GENERAL INFO

Title: /Principal_dataset/3b 3b-f-cation_dmso__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328890
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H16N6O2S2
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 C22 1.647982
S2 C20 1.648925
H3 C11 1.084065
N4 C23 1.441002
N4 H41 1.028472
N4 H27 1.025176
N4 H28 1.063135
N5 H29 1.071200
N5 H40 1.028712
N5 H30 1.025690
N5 C17 1.437008
O6 C26 1.230897
O7 C16 1.231203
C8 C15 1.508282
C8 H31 1.092533
C8 C12 1.518661
C8 C25 1.504250
C9 C10 1.387967
C9 H32 1.084235
C9 C11 1.385965
C10 H33 1.083628
C10 C12 1.388814
C11 C13 1.387956
C12 C14 1.393745
C13 C14 1.385994
C13 H34 1.084131
C14 H35 1.085524
C15 C16 1.447492
C15 C17 1.348793
C16 N18 1.369683
C17 N19 1.351613
N18 C20 1.359398
N18 H39 1.014578
N19 C20 1.360851
N19 H38 1.015678
N21 C23 1.349277
N21 H37 1.015539
N21 C22 1.362369
C22 N24 1.359358
C23 C25 1.349890
N24 H36 1.014661
N24 C26 1.370544
C25 C26 1.444575

Solvation input

CPCM Dielectric -0.36830122Eh

Parameters:
Epsilon 46.8260
Refrac 1.4170
Epsilon function type CPCM

Radii (Å):
S 2.4900
H 1.2000
N 1.8900
O 2.2940
C 1.8500

Total SCF energy

Value Units
Total Energy -1855.07002498 Eh
Nuclear Repulsion 2574.27958373 Eh
Electronic Energy -4429.34960871 Eh
One Electron Energy -7606.87793906 Eh
Two Electron Energy 3177.52833035 Eh
Potential Energy -3703.11559431 Eh
Kinetic Energy 1848.04556932 Eh
Virial Ratio 2.00380102

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 4.57874 -4.13591 0.44283
y -0.65056 -1.14583 -1.79639
z 15.37230 -13.44349 1.92882
μ [Debye] 6.79351

