GENERAL INFO

Title: /Principal_dataset/3c 3c-f-anion__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328859
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H9FN6O2S2
Calculation type: Single point
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge -4

Bond distances

Atom1 Atom2 Distance
S1 C22 1.783635
S2 C20 1.784529
F3 C11 1.379923
N4 C23 1.391512
N4 H27 1.008296
N4 H28 1.029153
N5 H29 1.032974
N5 C17 1.382097
N5 H30 1.007698
O6 C26 1.269736
O7 C16 1.272150
C8 C15 1.519848
C8 H31 1.100448
C8 C25 1.522514
C8 C12 1.521031
C9 C10 1.389135
C9 H32 1.085795
C9 C11 1.378226
C10 C12 1.396357
C10 H33 1.083919
C11 C13 1.376558
C12 C14 1.394485
C13 H34 1.085821
C13 C14 1.391351
C14 H35 1.084513
C15 C16 1.437444
C15 C17 1.388273
C16 N18 1.367489
C17 N19 1.345319
N18 C20 1.331282
N19 C20 1.344689
N21 C23 1.342592
N21 C22 1.345699
C22 N24 1.330159
C23 C25 1.390028
N24 C26 1.368699
C25 C26 1.434188

Total SCF energy

Value Units
Total Energy -1950.60326123 Eh
Nuclear Repulsion 2537.64514050 Eh
Electronic Energy -4488.24840173 Eh
One Electron Energy -7813.90160380 Eh
Two Electron Energy 3325.65320207 Eh
Potential Energy -3894.09126121 Eh
Kinetic Energy 1943.48799997 Eh
Virial Ratio 2.00366108

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 0.70775 1.83612 2.54387
y -1.79248 2.20699 0.41451
z 3.10245 4.31632 7.41877
μ [Debye] 19.96263

