GENERAL INFO

Title: /Principal_dataset/3i 3i-f_water__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328705
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C13H12N6O2S3
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 C21 1.664452
S2 C19 1.664151
H3 C11 1.080611
N4 C22 1.325550
N4 H29 1.022860
N4 H28 1.007700
N5 H30 1.017490
N5 H31 1.008677
N5 C16 1.330779
O6 C25 1.243397
O7 C15 1.241522
C8 C12 1.505849
C8 C14 1.511678
C8 H34 1.094314
C8 C24 1.506903
C9 C10 1.419799
C9 C11 1.361237
C9 H35 1.082657
C10 C12 1.363632
C10 H36 1.082318
C11 S13 1.709670
C12 S13 1.719912
C14 C15 1.412260
C14 C16 1.387122
C15 N17 1.393030
C16 N18 1.369051
N17 C19 1.344303
N17 H33 1.011863
N18 C19 1.352493
N18 H27 1.011959
N20 C22 1.372320
N20 H26 1.012127
N20 C21 1.351584
C21 N23 1.345605
C22 C24 1.385733
N23 C25 1.391300
N23 H32 1.011855
C24 C25 1.412786

Solvation input

CPCM Dielectric -0.07052815Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2174.93479949 Eh
Nuclear Repulsion 2556.97479501 Eh
Electronic Energy -4731.90959449 Eh
One Electron Energy -8070.62043977 Eh
Two Electron Energy 3338.71084528 Eh
Potential Energy -4342.68341076 Eh
Kinetic Energy 2167.74861127 Eh
Virial Ratio 2.00331505

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.15255 4.07187 -0.08068
y 3.53003 -3.65906 -0.12903
z 2.44081 -2.44219 -0.00138
μ [Debye] 0.38682

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 -79.928514 0.00 0 0.0000
1 singlet -79.777673 4.10 33106 302.066 6.23E-04 7.44E-02 -2.24E-02 -1.25E-02 7.87E-02
2 singlet -79.777275 4.12 33193 301.271 5.51E-04 7.03E-02 2.25E-02 -2.69E-03 7.39E-02
3 singlet -79.771348 4.28 34494 289.910 4.57E-01 -2.04 -4.18E-01 -1.14E-01 2.08
4 singlet -79.761856 4.53 36577 273.397 3.83E-02 -2.33E-01 4.11E-01 3.47E-01 5.87E-01
5 singlet -79.758859 4.62 37235 268.569 4.74E-02 -2.23E-01 3.51E-01 4.95E-01 6.47E-01
6 singlet -79.756131 4.69 37834 264.318 1.28E-01 4.78E-03 -7.86E-01 -7.04E-01 1.05
7 singlet -79.752623 4.79 38604 259.046 9.98E-02 -1.31E-01 -7.76E-01 4.81E-01 9.22E-01
8 singlet -79.751472 4.82 38856 257.362 1.00E-01 -8.96E-01 -3.04E-02 -2.05E-01 9.20E-01
9 singlet -79.747960 4.91 39627 252.357 1.00E-01 8.96E-01 6.93E-02 -1.72E-01 9.15E-01
10 singlet -79.746852 4.94 39870 250.817 1.19E-01 1.71E-01 -7.69E-01 -6.02E-01 9.92E-01
11 singlet -79.745538 4.98 40159 249.015 2.43E-02 -4.48E-02 8.95E-02 -4.34E-01 4.46E-01
12 singlet -79.743975 5.02 40502 246.907 1.23E-02 -1.39E-04 -2.24E-01 2.23E-01 3.16E-01
13 singlet -79.742736 5.06 40773 245.260 2.99E-02 4.68E-01 1.29E-01 7.08E-02 4.91E-01
14 singlet -79.740917 5.10 41173 242.882 3.71E-02 5.28E-01 3.84E-02 1.24E-01 5.44E-01
15 singlet -79.739994 5.13 41375 241.693 3.56E-03 1.63E-01 3.29E-02 2.22E-02 1.68E-01
16 singlet -79.739074 5.15 41577 240.519 4.91E-02 -5.67E-01 -2.45E-01 8.27E-02 6.23E-01
17 singlet -79.736670 5.22 42105 237.505 9.99E-03 2.60E-01 7.53E-02 6.69E-02 2.79E-01
18 singlet -79.735767 5.24 42303 236.393 7.76E-03 -2.17E-01 -5.18E-02 1.02E-01 2.45E-01
19 singlet -79.734314 5.28 42622 234.624 9.98E-03 1.73E-01 2.11E-01 4.59E-02 2.77E-01
20 singlet -79.733672 5.30 42763 233.850 2.95E-03 -5.10E-03 1.29E-01 7.68E-02 1.50E-01
21 singlet -79.732832 5.32 42947 232.847 2.01E-01 1.10 5.39E-01 1.87E-01 1.24
22 singlet -79.729646 5.41 43646 229.117 3.68E-02 -5.71E-02 -4.68E-01 -2.36E-01 5.27E-01
23 singlet -79.728505 5.44 43897 227.810 3.02E-02 3.50E-01 2.52E-01 2.00E-01 4.76E-01
24 singlet -79.728303 5.45 43941 227.579 1.78E-01 -1.12 -2.30E-01 1.39E-01 1.15
25 singlet -79.726841 5.49 44262 225.929 7.87E-02 1.53E-01 -4.70E-01 -5.83E-01 7.65E-01
26 singlet -79.723901 5.57 44907 222.683 2.51E-03 1.09E-01 -3.66E-02 7.10E-02 1.35E-01
27 singlet -79.723135 5.59 45075 221.853 1.91E-02 -5.62E-02 1.82E-01 3.22E-01 3.74E-01
28 singlet -79.722031 5.62 45318 220.667 2.60E-02 1.54E-01 -3.91E-01 1.11E-01 4.34E-01
29 singlet -79.721268 5.64 45485 219.855 4.16E-03 4.18E-02 -7.64E-02 1.50E-01 1.73E-01
30 singlet -79.720557 5.66 45641 219.103 6.44E-02 -4.74E-03 4.97E-01 -4.66E-01 6.81E-01
31 singlet -79.720439 5.66 45667 218.978 2.40E-02 -1.72E-01 1.36E-01 -3.53E-01 4.16E-01
32 singlet -79.719845 5.68 45797 218.355 2.36E-02 1.56E-01 3.09E-01 -2.23E-01 4.12E-01
33 singlet -79.718638 5.71 46062 217.099 1.87E-02 8.21E-02 -3.10E-01 -1.75E-01 3.66E-01
34 singlet -79.718027 5.73 46196 216.470 6.42E-02 -5.68E-02 5.67E-01 3.64E-01 6.76E-01
35 singlet -79.716498 5.77 46532 214.908 1.98E-02 -3.28E-01 1.68E-01 6.14E-02 3.74E-01
36 singlet -79.716291 5.77 46577 214.699 5.95E-03 6.01E-02 -1.20E-01 -1.54E-01 2.05E-01
37 singlet -79.715302 5.80 46794 213.703 1.76E-02 2.29E-01 1.18E-01 -2.39E-01 3.52E-01
38 singlet -79.714632 5.82 46941 213.034 2.88E-02 3.65E-01 2.15E-01 1.49E-01 4.49E-01
39 singlet -79.713789 5.84 47126 212.197 1.28E-02 1.40E-02 -2.11E-01 -2.11E-01 2.99E-01
40 singlet -79.713633 5.85 47161 212.043 2.98E-02 -3.43E-01 -2.97E-01 4.35E-02 4.56E-01
41 singlet -79.713160 5.86 47265 211.577 4.12E-03 9.29E-02 1.41E-01 -1.18E-03 1.69E-01
42 singlet -79.712615 5.87 47384 211.043 3.42E-02 3.27E-01 -3.48E-01 -9.87E-02 4.87E-01
43 singlet -79.711100 5.92 47717 209.572 9.99E-04 8.94E-03 -2.30E-04 -8.25E-02 8.30E-02
44 singlet -79.710944 5.92 47751 209.422 8.80E-02 5.90E-01 -3.04E-01 4.06E-01 7.79E-01
45 singlet -79.709896 5.95 47981 208.419 1.37E-02 2.96E-02 -2.06E-01 2.25E-01 3.07E-01
46 singlet -79.709607 5.96 48044 208.143 6.61E-02 2.62E-01 -5.80E-01 2.19E-01 6.73E-01
47 singlet -79.708489 5.99 48290 207.086 1.08E-01 -2.67E-01 6.41E-01 -5.09E-01 8.61E-01
48 singlet -79.707785 6.01 48444 206.425 5.10E-03 8.42E-03 -1.58E-01 9.70E-02 1.86E-01
49 singlet -79.706954 6.03 48627 205.651 5.00E-02 2.80E-02 -4.40E-01 3.79E-01 5.82E-01
50 singlet -79.705586 6.07 48927 204.389 2.44E-03 3.10E-02 7.18E-02 -1.01E-01 1.28E-01
51 singlet -79.703908 6.11 49295 202.861 1.12E-02 1.49E-01 7.72E-02 2.17E-01 2.74E-01
52 singlet -79.703653 6.12 49351 202.632 3.03E-03 -1.24E-01 -6.76E-02 8.61E-03 1.42E-01
53 singlet -79.703068 6.13 49480 202.106 2.91E-03 1.31E-01 -3.45E-02 -2.98E-02 1.39E-01
54 singlet -79.701771 6.17 49764 200.950 4.28E-02 1.57E-01 -3.65E-01 -3.53E-01 5.32E-01
55 singlet -79.700537 6.20 50035 199.862 2.45E-03 -8.80E-03 -1.25E-01 1.74E-02 1.27E-01
56 singlet -79.700088 6.22 50133 199.470 5.60E-03 -8.31E-02 -3.20E-02 1.69E-01 1.91E-01
57 singlet -79.699627 6.23 50235 199.068 7.71E-05 7.68E-03 -2.11E-02 -5.00E-05 2.25E-02
58 singlet -79.699318 6.24 50303 198.799 1.05E-04 -4.80E-04 -2.51E-02 -7.45E-03 2.62E-02
59 singlet -79.698773 6.25 50422 198.328 6.09E-03 -1.38E-02 -1.23E-01 1.56E-01 1.99E-01
60 singlet -79.698392 6.26 50506 197.999 1.23E-02 1.11E-01 2.16E-01 -1.45E-01 2.83E-01
61 singlet -79.698291 6.26 50528 197.913 2.18E-03 1.40E-02 -6.37E-02 9.98E-02 1.19E-01
62 singlet -79.697910 6.27 50612 197.585 3.39E-03 8.30E-02 2.49E-03 1.23E-01 1.48E-01
63 singlet -79.697291 6.29 50747 197.056 1.13E-02 1.44E-01 -1.98E-01 -1.17E-01 2.71E-01
64 singlet -79.696334 6.32 50957 196.244 2.33E-03 5.87E-02 -9.67E-02 4.73E-02 1.22E-01
65 singlet -79.695655 6.34 51106 195.672 9.32E-03 9.83E-02 -1.53E-01 -1.63E-01 2.45E-01
66 singlet -79.695325 6.35 51179 195.395 1.63E-02 3.12E-01 3.98E-02 7.61E-02 3.24E-01
67 singlet -79.695155 6.35 51216 195.253 6.01E-03 1.36E-01 -7.92E-03 -1.41E-01 1.96E-01
68 singlet -79.694127 6.38 51442 194.397 1.23E-03 -3.00E-05 -1.34E-03 8.87E-02 8.88E-02
69 singlet -79.693910 6.38 51489 194.217 1.51E-03 -6.60E-02 -5.19E-02 -5.10E-02 9.82E-02
70 singlet -79.693496 6.40 51580 193.874 1.15E-02 -2.28E-01 -5.66E-03 -1.46E-01 2.71E-01
71 singlet -79.693371 6.40 51608 193.771 2.18E-03 -7.45E-03 1.03E-01 -5.53E-02 1.18E-01
72 singlet -79.692995 6.41 51690 193.462 3.29E-02 1.17E-01 -3.90E-01 -2.08E-01 4.58E-01
73 singlet -79.692178 6.43 51870 192.793 4.69E-03 1.01E-01 1.34E-01 -3.62E-02 1.72E-01
74 singlet -79.691956 6.44 51918 192.612 1.06E-03 -5.15E-02 9.56E-03 6.32E-02 8.22E-02
75 singlet -79.691538 6.45 52010 192.273 1.35E-03 -5.76E-02 4.70E-02 5.52E-02 9.26E-02
76 singlet -79.690981 6.46 52132 191.821 2.98E-02 -1.34E-01 -2.39E-01 -3.35E-01 4.33E-01
77 singlet -79.690221 6.48 52299 191.210 4.02E-03 -5.08E-02 1.03E-01 1.09E-01 1.59E-01
78 singlet -79.689336 6.51 52493 190.503 5.02E-03 8.08E-02 -1.53E-01 3.70E-02 1.77E-01
79 singlet -79.688653 6.53 52643 189.959 9.86E-04 3.40E-02 6.41E-02 -3.00E-02 7.85E-02
80 singlet -79.688007 6.54 52785 189.450 5.43E-03 3.71E-02 -1.65E-01 7.11E-02 1.84E-01
81 singlet -79.687044 6.57 52996 188.694 4.09E-03 5.93E-03 1.37E-01 -8.02E-02 1.59E-01
82 singlet -79.686839 6.58 53041 188.534 4.97E-03 -2.16E-02 -1.73E-01 1.85E-02 1.75E-01
83 singlet -79.684928 6.63 53461 187.055 4.22E-02 -1.31E-01 4.58E-01 -1.80E-01 5.10E-01
84 singlet -79.684555 6.64 53543 186.769 4.26E-03 6.33E-02 -1.45E-01 -3.23E-02 1.61E-01
85 singlet -79.684366 6.64 53584 186.624 1.74E-03 7.75E-02 5.13E-02 -4.58E-02 1.03E-01
86 singlet -79.683749 6.66 53720 186.154 2.02E-02 -1.13E-01 1.77E-01 -2.82E-01 3.52E-01
87 singlet -79.682635 6.69 53964 185.311 1.50E-03 8.36E-02 4.59E-02 -7.15E-03 9.57E-02
88 singlet -79.682085 6.71 54085 184.897 8.11E-02 -1.94E-02 5.72E-01 -4.07E-01 7.02E-01
89 singlet -79.681793 6.71 54149 184.678 1.65E-02 -2.79E-01 1.41E-01 5.05E-02 3.17E-01
90 singlet -79.681007 6.73 54321 184.091 1.64E-01 3.08E-01 6.76E-01 -6.64E-01 9.97E-01
91 singlet -79.680634 6.75 54403 183.815 1.70E-01 3.80E-04 8.06E-01 -6.19E-01 1.01
92 singlet -79.680089 6.76 54523 183.411 4.32E-01 1.26E-01 1.24 -1.02 1.61
93 singlet -79.679800 6.77 54586 183.198 3.31E-02 3.77E-01 1.89E-01 1.47E-01 4.47E-01
94 singlet -79.679111 6.79 54738 182.692 4.55E-02 -4.31E-01 -2.47E-01 1.62E-01 5.23E-01
95 singlet -79.678675 6.80 54833 182.374 3.45E-02 -4.47E-01 -1.79E-02 -8.25E-02 4.55E-01
96 singlet -79.678544 6.80 54862 182.278 7.66E-02 1.53E-01 6.17E-01 -2.35E-01 6.78E-01
97 singlet -79.678060 6.82 54968 181.926 1.23E-02 2.27E-01 -1.26E-01 7.90E-02 2.72E-01
98 singlet -79.677699 6.82 55047 181.663 1.38E-02 2.20E-01 -7.00E-02 -1.71E-01 2.87E-01
99 singlet -79.677312 6.84 55132 181.384 5.17E-03 -5.85E-03 3.18E-02 -1.72E-01 1.75E-01
100 singlet -79.677215 6.84 55154 181.314 1.73E-02 7.98E-02 2.96E-01 -9.40E-02 3.21E-01
101 singlet -79.676846 6.85 55235 181.048 1.09E-02 2.22E-01 1.23E-01 2.59E-02 2.55E-01
102 singlet -79.676252 6.86 55365 180.622 1.01E-02 -1.46E-01 -1.51E-01 -1.26E-01 2.45E-01
103 singlet -79.676021 6.87 55416 180.457 5.82E-03 -2.71E-02 6.45E-02 -1.72E-01 1.85E-01
104 singlet -79.675840 6.88 55455 180.327 1.52E-02 2.16E-01 1.58E-01 1.36E-01 3.00E-01
105 singlet -79.675718 6.88 55482 180.240 3.09E-02 -3.64E-01 -1.32E-01 1.81E-01 4.28E-01
106 singlet -79.675239 6.89 55587 179.899 4.05E-02 2.84E-01 -1.68E-01 3.62E-01 4.89E-01
107 singlet -79.674670 6.91 55712 179.496 3.10E-02 3.40E-01 -2.44E-01 -8.72E-02 4.28E-01
108 singlet -79.674486 6.91 55753 179.366 4.71E-02 -3.16E-01 3.94E-01 -1.51E-01 5.27E-01
109 singlet -79.674178 6.92 55820 179.149 6.17E-02 2.78E-01 -2.79E-01 4.56E-01 6.03E-01
110 singlet -79.673785 6.93 55906 178.872 3.35E-02 -2.94E-01 2.11E-01 -2.57E-01 4.44E-01
111 singlet -79.673672 6.93 55931 178.793 5.31E-03 1.01E-01 1.52E-02 1.44E-01 1.76E-01
112 singlet -79.673463 6.94 55977 178.647 5.08E-02 -1.90E-01 3.01E-01 -4.14E-01 5.46E-01
113 singlet -79.673122 6.95 56052 178.408 8.69E-03 -1.23E-02 -1.83E-01 1.30E-01 2.25E-01
114 singlet -79.672735 6.96 56137 178.138 5.32E-02 -3.27E-01 9.09E-02 -4.43E-01 5.58E-01
115 singlet -79.672122 6.98 56271 177.712 5.67E-02 -8.31E-02 3.96E-01 -4.09E-01 5.76E-01
116 singlet -79.671449 7.00 56419 177.247 1.78E-02 -2.86E-01 -1.16E-01 -8.94E-02 3.22E-01
117 singlet -79.671002 7.01 56517 176.939 3.95E-03 -8.18E-02 9.16E-02 8.91E-02 1.51E-01
118 singlet -79.670830 7.01 56555 176.821 1.19E-02 -1.07E-01 8.50E-02 2.24E-01 2.63E-01
119 singlet -79.670446 7.02 56639 176.558 5.30E-02 1.23E-01 6.54E-02 -5.37E-01 5.55E-01
120 singlet -79.670281 7.03 56675 176.445 6.32E-03 -5.66E-02 -5.35E-02 -1.75E-01 1.91E-01
121 singlet -79.670060 7.03 56724 176.295 5.08E-02 -2.39E-01 4.87E-01 -1.15E-02 5.43E-01
122 singlet -79.669769 7.04 56788 176.096 7.82E-03 -4.71E-02 1.66E-01 1.23E-01 2.13E-01
123 singlet -79.669258 7.05 56900 175.749 6.96E-04 4.93E-02 1.67E-02 3.62E-02 6.34E-02
124 singlet -79.668425 7.08 57083 175.186 2.20E-03 -1.01E-01 -4.77E-02 1.29E-02 1.12E-01
125 singlet -79.668184 7.08 57136 175.024 3.02E-02 -2.59E-01 -3.08E-01 -1.08E-01 4.17E-01
126 singlet -79.667823 7.09 57215 174.782 4.39E-03 9.28E-02 1.16E-01 -5.61E-02 1.59E-01
127 singlet -79.667671 7.10 57248 174.679 8.80E-03 1.39E-01 -2.87E-02 1.74E-01 2.25E-01
128 singlet -79.667149 7.11 57363 174.331 8.54E-02 -5.95E-02 6.23E-01 -3.12E-01 7.00E-01
129 singlet -79.666258 7.14 57558 173.738 1.22E-02 -4.97E-02 2.48E-01 7.63E-02 2.64E-01
130 singlet -79.665937 7.14 57629 173.526 2.46E-03 -4.98E-02 1.04E-01 2.47E-02 1.18E-01
131 singlet -79.665262 7.16 57777 173.081 2.59E-02 -1.97E-01 -1.31E-01 3.02E-01 3.84E-01
132 singlet -79.664883 7.17 57860 172.833 1.21E-02 2.76E-02 2.49E-01 7.84E-02 2.62E-01
133 singlet -79.664534 7.18 57937 172.604 1.15E-02 5.85E-02 2.11E-01 -1.32E-01 2.56E-01
134 singlet -79.664443 7.19 57957 172.544 2.09E-02 -7.06E-02 -2.18E-01 2.57E-01 3.45E-01
135 singlet -79.664121 7.19 58027 172.334 2.34E-02 -2.89E-01 -1.97E-01 1.00E-01 3.64E-01
136 singlet -79.663613 7.21 58139 172.004 2.11E-03 -1.40E-02 -6.77E-02 8.48E-02 1.09E-01
137 singlet -79.663191 7.22 58232 171.730 6.24E-02 -4.65E-01 1.58E-01 -3.32E-01 5.93E-01
138 singlet -79.662992 7.23 58275 171.601 1.42E-02 1.56E-01 2.23E-01 -7.87E-02 2.83E-01
139 singlet -79.662364 7.24 58413 171.196 1.81E-02 6.15E-02 -2.91E-01 -1.16E-01 3.19E-01
140 singlet -79.661558 7.26 58590 170.680 9.26E-03 -1.90E-01 -5.71E-02 1.11E-01 2.28E-01
141 singlet -79.661424 7.27 58619 170.594 5.63E-03 2.84E-02 1.75E-01 4.40E-04 1.77E-01
142 singlet -79.661124 7.28 58685 170.402 1.26E-02 2.18E-01 -1.53E-01 -8.33E-03 2.66E-01
143 singlet -79.660978 7.28 58717 170.310 2.81E-02 -3.32E-01 2.15E-01 -2.97E-02 3.97E-01
144 singlet -79.660331 7.30 58859 169.899 7.54E-03 1.99E-01 3.14E-02 -3.73E-02 2.05E-01
145 singlet -79.660082 7.30 58914 169.741 1.69E-02 2.73E-01 9.00E-02 1.08E-01 3.07E-01
146 singlet -79.659991 7.31 58934 169.684 4.08E-02 -3.84E-02 -4.68E-01 8.42E-02 4.77E-01
147 singlet -79.659234 7.33 59100 169.206 4.60E-03 -3.45E-03 1.01E-01 -1.23E-01 1.60E-01
148 singlet -79.658799 7.34 59195 168.934 6.79E-03 -1.80E-03 8.37E-03 -1.94E-01 1.94E-01
149 singlet -79.658475 7.35 59266 168.731 1.08E-01 6.84E-01 -3.28E-01 -1.61E-01 7.76E-01
150 singlet -79.658088 7.36 59351 168.490 2.61E-03 1.14E-01 7.23E-03 3.62E-02 1.20E-01
151 singlet -79.657645 7.37 59449 168.214 3.85E-03 2.16E-02 1.01E-01 1.02E-01 1.46E-01
152 singlet -79.657344 7.38 59515 168.028 2.78E-02 -3.43E-01 1.90E-01 3.83E-03 3.92E-01
153 singlet -79.656862 7.39 59621 167.729 3.43E-02 3.61E-01 1.21E-01 2.09E-01 4.35E-01
154 singlet -79.656582 7.40 59682 167.557 1.66E-02 1.67E-01 -2.34E-01 9.59E-02 3.03E-01
155 singlet -79.656405 7.40 59721 167.447 1.43E-02 2.33E-01 -1.52E-01 -3.42E-02 2.81E-01
156 singlet -79.656179 7.41 59770 167.309 2.56E-02 3.51E-01 4.42E-02 1.25E-01 3.75E-01
157 singlet -79.655953 7.42 59820 167.169 9.19E-03 1.52E-01 -8.14E-02 -1.43E-01 2.24E-01
158 singlet -79.655716 7.42 59872 167.024 1.05E-02 1.15E-01 1.98E-01 -7.32E-02 2.41E-01
159 singlet -79.655474 7.43 59925 166.876 7.80E-03 -2.00E-01 1.63E-02 -4.97E-02 2.07E-01
160 singlet -79.655075 7.44 60013 166.633 1.23E-02 -5.56E-02 1.43E-01 -2.09E-01 2.60E-01
161 singlet -79.654805 7.45 60072 166.468 7.58E-03 -1.65E-01 9.66E-02 -7.03E-02 2.03E-01
162 singlet -79.654684 7.45 60099 166.395 2.79E-03 7.70E-02 -5.82E-02 -7.74E-02 1.23E-01
163 singlet -79.654155 7.47 60215 166.074 4.10E-03 6.27E-02 1.21E-01 6.09E-02 1.49E-01
164 singlet -79.654019 7.47 60245 165.992 8.07E-03 -4.72E-02 -1.30E-01 -1.57E-01 2.10E-01
165 singlet -79.653803 7.48 60292 165.862 8.33E-03 1.96E-01 6.60E-02 -5.06E-02 2.13E-01
166 singlet -79.653170 7.49 60431 165.480 5.51E-03 -2.28E-02 1.32E-01 -1.09E-01 1.73E-01
167 singlet -79.653097 7.49 60447 165.436 3.32E-03 -7.82E-02 -9.93E-02 4.60E-02 1.34E-01
168 singlet -79.652516 7.51 60574 165.088 6.09E-03 1.25E-01 -1.52E-02 1.30E-01 1.82E-01
169 singlet -79.652051 7.52 60676 164.810 2.10E-02 3.00E-01 -1.27E-01 8.73E-02 3.38E-01
170 singlet -79.651806 7.53 60730 164.665 5.75E-03 -1.74E-01 3.57E-03 -2.53E-02 1.76E-01
171 singlet -79.650978 7.55 60912 164.173 6.10E-03 -9.37E-02 1.55E-01 9.79E-03 1.81E-01
172 singlet -79.650709 7.56 60971 164.014 1.67E-02 -2.11E-01 1.95E-01 -8.76E-02 3.00E-01
173 singlet -79.650138 7.57 61096 163.678 1.13E-03 6.43E-02 -3.51E-02 -2.69E-02 7.81E-02
174 singlet -79.650006 7.58 61125 163.600 1.27E-02 2.33E-01 1.01E-01 6.08E-02 2.61E-01
175 singlet -79.649698 7.59 61193 163.419 2.01E-03 5.26E-02 1.08E-02 8.92E-02 1.04E-01
176 singlet -79.649238 7.60 61294 163.150 3.24E-02 -1.11E-02 4.16E-01 2.93E-02 4.17E-01
177 singlet -79.648493 7.62 61457 162.716 2.83E-02 3.84E-01 -4.69E-02 4.73E-02 3.89E-01
178 singlet -79.648280 7.63 61504 162.593 5.14E-03 -7.62E-02 -1.12E-01 -9.45E-02 1.65E-01
179 singlet -79.648232 7.63 61515 162.565 1.29E-02 2.54E-01 -6.35E-02 -2.60E-02 2.63E-01
180 singlet -79.647838 7.64 61601 162.337 1.38E-02 -2.68E-01 -2.19E-02 -3.84E-02 2.71E-01
181 singlet -79.647647 7.64 61643 162.226 3.69E-02 4.27E-01 -8.34E-02 -8.56E-02 4.44E-01
182 singlet -79.647390 7.65 61699 162.078 2.09E-03 -1.01E-01 -2.31E-02 1.95E-02 1.05E-01
183 singlet -79.647146 7.66 61753 161.937 4.41E-03 -5.83E-02 1.39E-01 -2.45E-02 1.53E-01
184 singlet -79.646524 7.67 61889 161.580 2.34E-02 -2.60E-01 -1.20E-01 -2.06E-01 3.53E-01
185 singlet -79.646047 7.69 61994 161.307 2.80E-02 2.50E-01 -2.72E-01 -1.10E-01 3.86E-01
186 singlet -79.645498 7.70 62115 160.995 1.18E-03 -2.90E-02 6.38E-02 3.70E-02 7.93E-02
187 singlet -79.645239 7.71 62172 160.847 2.20E-02 5.50E-04 3.24E-01 1.05E-01 3.41E-01
188 singlet -79.644962 7.72 62232 160.690 1.58E-02 -2.84E-01 -2.42E-02 -5.10E-02 2.89E-01
189 singlet -79.644604 7.73 62311 160.487 3.43E-03 -1.04E-01 1.29E-04 8.45E-02 1.34E-01
190 singlet -79.643918 7.74 62461 160.100 5.98E-03 -1.48E-01 -8.50E-02 -4.60E-02 1.77E-01
191 singlet -79.643298 7.76 62597 159.753 4.56E-03 1.39E-01 -5.34E-02 4.07E-02 1.54E-01
192 singlet -79.642991 7.77 62665 159.581 9.07E-04 5.34E-02 -4.35E-02 -2.62E-03 6.90E-02
193 singlet -79.642523 7.78 62768 159.320 1.46E-02 -5.82E-02 2.11E-01 1.68E-01 2.76E-01
194 singlet -79.642405 7.79 62793 159.254 4.98E-02 -4.60E-01 2.06E-01 7.81E-02 5.11E-01
195 singlet -79.641929 7.80 62898 158.989 6.43E-03 3.35E-02 1.03E-01 1.47E-01 1.83E-01
196 singlet -79.641779 7.80 62931 158.906 1.28E-02 -2.56E-01 -3.20E-02 1.55E-02 2.58E-01
197 singlet -79.641666 7.81 62956 158.843 2.52E-03 4.05E-02 1.00E-01 3.77E-02 1.14E-01
198 singlet -79.641287 7.82 63039 158.634 5.07E-03 2.58E-02 1.60E-01 -5.98E-03 1.62E-01
199 singlet -79.641071 7.82 63086 158.515 1.51E-02 -1.81E-02 -2.80E-01 3.31E-03 2.81E-01
200 singlet -79.640455 7.84 63222 158.176 5.40E-03 -1.00E-01 -1.00E-01 -8.93E-02 1.67E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.10Osc. strength : 6.23E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7480 98a -1.1327 30.41
93a -6.7480 99a -0.9301 19.61
93a -6.7480 100a -0.7230 1.44
94a -6.7122 98a -1.1327 6.08
95a -6.6987 98a -1.1327 23.65
95a -6.6987 99a -0.9301 11.32
96a -6.4838 98a -1.1327 3.45
96a -6.4838 99a -0.9301 1.15