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 -68.173534 0.00 0 0.0000
1 singlet -68.037880 3.69 29772 335.885 1.63E-04 2.36E-02 -3.38E-03 -3.52E-02 4.25E-02
2 singlet -68.037331 3.71 29893 334.531 9.42E-05 2.97E-02 -5.23E-03 1.11E-02 3.22E-02
3 singlet -68.027206 3.98 32115 311.383 2.94E-01 -1.44 8.49E-01 4.71E-01 1.73
4 singlet -68.021892 4.13 33281 300.472 3.23E-02 2.10E-02 2.70E-02 5.65E-01 5.66E-01
5 singlet -68.020120 4.17 33670 297.001 1.22E-03 -8.71E-02 6.03E-02 -2.67E-02 1.09E-01
6 singlet -68.019120 4.20 33890 295.077 2.95E-04 3.33E-03 2.74E-02 -4.58E-02 5.35E-02
7 singlet -68.017455 4.25 34255 291.930 8.21E-03 5.65E-02 1.12E-01 2.51E-01 2.81E-01
8 singlet -68.011487 4.41 35565 281.178 3.80E-02 -5.48E-01 -2.64E-02 2.23E-01 5.93E-01
9 singlet -68.009985 4.45 35895 278.597 8.44E-03 -1.71E-01 -2.44E-02 2.17E-01 2.78E-01
10 singlet -68.008240 4.50 36278 275.655 2.77E-03 1.37E-01 -2.79E-02 -7.41E-02 1.58E-01
11 singlet -68.007160 4.53 36515 273.866 5.80E-03 -2.28E-01 5.61E-03 -6.23E-03 2.28E-01
12 singlet -68.006369 4.55 36688 272.570 6.48E-03 -2.35E-01 4.63E-02 2.59E-02 2.41E-01
13 singlet -68.002141 4.66 37616 265.845 2.25E-01 -1.36 2.02E-01 2.45E-01 1.40
14 singlet -67.998062 4.77 38511 259.666 2.69E-01 1.42 -2.49E-01 -4.61E-01 1.51
15 singlet -67.996475 4.82 38860 257.339 3.21E-02 5.16E-01 -4.60E-04 -7.94E-02 5.22E-01
16 singlet -67.992735 4.92 39681 252.015 1.89E-01 1.19 -3.14E-01 2.13E-01 1.25
17 singlet -67.989452 5.01 40401 247.521 4.06E-01 -2.96E-01 1.40E-01 -1.79 1.81
18 singlet -67.988499 5.03 40610 246.246 1.77E-04 8.05E-03 2.98E-02 -2.20E-02 3.79E-02
19 singlet -67.986957 5.08 40949 244.211 1.83E-01 -9.00E-01 2.29E-01 7.83E-01 1.21
20 singlet -67.985981 5.10 41163 242.940 3.05E-02 4.71E-01 -1.13E-01 9.40E-02 4.94E-01
21 singlet -67.981913 5.21 42056 237.783 6.92E-02 1.84E-02 4.55E-02 -7.34E-01 7.36E-01
22 singlet -67.979188 5.29 42654 234.448 3.00E-02 -2.19E-01 1.34E-01 -4.07E-01 4.81E-01
23 singlet -67.977104 5.35 43111 231.961 7.96E-02 -6.83E-01 3.75E-01 2.68E-03 7.80E-01
24 singlet -67.975257 5.40 43517 229.800 1.15E-02 2.69E-01 -7.89E-02 -9.24E-02 2.95E-01
25 singlet -67.972701 5.46 44078 226.875 7.11E-03 1.15E-01 -1.59E-01 -1.20E-01 2.30E-01
26 singlet -67.972019 5.48 44227 226.108 1.21E-02 -2.12E-01 -2.13E-01 1.35E-02 3.01E-01
27 singlet -67.968845 5.57 44924 222.602 2.45E-03 -3.60E-02 3.09E-02 1.25E-01 1.34E-01
28 singlet -67.967908 5.60 45129 221.587 9.44E-03 3.59E-02 7.88E-02 2.47E-01 2.62E-01
29 singlet -67.967396 5.61 45242 221.037 6.39E-03 -8.78E-02 -8.46E-02 -1.77E-01 2.15E-01
30 singlet -67.964450 5.69 45888 217.922 2.93E-03 -8.72E-02 8.07E-02 8.32E-02 1.45E-01
31 singlet -67.960234 5.80 46814 213.615 2.39E-02 -4.87E-02 3.49E-02 -4.05E-01 4.10E-01
32 singlet -67.958933 5.84 47099 212.320 1.12E-02 2.04E-01 -1.04E-01 -1.60E-01 2.79E-01
33 singlet -67.956245 5.91 47689 209.693 9.17E-03 -7.55E-03 -2.18E-01 -1.24E-01 2.51E-01
34 singlet -67.955911 5.92 47762 209.372 8.17E-02 -2.75E-01 -6.98E-01 -6.72E-03 7.50E-01
35 singlet -67.955881 5.92 47769 209.343 1.44E-02 -1.52E-02 3.08E-01 6.57E-02 3.16E-01
36 singlet -67.955516 5.93 47849 208.992 1.26E-02 -1.48E-01 -1.36E-01 -2.15E-01 2.95E-01
37 singlet -67.955088 5.94 47943 208.583 1.09E-02 1.37E-01 -4.10E-02 -2.33E-01 2.74E-01
38 singlet -67.954644 5.96 48041 208.160 1.23E-02 7.32E-02 7.84E-02 -2.70E-01 2.90E-01
39 singlet -67.953761 5.98 48234 207.323 3.57E-03 5.25E-02 1.29E-01 -6.89E-02 1.56E-01
40 singlet -67.953291 5.99 48337 206.881 3.57E-02 -3.22E-01 4.18E-02 -3.70E-01 4.93E-01
41 singlet -67.948728 6.12 49339 202.682 2.56E-02 -3.21E-01 2.56E-01 4.81E-02 4.14E-01
42 singlet -67.947140 6.16 49687 201.260 4.35E-03 -1.57E-01 3.50E-02 -5.22E-02 1.69E-01
43 singlet -67.946838 6.17 49754 200.992 4.38E-02 -3.32E-01 3.28E-01 2.68E-01 5.38E-01
44 singlet -67.946542 6.18 49819 200.730 2.83E-03 -8.82E-02 -1.04E-01 1.03E-03 1.36E-01
45 singlet -67.945629 6.20 50019 199.926 4.76E-03 -1.49E-01 -2.59E-02 -9.14E-02 1.77E-01
46 singlet -67.944527 6.23 50261 198.964 1.82E-02 -1.59E-01 -3.04E-01 4.12E-02 3.46E-01
47 singlet -67.943189 6.27 50555 197.808 2.25E-02 6.16E-02 3.12E-01 2.12E-01 3.82E-01
48 singlet -67.942442 6.29 50719 197.168 7.09E-02 -3.29E-01 4.53E-01 3.82E-01 6.78E-01
49 singlet -67.941194 6.32 50992 196.109 1.16E-01 -2.56E-01 8.28E-01 3.61E-02 8.67E-01
50 singlet -67.938170 6.40 51656 193.590 3.32E-02 -1.65E-01 3.66E-01 2.25E-01 4.60E-01
51 singlet -67.937704 6.42 51758 193.207 3.02E-02 -1.42E-01 2.94E-01 2.91E-01 4.38E-01
52 singlet -67.937206 6.43 51868 192.800 1.43E-02 -2.95E-01 -5.94E-02 2.58E-02 3.02E-01
53 singlet -67.936613 6.45 51998 192.317 9.58E-03 1.64E-01 -3.27E-03 -1.83E-01 2.46E-01
54 singlet -67.935447 6.48 52254 191.375 1.37E-02 4.24E-02 2.11E-01 1.99E-01 2.93E-01
55 singlet -67.935245 6.48 52298 191.214 3.45E-02 -2.75E-01 3.26E-01 1.86E-01 4.66E-01
56 singlet -67.934698 6.50 52418 190.776 6.46E-02 4.29E-02 -5.90E-01 -2.35E-01 6.37E-01
57 singlet -67.934050 6.52 52560 190.259 4.93E-02 -4.75E-02 5.38E-01 1.29E-01 5.55E-01
58 singlet -67.933788 6.52 52618 190.052 2.28E-01 -2.79E-01 1.08 4.07E-01 1.19
59 singlet -67.932979 6.55 52795 189.413 3.48E-02 -3.10E-01 3.22E-01 -1.31E-01 4.66E-01
60 singlet -67.930641 6.61 53309 187.589 1.22E-02 3.10E-02 -2.45E-01 -1.20E-01 2.75E-01
61 singlet -67.929777 6.63 53498 186.924 3.84E-02 2.33E-01 -2.80E-01 -3.21E-01 4.86E-01
62 singlet -67.929626 6.64 53531 186.809 6.69E-02 2.20E-01 -5.87E-01 -1.34E-01 6.41E-01
63 singlet -67.928170 6.68 53851 185.700 4.90E-03 -6.21E-02 -1.49E-01 -6.09E-02 1.73E-01
64 singlet -67.927752 6.69 53943 185.384 7.25E-02 -5.76E-01 2.27E-01 2.41E-01 6.65E-01
65 singlet -67.927069 6.71 54092 184.871 2.98E-03 -5.43E-02 -8.75E-02 8.69E-02 1.34E-01
66 singlet -67.926508 6.72 54216 184.450 3.68E-03 8.69E-02 -1.21E-01 -5.89E-03 1.49E-01
67 singlet -67.926191 6.73 54285 184.214 1.40E-01 8.76E-01 -8.64E-02 -2.77E-01 9.23E-01
68 singlet -67.925364 6.75 54467 183.600 9.80E-02 -7.57E-01 -7.11E-02 -1.20E-01 7.69E-01
69 singlet -67.924586 6.77 54637 183.027 1.64E-02 -9.12E-03 1.97E-01 2.45E-01 3.14E-01
70 singlet -67.924210 6.78 54720 182.750 1.09E-03 4.17E-02 -4.17E-03 -6.93E-02 8.09E-02
71 singlet -67.923991 6.79 54768 182.590 1.05E-02 -2.21E-01 -1.15E-01 3.11E-02 2.52E-01
72 singlet -67.923128 6.81 54957 181.961 3.31E-02 -1.14E-01 -2.15E-01 3.73E-01 4.45E-01
73 singlet -67.922309 6.84 55137 181.368 5.03E-02 2.68E-01 2.14E-01 4.27E-01 5.48E-01
74 singlet -67.922015 6.84 55202 181.156 2.66E-02 3.60E-01 -1.55E-01 -6.57E-02 3.98E-01
75 singlet -67.921933 6.85 55220 181.097 6.05E-03 -1.20E-01 1.30E-01 -6.65E-02 1.89E-01
76 singlet -67.918363 6.94 56003 178.563 6.12E-02 2.64E-01 -1.75E-03 5.38E-01 6.00E-01
77 singlet -67.917821 6.96 56122 178.184 1.21E-01 7.74E-01 3.26E-01 7.34E-02 8.43E-01
78 singlet -67.917313 6.97 56234 177.831 4.15E-02 -3.92E-01 -1.96E-01 -2.25E-01 4.93E-01
79 singlet -67.917124 6.98 56275 177.700 8.81E-03 1.50E-01 4.92E-02 1.62E-01 2.27E-01
80 singlet -67.916703 6.99 56368 177.409 2.39E-02 2.10E-01 7.97E-02 -2.98E-01 3.73E-01
81 singlet -67.916057 7.01 56509 176.963 4.57E-03 8.08E-02 1.29E-01 -5.87E-02 1.63E-01
82 singlet -67.915861 7.01 56552 176.829 3.07E-02 -1.53E-01 -4.54E-02 -3.91E-01 4.23E-01
83 singlet -67.915716 7.02 56584 176.729 4.39E-02 8.12E-02 -2.89E-01 -4.06E-01 5.05E-01
84 singlet -67.914704 7.04 56806 176.039 4.74E-01 -3.72E-01 -4.74E-01 -1.54 1.65
85 singlet -67.914525 7.05 56846 175.917 1.07E-01 -1.88E-01 -2.12E-01 -7.36E-01 7.89E-01
86 singlet -67.913943 7.06 56973 175.522 3.83E-03 -1.99E-02 1.21E-01 -8.42E-02 1.48E-01
87 singlet -67.913810 7.07 57003 175.433 4.88E-03 -1.09E-01 8.23E-02 -9.72E-02 1.67E-01
88 singlet -67.913348 7.08 57104 175.121 9.81E-03 2.62E-02 -1.98E-01 -1.28E-01 2.37E-01
89 singlet -67.912226 7.11 57350 174.369 2.16E-03 1.03E-01 3.91E-02 -9.59E-03 1.11E-01
90 singlet -67.911927 7.12 57416 174.170 3.66E-02 2.48E-01 1.05E-01 3.70E-01 4.58E-01
91 singlet -67.911810 7.12 57442 174.092 1.29E-04 2.21E-02 1.46E-02 -5.85E-03 2.72E-02
92 singlet -67.911501 7.13 57509 173.887 2.40E-01 3.15E-01 3.35E-01 1.07 1.17
93 singlet -67.910769 7.15 57670 173.402 6.20E-02 1.75E-01 2.03E-01 5.31E-01 5.94E-01
94 singlet -67.910019 7.17 57835 172.909 9.97E-03 -1.48E-01 -1.86E-01 7.10E-03 2.38E-01
95 singlet -67.909596 7.18 57927 172.632 1.00E-01 6.45E-01 3.34E-02 3.92E-01 7.56E-01
96 singlet -67.909389 7.19 57973 172.496 2.18E-02 2.71E-02 -9.79E-02 -3.37E-01 3.52E-01
97 singlet -67.908439 7.21 58181 171.878 1.21E-02 -1.72E-01 1.30E-01 -1.47E-01 2.61E-01
98 singlet -67.907660 7.23 58352 171.375 1.62E-02 -2.01E-01 -2.26E-01 3.91E-03 3.02E-01
99 singlet -67.907338 7.24 58423 171.167 9.39E-02 7.09E-01 -9.47E-02 -1.28E-01 7.27E-01
100 singlet -67.906657 7.26 58573 170.730 6.20E-03 -1.69E-01 -7.69E-02 1.52E-02 1.86E-01
101 singlet -67.906111 7.28 58692 170.382 4.39E-03 5.29E-04 -1.47E-01 5.47E-02 1.56E-01
102 singlet -67.905976 7.28 58722 170.296 1.83E-02 2.19E-01 1.10E-01 -2.06E-01 3.20E-01
103 singlet -67.905267 7.30 58878 169.846 7.69E-03 -1.21E-01 -1.67E-01 1.49E-03 2.07E-01
104 singlet -67.904880 7.31 58962 169.601 7.51E-03 1.60E-01 -6.21E-02 -1.10E-01 2.04E-01
105 singlet -67.903473 7.35 59271 168.718 4.58E-02 -5.02E-01 -4.73E-02 -1.79E-02 5.04E-01
106 singlet -67.902744 7.37 59431 168.263 1.84E-02 -1.07E-01 -5.83E-02 -2.95E-01 3.19E-01
107 singlet -67.902397 7.38 59507 168.048 4.52E-03 1.35E-01 -2.84E-02 -7.67E-02 1.58E-01
108 singlet -67.902190 7.38 59553 167.920 5.71E-03 -1.08E-01 -1.01E-03 1.40E-01 1.77E-01
109 singlet -67.902066 7.39 59580 167.843 8.76E-03 1.29E-01 -1.25E-01 -1.26E-01 2.20E-01
110 singlet -67.901555 7.40 59692 167.528 3.75E-03 -1.29E-03 -1.43E-01 -2.22E-03 1.43E-01
111 singlet -67.901455 7.40 59714 167.467 9.64E-03 -2.42E-02 -1.92E-01 -1.25E-01 2.30E-01
112 singlet -67.900467 7.43 59931 166.860 1.90E-03 3.39E-02 -9.39E-02 2.23E-02 1.02E-01
113 singlet -67.900015 7.44 60030 166.584 2.32E-02 -2.38E-01 -2.49E-01 -9.47E-02 3.57E-01
114 singlet -67.899592 7.45 60123 166.327 2.14E-02 3.05E-01 1.54E-01 1.42E-02 3.42E-01
115 singlet -67.899266 7.46 60195 166.129 1.70E-02 -1.14E-01 9.59E-02 2.66E-01 3.05E-01
116 singlet -67.898948 7.47 60264 165.937 8.77E-02 2.77E-02 -6.91E-01 5.79E-03 6.92E-01
117 singlet -67.898934 7.47 60267 165.929 3.60E-03 7.99E-02 9.03E-02 -7.17E-02 1.40E-01
118 singlet -67.898319 7.49 60402 165.558 1.52E-02 -1.43E-01 -2.04E-01 1.44E-01 2.88E-01
119 singlet -67.897456 7.51 60592 165.041 7.00E-03 1.03E-01 -1.29E-01 -1.02E-01 1.95E-01
120 singlet -67.897285 7.52 60629 164.939 2.67E-03 -9.74E-02 -1.95E-02 -6.82E-02 1.20E-01
121 singlet -67.896595 7.54 60781 164.527 1.91E-02 -1.73E-01 2.20E-01 1.58E-01 3.21E-01
122 singlet -67.896398 7.54 60824 164.410 8.37E-03 1.89E-02 -6.56E-02 2.01E-01 2.12E-01
123 singlet -67.895375 7.57 61049 163.806 1.28E-02 2.43E-01 -9.01E-02 -4.30E-02 2.62E-01
124 singlet -67.895209 7.57 61085 163.708 1.64E-03 1.77E-02 -7.57E-02 5.28E-02 9.40E-02
125 singlet -67.895102 7.58 61108 163.645 2.01E-03 6.56E-02 -7.65E-02 2.60E-02 1.04E-01
126 singlet -67.894923 7.58 61148 163.540 8.48E-03 1.86E-01 -1.02E-01 -1.66E-02 2.13E-01
127 singlet -67.894443 7.59 61253 163.259 5.27E-03 -1.29E-01 2.76E-02 -1.04E-01 1.68E-01
128 singlet -67.894341 7.60 61275 163.199 2.90E-03 1.34E-02 1.11E-01 5.43E-02 1.24E-01
129 singlet -67.893722 7.61 61411 162.838 6.55E-03 -1.43E-01 -2.06E-02 1.18E-01 1.87E-01
130 singlet -67.893648 7.62 61428 162.795 6.99E-03 -1.37E-01 1.21E-01 6.30E-02 1.93E-01
131 singlet -67.893476 7.62 61465 162.695 7.89E-03 1.54E-01 -1.34E-01 -1.77E-02 2.05E-01
132 singlet -67.893265 7.63 61512 162.573 8.55E-03 -1.68E-01 -7.24E-02 -1.10E-01 2.13E-01
133 singlet -67.893013 7.63 61567 162.426 1.01E-02 2.17E-01 -5.08E-02 -6.56E-02 2.32E-01
134 singlet -67.891917 7.66 61808 161.794 6.00E-02 3.39E-01 3.99E-01 2.12E-01 5.65E-01
135 singlet -67.891780 7.67 61838 161.715 3.21E-02 2.99E-01 2.62E-01 -1.14E-01 4.13E-01
136 singlet -67.891486 7.67 61902 161.547 1.25E-02 2.33E-01 9.01E-02 -6.51E-02 2.58E-01
137 singlet -67.891323 7.68 61938 161.454 4.66E-03 2.65E-02 1.54E-01 1.17E-02 1.57E-01
138 singlet -67.890872 7.69 62037 161.196 4.14E-03 1.15E-01 -6.43E-02 -6.79E-02 1.48E-01
139 singlet -67.890658 7.70 62084 161.074 1.17E-02 -1.29E-01 2.15E-03 2.13E-01 2.49E-01
140 singlet -67.890348 7.71 62152 160.898 1.42E-02 2.20E-01 1.43E-01 -7.89E-02 2.74E-01
141 singlet -67.890029 7.71 62222 160.717 8.94E-03 -3.77E-02 2.09E-01 4.33E-02 2.17E-01
142 singlet -67.889547 7.73 62328 160.444 3.20E-02 -1.72E-02 2.49E-01 -3.26E-01 4.11E-01
143 singlet -67.888913 7.74 62467 160.087 3.68E-02 2.36E-01 -2.03E-01 -3.11E-01 4.40E-01
144 singlet -67.888604 7.75 62535 159.913 3.78E-03 9.58E-02 -1.03E-01 4.95E-03 1.41E-01
145 singlet -67.888465 7.76 62565 159.835 2.93E-02 2.16E-02 3.91E-01 -2.56E-02 3.93E-01
146 singlet -67.887880 7.77 62693 159.508 1.72E-02 -3.39E-02 -4.03E-02 -2.95E-01 3.00E-01
147 singlet -67.887742 7.78 62724 159.431 6.67E-03 1.42E-01 -2.42E-02 -1.18E-01 1.87E-01
148 singlet -67.887459 7.78 62786 159.273 2.21E-02 -3.38E-01 -4.02E-02 -6.23E-03 3.41E-01
149 singlet -67.886875 7.80 62914 158.948 6.89E-03 -7.68E-02 6.89E-02 -1.59E-01 1.89E-01
150 singlet -67.886399 7.81 63018 158.685 5.45E-03 1.63E-01 -8.54E-03 4.27E-02 1.68E-01
151 singlet -67.886125 7.82 63079 158.534 9.31E-04 3.01E-02 -1.17E-02 -6.17E-02 6.97E-02
152 singlet -67.885971 7.82 63113 158.449 5.88E-03 1.33E-01 7.28E-02 8.67E-02 1.75E-01
153 singlet -67.885089 7.85 63306 157.964 6.50E-03 1.77E-01 1.22E-02 -4.71E-02 1.83E-01
154 singlet -67.884820 7.86 63365 157.817 4.03E-03 3.99E-02 -1.98E-02 -1.37E-01 1.44E-01
155 singlet -67.884420 7.87 63453 157.599 5.54E-03 1.26E-01 -6.21E-02 -9.39E-02 1.69E-01
156 singlet -67.884237 7.87 63493 157.499 7.21E-03 5.98E-02 -1.83E-01 -1.23E-02 1.93E-01
157 singlet -67.884069 7.88 63530 157.408 4.48E-03 1.10E-01 6.38E-02 8.29E-02 1.52E-01
158 singlet -67.883595 7.89 63634 157.151 1.73E-03 -6.17E-02 5.13E-02 5.01E-02 9.47E-02
159 singlet -67.883287 7.90 63702 156.983 5.54E-03 9.72E-02 -4.90E-02 -1.29E-01 1.69E-01
160 singlet -67.882968 7.91 63772 156.811 2.24E-02 -1.94E-01 1.31E-01 2.46E-01 3.40E-01
161 singlet -67.882896 7.91 63787 156.772 3.85E-03 5.01E-02 -9.66E-02 8.95E-02 1.40E-01
162 singlet -67.882566 7.92 63860 156.595 1.35E-02 -2.33E-01 -3.09E-02 1.20E-01 2.64E-01
163 singlet -67.882181 7.93 63944 156.388 3.23E-03 -5.44E-02 -7.40E-03 1.16E-01 1.29E-01
164 singlet -67.882154 7.93 63950 156.373 2.76E-02 -3.41E-01 1.59E-01 1.11E-03 3.77E-01
165 singlet -67.881945 7.93 63996 156.261 8.52E-02 -5.65E-01 2.85E-01 1.92E-01 6.62E-01
166 singlet -67.881699 7.94 64050 156.129 9.50E-03 2.85E-02 7.28E-02 -2.06E-01 2.21E-01
167 singlet -67.881644 7.94 64062 156.100 3.17E-02 -3.70E-01 6.46E-02 -1.45E-01 4.03E-01
168 singlet -67.880984 7.96 64207 155.748 2.58E-02 -3.44E-01 3.82E-02 1.13E-01 3.64E-01
169 singlet -67.880570 7.97 64298 155.528 3.40E-03 6.13E-03 1.55E-02 1.31E-01 1.32E-01
170 singlet -67.880006 7.99 64422 155.229 3.27E-02 3.81E-01 -2.16E-02 -1.46E-01 4.09E-01
171 singlet -67.879959 7.99 64432 155.204 1.07E-02 1.05E-01 2.09E-01 3.75E-03 2.34E-01
172 singlet -67.879462 8.00 64541 154.942 1.50E-02 -1.47E-01 -1.75E-01 -1.56E-01 2.77E-01
173 singlet -67.879141 8.01 64612 154.773 1.50E-02 -2.58E-01 -8.71E-02 4.91E-02 2.76E-01
174 singlet -67.879005 8.01 64641 154.702 3.51E-02 -4.14E-01 3.15E-02 7.72E-02 4.23E-01
175 singlet -67.878541 8.03 64743 154.458 4.67E-02 -2.83E-01 3.96E-01 -2.04E-02 4.87E-01
176 singlet -67.878219 8.04 64814 154.290 2.80E-02 -2.15E-01 -3.04E-01 -5.82E-02 3.77E-01
177 singlet -67.878113 8.04 64837 154.234 9.40E-03 1.99E-01 -7.26E-02 -4.96E-02 2.18E-01
178 singlet -67.877834 8.05 64898 154.089 2.62E-02 -3.26E-02 -2.96E-01 -2.10E-01 3.64E-01
179 singlet -67.877432 8.06 64987 153.880 3.71E-03 8.76E-02 -9.35E-02 4.90E-02 1.37E-01
180 singlet -67.877315 8.06 65012 153.819 3.25E-02 -2.52E-01 1.83E-01 2.59E-01 4.06E-01
181 singlet -67.877070 8.07 65066 153.692 4.45E-02 -8.10E-02 4.31E-01 1.82E-01 4.74E-01
182 singlet -67.876997 8.07 65082 153.654 1.91E-02 1.82E-01 -2.47E-01 -4.22E-02 3.10E-01
183 singlet -67.876534 8.08 65184 153.414 4.67E-03 1.16E-01 -2.71E-02 9.62E-02 1.53E-01
184 singlet -67.876217 8.09 65253 153.251 1.32E-02 -2.07E-02 2.47E-01 7.16E-02 2.58E-01
185 singlet -67.875751 8.10 65356 153.011 2.70E-03 -6.88E-02 3.63E-02 8.69E-02 1.16E-01
186 singlet -67.875059 8.12 65507 152.656 7.78E-02 -4.10E-01 4.33E-01 1.85E-01 6.25E-01
187 singlet -67.874702 8.13 65586 152.474 1.49E-02 6.94E-02 -1.49E-01 -2.18E-01 2.73E-01
188 singlet -67.874373 8.14 65658 152.306 4.80E-02 1.08E-01 -4.21E-01 -2.25E-01 4.90E-01
189 singlet -67.874047 8.15 65730 152.140 7.27E-03 3.53E-02 -1.60E-01 -9.71E-02 1.90E-01
190 singlet -67.873841 8.15 65775 152.036 2.25E-02 -8.49E-02 -2.81E-01 1.61E-01 3.35E-01
191 singlet -67.873152 8.17 65926 151.687 3.63E-02 -3.09E-01 -2.90E-01 4.01E-02 4.25E-01
192 singlet -67.873128 8.17 65931 151.675 4.05E-03 -6.55E-02 -2.38E-02 1.24E-01 1.42E-01
193 singlet -67.872269 8.20 66120 151.243 1.25E-02 2.65E-02 -9.04E-02 -2.31E-01 2.50E-01
194 singlet -67.871769 8.21 66229 150.992 1.02E-01 2.35E-01 -6.13E-01 -2.82E-01 7.15E-01
195 singlet -67.871500 8.22 66288 150.857 1.94E-02 -1.88E-01 2.43E-01 4.27E-02 3.11E-01
196 singlet -67.871310 8.22 66330 150.763 3.70E-02 3.49E-01 -2.32E-01 -8.86E-02 4.28E-01
197 singlet -67.871064 8.23 66384 150.640 1.19E-02 -1.43E-01 1.94E-01 -3.30E-02 2.43E-01
198 singlet -67.870868 8.24 66427 150.542 6.11E-03 5.90E-04 1.12E-01 -1.32E-01 1.74E-01
199 singlet -67.870461 8.25 66517 150.340 4.63E-03 6.62E-02 -3.23E-02 1.32E-01 1.51E-01
200 singlet -67.870360 8.25 66539 150.290 1.18E-02 1.36E-01 -1.82E-01 -8.12E-02 2.41E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.69Osc. strength : 1.63E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2211 97a -2.3823 47.34
94a -7.2211 98a -2.0782 6.94
94a -7.2211 99a -1.7167 18.09
94a -7.2211 100a -1.6306 11.54
95a -7.1959 97a -2.3823 11.24
95a -7.1959 99a -1.7167 2.53

2 singlet∆E (eV): 3.71Osc. strength : 9.42E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2211 97a -2.3823 10.51
94a -7.2211 99a -1.7167 1.89
95a -7.1959 97a -2.3823 44.61
95a -7.1959 98a -2.0782 11.37
95a -7.1959 99a -1.7167 3.21
95a -7.1959 100a -1.6306 26.69

3 singlet∆E (eV): 3.98Osc. strength : 2.94E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3177 98a -2.0782 4.23
96a -7.1029 97a -2.3823 88.36
96a -7.1029 99a -1.7167 1.78

4 singlet∆E (eV): 4.13Osc. strength : 3.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3177 97a -2.3823 54.45
93a -7.3177 99a -1.7167 4.51
96a -7.1029 98a -2.0782 31.71
96a -7.1029 100a -1.6306 1.73

5 singlet∆E (eV): 4.17Osc. strength : 1.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6020 97a -2.3823 1.3
94a -7.2211 97a -2.3823 13.99
94a -7.2211 98a -2.0782 17.17
94a -7.2211 99a -1.7167 41.71
94a -7.2211 100a -1.6306 8.52
95a -7.1959 97a -2.3823 1.51
95a -7.1959 98a -2.0782 1.55
95a -7.1959 99a -1.7167 4.09
96a -7.1029 98a -2.0782 7.4

