GENERAL INFO

Title: /Principal_dataset/3c 3c-f_dmso__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328852
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H13FN6O2S2
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 1.668591
S2 C20 1.668460
F3 C11 1.349382
N4 C23 1.328761
N4 H29 1.008279
N4 H30 1.025853
N5 C17 1.334173
N5 H31 1.020653
N5 H32 1.009014
O6 C26 1.236903
O7 C16 1.235534
C8 C12 1.522919
C8 C15 1.510769
C8 H35 1.094964
C8 C25 1.506772
C9 C10 1.388824
C9 H36 1.083687
C9 C11 1.377154
C10 C12 1.389465
C10 H37 1.083183
C11 C13 1.379995
C12 C14 1.392677
C13 C14 1.384818
C13 H38 1.083731
C14 H39 1.084218
C15 C16 1.416396
C15 C17 1.384667
C16 N18 1.396420
C17 N19 1.370483
N18 H34 1.011701
N18 C20 1.342789
N19 C20 1.351026
N19 H28 1.011911
N21 C23 1.372448
N21 C22 1.350590
N21 H27 1.012480
C22 N24 1.344036
C23 C25 1.384123
N24 C26 1.394721
N24 H33 1.011767
C25 C26 1.417358

Solvation input

CPCM Dielectric -0.06012237Eh

Parameters:
Epsilon 46.8260
Refrac 1.4170
Epsilon function type CPCM

Radii (Å):
S 2.4900
F 1.7300
N 1.8900
O 2.2940
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1953.39111800 Eh
Nuclear Repulsion 2658.10908490 Eh
Electronic Energy -4611.50020291 Eh
One Electron Energy -7963.51991535 Eh
Two Electron Energy 3352.01971244 Eh
Potential Energy -3899.54466929 Eh
Kinetic Energy 1946.15355128 Eh
Virial Ratio 2.00371891

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.69600 0.38868 -0.30732
y -2.91902 2.30019 -0.61883
z 0.96455 -0.85679 0.10775
μ [Debye] 1.77747