2 singlet∆E (eV): 4.12Osc. strength : 5.51E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7480 98a -1.1327 7.33
94a -6.7122 98a -1.1327 43.13
94a -6.7122 99a -0.9301 43.69
94a -6.7122 100a -0.7230 1.56

3 singlet∆E (eV): 4.28Osc. strength : 4.57E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.1556 98a -1.1327 95.65

4 singlet∆E (eV): 4.53Osc. strength : 3.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.4838 98a -1.1327 2.26
97a -6.1556 99a -0.9301 51.11
97a -6.1556 100a -0.7230 41.42

5 singlet∆E (eV): 4.62Osc. strength : 4.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.1556 99a -0.9301 42.31
97a -6.1556 100a -0.7230 51.8

6 singlet∆E (eV): 4.69Osc. strength : 1.28E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7480 98a -1.1327 5.01
94a -6.7122 98a -1.1327 1.23
96a -6.4838 98a -1.1327 87.55
97a -6.1556 99a -0.9301 1.86

7 singlet∆E (eV): 4.79Osc. strength : 9.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 98a -1.1327 1.52
90a -7.4240 100a -0.7230 2.17
96a -6.4838 100a -0.7230 1.45
97a -6.1556 101a -0.5469 86.89

8 singlet∆E (eV): 4.82Osc. strength : 1.00E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.6987 98a -1.1327 2.31
96a -6.4838 99a -0.9301 58.23
96a -6.4838 100a -0.7230 33.52

9 singlet∆E (eV): 4.91Osc. strength : 1.00E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7480 98a -1.1327 1.49
95a -6.6987 98a -1.1327 7.43
95a -6.6987 99a -0.9301 1.21
95a -6.6987 100a -0.7230 1.36
96a -6.4838 99a -0.9301 22.77
96a -6.4838 100a -0.7230 51.44
96a -6.4838 101a -0.5469 1.98
97a -6.1556 101a -0.5469 2.06
97a -6.1556 102a -0.3649 3.59

10 singlet∆E (eV): 4.94Osc. strength : 1.19E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 98a -1.1327 1.2
93a -6.7480 98a -1.1327 25.08
94a -6.7122 98a -1.1327 1.92
95a -6.6987 98a -1.1327 46.28
96a -6.4838 98a -1.1327 1.87
96a -6.4838 99a -0.9301 6.67
96a -6.4838 100a -0.7230 1.49
97a -6.1556 102a -0.3649 8.88

