.7907 1.61
102a -7.0521 112a 0.1198 1.91
102a -7.0521 114a 0.4214 1.67
102a -7.0521 116a 0.5408 2.07
102a -7.0521 119a 0.7907 1.34
103a -6.6854 114a 0.4214 1.97
103a -6.6854 117a 0.6370 6.78
103a -6.6854 118a 0.7144 7.83

91 singlet∆E (eV): 6.91Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.8548 108a -1.3224 2.03
98a -7.4711 111a -0.0554 30.81
98a -7.4711 112a 0.1198 4.18
98a -7.4711 113a 0.1531 14.54
98a -7.4711 114a 0.4214 4.07
98a -7.4711 117a 0.6370 5
99a -7.2637 111a -0.0554 1.11
99a -7.2637 119a 0.7907 1.24
102a -7.0521 114a 0.4214 1.59
102a -7.0521 116a 0.5408 5.12

92 singlet∆E (eV): 6.91Osc. strength : 5.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4711 109a -0.3640 1.3
98a -7.4711 111a -0.0554 14.68
98a -7.4711 113a 0.1531 14.1
98a -7.4711 114a 0.4214 3.57
98a -7.4711 117a 0.6370 3.01
99a -7.2637 111a -0.0554 2.26
99a -7.2637 117a 0.6370 1.57
99a -7.2637 119a 0.7907 2.15
102a -7.0521 113a 0.1531 1.09
102a -7.0521 114a 0.4214 3.45

93 singlet∆E (eV): 6.94Osc. strength : 5.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.2637 113a 0.1531 5.64
99a -7.2637 115a 0.5300 1.73
99a -7.2637 116a 0.5408 6.41
99a -7.2637 118a 0.7144 1.25
99a -7.2637 119a 0.7907 1.26
102a -7.0521 112a 0.1198 6.92
102a -7.0521 114a 0.4214 22.24
102a -7.0521 115a 0.5300 1.45
102a -7.0521 117a 0.6370 4.93
102a -7.0521 119a 0.7907 4.21

94 singlet∆E (eV): 6.94Osc. strength : 7.99E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5581 104a -2.2216 1.35
91a -9.8087 104a -2.2216 43.2
91a -9.8087 105a -1.9426 4.3
91a -9.8087 106a -1.5839 1.33
91a -9.8087 107a -1.5490 4.48
91a -9.8087 108a -1.3224 13.72
92a -9.5611 104a -2.2216 1.46
93a -9.3355 106a -1.5839 3.53
93a -9.3355 107a -1.5490 2.4
94a -9.2328 106a -1.5839 3.32

95 singlet∆E (eV): 6.95Osc. strength : 9.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.8087 104a -2.2216 13.38
91a -9.8087 105a -1.9426 2.61
91a -9.8087 107a -1.5490 1.15
91a -9.8087 108a -1.3224 4.55
92a -9.5611 105a -1.9426 5.31
93a -9.3355 106a -1.5839 11.46
93a -9.3355 107a -1.5490 7.32
94a -9.2328 106a -1.5839 8.54
94a -9.2328 107a -1.5490 28.33
94a -9.2328 108a -1.3224 2.54

96 singlet∆E (eV): 6.96Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.8087 104a -2.2216 1.43
93a -9.3355 106a -1.5839 1.07
94a -9.2328 107a -1.5490 1.97
98a -7.4711 111a -0.0554 1.02
98a -7.4711 112a 0.1198 3.07
98a -7.4711 113a 0.1531 3.57
98a -7.4711 115a 0.5300 2.91
99a -7.2637 112a 0.1198 1.06
100a -7.1312 111a -0.0554 3.29
100a -7.1312 112a 0.1198 7.3

97 singlet∆E (eV): 6.97Osc. strength : 4.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.1312 112a 0.1198 1.94
100a -7.1312 114a 0.4214 1.6
100a -7.1312 117a 0.6370 1.34
101a -7.1115 111a -0.0554 1.31
101a -7.1115 112a 0.1198 5.55
101a -7.1115 113a 0.1531 6.5
101a -7.1115 114a 0.4214 7.35
101a -7.1115 115a 0.5300 1.61
101a -7.1115 116a 0.5408 32.64
101a -7.1115 117a 0.6370 10.27

98 singlet∆E (eV): 6.97Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4711 111a -0.0554 5.08
98a -7.4711 112a 0.1198 11.68
98a -7.4711 113a 0.1531 12.59
98a -7.4711 114a 0.4214 1.46
98a -7.4711 115a 0.5300 9.92
99a -7.2637 112a 0.1198 4.17
100a -7.1312 111a -0.0554 2
100a -7.1312 112a 0.1198 4.1
100a -7.1312 113a 0.1531 1.27
100a -7.1312 114a 0.4214 2.58

99 singlet∆E (eV): 6.98Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4711 111a -0.0554 4.52
98a -7.4711 112a 0.1198 11.36
98a -7.4711 113a 0.1531 10.04
98a -7.4711 115a 0.5300 7.29
99a -7.2637 111a -0.0554 1.29
99a -7.2637 112a 0.1198 14.31
102a -7.0521 114a 0.4214 2.21
102a -7.0521 115a 0.5300 5.01
102a -7.0521 116a 0.5408 6.61
102a -7.0521 117a 0.6370 2.67

100 singlet∆E (eV): 6.99Osc. strength : 6.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4711 112a 0.1198 1.77
98a -7.4711 113a 0.1531 1.56
99a -7.2637 112a 0.1198 5.32
99a -7.2637 113a 0.1531 4.43
102a -7.0521 114a 0.4214 15.56
102a -7.0521 116a 0.5408 11.02
102a -7.0521 117a 0.6370 1.05
102a -7.0521 119a 0.7907 1.96
103a -6.6854 117a 0.6370 2.25
103a -6.6854 119a 0.7907 4.62

101 singlet∆E (eV): 7.00Osc. strength : 4.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5581 104a -2.2216 1.08
91a -9.8087 104a -2.2216 29.04
91a -9.8087 105a -1.9426 22.31
91a -9.8087 107a -1.5490 7.95
91a -9.8087 108a -1.3224 24.51
92a -9.5611 104a -2.2216 1.35
92a -9.5611 105a -1.9426 1.41
102a -7.0521 117a 0.6370 1.07

102 singlet∆E (eV): 7.03Osc. strength : 3.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.3355 106a -1.5839 31.32
93a -9.3355 107a -1.5490 41.86
94a -9.2328 106a -1.5839 8.54
94a -9.2328 107a -1.5490 5.42
94a -9.2328 108a -1.3224 1.3
102a -7.0521 117a 0.6370 2.42

103 singlet∆E (eV): 7.04Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.3355 106a -1.5839 1.5
93a -9.3355 107a -1.5490 3.36
99a -7.2637 112a 0.1198 2.77
99a -7.2637 113a 0.1531 1.91
99a -7.2637 116a 0.5408 5.41
99a -7.2637 118a 0.7144 1.43
102a -7.0521 115a 0.5300 1.75
102a -7.0521 116a 0.5408 1.09
102a -7.0521 117a 0.6370 22.32
102a -7.0521 123a 1.0288 1.41

104 singlet∆E (eV): 7.05Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.1312 112a 0.1198 1.6
100a -7.1312 114a 0.4214 1.67
101a -7.1115 112a 0.1198 17.28
101a -7.1115 113a 0.1531 3.56
101a -7.1115 114a 0.4214 35.27
101a -7.1115 115a 0.5300 6.43
101a -7.1115 116a 0.5408 3.73
101a -7.1115 117a 0.6370 9.5
101a -7.1115 118a 0.7144 7.05
101a -7.1115 120a 0.8301 2.68