6 singlet∆E (eV): 4.20Osc. strength : 2.95E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2211 97a -2.3823 1.1
94a -7.2211 99a -1.7167 2.26
94a -7.2211 100a -1.6306 2.22
95a -7.1959 97a -2.3823 10.32
95a -7.1959 98a -2.0782 26.39
95a -7.1959 99a -1.7167 17.51
95a -7.1959 100a -1.6306 37.13

7 singlet∆E (eV): 4.25Osc. strength : 8.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6020 97a -2.3823 13.05
93a -7.3177 97a -2.3823 29.27
93a -7.3177 98a -2.0782 2.95
94a -7.2211 98a -2.0782 3.61
94a -7.2211 99a -1.7167 2.24
96a -7.1029 97a -2.3823 1.23
96a -7.1029 98a -2.0782 42.15

8 singlet∆E (eV): 4.41Osc. strength : 3.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.6667 97a -2.3823 2.64
92a -7.6020 97a -2.3823 10.92
92a -7.6020 98a -2.0782 1.01
93a -7.3177 97a -2.3823 1.21
93a -7.3177 98a -2.0782 70.71
94a -7.2211 97a -2.3823 1.31
94a -7.2211 98a -2.0782 2.67
96a -7.1029 97a -2.3823 3.88
96a -7.1029 99a -1.7167 1.47

9 singlet∆E (eV): 4.45Osc. strength : 8.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.6667 97a -2.3823 3.15
92a -7.6020 97a -2.3823 67.2
93a -7.3177 97a -2.3823 6.37
93a -7.3177 98a -2.0782 7.97
96a -7.1029 98a -2.0782 10.98

10 singlet∆E (eV): 4.50Osc. strength : 2.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2211 97a -2.3823 3.54
94a -7.2211 98a -2.0782 3.09
95a -7.1959 97a -2.3823 28.38
95a -7.1959 98a -2.0782 56.31
95a -7.1959 99a -1.7167 1.54
95a -7.1959 100a -1.6306 5.35

11 singlet∆E (eV): 4.53Osc. strength : 5.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.6667 97a -2.3823 88.25
92a -7.6020 98a -2.0782 1.98
93a -7.3177 98a -2.0782 4
96a -7.1029 98a -2.0782 1.91

12 singlet∆E (eV): 4.55Osc. strength : 6.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.6667 97a -2.3823 1.28
92a -7.6020 97a -2.3823 3.13
93a -7.3177 98a -2.0782 1.62
94a -7.2211 97a -2.3823 18.59
94a -7.2211 98a -2.0782 62.62
94a -7.2211 99a -1.7167 4.56
94a -7.2211 100a -1.6306 1.28
95a -7.1959 97a -2.3823 2.12
95a -7.1959 98a -2.0782 2.64

13 singlet∆E (eV): 4.66Osc. strength : 2.25E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.6667 97a -2.3823 2.31
91a -7.6667 98a -2.0782 1.12
92a -7.6020 98a -2.0782 61.82
93a -7.3177 98a -2.0782 1.1
96a -7.1029 97a -2.3823 1.8
96a -7.1029 99a -1.7167 25.12
96a -7.1029 100a -1.6306 1.62

14 singlet∆E (eV): 4.77Osc. strength : 2.69E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.6667 98a -2.0782 14.3
92a -7.6020 98a -2.0782 30.15
93a -7.3177 98a -2.0782 2.4
96a -7.1029 99a -1.7167 48.95

15 singlet∆E (eV): 4.82Osc. strength : 3.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.6667 98a -2.0782 81.88
92a -7.6020 98a -2.0782 1.23
96a -7.1029 99a -1.7167 13.81

16 singlet∆E (eV): 4.92Osc. strength : 1.89E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.6667 98a -2.0782 1.11
92a -7.6020 99a -1.7167 1.07
93a -7.3177 99a -1.7167 29.63
93a -7.3177 100a -1.6306 2.14
96a -7.1029 99a -1.7167 1.96
96a -7.1029 100a -1.6306 59.39

17 singlet∆E (eV): 5.01Osc. strength : 4.06E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6020 99a -1.7167 4.57
93a -7.3177 97a -2.3823 3.53
93a -7.3177 99a -1.7167 51.81
93a -7.3177 100a -1.6306 3.77
94a -7.2211 99a -1.7167 1.65
96a -7.1029 98a -2.0782 1.04
96a -7.1029 100a -1.6306 22.75

18 singlet∆E (eV): 5.03Osc. strength : 1.77E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2211 99a -1.7167 5.81
94a -7.2211 100a -1.6306 1.7
95a -7.1959 99a -1.7167 66.67
95a -7.1959 100a -1.6306 23.67

19 singlet∆E (eV): 5.08Osc. strength : 1.83E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3177 100a -1.6306 71.73
94a -7.2211 99a -1.7167 1.34
94a -7.2211 100a -1.6306 12.58
96a -7.1029 100a -1.6306 6.52

20 singlet∆E (eV): 5.10Osc. strength : 3.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3177 99a -1.7167 1.64
93a -7.3177 100a -1.6306 14.62
94a -7.2211 99a -1.7167 17.74
94a -7.2211 100a -1.6306 57.49
95a -7.1959 100a -1.6306 4.61

21 singlet∆E (eV): 5.21Osc. strength : 6.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.6667 99a -1.7167 3.32
92a -7.6020 97a -2.3823 1.17
92a -7.6020 99a -1.7167 84.3
93a -7.3177 99a -1.7167 3.63

22 singlet∆E (eV): 5.29Osc. strength : 3.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.6667 99a -1.7167 84.66
91a -7.6667 101a -0.7604 1.25
92a -7.6020 99a -1.7167 2.15
92a -7.6020 100a -1.6306 3.8
92a -7.6020 101a -0.7604 1.84

23 singlet∆E (eV): 5.35Osc. strength : 7.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.6357 97a -2.3823 4.99
91a -7.6667 99a -1.7167 5.59
92a -7.6020 100a -1.6306 85.61

24 singlet∆E (eV): 5.40Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.6667 99a -1.7167 2.34
91a -7.6667 100a -1.6306 59.42
91a -7.6667 101a -0.7604 8.38
91a -7.6667 102a -0.5740 4.46
92a -7.6020 99a -1.7167 1.9
92a -7.6020 101a -0.7604 7.49
92a -7.6020 102a -0.5740 4.59
93a -7.3177 102a -0.5740 3.82
96a -7.1029 101a -0.7604 1.09
96a -7.1029 102a -0.5740 1.64

25 singlet∆E (eV): 5.46Osc. strength : 7.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.6667 99a -1.7167 1.94
91a -7.6667 100a -1.6306 38.21
91a -7.6667 101a -0.7604 16.17
91a -7.6667 102a -0.5740 8.87
91a -7.6667 103a -0.4041 1.05
92a -7.6020 101a -0.7604 10.81
92a -7.6020 102a -0.5740 6.99
93a -7.3177 102a -0.5740 6.88
96a -7.1029 101a -0.7604 1.87
96a -7.1029 102a -0.5740 3.12

26 singlet∆E (eV): 5.48Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4597 98a -2.0782 1.49
88a -9.3886 97a -2.3823 1.57
88a -9.3886 98a -2.0782 1.25
89a -8.8183 98a -2.0782 1.65
90a -8.6357 97a -2.3823 79.23
92a -7.6020 100a -1.6306 4.02
93a -7.3177 100a -1.6306 1.7

27 singlet∆E (eV): 5.57Osc. strength : 2.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4597 98a -2.0782 8.09
88a -9.3886 97a -2.3823 28.37
88a -9.3886 98a -2.0782 23.17
88a -9.3886 99a -1.7167 6.22
88a -9.3886 100a -1.6306 3.71
89a -8.8183 97a -2.3823 18.7
90a -8.6357 97a -2.3823 1.9
90a -8.6357 98a -2.0782 3.86

28 singlet∆E (eV): 5.60Osc. strength : 9.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4597 97a -2.3823 24.08
87a -9.4597 98a -2.0782 5.33
87a -9.4597 99a -1.7167 7.31
88a -9.3886 98a -2.0782 19.22
88a -9.3886 100a -1.6306 1.48
89a -8.8183 97a -2.3823 36.06

29 singlet∆E (eV): 5.61Osc. strength : 6.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4597 97a -2.3823 16.74
87a -9.4597 98a -2.0782 17.49
87a -9.4597 99a -1.7167 5.18
88a -9.3886 97a -2.3823 11.63
88a -9.3886 99a -1.7167 2.75
89a -8.8183 97a -2.3823 33.61
90a -8.6357 97a -2.3823 1.8
90a -8.6357 98a -2.0782 2.74

30 singlet∆E (eV): 5.69Osc. strength : 2.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.6357 101a -0.7604 1.06
92a -7.6020 101a -0.7604 1.42
96a -7.1029 101a -0.7604 93.62

31 singlet∆E (eV): 5.80Osc. strength : 2.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.5485 100a -1.6306 1.01
88a -9.3886 98a -2.0782 1.18
89a -8.8183 97a -2.3823 2.99
89a -8.8183 99a -1.7167 2.42
90a -8.6357 98a -2.0782 82.32
90a -8.6357 100a -1.6306 1.78
93a -7.3177 101a -0.7604 1.26

32 singlet∆E (eV): 5.84Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3177 102a -0.5740 1.72
93a -7.3177 104a -0.1195 5.99
96a -7.1029 102a -0.5740 44.38
96a -7.1029 103a -0.4041 38.93
96a -7.1029 104a -0.1195 1.1
96a -7.1029 106a 0.1146 1.35

33 singlet∆E (eV): 5.91Osc. strength : 9.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.8183 98a -2.0782 3.17
94a -7.2211 102a -0.5740 1.33
94a -7.2211 103a -0.4041 2.42
94a -7.2211 104a -0.1195 8.18
94a -7.2211 105a 0.0921 1.52
95a -7.1959 101a -0.7604 18.29
95a -7.1959 102a -0.5740 10.1
95a -7.1959 103a -0.4041 28.84
95a -7.1959 104a -0.1195 11.53
95a -7.1959 105a 0.0921 2.9

34 singlet∆E (eV): 5.92Osc. strength : 8.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.8183 98a -2.0782 2.73
94a -7.2211 101a -0.7604 7.61
94a -7.2211 102a -0.5740 14.42
94a -7.2211 103a -0.4041 35.61
94a -7.2211 104a -0.1195 6.46
94a -7.2211 106a 0.1146 7.2
95a -7.1959 103a -0.4041 2.64
95a -7.1959 104a -0.1195 13.23
95a -7.1959 105a 0.0921 2.68

35 singlet∆E (eV): 5.92Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.8183 98a -2.0782 67.27
89a -8.8183 99a -1.7167 1.94
89a -8.8183 100a -1.6306 3.52
90a -8.6357 99a -1.7167 12
93a -7.3177 101a -0.7604 1
94a -7.2211 103a -0.4041 1.77
94a -7.2211 104a -0.1195 1.24
95a -7.1959 103a -0.4041 1.57

36 singlet∆E (eV): 5.93Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3177 101a -0.7604 5.19
94a -7.2211 104a -0.1195 1.23
95a -7.1959 101a -0.7604 72.33
95a -7.1959 102a -0.5740 2.55
95a -7.1959 103a -0.4041 8.72
95a -7.1959 104a -0.1195 3.46

37 singlet∆E (eV): 5.94Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.8183 98a -2.0782 1.15
91a -7.6667 102a -0.5740 1.45
92a -7.6020 101a -0.7604 1.25
93a -7.3177 101a -0.7604 76.46
93a -7.3177 102a -0.5740 1.09
94a -7.2211 101a -0.7604 2.61
95a -7.1959 101a -0.7604 6.42
96a -7.1029 102a -0.5740 2.2

38 singlet∆E (eV): 5.96Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3177 102a -0.5740 8.82
93a -7.3177 103a -0.4041 4.38
96a -7.1029 102a -0.5740 33.23
96a -7.1029 103a -0.4041 34.08
96a -7.1029 104a -0.1195 10.69
96a -7.1029 105a 0.0921 1.26

39 singlet∆E (eV): 5.98Osc. strength : 3.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3177 101a -0.7604 3.13
94a -7.2211 101a -0.7604 85.14
94a -7.2211 103a -0.4041 4.26
94a -7.2211 104a -0.1195 1.03
95a -7.1959 101a -0.7604 1.44

40 singlet∆E (eV): 5.99Osc. strength : 3.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6020 102a -0.5740 2.39
93a -7.3177 101a -0.7604 2.74
93a -7.3177 102a -0.5740 5.44
93a -7.3177 103a -0.4041 34.61
93a -7.3177 104a -0.1195 2.01
93a -7.3177 106a 0.1146 2.4
96a -7.1029 102a -0.5740 9.41
96a -7.1029 103a -0.4041 8.61
96a -7.1029 104a -0.1195 23.01
96a -7.1029 105a 0.0921 1.51

41 singlet∆E (eV): 6.12Osc. strength : 2.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4597 97a -2.3823 9.81
87a -9.4597 98a -2.0782 4.7
87a -9.4597 100a -1.6306 1.83
88a -9.3886 97a -2.3823 45.3
88a -9.3886 98a -2.0782 17.69
88a -9.3886 99a -1.7167 3.7
88a -9.3886 100a -1.6306 8.16
89a -8.8183 99a -1.7167 1.44
90a -8.6357 99a -1.7167 1.75
90a -8.6357 100a -1.6306 2

42 singlet∆E (eV): 6.16Osc. strength : 4.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6020 101a -0.7604 1.05
94a -7.2211 102a -0.5740 3.62
95a -7.1959 102a -0.5740 78.09
95a -7.1959 103a -0.4041 11.26

43 singlet∆E (eV): 6.17Osc. strength : 4.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4597 97a -2.3823 35.86
87a -9.4597 98a -2.0782 20.48
87a -9.4597 99a -1.7167 9.1
87a -9.4597 100a -1.6306 3.12
88a -9.3886 97a -2.3823 4.98
88a -9.3886 98a -2.0782 4.39
88a -9.3886 99a -1.7167 3.24
89a -8.8183 99a -1.7167 3.45
90a -8.6357 99a -1.7167 5.41
90a -8.6357 100a -1.6306 3.78

44 singlet∆E (eV): 6.18Osc. strength : 2.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6020 101a -0.7604 1.17
94a -7.2211 102a -0.5740 74.5
94a -7.2211 103a -0.4041 12.03
94a -7.2211 106a 0.1146 1.26
95a -7.1959 102a -0.5740 5.11

45 singlet∆E (eV): 6.20Osc. strength : 4.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.6667 101a -0.7604 5.4
91a -7.6667 102a -0.5740 13.1
92a -7.6020 101a -0.7604 22.07
92a -7.6020 103a -0.4041 1.25
93a -7.3177 102a -0.5740 42.6
93a -7.3177 103a -0.4041 2.33
96a -7.1029 104a -0.1195 3.96

46 singlet∆E (eV): 6.23Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.6357 99a -1.7167 1.99
90a -8.6357 100a -1.6306 1.38
91a -7.6667 101a -0.7604 19.61
91a -7.6667 102a -0.5740 2.02
92a -7.6020 101a -0.7604 13.37
92a -7.6020 102a -0.5740 25.76
93a -7.3177 102a -0.5740 21.13
93a -7.3177 103a -0.4041 5.16
94a -7.2211 102a -0.5740 1.37

47 singlet∆E (eV): 6.27Osc. strength : 2.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4597 97a -2.3823 4.04
87a -9.4597 98a -2.0782 1.42
90a -8.6357 99a -1.7167 16.84
90a -8.6357 100a -1.6306 19.92
92a -7.6020 102a -0.5740 1.05
92a -7.6020 103a -0.4041 9.13
93a -7.3177 103a -0.4041 11.78
93a -7.3177 104a -0.1195 1.08
96a -7.1029 103a -0.4041 2.5
96a -7.1029 104a -0.1195 10.47