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root Spin Total energy (au) ∆E (eV) ∆E (cm-1) nm osc. strength Transition dipole moment
x y z Total
GS Singlet -71.786818 0.00 0 0.0000
1 singlet -71.634971 4.13 33326 300.065 2.85E-03 -1.67E-01 1.08E-02 3.68E-03 1.68E-01
2 singlet -71.634804 4.14 33363 299.734 7.14E-04 7.49E-02 -3.73E-02 -6.19E-03 8.39E-02
3 singlet -71.632666 4.19 33832 295.577 4.39E-01 -2.01 4.10E-01 2.31E-01 2.06
4 singlet -71.621568 4.50 36268 275.727 3.25E-02 1.74E-01 3.69E-01 3.59E-01 5.43E-01
5 singlet -71.618911 4.57 36851 271.363 5.18E-02 -1.10E-01 -4.14E-01 -5.28E-01 6.80E-01
6 singlet -71.610709 4.79 38651 258.725 5.32E-02 1.06E-01 -4.80E-01 4.59E-01 6.73E-01
7 singlet -71.609848 4.82 38840 257.466 2.26E-01 4.61E-01 9.10E-01 9.35E-01 1.38
8 singlet -71.606022 4.92 39680 252.018 1.96E-01 1.22 -1.40E-01 -3.19E-01 1.27
9 singlet -71.605848 4.92 39718 251.776 9.66E-02 1.22E-01 -8.09E-01 3.61E-01 8.95E-01
10 singlet -71.602585 5.01 40434 247.316 1.16E-01 9.45E-01 -2.26E-01 -3.82E-02 9.73E-01
11 singlet -71.600971 5.06 40789 245.169 1.23E-02 -3.00E-01 9.33E-02 -1.77E-02 3.15E-01
12 singlet -71.599380 5.10 41138 243.088 1.52E-02 -2.82E-01 2.05E-01 -1.11E-02 3.49E-01
13 singlet -71.598223 5.13 41392 241.596 2.10E-03 8.66E-02 3.78E-02 8.81E-02 1.29E-01
14 singlet -71.598076 5.14 41424 241.408 6.85E-03 -7.46E-02 2.71E-03 -2.21E-01 2.33E-01
15 singlet -71.597752 5.14 41495 240.994 1.45E-03 -2.53E-03 6.27E-02 8.71E-02 1.07E-01
16 singlet -71.595761 5.20 41932 238.483 1.00E-02 -2.68E-01 6.72E-02 4.77E-02 2.80E-01
17 singlet -71.593004 5.27 42537 235.091 2.35E-02 3.99E-01 -1.24E-01 8.67E-02 4.27E-01
18 singlet -71.592575 5.29 42631 234.571 4.97E-03 1.11E-01 -1.44E-01 -7.20E-02 1.95E-01
19 singlet -71.591976 5.30 42763 233.851 9.13E-02 8.09E-01 -2.16E-01 -3.27E-02 8.38E-01
20 singlet -71.591130 5.32 42949 232.839 2.86E-02 -4.48E-02 3.61E-01 2.93E-01 4.68E-01
21 singlet -71.590725 5.34 43037 232.358 2.53E-01 -1.30 4.73E-01 1.40E-01 1.39
22 singlet -71.590155 5.35 43162 231.685 4.20E-03 2.11E-02 1.35E-01 -1.15E-01 1.79E-01
23 singlet -71.587567 5.42 43731 228.675 3.68E-03 1.52E-01 -6.68E-02 1.36E-03 1.66E-01
24 singlet -71.585692 5.47 44142 226.544 1.02E-01 -2.70E-01 -4.69E-01 -6.86E-01 8.75E-01
25 singlet -71.585167 5.49 44257 225.954 1.87E-03 2.03E-02 9.60E-02 6.57E-02 1.18E-01
26 singlet -71.581308 5.59 45104 221.711 3.00E-03 -1.94E-02 -5.32E-02 -1.36E-01 1.47E-01
27 singlet -71.581009 5.60 45170 221.389 4.54E-03 2.06E-02 -9.35E-02 1.54E-01 1.81E-01
28 singlet -71.580875 5.60 45199 221.245 1.30E-01 -9.60E-02 -7.48E-01 6.19E-01 9.76E-01
29 singlet -71.579232 5.65 45560 219.494 4.04E-04 4.90E-02 6.68E-03 -2.17E-02 5.40E-02
30 singlet -71.578746 5.66 45666 218.981 2.13E-02 -3.93E-03 3.62E-01 1.51E-01 3.92E-01
31 singlet -71.578448 5.67 45732 218.669 3.62E-03 -1.22E-01 9.68E-02 4.04E-02 1.61E-01
32 singlet -71.578135 5.68 45801 218.340 1.05E-02 -2.12E-01 1.24E-01 -1.23E-01 2.75E-01
33 singlet -71.576643 5.72 46128 216.791 1.22E-02 -2.71E-01 -5.67E-02 1.01E-01 2.95E-01
34 singlet -71.576492 5.72 46161 216.634 6.80E-03 -1.48E-01 3.94E-02 1.57E-01 2.20E-01
35 singlet -71.575650 5.75 46346 215.771 3.57E-03 -3.31E-02 1.52E-01 3.28E-02 1.59E-01
36 singlet -71.575069 5.76 46473 215.179 1.72E-02 1.23E-01 1.74E-01 2.76E-01 3.49E-01
37 singlet -71.574710 5.77 46552 214.815 3.12E-02 -4.45E-01 1.43E-01 4.59E-02 4.70E-01
38 singlet -71.573087 5.82 46909 213.183 2.03E-02 3.04E-01 -2.02E-01 9.51E-02 3.77E-01
39 singlet -71.572580 5.83 47020 212.679 1.34E-03 -5.48E-02 -7.92E-02 -1.20E-02 9.71E-02
40 singlet -71.572395 5.83 47060 212.495 2.04E-03 1.09E-01 3.99E-02 2.74E-02 1.19E-01
41 singlet -71.571761 5.85 47199 211.869 1.55E-03 -9.29E-02 2.98E-02 -3.67E-02 1.04E-01
42 singlet -71.570590 5.88 47456 210.722 8.70E-03 1.02E-01 1.67E-01 -1.47E-01 2.45E-01
43 singlet -71.568132 5.95 47996 208.353 1.14E-01 -3.83E-01 -6.40E-01 4.80E-01 8.87E-01
44 singlet -71.567697 5.96 48091 207.939 4.58E-03 -6.66E-02 -1.55E-01 5.10E-02 1.77E-01
45 singlet -71.567013 5.98 48241 207.293 7.81E-03 6.31E-02 1.78E-01 -1.32E-01 2.30E-01
46 singlet -71.566646 5.99 48322 206.947 5.13E-02 6.11E-02 5.24E-01 -2.66E-01 5.91E-01
47 singlet -71.566268 6.00 48405 206.592 1.15E-03 -3.50E-02 -5.02E-02 -6.42E-02 8.87E-02
48 singlet -71.565659 6.02 48539 206.023 1.26E-02 1.67E-02 -2.40E-01 1.66E-01 2.93E-01
49 singlet -71.564676 6.04 48754 205.112 1.78E-02 -7.43E-02 1.26E-01 3.14E-01 3.47E-01
50 singlet -71.564069 6.06 48888 204.552 3.20E-03 9.66E-03 -1.04E-01 -1.02E-01 1.47E-01
51 singlet -71.563655 6.07 48978 204.174 8.32E-03 -9.88E-02 8.21E-03 -2.14E-01 2.36E-01
52 singlet -71.563424 6.08 49029 203.962 5.76E-03 -8.75E-02 1.18E-01 -1.30E-01 1.96E-01
53 singlet -71.562438 6.11 49246 203.066 1.47E-02 -1.24E-02 -1.26E-01 -2.87E-01 3.14E-01
54 singlet -71.561967 6.12 49349 202.641 2.20E-02 1.08E-01 2.38E-01 -2.80E-01 3.83E-01
55 singlet -71.561559 6.13 49439 202.273 9.13E-03 1.87E-01 1.43E-01 7.30E-02 2.46E-01
56 singlet -71.561148 6.14 49529 201.905 1.07E-02 2.59E-02 1.61E-01 -2.11E-01 2.67E-01
57 singlet -71.560772 6.15 49611 201.569 6.30E-03 -1.76E-01 -1.53E-02 -1.02E-01 2.04E-01
58 singlet -71.560209 6.17 49735 201.069 3.17E-03 6.38E-03 1.44E-01 1.14E-02 1.45E-01
59 singlet -71.559438 6.19 49904 200.387 1.24E-02 -2.73E-02 -8.77E-02 -2.71E-01 2.86E-01
60 singlet -71.559144 6.20 49969 200.128 3.42E-02 2.04E-02 -4.50E-01 -1.48E-01 4.75E-01
61 singlet -71.558946 6.20 50012 199.954 2.33E-02 3.85E-01 6.86E-02 -2.41E-02 3.92E-01
62 singlet -71.558744 6.21 50056 199.776 1.05E-02 -2.13E-02 2.25E-01 -1.34E-01 2.63E-01
63 singlet -71.558422 6.21 50127 199.495 8.73E-03 -7.04E-02 4.61E-03 2.28E-01 2.39E-01
64 singlet -71.557620 6.24 50303 198.797 4.48E-03 6.08E-02 4.03E-02 1.54E-01 1.71E-01
65 singlet -71.556953 6.25 50449 198.221 2.71E-02 2.17E-02 3.03E-01 2.90E-01 4.20E-01
66 singlet -71.556646 6.26 50517 197.956 1.93E-03 -5.96E-02 1.77E-02 -9.34E-02 1.12E-01
67 singlet -71.556018 6.28 50655 197.417 8.99E-03 1.52E-01 -8.82E-03 -1.87E-01 2.41E-01
68 singlet -71.555107 6.31 50855 196.641 3.59E-03 -1.46E-01 6.02E-03 4.31E-02 1.52E-01
69 singlet -71.554518 6.32 50984 196.143 1.63E-03 6.55E-02 2.86E-02 7.36E-02 1.02E-01
70 singlet -71.553902 6.34 51119 195.623 6.14E-03 -1.21E-01 -3.78E-02 1.52E-01 1.98E-01
71 singlet -71.553647 6.34 51175 195.410 3.10E-03 6.71E-02 1.24E-01 -1.94E-03 1.41E-01
72 singlet -71.553026 6.36 51311 194.891 1.74E-02 1.99E-01 2.30E-01 1.37E-01 3.34E-01
73 singlet -71.552516 6.38 51423 194.467 1.09E-03 -3.42E-02 7.60E-02 -7.08E-03 8.37E-02
74 singlet -71.551997 6.39 51537 194.036 4.11E-03 1.17E-01 -1.05E-01 -3.85E-02 1.62E-01
75 singlet -71.551603 6.40 51624 193.712 1.20E-04 -2.04E-02 1.89E-03 -1.85E-02 2.77E-02
76 singlet -71.551391 6.41 51670 193.537 4.83E-03 7.46E-02 -1.43E-01 6.90E-02 1.75E-01
77 singlet -71.550711 6.42 51819 192.980 1.79E-03 -6.64E-02 6.38E-03 -8.34E-02 1.06E-01
78 singlet -71.549934 6.45 51990 192.347 4.64E-03 4.04E-02 2.36E-02 1.64E-01 1.71E-01
79 singlet -71.548404 6.49 52326 191.112 2.84E-03 1.32E-01 -1.45E-02 -8.08E-03 1.33E-01
80 singlet -71.548236 6.49 52363 190.978 8.52E-04 -6.47E-02 -2.61E-02 2.19E-02 7.32E-02
81 singlet -71.547835 6.50 52451 190.657 8.92E-04 -7.06E-03 5.60E-02 4.90E-02 7.48E-02
82 singlet -71.547251 6.52 52579 190.193 2.08E-03 -2.17E-02 1.12E-01 -3.85E-03 1.14E-01
83 singlet -71.546687 6.53 52703 189.746 1.20E-02 -1.80E-02 -2.70E-01 4.37E-02 2.74E-01
84 singlet -71.545836 6.56 52889 189.076 1.96E-02 3.26E-01 1.23E-01 8.17E-03 3.49E-01
85 singlet -71.544904 6.58 53094 188.347 4.14E-02 -3.13E-01 -3.35E-01 2.14E-01 5.07E-01
86 singlet -71.544656 6.59 53148 188.155 8.64E-03 -1.52E-02 1.43E-01 1.80E-01 2.31E-01
87 singlet -71.544617 6.59 53157 188.124 1.33E-02 -1.09E-01 -2.54E-02 -2.64E-01 2.87E-01
88 singlet -71.543730 6.61 53351 187.438 7.21E-02 -2.24E-01 5.92E-01 -2.08E-01 6.67E-01
89 singlet -71.542355 6.65 53653 186.384 9.74E-03 -5.56E-02 1.49E-01 1.85E-01 2.44E-01
90 singlet -71.542299 6.65 53666 186.341 1.40E-02 1.61E-01 -2.22E-01 1.01E-01 2.93E-01
91 singlet -71.541415 6.68 53860 185.670 2.20E-02 8.50E-02 3.30E-01 -1.34E-01 3.67E-01
92 singlet -71.540392 6.71 54084 184.899 6.15E-01 -4.07E-01 1.56 -1.06 1.93
93 singlet -71.539842 6.72 54205 184.487 1.32E-02 2.31E-01 -9.97E-02 1.28E-01 2.83E-01
94 singlet -71.539275 6.74 54329 184.065 1.01E-01 -4.67E-01 -5.98E-01 2.01E-01 7.85E-01
95 singlet -71.538901 6.75 54411 183.787 2.71E-02 3.33E-01 9.72E-02 -2.09E-01 4.05E-01
96 singlet -71.538447 6.76 54511 183.451 4.81E-02 4.50E-01 -2.92E-01 4.42E-02 5.39E-01
97 singlet -71.538237 6.76 54557 183.296 4.63E-02 -2.22E-01 -3.31E-01 3.46E-01 5.28E-01
98 singlet -71.538005 6.77 54608 183.125 9.72E-02 7.25E-01 -1.16E-01 -2.16E-01 7.65E-01
99 singlet -71.537861 6.77 54640 183.019 5.21E-02 5.22E-01 1.51E-01 -1.34E-01 5.60E-01
100 singlet -71.537426 6.79 54735 182.700 2.98E-02 3.26E-01 -2.59E-01 7.31E-02 4.23E-01
101 singlet -71.537215 6.79 54781 182.545 1.25E-02 -1.21E-01 2.39E-01 -5.93E-02 2.74E-01
102 singlet -71.537073 6.80 54813 182.442 3.16E-02 -3.37E-01 2.56E-01 -1.00E-01 4.35E-01
103 singlet -71.536803 6.80 54872 182.245 1.25E-02 -6.55E-03 -2.18E-01 1.65E-01 2.74E-01
104 singlet -71.536553 6.81 54927 182.063 1.26E-01 1.01E-01 7.15E-01 -4.86E-01 8.71E-01
105 singlet -71.536416 6.81 54957 181.963 1.45E-02 2.44E-01 9.62E-03 -1.65E-01 2.95E-01
106 singlet -71.536239 6.82 54996 181.835 4.92E-02 4.87E-02 -4.58E-01 2.86E-01 5.42E-01
107 singlet -71.535258 6.85 55211 181.126 2.00E-02 -5.96E-02 6.99E-04 -3.41E-01 3.46E-01
108 singlet -71.535059 6.85 55255 180.982 2.26E-02 3.49E-01 9.35E-02 -6.44E-02 3.67E-01
109 singlet -71.534082 6.88 55469 180.283 1.18E-01 -3.17E-01 -6.49E-01 4.27E-01 8.39E-01
110 singlet -71.533822 6.88 55526 180.097 1.19E-01 -8.09E-01 1.91E-01 1.18E-01 8.40E-01
111 singlet -71.533693 6.89 55554 180.005 3.95E-02 6.87E-02 -8.50E-02 -4.71E-01 4.84E-01
112 singlet -71.533177 6.90 55668 179.639 2.29E-01 5.95E-01 7.82E-01 -6.25E-01 1.16
113 singlet -71.533064 6.90 55692 179.559 1.00E-01 2.60E-01 7.25E-01 4.95E-03 7.70E-01
114 singlet -71.532357 6.92 55848 179.060 1.23E-02 -2.57E-01 7.53E-02 -2.67E-02 2.69E-01
115 singlet -71.532115 6.93 55901 178.890 5.01E-02 -1.59E-01 -4.62E-01 -2.35E-01 5.43E-01
116 singlet -71.531317 6.95 56076 178.332 1.60E-01 1.25E-01 9.16E-01 2.94E-01 9.70E-01
117 singlet -71.531178 6.96 56106 178.234 3.13E-03 -2.13E-02 1.19E-01 -5.97E-02 1.35E-01
118 singlet -71.530858 6.96 56177 178.012 1.77E-01 -1.48E-01 -7.21E-01 -7.07E-01 1.02
119 singlet -71.530780 6.97 56194 177.958 5.93E-02 -3.56E-02 -4.09E-01 -4.22E-01 5.89E-01
120 singlet -71.530042 6.99 56356 177.446 1.04E-01 -6.63E-01 -4.10E-01 5.14E-02 7.81E-01
121 singlet -71.529835 6.99 56401 177.303 1.13E-02 7.11E-02 4.41E-02 2.43E-01 2.57E-01
122 singlet -71.529484 7.00 56478 177.061 2.55E-02 -1.35E-01 2.61E-01 2.50E-01 3.86E-01
123 singlet -71.529304 7.01 56518 176.937 3.25E-02 -1.39E-01 -1.99E-01 -3.60E-01 4.35E-01
124 singlet -71.528859 7.02 56615 176.633 5.59E-02 -1.05E-01 -3.14E-01 -4.63E-01 5.70E-01
125 singlet -71.528267 7.04 56745 176.228 7.75E-02 2.08E-01 4.63E-01 4.37E-01 6.70E-01
126 singlet -71.527541 7.06 56905 175.735 5.13E-03 1.22E-01 -1.19E-01 2.24E-02 1.72E-01
127 singlet -71.527046 7.07 57013 175.400 9.82E-03 2.17E-01 -2.22E-02 -9.38E-02 2.38E-01
128 singlet -71.526798 7.08 57068 175.232 3.75E-02 -1.54E-01 4.38E-01 2.38E-02 4.65E-01
129 singlet -71.526409 7.09 57153 174.971 2.38E-02 -1.55E-01 -2.77E-01 1.90E-01 3.70E-01
130 singlet -71.525900 7.10 57265 174.629 3.45E-02 4.35E-01 1.44E-02 -9.37E-02 4.45E-01
131 singlet -71.525407 7.11 57373 174.300 2.53E-02 1.03E-01 -1.63E-01 -3.28E-01 3.81E-01
132 singlet -71.525239 7.12 57410 174.188 1.14E-02 6.40E-02 -2.45E-01 -3.46E-02 2.56E-01
133 singlet -71.524749 7.13 57517 173.862 3.30E-02 -2.09E-01 3.40E-01 -1.72E-01 4.35E-01
134 singlet -71.524352 7.14 57605 173.599 9.57E-03 1.56E-01 -9.87E-03 1.73E-01 2.33E-01
135 singlet -71.523853 7.16 57714 173.270 7.48E-03 1.49E-01 -1.17E-02 1.41E-01 2.06E-01
136 singlet -71.522328 7.20 58049 172.271 1.86E-03 -3.81E-02 8.14E-02 4.97E-02 1.02E-01
137 singlet -71.521911 7.21 58140 172.000 5.80E-03 1.56E-01 -8.81E-02 -2.37E-02 1.81E-01
138 singlet -71.521597 7.22 58209 171.796 9.35E-03 1.76E-01 -6.70E-02 1.30E-01 2.30E-01
139 singlet -71.521434 7.22 58245 171.691 3.25E-03 -4.77E-02 -1.24E-01 2.32E-02 1.35E-01
140 singlet -71.521125 7.23 58313 171.491 6.01E-02 1.35E-01 -5.23E-01 -2.17E-01 5.82E-01
141 singlet -71.520895 7.24 58363 171.342 2.29E-02 1.05E-01 -3.08E-01 -1.53E-01 3.60E-01
142 singlet -71.520514 7.25 58447 171.097 1.98E-02 3.10E-01 -8.27E-02 -9.27E-02 3.34E-01
143 singlet -71.520294 7.25 58495 170.956 1.03E-02 -1.48E-01 -1.80E-01 5.90E-02 2.41E-01
144 singlet -71.519832 7.26 58596 170.661 1.62E-03 -9.19E-02 -2.18E-02 1.40E-02 9.56E-02
145 singlet -71.519577 7.27 58653 170.497 1.53E-02 2.42E-01 -1.19E-01 1.14E-01 2.93E-01
146 singlet -71.519375 7.28 58697 170.369 1.56E-02 9.76E-02 2.65E-01 9.03E-02 2.96E-01
147 singlet -71.519118 7.28 58753 170.205 1.70E-02 -1.63E-01 -2.49E-01 7.93E-02 3.08E-01
148 singlet -71.518738 7.29 58837 169.964 2.04E-02 -2.88E-01 -1.54E-01 8.58E-02 3.38E-01
149 singlet -71.518535 7.30 58881 169.835 4.77E-03 -1.33E-01 2.68E-02 9.06E-02 1.63E-01
150 singlet -71.518255 7.31 58943 169.658 2.13E-03 5.75E-02 4.54E-02 -8.10E-02 1.09E-01
151 singlet -71.518146 7.31 58967 169.589 1.73E-02 -3.09E-01 -1.22E-02 3.46E-02 3.11E-01
152 singlet -71.518012 7.31 58996 169.505 4.54E-03 -1.03E-01 5.41E-02 1.07E-01 1.59E-01
153 singlet -71.517334 7.33 59145 169.078 1.54E-01 -2.77E-01 -8.68E-01 1.60E-01 9.26E-01
154 singlet -71.516998 7.34 59219 168.868 6.38E-03 1.32E-01 1.19E-01 6.01E-02 1.88E-01
155 singlet -71.516550 7.35 59317 168.588 1.40E-02 -1.29E-01 2.25E-01 1.00E-01 2.78E-01
156 singlet -71.516351 7.36 59361 168.464 7.53E-03 -1.73E-02 -1.41E-01 1.46E-01 2.04E-01
157 singlet -71.516028 7.37 59431 168.263 3.77E-02 4.21E-01 -1.01E-01 -1.43E-01 4.57E-01
158 singlet -71.515781 7.38 59486 168.110 3.29E-02 4.26E-01 -1.13E-02 -2.21E-03 4.27E-01
159 singlet -71.515517 7.38 59544 167.946 7.06E-02 -5.80E-01 -2.29E-01 -1.91E-02 6.24E-01
160 singlet -71.515239 7.39 59605 167.774 1.29E-02 -7.75E-02 3.23E-02 2.54E-01 2.67E-01
161 singlet -71.514971 7.40 59663 167.609 1.07E-03 -6.36E-02 3.04E-02 3.05E-02 7.69E-02
162 singlet -71.514699 7.40 59723 167.441 1.40E-02 1.04E-02 2.77E-01 -4.13E-03 2.77E-01
163 singlet -71.514517 7.41 59763 167.329 7.30E-02 -1.30E-02 4.98E-01 3.91E-01 6.34E-01
164 singlet -71.514231 7.42 59826 167.154 1.23E-02 7.79E-03 1.87E-01 1.81E-01 2.61E-01
165 singlet -71.514047 7.42 59866 167.041 6.60E-03 -1.43E-01 -4.89E-02 1.15E-01 1.90E-01
166 singlet -71.513943 7.43 59889 166.977 8.82E-02 1.41E-01 6.27E-01 2.68E-01 6.96E-01
167 singlet -71.513598 7.43 59965 166.767 5.05E-02 2.08E-01 4.83E-01 -1.51E-02 5.26E-01
168 singlet -71.513308 7.44 60028 166.589 1.90E-02 -1.32E-01 2.47E-01 1.59E-01 3.22E-01
169 singlet -71.512858 7.45 60127 166.316 1.67E-02 8.32E-02 -2.67E-01 -1.14E-01 3.03E-01
170 singlet -71.512688 7.46 60164 166.213 1.37E-02 -5.52E-02 -7.11E-03 2.68E-01 2.74E-01
171 singlet -71.512543 7.46 60196 166.125 1.16E-02 1.99E-01 3.86E-02 1.48E-01 2.52E-01
172 singlet -71.512307 7.47 60248 165.982 2.38E-03 -4.80E-02 -5.07E-02 -9.02E-02 1.14E-01
173 singlet -71.511700 7.49 60381 165.616 9.47E-03 2.17E-01 6.12E-02 2.26E-02 2.27E-01
174 singlet -71.511247 7.50 60481 165.344 5.54E-02 -5.22E-01 1.45E-01 -8.51E-02 5.49E-01
175 singlet -71.510566 7.52 60630 164.936 3.58E-02 4.33E-01 -7.02E-02 -3.96E-02 4.40E-01
176 singlet -71.510205 7.53 60709 164.721 1.86E-02 -2.66E-01 1.31E-01 1.13E-01 3.17E-01
177 singlet -71.509185 7.55 60933 164.116 4.06E-03 1.34E-01 -5.76E-02 -2.07E-02 1.48E-01
178 singlet -71.509149 7.56 60941 164.094 8.01E-04 -2.00E-02 5.77E-02 -2.44E-02 6.58E-02
179 singlet -71.508914 7.56 60993 163.955 9.22E-04 5.87E-02 3.88E-02 2.91E-03 7.05E-02
180 singlet -71.508284 7.58 61131 163.585 4.87E-03 5.73E-02 -9.86E-03 -1.51E-01 1.61E-01
181 singlet -71.508106 7.58 61170 163.480 3.04E-02 3.94E-01 -8.56E-02 2.71E-02 4.04E-01
182 singlet -71.507532 7.60 61296 163.144 6.16E-03 9.17E-02 1.37E-01 -7.54E-02 1.82E-01
183 singlet -71.507420 7.60 61321 163.079 3.71E-03 3.99E-02 -4.76E-02 1.26E-01 1.41E-01
184 singlet -71.507174 7.61 61375 162.935 2.29E-02 -6.13E-03 -3.43E-01 7.11E-02 3.50E-01
185 singlet -71.506850 7.62 61446 162.747 2.83E-02 -3.85E-01 5.89E-02 1.45E-02 3.89E-01
186 singlet -71.506495 7.63 61524 162.541 4.81E-03 1.46E-01 -6.41E-02 -1.20E-02 1.60E-01
187 singlet -71.506139 7.64 61602 162.335 1.16E-03 -6.43E-02 -2.81E-02 3.60E-02 7.89E-02
188 singlet -71.505734 7.65 61691 162.101 6.41E-03 -1.66E-01 5.44E-02 -5.93E-02 1.85E-01
189 singlet -71.505146 7.66 61820 161.763 1.35E-02 1.23E-01 2.15E-01 -1.01E-01 2.68E-01
190 singlet -71.505020 7.67 61847 161.690 7.99E-03 2.31E-02 -1.64E-01 -1.22E-01 2.06E-01
191 singlet -71.504504 7.68 61961 161.394 7.21E-03 1.08E-02 7.69E-02 1.79E-01 1.95E-01
192 singlet -71.504078 7.69 62054 161.152 1.15E-02 2.12E-01 1.23E-01 -2.96E-02 2.47E-01
193 singlet -71.503336 7.71 62217 160.730 1.45E-02 -1.64E-02 -2.62E-01 9.03E-02 2.77E-01
194 singlet -71.503042 7.72 62282 160.563 6.91E-03 4.07E-02 1.51E-01 -1.09E-01 1.91E-01
195 singlet -71.502401 7.74 62422 160.201 4.60E-04 2.51E-02 -3.53E-02 2.33E-02 4.92E-02
196 singlet -71.501810 7.76 62552 159.869 2.07E-03 6.44E-02 -8.18E-02 -7.68E-03 1.04E-01
197 singlet -71.501749 7.76 62565 159.835 2.91E-03 -8.55E-02 1.39E-02 8.84E-02 1.23E-01
198 singlet -71.500935 7.78 62744 159.380 8.40E-03 -2.03E-01 5.01E-02 9.29E-03 2.10E-01
199 singlet -71.500570 7.79 62824 159.176 8.00E-04 4.49E-04 -2.77E-02 5.85E-02 6.48E-02
200 singlet -71.500350 7.80 62872 159.054 6.01E-03 -1.74E-01 2.16E-02 2.50E-02 1.77E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.13Osc. strength : 2.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9029 101a -1.0714 1.05
97a -6.6806 101a -1.0714 1.67
97a -6.6806 102a -0.8530 36.07
97a -6.6806 103a -0.6476 2.01
98a -6.6619 101a -1.0714 53.2
99a -6.5123 101a -1.0714 3.16

2 singlet∆E (eV): 4.14Osc. strength : 7.14E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.6806 101a -1.0714 54.87
98a -6.6619 101a -1.0714 1.16
98a -6.6619 102a -0.8530 37.36
98a -6.6619 103a -0.6476 1.9
99a -6.5123 102a -0.8530 1.63

3 singlet∆E (eV): 4.19Osc. strength : 4.39E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.0359 101a -1.0714 95.82

4 singlet∆E (eV): 4.50Osc. strength : 3.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.5123 101a -1.0714 1.09
100a -6.0359 102a -0.8530 56.02
100a -6.0359 103a -0.6476 38.39

5 singlet∆E (eV): 4.57Osc. strength : 5.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.0359 102a -0.8530 39.86
100a -6.0359 103a -0.6476 56

6 singlet∆E (eV): 4.79Osc. strength : 5.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3378 103a -0.6476 1.6
100a -6.0359 104a -0.4541 92.88

7 singlet∆E (eV): 4.82Osc. strength : 2.26E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -6.6619 101a -1.0714 2.45
99a -6.5123 101a -1.0714 89.8

8 singlet∆E (eV): 4.92Osc. strength : 1.96E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.0906 101a -1.0714 1.05
99a -6.5123 102a -0.8530 64.47
99a -6.5123 103a -0.6476 22.95
100a -6.0359 105a -0.2883 4.2

9 singlet∆E (eV): 4.92Osc. strength : 9.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 101a -1.0714 1.47
90a -8.3073 102a -0.8530 1.19
94a -7.3378 103a -0.6476 1.25
95a -7.0906 104a -0.4541 1.86
99a -6.5123 103a -0.6476 13.11
100a -6.0359 105a -0.2883 77

10 singlet∆E (eV): 5.01Osc. strength : 1.16E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -6.6619 102a -0.8530 1.62
98a -6.6619 103a -0.6476 2.15
99a -6.5123 102a -0.8530 24.24
99a -6.5123 103a -0.6476 51.43
100a -6.0359 105a -0.2883 10.21

