GENERAL INFO

Title: /Principal_dataset/3d 3d-f_dmso__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328832
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H14N6O3S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 C22 1.668939
S2 C20 1.668852
O3 C11 1.356296
O3 H40 0.965187
N4 H29 1.008222
N4 H30 1.025903
N4 C23 1.328622
N5 C17 1.334480
N5 H32 1.008981
N5 H31 1.020756
O6 C26 1.237124
O7 C16 1.235407
C8 C12 1.522998
C8 C15 1.511363
C8 H35 1.094758
C8 C25 1.507052
C9 H36 1.086242
C9 C11 1.387755
C9 C10 1.388076
C10 C12 1.388302
C10 H37 1.083676
C11 C13 1.390389
C12 C14 1.392943
C13 H38 1.084369
C13 C14 1.383134
C14 H39 1.084757
C15 C16 1.416603
C15 C17 1.384735
C16 N18 1.397033
C17 N19 1.370704
N18 H34 1.011683
N18 C20 1.342544
N19 H28 1.011891
N19 C20 1.350781
N21 H27 1.012462
N21 C23 1.372680
N21 C22 1.350373
C22 N24 1.343850
C23 C25 1.384211
N24 C26 1.395058
N24 H33 1.011733
C25 C26 1.417009

Solvation input

CPCM Dielectric -0.06231014Eh

Parameters:
Epsilon 46.8260
Refrac 1.4170
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1929.39649644 Eh
Nuclear Repulsion 2658.24104392 Eh
Electronic Energy -4587.63754036 Eh
One Electron Energy -7929.33004582 Eh
Two Electron Energy 3341.69250546 Eh
Potential Energy -3851.63149685 Eh
Kinetic Energy 1922.23500041 Eh
Virial Ratio 2.00372561

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.93105 2.37727 -0.55378
y 7.13903 -7.07097 0.06806
z 6.02231 -5.74518 0.27713
μ [Debye] 1.58350