105 singlet∆E (eV): 7.05Osc. strength : 5.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.2637 113a 0.1531 8.78
99a -7.2637 116a 0.5408 5.58
102a -7.0521 114a 0.4214 4.4
102a -7.0521 115a 0.5300 31.83
102a -7.0521 116a 0.5408 1.99
102a -7.0521 117a 0.6370 3.11
102a -7.0521 122a 0.9913 5.65
103a -6.6854 117a 0.6370 1.17
103a -6.6854 119a 0.7907 13.3
103a -6.6854 120a 0.8301 2.39

106 singlet∆E (eV): 7.06Osc. strength : 1.91E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5581 105a -1.9426 1.68
91a -9.8087 108a -1.3224 2.51
92a -9.5611 105a -1.9426 59.16
92a -9.5611 107a -1.5490 6.82
92a -9.5611 108a -1.3224 8.55
93a -9.3355 107a -1.5490 1.37
93a -9.3355 108a -1.3224 1.43
94a -9.2328 106a -1.5839 1.78
94a -9.2328 107a -1.5490 1.17
94a -9.2328 108a -1.3224 7.38

107 singlet∆E (eV): 7.09Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.2637 113a 0.1531 1.11
100a -7.1312 113a 0.1531 10.05
100a -7.1312 114a 0.4214 15.76
100a -7.1312 115a 0.5300 1.92
100a -7.1312 116a 0.5408 2.27
100a -7.1312 117a 0.6370 2.13
100a -7.1312 120a 0.8301 1.76
100a -7.1312 123a 1.0288 1.05
101a -7.1115 114a 0.4214 2
101a -7.1115 115a 0.5300 2.73

108 singlet∆E (eV): 7.10Osc. strength : 7.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.5611 108a -1.3224 1.09
93a -9.3355 107a -1.5490 1.24
93a -9.3355 108a -1.3224 2.16
94a -9.2328 108a -1.3224 10.72
99a -7.2637 114a 0.4214 1.74
99a -7.2637 119a 0.7907 1.01
100a -7.1312 113a 0.1531 6.19
100a -7.1312 114a 0.4214 12.26
100a -7.1312 115a 0.5300 2.23
100a -7.1312 116a 0.5408 4.46

109 singlet∆E (eV): 7.10Osc. strength : 2.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.5611 105a -1.9426 1.89
92a -9.5611 107a -1.5490 1.35
92a -9.5611 108a -1.3224 5.27
93a -9.3355 107a -1.5490 3.43
93a -9.3355 108a -1.3224 3.37
94a -9.2328 108a -1.3224 36.23
99a -7.2637 113a 0.1531 1.6
100a -7.1312 113a 0.1531 3.83
100a -7.1312 114a 0.4214 7.62
100a -7.1312 115a 0.5300 1.7

110 singlet∆E (eV): 7.11Osc. strength : 5.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.5611 108a -1.3224 2.43
94a -9.2328 108a -1.3224 15.28
99a -7.2637 112a 0.1198 2.16
99a -7.2637 113a 0.1531 5.36
99a -7.2637 114a 0.4214 10.13
99a -7.2637 115a 0.5300 2.43
99a -7.2637 116a 0.5408 1.85
99a -7.2637 117a 0.6370 1.63
99a -7.2637 120a 0.8301 1.58
102a -7.0521 114a 0.4214 1.62

111 singlet∆E (eV): 7.13Osc. strength : 2.23E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.1312 114a 0.4214 2.78
100a -7.1312 115a 0.5300 3.72
101a -7.1115 111a -0.0554 1.09
101a -7.1115 113a 0.1531 1.99
101a -7.1115 114a 0.4214 11.83
101a -7.1115 115a 0.5300 49.38
101a -7.1115 117a 0.6370 2.02
101a -7.1115 118a 0.7144 3.2
101a -7.1115 122a 0.9913 6.66
101a -7.1115 124a 1.1471 1.24

112 singlet∆E (eV): 7.14Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.8548 109a -0.3640 2.03
98a -7.4711 115a 0.5300 2.24
98a -7.4711 117a 0.6370 3.95
99a -7.2637 118a 0.7144 1.92
99a -7.2637 121a 0.8590 1.23
100a -7.1312 116a 0.5408 1.02
101a -7.1115 115a 0.5300 2
102a -7.0521 114a 0.4214 1.62
102a -7.0521 115a 0.5300 1.18
102a -7.0521 119a 0.7907 3.43

113 singlet∆E (eV): 7.15Osc. strength : 2.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.2637 112a 0.1198 3.18
99a -7.2637 114a 0.4214 2.16
99a -7.2637 121a 0.8590 3.12
100a -7.1312 116a 0.5408 3.12
102a -7.0521 114a 0.4214 1.14
102a -7.0521 115a 0.5300 1.73
102a -7.0521 118a 0.7144 40.32
103a -6.6854 118a 0.7144 10.7
103a -6.6854 120a 0.8301 1.19
103a -6.6854 121a 0.8590 13.52

114 singlet∆E (eV): 7.17Osc. strength : 4.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.8548 109a -0.3640 11.45
95a -8.8548 110a -0.3247 1.38
96a -8.6161 109a -0.3640 1.89
97a -8.5004 109a -0.3640 1.57
98a -7.4711 109a -0.3640 2.65
98a -7.4711 110a -0.3247 1.84
98a -7.4711 111a -0.0554 3.66
98a -7.4711 112a 0.1198 1.4
98a -7.4711 113a 0.1531 1.9
98a -7.4711 114a 0.4214 3.92

115 singlet∆E (eV): 7.18Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.8548 109a -0.3640 1.4
98a -7.4711 115a 0.5300 1.24
98a -7.4711 117a 0.6370 2.51
99a -7.2637 114a 0.4214 24.63
99a -7.2637 115a 0.5300 3.25
99a -7.2637 118a 0.7144 2.74
99a -7.2637 120a 0.8301 2.83
102a -7.0521 115a 0.5300 8.8
102a -7.0521 116a 0.5408 4.92
102a -7.0521 117a 0.6370 1.51

116 singlet∆E (eV): 7.19Osc. strength : 1.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.1312 112a 0.1198 5.83
100a -7.1312 114a 0.4214 1.57
100a -7.1312 115a 0.5300 6.59
100a -7.1312 118a 0.7144 42.98
100a -7.1312 120a 0.8301 3.28
100a -7.1312 121a 0.8590 9.39
100a -7.1312 123a 1.0288 1.46
100a -7.1312 125a 1.2589 4.57
100a -7.1312 133a 1.8458 1.23
101a -7.1115 118a 0.7144 3.98

117 singlet∆E (eV): 7.20Osc. strength : 5.48E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.2637 112a 0.1198 1.94
99a -7.2637 114a 0.4214 13.66
99a -7.2637 116a 0.5408 22.19
99a -7.2637 118a 0.7144 2.59
100a -7.1312 118a 0.7144 1.83
102a -7.0521 114a 0.4214 2.29
102a -7.0521 115a 0.5300 2.95
102a -7.0521 117a 0.6370 15.48
102a -7.0521 120a 0.8301 1.49
103a -6.6854 121a 0.8590 1.2