11 singlet∆E (eV): 5.06Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.5123 108a 0.0997 1.93
100a -6.0359 106a -0.1670 91.42
100a -6.0359 107a -0.0698 2.3

12 singlet∆E (eV): 5.10Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.2147 103a -0.6476 1.49
96a -6.9029 103a -0.6476 1.45
97a -6.6806 102a -0.8530 2.2
97a -6.6806 103a -0.6476 34.92
97a -6.6806 104a -0.4541 2.3
97a -6.6806 105a -0.2883 3.45
98a -6.6619 102a -0.8530 1.69
98a -6.6619 103a -0.6476 29.85
98a -6.6619 104a -0.4541 2.62
98a -6.6619 105a -0.2883 3.72

13 singlet∆E (eV): 5.13Osc. strength : 2.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9029 101a -1.0714 14.57
96a -6.9029 104a -0.4541 1.13
97a -6.6806 101a -1.0714 1.05
97a -6.6806 103a -0.6476 1.83
97a -6.6806 104a -0.4541 1.54
97a -6.6806 105a -0.2883 1.43
98a -6.6619 102a -0.8530 2.13
98a -6.6619 103a -0.6476 9.54
98a -6.6619 104a -0.4541 1.09
99a -6.5123 104a -0.4541 12.62

14 singlet∆E (eV): 5.14Osc. strength : 6.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9029 101a -1.0714 69.11
97a -6.6806 101a -1.0714 2.41
97a -6.6806 102a -0.8530 2.4
98a -6.6619 101a -1.0714 4.09
98a -6.6619 103a -0.6476 3.07
99a -6.5123 104a -0.4541 2.96
100a -6.0359 107a -0.0698 6.89

15 singlet∆E (eV): 5.14Osc. strength : 1.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.6806 103a -0.6476 10.43
97a -6.6806 104a -0.4541 4.36
97a -6.6806 105a -0.2883 2.31
98a -6.6619 102a -0.8530 2.54
98a -6.6619 103a -0.6476 18.03
98a -6.6619 104a -0.4541 4.55
98a -6.6619 105a -0.2883 2.33
99a -6.5123 104a -0.4541 5.92
99a -6.5123 105a -0.2883 4.08
100a -6.0359 107a -0.0698 37.9

16 singlet∆E (eV): 5.20Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.0906 103a -0.6476 4.23
97a -6.6806 102a -0.8530 2.59
97a -6.6806 103a -0.6476 14.17
98a -6.6619 103a -0.6476 2.88
98a -6.6619 104a -0.4541 7.7
98a -6.6619 105a -0.2883 4.55
99a -6.5123 104a -0.4541 45.4
99a -6.5123 105a -0.2883 5.48
100a -6.0359 107a -0.0698 3.56

17 singlet∆E (eV): 5.27Osc. strength : 2.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.0906 101a -1.0714 1.35
97a -6.6806 101a -1.0714 27.29
97a -6.6806 102a -0.8530 9.45
97a -6.6806 104a -0.4541 1.08
98a -6.6619 101a -1.0714 14.01
98a -6.6619 102a -0.8530 37.93
98a -6.6619 103a -0.6476 2.94

18 singlet∆E (eV): 5.29Osc. strength : 4.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9029 101a -1.0714 6.55
96a -6.9029 102a -0.8530 9.47
96a -6.9029 103a -0.6476 2.78
97a -6.6806 101a -1.0714 6.22
97a -6.6806 102a -0.8530 36.95
97a -6.6806 103a -0.6476 1.92
98a -6.6619 101a -1.0714 17.57
98a -6.6619 102a -0.8530 9.96
98a -6.6619 103a -0.6476 1.19
99a -6.5123 105a -0.2883 1.59

19 singlet∆E (eV): 5.30Osc. strength : 9.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4862 106a -0.1670 2.51
93a -7.4862 107a -0.0698 6.71
95a -7.0906 101a -1.0714 10.48
95a -7.0906 103a -0.6476 2.44
96a -6.9029 101a -1.0714 1.19
96a -6.9029 103a -0.6476 8.41
96a -6.9029 104a -0.4541 15.46
96a -6.9029 105a -0.2883 3.15
97a -6.6806 102a -0.8530 3.94
98a -6.6619 101a -1.0714 2.38

20 singlet∆E (eV): 5.32Osc. strength : 2.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.5123 106a -0.1670 17.72
99a -6.5123 107a -0.0698 4.23
100a -6.0359 108a 0.0997 69.17

21 singlet∆E (eV): 5.34Osc. strength : 2.53E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3378 102a -0.8530 6.46
95a -7.0906 101a -1.0714 70.06
96a -6.9029 102a -0.8530 1.01
96a -6.9029 103a -0.6476 3.49
96a -6.9029 104a -0.4541 1.37
98a -6.6619 102a -0.8530 1.86
99a -6.5123 105a -0.2883 3.71

22 singlet∆E (eV): 5.35Osc. strength : 4.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4862 107a -0.0698 1.03
96a -6.9029 102a -0.8530 42.15
96a -6.9029 103a -0.6476 27.56
96a -6.9029 104a -0.4541 2.62
96a -6.9029 105a -0.2883 1.44
97a -6.6806 101a -1.0714 2.48
97a -6.6806 102a -0.8530 1.97
98a -6.6619 101a -1.0714 1.42
98a -6.6619 102a -0.8530 1.97
99a -6.5123 105a -0.2883 7.19

23 singlet∆E (eV): 5.42Osc. strength : 3.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.2147 103a -0.6476 2.03
96a -6.9029 101a -1.0714 1.14
96a -6.9029 102a -0.8530 37.16
96a -6.9029 103a -0.6476 41.79
96a -6.9029 104a -0.4541 1.49
97a -6.6806 101a -1.0714 1.1
99a -6.5123 104a -0.4541 2.08
99a -6.5123 105a -0.2883 5.74

24 singlet∆E (eV): 5.47Osc. strength : 1.02E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3378 101a -1.0714 43.72
95a -7.0906 102a -0.8530 40.34
96a -6.9029 104a -0.4541 1.76
99a -6.5123 105a -0.2883 3.2

25 singlet∆E (eV): 5.49Osc. strength : 1.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4862 101a -1.0714 1.04
93a -7.4862 107a -0.0698 2.36
94a -7.3378 101a -1.0714 1.88
94a -7.3378 104a -0.4541 1.79
94a -7.3378 105a -0.2883 1.35
95a -7.0906 102a -0.8530 4.42
96a -6.9029 102a -0.8530 2.28
96a -6.9029 103a -0.6476 3.13
96a -6.9029 104a -0.4541 26.29
96a -6.9029 105a -0.2883 5.42

26 singlet∆E (eV): 5.59Osc. strength : 3.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.0906 103a -0.6476 1.82
96a -6.9029 105a -0.2883 3.68
97a -6.6806 103a -0.6476 3.67
97a -6.6806 108a 0.0997 23.98
98a -6.6619 104a -0.4541 4.68
98a -6.6619 105a -0.2883 1.57
98a -6.6619 106a -0.1670 30.92
98a -6.6619 107a -0.0698 8.62
98a -6.6619 109a 0.2843 1.36
99a -6.5123 106a -0.1670 7.44

27 singlet∆E (eV): 5.60Osc. strength : 4.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.2147 103a -0.6476 1.11
91a -8.2147 104a -0.4541 1.26
92a -8.1321 103a -0.6476 2.59
95a -7.0906 102a -0.8530 1.83
95a -7.0906 103a -0.6476 5.15
96a -6.9029 104a -0.4541 4.18
96a -6.9029 105a -0.2883 22.86
97a -6.6806 103a -0.6476 11.34
97a -6.6806 105a -0.2883 1.4
97a -6.6806 108a 0.0997 5.38

28 singlet∆E (eV): 5.60Osc. strength : 1.30E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.6806 106a -0.1670 40.93
97a -6.6806 107a -0.0698 10.52
97a -6.6806 109a 0.2843 1.5
97a -6.6806 110a 0.3946 1.46
97a -6.6806 112a 0.6943 1.1
98a -6.6619 108a 0.0997 30.54
99a -6.5123 108a 0.0997 2.55

29 singlet∆E (eV): 5.65Osc. strength : 4.04E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3378 101a -1.0714 2.26
95a -7.0906 102a -0.8530 1.38
95a -7.0906 103a -0.6476 1.26
96a -6.9029 104a -0.4541 1.9
96a -6.9029 105a -0.2883 3.32
97a -6.6806 103a -0.6476 7.55
97a -6.6806 104a -0.4541 32.92
97a -6.6806 105a -0.2883 5.62
98a -6.6619 103a -0.6476 17.25
98a -6.6619 104a -0.4541 18.05

30 singlet∆E (eV): 5.66Osc. strength : 2.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3378 107a -0.0698 1.41
96a -6.9029 105a -0.2883 2.48
96a -6.9029 107a -0.0698 1.46
97a -6.6806 108a 0.0997 1.14
98a -6.6619 104a -0.4541 1.36
98a -6.6619 106a -0.1670 4.44
99a -6.5123 106a -0.1670 44.89
99a -6.5123 107a -0.0698 18.94
100a -6.0359 108a 0.0997 6.69
100a -6.0359 109a 0.2843 3.83

31 singlet∆E (eV): 5.67Osc. strength : 3.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3378 101a -1.0714 22.7
95a -7.0906 101a -1.0714 1
95a -7.0906 102a -0.8530 20.1
95a -7.0906 103a -0.6476 6.32
96a -6.9029 105a -0.2883 1.3
97a -6.6806 104a -0.4541 1.97
99a -6.5123 107a -0.0698 5.75
100a -6.0359 109a 0.2843 19.68
100a -6.0359 110a 0.3946 10.88

32 singlet∆E (eV): 5.68Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3378 101a -1.0714 10.92
95a -7.0906 102a -0.8530 13.45
95a -7.0906 103a -0.6476 1.95
96a -6.9029 105a -0.2883 3.18
97a -6.6806 104a -0.4541 2.83
97a -6.6806 105a -0.2883 1.21
98a -6.6619 103a -0.6476 1.02
99a -6.5123 107a -0.0698 1.57
100a -6.0359 109a 0.2843 27.79
100a -6.0359 110a 0.3946 26.57

33 singlet∆E (eV): 5.72Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3378 102a -0.8530 2.79
95a -7.0906 103a -0.6476 2.11
95a -7.0906 106a -0.1670 3.68
95a -7.0906 107a -0.0698 1.12
96a -6.9029 104a -0.4541 1.67
96a -6.9029 105a -0.2883 1.49
97a -6.6806 104a -0.4541 5.46
98a -6.6619 104a -0.4541 5.39
99a -6.5123 108a 0.0997 10.73
100a -6.0359 109a 0.2843 23.02

34 singlet∆E (eV): 5.72Osc. strength : 6.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.1321 103a -0.6476 1.24
94a -7.3378 101a -1.0714 2.37
95a -7.0906 102a -0.8530 2.67
95a -7.0906 103a -0.6476 3.26
96a -6.9029 103a -0.6476 1.17
96a -6.9029 104a -0.4541 12.14
96a -6.9029 105a -0.2883 6.11
97a -6.6806 103a -0.6476 1.78
97a -6.6806 104a -0.4541 21.39
98a -6.6619 103a -0.6476 1.85

35 singlet∆E (eV): 5.75Osc. strength : 3.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4862 101a -1.0714 1.01
94a -7.3378 101a -1.0714 1.3
95a -7.0906 102a -0.8530 3.63
95a -7.0906 103a -0.6476 10.01
96a -6.9029 104a -0.4541 1.31
98a -6.6619 106a -0.1670 2
98a -6.6619 107a -0.0698 1.4
99a -6.5123 106a -0.1670 13.36
99a -6.5123 107a -0.0698 40.39
100a -6.0359 108a 0.0997 13.45

36 singlet∆E (eV): 5.76Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3073 101a -1.0714 1.23
94a -7.3378 101a -1.0714 5.84
94a -7.3378 105a -0.2883 1.6
95a -7.0906 102a -0.8530 3.27
95a -7.0906 103a -0.6476 47.73
96a -6.9029 104a -0.4541 3.36
96a -6.9029 105a -0.2883 4.98
99a -6.5123 104a -0.4541 1.08
99a -6.5123 105a -0.2883 2.46
99a -6.5123 106a -0.1670 2.11

37 singlet∆E (eV): 5.77Osc. strength : 3.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4862 101a -1.0714 69.41
93a -7.4862 102a -0.8530 1.05
94a -7.3378 102a -0.8530 15.32
95a -7.0906 101a -1.0714 2.24
95a -7.0906 102a -0.8530 1.27
96a -6.9029 104a -0.4541 1.95

38 singlet∆E (eV): 5.82Osc. strength : 2.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4862 101a -1.0714 18.13
94a -7.3378 101a -1.0714 1.79
94a -7.3378 102a -0.8530 60.69
95a -7.0906 101a -1.0714 4.92
97a -6.6806 105a -0.2883 1.3
98a -6.6619 105a -0.2883 3.18

39 singlet∆E (eV): 5.83Osc. strength : 1.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.0906 106a -0.1670 7.16
95a -7.0906 107a -0.0698 1.78
98a -6.6619 105a -0.2883 2.2
98a -6.6619 108a 0.0997 1.49
99a -6.5123 108a 0.0997 32.01
100a -6.0359 109a 0.2843 8.17
100a -6.0359 110a 0.3946 14.18
100a -6.0359 111a 0.6303 13.36
100a -6.0359 112a 0.6943 6.78
100a -6.0359 117a 1.0123 2.23

40 singlet∆E (eV): 5.83Osc. strength : 2.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4862 101a -1.0714 1.94
94a -7.3378 102a -0.8530 1.66
96a -6.9029 105a -0.2883 9.07
97a -6.6806 103a -0.6476 3.88
98a -6.6619 104a -0.4541 7.8
98a -6.6619 105a -0.2883 65.19
99a -6.5123 108a 0.0997 1

41 singlet∆E (eV): 5.85Osc. strength : 1.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.1321 101a -1.0714 1.12
92a -8.1321 103a -0.6476 3.42
92a -8.1321 104a -0.4541 1.39
92a -8.1321 105a -0.2883 1.66
94a -7.3378 102a -0.8530 1.26
96a -6.9029 105a -0.2883 1.61
97a -6.6806 104a -0.4541 12.24
97a -6.6806 105a -0.2883 67.72
98a -6.6619 103a -0.6476 2.98
98a -6.6619 104a -0.4541 1.75

42 singlet∆E (eV): 5.88Osc. strength : 8.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.2147 103a -0.6476 4.35
92a -8.1321 101a -1.0714 20.32
92a -8.1321 102a -0.8530 1.96
92a -8.1321 103a -0.6476 22.78
92a -8.1321 104a -0.4541 12.05
92a -8.1321 105a -0.2883 7.57
94a -7.3378 102a -0.8530 1.13
94a -7.3378 103a -0.6476 4.42
96a -6.9029 103a -0.6476 1.15
96a -6.9029 104a -0.4541 1.12

43 singlet∆E (eV): 5.95Osc. strength : 1.14E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 101a -1.0714 5.81
90a -8.3073 102a -0.8530 4.84
91a -8.2147 103a -0.6476 3.45
92a -8.1321 103a -0.6476 1
92a -8.1321 104a -0.4541 1.84
92a -8.1321 105a -0.2883 1.19
93a -7.4862 102a -0.8530 23.95
93a -7.4862 103a -0.6476 1.32
94a -7.3378 103a -0.6476 35.19
95a -7.0906 104a -0.4541 4.2

44 singlet∆E (eV): 5.96Osc. strength : 4.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.2147 101a -1.0714 13.68
91a -8.2147 103a -0.6476 30.03
91a -8.2147 104a -0.4541 4.54
91a -8.2147 105a -0.2883 6.1
92a -8.1321 101a -1.0714 1.75
92a -8.1321 103a -0.6476 8.36
93a -7.4862 103a -0.6476 6.14
94a -7.3378 103a -0.6476 4.41
96a -6.9029 103a -0.6476 1.8
96a -6.9029 104a -0.4541 2.68

45 singlet∆E (eV): 5.98Osc. strength : 7.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.2147 101a -1.0714 2.11
91a -8.2147 103a -0.6476 2.03
93a -7.4862 102a -0.8530 36.42
93a -7.4862 103a -0.6476 6.6
94a -7.3378 103a -0.6476 4.11
96a -6.9029 106a -0.1670 11.19
96a -6.9029 109a 0.2843 1.07
99a -6.5123 108a 0.0997 2.2
99a -6.5123 109a 0.2843 8.04
100a -6.0359 111a 0.6303 13.17