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root Spin Total energy (au) ∆E (eV) ∆E (cm-1) nm osc. strength Transition dipole moment
x y z Total
GS Singlet -71.684365 0.00 0 0.0000
1 singlet -71.672720 .32 2556 3912.713 1.97E-05 -4.89E-02 1.18E-02 1.29E-04 5.03E-02
2 singlet -71.662100 .61 4887 2046.436 1.05E-04 8.07E-03 -3.08E-02 -7.80E-02 8.43E-02
3 singlet -71.661638 .62 4988 2004.794 6.76E-04 -8.04E-02 -2.87E-03 -1.95E-01 2.11E-01
4 singlet -71.660184 .66 5307 1884.254 1.14E-04 -4.70E-03 5.06E-03 8.41E-02 8.44E-02
5 singlet -71.658404 .71 5698 1755.114 1.18E-04 -2.87E-02 -1.78E-02 -7.55E-02 8.28E-02
6 singlet -71.648343 .98 7906 1264.876 1.05E-04 -2.81E-02 -3.84E-02 -4.59E-02 6.62E-02
7 singlet -71.647784 1.00 8029 1245.561 5.01E-04 1.38E-01 -2.28E-02 -3.02E-02 1.43E-01
8 singlet -71.646635 1.03 8281 1207.641 6.71E-05 -3.09E-02 2.88E-02 2.96E-02 5.16E-02
9 singlet -71.641475 1.17 9413 1062.339 4.43E-05 3.75E-02 -4.42E-03 -1.09E-02 3.93E-02
10 singlet -71.638088 1.26 10157 984.583 2.20E-05 -2.61E-03 0.00 2.66E-02 2.68E-02
11 singlet -71.628199 1.53 12327 811.230 6.50E-04 -3.62E-02 -9.65E-03 -1.26E-01 1.31E-01
12 singlet -71.625341 1.61 12954 771.959 7.25E-04 -7.00E-02 -5.52E-02 -1.02E-01 1.35E-01
13 singlet -71.624484 1.63 13142 760.905 3.73E-04 7.72E-02 4.63E-02 3.52E-02 9.67E-02
14 singlet -71.623560 1.65 13345 749.342 4.45E-04 1.02E-01 -1.83E-02 -9.62E-03 1.04E-01
15 singlet -71.621323 1.72 13836 722.750 8.94E-06 6.17E-03 -1.31E-02 -1.25E-03 1.44E-02
16 singlet -71.620374 1.74 14044 712.030 3.84E-05 -1.73E-02 -8.80E-04 2.44E-02 2.99E-02
17 singlet -71.619596 1.76 14215 703.485 1.54E-03 4.51E-02 1.81E-02 1.82E-01 1.89E-01
18 singlet -71.615709 1.87 15068 663.652 5.90E-05 1.29E-02 -8.77E-03 3.23E-02 3.59E-02
19 singlet -71.614892 1.89 15247 655.853 3.05E-03 4.87E-02 -1.65E-02 -2.51E-01 2.56E-01
20 singlet -71.613925 1.92 15460 646.846 1.25E-05 8.51E-03 1.37E-02 -2.44E-03 1.64E-02
21 singlet -71.613353 1.93 15585 641.633 1.20E-02 1.22E-01 4.59E-01 1.68E-01 5.04E-01
22 singlet -71.613036 1.94 15655 638.789 4.07E-03 -4.71E-02 -2.87E-01 -2.44E-02 2.92E-01
23 singlet -71.612040 1.97 15873 629.988 1.48E-02 1.85E-01 -1.87E-01 4.88E-01 5.54E-01
24 singlet -71.611500 1.98 15992 625.316 1.65E-03 1.22E-01 -4.35E-02 1.31E-01 1.84E-01
25 singlet -71.610559 2.01 16199 617.344 2.94E-04 3.66E-03 2.64E-02 7.25E-02 7.73E-02
26 singlet -71.608237 2.07 16708 598.519 2.31E-03 5.36E-03 2.02E-01 6.88E-02 2.13E-01
27 singlet -71.608068 2.08 16745 597.193 1.42E-02 -6.30E-02 -4.92E-01 -1.81E-01 5.28E-01
28 singlet -71.607850 2.08 16793 595.489 7.01E-04 -8.52E-02 6.90E-02 4.12E-02 1.17E-01
29 singlet -71.607582 2.09 16852 593.408 2.13E-03 -1.77E-01 9.33E-02 -3.79E-02 2.04E-01
30 singlet -71.607190 2.10 16938 590.395 1.34E-02 -9.28E-02 -1.29E-01 4.85E-01 5.10E-01
31 singlet -71.606658 2.11 17055 586.352 6.79E-05 1.27E-03 -3.58E-02 4.72E-03 3.61E-02
32 singlet -71.605832 2.14 17236 580.184 1.57E-02 3.09E-01 -4.34E-01 1.29E-01 5.49E-01
33 singlet -71.605420 2.15 17326 577.157 5.85E-04 -9.33E-02 2.45E-03 -4.90E-02 1.05E-01
34 singlet -71.605001 2.16 17418 574.112 6.45E-03 -8.02E-02 -1.93E-01 2.79E-01 3.49E-01
35 singlet -71.604735 2.17 17477 572.194 2.04E-02 2.95E-01 4.30E-01 3.37E-01 6.21E-01
36 singlet -71.603706 2.19 17702 564.898 5.33E-03 -1.43E-01 -2.71E-01 -6.90E-02 3.15E-01
37 singlet -71.603599 2.20 17726 564.149 6.30E-03 -1.68E-02 -1.95E-01 2.80E-01 3.42E-01
38 singlet -71.602157 2.24 18043 554.250 2.01E-05 -1.30E-02 1.40E-02 -6.80E-04 1.92E-02
39 singlet -71.600897 2.27 18319 545.887 6.13E-04 2.06E-02 -2.33E-02 -1.00E-01 1.05E-01
40 singlet -71.600336 2.29 18442 542.238 8.10E-05 6.87E-03 -1.20E-02 -3.54E-02 3.80E-02
41 singlet -71.598348 2.34 18879 529.706 5.60E-04 1.15E-02 9.48E-02 2.56E-02 9.88E-02
42 singlet -71.596952 2.38 19185 521.249 1.68E-04 1.28E-02 -4.00E-02 -3.35E-02 5.38E-02
43 singlet -71.595003 2.43 19613 509.879 1.91E-03 2.09E-02 -3.22E-02 1.74E-01 1.79E-01
44 singlet -71.592925 2.49 20069 498.294 2.41E-04 2.84E-02 -7.08E-03 -5.56E-02 6.29E-02
45 singlet -71.592641 2.50 20131 496.749 1.24E-03 1.33E-02 -6.83E-02 -1.24E-01 1.42E-01
46 singlet -71.592325 2.50 20200 495.045 1.52E-03 1.41E-01 -4.09E-02 5.61E-02 1.57E-01
47 singlet -71.591253 2.53 20436 489.345 1.26E-04 3.42E-02 -2.21E-02 1.92E-02 4.50E-02
48 singlet -71.590039 2.57 20702 483.048 6.21E-04 3.27E-02 -3.07E-02 -8.86E-02 9.93E-02
49 singlet -71.589326 2.59 20859 479.422 1.48E-03 1.52E-01 -1.35E-02 1.04E-02 1.53E-01
50 singlet -71.588849 2.60 20963 477.027 1.09E-03 9.36E-02 1.28E-03 -9.14E-02 1.30E-01
51 singlet -71.588203 2.62 21105 473.827 1.60E-03 -4.01E-02 5.36E-02 -1.43E-01 1.58E-01
52 singlet -71.587587 2.63 21240 470.806 6.57E-04 1.00E-01 -4.59E-03 5.25E-03 1.00E-01
53 singlet -71.587556 2.63 21247 470.656 5.40E-03 -1.89E-01 -3.66E-02 2.15E-01 2.89E-01
54 singlet -71.586151 2.67 21555 463.926 2.11E-04 4.45E-02 -2.73E-02 -2.22E-02 5.68E-02
55 singlet -71.585584 2.69 21680 461.260 5.72E-03 -1.23E-01 6.09E-02 -2.60E-01 2.94E-01
56 singlet -71.585413 2.69 21717 460.463 7.18E-04 -5.82E-02 -5.91E-02 -6.32E-02 1.04E-01
57 singlet -71.584530 2.72 21911 456.391 4.31E-04 -6.74E-02 3.60E-02 2.49E-02 8.04E-02
58 singlet -71.584172 2.73 21990 454.763 5.45E-04 -3.54E-02 7.42E-02 3.73E-02 9.03E-02
59 singlet -71.583218 2.75 22199 450.472 2.52E-03 1.83E-01 6.53E-03 5.92E-02 1.93E-01
60 singlet -71.582226 2.78 22417 446.097 6.93E-03 2.87E-01 -1.19E-01 -7.04E-02 3.19E-01
61 singlet -71.580676 2.82 22757 439.430 1.35E-04 -3.42E-02 2.56E-02 -1.10E-02 4.42E-02
62 singlet -71.579691 2.85 22973 435.293 1.59E-04 2.00E-03 -2.01E-02 4.33E-02 4.78E-02
63 singlet -71.578457 2.88 23244 430.223 7.27E-04 3.65E-02 -2.18E-02 -9.21E-02 1.01E-01
64 singlet -71.577971 2.90 23351 428.257 1.04E-04 3.36E-02 1.77E-02 4.62E-03 3.83E-02
65 singlet -71.577539 2.91 23446 426.524 4.29E-04 7.53E-03 -7.61E-02 -1.29E-02 7.75E-02
66 singlet -71.576115 2.95 23758 420.912 1.54E-02 -1.79E-01 -4.26E-01 -4.76E-03 4.62E-01
67 singlet -71.576066 2.95 23769 420.724 2.74E-04 5.55E-02 9.71E-03 -2.50E-02 6.16E-02
68 singlet -71.574739 2.98 24060 415.631 2.47E-03 2.01E-03 -8.42E-02 -1.63E-01 1.83E-01
69 singlet -71.574418 2.99 24130 414.418 5.85E-03 -1.39E-01 2.19E-02 -2.44E-01 2.82E-01
70 singlet -71.574075 3.00 24206 413.127 1.21E-03 -5.96E-02 4.91E-02 -1.02E-01 1.28E-01
71 singlet -71.573284 3.02 24379 410.185 3.54E-03 6.36E-03 2.08E-01 -6.51E-02 2.18E-01
72 singlet -71.572200 3.05 24617 406.223 1.05E-04 -2.82E-02 -2.46E-02 2.56E-03 3.75E-02
73 singlet -71.572147 3.05 24629 406.030 8.59E-04 4.81E-02 -5.27E-02 -7.98E-02 1.07E-01
74 singlet -71.572075 3.06 24645 405.771 2.08E-03 -7.48E-02 3.89E-02 1.43E-01 1.66E-01
75 singlet -71.571285 3.08 24818 402.936 7.20E-03 -2.89E-01 5.69E-02 9.32E-02 3.09E-01
76 singlet -71.571210 3.08 24835 402.667 2.96E-03 -1.50E-01 1.03E-01 -7.67E-02 1.98E-01
77 singlet -71.571030 3.08 24874 402.029 3.47E-03 8.74E-02 2.95E-02 -1.93E-01 2.14E-01
78 singlet -71.570794 3.09 24926 401.192 9.03E-04 -4.86E-02 -2.54E-02 -9.43E-02 1.09E-01
79 singlet -71.570286 3.10 25037 399.405 1.23E-02 4.80E-02 -2.32E-02 -3.98E-01 4.02E-01
80 singlet -71.569707 3.12 25165 397.388 8.99E-03 -1.99E-01 2.27E-01 1.61E-01 3.43E-01
81 singlet -71.569160 3.13 25285 395.502 1.31E-02 1.53E-01 3.84E-01 -4.64E-03 4.13E-01
82 singlet -71.569101 3.14 25297 395.302 8.19E-03 -1.80E-01 -1.76E-01 -2.07E-01 3.26E-01
83 singlet -71.568332 3.16 25466 392.682 3.23E-03 2.84E-02 5.04E-02 -1.96E-01 2.04E-01
84 singlet -71.567889 3.17 25563 391.187 8.26E-04 5.74E-02 8.28E-02 -2.18E-02 1.03E-01
85 singlet -71.567817 3.17 25579 390.947 4.00E-04 -2.18E-02 -4.58E-02 5.07E-02 7.18E-02
86 singlet -71.566840 3.20 25794 387.694 1.30E-03 -9.86E-02 7.97E-02 2.48E-02 1.29E-01
87 singlet -71.566489 3.21 25871 386.541 4.91E-03 -1.27E-01 1.09E-01 -1.85E-01 2.50E-01
88 singlet -71.566224 3.21 25929 385.674 5.93E-04 2.52E-02 -7.43E-02 3.69E-02 8.68E-02
89 singlet -71.566102 3.22 25956 385.275 4.56E-03 2.36E-01 -2.97E-02 -3.30E-02 2.40E-01
90 singlet -71.565876 3.22 26005 384.543 8.26E-03 1.53E-01 2.84E-01 -1.31E-02 3.23E-01
91 singlet -71.565278 3.24 26137 382.610 3.71E-03 5.15E-02 -1.09E-01 -1.79E-01 2.16E-01
92 singlet -71.565052 3.25 26186 381.886 2.57E-03 8.85E-02 3.05E-02 1.53E-01 1.79E-01
93 singlet -71.564578 3.26 26290 380.374 1.34E-03 4.40E-03 -7.74E-03 -1.29E-01 1.29E-01
94 singlet -71.563971 3.28 26423 378.457 7.15E-04 -7.11E-02 6.17E-02 6.34E-03 9.43E-02
95 singlet -71.563839 3.28 26452 378.043 1.97E-03 -6.36E-02 1.08E-01 -9.30E-02 1.56E-01
96 singlet -71.563730 3.28 26476 377.702 1.99E-03 -3.23E-02 -8.66E-02 1.27E-01 1.57E-01
97 singlet -71.563545 3.29 26517 377.122 7.42E-04 7.92E-02 -5.34E-02 -8.82E-03 9.60E-02
98 singlet -71.563238 3.30 26584 376.168 4.93E-04 9.83E-03 -2.92E-02 -7.18E-02 7.81E-02
99 singlet -71.562880 3.31 26663 375.059 6.61E-04 2.05E-02 8.24E-02 3.08E-02 9.03E-02
100 singlet -71.562758 3.31 26690 374.681 1.23E-03 -2.36E-02 1.21E-01 2.87E-03 1.23E-01
101 singlet -71.562350 3.32 26779 373.430 2.09E-03 9.46E-02 3.03E-02 1.26E-01 1.60E-01
102 singlet -71.562071 3.33 26840 372.577 2.12E-04 2.92E-02 3.35E-02 2.50E-02 5.10E-02
103 singlet -71.561830 3.33 26893 371.844 3.88E-04 4.68E-02 5.79E-03 5.02E-02 6.89E-02
104 singlet -71.561645 3.34 26934 371.282 2.09E-03 -1.93E-02 -6.89E-02 1.43E-01 1.60E-01
105 singlet -71.560692 3.37 27143 368.422 1.00E-03 -4.24E-02 7.71E-02 6.65E-02 1.10E-01
106 singlet -71.560428 3.37 27201 367.638 4.88E-04 1.58E-02 -3.03E-02 -6.88E-02 7.68E-02
107 singlet -71.558800 3.42 27558 362.872 1.15E-03 -9.01E-02 -3.25E-02 6.82E-02 1.17E-01
108 singlet -71.558516 3.42 27621 362.051 1.13E-04 3.04E-02 -1.13E-02 -1.73E-02 3.67E-02
109 singlet -71.558436 3.43 27638 361.823 5.10E-04 5.31E-02 -3.68E-02 4.36E-02 7.79E-02
110 singlet -71.557933 3.44 27749 360.383 1.70E-03 5.71E-02 7.22E-02 -1.08E-01 1.42E-01
111 singlet -71.557195 3.46 27911 358.291 1.03E-03 9.39E-02 -4.61E-02 -3.55E-02 1.10E-01
112 singlet -71.556842 3.47 27988 357.299 5.77E-04 8.18E-02 -9.74E-03 6.99E-04 8.24E-02
113 singlet -71.556279 3.49 28111 355.730 4.08E-03 1.41E-01 -1.66E-01 -1.21E-02 2.18E-01
114 singlet -71.555992 3.49 28174 354.935 1.04E-04 3.29E-02 1.17E-02 -1.00E-05 3.49E-02
115 singlet -71.555896 3.50 28196 354.668 3.96E-03 -1.50E-01 -8.24E-02 -1.30E-01 2.15E-01
116 singlet -71.555734 3.50 28231 354.223 9.92E-04 1.06E-01 -1.46E-02 9.70E-04 1.07E-01
117 singlet -71.555622 3.50 28256 353.915 1.08E-03 1.07E-01 -2.75E-02 -2.06E-02 1.12E-01
118 singlet -71.555444 3.51 28295 353.426 2.21E-03 -5.37E-02 -9.18E-02 -1.20E-01 1.60E-01
119 singlet -71.555299 3.51 28327 353.028 1.12E-02 -3.35E-01 -8.29E-02 1.04E-01 3.60E-01
120 singlet -71.555073 3.52 28376 352.411 4.26E-03 -2.12E-01 -6.58E-02 -5.76E-03 2.22E-01
121 singlet -71.554778 3.53 28441 351.609 7.94E-03 -1.79E-01 -1.32E-01 2.05E-01 3.03E-01
122 singlet -71.554670 3.53 28465 351.316 1.94E-03 1.08E-01 9.01E-02 5.02E-02 1.49E-01
123 singlet -71.554129 3.54 28583 349.857 5.47E-04 -7.70E-02 1.79E-02 -6.57E-03 7.94E-02
124 singlet -71.553818 3.55 28652 349.022 3.46E-03 -1.75E-01 6.09E-02 -7.24E-02 1.99E-01
125 singlet -71.553477 3.56 28727 348.113 3.30E-04 -1.33E-02 -5.15E-03 5.98E-02 6.15E-02
126 singlet -71.553333 3.57 28758 347.732 3.13E-03 1.43E-01 -1.15E-01 -4.54E-02 1.89E-01
127 singlet -71.553244 3.57 28778 347.494 8.55E-04 -3.24E-02 9.01E-02 -2.48E-02 9.89E-02
128 singlet -71.552709 3.58 28895 346.082 3.78E-03 1.56E-01 -5.11E-02 -1.26E-01 2.07E-01
129 singlet -71.552643 3.58 28910 345.909 1.53E-03 6.10E-02 1.13E-01 2.69E-02 1.32E-01
130 singlet -71.552328 3.59 28979 345.084 4.09E-03 -7.25E-03 1.16E-01 1.81E-01 2.15E-01
131 singlet -71.552126 3.60 29023 344.558 5.35E-03 2.03E-01 -1.18E-01 -7.25E-02 2.46E-01
132 singlet -71.551943 3.60 29063 344.080 2.80E-03 1.36E-03 1.21E-01 -1.29E-01 1.78E-01
133 singlet -71.551798 3.61 29095 343.706 2.39E-05 3.20E-03 5.04E-03 -1.53E-02 1.64E-02
134 singlet -71.551002 3.63 29270 341.654 2.00E-02 3.17E-01 -5.02E-02 -3.49E-01 4.75E-01
135 singlet -71.549610 3.67 29575 338.124 1.01E-02 3.05E-01 -1.25E-01 6.27E-02 3.36E-01
136 singlet -71.549487 3.67 29602 337.817 3.93E-04 2.66E-02 -4.94E-02 3.48E-02 6.61E-02
137 singlet -71.549265 3.68 29651 337.262 9.11E-04 -7.92E-02 -4.49E-02 4.27E-02 1.00E-01
138 singlet -71.548953 3.68 29719 336.483 2.90E-03 1.51E-01 8.25E-02 4.89E-02 1.79E-01
139 singlet -71.548776 3.69 29758 336.043 5.08E-03 -2.17E-01 -7.84E-02 5.43E-02 2.37E-01
140 singlet -71.548493 3.70 29820 335.344 4.12E-03 1.05E-01 -6.47E-02 1.73E-01 2.13E-01
141 singlet -71.547689 3.72 29997 333.372 3.91E-03 1.64E-01 -7.10E-02 1.04E-01 2.07E-01
142 singlet -71.547612 3.72 30014 333.185 3.02E-04 4.03E-02 -3.09E-02 2.71E-02 5.76E-02
143 singlet -71.547250 3.73 30093 332.305 6.07E-03 -2.35E-01 -7.95E-02 -6.77E-02 2.57E-01
144 singlet -71.546343 3.76 30292 330.121 7.34E-03 -2.36E-01 -1.10E-01 -1.08E-01 2.82E-01
145 singlet -71.546222 3.76 30319 329.832 5.73E-04 1.82E-02 -7.32E-02 2.30E-02 7.89E-02
146 singlet -71.546008 3.76 30366 329.323 3.86E-03 -1.04E-01 -7.69E-02 1.58E-01 2.04E-01
147 singlet -71.545944 3.77 30380 329.169 4.40E-03 1.96E-01 -5.54E-02 -7.87E-02 2.18E-01
148 singlet -71.545774 3.77 30417 328.766 4.45E-03 1.80E-01 -1.25E-01 7.02E-03 2.19E-01
149 singlet -71.545018 3.79 30583 326.983 1.50E-02 2.02E-01 -2.80E-01 -2.06E-01 4.02E-01
150 singlet -71.544452 3.81 30707 325.660 1.47E-02 -2.40E-02 -9.57E-02 3.85E-01 3.97E-01
151 singlet -71.544334 3.81 30733 325.384 2.86E-03 -9.83E-02 4.68E-02 1.37E-01 1.75E-01
152 singlet -71.544140 3.82 30776 324.935 3.38E-03 2.40E-02 1.06E-02 -1.88E-01 1.90E-01
153 singlet -71.544020 3.82 30802 324.657 5.13E-03 5.20E-02 4.54E-02 -2.23E-01 2.34E-01
154 singlet -71.543404 3.84 30937 323.237 4.35E-03 -1.25E-01 3.17E-02 1.72E-01 2.15E-01
155 singlet -71.543099 3.84 31004 322.540 2.79E-03 5.95E-02 8.62E-02 -1.36E-01 1.72E-01
156 singlet -71.542963 3.85 31034 322.230 1.44E-03 8.01E-02 5.34E-02 -7.76E-02 1.23E-01
157 singlet -71.542595 3.86 31115 321.394 1.12E-02 3.15E-01 4.27E-02 1.34E-01 3.45E-01
158 singlet -71.542296 3.87 31180 320.717 8.91E-03 -2.84E-01 -6.25E-02 -9.57E-02 3.06E-01
159 singlet -71.541984 3.87 31249 320.015 1.24E-03 1.87E-02 4.12E-02 -1.05E-01 1.14E-01
160 singlet -71.541722 3.88 31306 319.426 8.59E-03 2.75E-01 -7.61E-02 -9.33E-02 3.00E-01
161 singlet -71.541461 3.89 31364 318.844 7.14E-03 -2.47E-01 1.16E-01 -5.59E-03 2.73E-01
162 singlet -71.541022 3.90 31460 317.866 5.79E-03 2.36E-01 3.52E-02 -5.80E-02 2.46E-01
163 singlet -71.540971 3.90 31471 317.752 5.01E-03 -1.58E-01 8.44E-02 1.42E-01 2.29E-01
164 singlet -71.540327 3.92 31613 316.332 4.65E-03 4.99E-02 -5.00E-03 2.14E-01 2.20E-01
165 singlet -71.539595 3.94 31773 314.734 1.59E-02 4.91E-02 1.23E-01 3.83E-01 4.05E-01
166 singlet -71.539186 3.95 31863 313.847 7.12E-04 3.93E-03 -3.08E-02 -7.99E-02 8.57E-02
167 singlet -71.538819 3.96 31944 313.054 5.91E-03 2.32E-01 -4.38E-02 -6.92E-02 2.46E-01
168 singlet -71.538603 3.97 31991 312.590 1.25E-04 -1.81E-02 -2.42E-02 1.93E-02 3.59E-02
169 singlet -71.538579 3.97 31996 312.540 3.91E-03 1.44E-01 -7.87E-02 -1.14E-01 2.00E-01
170 singlet -71.538390 3.97 32038 312.135 7.17E-03 -2.66E-01 5.08E-02 -1.53E-02 2.71E-01
171 singlet -71.538274 3.98 32063 311.887 1.53E-02 6.77E-02 -1.44E-02 -3.90E-01 3.97E-01
172 singlet -71.537949 3.98 32135 311.195 2.17E-03 -8.15E-02 -4.12E-02 -1.17E-01 1.49E-01
173 singlet -71.537658 3.99 32198 310.577 1.42E-02 3.32E-01 -9.39E-02 -1.62E-01 3.81E-01
174 singlet -71.536756 4.02 32396 308.680 2.08E-02 3.84E-01 -1.52E-01 2.01E-01 4.60E-01
175 singlet -71.536618 4.02 32427 308.392 1.24E-02 -2.74E-01 6.07E-02 -2.16E-01 3.55E-01
176 singlet -71.536350 4.03 32485 307.834 3.80E-02 -4.89E-01 1.04E-01 3.67E-01 6.20E-01
177 singlet -71.536142 4.03 32531 307.402 1.58E-02 -1.55E-01 1.22E-01 -3.47E-01 3.99E-01
178 singlet -71.535752 4.04 32617 306.595 5.72E-03 5.73E-02 5.49E-02 -2.26E-01 2.40E-01
179 singlet -71.535178 4.06 32743 305.415 1.01E-01 -9.20E-01 3.35E-01 2.39E-01 1.00
180 singlet -71.534952 4.07 32792 304.952 2.17E-01 -1.36 3.32E-01 4.44E-01 1.47
181 singlet -71.534783 4.07 32829 304.608 3.31E-03 7.62E-02 -7.72E-02 1.46E-01 1.82E-01
182 singlet -71.534190 4.09 32960 303.405 3.04E-02 5.48E-01 -4.06E-02 -4.32E-02 5.51E-01
183 singlet -71.533776 4.10 33050 302.571 2.11E-02 3.49E-01 -2.25E-01 -1.94E-01 4.59E-01
184 singlet -71.533323 4.11 33150 301.663 3.41E-04 -1.52E-03 2.75E-02 5.12E-02 5.82E-02
185 singlet -71.532966 4.12 33228 300.953 2.42E-02 -4.38E-01 2.15E-01 -3.28E-02 4.90E-01
186 singlet -71.532714 4.13 33284 300.452 1.03E-02 1.85E-01 -2.54E-01 5.45E-02 3.19E-01
187 singlet -71.532273 4.14 33380 299.581 5.80E-03 1.07E-02 -2.02E-01 1.26E-01 2.39E-01
188 singlet -71.531876 4.15 33467 298.801 8.26E-03 -1.38E-01 3.30E-02 2.46E-01 2.85E-01
189 singlet -71.531527 4.16 33544 298.120 2.68E-03 4.71E-02 1.51E-01 -3.34E-02 1.62E-01
190 singlet -71.531083 4.17 33641 297.256 5.69E-03 1.79E-01 1.52E-01 -1.84E-02 2.36E-01
191 singlet -71.530963 4.17 33668 297.023 8.62E-03 -1.82E-01 2.13E-01 -7.32E-02 2.90E-01
192 singlet -71.530738 4.18 33717 296.589 1.80E-03 1.30E-01 7.36E-03 2.25E-02 1.32E-01
193 singlet -71.530429 4.19 33785 295.993 1.51E-02 2.30E-01 3.06E-01 -7.82E-03 3.83E-01
194 singlet -71.530241 4.19 33826 295.631 7.00E-04 -3.59E-02 -7.15E-02 -2.03E-02 8.25E-02
195 singlet -71.530063 4.20 33865 295.290 1.01E-02 -2.24E-01 -1.60E-01 -1.49E-01 3.13E-01
196 singlet -71.529974 4.20 33885 295.121 1.39E-02 -2.39E-01 -1.57E-01 2.30E-01 3.67E-01
197 singlet -71.529481 4.21 33993 294.182 2.38E-02 -4.40E-01 6.69E-02 1.79E-01 4.80E-01
198 singlet -71.528803 4.23 34142 292.899 8.79E-03 -7.83E-02 1.04E-01 -2.60E-01 2.91E-01
199 singlet -71.528718 4.24 34160 292.739 2.04E-02 5.47E-02 -4.32E-02 -4.38E-01 4.43E-01
200 singlet -71.528410 4.24 34228 292.162 3.08E-03 1.32E-01 -1.59E-02 -1.08E-01 1.72E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 0.32Osc. strength : 1.97E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 6.3319 101a 7.0383 99.27