118 singlet∆E (eV): 7.20Osc. strength : 5.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.3355 108a -1.3224 5.41
94a -9.2328 108a -1.3224 2.34
95a -8.8548 108a -1.3224 2.48
98a -7.4711 109a -0.3640 1.23
99a -7.2637 114a 0.4214 1.87
99a -7.2637 116a 0.5408 1.02
99a -7.2637 117a 0.6370 6.92
99a -7.2637 118a 0.7144 4.14
102a -7.0521 117a 0.6370 2.62
102a -7.0521 118a 0.7144 1.64

119 singlet∆E (eV): 7.23Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.2637 116a 0.5408 3.02
99a -7.2637 117a 0.6370 1.14
100a -7.1312 114a 0.4214 8.78
100a -7.1312 115a 0.5300 9.5
100a -7.1312 116a 0.5408 8.8
100a -7.1312 117a 0.6370 23.71
100a -7.1312 118a 0.7144 1.28
100a -7.1312 120a 0.8301 3.51
100a -7.1312 121a 0.8590 7.86
100a -7.1312 123a 1.0288 10.08

120 singlet∆E (eV): 7.24Osc. strength : 7.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.2637 116a 0.5408 5.31
99a -7.2637 117a 0.6370 2.46
100a -7.1312 117a 0.6370 6.05
100a -7.1312 118a 0.7144 1.73
100a -7.1312 121a 0.8590 1.15
101a -7.1115 116a 0.5408 9.98
101a -7.1115 117a 0.6370 11.3
101a -7.1115 119a 0.7907 3.1
101a -7.1115 120a 0.8301 7.84
101a -7.1115 123a 1.0288 3.38

121 singlet∆E (eV): 7.25Osc. strength : 2.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.3355 108a -1.3224 3.29
99a -7.2637 114a 0.4214 1.72
99a -7.2637 115a 0.5300 4.94
99a -7.2637 116a 0.5408 8.51
99a -7.2637 117a 0.6370 2.55
99a -7.2637 122a 0.9913 1.68
100a -7.1312 116a 0.5408 1.21
101a -7.1115 116a 0.5408 7.38
101a -7.1115 117a 0.6370 18.95
101a -7.1115 119a 0.7907 2.32

122 singlet∆E (eV): 7.27Osc. strength : 5.90E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.3355 108a -1.3224 2.93
98a -7.4711 114a 0.4214 3.09
99a -7.2637 115a 0.5300 5.73
99a -7.2637 117a 0.6370 2.45
100a -7.1312 114a 0.4214 4.81
100a -7.1312 115a 0.5300 39.13
100a -7.1312 117a 0.6370 10.42
100a -7.1312 118a 0.7144 3.88
100a -7.1312 119a 0.7907 1.35
100a -7.1312 120a 0.8301 1.54

123 singlet∆E (eV): 7.27Osc. strength : 5.01E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.3355 108a -1.3224 33
94a -9.2328 108a -1.3224 2.93
98a -7.4711 113a 0.1531 3.15
98a -7.4711 114a 0.4214 16.26
98a -7.4711 120a 0.8301 1.2
99a -7.2637 117a 0.6370 1.19
100a -7.1312 115a 0.5300 6.12
103a -6.6854 121a 0.8590 1.44
103a -6.6854 124a 1.1471 1.46
103a -6.6854 125a 1.2589 5.29

124 singlet∆E (eV): 7.27Osc. strength : 6.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.3355 108a -1.3224 7.25
98a -7.4711 113a 0.1531 3.86
98a -7.4711 114a 0.4214 21.02
98a -7.4711 120a 0.8301 1.71
99a -7.2637 114a 0.4214 1
99a -7.2637 115a 0.5300 8.26
100a -7.1312 114a 0.4214 1.05
100a -7.1312 115a 0.5300 3.66
101a -7.1115 114a 0.4214 2.79
101a -7.1115 116a 0.5408 4.96

125 singlet∆E (eV): 7.27Osc. strength : 5.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.3355 108a -1.3224 14.3
94a -9.2328 108a -1.3224 1.11
98a -7.4711 113a 0.1531 3.97
98a -7.4711 114a 0.4214 18.53
98a -7.4711 120a 0.8301 1.59
99a -7.2637 115a 0.5300 2.52
101a -7.1115 114a 0.4214 5.5
101a -7.1115 116a 0.5408 10.44
101a -7.1115 117a 0.6370 6.75
101a -7.1115 118a 0.7144 7.41

126 singlet∆E (eV): 7.28Osc. strength : 6.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.3355 108a -1.3224 1.49
98a -7.4711 114a 0.4214 2.69
99a -7.2637 115a 0.5300 25.56
99a -7.2637 117a 0.6370 2.32
99a -7.2637 122a 0.9913 1.92
100a -7.1312 115a 0.5300 4.69
100a -7.1312 117a 0.6370 5.61
100a -7.1312 120a 0.8301 1.6
100a -7.1312 123a 1.0288 1.51
101a -7.1115 114a 0.4214 4.11

127 singlet∆E (eV): 7.29Osc. strength : 7.74E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5581 105a -1.9426 3.46
90a -10.3859 104a -2.2216 1.51
91a -9.8087 105a -1.9426 57.91
91a -9.8087 106a -1.5839 1.07
91a -9.8087 107a -1.5490 9.2
91a -9.8087 108a -1.3224 16.95
92a -9.5611 105a -1.9426 1.96

128 singlet∆E (eV): 7.31Osc. strength : 4.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.3355 108a -1.3224 2.58
97a -8.5004 110a -0.3247 6.29
99a -7.2637 115a 0.5300 10.62
99a -7.2637 116a 0.5408 2.32
99a -7.2637 117a 0.6370 4.47
99a -7.2637 118a 0.7144 2.9
99a -7.2637 121a 0.8590 2.53
102a -7.0521 114a 0.4214 1.76
102a -7.0521 116a 0.5408 1.12
102a -7.0521 117a 0.6370 1.89

129 singlet∆E (eV): 7.33Osc. strength : 4.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.3859 104a -2.2216 3.29
97a -8.5004 110a -0.3247 5.56
99a -7.2637 117a 0.6370 33.72
99a -7.2637 118a 0.7144 6.18
99a -7.2637 120a 0.8301 2.22
99a -7.2637 123a 1.0288 1.87
102a -7.0521 116a 0.5408 4.91
102a -7.0521 119a 0.7907 1.37
102a -7.0521 120a 0.8301 10.51
102a -7.0521 121a 0.8590 4.18

130 singlet∆E (eV): 7.34Osc. strength : 2.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.6161 111a -0.0554 2.91
96a -8.6161 112a 0.1198 1.08
97a -8.5004 109a -0.3640 8.27
97a -8.5004 110a -0.3247 59.43
99a -7.2637 115a 0.5300 5.59
99a -7.2637 117a 0.6370 1.52
103a -6.6854 123a 1.0288 1.19
103a -6.6854 124a 1.1471 1.8
103a -6.6854 125a 1.2589 4.42
103a -6.6854 126a 1.3315 1.1

131 singlet∆E (eV): 7.35Osc. strength : 3.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5581 104a -2.2216 10.89
89a -10.5217 104a -2.2216 4.06
90a -10.3859 104a -2.2216 51.86
90a -10.3859 105a -1.9426 1.96
91a -9.8087 105a -1.9426 1.11
92a -9.5611 104a -2.2216 1.87
92a -9.5611 106a -1.5839 1.46
97a -8.5004 110a -0.3247 2.04
99a -7.2637 118a 0.7144 4.48
99a -7.2637 121a 0.8590 1.66