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root Spin Total energy (au) ∆E (eV) ∆E (cm-1) nm osc. strength Transition dipole moment
x y z Total
GS Singlet -70.905020 0.00 0 0.0000
1 singlet -70.752962 4.14 33373 299.649 7.74E-03 2.76E-01 1.45E-02 3.12E-03 2.76E-01
2 singlet -70.752760 4.14 33417 299.251 8.78E-04 8.07E-02 4.46E-02 1.21E-02 9.30E-02
3 singlet -70.751141 4.19 33772 296.102 4.29E-01 1.99 3.87E-01 2.15E-01 2.04
4 singlet -70.740198 4.48 36174 276.443 2.43E-02 -2.54E-01 2.74E-01 2.85E-01 4.71E-01
5 singlet -70.737503 4.56 36765 271.997 4.15E-02 -1.46E-01 3.59E-01 4.70E-01 6.09E-01
6 singlet -70.737312 4.56 36807 271.687 1.00E-01 -1.17E-01 7.02E-01 6.28E-01 9.50E-01
7 singlet -70.731355 4.73 38115 262.368 7.64E-02 -8.03E-01 -8.97E-02 -8.32E-02 8.12E-01
8 singlet -70.727965 4.82 38859 257.344 9.03E-02 -1.69E-01 -7.31E-01 4.48E-01 8.74E-01
9 singlet -70.727252 4.84 39015 256.312 4.16E-02 -4.94E-01 1.08E-01 -3.07E-01 5.92E-01
10 singlet -70.724728 4.91 39569 252.724 1.62E-01 4.02E-01 -7.11E-01 -8.29E-01 1.16
11 singlet -70.722124 4.98 40141 249.126 9.11E-02 5.93E-01 6.13E-01 -1.34E-01 8.64E-01
12 singlet -70.720628 5.02 40469 247.104 3.42E-02 -4.50E-01 1.93E-01 -1.94E-01 5.27E-01
13 singlet -70.720267 5.03 40548 246.622 8.69E-02 -7.83E-01 -4.91E-02 -2.97E-01 8.39E-01
14 singlet -70.718996 5.06 40827 244.936 1.96E-02 -3.74E-01 -6.51E-02 -1.17E-01 3.97E-01
15 singlet -70.717154 5.11 41232 242.535 3.98E-02 -4.93E-01 -2.71E-01 2.86E-02 5.64E-01
16 singlet -70.716561 5.13 41362 241.772 9.77E-02 -8.61E-01 -1.87E-01 1.38E-02 8.82E-01
17 singlet -70.715675 5.15 41556 240.641 4.09E-03 1.45E-01 -7.50E-02 7.40E-02 1.80E-01
18 singlet -70.714436 5.19 41828 239.075 1.58E-03 -7.67E-02 4.02E-03 -8.11E-02 1.11E-01
19 singlet -70.710860 5.28 42613 234.672 1.14E-02 -2.48E-01 2.92E-03 1.63E-01 2.97E-01
20 singlet -70.710635 5.29 42662 234.401 2.06E-02 8.53E-02 -3.34E-01 -1.99E-01 3.98E-01
21 singlet -70.710122 5.30 42775 233.784 2.34E-03 7.36E-02 1.10E-01 -1.81E-02 1.34E-01
22 singlet -70.709905 5.31 42823 233.524 6.99E-03 9.11E-02 -1.31E-01 -1.67E-01 2.31E-01
23 singlet -70.709546 5.32 42901 233.095 4.98E-04 3.93E-03 4.09E-02 -4.61E-02 6.18E-02
24 singlet -70.709170 5.33 42984 232.647 3.13E-01 1.43 5.65E-01 1.70E-01 1.55
25 singlet -70.707554 5.37 43339 230.744 3.76E-03 1.40E-01 -6.08E-02 7.25E-02 1.69E-01
26 singlet -70.704066 5.47 44104 226.738 1.05E-01 -2.99E-01 4.79E-01 6.82E-01 8.86E-01
27 singlet -70.700114 5.58 44972 222.365 9.58E-03 -4.13E-02 2.61E-01 -3.60E-04 2.64E-01
28 singlet -70.699907 5.58 45017 222.141 2.51E-03 -6.32E-02 -2.97E-02 1.16E-01 1.35E-01
29 singlet -70.699411 5.59 45126 221.605 1.12E-01 5.46E-02 -6.75E-01 6.03E-01 9.07E-01
30 singlet -70.698644 5.62 45294 220.781 8.80E-03 8.09E-02 -1.52E-01 1.84E-01 2.52E-01
31 singlet -70.698331 5.62 45363 220.447 3.10E-02 -4.19E-01 -1.63E-01 -1.51E-01 4.74E-01
32 singlet -70.697766 5.64 45487 219.846 1.69E-02 -3.10E-01 4.55E-02 1.55E-01 3.50E-01
33 singlet -70.696849 5.66 45688 218.878 1.16E-03 6.12E-02 6.72E-02 1.13E-02 9.17E-02
34 singlet -70.696363 5.68 45795 218.368 3.70E-03 2.80E-02 -7.20E-02 1.43E-01 1.63E-01
35 singlet -70.695782 5.69 45922 217.762 8.47E-03 1.46E-01 -6.31E-02 1.87E-01 2.46E-01
36 singlet -70.694781 5.72 46142 216.725 3.24E-03 1.03E-01 -7.52E-02 -8.26E-02 1.52E-01
37 singlet -70.694610 5.73 46179 216.549 2.99E-02 5.01E-02 -3.96E-01 -2.30E-01 4.61E-01
38 singlet -70.693948 5.74 46325 215.870 2.34E-02 -1.08E-02 3.70E-01 1.71E-01 4.08E-01
39 singlet -70.692907 5.77 46553 214.810 1.53E-02 4.19E-02 3.24E-01 -3.67E-02 3.29E-01
40 singlet -70.692656 5.78 46608 214.556 2.86E-03 -1.23E-02 1.35E-01 -3.99E-02 1.42E-01
41 singlet -70.691846 5.80 46786 213.741 3.65E-02 -4.22E-01 -2.56E-01 1.13E-01 5.07E-01
42 singlet -70.690369 5.84 47110 212.270 1.32E-03 4.76E-03 -4.41E-02 8.52E-02 9.61E-02
43 singlet -70.689757 5.86 47245 211.667 1.37E-03 -5.61E-02 5.95E-02 -5.38E-02 9.80E-02
44 singlet -70.689568 5.86 47286 211.481 1.96E-03 -1.10E-01 3.35E-02 2.16E-02 1.17E-01
45 singlet -70.688893 5.88 47434 210.820 7.55E-03 1.80E-01 1.37E-01 3.45E-02 2.29E-01
46 singlet -70.687129 5.93 47821 209.114 6.54E-02 2.19E-01 -4.93E-01 3.98E-01 6.71E-01
47 singlet -70.686633 5.94 47930 208.639 2.44E-02 -1.34E-01 3.41E-01 -1.82E-01 4.10E-01
48 singlet -70.686538 5.95 47951 208.548 2.59E-02 -1.95E-01 3.74E-01 -1.72E-02 4.22E-01
49 singlet -70.686064 5.96 48055 208.097 6.08E-03 -5.28E-02 1.90E-01 5.00E-02 2.04E-01
50 singlet -70.685568 5.97 48164 207.627 4.34E-04 -5.01E-02 1.93E-02 9.15E-03 5.44E-02
51 singlet -70.684442 6.00 48411 206.567 8.26E-02 2.90E-01 -4.40E-01 5.33E-01 7.49E-01
52 singlet -70.683724 6.02 48569 205.896 1.28E-02 -6.67E-02 -2.46E-01 -1.47E-01 2.94E-01
53 singlet -70.683221 6.04 48679 205.429 6.36E-03 7.42E-02 -1.84E-01 -5.89E-02 2.07E-01
54 singlet -70.682501 6.05 48837 204.765 1.73E-02 -2.05E-01 2.26E-01 1.53E-01 3.42E-01
55 singlet -70.682243 6.06 48894 204.528 2.10E-02 1.03E-01 9.13E-02 -3.50E-01 3.76E-01
56 singlet -70.681198 6.09 49123 203.572 1.08E-02 -1.47E-02 -4.24E-02 2.66E-01 2.69E-01
57 singlet -70.680802 6.10 49210 203.213 1.62E-02 5.30E-02 3.23E-01 -3.97E-02 3.29E-01
58 singlet -70.679899 6.13 49408 202.398 1.81E-03 -2.44E-02 -1.07E-02 1.06E-01 1.09E-01
59 singlet -70.679388 6.14 49520 201.939 3.63E-03 1.48E-01 -3.91E-02 2.11E-02 1.55E-01
60 singlet -70.678270 6.17 49766 200.943 2.50E-03 6.37E-02 -3.63E-02 -1.05E-01 1.28E-01
61 singlet -70.678230 6.17 49774 200.909 2.31E-02 2.19E-01 -1.09E-01 -3.05E-01 3.91E-01
62 singlet -70.678160 6.17 49790 200.847 1.05E-02 -2.13E-01 -5.55E-02 -1.45E-01 2.64E-01
63 singlet -70.677907 6.18 49845 200.623 3.01E-02 -5.19E-02 3.79E-01 2.29E-01 4.46E-01
64 singlet -70.677655 6.19 49901 200.400 1.93E-02 1.01E-01 -2.86E-01 1.87E-01 3.57E-01
65 singlet -70.676890 6.21 50069 199.728 1.38E-02 -1.68E-02 1.49E-01 2.61E-01 3.01E-01
66 singlet -70.676519 6.22 50150 199.404 4.17E-03 1.36E-01 7.22E-02 5.88E-02 1.65E-01
67 singlet -70.676345 6.22 50188 199.252 7.04E-03 7.67E-02 -1.98E-01 -2.85E-02 2.14E-01
68 singlet -70.675792 6.24 50309 198.772 3.85E-03 -1.58E-01 7.23E-03 2.59E-04 1.58E-01
69 singlet -70.675397 6.25 50396 198.430 1.29E-02 -2.04E-01 -1.30E-01 -1.59E-01 2.90E-01
70 singlet -70.675366 6.25 50403 198.403 2.67E-03 7.92E-03 -5.06E-02 1.21E-01 1.32E-01
71 singlet -70.674656 6.27 50559 197.792 6.27E-03 1.75E-02 -6.91E-02 1.89E-01 2.02E-01
72 singlet -70.673887 6.29 50728 197.133 5.83E-02 2.31E-01 -5.57E-01 -1.17E-01 6.15E-01
73 singlet -70.673452 6.30 50823 196.763 2.94E-03 6.90E-02 1.00E-02 1.19E-01 1.38E-01
74 singlet -70.672641 6.32 51001 196.076 1.88E-03 -6.99E-05 7.59E-02 7.97E-02 1.10E-01
75 singlet -70.672211 6.33 51095 195.714 1.98E-03 -6.16E-02 3.18E-02 -8.92E-02 1.13E-01
76 singlet -70.671633 6.35 51222 195.229 7.31E-04 3.09E-02 -5.57E-02 2.50E-02 6.85E-02
77 singlet -70.670921 6.37 51379 194.636 3.27E-03 5.31E-02 -3.28E-02 -1.30E-01 1.44E-01
78 singlet -70.670554 6.38 51459 194.331 1.70E-03 -5.88E-02 -4.79E-02 -7.17E-02 1.04E-01
79 singlet -70.670185 6.39 51540 194.026 2.35E-03 7.36E-02 5.05E-02 8.42E-02 1.22E-01
80 singlet -70.670019 6.39 51576 193.889 4.88E-03 -1.61E-01 6.72E-03 7.08E-02 1.76E-01
81 singlet -70.669941 6.40 51594 193.824 2.47E-03 -1.11E-01 -4.35E-02 -3.72E-02 1.25E-01
82 singlet -70.669477 6.41 51696 193.442 3.33E-03 -1.37E-01 3.09E-02 3.51E-02 1.45E-01
83 singlet -70.668824 6.43 51839 192.907 3.95E-03 1.16E-01 1.07E-01 6.00E-03 1.58E-01
84 singlet -70.667774 6.46 52069 192.054 7.61E-04 -5.21E-02 -5.59E-03 -4.54E-02 6.94E-02
85 singlet -70.666684 6.49 52308 191.176 5.24E-03 1.47E-01 -5.92E-02 -8.78E-02 1.81E-01
86 singlet -70.665824 6.51 52497 190.488 7.40E-04 4.78E-02 4.41E-02 2.00E-02 6.81E-02
87 singlet -70.665382 6.52 52594 190.137 1.99E-03 -1.37E-02 1.10E-01 -9.79E-03 1.11E-01
88 singlet -70.665140 6.53 52647 189.945 3.64E-02 8.49E-02 -4.69E-01 -1.77E-02 4.77E-01
89 singlet -70.664466 6.55 52795 189.413 2.12E-02 2.84E-01 2.11E-01 -8.24E-02 3.64E-01
90 singlet -70.664352 6.55 52820 189.323 7.00E-02 -6.38E-01 1.71E-02 -1.67E-01 6.60E-01
91 singlet -70.663163 6.58 53081 188.393 4.55E-03 -4.51E-02 -1.42E-01 -7.73E-02 1.68E-01
92 singlet -70.662742 6.59 53174 188.065 3.05E-02 -2.92E-01 3.05E-01 1.00E-01 4.34E-01
93 singlet -70.661405 6.63 53467 187.033 1.65E-02 -2.03E-01 -1.19E-01 2.14E-01 3.19E-01
94 singlet -70.661035 6.64 53548 186.749 7.10E-03 1.78E-02 -1.49E-01 -1.45E-01 2.09E-01
95 singlet -70.660797 6.65 53600 186.568 3.19E-02 2.53E-01 3.57E-01 -6.54E-02 4.43E-01
96 singlet -70.660393 6.66 53689 186.259 8.42E-02 5.81E-01 3.99E-01 1.39E-01 7.18E-01
97 singlet -70.660173 6.66 53737 186.092 1.30E-01 -3.28E-01 -5.52E-01 6.20E-01 8.93E-01
98 singlet -70.659551 6.68 53874 185.620 3.02E-02 -2.42E-01 -3.52E-01 4.56E-02 4.29E-01
99 singlet -70.659486 6.68 53888 185.571 1.42E-01 -6.66E-01 4.96E-01 -4.20E-01 9.31E-01
100 singlet -70.658543 6.71 54095 184.861 1.29E-01 5.69E-01 -5.71E-01 3.69E-01 8.87E-01
101 singlet -70.658360 6.71 54135 184.724 9.84E-02 -2.56E-01 -5.50E-01 4.78E-01 7.73E-01
102 singlet -70.658113 6.72 54190 184.539 2.59E-01 1.60E-01 1.05 -6.55E-01 1.25
103 singlet -70.657574 6.73 54308 184.137 2.23E-02 1.47E-01 -3.08E-01 1.36E-01 3.67E-01
104 singlet -70.657107 6.75 54410 183.790 2.89E-01 -5.41E-01 -1.10 4.80E-01 1.32
105 singlet -70.656622 6.76 54517 183.431 1.86E-02 -2.67E-01 9.16E-02 -1.80E-01 3.35E-01
106 singlet -70.656487 6.76 54546 183.332 1.41E-02 2.53E-01 7.49E-03 1.46E-01 2.92E-01
107 singlet -70.656220 6.77 54605 183.135 8.27E-02 -5.45E-01 3.19E-01 -3.15E-01 7.06E-01
108 singlet -70.656154 6.77 54619 183.087 1.49E-02 2.58E-01 -1.53E-01 -7.49E-03 3.00E-01
109 singlet -70.655407 6.79 54784 182.538 4.12E-04 -7.02E-03 -2.05E-02 -4.48E-02 4.97E-02
110 singlet -70.655204 6.80 54828 182.390 5.73E-03 8.07E-02 -5.07E-02 1.59E-01 1.85E-01
111 singlet -70.655126 6.80 54845 182.333 6.41E-02 -1.62E-02 5.32E-01 -3.17E-01 6.20E-01
112 singlet -70.654976 6.80 54878 182.224 1.47E-02 2.34E-01 1.23E-01 1.35E-01 2.97E-01
113 singlet -70.654698 6.81 54939 182.022 1.68E-03 7.40E-03 9.92E-02 -1.36E-02 1.00E-01
114 singlet -70.654620 6.81 54956 181.965 8.40E-02 -2.33E-02 6.72E-01 -2.24E-01 7.09E-01
115 singlet -70.654066 6.83 55078 181.563 3.47E-02 -2.47E-01 -2.47E-01 2.91E-01 4.55E-01
116 singlet -70.653508 6.84 55200 181.160 1.45E-02 -1.70E-01 -6.86E-02 -2.29E-01 2.94E-01
117 singlet -70.653360 6.85 55233 181.054 1.02E-01 2.06E-01 -7.41E-01 1.30E-01 7.80E-01
118 singlet -70.653178 6.85 55273 180.923 2.82E-02 -1.15E-01 3.63E-01 1.50E-01 4.10E-01
119 singlet -70.653007 6.86 55310 180.800 2.14E-02 5.19E-03 -3.02E-01 1.89E-01 3.57E-01
120 singlet -70.652081 6.88 55514 180.138 1.71E-02 -1.53E-01 3.72E-02 2.77E-01 3.18E-01
121 singlet -70.651873 6.89 55559 179.991 9.27E-02 -2.78E-01 5.26E-01 -4.40E-01 7.41E-01
122 singlet -70.651586 6.90 55622 179.786 9.22E-02 -3.67E-01 6.14E-01 -1.82E-01 7.38E-01
123 singlet -70.651436 6.90 55655 179.680 2.53E-01 -7.14E-01 8.84E-01 -4.52E-01 1.22
124 singlet -70.651233 6.91 55700 179.537 1.03E-02 -9.20E-02 1.28E-01 1.89E-01 2.46E-01
125 singlet -70.650793 6.92 55796 179.226 6.63E-03 -2.06E-03 6.23E-02 1.87E-01 1.97E-01
126 singlet -70.649725 6.95 56030 178.476 2.77E-01 2.20E-01 -8.18E-01 -9.55E-01 1.27
127 singlet -70.649471 6.95 56086 178.299 5.54E-02 1.92E-01 -4.48E-01 -2.95E-01 5.70E-01
128 singlet -70.649058 6.96 56177 178.011 4.76E-02 1.19E-01 -5.14E-01 5.61E-03 5.28E-01
129 singlet -70.648708 6.97 56254 177.768 3.00E-01 1.76E-01 -1.10 -7.08E-01 1.32
130 singlet -70.648277 6.99 56348 177.469 8.88E-02 -3.01E-02 5.86E-01 4.16E-01 7.20E-01
131 singlet -70.647930 7.00 56424 177.230 1.39E-02 2.26E-01 -1.57E-01 -7.34E-02 2.85E-01
132 singlet -70.647028 7.02 56622 176.610 7.15E-03 -1.39E-02 -1.93E-01 -6.38E-02 2.03E-01
133 singlet -70.646647 7.03 56706 176.350 1.52E-02 1.84E-01 1.76E-01 -1.53E-01 2.97E-01
134 singlet -70.646529 7.03 56732 176.269 8.15E-02 3.15E-01 -5.67E-01 -2.27E-01 6.87E-01
135 singlet -70.645589 7.06 56938 175.630 7.29E-03 -9.39E-02 -1.78E-01 4.01E-02 2.05E-01
136 singlet -70.644704 7.08 57133 175.033 1.29E-02 2.14E-01 -1.59E-01 5.48E-02 2.73E-01
137 singlet -70.644213 7.10 57240 174.704 8.11E-03 -1.61E-01 -3.51E-02 -1.39E-01 2.16E-01
138 singlet -70.643513 7.12 57394 174.236 1.49E-02 2.25E-01 -8.13E-02 -1.69E-01 2.93E-01
139 singlet -70.643226 7.12 57457 174.045 5.45E-03 6.74E-02 -3.82E-02 -1.58E-01 1.76E-01
140 singlet -70.642989 7.13 57509 173.888 4.13E-03 1.39E-01 -6.22E-02 -1.48E-02 1.53E-01
141 singlet -70.642712 7.14 57570 173.704 3.26E-02 -2.02E-01 -3.61E-01 -1.24E-01 4.32E-01
142 singlet -70.642415 7.15 57635 173.508 2.25E-02 9.23E-02 9.52E-03 3.46E-01 3.58E-01
143 singlet -70.641902 7.16 57748 173.169 2.81E-03 7.23E-02 9.95E-02 2.98E-02 1.26E-01
144 singlet -70.641285 7.18 57883 172.765 1.27E-02 -8.92E-02 -2.41E-01 8.08E-02 2.69E-01
145 singlet -70.640990 7.18 57948 172.572 1.03E-02 -2.20E-01 2.93E-02 9.71E-02 2.42E-01
146 singlet -70.640671 7.19 58018 172.363 1.67E-02 1.71E-01 -2.20E-01 1.28E-01 3.07E-01
147 singlet -70.640347 7.20 58089 172.152 3.52E-02 4.27E-01 -2.66E-02 1.27E-01 4.47E-01
148 singlet -70.639957 7.21 58174 171.899 1.20E-02 2.16E-01 1.45E-01 1.29E-02 2.60E-01
149 singlet -70.639625 7.22 58247 171.684 1.92E-02 2.01E-01 -9.42E-02 2.43E-01 3.29E-01
150 singlet -70.639525 7.22 58269 171.619 2.99E-02 3.90E-01 -5.04E-03 -1.29E-01 4.11E-01
151 singlet -70.639055 7.24 58372 171.316 2.32E-02 3.60E-01 -2.66E-02 -6.25E-03 3.61E-01
152 singlet -70.638752 7.25 58439 171.121 6.01E-02 4.93E-01 1.14E-01 2.86E-01 5.82E-01
153 singlet -70.638612 7.25 58470 171.031 4.16E-03 -1.18E-01 -4.60E-02 -8.57E-02 1.53E-01
154 singlet -70.638243 7.26 58551 170.794 1.79E-03 -6.16E-02 -7.35E-02 -2.94E-02 1.00E-01
155 singlet -70.637781 7.27 58652 170.499 1.10E-02 -1.97E-01 -1.50E-01 -3.02E-02 2.49E-01
156 singlet -70.637581 7.28 58696 170.372 1.46E-02 1.97E-01 1.88E-01 8.73E-02 2.86E-01
157 singlet -70.637472 7.28 58720 170.302 1.18E-02 1.66E-01 -1.75E-02 1.95E-01 2.57E-01
158 singlet -70.636882 7.30 58849 169.928 6.19E-03 -1.30E-01 -1.10E-01 7.38E-02 1.86E-01
159 singlet -70.636852 7.30 58856 169.908 7.28E-03 -1.60E-01 -4.96E-02 1.11E-01 2.01E-01
160 singlet -70.636576 7.30 58916 169.734 5.34E-03 2.58E-02 9.29E-02 1.43E-01 1.72E-01
161 singlet -70.636034 7.32 59035 169.392 3.63E-03 -1.27E-01 -3.78E-02 5.11E-02 1.42E-01
162 singlet -70.635455 7.34 59162 169.028 2.34E-04 -2.65E-02 -2.08E-02 1.30E-02 3.61E-02
163 singlet -70.635161 7.34 59227 168.844 1.39E-02 -2.23E-01 1.35E-02 -1.65E-01 2.78E-01
164 singlet -70.634859 7.35 59293 168.655 1.44E-02 2.10E-01 7.08E-02 -1.76E-01 2.83E-01
165 singlet -70.634582 7.36 59354 168.483 3.19E-03 1.01E-01 7.62E-03 -8.56E-02 1.33E-01
166 singlet -70.634508 7.36 59370 168.436 4.86E-04 3.12E-02 3.72E-02 1.82E-02 5.19E-02
167 singlet -70.634015 7.37 59478 168.130 1.00E-02 -3.09E-02 -2.17E-01 8.67E-02 2.36E-01
168 singlet -70.633689 7.38 59550 167.928 5.82E-03 5.71E-02 -1.15E-01 1.25E-01 1.79E-01
169 singlet -70.633542 7.39 59582 167.837 2.58E-02 -2.27E-01 3.01E-01 -2.22E-02 3.78E-01
170 singlet -70.633461 7.39 59600 167.787 1.33E-04 1.30E-02 7.10E-04 2.38E-02 2.72E-02
171 singlet -70.633161 7.40 59666 167.602 1.27E-02 4.93E-02 -2.53E-01 5.68E-02 2.64E-01
172 singlet -70.632924 7.40 59718 167.456 9.19E-03 6.76E-02 -2.12E-01 -2.92E-02 2.25E-01
173 singlet -70.632416 7.42 59829 167.144 2.45E-02 1.89E-01 -3.09E-01 5.69E-02 3.67E-01
174 singlet -70.632149 7.43 59888 166.980 2.44E-03 1.76E-02 1.13E-01 1.76E-02 1.16E-01
175 singlet -70.631952 7.43 59931 166.859 5.09E-02 -1.32E-01 5.12E-01 4.02E-03 5.29E-01
176 singlet -70.631529 7.44 60024 166.601 1.94E-02 2.14E-01 2.30E-01 -8.64E-02 3.26E-01
177 singlet -70.630673 7.47 60212 166.082 1.77E-02 2.42E-01 1.96E-01 -7.47E-03 3.11E-01
178 singlet -70.629977 7.48 60365 165.661 2.00E-02 -2.07E-01 -2.56E-01 2.22E-02 3.30E-01
179 singlet -70.629371 7.50 60498 165.297 9.68E-03 1.96E-01 8.07E-02 8.69E-02 2.29E-01
180 singlet -70.628982 7.51 60583 165.064 7.72E-03 -9.16E-02 -5.07E-02 -1.76E-01 2.04E-01
181 singlet -70.628800 7.52 60623 164.956 1.74E-02 -2.08E-01 -2.17E-01 6.45E-02 3.08E-01
182 singlet -70.628575 7.52 60672 164.821 1.54E-02 7.33E-02 -1.01E-01 -2.61E-01 2.89E-01
183 singlet -70.628302 7.53 60732 164.659 1.91E-02 2.06E-01 -2.31E-01 8.62E-02 3.22E-01
184 singlet -70.628092 7.54 60778 164.534 7.84E-03 7.53E-02 -1.18E-01 -1.50E-01 2.06E-01
185 singlet -70.628008 7.54 60797 164.484 7.93E-03 -1.63E-01 7.44E-02 -1.04E-01 2.07E-01
186 singlet -70.627433 7.55 60923 164.143 1.02E-02 -1.34E-01 -1.82E-01 6.16E-02 2.35E-01
187 singlet -70.627114 7.56 60993 163.955 2.61E-03 -1.10E-01 1.08E-02 -4.12E-02 1.18E-01
188 singlet -70.627078 7.56 61001 163.933 6.97E-03 1.80E-01 5.55E-02 -4.31E-02 1.94E-01
189 singlet -70.626539 7.58 61119 163.616 3.69E-03 1.37E-01 3.19E-02 -4.51E-03 1.41E-01
190 singlet -70.625596 7.60 61326 163.064 1.29E-02 1.91E-01 1.77E-01 -3.33E-02 2.63E-01
191 singlet -70.625417 7.61 61365 162.960 4.24E-03 9.04E-02 -1.20E-01 2.82E-03 1.50E-01
192 singlet -70.625286 7.61 61394 162.883 3.50E-03 1.22E-01 1.58E-02 -5.96E-02 1.37E-01
193 singlet -70.625040 7.62 61448 162.741 2.01E-02 -2.89E-01 3.40E-02 -1.52E-01 3.28E-01
194 singlet -70.624676 7.63 61528 162.529 4.20E-03 -9.34E-02 5.44E-02 -1.03E-01 1.49E-01
195 singlet -70.624352 7.64 61599 162.341 1.54E-03 7.13E-02 -1.36E-02 5.43E-02 9.07E-02
196 singlet -70.624070 7.64 61661 162.179 9.71E-04 1.30E-03 5.43E-02 -4.72E-02 7.20E-02
197 singlet -70.623740 7.65 61734 161.988 8.83E-03 2.03E-01 -4.46E-02 -5.93E-02 2.17E-01
198 singlet -70.623637 7.66 61756 161.929 1.52E-02 -2.62E-01 -1.06E-01 3.42E-02 2.85E-01
199 singlet -70.623237 7.67 61844 161.699 8.96E-03 -1.96E-01 -5.60E-02 -7.75E-02 2.18E-01
200 singlet -70.623000 7.67 61896 161.563 9.21E-03 -1.36E-01 -1.24E-01 1.21E-01 2.21E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.14Osc. strength : 7.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.6791 101a -1.0539 7.87
96a -6.6791 102a -0.8382 34.97
96a -6.6791 103a -0.6283 1.93
97a -6.6552 101a -1.0539 48.51
99a -6.2544 101a -1.0539 1.85
100a -6.0088 101a -1.0539 2.27

2 singlet∆E (eV): 4.14Osc. strength : 8.78E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.6791 101a -1.0539 48.15
97a -6.6552 101a -1.0539 6.67
97a -6.6552 102a -0.8382 39.28
97a -6.6552 103a -0.6283 1.85
98a -6.5854 101a -1.0539 1.29

3 singlet∆E (eV): 4.19Osc. strength : 4.29E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.6552 101a -1.0539 1.32
100a -6.0088 101a -1.0539 93.89

4 singlet∆E (eV): 4.48Osc. strength : 2.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.2544 101a -1.0539 6.6
100a -6.0088 102a -0.8382 57.12
100a -6.0088 103a -0.6283 31.88

5 singlet∆E (eV): 4.56Osc. strength : 4.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.0088 102a -0.8382 33.96
100a -6.0088 103a -0.6283 61.41

6 singlet∆E (eV): 4.56Osc. strength : 1.00E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.2544 101a -1.0539 88.28
100a -6.0088 102a -0.8382 5.33
100a -6.0088 103a -0.6283 1.18

7 singlet∆E (eV): 4.73Osc. strength : 7.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.2544 102a -0.8382 69.19
99a -6.2544 103a -0.6283 24.93
100a -6.0088 104a -0.3907 1.55

8 singlet∆E (eV): 4.82Osc. strength : 9.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 101a -1.0539 1.28
90a -8.2882 102a -0.8382 1.12
99a -6.2544 102a -0.8382 3.56
99a -6.2544 103a -0.6283 24.58
100a -6.0088 104a -0.3907 59.73