48 singlet∆E (eV): 6.29Osc. strength : 7.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4597 97a -2.3823 1.28
89a -8.8183 98a -2.0782 1.55
89a -8.8183 99a -1.7167 1.72
89a -8.8183 100a -1.6306 2.26
90a -8.6357 99a -1.7167 29.76
90a -8.6357 100a -1.6306 12.15
91a -7.6667 101a -0.7604 2.04
91a -7.6667 102a -0.5740 1.65
92a -7.6020 101a -0.7604 1.56
92a -7.6020 103a -0.4041 6.79

49 singlet∆E (eV): 6.32Osc. strength : 1.16E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4597 97a -2.3823 1.14
88a -9.3886 97a -2.3823 1.82
89a -8.8183 98a -2.0782 3.02
89a -8.8183 99a -1.7167 5.89
89a -8.8183 100a -1.6306 5.65
90a -8.6357 98a -2.0782 1.59
90a -8.6357 99a -1.7167 20.38
90a -8.6357 100a -1.6306 44.01
92a -7.6020 102a -0.5740 3.01
93a -7.3177 103a -0.4041 1.33

50 singlet∆E (eV): 6.40Osc. strength : 3.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.8183 99a -1.7167 20.26
90a -8.6357 100a -1.6306 1.83
92a -7.6020 103a -0.4041 10.77
92a -7.6020 105a 0.0921 1.02
93a -7.3177 104a -0.1195 11.64
93a -7.3177 106a 0.1146 4.86
94a -7.2211 103a -0.4041 1.62
94a -7.2211 104a -0.1195 1.53
94a -7.2211 106a 0.1146 1.37
95a -7.1959 103a -0.4041 3.2

51 singlet∆E (eV): 6.42Osc. strength : 3.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4597 97a -2.3823 1.43
88a -9.3886 98a -2.0782 2.23
89a -8.8183 99a -1.7167 42.2
89a -8.8183 100a -1.6306 3.72
90a -8.6357 100a -1.6306 4.53
91a -7.6667 103a -0.4041 3.2
92a -7.6020 102a -0.5740 1.17
92a -7.6020 103a -0.4041 4.3
93a -7.3177 103a -0.4041 1.48
93a -7.3177 104a -0.1195 5.2

52 singlet∆E (eV): 6.43Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.8183 99a -1.7167 5.41
94a -7.2211 103a -0.4041 6.15
94a -7.2211 104a -0.1195 1.85
95a -7.1959 102a -0.5740 1.15
95a -7.1959 103a -0.4041 34.21
95a -7.1959 104a -0.1195 35.4
95a -7.1959 105a 0.0921 1.53
95a -7.1959 106a 0.1146 3.1
95a -7.1959 107a 0.3975 1.05
95a -7.1959 109a 0.5778 2.7

53 singlet∆E (eV): 6.45Osc. strength : 9.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.8183 99a -1.7167 1.72
89a -8.8183 100a -1.6306 2.16
91a -7.6667 102a -0.5740 3.46
91a -7.6667 103a -0.4041 25.08
91a -7.6667 105a 0.0921 1.75
91a -7.6667 106a 0.1146 3.49
92a -7.6020 102a -0.5740 1.61
92a -7.6020 103a -0.4041 17.97
92a -7.6020 106a 0.1146 1.91
93a -7.3177 103a -0.4041 8.36

54 singlet∆E (eV): 6.48Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.3886 100a -1.6306 1.01
89a -8.8183 100a -1.6306 4.85
91a -7.6667 102a -0.5740 3.39
91a -7.6667 103a -0.4041 30.53
91a -7.6667 105a 0.0921 1.43
91a -7.6667 106a 0.1146 4.02
93a -7.3177 103a -0.4041 6.33
93a -7.3177 105a 0.0921 2.09
93a -7.3177 108a 0.4935 1.07
94a -7.2211 103a -0.4041 6.61

55 singlet∆E (eV): 6.48Osc. strength : 3.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4597 99a -1.7167 5.73
88a -9.3886 98a -2.0782 10.85
88a -9.3886 99a -1.7167 3.62
88a -9.3886 100a -1.6306 15.28
89a -8.8183 100a -1.6306 8.03
91a -7.6667 103a -0.4041 3.63
92a -7.6020 103a -0.4041 2.03
93a -7.3177 103a -0.4041 2.19
93a -7.3177 105a 0.0921 1.27
94a -7.2211 103a -0.4041 6.24

56 singlet∆E (eV): 6.50Osc. strength : 6.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4597 99a -1.7167 8.37
88a -9.3886 98a -2.0782 10.31
88a -9.3886 99a -1.7167 2.88
88a -9.3886 100a -1.6306 17.77
89a -8.8183 99a -1.7167 6.45
92a -7.6020 103a -0.4041 1.04
94a -7.2211 103a -0.4041 13.81
94a -7.2211 104a -0.1195 12.98
94a -7.2211 105a 0.0921 2.25
94a -7.2211 106a 0.1146 5.79

57 singlet∆E (eV): 6.52Osc. strength : 4.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4597 98a -2.0782 31.41
87a -9.4597 99a -1.7167 31.96
87a -9.4597 100a -1.6306 6.94
88a -9.3886 98a -2.0782 1.15
88a -9.3886 99a -1.7167 13.22
89a -8.8183 100a -1.6306 7.25

58 singlet∆E (eV): 6.52Osc. strength : 2.28E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.5485 97a -2.3823 1.21
87a -9.4597 98a -2.0782 4.3
87a -9.4597 100a -1.6306 3.56
88a -9.3886 98a -2.0782 1.79
88a -9.3886 99a -1.7167 8.17
88a -9.3886 100a -1.6306 6.74
89a -8.8183 98a -2.0782 3.48
89a -8.8183 100a -1.6306 44.9
90a -8.6357 97a -2.3823 1.21
93a -7.3177 104a -0.1195 2.13

59 singlet∆E (eV): 6.55Osc. strength : 3.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.8183 100a -1.6306 5.04
91a -7.6667 103a -0.4041 3.66
92a -7.6020 103a -0.4041 8.55
92a -7.6020 106a 0.1146 1.43
93a -7.3177 103a -0.4041 1.7
93a -7.3177 104a -0.1195 11.93
93a -7.3177 105a 0.0921 1.29
93a -7.3177 107a 0.3975 2.24
96a -7.1029 103a -0.4041 1.94
96a -7.1029 105a 0.0921 41.14

60 singlet∆E (eV): 6.61Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.6667 103a -0.4041 1.36
92a -7.6020 103a -0.4041 6.06
93a -7.3177 104a -0.1195 24.35
93a -7.3177 105a 0.0921 2.53
93a -7.3177 106a 0.1146 1.72
94a -7.2211 104a -0.1195 13.61
94a -7.2211 105a 0.0921 6.51
94a -7.2211 106a 0.1146 6.65
94a -7.2211 107a 0.3975 1.22
94a -7.2211 108a 0.4935 1.06

61 singlet∆E (eV): 6.63Osc. strength : 3.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6020 103a -0.4041 2.6
93a -7.3177 104a -0.1195 11.57
93a -7.3177 105a 0.0921 3.92
94a -7.2211 104a -0.1195 21.24
94a -7.2211 105a 0.0921 18.54
94a -7.2211 106a 0.1146 11.52
94a -7.2211 109a 0.5778 2.94
94a -7.2211 111a 0.7543 1.17
95a -7.1959 106a 0.1146 1.04
95a -7.1959 107a 0.3975 2.5

62 singlet∆E (eV): 6.64Osc. strength : 6.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.8183 100a -1.6306 2.49
93a -7.3177 104a -0.1195 3.07
93a -7.3177 105a 0.0921 3.72
93a -7.3177 106a 0.1146 2.12
94a -7.2211 105a 0.0921 1.06
94a -7.2211 107a 0.3975 1.39
95a -7.1959 104a -0.1195 6.5
95a -7.1959 105a 0.0921 32.65
95a -7.1959 107a 0.3975 16.24
95a -7.1959 108a 0.4935 1.25

63 singlet∆E (eV): 6.68Osc. strength : 4.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6020 103a -0.4041 1.03
93a -7.3177 104a -0.1195 1.9
93a -7.3177 105a 0.0921 13.19
93a -7.3177 106a 0.1146 16.16
95a -7.1959 105a 0.0921 1.64
95a -7.1959 111a 0.7543 1.2
95a -7.1959 112a 0.7618 2.3
96a -7.1029 104a -0.1195 1.57
96a -7.1029 106a 0.1146 19.79
96a -7.1029 107a 0.3975 13.59

64 singlet∆E (eV): 6.69Osc. strength : 7.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.8670 97a -2.3823 77.51
91a -7.6667 101a -0.7604 4.09
91a -7.6667 104a -0.1195 2.31
92a -7.6020 102a -0.5740 4.78

65 singlet∆E (eV): 6.71Osc. strength : 2.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2211 104a -0.1195 3.31
94a -7.2211 106a 0.1146 4.09
94a -7.2211 108a 0.4935 2.72
94a -7.2211 109a 0.5778 5.37
94a -7.2211 110a 0.6283 8.52
94a -7.2211 111a 0.7543 38.09
94a -7.2211 112a 0.7618 22.02
95a -7.1959 111a 0.7543 3.7
95a -7.1959 112a 0.7618 1.36

66 singlet∆E (eV): 6.72Osc. strength : 3.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2211 111a 0.7543 1.72
94a -7.2211 112a 0.7618 2.31
95a -7.1959 104a -0.1195 6.14
95a -7.1959 105a 0.0921 13.58
95a -7.1959 106a 0.1146 7.55
95a -7.1959 110a 0.6283 3.85
95a -7.1959 111a 0.7543 22.2
95a -7.1959 112a 0.7618 31.95
95a -7.1959 115a 1.0266 1.12

67 singlet∆E (eV): 6.73Osc. strength : 1.40E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.8670 97a -2.3823 15.56
91a -7.6667 101a -0.7604 7.75
91a -7.6667 102a -0.5740 1.49
91a -7.6667 104a -0.1195 10.83
91a -7.6667 105a 0.0921 2.66
92a -7.6020 102a -0.5740 10.81
92a -7.6020 104a -0.1195 6.68
93a -7.3177 104a -0.1195 1.17
93a -7.3177 105a 0.0921 4.34
93a -7.3177 106a 0.1146 5.96

68 singlet∆E (eV): 6.75Osc. strength : 9.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.8670 97a -2.3823 2.36
91a -7.6667 101a -0.7604 4.86
91a -7.6667 102a -0.5740 1.07
91a -7.6667 104a -0.1195 7.9
91a -7.6667 105a 0.0921 1.72
92a -7.6020 102a -0.5740 4.7
92a -7.6020 103a -0.4041 2.69
92a -7.6020 104a -0.1195 2.21
93a -7.3177 104a -0.1195 2.16
93a -7.3177 105a 0.0921 4.52

69 singlet∆E (eV): 6.77Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.6667 104a -0.1195 1.28
92a -7.6020 104a -0.1195 16.36
92a -7.6020 105a 0.0921 1.6
93a -7.3177 105a 0.0921 9.94
93a -7.3177 111a 0.7543 5.15
94a -7.2211 105a 0.0921 1.2
94a -7.2211 106a 0.1146 2.38
94a -7.2211 108a 0.4935 1.65
95a -7.1959 104a -0.1195 1.12
95a -7.1959 106a 0.1146 5.22

70 singlet∆E (eV): 6.78Osc. strength : 1.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2211 104a -0.1195 2.38
94a -7.2211 105a 0.0921 21.53
94a -7.2211 106a 0.1146 2.81
94a -7.2211 108a 0.4935 4.74
94a -7.2211 109a 0.5778 1.42
94a -7.2211 111a 0.7543 2.42
95a -7.1959 104a -0.1195 1.42
95a -7.1959 106a 0.1146 42.86
95a -7.1959 107a 0.3975 1.62
95a -7.1959 109a 0.5778 2.49

71 singlet∆E (eV): 6.79Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6020 105a 0.0921 2.12
93a -7.3177 105a 0.0921 3.77
94a -7.2211 105a 0.0921 13.58
94a -7.2211 106a 0.1146 23.8
94a -7.2211 108a 0.4935 3.08
94a -7.2211 112a 0.7618 1.95
95a -7.1959 104a -0.1195 2.69
95a -7.1959 105a 0.0921 6.83
95a -7.1959 106a 0.1146 15.37
95a -7.1959 109a 0.5778 3.3

72 singlet∆E (eV): 6.81Osc. strength : 3.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.0420 97a -2.3823 1.78
91a -7.6667 104a -0.1195 2.62
92a -7.6020 103a -0.4041 5.76
92a -7.6020 104a -0.1195 9.09
92a -7.6020 105a 0.0921 2.25
92a -7.6020 112a 0.7618 2.54
93a -7.3177 105a 0.0921 2.04
93a -7.3177 106a 0.1146 12.67
93a -7.3177 108a 0.4935 1.14
93a -7.3177 110a 0.6283 1.16

73 singlet∆E (eV): 6.84Osc. strength : 5.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.0420 97a -2.3823 70.78
86a -9.8670 98a -2.0782 1.38
91a -7.6667 102a -0.5740 2.07
92a -7.6020 104a -0.1195 4.86
92a -7.6020 105a 0.0921 1.28
92a -7.6020 106a 0.1146 1.29
93a -7.3177 105a 0.0921 4.13
93a -7.3177 106a 0.1146 1.15
96a -7.1029 107a 0.3975 1.44

74 singlet∆E (eV): 6.84Osc. strength : 2.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.0420 97a -2.3823 5.31
91a -7.6667 104a -0.1195 4.69
92a -7.6020 104a -0.1195 23.12
92a -7.6020 105a 0.0921 1.16
93a -7.3177 105a 0.0921 5.54
93a -7.3177 106a 0.1146 10.53
93a -7.3177 109a 0.5778 2.13
93a -7.3177 111a 0.7543 9.89
93a -7.3177 112a 0.7618 2.5
96a -7.1029 107a 0.3975 3.25

75 singlet∆E (eV): 6.85Osc. strength : 6.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.0420 97a -2.3823 11.64
91a -7.6667 104a -0.1195 1.39
92a -7.6020 104a -0.1195 5.02
92a -7.6020 105a 0.0921 12.37
92a -7.6020 106a 0.1146 4.49
93a -7.3177 104a -0.1195 1.17
93a -7.3177 105a 0.0921 7.1
93a -7.3177 106a 0.1146 1.09
93a -7.3177 107a 0.3975 5.28
94a -7.2211 105a 0.0921 3.58

76 singlet∆E (eV): 6.94Osc. strength : 6.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.6667 102a -0.5740 1.23
92a -7.6020 103a -0.4041 1.66
92a -7.6020 105a 0.0921 2.53
92a -7.6020 106a 0.1146 21.03
93a -7.3177 105a 0.0921 3.5
93a -7.3177 106a 0.1146 3.98
93a -7.3177 108a 0.4935 2.29
93a -7.3177 111a 0.7543 1.45
93a -7.3177 112a 0.7618 2.35
96a -7.1029 105a 0.0921 1.44

77 singlet∆E (eV): 6.96Osc. strength : 1.21E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.0420 97a -2.3823 1.89
86a -9.8670 98a -2.0782 6.94
91a -7.6667 101a -0.7604 4.22
91a -7.6667 103a -0.4041 2.3
91a -7.6667 104a -0.1195 14.77
91a -7.6667 106a 0.1146 12.25
91a -7.6667 108a 0.4935 1.35
92a -7.6020 102a -0.5740 4.06
92a -7.6020 103a -0.4041 3.99
92a -7.6020 104a -0.1195 7.46

78 singlet∆E (eV): 6.97Osc. strength : 4.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.8670 98a -2.0782 3.73
91a -7.6667 101a -0.7604 1.3
91a -7.6667 102a -0.5740 1.15
91a -7.6667 104a -0.1195 20.48
91a -7.6667 106a 0.1146 3.38
91a -7.6667 108a 0.4935 1.02
92a -7.6020 102a -0.5740 1.55
92a -7.6020 104a -0.1195 4.58
93a -7.3177 104a -0.1195 2.07
93a -7.3177 105a 0.0921 2.93

79 singlet∆E (eV): 6.98Osc. strength : 8.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4597 99a -1.7167 15.97
87a -9.4597 100a -1.6306 2.79
88a -9.3886 99a -1.7167 46.48
88a -9.3886 100a -1.6306 31.79