2 singlet∆E (eV): 0.61Osc. strength : 1.05E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 6.0258 101a 7.0383 14.05
99a 6.0813 101a 7.0383 75.68
99a 6.0813 102a 7.4134 1.23
100a 6.3319 102a 7.4134 8.67

3 singlet∆E (eV): 0.62Osc. strength : 6.76E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 6.0258 101a 7.0383 56.44
99a 6.0813 101a 7.0383 21.97
100a 6.3319 102a 7.4134 20.49

4 singlet∆E (eV): 0.66Osc. strength : 1.14E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 6.0343 101a 7.0383 97.66
98a 6.0343 102a 7.4134 1.84

5 singlet∆E (eV): 0.71Osc. strength : 1.18E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 6.0258 101a 7.0383 29.06
100a 6.3319 102a 7.4134 70.18

6 singlet∆E (eV): 0.98Osc. strength : 1.05E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 6.0258 102a 7.4134 5.24
99a 6.0813 101a 7.0383 1.72
99a 6.0813 102a 7.4134 92.18

7 singlet∆E (eV): 1.00Osc. strength : 5.01E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 5.4924 101a 7.0383 1.85
97a 6.0258 102a 7.4134 91.43
99a 6.0813 102a 7.4134 5.38

8 singlet∆E (eV): 1.03Osc. strength : 6.71E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 6.0343 101a 7.0383 1.87
98a 6.0343 102a 7.4134 97.34

9 singlet∆E (eV): 1.17Osc. strength : 4.43E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 5.3701 101a 7.0383 1.11
96a 5.4924 101a 7.0383 95.9
97a 6.0258 102a 7.4134 1.9

10 singlet∆E (eV): 1.26Osc. strength : 2.20E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 5.3701 101a 7.0383 96.91
96a 5.4924 101a 7.0383 1.15
96a 5.4924 102a 7.4134 1.55

11 singlet∆E (eV): 1.53Osc. strength : 6.50E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 5.3701 101a 7.0383 1.57
95a 5.3701 102a 7.4134 1.69
96a 5.4924 102a 7.4134 95.11

12 singlet∆E (eV): 1.61Osc. strength : 7.25E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 5.0342 101a 7.0383 76.07
95a 5.3701 102a 7.4134 20.37
96a 5.4924 102a 7.4134 1.26

13 singlet∆E (eV): 1.63Osc. strength : 3.73E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.8939 101a 7.0383 2.35
94a 5.0342 101a 7.0383 21.64
95a 5.3701 102a 7.4134 72.94
96a 5.4924 102a 7.4134 1.01

14 singlet∆E (eV): 1.65Osc. strength : 4.45E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 6.3319 103a 8.4658 89.82
100a 6.3319 104a 8.6290 5.49

15 singlet∆E (eV): 1.72Osc. strength : 8.94E-06

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.8939 101a 7.0383 89.4
93a 4.9094 101a 7.0383 4.86
95a 5.3701 102a 7.4134 2.89

16 singlet∆E (eV): 1.74Osc. strength : 3.84E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.8939 101a 7.0383 5.12
93a 4.9094 101a 7.0383 91.31
94a 5.0342 102a 7.4134 1.78

17 singlet∆E (eV): 1.76Osc. strength : 1.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 6.0258 103a 8.4658 1.76
97a 6.0258 104a 8.6290 2.66
100a 6.3319 103a 8.4658 5.74
100a 6.3319 104a 8.6290 86.9

18 singlet∆E (eV): 1.87Osc. strength : 5.90E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 101a 7.0383 1.14
90a 4.7256 101a 7.0383 1.17
91a 4.7718 101a 7.0383 94.8

19 singlet∆E (eV): 1.89Osc. strength : 3.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 6.0258 103a 8.4658 3.05
97a 6.0258 105a 8.7871 2.6
100a 6.3319 103a 8.4658 1.04
100a 6.3319 105a 8.7871 86.52

20 singlet∆E (eV): 1.92Osc. strength : 1.25E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.7256 101a 7.0383 96.25
91a 4.7718 101a 7.0383 1.45

21 singlet∆E (eV): 1.93Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 6.0343 103a 8.4658 46.8
98a 6.0343 104a 8.6290 32.62
98a 6.0343 106a 8.9918 1
98a 6.0343 107a 9.1084 8.94
98a 6.0343 108a 9.1772 3.22
99a 6.0813 103a 8.4658 4.9

22 singlet∆E (eV): 1.94Osc. strength : 4.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 6.0343 103a 8.4658 3.28
98a 6.0343 104a 8.6290 1.51
99a 6.0813 103a 8.4658 65.44
99a 6.0813 105a 8.7871 9.09
99a 6.0813 106a 8.9918 2.03
99a 6.0813 107a 9.1084 4.59
99a 6.0813 108a 9.1772 7.65
100a 6.3319 105a 8.7871 1.24

23 singlet∆E (eV): 1.97Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 5.0342 102a 7.4134 6.36
97a 6.0258 103a 8.4658 67.3
97a 6.0258 104a 8.6290 2.8
97a 6.0258 108a 9.1772 1.77
100a 6.3319 104a 8.6290 2.75
100a 6.3319 105a 8.7871 3.47
100a 6.3319 106a 8.9918 2.01
100a 6.3319 107a 9.1084 7.92

24 singlet∆E (eV): 1.98Osc. strength : 1.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 101a 7.0383 4.36
93a 4.9094 101a 7.0383 2.32
94a 5.0342 102a 7.4134 83.16
97a 6.0258 103a 8.4658 4.68

25 singlet∆E (eV): 2.01Osc. strength : 2.94E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 101a 7.0383 87.24
91a 4.7718 101a 7.0383 1.59
92a 4.8939 102a 7.4134 2.28
93a 4.9094 102a 7.4134 2.93
94a 5.0342 102a 7.4134 3.71

26 singlet∆E (eV): 2.07Osc. strength : 2.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 6.0343 103a 8.4658 39.57
98a 6.0343 104a 8.6290 53.55
98a 6.0343 110a 9.3608 1.01

27 singlet∆E (eV): 2.08Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.8939 102a 7.4134 1.11
98a 6.0343 103a 8.4658 1.22
99a 6.0813 103a 8.4658 21.52
99a 6.0813 104a 8.6290 8.55
99a 6.0813 105a 8.7871 24.56
99a 6.0813 106a 8.9918 1.69
99a 6.0813 107a 9.1084 5.26
99a 6.0813 108a 9.1772 16.93
99a 6.0813 110a 9.3608 4.13
100a 6.3319 106a 8.9918 1.65

28 singlet∆E (eV): 2.08Osc. strength : 7.01E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 101a 7.0383 1.31
92a 4.8939 102a 7.4134 59.55
93a 4.9094 102a 7.4134 2.95
97a 6.0258 103a 8.4658 2.04
97a 6.0258 104a 8.6290 16.57
97a 6.0258 107a 9.1084 1.75
99a 6.0813 105a 8.7871 1.06
100a 6.3319 106a 8.9918 2.51
100a 6.3319 107a 9.1084 1.41
100a 6.3319 108a 9.1772 2.75

29 singlet∆E (eV): 2.09Osc. strength : 2.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.8939 102a 7.4134 28.94
93a 4.9094 102a 7.4134 2.71
97a 6.0258 103a 8.4658 7.55
97a 6.0258 104a 8.6290 34.61
97a 6.0258 107a 9.1084 2.64
99a 6.0813 104a 8.6290 1.67
100a 6.3319 104a 8.6290 1.13
100a 6.3319 106a 8.9918 6.6
100a 6.3319 107a 9.1084 1.59
100a 6.3319 108a 9.1772 5.29

30 singlet∆E (eV): 2.10Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 6.0258 103a 8.4658 7.66
97a 6.0258 104a 8.6290 3.23
97a 6.0258 105a 8.7871 3.43
97a 6.0258 107a 9.1084 2.13
97a 6.0258 108a 9.1772 10.32
99a 6.0813 103a 8.4658 1.69
99a 6.0813 104a 8.6290 2.1
99a 6.0813 105a 8.7871 5.95
100a 6.3319 105a 8.7871 1.63
100a 6.3319 106a 8.9918 21.27

31 singlet∆E (eV): 2.11Osc. strength : 6.79E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 101a 7.0383 3.45
92a 4.8939 102a 7.4134 4.7
93a 4.9094 102a 7.4134 89.11

32 singlet∆E (eV): 2.14Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 6.0258 104a 8.6290 21.73
97a 6.0258 107a 9.1084 15.28
97a 6.0258 108a 9.1772 2.06
97a 6.0258 110a 9.3608 1.5
98a 6.0343 104a 8.6290 1.12
98a 6.0343 107a 9.1084 2.33
98a 6.0343 108a 9.1772 1.14
99a 6.0813 104a 8.6290 10.37
100a 6.3319 107a 9.1084 14.04
100a 6.3319 108a 9.1772 22.56

33 singlet∆E (eV): 2.15Osc. strength : 5.85E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 6.0258 104a 8.6290 4.3
97a 6.0258 107a 9.1084 1.35
98a 6.0343 107a 9.1084 1.62
98a 6.0343 108a 9.1772 1.38
99a 6.0813 104a 8.6290 63.4
99a 6.0813 107a 9.1084 2.5
99a 6.0813 108a 9.1772 5.4
99a 6.0813 110a 9.3608 1.42
100a 6.3319 106a 8.9918 9.31
100a 6.3319 107a 9.1084 4.6

34 singlet∆E (eV): 2.16Osc. strength : 6.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 6.0258 103a 8.4658 1.08
97a 6.0258 104a 8.6290 8.73
97a 6.0258 108a 9.1772 3.44
98a 6.0343 104a 8.6290 1.04
98a 6.0343 107a 9.1084 3.04
98a 6.0343 108a 9.1772 1.31
99a 6.0813 104a 8.6290 8.49
99a 6.0813 105a 8.7871 1.23
100a 6.3319 106a 8.9918 44.88
100a 6.3319 107a 9.1084 13.22

35 singlet∆E (eV): 2.17Osc. strength : 2.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 6.0343 103a 8.4658 4.49
98a 6.0343 104a 8.6290 7.14
98a 6.0343 106a 8.9918 2.06
98a 6.0343 107a 9.1084 42.03
98a 6.0343 108a 9.1772 21.85
98a 6.0343 110a 9.3608 4.53
100a 6.3319 106a 8.9918 4.09
100a 6.3319 107a 9.1084 6.98

36 singlet∆E (eV): 2.19Osc. strength : 5.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 6.0813 104a 8.6290 2.27
99a 6.0813 105a 8.7871 40.94
99a 6.0813 107a 9.1084 9.06
99a 6.0813 108a 9.1772 19.46
99a 6.0813 110a 9.3608 1.6
100a 6.3319 109a 9.2041 20.9

37 singlet∆E (eV): 2.20Osc. strength : 6.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 5.4924 109a 9.2041 1.45
99a 6.0813 105a 8.7871 12.17
99a 6.0813 107a 9.1084 2.52
99a 6.0813 108a 9.1772 5.97
100a 6.3319 109a 9.2041 73.5

38 singlet∆E (eV): 2.24Osc. strength : 2.01E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.7718 102a 7.4134 96.85

39 singlet∆E (eV): 2.27Osc. strength : 6.13E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 6.0258 105a 8.7871 89
100a 6.3319 105a 8.7871 1.97
100a 6.3319 106a 8.9918 2.45
100a 6.3319 107a 9.1084 1.44

40 singlet∆E (eV): 2.29Osc. strength : 8.10E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.7256 102a 7.4134 97.6

41 singlet∆E (eV): 2.34Osc. strength : 5.60E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 6.0343 105a 8.7871 96.64

42 singlet∆E (eV): 2.38Osc. strength : 1.68E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 102a 7.4134 97.1

43 singlet∆E (eV): 2.43Osc. strength : 1.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 5.4924 107a 9.1084 1.15
97a 6.0258 103a 8.4658 2.07
97a 6.0258 105a 8.7871 1.39
97a 6.0258 106a 8.9918 14.68
97a 6.0258 108a 9.1772 8.37
100a 6.3319 107a 9.1084 12.94
100a 6.3319 110a 9.3608 54.14

44 singlet∆E (eV): 2.49Osc. strength : 2.41E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 5.4924 103a 8.4658 1.34
97a 6.0258 106a 8.9918 3.8
99a 6.0813 106a 8.9918 83.45
99a 6.0813 107a 9.1084 1.24
99a 6.0813 110a 9.3608 1.61
100a 6.3319 110a 9.3608 2.43

45 singlet∆E (eV): 2.50Osc. strength : 1.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 5.4924 103a 8.4658 43.13
96a 5.4924 104a 8.6290 2.14
97a 6.0258 106a 8.9918 31.45
97a 6.0258 110a 9.3608 1.22
99a 6.0813 106a 8.9918 7.15
100a 6.3319 108a 9.1772 4.11
100a 6.3319 110a 9.3608 3.88

46 singlet∆E (eV): 2.50Osc. strength : 1.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 5.4924 103a 8.4658 38.88
96a 5.4924 104a 8.6290 1.08
97a 6.0258 106a 8.9918 42.13
97a 6.0258 107a 9.1084 5.47
99a 6.0813 106a 8.9918 1.08
100a 6.3319 107a 9.1084 1.96
100a 6.3319 110a 9.3608 3.74

47 singlet∆E (eV): 2.53Osc. strength : 1.26E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 6.0258 106a 8.9918 1.24
98a 6.0343 106a 8.9918 88.63
98a 6.0343 107a 9.1084 6.59

