GENERAL INFO

Title: /Principal_dataset/3a 3a-f-anion__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328895
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H9ClN6O2S2
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 1.781870
S2 C20 1.782765
Cl3 C11 1.770298
N4 C23 1.391001
N4 H27 1.008238
N4 H28 1.028964
N5 H29 1.032449
N5 C17 1.381938
N5 H30 1.007614
O6 C26 1.270143
O7 C16 1.272149
C8 C15 1.519151
C8 H31 1.101853
C8 C25 1.521112
C8 C12 1.516664
C9 C10 1.386507
C9 H32 1.084793
C9 C11 1.383665
C10 C12 1.397455
C10 H33 1.083962
C11 C13 1.381763
C12 C14 1.395543
C13 H34 1.084799
C13 C14 1.388408
C14 H35 1.084733
C15 C16 1.437033
C15 C17 1.388229
C16 N18 1.366789
C17 N19 1.344529
N18 C20 1.331736
N19 C20 1.345307
N21 C23 1.341871
N21 C22 1.346239
C22 N24 1.330733
C23 C25 1.390052
N24 C26 1.367791
C25 C26 1.433570

Total SCF energy

Value Units
Total Energy -2310.90987721 Eh
Nuclear Repulsion 2659.52683841 Eh
Electronic Energy -4970.43671562 Eh
One Electron Energy -8555.25435869 Eh
Two Electron Energy 3584.81764307 Eh
Potential Energy -4614.39627484 Eh
Kinetic Energy 2303.48639763 Eh
Virial Ratio 2.00322271

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x -0.87017 3.83111 2.96093
y -2.80271 3.48350 0.68078
z -1.41752 10.02735 8.60983
μ [Debye] 23.20701

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 -84.925577 0.00 0 0.0000
1 singlet -84.913433 .33 2665 3752.106 3.51E-05 5.74E-02 4.64E-03 3.19E-02 6.59E-02
2 singlet -84.903349 .60 4878 2049.875 3.17E-05 -3.90E-02 9.79E-03 -2.28E-02 4.62E-02
3 singlet -84.902338 .63 5100 1960.653 1.36E-04 1.64E-02 -3.78E-02 8.44E-02 9.39E-02
4 singlet -84.901509 .65 5282 1893.136 9.28E-05 2.01E-03 1.44E-02 7.46E-02 7.60E-02
5 singlet -84.898230 .74 6002 1666.130 2.53E-04 -4.92E-02 -2.63E-02 -1.03E-01 1.17E-01
6 singlet -84.888594 1.01 8117 1232.026 1.03E-04 4.63E-02 3.45E-02 2.93E-02 6.48E-02
7 singlet -84.887729 1.03 8307 1203.876 8.21E-05 4.56E-02 -1.07E-02 -3.24E-02 5.70E-02
8 singlet -84.886762 1.06 8519 1173.874 4.69E-05 2.29E-02 -2.77E-02 -2.27E-02 4.25E-02
9 singlet -84.882847 1.16 9378 1066.315 5.51E-04 -1.34E-01 2.06E-02 -2.93E-02 1.39E-01
10 singlet -84.882134 1.18 9535 1048.823 1.16E-04 6.15E-02 2.42E-03 1.48E-02 6.34E-02
11 singlet -84.878438 1.28 10346 966.577 1.17E-04 1.19E-02 2.03E-02 5.63E-02 6.11E-02
12 singlet -84.872592 1.44 11629 859.944 4.46E-04 -1.00E-05 6.57E-02 9.11E-02 1.12E-01
13 singlet -84.871522 1.47 11864 842.924 8.92E-03 -1.73E-01 -3.94E-02 -4.64E-01 4.97E-01
14 singlet -84.870781 1.49 12026 831.520 2.40E-04 2.53E-03 -1.76E-02 7.91E-02 8.11E-02