9 singlet∆E (eV): 4.84Osc. strength : 4.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.2544 102a -0.8382 22.39
99a -6.2544 103a -0.6283 43.82
100a -6.0088 104a -0.3907 28.37

10 singlet∆E (eV): 4.91Osc. strength : 1.62E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.6791 101a -1.0539 1.38
98a -6.5854 101a -1.0539 90.53

11 singlet∆E (eV): 4.98Osc. strength : 9.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3503 108a 0.1140 1.78
94a -7.3012 108a 0.1140 1.3
98a -6.5854 103a -0.6283 5.85
99a -6.2544 104a -0.3907 41.29
99a -6.2544 105a -0.1949 4.42
100a -6.0088 105a -0.1949 33.91

12 singlet∆E (eV): 5.02Osc. strength : 3.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.6791 103a -0.6283 1.13
98a -6.5854 102a -0.8382 4.96
98a -6.5854 103a -0.6283 4.36
99a -6.2544 104a -0.3907 35.06
100a -6.0088 105a -0.1949 45.79

13 singlet∆E (eV): 5.03Osc. strength : 8.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -6.5854 102a -0.8382 48.23
98a -6.5854 103a -0.6283 23.8
99a -6.2544 102a -0.8382 1.21
99a -6.2544 104a -0.3907 2.33
100a -6.0088 105a -0.1949 8.24
100a -6.0088 106a -0.1526 6.48

14 singlet∆E (eV): 5.06Osc. strength : 1.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -6.5854 102a -0.8382 2.85
98a -6.5854 103a -0.6283 3.57
98a -6.5854 107a 0.0924 2.09
100a -6.0088 106a -0.1526 83.23
100a -6.0088 109a 0.1625 1.34

15 singlet∆E (eV): 5.11Osc. strength : 3.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3503 108a 0.1140 1.06
96a -6.6791 102a -0.8382 2.02
96a -6.6791 103a -0.6283 12.25
96a -6.6791 104a -0.3907 2.31
97a -6.6552 103a -0.6283 4.69
97a -6.6552 104a -0.3907 2.29
98a -6.5854 102a -0.8382 22.69
98a -6.5854 103a -0.6283 18.65
99a -6.2544 105a -0.1949 23.09

16 singlet∆E (eV): 5.13Osc. strength : 9.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.0683 101a -1.0539 1.04
95a -7.0683 103a -0.6283 1.68
96a -6.6791 103a -0.6283 8
98a -6.5854 102a -0.8382 10.22
98a -6.5854 103a -0.6283 30.98
98a -6.5854 104a -0.3907 4.24
99a -6.2544 104a -0.3907 3.32
99a -6.2544 105a -0.1949 23.28
100a -6.0088 105a -0.1949 6.75

17 singlet∆E (eV): 5.15Osc. strength : 4.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.6791 103a -0.6283 1.24
96a -6.6791 104a -0.3907 11.74
96a -6.6791 105a -0.1949 2.67
97a -6.6552 102a -0.8382 5.69
97a -6.6552 103a -0.6283 56.41
97a -6.6552 104a -0.3907 4.3
98a -6.5854 103a -0.6283 2.36
98a -6.5854 104a -0.3907 3.41
99a -6.2544 103a -0.6283 1.12
99a -6.2544 105a -0.1949 5.79

18 singlet∆E (eV): 5.19Osc. strength : 1.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.6791 102a -0.8382 3.89
96a -6.6791 103a -0.6283 44.19
97a -6.6552 103a -0.6283 2.84
97a -6.6552 104a -0.3907 16.27
97a -6.6552 105a -0.1949 3
98a -6.5854 104a -0.3907 2.26
99a -6.2544 104a -0.3907 5.18
99a -6.2544 105a -0.1949 14.91

19 singlet∆E (eV): 5.28Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.6791 101a -1.0539 12.04
96a -6.6791 102a -0.8382 12.02
96a -6.6791 103a -0.6283 1.17
97a -6.6552 101a -1.0539 27.43
97a -6.6552 102a -0.8382 33.75
97a -6.6552 103a -0.6283 1.84
97a -6.6552 104a -0.3907 1.21
98a -6.5854 104a -0.3907 2
99a -6.2544 106a -0.1526 1.3
100a -6.0088 107a 0.0924 2.16

20 singlet∆E (eV): 5.29Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.6791 101a -1.0539 1.85
97a -6.6552 102a -0.8382 3.19
98a -6.5854 104a -0.3907 4.46
98a -6.5854 106a -0.1526 7.92
98a -6.5854 109a 0.1625 1.22
99a -6.2544 106a -0.1526 20.65
99a -6.2544 107a 0.0924 1.41
100a -6.0088 107a 0.0924 46.43
100a -6.0088 109a 0.1625 4.23

21 singlet∆E (eV): 5.30Osc. strength : 2.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.6791 101a -1.0539 25.73
96a -6.6791 102a -0.8382 42.45
96a -6.6791 103a -0.6283 1.5
97a -6.6552 101a -1.0539 12.01
97a -6.6552 102a -0.8382 13.81

22 singlet∆E (eV): 5.31Osc. strength : 6.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.0683 103a -0.6283 4.53
98a -6.5854 104a -0.3907 35.88
98a -6.5854 105a -0.1949 1.78
98a -6.5854 106a -0.1526 1.91
99a -6.2544 104a -0.3907 2.09
99a -6.2544 105a -0.1949 1.27
99a -6.2544 106a -0.1526 2.88
100a -6.0088 108a 0.1140 41.05

23 singlet∆E (eV): 5.32Osc. strength : 4.98E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.0683 103a -0.6283 1.98
98a -6.5854 104a -0.3907 23.09
98a -6.5854 105a -0.1949 3.73
99a -6.2544 105a -0.1949 6.03
100a -6.0088 107a 0.0924 11.63
100a -6.0088 108a 0.1140 41.88

24 singlet∆E (eV): 5.33Osc. strength : 3.13E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3503 102a -0.8382 3.27
94a -7.3012 102a -0.8382 4.5
95a -7.0683 101a -1.0539 79.86
95a -7.0683 102a -0.8382 1.05
98a -6.5854 102a -0.8382 1.55

25 singlet∆E (eV): 5.37Osc. strength : 3.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -6.5854 104a -0.3907 1.34
98a -6.5854 106a -0.1526 6.01
98a -6.5854 109a 0.1625 1.32
99a -6.2544 106a -0.1526 34.98
99a -6.2544 107a 0.0924 2.32
99a -6.2544 109a 0.1625 26.76
100a -6.0088 107a 0.0924 13.95
100a -6.0088 108a 0.1140 5.04
100a -6.0088 109a 0.1625 2.84

26 singlet∆E (eV): 5.47Osc. strength : 1.05E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3503 101a -1.0539 15.59
94a -7.3012 101a -1.0539 31.08
94a -7.3012 102a -0.8382 1.01
95a -7.0683 102a -0.8382 43.36

27 singlet∆E (eV): 5.58Osc. strength : 9.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.6791 106a -0.1526 5.48
96a -6.6791 107a 0.0924 12.46
96a -6.6791 108a 0.1140 4.97
97a -6.6552 106a -0.1526 22.86
97a -6.6552 109a 0.1625 1.33
97a -6.6552 112a 0.6490 1.2
99a -6.2544 106a -0.1526 13.13
99a -6.2544 107a 0.0924 5.59
99a -6.2544 109a 0.1625 10.15
100a -6.0088 109a 0.1625 11.53

28 singlet∆E (eV): 5.58Osc. strength : 2.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3012 101a -1.0539 2.13
94a -7.3012 105a -0.1949 1.98
95a -7.0683 102a -0.8382 1.22
95a -7.0683 103a -0.6283 3.2
98a -6.5854 104a -0.3907 7.6
98a -6.5854 105a -0.1949 68.42
99a -6.2544 104a -0.3907 1.13
99a -6.2544 105a -0.1949 3.55
99a -6.2544 107a 0.0924 1.07
99a -6.2544 108a 0.1140 1.07

29 singlet∆E (eV): 5.59Osc. strength : 1.12E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.6791 106a -0.1526 32.33
96a -6.6791 109a 0.1625 2.89
96a -6.6791 112a 0.6490 1.72
97a -6.6552 106a -0.1526 15.04
97a -6.6552 107a 0.0924 23.51
97a -6.6552 108a 0.1140 4.13
97a -6.6552 109a 0.1625 5.87
98a -6.5854 106a -0.1526 1.86
99a -6.2544 107a 0.0924 1.8

30 singlet∆E (eV): 5.62Osc. strength : 8.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3012 101a -1.0539 1.48
96a -6.6791 106a -0.1526 6.99
96a -6.6791 107a 0.0924 7.03
96a -6.6791 108a 0.1140 3.1
97a -6.6552 106a -0.1526 9.92
99a -6.2544 106a -0.1526 8.23
100a -6.0088 108a 0.1140 1.26
100a -6.0088 109a 0.1625 43.25
100a -6.0088 110a 0.4164 3.36

31 singlet∆E (eV): 5.62Osc. strength : 3.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3503 101a -1.0539 23.63
94a -7.3012 101a -1.0539 45.22
94a -7.3012 102a -0.8382 1.37
95a -7.0683 101a -1.0539 2.23
95a -7.0683 102a -0.8382 6.44
98a -6.5854 105a -0.1949 4.95
99a -6.2544 106a -0.1526 2.26
99a -6.2544 109a 0.1625 3.85

32 singlet∆E (eV): 5.64Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3503 101a -1.0539 5.17
94a -7.3012 101a -1.0539 2.47
96a -6.6791 107a 0.0924 2.46
97a -6.6552 106a -0.1526 3.81
98a -6.5854 106a -0.1526 2.95
99a -6.2544 106a -0.1526 6.85
99a -6.2544 107a 0.0924 1.33
99a -6.2544 109a 0.1625 28.8
99a -6.2544 111a 0.5882 1.1
100a -6.0088 106a -0.1526 1.42

33 singlet∆E (eV): 5.66Osc. strength : 1.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.6791 103a -0.6283 14.34
96a -6.6791 104a -0.3907 7.7
97a -6.6552 103a -0.6283 17.26
97a -6.6552 104a -0.3907 49.32
97a -6.6552 105a -0.1949 1.75
98a -6.5854 105a -0.1949 1.06

34 singlet∆E (eV): 5.68Osc. strength : 3.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3503 101a -1.0539 39.71
94a -7.3012 101a -1.0539 3.13
95a -7.0683 102a -0.8382 28.67
95a -7.0683 103a -0.6283 9.61
97a -6.6552 104a -0.3907 1.84
98a -6.5854 101a -1.0539 1.15
98a -6.5854 104a -0.3907 1.16
98a -6.5854 105a -0.1949 2.26
100a -6.0088 110a 0.4164 3.5

35 singlet∆E (eV): 5.69Osc. strength : 8.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3503 101a -1.0539 2.4
95a -7.0683 102a -0.8382 1.47
95a -7.0683 106a -0.1526 3.48
98a -6.5854 107a 0.0924 4.11
98a -6.5854 108a 0.1140 1.73
99a -6.2544 107a 0.0924 5.05
99a -6.2544 108a 0.1140 5.86
99a -6.2544 109a 0.1625 3.78
100a -6.0088 109a 0.1625 1.77
100a -6.0088 110a 0.4164 53.74

36 singlet∆E (eV): 5.72Osc. strength : 3.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.6791 103a -0.6283 9.35
96a -6.6791 104a -0.3907 63.99
96a -6.6791 105a -0.1949 1.85
97a -6.6552 103a -0.6283 8.24
97a -6.6552 104a -0.3907 10.05
99a -6.2544 108a 0.1140 1.45

37 singlet∆E (eV): 5.73Osc. strength : 2.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3503 101a -1.0539 1.43
93a -7.3503 104a -0.3907 1.85
94a -7.3012 101a -1.0539 1.4
94a -7.3012 105a -0.1949 1.04
95a -7.0683 102a -0.8382 3.9
95a -7.0683 103a -0.6283 18.98
96a -6.6791 104a -0.3907 1.2
98a -6.5854 104a -0.3907 1.34
98a -6.5854 106a -0.1526 1.47
99a -6.2544 107a 0.0924 33.96

38 singlet∆E (eV): 5.74Osc. strength : 2.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3503 101a -1.0539 1.52
94a -7.3012 101a -1.0539 2.29
95a -7.0683 102a -0.8382 2.73
95a -7.0683 103a -0.6283 24.31
95a -7.0683 106a -0.1526 1.15
96a -6.6791 104a -0.3907 1
96a -6.6791 106a -0.1526 1.76
98a -6.5854 104a -0.3907 1.07
98a -6.5854 105a -0.1949 2.44
98a -6.5854 106a -0.1526 2.83

39 singlet∆E (eV): 5.77Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3503 101a -1.0539 1.64
93a -7.3503 105a -0.1949 1.19
94a -7.3012 102a -0.8382 1.06
95a -7.0683 102a -0.8382 1.81
95a -7.0683 103a -0.6283 12.2
95a -7.0683 104a -0.3907 1.01
96a -6.6791 106a -0.1526 1.47
98a -6.5854 105a -0.1949 1.04
98a -6.5854 106a -0.1526 29.05
98a -6.5854 107a 0.0924 3.19

40 singlet∆E (eV): 5.78Osc. strength : 2.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.0683 103a -0.6283 8.07
95a -7.0683 106a -0.1526 1.31
98a -6.5854 105a -0.1949 1.52
98a -6.5854 106a -0.1526 28.91
98a -6.5854 107a 0.0924 2.39
98a -6.5854 108a 0.1140 2.12
99a -6.2544 108a 0.1140 19.04
100a -6.0088 107a 0.0924 6.68
100a -6.0088 108a 0.1140 1.47
100a -6.0088 110a 0.4164 9.84

41 singlet∆E (eV): 5.80Osc. strength : 3.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3503 102a -0.8382 10.4
93a -7.3503 103a -0.6283 1.5
94a -7.3012 101a -1.0539 4.65
94a -7.3012 102a -0.8382 65.82
95a -7.0683 101a -1.0539 5.9
98a -6.5854 102a -0.8382 1.12

42 singlet∆E (eV): 5.84Osc. strength : 1.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.1456 103a -0.6283 3.51
91a -8.1456 104a -0.3907 1.97
92a -8.1123 101a -1.0539 1.34
92a -8.1123 103a -0.6283 4.94
92a -8.1123 104a -0.3907 1.03
93a -7.3503 101a -1.0539 1.33
93a -7.3503 102a -0.8382 56.53
93a -7.3503 103a -0.6283 13.08
94a -7.3012 102a -0.8382 4.44
94a -7.3012 103a -0.6283 4.15

43 singlet∆E (eV): 5.86Osc. strength : 1.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.1456 103a -0.6283 5.27
92a -8.1123 101a -1.0539 19.02
92a -8.1123 102a -0.8382 1.86
92a -8.1123 103a -0.6283 28.28
92a -8.1123 104a -0.3907 20.77
92a -8.1123 105a -0.1949 3.71
93a -7.3503 102a -0.8382 2.29
94a -7.3012 102a -0.8382 4.28
94a -7.3012 103a -0.6283 1.67
95a -7.0683 103a -0.6283 1.02

44 singlet∆E (eV): 5.86Osc. strength : 1.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.1456 101a -1.0539 13.2
91a -8.1456 103a -0.6283 29.22
91a -8.1456 104a -0.3907 8.76
91a -8.1456 105a -0.1949 2.21
92a -8.1123 103a -0.6283 3.42
93a -7.3503 102a -0.8382 12.96
93a -7.3503 103a -0.6283 1.67
94a -7.3012 102a -0.8382 6.21
94a -7.3012 103a -0.6283 3.92
97a -6.6552 104a -0.3907 1.72

45 singlet∆E (eV): 5.88Osc. strength : 7.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.1456 103a -0.6283 2.91
95a -7.0683 106a -0.1526 7.02
98a -6.5854 106a -0.1526 3.69
98a -6.5854 107a 0.0924 12.64
98a -6.5854 108a 0.1140 7.1
98a -6.5854 109a 0.1625 1.56
99a -6.2544 107a 0.0924 8.91
99a -6.2544 108a 0.1140 6.99
99a -6.2544 109a 0.1625 4.44
99a -6.2544 111a 0.5882 3.01