46 singlet∆E (eV): 5.99Osc. strength : 5.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 101a -1.0714 1.74
90a -8.3073 102a -0.8530 1.26
91a -8.2147 103a -0.6476 1.67
93a -7.4862 102a -0.8530 14.37
93a -7.4862 103a -0.6476 4.6
94a -7.3378 103a -0.6476 16.99
96a -6.9029 106a -0.1670 20.52
96a -6.9029 107a -0.0698 1.25
96a -6.9029 109a 0.2843 2.8
97a -6.6806 106a -0.1670 2.51

47 singlet∆E (eV): 6.00Osc. strength : 1.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3378 103a -0.6476 9.98
95a -7.0906 104a -0.4541 24.78
96a -6.9029 106a -0.1670 8.32
96a -6.9029 109a 0.2843 1.22
98a -6.6619 106a -0.1670 1.76
98a -6.6619 107a -0.0698 1.31
99a -6.5123 108a 0.0997 4.18
99a -6.5123 109a 0.2843 1.2
99a -6.5123 110a 0.3946 5.23
100a -6.0359 111a 0.6303 24.55

48 singlet∆E (eV): 6.02Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 101a -1.0714 1.02
92a -8.1321 101a -1.0714 3
92a -8.1321 102a -0.8530 1.09
93a -7.4862 102a -0.8530 3.63
93a -7.4862 103a -0.6476 2.37
94a -7.3378 103a -0.6476 1.47
95a -7.0906 103a -0.6476 1.31
95a -7.0906 104a -0.4541 41.53
95a -7.0906 105a -0.2883 2.67
96a -6.9029 106a -0.1670 4.63

49 singlet∆E (eV): 6.04Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4862 104a -0.4541 1.07
94a -7.3378 106a -0.1670 1.49
95a -7.0906 104a -0.4541 2.08
95a -7.0906 105a -0.2883 1.35
95a -7.0906 108a 0.0997 1.79
96a -6.9029 107a -0.0698 2.02
97a -6.6806 107a -0.0698 2.95
98a -6.6619 106a -0.1670 16.4
98a -6.6619 107a -0.0698 43.66
99a -6.5123 107a -0.0698 2.34

50 singlet∆E (eV): 6.06Osc. strength : 3.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.1321 101a -1.0714 15.08
92a -8.1321 102a -0.8530 10.14
92a -8.1321 103a -0.6476 2.81
92a -8.1321 104a -0.4541 2.29
92a -8.1321 105a -0.2883 1.64
94a -7.3378 106a -0.1670 3.16
95a -7.0906 108a 0.0997 3.09
96a -6.9029 106a -0.1670 5.89
96a -6.9029 109a 0.2843 1.04
98a -6.6619 106a -0.1670 1.63

51 singlet∆E (eV): 6.07Osc. strength : 8.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.2147 102a -0.8530 1.22
91a -8.2147 103a -0.6476 1.09
92a -8.1321 101a -1.0714 16.56
92a -8.1321 102a -0.8530 11.87
92a -8.1321 103a -0.6476 4.13
92a -8.1321 104a -0.4541 3.21
92a -8.1321 105a -0.2883 2.31
93a -7.4862 103a -0.6476 3.98
94a -7.3378 106a -0.1670 1.56
95a -7.0906 104a -0.4541 4.08

52 singlet∆E (eV): 6.08Osc. strength : 5.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.1321 101a -1.0714 2.63
92a -8.1321 102a -0.8530 2.06
92a -8.1321 103a -0.6476 1.03
93a -7.4862 103a -0.6476 2.02
95a -7.0906 104a -0.4541 1.14
97a -6.6806 106a -0.1670 24.74
97a -6.6806 107a -0.0698 46.9
98a -6.6619 106a -0.1670 4.67
98a -6.6619 107a -0.0698 6.22
98a -6.6619 108a 0.0997 1.96

53 singlet∆E (eV): 6.11Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4862 102a -0.8530 1.04
93a -7.4862 103a -0.6476 4.62
95a -7.0906 108a 0.0997 1.39
99a -6.5123 108a 0.0997 14.28
99a -6.5123 109a 0.2843 1.52
99a -6.5123 110a 0.3946 2.92
99a -6.5123 111a 0.6303 1.27
99a -6.5123 115a 0.9259 1.33
100a -6.0359 106a -0.1670 1.3
100a -6.0359 111a 0.6303 3.66

54 singlet∆E (eV): 6.12Osc. strength : 2.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3073 102a -0.8530 1.26
91a -8.2147 101a -1.0714 11.04
92a -8.1321 102a -0.8530 4.54
93a -7.4862 102a -0.8530 15.22
93a -7.4862 103a -0.6476 53.06
94a -7.3378 103a -0.6476 1.03
100a -6.0359 112a 0.6943 2.49
100a -6.0359 113a 0.7694 1.75

55 singlet∆E (eV): 6.13Osc. strength : 9.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.2147 101a -1.0714 6.87
91a -8.2147 102a -0.8530 4.18
91a -8.2147 103a -0.6476 2.23
92a -8.1321 101a -1.0714 1.31
93a -7.4862 103a -0.6476 2.96
95a -7.0906 106a -0.1670 2.91
99a -6.5123 108a 0.0997 1.26
99a -6.5123 110a 0.3946 1.78
99a -6.5123 111a 0.6303 2.23
99a -6.5123 115a 0.9259 1.16

56 singlet∆E (eV): 6.14Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3073 101a -1.0714 1.98
91a -8.2147 101a -1.0714 4.59
91a -8.2147 102a -0.8530 3.84
91a -8.2147 103a -0.6476 2.05
92a -8.1321 101a -1.0714 1.94
93a -7.4862 104a -0.4541 4.16
94a -7.3378 104a -0.4541 9.88
94a -7.3378 105a -0.2883 1.03
95a -7.0906 104a -0.4541 2.31
95a -7.0906 105a -0.2883 32.96

57 singlet∆E (eV): 6.15Osc. strength : 6.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.2147 101a -1.0714 20.73
91a -8.2147 102a -0.8530 9.71
91a -8.2147 103a -0.6476 5.82
91a -8.2147 104a -0.4541 1.1
91a -8.2147 105a -0.2883 1.48
92a -8.1321 101a -1.0714 2.21
92a -8.1321 102a -0.8530 2.59
93a -7.4862 103a -0.6476 2.72
94a -7.3378 103a -0.6476 1.89
95a -7.0906 104a -0.4541 1.47

58 singlet∆E (eV): 6.17Osc. strength : 3.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 102a -0.8530 1.77
90a -8.3073 101a -1.0714 7.08
91a -8.2147 101a -1.0714 2.51
93a -7.4862 103a -0.6476 3.04
94a -7.3378 104a -0.4541 59.11
94a -7.3378 105a -0.2883 3.6
95a -7.0906 103a -0.6476 1.1
95a -7.0906 105a -0.2883 3.52
95a -7.0906 106a -0.1670 1.06
96a -6.9029 104a -0.4541 1.02

59 singlet∆E (eV): 6.19Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.2147 101a -1.0714 1.67
93a -7.4862 104a -0.4541 2.19
95a -7.0906 105a -0.2883 6.83
95a -7.0906 106a -0.1670 1.51
95a -7.0906 115a 0.9259 1
96a -6.9029 106a -0.1670 2.13
99a -6.5123 108a 0.0997 2.3
99a -6.5123 109a 0.2843 1.21
99a -6.5123 110a 0.3946 1.12
99a -6.5123 111a 0.6303 1.37

60 singlet∆E (eV): 6.20Osc. strength : 3.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4862 104a -0.4541 11.12
95a -7.0906 104a -0.4541 2.79
95a -7.0906 105a -0.2883 21.49
96a -6.9029 106a -0.1670 2.3
96a -6.9029 107a -0.0698 11.05
97a -6.6806 106a -0.1670 2.6
97a -6.6806 108a 0.0997 10.64
97a -6.6806 112a 0.6943 1.09
98a -6.6619 106a -0.1670 6.48
98a -6.6619 107a -0.0698 2.37

61 singlet∆E (eV): 6.20Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3378 108a 0.0997 2.84
95a -7.0906 106a -0.1670 14.85
95a -7.0906 107a -0.0698 3.23
99a -6.5123 113a 0.7694 1.36
99a -6.5123 115a 0.9259 5.29
100a -6.0359 111a 0.6303 3.8
100a -6.0359 115a 0.9259 2.58
100a -6.0359 116a 0.9682 17.59
100a -6.0359 117a 1.0123 28.14
100a -6.0359 118a 1.2210 1.92

62 singlet∆E (eV): 6.21Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3378 104a -0.4541 1.04
97a -6.6806 106a -0.1670 8.13
97a -6.6806 107a -0.0698 10.77
97a -6.6806 108a 0.0997 13.7
97a -6.6806 111a 0.6303 3.31
97a -6.6806 113a 0.7694 1.09
98a -6.6619 106a -0.1670 7.68
98a -6.6619 107a -0.0698 11.15
98a -6.6619 108a 0.0997 19.1
98a -6.6619 111a 0.6303 4.22

63 singlet∆E (eV): 6.21Osc. strength : 8.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4862 104a -0.4541 5.93
95a -7.0906 105a -0.2883 3.28
95a -7.0906 106a -0.1670 2.01
96a -6.9029 107a -0.0698 9.49
96a -6.9029 109a 0.2843 3.13
97a -6.6806 106a -0.1670 4.91
97a -6.6806 107a -0.0698 9.76
97a -6.6806 108a 0.0997 10.15
97a -6.6806 112a 0.6943 2.21
98a -6.6619 106a -0.1670 2.31

64 singlet∆E (eV): 6.24Osc. strength : 4.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3378 106a -0.1670 2.39
95a -7.0906 106a -0.1670 13.72
95a -7.0906 107a -0.0698 1.17
95a -7.0906 108a 0.0997 2.99
96a -6.9029 106a -0.1670 1.16
96a -6.9029 107a -0.0698 2.76
99a -6.5123 108a 0.0997 5.56
99a -6.5123 109a 0.2843 6.8
99a -6.5123 115a 0.9259 2.43
99a -6.5123 116a 0.9682 1.31

65 singlet∆E (eV): 6.25Osc. strength : 2.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3378 106a -0.1670 18.95
94a -7.3378 107a -0.0698 3.15
94a -7.3378 108a 0.0997 2.17
95a -7.0906 106a -0.1670 7.48
95a -7.0906 108a 0.0997 12.65
98a -6.6619 108a 0.0997 1.43
99a -6.5123 108a 0.0997 2.23
99a -6.5123 110a 0.3946 4.53
99a -6.5123 116a 0.9682 2.27
99a -6.5123 117a 1.0123 1.21

66 singlet∆E (eV): 6.26Osc. strength : 1.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4862 104a -0.4541 3.56
95a -7.0906 106a -0.1670 10.75
95a -7.0906 108a 0.0997 2.37
96a -6.9029 106a -0.1670 7.86
96a -6.9029 107a -0.0698 11.76
96a -6.9029 109a 0.2843 1.2
97a -6.6806 107a -0.0698 1.15
97a -6.6806 108a 0.0997 1.71
98a -6.6619 108a 0.0997 2.72
99a -6.5123 109a 0.2843 34.75

67 singlet∆E (eV): 6.28Osc. strength : 8.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3378 105a -0.2883 1.68
99a -6.5123 109a 0.2843 3
99a -6.5123 110a 0.3946 1.98
99a -6.5123 113a 0.7694 1.54
100a -6.0359 109a 0.2843 2.56
100a -6.0359 110a 0.3946 1.13
100a -6.0359 111a 0.6303 1.46
100a -6.0359 113a 0.7694 1.66
100a -6.0359 114a 0.7833 15.2
100a -6.0359 115a 0.9259 1.5

68 singlet∆E (eV): 6.31Osc. strength : 3.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3073 101a -1.0714 4.65
93a -7.4862 104a -0.4541 3.23
94a -7.3378 104a -0.4541 10.84
94a -7.3378 105a -0.2883 63.85
95a -7.0906 107a -0.0698 4.42
99a -6.5123 105a -0.2883 3.51

69 singlet∆E (eV): 6.32Osc. strength : 1.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3073 101a -1.0714 1.21
93a -7.4862 104a -0.4541 3.28
94a -7.3378 106a -0.1670 4.38
95a -7.0906 106a -0.1670 1.37
95a -7.0906 108a 0.0997 3.17
96a -6.9029 106a -0.1670 3.43
96a -6.9029 109a 0.2843 4.44
98a -6.6619 110a 0.3946 1.02
99a -6.5123 110a 0.3946 48.59
100a -6.0359 113a 0.7694 8.54

70 singlet∆E (eV): 6.34Osc. strength : 6.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9029 108a 0.0997 1.36
97a -6.6806 108a 0.0997 1.91
97a -6.6806 109a 0.2843 3.03
97a -6.6806 111a 0.6303 8.43
97a -6.6806 112a 0.6943 2.12
97a -6.6806 114a 0.7833 1.81
97a -6.6806 116a 0.9682 10.23
97a -6.6806 117a 1.0123 1.6
97a -6.6806 118a 1.2210 1.51
98a -6.6619 108a 0.0997 10.11

71 singlet∆E (eV): 6.34Osc. strength : 3.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9029 108a 0.0997 4.02
97a -6.6806 108a 0.0997 10.8
97a -6.6806 109a 0.2843 4.46
97a -6.6806 110a 0.3946 9.32
97a -6.6806 112a 0.6943 3.67
97a -6.6806 113a 0.7694 2.85
97a -6.6806 115a 0.9259 19.89
98a -6.6619 106a -0.1670 1.2
98a -6.6619 108a 0.0997 1.16
98a -6.6619 110a 0.3946 1.86

72 singlet∆E (eV): 6.36Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 102a -0.8530 1.28
90a -8.3073 101a -1.0714 13.47
93a -7.4862 104a -0.4541 19.89
93a -7.4862 105a -0.2883 35.24
94a -7.3378 104a -0.4541 3.33
94a -7.3378 105a -0.2883 1.16
96a -6.9029 106a -0.1670 1.15
96a -6.9029 107a -0.0698 4
96a -6.9029 108a 0.0997 1.97
96a -6.9029 109a 0.2843 1.46

73 singlet∆E (eV): 6.38Osc. strength : 1.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4862 105a -0.2883 1.58
96a -6.9029 108a 0.0997 5.69
96a -6.9029 109a 0.2843 1.46
97a -6.6806 109a 0.2843 22.32
97a -6.6806 110a 0.3946 3.87
97a -6.6806 111a 0.6303 3.17
97a -6.6806 112a 0.6943 3.46
97a -6.6806 113a 0.7694 1.39
97a -6.6806 115a 0.9259 2.44
98a -6.6619 109a 0.2843 25.63

74 singlet∆E (eV): 6.39Osc. strength : 4.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3073 101a -1.0714 1.85
94a -7.3378 104a -0.4541 1.42
94a -7.3378 105a -0.2883 2.05
95a -7.0906 106a -0.1670 13.48
95a -7.0906 107a -0.0698 56.81
96a -6.9029 108a 0.0997 7.1
98a -6.6619 115a 0.9259 1.12
100a -6.0359 118a 1.2210 1.19

75 singlet∆E (eV): 6.40Osc. strength : 1.20E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3073 101a -1.0714 2.86
94a -7.3378 105a -0.2883 1.26
95a -7.0906 107a -0.0698 3.37
96a -6.9029 108a 0.0997 3.35
97a -6.6806 109a 0.2843 8.45
97a -6.6806 110a 0.3946 9.47
97a -6.6806 113a 0.7694 5.88
97a -6.6806 115a 0.9259 1.05
97a -6.6806 116a 0.9682 7.22
98a -6.6619 109a 0.2843 8.32

76 singlet∆E (eV): 6.41Osc. strength : 4.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.0906 107a -0.0698 8.92
96a -6.9029 108a 0.0997 48.98
96a -6.9029 109a 0.2843 2.12
96a -6.9029 111a 0.6303 1.03
96a -6.9029 112a 0.6943 1.47
97a -6.6806 109a 0.2843 3.21
97a -6.6806 110a 0.3946 2.05
97a -6.6806 115a 0.9259 4.65
98a -6.6619 110a 0.3946 1.03
98a -6.6619 113a 0.7694 1.14