15 singlet -84.867470 1.58 12753 784.138 9.27E-06 1.21E-02 3.01E-03 9.10E-03 1.54E-02
16 singlet -84.865854 1.63 13108 762.919 7.24E-04 -7.26E-02 -7.32E-02 -8.69E-02 1.34E-01
17 singlet -84.863764 1.68 13566 737.129 8.45E-05 3.45E-02 2.81E-02 -8.12E-03 4.52E-02
18 singlet -84.861476 1.74 14068 710.816 1.34E-04 9.11E-03 -1.45E-02 5.34E-02 5.61E-02
19 singlet -84.861071 1.76 14157 706.352 4.60E-05 1.04E-02 -1.19E-02 -2.86E-02 3.27E-02
20 singlet -84.860808 1.76 14215 703.485 6.39E-04 -4.72E-02 2.94E-03 -1.12E-01 1.21E-01
21 singlet -84.856251 1.89 15215 657.245 3.09E-04 7.83E-02 2.35E-02 -2.93E-03 8.18E-02
22 singlet -84.856078 1.89 15253 655.603 2.55E-03 -2.05E-01 3.18E-02 1.09E-01 2.34E-01
23 singlet -84.854210 1.94 15663 638.442 1.10E-04 -1.79E-02 1.12E-02 -4.32E-02 4.81E-02
24 singlet -84.852750 1.98 15984 625.648 3.15E-03 4.09E-02 -1.97E-02 2.50E-01 2.54E-01
25 singlet -84.852494 1.99 16040 623.456 1.21E-02 1.02E-01 4.33E-01 2.23E-01 4.98E-01
26 singlet -84.852064 2.00 16134 619.812 3.77E-04 3.76E-02 -7.58E-02 -2.28E-02 8.77E-02
27 singlet -84.851209 2.02 16322 612.684 2.46E-04 -3.76E-02 4.21E-02 4.20E-02 7.04E-02
28 singlet -84.850840 2.03 16403 609.655 8.76E-05 1.69E-02 -2.48E-02 2.92E-02 4.19E-02
29 singlet -84.850058 2.05 16574 603.343 2.15E-02 1.10E-01 6.45E-01 -1.27E-02 6.54E-01
30 singlet -84.849043 2.08 16797 595.344 1.09E-02 -2.33E-01 1.78E-01 -3.57E-01 4.62E-01
31 singlet -84.848336 2.10 16952 589.894 3.08E-04 2.65E-02 4.61E-02 5.61E-02 7.73E-02
32 singlet -84.847697 2.12 17093 585.055 4.77E-03 1.63E-01 -4.81E-02 2.51E-01 3.03E-01
33 singlet -84.847188 2.13 17204 581.257 1.85E-03 -7.31E-02 1.50E-01 8.69E-02 1.88E-01
34 singlet -84.846895 2.14 17269 579.092 2.28E-02 -1.92E-02 1.21E-01 -6.48E-01 6.59E-01
35 singlet -84.846613 2.15 17330 577.024 3.47E-04 7.11E-02 3.77E-02 -1.07E-02 8.12E-02
36 singlet -84.846189 2.16 17424 573.941 1.18E-04 -1.42E-02 -4.72E-03 -4.49E-02 4.73E-02
37 singlet -84.846151 2.16 17432 573.667 1.56E-02 3.13E-01 -4.12E-01 -1.65E-01 5.43E-01
38 singlet -84.845296 2.18 17619 567.559 1.48E-02 -3.00E-01 -4.08E-01 -1.41E-01 5.26E-01
39 singlet -84.844202 2.21 17860 559.929 6.95E-03 1.54E-01 3.20E-01 -4.04E-02 3.58E-01
40 singlet -84.842595 2.26 18212 549.080 5.65E-03 -9.91E-02 -1.24E-02 -3.03E-01 3.19E-01
41 singlet -84.841391 2.29 18477 541.228 1.75E-05 -1.64E-02 -1.19E-03 -6.42E-03 1.76E-02
42 singlet -84.841130 2.30 18534 539.558 2.74E-03 -1.41E-02 -1.06E-01 -1.93E-01 2.20E-01
43 singlet -84.839653 2.34 18858 530.279 1.01E-03 -8.79E-02 -9.52E-02 3.02E-02 1.33E-01
44 singlet -84.839322 2.35 18931 528.246 7.55E-05 2.56E-03 -1.64E-02 -3.22E-02 3.61E-02