11 singlet∆E (eV): 4.98Osc. strength : 2.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7480 98a -1.1327 1.76
95a -6.6987 98a -1.1327 2.51
95a -6.6987 100a -0.7230 3.41
96a -6.4838 99a -0.9301 4.56
96a -6.4838 100a -0.7230 2.37
96a -6.4838 102a -0.3649 1.15
97a -6.1556 102a -0.3649 76.84

12 singlet∆E (eV): 5.02Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7480 100a -0.7230 1.28
94a -6.7122 101a -0.5469 1.56
95a -6.6987 99a -0.9301 7.61
95a -6.6987 100a -0.7230 36.44
96a -6.4838 100a -0.7230 2.96
96a -6.4838 101a -0.5469 33.87
96a -6.4838 102a -0.3649 1.96
97a -6.1556 102a -0.3649 1.48

13 singlet∆E (eV): 5.06Osc. strength : 2.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.1234 100a -0.7230 2.03
93a -6.7480 99a -0.9301 6.92
93a -6.7480 100a -0.7230 5.84
94a -6.7122 101a -0.5469 1.19
95a -6.6987 99a -0.9301 17.54
95a -6.6987 100a -0.7230 16.81
95a -6.6987 101a -0.5469 2.44
96a -6.4838 101a -0.5469 34.93
96a -6.4838 102a -0.3649 2.92
97a -6.1556 100a -0.7230 1.19

14 singlet∆E (eV): 5.10Osc. strength : 3.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7480 99a -0.9301 11.15
93a -6.7480 100a -0.7230 21.6
93a -6.7480 101a -0.5469 5.14
94a -6.7122 99a -0.9301 5.22
94a -6.7122 100a -0.7230 18.19
94a -6.7122 101a -0.5469 4.57
95a -6.6987 99a -0.9301 9.32
95a -6.6987 100a -0.7230 9.27
95a -6.6987 101a -0.5469 6.53
96a -6.4838 100a -0.7230 1.06

15 singlet∆E (eV): 5.13Osc. strength : 3.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7480 99a -0.9301 5.26
93a -6.7480 100a -0.7230 6.45
94a -6.7122 99a -0.9301 3.53
94a -6.7122 100a -0.7230 29.79
94a -6.7122 101a -0.5469 28.19
94a -6.7122 102a -0.3649 2.43
95a -6.6987 99a -0.9301 4.05
95a -6.6987 100a -0.7230 2.67
95a -6.6987 101a -0.5469 3.33
96a -6.4838 101a -0.5469 9.45

16 singlet∆E (eV): 5.15Osc. strength : 4.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7480 99a -0.9301 3.67
93a -6.7480 100a -0.7230 42.87
93a -6.7480 101a -0.5469 4.09
94a -6.7122 99a -0.9301 1.47
94a -6.7122 101a -0.5469 1.85
95a -6.6987 99a -0.9301 26.14
95a -6.6987 100a -0.7230 10.18
97a -6.1556 103a -0.1277 1.02

17 singlet∆E (eV): 5.22Osc. strength : 9.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.6987 99a -0.9301 1.22
95a -6.6987 104a 0.1181 1.76
96a -6.4838 104a 0.1181 2.18
97a -6.1556 103a -0.1277 89.17

18 singlet∆E (eV): 5.24Osc. strength : 7.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7480 98a -1.1327 3.61
93a -6.7480 99a -0.9301 2.66
94a -6.7122 98a -1.1327 43.31
94a -6.7122 99a -0.9301 41.51
94a -6.7122 100a -0.7230 3.29
94a -6.7122 101a -0.5469 3.49

19 singlet∆E (eV): 5.28Osc. strength : 9.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.1234 98a -1.1327 2.32
93a -6.7480 98a -1.1327 20.24
93a -6.7480 99a -0.9301 42.81
93a -6.7480 100a -0.7230 1.32
93a -6.7480 101a -0.5469 1.44
94a -6.7122 98a -1.1327 1.26
94a -6.7122 99a -0.9301 1.67
95a -6.6987 98a -1.1327 11.16
95a -6.6987 99a -0.9301 14.69

20 singlet∆E (eV): 5.30Osc. strength : 2.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2751 100a -0.7230 2.06
92a -7.1234 98a -1.1327 3.2
93a -6.7480 99a -0.9301 1.73
93a -6.7480 101a -0.5469 23.23
93a -6.7480 102a -0.3649 1.06
94a -6.7122 101a -0.5469 1.94
95a -6.6987 100a -0.7230 5.19
95a -6.6987 101a -0.5469 49.31
95a -6.6987 102a -0.3649 1.57
96a -6.4838 101a -0.5469 2.65

21 singlet∆E (eV): 5.32Osc. strength : 2.01E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 99a -0.9301 3.18
92a -7.1234 98a -1.1327 82.62
93a -6.7480 99a -0.9301 1.49
95a -6.6987 101a -0.5469 2.01
96a -6.4838 102a -0.3649 1.55

22 singlet∆E (eV): 5.41Osc. strength : 3.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 102a -0.3649 1.97
92a -7.1234 98a -1.1327 1.19
93a -6.7480 102a -0.3649 3.47
95a -6.6987 102a -0.3649 12.19
95a -6.6987 103a -0.1277 1.13
96a -6.4838 101a -0.5469 2.99
96a -6.4838 102a -0.3649 49.23
96a -6.4838 103a -0.1277 5.98
97a -6.1556 104a 0.1181 15.31

23 singlet∆E (eV): 5.44Osc. strength : 3.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2751 98a -1.1327 17.12
92a -7.1234 99a -0.9301 1.84
93a -6.7480 103a -0.1277 1.61
95a -6.6987 102a -0.3649 1.76
95a -6.6987 103a -0.1277 5.53
96a -6.4838 102a -0.3649 13.71
96a -6.4838 103a -0.1277 13.06
97a -6.1556 104a 0.1181 36.14

24 singlet∆E (eV): 5.45Osc. strength : 1.78E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 99a -0.9301 3.08
91a -7.2751 98a -1.1327 63.66
91a -7.2751 99a -0.9301 1.15
92a -7.1234 98a -1.1327 2.59
92a -7.1234 99a -0.9301 4.54
95a -6.6987 102a -0.3649 1.62
95a -6.6987 103a -0.1277 1.22
96a -6.4838 102a -0.3649 2.3
96a -6.4838 103a -0.1277 3.36
97a -6.1556 104a 0.1181 9.66

25 singlet∆E (eV): 5.49Osc. strength : 7.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 98a -1.1327 30.28
91a -7.2751 98a -1.1327 3.62
91a -7.2751 99a -0.9301 3.44
92a -7.1234 99a -0.9301 53.12

26 singlet∆E (eV): 5.57Osc. strength : 2.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 98a -1.1327 1.02
92a -7.1234 99a -0.9301 2.17
92a -7.1234 100a -0.7230 3.14
93a -6.7480 100a -0.7230 3.87
94a -6.7122 100a -0.7230 38.1
94a -6.7122 101a -0.5469 45.67

27 singlet∆E (eV): 5.59Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 98a -1.1327 23.25
91a -7.2751 98a -1.1327 2.52
91a -7.2751 99a -0.9301 14.84
91a -7.2751 100a -0.7230 2.31
92a -7.1234 99a -0.9301 12.78
92a -7.1234 100a -0.7230 28.96
93a -6.7480 101a -0.5469 1.23
94a -6.7122 100a -0.7230 3.28
94a -6.7122 101a -0.5469 3.22
96a -6.4838 102a -0.3649 1.26

28 singlet∆E (eV): 5.62Osc. strength : 2.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 98a -1.1327 1.11
93a -6.7480 100a -0.7230 1.87
93a -6.7480 101a -0.5469 11.78
93a -6.7480 102a -0.3649 1.81
93a -6.7480 104a 0.1181 3.87
94a -6.7122 103a -0.1277 1.14
95a -6.6987 101a -0.5469 10.26
95a -6.6987 102a -0.3649 10.48
95a -6.6987 103a -0.1277 9.3
95a -6.6987 104a 0.1181 3.5

29 singlet∆E (eV): 5.64Osc. strength : 4.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 98a -1.1327 2.7
93a -6.7480 100a -0.7230 7.22
93a -6.7480 101a -0.5469 36.72
93a -6.7480 103a -0.1277 3.51
94a -6.7122 101a -0.5469 1.43
94a -6.7122 103a -0.1277 1.65
94a -6.7122 104a 0.1181 2.24
95a -6.6987 100a -0.7230 3.37
95a -6.6987 101a -0.5469 10.95
95a -6.6987 102a -0.3649 2.47

30 singlet∆E (eV): 5.66Osc. strength : 6.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7480 103a -0.1277 1.11
93a -6.7480 104a 0.1181 1.5
94a -6.7122 102a -0.3649 5.56
94a -6.7122 103a -0.1277 45.41
94a -6.7122 104a 0.1181 26.8
94a -6.7122 105a 0.2643 2.61
94a -6.7122 107a 0.6238 2.44
95a -6.6987 102a -0.3649 1.27
96a -6.4838 105a 0.2643 1.19
97a -6.1556 105a 0.2643 1.63

31 singlet∆E (eV): 5.66Osc. strength : 2.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 98a -1.1327 8.88
91a -7.2751 99a -0.9301 1.87
91a -7.2751 100a -0.7230 4.16
91a -7.2751 101a -0.5469 1.03
92a -7.1234 99a -0.9301 11.2
92a -7.1234 100a -0.7230 33.18
93a -6.7480 101a -0.5469 2.59
93a -6.7480 102a -0.3649 1.75
93a -6.7480 103a -0.1277 6.01
93a -6.7480 104a 0.1181 3.81

32 singlet∆E (eV): 5.68Osc. strength : 2.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 98a -1.1327 4.5
91a -7.2751 100a -0.7230 3.84
92a -7.1234 99a -0.9301 5.47
92a -7.1234 100a -0.7230 10.74
93a -6.7480 101a -0.5469 2.55
93a -6.7480 102a -0.3649 2.78
93a -6.7480 103a -0.1277 20.15
93a -6.7480 104a 0.1181 10.67
94a -6.7122 103a -0.1277 1.3
95a -6.6987 101a -0.5469 1.1

33 singlet∆E (eV): 5.71Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 98a -1.1327 8.72
90a -7.4240 99a -0.9301 1.59
90a -7.4240 101a -0.5469 1.15
91a -7.2751 99a -0.9301 38.25
91a -7.2751 100a -0.7230 19.11
92a -7.1234 100a -0.7230 2.31
92a -7.1234 101a -0.5469 3.68
93a -6.7480 101a -0.5469 1.57
95a -6.6987 101a -0.5469 1.59
95a -6.6987 102a -0.3649 6.11

34 singlet∆E (eV): 5.73Osc. strength : 6.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 98a -1.1327 4.53
91a -7.2751 99a -0.9301 20.7
91a -7.2751 100a -0.7230 1.08
92a -7.1234 100a -0.7230 4.66
93a -6.7480 102a -0.3649 1.6
95a -6.6987 102a -0.3649 33.63
96a -6.4838 102a -0.3649 8.45
96a -6.4838 103a -0.1277 4.93
96a -6.4838 105a 0.2643 1.48
97a -6.1556 104a 0.1181 1.29

35 singlet∆E (eV): 5.77Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 98a -1.1327 6.07
90a -7.4240 99a -0.9301 9.14
90a -7.4240 102a -0.3649 1.17
91a -7.2751 99a -0.9301 5.39
91a -7.2751 100a -0.7230 18.88
91a -7.2751 101a -0.5469 4.25
92a -7.1234 99a -0.9301 1.16
92a -7.1234 100a -0.7230 3.56
92a -7.1234 101a -0.5469 30.53
95a -6.6987 102a -0.3649 4.56

36 singlet∆E (eV): 5.77Osc. strength : 5.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2751 100a -0.7230 2.08
92a -7.1234 101a -0.5469 1.26
96a -6.4838 103a -0.1277 6.84
96a -6.4838 104a 0.1181 1.67
96a -6.4838 105a 0.2643 1.45
96a -6.4838 107a 0.6238 2.27
97a -6.1556 104a 0.1181 1.6
97a -6.1556 105a 0.2643 36.87
97a -6.1556 106a 0.3872 30.04
97a -6.1556 107a 0.6238 3.12

37 singlet∆E (eV): 5.80Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 99a -0.9301 36.29
91a -7.2751 98a -1.1327 2.75
91a -7.2751 101a -0.5469 1
92a -7.1234 98a -1.1327 1.08
92a -7.1234 103a -0.1277 1.24
95a -6.6987 102a -0.3649 2.04
95a -6.6987 103a -0.1277 2.33
95a -6.6987 104a 0.1181 1.72
96a -6.4838 103a -0.1277 10.77
96a -6.4838 104a 0.1181 2.61

38 singlet∆E (eV): 5.82Osc. strength : 2.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 99a -0.9301 31.7
91a -7.2751 98a -1.1327 2.55
91a -7.2751 99a -0.9301 3.91
91a -7.2751 100a -0.7230 4.32
95a -6.6987 102a -0.3649 1.27
95a -6.6987 103a -0.1277 3.83
95a -6.6987 104a 0.1181 1.49
96a -6.4838 103a -0.1277 4.99
96a -6.4838 104a 0.1181 4.05
96a -6.4838 105a 0.2643 3.23

39 singlet∆E (eV): 5.84Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7480 102a -0.3649 46.49
94a -6.7122 101a -0.5469 1.1
94a -6.7122 102a -0.3649 27.96
95a -6.6987 102a -0.3649 8.73
95a -6.6987 103a -0.1277 2.83
96a -6.4838 103a -0.1277 1.02
96a -6.4838 104a 0.1181 1.31
97a -6.1556 104a 0.1181 1.74

40 singlet∆E (eV): 5.85Osc. strength : 2.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 98a -1.1327 1.08
90a -7.4240 99a -0.9301 4.84
90a -7.4240 101a -0.5469 1.79
91a -7.2751 99a -0.9301 1.99
91a -7.2751 100a -0.7230 31.33
91a -7.2751 101a -0.5469 3.87
91a -7.2751 102a -0.3649 2.1
92a -7.1234 101a -0.5469 31.99
92a -7.1234 102a -0.3649 4.59

41 singlet∆E (eV): 5.86Osc. strength : 4.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7480 102a -0.3649 27.12
94a -6.7122 101a -0.5469 3.11
94a -6.7122 102a -0.3649 58.35
94a -6.7122 103a -0.1277 2.57
95a -6.6987 102a -0.3649 1.51

42 singlet∆E (eV): 5.87Osc. strength : 3.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2751 103a -0.1277 1.67
92a -7.1234 101a -0.5469 3.84
92a -7.1234 102a -0.3649 2.13
92a -7.1234 103a -0.1277 4.47
93a -6.7480 102a -0.3649 3.93
93a -6.7480 103a -0.1277 1.8
93a -6.7480 105a 0.2643 1.3
95a -6.6987 104a 0.1181 5.53
96a -6.4838 104a 0.1181 11.6
96a -6.4838 105a 0.2643 20.79

43 singlet∆E (eV): 5.92Osc. strength : 9.99E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7480 103a -0.1277 18.54
94a -6.7122 103a -0.1277 1.38
95a -6.6987 103a -0.1277 29.01
96a -6.4838 105a 0.2643 1.3
96a -6.4838 109a 0.7407 1.31
97a -6.1556 104a 0.1181 8.79
97a -6.1556 105a 0.2643 5.86
97a -6.1556 106a 0.3872 17.76
97a -6.1556 107a 0.6238 2.63

44 singlet∆E (eV): 5.92Osc. strength : 8.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 102a -0.3649 1.59
91a -7.2751 102a -0.3649 10.56
92a -7.1234 101a -0.5469 10
92a -7.1234 102a -0.3649 33.68
92a -7.1234 103a -0.1277 1.35
96a -6.4838 104a 0.1181 10.62
96a -6.4838 107a 0.6238 1.46
96a -6.4838 114a 1.0826 1.03
96a -6.4838 118a 1.5441 1.47
97a -6.1556 105a 0.2643 4.07

45 singlet∆E (eV): 5.95Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4180 101a -0.5469 1.1
88a -8.3975 99a -0.9301 1.17
89a -8.3375 98a -1.1327 11.67
89a -8.3375 99a -0.9301 1.32
89a -8.3375 100a -0.7230 18.86
89a -8.3375 101a -0.5469 18.34
89a -8.3375 102a -0.3649 2.05
90a -7.4240 100a -0.7230 20.59
90a -7.4240 101a -0.5469 1.22
91a -7.2751 102a -0.3649 1.12