48 singlet∆E (eV): 2.57Osc. strength : 6.21E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 5.3701 109a 9.2041 1.87
97a 6.0258 107a 9.1084 2.67
97a 6.0258 108a 9.1772 1.11
97a 6.0258 109a 9.2041 80.76
99a 6.0813 109a 9.2041 2.13
100a 6.3319 108a 9.1772 1.07
100a 6.3319 111a 9.5413 4.23

49 singlet∆E (eV): 2.59Osc. strength : 1.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 5.3701 103a 8.4658 17.33
95a 5.3701 104a 8.6290 2.49
96a 5.4924 103a 8.4658 2.9
96a 5.4924 104a 8.6290 11.32
97a 6.0258 107a 9.1084 19.94
97a 6.0258 109a 9.2041 8.5
100a 6.3319 107a 9.1084 1.03
100a 6.3319 108a 9.1772 8.04
100a 6.3319 111a 9.5413 18.88

50 singlet∆E (eV): 2.60Osc. strength : 1.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 5.3701 103a 8.4658 60.71
95a 5.3701 104a 8.6290 2.9
96a 5.4924 104a 8.6290 2.16
97a 6.0258 107a 9.1084 5.43
100a 6.3319 108a 9.1772 2.42
100a 6.3319 111a 9.5413 17.18

51 singlet∆E (eV): 2.62Osc. strength : 1.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 5.3701 103a 8.4658 7.74
96a 5.4924 103a 8.4658 5.57
96a 5.4924 104a 8.6290 76.61
97a 6.0258 107a 9.1084 1.02
100a 6.3319 110a 9.3608 1.8
100a 6.3319 111a 9.5413 1.2

52 singlet∆E (eV): 2.63Osc. strength : 6.57E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 6.0258 109a 9.2041 2.52
99a 6.0813 107a 9.1084 1.68
99a 6.0813 108a 9.1772 3.27
99a 6.0813 109a 9.2041 86.97
99a 6.0813 110a 9.3608 1.52

53 singlet∆E (eV): 2.63Osc. strength : 5.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 5.3701 103a 8.4658 3.94
97a 6.0258 107a 9.1084 22.54
97a 6.0258 108a 9.1772 5.77
99a 6.0813 109a 9.2041 2.18
100a 6.3319 107a 9.1084 7
100a 6.3319 108a 9.1772 7.84
100a 6.3319 110a 9.3608 5.98
100a 6.3319 111a 9.5413 34.96
100a 6.3319 113a 9.8360 2.83

54 singlet∆E (eV): 2.67Osc. strength : 2.11E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 6.0343 109a 9.2041 94.4
98a 6.0343 110a 9.3608 1.44

55 singlet∆E (eV): 2.69Osc. strength : 5.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 5.3701 103a 8.4658 1.54
95a 5.3701 104a 8.6290 1.19
96a 5.4924 103a 8.4658 1.4
96a 5.4924 104a 8.6290 1.06
96a 5.4924 107a 9.1084 1.62
97a 6.0258 107a 9.1084 3.5
97a 6.0258 108a 9.1772 39
97a 6.0258 110a 9.3608 1.08
99a 6.0813 107a 9.1084 7.89
99a 6.0813 110a 9.3608 4.78

56 singlet∆E (eV): 2.69Osc. strength : 7.18E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 6.0258 107a 9.1084 4.8
97a 6.0258 108a 9.1772 4.27
99a 6.0813 107a 9.1084 43.38
99a 6.0813 108a 9.1772 6.79
99a 6.0813 109a 9.2041 4.47
99a 6.0813 110a 9.3608 24.26
99a 6.0813 114a 9.9196 2.09
100a 6.3319 110a 9.3608 2.13

57 singlet∆E (eV): 2.72Osc. strength : 4.31E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 5.3701 103a 8.4658 3.24
95a 5.3701 104a 8.6290 87.42
97a 6.0258 108a 9.1772 1.35
97a 6.0258 110a 9.3608 1.78

58 singlet∆E (eV): 2.73Osc. strength : 5.45E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 6.0343 103a 8.4658 1.24
98a 6.0343 106a 8.9918 4.24
98a 6.0343 107a 9.1084 26.21
98a 6.0343 108a 9.1772 28.58
98a 6.0343 110a 9.3608 31.76
98a 6.0343 111a 9.5413 1.93
98a 6.0343 114a 9.9196 1.41

59 singlet∆E (eV): 2.75Osc. strength : 2.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 5.3701 104a 8.6290 3.18
96a 5.4924 105a 8.7871 41.62
96a 5.4924 108a 9.1772 1.4
97a 6.0258 110a 9.3608 33.35
100a 6.3319 108a 9.1772 3.09
100a 6.3319 112a 9.7510 4.24
100a 6.3319 113a 9.8360 3.84
100a 6.3319 114a 9.9196 2.36

60 singlet∆E (eV): 2.78Osc. strength : 6.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 5.4924 103a 8.4658 1.03
96a 5.4924 105a 8.7871 52.01
96a 5.4924 108a 9.1772 1.94
97a 6.0258 108a 9.1772 1.62
97a 6.0258 110a 9.3608 26.18
100a 6.3319 108a 9.1772 1.81
100a 6.3319 112a 9.7510 3.48
100a 6.3319 114a 9.9196 3.74

61 singlet∆E (eV): 2.82Osc. strength : 1.35E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 6.0258 110a 9.3608 2.36
99a 6.0813 107a 9.1084 15.22
99a 6.0813 108a 9.1772 26.65
99a 6.0813 110a 9.3608 46.54
99a 6.0813 111a 9.5413 1.26
99a 6.0813 112a 9.7510 1.22
99a 6.0813 114a 9.9196 2.12

62 singlet∆E (eV): 2.85Osc. strength : 1.59E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.8939 105a 8.7871 1.43
95a 5.3701 105a 8.7871 92.56

63 singlet∆E (eV): 2.88Osc. strength : 7.27E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 6.0258 108a 9.1772 1.25
97a 6.0258 110a 9.3608 5.77
100a 6.3319 111a 9.5413 8.8
100a 6.3319 112a 9.7510 52.62
100a 6.3319 113a 9.8360 15.49
100a 6.3319 114a 9.9196 9.04

64 singlet∆E (eV): 2.90Osc. strength : 1.04E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 6.0343 107a 9.1084 5.27
98a 6.0343 108a 9.1772 38.55
98a 6.0343 109a 9.2041 1.31
98a 6.0343 110a 9.3608 49.02
98a 6.0343 114a 9.9196 1.68

65 singlet∆E (eV): 2.91Osc. strength : 4.29E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 5.4924 106a 8.9918 2.17
100a 6.3319 111a 9.5413 3.02
100a 6.3319 112a 9.7510 28.75
100a 6.3319 113a 9.8360 57.26
100a 6.3319 114a 9.9196 1.68

66 singlet∆E (eV): 2.95Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.7718 104a 8.6290 3.35
93a 4.9094 103a 8.4658 1.89
93a 4.9094 104a 8.6290 1.9
94a 5.0342 103a 8.4658 76.63
94a 5.0342 104a 8.6290 7.85
94a 5.0342 105a 8.7871 1
96a 5.4924 106a 8.9918 1.64

67 singlet∆E (eV): 2.95Osc. strength : 2.74E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 3.6998 101a 7.0383 97.73

68 singlet∆E (eV): 2.98Osc. strength : 2.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 5.0342 103a 8.4658 1.48
95a 5.3701 106a 8.9918 2.21
96a 5.4924 106a 8.9918 17.66
96a 5.4924 107a 9.1084 2.3
97a 6.0258 111a 9.5413 54.66
97a 6.0258 113a 9.8360 1.32
99a 6.0813 111a 9.5413 9.41
100a 6.3319 112a 9.7510 1.45

69 singlet∆E (eV): 2.99Osc. strength : 5.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 5.0342 103a 8.4658 1.75
95a 5.3701 106a 8.9918 1.24
96a 5.4924 106a 8.9918 65.59
97a 6.0258 111a 9.5413 14.09
99a 6.0813 111a 9.5413 7.5
100a 6.3319 113a 9.8360 2.4

70 singlet∆E (eV): 3.00Osc. strength : 1.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 5.4924 106a 8.9918 1.06
97a 6.0258 111a 9.5413 15.2
99a 6.0813 110a 9.3608 1.34
99a 6.0813 111a 9.5413 77

71 singlet∆E (eV): 3.02Osc. strength : 3.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.7718 103a 8.4658 3.57
91a 4.7718 104a 8.6290 8.12
92a 4.8939 103a 8.4658 5.02
92a 4.8939 105a 8.7871 1.02
93a 4.9094 103a 8.4658 7.99
93a 4.9094 104a 8.6290 7.36
94a 5.0342 103a 8.4658 10.69
94a 5.0342 104a 8.6290 46.25
94a 5.0342 105a 8.7871 1.86
96a 5.4924 106a 8.9918 1.89

72 singlet∆E (eV): 3.05Osc. strength : 1.05E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 3.1119 101a 7.0383 1.75
87a 3.5871 101a 7.0383 62.91
88a 3.6998 102a 7.4134 1.03
91a 4.7718 104a 8.6290 1.44
92a 4.8939 103a 8.4658 20.34
92a 4.8939 105a 8.7871 1.34
94a 5.0342 104a 8.6290 1.37
95a 5.3701 106a 8.9918 2.09

73 singlet∆E (eV): 3.05Osc. strength : 8.59E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 3.5871 101a 7.0383 30.84
91a 4.7718 104a 8.6290 2.13
92a 4.8939 103a 8.4658 42.02
92a 4.8939 105a 8.7871 3.03
94a 5.0342 103a 8.4658 1.22
94a 5.0342 104a 8.6290 1.38
94a 5.0342 105a 8.7871 1.42
95a 5.3701 106a 8.9918 4.64
95a 5.3701 107a 9.1084 2.06
96a 5.4924 107a 9.1084 2.26

74 singlet∆E (eV): 3.06Osc. strength : 2.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 3.5871 101a 7.0383 1.31
98a 6.0343 110a 9.3608 1.45
98a 6.0343 111a 9.5413 90.34
98a 6.0343 112a 9.7510 1.4

75 singlet∆E (eV): 3.08Osc. strength : 7.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.7718 103a 8.4658 1.13
93a 4.9094 103a 8.4658 19.09
93a 4.9094 104a 8.6290 1.01
94a 5.0342 104a 8.6290 1.81
97a 6.0258 110a 9.3608 9.03
100a 6.3319 112a 9.7510 1.35
100a 6.3319 113a 9.8360 3.71
100a 6.3319 114a 9.9196 52.05

76 singlet∆E (eV): 3.08Osc. strength : 2.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.7718 103a 8.4658 2.19
91a 4.7718 104a 8.6290 2.69
92a 4.8939 103a 8.4658 2.01
93a 4.9094 103a 8.4658 50.75
93a 4.9094 104a 8.6290 2.57
94a 5.0342 104a 8.6290 4.05
96a 5.4924 107a 9.1084 4.91
97a 6.0258 110a 9.3608 3.25
100a 6.3319 113a 9.8360 1.59
100a 6.3319 114a 9.9196 16.14

77 singlet∆E (eV): 3.08Osc. strength : 3.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.8939 103a 8.4658 6.97
94a 5.0342 104a 8.6290 1.75
95a 5.3701 106a 8.9918 68.85
96a 5.4924 106a 8.9918 3.26
96a 5.4924 107a 9.1084 2.37
96a 5.4924 108a 9.1772 5.14
96a 5.4924 109a 9.2041 1.85
97a 6.0258 111a 9.5413 2.5
100a 6.3319 114a 9.9196 1.12

78 singlet∆E (eV): 3.09Osc. strength : 9.03E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.8939 103a 8.4658 5.67
93a 4.9094 103a 8.4658 1.88
95a 5.3701 108a 9.1772 7.26
95a 5.3701 109a 9.2041 2.38
96a 5.4924 107a 9.1084 37.43
96a 5.4924 109a 9.2041 25.18
97a 6.0258 108a 9.1772 2.6
97a 6.0258 111a 9.5413 1.76
97a 6.0258 113a 9.8360 1.75
100a 6.3319 114a 9.9196 3.02

79 singlet∆E (eV): 3.10Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.8939 103a 8.4658 1.64
95a 5.3701 106a 8.9918 4.12
95a 5.3701 108a 9.1772 3.07
95a 5.3701 109a 9.2041 7.62
96a 5.4924 107a 9.1084 18.07
96a 5.4924 108a 9.1772 1.61
96a 5.4924 109a 9.2041 47.12
97a 6.0258 108a 9.1772 1.97
100a 6.3319 109a 9.2041 1.33
100a 6.3319 114a 9.9196 2.05

80 singlet∆E (eV): 3.12Osc. strength : 8.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.8939 105a 8.7871 1.89
94a 5.0342 105a 8.7871 2.94
95a 5.3701 106a 8.9918 5.13
95a 5.3701 107a 9.1084 33.06
96a 5.4924 108a 9.1772 40.63
97a 6.0258 107a 9.1084 2.48
97a 6.0258 110a 9.3608 3.26
97a 6.0258 112a 9.7510 2.16

81 singlet∆E (eV): 3.13Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.7256 103a 8.4658 1.75
90a 4.7256 104a 8.6290 1.62
91a 4.7718 104a 8.6290 2.74
91a 4.7718 105a 8.7871 1.14
92a 4.8939 103a 8.4658 6.63
92a 4.8939 105a 8.7871 9.25
93a 4.9094 104a 8.6290 6.62
94a 5.0342 103a 8.4658 1.93
94a 5.0342 104a 8.6290 1.71
94a 5.0342 105a 8.7871 51.67

82 singlet∆E (eV): 3.14Osc. strength : 8.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.7256 103a 8.4658 7.33
90a 4.7256 104a 8.6290 13.09
91a 4.7718 103a 8.4658 13.38
91a 4.7718 104a 8.6290 16.38
92a 4.8939 104a 8.6290 10.09
92a 4.8939 105a 8.7871 2.04
93a 4.9094 103a 8.4658 1.34
94a 5.0342 104a 8.6290 15.67
94a 5.0342 105a 8.7871 3.16
95a 5.3701 109a 9.2041 1.12

83 singlet∆E (eV): 3.16Osc. strength : 3.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 5.0342 105a 8.7871 1.18
95a 5.3701 108a 9.1772 1.26
95a 5.3701 109a 9.2041 77.31
96a 5.4924 108a 9.1772 1.25
96a 5.4924 109a 9.2041 10.03
97a 6.0258 109a 9.2041 2.02

84 singlet∆E (eV): 3.17Osc. strength : 8.26E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 104a 8.6290 1.28
90a 4.7256 103a 8.4658 2.14
90a 4.7256 104a 8.6290 4.01
91a 4.7718 103a 8.4658 1.47
91a 4.7718 104a 8.6290 2.02
92a 4.8939 105a 8.7871 7
93a 4.9094 103a 8.4658 8.24
93a 4.9094 104a 8.6290 48.71
94a 5.0342 104a 8.6290 1.34
94a 5.0342 105a 8.7871 1.08