45 singlet -84.838520 2.37 19107 523.382 3.51E-03 2.82E-02 8.34E-03 -2.44E-01 2.46E-01
46 singlet -84.838309 2.37 19153 522.117 6.59E-03 -1.38E-01 -1.68E-02 -3.06E-01 3.36E-01
47 singlet -84.837624 2.39 19303 518.052 2.23E-03 -1.77E-01 3.89E-02 -7.09E-02 1.95E-01
48 singlet -84.836250 2.43 19605 510.082 3.11E-04 1.28E-02 4.98E-02 5.07E-02 7.23E-02
49 singlet -84.836080 2.44 19642 509.111 8.40E-04 -1.28E-03 -6.22E-02 1.01E-01 1.18E-01
50 singlet -84.835398 2.45 19792 505.260 6.21E-04 5.86E-02 7.25E-02 4.05E-02 1.01E-01
51 singlet -84.834343 2.48 20023 499.419 1.44E-03 -1.18E-01 3.95E-02 8.98E-02 1.54E-01
52 singlet -84.833326 2.51 20247 493.913 7.91E-03 3.53E-01 -2.55E-02 -5.39E-02 3.58E-01
53 singlet -84.832401 2.54 20450 489.008 3.06E-04 -6.17E-02 -4.04E-03 -3.31E-02 7.02E-02
54 singlet -84.831420 2.56 20665 483.913 4.58E-04 3.62E-02 1.09E-02 7.66E-02 8.54E-02
55 singlet -84.830971 2.57 20764 481.617 9.78E-05 -3.80E-02 5.57E-03 8.68E-03 3.93E-02
56 singlet -84.830670 2.58 20830 480.091 8.31E-05 3.18E-02 2.90E-04 -1.73E-02 3.61E-02
57 singlet -84.829912 2.60 20996 476.287 2.56E-04 -3.26E-02 3.66E-02 -4.01E-02 6.34E-02
58 singlet -84.829706 2.61 21041 475.263 1.41E-03 -2.51E-02 -3.47E-02 1.42E-01 1.48E-01
59 singlet -84.829696 2.61 21043 475.211 2.81E-03 -6.21E-02 1.96E-01 4.07E-02 2.09E-01
60 singlet -84.829263 2.62 21138 473.078 8.51E-04 6.42E-02 9.19E-03 -9.51E-02 1.15E-01
61 singlet -84.827130 2.68 21607 462.827 6.71E-03 -9.60E-02 6.14E-02 -2.98E-01 3.19E-01
62 singlet -84.826093 2.71 21834 458.004 1.34E-04 -3.08E-02 -8.77E-03 -3.15E-02 4.50E-02
63 singlet -84.825594 2.72 21944 455.717 1.05E-04 2.43E-02 -6.72E-03 3.07E-02 3.97E-02
64 singlet -84.825438 2.72 21978 455.008 5.42E-05 1.91E-02 7.79E-04 -2.11E-02 2.84E-02
65 singlet -84.824599 2.75 22162 451.228 9.53E-04 2.99E-02 3.46E-02 1.09E-01 1.19E-01
66 singlet -84.824189 2.76 22252 449.401 1.88E-03 1.02E-01 -1.16E-01 -6.09E-02 1.67E-01
67 singlet -84.824023 2.76 22288 448.667 1.57E-04 8.97E-03 -1.61E-02 -4.45E-02 4.81E-02
68 singlet -84.823868 2.77 22322 447.986 3.60E-04 4.46E-02 -5.29E-02 -2.29E-02 7.29E-02
69 singlet -84.823409 2.78 22423 445.972 6.73E-04 3.02E-02 -1.07E-02 -9.41E-02 9.93E-02
70 singlet -84.823072 2.79 22497 444.505 1.92E-05 -1.00E-02 9.93E-03 9.02E-03 1.67E-02
71 singlet -84.822013 2.82 22730 439.958 1.05E-03 5.42E-02 -7.12E-02 -8.51E-02 1.23E-01
72 singlet -84.821235 2.84 22900 436.680 1.54E-03 1.17E-01 -2.12E-02 -8.94E-02 1.48E-01
73 singlet -84.820899 2.85 22974 435.278 1.22E-03 7.90E-02 -2.80E-02 -1.02E-01 1.32E-01
74 singlet -84.820828 2.85 22990 434.982 1.06E-03 -1.11E-02 -5.28E-02 -1.11E-01 1.23E-01