46 singlet∆E (eV): 5.93Osc. strength : 6.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 101a -1.0539 2.14
90a -8.2882 102a -0.8382 1.52
91a -8.1456 103a -0.6283 4.93
94a -7.3012 103a -0.6283 37.62
95a -7.0683 104a -0.3907 1.04
96a -6.6791 105a -0.1949 1.69
97a -6.6552 105a -0.1949 3.15
98a -6.5854 106a -0.1526 1.18
98a -6.5854 107a 0.0924 6.93
98a -6.5854 108a 0.1140 9.5

47 singlet∆E (eV): 5.94Osc. strength : 2.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 101a -1.0539 1.32
90a -8.2882 102a -0.8382 1.06
91a -8.1456 103a -0.6283 1.93
94a -7.3012 103a -0.6283 19.23
96a -6.6791 105a -0.1949 11.37
97a -6.6552 104a -0.3907 1.93
97a -6.6552 105a -0.1949 46.12
98a -6.5854 107a 0.0924 1.1
98a -6.5854 108a 0.1140 2.6
100a -6.0088 111a 0.5882 4.29

48 singlet∆E (eV): 5.95Osc. strength : 2.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3012 103a -0.6283 12.52
96a -6.6791 105a -0.1949 4.85
97a -6.6552 104a -0.3907 1.19
97a -6.6552 105a -0.1949 23.09
98a -6.5854 106a -0.1526 1.23
98a -6.5854 107a 0.0924 4.26
98a -6.5854 108a 0.1140 5.41
99a -6.2544 108a 0.1140 1.22
99a -6.2544 109a 0.1625 1.07
99a -6.2544 111a 0.5882 1.05

49 singlet∆E (eV): 5.96Osc. strength : 6.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3012 106a -0.1526 1.03
95a -7.0683 104a -0.3907 1.54
95a -7.0683 107a 0.0924 1.11
98a -6.5854 107a 0.0924 7.66
98a -6.5854 108a 0.1140 34.97
98a -6.5854 109a 0.1625 5.63
98a -6.5854 110a 0.4164 1.23
99a -6.2544 107a 0.0924 2.18
99a -6.2544 110a 0.4164 4.23
100a -6.0088 111a 0.5882 24.26

50 singlet∆E (eV): 5.97Osc. strength : 4.34E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.6791 104a -0.3907 3.97
96a -6.6791 105a -0.1949 72.7
97a -6.6552 104a -0.3907 1.14
97a -6.6552 105a -0.1949 18.01

51 singlet∆E (eV): 6.00Osc. strength : 8.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 101a -1.0539 2.46
90a -8.2882 102a -0.8382 3.52
91a -8.1456 101a -1.0539 5.04
91a -8.1456 102a -0.8382 1.12
92a -8.1123 101a -1.0539 5.31
92a -8.1123 102a -0.8382 1.52
92a -8.1123 103a -0.6283 3.59
92a -8.1123 104a -0.3907 1.76
93a -7.3503 102a -0.8382 4.19
93a -7.3503 103a -0.6283 35.52

52 singlet∆E (eV): 6.02Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3503 103a -0.6283 3.93
94a -7.3012 104a -0.3907 1.12
95a -7.0683 104a -0.3907 14.17
95a -7.0683 107a 0.0924 1.01
98a -6.5854 107a 0.0924 3.2
98a -6.5854 108a 0.1140 6.13
98a -6.5854 110a 0.4164 5.1
99a -6.2544 110a 0.4164 20.47
100a -6.0088 111a 0.5882 4.01
100a -6.0088 112a 0.6490 13.03

53 singlet∆E (eV): 6.04Osc. strength : 6.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3503 102a -0.8382 1.46
93a -7.3503 103a -0.6283 26.89
94a -7.3012 103a -0.6283 3.9
95a -7.0683 104a -0.3907 37.07
95a -7.0683 105a -0.1949 1.21
98a -6.5854 103a -0.6283 1.67
98a -6.5854 107a 0.0924 2.59
98a -6.5854 110a 0.4164 1.21
99a -6.2544 110a 0.4164 1.02
100a -6.0088 111a 0.5882 1.82

54 singlet∆E (eV): 6.05Osc. strength : 1.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.1123 101a -1.0539 10.82
92a -8.1123 102a -0.8382 6.02
92a -8.1123 103a -0.6283 1.66
92a -8.1123 104a -0.3907 1.99
93a -7.3503 103a -0.6283 1.14
93a -7.3503 106a -0.1526 1.91
94a -7.3012 106a -0.1526 2.78
95a -7.0683 106a -0.1526 1.01
95a -7.0683 107a 0.0924 3.73
98a -6.5854 107a 0.0924 3.94

55 singlet∆E (eV): 6.06Osc. strength : 2.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.1456 101a -1.0539 9.03
92a -8.1123 101a -1.0539 22.62
92a -8.1123 102a -0.8382 22.44
92a -8.1123 103a -0.6283 6.72
92a -8.1123 104a -0.3907 4.93
95a -7.0683 104a -0.3907 5
98a -6.5854 107a 0.0924 1.91
99a -6.2544 112a 0.6490 1.16
100a -6.0088 113a 0.7318 6.86
100a -6.0088 114a 0.7707 1.62

56 singlet∆E (eV): 6.09Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 101a -1.0539 1.7
91a -8.1456 101a -1.0539 19.9
91a -8.1456 102a -0.8382 11.64
91a -8.1456 103a -0.6283 4.62
91a -8.1456 104a -0.3907 2.02
92a -8.1123 101a -1.0539 1.47
93a -7.3503 104a -0.3907 2.45
95a -7.0683 104a -0.3907 1.98
98a -6.5854 107a 0.0924 5.16
98a -6.5854 108a 0.1140 2.39

57 singlet∆E (eV): 6.10Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 101a -1.0539 1.4
91a -8.1456 101a -1.0539 17.61
91a -8.1456 102a -0.8382 11.19
91a -8.1456 103a -0.6283 5.05
91a -8.1456 104a -0.3907 1.84
92a -8.1123 101a -1.0539 2.16
93a -7.3503 103a -0.6283 2.16
95a -7.0683 106a -0.1526 3.34
98a -6.5854 107a 0.0924 2.04
98a -6.5854 108a 0.1140 3.06

58 singlet∆E (eV): 6.13Osc. strength : 1.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -6.5854 111a 0.5882 1.41
99a -6.2544 106a -0.1526 1.2
99a -6.2544 107a 0.0924 2.42
99a -6.2544 109a 0.1625 1.92
99a -6.2544 110a 0.4164 23.22
99a -6.2544 111a 0.5882 32.02
99a -6.2544 112a 0.6490 2.73
99a -6.2544 118a 1.1952 1.22
100a -6.0088 111a 0.5882 2.51
100a -6.0088 113a 0.7318 4

59 singlet∆E (eV): 6.14Osc. strength : 3.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3503 104a -0.3907 2.45
94a -7.3012 104a -0.3907 2.84
95a -7.0683 106a -0.1526 2.16
95a -7.0683 107a 0.0924 1.03
98a -6.5854 110a 0.4164 1.14
98a -6.5854 112a 0.6490 2.21
99a -6.2544 110a 0.4164 12.09
99a -6.2544 111a 0.5882 23.66
99a -6.2544 113a 0.7318 4.88
99a -6.2544 116a 0.9722 1.47

60 singlet∆E (eV): 6.17Osc. strength : 2.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 102a -0.8382 1.41
90a -8.2882 101a -1.0539 6.35
93a -7.3503 104a -0.3907 3.94
94a -7.3012 104a -0.3907 19.16
96a -6.6791 107a 0.0924 9.21
96a -6.6791 108a 0.1140 1.02
97a -6.6552 106a -0.1526 22.02
97a -6.6552 107a 0.0924 9.4
97a -6.6552 109a 0.1625 2.16
97a -6.6552 112a 0.6490 3.52

61 singlet∆E (eV): 6.17Osc. strength : 2.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3012 104a -0.3907 12.46
96a -6.6791 107a 0.0924 2.38
97a -6.6552 106a -0.1526 5.03
97a -6.6552 107a 0.0924 2.75
98a -6.5854 107a 0.0924 1.16
99a -6.2544 111a 0.5882 2.07
99a -6.2544 112a 0.6490 4.39
100a -6.0088 111a 0.5882 1.72
100a -6.0088 113a 0.7318 2.73
100a -6.0088 114a 0.7707 1.91

62 singlet∆E (eV): 6.17Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2882 101a -1.0539 1.14
91a -8.1456 101a -1.0539 1.27
94a -7.3012 104a -0.3907 6.59
95a -7.0683 106a -0.1526 4.82
97a -6.6552 108a 0.1140 1.39
98a -6.5854 109a 0.1625 2.74
98a -6.5854 113a 0.7318 1.4
98a -6.5854 115a 0.9265 4.59
99a -6.2544 111a 0.5882 2.02
99a -6.2544 113a 0.7318 1.58

63 singlet∆E (eV): 6.18Osc. strength : 3.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2882 101a -1.0539 2.14
93a -7.3503 104a -0.3907 5.47
94a -7.3012 104a -0.3907 23.06
94a -7.3012 105a -0.1949 1.18
96a -6.6791 107a 0.0924 3.57
96a -6.6791 108a 0.1140 3.7
97a -6.6552 106a -0.1526 8.23
97a -6.6552 107a 0.0924 3.26
97a -6.6552 108a 0.1140 1.71
97a -6.6552 112a 0.6490 2.34

64 singlet∆E (eV): 6.19Osc. strength : 1.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.6791 106a -0.1526 37.95
96a -6.6791 107a 0.0924 2.56
96a -6.6791 108a 0.1140 11.87
96a -6.6791 110a 0.4164 1.08
96a -6.6791 112a 0.6490 7.18
96a -6.6791 113a 0.7318 1.01
96a -6.6791 116a 0.9722 1.23
97a -6.6552 107a 0.0924 14.95
97a -6.6552 108a 0.1140 6.5
97a -6.6552 115a 0.9265 1.34

65 singlet∆E (eV): 6.21Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3012 106a -0.1526 3.23
95a -7.0683 106a -0.1526 6.47
95a -7.0683 107a 0.0924 2.74
98a -6.5854 107a 0.0924 11.67
98a -6.5854 109a 0.1625 3.7
99a -6.2544 111a 0.5882 2.33
99a -6.2544 112a 0.6490 2.18
99a -6.2544 113a 0.7318 1.44
99a -6.2544 114a 0.7707 1.22
100a -6.0088 111a 0.5882 1.71

66 singlet∆E (eV): 6.22Osc. strength : 4.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3503 104a -0.3907 3.12
94a -7.3012 104a -0.3907 1.68
94a -7.3012 106a -0.1526 2.31
95a -7.0683 106a -0.1526 1.02
98a -6.5854 109a 0.1625 12.75
98a -6.5854 111a 0.5882 1.72
98a -6.5854 115a 0.9265 1.6
99a -6.2544 113a 0.7318 1.3
99a -6.2544 115a 0.9265 2.01
100a -6.0088 111a 0.5882 2.06

67 singlet∆E (eV): 6.22Osc. strength : 7.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2882 101a -1.0539 4.45
93a -7.3503 104a -0.3907 45.48
93a -7.3503 105a -0.1949 5.59
93a -7.3503 106a -0.1526 1.16
94a -7.3012 104a -0.3907 7.21
94a -7.3012 105a -0.1949 1.61
94a -7.3012 106a -0.1526 1.59
95a -7.0683 105a -0.1949 13.61
95a -7.0683 107a 0.0924 1.06
100a -6.0088 113a 0.7318 1.03

68 singlet∆E (eV): 6.24Osc. strength : 3.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3012 107a 0.0924 1.59
95a -7.0683 106a -0.1526 34.65
96a -6.6791 107a 0.0924 2.7
96a -6.6791 108a 0.1140 1.79
98a -6.5854 107a 0.0924 3.83
98a -6.5854 108a 0.1140 2.79
98a -6.5854 109a 0.1625 11.41
99a -6.2544 109a 0.1625 1.2
99a -6.2544 112a 0.6490 2.64
99a -6.2544 113a 0.7318 9.92

69 singlet∆E (eV): 6.25Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3012 106a -0.1526 1.86
95a -7.0683 105a -0.1949 1.68
95a -7.0683 106a -0.1526 3.81
95a -7.0683 107a 0.0924 1.19
96a -6.6791 107a 0.0924 9.9
96a -6.6791 108a 0.1140 1.87
96a -6.6791 111a 0.5882 1.21
97a -6.6552 106a -0.1526 1.01
97a -6.6552 107a 0.0924 14.92
97a -6.6552 108a 0.1140 38.47

70 singlet∆E (eV): 6.25Osc. strength : 2.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3503 104a -0.3907 1.69
93a -7.3503 106a -0.1526 5.07
94a -7.3012 105a -0.1949 1.17
94a -7.3012 106a -0.1526 7.61
94a -7.3012 107a 0.0924 1.32
95a -7.0683 106a -0.1526 2.58
95a -7.0683 107a 0.0924 6.83
95a -7.0683 108a 0.1140 1.72
96a -6.6791 108a 0.1140 1.14
97a -6.6552 106a -0.1526 1.42

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.6791 107a 0.0924 20.55
96a -6.6791 108a 0.1140 42.09
96a -6.6791 110a 0.4164 2.28
97a -6.6552 108a 0.1140 7.52
97a -6.6552 111a 0.5882 1.33
97a -6.6552 112a 0.6490 2.8
98a -6.5854 109a 0.1625 7.97

72 singlet∆E (eV): 6.29Osc. strength : 5.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3503 104a -0.3907 2.79
93a -7.3503 105a -0.1949 4.53
94a -7.3012 104a -0.3907 1.02
94a -7.3012 105a -0.1949 7.59
95a -7.0683 104a -0.3907 2.91
95a -7.0683 105a -0.1949 66.22
99a -6.2544 110a 0.4164 1.75
100a -6.0088 114a 0.7707 1.73

73 singlet∆E (eV): 6.30Osc. strength : 2.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3503 106a -0.1526 1.05
97a -6.6552 108a 0.1140 1.32
98a -6.5854 108a 0.1140 1.67
98a -6.5854 109a 0.1625 16.73
99a -6.2544 107a 0.0924 1.37
99a -6.2544 111a 0.5882 5.6
99a -6.2544 112a 0.6490 7.48
99a -6.2544 113a 0.7318 43.39
99a -6.2544 115a 0.9265 3.56
100a -6.0088 116a 0.9722 2.21

74 singlet∆E (eV): 6.32Osc. strength : 1.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3012 106a -0.1526 3.72
95a -7.0683 107a 0.0924 2.58
98a -6.5854 109a 0.1625 1.19
99a -6.2544 111a 0.5882 2.84
99a -6.2544 112a 0.6490 40.04
99a -6.2544 113a 0.7318 14.64
99a -6.2544 114a 0.7707 3.02
99a -6.2544 116a 0.9722 13.75
99a -6.2544 120a 1.2984 2.41
100a -6.0088 115a 0.9265 1.17

75 singlet∆E (eV): 6.33Osc. strength : 1.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.6791 107a 0.0924 3.19
96a -6.6791 108a 0.1140 3.54
96a -6.6791 109a 0.1625 2.29
96a -6.6791 112a 0.6490 4.61
96a -6.6791 116a 0.9722 4.98
96a -6.6791 117a 1.0033 1.39
97a -6.6552 107a 0.0924 9.9
97a -6.6552 108a 0.1140 15.19
97a -6.6552 109a 0.1625 12.99
97a -6.6552 110a 0.4164 4.08

76 singlet∆E (eV): 6.35Osc. strength : 7.31E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.6791 106a -0.1526 1.61
96a -6.6791 107a 0.0924 3.46
96a -6.6791 108a 0.1140 7.54
96a -6.6791 110a 0.4164 2.39
96a -6.6791 111a 0.5882 1.09
96a -6.6791 112a 0.6490 6
96a -6.6791 113a 0.7318 5.17
96a -6.6791 115a 0.9265 28.57
96a -6.6791 116a 0.9722 5.82
96a -6.6791 120a 1.2984 1.86