132 singlet∆E (eV): 7.36Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.8548 109a -0.3640 4.24
98a -7.4711 111a -0.0554 1.16
98a -7.4711 112a 0.1198 7.87
98a -7.4711 113a 0.1531 7.15
98a -7.4711 115a 0.5300 35.79
98a -7.4711 117a 0.6370 3.89
98a -7.4711 120a 0.8301 1.01
98a -7.4711 121a 0.8590 1
98a -7.4711 122a 0.9913 4.06
99a -7.2637 118a 0.7144 3.95

133 singlet∆E (eV): 7.37Osc. strength : 4.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.1312 117a 0.6370 1.67
100a -7.1312 118a 0.7144 1.31
100a -7.1312 121a 0.8590 1.53
101a -7.1115 114a 0.4214 1.35
101a -7.1115 115a 0.5300 5.01
101a -7.1115 117a 0.6370 10.93
101a -7.1115 118a 0.7144 16.48
101a -7.1115 119a 0.7907 1.59
101a -7.1115 120a 0.8301 10.65
101a -7.1115 121a 0.8590 24.07

134 singlet∆E (eV): 7.37Osc. strength : 2.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5581 104a -2.2216 1.43
90a -10.3859 104a -2.2216 4.52
95a -8.8548 109a -0.3640 2.64
96a -8.6161 109a -0.3640 1.43
97a -8.5004 110a -0.3247 1.9
98a -7.4711 112a 0.1198 2.17
98a -7.4711 113a 0.1531 1.93
98a -7.4711 115a 0.5300 9.21
98a -7.4711 117a 0.6370 1.98
98a -7.4711 122a 0.9913 1.16

135 singlet∆E (eV): 7.40Osc. strength : 2.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.1312 114a 0.4214 1
100a -7.1312 116a 0.5408 5.96
100a -7.1312 117a 0.6370 28.16
100a -7.1312 119a 0.7907 2.14
100a -7.1312 120a 0.8301 21.04
100a -7.1312 121a 0.8590 9.72
100a -7.1312 123a 1.0288 13.16
100a -7.1312 127a 1.3945 1.24
100a -7.1312 129a 1.6745 1.39
101a -7.1115 117a 0.6370 2.54

136 singlet∆E (eV): 7.40Osc. strength : 6.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.3355 108a -1.3224 1.03
96a -8.6161 110a -0.3247 6.3
97a -8.5004 111a -0.0554 1.03
99a -7.2637 114a 0.4214 3.72
99a -7.2637 116a 0.5408 3.11
99a -7.2637 117a 0.6370 5.92
99a -7.2637 118a 0.7144 6.64
99a -7.2637 120a 0.8301 3.14
99a -7.2637 123a 1.0288 1.77
102a -7.0521 120a 0.8301 3.77

137 singlet∆E (eV): 7.42Osc. strength : 6.47E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.8548 110a -0.3247 1.08
96a -8.6161 109a -0.3640 5.38
96a -8.6161 110a -0.3247 40.02
97a -8.5004 111a -0.0554 4.81
97a -8.5004 112a 0.1198 2.1
97a -8.5004 113a 0.1531 1.09
99a -7.2637 114a 0.4214 1.82
99a -7.2637 117a 0.6370 1.13
99a -7.2637 120a 0.8301 3.01
99a -7.2637 121a 0.8590 2.92

138 singlet∆E (eV): 7.43Osc. strength : 7.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.8548 109a -0.3640 7.69
96a -8.6161 109a -0.3640 1.61
97a -8.5004 109a -0.3640 1.93
98a -7.4711 111a -0.0554 3.29
98a -7.4711 113a 0.1531 2.43
98a -7.4711 116a 0.5408 34.4
98a -7.4711 117a 0.6370 19.88
98a -7.4711 118a 0.7144 2.41
98a -7.4711 119a 0.7907 1.84
98a -7.4711 121a 0.8590 2.08

139 singlet∆E (eV): 7.44Osc. strength : 1.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.6161 109a -0.3640 2.54
96a -8.6161 110a -0.3247 18.58
97a -8.5004 111a -0.0554 2.1
99a -7.2637 117a 0.6370 4.8
99a -7.2637 118a 0.7144 7.57
99a -7.2637 119a 0.7907 2.89
99a -7.2637 120a 0.8301 13.34
99a -7.2637 121a 0.8590 2.02
99a -7.2637 122a 0.9913 1.02
99a -7.2637 123a 1.0288 8.07

140 singlet∆E (eV): 7.46Osc. strength : 5.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.3859 104a -2.2216 1.76
92a -9.5611 106a -1.5839 88.23
92a -9.5611 107a -1.5490 1.37
92a -9.5611 108a -1.3224 1.71

141 singlet∆E (eV): 7.48Osc. strength : 2.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.3355 108a -1.3224 1.05
99a -7.2637 114a 0.4214 1.75
99a -7.2637 115a 0.5300 4.4
99a -7.2637 116a 0.5408 4.7
99a -7.2637 117a 0.6370 2.77
99a -7.2637 118a 0.7144 1.18
99a -7.2637 120a 0.8301 4.32
99a -7.2637 122a 0.9913 2.53
99a -7.2637 124a 1.1471 1.03
102a -7.0521 114a 0.4214 1.29

142 singlet∆E (eV): 7.52Osc. strength : 2.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5581 104a -2.2216 1.85
93a -9.3355 108a -1.3224 1.48
98a -7.4711 116a 0.5408 1.58
99a -7.2637 116a 0.5408 1.79
99a -7.2637 118a 0.7144 2.43
99a -7.2637 119a 0.7907 8.35
99a -7.2637 120a 0.8301 3.06
99a -7.2637 121a 0.8590 2
99a -7.2637 126a 1.3315 1.67
101a -7.1115 115a 0.5300 2.31

143 singlet∆E (eV): 7.53Osc. strength : 7.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5581 104a -2.2216 7.5
88a -10.5581 105a -1.9426 1.44
88a -10.5581 107a -1.5490 1.17
88a -10.5581 108a -1.3224 1.31
90a -10.3859 104a -2.2216 2.79
92a -9.5611 107a -1.5490 12.53
92a -9.5611 108a -1.3224 3.19
92a -9.5611 109a -0.3640 7.65
93a -9.3355 108a -1.3224 1.28
98a -7.4711 116a 0.5408 9.01

144 singlet∆E (eV): 7.54Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5581 104a -2.2216 27.8
89a -10.5217 105a -1.9426 1.54
90a -10.3859 104a -2.2216 2.44
90a -10.3859 105a -1.9426 11.4
91a -9.8087 104a -2.2216 1.27
99a -7.2637 119a 0.7907 3.45
99a -7.2637 121a 0.8590 1.2
101a -7.1115 115a 0.5300 4.03
101a -7.1115 118a 0.7144 1.2
101a -7.1115 119a 0.7907 1.12

145 singlet∆E (eV): 7.54Osc. strength : 3.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5581 104a -2.2216 22.65
90a -10.3859 104a -2.2216 1.84
90a -10.3859 105a -1.9426 8.89
91a -9.8087 104a -2.2216 1.04
92a -9.5611 107a -1.5490 4.93
92a -9.5611 108a -1.3224 1.61
92a -9.5611 109a -0.3640 7.09
98a -7.4711 116a 0.5408 1.64
99a -7.2637 119a 0.7907 1.19
101a -7.1115 115a 0.5300 3.42