85 singlet∆E (eV): 3.17Osc. strength : 4.00E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.7718 104a 8.6290 2.67
93a 4.9094 104a 8.6290 1.44
96a 5.4924 109a 9.2041 6.03
96a 5.4924 110a 9.3608 1.24
100a 6.3319 115a 9.9835 67.46
100a 6.3319 116a 10.0518 1.91
100a 6.3319 117a 10.1520 8.97

86 singlet∆E (eV): 3.20Osc. strength : 1.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.7718 103a 8.4658 1.86
92a 4.8939 105a 8.7871 1.02
93a 4.9094 104a 8.6290 6.74
94a 5.0342 104a 8.6290 2.33
99a 6.0813 112a 9.7510 78.12
99a 6.0813 116a 10.0518 1.87
99a 6.0813 120a 10.5977 1.43

87 singlet∆E (eV): 3.21Osc. strength : 4.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.7718 103a 8.4658 1.41
91a 4.7718 104a 8.6290 1.32
93a 4.9094 104a 8.6290 3.22
95a 5.3701 107a 9.1084 1.37
96a 5.4924 107a 9.1084 1.31
96a 5.4924 110a 9.3608 3.6
97a 6.0258 112a 9.7510 33.74
97a 6.0258 113a 9.8360 4.33
98a 6.0343 112a 9.7510 1.32
100a 6.3319 115a 9.9835 2.91

88 singlet∆E (eV): 3.21Osc. strength : 5.93E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.7256 103a 8.4658 12.66
90a 4.7256 104a 8.6290 5
91a 4.7718 103a 8.4658 33.58
92a 4.8939 103a 8.4658 1.15
92a 4.8939 104a 8.6290 13.3
92a 4.8939 105a 8.7871 7.23
93a 4.9094 104a 8.6290 4.8
93a 4.9094 105a 8.7871 1.31
94a 5.0342 104a 8.6290 5.24
94a 5.0342 105a 8.7871 4.2

89 singlet∆E (eV): 3.22Osc. strength : 4.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.7256 103a 8.4658 2.15
97a 6.0258 112a 9.7510 31
100a 6.3319 115a 9.9835 4.92
100a 6.3319 116a 10.0518 49.81

90 singlet∆E (eV): 3.22Osc. strength : 8.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.7256 103a 8.4658 9.28
90a 4.7256 104a 8.6290 9.55
91a 4.7718 103a 8.4658 5.73
92a 4.8939 103a 8.4658 1.29
92a 4.8939 104a 8.6290 1.52
92a 4.8939 105a 8.7871 40.43
93a 4.9094 103a 8.4658 1.87
93a 4.9094 105a 8.7871 4.76
94a 5.0342 105a 8.7871 17.42
99a 6.0813 112a 9.7510 1.35

91 singlet∆E (eV): 3.24Osc. strength : 3.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 5.4924 110a 9.3608 1.56
97a 6.0258 112a 9.7510 6.04
97a 6.0258 113a 9.8360 6.27
98a 6.0343 110a 9.3608 2.04
98a 6.0343 112a 9.7510 69.12
98a 6.0343 116a 10.0518 1.56
100a 6.3319 116a 10.0518 1.16
100a 6.3319 117a 10.1520 1.52

92 singlet∆E (eV): 3.25Osc. strength : 2.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.7256 103a 8.4658 3.41
91a 4.7718 103a 8.4658 6.01
91a 4.7718 104a 8.6290 7.87
95a 5.3701 107a 9.1084 2.74
95a 5.3701 108a 9.1772 4.28
96a 5.4924 108a 9.1772 1.04
96a 5.4924 110a 9.3608 8.81
97a 6.0258 112a 9.7510 1.15
97a 6.0258 113a 9.8360 28.02
98a 6.0343 112a 9.7510 15.71

93 singlet∆E (eV): 3.26Osc. strength : 1.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.7256 103a 8.4658 13.76
91a 4.7718 103a 8.4658 3.26
91a 4.7718 104a 8.6290 11.33
92a 4.8939 104a 8.6290 4.63
95a 5.3701 107a 9.1084 3.67
96a 5.4924 107a 9.1084 1.41
96a 5.4924 110a 9.3608 4.96
97a 6.0258 111a 9.5413 1.42
97a 6.0258 113a 9.8360 29.53
97a 6.0258 114a 9.9196 7.3

94 singlet∆E (eV): 3.28Osc. strength : 7.15E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 6.0258 113a 9.8360 4.47
99a 6.0813 110a 9.3608 1.93
99a 6.0813 113a 9.8360 84.43

95 singlet∆E (eV): 3.28Osc. strength : 1.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.7256 103a 8.4658 13.97
91a 4.7718 103a 8.4658 3.93
91a 4.7718 104a 8.6290 1.4
92a 4.8939 104a 8.6290 19.79
92a 4.8939 105a 8.7871 3.04
93a 4.9094 104a 8.6290 1.95
95a 5.3701 107a 9.1084 1.63
95a 5.3701 108a 9.1772 1.47
96a 5.4924 107a 9.1084 1.21
96a 5.4924 110a 9.3608 3.37

96 singlet∆E (eV): 3.28Osc. strength : 1.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 3.1119 101a 7.0383 1.91
88a 3.6998 102a 7.4134 2.64
89a 4.6048 103a 8.4658 1.39
90a 4.7256 103a 8.4658 2.18
91a 4.7718 103a 8.4658 6.85
91a 4.7718 104a 8.6290 16.28
92a 4.8939 104a 8.6290 34.95
92a 4.8939 105a 8.7871 6.69
94a 5.0342 104a 8.6290 1.64
95a 5.3701 107a 9.1084 1.84

97 singlet∆E (eV): 3.29Osc. strength : 7.42E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 103a 8.4658 4.68
91a 4.7718 103a 8.4658 2.26
92a 4.8939 104a 8.6290 1.13
95a 5.3701 107a 9.1084 33.18
95a 5.3701 108a 9.1772 1.13
95a 5.3701 110a 9.3608 5.5
96a 5.4924 107a 9.1084 4.27
96a 5.4924 108a 9.1772 20.95
100a 6.3319 115a 9.9835 1.16
100a 6.3319 117a 10.1520 13.57

98 singlet∆E (eV): 3.30Osc. strength : 4.93E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 3.1119 101a 7.0383 9.51
88a 3.6998 102a 7.4134 11.61
90a 4.7256 104a 8.6290 1.99
91a 4.7718 103a 8.4658 1.14
91a 4.7718 104a 8.6290 3.1
95a 5.3701 108a 9.1772 7.72
95a 5.3701 110a 9.3608 1.16
96a 5.4924 108a 9.1772 2.43
96a 5.4924 110a 9.3608 9.59
97a 6.0258 111a 9.5413 1.22

99 singlet∆E (eV): 3.31Osc. strength : 6.61E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 3.1119 101a 7.0383 32.73
88a 3.6998 102a 7.4134 32.29
91a 4.7718 103a 8.4658 3.76
91a 4.7718 104a 8.6290 3.26
95a 5.3701 108a 9.1772 2.17
96a 5.4924 110a 9.3608 2.16
97a 6.0258 112a 9.7510 1.01
98a 6.0343 113a 9.8360 2.34
99a 6.0813 114a 9.9196 10.38
100a 6.3319 117a 10.1520 1.55

100 singlet∆E (eV): 3.31Osc. strength : 1.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 3.1119 101a 7.0383 2.85
88a 3.6998 102a 7.4134 2.27
95a 5.3701 108a 9.1772 1.28
96a 5.4924 110a 9.3608 1.91
97a 6.0258 113a 9.8360 1.09
97a 6.0258 114a 9.9196 3.47
99a 6.0813 110a 9.3608 4.52
99a 6.0813 114a 9.9196 68.86
99a 6.0813 126a 11.1278 1.13
100a 6.3319 117a 10.1520 1.16

101 singlet∆E (eV): 3.32Osc. strength : 2.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.9094 105a 8.7871 7.75
95a 5.3701 108a 9.1772 1.59
98a 6.0343 113a 9.8360 74.25
98a 6.0343 114a 9.9196 2.14
98a 6.0343 117a 10.1520 2.17
99a 6.0813 114a 9.9196 1.86

102 singlet∆E (eV): 3.33Osc. strength : 2.12E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 3.1119 101a 7.0383 9.33
87a 3.5871 101a 7.0383 1.18
88a 3.6998 102a 7.4134 17.92
89a 4.6048 103a 8.4658 3.12
90a 4.7256 103a 8.4658 15.99
90a 4.7256 104a 8.6290 37.05
91a 4.7718 104a 8.6290 1.27
92a 4.8939 104a 8.6290 3.8
93a 4.9094 104a 8.6290 1.58
93a 4.9094 105a 8.7871 3.19

103 singlet∆E (eV): 3.33Osc. strength : 3.88E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 3.1119 101a 7.0383 26.52
87a 3.5871 101a 7.0383 1.8
88a 3.6998 102a 7.4134 15.94
89a 4.6048 103a 8.4658 1.3
90a 4.7256 103a 8.4658 7.26
90a 4.7256 104a 8.6290 17.7
91a 4.7718 104a 8.6290 1.35
92a 4.8939 104a 8.6290 1.99
92a 4.8939 105a 8.7871 2.34
93a 4.9094 105a 8.7871 10.79

104 singlet∆E (eV): 3.34Osc. strength : 2.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 3.1119 101a 7.0383 12.03
88a 3.6998 102a 7.4134 12.76
89a 4.6048 103a 8.4658 4.2
89a 4.6048 105a 8.7871 3.07
92a 4.8939 105a 8.7871 2.08
93a 4.9094 105a 8.7871 49.72
94a 5.0342 105a 8.7871 2.51
98a 6.0343 113a 9.8360 5.41

105 singlet∆E (eV): 3.37Osc. strength : 1.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 103a 8.4658 52.09
93a 4.9094 104a 8.6290 1.24
93a 4.9094 105a 8.7871 5.88
95a 5.3701 107a 9.1084 3.04
95a 5.3701 108a 9.1772 12.39
96a 5.4924 107a 9.1084 4.13
96a 5.4924 108a 9.1772 1.25
96a 5.4924 110a 9.3608 1.88
97a 6.0258 114a 9.9196 6.89

106 singlet∆E (eV): 3.37Osc. strength : 4.88E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 103a 8.4658 22.01
91a 4.7718 104a 8.6290 1.25
93a 4.9094 105a 8.7871 2.66
95a 5.3701 108a 9.1772 35.72
96a 5.4924 107a 9.1084 4.75
96a 5.4924 110a 9.3608 2.08
97a 6.0258 114a 9.9196 18.59

107 singlet∆E (eV): 3.42Osc. strength : 1.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 5.0342 106a 8.9918 2.85
98a 6.0343 110a 9.3608 4.03
98a 6.0343 113a 9.8360 1.15
98a 6.0343 114a 9.9196 73.82
98a 6.0343 115a 9.9835 7.79
98a 6.0343 122a 10.8415 2.07

108 singlet∆E (eV): 3.42Osc. strength : 1.13E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 3.1119 102a 7.4134 1.39
87a 3.5871 102a 7.4134 89.7
96a 5.4924 110a 9.3608 2.48
97a 6.0258 114a 9.9196 2.05

109 singlet∆E (eV): 3.43Osc. strength : 5.10E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 3.5871 102a 7.4134 6.19
94a 5.0342 106a 8.9918 6.55
94a 5.0342 107a 9.1084 1.39
95a 5.3701 108a 9.1772 2.76
95a 5.3701 110a 9.3608 2.92
96a 5.4924 110a 9.3608 37.38
97a 6.0258 113a 9.8360 1.6
97a 6.0258 114a 9.9196 28.76

110 singlet∆E (eV): 3.44Osc. strength : 1.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 104a 8.6290 1.24
91a 4.7718 105a 8.7871 4.01
93a 4.9094 105a 8.7871 1.6
93a 4.9094 108a 9.1772 1.28
94a 5.0342 106a 8.9918 70.98
95a 5.3701 108a 9.1772 1.19
96a 5.4924 110a 9.3608 4.23
97a 6.0258 114a 9.9196 2.2
98a 6.0343 114a 9.9196 2.61

111 singlet∆E (eV): 3.46Osc. strength : 1.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 5.0342 107a 9.1084 2.35
94a 5.0342 108a 9.1772 5.25
95a 5.3701 107a 9.1084 2.16
95a 5.3701 108a 9.1772 2.51
95a 5.3701 110a 9.3608 41.92
96a 5.4924 108a 9.1772 2.41
96a 5.4924 110a 9.3608 1.16
96a 5.4924 111a 9.5413 7.85
96a 5.4924 114a 9.9196 1.46
97a 6.0258 114a 9.9196 2.45

112 singlet∆E (eV): 3.47Osc. strength : 5.77E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 5.0342 107a 9.1084 1.28
95a 5.3701 110a 9.3608 3.24
99a 6.0813 112a 9.7510 3
99a 6.0813 115a 9.9835 52.72
99a 6.0813 116a 10.0518 24.44
99a 6.0813 117a 10.1520 2.07
99a 6.0813 120a 10.5977 2.07
99a 6.0813 122a 10.8415 1.24

113 singlet∆E (eV): 3.49Osc. strength : 4.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 104a 8.6290 34.39
91a 4.7718 105a 8.7871 7.92
92a 4.8939 109a 9.2041 1.22
93a 4.9094 105a 8.7871 1.15
94a 5.0342 108a 9.1772 1.01
95a 5.3701 110a 9.3608 5.85
96a 5.4924 111a 9.5413 1.84
97a 6.0258 112a 9.7510 1.2
97a 6.0258 115a 9.9835 19.44
97a 6.0258 116a 10.0518 2.68

114 singlet∆E (eV): 3.49Osc. strength : 1.04E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 105a 8.7871 1.16
90a 4.7256 105a 8.7871 1.49
91a 4.7718 105a 8.7871 13.3
92a 4.8939 107a 9.1084 1.8
93a 4.9094 107a 9.1084 3.7
93a 4.9094 108a 9.1772 8.22
94a 5.0342 107a 9.1084 29.27
97a 6.0258 115a 9.9835 1.12
97a 6.0258 117a 10.1520 2.49
98a 6.0343 115a 9.9835 3.34

115 singlet∆E (eV): 3.50Osc. strength : 3.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 103a 8.4658 1.46
89a 4.6048 104a 8.6290 34.24
92a 4.8939 106a 8.9918 1.77
93a 4.9094 106a 8.9918 2.01
94a 5.0342 107a 9.1084 4.26
94a 5.0342 108a 9.1772 3.48
95a 5.3701 110a 9.3608 3.52
95a 5.3701 111a 9.5413 1.05
96a 5.4924 111a 9.5413 4.36
97a 6.0258 115a 9.9835 23.69