77 singlet∆E (eV): 6.37Osc. strength : 3.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2882 101a -1.0539 3.82
93a -7.3503 106a -0.1526 3.55
96a -6.6791 107a 0.0924 2.34
96a -6.6791 109a 0.1625 6.95
96a -6.6791 110a 0.4164 1.45
96a -6.6791 111a 0.5882 2.93
96a -6.6791 114a 0.7707 1.14
96a -6.6791 116a 0.9722 1.55
97a -6.6552 109a 0.1625 22.45
97a -6.6552 110a 0.4164 2.28

78 singlet∆E (eV): 6.38Osc. strength : 1.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3503 106a -0.1526 10.03
93a -7.3503 109a 0.1625 1.59
94a -7.3012 106a -0.1526 2.67
94a -7.3012 109a 0.1625 2.44
95a -7.0683 106a -0.1526 1.02
95a -7.0683 109a 0.1625 2.92
96a -6.6791 109a 0.1625 2.73
96a -6.6791 114a 0.7707 1.4
96a -6.6791 115a 0.9265 1.47
96a -6.6791 116a 0.9722 2.39

79 singlet∆E (eV): 6.39Osc. strength : 2.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2882 101a -1.0539 2.98
93a -7.3503 105a -0.1949 3.06
93a -7.3503 106a -0.1526 1.06
96a -6.6791 108a 0.1140 2.15
96a -6.6791 109a 0.1625 29.53
96a -6.6791 110a 0.4164 6.87
96a -6.6791 111a 0.5882 3.76
96a -6.6791 115a 0.9265 1.12
97a -6.6552 107a 0.0924 1.45
97a -6.6552 111a 0.5882 1.33

80 singlet∆E (eV): 6.39Osc. strength : 4.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2882 101a -1.0539 9.45
93a -7.3503 104a -0.3907 1.62
93a -7.3503 106a -0.1526 14.97
93a -7.3503 107a 0.0924 1.15
93a -7.3503 109a 0.1625 4.34
94a -7.3012 104a -0.3907 2.62
94a -7.3012 105a -0.1949 1.01
94a -7.3012 106a -0.1526 15.56
94a -7.3012 109a 0.1625 4
95a -7.0683 109a 0.1625 5.58

81 singlet∆E (eV): 6.40Osc. strength : 2.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2882 101a -1.0539 6.3
93a -7.3503 104a -0.3907 2.54
93a -7.3503 105a -0.1949 3.75
93a -7.3503 106a -0.1526 1.48
94a -7.3012 104a -0.3907 1.86
94a -7.3012 105a -0.1949 7.77
94a -7.3012 106a -0.1526 4.18
94a -7.3012 109a 0.1625 1.07
95a -7.0683 108a 0.1140 3.04
95a -7.0683 110a 0.4164 1.24

82 singlet∆E (eV): 6.41Osc. strength : 3.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 102a -0.8382 1.79
90a -8.2882 101a -1.0539 27.46
91a -8.1456 102a -0.8382 1.04
92a -8.1123 102a -0.8382 1.98
93a -7.3503 104a -0.3907 5.58
93a -7.3503 105a -0.1949 1.96
94a -7.3012 104a -0.3907 2.26
94a -7.3012 106a -0.1526 1.77
95a -7.0683 107a 0.0924 1.16
95a -7.0683 108a 0.1140 2.07

83 singlet∆E (eV): 6.43Osc. strength : 3.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2882 101a -1.0539 1.89
93a -7.3503 105a -0.1949 31.63
94a -7.3012 105a -0.1949 36.93
96a -6.6791 109a 0.1625 1.46
98a -6.5854 105a -0.1949 2.33
98a -6.5854 111a 0.5882 1
99a -6.2544 112a 0.6490 1.54
99a -6.2544 114a 0.7707 10.72

84 singlet∆E (eV): 6.46Osc. strength : 7.61E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.6791 107a 0.0924 1.63
96a -6.6791 110a 0.4164 7.16
96a -6.6791 114a 0.7707 4.2
97a -6.6552 107a 0.0924 3.32
97a -6.6552 108a 0.1140 2.36
97a -6.6552 109a 0.1625 6.28
97a -6.6552 110a 0.4164 50.75
97a -6.6552 111a 0.5882 1.76
97a -6.6552 112a 0.6490 2.06
97a -6.6552 113a 0.7318 1.89

85 singlet∆E (eV): 6.49Osc. strength : 5.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3503 106a -0.1526 1.03
96a -6.6791 108a 0.1140 3.35
96a -6.6791 109a 0.1625 13.78
96a -6.6791 110a 0.4164 30.42
96a -6.6791 113a 0.7318 1.33
96a -6.6791 114a 0.7707 3.74
96a -6.6791 115a 0.9265 2.74
97a -6.6552 109a 0.1625 2.85
97a -6.6552 110a 0.4164 4.42
97a -6.6552 114a 0.7707 4.11

86 singlet∆E (eV): 6.51Osc. strength : 7.40E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2882 101a -1.0539 2.57
91a -8.1456 101a -1.0539 3.36
92a -8.1123 101a -1.0539 23.23
92a -8.1123 102a -0.8382 55.2
92a -8.1123 104a -0.3907 3.57
100a -6.0088 118a 1.1952 3.11

87 singlet∆E (eV): 6.52Osc. strength : 1.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2882 101a -1.0539 1.31
92a -8.1123 101a -1.0539 2.07
92a -8.1123 102a -0.8382 3.14
95a -7.0683 108a 0.1140 3.85
95a -7.0683 110a 0.4164 1.21
96a -6.6791 110a 0.4164 6.34
97a -6.6552 110a 0.4164 1.14
98a -6.5854 111a 0.5882 6.44
98a -6.5854 114a 0.7707 4.17
99a -6.2544 112a 0.6490 9.61

88 singlet∆E (eV): 6.53Osc. strength : 3.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 101a -1.0539 1.02
94a -7.3012 106a -0.1526 1.05
94a -7.3012 107a 0.0924 1.21
95a -7.0683 106a -0.1526 1.3
95a -7.0683 107a 0.0924 7.12
95a -7.0683 108a 0.1140 5.82
96a -6.6791 110a 0.4164 2.1
98a -6.5854 111a 0.5882 19.35
98a -6.5854 112a 0.6490 3.05
98a -6.5854 113a 0.7318 1.32

89 singlet∆E (eV): 6.55Osc. strength : 2.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2882 101a -1.0539 1.83
91a -8.1456 101a -1.0539 16.85
91a -8.1456 102a -0.8382 54.92
91a -8.1456 104a -0.3907 3.81
92a -8.1123 101a -1.0539 2.57
95a -7.0683 107a 0.0924 1.79
95a -7.0683 108a 0.1140 4.79
100a -6.0088 118a 1.1952 1.78
100a -6.0088 120a 1.2984 3.11

90 singlet∆E (eV): 6.55Osc. strength : 7.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2882 101a -1.0539 2.07
91a -8.1456 101a -1.0539 3.17
91a -8.1456 102a -0.8382 9
95a -7.0683 107a 0.0924 8.69
95a -7.0683 108a 0.1140 28.19
98a -6.5854 111a 0.5882 1.18
98a -6.5854 115a 0.9265 1.69
100a -6.0088 116a 0.9722 1.37
100a -6.0088 117a 1.0033 4.57
100a -6.0088 118a 1.1952 12.21

91 singlet∆E (eV): 6.58Osc. strength : 4.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3503 106a -0.1526 5.09
94a -7.3012 106a -0.1526 1.67
95a -7.0683 107a 0.0924 2.37
95a -7.0683 108a 0.1140 3.84
96a -6.6791 110a 0.4164 3.77
98a -6.5854 111a 0.5882 4.01
98a -6.5854 112a 0.6490 10.13
98a -6.5854 117a 1.0033 3.38
99a -6.2544 114a 0.7707 5.25
99a -6.2544 116a 0.9722 7.24

92 singlet∆E (eV): 6.59Osc. strength : 3.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2882 101a -1.0539 1.86
94a -7.3012 106a -0.1526 3.61
95a -7.0683 108a 0.1140 8.67
96a -6.6791 110a 0.4164 1.85
98a -6.5854 111a 0.5882 1.06
98a -6.5854 112a 0.6490 2.46
98a -6.5854 113a 0.7318 6.29
98a -6.5854 114a 0.7707 8.3
98a -6.5854 116a 0.9722 1.44
99a -6.2544 112a 0.6490 2.04

93 singlet∆E (eV): 6.63Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 101a -1.0539 1.09
90a -8.2882 102a -0.8382 1.55
93a -7.3503 106a -0.1526 3.69
93a -7.3503 108a 0.1140 1.09
94a -7.3012 106a -0.1526 9.15
94a -7.3012 107a 0.0924 4.13
94a -7.3012 108a 0.1140 1.9
95a -7.0683 107a 0.0924 10.77
95a -7.0683 108a 0.1140 9.99
96a -6.6791 109a 0.1625 2.45

94 singlet∆E (eV): 6.64Osc. strength : 7.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3503 106a -0.1526 3.05
94a -7.3012 106a -0.1526 10.92
95a -7.0683 107a 0.0924 13.58
95a -7.0683 108a 0.1140 5.91
95a -7.0683 115a 0.9265 1.06
96a -6.6791 109a 0.1625 1.09
96a -6.6791 111a 0.5882 4.93
97a -6.6552 111a 0.5882 2.26
98a -6.5854 112a 0.6490 1.11
99a -6.2544 112a 0.6490 2.53

95 singlet∆E (eV): 6.65Osc. strength : 3.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3503 106a -0.1526 2.74
95a -7.0683 107a 0.0924 1.15
95a -7.0683 109a 0.1625 2.28
96a -6.6791 109a 0.1625 5.54
96a -6.6791 111a 0.5882 19.41
96a -6.6791 119a 1.2403 1.16
97a -6.6552 109a 0.1625 1.79
97a -6.6552 111a 0.5882 10.06
98a -6.5854 112a 0.6490 3.13
99a -6.2544 115a 0.9265 3.39

96 singlet∆E (eV): 6.66Osc. strength : 8.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3503 106a -0.1526 1.27
93a -7.3503 107a 0.0924 2.97
93a -7.3503 108a 0.1140 2.15
94a -7.3012 108a 0.1140 11.75
95a -7.0683 106a -0.1526 1.5
95a -7.0683 107a 0.0924 2.48
95a -7.0683 109a 0.1625 3.37
95a -7.0683 112a 0.6490 1.61
98a -6.5854 111a 0.5882 9.92
98a -6.5854 112a 0.6490 13.74

97 singlet∆E (eV): 6.66Osc. strength : 1.30E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 101a -1.0539 3.08
90a -8.2882 102a -0.8382 2.81
93a -7.3503 106a -0.1526 4.6
94a -7.3012 107a 0.0924 2.18
94a -7.3012 108a 0.1140 3.11
95a -7.0683 108a 0.1140 1.76
95a -7.0683 109a 0.1625 3.43
96a -6.6791 111a 0.5882 6
97a -6.6552 111a 0.5882 2.77
98a -6.5854 111a 0.5882 2.59

98 singlet∆E (eV): 6.68Osc. strength : 3.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3012 107a 0.0924 3.89
94a -7.3012 108a 0.1140 3.08
95a -7.0683 112a 0.6490 1.03
98a -6.5854 112a 0.6490 4.95
98a -6.5854 113a 0.7318 5.97
98a -6.5854 117a 1.0033 2.52
99a -6.2544 113a 0.7318 2.79
99a -6.2544 115a 0.9265 35.16
99a -6.2544 117a 1.0033 1.8
99a -6.2544 118a 1.1952 2.63

99 singlet∆E (eV): 6.68Osc. strength : 1.42E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 101a -1.0539 1.4
90a -8.2882 102a -0.8382 1.44
93a -7.3503 106a -0.1526 7.16
93a -7.3503 107a 0.0924 8.92
93a -7.3503 108a 0.1140 6.58
93a -7.3503 109a 0.1625 2.85
94a -7.3012 106a -0.1526 1.14
94a -7.3012 108a 0.1140 1.23
94a -7.3012 109a 0.1625 3.52
95a -7.0683 109a 0.1625 10.88

100 singlet∆E (eV): 6.71Osc. strength : 1.29E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 101a -1.0539 2.28
90a -8.2882 102a -0.8382 2.47
90a -8.2882 103a -0.6283 1.53
93a -7.3503 106a -0.1526 9.21
93a -7.3503 109a 0.1625 4.67
94a -7.3012 106a -0.1526 1.36
94a -7.3012 108a 0.1140 32.19
94a -7.3012 109a 0.1625 4.5
95a -7.0683 108a 0.1140 1.32
95a -7.0683 109a 0.1625 12.51

101 singlet∆E (eV): 6.71Osc. strength : 9.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 101a -1.0539 3.72
90a -8.2882 102a -0.8382 3.45
94a -7.3012 107a 0.0924 4.71
94a -7.3012 108a 0.1140 7.57
95a -7.0683 107a 0.0924 4.6
96a -6.6791 112a 0.6490 1.22
96a -6.6791 113a 0.7318 2.35
97a -6.6552 109a 0.1625 2.84
97a -6.6552 112a 0.6490 3.87
97a -6.6552 113a 0.7318 9.51

102 singlet∆E (eV): 6.72Osc. strength : 2.59E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 101a -1.0539 2.58
90a -8.2882 102a -0.8382 7.96
90a -8.2882 103a -0.6283 6.37
93a -7.3503 107a 0.0924 4.55
93a -7.3503 108a 0.1140 5.45
93a -7.3503 109a 0.1625 2.08
94a -7.3012 109a 0.1625 1.09
95a -7.0683 107a 0.0924 1.14
95a -7.0683 108a 0.1140 1.87
96a -6.6791 112a 0.6490 1.28

103 singlet∆E (eV): 6.73Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3503 109a 0.1625 2.8
94a -7.3012 107a 0.0924 23.08
94a -7.3012 109a 0.1625 1.15
95a -7.0683 106a -0.1526 3.25
95a -7.0683 107a 0.0924 3.01
95a -7.0683 112a 0.6490 1.1
96a -6.6791 113a 0.7318 5.37
97a -6.6552 109a 0.1625 1.76
97a -6.6552 112a 0.6490 1.14
97a -6.6552 113a 0.7318 13.64

104 singlet∆E (eV): 6.75Osc. strength : 2.89E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 101a -1.0539 7.33
90a -8.2882 102a -0.8382 2.8
90a -8.2882 103a -0.6283 1.89
92a -8.1123 104a -0.3907 1.18
93a -7.3503 106a -0.1526 3.75
93a -7.3503 107a 0.0924 6.68
93a -7.3503 108a 0.1140 36.44
93a -7.3503 109a 0.1625 2.18
94a -7.3012 107a 0.0924 1.01
94a -7.3012 108a 0.1140 6.08

105 singlet∆E (eV): 6.76Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 101a -1.0539 1.48
92a -8.1123 104a -0.3907 1.18
96a -6.6791 110a 0.4164 3.09
96a -6.6791 111a 0.5882 2.04
96a -6.6791 112a 0.6490 3.95
96a -6.6791 113a 0.7318 4.37
96a -6.6791 117a 1.0033 1.02
97a -6.6552 107a 0.0924 1.28
97a -6.6552 108a 0.1140 1.13
97a -6.6552 110a 0.4164 7.72

106 singlet∆E (eV): 6.76Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 101a -1.0539 1.36
90a -8.2882 103a -0.6283 1.01
94a -7.3012 107a 0.0924 5.68
94a -7.3012 108a 0.1140 1.27
95a -7.0683 109a 0.1625 4.55
95a -7.0683 110a 0.4164 3.73
97a -6.6552 110a 0.4164 1.36
97a -6.6552 112a 0.6490 2.92
97a -6.6552 113a 0.7318 3.56
98a -6.5854 114a 0.7707 7.45

107 singlet∆E (eV): 6.77Osc. strength : 8.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 101a -1.0539 11.81
90a -8.2882 102a -0.8382 8.12
90a -8.2882 103a -0.6283 7.41
91a -8.1456 103a -0.6283 1.94
92a -8.1123 103a -0.6283 5.41
92a -8.1123 104a -0.3907 7.17
93a -7.3503 108a 0.1140 3.08
93a -7.3503 109a 0.1625 1.01
94a -7.3012 107a 0.0924 2.87
94a -7.3012 109a 0.1625 2.38