46 singlet∆E (eV): 5.96Osc. strength : 6.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.3975 100a -0.7230 1.08
89a -8.3375 98a -1.1327 2.61
89a -8.3375 100a -0.7230 1.85
89a -8.3375 101a -0.5469 3.34
90a -7.4240 100a -0.7230 1.84
91a -7.2751 102a -0.3649 2.64
92a -7.1234 102a -0.3649 13.56
93a -6.7480 103a -0.1277 3.38
93a -6.7480 105a 0.2643 1.37
95a -6.6987 103a -0.1277 2.11

47 singlet∆E (eV): 5.99Osc. strength : 1.08E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 98a -1.1327 5.54
87a -8.4180 99a -0.9301 2
88a -8.3975 99a -0.9301 2.17
89a -8.3375 98a -1.1327 1.81
89a -8.3375 100a -0.7230 9.01
89a -8.3375 101a -0.5469 10.4
90a -7.4240 100a -0.7230 53.29
90a -7.4240 101a -0.5469 1.8
91a -7.2751 101a -0.5469 1.31

48 singlet∆E (eV): 6.01Osc. strength : 5.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4180 98a -1.1327 5.02
87a -8.4180 100a -0.7230 20.82
87a -8.4180 101a -0.5469 5.17
88a -8.3975 98a -1.1327 6.56
88a -8.3975 100a -0.7230 28.87
88a -8.3975 101a -0.5469 7.86
88a -8.3975 102a -0.3649 1.02
89a -8.3375 98a -1.1327 1.34
89a -8.3375 100a -0.7230 4.46
89a -8.3375 101a -0.5469 1.61

49 singlet∆E (eV): 6.03Osc. strength : 5.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 98a -1.1327 1.84
87a -8.4180 98a -1.1327 1.23
88a -8.3975 99a -0.9301 1.32
88a -8.3975 100a -0.7230 1.22
89a -8.3375 98a -1.1327 1.02
90a -7.4240 100a -0.7230 2.54
90a -7.4240 101a -0.5469 4.22
91a -7.2751 101a -0.5469 67.3
91a -7.2751 102a -0.3649 1.37
92a -7.1234 100a -0.7230 1.29

50 singlet∆E (eV): 6.07Osc. strength : 2.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 103a -0.1277 1.01
91a -7.2751 103a -0.1277 1.11
93a -6.7480 103a -0.1277 2
93a -6.7480 105a 0.2643 1.34
95a -6.6987 103a -0.1277 5.54
95a -6.6987 105a 0.2643 1.72
96a -6.4838 104a 0.1181 10.88
96a -6.4838 105a 0.2643 9.92
96a -6.4838 106a 0.3872 11.92
97a -6.1556 103a -0.1277 1.59

51 singlet∆E (eV): 6.11Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4180 98a -1.1327 1.03
88a -8.3975 98a -1.1327 1.04
90a -7.4240 101a -0.5469 34.2
91a -7.2751 100a -0.7230 1.33
91a -7.2751 101a -0.5469 2.42
93a -6.7480 104a 0.1181 1.04
95a -6.6987 104a 0.1181 1.06
95a -6.6987 106a 0.3872 1.87
96a -6.4838 104a 0.1181 4.43
96a -6.4838 105a 0.2643 4.09

52 singlet∆E (eV): 6.12Osc. strength : 3.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4180 98a -1.1327 1.85
88a -8.3975 98a -1.1327 1.7
90a -7.4240 101a -0.5469 33.88
91a -7.2751 100a -0.7230 1.14
91a -7.2751 101a -0.5469 2.11
95a -6.6987 105a 0.2643 1.61
95a -6.6987 106a 0.3872 1.43
96a -6.4838 105a 0.2643 6.05
96a -6.4838 106a 0.3872 4.09
96a -6.4838 107a 0.6238 1.36

53 singlet∆E (eV): 6.13Osc. strength : 2.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.3375 98a -1.1327 1.27
90a -7.4240 101a -0.5469 3.34
91a -7.2751 103a -0.1277 1.85
92a -7.1234 103a -0.1277 1.77
93a -6.7480 103a -0.1277 1.78
93a -6.7480 104a 0.1181 9.7
95a -6.6987 104a 0.1181 15.65
96a -6.4838 103a -0.1277 1.55
96a -6.4838 104a 0.1181 12.99
96a -6.4838 106a 0.3872 9.32

54 singlet∆E (eV): 6.17Osc. strength : 4.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 103a -0.1277 7.2
91a -7.2751 104a 0.1181 3.23
92a -7.1234 103a -0.1277 5.46
92a -7.1234 104a 0.1181 5.16
93a -6.7480 103a -0.1277 1.26
93a -6.7480 104a 0.1181 1.43
95a -6.6987 104a 0.1181 1.62
95a -6.6987 105a 0.2643 2.89
96a -6.4838 104a 0.1181 4.47
96a -6.4838 106a 0.3872 8.71

55 singlet∆E (eV): 6.20Osc. strength : 2.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.3975 99a -0.9301 1.12
89a -8.3375 98a -1.1327 16.16
89a -8.3375 99a -0.9301 10.6
89a -8.3375 100a -0.7230 1.61
89a -8.3375 101a -0.5469 3.75
91a -7.2751 102a -0.3649 34.78
92a -7.1234 102a -0.3649 14.36
96a -6.4838 106a 0.3872 4.45

56 singlet∆E (eV): 6.22Osc. strength : 5.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 98a -1.1327 1.52
87a -8.4180 99a -0.9301 1.93
89a -8.3375 98a -1.1327 23.17
89a -8.3375 99a -0.9301 18.92
89a -8.3375 100a -0.7230 3.06
89a -8.3375 101a -0.5469 5.7
91a -7.2751 102a -0.3649 21.04
92a -7.1234 102a -0.3649 8.63
96a -6.4838 106a 0.3872 2.24
97a -6.1556 107a 0.6238 2.06

57 singlet∆E (eV): 6.23Osc. strength : 7.71E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4180 98a -1.1327 5.51
87a -8.4180 99a -0.9301 2.53
88a -8.3975 98a -1.1327 12.32
88a -8.3975 99a -0.9301 3.15
89a -8.3375 99a -0.9301 2.58
90a -7.4240 103a -0.1277 2.35
91a -7.2751 104a 0.1181 1.07
92a -7.1234 104a 0.1181 1.43
93a -6.7480 106a 0.3872 1.39
93a -6.7480 107a 0.6238 2.49

58 singlet∆E (eV): 6.24Osc. strength : 1.05E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4180 98a -1.1327 3.03
88a -8.3975 98a -1.1327 1.82
89a -8.3375 99a -0.9301 1.39
91a -7.2751 102a -0.3649 6.89
92a -7.1234 103a -0.1277 1.92
93a -6.7480 106a 0.3872 1.06
94a -6.7122 103a -0.1277 1.43
94a -6.7122 104a 0.1181 1.3
95a -6.6987 103a -0.1277 2.63
95a -6.6987 104a 0.1181 14.7

59 singlet∆E (eV): 6.25Osc. strength : 6.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4180 98a -1.1327 1.34
92a -7.1234 103a -0.1277 1.93
93a -6.7480 103a -0.1277 1.76
93a -6.7480 104a 0.1181 2.15
94a -6.7122 103a -0.1277 33.72
94a -6.7122 104a 0.1181 33.15
94a -6.7122 105a 0.2643 1.1
94a -6.7122 107a 0.6238 7.87
94a -6.7122 110a 0.8465 3.06
94a -6.7122 111a 0.9097 2.08

60 singlet∆E (eV): 6.26Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4180 98a -1.1327 9.91
87a -8.4180 99a -0.9301 2.59
88a -8.3975 98a -1.1327 6.09
88a -8.3975 99a -0.9301 2.98
88a -8.3975 100a -0.7230 1.59
89a -8.3375 99a -0.9301 1.64
91a -7.2751 102a -0.3649 3.47
92a -7.1234 103a -0.1277 6.96
93a -6.7480 103a -0.1277 6.62
93a -6.7480 104a 0.1181 1.82

61 singlet∆E (eV): 6.26Osc. strength : 2.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4180 98a -1.1327 3.7
87a -8.4180 99a -0.9301 2.7
88a -8.3975 98a -1.1327 5.07
88a -8.3975 99a -0.9301 1.99
88a -8.3975 100a -0.7230 1
89a -8.3375 98a -1.1327 2.55
92a -7.1234 103a -0.1277 3.78
93a -6.7480 103a -0.1277 6.87
93a -6.7480 104a 0.1181 5.9
95a -6.6987 103a -0.1277 1.78

62 singlet∆E (eV): 6.27Osc. strength : 3.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2751 103a -0.1277 1.12
92a -7.1234 103a -0.1277 4.62
93a -6.7480 103a -0.1277 7.59
93a -6.7480 104a 0.1181 21.6
93a -6.7480 106a 0.3872 1.06
94a -6.7122 104a 0.1181 1.28
95a -6.6987 103a -0.1277 2.14
95a -6.6987 108a 0.7204 1.04
95a -6.6987 109a 0.7407 1.35
95a -6.6987 111a 0.9097 3.17

63 singlet∆E (eV): 6.29Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4180 98a -1.1327 3.09
88a -8.3975 98a -1.1327 2.55
89a -8.3375 99a -0.9301 1.02
90a -7.4240 102a -0.3649 1.61
91a -7.2751 105a 0.2643 1.45
92a -7.1234 103a -0.1277 21.44
92a -7.1234 105a 0.2643 1.38
93a -6.7480 103a -0.1277 4.06
93a -6.7480 104a 0.1181 2.11
93a -6.7480 109a 0.7407 2.16

64 singlet∆E (eV): 6.32Osc. strength : 2.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4180 98a -1.1327 2.06
88a -8.3975 98a -1.1327 1.14
90a -7.4240 101a -0.5469 1.66
90a -7.4240 102a -0.3649 61.76
90a -7.4240 103a -0.1277 1.62
91a -7.2751 105a 0.2643 1.54
92a -7.1234 102a -0.3649 2.24
92a -7.1234 103a -0.1277 5.72
92a -7.1234 105a 0.2643 2.53
95a -6.6987 102a -0.3649 2.19

65 singlet∆E (eV): 6.34Osc. strength : 9.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 102a -0.3649 4.72
90a -7.4240 103a -0.1277 1.08
90a -7.4240 104a 0.1181 1.55
91a -7.2751 103a -0.1277 2.01
92a -7.1234 103a -0.1277 15.08
93a -6.7480 106a 0.3872 4.37
95a -6.6987 105a 0.2643 6.11
95a -6.6987 106a 0.3872 4.35
96a -6.4838 105a 0.2643 6.88
96a -6.4838 106a 0.3872 4.2

66 singlet∆E (eV): 6.35Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 102a -0.3649 1.75
90a -7.4240 104a 0.1181 1.95
91a -7.2751 103a -0.1277 13.87
91a -7.2751 105a 0.2643 1.18
92a -7.1234 105a 0.2643 6.52
94a -6.7122 105a 0.2643 1.79
94a -6.7122 106a 0.3872 3.18
94a -6.7122 107a 0.6238 1.51
94a -6.7122 111a 0.9097 1.55
95a -6.6987 108a 0.7204 1.02

67 singlet∆E (eV): 6.35Osc. strength : 6.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 102a -0.3649 9.36
90a -7.4240 103a -0.1277 13.27
91a -7.2751 104a 0.1181 3.65
91a -7.2751 105a 0.2643 1.42
92a -7.1234 104a 0.1181 4.34
92a -7.1234 105a 0.2643 3.96
93a -6.7480 105a 0.2643 1.86
94a -6.7122 105a 0.2643 1.56
95a -6.6987 105a 0.2643 14.85
95a -6.6987 106a 0.3872 1.52

68 singlet∆E (eV): 6.38Osc. strength : 1.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 103a -0.1277 1.08
90a -7.4240 104a 0.1181 2.58
91a -7.2751 103a -0.1277 25.62
92a -7.1234 104a 0.1181 1.29
92a -7.1234 105a 0.2643 2.67
92a -7.1234 106a 0.3872 1.13
93a -6.7480 104a 0.1181 1.98
93a -6.7480 111a 0.9097 1.05
95a -6.6987 104a 0.1181 9.77
95a -6.6987 105a 0.2643 1.05

69 singlet∆E (eV): 6.38Osc. strength : 1.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7480 111a 0.9097 1.47
94a -6.7122 104a 0.1181 7.04
94a -6.7122 105a 0.2643 6.83
94a -6.7122 106a 0.3872 6.49
94a -6.7122 107a 0.6238 9.9
94a -6.7122 110a 0.8465 4.17
94a -6.7122 111a 0.9097 11.81
94a -6.7122 112a 0.9745 1.96
94a -6.7122 114a 1.0826 3.13
97a -6.1556 112a 0.9745 6.05

70 singlet∆E (eV): 6.40Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2751 103a -0.1277 2.57
91a -7.2751 105a 0.2643 1.27
92a -7.1234 103a -0.1277 1.38
92a -7.1234 105a 0.2643 2.62
92a -7.1234 107a 0.6238 1.12
93a -6.7480 103a -0.1277 1.28
93a -6.7480 104a 0.1181 1.44
93a -6.7480 105a 0.2643 2.31
93a -6.7480 106a 0.3872 2.15
93a -6.7480 107a 0.6238 2.23

71 singlet∆E (eV): 6.40Osc. strength : 2.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2751 103a -0.1277 6.15
93a -6.7480 103a -0.1277 1.06
93a -6.7480 104a 0.1181 9.36
93a -6.7480 105a 0.2643 6.72
93a -6.7480 106a 0.3872 6.51
93a -6.7480 109a 0.7407 2.54
93a -6.7480 111a 0.9097 3.5
93a -6.7480 112a 0.9745 3.16
94a -6.7122 107a 0.6238 2.66
94a -6.7122 110a 0.8465 1.6

72 singlet∆E (eV): 6.41Osc. strength : 3.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4180 98a -1.1327 1.4
88a -8.3975 98a -1.1327 1.79
90a -7.4240 102a -0.3649 1.41
90a -7.4240 103a -0.1277 10.34
91a -7.2751 104a 0.1181 1.56
92a -7.1234 103a -0.1277 2.31
92a -7.1234 104a 0.1181 5.54
92a -7.1234 107a 0.6238 2.63
92a -7.1234 109a 0.7407 1.01
93a -6.7480 105a 0.2643 2.42

73 singlet∆E (eV): 6.43Osc. strength : 4.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4180 98a -1.1327 5.4
88a -8.3975 98a -1.1327 4.31
90a -7.4240 102a -0.3649 1.37
93a -6.7480 104a 0.1181 2.48
93a -6.7480 105a 0.2643 17.97
93a -6.7480 106a 0.3872 2.63
93a -6.7480 108a 0.7204 5.26
93a -6.7480 109a 0.7407 1.1
93a -6.7480 111a 0.9097 4.24
93a -6.7480 112a 0.9745 5.69

74 singlet∆E (eV): 6.44Osc. strength : 1.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 99a -0.9301 3.93
87a -8.4180 98a -1.1327 24.74
88a -8.3975 98a -1.1327 21.63
90a -7.4240 101a -0.5469 4.49
90a -7.4240 102a -0.3649 3.17
93a -6.7480 105a 0.2643 4.34
93a -6.7480 106a 0.3872 1.16
93a -6.7480 108a 0.7204 1.27
93a -6.7480 112a 0.9745 1.15
94a -6.7122 110a 0.8465 1.34

75 singlet∆E (eV): 6.45Osc. strength : 1.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7480 106a 0.3872 1.3
94a -6.7122 105a 0.2643 11.41
94a -6.7122 106a 0.3872 27.52
94a -6.7122 108a 0.7204 2.22
94a -6.7122 110a 0.8465 16.07
94a -6.7122 111a 0.9097 3.98
94a -6.7122 113a 1.0272 2.09
94a -6.7122 114a 1.0826 3.61
95a -6.6987 105a 0.2643 1.92
96a -6.4838 108a 0.7204 1.85

76 singlet∆E (eV): 6.46Osc. strength : 2.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4180 98a -1.1327 1.26
88a -8.3975 98a -1.1327 1.04
90a -7.4240 103a -0.1277 1.07
91a -7.2751 103a -0.1277 7.31
91a -7.2751 104a 0.1181 1.4
91a -7.2751 105a 0.2643 2.99
91a -7.2751 107a 0.6238 2.02
92a -7.1234 105a 0.2643 3.55
92a -7.1234 107a 0.6238 2.42
92a -7.1234 109a 0.7407 1.5