77 singlet∆E (eV): 6.42Osc. strength : 1.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 102a -0.8530 1.77
90a -8.3073 101a -1.0714 32.47
92a -8.1321 102a -0.8530 2.32
93a -7.4862 104a -0.4541 5.57
93a -7.4862 105a -0.2883 14.47
94a -7.3378 104a -0.4541 2.41
94a -7.3378 105a -0.2883 10.36
96a -6.9029 108a 0.0997 2.95
97a -6.6806 108a 0.0997 1.15
98a -6.6619 109a 0.2843 1.16

78 singlet∆E (eV): 6.45Osc. strength : 4.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3378 106a -0.1670 1.25
96a -6.9029 106a -0.1670 1.68
96a -6.9029 107a -0.0698 1.34
96a -6.9029 108a 0.0997 2.15
96a -6.9029 109a 0.2843 44.09
96a -6.9029 110a 0.3946 4.01
96a -6.9029 114a 0.7833 1.54
97a -6.6806 110a 0.3946 8.47
97a -6.6806 115a 0.9259 1.12
98a -6.6619 110a 0.3946 2.3

79 singlet∆E (eV): 6.49Osc. strength : 2.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3378 106a -0.1670 2.57
95a -7.0906 107a -0.0698 3.6
95a -7.0906 109a 0.2843 2.28
95a -7.0906 110a 0.3946 2.58
96a -6.9029 108a 0.0997 1.37
97a -6.6806 109a 0.2843 4.19
97a -6.6806 113a 0.7694 1.17
97a -6.6806 115a 0.9259 1.4
98a -6.6619 109a 0.2843 9.12
98a -6.6619 110a 0.3946 15.85

80 singlet∆E (eV): 6.49Osc. strength : 8.52E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3073 101a -1.0714 1.04
95a -7.0906 107a -0.0698 1.98
95a -7.0906 109a 0.2843 1.09
95a -7.0906 110a 0.3946 2.11
96a -6.9029 109a 0.2843 1.38
97a -6.6806 108a 0.0997 1.41
97a -6.6806 109a 0.2843 1.48
97a -6.6806 112a 0.6943 1.57
97a -6.6806 115a 0.9259 1.88
98a -6.6619 109a 0.2843 20.04

81 singlet∆E (eV): 6.50Osc. strength : 8.92E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3378 106a -0.1670 2.38
94a -7.3378 107a -0.0698 1.49
96a -6.9029 108a 0.0997 3.31
96a -6.9029 109a 0.2843 3.63
97a -6.6806 109a 0.2843 21.99
97a -6.6806 110a 0.3946 29.15
97a -6.6806 111a 0.6303 1.72
97a -6.6806 114a 0.7833 4.11
97a -6.6806 118a 1.2210 1.52
98a -6.6619 108a 0.0997 2.05

82 singlet∆E (eV): 6.52Osc. strength : 2.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3073 101a -1.0714 3.34
91a -8.2147 101a -1.0714 7.95
91a -8.2147 102a -0.8530 2.48
92a -8.1321 101a -1.0714 21.94
92a -8.1321 102a -0.8530 54.98
92a -8.1321 104a -0.4541 2.19
92a -8.1321 105a -0.2883 1.96

83 singlet∆E (eV): 6.53Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4862 106a -0.1670 1.1
93a -7.4862 107a -0.0698 1.45
94a -7.3378 106a -0.1670 22.73
94a -7.3378 107a -0.0698 33.54
95a -7.0906 108a 0.0997 4.11
96a -6.9029 109a 0.2843 1.09
97a -6.6806 110a 0.3946 4.17
98a -6.6619 110a 0.3946 1.96
99a -6.5123 106a -0.1670 1.38
99a -6.5123 107a -0.0698 1.26

84 singlet∆E (eV): 6.56Osc. strength : 1.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3073 101a -1.0714 1.69
91a -8.2147 102a -0.8530 1.08
93a -7.4862 106a -0.1670 5.71
93a -7.4862 109a 0.2843 1.25
94a -7.3378 106a -0.1670 2.58
94a -7.3378 107a -0.0698 20.14
94a -7.3378 108a 0.0997 1.07
95a -7.0906 106a -0.1670 1.31
95a -7.0906 109a 0.2843 2.62
96a -6.9029 108a 0.0997 1.84

85 singlet∆E (eV): 6.58Osc. strength : 4.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3073 101a -1.0714 1.34
91a -8.2147 101a -1.0714 1.13
91a -8.2147 102a -0.8530 4.65
93a -7.4862 106a -0.1670 35.25
93a -7.4862 107a -0.0698 2.9
93a -7.4862 109a 0.2843 8.59
93a -7.4862 110a 0.3946 2.38
94a -7.3378 106a -0.1670 2.29
94a -7.3378 107a -0.0698 1.07
94a -7.3378 109a 0.2843 1.03

86 singlet∆E (eV): 6.59Osc. strength : 8.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.2147 101a -1.0714 7.44
91a -8.2147 102a -0.8530 27.79
91a -8.2147 104a -0.4541 1.83
92a -8.1321 101a -1.0714 1.36
94a -7.3378 106a -0.1670 3.5
94a -7.3378 107a -0.0698 5.08
99a -6.5123 111a 0.6303 7.28
99a -6.5123 112a 0.6943 15.63
99a -6.5123 113a 0.7694 5.21
99a -6.5123 114a 0.7833 2.32

87 singlet∆E (eV): 6.59Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3073 101a -1.0714 1.04
91a -8.2147 101a -1.0714 8.66
91a -8.2147 102a -0.8530 32.75
91a -8.2147 104a -0.4541 1.56
92a -8.1321 101a -1.0714 1.77
93a -7.4862 106a -0.1670 4.44
93a -7.4862 109a 0.2843 1.04
94a -7.3378 106a -0.1670 1.33
94a -7.3378 107a -0.0698 1.06
95a -7.0906 109a 0.2843 1.15

88 singlet∆E (eV): 6.61Osc. strength : 7.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 101a -1.0714 2.12
90a -8.3073 102a -0.8530 1.76
93a -7.4862 106a -0.1670 7
93a -7.4862 109a 0.2843 1.23
96a -6.9029 110a 0.3946 11.9
99a -6.5123 112a 0.6943 5
99a -6.5123 113a 0.7694 1.41
99a -6.5123 114a 0.7833 18.92
99a -6.5123 115a 0.9259 1.02
99a -6.5123 117a 1.0123 10.7

89 singlet∆E (eV): 6.65Osc. strength : 9.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4862 105a -0.2883 2.82
96a -6.9029 109a 0.2843 5.96
96a -6.9029 110a 0.3946 48.12
96a -6.9029 114a 0.7833 1.42
97a -6.6806 109a 0.2843 1.33
99a -6.5123 111a 0.6303 1.15
99a -6.5123 114a 0.7833 4.44
99a -6.5123 115a 0.9259 1.02
100a -6.0359 119a 1.2754 7.3
100a -6.0359 120a 1.2969 5.97

90 singlet∆E (eV): 6.65Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4862 106a -0.1670 2.09
94a -7.3378 108a 0.0997 2.1
95a -7.0906 110a 0.3946 1.48
96a -6.9029 108a 0.0997 2.8
96a -6.9029 110a 0.3946 3.78
99a -6.5123 111a 0.6303 8.58
99a -6.5123 112a 0.6943 29.43
99a -6.5123 113a 0.7694 11.32
100a -6.0359 115a 0.9259 3.06
100a -6.0359 116a 0.9682 4.7

91 singlet∆E (eV): 6.68Osc. strength : 2.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4862 106a -0.1670 3.53
94a -7.3378 106a -0.1670 12.59
94a -7.3378 107a -0.0698 18.12
95a -7.0906 108a 0.0997 40.77
99a -6.5123 111a 0.6303 3.5
99a -6.5123 117a 1.0123 1.8
100a -6.0359 118a 1.2210 1.01
100a -6.0359 120a 1.2969 1.46

92 singlet∆E (eV): 6.71Osc. strength : 6.15E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 101a -1.0714 14.68
90a -8.3073 102a -0.8530 16.61
90a -8.3073 103a -0.6476 8.47
94a -7.3378 103a -0.6476 3.54
94a -7.3378 106a -0.1670 1.07
94a -7.3378 108a 0.0997 2.33
95a -7.0906 104a -0.4541 1.08
95a -7.0906 108a 0.0997 2.88
95a -7.0906 109a 0.2843 1.46
99a -6.5123 113a 0.7694 2.46

93 singlet∆E (eV): 6.72Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3073 102a -0.8530 1.05
90a -8.3073 103a -0.6476 1.5
95a -7.0906 108a 0.0997 1.55
96a -6.9029 110a 0.3946 3.78
97a -6.6806 109a 0.2843 4.2
97a -6.6806 110a 0.3946 2.48
98a -6.6619 111a 0.6303 4.38
98a -6.6619 112a 0.6943 1.16
99a -6.5123 111a 0.6303 2.25
99a -6.5123 113a 0.7694 23.85

94 singlet∆E (eV): 6.74Osc. strength : 1.01E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 101a -1.0714 1.8
95a -7.0906 109a 0.2843 1.34
96a -6.9029 109a 0.2843 6.46
96a -6.9029 110a 0.3946 1.09
96a -6.9029 111a 0.6303 1.56
96a -6.9029 114a 0.7833 2.28
97a -6.6806 109a 0.2843 3.84
97a -6.6806 111a 0.6303 11.81
97a -6.6806 112a 0.6943 1.61
97a -6.6806 114a 0.7833 2.61

95 singlet∆E (eV): 6.75Osc. strength : 2.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 101a -1.0714 3.79
90a -8.3073 103a -0.6476 2.79
92a -8.1321 104a -0.4541 1.31
97a -6.6806 108a 0.0997 1.27
97a -6.6806 109a 0.2843 3.72
97a -6.6806 110a 0.3946 1.72
97a -6.6806 111a 0.6303 16.77
97a -6.6806 113a 0.7694 2.86
97a -6.6806 114a 0.7833 2.61
97a -6.6806 116a 0.9682 1.03

96 singlet∆E (eV): 6.76Osc. strength : 4.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 101a -1.0714 1.52
90a -8.3073 103a -0.6476 1.05
91a -8.2147 104a -0.4541 2.88
93a -7.4862 106a -0.1670 3.03
93a -7.4862 107a -0.0698 4.63
94a -7.3378 108a 0.0997 12.85
95a -7.0906 106a -0.1670 1.67
95a -7.0906 109a 0.2843 1.66
95a -7.0906 111a 0.6303 1.36
96a -6.9029 112a 0.6943 3.69

97 singlet∆E (eV): 6.76Osc. strength : 4.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 101a -1.0714 1.88
93a -7.4862 107a -0.0698 1.41
95a -7.0906 108a 0.0997 1.25
95a -7.0906 113a 0.7694 1.24
95a -7.0906 115a 0.9259 5.83
98a -6.6619 112a 0.6943 2.3
98a -6.6619 113a 0.7694 1.6
99a -6.5123 112a 0.6943 1.17
99a -6.5123 113a 0.7694 1.42
99a -6.5123 116a 0.9682 19.82

98 singlet∆E (eV): 6.77Osc. strength : 9.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.2147 104a -0.4541 9.86
91a -8.2147 105a -0.2883 1.34
92a -8.1321 103a -0.6476 2.52
92a -8.1321 105a -0.2883 1.07
93a -7.4862 106a -0.1670 1.15
93a -7.4862 107a -0.0698 15.13
95a -7.0906 109a 0.2843 3.08
95a -7.0906 110a 0.3946 2.89
96a -6.9029 104a -0.4541 1.61
96a -6.9029 105a -0.2883 2.08

99 singlet∆E (eV): 6.77Osc. strength : 5.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 101a -1.0714 12.28
90a -8.3073 102a -0.8530 14.11
90a -8.3073 103a -0.6476 8.99
91a -8.2147 103a -0.6476 2.68
92a -8.1321 103a -0.6476 5.8
92a -8.1321 104a -0.4541 5.89
92a -8.1321 105a -0.2883 2.26
94a -7.3378 108a 0.0997 3.32
95a -7.0906 109a 0.2843 1.5
95a -7.0906 110a 0.3946 1.27

100 singlet∆E (eV): 6.79Osc. strength : 2.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 101a -1.0714 2.14
91a -8.2147 103a -0.6476 3.25
91a -8.2147 104a -0.4541 4.39
91a -8.2147 105a -0.2883 2.17
92a -8.1321 103a -0.6476 4.43
92a -8.1321 104a -0.4541 7.99
93a -7.4862 107a -0.0698 8.7
94a -7.3378 108a 0.0997 4.81
95a -7.0906 110a 0.3946 1.25
97a -6.6806 109a 0.2843 2.11

101 singlet∆E (eV): 6.79Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3073 102a -0.8530 4.54
90a -8.3073 103a -0.6476 2.21
91a -8.2147 104a -0.4541 1.17
92a -8.1321 103a -0.6476 3.51
92a -8.1321 104a -0.4541 1.81
95a -7.0906 109a 0.2843 1.98
97a -6.6806 108a 0.0997 1.29
97a -6.6806 110a 0.3946 1.59
97a -6.6806 112a 0.6943 7.67
97a -6.6806 114a 0.7833 1.7

102 singlet∆E (eV): 6.80Osc. strength : 3.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3073 102a -0.8530 4.86
90a -8.3073 103a -0.6476 2.05
91a -8.2147 104a -0.4541 2.56
93a -7.4862 107a -0.0698 2.12
94a -7.3378 108a 0.0997 7.8
94a -7.3378 110a 0.3946 1.02
94a -7.3378 111a 0.6303 1.31
95a -7.0906 109a 0.2843 7.08
95a -7.0906 110a 0.3946 17.98
96a -6.9029 114a 0.7833 1.18

103 singlet∆E (eV): 6.80Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 101a -1.0714 13.35
90a -8.3073 102a -0.8530 7.87
91a -8.2147 104a -0.4541 3.2
92a -8.1321 103a -0.6476 10.05
92a -8.1321 104a -0.4541 5.8
92a -8.1321 105a -0.2883 2.76
93a -7.4862 107a -0.0698 1.17
94a -7.3378 108a 0.0997 11.04
96a -6.9029 114a 0.7833 1.61
97a -6.6806 114a 0.7833 1.71

104 singlet∆E (eV): 6.81Osc. strength : 1.26E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 101a -1.0714 12.41
91a -8.2147 103a -0.6476 2.83
91a -8.2147 105a -0.2883 1.33
92a -8.1321 103a -0.6476 7.46
92a -8.1321 104a -0.4541 8.49
92a -8.1321 105a -0.2883 1.95
93a -7.4862 107a -0.0698 1.95
94a -7.3378 108a 0.0997 9.95
95a -7.0906 106a -0.1670 1.03
95a -7.0906 109a 0.2843 3.45

105 singlet∆E (eV): 6.81Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3073 102a -0.8530 1.05
91a -8.2147 104a -0.4541 1.54
93a -7.4862 107a -0.0698 1.66
95a -7.0906 109a 0.2843 13.62
95a -7.0906 110a 0.3946 8.99
95a -7.0906 116a 0.9682 1.71
96a -6.9029 112a 0.6943 1.39
96a -6.9029 114a 0.7833 1.33
97a -6.6806 112a 0.6943 9.26
97a -6.6806 117a 1.0123 2.47

106 singlet∆E (eV): 6.82Osc. strength : 4.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 101a -1.0714 1.66
94a -7.3378 108a 0.0997 5.03
96a -6.9029 114a 0.7833 1.04
97a -6.6806 108a 0.0997 1.45
97a -6.6806 110a 0.3946 1.03
97a -6.6806 111a 0.6303 4.36
97a -6.6806 112a 0.6943 10.08
97a -6.6806 113a 0.7694 7.24
97a -6.6806 115a 0.9259 1.5
97a -6.6806 116a 0.9682 2.82

107 singlet∆E (eV): 6.85Osc. strength : 2.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3378 108a 0.0997 2.29
94a -7.3378 109a 0.2843 5.95
94a -7.3378 110a 0.3946 9.82
95a -7.0906 109a 0.2843 6.91
95a -7.0906 111a 0.6303 6.58
95a -7.0906 113a 0.7694 2.86
97a -6.6806 110a 0.3946 4.36
97a -6.6806 112a 0.6943 1.18
97a -6.6806 113a 0.7694 6.33
97a -6.6806 114a 0.7833 4.25