116 singlet∆E (eV): 3.50Osc. strength : 9.92E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 104a 8.6290 4.58
89a 4.6048 105a 8.7871 1.84
91a 4.7718 105a 8.7871 4.02
93a 4.9094 106a 8.9918 1.23
93a 4.9094 107a 9.1084 1.95
94a 5.0342 108a 9.1772 3.7
95a 5.3701 110a 9.3608 19.11
95a 5.3701 111a 9.5413 9.18
96a 5.4924 111a 9.5413 34.98
96a 5.4924 112a 9.7510 1.43

117 singlet∆E (eV): 3.50Osc. strength : 1.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 104a 8.6290 3.69
90a 4.7256 105a 8.7871 2.39
91a 4.7718 105a 8.7871 10.12
92a 4.8939 109a 9.2041 1.92
93a 4.9094 106a 8.9918 1.98
93a 4.9094 107a 9.1084 2.65
94a 5.0342 106a 8.9918 1.02
94a 5.0342 108a 9.1772 4.67
94a 5.0342 109a 9.2041 6.37
95a 5.3701 111a 9.5413 1.22

118 singlet∆E (eV): 3.51Osc. strength : 2.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 104a 8.6290 1.56
89a 4.6048 105a 8.7871 1.01
89a 4.6048 109a 9.2041 1.11
91a 4.7718 105a 8.7871 3.14
93a 4.9094 106a 8.9918 3.64
93a 4.9094 107a 9.1084 3.9
94a 5.0342 108a 9.1772 8.99
94a 5.0342 109a 9.2041 24.4
95a 5.3701 111a 9.5413 2.13
96a 5.4924 111a 9.5413 8.65

119 singlet∆E (eV): 3.51Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.9094 107a 9.1084 4.1
93a 4.9094 108a 9.1772 1.38
94a 5.0342 107a 9.1084 6.18
94a 5.0342 108a 9.1772 4.14
94a 5.0342 109a 9.2041 19.21
97a 6.0258 113a 9.8360 1.57
97a 6.0258 114a 9.9196 1.3
97a 6.0258 117a 10.1520 7.7
100a 6.3319 118a 10.3977 39.22
100a 6.3319 119a 10.5215 2.16

120 singlet∆E (eV): 3.52Osc. strength : 4.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 104a 8.6290 6.58
90a 4.7256 105a 8.7871 13.75
91a 4.7718 105a 8.7871 25.85
93a 4.9094 106a 8.9918 5.93
93a 4.9094 107a 9.1084 2.23
93a 4.9094 108a 9.1772 2.38
94a 5.0342 106a 8.9918 8.97
94a 5.0342 107a 9.1084 7.36
94a 5.0342 108a 9.1772 11.73
94a 5.0342 109a 9.2041 1.41

121 singlet∆E (eV): 3.53Osc. strength : 7.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 109a 9.2041 1.18
91a 4.7718 105a 8.7871 1.72
93a 4.9094 106a 8.9918 2.96
93a 4.9094 107a 9.1084 8.66
93a 4.9094 108a 9.1772 1.75
93a 4.9094 109a 9.2041 1.01
94a 5.0342 106a 8.9918 1.02
94a 5.0342 107a 9.1084 10.39
94a 5.0342 108a 9.1772 2.07
94a 5.0342 109a 9.2041 34.72

122 singlet∆E (eV): 3.53Osc. strength : 1.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.7256 105a 8.7871 1.61
92a 4.8939 109a 9.2041 7.56
93a 4.9094 106a 8.9918 3.17
95a 5.3701 110a 9.3608 1.56
97a 6.0258 115a 9.9835 3.23
97a 6.0258 116a 10.0518 53.29
97a 6.0258 118a 10.3977 1.35
99a 6.0813 115a 9.9835 2.22
99a 6.0813 116a 10.0518 3.33
100a 6.3319 118a 10.3977 2.94

123 singlet∆E (eV): 3.54Osc. strength : 5.47E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 105a 8.7871 8.88
90a 4.7256 105a 8.7871 37.46
90a 4.7256 106a 8.9918 4.03
91a 4.7718 105a 8.7871 8.35
92a 4.8939 106a 8.9918 4.99
93a 4.9094 106a 8.9918 9.16
93a 4.9094 107a 9.1084 4.45
94a 5.0342 108a 9.1772 5.73
97a 6.0258 116a 10.0518 2.02
99a 6.0813 115a 9.9835 1.78

124 singlet∆E (eV): 3.55Osc. strength : 3.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 109a 9.2041 1.37
90a 4.7256 105a 8.7871 2
90a 4.7256 109a 9.2041 1.14
92a 4.8939 106a 8.9918 20.95
92a 4.8939 108a 9.1772 1.47
92a 4.8939 109a 9.2041 50.78
96a 5.4924 111a 9.5413 1.09
97a 6.0258 115a 9.9835 4.28
97a 6.0258 116a 10.0518 1.02
98a 6.0343 116a 10.0518 1.72

125 singlet∆E (eV): 3.56Osc. strength : 3.30E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.8939 106a 8.9918 7.35
97a 6.0258 116a 10.0518 3.18
98a 6.0343 115a 9.9835 4.15
98a 6.0343 116a 10.0518 4.22
98a 6.0343 117a 10.1520 2.91
99a 6.0813 115a 9.9835 21
99a 6.0813 116a 10.0518 43.43
99a 6.0813 117a 10.1520 1.55
100a 6.3319 118a 10.3977 1.62
100a 6.3319 119a 10.5215 1.12

126 singlet∆E (eV): 3.57Osc. strength : 3.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.7256 105a 8.7871 1.85
92a 4.8939 106a 8.9918 19.08
92a 4.8939 109a 9.2041 10.75
95a 5.3701 111a 9.5413 7.76
96a 5.4924 111a 9.5413 4.73
97a 6.0258 115a 9.9835 1.21
97a 6.0258 116a 10.0518 4.19
98a 6.0343 115a 9.9835 4.26
98a 6.0343 116a 10.0518 16.92
98a 6.0343 117a 10.1520 3.79

127 singlet∆E (eV): 3.57Osc. strength : 8.55E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.7256 105a 8.7871 1.42
92a 4.8939 106a 8.9918 23.45
92a 4.8939 109a 9.2041 3.77
95a 5.3701 111a 9.5413 7.49
96a 5.4924 111a 9.5413 3.36
97a 6.0258 115a 9.9835 2.78
98a 6.0343 115a 9.9835 7.71
98a 6.0343 116a 10.0518 30.01
98a 6.0343 117a 10.1520 5.18
99a 6.0813 117a 10.1520 1.02

128 singlet∆E (eV): 3.58Osc. strength : 3.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.7256 105a 8.7871 3.55
92a 4.8939 106a 8.9918 13.66
92a 4.8939 109a 9.2041 9.05
95a 5.3701 111a 9.5413 49
95a 5.3701 112a 9.7510 1.07
95a 5.3701 113a 9.8360 2.53
96a 5.4924 111a 9.5413 5.26
97a 6.0258 115a 9.9835 3.37
97a 6.0258 117a 10.1520 1.49

129 singlet∆E (eV): 3.58Osc. strength : 1.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 104a 8.6290 1.24
89a 4.6048 105a 8.7871 10.87
90a 4.7256 105a 8.7871 20.82
91a 4.7718 105a 8.7871 5.22
91a 4.7718 106a 8.9918 3.98
93a 4.9094 106a 8.9918 34.96
93a 4.9094 107a 9.1084 2.93
94a 5.0342 108a 9.1772 3.48
95a 5.3701 111a 9.5413 1.88
98a 6.0343 116a 10.0518 2.95

130 singlet∆E (eV): 3.59Osc. strength : 4.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 105a 8.7871 5.26
95a 5.3701 111a 9.5413 3.04
96a 5.4924 111a 9.5413 1.7
97a 6.0258 115a 9.9835 12.23
97a 6.0258 117a 10.1520 19.34
98a 6.0343 115a 9.9835 11.57
98a 6.0343 116a 10.0518 2.17
98a 6.0343 117a 10.1520 3.06
100a 6.3319 118a 10.3977 14.05
100a 6.3319 119a 10.5215 9.2

131 singlet∆E (eV): 3.60Osc. strength : 5.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 105a 8.7871 10.51
98a 6.0343 115a 9.9835 4.59
98a 6.0343 117a 10.1520 2.26
99a 6.0813 115a 9.9835 3.91
99a 6.0813 117a 10.1520 58.29
99a 6.0813 120a 10.5977 2.94

132 singlet∆E (eV): 3.60Osc. strength : 2.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 105a 8.7871 38.98
90a 4.7256 106a 8.9918 1.94
91a 4.7718 105a 8.7871 1.87
93a 4.9094 105a 8.7871 1.89
93a 4.9094 106a 8.9918 19.93
94a 5.0342 108a 9.1772 1.3
97a 6.0258 115a 9.9835 4.57
97a 6.0258 117a 10.1520 5.21
98a 6.0343 115a 9.9835 2.17
98a 6.0343 117a 10.1520 3.37

133 singlet∆E (eV): 3.61Osc. strength : 2.39E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 105a 8.7871 5.12
93a 4.9094 106a 8.9918 2.33
97a 6.0258 115a 9.9835 1.35
97a 6.0258 117a 10.1520 1.13
98a 6.0343 114a 9.9196 2.59
98a 6.0343 115a 9.9835 19.47
98a 6.0343 117a 10.1520 27.82
98a 6.0343 118a 10.3977 2.08
98a 6.0343 119a 10.5215 4.79
98a 6.0343 121a 10.7609 2.83

134 singlet∆E (eV): 3.63Osc. strength : 2.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 6.0258 115a 9.9835 2.8
97a 6.0258 116a 10.0518 13.97
97a 6.0258 117a 10.1520 1.69
97a 6.0258 121a 10.7609 1.11
98a 6.0343 116a 10.0518 1.56
98a 6.0343 117a 10.1520 1.88
100a 6.3319 119a 10.5215 41.66
100a 6.3319 120a 10.5977 21.84
100a 6.3319 121a 10.7609 1.46

135 singlet∆E (eV): 3.67Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.7256 106a 8.9918 2.19
91a 4.7718 106a 8.9918 13.41
92a 4.8939 107a 9.1084 4.11
92a 4.8939 108a 9.1772 1.35
93a 4.9094 108a 9.1772 1.93
95a 5.3701 112a 9.7510 3.88
96a 5.4924 111a 9.5413 1.08
96a 5.4924 112a 9.7510 42.52
96a 5.4924 113a 9.8360 2.41
96a 5.4924 116a 10.0518 1.96

136 singlet∆E (eV): 3.67Osc. strength : 3.93E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.7256 106a 8.9918 6.77
91a 4.7718 106a 8.9918 35.03
93a 4.9094 107a 9.1084 1.5
93a 4.9094 109a 9.2041 31.78
95a 5.3701 112a 9.7510 1.1
96a 5.4924 112a 9.7510 6.62
97a 6.0258 117a 10.1520 1.14

137 singlet∆E (eV): 3.68Osc. strength : 9.11E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.7718 106a 8.9918 19.03
91a 4.7718 109a 9.2041 1.17
93a 4.9094 108a 9.1772 2.65
93a 4.9094 109a 9.2041 53.44
94a 5.0342 109a 9.2041 2.43
96a 5.4924 112a 9.7510 8.15

138 singlet∆E (eV): 3.68Osc. strength : 2.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.7256 106a 8.9918 8.42
91a 4.7718 105a 8.7871 1.11
91a 4.7718 106a 8.9918 12.01
91a 4.7718 108a 9.1772 1.63
92a 4.8939 107a 9.1084 16.66
92a 4.8939 108a 9.1772 7.2
93a 4.9094 107a 9.1084 1.24
93a 4.9094 108a 9.1772 4.88
94a 5.0342 107a 9.1084 2.28
95a 5.3701 108a 9.1772 1.02

139 singlet∆E (eV): 3.69Osc. strength : 5.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.7718 106a 8.9918 4.19
92a 4.8939 107a 9.1084 17.78
92a 4.8939 108a 9.1772 8.64
93a 4.9094 107a 9.1084 1.2
93a 4.9094 108a 9.1772 3.76
93a 4.9094 109a 9.2041 1.49
95a 5.3701 108a 9.1772 1.14
96a 5.4924 112a 9.7510 3.15
97a 6.0258 116a 10.0518 1.05
97a 6.0258 117a 10.1520 12.4

140 singlet∆E (eV): 3.70Osc. strength : 4.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.7256 105a 8.7871 4.16
90a 4.7256 106a 8.9918 66.1
91a 4.7718 105a 8.7871 1.04
91a 4.7718 106a 8.9918 2.72
92a 4.8939 107a 9.1084 3.59
92a 4.8939 108a 9.1772 2.46
93a 4.9094 106a 8.9918 2.11
97a 6.0258 117a 10.1520 2.63
100a 6.3319 119a 10.5215 2.96
100a 6.3319 120a 10.5977 2.69

141 singlet∆E (eV): 3.72Osc. strength : 3.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 3.1119 102a 7.4134 13.17
91a 4.7718 109a 9.2041 1.94
96a 5.4924 112a 9.7510 1.53
96a 5.4924 113a 9.8360 16.31
97a 6.0258 117a 10.1520 3.16
97a 6.0258 118a 10.3977 3.7
97a 6.0258 120a 10.5977 2.83
97a 6.0258 121a 10.7609 2.27
99a 6.0813 117a 10.1520 2.02
99a 6.0813 120a 10.5977 1.21

142 singlet∆E (eV): 3.72Osc. strength : 3.02E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 3.1119 102a 7.4134 82.7
87a 3.5871 102a 7.4134 1.21
96a 5.4924 113a 9.8360 2.52
97a 6.0258 117a 10.1520 1.13
100a 6.3319 121a 10.7609 3.39

143 singlet∆E (eV): 3.73Osc. strength : 6.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.7256 107a 9.1084 1.49
90a 4.7256 108a 9.1772 1.32
91a 4.7718 107a 9.1084 21.37
91a 4.7718 108a 9.1772 1.72
92a 4.8939 107a 9.1084 1.38
92a 4.8939 108a 9.1772 10.37
93a 4.9094 107a 9.1084 14.44
93a 4.9094 108a 9.1772 2.67
93a 4.9094 109a 9.2041 1.09
94a 5.0342 107a 9.1084 11.17

144 singlet∆E (eV): 3.76Osc. strength : 7.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.7718 107a 9.1084 8.28
91a 4.7718 108a 9.1772 2.84
91a 4.7718 109a 9.2041 5.06
92a 4.8939 107a 9.1084 3.89
93a 4.9094 108a 9.1772 5.92
94a 5.0342 107a 9.1084 1.97
94a 5.0342 110a 9.3608 19.34
95a 5.3701 112a 9.7510 1.28
96a 5.4924 112a 9.7510 2.09
96a 5.4924 113a 9.8360 2.44