108 singlet∆E (eV): 6.77Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 101a -1.0539 6.12
90a -8.2882 102a -0.8382 4.74
90a -8.2882 103a -0.6283 4.41
91a -8.1456 103a -0.6283 1.12
92a -8.1123 103a -0.6283 4.25
92a -8.1123 104a -0.3907 5.55
94a -7.3012 107a 0.0924 6.15
95a -7.0683 107a 0.0924 1.15
95a -7.0683 109a 0.1625 3.76
97a -6.6552 113a 0.7318 1.82

109 singlet∆E (eV): 6.79Osc. strength : 4.12E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.1123 103a -0.6283 1.64
92a -8.1123 104a -0.3907 2.01
93a -7.3503 109a 0.1625 2.71
94a -7.3012 109a 0.1625 3.42
95a -7.0683 109a 0.1625 5.96
95a -7.0683 110a 0.4164 6.34
95a -7.0683 115a 0.9265 1.74
96a -6.6791 113a 0.7318 1.45
97a -6.6552 112a 0.6490 1.74
98a -6.5854 112a 0.6490 1.23

110 singlet∆E (eV): 6.80Osc. strength : 5.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 101a -1.0539 4.06
89a -8.4762 102a -0.8382 1.31
90a -8.2882 102a -0.8382 1.77
92a -8.1123 103a -0.6283 5.66
92a -8.1123 104a -0.3907 5.55
93a -7.3503 109a 0.1625 2.25
95a -7.0683 109a 0.1625 4.85
95a -7.0683 110a 0.4164 9.61
96a -6.6791 111a 0.5882 1.04
96a -6.6791 112a 0.6490 1.64

111 singlet∆E (eV): 6.80Osc. strength : 6.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 101a -1.0539 16.45
90a -8.2882 102a -0.8382 7.78
91a -8.1456 104a -0.3907 1.45
92a -8.1123 103a -0.6283 16.15
92a -8.1123 104a -0.3907 15.19
92a -8.1123 105a -0.1949 1.45
93a -7.3503 107a 0.0924 3.66
93a -7.3503 108a 0.1140 1.34
94a -7.3012 108a 0.1140 1.65
95a -7.0683 109a 0.1625 2.25

112 singlet∆E (eV): 6.80Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 101a -1.0539 2.97
90a -8.2882 102a -0.8382 1.16
90a -8.2882 103a -0.6283 1.25
92a -8.1123 103a -0.6283 3.05
92a -8.1123 104a -0.3907 2.72
93a -7.3503 107a 0.0924 24.44
93a -7.3503 108a 0.1140 6.65
93a -7.3503 109a 0.1625 12.7
93a -7.3503 111a 0.5882 1.93
94a -7.3012 106a -0.1526 1.15

113 singlet∆E (eV): 6.81Osc. strength : 1.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 101a -1.0539 1.92
90a -8.2882 102a -0.8382 4.8
93a -7.3503 107a 0.0924 13.13
93a -7.3503 108a 0.1140 5.24
94a -7.3012 107a 0.0924 2
94a -7.3012 108a 0.1140 1.21
95a -7.0683 106a -0.1526 1.12
95a -7.0683 109a 0.1625 1.69
95a -7.0683 110a 0.4164 2.28
96a -6.6791 107a 0.0924 1.36

114 singlet∆E (eV): 6.81Osc. strength : 8.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2882 102a -0.8382 2
92a -8.1123 103a -0.6283 1.24
92a -8.1123 104a -0.3907 1.71
94a -7.3012 108a 0.1140 2.15
96a -6.6791 107a 0.0924 1.75
96a -6.6791 110a 0.4164 4.82
96a -6.6791 112a 0.6490 2.23
96a -6.6791 113a 0.7318 2.29
96a -6.6791 114a 0.7707 21.71
96a -6.6791 116a 0.9722 2.48

115 singlet∆E (eV): 6.83Osc. strength : 3.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 101a -1.0539 1.21
90a -8.2882 103a -0.6283 1.61
93a -7.3503 107a 0.0924 4.77
93a -7.3503 108a 0.1140 1.39
93a -7.3503 109a 0.1625 1.39
94a -7.3012 107a 0.0924 2.57
95a -7.0683 109a 0.1625 1.9
95a -7.0683 110a 0.4164 3.7
96a -6.6791 110a 0.4164 9.01
96a -6.6791 112a 0.6490 18.02

116 singlet∆E (eV): 6.84Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 101a -1.0539 1.49
90a -8.2882 102a -0.8382 1.76
91a -8.1456 101a -1.0539 1.29
91a -8.1456 102a -0.8382 2.33
91a -8.1456 103a -0.6283 22.63
91a -8.1456 104a -0.3907 63
92a -8.1123 103a -0.6283 2.32
92a -8.1123 104a -0.3907 1.07

117 singlet∆E (eV): 6.85Osc. strength : 1.02E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2882 102a -0.8382 1.55
93a -7.3503 108a 0.1140 3.42
93a -7.3503 110a 0.4164 5.16
94a -7.3012 107a 0.0924 3.6
94a -7.3012 109a 0.1625 13.04
94a -7.3012 110a 0.4164 6.15
94a -7.3012 111a 0.5882 1.17
95a -7.0683 109a 0.1625 2.41
95a -7.0683 110a 0.4164 1.7
95a -7.0683 111a 0.5882 3.58

118 singlet∆E (eV): 6.85Osc. strength : 2.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.0683 110a 0.4164 2.14
95a -7.0683 114a 0.7707 2.07
96a -6.6791 112a 0.6490 1.12
98a -6.5854 112a 0.6490 1.53
98a -6.5854 113a 0.7318 5.94
98a -6.5854 115a 0.9265 1.77
98a -6.5854 116a 0.9722 22.34
98a -6.5854 117a 1.0033 5.86
99a -6.2544 115a 0.9265 2.32
99a -6.2544 116a 0.9722 1.06

119 singlet∆E (eV): 6.86Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3012 107a 0.0924 1.11
94a -7.3012 109a 0.1625 1.04
96a -6.6791 111a 0.5882 14.05
96a -6.6791 112a 0.6490 4.27
96a -6.6791 113a 0.7318 1.09
96a -6.6791 114a 0.7707 7.78
96a -6.6791 116a 0.9722 1.81
96a -6.6791 117a 1.0033 1.18
97a -6.6552 110a 0.4164 2.83
97a -6.6552 111a 0.5882 28.09

120 singlet∆E (eV): 6.88Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 102a -0.8382 2.61
90a -8.2882 103a -0.6283 2.38
93a -7.3503 109a 0.1625 4.89
94a -7.3012 110a 0.4164 1.65
95a -7.0683 110a 0.4164 5.74
95a -7.0683 113a 0.7318 1.53
95a -7.0683 114a 0.7707 1.25
95a -7.0683 116a 0.9722 2
96a -6.6791 111a 0.5882 2.12
96a -6.6791 115a 0.9265 1.93

121 singlet∆E (eV): 6.89Osc. strength : 9.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2882 102a -0.8382 1.18
93a -7.3503 109a 0.1625 2.04
94a -7.3012 109a 0.1625 1.13
95a -7.0683 109a 0.1625 3.07
95a -7.0683 110a 0.4164 10.84
96a -6.6791 110a 0.4164 1.28
96a -6.6791 111a 0.5882 2.51
96a -6.6791 114a 0.7707 1.87
96a -6.6791 117a 1.0033 1.33
96a -6.6791 118a 1.1952 1.14

122 singlet∆E (eV): 6.90Osc. strength : 9.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 102a -0.8382 3.78
90a -8.2882 102a -0.8382 3.57
90a -8.2882 103a -0.6283 6.8
93a -7.3503 109a 0.1625 3.24
94a -7.3012 109a 0.1625 1.63
95a -7.0683 109a 0.1625 4.44
95a -7.0683 110a 0.4164 12.21
96a -6.6791 111a 0.5882 1.25
96a -6.6791 112a 0.6490 2.71
96a -6.6791 114a 0.7707 8.35

123 singlet∆E (eV): 6.90Osc. strength : 2.53E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 101a -1.0539 1.81
90a -8.2882 102a -0.8382 13.15
90a -8.2882 103a -0.6283 43.38
91a -8.1456 104a -0.3907 1.12
94a -7.3012 109a 0.1625 1.67
95a -7.0683 109a 0.1625 2.18
95a -7.0683 110a 0.4164 3.6
96a -6.6791 111a 0.5882 1.22
97a -6.6552 111a 0.5882 1.43
97a -6.6552 114a 0.7707 2.66

124 singlet∆E (eV): 6.91Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 102a -0.8382 5
93a -7.3503 107a 0.0924 1.81
93a -7.3503 108a 0.1140 1.55
93a -7.3503 109a 0.1625 4.52
93a -7.3503 110a 0.4164 1.59
94a -7.3012 109a 0.1625 1.45
94a -7.3012 110a 0.4164 5.74
95a -7.0683 109a 0.1625 1.31
95a -7.0683 110a 0.4164 2.3
95a -7.0683 112a 0.6490 3.29

125 singlet∆E (eV): 6.92Osc. strength : 6.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 102a -0.8382 51.97
89a -8.4762 103a -0.6283 4.71
90a -8.2882 101a -1.0539 5.04
90a -8.2882 102a -0.8382 1.1
90a -8.2882 103a -0.6283 1.18
93a -7.3503 109a 0.1625 1.2
94a -7.3012 109a 0.1625 1.39
97a -6.6552 114a 0.7707 4.08
97a -6.6552 117a 1.0033 6.01
98a -6.5854 115a 0.9265 1.01

126 singlet∆E (eV): 6.95Osc. strength : 2.77E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 102a -0.8382 7.99
90a -8.2882 102a -0.8382 1.03
90a -8.2882 103a -0.6283 1.6
93a -7.3503 105a -0.1949 10.59
94a -7.3012 104a -0.3907 1.23
94a -7.3012 105a -0.1949 7.47
96a -6.6791 114a 0.7707 1.51
96a -6.6791 117a 1.0033 1.78
97a -6.6552 111a 0.5882 1.73
97a -6.6552 112a 0.6490 1.13

127 singlet∆E (eV): 6.95Osc. strength : 5.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3503 105a -0.1949 2.14
93a -7.3503 109a 0.1625 1.5
94a -7.3012 105a -0.1949 1.67
96a -6.6791 111a 0.5882 3.34
96a -6.6791 116a 0.9722 1.18
96a -6.6791 117a 1.0033 4.27
96a -6.6791 122a 1.6246 2.13
96a -6.6791 124a 1.8723 1.4
97a -6.6552 111a 0.5882 2.29
97a -6.6552 114a 0.7707 4.59

128 singlet∆E (eV): 6.96Osc. strength : 4.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.6791 112a 0.6490 2.27
96a -6.6791 114a 0.7707 1.28
96a -6.6791 116a 0.9722 15.49
96a -6.6791 117a 1.0033 44.09
97a -6.6552 111a 0.5882 4.05
97a -6.6552 114a 0.7707 1.53
97a -6.6552 116a 0.9722 1.14
97a -6.6552 117a 1.0033 1.9
97a -6.6552 119a 1.2403 1.67
97a -6.6552 121a 1.5718 1.99

129 singlet∆E (eV): 6.97Osc. strength : 3.00E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 103a -0.6283 4.92
90a -8.2882 105a -0.1949 1.16
91a -8.1456 105a -0.1949 1.42
93a -7.3503 104a -0.3907 1.15
93a -7.3503 105a -0.1949 5.75
93a -7.3503 110a 0.4164 1.04
94a -7.3012 105a -0.1949 4.28
94a -7.3012 110a 0.4164 1.58
96a -6.6791 114a 0.7707 2.16
96a -6.6791 116a 0.9722 1.34

130 singlet∆E (eV): 6.99Osc. strength : 8.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 102a -0.8382 2.73
93a -7.3503 105a -0.1949 3.46
93a -7.3503 107a 0.0924 1.6
93a -7.3503 109a 0.1625 7.33
93a -7.3503 110a 0.4164 3.62
94a -7.3012 105a -0.1949 2.93
94a -7.3012 109a 0.1625 13.37
94a -7.3012 110a 0.4164 6.88
94a -7.3012 111a 0.5882 1.01
95a -7.0683 110a 0.4164 1.69

131 singlet∆E (eV): 7.00Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 102a -0.8382 1.99
93a -7.3503 109a 0.1625 6.93
94a -7.3012 109a 0.1625 10.87
95a -7.0683 112a 0.6490 1.46
95a -7.0683 115a 0.9265 1.7
98a -6.5854 116a 0.9722 3.24
98a -6.5854 118a 1.1952 3.47
99a -6.2544 116a 0.9722 2.08
99a -6.2544 119a 1.2403 1.99
99a -6.2544 120a 1.2984 12.44

132 singlet∆E (eV): 7.02Osc. strength : 7.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.1456 105a -0.1949 2.38
96a -6.6791 112a 0.6490 5.36
96a -6.6791 113a 0.7318 49.78
96a -6.6791 114a 0.7707 4.58
96a -6.6791 115a 0.9265 2.91
96a -6.6791 118a 1.1952 1.17
97a -6.6552 112a 0.6490 1.58
97a -6.6552 113a 0.7318 17.87
97a -6.6552 114a 0.7707 1.36
100a -6.0088 122a 1.6246 1.48

133 singlet∆E (eV): 7.03Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 103a -0.6283 5.64
91a -8.1456 105a -0.1949 8.17
96a -6.6791 113a 0.7318 1.95
98a -6.5854 116a 0.9722 10.97
99a -6.2544 120a 1.2984 6.86
100a -6.0088 122a 1.6246 46.9

134 singlet∆E (eV): 7.03Osc. strength : 8.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 103a -0.6283 5.62
91a -8.1456 103a -0.6283 2.76
91a -8.1456 104a -0.3907 2
91a -8.1456 105a -0.1949 65.75
91a -8.1456 108a 0.1140 1.15
92a -8.1123 105a -0.1949 3.96
93a -7.3503 105a -0.1949 1.57
98a -6.5854 116a 0.9722 1.46
99a -6.2544 120a 1.2984 1.08
100a -6.0088 122a 1.6246 4.64

135 singlet∆E (eV): 7.06Osc. strength : 7.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 102a -0.8382 3.04
89a -8.4762 103a -0.6283 47.72
90a -8.2882 104a -0.3907 3.66
91a -8.1456 106a -0.1526 1.82
92a -8.1123 106a -0.1526 3.23
93a -7.3503 109a 0.1625 4.06
94a -7.3012 105a -0.1949 1.17
94a -7.3012 109a 0.1625 4.4
95a -7.0683 111a 0.5882 1.78
100a -6.0088 122a 1.6246 5.85

136 singlet∆E (eV): 7.08Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 103a -0.6283 3.63
93a -7.3503 111a 0.5882 5.97
94a -7.3012 107a 0.0924 2.35
94a -7.3012 109a 0.1625 3.79
94a -7.3012 110a 0.4164 1.06
94a -7.3012 117a 1.0033 1.02
95a -7.0683 109a 0.1625 1.49
95a -7.0683 111a 0.5882 34.62
95a -7.0683 112a 0.6490 7.21
95a -7.0683 113a 0.7318 2.63

137 singlet∆E (eV): 7.10Osc. strength : 8.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.1123 106a -0.1526 10.61
92a -8.1123 108a 0.1140 1.21
93a -7.3503 111a 0.5882 2.06
94a -7.3012 107a 0.0924 1.34
94a -7.3012 110a 0.4164 1.17
95a -7.0683 111a 0.5882 3.55
95a -7.0683 112a 0.6490 3.63
95a -7.0683 113a 0.7318 1.2
98a -6.5854 119a 1.2403 4.45
99a -6.2544 119a 1.2403 1.37

138 singlet∆E (eV): 7.12Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 103a -0.6283 8.95
90a -8.2882 104a -0.3907 10.32
92a -8.1123 106a -0.1526 43
92a -8.1123 108a 0.1140 3.87
92a -8.1123 109a 0.1625 1.91
92a -8.1123 110a 0.4164 2.23
92a -8.1123 114a 0.7707 1.14
98a -6.5854 118a 1.1952 1.01
99a -6.2544 121a 1.5718 11.11