77 singlet∆E (eV): 6.48Osc. strength : 4.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 103a -0.1277 2.16
91a -7.2751 105a 0.2643 2.11
91a -7.2751 107a 0.6238 1.31
91a -7.2751 109a 0.7407 1.24
92a -7.1234 104a 0.1181 3.05
92a -7.1234 105a 0.2643 5.36
92a -7.1234 107a 0.6238 1.74
93a -6.7480 105a 0.2643 3.89
93a -6.7480 106a 0.3872 3.26
94a -6.7122 105a 0.2643 1.66

78 singlet∆E (eV): 6.51Osc. strength : 5.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2751 103a -0.1277 2.78
92a -7.1234 105a 0.2643 1.02
93a -6.7480 105a 0.2643 11.15
93a -6.7480 106a 0.3872 10.84
94a -6.7122 105a 0.2643 2.73
94a -6.7122 106a 0.3872 1.37
95a -6.6987 106a 0.3872 15.17
95a -6.6987 107a 0.6238 2.26
96a -6.4838 107a 0.6238 1.77
96a -6.4838 108a 0.7204 2.1

79 singlet∆E (eV): 6.53Osc. strength : 9.86E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7480 105a 0.2643 1.19
93a -6.7480 106a 0.3872 2.17
94a -6.7122 104a 0.1181 2.86
94a -6.7122 105a 0.2643 38.84
94a -6.7122 106a 0.3872 24.21
94a -6.7122 109a 0.7407 7.84
94a -6.7122 112a 0.9745 1.58
94a -6.7122 113a 1.0272 1.05
94a -6.7122 114a 1.0826 1.15
94a -6.7122 115a 1.2395 1.16

80 singlet∆E (eV): 6.54Osc. strength : 5.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 103a -0.1277 2.75
92a -7.1234 104a 0.1181 2.11
92a -7.1234 106a 0.3872 2.93
93a -6.7480 108a 0.7204 1.55
95a -6.6987 107a 0.6238 3.51
95a -6.6987 108a 0.7204 1.44
96a -6.4838 107a 0.6238 13.35
96a -6.4838 108a 0.7204 11.17
96a -6.4838 109a 0.7407 11.46
96a -6.4838 110a 0.8465 9.13

81 singlet∆E (eV): 6.57Osc. strength : 4.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7480 105a 0.2643 15.64
93a -6.7480 106a 0.3872 16.75
93a -6.7480 110a 0.8465 1.47
93a -6.7480 111a 0.9097 1.48
95a -6.6987 105a 0.2643 10.96
95a -6.6987 106a 0.3872 6.74
96a -6.4838 107a 0.6238 1.78
96a -6.4838 108a 0.7204 19.05
97a -6.1556 111a 0.9097 2.16
97a -6.1556 112a 0.9745 2.2

82 singlet∆E (eV): 6.58Osc. strength : 4.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.1234 106a 0.3872 1.05
93a -6.7480 104a 0.1181 2.15
93a -6.7480 105a 0.2643 2.85
93a -6.7480 106a 0.3872 16.15
95a -6.6987 105a 0.2643 2.52
95a -6.6987 106a 0.3872 3.54
95a -6.6987 107a 0.6238 1.08
95a -6.6987 108a 0.7204 1.08
95a -6.6987 110a 0.8465 1.09
96a -6.4838 107a 0.6238 8.43

83 singlet∆E (eV): 6.63Osc. strength : 4.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 98a -1.1327 2.1
88a -8.3975 99a -0.9301 1.25
89a -8.3375 98a -1.1327 1.24
89a -8.3375 99a -0.9301 3.16
91a -7.2751 103a -0.1277 1.34
92a -7.1234 105a 0.2643 3.42
93a -6.7480 105a 0.2643 1.45
93a -6.7480 106a 0.3872 1.15
93a -6.7480 108a 0.7204 3.07
93a -6.7480 112a 0.9745 1.13

84 singlet∆E (eV): 6.64Osc. strength : 4.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4180 98a -1.1327 1.43
88a -8.3975 98a -1.1327 3.82
88a -8.3975 99a -0.9301 1.49
89a -8.3375 98a -1.1327 26.73
89a -8.3375 99a -0.9301 50.13
89a -8.3375 101a -0.5469 4.44
96a -6.4838 109a 0.7407 1.56
96a -6.4838 110a 0.8465 1.08
97a -6.1556 115a 1.2395 1.2

85 singlet∆E (eV): 6.64Osc. strength : 1.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 103a -0.1277 11.1
91a -7.2751 104a 0.1181 1.62
92a -7.1234 104a 0.1181 1.67
92a -7.1234 105a 0.2643 1.42
93a -6.7480 105a 0.2643 1.33
93a -6.7480 107a 0.6238 1.84
93a -6.7480 108a 0.7204 3.37
93a -6.7480 109a 0.7407 1.48
95a -6.6987 107a 0.6238 6.24
95a -6.6987 108a 0.7204 8.01

86 singlet∆E (eV): 6.66Osc. strength : 2.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2751 103a -0.1277 5.58
92a -7.1234 106a 0.3872 1.33
93a -6.7480 106a 0.3872 2.37
94a -6.7122 106a 0.3872 2.23
95a -6.6987 108a 0.7204 3.87
95a -6.6987 111a 0.9097 1.16
96a -6.4838 109a 0.7407 12.19
96a -6.4838 111a 0.9097 2.98
96a -6.4838 112a 0.9745 13.54
96a -6.4838 113a 1.0272 3.67

87 singlet∆E (eV): 6.69Osc. strength : 1.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 103a -0.1277 8.8
91a -7.2751 103a -0.1277 1.24
91a -7.2751 104a 0.1181 5.82
92a -7.1234 104a 0.1181 50.47
92a -7.1234 109a 0.7407 1.76
93a -6.7480 108a 0.7204 1.2
96a -6.4838 107a 0.6238 1.25
96a -6.4838 109a 0.7407 1.13
97a -6.1556 112a 0.9745 1.07
97a -6.1556 115a 1.2395 10.02

88 singlet∆E (eV): 6.71Osc. strength : 8.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 98a -1.1327 3.1
87a -8.4180 98a -1.1327 4.9
87a -8.4180 99a -0.9301 9.22
87a -8.4180 101a -0.5469 1.74
88a -8.3975 98a -1.1327 8.49
88a -8.3975 99a -0.9301 42.24
88a -8.3975 101a -0.5469 3.82
89a -8.3375 99a -0.9301 1.84
89a -8.3375 101a -0.5469 1.3
95a -6.6987 107a 0.6238 1.53

89 singlet∆E (eV): 6.71Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4180 99a -0.9301 3.19
88a -8.3975 98a -1.1327 2.64
88a -8.3975 99a -0.9301 6.43
92a -7.1234 104a 0.1181 4.27
93a -6.7480 106a 0.3872 1.56
93a -6.7480 107a 0.6238 4.08
93a -6.7480 108a 0.7204 2.47
93a -6.7480 109a 0.7407 1.11
95a -6.6987 107a 0.6238 4.23
95a -6.6987 108a 0.7204 1.29

90 singlet∆E (eV): 6.73Osc. strength : 1.64E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 98a -1.1327 6.56
87a -8.4180 99a -0.9301 10.45
88a -8.3975 98a -1.1327 1.17
88a -8.3975 100a -0.7230 1.14
89a -8.3375 98a -1.1327 1.25
90a -7.4240 100a -0.7230 1.46
93a -6.7480 105a 0.2643 2.45
93a -6.7480 108a 0.7204 12.82
93a -6.7480 109a 0.7407 1.23
95a -6.6987 104a 0.1181 1.06

91 singlet∆E (eV): 6.75Osc. strength : 1.70E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 98a -1.1327 6.28
87a -8.4180 99a -0.9301 3.14
91a -7.2751 105a 0.2643 2.97
92a -7.1234 106a 0.3872 1.71
93a -6.7480 107a 0.6238 2.31
93a -6.7480 110a 0.8465 1.57
95a -6.6987 107a 0.6238 10.71
95a -6.6987 108a 0.7204 1.14
95a -6.6987 110a 0.8465 5.2
96a -6.4838 107a 0.6238 4.88

92 singlet∆E (eV): 6.76Osc. strength : 4.32E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 98a -1.1327 18.64
87a -8.4180 99a -0.9301 3.8
89a -8.3375 98a -1.1327 1.36
89a -8.3375 101a -0.5469 1.14
90a -7.4240 100a -0.7230 2.67
91a -7.2751 106a 0.3872 1.19
92a -7.1234 104a 0.1181 3
93a -6.7480 107a 0.6238 2.32
93a -6.7480 108a 0.7204 2.63
95a -6.6987 106a 0.3872 1.26

93 singlet∆E (eV): 6.77Osc. strength : 3.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 98a -1.1327 1.42
87a -8.4180 100a -0.7230 1.39
90a -7.4240 103a -0.1277 5.66
91a -7.2751 104a 0.1181 10.22
93a -6.7480 106a 0.3872 1.2
93a -6.7480 108a 0.7204 2.12
93a -6.7480 109a 0.7407 4.94
94a -6.7122 104a 0.1181 1.16
94a -6.7122 105a 0.2643 4.11
94a -6.7122 106a 0.3872 4.12

94 singlet∆E (eV): 6.79Osc. strength : 4.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 98a -1.1327 4.52
87a -8.4180 99a -0.9301 9.58
87a -8.4180 100a -0.7230 6.44
88a -8.3975 99a -0.9301 3.42
88a -8.3975 100a -0.7230 3.58
90a -7.4240 103a -0.1277 9.68
91a -7.2751 104a 0.1181 9.73
92a -7.1234 105a 0.2643 2.16
93a -6.7480 107a 0.6238 3.53
93a -6.7480 109a 0.7407 2.85

95 singlet∆E (eV): 6.80Osc. strength : 3.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 98a -1.1327 15.39
87a -8.4180 98a -1.1327 1.36
87a -8.4180 99a -0.9301 16.98
87a -8.4180 100a -0.7230 7.02
88a -8.3975 99a -0.9301 6.38
88a -8.3975 100a -0.7230 3.43
90a -7.4240 103a -0.1277 2.38
91a -7.2751 104a 0.1181 7.53
94a -6.7122 104a 0.1181 1.06
94a -6.7122 105a 0.2643 1.98

96 singlet∆E (eV): 6.80Osc. strength : 7.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 98a -1.1327 1.3
90a -7.4240 103a -0.1277 3.62
91a -7.2751 104a 0.1181 8.66
92a -7.1234 105a 0.2643 1.43
92a -7.1234 106a 0.3872 1.33
93a -6.7480 107a 0.6238 2.14
93a -6.7480 108a 0.7204 1.63
93a -6.7480 110a 0.8465 1.01
93a -6.7480 112a 0.9745 1.17
94a -6.7122 107a 0.6238 2.57

97 singlet∆E (eV): 6.82Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 98a -1.1327 1.22
90a -7.4240 104a 0.1181 1.02
91a -7.2751 103a -0.1277 5.42
91a -7.2751 104a 0.1181 7.17
91a -7.2751 105a 0.2643 2.61
91a -7.2751 106a 0.3872 3.23
91a -7.2751 107a 0.6238 2.21
91a -7.2751 109a 0.7407 1.01
91a -7.2751 110a 0.8465 1.08
91a -7.2751 112a 0.9745 1.01

98 singlet∆E (eV): 6.82Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.1234 107a 0.6238 1.45
93a -6.7480 105a 0.2643 1.61
93a -6.7480 112a 0.9745 1.16
93a -6.7480 113a 1.0272 1.67
95a -6.6987 107a 0.6238 18.33
95a -6.6987 108a 0.7204 3.16
95a -6.6987 109a 0.7407 1.76
95a -6.6987 110a 0.8465 4.87
95a -6.6987 113a 1.0272 3.76
96a -6.4838 110a 0.8465 1.64

99 singlet∆E (eV): 6.84Osc. strength : 5.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 103a -0.1277 3.13
90a -7.4240 104a 0.1181 4.41
91a -7.2751 103a -0.1277 1.72
91a -7.2751 104a 0.1181 9.94
91a -7.2751 109a 0.7407 1.85
91a -7.2751 112a 0.9745 1.06
92a -7.1234 105a 0.2643 7.12
92a -7.1234 107a 0.6238 8.41
93a -6.7480 109a 0.7407 4
95a -6.6987 107a 0.6238 1.92

100 singlet∆E (eV): 6.84Osc. strength : 1.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4180 99a -0.9301 2.34
88a -8.3975 99a -0.9301 1.39
90a -7.4240 104a 0.1181 6.05
90a -7.4240 106a 0.3872 2.62
91a -7.2751 104a 0.1181 4.06
91a -7.2751 106a 0.3872 2.02
92a -7.1234 103a -0.1277 1.43
92a -7.1234 105a 0.2643 9.38
92a -7.1234 106a 0.3872 16.19
92a -7.1234 107a 0.6238 1.05

101 singlet∆E (eV): 6.85Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 104a 0.1181 19.23
91a -7.2751 103a -0.1277 2.62
91a -7.2751 104a 0.1181 1.86
91a -7.2751 105a 0.2643 1.23
91a -7.2751 106a 0.3872 2.96
92a -7.1234 103a -0.1277 1.25
92a -7.1234 104a 0.1181 2.05
92a -7.1234 111a 0.9097 1.33
93a -6.7480 107a 0.6238 4.76
93a -6.7480 109a 0.7407 1.32

102 singlet∆E (eV): 6.86Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4180 99a -0.9301 1.34
90a -7.4240 104a 0.1181 1.18
92a -7.1234 105a 0.2643 1.28
92a -7.1234 106a 0.3872 2.25
93a -6.7480 104a 0.1181 1.21
93a -6.7480 106a 0.3872 1.5
93a -6.7480 107a 0.6238 25.85
93a -6.7480 108a 0.7204 3.9
93a -6.7480 109a 0.7407 4.08
94a -6.7122 105a 0.2643 1.13

103 singlet∆E (eV): 6.87Osc. strength : 5.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 99a -0.9301 1.5
91a -7.2751 105a 0.2643 1.2
92a -7.1234 105a 0.2643 3.95
92a -7.1234 106a 0.3872 3.4
93a -6.7480 107a 0.6238 5.85
93a -6.7480 112a 0.9745 1.86
94a -6.7122 104a 0.1181 2.04
94a -6.7122 105a 0.2643 2.45
94a -6.7122 106a 0.3872 1.43
94a -6.7122 108a 0.7204 17.69

104 singlet∆E (eV): 6.88Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.3375 100a -0.7230 4.67
89a -8.3375 101a -0.5469 3.19
90a -7.4240 104a 0.1181 1.81
92a -7.1234 105a 0.2643 1.92
92a -7.1234 106a 0.3872 2.88
93a -6.7480 106a 0.3872 1.86
93a -6.7480 109a 0.7407 1.77
93a -6.7480 110a 0.8465 1.05
94a -6.7122 108a 0.7204 3.6
94a -6.7122 109a 0.7407 1.41

105 singlet∆E (eV): 6.88Osc. strength : 3.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 98a -1.1327 6.9
87a -8.4180 99a -0.9301 3.19
87a -8.4180 100a -0.7230 11.79
89a -8.3375 100a -0.7230 27.4
89a -8.3375 101a -0.5469 19.54
90a -7.4240 104a 0.1181 1.64
93a -6.7480 107a 0.6238 1.1
93a -6.7480 108a 0.7204 1.84
93a -6.7480 110a 0.8465 2.4
96a -6.4838 111a 0.9097 1.14

106 singlet∆E (eV): 6.89Osc. strength : 4.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4180 99a -0.9301 1.35
87a -8.4180 100a -0.7230 1.1
88a -8.3975 99a -0.9301 1.21
88a -8.3975 100a -0.7230 4.12
89a -8.3375 100a -0.7230 9.92
89a -8.3375 101a -0.5469 4.42
90a -7.4240 104a 0.1181 11.87
91a -7.2751 105a 0.2643 1.8
91a -7.2751 112a 0.9745 1.05
92a -7.1234 105a 0.2643 1.35

107 singlet∆E (eV): 6.91Osc. strength : 3.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 98a -1.1327 1.06
87a -8.4180 100a -0.7230 4.47
88a -8.3975 100a -0.7230 5.05
89a -8.3375 100a -0.7230 1.17
90a -7.4240 104a 0.1181 1.61
91a -7.2751 104a 0.1181 1.35
93a -6.7480 108a 0.7204 2.46
93a -6.7480 114a 1.0826 1.21
95a -6.6987 107a 0.6238 1.43
95a -6.6987 108a 0.7204 16.19