80 singlet∆E (eV): 6.99Osc. strength : 2.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.8670 98a -2.0782 80.33
91a -7.6667 103a -0.4041 1.38
91a -7.6667 104a -0.1195 5.04
91a -7.6667 106a 0.1146 3.42
92a -7.6020 102a -0.5740 1.06

81 singlet∆E (eV): 7.01Osc. strength : 4.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.6667 103a -0.4041 5.99
91a -7.6667 104a -0.1195 6.55
91a -7.6667 105a 0.0921 35.12
91a -7.6667 106a 0.1146 14.63
91a -7.6667 107a 0.3975 2.63
91a -7.6667 109a 0.5778 2.24
92a -7.6020 104a -0.1195 2.95
92a -7.6020 105a 0.0921 2.84
92a -7.6020 106a 0.1146 2.17
94a -7.2211 105a 0.0921 1.1

82 singlet∆E (eV): 7.01Osc. strength : 3.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.8670 98a -2.0782 1.58
93a -7.3177 108a 0.4935 2.07
94a -7.2211 105a 0.0921 5.01
94a -7.2211 107a 0.3975 1.27
94a -7.2211 108a 0.4935 3.86
95a -7.1959 105a 0.0921 13.89
95a -7.1959 106a 0.1146 2.42
95a -7.1959 107a 0.3975 34.71
95a -7.1959 108a 0.4935 3.87
95a -7.1959 109a 0.5778 6.9

83 singlet∆E (eV): 7.02Osc. strength : 4.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.6667 103a -0.4041 2.01
91a -7.6667 105a 0.0921 6.05
91a -7.6667 106a 0.1146 2.97
93a -7.3177 105a 0.0921 1.19
94a -7.2211 104a -0.1195 2.37
94a -7.2211 105a 0.0921 3.12
94a -7.2211 106a 0.1146 3.01
94a -7.2211 107a 0.3975 2.32
94a -7.2211 108a 0.4935 33.21
94a -7.2211 109a 0.5778 5.7

84 singlet∆E (eV): 7.04Osc. strength : 4.74E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.8670 98a -2.0782 1.51
90a -8.6357 101a -0.7604 20.95
91a -7.6667 102a -0.5740 20.2
91a -7.6667 103a -0.4041 5.06
91a -7.6667 104a -0.1195 3.6
92a -7.6020 101a -0.7604 14.17
92a -7.6020 105a 0.0921 2.34
92a -7.6020 106a 0.1146 6.99
93a -7.3177 101a -0.7604 1.06
93a -7.3177 108a 0.4935 3.11

85 singlet∆E (eV): 7.05Osc. strength : 1.07E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.6357 101a -0.7604 1.94
91a -7.6667 102a -0.5740 3.4
92a -7.6020 101a -0.7604 2.24
92a -7.6020 105a 0.0921 24.35
92a -7.6020 106a 0.1146 8.14
92a -7.6020 107a 0.3975 1.43
92a -7.6020 109a 0.5778 1.03
93a -7.3177 108a 0.4935 5.39
93a -7.3177 109a 0.5778 2.17
93a -7.3177 110a 0.6283 2.77

86 singlet∆E (eV): 7.06Osc. strength : 3.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4597 99a -1.7167 6.29
87a -9.4597 100a -1.6306 49.65
88a -9.3886 99a -1.7167 2.73
88a -9.3886 100a -1.6306 4.77
92a -7.6020 106a 0.1146 4.86
93a -7.3177 105a 0.0921 1.59
93a -7.3177 107a 0.3975 3.06
93a -7.3177 108a 0.4935 3.75
95a -7.1959 107a 0.3975 1.75
96a -7.1029 110a 0.6283 5.93

87 singlet∆E (eV): 7.07Osc. strength : 4.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4597 99a -1.7167 3.43
87a -9.4597 100a -1.6306 26.33
88a -9.3886 99a -1.7167 1.26
88a -9.3886 100a -1.6306 2.94
92a -7.6020 105a 0.0921 2.93
92a -7.6020 106a 0.1146 11.58
93a -7.3177 105a 0.0921 2.68
93a -7.3177 107a 0.3975 6.39
93a -7.3177 108a 0.4935 5.08
93a -7.3177 109a 0.5778 1.48

88 singlet∆E (eV): 7.08Osc. strength : 9.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3177 107a 0.3975 2.75
94a -7.2211 108a 0.4935 3.23
94a -7.2211 110a 0.6283 1.29
95a -7.1959 104a -0.1195 3.83
95a -7.1959 105a 0.0921 1.99
95a -7.1959 107a 0.3975 11.81
95a -7.1959 108a 0.4935 21.4
95a -7.1959 109a 0.5778 7.62
95a -7.1959 110a 0.6283 23.45
95a -7.1959 112a 0.7618 2.22

89 singlet∆E (eV): 7.11Osc. strength : 2.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.6357 101a -0.7604 3.65
91a -7.6667 105a 0.0921 1.4
92a -7.6020 105a 0.0921 14.09
92a -7.6020 106a 0.1146 2.01
92a -7.6020 107a 0.3975 2.48
93a -7.3177 105a 0.0921 3.04
93a -7.3177 107a 0.3975 18.09
93a -7.3177 108a 0.4935 4.43
94a -7.2211 107a 0.3975 4.79
96a -7.1029 107a 0.3975 7.01

90 singlet∆E (eV): 7.12Osc. strength : 3.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.0420 98a -2.0782 69.16
90a -8.6357 101a -0.7604 15.54
91a -7.6667 102a -0.5740 1.23
91a -7.6667 105a 0.0921 1.89
91a -7.6667 106a 0.1146 1.1
93a -7.3177 107a 0.3975 1.09

91 singlet∆E (eV): 7.12Osc. strength : 1.29E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.0420 98a -2.0782 3.02
91a -7.6667 106a 0.1146 2.39
92a -7.6020 106a 0.1146 2.9
93a -7.3177 109a 0.5778 1.11
94a -7.2211 105a 0.0921 3.24
94a -7.2211 107a 0.3975 49.5
94a -7.2211 109a 0.5778 3.34
94a -7.2211 110a 0.6283 6.37
94a -7.2211 112a 0.7618 1.76
94a -7.2211 114a 0.9021 2.66

92 singlet∆E (eV): 7.13Osc. strength : 2.40E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.0420 98a -2.0782 15.82
90a -8.6357 101a -0.7604 44.19
91a -7.6667 102a -0.5740 5.25
91a -7.6667 105a 0.0921 1.34
91a -7.6667 106a 0.1146 2.3
92a -7.6020 101a -0.7604 2.8
93a -7.3177 107a 0.3975 2.9
93a -7.3177 108a 0.4935 4.56
93a -7.3177 109a 0.5778 1.71
96a -7.1029 113a 0.8398 1.37

93 singlet∆E (eV): 7.15Osc. strength : 6.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.6357 101a -0.7604 4.95
91a -7.6667 102a -0.5740 1.82
91a -7.6667 103a -0.4041 1.38
91a -7.6667 106a 0.1146 5.81
92a -7.6020 101a -0.7604 1.18
92a -7.6020 105a 0.0921 9.51
92a -7.6020 106a 0.1146 3.75
93a -7.3177 106a 0.1146 3.43
93a -7.3177 107a 0.3975 21.67
93a -7.3177 109a 0.5778 2.25

94 singlet∆E (eV): 7.17Osc. strength : 9.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2211 109a 0.5778 2.58
95a -7.1959 105a 0.0921 2.97
95a -7.1959 106a 0.1146 5.72
95a -7.1959 108a 0.4935 5.35
95a -7.1959 109a 0.5778 39.89
95a -7.1959 110a 0.6283 6.86
95a -7.1959 111a 0.7543 3.34
95a -7.1959 113a 0.8398 7.33
95a -7.1959 114a 0.9021 2.15
95a -7.1959 115a 1.0266 9.82

95 singlet∆E (eV): 7.18Osc. strength : 1.00E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.0420 98a -2.0782 5.41
89a -8.8183 101a -0.7604 15.9
90a -8.6357 102a -0.5740 2.56
91a -7.6667 101a -0.7604 3.48
91a -7.6667 104a -0.1195 2.35
91a -7.6667 105a 0.0921 12.13
91a -7.6667 106a 0.1146 12.31
91a -7.6667 109a 0.5778 1.16
92a -7.6020 102a -0.5740 3.61
92a -7.6020 106a 0.1146 2.53

96 singlet∆E (eV): 7.19Osc. strength : 2.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.8183 101a -0.7604 6.22
91a -7.6667 102a -0.5740 1.12
91a -7.6667 104a -0.1195 1.71
91a -7.6667 105a 0.0921 2.7
91a -7.6667 106a 0.1146 4.85
92a -7.6020 104a -0.1195 1.66
92a -7.6020 107a 0.3975 1.1
93a -7.3177 107a 0.3975 7.27
93a -7.3177 108a 0.4935 21.77
96a -7.1029 108a 0.4935 10.35

97 singlet∆E (eV): 7.21Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.8183 101a -0.7604 7.81
91a -7.6667 105a 0.0921 1.03
91a -7.6667 106a 0.1146 1.8
92a -7.6020 106a 0.1146 2
92a -7.6020 107a 0.3975 5.54
92a -7.6020 108a 0.4935 1.54
93a -7.3177 105a 0.0921 1.37
93a -7.3177 108a 0.4935 7.13
93a -7.3177 113a 0.8398 1.51
93a -7.3177 114a 0.9021 4.39

98 singlet∆E (eV): 7.23Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6020 106a 0.1146 1.33
92a -7.6020 107a 0.3975 1.65
93a -7.3177 109a 0.5778 1.65
93a -7.3177 110a 0.6283 2.38
94a -7.2211 106a 0.1146 9.21
94a -7.2211 107a 0.3975 8.76
94a -7.2211 108a 0.4935 8.11
94a -7.2211 109a 0.5778 25.1
94a -7.2211 110a 0.6283 9.43
94a -7.2211 111a 0.7543 1.27

99 singlet∆E (eV): 7.24Osc. strength : 9.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.0420 101a -0.7604 1.86
89a -8.8183 101a -0.7604 56.37
90a -8.6357 102a -0.5740 2.79
91a -7.6667 104a -0.1195 2.24
91a -7.6667 105a 0.0921 2.12
91a -7.6667 106a 0.1146 4.14
91a -7.6667 107a 0.3975 2.36
92a -7.6020 102a -0.5740 1.81
92a -7.6020 107a 0.3975 2.47
93a -7.3177 107a 0.3975 1.55

100 singlet∆E (eV): 7.26Osc. strength : 6.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.8183 101a -0.7604 3.55
90a -8.6357 102a -0.5740 2.53
91a -7.6667 105a 0.0921 1.82
91a -7.6667 106a 0.1146 4.38
92a -7.6020 107a 0.3975 8.5
93a -7.3177 106a 0.1146 1.48
93a -7.3177 107a 0.3975 1.48
93a -7.3177 108a 0.4935 6.35
93a -7.3177 109a 0.5778 15.8
93a -7.3177 110a 0.6283 2.34

101 singlet∆E (eV): 7.28Osc. strength : 4.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3177 109a 0.5778 1.82
93a -7.3177 110a 0.6283 3.26
94a -7.2211 108a 0.4935 3.44
94a -7.2211 109a 0.5778 1.88
94a -7.2211 110a 0.6283 7.06
95a -7.1959 106a 0.1146 2.27
95a -7.1959 107a 0.3975 1.92
95a -7.1959 108a 0.4935 27.51
95a -7.1959 110a 0.6283 11.4
95a -7.1959 112a 0.7618 2.2

102 singlet∆E (eV): 7.28Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.6357 102a -0.5740 1.07
92a -7.6020 107a 0.3975 31.81
92a -7.6020 108a 0.4935 3.32
93a -7.3177 110a 0.6283 10.72
93a -7.3177 113a 0.8398 4.3
94a -7.2211 106a 0.1146 1.17
94a -7.2211 107a 0.3975 2.65
94a -7.2211 109a 0.5778 3.25
94a -7.2211 110a 0.6283 1.82
94a -7.2211 113a 0.8398 3.41

103 singlet∆E (eV): 7.30Osc. strength : 7.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6020 108a 0.4935 1.03
93a -7.3177 109a 0.5778 6.85
93a -7.3177 110a 0.6283 5.07
94a -7.2211 105a 0.0921 2.67
94a -7.2211 110a 0.6283 11.8
94a -7.2211 111a 0.7543 1.88
94a -7.2211 113a 0.8398 27.17
94a -7.2211 114a 0.9021 17.42
94a -7.2211 120a 1.5622 1.12
94a -7.2211 123a 1.7517 1.02

104 singlet∆E (eV): 7.31Osc. strength : 7.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.8670 102a -0.5740 1.25
89a -8.8183 102a -0.5740 1.95
90a -8.6357 102a -0.5740 62.52
90a -8.6357 103a -0.4041 5.16
91a -7.6667 106a 0.1146 1.87
91a -7.6667 107a 0.3975 10.92
92a -7.6020 107a 0.3975 1.93

105 singlet∆E (eV): 7.35Osc. strength : 4.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.8183 102a -0.5740 4.6
90a -8.6357 102a -0.5740 7.36
91a -7.6667 101a -0.7604 1.23
91a -7.6667 105a 0.0921 4.31
91a -7.6667 107a 0.3975 36.99
91a -7.6667 108a 0.4935 9.55
91a -7.6667 115a 1.0266 1.13
91a -7.6667 116a 1.1194 1.26
92a -7.6020 102a -0.5740 1.64
92a -7.6020 107a 0.3975 1.34

106 singlet∆E (eV): 7.37Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.5485 97a -2.3823 1.05
90a -8.6357 103a -0.4041 1.42
91a -7.6667 107a 0.3975 2.7
92a -7.6020 105a 0.0921 1.96
92a -7.6020 108a 0.4935 1.36
92a -7.6020 109a 0.5778 1.58
93a -7.3177 107a 0.3975 1.49
93a -7.3177 109a 0.5778 23.9
93a -7.3177 110a 0.6283 9.27
93a -7.3177 111a 0.7543 2.54

107 singlet∆E (eV): 7.38Osc. strength : 4.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6020 108a 0.4935 1.59
93a -7.3177 110a 0.6283 2.76
94a -7.2211 108a 0.4935 2.24
94a -7.2211 113a 0.8398 6.76
95a -7.1959 106a 0.1146 1.77
95a -7.1959 107a 0.3975 2.17
95a -7.1959 108a 0.4935 11.83
95a -7.1959 109a 0.5778 3.74
95a -7.1959 110a 0.6283 13.05
95a -7.1959 113a 0.8398 30.49

108 singlet∆E (eV): 7.38Osc. strength : 5.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.5485 97a -2.3823 1.64
91a -7.6667 107a 0.3975 2.22
92a -7.6020 107a 0.3975 1.27
93a -7.3177 109a 0.5778 3.03
93a -7.3177 113a 0.8398 1.88
94a -7.2211 107a 0.3975 3.62
94a -7.2211 108a 0.4935 1.23
94a -7.2211 109a 0.5778 20.28
94a -7.2211 110a 0.6283 20.93
94a -7.2211 111a 0.7543 2.25

109 singlet∆E (eV): 7.39Osc. strength : 8.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.8183 102a -0.5740 3.54
90a -8.6357 103a -0.4041 7.99
91a -7.6667 107a 0.3975 2.08
92a -7.6020 107a 0.3975 7.12
92a -7.6020 108a 0.4935 4.58
92a -7.6020 110a 0.6283 1.93
93a -7.3177 107a 0.3975 1.23
93a -7.3177 110a 0.6283 16.43
93a -7.3177 113a 0.8398 3.06
95a -7.1959 108a 0.4935 2.37

110 singlet∆E (eV): 7.40Osc. strength : 3.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5806 97a -2.3823 24.99
84a -10.5485 97a -2.3823 23.05
84a -10.5485 98a -2.0782 1.43
89a -8.8183 102a -0.5740 8.12
90a -8.6357 103a -0.4041 23.35
92a -7.6020 107a 0.3975 1.74