108 singlet∆E (eV): 6.85Osc. strength : 2.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3073 102a -0.8530 1.78
90a -8.3073 103a -0.6476 3.82
94a -7.3378 109a 0.2843 6.63
94a -7.3378 110a 0.3946 5.9
95a -7.0906 109a 0.2843 2.07
95a -7.0906 110a 0.3946 2.91
95a -7.0906 111a 0.6303 5.63
95a -7.0906 113a 0.7694 2.71
96a -6.9029 111a 0.6303 2.22
97a -6.6806 110a 0.3946 2.41

109 singlet∆E (eV): 6.88Osc. strength : 1.18E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3073 102a -0.8530 2.4
91a -8.2147 103a -0.6476 1.27
91a -8.2147 104a -0.4541 5.24
91a -8.2147 105a -0.2883 1.06
93a -7.4862 106a -0.1670 2.47
93a -7.4862 109a 0.2843 1.16
94a -7.3378 108a 0.0997 3.55
94a -7.3378 109a 0.2843 4.17
94a -7.3378 110a 0.3946 1.59
95a -7.0906 109a 0.2843 4.44

110 singlet∆E (eV): 6.88Osc. strength : 1.19E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 101a -1.0714 1.83
89a -8.4952 102a -0.8530 1.6
90a -8.3073 103a -0.6476 3.57
91a -8.2147 102a -0.8530 1.08
91a -8.2147 103a -0.6476 9.41
91a -8.2147 104a -0.4541 29.01
91a -8.2147 105a -0.2883 4.63
92a -8.1321 103a -0.6476 2.92
92a -8.1321 104a -0.4541 2.38
93a -7.4862 107a -0.0698 12.88

111 singlet∆E (eV): 6.89Osc. strength : 3.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 102a -0.8530 7.81
89a -8.4952 103a -0.6476 1.14
90a -8.3073 101a -1.0714 1.24
94a -7.3378 108a 0.0997 1.31
96a -6.9029 111a 0.6303 11.44
96a -6.9029 113a 0.7694 1.12
96a -6.9029 114a 0.7833 2.83
96a -6.9029 116a 0.9682 1.06
97a -6.6806 110a 0.3946 1.94
97a -6.6806 113a 0.7694 15.73

112 singlet∆E (eV): 6.90Osc. strength : 2.29E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3073 102a -0.8530 16.06
90a -8.3073 103a -0.6476 32.09
91a -8.2147 105a -0.2883 1.25
92a -8.1321 107a -0.0698 1.06
94a -7.3378 103a -0.6476 1
94a -7.3378 109a 0.2843 1.48
94a -7.3378 110a 0.3946 1.68
95a -7.0906 109a 0.2843 3.12
95a -7.0906 110a 0.3946 2.63
96a -6.9029 111a 0.6303 7.98

113 singlet∆E (eV): 6.90Osc. strength : 1.00E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 102a -0.8530 1.34
90a -8.3073 102a -0.8530 1.98
90a -8.3073 103a -0.6476 10.53
91a -8.2147 104a -0.4541 3.19
93a -7.4862 106a -0.1670 3.31
93a -7.4862 109a 0.2843 3.92
94a -7.3378 108a 0.0997 2.02
95a -7.0906 109a 0.2843 5.81
95a -7.0906 110a 0.3946 9.5
96a -6.9029 111a 0.6303 6.26

114 singlet∆E (eV): 6.92Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 102a -0.8530 57.43
89a -8.4952 103a -0.6476 4.36
90a -8.3073 101a -1.0714 5.41
90a -8.3073 103a -0.6476 1.08
91a -8.2147 104a -0.4541 2.33
91a -8.2147 105a -0.2883 1.63
93a -7.4862 107a -0.0698 1.79
94a -7.3378 109a 0.2843 1.14
96a -6.9029 114a 0.7833 1.19
98a -6.6619 113a 0.7694 2.68

115 singlet∆E (eV): 6.93Osc. strength : 5.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3073 103a -0.6476 3.43
91a -8.2147 105a -0.2883 2.04
93a -7.4862 105a -0.2883 1.26
93a -7.4862 108a 0.0997 4.59
95a -7.0906 109a 0.2843 3.43
95a -7.0906 110a 0.3946 2.1
96a -6.9029 111a 0.6303 3.04
96a -6.9029 112a 0.6943 31.93
96a -6.9029 114a 0.7833 1.01
96a -6.9029 115a 0.9259 2.18

116 singlet∆E (eV): 6.95Osc. strength : 1.60E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 103a -0.6476 1.99
91a -8.2147 107a -0.0698 3.09
93a -7.4862 104a -0.4541 3.43
93a -7.4862 105a -0.2883 5.27
93a -7.4862 108a 0.0997 40.78
93a -7.4862 111a 0.6303 1.84
93a -7.4862 112a 0.6943 2.66
96a -6.9029 106a -0.1670 1.23
96a -6.9029 107a -0.0698 2.09
96a -6.9029 111a 0.6303 1.91

117 singlet∆E (eV): 6.96Osc. strength : 3.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4862 108a 0.0997 6.56
94a -7.3378 110a 0.3946 1.06
95a -7.0906 109a 0.2843 1.84
95a -7.0906 110a 0.3946 1.49
96a -6.9029 110a 0.3946 1.02
96a -6.9029 111a 0.6303 4.76
96a -6.9029 114a 0.7833 23.57
96a -6.9029 116a 0.9682 1.11
97a -6.6806 114a 0.7833 6.09
98a -6.6619 111a 0.6303 3.08

118 singlet∆E (eV): 6.96Osc. strength : 1.77E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 102a -0.8530 2.5
89a -8.4952 103a -0.6476 3.17
90a -8.3073 103a -0.6476 1.8
90a -8.3073 105a -0.2883 1.14
91a -8.2147 106a -0.1670 2.17
91a -8.2147 107a -0.0698 1.64
92a -8.1321 105a -0.2883 1.19
93a -7.4862 104a -0.4541 2.48
93a -7.4862 105a -0.2883 3.85
93a -7.4862 108a 0.0997 6.11

119 singlet∆E (eV): 6.97Osc. strength : 5.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 102a -0.8530 3.57
89a -8.4952 103a -0.6476 1.92
91a -8.2147 105a -0.2883 1.28
93a -7.4862 108a 0.0997 6.58
96a -6.9029 111a 0.6303 1.97
96a -6.9029 114a 0.7833 4.42
97a -6.6806 111a 0.6303 3.99
97a -6.6806 112a 0.6943 3.3
97a -6.6806 113a 0.7694 3.79
97a -6.6806 114a 0.7833 1.7

120 singlet∆E (eV): 6.99Osc. strength : 1.04E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 103a -0.6476 1.39
91a -8.2147 103a -0.6476 7.66
91a -8.2147 104a -0.4541 1.13
91a -8.2147 105a -0.2883 39.81
91a -8.2147 107a -0.0698 1.02
92a -8.1321 104a -0.4541 4
92a -8.1321 105a -0.2883 19.26
93a -7.4862 107a -0.0698 4.32
93a -7.4862 110a 0.3946 2.39
96a -6.9029 113a 0.7694 1.2

121 singlet∆E (eV): 6.99Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9029 110a 0.3946 1.15
96a -6.9029 112a 0.6943 8.21
96a -6.9029 113a 0.7694 1.23
96a -6.9029 116a 0.9682 2.59
97a -6.6806 110a 0.3946 1.04
97a -6.6806 111a 0.6303 1.96
97a -6.6806 112a 0.6943 1.48
97a -6.6806 113a 0.7694 1.04
97a -6.6806 114a 0.7833 4.05
97a -6.6806 116a 0.9682 2.95

122 singlet∆E (eV): 7.00Osc. strength : 2.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.1321 106a -0.1670 1.76
93a -7.4862 109a 0.2843 2.97
95a -7.0906 110a 0.3946 1.08
97a -6.6806 111a 0.6303 2.59
97a -6.6806 112a 0.6943 12.71
97a -6.6806 113a 0.7694 1.44
97a -6.6806 114a 0.7833 9.5
97a -6.6806 116a 0.9682 7.67
97a -6.6806 117a 1.0123 11.52
98a -6.6619 111a 0.6303 2.05

123 singlet∆E (eV): 7.01Osc. strength : 3.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 103a -0.6476 1.1
93a -7.4862 105a -0.2883 1.04
93a -7.4862 106a -0.1670 6.41
93a -7.4862 107a -0.0698 1.62
93a -7.4862 109a 0.2843 40.48
93a -7.4862 110a 0.3946 2.56
93a -7.4862 114a 0.7833 1.81
94a -7.3378 108a 0.0997 1.57
94a -7.3378 109a 0.2843 3.8
94a -7.3378 110a 0.3946 2.87

124 singlet∆E (eV): 7.02Osc. strength : 5.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 103a -0.6476 11.05
91a -8.2147 107a -0.0698 1.34
93a -7.4862 105a -0.2883 1.04
93a -7.4862 108a 0.0997 3.93
94a -7.3378 110a 0.3946 1.69
96a -6.9029 111a 0.6303 1.61
96a -6.9029 112a 0.6943 9.11
96a -6.9029 114a 0.7833 1.06
96a -6.9029 116a 0.9682 1.26
97a -6.6806 113a 0.7694 1

125 singlet∆E (eV): 7.04Osc. strength : 7.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 102a -0.8530 1.64
89a -8.4952 103a -0.6476 3.18
90a -8.3073 104a -0.4541 6.33
91a -8.2147 106a -0.1670 2.63
91a -8.2147 107a -0.0698 1.09
93a -7.4862 104a -0.4541 4.05
93a -7.4862 105a -0.2883 5.7
93a -7.4862 108a 0.0997 9.35
93a -7.4862 109a 0.2843 4.24
94a -7.3378 109a 0.2843 9.59

126 singlet∆E (eV): 7.06Osc. strength : 5.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4862 109a 0.2843 1.31
94a -7.3378 110a 0.3946 1.66
95a -7.0906 112a 0.6943 1.24
96a -6.9029 111a 0.6303 8.74
96a -6.9029 114a 0.7833 14.69
97a -6.6806 111a 0.6303 5.39
97a -6.6806 112a 0.6943 1.1
97a -6.6806 113a 0.7694 4.44
97a -6.6806 114a 0.7833 24.27
97a -6.6806 115a 0.9259 1.01

127 singlet∆E (eV): 7.07Osc. strength : 9.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 103a -0.6476 13.38
90a -8.3073 104a -0.4541 1.81
92a -8.1321 104a -0.4541 1.16
92a -8.1321 105a -0.2883 1.12
92a -8.1321 106a -0.1670 2.35
93a -7.4862 107a -0.0698 1.3
93a -7.4862 109a 0.2843 1.14
93a -7.4862 110a 0.3946 1.33
94a -7.3378 109a 0.2843 5.62
96a -6.9029 111a 0.6303 7.77

128 singlet∆E (eV): 7.08Osc. strength : 3.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 103a -0.6476 8.37
90a -8.3073 104a -0.4541 1.39
91a -8.2147 104a -0.4541 1.6
91a -8.2147 105a -0.2883 3.62
92a -8.1321 104a -0.4541 5.61
92a -8.1321 105a -0.2883 7.62
92a -8.1321 106a -0.1670 2.68
95a -7.0906 115a 0.9259 1.24
96a -6.9029 111a 0.6303 7.63
96a -6.9029 112a 0.6943 3.26

129 singlet∆E (eV): 7.09Osc. strength : 2.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 102a -0.8530 1.07
89a -8.4952 103a -0.6476 17.95
91a -8.2147 104a -0.4541 3.35
91a -8.2147 105a -0.2883 11.68
92a -8.1321 104a -0.4541 14.04
92a -8.1321 105a -0.2883 28.13
93a -7.4862 110a 0.3946 2.1
94a -7.3378 110a 0.3946 1.06
99a -6.5123 120a 1.2969 2.9
100a -6.0359 122a 1.7309 4.49

130 singlet∆E (eV): 7.10Osc. strength : 3.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.2147 105a -0.2883 1.38
92a -8.1321 104a -0.4541 1.15
92a -8.1321 105a -0.2883 1.57
92a -8.1321 106a -0.1670 7.91
94a -7.3378 110a 0.3946 8.41
95a -7.0906 112a 0.6943 3
95a -7.0906 114a 0.7833 1.33
96a -6.9029 111a 0.6303 1.18
96a -6.9029 114a 0.7833 1.28
99a -6.5123 115a 0.9259 1.43

131 singlet∆E (eV): 7.11Osc. strength : 2.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 103a -0.6476 10.08
90a -8.3073 104a -0.4541 59.89
90a -8.3073 105a -0.2883 2.82
91a -8.2147 104a -0.4541 1.01
91a -8.2147 107a -0.0698 4.3
92a -8.1321 105a -0.2883 1.49
92a -8.1321 106a -0.1670 5.66
100a -6.0359 122a 1.7309 1.47

132 singlet∆E (eV): 7.12Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 103a -0.6476 2.35
90a -8.3073 104a -0.4541 4.41
92a -8.1321 106a -0.1670 25.12
94a -7.3378 109a 0.2843 3.6
94a -7.3378 110a 0.3946 1.21
95a -7.0906 112a 0.6943 1.71
96a -6.9029 113a 0.7694 9.59
96a -6.9029 114a 0.7833 1.07
96a -6.9029 115a 0.9259 1.09
99a -6.5123 116a 0.9682 3.13

133 singlet∆E (eV): 7.13Osc. strength : 3.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 103a -0.6476 5.68
90a -8.3073 104a -0.4541 9.82
92a -8.1321 106a -0.1670 30.54
93a -7.4862 109a 0.2843 2.09
94a -7.3378 109a 0.2843 7.6
94a -7.3378 110a 0.3946 5.3
95a -7.0906 112a 0.6943 2.01
95a -7.0906 113a 0.7694 2.18
96a -6.9029 113a 0.7694 7.98
99a -6.5123 116a 0.9682 1.39

134 singlet∆E (eV): 7.14Osc. strength : 9.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3378 109a 0.2843 10.86
94a -7.3378 110a 0.3946 12.92
94a -7.3378 115a 0.9259 1.19
95a -7.0906 111a 0.6303 16.09
95a -7.0906 112a 0.6943 2.35
96a -6.9029 112a 0.6943 1.1
99a -6.5123 115a 0.9259 2.96
99a -6.5123 118a 1.2210 2.21
99a -6.5123 119a 1.2754 17.68
100a -6.0359 122a 1.7309 2.08

135 singlet∆E (eV): 7.16Osc. strength : 7.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.1321 106a -0.1670 1.23
93a -7.4862 108a 0.0997 1.3
94a -7.3378 108a 0.0997 2.74
94a -7.3378 111a 0.6303 2.02
95a -7.0906 109a 0.2843 1.25
95a -7.0906 111a 0.6303 20.96
95a -7.0906 112a 0.6943 16.28
95a -7.0906 113a 0.7694 10.86
95a -7.0906 114a 0.7833 1.1
95a -7.0906 117a 1.0123 1.37

136 singlet∆E (eV): 7.20Osc. strength : 1.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.0906 112a 0.6943 1.87
95a -7.0906 113a 0.7694 2.05
95a -7.0906 114a 0.7833 9.5
95a -7.0906 117a 1.0123 5.16
99a -6.5123 115a 0.9259 1.39
99a -6.5123 118a 1.2210 4.6
99a -6.5123 120a 1.2969 16.86
99a -6.5123 121a 1.5962 1.06
100a -6.0359 121a 1.5962 2.09
100a -6.0359 122a 1.7309 29.72

137 singlet∆E (eV): 7.21Osc. strength : 5.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.2147 106a -0.1670 1.12
94a -7.3378 109a 0.2843 4.62
95a -7.0906 111a 0.6303 3.54
95a -7.0906 112a 0.6943 2.93
95a -7.0906 117a 1.0123 1.91
96a -6.9029 116a 0.9682 1.18
97a -6.6806 112a 0.6943 3.13
97a -6.6806 113a 0.7694 2.46
97a -6.6806 115a 0.9259 15.03
97a -6.6806 116a 0.9682 2.86

138 singlet∆E (eV): 7.22Osc. strength : 9.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 104a -0.4541 1.94
91a -8.2147 106a -0.1670 1.07
92a -8.1321 106a -0.1670 1.24
94a -7.3378 108a 0.0997 1.2
94a -7.3378 109a 0.2843 1.67
94a -7.3378 115a 0.9259 1.18
95a -7.0906 112a 0.6943 4.02
95a -7.0906 116a 0.9682 4.85
95a -7.0906 117a 1.0123 6.28
96a -6.9029 113a 0.7694 1.01