146 singlet∆E (eV): 7.54Osc. strength : 2.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5581 104a -2.2216 1.36
92a -9.5611 107a -1.5490 11.71
92a -9.5611 108a -1.3224 5.47
92a -9.5611 109a -0.3640 5.42
97a -8.5004 109a -0.3640 1.18
98a -7.4711 116a 0.5408 2.56
100a -7.1312 114a 0.4214 1.55
100a -7.1312 116a 0.5408 1.91
100a -7.1312 117a 0.6370 1.68
100a -7.1312 118a 0.7144 3.63

147 singlet∆E (eV): 7.55Osc. strength : 2.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.5611 107a -1.5490 13.16
92a -9.5611 108a -1.3224 6.06
92a -9.5611 109a -0.3640 6.59
97a -8.5004 109a -0.3640 2.11
98a -7.4711 116a 0.5408 7.7
98a -7.4711 117a 0.6370 2.1
98a -7.4711 118a 0.7144 1.67
98a -7.4711 120a 0.8301 1.99
98a -7.4711 121a 0.8590 1.31
98a -7.4711 124a 1.1471 1.37

148 singlet∆E (eV): 7.55Osc. strength : 3.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5581 105a -1.9426 4.22
88a -10.5581 108a -1.3224 2.5
89a -10.5217 104a -2.2216 9.21
90a -10.3859 104a -2.2216 3.88
90a -10.3859 105a -1.9426 11.9
92a -9.5611 109a -0.3640 3.14
95a -8.8548 109a -0.3640 1.48
98a -7.4711 116a 0.5408 6.33
98a -7.4711 117a 0.6370 2
98a -7.4711 118a 0.7144 1.99

149 singlet∆E (eV): 7.56Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5581 105a -1.9426 1.97
90a -10.3859 105a -1.9426 5.41
92a -9.5611 109a -0.3640 1.16
98a -7.4711 116a 0.5408 2.12
99a -7.2637 118a 0.7144 3.93
99a -7.2637 120a 0.8301 9.33
99a -7.2637 121a 0.8590 1.08
100a -7.1312 119a 0.7907 1.13
100a -7.1312 120a 0.8301 1.32
101a -7.1115 119a 0.7907 16.95

150 singlet∆E (eV): 7.56Osc. strength : 9.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5581 105a -1.9426 1.01
90a -10.3859 105a -1.9426 2.75
98a -7.4711 116a 0.5408 1.27
99a -7.2637 118a 0.7144 1.96
99a -7.2637 120a 0.8301 3.6
99a -7.2637 121a 0.8590 1.02
100a -7.1312 119a 0.7907 1.57
100a -7.1312 120a 0.8301 1.86
101a -7.1115 119a 0.7907 36.49
101a -7.1115 120a 0.8301 17.01

151 singlet∆E (eV): 7.58Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.5217 104a -2.2216 36.6
89a -10.5217 105a -1.9426 2.77
90a -10.3859 104a -2.2216 3.44
90a -10.3859 105a -1.9426 1.49
92a -9.5611 109a -0.3640 1.92
95a -8.8548 108a -1.3224 1.88
98a -7.4711 109a -0.3640 1.51
98a -7.4711 116a 0.5408 2.62
98a -7.4711 117a 0.6370 1.8
98a -7.4711 118a 0.7144 3.92

152 singlet∆E (eV): 7.58Osc. strength : 9.94E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.5611 107a -1.5490 1.02
92a -9.5611 109a -0.3640 1.32
99a -7.2637 115a 0.5300 1.92
99a -7.2637 119a 0.7907 23.13
99a -7.2637 120a 0.8301 10.6
99a -7.2637 121a 0.8590 1.41
99a -7.2637 122a 0.9913 2.48
101a -7.1115 119a 0.7907 1.66
101a -7.1115 120a 0.8301 1.19
102a -7.0521 118a 0.7144 2.2

153 singlet∆E (eV): 7.59Osc. strength : 8.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.5217 104a -2.2216 6.17
92a -9.5611 107a -1.5490 22.79
92a -9.5611 108a -1.3224 8.65
92a -9.5611 109a -0.3640 38.15
92a -9.5611 110a -0.3247 3.75
93a -9.3355 109a -0.3640 1.08
94a -9.2328 109a -0.3640 1.74
97a -8.5004 109a -0.3640 4.83

154 singlet∆E (eV): 7.60Osc. strength : 4.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.5217 104a -2.2216 1.94
99a -7.2637 118a 0.7144 3.46
99a -7.2637 119a 0.7907 2.44
99a -7.2637 121a 0.8590 17.52
99a -7.2637 123a 1.0288 3.18
100a -7.1312 118a 0.7144 1.53
100a -7.1312 119a 0.7907 1.09
100a -7.1312 121a 0.8590 6.18
100a -7.1312 123a 1.0288 1.65
102a -7.0521 118a 0.7144 2.88

155 singlet∆E (eV): 7.60Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.2637 119a 0.7907 1.98
99a -7.2637 121a 0.8590 5.84
100a -7.1312 116a 0.5408 2.58
100a -7.1312 118a 0.7144 10.81
100a -7.1312 119a 0.7907 6.46
100a -7.1312 121a 0.8590 33.47
100a -7.1312 123a 1.0288 16.87
100a -7.1312 127a 1.3945 1.73
100a -7.1312 132a 1.7919 1.17
101a -7.1115 121a 0.8590 2.32

156 singlet∆E (eV): 7.61Osc. strength : 2.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5581 104a -2.2216 4.47
88a -10.5581 105a -1.9426 11.81
88a -10.5581 107a -1.5490 1.18
88a -10.5581 108a -1.3224 4.32
89a -10.5217 104a -2.2216 16.56
89a -10.5217 105a -1.9426 2.62
90a -10.3859 105a -1.9426 4.69
91a -9.8087 105a -1.9426 1.15
92a -9.5611 107a -1.5490 1.28
92a -9.5611 109a -0.3640 1.89

157 singlet∆E (eV): 7.63Osc. strength : 2.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5581 105a -1.9426 1.26
91a -9.8087 109a -0.3640 4.39
92a -9.5611 109a -0.3640 1.65
96a -8.6161 109a -0.3640 8.15
96a -8.6161 110a -0.3247 1.29
97a -8.5004 109a -0.3640 32.57
97a -8.5004 110a -0.3247 3.42
98a -7.4711 118a 0.7144 1.54
99a -7.2637 115a 0.5300 1.14
99a -7.2637 119a 0.7907 4.52

158 singlet∆E (eV): 7.64Osc. strength : 3.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.8087 109a -0.3640 3.02
92a -9.5611 109a -0.3640 1.09
96a -8.6161 109a -0.3640 7.06
97a -8.5004 109a -0.3640 21.52
97a -8.5004 110a -0.3247 2.34
98a -7.4711 118a 0.7144 1.27
99a -7.2637 115a 0.5300 1.45
99a -7.2637 119a 0.7907 4.91
99a -7.2637 120a 0.8301 1.22
99a -7.2637 121a 0.8590 2.37

159 singlet∆E (eV): 7.65Osc. strength : 5.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.2637 119a 0.7907 1.12
100a -7.1312 123a 1.0288 5.46
101a -7.1115 116a 0.5408 1.08
101a -7.1115 118a 0.7144 2.15
101a -7.1115 119a 0.7907 7.83
101a -7.1115 120a 0.8301 5.89
101a -7.1115 122a 0.9913 1.11
101a -7.1115 123a 1.0288 43.96
101a -7.1115 124a 1.1471 6.27
101a -7.1115 125a 1.2589 1.3