108 singlet∆E (eV): 6.91Osc. strength : 4.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 99a -0.9301 28.87
86a -8.5668 100a -0.7230 2.54
87a -8.4180 98a -1.1327 2.34
87a -8.4180 100a -0.7230 3.46
88a -8.3975 98a -1.1327 2.03
88a -8.3975 100a -0.7230 3.12
88a -8.3975 101a -0.5469 1.07
89a -8.3375 100a -0.7230 2.44
90a -7.4240 104a 0.1181 4.58
90a -7.4240 106a 0.3872 2.69

109 singlet∆E (eV): 6.92Osc. strength : 6.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 98a -1.1327 1.15
86a -8.5668 99a -0.9301 13.33
87a -8.4180 98a -1.1327 1.19
87a -8.4180 99a -0.9301 4.17
87a -8.4180 100a -0.7230 7.45
88a -8.3975 99a -0.9301 2.64
88a -8.3975 100a -0.7230 4.67
88a -8.3975 101a -0.5469 1.91
88a -8.3975 102a -0.3649 1.58
89a -8.3375 100a -0.7230 2.86

110 singlet∆E (eV): 6.93Osc. strength : 3.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 99a -0.9301 2.16
90a -7.4240 104a 0.1181 4.61
91a -7.2751 104a 0.1181 1.42
91a -7.2751 105a 0.2643 3.37
91a -7.2751 106a 0.3872 3.53
93a -6.7480 109a 0.7407 1.14
93a -6.7480 110a 0.8465 4.06
94a -6.7122 108a 0.7204 2.15
94a -6.7122 109a 0.7407 1.34
94a -6.7122 110a 0.8465 1.06

111 singlet∆E (eV): 6.93Osc. strength : 5.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 99a -0.9301 17.32
87a -8.4180 98a -1.1327 1.17
87a -8.4180 100a -0.7230 1.75
88a -8.3975 100a -0.7230 1.16
90a -7.4240 104a 0.1181 1.18
93a -6.7480 106a 0.3872 1.05
93a -6.7480 108a 0.7204 12.11
93a -6.7480 110a 0.8465 13.43
93a -6.7480 112a 0.9745 2.31
93a -6.7480 113a 1.0272 1.11

112 singlet∆E (eV): 6.94Osc. strength : 5.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4180 99a -0.9301 1.33
87a -8.4180 101a -0.5469 1.07
90a -7.4240 105a 0.2643 6.86
90a -7.4240 106a 0.3872 6.47
91a -7.2751 105a 0.2643 2.25
91a -7.2751 106a 0.3872 2.59
91a -7.2751 107a 0.6238 1.44
91a -7.2751 108a 0.7204 1.38
92a -7.1234 107a 0.6238 1.15
93a -6.7480 106a 0.3872 1.44

113 singlet∆E (eV): 6.95Osc. strength : 8.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 98a -1.1327 1.64
86a -8.5668 99a -0.9301 12.31
87a -8.4180 100a -0.7230 3.65
88a -8.3975 101a -0.5469 1.75
90a -7.4240 105a 0.2643 3.84
90a -7.4240 106a 0.3872 4.76
91a -7.2751 105a 0.2643 9.04
91a -7.2751 107a 0.6238 1
92a -7.1234 105a 0.2643 1.78
92a -7.1234 107a 0.6238 1.58

114 singlet∆E (eV): 6.96Osc. strength : 5.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4180 100a -0.7230 1.44
90a -7.4240 105a 0.2643 1.31
90a -7.4240 106a 0.3872 4.44
91a -7.2751 105a 0.2643 13.18
91a -7.2751 106a 0.3872 13.2
91a -7.2751 107a 0.6238 1.4
92a -7.1234 106a 0.3872 2.23
92a -7.1234 110a 0.8465 2.49
92a -7.1234 111a 0.9097 2.93
93a -6.7480 110a 0.8465 2.46

115 singlet∆E (eV): 6.98Osc. strength : 5.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4180 98a -1.1327 1.04
87a -8.4180 100a -0.7230 2.22
87a -8.4180 101a -0.5469 19.13
88a -8.3975 99a -0.9301 4.26
88a -8.3975 100a -0.7230 22.57
88a -8.3975 101a -0.5469 37.94
89a -8.3375 101a -0.5469 3.85

116 singlet∆E (eV): 6.99Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 104a 0.1181 2.6
91a -7.2751 105a 0.2643 3.75
91a -7.2751 106a 0.3872 2.67
92a -7.1234 106a 0.3872 3.16
93a -6.7480 107a 0.6238 4.1
93a -6.7480 110a 0.8465 1.24
93a -6.7480 114a 1.0826 2.19
94a -6.7122 108a 0.7204 2.78
94a -6.7122 109a 0.7407 1.86
94a -6.7122 113a 1.0272 1

117 singlet∆E (eV): 7.01Osc. strength : 3.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 100a -0.7230 1.38
87a -8.4180 101a -0.5469 1.91
88a -8.3975 100a -0.7230 1.02
90a -7.4240 105a 0.2643 2.64
90a -7.4240 106a 0.3872 1.32
91a -7.2751 105a 0.2643 3.55
91a -7.2751 106a 0.3872 2.09
91a -7.2751 107a 0.6238 1.16
92a -7.1234 106a 0.3872 3.27
93a -6.7480 110a 0.8465 4.22

118 singlet∆E (eV): 7.01Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 100a -0.7230 12.29
87a -8.4180 101a -0.5469 3.11
87a -8.4180 102a -0.3649 1.09
88a -8.3975 101a -0.5469 1.73
90a -7.4240 105a 0.2643 1.56
91a -7.2751 106a 0.3872 1.86
93a -6.7480 108a 0.7204 1.89
93a -6.7480 109a 0.7407 2.35
94a -6.7122 107a 0.6238 1.85
94a -6.7122 113a 1.0272 29.23

119 singlet∆E (eV): 7.02Osc. strength : 5.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 100a -0.7230 9.95
87a -8.4180 101a -0.5469 2.53
88a -8.3975 101a -0.5469 2.1
90a -7.4240 105a 0.2643 7.38
91a -7.2751 105a 0.2643 1.82
91a -7.2751 106a 0.3872 1.62
92a -7.1234 105a 0.2643 1.33
93a -6.7480 107a 0.6238 1.14
93a -6.7480 109a 0.7407 3.56
93a -6.7480 113a 1.0272 4.51

120 singlet∆E (eV): 7.03Osc. strength : 6.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 100a -0.7230 6.43
87a -8.4180 100a -0.7230 2.24
90a -7.4240 105a 0.2643 3.31
91a -7.2751 105a 0.2643 6.96
91a -7.2751 106a 0.3872 7.61
92a -7.1234 105a 0.2643 3.52
92a -7.1234 106a 0.3872 1.21
93a -6.7480 107a 0.6238 1.53
93a -6.7480 109a 0.7407 4.5
93a -6.7480 111a 0.9097 3.75

121 singlet∆E (eV): 7.03Osc. strength : 5.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 99a -0.9301 1.55
86a -8.5668 100a -0.7230 9.08
87a -8.4180 100a -0.7230 1.38
87a -8.4180 102a -0.3649 1.34
90a -7.4240 104a 0.1181 3.25
91a -7.2751 105a 0.2643 2.99
91a -7.2751 106a 0.3872 19.51
92a -7.1234 105a 0.2643 1.84
92a -7.1234 106a 0.3872 1.1
93a -6.7480 109a 0.7407 2.92

122 singlet∆E (eV): 7.04Osc. strength : 7.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 100a -0.7230 9.35
87a -8.4180 102a -0.3649 1.28
88a -8.3975 102a -0.3649 1.01
93a -6.7480 106a 0.3872 1.33
93a -6.7480 107a 0.6238 1.49
93a -6.7480 108a 0.7204 2.87
93a -6.7480 109a 0.7407 26.13
93a -6.7480 111a 0.9097 1.41
93a -6.7480 112a 0.9745 3.03
93a -6.7480 115a 1.2395 1.58

123 singlet∆E (eV): 7.05Osc. strength : 6.96E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 105a 0.2643 1.12
93a -6.7480 111a 0.9097 3.51
93a -6.7480 112a 0.9745 1.6
94a -6.7122 108a 0.7204 2.2
94a -6.7122 111a 0.9097 1.62
95a -6.6987 109a 0.7407 2.47
95a -6.6987 111a 0.9097 5.87
95a -6.6987 112a 0.9745 7.97
95a -6.6987 113a 1.0272 4.63
95a -6.6987 114a 1.0826 8.32

124 singlet∆E (eV): 7.08Osc. strength : 2.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 100a -0.7230 3.52
93a -6.7480 109a 0.7407 1.42
93a -6.7480 110a 0.8465 1.21
93a -6.7480 113a 1.0272 43.6
93a -6.7480 114a 1.0826 7.75
93a -6.7480 119a 1.6385 1.43
93a -6.7480 121a 1.9103 1.2
95a -6.6987 107a 0.6238 1
95a -6.6987 108a 0.7204 1.18
95a -6.6987 110a 0.8465 2.06

125 singlet∆E (eV): 7.08Osc. strength : 3.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 100a -0.7230 8.45
86a -8.5668 101a -0.5469 1.13
87a -8.4180 100a -0.7230 1.45
87a -8.4180 101a -0.5469 8.8
88a -8.3975 101a -0.5469 5.55
88a -8.3975 102a -0.3649 1.1
89a -8.3375 102a -0.3649 1.93
91a -7.2751 105a 0.2643 1.59
91a -7.2751 106a 0.3872 1.83
93a -6.7480 108a 0.7204 1.49

126 singlet∆E (eV): 7.09Osc. strength : 4.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 100a -0.7230 3.13
87a -8.4180 101a -0.5469 3.81
88a -8.3975 101a -0.5469 2.3
91a -7.2751 106a 0.3872 1.86
93a -6.7480 110a 0.8465 1.83
93a -6.7480 111a 0.9097 2.04
93a -6.7480 112a 0.9745 10.34
93a -6.7480 115a 1.2395 1.5
94a -6.7122 108a 0.7204 4.43
94a -6.7122 110a 0.8465 6.71

127 singlet∆E (eV): 7.10Osc. strength : 8.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 100a -0.7230 7.29
87a -8.4180 101a -0.5469 27
88a -8.3975 101a -0.5469 16.85
90a -7.4240 106a 0.3872 1.38
93a -6.7480 111a 0.9097 3.14
93a -6.7480 112a 0.9745 1.64
93a -6.7480 113a 1.0272 1.44
94a -6.7122 108a 0.7204 2.17
94a -6.7122 110a 0.8465 5.45
94a -6.7122 111a 0.9097 1.35

128 singlet∆E (eV): 7.11Osc. strength : 8.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 100a -0.7230 6.14
86a -8.5668 101a -0.5469 1.56
87a -8.4180 100a -0.7230 2.93
87a -8.4180 102a -0.3649 16.98
88a -8.3975 102a -0.3649 28.87
89a -8.3375 101a -0.5469 1.11
89a -8.3375 102a -0.3649 15.37
90a -7.4240 105a 0.2643 3.26
90a -7.4240 106a 0.3872 4.11
92a -7.1234 109a 0.7407 1.21

129 singlet∆E (eV): 7.14Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 100a -0.7230 3.23
87a -8.4180 101a -0.5469 1.17
88a -8.3975 101a -0.5469 1.05
89a -8.3375 102a -0.3649 3.12
90a -7.4240 105a 0.2643 20.18
90a -7.4240 106a 0.3872 3.83
91a -7.2751 106a 0.3872 1.36
92a -7.1234 108a 0.7204 1.02
92a -7.1234 110a 0.8465 2.35
93a -6.7480 113a 1.0272 2.44

130 singlet∆E (eV): 7.14Osc. strength : 2.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 100a -0.7230 1.42
90a -7.4240 105a 0.2643 4.87
90a -7.4240 106a 0.3872 7.75
90a -7.4240 110a 0.8465 1.76
91a -7.2751 107a 0.6238 1.36
91a -7.2751 108a 0.7204 1.05
92a -7.1234 107a 0.6238 3.28
92a -7.1234 108a 0.7204 2.03
92a -7.1234 111a 0.9097 1.98
93a -6.7480 113a 1.0272 3.24

131 singlet∆E (eV): 7.16Osc. strength : 2.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4180 102a -0.3649 1.03
89a -8.3375 102a -0.3649 1.53
90a -7.4240 105a 0.2643 1.12
91a -7.2751 108a 0.7204 3.58
92a -7.1234 104a 0.1181 1.3
92a -7.1234 107a 0.6238 2.71
92a -7.1234 108a 0.7204 21.29
92a -7.1234 109a 0.7407 3.7
92a -7.1234 112a 0.9745 1.07
92a -7.1234 113a 1.0272 2.19

132 singlet∆E (eV): 7.17Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 106a 0.3872 13.08
90a -7.4240 107a 0.6238 1.2
91a -7.2751 109a 0.7407 1.18
92a -7.1234 107a 0.6238 2.7
95a -6.6987 111a 0.9097 1.97
95a -6.6987 112a 0.9745 1.89
95a -6.6987 114a 1.0826 2.53
96a -6.4838 110a 0.8465 1.09
96a -6.4838 112a 0.9745 1.48
96a -6.4838 113a 1.0272 3.36

133 singlet∆E (eV): 7.18Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4180 102a -0.3649 1.15
88a -8.3975 102a -0.3649 2
89a -8.3375 102a -0.3649 2.78
90a -7.4240 105a 0.2643 4.38
92a -7.1234 108a 0.7204 6.98
93a -6.7480 112a 0.9745 1.16
94a -6.7122 107a 0.6238 1.27
94a -6.7122 109a 0.7407 8.87
94a -6.7122 110a 0.8465 2.64
94a -6.7122 111a 0.9097 2.44

134 singlet∆E (eV): 7.19Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 101a -0.5469 3.03
89a -8.3375 102a -0.3649 1.65
90a -7.4240 104a 0.1181 1.21
90a -7.4240 105a 0.2643 8.64
90a -7.4240 106a 0.3872 3.69
90a -7.4240 108a 0.7204 2.02
91a -7.2751 105a 0.2643 1.11
91a -7.2751 107a 0.6238 3.78
91a -7.2751 108a 0.7204 1.97
91a -7.2751 109a 0.7407 3.4

135 singlet∆E (eV): 7.19Osc. strength : 2.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 101a -0.5469 4.59
87a -8.4180 101a -0.5469 3.86
87a -8.4180 102a -0.3649 9.5
88a -8.3975 102a -0.3649 9.46
89a -8.3375 101a -0.5469 2.5
89a -8.3375 102a -0.3649 31.63
89a -8.3375 103a -0.1277 3.36
90a -7.4240 105a 0.2643 1.88
92a -7.1234 107a 0.6238 1.92
94a -6.7122 108a 0.7204 1.35

136 singlet∆E (eV): 7.21Osc. strength : 2.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 101a -0.5469 6.21
88a -8.3975 102a -0.3649 1.52
89a -8.3375 102a -0.3649 4.69
90a -7.4240 104a 0.1181 2.27
90a -7.4240 105a 0.2643 4.64
90a -7.4240 106a 0.3872 2.05
91a -7.2751 104a 0.1181 1.27
91a -7.2751 107a 0.6238 4.26
91a -7.2751 108a 0.7204 7.39
91a -7.2751 110a 0.8465 1.81

137 singlet∆E (eV): 7.22Osc. strength : 6.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 101a -0.5469 55.97
89a -8.3375 102a -0.3649 11.17
89a -8.3375 103a -0.1277 1.48
91a -7.2751 108a 0.7204 4.24
92a -7.1234 108a 0.7204 1.29
92a -7.1234 109a 0.7407 1.37
97a -6.1556 119a 1.6385 1.97

138 singlet∆E (eV): 7.23Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 101a -0.5469 10.84
88a -8.3975 102a -0.3649 2.1
89a -8.3375 102a -0.3649 1.62
90a -7.4240 105a 0.2643 1.78
91a -7.2751 106a 0.3872 1.11
91a -7.2751 108a 0.7204 2.89
92a -7.1234 107a 0.6238 4.81
92a -7.1234 108a 0.7204 2.94
92a -7.1234 111a 0.9097 1.27
92a -7.1234 114a 1.0826 1.74