111 singlet∆E (eV): 7.40Osc. strength : 9.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5806 97a -2.3823 7.78
84a -10.5485 97a -2.3823 27.8
84a -10.5485 98a -2.0782 1.01
86a -9.8670 99a -1.7167 3.33
86a -9.8670 102a -0.5740 1.22
89a -8.8183 102a -0.5740 1.59
90a -8.6357 103a -0.4041 28.45
91a -7.6667 107a 0.3975 2.22
92a -7.6020 107a 0.3975 3.77
93a -7.3177 113a 0.8398 2.46

112 singlet∆E (eV): 7.43Osc. strength : 1.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.8670 101a -0.7604 2.64
89a -8.8183 102a -0.5740 2.16
91a -7.6667 107a 0.3975 4.23
92a -7.6020 105a 0.0921 1.1
92a -7.6020 108a 0.4935 26.56
92a -7.6020 109a 0.5778 11.52
92a -7.6020 111a 0.7543 1.14
93a -7.3177 110a 0.6283 3.39
93a -7.3177 113a 0.8398 2.63
93a -7.3177 114a 0.9021 5.23

113 singlet∆E (eV): 7.44Osc. strength : 2.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5806 97a -2.3823 2.85
85a -10.0420 102a -0.5740 1.34
86a -9.8670 99a -1.7167 20.17
86a -9.8670 102a -0.5740 4.55
89a -8.8183 102a -0.5740 40.89
90a -8.6357 102a -0.5740 1.95
90a -8.6357 103a -0.4041 1.34
91a -7.6667 105a 0.0921 1.28
91a -7.6667 107a 0.3975 4.28
91a -7.6667 108a 0.4935 1.38

114 singlet∆E (eV): 7.45Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5806 97a -2.3823 5.5
84a -10.5485 97a -2.3823 1.86
86a -9.8670 99a -1.7167 39.01
86a -9.8670 100a -1.6306 1.35
86a -9.8670 101a -0.7604 12.83
89a -8.8183 102a -0.5740 6.54
90a -8.6357 102a -0.5740 8.1
90a -8.6357 103a -0.4041 10.08
91a -7.6667 107a 0.3975 1.2
92a -7.6020 108a 0.4935 2.01

115 singlet∆E (eV): 7.46Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.5485 97a -2.3823 3.7
86a -9.8670 101a -0.7604 4.19
89a -8.8183 102a -0.5740 9.47
89a -8.8183 103a -0.4041 2.03
90a -8.6357 103a -0.4041 4.6
91a -7.6667 104a -0.1195 2.37
91a -7.6667 105a 0.0921 2.86
91a -7.6667 106a 0.1146 1.45
91a -7.6667 107a 0.3975 1.15
91a -7.6667 108a 0.4935 21.01

116 singlet∆E (eV): 7.47Osc. strength : 8.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8682 97a -2.3823 1.09
83a -10.5806 97a -2.3823 37.96
83a -10.5806 98a -2.0782 4.79
84a -10.5485 97a -2.3823 21.87
84a -10.5485 98a -2.0782 1.77
86a -9.8670 99a -1.7167 14.68
89a -8.8183 102a -0.5740 1.61
93a -7.3177 113a 0.8398 1.08

117 singlet∆E (eV): 7.47Osc. strength : 3.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5806 97a -2.3823 4.2
86a -9.8670 99a -1.7167 9.96
86a -9.8670 100a -1.6306 4.65
86a -9.8670 101a -0.7604 50.25
87a -9.4597 101a -0.7604 3.44
88a -9.3886 101a -0.7604 2.45
90a -8.6357 101a -0.7604 1.19
91a -7.6667 108a 0.4935 8.22
91a -7.6667 109a 0.5778 1.74
96a -7.1029 115a 1.0266 1.93

118 singlet∆E (eV): 7.49Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.8670 99a -1.7167 1.14
86a -9.8670 101a -0.7604 3.8
89a -8.8183 102a -0.5740 2.41
91a -7.6667 105a 0.0921 1.41
91a -7.6667 107a 0.3975 2.45
91a -7.6667 108a 0.4935 10.99
91a -7.6667 109a 0.5778 2.39
92a -7.6020 107a 0.3975 1.26
92a -7.6020 108a 0.4935 7.06
92a -7.6020 109a 0.5778 4.59

119 singlet∆E (eV): 7.51Osc. strength : 7.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.5485 97a -2.3823 1.08
89a -8.8183 103a -0.4041 3.99
91a -7.6667 108a 0.4935 3.04
92a -7.6020 108a 0.4935 4.19
92a -7.6020 109a 0.5778 1.69
92a -7.6020 110a 0.6283 14.62
92a -7.6020 112a 0.7618 1.59
93a -7.3177 111a 0.7543 10.48
93a -7.3177 112a 0.7618 7.22
93a -7.3177 113a 0.8398 1.67

120 singlet∆E (eV): 7.52Osc. strength : 2.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.6667 108a 0.4935 3.25
91a -7.6667 109a 0.5778 1.07
92a -7.6020 108a 0.4935 5.4
92a -7.6020 109a 0.5778 3.21
92a -7.6020 110a 0.6283 4.33
93a -7.3177 109a 0.5778 1.62
93a -7.3177 110a 0.6283 1.68
93a -7.3177 111a 0.7543 10.47
93a -7.3177 112a 0.7618 7.51
93a -7.3177 113a 0.8398 1.54

121 singlet∆E (eV): 7.54Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.0420 102a -0.5740 1.06
89a -8.8183 102a -0.5740 2.54
89a -8.8183 103a -0.4041 52.34
90a -8.6357 104a -0.1195 5.79
90a -8.6357 105a 0.0921 1.93
92a -7.6020 109a 0.5778 7.06
93a -7.3177 111a 0.7543 1.32
93a -7.3177 113a 0.8398 1.2
93a -7.3177 114a 0.9021 2.18
94a -7.2211 113a 0.8398 2.38

122 singlet∆E (eV): 7.54Osc. strength : 8.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.8183 102a -0.5740 1.1
89a -8.8183 103a -0.4041 12.32
90a -8.6357 104a -0.1195 2.75
91a -7.6667 108a 0.4935 1.7
91a -7.6667 109a 0.5778 1.05
92a -7.6020 107a 0.3975 2.02
92a -7.6020 109a 0.5778 13.58
92a -7.6020 110a 0.6283 3.89
92a -7.6020 111a 0.7543 1.28
92a -7.6020 114a 0.9021 1.69

123 singlet∆E (eV): 7.57Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6020 109a 0.5778 12.74
93a -7.3177 108a 0.4935 1.16
93a -7.3177 114a 0.9021 1.28
94a -7.2211 108a 0.4935 1.28
94a -7.2211 109a 0.5778 3.78
94a -7.2211 110a 0.6283 1.86
94a -7.2211 111a 0.7543 2.11
94a -7.2211 112a 0.7618 7.62
94a -7.2211 113a 0.8398 9.64
94a -7.2211 114a 0.9021 11.18

124 singlet∆E (eV): 7.57Osc. strength : 1.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.8670 100a -1.6306 7.74
86a -9.8670 102a -0.5740 1.01
91a -7.6667 105a 0.0921 1.84
91a -7.6667 107a 0.3975 1.5
91a -7.6667 108a 0.4935 11.16
91a -7.6667 109a 0.5778 30.06
91a -7.6667 110a 0.6283 14.3
91a -7.6667 111a 0.7543 2.93
91a -7.6667 112a 0.7618 1.68
91a -7.6667 114a 0.9021 1.86

125 singlet∆E (eV): 7.58Osc. strength : 2.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.8670 100a -1.6306 4.78
94a -7.2211 111a 0.7543 4.49
94a -7.2211 113a 0.8398 1.48
94a -7.2211 114a 0.9021 6.23
95a -7.1959 109a 0.5778 11.26
95a -7.1959 110a 0.6283 1.32
95a -7.1959 111a 0.7543 22.52
95a -7.1959 112a 0.7618 15.9
95a -7.1959 114a 0.9021 10.44
95a -7.1959 115a 1.0266 3.5

126 singlet∆E (eV): 7.58Osc. strength : 8.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.0420 99a -1.7167 5.08
86a -9.8670 99a -1.7167 1.31
86a -9.8670 100a -1.6306 49.8
86a -9.8670 101a -0.7604 6.18
86a -9.8670 102a -0.5740 6.87
91a -7.6667 109a 0.5778 3.53
91a -7.6667 110a 0.6283 1.76
92a -7.6020 109a 0.5778 2.22
93a -7.3177 114a 0.9021 1.06
95a -7.1959 111a 0.7543 3.66

127 singlet∆E (eV): 7.59Osc. strength : 5.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.0420 99a -1.7167 3.15
86a -9.8670 100a -1.6306 1.15
91a -7.6667 108a 0.4935 2.67
91a -7.6667 109a 0.5778 2.26
92a -7.6020 108a 0.4935 3.42
92a -7.6020 110a 0.6283 5.08
92a -7.6020 112a 0.7618 1.09
93a -7.3177 111a 0.7543 2.21
93a -7.3177 112a 0.7618 6.32
93a -7.3177 113a 0.8398 3.05

128 singlet∆E (eV): 7.60Osc. strength : 2.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.0420 99a -1.7167 2.53
91a -7.6667 108a 0.4935 1.96
91a -7.6667 109a 0.5778 1.2
92a -7.6020 108a 0.4935 4.19
92a -7.6020 109a 0.5778 2.28
92a -7.6020 110a 0.6283 8.4
92a -7.6020 112a 0.7618 1.86
93a -7.3177 111a 0.7543 2.22
93a -7.3177 112a 0.7618 7.34
93a -7.3177 113a 0.8398 3.03

129 singlet∆E (eV): 7.61Osc. strength : 6.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5806 98a -2.0782 1.02
85a -10.0420 99a -1.7167 52.23
85a -10.0420 102a -0.5740 1.86
86a -9.8670 100a -1.6306 5.92
86a -9.8670 102a -0.5740 1.26
89a -8.8183 102a -0.5740 1.47
92a -7.6020 108a 0.4935 1.07
92a -7.6020 110a 0.6283 2.71
94a -7.2211 111a 0.7543 4.96
94a -7.2211 112a 0.7618 8.87

130 singlet∆E (eV): 7.62Osc. strength : 6.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.0420 99a -1.7167 18.24
86a -9.8670 100a -1.6306 1.27
93a -7.3177 111a 0.7543 5.77
93a -7.3177 112a 0.7618 7.08
94a -7.2211 109a 0.5778 2.5
94a -7.2211 110a 0.6283 1.68
94a -7.2211 111a 0.7543 12.59
94a -7.2211 112a 0.7618 22.14
94a -7.2211 113a 0.8398 5.22
94a -7.2211 114a 0.9021 4.7

131 singlet∆E (eV): 7.62Osc. strength : 7.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6020 108a 0.4935 1.14
92a -7.6020 110a 0.6283 8.78
93a -7.3177 110a 0.6283 1.42
93a -7.3177 111a 0.7543 8.13
93a -7.3177 112a 0.7618 12.75
93a -7.3177 113a 0.8398 3.13
94a -7.2211 110a 0.6283 1.32
94a -7.2211 111a 0.7543 6.68
94a -7.2211 112a 0.7618 9.91
95a -7.1959 110a 0.6283 2.61

132 singlet∆E (eV): 7.63Osc. strength : 8.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6020 110a 0.6283 1.95
93a -7.3177 110a 0.6283 1.3
93a -7.3177 111a 0.7543 4.97
93a -7.3177 112a 0.7618 3.18
94a -7.2211 112a 0.7618 1.48
94a -7.2211 114a 0.9021 1.4
94a -7.2211 115a 1.0266 2.03
95a -7.1959 110a 0.6283 9.52
95a -7.1959 114a 0.9021 8.67
95a -7.1959 115a 1.0266 29.5

133 singlet∆E (eV): 7.63Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.6667 109a 0.5778 1.19
91a -7.6667 110a 0.6283 1.96
92a -7.6020 107a 0.3975 1.3
92a -7.6020 109a 0.5778 1.28
92a -7.6020 110a 0.6283 1.51
92a -7.6020 113a 0.8398 1.13
93a -7.3177 109a 0.5778 1.26
93a -7.3177 113a 0.8398 14.78
93a -7.3177 114a 0.9021 17.1
94a -7.2211 114a 0.9021 1.12

134 singlet∆E (eV): 7.66Osc. strength : 6.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8682 97a -2.3823 8.75
83a -10.5806 98a -2.0782 3.26
84a -10.5485 97a -2.3823 2.59
84a -10.5485 98a -2.0782 49.8
84a -10.5485 100a -1.6306 1.44
85a -10.0420 99a -1.7167 1.56
85a -10.0420 100a -1.6306 1.81
86a -9.8670 102a -0.5740 3.01
91a -7.6667 109a 0.5778 1.94
91a -7.6667 110a 0.6283 1.46

135 singlet∆E (eV): 7.67Osc. strength : 3.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5806 98a -2.0782 6.15
84a -10.5485 98a -2.0782 3.08
85a -10.0420 99a -1.7167 1.66
85a -10.0420 100a -1.6306 1.02
86a -9.8670 102a -0.5740 2.24
91a -7.6667 108a 0.4935 3.87
91a -7.6667 109a 0.5778 8.9
91a -7.6667 110a 0.6283 3.06
92a -7.6020 107a 0.3975 1.46
92a -7.6020 109a 0.5778 2.56

136 singlet∆E (eV): 7.67Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8682 97a -2.3823 14.17
83a -10.5806 98a -2.0782 17.72
85a -10.0420 100a -1.6306 3.2
85a -10.0420 101a -0.7604 9.45
87a -9.4597 101a -0.7604 1
91a -7.6667 109a 0.5778 1.04
91a -7.6667 110a 0.6283 15.2
91a -7.6667 112a 0.7618 1.55
92a -7.6020 109a 0.5778 2.94
93a -7.3177 110a 0.6283 1.05

137 singlet∆E (eV): 7.68Osc. strength : 4.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5806 98a -2.0782 21.01
84a -10.5485 98a -2.0782 5.42
85a -10.0420 100a -1.6306 4.49
85a -10.0420 101a -0.7604 1.43
86a -9.8670 102a -0.5740 1.12
90a -8.6357 104a -0.1195 1.46
91a -7.6667 107a 0.3975 2.08
91a -7.6667 108a 0.4935 4.09
91a -7.6667 109a 0.5778 6.93
91a -7.6667 110a 0.6283 31.82

138 singlet∆E (eV): 7.69Osc. strength : 4.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.0420 100a -1.6306 2.46
85a -10.0420 101a -0.7604 14.74
86a -9.8670 100a -1.6306 2.22
86a -9.8670 102a -0.5740 8.01
91a -7.6667 109a 0.5778 1.17
92a -7.6020 113a 0.8398 1.2
92a -7.6020 114a 0.9021 1.32
93a -7.3177 111a 0.7543 3.73
93a -7.3177 115a 1.0266 23.47
93a -7.3177 116a 1.1194 3.96

139 singlet∆E (eV): 7.70Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8682 97a -2.3823 3.2
83a -10.5806 98a -2.0782 12.18
84a -10.5485 98a -2.0782 4.67
85a -10.0420 100a -1.6306 1.23
85a -10.0420 101a -0.7604 13.22
86a -9.8670 100a -1.6306 3.13
86a -9.8670 102a -0.5740 12.83
86a -9.8670 103a -0.4041 1.11
92a -7.6020 114a 0.9021 1.59
93a -7.3177 115a 1.0266 9.07

140 singlet∆E (eV): 7.71Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8682 97a -2.3823 6.2
83a -10.5806 98a -2.0782 3.63
84a -10.5485 98a -2.0782 1.35
85a -10.0420 101a -0.7604 7.87
92a -7.6020 110a 0.6283 1.76
93a -7.3177 111a 0.7543 1.27
93a -7.3177 115a 1.0266 1.86
94a -7.2211 109a 0.5778 1.03
94a -7.2211 110a 0.6283 1.97
94a -7.2211 111a 0.7543 3.29