160 singlet∆E (eV): 7.66Osc. strength : 2.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.6161 109a -0.3640 3.94
98a -7.4711 114a 0.4214 7.89
98a -7.4711 117a 0.6370 3.93
98a -7.4711 118a 0.7144 14.16
98a -7.4711 119a 0.7907 8.22
98a -7.4711 120a 0.8301 17.68
98a -7.4711 121a 0.8590 1.51
98a -7.4711 122a 0.9913 3
98a -7.4711 123a 1.0288 3.16
98a -7.4711 124a 1.1471 4.98

161 singlet∆E (eV): 7.67Osc. strength : 8.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.1312 122a 0.9913 2.61
101a -7.1115 123a 1.0288 2.27
102a -7.0521 122a 0.9913 1.4
102a -7.0521 124a 1.1471 1.75
103a -6.6854 126a 1.3315 1.36
103a -6.6854 129a 1.6745 35.77
103a -6.6854 130a 1.6943 30.61

162 singlet∆E (eV): 7.68Osc. strength : 3.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.8087 106a -1.5839 3.93
100a -7.1312 114a 0.4214 1.94
100a -7.1312 115a 0.5300 3.24
100a -7.1312 118a 0.7144 2.72
100a -7.1312 119a 0.7907 6.1
100a -7.1312 122a 0.9913 38.34
100a -7.1312 124a 1.1471 6.53
100a -7.1312 125a 1.2589 4.02
100a -7.1312 126a 1.3315 1.61
100a -7.1312 127a 1.3945 3.02

163 singlet∆E (eV): 7.69Osc. strength : 5.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5581 105a -1.9426 2.04
88a -10.5581 108a -1.3224 1.3
89a -10.5217 105a -1.9426 1.77
90a -10.3859 105a -1.9426 4.06
91a -9.8087 106a -1.5839 37.44
91a -9.8087 109a -0.3640 6.34
95a -8.8548 109a -0.3640 2.8
96a -8.6161 109a -0.3640 17.18
97a -8.5004 109a -0.3640 6.16
97a -8.5004 111a -0.0554 1.69

164 singlet∆E (eV): 7.69Osc. strength : 9.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5581 105a -1.9426 1.44
88a -10.5581 108a -1.3224 1.51
89a -10.5217 106a -1.5839 1.07
91a -9.8087 106a -1.5839 30.75
91a -9.8087 107a -1.5490 1.12
91a -9.8087 109a -0.3640 1.68
96a -8.6161 109a -0.3640 10.2
97a -8.5004 109a -0.3640 1.08
97a -8.5004 111a -0.0554 4.69
98a -7.4711 120a 0.8301 1.05

165 singlet∆E (eV): 7.70Osc. strength : 9.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5581 104a -2.2216 2.83
88a -10.5581 105a -1.9426 2.41
88a -10.5581 107a -1.5490 1.91
88a -10.5581 108a -1.3224 6.64
89a -10.5217 104a -2.2216 1.96
90a -10.3859 105a -1.9426 15.65
90a -10.3859 107a -1.5490 1.86
90a -10.3859 108a -1.3224 1.16
91a -9.8087 106a -1.5839 1.85
91a -9.8087 109a -0.3640 3.78

166 singlet∆E (eV): 7.71Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5581 105a -1.9426 1.59
88a -10.5581 108a -1.3224 1.15
89a -10.5217 105a -1.9426 1.04
90a -10.3859 105a -1.9426 1.89
91a -9.8087 106a -1.5839 1.52
96a -8.6161 109a -0.3640 2.1
97a -8.5004 109a -0.3640 1.27
97a -8.5004 111a -0.0554 1.34
99a -7.2637 119a 0.7907 1.85
99a -7.2637 120a 0.8301 1.12

167 singlet∆E (eV): 7.71Osc. strength : 8.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5581 104a -2.2216 1.73
88a -10.5581 105a -1.9426 2.45
88a -10.5581 107a -1.5490 1.02
88a -10.5581 108a -1.3224 5.41
89a -10.5217 104a -2.2216 2.19
90a -10.3859 105a -1.9426 5.82
90a -10.3859 106a -1.5839 1.53
90a -10.3859 107a -1.5490 2.41
91a -9.8087 106a -1.5839 4.73
95a -8.8548 109a -0.3640 2.71

168 singlet∆E (eV): 7.73Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.3859 105a -1.9426 1.14
95a -8.8548 110a -0.3247 1.99
96a -8.6161 110a -0.3247 2.08
97a -8.5004 111a -0.0554 18.94
98a -7.4711 120a 0.8301 1.12
99a -7.2637 118a 0.7144 1.52
99a -7.2637 119a 0.7907 1.24
99a -7.2637 122a 0.9913 4.83
99a -7.2637 123a 1.0288 8.98
102a -7.0521 125a 1.2589 18.79

169 singlet∆E (eV): 7.74Osc. strength : 3.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5581 108a -1.3224 1.08
89a -10.5217 105a -1.9426 3.12
91a -9.8087 107a -1.5490 1.17
95a -8.8548 110a -0.3247 1.27
95a -8.8548 111a -0.0554 1.06
96a -8.6161 110a -0.3247 4.64
97a -8.5004 111a -0.0554 38.29
97a -8.5004 113a 0.1531 2.87
99a -7.2637 118a 0.7144 2.29
99a -7.2637 120a 0.8301 1.13

170 singlet∆E (eV): 7.75Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.5217 105a -1.9426 5.98
90a -10.3859 105a -1.9426 1.78
91a -9.8087 109a -0.3640 1.53
95a -8.8548 109a -0.3640 7.68
97a -8.5004 109a -0.3640 1.38
98a -7.4711 116a 0.5408 12.82
98a -7.4711 120a 0.8301 18.19
98a -7.4711 124a 1.1471 17.98
98a -7.4711 125a 1.2589 1.18
98a -7.4711 126a 1.3315 3.24

171 singlet∆E (eV): 7.75Osc. strength : 5.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.5217 105a -1.9426 12.81
89a -10.5217 107a -1.5490 1.18
90a -10.3859 106a -1.5839 1.76
91a -9.8087 106a -1.5839 2.65
91a -9.8087 107a -1.5490 1.4
91a -9.8087 108a -1.3224 1.8
95a -8.8548 109a -0.3640 2.87
97a -8.5004 111a -0.0554 5.45
98a -7.4711 116a 0.5408 3.47
98a -7.4711 120a 0.8301 4.7

172 singlet∆E (eV): 7.76Osc. strength : 9.58E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.5217 105a -1.9426 1.08
91a -9.8087 107a -1.5490 1.53
99a -7.2637 120a 0.8301 1.05
99a -7.2637 122a 0.9913 9.17
99a -7.2637 123a 1.0288 1.94
100a -7.1312 121a 0.8590 1.41
100a -7.1312 124a 1.1471 7.28
100a -7.1312 125a 1.2589 6.05
100a -7.1312 127a 1.3945 1.55
100a -7.1312 129a 1.6745 1.03

173 singlet∆E (eV): 7.76Osc. strength : 3.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.5217 105a -1.9426 13.35
89a -10.5217 107a -1.5490 2.38
90a -10.3859 105a -1.9426 1.2
90a -10.3859 106a -1.5839 2.59
91a -9.8087 106a -1.5839 1.67
91a -9.8087 107a -1.5490 12.36
91a -9.8087 108a -1.3224 6.43
95a -8.8548 110a -0.3247 1.29
100a -7.1312 118a 0.7144 1.28
100a -7.1312 121a 0.8590 2.85