139 singlet∆E (eV): 7.22Osc. strength : 3.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.2147 106a -0.1670 4.51
92a -8.1321 107a -0.0698 1.52
94a -7.3378 111a 0.6303 1.46
94a -7.3378 115a 0.9259 1.07
95a -7.0906 112a 0.6943 2.15
95a -7.0906 114a 0.7833 3.47
95a -7.0906 117a 1.0123 1.88
96a -6.9029 112a 0.6943 2.4
96a -6.9029 115a 0.9259 2.5
96a -6.9029 116a 0.9682 5.4

140 singlet∆E (eV): 7.23Osc. strength : 6.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 104a -0.4541 17.03
89a -8.4952 105a -0.2883 4.3
90a -8.3073 103a -0.6476 1.72
90a -8.3073 105a -0.2883 7.9
91a -8.2147 107a -0.0698 7.76
92a -8.1321 107a -0.0698 9.51
94a -7.3378 109a 0.2843 1.63
94a -7.3378 111a 0.6303 1.66
95a -7.0906 111a 0.6303 4.31
95a -7.0906 112a 0.6943 1.98

141 singlet∆E (eV): 7.24Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 104a -0.4541 5.73
90a -8.3073 105a -0.2883 8.75
91a -8.2147 106a -0.1670 2.74
91a -8.2147 107a -0.0698 1.68
92a -8.1321 107a -0.0698 4.22
94a -7.3378 109a 0.2843 3.55
95a -7.0906 111a 0.6303 7.11
95a -7.0906 112a 0.6943 4.35
95a -7.0906 113a 0.7694 1.77
95a -7.0906 116a 0.9682 3.34

142 singlet∆E (eV): 7.25Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 104a -0.4541 11.91
89a -8.4952 105a -0.2883 1.62
90a -8.3073 105a -0.2883 1.59
92a -8.1321 107a -0.0698 1.22
94a -7.3378 110a 0.3946 1.31
94a -7.3378 111a 0.6303 2.66
95a -7.0906 112a 0.6943 5.08
95a -7.0906 114a 0.7833 5.75
95a -7.0906 115a 0.9259 2.07
95a -7.0906 116a 0.9682 1.79

143 singlet∆E (eV): 7.25Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 104a -0.4541 1.66
90a -8.3073 105a -0.2883 18.3
91a -8.2147 106a -0.1670 14.08
91a -8.2147 107a -0.0698 1.29
94a -7.3378 111a 0.6303 1.16
95a -7.0906 111a 0.6303 3.02
95a -7.0906 112a 0.6943 9.03
95a -7.0906 113a 0.7694 1.55
95a -7.0906 114a 0.7833 1.82
95a -7.0906 115a 0.9259 1.95

144 singlet∆E (eV): 7.26Osc. strength : 1.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 104a -0.4541 2.63
91a -8.2147 106a -0.1670 13.97
91a -8.2147 107a -0.0698 1.43
95a -7.0906 115a 0.9259 2.66
95a -7.0906 116a 0.9682 3.3
95a -7.0906 117a 1.0123 1.87
96a -6.9029 115a 0.9259 2.58
96a -6.9029 117a 1.0123 28.92
96a -6.9029 118a 1.2210 2.71
97a -6.6806 116a 0.9682 4.62

145 singlet∆E (eV): 7.27Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 104a -0.4541 6.49
90a -8.3073 105a -0.2883 3.29
90a -8.3073 106a -0.1670 3.28
94a -7.3378 111a 0.6303 5.81
94a -7.3378 112a 0.6943 2.45
94a -7.3378 114a 0.7833 1.34
94a -7.3378 115a 0.9259 1.4
95a -7.0906 112a 0.6943 2.06
95a -7.0906 115a 0.9259 5.19
95a -7.0906 116a 0.9682 2.94

146 singlet∆E (eV): 7.28Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 104a -0.4541 4.1
91a -8.2147 106a -0.1670 2.89
94a -7.3378 110a 0.3946 4.22
94a -7.3378 113a 0.7694 1.52
94a -7.3378 116a 0.9682 2.08
95a -7.0906 112a 0.6943 1.38
95a -7.0906 113a 0.7694 15.1
95a -7.0906 115a 0.9259 2.38
95a -7.0906 116a 0.9682 6.98
95a -7.0906 117a 1.0123 1.33

147 singlet∆E (eV): 7.28Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3073 105a -0.2883 7.88
91a -8.2147 106a -0.1670 1.08
91a -8.2147 107a -0.0698 2.08
94a -7.3378 112a 0.6943 1.92
94a -7.3378 115a 0.9259 2.9
95a -7.0906 112a 0.6943 3.84
95a -7.0906 113a 0.7694 3.13
95a -7.0906 115a 0.9259 3.03
95a -7.0906 116a 0.9682 2.28
96a -6.9029 112a 0.6943 3.23

148 singlet∆E (eV): 7.29Osc. strength : 2.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 104a -0.4541 1.86
90a -8.3073 105a -0.2883 2.5
90a -8.3073 106a -0.1670 6.34
91a -8.2147 106a -0.1670 4.57
91a -8.2147 107a -0.0698 10.45
92a -8.1321 107a -0.0698 6.68
94a -7.3378 111a 0.6303 3.83
95a -7.0906 110a 0.3946 1.12
95a -7.0906 117a 1.0123 6.1
95a -7.0906 118a 1.2210 1.18

149 singlet∆E (eV): 7.30Osc. strength : 4.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 104a -0.4541 2.56
90a -8.3073 105a -0.2883 8.63
90a -8.3073 106a -0.1670 3.46
91a -8.2147 106a -0.1670 2.19
91a -8.2147 107a -0.0698 3.03
94a -7.3378 110a 0.3946 2.99
94a -7.3378 112a 0.6943 6.9
95a -7.0906 110a 0.3946 1.92
95a -7.0906 112a 0.6943 2.02
95a -7.0906 113a 0.7694 9.78

150 singlet∆E (eV): 7.31Osc. strength : 2.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 104a -0.4541 1.74
89a -8.4952 108a 0.0997 5.33
90a -8.3073 105a -0.2883 2.75
90a -8.3073 106a -0.1670 37
90a -8.3073 107a -0.0698 3.44
94a -7.3378 112a 0.6943 2.77
95a -7.0906 110a 0.3946 1.56
95a -7.0906 115a 0.9259 2.31
95a -7.0906 116a 0.9682 3.5
96a -6.9029 115a 0.9259 3.88

151 singlet∆E (eV): 7.31Osc. strength : 1.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 108a 0.0997 1.03
90a -8.3073 106a -0.1670 8.83
91a -8.2147 106a -0.1670 2
91a -8.2147 107a -0.0698 1.11
93a -7.4862 111a 0.6303 1.93
93a -7.4862 114a 0.7833 1.77
94a -7.3378 110a 0.3946 4.1
95a -7.0906 112a 0.6943 1.65
95a -7.0906 113a 0.7694 12.29
95a -7.0906 114a 0.7833 14.5

152 singlet∆E (eV): 7.31Osc. strength : 4.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 104a -0.4541 17.02
90a -8.3073 106a -0.1670 1.48
91a -8.2147 106a -0.1670 1.62
91a -8.2147 107a -0.0698 7.41
93a -7.4862 110a 0.3946 1.42
94a -7.3378 111a 0.6303 1.07
95a -7.0906 116a 0.9682 1.41
95a -7.0906 117a 1.0123 3.02
96a -6.9029 117a 1.0123 1.91
97a -6.6806 113a 0.7694 2.06

153 singlet∆E (eV): 7.33Osc. strength : 1.54E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 104a -0.4541 5.79
89a -8.4952 106a -0.1670 1.28
90a -8.3073 104a -0.4541 1.87
90a -8.3073 105a -0.2883 16.92
90a -8.3073 106a -0.1670 1.9
91a -8.2147 106a -0.1670 7.57
92a -8.1321 107a -0.0698 27.12
93a -7.4862 104a -0.4541 2.11
93a -7.4862 105a -0.2883 1.68
95a -7.0906 112a 0.6943 1.25

154 singlet∆E (eV): 7.34Osc. strength : 6.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3073 105a -0.2883 1.58
91a -8.2147 106a -0.1670 1.24
91a -8.2147 107a -0.0698 1.54
93a -7.4862 110a 0.3946 3.09
94a -7.3378 111a 0.6303 3.65
95a -7.0906 112a 0.6943 1.12
95a -7.0906 115a 0.9259 2.6
95a -7.0906 117a 1.0123 1.44
96a -6.9029 115a 0.9259 2.15
96a -6.9029 117a 1.0123 6.68

155 singlet∆E (eV): 7.35Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 105a -0.2883 1.27
90a -8.3073 106a -0.1670 1.66
91a -8.2147 106a -0.1670 4.6
93a -7.4862 109a 0.2843 1.08
93a -7.4862 110a 0.3946 12
94a -7.3378 111a 0.6303 1.73
94a -7.3378 113a 0.7694 5.61
95a -7.0906 116a 0.9682 1.2
95a -7.0906 118a 1.2210 1.79
96a -6.9029 113a 0.7694 1.07

156 singlet∆E (eV): 7.36Osc. strength : 7.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4862 111a 0.6303 1.13
95a -7.0906 115a 0.9259 2.17
96a -6.9029 113a 0.7694 1.11
96a -6.9029 116a 0.9682 10.51
96a -6.9029 119a 1.2754 1.06
97a -6.6806 112a 0.6943 1.59
97a -6.6806 114a 0.7833 1.1
97a -6.6806 115a 0.9259 2.71
97a -6.6806 116a 0.9682 2.21
97a -6.6806 118a 1.2210 6.5

157 singlet∆E (eV): 7.37Osc. strength : 3.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 104a -0.4541 1.43
92a -8.1321 107a -0.0698 4.38
93a -7.4862 109a 0.2843 3.76
93a -7.4862 110a 0.3946 16.27
94a -7.3378 111a 0.6303 2.36
94a -7.3378 113a 0.7694 2.38
94a -7.3378 114a 0.7833 1.65
94a -7.3378 115a 0.9259 1.01
95a -7.0906 113a 0.7694 1.02
95a -7.0906 114a 0.7833 4.91

158 singlet∆E (eV): 7.38Osc. strength : 3.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 105a -0.2883 1.7
89a -8.4952 106a -0.1670 1.81
90a -8.3073 106a -0.1670 1.6
90a -8.3073 107a -0.0698 2.82
90a -8.3073 108a 0.0997 1.52
93a -7.4862 108a 0.0997 1.16
93a -7.4862 110a 0.3946 11.2
93a -7.4862 111a 0.6303 4.59
93a -7.4862 114a 0.7833 2.94
94a -7.3378 111a 0.6303 13.55

159 singlet∆E (eV): 7.38Osc. strength : 7.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3073 106a -0.1670 1.58
90a -8.3073 107a -0.0698 1.95
91a -8.2147 107a -0.0698 3.2
92a -8.1321 107a -0.0698 3.02
93a -7.4862 109a 0.2843 1.72
93a -7.4862 110a 0.3946 14.33
94a -7.3378 111a 0.6303 3.91
94a -7.3378 112a 0.6943 1.21
96a -6.9029 115a 0.9259 4.85
96a -6.9029 116a 0.9682 1.34

160 singlet∆E (eV): 7.39Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 104a -0.4541 1.01
89a -8.4952 106a -0.1670 5.81
89a -8.4952 107a -0.0698 1.37
90a -8.3073 108a 0.0997 5.12
93a -7.4862 108a 0.0997 1.11
93a -7.4862 109a 0.2843 1.55
93a -7.4862 110a 0.3946 2.78
93a -7.4862 111a 0.6303 10.46
93a -7.4862 112a 0.6943 4.22
93a -7.4862 113a 0.7694 2.14

161 singlet∆E (eV): 7.40Osc. strength : 1.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3378 111a 0.6303 6.97
94a -7.3378 112a 0.6943 12.01
94a -7.3378 113a 0.7694 5.84
94a -7.3378 115a 0.9259 1.76
94a -7.3378 116a 0.9682 2.92
94a -7.3378 117a 1.0123 4.29
94a -7.3378 118a 1.2210 1.89
95a -7.0906 115a 0.9259 6.03
96a -6.9029 115a 0.9259 7.34
96a -6.9029 116a 0.9682 3.91

162 singlet∆E (eV): 7.40Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3073 106a -0.1670 1.86
94a -7.3378 111a 0.6303 4.59
95a -7.0906 117a 1.0123 1.65
96a -6.9029 115a 0.9259 11.21
96a -6.9029 116a 0.9682 2.08
96a -6.9029 117a 1.0123 2.92
97a -6.6806 114a 0.7833 1.08
97a -6.6806 120a 1.2969 15.15
98a -6.6619 120a 1.2969 13.59
99a -6.5123 121a 1.5962 1.79

163 singlet∆E (eV): 7.41Osc. strength : 7.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 105a -0.2883 1.95
89a -8.4952 106a -0.1670 2.19
90a -8.3073 108a 0.0997 1.49
91a -8.2147 106a -0.1670 3.68
91a -8.2147 107a -0.0698 5.62
92a -8.1321 107a -0.0698 8.53
93a -7.4862 105a -0.2883 1.3
93a -7.4862 114a 0.7833 1.01
94a -7.3378 113a 0.7694 6.53
95a -7.0906 114a 0.7833 2.88

164 singlet∆E (eV): 7.42Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.2147 107a -0.0698 1.2
92a -8.1321 107a -0.0698 1.47
97a -6.6806 115a 0.9259 2.44
97a -6.6806 119a 1.2754 22.61
97a -6.6806 120a 1.2969 22.44
97a -6.6806 123a 1.8013 1.91
98a -6.6619 114a 0.7833 4.76
98a -6.6619 115a 0.9259 3.99
98a -6.6619 119a 1.2754 9.31
98a -6.6619 120a 1.2969 4.26

165 singlet∆E (eV): 7.42Osc. strength : 6.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 104a -0.4541 1.03
89a -8.4952 105a -0.2883 8.58
89a -8.4952 106a -0.1670 6.06
90a -8.3073 107a -0.0698 1.71
90a -8.3073 108a 0.0997 3.25
93a -7.4862 114a 0.7833 1.25
94a -7.3378 111a 0.6303 1.79
94a -7.3378 113a 0.7694 3.74
95a -7.0906 114a 0.7833 2.49
95a -7.0906 116a 0.9682 1.27

166 singlet∆E (eV): 7.43Osc. strength : 8.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 106a -0.1670 2.63
90a -8.3073 104a -0.4541 1.27
90a -8.3073 108a 0.0997 1.09
91a -8.2147 106a -0.1670 2.04
91a -8.2147 107a -0.0698 16.82
92a -8.1321 107a -0.0698 12.67
93a -7.4862 105a -0.2883 1.69
93a -7.4862 112a 0.6943 1.86
93a -7.4862 114a 0.7833 5.32
94a -7.3378 113a 0.7694 4.47

167 singlet∆E (eV): 7.43Osc. strength : 5.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 105a -0.2883 7.09
89a -8.4952 106a -0.1670 16.09
89a -8.4952 107a -0.0698 3.04
90a -8.3073 108a 0.0997 10.11
91a -8.2147 107a -0.0698 2.92
93a -7.4862 111a 0.6303 5.01
93a -7.4862 112a 0.6943 1.1
93a -7.4862 113a 0.7694 1.14
93a -7.4862 114a 0.7833 8.4
93a -7.4862 116a 0.9682 2.14

168 singlet∆E (eV): 7.44Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 104a -0.4541 6.49
89a -8.4952 105a -0.2883 46.16
90a -8.3073 107a -0.0698 1.05
93a -7.4862 110a 0.3946 6.19
93a -7.4862 111a 0.6303 1.01
94a -7.3378 112a 0.6943 1.29
94a -7.3378 114a 0.7833 1.09
94a -7.3378 117a 1.0123 1.4
95a -7.0906 114a 0.7833 1.54
95a -7.0906 118a 1.2210 1.42

169 singlet∆E (eV): 7.45Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3073 107a -0.0698 1.8
93a -7.4862 111a 0.6303 1.15
93a -7.4862 114a 0.7833 1.65
94a -7.3378 113a 0.7694 4.94
94a -7.3378 117a 1.0123 4.62
95a -7.0906 112a 0.6943 1.13
95a -7.0906 115a 0.9259 1.33
96a -6.9029 112a 0.6943 1.23
96a -6.9029 116a 0.9682 3.81
96a -6.9029 117a 1.0123 2.28