145 singlet∆E (eV): 3.76Osc. strength : 5.73E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 109a 9.2041 1.35
91a 4.7718 107a 9.1084 5.4
91a 4.7718 109a 9.2041 7
92a 4.8939 107a 9.1084 6.69
92a 4.8939 110a 9.3608 1.36
93a 4.9094 108a 9.1772 5.35
93a 4.9094 110a 9.3608 1.3
94a 5.0342 108a 9.1772 3.03
94a 5.0342 110a 9.3608 11.59
96a 5.4924 112a 9.7510 2.11

146 singlet∆E (eV): 3.76Osc. strength : 3.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 109a 9.2041 5.78
91a 4.7718 107a 9.1084 1.83
91a 4.7718 108a 9.1772 1.87
91a 4.7718 109a 9.2041 51.33
93a 4.9094 109a 9.2041 2.19
94a 5.0342 109a 9.2041 1.1
96a 5.4924 112a 9.7510 1.98
97a 6.0258 117a 10.1520 1.22
99a 6.0813 118a 10.3977 2.69
99a 6.0813 121a 10.7609 4.66

147 singlet∆E (eV): 3.77Osc. strength : 4.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.7718 107a 9.1084 1.41
91a 4.7718 109a 9.2041 6.39
92a 4.8939 107a 9.1084 1.68
93a 4.9094 108a 9.1772 2.13
94a 5.0342 110a 9.3608 2.74
96a 5.4924 113a 9.8360 4.01
97a 6.0258 117a 10.1520 1.74
98a 6.0343 117a 10.1520 3.18
98a 6.0343 119a 10.5215 3.68
98a 6.0343 120a 10.5977 3.28

148 singlet∆E (eV): 3.77Osc. strength : 4.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.7718 107a 9.1084 2.31
91a 4.7718 109a 9.2041 4.05
95a 5.3701 112a 9.7510 1.88
95a 5.3701 113a 9.8360 7.07
95a 5.3701 114a 9.9196 1.49
96a 5.4924 111a 9.5413 1.69
96a 5.4924 112a 9.7510 2.68
96a 5.4924 113a 9.8360 31.83
98a 6.0343 117a 10.1520 3.27
98a 6.0343 119a 10.5215 4.2

149 singlet∆E (eV): 3.79Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.7256 107a 9.1084 2.31
91a 4.7718 107a 9.1084 18.88
91a 4.7718 108a 9.1772 1.55
91a 4.7718 109a 9.2041 2.73
92a 4.8939 107a 9.1084 1.43
92a 4.8939 108a 9.1772 6.77
92a 4.8939 110a 9.3608 1.61
93a 4.9094 107a 9.1084 21.3
93a 4.9094 108a 9.1772 2.24
93a 4.9094 110a 9.3608 8.17

150 singlet∆E (eV): 3.81Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.8939 110a 9.3608 1.29
95a 5.3701 112a 9.7510 13.44
95a 5.3701 113a 9.8360 1.1
97a 6.0258 117a 10.1520 2.55
97a 6.0258 118a 10.3977 2.93
97a 6.0258 119a 10.5215 1.48
97a 6.0258 120a 10.5977 16.66
97a 6.0258 121a 10.7609 2.72
99a 6.0813 116a 10.0518 1.22
99a 6.0813 117a 10.1520 2.94

151 singlet∆E (eV): 3.81Osc. strength : 2.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 109a 9.2041 1.24
90a 4.7256 108a 9.1772 1.19
90a 4.7256 109a 9.2041 74.77
92a 4.8939 109a 9.2041 2.89
93a 4.9094 109a 9.2041 1.23
95a 5.3701 113a 9.8360 3.05
96a 5.4924 114a 9.9196 2.12
97a 6.0258 118a 10.3977 1.39
100a 6.3319 121a 10.7609 1.29

152 singlet∆E (eV): 3.82Osc. strength : 3.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 107a 9.1084 2.71
90a 4.7256 107a 9.1084 1.51
90a 4.7256 109a 9.2041 6.17
91a 4.7718 107a 9.1084 1.25
92a 4.8939 107a 9.1084 7.92
92a 4.8939 108a 9.1772 12.82
92a 4.8939 110a 9.3608 7.92
93a 4.9094 107a 9.1084 4.36
93a 4.9094 108a 9.1772 3.2
93a 4.9094 110a 9.3608 1.29

153 singlet∆E (eV): 3.82Osc. strength : 5.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.7256 109a 9.2041 7.73
95a 5.3701 111a 9.5413 1.85
95a 5.3701 112a 9.7510 16.46
95a 5.3701 113a 9.8360 9.57
96a 5.4924 114a 9.9196 4.37
97a 6.0258 117a 10.1520 1.2
97a 6.0258 118a 10.3977 10.99
97a 6.0258 119a 10.5215 4.09
97a 6.0258 120a 10.5977 4.01
98a 6.0343 117a 10.1520 2.13

154 singlet∆E (eV): 3.84Osc. strength : 4.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 106a 8.9918 2.22
90a 4.7256 107a 9.1084 7.18
90a 4.7256 109a 9.2041 1.01
91a 4.7718 107a 9.1084 1.44
91a 4.7718 108a 9.1772 4.35
92a 4.8939 107a 9.1084 3.45
92a 4.8939 108a 9.1772 1.92
92a 4.8939 110a 9.3608 2.33
93a 4.9094 108a 9.1772 2.15
95a 5.3701 112a 9.7510 5.84

155 singlet∆E (eV): 3.84Osc. strength : 2.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 106a 8.9918 48.4
89a 4.6048 109a 9.2041 1.07
90a 4.7256 107a 9.1084 4.77
90a 4.7256 108a 9.1772 1.92
91a 4.7718 108a 9.1772 1.31
95a 5.3701 112a 9.7510 1.74
95a 5.3701 113a 9.8360 7.92
96a 5.4924 113a 9.8360 4.79
97a 6.0258 118a 10.3977 5.57
97a 6.0258 120a 10.5977 1.88

156 singlet∆E (eV): 3.85Osc. strength : 1.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 106a 8.9918 25.93
92a 4.8939 107a 9.1084 5.06
92a 4.8939 108a 9.1772 4.56
93a 4.9094 108a 9.1772 1.23
94a 5.0342 110a 9.3608 2.74
95a 5.3701 112a 9.7510 11.8
95a 5.3701 113a 9.8360 2.44
96a 5.4924 112a 9.7510 3.26
96a 5.4924 113a 9.8360 5.61
96a 5.4924 114a 9.9196 4.28

157 singlet∆E (eV): 3.86Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 106a 8.9918 7.12
90a 4.7256 107a 9.1084 4.61
90a 4.7256 108a 9.1772 3.76
91a 4.7718 107a 9.1084 2.65
92a 4.8939 108a 9.1772 2.66
95a 5.3701 112a 9.7510 2.34
95a 5.3701 113a 9.8360 5.52
96a 5.4924 112a 9.7510 1.27
97a 6.0258 118a 10.3977 9.39
99a 6.0813 116a 10.0518 1.48

158 singlet∆E (eV): 3.87Osc. strength : 8.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 108a 9.1772 1.7
90a 4.7256 107a 9.1084 18.19
90a 4.7256 108a 9.1772 6.6
91a 4.7718 107a 9.1084 14.44
92a 4.8939 107a 9.1084 2.22
92a 4.8939 108a 9.1772 8.3
92a 4.8939 111a 9.5413 1.07
93a 4.9094 108a 9.1772 3.41
93a 4.9094 110a 9.3608 3.93
94a 5.0342 107a 9.1084 1.9

159 singlet∆E (eV): 3.87Osc. strength : 1.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 106a 8.9918 1.16
89a 4.6048 108a 9.1772 1.99
89a 4.6048 109a 9.2041 74.18
90a 4.7256 109a 9.2041 1.07
91a 4.7718 109a 9.2041 10.21
92a 4.8939 109a 9.2041 2.08
94a 5.0342 109a 9.2041 1.42

160 singlet∆E (eV): 3.88Osc. strength : 8.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 106a 8.9918 2.8
89a 4.6048 107a 9.1084 1.49
90a 4.7256 107a 9.1084 3.84
90a 4.7256 108a 9.1772 2.28
92a 4.8939 108a 9.1772 1.5
93a 4.9094 108a 9.1772 7.3
93a 4.9094 110a 9.3608 2.18
94a 5.0342 107a 9.1084 1.76
94a 5.0342 110a 9.3608 7.25
94a 5.0342 111a 9.5413 1.19

161 singlet∆E (eV): 3.89Osc. strength : 7.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 106a 8.9918 2.99
89a 4.6048 107a 9.1084 1.84
90a 4.7256 107a 9.1084 12.32
90a 4.7256 108a 9.1772 4.43
91a 4.7718 108a 9.1772 2.77
92a 4.8939 108a 9.1772 1.27
93a 4.9094 108a 9.1772 5.26
93a 4.9094 110a 9.3608 2.94
94a 5.0342 107a 9.1084 2.63
94a 5.0342 110a 9.3608 10.53

162 singlet∆E (eV): 3.90Osc. strength : 5.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 5.3701 112a 9.7510 1.54
96a 5.4924 112a 9.7510 1.09
97a 6.0258 118a 10.3977 5.2
97a 6.0258 120a 10.5977 3
98a 6.0343 116a 10.0518 1.44
98a 6.0343 118a 10.3977 61.15
98a 6.0343 121a 10.7609 1.61
98a 6.0343 122a 10.8415 3.14
98a 6.0343 123a 11.0129 1.23
100a 6.3319 122a 10.8415 1.81

163 singlet∆E (eV): 3.90Osc. strength : 5.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.7256 107a 9.1084 1.8
91a 4.7718 108a 9.1772 2.47
92a 4.8939 107a 9.1084 1.28
92a 4.8939 108a 9.1772 2.15
95a 5.3701 113a 9.8360 3.88
96a 5.4924 114a 9.9196 31.62
97a 6.0258 118a 10.3977 18.49
98a 6.0343 118a 10.3977 3.95
99a 6.0813 118a 10.3977 8.16
99a 6.0813 120a 10.5977 1.82

164 singlet∆E (eV): 3.92Osc. strength : 4.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 107a 9.1084 16.57
89a 4.6048 108a 9.1772 2.57
90a 4.7256 107a 9.1084 5.63
90a 4.7256 108a 9.1772 4.22
91a 4.7718 108a 9.1772 6.12
92a 4.8939 107a 9.1084 1.06
92a 4.8939 108a 9.1772 4.75
92a 4.8939 110a 9.3608 20.9
93a 4.9094 108a 9.1772 1.27
93a 4.9094 110a 9.3608 12.56

165 singlet∆E (eV): 3.94Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.8939 107a 9.1084 1.29
92a 4.8939 111a 9.5413 8.95
93a 4.9094 107a 9.1084 1.35
93a 4.9094 108a 9.1772 5.86
93a 4.9094 110a 9.3608 1.97
94a 5.0342 108a 9.1772 1.51
94a 5.0342 110a 9.3608 2.63
94a 5.0342 111a 9.5413 60.58
94a 5.0342 113a 9.8360 1.54

166 singlet∆E (eV): 3.95Osc. strength : 7.12E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 107a 9.1084 2.38
90a 4.7256 108a 9.1772 10.73
91a 4.7718 107a 9.1084 2.1
91a 4.7718 108a 9.1772 5.38
91a 4.7718 110a 9.3608 5.11
92a 4.8939 107a 9.1084 1.52
92a 4.8939 110a 9.3608 18.61
93a 4.9094 108a 9.1772 8.37
93a 4.9094 110a 9.3608 18.5
94a 5.0342 108a 9.1772 2.63

167 singlet∆E (eV): 3.96Osc. strength : 5.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 107a 9.1084 1.9
90a 4.7256 107a 9.1084 4.95
90a 4.7256 108a 9.1772 1.28
90a 4.7256 110a 9.3608 1.1
91a 4.7718 108a 9.1772 8.59
92a 4.8939 111a 9.5413 1.8
93a 4.9094 107a 9.1084 1.54
93a 4.9094 110a 9.3608 4.68
94a 5.0342 111a 9.5413 1.26
95a 5.3701 114a 9.9196 1.62

168 singlet∆E (eV): 3.97Osc. strength : 1.25E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 2.2245 101a 7.0383 14.78
85a 2.6034 101a 7.0383 63.18
89a 4.6048 107a 9.1084 1.34
92a 4.8939 111a 9.5413 6.02
93a 4.9094 110a 9.3608 1.13
94a 5.0342 111a 9.5413 4.21
97a 6.0258 119a 10.5215 1.15

169 singlet∆E (eV): 3.97Osc. strength : 3.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 2.2245 101a 7.0383 1.99
85a 2.6034 101a 7.0383 8.27
89a 4.6048 107a 9.1084 14.17
89a 4.6048 111a 9.5413 1.43
90a 4.7256 107a 9.1084 1.46
90a 4.7256 108a 9.1772 10.92
91a 4.7718 107a 9.1084 1.07
91a 4.7718 110a 9.3608 3
92a 4.8939 108a 9.1772 2.38
92a 4.8939 111a 9.5413 9.05

170 singlet∆E (eV): 3.97Osc. strength : 7.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 2.6034 101a 7.0383 2.61
90a 4.7256 107a 9.1084 2.02
90a 4.7256 108a 9.1772 1.51
91a 4.7718 108a 9.1772 8.96
92a 4.8939 107a 9.1084 2.43
92a 4.8939 108a 9.1772 2.62
92a 4.8939 110a 9.3608 8.27
92a 4.8939 111a 9.5413 29.66
93a 4.9094 107a 9.1084 1.07
94a 5.0342 111a 9.5413 2.14

171 singlet∆E (eV): 3.98Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 2.6034 101a 7.0383 2.92
90a 4.7256 107a 9.1084 2.28
91a 4.7718 108a 9.1772 8.53
91a 4.7718 110a 9.3608 1.63
95a 5.3701 114a 9.9196 7.26
96a 5.4924 114a 9.9196 2.36
96a 5.4924 116a 10.0518 5.3
97a 6.0258 118a 10.3977 1.86
97a 6.0258 119a 10.5215 27.73
97a 6.0258 121a 10.7609 1.68

172 singlet∆E (eV): 3.98Osc. strength : 2.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.7718 108a 9.1772 1.9
92a 4.8939 111a 9.5413 1.98
95a 5.3701 114a 9.9196 1.09
97a 6.0258 119a 10.5215 3.12
97a 6.0258 121a 10.7609 1.03
99a 6.0813 118a 10.3977 3.32
99a 6.0813 119a 10.5215 69.37
99a 6.0813 120a 10.5977 1.06
99a 6.0813 121a 10.7609 2.84
99a 6.0813 122a 10.8415 2.49