139 singlet∆E (eV): 7.24Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 106a 0.3872 3.09
91a -7.2751 107a 0.6238 2.83
91a -7.2751 108a 0.7204 4.79
92a -7.1234 107a 0.6238 2.49
92a -7.1234 109a 0.7407 1.1
92a -7.1234 110a 0.8465 3.97
92a -7.1234 111a 0.9097 2.34
93a -6.7480 112a 0.9745 1.16
93a -6.7480 113a 1.0272 1.33
93a -6.7480 115a 1.2395 5.63

140 singlet∆E (eV): 7.26Osc. strength : 9.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4180 102a -0.3649 4.59
88a -8.3975 102a -0.3649 2.72
90a -7.4240 106a 0.3872 4.12
90a -7.4240 107a 0.6238 2.48
90a -7.4240 108a 0.7204 2.87
91a -7.2751 108a 0.7204 1.42
92a -7.1234 107a 0.6238 5
92a -7.1234 108a 0.7204 2.09
92a -7.1234 109a 0.7407 7.63
92a -7.1234 110a 0.8465 3.72

141 singlet∆E (eV): 7.27Osc. strength : 5.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.3975 102a -0.3649 1.37
92a -7.1234 110a 0.8465 1.13
93a -6.7480 107a 0.6238 2.34
93a -6.7480 111a 0.9097 24.83
93a -6.7480 112a 0.9745 17.11
93a -6.7480 114a 1.0826 1.51
93a -6.7480 115a 1.2395 1.87
94a -6.7122 109a 0.7407 1.1
94a -6.7122 111a 0.9097 6.58
94a -6.7122 112a 0.9745 1.31

142 singlet∆E (eV): 7.28Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4180 102a -0.3649 2.81
88a -8.3975 102a -0.3649 3.68
90a -7.4240 106a 0.3872 2.14
91a -7.2751 106a 0.3872 1.07
92a -7.1234 109a 0.7407 3.15
92a -7.1234 110a 0.8465 1.09
92a -7.1234 112a 0.9745 1.22
92a -7.1234 113a 1.0272 1.67
92a -7.1234 114a 1.0826 1.81
93a -6.7480 111a 0.9097 7.87

143 singlet∆E (eV): 7.28Osc. strength : 2.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4180 102a -0.3649 28.05
88a -8.3975 102a -0.3649 14.87
91a -7.2751 106a 0.3872 2.09
92a -7.1234 109a 0.7407 4.11
93a -6.7480 111a 0.9097 1.71
94a -6.7122 109a 0.7407 1.33
94a -6.7122 111a 0.9097 6.45
94a -6.7122 112a 0.9745 8.39
94a -6.7122 113a 1.0272 1.37
94a -6.7122 114a 1.0826 3.48

144 singlet∆E (eV): 7.30Osc. strength : 7.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4180 102a -0.3649 9.37
88a -8.3975 102a -0.3649 4.71
90a -7.4240 107a 0.6238 1.53
90a -7.4240 108a 0.7204 1.23
91a -7.2751 107a 0.6238 3.25
91a -7.2751 108a 0.7204 1.09
91a -7.2751 109a 0.7407 2.56
91a -7.2751 110a 0.8465 2.22
92a -7.1234 106a 0.3872 1.14
92a -7.1234 109a 0.7407 3.18

145 singlet∆E (eV): 7.30Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 105a 0.2643 2.62
91a -7.2751 107a 0.6238 2.8
91a -7.2751 111a 0.9097 1.23
91a -7.2751 112a 0.9745 1.59
92a -7.1234 108a 0.7204 2.38
92a -7.1234 109a 0.7407 7.26
92a -7.1234 110a 0.8465 23.48
92a -7.1234 111a 0.9097 1.02
92a -7.1234 112a 0.9745 4.25
92a -7.1234 113a 1.0272 1.61

146 singlet∆E (eV): 7.31Osc. strength : 4.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4180 102a -0.3649 4.85
88a -8.3975 102a -0.3649 6.64
90a -7.4240 106a 0.3872 1.63
91a -7.2751 110a 0.8465 1.28
91a -7.2751 114a 1.0826 1.79
92a -7.1234 109a 0.7407 6.41
92a -7.1234 110a 0.8465 7.18
92a -7.1234 113a 1.0272 2.29
92a -7.1234 114a 1.0826 2.02
95a -6.6987 113a 1.0272 1.01

147 singlet∆E (eV): 7.33Osc. strength : 4.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2751 110a 0.8465 2.61
92a -7.1234 110a 0.8465 2.93
92a -7.1234 111a 0.9097 1.29
92a -7.1234 113a 1.0272 2.38
92a -7.1234 114a 1.0826 3.35
93a -6.7480 110a 0.8465 20.96
93a -6.7480 111a 0.9097 2.8
93a -6.7480 113a 1.0272 4.44
93a -6.7480 114a 1.0826 19.44
94a -6.7122 114a 1.0826 1.17

148 singlet∆E (eV): 7.34Osc. strength : 6.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 110a 0.8465 4.47
90a -7.4240 111a 0.9097 3.05
90a -7.4240 114a 1.0826 1.6
91a -7.2751 110a 0.8465 5.53
92a -7.1234 108a 0.7204 2.02
92a -7.1234 110a 0.8465 4.71
92a -7.1234 111a 0.9097 7.58
92a -7.1234 112a 0.9745 3.06
92a -7.1234 113a 1.0272 4.44
92a -7.1234 114a 1.0826 8.76

149 singlet∆E (eV): 7.35Osc. strength : 1.08E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4180 102a -0.3649 1.56
88a -8.3975 102a -0.3649 2.09
88a -8.3975 103a -0.1277 1.01
90a -7.4240 107a 0.6238 1.79
91a -7.2751 107a 0.6238 1.19
91a -7.2751 108a 0.7204 4.68
91a -7.2751 109a 0.7407 1.92
92a -7.1234 109a 0.7407 3.5
92a -7.1234 111a 0.9097 2.98
92a -7.1234 112a 0.9745 1.3

150 singlet∆E (eV): 7.36Osc. strength : 2.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 107a 0.6238 3.11
90a -7.4240 109a 0.7407 1.08
91a -7.2751 106a 0.3872 1.48
91a -7.2751 107a 0.6238 6.41
91a -7.2751 109a 0.7407 4.47
91a -7.2751 113a 1.0272 1.62
92a -7.1234 108a 0.7204 2.65
92a -7.1234 109a 0.7407 5.81
92a -7.1234 110a 0.8465 5.71
92a -7.1234 114a 1.0826 1.81

151 singlet∆E (eV): 7.37Osc. strength : 3.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.3375 103a -0.1277 1.73
90a -7.4240 106a 0.3872 1.07
90a -7.4240 107a 0.6238 3.9
90a -7.4240 109a 0.7407 1.18
91a -7.2751 107a 0.6238 7.74
91a -7.2751 108a 0.7204 2.2
91a -7.2751 109a 0.7407 13.52
91a -7.2751 110a 0.8465 3.09
91a -7.2751 111a 0.9097 1.63
91a -7.2751 113a 1.0272 2.2

152 singlet∆E (eV): 7.38Osc. strength : 2.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 107a 0.6238 7.54
90a -7.4240 108a 0.7204 1.44
91a -7.2751 107a 0.6238 4.38
91a -7.2751 109a 0.7407 1.24
91a -7.2751 110a 0.8465 2.07
91a -7.2751 112a 0.9745 1.38
91a -7.2751 113a 1.0272 3.14
91a -7.2751 114a 1.0826 1.16
92a -7.1234 107a 0.6238 1.61
92a -7.1234 108a 0.7204 3.11

153 singlet∆E (eV): 7.39Osc. strength : 3.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.3375 102a -0.3649 1.44
89a -8.3375 103a -0.1277 12.39
91a -7.2751 107a 0.6238 8.47
91a -7.2751 108a 0.7204 1.13
91a -7.2751 110a 0.8465 1.75
91a -7.2751 112a 0.9745 2.28
92a -7.1234 109a 0.7407 1.44
92a -7.1234 111a 0.9097 2.32
92a -7.1234 115a 1.2395 1.37
93a -6.7480 116a 1.2900 6.05

154 singlet∆E (eV): 7.40Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 102a -0.3649 3.49
88a -8.3975 103a -0.1277 2.11
89a -8.3375 102a -0.3649 1.3
89a -8.3375 103a -0.1277 17.53
90a -7.4240 107a 0.6238 13.28
91a -7.2751 106a 0.3872 1.07
91a -7.2751 108a 0.7204 4.81
92a -7.1234 108a 0.7204 2.1
92a -7.1234 112a 0.9745 1.14
92a -7.1234 113a 1.0272 2.5

155 singlet∆E (eV): 7.40Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 102a -0.3649 1.9
86a -8.5668 104a 0.1181 2.17
87a -8.4180 103a -0.1277 7.66
88a -8.3975 103a -0.1277 8.77
89a -8.3375 102a -0.3649 1.51
89a -8.3375 103a -0.1277 19.77
89a -8.3375 104a 0.1181 1.33
90a -7.4240 107a 0.6238 7.4
90a -7.4240 110a 0.8465 1.19
91a -7.2751 106a 0.3872 1.58

156 singlet∆E (eV): 7.41Osc. strength : 2.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 102a -0.3649 1.86
88a -8.3975 103a -0.1277 1.95
89a -8.3375 103a -0.1277 4.45
90a -7.4240 107a 0.6238 1.97
90a -7.4240 108a 0.7204 2.21
91a -7.2751 107a 0.6238 8.53
91a -7.2751 108a 0.7204 3.11
91a -7.2751 110a 0.8465 1.81
91a -7.2751 111a 0.9097 1.93
91a -7.2751 115a 1.2395 1.66

157 singlet∆E (eV): 7.42Osc. strength : 9.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.3975 103a -0.1277 5.05
90a -7.4240 109a 0.7407 1.08
90a -7.4240 112a 0.9745 3.38
91a -7.2751 107a 0.6238 2.15
91a -7.2751 109a 0.7407 4.89
91a -7.2751 111a 0.9097 1.86
92a -7.1234 108a 0.7204 1.02
92a -7.1234 111a 0.9097 2.32
92a -7.1234 112a 0.9745 2.49
92a -7.1234 114a 1.0826 3.04

158 singlet∆E (eV): 7.42Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 104a 0.1181 3.27
87a -8.4180 103a -0.1277 7.67
88a -8.3975 103a -0.1277 7.82
90a -7.4240 106a 0.3872 1.72
90a -7.4240 107a 0.6238 1.51
90a -7.4240 108a 0.7204 2.45
90a -7.4240 109a 0.7407 1.1
90a -7.4240 114a 1.0826 1.32
91a -7.2751 108a 0.7204 3.59
91a -7.2751 109a 0.7407 1.53

159 singlet∆E (eV): 7.43Osc. strength : 7.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 102a -0.3649 4.06
86a -8.5668 104a 0.1181 1.34
87a -8.4180 103a -0.1277 5.64
88a -8.3975 103a -0.1277 7.46
89a -8.3375 103a -0.1277 9.65
90a -7.4240 107a 0.6238 3.06
91a -7.2751 107a 0.6238 5.33
91a -7.2751 108a 0.7204 12.72
92a -7.1234 108a 0.7204 1.57
93a -6.7480 116a 1.2900 5.36

160 singlet∆E (eV): 7.44Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 102a -0.3649 2.75
87a -8.4180 103a -0.1277 2.19
88a -8.3975 103a -0.1277 9.13
93a -6.7480 111a 0.9097 1.24
93a -6.7480 112a 0.9745 7.42
93a -6.7480 114a 1.0826 5.42
93a -6.7480 115a 1.2395 23.56
94a -6.7122 115a 1.2395 1.94
95a -6.6987 112a 0.9745 2.05
95a -6.6987 114a 1.0826 2.31

161 singlet∆E (eV): 7.45Osc. strength : 7.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 101a -0.5469 1.21
86a -8.5668 102a -0.3649 66.79
87a -8.4180 102a -0.3649 1.12
88a -8.3975 103a -0.1277 1.49
91a -7.2751 109a 0.7407 2.1
93a -6.7480 115a 1.2395 1.45
93a -6.7480 116a 1.2900 2.84
95a -6.6987 117a 1.4628 1.13
96a -6.4838 118a 1.5441 1.57

162 singlet∆E (eV): 7.45Osc. strength : 2.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 102a -0.3649 2.43
86a -8.5668 104a 0.1181 1.21
87a -8.4180 103a -0.1277 7.36
88a -8.3975 103a -0.1277 6.55
90a -7.4240 107a 0.6238 5.36
90a -7.4240 108a 0.7204 4.78
90a -7.4240 110a 0.8465 4.22
90a -7.4240 111a 0.9097 1.32
91a -7.2751 109a 0.7407 2.86
91a -7.2751 110a 0.8465 2.46

163 singlet∆E (eV): 7.47Osc. strength : 4.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4180 103a -0.1277 1.12
88a -8.3975 103a -0.1277 2.62
90a -7.4240 107a 0.6238 3.77
90a -7.4240 108a 0.7204 3.64
90a -7.4240 109a 0.7407 1.04
90a -7.4240 112a 0.9745 2.29
90a -7.4240 113a 1.0272 1.29
91a -7.2751 108a 0.7204 2.49
91a -7.2751 109a 0.7407 1.18
91a -7.2751 110a 0.8465 1.81

164 singlet∆E (eV): 7.47Osc. strength : 8.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 102a -0.3649 2.16
87a -8.4180 103a -0.1277 8.88
88a -8.3975 103a -0.1277 7.83
90a -7.4240 106a 0.3872 2.45
90a -7.4240 109a 0.7407 2.63
91a -7.2751 109a 0.7407 12.08
91a -7.2751 111a 0.9097 1.57
91a -7.2751 112a 0.9745 2.94
91a -7.2751 115a 1.2395 2.46
92a -7.1234 107a 0.6238 1.42

165 singlet∆E (eV): 7.48Osc. strength : 8.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 102a -0.3649 1.12
86a -8.5668 103a -0.1277 1.45
87a -8.4180 103a -0.1277 30.52
88a -8.3975 103a -0.1277 10.22
88a -8.3975 104a 0.1181 3.52
90a -7.4240 106a 0.3872 1.46
91a -7.2751 109a 0.7407 9.68
91a -7.2751 112a 0.9745 1.05
91a -7.2751 113a 1.0272 1.18
92a -7.1234 111a 0.9097 1.7

166 singlet∆E (eV): 7.49Osc. strength : 5.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 108a 0.7204 4.72
90a -7.4240 109a 0.7407 1.98
90a -7.4240 112a 0.9745 1.36
91a -7.2751 110a 0.8465 2.75
91a -7.2751 112a 0.9745 1.26
91a -7.2751 114a 1.0826 1.29
92a -7.1234 113a 1.0272 1.46
92a -7.1234 114a 1.0826 1.6
93a -6.7480 115a 1.2395 2.64
94a -6.7122 114a 1.0826 2.83

167 singlet∆E (eV): 7.49Osc. strength : 3.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 107a 0.6238 4.19
90a -7.4240 108a 0.7204 2.83
90a -7.4240 110a 0.8465 1.64
90a -7.4240 111a 0.9097 2.26
90a -7.4240 114a 1.0826 1.66
91a -7.2751 110a 0.8465 4.3
91a -7.2751 112a 0.9745 10.88
91a -7.2751 113a 1.0272 3.42
92a -7.1234 112a 0.9745 2.27
92a -7.1234 113a 1.0272 7.32

168 singlet∆E (eV): 7.51Osc. strength : 6.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 103a -0.1277 3.97
87a -8.4180 103a -0.1277 1.35
87a -8.4180 104a 0.1181 1.56
88a -8.3975 103a -0.1277 1.39
90a -7.4240 108a 0.7204 3.02
90a -7.4240 109a 0.7407 1.52
90a -7.4240 110a 0.8465 2.49
90a -7.4240 113a 1.0272 1.59
91a -7.2751 109a 0.7407 4
91a -7.2751 110a 0.8465 10.81

169 singlet∆E (eV): 7.52Osc. strength : 2.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 103a -0.1277 13.47
87a -8.4180 104a 0.1181 3.67
88a -8.3975 103a -0.1277 1.63
88a -8.3975 104a 0.1181 1.96
90a -7.4240 108a 0.7204 11.28
90a -7.4240 109a 0.7407 6.97
91a -7.2751 108a 0.7204 5
91a -7.2751 109a 0.7407 2.89
91a -7.2751 111a 0.9097 3.01
91a -7.2751 112a 0.9745 2.33