141 singlet∆E (eV): 7.71Osc. strength : 8.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5806 98a -2.0782 3.3
84a -10.5485 98a -2.0782 2.63
85a -10.0420 100a -1.6306 2.39
85a -10.0420 101a -0.7604 16.83
86a -9.8670 99a -1.7167 1.23
86a -9.8670 100a -1.6306 2.33
86a -9.8670 102a -0.5740 12.72
86a -9.8670 103a -0.4041 1.15
88a -9.3886 101a -0.7604 2.42
88a -9.3886 102a -0.5740 1.43

142 singlet∆E (eV): 7.73Osc. strength : 3.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8682 97a -2.3823 4.48
83a -10.5806 98a -2.0782 1.89
85a -10.0420 101a -0.7604 10.86
86a -9.8670 99a -1.7167 1.37
86a -9.8670 100a -1.6306 5.82
86a -9.8670 102a -0.5740 15.32
86a -9.8670 103a -0.4041 1.33
87a -9.4597 102a -0.5740 1.36
92a -7.6020 114a 0.9021 1.53
93a -7.3177 112a 0.7618 1.28

143 singlet∆E (eV): 7.74Osc. strength : 3.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8682 97a -2.3823 28.02
84a -10.5485 98a -2.0782 7.13
85a -10.0420 100a -1.6306 21.69
85a -10.0420 102a -0.5740 3.16
86a -9.8670 100a -1.6306 1.22
90a -8.6357 104a -0.1195 1.77
91a -7.6667 110a 0.6283 2.66
92a -7.6020 114a 0.9021 2.42
94a -7.2211 116a 1.1194 2.06
96a -7.1029 115a 1.0266 1.46

144 singlet∆E (eV): 7.75Osc. strength : 3.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5806 98a -2.0782 1.96
85a -10.0420 100a -1.6306 4.62
92a -7.6020 113a 0.8398 1.58
92a -7.6020 114a 0.9021 1.25
93a -7.3177 115a 1.0266 2.64
94a -7.2211 108a 0.4935 4.89
94a -7.2211 112a 0.7618 1.36
94a -7.2211 116a 1.1194 51.15
94a -7.2211 117a 1.2988 1.4
94a -7.2211 118a 1.3697 1.14

145 singlet∆E (eV): 7.76Osc. strength : 2.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8682 97a -2.3823 12.55
83a -10.5806 97a -2.3823 1.83
83a -10.5806 98a -2.0782 7.94
84a -10.5485 98a -2.0782 2.05
85a -10.0420 99a -1.7167 1.4
85a -10.0420 100a -1.6306 36.04
85a -10.0420 101a -0.7604 3.51
85a -10.0420 102a -0.5740 2.85
90a -8.6357 104a -0.1195 6.49
92a -7.6020 113a 0.8398 2.08

146 singlet∆E (eV): 7.77Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.0420 100a -1.6306 2.22
85a -10.0420 101a -0.7604 1.25
85a -10.0420 102a -0.5740 1.06
90a -8.6357 104a -0.1195 1.43
92a -7.6020 108a 0.4935 1.04
92a -7.6020 111a 0.7543 3.97
92a -7.6020 113a 0.8398 23.88
92a -7.6020 115a 1.0266 2.46
92a -7.6020 116a 1.1194 5.02
93a -7.3177 116a 1.1194 18.79

147 singlet∆E (eV): 7.78Osc. strength : 6.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.0420 100a -1.6306 1.05
90a -8.6357 104a -0.1195 2.21
91a -7.6667 110a 0.6283 1.44
92a -7.6020 107a 0.3975 1.48
92a -7.6020 109a 0.5778 1.83
92a -7.6020 110a 0.6283 2.56
92a -7.6020 111a 0.7543 2.22
92a -7.6020 112a 0.7618 2.89
92a -7.6020 113a 0.8398 10.33
92a -7.6020 114a 0.9021 10.27

148 singlet∆E (eV): 7.78Osc. strength : 2.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.6357 104a -0.1195 1.72
92a -7.6020 113a 0.8398 2.32
92a -7.6020 114a 0.9021 2.94
93a -7.3177 115a 1.0266 1.65
94a -7.2211 117a 1.2988 1.26
94a -7.2211 118a 1.3697 1.13
95a -7.1959 107a 0.3975 1.62
95a -7.1959 112a 0.7618 1.68
95a -7.1959 114a 0.9021 5.18
95a -7.1959 115a 1.0266 3.61

149 singlet∆E (eV): 7.80Osc. strength : 6.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8682 97a -2.3823 7.32
83a -10.5806 98a -2.0782 1.15
84a -10.5485 98a -2.0782 3.06
85a -10.0420 100a -1.6306 1.69
89a -8.8183 103a -0.4041 6.48
89a -8.8183 104a -0.1195 3.04
90a -8.6357 104a -0.1195 49.07
90a -8.6357 106a 0.1146 2.59
93a -7.3177 116a 1.1194 4.1
95a -7.1959 118a 1.3697 1.08

150 singlet∆E (eV): 7.81Osc. strength : 5.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5806 99a -1.7167 1.56
85a -10.0420 101a -0.7604 3.02
86a -9.8670 101a -0.7604 3.44
87a -9.4597 101a -0.7604 14.1
88a -9.3886 101a -0.7604 12.06
92a -7.6020 112a 0.7618 2.02
92a -7.6020 113a 0.8398 5.02
92a -7.6020 115a 1.0266 3.53
93a -7.3177 115a 1.0266 7.8
93a -7.3177 116a 1.1194 5.97

151 singlet∆E (eV): 7.82Osc. strength : 9.31E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4597 101a -0.7604 4.1
88a -9.3886 101a -0.7604 2.67
92a -7.6020 113a 0.8398 1.25
94a -7.2211 116a 1.1194 6.23
95a -7.1959 111a 0.7543 2.2
95a -7.1959 112a 0.7618 1.7
95a -7.1959 115a 1.0266 8.18
95a -7.1959 116a 1.1194 47.95
95a -7.1959 117a 1.2988 1.49
95a -7.1959 118a 1.3697 2.32

152 singlet∆E (eV): 7.82Osc. strength : 5.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.0420 101a -0.7604 4.15
86a -9.8670 101a -0.7604 4.76
87a -9.4597 101a -0.7604 23.72
88a -9.3886 101a -0.7604 15.22
90a -8.6357 104a -0.1195 1.3
92a -7.6020 113a 0.8398 1.54
92a -7.6020 115a 1.0266 3.49
93a -7.3177 115a 1.0266 5.7
93a -7.3177 116a 1.1194 3.25
95a -7.1959 116a 1.1194 1.49

153 singlet∆E (eV): 7.85Osc. strength : 6.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.6357 104a -0.1195 1.18
91a -7.6667 113a 0.8398 16.99
91a -7.6667 114a 0.9021 3.74
92a -7.6020 111a 0.7543 1.32
92a -7.6020 112a 0.7618 5.42
92a -7.6020 113a 0.8398 8.43
92a -7.6020 114a 0.9021 21.38
92a -7.6020 115a 1.0266 2.61
93a -7.3177 113a 0.8398 1.34
93a -7.3177 115a 1.0266 2.41

154 singlet∆E (eV): 7.86Osc. strength : 4.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.5485 100a -1.6306 1.4
87a -9.4597 101a -0.7604 2.21
88a -9.3886 101a -0.7604 6.75
91a -7.6667 111a 0.7543 4.41
91a -7.6667 113a 0.8398 19.99
91a -7.6667 114a 0.9021 6.69
91a -7.6667 115a 1.0266 1.28
92a -7.6020 110a 0.6283 5.88
92a -7.6020 112a 0.7618 22.92
92a -7.6020 113a 0.8398 7.57

155 singlet∆E (eV): 7.87Osc. strength : 5.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.6667 113a 0.8398 2.66
91a -7.6667 114a 0.9021 1.11
92a -7.6020 112a 0.7618 1.77
92a -7.6020 114a 0.9021 1.61
92a -7.6020 115a 1.0266 1.03
94a -7.2211 112a 0.7618 2.68
94a -7.2211 113a 0.8398 5.38
94a -7.2211 115a 1.0266 2.32
94a -7.2211 116a 1.1194 1.89
94a -7.2211 117a 1.2988 4.93

156 singlet∆E (eV): 7.87Osc. strength : 7.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.5485 99a -1.7167 1.28
84a -10.5485 100a -1.6306 3.06
87a -9.4597 101a -0.7604 2.42
88a -9.3886 101a -0.7604 1.45
89a -8.8183 104a -0.1195 1.14
91a -7.6667 111a 0.7543 1.59
91a -7.6667 113a 0.8398 11.64
91a -7.6667 114a 0.9021 4.25
92a -7.6020 110a 0.6283 1.02
92a -7.6020 111a 0.7543 1.83

157 singlet∆E (eV): 7.88Osc. strength : 4.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8682 98a -2.0782 1.75
83a -10.5806 99a -1.7167 8.01
83a -10.5806 100a -1.6306 1.2
87a -9.4597 101a -0.7604 1.32
88a -9.3886 101a -0.7604 6.1
89a -8.8183 104a -0.1195 1.26
90a -8.6357 106a 0.1146 1.36
92a -7.6020 109a 0.5778 1.34
92a -7.6020 111a 0.7543 13.63
92a -7.6020 116a 1.1194 2.57

158 singlet∆E (eV): 7.89Osc. strength : 1.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8682 98a -2.0782 1.62
87a -9.4597 101a -0.7604 7.18
88a -9.3886 101a -0.7604 12.51
92a -7.6020 109a 0.5778 2.62
92a -7.6020 110a 0.6283 2.83
92a -7.6020 111a 0.7543 40.12
92a -7.6020 112a 0.7618 10.44
92a -7.6020 113a 0.8398 1.76
92a -7.6020 117a 1.2988 1.11
93a -7.3177 111a 0.7543 1.07

159 singlet∆E (eV): 7.90Osc. strength : 5.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.0420 99a -1.7167 1.02
85a -10.0420 100a -1.6306 3.94
85a -10.0420 102a -0.5740 23.61
85a -10.0420 103a -0.4041 2.18
87a -9.4597 101a -0.7604 11.75
88a -9.3886 101a -0.7604 14.63
88a -9.3886 102a -0.5740 1.26
90a -8.6357 104a -0.1195 1.05
91a -7.6667 112a 0.7618 1.1
92a -7.6020 111a 0.7543 6.83

160 singlet∆E (eV): 7.91Osc. strength : 2.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.5485 99a -1.7167 1.84
85a -10.0420 100a -1.6306 1.04
85a -10.0420 102a -0.5740 4.69
87a -9.4597 101a -0.7604 4.58
87a -9.4597 102a -0.5740 3.49
88a -9.3886 101a -0.7604 3.2
89a -8.8183 103a -0.4041 1.34
89a -8.8183 104a -0.1195 6.29
90a -8.6357 104a -0.1195 1.15
90a -8.6357 106a 0.1146 5.53

161 singlet∆E (eV): 7.91Osc. strength : 3.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.5485 99a -1.7167 1.15
84a -10.5485 100a -1.6306 1.02
85a -10.0420 99a -1.7167 1.76
85a -10.0420 100a -1.6306 3.96
85a -10.0420 101a -0.7604 1.34
85a -10.0420 102a -0.5740 33.7
85a -10.0420 103a -0.4041 3.34
86a -9.8670 102a -0.5740 1.08
87a -9.4597 101a -0.7604 2.04
87a -9.4597 102a -0.5740 1.03

162 singlet∆E (eV): 7.92Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.8183 104a -0.1195 1.58
90a -8.6357 106a 0.1146 1.68
91a -7.6667 114a 0.9021 3.46
91a -7.6667 115a 1.0266 1.16
92a -7.6020 115a 1.0266 1.17
92a -7.6020 116a 1.1194 1.15
94a -7.2211 115a 1.0266 19.23
94a -7.2211 117a 1.2988 4.75
94a -7.2211 118a 1.3697 20.61
94a -7.2211 121a 1.5789 7.55

163 singlet∆E (eV): 7.93Osc. strength : 3.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8682 98a -2.0782 1.15
91a -7.6667 112a 0.7618 2.4
91a -7.6667 115a 1.0266 2.41
94a -7.2211 116a 1.1194 2.11
94a -7.2211 118a 1.3697 2.97
94a -7.2211 120a 1.5622 1.82
95a -7.1959 113a 0.8398 2.47
95a -7.1959 115a 1.0266 5.34
95a -7.1959 116a 1.1194 16.67
95a -7.1959 117a 1.2988 1.17

164 singlet∆E (eV): 7.93Osc. strength : 2.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8682 98a -2.0782 12.29
84a -10.5485 99a -1.7167 3.53
89a -8.8183 104a -0.1195 2.09
90a -8.6357 106a 0.1146 1.73
91a -7.6667 107a 0.3975 3.18
91a -7.6667 110a 0.6283 2.52
91a -7.6667 112a 0.7618 19.71
91a -7.6667 115a 1.0266 12.32
91a -7.6667 116a 1.1194 1.42
93a -7.3177 119a 1.4582 1.35

165 singlet∆E (eV): 7.93Osc. strength : 8.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8682 98a -2.0782 22.18
83a -10.5806 99a -1.7167 3.88
84a -10.5485 99a -1.7167 4.26
87a -9.4597 101a -0.7604 2.05
89a -8.8183 104a -0.1195 8.4
90a -8.6357 104a -0.1195 1.15
90a -8.6357 106a 0.1146 2.09
90a -8.6357 107a 0.3975 1.01
91a -7.6667 107a 0.3975 1.32
91a -7.6667 110a 0.6283 1.99

166 singlet∆E (eV): 7.94Osc. strength : 9.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8682 98a -2.0782 2.8
83a -10.5806 99a -1.7167 2.79
84a -10.5485 99a -1.7167 1.31
84a -10.5485 100a -1.6306 5.24
87a -9.4597 102a -0.5740 1.61
90a -8.6357 105a 0.0921 1.39
91a -7.6667 111a 0.7543 2.61
91a -7.6667 112a 0.7618 1.27
91a -7.6667 113a 0.8398 2.8
91a -7.6667 114a 0.9021 12.47

167 singlet∆E (eV): 7.94Osc. strength : 3.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5806 99a -1.7167 1.44
84a -10.5485 100a -1.6306 2.2
85a -10.0420 102a -0.5740 1.08
87a -9.4597 101a -0.7604 3.52
87a -9.4597 102a -0.5740 1.35
88a -9.3886 101a -0.7604 2.08
89a -8.8183 104a -0.1195 8.03
90a -8.6357 104a -0.1195 1.12
91a -7.6667 111a 0.7543 1.11
91a -7.6667 112a 0.7618 15.13

168 singlet∆E (eV): 7.96Osc. strength : 2.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8682 98a -2.0782 5.97
84a -10.5485 100a -1.6306 1.64
89a -8.8183 104a -0.1195 7.39
90a -8.6357 106a 0.1146 1.22
91a -7.6667 111a 0.7543 2.89
91a -7.6667 112a 0.7618 2.14
91a -7.6667 113a 0.8398 4.7
91a -7.6667 115a 1.0266 3.1
92a -7.6020 111a 0.7543 1.66
92a -7.6020 115a 1.0266 7.45

169 singlet∆E (eV): 7.97Osc. strength : 3.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.8183 104a -0.1195 9.93
91a -7.6667 109a 0.5778 3.03
91a -7.6667 111a 0.7543 46.11
91a -7.6667 112a 0.7618 1.29
91a -7.6667 113a 0.8398 6.19
92a -7.6020 113a 0.8398 1.97
92a -7.6020 114a 0.9021 1.44
92a -7.6020 115a 1.0266 10.11
93a -7.3177 117a 1.2988 1.98
96a -7.1029 120a 1.5622 1.08

170 singlet∆E (eV): 7.99Osc. strength : 3.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4597 102a -0.5740 4.86
88a -9.3886 102a -0.5740 1.92
89a -8.8183 104a -0.1195 3.14
90a -8.6357 105a 0.0921 1.77
91a -7.6667 111a 0.7543 3.19
91a -7.6667 113a 0.8398 2.56
91a -7.6667 114a 0.9021 8.06
92a -7.6020 112a 0.7618 3.86
92a -7.6020 114a 0.9021 2.28
92a -7.6020 115a 1.0266 21.34