75 singlet -84.820767 2.85 23003 434.729 6.97E-04 6.67E-02 7.99E-03 7.38E-02 9.98E-02
76 singlet -84.819327 2.89 23319 428.836 1.37E-03 7.09E-02 -6.90E-02 9.77E-02 1.39E-01
77 singlet -84.818380 2.92 23527 425.050 1.70E-03 -7.55E-02 4.06E-03 -1.34E-01 1.54E-01
78 singlet -84.818077 2.93 23593 423.852 4.97E-04 2.53E-02 2.69E-02 7.46E-02 8.33E-02
79 singlet -84.816780 2.96 23878 418.798 9.14E-04 3.34E-02 1.05E-01 -1.77E-02 1.12E-01
80 singlet -84.816669 2.96 23902 418.373 9.59E-05 2.56E-02 -2.56E-02 -2.73E-03 3.63E-02
81 singlet -84.815420 3.00 24176 413.629 5.60E-03 -2.47E-01 1.22E-01 -6.27E-03 2.76E-01
82 singlet -84.814773 3.02 24318 411.214 4.53E-03 2.76E-02 -1.20E-01 -2.14E-01 2.47E-01
83 singlet -84.814248 3.03 24434 409.274 3.80E-04 2.48E-02 -4.39E-02 -5.07E-02 7.16E-02
84 singlet -84.813778 3.04 24537 407.554 1.46E-02 -1.85E-01 -3.75E-01 1.44E-01 4.43E-01
85 singlet -84.812490 3.08 24820 402.912 1.85E-04 -4.78E-02 -4.19E-03 -1.24E-02 4.95E-02
86 singlet -84.812419 3.08 24835 402.657 1.85E-03 6.60E-02 2.98E-02 -1.39E-01 1.56E-01
87 singlet -84.811916 3.09 24946 400.875 1.53E-02 8.76E-02 -4.04E-02 4.39E-01 4.50E-01
88 singlet -84.811239 3.11 25094 398.503 1.20E-03 -5.81E-02 -9.10E-04 1.11E-01 1.25E-01
89 singlet -84.810950 3.12 25158 397.497 2.75E-03 -8.11E-02 2.35E-02 1.69E-01 1.89E-01
90 singlet -84.810224 3.14 25317 394.996 4.28E-03 -1.73E-01 1.42E-01 -7.27E-02 2.36E-01
91 singlet -84.810034 3.14 25359 394.348 1.83E-02 1.18E-01 4.41E-01 1.70E-01 4.87E-01
92 singlet -84.809481 3.16 25480 392.469 5.33E-04 7.92E-02 2.08E-03 -2.47E-02 8.30E-02
93 singlet -84.809296 3.16 25521 391.845 5.69E-04 5.33E-02 4.78E-02 -4.70E-02 8.57E-02
94 singlet -84.809164 3.17 25550 391.398 1.87E-03 -5.09E-02 1.46E-01 6.04E-03 1.55E-01
95 singlet -84.808802 3.18 25629 390.187 3.50E-03 -5.46E-02 7.56E-02 1.90E-01 2.12E-01
96 singlet -84.808642 3.18 25664 389.652 1.11E-03 -5.71E-02 -9.04E-02 5.31E-02 1.19E-01
97 singlet -84.808413 3.19 25714 388.890 1.76E-03 1.09E-01 4.63E-02 9.16E-02 1.50E-01
98 singlet -84.807026 3.23 26019 384.342 6.42E-03 -5.40E-02 -1.23E-01 -2.51E-01 2.85E-01
99 singlet -84.806872 3.23 26053 383.842 4.48E-04 3.74E-02 -6.23E-02 1.93E-02 7.52E-02
100 singlet -84.806763 3.23 26077 383.488 6.77E-03 -1.36E-01 -2.52E-01 -5.66E-02 2.92E-01
101 singlet -84.805625 3.26 26326 379.853 2.30E-03 -9.03E-03 -6.09E-02 -1.58E-01 1.69E-01
102 singlet -84.805399 3.27 26376 379.138 1.92E-04 4.70E-02 4.69E-04 -1.37E-02 4.89E-02
103 singlet -84.805352 3.27 26386 378.989 7.38E-04 6.57E-02 5.16E-02 4.70E-02 9.59E-02
104 singlet -84.804393 3.30 26597 375.991 6.43E-03 -2.01E-01 -1.46E-01 1.32E-01 2.82E-01