170 singlet∆E (eV): 7.46Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 105a -0.2883 6.19
89a -8.4952 106a -0.1670 7.46
90a -8.3073 107a -0.0698 3.65
90a -8.3073 108a 0.0997 3.2
92a -8.1321 107a -0.0698 3.21
93a -7.4862 108a 0.0997 1.04
93a -7.4862 112a 0.6943 10.89
93a -7.4862 114a 0.7833 8.05
93a -7.4862 115a 0.9259 1.3
93a -7.4862 116a 0.9682 3.16

171 singlet∆E (eV): 7.46Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 106a -0.1670 1.71
93a -7.4862 111a 0.6303 2.77
93a -7.4862 112a 0.6943 1.24
95a -7.0906 114a 0.7833 1.97
95a -7.0906 116a 0.9682 1.42
95a -7.0906 117a 1.0123 1.15
96a -6.9029 118a 1.2210 3.7
97a -6.6806 119a 1.2754 16.96
97a -6.6806 120a 1.2969 15.68
98a -6.6619 118a 1.2210 1.67

172 singlet∆E (eV): 7.47Osc. strength : 2.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 106a -0.1670 1.65
90a -8.3073 107a -0.0698 12.82
93a -7.4862 108a 0.0997 2.18
93a -7.4862 111a 0.6303 2.56
93a -7.4862 112a 0.6943 14.38
93a -7.4862 114a 0.7833 9.3
93a -7.4862 115a 0.9259 1.84
95a -7.0906 116a 0.9682 3.64
96a -6.9029 118a 1.2210 3.68
97a -6.6806 119a 1.2754 2.35

173 singlet∆E (eV): 7.49Osc. strength : 9.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3073 106a -0.1670 5.74
90a -8.3073 107a -0.0698 31.85
93a -7.4862 111a 0.6303 5.4
93a -7.4862 112a 0.6943 4.22
93a -7.4862 113a 0.7694 1.65
94a -7.3378 111a 0.6303 1.49
94a -7.3378 112a 0.6943 8.9
94a -7.3378 114a 0.7833 1.72
95a -7.0906 112a 0.6943 1.61
95a -7.0906 114a 0.7833 1.99

174 singlet∆E (eV): 7.50Osc. strength : 5.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3073 106a -0.1670 2.15
90a -8.3073 107a -0.0698 22.65
93a -7.4862 110a 0.3946 2.15
93a -7.4862 111a 0.6303 5.77
93a -7.4862 112a 0.6943 2.37
94a -7.3378 111a 0.6303 1.05
94a -7.3378 112a 0.6943 2.49
94a -7.3378 114a 0.7833 2.71
95a -7.0906 111a 0.6303 1.18
95a -7.0906 116a 0.9682 2.64

175 singlet∆E (eV): 7.52Osc. strength : 3.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3073 107a -0.0698 1.62
93a -7.4862 114a 0.7833 2.23
94a -7.3378 112a 0.6943 1.04
94a -7.3378 113a 0.7694 1.13
94a -7.3378 114a 0.7833 4.33
94a -7.3378 115a 0.9259 1.19
94a -7.3378 117a 1.0123 4.25
95a -7.0906 111a 0.6303 1.22
95a -7.0906 112a 0.6943 1.22
95a -7.0906 115a 0.9259 1.8

176 singlet∆E (eV): 7.53Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4862 111a 0.6303 1.26
93a -7.4862 112a 0.6943 2.81
93a -7.4862 114a 0.7833 1.82
94a -7.3378 113a 0.7694 1.12
94a -7.3378 114a 0.7833 4.17
94a -7.3378 117a 1.0123 3.54
95a -7.0906 115a 0.9259 1.04
95a -7.0906 116a 0.9682 3.04
95a -7.0906 117a 1.0123 2.68
95a -7.0906 118a 1.2210 1.05

177 singlet∆E (eV): 7.55Osc. strength : 4.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3378 111a 0.6303 2.61
94a -7.3378 112a 0.6943 6.01
94a -7.3378 113a 0.7694 4.42
94a -7.3378 114a 0.7833 4.36
94a -7.3378 115a 0.9259 2.21
94a -7.3378 116a 0.9682 1.27
94a -7.3378 117a 1.0123 6.7
95a -7.0906 114a 0.7833 1.45
95a -7.0906 115a 0.9259 1.3
95a -7.0906 117a 1.0123 2.32

178 singlet∆E (eV): 7.56Osc. strength : 8.01E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.1321 108a 0.0997 3.61
93a -7.4862 111a 0.6303 1.89
94a -7.3378 111a 0.6303 1.7
94a -7.3378 112a 0.6943 3.35
94a -7.3378 113a 0.7694 4.58
94a -7.3378 114a 0.7833 1.66
94a -7.3378 115a 0.9259 1.49
95a -7.0906 114a 0.7833 2.55
95a -7.0906 115a 0.9259 1.13
95a -7.0906 120a 1.2969 1.26

179 singlet∆E (eV): 7.56Osc. strength : 9.22E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4862 111a 0.6303 9.01
93a -7.4862 112a 0.6943 15.19
93a -7.4862 113a 0.7694 3.33
93a -7.4862 114a 0.7833 13.24
93a -7.4862 116a 0.9682 6.78
94a -7.3378 111a 0.6303 4.41
94a -7.3378 113a 0.7694 1.47
94a -7.3378 114a 0.7833 11.77
96a -6.9029 120a 1.2969 1.09
97a -6.6806 121a 1.5962 1.58

180 singlet∆E (eV): 7.58Osc. strength : 4.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.1321 108a 0.0997 1.86
93a -7.4862 112a 0.6943 2.17
93a -7.4862 114a 0.7833 4.53
94a -7.3378 113a 0.7694 3.84
96a -6.9029 116a 0.9682 2.12
96a -6.9029 118a 1.2210 3.78
96a -6.9029 119a 1.2754 5.16
96a -6.9029 120a 1.2969 9.87
96a -6.9029 121a 1.5962 1.47
98a -6.6619 121a 1.5962 1.09

181 singlet∆E (eV): 7.58Osc. strength : 3.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.1321 108a 0.0997 7.47
93a -7.4862 111a 0.6303 1.02
93a -7.4862 112a 0.6943 4.15
93a -7.4862 113a 0.7694 1.37
93a -7.4862 114a 0.7833 7.03
93a -7.4862 116a 0.9682 1.55
94a -7.3378 117a 1.0123 1.9
95a -7.0906 116a 0.9682 1.62
95a -7.0906 117a 1.0123 1.42
96a -6.9029 116a 0.9682 1.46

182 singlet∆E (eV): 7.60Osc. strength : 6.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5940 103a -0.6476 1.26
88a -9.5940 104a -0.4541 26.92
88a -9.5940 105a -0.2883 14.12
92a -8.1321 108a 0.0997 35.11
96a -6.9029 119a 1.2754 1.07
96a -6.9029 120a 1.2969 4.69

183 singlet∆E (eV): 7.60Osc. strength : 3.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5940 103a -0.6476 1.23
88a -9.5940 104a -0.4541 23.11
88a -9.5940 105a -0.2883 12.09
92a -8.1321 108a 0.0997 26.19
94a -7.3378 114a 0.7833 4.7
94a -7.3378 116a 0.9682 2.76
94a -7.3378 117a 1.0123 5.93
96a -6.9029 119a 1.2754 1.06
96a -6.9029 120a 1.2969 4.32

184 singlet∆E (eV): 7.61Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5940 104a -0.4541 8.72
88a -9.5940 105a -0.2883 4.8
92a -8.1321 108a 0.0997 5.7
93a -7.4862 112a 0.6943 2.08
93a -7.4862 114a 0.7833 3.24
94a -7.3378 109a 0.2843 1.42
94a -7.3378 114a 0.7833 18.59
94a -7.3378 116a 0.9682 8.87
94a -7.3378 117a 1.0123 18.94
95a -7.0906 119a 1.2754 1.55

185 singlet∆E (eV): 7.62Osc. strength : 2.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3378 114a 0.7833 1.02
96a -6.9029 118a 1.2210 2.12
96a -6.9029 119a 1.2754 5.4
99a -6.5123 121a 1.5962 8.55
99a -6.5123 122a 1.7309 10.8
100a -6.0359 128a 2.2385 11.13
100a -6.0359 129a 2.3185 28.92
100a -6.0359 130a 2.3417 6.78
100a -6.0359 131a 2.4446 1.58
100a -6.0359 132a 2.4749 1.07

186 singlet∆E (eV): 7.63Osc. strength : 4.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3378 114a 0.7833 3.44
95a -7.0906 116a 0.9682 1.32
97a -6.6806 117a 1.0123 1.21
97a -6.6806 118a 1.2210 1.68
97a -6.6806 121a 1.5962 5.19
97a -6.6806 124a 1.8984 3.1
97a -6.6806 129a 2.3185 1.35
98a -6.6619 121a 1.5962 7.83
98a -6.6619 124a 1.8984 2.66
99a -6.5123 121a 1.5962 1.29

187 singlet∆E (eV): 7.64Osc. strength : 1.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4862 113a 0.7694 1.43
94a -7.3378 113a 0.7694 1.23
94a -7.3378 117a 1.0123 1.31
95a -7.0906 117a 1.0123 1.08
96a -6.9029 117a 1.0123 1.26
96a -6.9029 119a 1.2754 1.36
97a -6.6806 117a 1.0123 1.71
97a -6.6806 119a 1.2754 2.13
97a -6.6806 121a 1.5962 14.85
97a -6.6806 122a 1.7309 1.1

188 singlet∆E (eV): 7.65Osc. strength : 6.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 107a -0.0698 4.58
91a -8.2147 108a 0.0997 1.34
93a -7.4862 111a 0.6303 2.85
93a -7.4862 113a 0.7694 5.29
93a -7.4862 114a 0.7833 1.19
94a -7.3378 112a 0.6943 2.38
94a -7.3378 113a 0.7694 11.43
94a -7.3378 115a 0.9259 1.52
95a -7.0906 115a 0.9259 1.88
95a -7.0906 117a 1.0123 1.41

189 singlet∆E (eV): 7.66Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 106a -0.1670 16.33
89a -8.4952 107a -0.0698 52.1
90a -8.3073 108a 0.0997 2.47
93a -7.4862 111a 0.6303 2.83
93a -7.4862 113a 0.7694 4.21
94a -7.3378 112a 0.6943 1.1
94a -7.3378 117a 1.0123 1.26
99a -6.5123 122a 1.7309 1.24
99a -6.5123 123a 1.8013 1.25
100a -6.0359 129a 2.3185 3.09

190 singlet∆E (eV): 7.67Osc. strength : 7.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 106a -0.1670 3.23
89a -8.4952 107a -0.0698 5.92
91a -8.2147 108a 0.0997 22.68
93a -7.4862 111a 0.6303 9.52
93a -7.4862 113a 0.7694 16.2
93a -7.4862 116a 0.9682 1.19
94a -7.3378 114a 0.7833 1.89
95a -7.0906 116a 0.9682 1.02
95a -7.0906 118a 1.2210 2.23
99a -6.5123 122a 1.7309 2.17

191 singlet∆E (eV): 7.68Osc. strength : 7.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3073 108a 0.0997 1.27
91a -8.2147 106a -0.1670 1.69
91a -8.2147 108a 0.0997 52.89
91a -8.2147 111a 0.6303 1.49
93a -7.4862 111a 0.6303 6.65
93a -7.4862 112a 0.6943 1.3
93a -7.4862 113a 0.7694 11.1
99a -6.5123 123a 1.8013 3.37
100a -6.0359 129a 2.3185 1.02
100a -6.0359 130a 2.3417 1.02

192 singlet∆E (eV): 7.69Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4952 106a -0.1670 1.39
89a -8.4952 107a -0.0698 2.56
93a -7.4862 111a 0.6303 3.19
93a -7.4862 113a 0.7694 14.71
93a -7.4862 114a 0.7833 1.86
94a -7.3378 112a 0.6943 4.77
94a -7.3378 115a 0.9259 11.46
94a -7.3378 116a 0.9682 1.43
94a -7.3378 117a 1.0123 1.69
95a -7.0906 115a 0.9259 7.61

193 singlet∆E (eV): 7.71Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.2147 108a 0.0997 4.02
97a -6.6806 119a 1.2754 4.15
97a -6.6806 120a 1.2969 1.68
97a -6.6806 121a 1.5962 1.21
97a -6.6806 123a 1.8013 8.55
97a -6.6806 124a 1.8984 3.47
97a -6.6806 129a 2.3185 1.49
98a -6.6619 119a 1.2754 2.71
98a -6.6619 120a 1.2969 1.97
98a -6.6619 121a 1.5962 4.39

194 singlet∆E (eV): 7.72Osc. strength : 6.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.1321 109a 0.2843 1.73
96a -6.9029 119a 1.2754 2
96a -6.9029 120a 1.2969 1.02
96a -6.9029 122a 1.7309 1.48
97a -6.6806 119a 1.2754 1.21
97a -6.6806 123a 1.8013 5.37
97a -6.6806 124a 1.8984 1.46
98a -6.6619 119a 1.2754 1.27
98a -6.6619 121a 1.5962 1.24
98a -6.6619 123a 1.8013 6.59

195 singlet∆E (eV): 7.74Osc. strength : 4.60E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.1321 110a 0.3946 1.53
94a -7.3378 113a 0.7694 2.16
94a -7.3378 115a 0.9259 9.97
94a -7.3378 116a 0.9682 1.89
94a -7.3378 117a 1.0123 2.67
95a -7.0906 115a 0.9259 4.82
95a -7.0906 117a 1.0123 1.24
95a -7.0906 118a 1.2210 5.01
95a -7.0906 119a 1.2754 1.2
96a -6.9029 119a 1.2754 1.46

196 singlet∆E (eV): 7.76Osc. strength : 2.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.1321 106a -0.1670 2.63
92a -8.1321 109a 0.2843 12.39
92a -8.1321 110a 0.3946 13.65
92a -8.1321 113a 0.7694 1.12
93a -7.4862 113a 0.7694 1.31
94a -7.3378 113a 0.7694 3.6
94a -7.3378 116a 0.9682 1.2
94a -7.3378 117a 1.0123 3.03
95a -7.0906 115a 0.9259 1.64
95a -7.0906 118a 1.2210 10.15

197 singlet∆E (eV): 7.76Osc. strength : 2.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5940 101a -1.0714 2.8
88a -9.5940 107a -0.0698 2.04
91a -8.2147 106a -0.1670 1.88
92a -8.1321 106a -0.1670 3.15
92a -8.1321 107a -0.0698 1.4
92a -8.1321 109a 0.2843 14.78
92a -8.1321 110a 0.3946 24.68
92a -8.1321 113a 0.7694 1.72
94a -7.3378 113a 0.7694 1.64
94a -7.3378 115a 0.9259 4.05

198 singlet∆E (eV): 7.78Osc. strength : 8.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5940 101a -1.0714 51
88a -9.5940 102a -0.8530 1.06
88a -9.5940 106a -0.1670 9.18
88a -9.5940 107a -0.0698 23.46
88a -9.5940 110a 0.3946 1.1
92a -8.1321 109a 0.2843 1.62
92a -8.1321 110a 0.3946 1.05

199 singlet∆E (eV): 7.79Osc. strength : 8.00E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4862 116a 0.9682 1.03
94a -7.3378 111a 0.6303 1.37
94a -7.3378 113a 0.7694 1.96
94a -7.3378 115a 0.9259 3.24
94a -7.3378 116a 0.9682 31.49
94a -7.3378 117a 1.0123 4.03
95a -7.0906 113a 0.7694 1.26
95a -7.0906 115a 0.9259 4.07
95a -7.0906 116a 0.9682 5.64
95a -7.0906 119a 1.2754 1.6

200 singlet∆E (eV): 7.80Osc. strength : 6.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3378 115a 0.9259 2.8
94a -7.3378 116a 0.9682 5.79
94a -7.3378 119a 1.2754 1.04
94a -7.3378 120a 1.2969 1.08
95a -7.0906 119a 1.2754 25.78
95a -7.0906 120a 1.2969 7.18
96a -6.9029 121a 1.5962 8.53
96a -6.9029 122a 1.7309 3.94
97a -6.6806 121a 1.5962 3.51
97a -6.6806 122a 1.7309 5.55

Final results

Total Energy -1953.391118 Eh
Final Single Point Energy -1953.29684132
CPCM Dielectric -0.06012237 Eh
Nuclear Repulsion 2658.1090849 Eh

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