139 singlet∆E (eV): 7.12Osc. strength : 5.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.1123 106a -0.1526 2.3
93a -7.3503 107a 0.0924 2.05
93a -7.3503 108a 0.1140 1.37
93a -7.3503 109a 0.1625 4.29
94a -7.3012 109a 0.1625 1.72
95a -7.0683 111a 0.5882 4.56
95a -7.0683 112a 0.6490 32.32
95a -7.0683 114a 0.7707 2.32
95a -7.0683 115a 0.9265 1.06
95a -7.0683 117a 1.0033 1.09

140 singlet∆E (eV): 7.13Osc. strength : 4.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3503 110a 0.4164 4.19
93a -7.3503 111a 0.5882 2.81
94a -7.3012 110a 0.4164 8.21
94a -7.3012 111a 0.5882 4.9
94a -7.3012 112a 0.6490 1.86
95a -7.0683 111a 0.5882 2.02
95a -7.0683 112a 0.6490 3.37
95a -7.0683 113a 0.7318 5.95
98a -6.5854 118a 1.1952 2.25
98a -6.5854 119a 1.2403 1.85

141 singlet∆E (eV): 7.14Osc. strength : 3.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 103a -0.6283 3.57
90a -8.2882 104a -0.3907 54.52
90a -8.2882 105a -0.1949 1.01
91a -8.1456 106a -0.1526 1.37
91a -8.1456 108a 0.1140 2.09
92a -8.1123 106a -0.1526 8.89
93a -7.3503 107a 0.0924 1.01
94a -7.3012 110a 0.4164 1.41
94a -7.3012 111a 0.5882 4.05
95a -7.0683 117a 1.0033 1.01

142 singlet∆E (eV): 7.15Osc. strength : 2.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 103a -0.6283 1.26
90a -8.2882 104a -0.3907 6.1
92a -8.1123 105a -0.1949 1.36
93a -7.3503 107a 0.0924 2.65
93a -7.3503 111a 0.5882 2.49
93a -7.3503 112a 0.6490 1.38
94a -7.3012 110a 0.4164 9.25
94a -7.3012 111a 0.5882 9.96
95a -7.0683 110a 0.4164 1.43
95a -7.0683 111a 0.5882 2.2

143 singlet∆E (eV): 7.16Osc. strength : 2.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2882 104a -0.3907 1.43
93a -7.3503 110a 0.4164 7.13
93a -7.3503 111a 0.5882 2.06
94a -7.3012 111a 0.5882 19.37
95a -7.0683 111a 0.5882 1.26
95a -7.0683 112a 0.6490 4.29
95a -7.0683 113a 0.7318 7.72
95a -7.0683 114a 0.7707 4.02
95a -7.0683 117a 1.0033 1.81
98a -6.5854 116a 0.9722 1.46

144 singlet∆E (eV): 7.18Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2882 104a -0.3907 1.84
92a -8.1123 104a -0.3907 1.51
92a -8.1123 105a -0.1949 9.73
93a -7.3503 110a 0.4164 2.12
94a -7.3012 110a 0.4164 8.15
94a -7.3012 111a 0.5882 1.11
95a -7.0683 113a 0.7318 1.29
95a -7.0683 114a 0.7707 1.3
98a -6.5854 116a 0.9722 2.57
98a -6.5854 118a 1.1952 1.31

145 singlet∆E (eV): 7.18Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.1456 105a -0.1949 3.02
92a -8.1123 104a -0.3907 7.96
92a -8.1123 105a -0.1949 60.5
92a -8.1123 106a -0.1526 1.09
93a -7.3503 110a 0.4164 3.1
98a -6.5854 116a 0.9722 1.08
98a -6.5854 118a 1.1952 1.36
98a -6.5854 119a 1.2403 1.12
99a -6.2544 122a 1.6246 6.08
100a -6.0088 123a 1.7758 4.42

146 singlet∆E (eV): 7.19Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2882 104a -0.3907 1.31
91a -8.1456 106a -0.1526 6.27
91a -8.1456 108a 0.1140 1.43
92a -8.1123 106a -0.1526 2.42
93a -7.3503 109a 0.1625 2.37
94a -7.3012 111a 0.5882 1.95
94a -7.3012 112a 0.6490 1.44
94a -7.3012 113a 0.7318 1.58
95a -7.0683 111a 0.5882 3.37
95a -7.0683 113a 0.7318 21.27

147 singlet∆E (eV): 7.20Osc. strength : 3.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2882 104a -0.3907 4.5
91a -8.1456 106a -0.1526 21.1
92a -8.1123 105a -0.1949 5.69
93a -7.3503 110a 0.4164 24.84
94a -7.3012 110a 0.4164 12.21
95a -7.0683 110a 0.4164 1.51
95a -7.0683 113a 0.7318 1.89
98a -6.5854 119a 1.2403 1.75

148 singlet∆E (eV): 7.21Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.1456 106a -0.1526 5.4
93a -7.3503 110a 0.4164 1.83
94a -7.3012 110a 0.4164 1.86
94a -7.3012 113a 0.7318 1.13
95a -7.0683 113a 0.7318 6.21
96a -6.6791 112a 0.6490 1
96a -6.6791 113a 0.7318 2.25
96a -6.6791 115a 0.9265 7.91
96a -6.6791 116a 0.9722 3.5
96a -6.6791 117a 1.0033 1.73

149 singlet∆E (eV): 7.22Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3012 115a 0.9265 1.23
95a -7.0683 113a 0.7318 6.47
96a -6.6791 111a 0.5882 1.12
96a -6.6791 118a 1.1952 6.23
96a -6.6791 120a 1.2984 1.16
98a -6.5854 115a 0.9265 1.84
98a -6.5854 117a 1.0033 2.13
98a -6.5854 118a 1.1952 1.29
99a -6.2544 121a 1.5718 1.38
99a -6.2544 122a 1.6246 1.43

150 singlet∆E (eV): 7.22Osc. strength : 2.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 104a -0.3907 2.63
91a -8.1456 105a -0.1949 1.31
91a -8.1456 106a -0.1526 23.25
91a -8.1456 108a 0.1140 2.76
93a -7.3503 110a 0.4164 5.23
93a -7.3503 111a 0.5882 3.32
94a -7.3012 110a 0.4164 4.36
94a -7.3012 111a 0.5882 7.27
94a -7.3012 112a 0.6490 2.39
95a -7.0683 111a 0.5882 3.4

151 singlet∆E (eV): 7.24Osc. strength : 2.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 104a -0.3907 8.06
91a -8.1456 106a -0.1526 1.04
93a -7.3503 115a 0.9265 1.46
94a -7.3012 115a 0.9265 1.65
95a -7.0683 114a 0.7707 1.43
95a -7.0683 115a 0.9265 1.33
95a -7.0683 116a 0.9722 2.27
95a -7.0683 117a 1.0033 13.17
95a -7.0683 118a 1.1952 1.46
96a -6.6791 111a 0.5882 2.32

152 singlet∆E (eV): 7.25Osc. strength : 6.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 104a -0.3907 6.25
90a -8.2882 104a -0.3907 1.7
90a -8.2882 106a -0.1526 1.79
91a -8.1456 106a -0.1526 7.04
94a -7.3012 110a 0.4164 2.76
94a -7.3012 111a 0.5882 3.17
95a -7.0683 111a 0.5882 2.16
95a -7.0683 112a 0.6490 1.06
95a -7.0683 114a 0.7707 4.3
95a -7.0683 115a 0.9265 3.28

153 singlet∆E (eV): 7.25Osc. strength : 4.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.1456 106a -0.1526 4.89
93a -7.3503 110a 0.4164 12.26
93a -7.3503 113a 0.7318 1.35
93a -7.3503 116a 0.9722 1.36
94a -7.3012 113a 0.7318 1.89
95a -7.0683 113a 0.7318 8.6
95a -7.0683 114a 0.7707 16.04
95a -7.0683 115a 0.9265 1.34
95a -7.0683 116a 0.9722 1.55
95a -7.0683 117a 1.0033 1.1

154 singlet∆E (eV): 7.26Osc. strength : 1.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.0683 114a 0.7707 1.1
96a -6.6791 111a 0.5882 1.56
96a -6.6791 114a 0.7707 7.45
96a -6.6791 115a 0.9265 12.49
96a -6.6791 116a 0.9722 23.07
96a -6.6791 117a 1.0033 7.95
96a -6.6791 118a 1.1952 3.98
96a -6.6791 119a 1.2403 5.68
97a -6.6552 114a 0.7707 2.12
97a -6.6552 115a 0.9265 6.08

155 singlet∆E (eV): 7.27Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 104a -0.3907 20.36
91a -8.1456 106a -0.1526 1.43
94a -7.3012 115a 0.9265 1.01
95a -7.0683 114a 0.7707 1.28
95a -7.0683 117a 1.0033 6.19
95a -7.0683 118a 1.1952 1.06
96a -6.6791 111a 0.5882 1.26
96a -6.6791 115a 0.9265 2.36
96a -6.6791 116a 0.9722 4.93
96a -6.6791 117a 1.0033 2.15

156 singlet∆E (eV): 7.28Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 104a -0.3907 8.51
93a -7.3503 112a 0.6490 2.82
93a -7.3503 114a 0.7707 2.94
94a -7.3012 110a 0.4164 1.06
94a -7.3012 111a 0.5882 1.05
94a -7.3012 114a 0.7707 1.16
95a -7.0683 114a 0.7707 3.76
95a -7.0683 115a 0.9265 4.43
95a -7.0683 116a 0.9722 16.3
97a -6.6552 115a 0.9265 1.02

157 singlet∆E (eV): 7.28Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 104a -0.3907 1.11
89a -8.4762 107a 0.0924 2.83
90a -8.2882 106a -0.1526 17.92
93a -7.3503 110a 0.4164 6.35
93a -7.3503 111a 0.5882 2.71
93a -7.3503 112a 0.6490 4.76
94a -7.3012 110a 0.4164 2.58
94a -7.3012 112a 0.6490 5.89
94a -7.3012 113a 0.7318 5.38
95a -7.0683 110a 0.4164 2.66

158 singlet∆E (eV): 7.30Osc. strength : 6.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 104a -0.3907 7.92
89a -8.4762 107a 0.0924 1.44
90a -8.2882 105a -0.1949 1.35
90a -8.2882 106a -0.1526 17.38
93a -7.3503 110a 0.4164 2.28
93a -7.3503 111a 0.5882 1.28
93a -7.3503 113a 0.7318 1.5
94a -7.3012 110a 0.4164 1.45
94a -7.3012 111a 0.5882 3.31
95a -7.0683 112a 0.6490 2.33

159 singlet∆E (eV): 7.30Osc. strength : 7.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 104a -0.3907 18.27
89a -8.4762 105a -0.1949 1.07
89a -8.4762 107a 0.0924 1.39
90a -8.2882 106a -0.1526 11.85
91a -8.1456 108a 0.1140 1.56
93a -7.3503 113a 0.7318 2.01
94a -7.3012 112a 0.6490 1.94
94a -7.3012 114a 0.7707 1.53
94a -7.3012 115a 0.9265 1.45
95a -7.0683 115a 0.9265 2.77

160 singlet∆E (eV): 7.30Osc. strength : 5.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 104a -0.3907 4.03
93a -7.3503 111a 0.5882 3.74
93a -7.3503 113a 0.7318 1.06
94a -7.3012 112a 0.6490 14.76
94a -7.3012 113a 0.7318 10.08
94a -7.3012 114a 0.7707 3.62
94a -7.3012 116a 0.9722 2.09
95a -7.0683 111a 0.5882 2.59
95a -7.0683 114a 0.7707 3.77
95a -7.0683 115a 0.9265 2.51

161 singlet∆E (eV): 7.32Osc. strength : 3.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 107a 0.0924 1.55
90a -8.2882 106a -0.1526 13.9
93a -7.3503 111a 0.5882 1.57
93a -7.3503 112a 0.6490 2.14
93a -7.3503 113a 0.7318 5.06
93a -7.3503 115a 0.9265 1.23
94a -7.3012 112a 0.6490 1.41
94a -7.3012 113a 0.7318 3.71
95a -7.0683 115a 0.9265 3.81
95a -7.0683 116a 0.9722 1.25

162 singlet∆E (eV): 7.34Osc. strength : 2.34E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2882 105a -0.1949 1.74
93a -7.3503 111a 0.5882 7.47
93a -7.3503 113a 0.7318 11.39
94a -7.3012 111a 0.5882 3.63
94a -7.3012 112a 0.6490 3.61
94a -7.3012 113a 0.7318 1.59
95a -7.0683 111a 0.5882 2.34
95a -7.0683 113a 0.7318 1.94
97a -6.6552 118a 1.1952 1.1
98a -6.5854 118a 1.1952 5.39

163 singlet∆E (eV): 7.34Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2882 106a -0.1526 3.49
93a -7.3503 112a 0.6490 12.97
93a -7.3503 113a 0.7318 8.91
94a -7.3012 112a 0.6490 1.73
94a -7.3012 114a 0.7707 5.37
94a -7.3012 115a 0.9265 1.02
94a -7.3012 116a 0.9722 1.66
95a -7.0683 114a 0.7707 1.32
95a -7.0683 119a 1.2403 2.78
96a -6.6791 114a 0.7707 1.09

164 singlet∆E (eV): 7.35Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3503 113a 0.7318 5.72
94a -7.3012 113a 0.7318 1.36
94a -7.3012 114a 0.7707 1.25
95a -7.0683 115a 0.9265 1.65
95a -7.0683 116a 0.9722 1
96a -6.6791 114a 0.7707 1.54
96a -6.6791 115a 0.9265 1.45
96a -6.6791 116a 0.9722 2.07
96a -6.6791 118a 1.1952 8.14
96a -6.6791 119a 1.2403 30.29

165 singlet∆E (eV): 7.36Osc. strength : 3.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2882 105a -0.1949 8.87
90a -8.2882 106a -0.1526 1.17
91a -8.1456 108a 0.1140 4.11
93a -7.3503 111a 0.5882 7.54
93a -7.3503 112a 0.6490 8.96
93a -7.3503 113a 0.7318 2.44
93a -7.3503 116a 0.9722 1.36
94a -7.3012 111a 0.5882 1.98
94a -7.3012 114a 0.7707 5.01
95a -7.0683 112a 0.6490 1.67

166 singlet∆E (eV): 7.36Osc. strength : 4.86E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2882 105a -0.1949 38.72
91a -8.1456 107a 0.0924 1.95
91a -8.1456 108a 0.1140 4.7
93a -7.3503 112a 0.6490 6.7
93a -7.3503 113a 0.7318 9.47
93a -7.3503 114a 0.7707 2.01
93a -7.3503 116a 0.9722 4.25
94a -7.3012 113a 0.7318 1.25
95a -7.0683 113a 0.7318 1.46
96a -6.6791 115a 0.9265 1.06

167 singlet∆E (eV): 7.37Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2882 105a -0.1949 12.23
90a -8.2882 106a -0.1526 3.3
93a -7.3503 111a 0.5882 3.87
93a -7.3503 113a 0.7318 1.16
93a -7.3503 117a 1.0033 1.49
94a -7.3012 111a 0.5882 2.99
94a -7.3012 112a 0.6490 16.63
94a -7.3012 113a 0.7318 1.31
94a -7.3012 115a 0.9265 3.12
94a -7.3012 116a 0.9722 4.47

168 singlet∆E (eV): 7.38Osc. strength : 5.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2882 105a -0.1949 1.16
93a -7.3503 112a 0.6490 6.09
93a -7.3503 113a 0.7318 2.54
93a -7.3503 114a 0.7707 2.1
93a -7.3503 116a 0.9722 2.59
96a -6.6791 113a 0.7318 1.25
96a -6.6791 115a 0.9265 4.23
96a -6.6791 116a 0.9722 4.73
96a -6.6791 118a 1.1952 7.65
96a -6.6791 120a 1.2984 21.13

169 singlet∆E (eV): 7.39Osc. strength : 2.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 106a -0.1526 1.76
90a -8.2882 105a -0.1949 13.87
91a -8.1456 107a 0.0924 1.57
91a -8.1456 108a 0.1140 1.55
93a -7.3503 111a 0.5882 7.73
93a -7.3503 112a 0.6490 3.5
93a -7.3503 113a 0.7318 2.93
93a -7.3503 114a 0.7707 2.86
93a -7.3503 116a 0.9722 1.91
94a -7.3012 112a 0.6490 2.95