170 singlet∆E (eV): 7.53Osc. strength : 5.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5668 102a -0.3649 3.16
86a -8.5668 103a -0.1277 34.56
87a -8.4180 104a 0.1181 9.52
88a -8.3975 104a 0.1181 4.93
90a -7.4240 108a 0.7204 10.64
90a -7.4240 112a 0.9745 1.05
92a -7.1234 112a 0.9745 1.46
93a -6.7480 116a 1.2900 3.83
94a -6.7122 116a 1.2900 1.2
95a -6.6987 116a 1.2900 1.23

171 singlet∆E (eV): 7.55Osc. strength : 6.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 109a 0.7407 5.09
92a -7.1234 111a 0.9097 1.79
92a -7.1234 113a 1.0272 1.29
93a -6.7480 116a 1.2900 3.51
93a -6.7480 117a 1.4628 1.02
94a -6.7122 112a 0.9745 5
94a -6.7122 117a 1.4628 37.43
94a -6.7122 119a 1.6385 1.86
94a -6.7122 121a 1.9103 1.3
94a -6.7122 122a 1.9925 1.55

172 singlet∆E (eV): 7.56Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 109a 0.7407 11.86
91a -7.2751 108a 0.7204 1.1
91a -7.2751 110a 0.8465 1.56
91a -7.2751 113a 1.0272 1.58
92a -7.1234 110a 0.8465 1.98
92a -7.1234 111a 0.9097 2.7
93a -6.7480 117a 1.4628 7.58
94a -6.7122 112a 0.9745 3.6
94a -6.7122 117a 1.4628 16.09
94a -6.7122 122a 1.9925 1.71

173 singlet∆E (eV): 7.57Osc. strength : 1.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 110a 0.8465 2.93
91a -7.2751 111a 0.9097 2.42
91a -7.2751 114a 1.0826 1.7
92a -7.1234 108a 0.7204 1.05
92a -7.1234 113a 1.0272 1.31
93a -6.7480 117a 1.4628 3.46
93a -6.7480 118a 1.5441 1.33
94a -6.7122 117a 1.4628 2.33
94a -6.7122 119a 1.6385 1.03
95a -6.6987 115a 1.2395 1.38

174 singlet∆E (eV): 7.58Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 107a 0.6238 3.83
90a -7.4240 108a 0.7204 7.5
90a -7.4240 109a 0.7407 5.08
90a -7.4240 110a 0.8465 2.59
91a -7.2751 108a 0.7204 1.71
91a -7.2751 110a 0.8465 6.05
91a -7.2751 111a 0.9097 4.57
92a -7.1234 108a 0.7204 1.97
92a -7.1234 111a 0.9097 7.57
95a -6.6987 117a 1.4628 2.4

175 singlet∆E (eV): 7.59Osc. strength : 2.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5746 102a -0.3649 1.31
90a -7.4240 109a 0.7407 10.4
90a -7.4240 112a 0.9745 2.27
91a -7.2751 108a 0.7204 1.36
91a -7.2751 110a 0.8465 1.2
91a -7.2751 111a 0.9097 2.77
91a -7.2751 114a 1.0826 3.09
92a -7.1234 110a 0.8465 1.27
92a -7.1234 111a 0.9097 1.02
92a -7.1234 113a 1.0272 6.97

176 singlet∆E (eV): 7.60Osc. strength : 3.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5746 102a -0.3649 1.5
90a -7.4240 109a 0.7407 7.12
90a -7.4240 111a 0.9097 1.11
90a -7.4240 112a 0.9745 1.35
90a -7.4240 113a 1.0272 1.67
91a -7.2751 111a 0.9097 2.57
92a -7.1234 110a 0.8465 1.35
92a -7.1234 111a 0.9097 1.51
92a -7.1234 113a 1.0272 1.13
92a -7.1234 114a 1.0826 1.28

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5746 102a -0.3649 2.22
90a -7.4240 109a 0.7407 1.27
90a -7.4240 113a 1.0272 1.67
90a -7.4240 114a 1.0826 1.43
91a -7.2751 110a 0.8465 5.82
91a -7.2751 111a 0.9097 3.42
91a -7.2751 113a 1.0272 6.12
92a -7.1234 108a 0.7204 1.57
92a -7.1234 112a 0.9745 2.36
92a -7.1234 116a 1.2900 1.76

178 singlet∆E (eV): 7.63Osc. strength : 5.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5746 98a -1.1327 3.04
85a -9.5746 101a -0.5469 1.09
85a -9.5746 102a -0.3649 4.28
90a -7.4240 107a 0.6238 1.42
90a -7.4240 110a 0.8465 3.62
91a -7.2751 110a 0.8465 4.04
91a -7.2751 113a 1.0272 11.78
92a -7.1234 108a 0.7204 1.73
92a -7.1234 113a 1.0272 2.58
92a -7.1234 114a 1.0826 2.02

179 singlet∆E (eV): 7.63Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 107a 0.6238 1.41
90a -7.4240 108a 0.7204 1.62
90a -7.4240 110a 0.8465 2.86
90a -7.4240 114a 1.0826 1.26
91a -7.2751 115a 1.2395 1.31
92a -7.1234 111a 0.9097 1.22
93a -6.7480 116a 1.2900 1.57
93a -6.7480 117a 1.4628 1.16
94a -6.7122 113a 1.0272 2.93
94a -6.7122 117a 1.4628 1.02

180 singlet∆E (eV): 7.64Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5746 98a -1.1327 7.45
85a -9.5746 99a -0.9301 1.87
85a -9.5746 101a -0.5469 2.45
85a -9.5746 102a -0.3649 9.88
90a -7.4240 107a 0.6238 1.96
90a -7.4240 108a 0.7204 5.2
90a -7.4240 109a 0.7407 6.29
90a -7.4240 113a 1.0272 5.22
90a -7.4240 114a 1.0826 5.48
91a -7.2751 108a 0.7204 1.27

181 singlet∆E (eV): 7.64Osc. strength : 3.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5746 98a -1.1327 2.36
85a -9.5746 102a -0.3649 2.75
90a -7.4240 108a 0.7204 2.62
90a -7.4240 109a 0.7407 1.49
92a -7.1234 111a 0.9097 1.54
92a -7.1234 112a 0.9745 5.11
93a -6.7480 117a 1.4628 2.82
93a -6.7480 121a 1.9103 1.04
95a -6.6987 115a 1.2395 1.14
95a -6.6987 118a 1.5441 1.19

182 singlet∆E (eV): 7.65Osc. strength : 2.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5746 98a -1.1327 1.26
90a -7.4240 109a 0.7407 2.02
90a -7.4240 113a 1.0272 1.37
91a -7.2751 112a 0.9745 3.36
91a -7.2751 114a 1.0826 1.87
92a -7.1234 111a 0.9097 1.36
92a -7.1234 114a 1.0826 1.82
93a -6.7480 113a 1.0272 3.22
93a -6.7480 115a 1.2395 2.91
93a -6.7480 117a 1.4628 15.08

183 singlet∆E (eV): 7.66Osc. strength : 4.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 108a 0.7204 1.13
90a -7.4240 109a 0.7407 1.27
90a -7.4240 110a 0.8465 21.08
90a -7.4240 113a 1.0272 1.9
90a -7.4240 114a 1.0826 5.83
91a -7.2751 109a 0.7407 1.17
91a -7.2751 112a 0.9745 7.01
91a -7.2751 113a 1.0272 4.23
91a -7.2751 115a 1.2395 2.95
92a -7.1234 111a 0.9097 2.21

184 singlet∆E (eV): 7.67Osc. strength : 2.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5746 98a -1.1327 10.83
85a -9.5746 99a -0.9301 1.43
85a -9.5746 102a -0.3649 2.47
90a -7.4240 108a 0.7204 2.15
90a -7.4240 113a 1.0272 8.11
90a -7.4240 114a 1.0826 1.37
91a -7.2751 109a 0.7407 1.67
91a -7.2751 110a 0.8465 2.13
91a -7.2751 111a 0.9097 5.79
91a -7.2751 113a 1.0272 5.75

185 singlet∆E (eV): 7.69Osc. strength : 2.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5746 98a -1.1327 4.08
85a -9.5746 99a -0.9301 1
85a -9.5746 101a -0.5469 2.49
85a -9.5746 102a -0.3649 7.64
90a -7.4240 108a 0.7204 1.25
90a -7.4240 109a 0.7407 1.52
90a -7.4240 111a 0.9097 1.54
90a -7.4240 113a 1.0272 9.33
90a -7.4240 114a 1.0826 4.93
91a -7.2751 112a 0.9745 4.02

186 singlet∆E (eV): 7.70Osc. strength : 1.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5746 98a -1.1327 3.37
90a -7.4240 113a 1.0272 4.52
91a -7.2751 110a 0.8465 1.63
91a -7.2751 111a 0.9097 2
91a -7.2751 112a 0.9745 1.01
91a -7.2751 113a 1.0272 3.01
91a -7.2751 114a 1.0826 1.63
92a -7.1234 110a 0.8465 1.13
92a -7.1234 111a 0.9097 2.53
92a -7.1234 115a 1.2395 1.19

187 singlet∆E (eV): 7.71Osc. strength : 2.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5746 98a -1.1327 2.42
90a -7.4240 109a 0.7407 1.06
90a -7.4240 110a 0.8465 2.76
90a -7.4240 113a 1.0272 14.88
91a -7.2751 111a 0.9097 1.57
91a -7.2751 112a 0.9745 1.08
91a -7.2751 113a 1.0272 3.82
91a -7.2751 114a 1.0826 10.6
91a -7.2751 116a 1.2900 1.38
92a -7.1234 110a 0.8465 1.21

188 singlet∆E (eV): 7.72Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5746 98a -1.1327 1.57
90a -7.4240 113a 1.0272 2.82
91a -7.2751 113a 1.0272 4.63
91a -7.2751 114a 1.0826 1.46
92a -7.1234 113a 1.0272 1.06
93a -6.7480 114a 1.0826 1.67
93a -6.7480 116a 1.2900 1.19
93a -6.7480 117a 1.4628 2.5
93a -6.7480 118a 1.5441 9.63
93a -6.7480 119a 1.6385 3.59

189 singlet∆E (eV): 7.73Osc. strength : 3.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4240 109a 0.7407 1.06
90a -7.4240 110a 0.8465 2.03
90a -7.4240 113a 1.0272 2.2
90a -7.4240 114a 1.0826 1.67
91a -7.2751 113a 1.0272 4.41
92a -7.1234 114a 1.0826 2.01
92a -7.1234 116a 1.2900 1.85
95a -6.6987 119a 1.6385 1.69
95a -6.6987 120a 1.7658 5.09
96a -6.4838 122a 1.9925 24.58

190 singlet∆E (eV): 7.74Osc. strength : 5.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5746 98a -1.1327 3.38
85a -9.5746 102a -0.3649 1.25
90a -7.4240 110a 0.8465 3.3
90a -7.4240 113a 1.0272 4.57
90a -7.4240 114a 1.0826 2.05
91a -7.2751 110a 0.8465 2.49
91a -7.2751 111a 0.9097 5.21
91a -7.2751 112a 0.9745 1.62
91a -7.2751 114a 1.0826 5.33
91a -7.2751 115a 1.2395 3.7

191 singlet∆E (eV): 7.76Osc. strength : 4.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5746 98a -1.1327 2.2
85a -9.5746 101a -0.5469 1.03
85a -9.5746 102a -0.3649 1.76
90a -7.4240 111a 0.9097 2.81
90a -7.4240 113a 1.0272 1.78
90a -7.4240 114a 1.0826 1.14
91a -7.2751 111a 0.9097 10.17
91a -7.2751 112a 0.9745 2.09
91a -7.2751 114a 1.0826 4.4
91a -7.2751 115a 1.2395 2.84

192 singlet∆E (eV): 7.77Osc. strength : 9.07E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7480 118a 1.5441 4.35
94a -6.7122 117a 1.4628 1.48
94a -6.7122 118a 1.5441 82.61
95a -6.6987 118a 1.5441 1.09
95a -6.6987 119a 1.6385 1.25
97a -6.1556 126a 2.2966 1.76

193 singlet∆E (eV): 7.78Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.3375 104a 0.1181 2.58
90a -7.4240 110a 0.8465 1.35
90a -7.4240 111a 0.9097 8.54
90a -7.4240 112a 0.9745 1.64
91a -7.2751 114a 1.0826 4.41
92a -7.1234 115a 1.2395 2.34
93a -6.7480 118a 1.5441 9.27
93a -6.7480 119a 1.6385 3.13
94a -6.7122 120a 1.7658 1.35
95a -6.6987 119a 1.6385 5.51

194 singlet∆E (eV): 7.79Osc. strength : 4.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5746 98a -1.1327 9.22
85a -9.5746 101a -0.5469 1.64
85a -9.5746 102a -0.3649 3.49
89a -8.3375 104a 0.1181 2.44
90a -7.4240 110a 0.8465 1.99
90a -7.4240 111a 0.9097 1.53
90a -7.4240 112a 0.9745 1.07
91a -7.2751 113a 1.0272 2.36
92a -7.1234 115a 1.2395 5.43
93a -6.7480 120a 1.7658 1.39

195 singlet∆E (eV): 7.80Osc. strength : 6.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5746 98a -1.1327 24.78
85a -9.5746 101a -0.5469 4.98
85a -9.5746 102a -0.3649 10.8
90a -7.4240 111a 0.9097 1.49
90a -7.4240 113a 1.0272 1.08
91a -7.2751 115a 1.2395 1.5
92a -7.1234 115a 1.2395 9.18
95a -6.6987 118a 1.5441 1.07
95a -6.6987 119a 1.6385 2.54
95a -6.6987 120a 1.7658 6.92

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5746 98a -1.1327 4.7
85a -9.5746 102a -0.3649 1.67
89a -8.3375 104a 0.1181 27.47
89a -8.3375 107a 0.6238 1.05
90a -7.4240 111a 0.9097 5.54
90a -7.4240 112a 0.9745 6.21
90a -7.4240 114a 1.0826 1.24
91a -7.2751 111a 0.9097 1.89
91a -7.2751 115a 1.2395 1.07
92a -7.1234 116a 1.2900 1.18

197 singlet∆E (eV): 7.81Osc. strength : 2.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5746 98a -1.1327 2.6
89a -8.3375 104a 0.1181 37.29
90a -7.4240 108a 0.7204 1.16
90a -7.4240 111a 0.9097 18.21
90a -7.4240 112a 0.9745 8.59
90a -7.4240 114a 1.0826 2.66
91a -7.2751 111a 0.9097 2.93
91a -7.2751 112a 0.9745 1.92
91a -7.2751 114a 1.0826 1.16
91a -7.2751 115a 1.2395 1.11

198 singlet∆E (eV): 7.82Osc. strength : 5.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.3375 104a 0.1181 6.47
90a -7.4240 109a 0.7407 4.12
90a -7.4240 110a 0.8465 4.64
90a -7.4240 111a 0.9097 9.99
90a -7.4240 112a 0.9745 1.77
90a -7.4240 114a 1.0826 3.62
91a -7.2751 112a 0.9745 9.86
91a -7.2751 115a 1.2395 3.67
92a -7.1234 112a 0.9745 2.02
92a -7.1234 115a 1.2395 4.96

199 singlet∆E (eV): 7.82Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5746 98a -1.1327 2.68
85a -9.5746 102a -0.3649 1.26
90a -7.4240 110a 0.8465 2.83
90a -7.4240 111a 0.9097 2.57
91a -7.2751 112a 0.9745 1.87
91a -7.2751 115a 1.2395 1.16
92a -7.1234 115a 1.2395 1.44
92a -7.1234 116a 1.2900 3.78
93a -6.7480 118a 1.5441 16.28
93a -6.7480 119a 1.6385 3.15

200 singlet∆E (eV): 7.84Osc. strength : 5.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.3375 104a 0.1181 6.98
90a -7.4240 108a 0.7204 3.05
90a -7.4240 112a 0.9745 6.55
91a -7.2751 111a 0.9097 1.56
91a -7.2751 112a 0.9745 5.25
91a -7.2751 114a 1.0826 3.33
91a -7.2751 115a 1.2395 4.92
91a -7.2751 116a 1.2900 3.2
92a -7.1234 116a 1.2900 13.26
93a -6.7480 120a 1.7658 1.7

Final results

Total Energy -2174.93479949 Eh
Final Single Point Energy -2174.83954363
CPCM Dielectric -0.07052815 Eh
Nuclear Repulsion 2556.97479501 Eh

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