171 singlet∆E (eV): 7.99Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8682 98a -2.0782 7.61
83a -10.5806 99a -1.7167 2.2
89a -8.8183 104a -0.1195 8.81
89a -8.8183 106a 0.1146 1.65
90a -8.6357 104a -0.1195 1.17
90a -8.6357 105a 0.0921 6.55
90a -8.6357 106a 0.1146 1.66
91a -7.6667 111a 0.7543 12
91a -7.6667 113a 0.8398 1.29
92a -7.6020 112a 0.7618 2.53

172 singlet∆E (eV): 8.00Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8682 98a -2.0782 11.43
88a -9.3886 101a -0.7604 1.14
88a -9.3886 102a -0.5740 2.03
89a -8.8183 104a -0.1195 1.27
90a -8.6357 105a 0.0921 4.65
90a -8.6357 106a 0.1146 1.68
91a -7.6667 111a 0.7543 6.01
92a -7.6020 112a 0.7618 1.51
93a -7.3177 117a 1.2988 17.94
93a -7.3177 118a 1.3697 12.1

173 singlet∆E (eV): 8.01Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.0420 102a -0.5740 2.72
86a -9.8670 102a -0.5740 2.12
87a -9.4597 102a -0.5740 20.18
88a -9.3886 102a -0.5740 8.36
89a -8.8183 104a -0.1195 1.4
89a -8.8183 105a 0.0921 1.66
89a -8.8183 106a 0.1146 1.64
90a -8.6357 105a 0.0921 10.51
90a -8.6357 106a 0.1146 6.15
91a -7.6667 111a 0.7543 1.68

174 singlet∆E (eV): 8.01Osc. strength : 3.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.8670 102a -0.5740 2.23
87a -9.4597 102a -0.5740 12.04
88a -9.3886 102a -0.5740 13.47
89a -8.8183 103a -0.4041 1.17
89a -8.8183 104a -0.1195 1.99
89a -8.8183 105a 0.0921 1.04
89a -8.8183 106a 0.1146 2.51
90a -8.6357 105a 0.0921 15.11
90a -8.6357 106a 0.1146 6.96
91a -7.6667 113a 0.8398 3

175 singlet∆E (eV): 8.03Osc. strength : 4.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8682 98a -2.0782 5.68
84a -10.5485 99a -1.7167 1.08
91a -7.6667 114a 0.9021 2.52
91a -7.6667 116a 1.1194 2.5
93a -7.3177 117a 1.2988 3.26
94a -7.2211 118a 1.3697 2.06
94a -7.2211 120a 1.5622 1.24
94a -7.2211 121a 1.5789 1.52
95a -7.1959 115a 1.0266 1.72
95a -7.1959 117a 1.2988 15.61

176 singlet∆E (eV): 8.04Osc. strength : 2.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8682 98a -2.0782 3.49
84a -10.5485 99a -1.7167 1.52
87a -9.4597 102a -0.5740 1.15
88a -9.3886 102a -0.5740 12.86
88a -9.3886 103a -0.4041 5.07
91a -7.6667 110a 0.6283 1.12
91a -7.6667 111a 0.7543 2.37
91a -7.6667 112a 0.7618 11.82
91a -7.6667 113a 0.8398 1.42
91a -7.6667 114a 0.9021 4.26

177 singlet∆E (eV): 8.04Osc. strength : 9.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5806 99a -1.7167 3.06
88a -9.3886 102a -0.5740 1.36
88a -9.3886 103a -0.4041 2.69
89a -8.8183 104a -0.1195 1.4
90a -8.6357 105a 0.0921 1.43
91a -7.6667 112a 0.7618 1
91a -7.6667 115a 1.0266 1.99
92a -7.6020 117a 1.2988 1.22
93a -7.3177 121a 1.5789 1.29
94a -7.2211 117a 1.2988 34.07

178 singlet∆E (eV): 8.05Osc. strength : 2.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8682 98a -2.0782 1.06
83a -10.5806 99a -1.7167 1.06
87a -9.4597 102a -0.5740 1.43
88a -9.3886 102a -0.5740 2.22
88a -9.3886 103a -0.4041 3.93
90a -8.6357 106a 0.1146 2.04
91a -7.6667 110a 0.6283 2.32
91a -7.6667 111a 0.7543 1.02
91a -7.6667 112a 0.7618 8.34
91a -7.6667 114a 0.9021 1.34

179 singlet∆E (eV): 8.06Osc. strength : 3.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5806 99a -1.7167 4.71
84a -10.5485 100a -1.6306 1.22
87a -9.4597 102a -0.5740 7.11
88a -9.3886 103a -0.4041 8.73
88a -9.3886 105a 0.0921 1.05
91a -7.6667 112a 0.7618 1.34
91a -7.6667 116a 1.1194 3.11
92a -7.6020 117a 1.2988 1.09
93a -7.3177 117a 1.2988 5.43
94a -7.2211 114a 0.9021 1.85

180 singlet∆E (eV): 8.06Osc. strength : 3.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5806 99a -1.7167 1.17
87a -9.4597 102a -0.5740 2.31
88a -9.3886 103a -0.4041 4.56
89a -8.8183 104a -0.1195 2.63
90a -8.6357 105a 0.0921 3.79
91a -7.6667 115a 1.0266 1.62
91a -7.6667 116a 1.1194 1.79
92a -7.6020 116a 1.1194 6.35
93a -7.3177 120a 1.5622 3.39
93a -7.3177 121a 1.5789 2.22

181 singlet∆E (eV): 8.07Osc. strength : 4.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8682 98a -2.0782 2.78
84a -10.5485 99a -1.7167 5.35
87a -9.4597 102a -0.5740 6.64
88a -9.3886 102a -0.5740 1.35
88a -9.3886 103a -0.4041 11.21
88a -9.3886 105a 0.0921 1.1
89a -8.8183 104a -0.1195 7.03
90a -8.6357 105a 0.0921 6.43
90a -8.6357 106a 0.1146 2.96
91a -7.6667 116a 1.1194 5.69

182 singlet∆E (eV): 8.07Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8682 98a -2.0782 1.34
87a -9.4597 102a -0.5740 3.51
88a -9.3886 102a -0.5740 1.64
88a -9.3886 103a -0.4041 4.87
89a -8.8183 104a -0.1195 1.17
89a -8.8183 105a 0.0921 2.1
90a -8.6357 105a 0.0921 1.19
90a -8.6357 106a 0.1146 1.27
93a -7.3177 118a 1.3697 1.05
94a -7.2211 117a 1.2988 1.03

183 singlet∆E (eV): 8.08Osc. strength : 4.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.8183 104a -0.1195 3.16
89a -8.8183 105a 0.0921 3.14
90a -8.6357 105a 0.0921 12.89
90a -8.6357 106a 0.1146 6.89
90a -8.6357 107a 0.3975 2.12
91a -7.6667 116a 1.1194 1.55
92a -7.6020 116a 1.1194 4.22
92a -7.6020 117a 1.2988 1.94
93a -7.3177 117a 1.2988 4.27
93a -7.3177 119a 1.4582 5.25

184 singlet∆E (eV): 8.09Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8682 98a -2.0782 1.6
83a -10.5806 99a -1.7167 1.03
84a -10.5485 99a -1.7167 11.55
88a -9.3886 102a -0.5740 1.99
89a -8.8183 105a 0.0921 2.66
90a -8.6357 105a 0.0921 6.51
90a -8.6357 106a 0.1146 8.17
90a -8.6357 107a 0.3975 1.89
91a -7.6667 116a 1.1194 1.66
92a -7.6020 116a 1.1194 2.79

185 singlet∆E (eV): 8.10Osc. strength : 2.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5806 99a -1.7167 4.67
90a -8.6357 106a 0.1146 6.12
91a -7.6667 115a 1.0266 6.43
91a -7.6667 116a 1.1194 19.48
92a -7.6020 114a 0.9021 1.72
92a -7.6020 115a 1.0266 2.33
92a -7.6020 116a 1.1194 9.04
92a -7.6020 117a 1.2988 1.72
93a -7.3177 115a 1.0266 2.04
93a -7.3177 116a 1.1194 1.8

186 singlet∆E (eV): 8.12Osc. strength : 7.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8682 98a -2.0782 1.35
83a -10.5806 99a -1.7167 4.84
84a -10.5485 99a -1.7167 1.81
92a -7.6020 116a 1.1194 1.43
93a -7.3177 119a 1.4582 3.11
93a -7.3177 120a 1.5622 5.87
94a -7.2211 116a 1.1194 3.21
94a -7.2211 117a 1.2988 1
94a -7.2211 118a 1.3697 1.27
94a -7.2211 121a 1.5789 2.9

187 singlet∆E (eV): 8.13Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.6670 97a -2.3823 1.05
83a -10.5806 99a -1.7167 3.51
91a -7.6667 114a 0.9021 1.03
92a -7.6020 114a 0.9021 1.62
92a -7.6020 116a 1.1194 4.35
92a -7.6020 117a 1.2988 1.5
93a -7.3177 119a 1.4582 20.05
93a -7.3177 120a 1.5622 1.48
94a -7.2211 117a 1.2988 1.77
94a -7.2211 119a 1.4582 2.42

188 singlet∆E (eV): 8.14Osc. strength : 4.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.5485 99a -1.7167 17.45
84a -10.5485 100a -1.6306 1.06
88a -9.3886 102a -0.5740 1.36
89a -8.8183 104a -0.1195 1.15
89a -8.8183 105a 0.0921 8.76
89a -8.8183 106a 0.1146 4.84
90a -8.6357 106a 0.1146 2.5
90a -8.6357 107a 0.3975 1.34
93a -7.3177 119a 1.4582 4.33
93a -7.3177 120a 1.5622 7.72

189 singlet∆E (eV): 8.15Osc. strength : 7.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.5485 99a -1.7167 4.58
89a -8.8183 105a 0.0921 22.13
89a -8.8183 106a 0.1146 19.15
90a -8.6357 103a -0.4041 1.11
90a -8.6357 106a 0.1146 14.77
90a -8.6357 107a 0.3975 4.02
90a -8.6357 109a 0.5778 1.88
93a -7.3177 118a 1.3697 1.78
93a -7.3177 120a 1.5622 3.6
94a -7.2211 119a 1.4582 1.34

190 singlet∆E (eV): 8.15Osc. strength : 2.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.5485 99a -1.7167 6.23
87a -9.4597 102a -0.5740 1.03
88a -9.3886 102a -0.5740 2.11
92a -7.6020 115a 1.0266 1.23
92a -7.6020 117a 1.2988 6.35
92a -7.6020 118a 1.3697 1.2
92a -7.6020 119a 1.4582 1.18
93a -7.3177 118a 1.3697 1.18
93a -7.3177 119a 1.4582 4.36
93a -7.3177 120a 1.5622 5.88

191 singlet∆E (eV): 8.17Osc. strength : 3.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5806 99a -1.7167 3.18
84a -10.5485 99a -1.7167 6.22
84a -10.5485 100a -1.6306 5.84
87a -9.4597 102a -0.5740 10.48
87a -9.4597 103a -0.4041 21.24
87a -9.4597 105a 0.0921 2.13
88a -9.3886 102a -0.5740 11.62
88a -9.3886 103a -0.4041 22.82
92a -7.6020 117a 1.2988 2.01

192 singlet∆E (eV): 8.17Osc. strength : 4.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.8183 105a 0.0921 1.74
92a -7.6020 116a 1.1194 1.47
92a -7.6020 119a 1.4582 1.45
93a -7.3177 118a 1.3697 1.08
93a -7.3177 119a 1.4582 3.59
93a -7.3177 121a 1.5789 1.15
94a -7.2211 117a 1.2988 2.8
94a -7.2211 120a 1.5622 7.99
94a -7.2211 121a 1.5789 1.89
94a -7.2211 126a 2.0449 1.44

193 singlet∆E (eV): 8.20Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5806 99a -1.7167 1.23
84a -10.5485 99a -1.7167 4.17
84a -10.5485 100a -1.6306 6.91
87a -9.4597 102a -0.5740 1.36
87a -9.4597 103a -0.4041 52.25
88a -9.3886 102a -0.5740 14.01
88a -9.3886 103a -0.4041 2.22
88a -9.3886 105a 0.0921 3.08

194 singlet∆E (eV): 8.21Osc. strength : 1.02E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.7074 97a -2.3823 3.48
80a -11.7074 98a -2.0782 3.97
80a -11.7074 100a -1.6306 1.38
81a -11.6670 97a -2.3823 17.61
82a -10.8682 98a -2.0782 1.68
83a -10.5806 99a -1.7167 6.26
84a -10.5485 100a -1.6306 12.59
87a -9.4597 102a -0.5740 3.35
88a -9.3886 102a -0.5740 6.68
88a -9.3886 103a -0.4041 8.04

195 singlet∆E (eV): 8.22Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5806 99a -1.7167 3
83a -10.5806 100a -1.6306 6.57
89a -8.8183 106a 0.1146 2.69
91a -7.6667 117a 1.2988 5.03
92a -7.6020 117a 1.2988 27.44
92a -7.6020 120a 1.5622 2.1
93a -7.3177 117a 1.2988 5.19
93a -7.3177 120a 1.5622 3.53
93a -7.3177 121a 1.5789 7.06
95a -7.1959 123a 1.7517 1.28

196 singlet∆E (eV): 8.22Osc. strength : 3.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.7074 97a -2.3823 2.47
80a -11.7074 98a -2.0782 4.35
80a -11.7074 100a -1.6306 1.06
81a -11.6670 97a -2.3823 23.93
83a -10.5806 99a -1.7167 5.37
83a -10.5806 100a -1.6306 1.81
84a -10.5485 100a -1.6306 3.16
88a -9.3886 103a -0.4041 1.41
89a -8.8183 105a 0.0921 4.78
89a -8.8183 106a 0.1146 4.12

197 singlet∆E (eV): 8.23Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.7074 97a -2.3823 6.45
80a -11.7074 98a -2.0782 1.72
81a -11.6670 97a -2.3823 3.04
83a -10.5806 100a -1.6306 2.46
84a -10.5485 99a -1.7167 1.48
84a -10.5485 100a -1.6306 3.24
87a -9.4597 103a -0.4041 1.06
89a -8.8183 105a 0.0921 16.52
89a -8.8183 106a 0.1146 27.55
89a -8.8183 108a 0.4935 2.23

198 singlet∆E (eV): 8.24Osc. strength : 6.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.7074 97a -2.3823 2.83
83a -10.5806 99a -1.7167 6.95
83a -10.5806 100a -1.6306 14.78
84a -10.5485 99a -1.7167 2.66
84a -10.5485 100a -1.6306 2.41
87a -9.4597 103a -0.4041 2.34
89a -8.8183 105a 0.0921 1.41
89a -8.8183 106a 0.1146 1.35
91a -7.6667 117a 1.2988 2.23
92a -7.6020 117a 1.2988 13.41

199 singlet∆E (eV): 8.25Osc. strength : 4.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.7074 97a -2.3823 13.29
81a -11.6670 98a -2.0782 4.25
83a -10.5806 100a -1.6306 1.69
89a -8.8183 105a 0.0921 1.01
89a -8.8183 106a 0.1146 2.33
91a -7.6667 117a 1.2988 13.63
92a -7.6020 118a 1.3697 2.24
92a -7.6020 119a 1.4582 4.76
92a -7.6020 120a 1.5622 4.06
93a -7.3177 122a 1.6959 1.34

200 singlet∆E (eV): 8.25Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.7074 97a -2.3823 10.33
80a -11.7074 98a -2.0782 1.51
81a -11.6670 97a -2.3823 1.15
81a -11.6670 98a -2.0782 1.2
91a -7.6667 116a 1.1194 1.11
91a -7.6667 117a 1.2988 15.51
92a -7.6020 116a 1.1194 1.18
92a -7.6020 119a 1.4582 1.02
93a -7.3177 119a 1.4582 7.15
93a -7.3177 120a 1.5622 1.92

Final results

Total Energy -1855.07002498 Eh
Final Single Point Energy -1854.99179367
CPCM Dielectric -0.36830122 Eh
Nuclear Repulsion 2574.27958373 Eh

Report data Creative Commons License
This HTML file Creative Commons License