173 singlet∆E (eV): 3.99Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.7256 108a 9.1772 3.91
91a 4.7718 107a 9.1084 2.4
91a 4.7718 108a 9.1772 14.15
91a 4.7718 110a 9.3608 5.58
92a 4.8939 110a 9.3608 7.91
92a 4.8939 111a 9.5413 21.73
92a 4.8939 113a 9.8360 1.71
93a 4.9094 110a 9.3608 1.2
95a 5.3701 114a 9.9196 1.42
97a 6.0258 119a 10.5215 14.62

174 singlet∆E (eV): 4.02Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 107a 9.1084 5.57
89a 4.6048 110a 9.3608 1.2
90a 4.7256 108a 9.1772 8.94
91a 4.7718 110a 9.3608 4.1
92a 4.8939 110a 9.3608 13.11
95a 5.3701 113a 9.8360 2.25
95a 5.3701 114a 9.9196 17.66
95a 5.3701 115a 9.9835 1.17
96a 5.4924 114a 9.9196 1.92
96a 5.4924 115a 9.9835 16.02

175 singlet∆E (eV): 4.02Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 107a 9.1084 16.83
89a 4.6048 108a 9.1772 1.66
89a 4.6048 110a 9.3608 1.03
90a 4.7256 107a 9.1084 4.3
90a 4.7256 108a 9.1772 4.4
90a 4.7256 110a 9.3608 2.5
91a 4.7718 108a 9.1772 2.14
91a 4.7718 110a 9.3608 2.44
95a 5.3701 114a 9.9196 1.2
95a 5.3701 116a 10.0518 2.41

176 singlet∆E (eV): 4.03Osc. strength : 3.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 107a 9.1084 1.18
89a 4.6048 108a 9.1772 3.32
90a 4.7256 107a 9.1084 1.76
90a 4.7256 108a 9.1772 2.69
90a 4.7256 110a 9.3608 1.38
91a 4.7718 108a 9.1772 1.25
92a 4.8939 110a 9.3608 3.04
95a 5.3701 114a 9.9196 10.35
95a 5.3701 115a 9.9835 3.24
95a 5.3701 116a 10.0518 1

177 singlet∆E (eV): 4.03Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 107a 9.1084 5.5
90a 4.7256 107a 9.1084 1.29
93a 4.9094 111a 9.5413 2.77
95a 5.3701 114a 9.9196 2.3
96a 5.4924 114a 9.9196 1.22
96a 5.4924 115a 9.9835 15.07
96a 5.4924 117a 10.1520 3.49
97a 6.0258 120a 10.5977 1.51
98a 6.0343 120a 10.5977 6.68
99a 6.0813 120a 10.5977 13.92

178 singlet∆E (eV): 4.04Osc. strength : 5.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 107a 9.1084 1.92
89a 4.6048 108a 9.1772 2.43
90a 4.7256 108a 9.1772 3.18
90a 4.7256 110a 9.3608 1.49
92a 4.8939 110a 9.3608 1.23
95a 5.3701 113a 9.8360 1.37
95a 5.3701 114a 9.9196 11.05
96a 5.4924 114a 9.9196 1.43
96a 5.4924 115a 9.9835 10.31
96a 5.4924 116a 10.0518 10.18

179 singlet∆E (eV): 4.06Osc. strength : 1.01E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 107a 9.1084 1.42
90a 4.7256 108a 9.1772 1.9
93a 4.9094 111a 9.5413 1.64
97a 6.0258 122a 10.8415 2.8
98a 6.0343 118a 10.3977 2.16
98a 6.0343 119a 10.5215 31.8
98a 6.0343 120a 10.5977 4.23
98a 6.0343 121a 10.7609 1.42
98a 6.0343 122a 10.8415 12.55
98a 6.0343 124a 11.0604 3.39

180 singlet∆E (eV): 4.07Osc. strength : 2.17E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 107a 9.1084 4.33
90a 4.7256 108a 9.1772 5.27
95a 5.3701 114a 9.9196 5.03
96a 5.4924 114a 9.9196 2.18
97a 6.0258 122a 10.8415 5.42
98a 6.0343 118a 10.3977 1.1
98a 6.0343 119a 10.5215 21.77
98a 6.0343 120a 10.5977 1.94
98a 6.0343 121a 10.7609 1.17
98a 6.0343 122a 10.8415 4.98

181 singlet∆E (eV): 4.07Osc. strength : 3.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 5.3701 113a 9.8360 1.9
95a 5.3701 114a 9.9196 6.9
95a 5.3701 115a 9.9835 8.69
95a 5.3701 117a 10.1520 3.35
96a 5.4924 115a 9.9835 4.98
96a 5.4924 116a 10.0518 37.18
97a 6.0258 121a 10.7609 10.28
99a 6.0813 121a 10.7609 1.14
100a 6.3319 121a 10.7609 1.33
100a 6.3319 122a 10.8415 5.8

182 singlet∆E (eV): 4.09Osc. strength : 3.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 108a 9.1772 7.61
89a 4.6048 110a 9.3608 1.64
90a 4.7256 108a 9.1772 2.45
90a 4.7256 110a 9.3608 6.26
91a 4.7718 110a 9.3608 6.19
93a 4.9094 111a 9.5413 60.73
93a 4.9094 113a 9.8360 1.41
98a 6.0343 120a 10.5977 1.49
100a 6.3319 126a 11.1278 1.24

183 singlet∆E (eV): 4.10Osc. strength : 2.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 107a 9.1084 4.25
89a 4.6048 108a 9.1772 9.34
89a 4.6048 110a 9.3608 2.29
89a 4.6048 111a 9.5413 1.22
90a 4.7256 108a 9.1772 8.27
90a 4.7256 110a 9.3608 12.89
91a 4.7718 107a 9.1084 1.55
91a 4.7718 108a 9.1772 1.33
91a 4.7718 110a 9.3608 21.57
93a 4.9094 111a 9.5413 20.26

184 singlet∆E (eV): 4.11Osc. strength : 3.41E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 108a 9.1772 11.57
89a 4.6048 110a 9.3608 1.28
90a 4.7256 108a 9.1772 1.1
90a 4.7256 110a 9.3608 10.45
91a 4.7718 107a 9.1084 2.01
91a 4.7718 108a 9.1772 7.98
91a 4.7718 110a 9.3608 31.17
94a 5.0342 113a 9.8360 1.09
95a 5.3701 114a 9.9196 1.39
95a 5.3701 115a 9.9835 7.23

185 singlet∆E (eV): 4.12Osc. strength : 2.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 108a 9.1772 3.55
90a 4.7256 110a 9.3608 4.43
91a 4.7718 110a 9.3608 3.14
95a 5.3701 115a 9.9835 17.08
95a 5.3701 117a 10.1520 10.61
96a 5.4924 115a 9.9835 6.82
96a 5.4924 116a 10.0518 10.29
96a 5.4924 117a 10.1520 9.7
99a 6.0813 121a 10.7609 6.43
99a 6.0813 122a 10.8415 3.03

186 singlet∆E (eV): 4.13Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.7256 110a 9.3608 2.25
91a 4.7718 110a 9.3608 2.81
95a 5.3701 115a 9.9835 13.23
95a 5.3701 117a 10.1520 2.7
96a 5.4924 116a 10.0518 4.41
97a 6.0258 121a 10.7609 1.27
99a 6.0813 114a 9.9196 1.64
99a 6.0813 120a 10.5977 3.91
99a 6.0813 121a 10.7609 16.44
99a 6.0813 122a 10.8415 12.4

187 singlet∆E (eV): 4.14Osc. strength : 5.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 5.0342 112a 9.7510 3.9
95a 5.3701 114a 9.9196 3.26
95a 5.3701 115a 9.9835 10.87
95a 5.3701 116a 10.0518 18.03
96a 5.4924 115a 9.9835 7.22
96a 5.4924 116a 10.0518 2.62
96a 5.4924 117a 10.1520 23.65
96a 5.4924 120a 10.5977 1.07
97a 6.0258 121a 10.7609 2.97
99a 6.0813 121a 10.7609 1.82

188 singlet∆E (eV): 4.15Osc. strength : 8.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 108a 9.1772 22.78
89a 4.6048 110a 9.3608 4.4
90a 4.7256 107a 9.1084 5.26
90a 4.7256 110a 9.3608 39.01
91a 4.7718 108a 9.1772 1.98
91a 4.7718 111a 9.5413 5.1
94a 5.0342 112a 9.7510 7.5
94a 5.0342 113a 9.8360 2.16

189 singlet∆E (eV): 4.16Osc. strength : 2.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.7256 110a 9.3608 1.1
94a 5.0342 112a 9.7510 17.03
95a 5.3701 115a 9.9835 9.39
95a 5.3701 116a 10.0518 27.13
95a 5.3701 117a 10.1520 2.34
96a 5.4924 117a 10.1520 24.46
100a 6.3319 123a 11.0129 4.35
100a 6.3319 126a 11.1278 1

190 singlet∆E (eV): 4.17Osc. strength : 5.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 108a 9.1772 2.88
90a 4.7256 110a 9.3608 1.89
91a 4.7718 110a 9.3608 1.79
91a 4.7718 112a 9.7510 1.06
94a 5.0342 111a 9.5413 1.53
94a 5.0342 112a 9.7510 37.45
94a 5.0342 113a 9.8360 2.88
94a 5.0342 114a 9.9196 2.94
95a 5.3701 115a 9.9835 3.58
95a 5.3701 116a 10.0518 5.32

191 singlet∆E (eV): 4.17Osc. strength : 8.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 2.2245 101a 7.0383 3.59
85a 2.6034 101a 7.0383 1.26
89a 4.6048 108a 9.1772 2.26
90a 4.7256 110a 9.3608 1.1
94a 5.0342 112a 9.7510 6.95
95a 5.3701 116a 10.0518 28.37
97a 6.0258 120a 10.5977 7.74
97a 6.0258 123a 11.0129 1.22
100a 6.3319 123a 11.0129 23.91
100a 6.3319 124a 11.0604 2.27

192 singlet∆E (eV): 4.18Osc. strength : 1.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 2.2245 101a 7.0383 69.67
84a 2.2495 101a 7.0383 3.06
85a 2.6034 101a 7.0383 17.29
95a 5.3701 115a 9.9835 1.13
95a 5.3701 116a 10.0518 1.91
100a 6.3319 123a 11.0129 1.05

193 singlet∆E (eV): 4.19Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 2.2245 101a 7.0383 2.15
89a 4.6048 108a 9.1772 1.18
89a 4.6048 110a 9.3608 1.24
91a 4.7718 111a 9.5413 3.95
93a 4.9094 112a 9.7510 2.38
94a 5.0342 113a 9.8360 41.01
94a 5.0342 114a 9.9196 3.22
95a 5.3701 115a 9.9835 5.41
95a 5.3701 117a 10.1520 8.06
96a 5.4924 117a 10.1520 3.96

194 singlet∆E (eV): 4.19Osc. strength : 7.00E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.7718 111a 9.5413 14.37
94a 5.0342 113a 9.8360 1.25
95a 5.3701 115a 9.9835 2.88
95a 5.3701 116a 10.0518 1.08
95a 5.3701 117a 10.1520 3.77
97a 6.0258 120a 10.5977 4.16
98a 6.0343 119a 10.5215 2.58
98a 6.0343 121a 10.7609 29.22
98a 6.0343 122a 10.8415 3.66
98a 6.0343 123a 11.0129 1.32

195 singlet∆E (eV): 4.20Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 108a 9.1772 1.93
89a 4.6048 111a 9.5413 3.14
91a 4.7718 111a 9.5413 42.99
91a 4.7718 112a 9.7510 1.63
91a 4.7718 113a 9.8360 3.47
92a 4.8939 113a 9.8360 1.65
94a 5.0342 111a 9.5413 1.37
94a 5.0342 112a 9.7510 2.08
94a 5.0342 113a 9.8360 1.6
95a 5.3701 117a 10.1520 1.65

196 singlet∆E (eV): 4.20Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 111a 9.5413 1.46
91a 4.7718 111a 9.5413 3.91
91a 4.7718 112a 9.7510 1.29
94a 5.0342 111a 9.5413 1.09
94a 5.0342 113a 9.8360 15.79
95a 5.3701 115a 9.9835 4.82
95a 5.3701 116a 10.0518 2.6
95a 5.3701 117a 10.1520 10.05
96a 5.4924 117a 10.1520 1.7
96a 5.4924 120a 10.5977 1.62

197 singlet∆E (eV): 4.21Osc. strength : 2.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.7256 111a 9.5413 4.06
94a 5.0342 112a 9.7510 3.52
94a 5.0342 113a 9.8360 9.47
95a 5.3701 117a 10.1520 5.97
96a 5.4924 117a 10.1520 1.98
96a 5.4924 118a 10.3977 1.26
97a 6.0258 120a 10.5977 2.85
97a 6.0258 121a 10.7609 4.94
97a 6.0258 124a 11.0604 3.39
98a 6.0343 121a 10.7609 1.6

198 singlet∆E (eV): 4.23Osc. strength : 8.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 111a 9.5413 1.48
90a 4.7256 111a 9.5413 30.88
90a 4.7256 112a 9.7510 6.31
90a 4.7256 113a 9.8360 2.66
90a 4.7256 114a 9.9196 1.31
91a 4.7718 111a 9.5413 1.48
92a 4.8939 111a 9.5413 3.03
92a 4.8939 113a 9.8360 7.07
92a 4.8939 114a 9.9196 1.56
93a 4.9094 112a 9.7510 4.14

199 singlet∆E (eV): 4.24Osc. strength : 2.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 110a 9.3608 1.24
89a 4.6048 113a 9.8360 1.77
90a 4.7256 113a 9.8360 1.16
92a 4.8939 111a 9.5413 3.72
92a 4.8939 112a 9.7510 4.18
92a 4.8939 113a 9.8360 41.75
92a 4.8939 114a 9.9196 7.62
93a 4.9094 112a 9.7510 1.81
93a 4.9094 113a 9.8360 2.49
95a 5.3701 117a 10.1520 8.49

200 singlet∆E (eV): 4.24Osc. strength : 3.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6048 108a 9.1772 1.31
89a 4.6048 110a 9.3608 1.32
90a 4.7256 111a 9.5413 28.3
90a 4.7256 112a 9.7510 2.66
90a 4.7256 113a 9.8360 1.15
92a 4.8939 112a 9.7510 3.72
92a 4.8939 113a 9.8360 8.19
92a 4.8939 114a 9.9196 2.44
95a 5.3701 117a 10.1520 5.61
96a 5.4924 117a 10.1520 1.56

Final results

Total Energy -1950.60326123 Eh
Final Single Point Energy -1950.6510867
Nuclear Repulsion 2537.6451405 Eh

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