174 singlet∆E (eV): 7.78Osc. strength : 9.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.8548 109a -0.3640 3.78
95a -8.8548 110a -0.3247 4.32
98a -7.4711 112a 0.1198 1.5
98a -7.4711 115a 0.5300 4.72
98a -7.4711 117a 0.6370 4.23
98a -7.4711 118a 0.7144 2.57
98a -7.4711 119a 0.7907 8.63
98a -7.4711 120a 0.8301 3.94
98a -7.4711 122a 0.9913 49.21
98a -7.4711 124a 1.1471 1.17

175 singlet∆E (eV): 7.79Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.5217 105a -1.9426 5.41
91a -9.8087 107a -1.5490 3.39
95a -8.8548 109a -0.3640 2.4
95a -8.8548 110a -0.3247 31.72
95a -8.8548 111a -0.0554 1.5
95a -8.8548 112a 0.1198 1.14
95a -8.8548 113a 0.1531 1.07
96a -8.6161 110a -0.3247 1.43
96a -8.6161 111a -0.0554 1.56
97a -8.5004 112a 0.1198 1.83

176 singlet∆E (eV): 7.80Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.5217 105a -1.9426 2.62
95a -8.8548 110a -0.3247 3.17
99a -7.2637 120a 0.8301 1.27
99a -7.2637 121a 0.8590 1.07
99a -7.2637 122a 0.9913 9.98
99a -7.2637 123a 1.0288 1.18
99a -7.2637 124a 1.1471 9.69
100a -7.1312 122a 0.9913 1.9
101a -7.1115 122a 0.9913 1.35
101a -7.1115 123a 1.0288 2.23

177 singlet∆E (eV): 7.80Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.2637 122a 0.9913 2.35
99a -7.2637 123a 1.0288 3.74
99a -7.2637 124a 1.1471 4.1
100a -7.1312 124a 1.1471 3.4
101a -7.1115 120a 0.8301 3.54
101a -7.1115 122a 0.9913 3.9
101a -7.1115 123a 1.0288 3.61
101a -7.1115 124a 1.1471 36.59
101a -7.1115 126a 1.3315 3.82
101a -7.1115 127a 1.3945 1.11

178 singlet∆E (eV): 7.80Osc. strength : 4.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5581 105a -1.9426 1.17
88a -10.5581 107a -1.5490 1.63
89a -10.5217 105a -1.9426 9.5
90a -10.3859 106a -1.5839 1.6
91a -9.8087 107a -1.5490 28.75
91a -9.8087 108a -1.3224 9.41
95a -8.8548 110a -0.3247 2.32
96a -8.6161 109a -0.3640 1.94
99a -7.2637 122a 0.9913 6.49
99a -7.2637 125a 1.2589 1.08

179 singlet∆E (eV): 7.81Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.8087 107a -1.5490 2.34
99a -7.2637 122a 0.9913 9.82
100a -7.1312 122a 0.9913 1.72
100a -7.1312 126a 1.3315 1.42
101a -7.1115 122a 0.9913 14.9
101a -7.1115 123a 1.0288 2.53
101a -7.1115 124a 1.1471 4.96
101a -7.1115 125a 1.2589 1.22
101a -7.1115 126a 1.3315 16.81
101a -7.1115 127a 1.3945 2.92

180 singlet∆E (eV): 7.81Osc. strength : 8.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5581 105a -1.9426 1.46
91a -9.8087 107a -1.5490 6.37
91a -9.8087 108a -1.3224 2.6
96a -8.6161 111a -0.0554 4.5
97a -8.5004 113a 0.1531 1.47
99a -7.2637 122a 0.9913 10.89
99a -7.2637 123a 1.0288 1.8
99a -7.2637 127a 1.3945 1.49
100a -7.1312 122a 0.9913 3.55
100a -7.1312 124a 1.1471 1.33

181 singlet∆E (eV): 7.82Osc. strength : 4.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.8548 109a -0.3640 2.52
96a -8.6161 111a -0.0554 2.2
98a -7.4711 118a 0.7144 26.01
98a -7.4711 122a 0.9913 1.16
98a -7.4711 123a 1.0288 3.69
98a -7.4711 124a 1.1471 4.63
98a -7.4711 125a 1.2589 5.16
98a -7.4711 127a 1.3945 3.49
100a -7.1312 122a 0.9913 7.17
100a -7.1312 124a 1.1471 3.83

182 singlet∆E (eV): 7.83Osc. strength : 8.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.8548 110a -0.3247 4
96a -8.6161 111a -0.0554 11.07
97a -8.5004 110a -0.3247 1.26
97a -8.5004 111a -0.0554 1.26
97a -8.5004 114a 0.4214 1.42
98a -7.4711 118a 0.7144 5.87
98a -7.4711 125a 1.2589 1.13
99a -7.2637 123a 1.0288 1.18
100a -7.1312 122a 0.9913 14.39
100a -7.1312 124a 1.1471 7.12

183 singlet∆E (eV): 7.84Osc. strength : 2.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.8548 109a -0.3640 1.9
96a -8.6161 111a -0.0554 24.75
97a -8.5004 110a -0.3247 1.43
97a -8.5004 111a -0.0554 1.46
97a -8.5004 114a 0.4214 1.13
98a -7.4711 118a 0.7144 10.74
98a -7.4711 123a 1.0288 1.08
98a -7.4711 124a 1.1471 1.08
98a -7.4711 125a 1.2589 1.67
98a -7.4711 127a 1.3945 1.24

184 singlet∆E (eV): 7.84Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5581 105a -1.9426 1.07
96a -8.6161 111a -0.0554 6.52
98a -7.4711 118a 0.7144 2.48
99a -7.2637 122a 0.9913 1.01
99a -7.2637 124a 1.1471 1.24
100a -7.1312 125a 1.2589 1.45
100a -7.1312 128a 1.4679 1.06
101a -7.1115 121a 0.8590 2.98
101a -7.1115 123a 1.0288 6.17
101a -7.1115 124a 1.1471 4.06

185 singlet∆E (eV): 7.85Osc. strength : 2.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5581 105a -1.9426 39.91
88a -10.5581 106a -1.5839 1.08
88a -10.5581 107a -1.5490 8.65
88a -10.5581 108a -1.3224 12.61
89a -10.5217 105a -1.9426 2.87
90a -10.3859 105a -1.9426 1.66
90a -10.3859 108a -1.3224 4.92
91a -9.8087 105a -1.9426 1.81
91a -9.8087 107a -1.5490 2.41
99a -7.2637 126a 1.3315 1.41

186 singlet∆E (eV): 7.85Osc. strength : 7.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.5217 106a -1.5839 1.12
90a -10.3859 107a -1.5490 1.07
91a -9.8087 109a -0.3640 1.36
96a -8.6161 111a -0.0554 10.69
98a -7.4711 118a 0.7144 1.02
99a -7.2637 122a 0.9913 2.38
99a -7.2637 124a 1.1471 1.67
102a -7.0521 125a 1.2589 1.28
102a -7.0521 126a 1.3315 7.14
102a -7.0521 127a 1.3945 3.09