170 singlet∆E (eV): 7.39Osc. strength : 1.33E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 104a -0.3907 1.34
91a -8.1456 108a 0.1140 2.32
93a -7.3503 111a 0.5882 2.3
93a -7.3503 112a 0.6490 6.43
93a -7.3503 113a 0.7318 1.14
94a -7.3012 112a 0.6490 2.09
94a -7.3012 117a 1.0033 1.41
95a -7.0683 111a 0.5882 1.38
96a -6.6791 118a 1.1952 1.14
96a -6.6791 120a 1.2984 1.36

171 singlet∆E (eV): 7.40Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 104a -0.3907 1.05
89a -8.4762 106a -0.1526 4.62
90a -8.2882 107a 0.0924 2
91a -8.1456 107a 0.0924 3.71
91a -8.1456 108a 0.1140 6.28
92a -8.1123 108a 0.1140 1.09
93a -7.3503 111a 0.5882 3.52
94a -7.3012 111a 0.5882 2.37
95a -7.0683 115a 0.9265 1.2
96a -6.6791 115a 0.9265 1.2

172 singlet∆E (eV): 7.40Osc. strength : 9.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 104a -0.3907 1.73
89a -8.4762 106a -0.1526 10.46
90a -8.2882 107a 0.0924 4.78
91a -8.1456 107a 0.0924 6.02
91a -8.1456 108a 0.1140 10.4
92a -8.1123 108a 0.1140 2.6
93a -7.3503 111a 0.5882 2.07
95a -7.0683 114a 0.7707 1.18
95a -7.0683 117a 1.0033 1.08
96a -6.6791 118a 1.1952 3.2

173 singlet∆E (eV): 7.42Osc. strength : 2.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 104a -0.3907 1.46
89a -8.4762 106a -0.1526 27.57
90a -8.2882 104a -0.3907 1.04
90a -8.2882 105a -0.1949 4.98
90a -8.2882 107a 0.0924 12.86
90a -8.2882 108a 0.1140 2.41
91a -8.1456 108a 0.1140 9.38
93a -7.3503 110a 0.4164 1.43
94a -7.3012 110a 0.4164 1.21
94a -7.3012 114a 0.7707 3.57

174 singlet∆E (eV): 7.43Osc. strength : 2.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 106a -0.1526 2
93a -7.3503 111a 0.5882 9.74
93a -7.3503 114a 0.7707 11.77
94a -7.3012 111a 0.5882 1.38
94a -7.3012 112a 0.6490 4.48
94a -7.3012 113a 0.7318 4.2
94a -7.3012 114a 0.7707 14.25
94a -7.3012 117a 1.0033 1.06
95a -7.0683 111a 0.5882 1.7
95a -7.0683 115a 0.9265 1.67

175 singlet∆E (eV): 7.43Osc. strength : 5.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2882 105a -0.1949 2.52
91a -8.1456 107a 0.0924 1.85
91a -8.1456 108a 0.1140 9.51
92a -8.1123 107a 0.0924 1.16
92a -8.1123 108a 0.1140 2.2
93a -7.3503 111a 0.5882 2.82
95a -7.0683 116a 0.9722 4.72
95a -7.0683 117a 1.0033 2.56
96a -6.6791 120a 1.2984 2.9
97a -6.6552 120a 1.2984 1.01

176 singlet∆E (eV): 7.44Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.1456 107a 0.0924 1.8
91a -8.1456 108a 0.1140 2.23
94a -7.3012 112a 0.6490 1.86
95a -7.0683 114a 0.7707 1.13
95a -7.0683 116a 0.9722 5.79
95a -7.0683 117a 1.0033 1.51
99a -6.2544 123a 1.7758 1.32
100a -6.0088 126a 2.0154 1.65
100a -6.0088 127a 2.1706 55.6
100a -6.0088 131a 2.3582 3.52

177 singlet∆E (eV): 7.47Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.6791 120a 1.2984 28.01
97a -6.6552 119a 1.2403 2.25
97a -6.6552 120a 1.2984 44.73
97a -6.6552 123a 1.7758 2.16
99a -6.2544 124a 1.8723 2.25
100a -6.0088 130a 2.3197 1.01

178 singlet∆E (eV): 7.48Osc. strength : 2.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.1456 108a 0.1140 1.77
94a -7.3012 112a 0.6490 1.41
94a -7.3012 114a 0.7707 1.38
96a -6.6791 120a 1.2984 1.36
97a -6.6552 120a 1.2984 1.01
99a -6.2544 121a 1.5718 2.13
99a -6.2544 124a 1.8723 36.56
99a -6.2544 125a 1.9860 4.72
99a -6.2544 126a 2.0154 26.5
100a -6.0088 126a 2.0154 2.22

179 singlet∆E (eV): 7.50Osc. strength : 9.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 104a -0.3907 1.54
89a -8.4762 105a -0.1949 5.36
92a -8.1123 107a 0.0924 10.31
92a -8.1123 108a 0.1140 9.29
92a -8.1123 109a 0.1625 1.24
93a -7.3503 112a 0.6490 3.12
93a -7.3503 113a 0.7318 1.88
93a -7.3503 114a 0.7707 4.8
94a -7.3012 112a 0.6490 3.36
94a -7.3012 113a 0.7318 1.36

180 singlet∆E (eV): 7.51Osc. strength : 7.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.3880 105a -0.1949 1.11
92a -8.1123 107a 0.0924 1.9
92a -8.1123 108a 0.1140 2.27
93a -7.3503 114a 0.7707 1.24
93a -7.3503 116a 0.9722 4.83
93a -7.3503 117a 1.0033 9.15
94a -7.3012 112a 0.6490 1.76
94a -7.3012 114a 0.7707 6.7
94a -7.3012 116a 0.9722 4.75
94a -7.3012 117a 1.0033 17.99

181 singlet∆E (eV): 7.52Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 105a -0.1949 1.76
92a -8.1123 107a 0.0924 9.4
92a -8.1123 108a 0.1140 16.28
92a -8.1123 109a 0.1625 1.08
93a -7.3503 112a 0.6490 3.25
93a -7.3503 113a 0.7318 1.89
93a -7.3503 114a 0.7707 5.48
94a -7.3012 113a 0.7318 4.47
94a -7.3012 114a 0.7707 7.02
97a -6.6552 120a 1.2984 2.19

182 singlet∆E (eV): 7.52Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.1456 108a 0.1140 1.33
92a -8.1123 107a 0.0924 6.31
92a -8.1123 108a 0.1140 7.25
93a -7.3503 112a 0.6490 4.71
93a -7.3503 113a 0.7318 1.12
93a -7.3503 114a 0.7707 8.41
94a -7.3012 112a 0.6490 2.83
94a -7.3012 114a 0.7707 5.05
94a -7.3012 116a 0.9722 2.35
94a -7.3012 117a 1.0033 1.56

183 singlet∆E (eV): 7.53Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.3880 104a -0.3907 6.63
88a -9.3880 105a -0.1949 13.37
89a -8.4762 104a -0.3907 2.72
89a -8.4762 105a -0.1949 46.95
90a -8.2882 108a 0.1140 1.66
93a -7.3503 113a 0.7318 2.55
93a -7.3503 114a 0.7707 2.32
94a -7.3012 112a 0.6490 1.66
94a -7.3012 113a 0.7318 3.05
97a -6.6552 122a 1.6246 1.78

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.1456 107a 0.0924 1.72
92a -8.1123 107a 0.0924 3.94
92a -8.1123 108a 0.1140 4.17
93a -7.3503 111a 0.5882 1.43
93a -7.3503 112a 0.6490 4.46
93a -7.3503 113a 0.7318 9.43
93a -7.3503 117a 1.0033 2.14
94a -7.3012 113a 0.7318 20.42
94a -7.3012 114a 0.7707 3.51
94a -7.3012 115a 0.9265 1.12

185 singlet∆E (eV): 7.54Osc. strength : 7.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.3880 104a -0.3907 3.06
88a -9.3880 105a -0.1949 6.2
89a -8.4762 105a -0.1949 2.4
92a -8.1123 108a 0.1140 2.28
93a -7.3503 113a 0.7318 2.29
93a -7.3503 117a 1.0033 1.67
94a -7.3012 111a 0.5882 1.59
94a -7.3012 113a 0.7318 8.36
94a -7.3012 115a 0.9265 1.01
94a -7.3012 116a 0.9722 1.76

186 singlet∆E (eV): 7.55Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.3880 104a -0.3907 14.79
88a -9.3880 105a -0.1949 27.94
89a -8.4762 104a -0.3907 1.09
89a -8.4762 105a -0.1949 17.38
90a -8.2882 108a 0.1140 1.42
98a -6.5854 121a 1.5718 1.82
99a -6.2544 122a 1.6246 1.13
99a -6.2544 124a 1.8723 1.7
99a -6.2544 125a 1.9860 4.53
99a -6.2544 126a 2.0154 1.23

187 singlet∆E (eV): 7.56Osc. strength : 2.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 105a -0.1949 1.04
91a -8.1456 107a 0.0924 2.32
97a -6.6552 122a 1.6246 1.43
98a -6.5854 120a 1.2984 1.32
98a -6.5854 121a 1.5718 6.02
98a -6.5854 122a 1.6246 2.95
98a -6.5854 123a 1.7758 1.89
99a -6.2544 122a 1.6246 2
99a -6.2544 123a 1.7758 1.91
99a -6.2544 124a 1.8723 3

188 singlet∆E (eV): 7.56Osc. strength : 6.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.3880 104a -0.3907 3.69
88a -9.3880 105a -0.1949 6.85
89a -8.4762 105a -0.1949 6.49
91a -8.1456 107a 0.0924 1.12
92a -8.1123 108a 0.1140 2.66
93a -7.3503 114a 0.7707 7.91
93a -7.3503 116a 0.9722 1.74
94a -7.3012 117a 1.0033 1.58
95a -7.0683 116a 0.9722 1.45
95a -7.0683 117a 1.0033 1.58

189 singlet∆E (eV): 7.58Osc. strength : 3.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.1123 106a -0.1526 3.72
92a -8.1123 107a 0.0924 44.42
92a -8.1123 108a 0.1140 27.79
92a -8.1123 110a 0.4164 1.83
92a -8.1123 112a 0.6490 1.8
98a -6.5854 121a 1.5718 1.48
99a -6.2544 125a 1.9860 1.04

190 singlet∆E (eV): 7.60Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.1456 107a 0.0924 8.6
91a -8.1456 108a 0.1140 1.64
93a -7.3503 114a 0.7707 2.87
94a -7.3012 113a 0.7318 3.66
94a -7.3012 117a 1.0033 1.18
95a -7.0683 116a 0.9722 2.53
95a -7.0683 117a 1.0033 1.11
95a -7.0683 118a 1.1952 1.51
96a -6.6791 117a 1.0033 1.06
96a -6.6791 121a 1.5718 3.48

191 singlet∆E (eV): 7.61Osc. strength : 4.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.1456 106a -0.1526 3.27
91a -8.1456 107a 0.0924 43.79
91a -8.1456 108a 0.1140 13.1
91a -8.1456 112a 0.6490 1.3
93a -7.3503 114a 0.7707 2.22
95a -7.0683 117a 1.0033 1.6
98a -6.5854 124a 1.8723 1.06
99a -6.2544 124a 1.8723 2.52
99a -6.2544 125a 1.9860 4.04
99a -6.2544 126a 2.0154 5.53

192 singlet∆E (eV): 7.61Osc. strength : 3.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2882 108a 0.1140 1.29
91a -8.1456 107a 0.0924 1.28
92a -8.1123 108a 0.1140 1.43
93a -7.3503 114a 0.7707 1.24
94a -7.3012 114a 0.7707 1.99
96a -6.6791 120a 1.2984 1.14
96a -6.6791 121a 1.5718 1.62
96a -6.6791 124a 1.8723 1.36
97a -6.6552 122a 1.6246 1.41
98a -6.5854 121a 1.5718 19.12

193 singlet∆E (eV): 7.62Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4136 101a -1.0539 1.48
91a -8.1456 107a 0.0924 4.46
93a -7.3503 114a 0.7707 1.49
95a -7.0683 117a 1.0033 1.18
95a -7.0683 119a 1.2403 1.27
96a -6.6791 121a 1.5718 1.41
98a -6.5854 121a 1.5718 13.74
98a -6.5854 122a 1.6246 22.92
99a -6.2544 125a 1.9860 10.65
100a -6.0088 129a 2.2523 2.06

194 singlet∆E (eV): 7.63Osc. strength : 4.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4762 105a -0.1949 2.86
90a -8.2882 107a 0.0924 2.44
90a -8.2882 108a 0.1140 10.61
93a -7.3503 114a 0.7707 2.9
94a -7.3012 113a 0.7318 1.51
94a -7.3012 115a 0.9265 5
94a -7.3012 117a 1.0033 3.34
95a -7.0683 112a 0.6490 1.05
95a -7.0683 115a 0.9265 3.09
95a -7.0683 116a 0.9722 1.77

195 singlet∆E (eV): 7.64Osc. strength : 1.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.3880 101a -1.0539 1.02
90a -8.2882 107a 0.0924 3.92
90a -8.2882 108a 0.1140 9.45
91a -8.1456 107a 0.0924 1.51
92a -8.1123 107a 0.0924 1.74
93a -7.3503 117a 1.0033 1.35
94a -7.3012 115a 0.9265 3.18
94a -7.3012 116a 0.9722 1.1
95a -7.0683 115a 0.9265 1.25
95a -7.0683 117a 1.0033 1.24

196 singlet∆E (eV): 7.64Osc. strength : 9.71E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4136 101a -1.0539 1.13
90a -8.2882 108a 0.1140 3.34
92a -8.1123 107a 0.0924 1.25
96a -6.6791 118a 1.1952 1.98
96a -6.6791 119a 1.2403 3.36
96a -6.6791 121a 1.5718 11.55
96a -6.6791 123a 1.7758 2.34
97a -6.6552 116a 0.9722 1.66
97a -6.6552 118a 1.1952 3.73
97a -6.6552 119a 1.2403 9.83

197 singlet∆E (eV): 7.65Osc. strength : 8.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.3880 101a -1.0539 8.97
90a -8.2882 107a 0.0924 3.06
90a -8.2882 108a 0.1140 9.15
93a -7.3503 114a 0.7707 1.33
94a -7.3012 115a 0.9265 1.71
95a -7.0683 118a 1.1952 3.52
96a -6.6791 121a 1.5718 4.07
96a -6.6791 122a 1.6246 2.07
98a -6.5854 121a 1.5718 2.54
98a -6.5854 122a 1.6246 15.91

198 singlet∆E (eV): 7.66Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4136 101a -1.0539 3.18
88a -9.3880 101a -1.0539 56.69
88a -9.3880 108a 0.1140 2.07
90a -8.2882 108a 0.1140 3.57
96a -6.6791 121a 1.5718 1.14
96a -6.6791 122a 1.6246 1.56
97a -6.6552 121a 1.5718 1.05
98a -6.5854 122a 1.6246 8.79
99a -6.2544 124a 1.8723 2.06
99a -6.2544 126a 2.0154 1.79

199 singlet∆E (eV): 7.67Osc. strength : 8.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4136 101a -1.0539 37.79
88a -9.3880 101a -1.0539 3.54
90a -8.2882 107a 0.0924 3.45
90a -8.2882 108a 0.1140 16.06
93a -7.3503 114a 0.7707 1.47
94a -7.3012 115a 0.9265 3.09
94a -7.3012 116a 0.9722 1.63
95a -7.0683 115a 0.9265 1.58
95a -7.0683 116a 0.9722 3.08
98a -6.5854 122a 1.6246 2.16

200 singlet∆E (eV): 7.67Osc. strength : 9.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4136 101a -1.0539 44.05
88a -9.3880 101a -1.0539 18.28
90a -8.2882 107a 0.0924 2.87
90a -8.2882 108a 0.1140 10.85
94a -7.3012 115a 0.9265 1.06
95a -7.0683 116a 0.9722 1.75
95a -7.0683 118a 1.1952 1.62
98a -6.5854 122a 1.6246 2.77
100a -6.0088 130a 2.3197 2.49

Final results

Total Energy -1929.39649644 Eh
Final Single Point Energy -1929.30289432
CPCM Dielectric -0.06231014 Eh
Nuclear Repulsion 2658.24104392 Eh

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