187 singlet∆E (eV): 7.87Osc. strength : 5.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5581 105a -1.9426 3.28
89a -10.5217 105a -1.9426 4.65
90a -10.3859 106a -1.5839 1.1
91a -9.8087 109a -0.3640 1.64
95a -8.8548 110a -0.3247 2.12
96a -8.6161 111a -0.0554 3.28
99a -7.2637 121a 0.8590 1.91
99a -7.2637 122a 0.9913 1.2
99a -7.2637 124a 1.1471 16.89
99a -7.2637 125a 1.2589 1.52

188 singlet∆E (eV): 7.87Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.5217 106a -1.5839 2.09
91a -9.8087 109a -0.3640 6.38
95a -8.8548 110a -0.3247 5.48
96a -8.6161 109a -0.3640 2.71
96a -8.6161 111a -0.0554 4.88
99a -7.2637 124a 1.1471 5.5
99a -7.2637 125a 1.2589 2.77
102a -7.0521 124a 1.1471 2.77
102a -7.0521 126a 1.3315 1.58
102a -7.0521 128a 1.4679 3.2

189 singlet∆E (eV): 7.88Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.8087 109a -0.3640 4.79
96a -8.6161 109a -0.3640 1.56
100a -7.1312 121a 0.8590 4.73
100a -7.1312 122a 0.9913 2.2
100a -7.1312 124a 1.1471 5.39
100a -7.1312 126a 1.3315 28.76
100a -7.1312 127a 1.3945 14.91
100a -7.1312 128a 1.4679 4.69
100a -7.1312 129a 1.6745 6.3
100a -7.1312 133a 1.8458 2.41

190 singlet∆E (eV): 7.88Osc. strength : 1.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5581 109a -0.3640 1.2
91a -9.8087 107a -1.5490 2.51
91a -9.8087 108a -1.3224 1.28
91a -9.8087 109a -0.3640 42.12
91a -9.8087 110a -0.3247 4.19
95a -8.8548 109a -0.3640 4.48
96a -8.6161 109a -0.3640 12.44
96a -8.6161 110a -0.3247 1.94
98a -7.4711 118a 0.7144 1.27
100a -7.1312 126a 1.3315 2.75

191 singlet∆E (eV): 7.90Osc. strength : 7.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.1312 125a 1.2589 4.12
100a -7.1312 128a 1.4679 1.93
101a -7.1115 121a 0.8590 2.97
101a -7.1115 123a 1.0288 1.62
101a -7.1115 125a 1.2589 50.13
101a -7.1115 128a 1.4679 24.63
101a -7.1115 131a 1.7538 3.46

192 singlet∆E (eV): 7.91Osc. strength : 8.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.5217 106a -1.5839 1.33
90a -10.3859 107a -1.5490 1.23
91a -9.8087 109a -0.3640 1.06
96a -8.6161 110a -0.3247 3.72
96a -8.6161 112a 0.1198 2.69
96a -8.6161 113a 0.1531 12.25
96a -8.6161 114a 0.4214 1.66
97a -8.5004 112a 0.1198 14.09
97a -8.5004 113a 0.1531 31.3
99a -7.2637 122a 0.9913 2.09

193 singlet∆E (eV): 7.92Osc. strength : 3.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4711 118a 0.7144 4.21
98a -7.4711 121a 0.8590 18.01
99a -7.2637 124a 1.1471 3.19
99a -7.2637 125a 1.2589 20.92
102a -7.0521 127a 1.3945 1.99
102a -7.0521 128a 1.4679 5.59
103a -6.6854 131a 1.7538 5.74
103a -6.6854 132a 1.7919 15.53

194 singlet∆E (eV): 7.92Osc. strength : 6.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.5217 105a -1.9426 1.11
89a -10.5217 106a -1.5839 1.28
90a -10.3859 106a -1.5839 7.16
90a -10.3859 107a -1.5490 5.1
96a -8.6161 113a 0.1531 1.17
97a -8.5004 113a 0.1531 2.08
98a -7.4711 118a 0.7144 2.93
98a -7.4711 121a 0.8590 13.69
99a -7.2637 123a 1.0288 1.7
99a -7.2637 125a 1.2589 2.29

195 singlet∆E (eV): 7.93Osc. strength : 4.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.5217 105a -1.9426 3.99
89a -10.5217 106a -1.5839 3.47
89a -10.5217 107a -1.5490 2.15
90a -10.3859 106a -1.5839 5.2
97a -8.5004 112a 0.1198 1.03
97a -8.5004 113a 0.1531 5.82
98a -7.4711 121a 0.8590 4.89
99a -7.2637 124a 1.1471 15.25
102a -7.0521 125a 1.2589 2.96
102a -7.0521 129a 1.6745 15.47

196 singlet∆E (eV): 7.94Osc. strength : 6.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.5004 112a 0.1198 1.64
98a -7.4711 121a 0.8590 4.17
99a -7.2637 120a 0.8301 1.66
99a -7.2637 122a 0.9913 3.67
99a -7.2637 123a 1.0288 1.57
99a -7.2637 125a 1.2589 18.34
99a -7.2637 126a 1.3315 3.67
99a -7.2637 127a 1.3945 7.57
99a -7.2637 128a 1.4679 7.26
100a -7.1312 124a 1.1471 4.47

197 singlet∆E (eV): 7.95Osc. strength : 2.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.5217 106a -1.5839 1.17
98a -7.4711 119a 0.7907 9.95
98a -7.4711 121a 0.8590 2.93
98a -7.4711 122a 0.9913 2.57
99a -7.2637 125a 1.2589 2.78
100a -7.1312 123a 1.0288 1.22
100a -7.1312 124a 1.1471 19.67
100a -7.1312 125a 1.2589 1.22
100a -7.1312 126a 1.3315 5.23
100a -7.1312 127a 1.3945 7.48

198 singlet∆E (eV): 7.95Osc. strength : 2.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4711 119a 0.7907 45.51
98a -7.4711 120a 0.8301 3.01
98a -7.4711 122a 0.9913 12.26
98a -7.4711 124a 1.1471 1.72
99a -7.2637 126a 1.3315 1.67
100a -7.1312 124a 1.1471 3.77
100a -7.1312 127a 1.3945 1.46
100a -7.1312 129a 1.6745 2.2
102a -7.0521 130a 1.6943 2.31
103a -6.6854 132a 1.7919 1.98

199 singlet∆E (eV): 7.96Osc. strength : 2.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.5217 106a -1.5839 3.56
90a -10.3859 106a -1.5839 1.2
90a -10.3859 107a -1.5490 5.11
95a -8.8548 109a -0.3640 1.19
95a -8.8548 110a -0.3247 1.62
96a -8.6161 112a 0.1198 1.02
96a -8.6161 113a 0.1531 1.52
98a -7.4711 118a 0.7144 1.33
98a -7.4711 119a 0.7907 10.4
98a -7.4711 120a 0.8301 2.97

200 singlet∆E (eV): 7.97Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.5004 112a 0.1198 1.17
98a -7.4711 121a 0.8590 7.09
99a -7.2637 125a 1.2589 4.07
99a -7.2637 126a 1.3315 1.37
103a -6.6854 131a 1.7538 7.17
103a -6.6854 132a 1.7919 6.93
103a -6.6854 133a 1.8458 47.77
103a -6.6854 135a 2.0570 1.32

Final results

Total Energy -1932.37812504 Eh
Final Single Point Energy -1932.30026752
CPCM Dielectric -0.38900865 Eh
Nuclear Repulsion 2760.59681369 Eh

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