105 singlet -84.804130 3.30 26654 375.175 8.53E-03 1.24E-01 1.02E-01 -2.81E-01 3.24E-01
106 singlet -84.803546 3.32 26783 373.381 1.48E-02 1.66E-01 -5.14E-02 3.90E-01 4.27E-01
107 singlet -84.803341 3.33 26828 372.755 6.35E-05 -2.35E-03 1.03E-02 2.58E-02 2.79E-02
108 singlet -84.802908 3.34 26923 371.438 1.74E-03 -1.87E-02 -7.04E-02 -1.26E-01 1.45E-01
109 singlet -84.802625 3.35 26985 370.585 5.86E-03 -2.67E-02 -2.25E-01 -1.41E-01 2.67E-01
110 singlet -84.802461 3.35 27021 370.089 9.23E-04 -9.40E-02 4.42E-02 2.12E-02 1.06E-01
111 singlet -84.802085 3.36 27103 368.962 5.74E-03 -2.30E-01 7.79E-03 1.29E-01 2.64E-01
112 singlet -84.801908 3.37 27142 368.434 7.97E-04 -3.88E-02 1.07E-02 -8.97E-02 9.83E-02
113 singlet -84.800925 3.39 27358 365.529 5.55E-04 -6.32E-02 -5.02E-02 1.24E-02 8.17E-02
114 singlet -84.800666 3.40 27415 364.772 2.05E-03 -1.02E-01 -5.83E-02 1.04E-01 1.57E-01
115 singlet -84.800345 3.41 27485 363.836 1.26E-03 6.68E-02 7.58E-02 -7.04E-02 1.23E-01
116 singlet -84.799489 3.43 27673 361.367 2.86E-03 1.35E-01 -1.40E-02 1.24E-01 1.84E-01
117 singlet -84.799381 3.43 27697 361.058 8.69E-04 -4.78E-03 6.49E-02 -7.80E-02 1.01E-01
118 singlet -84.799039 3.44 27772 360.080 4.84E-03 1.35E-01 1.11E-01 1.62E-01 2.39E-01
119 singlet -84.798809 3.45 27822 359.428 8.86E-03 1.22E-02 1.88E-01 2.62E-01 3.23E-01
120 singlet -84.798364 3.46 27920 358.171 7.09E-03 -1.62E-01 -5.67E-02 -2.32E-01 2.89E-01
121 singlet -84.797974 3.47 28005 357.077 3.49E-03 -7.20E-02 6.18E-02 1.78E-01 2.02E-01
122 singlet -84.797764 3.48 28052 356.490 1.59E-03 -1.35E-01 -9.05E-03 1.49E-02 1.36E-01
123 singlet -84.797640 3.48 28079 356.145 8.58E-04 -9.55E-02 2.48E-02 -1.79E-02 1.00E-01
124 singlet -84.797568 3.48 28095 355.944 1.87E-03 1.17E-01 -8.47E-02 3.10E-02 1.48E-01
125 singlet -84.797244 3.49 28166 355.046 9.08E-03 2.86E-01 -1.16E-01 -1.03E-01 3.25E-01
126 singlet -84.796960 3.50 28228 354.261 8.92E-04 9.50E-02 -1.70E-02 -3.29E-02 1.01E-01
127 singlet -84.796719 3.51 28281 353.598 4.76E-03 -2.23E-01 -1.58E-02 7.17E-02 2.35E-01
128 singlet -84.796473 3.51 28335 352.926 4.23E-04 -1.59E-02 -6.37E-02 -2.47E-02 7.01E-02
129 singlet -84.796358 3.52 28360 352.610 4.67E-03 5.40E-04 6.22E-02 -2.24E-01 2.32E-01
130 singlet -84.795481 3.54 28553 350.232 5.20E-03 2.37E-01 3.56E-02 4.57E-02 2.44E-01
131 singlet -84.795143 3.55 28627 349.327 2.70E-03 -2.00E-02 1.60E-01 6.98E-02 1.76E-01
132 singlet -84.793905 3.58 28899 346.040 8.13E-04 9.65E-03 -8.77E-02 -3.83E-02 9.62E-02
133 singlet -84.793738 3.59 28935 345.604 1.39E-03 9.93E-02 1.13E-02 7.67E-02 1.26E-01
134 singlet -84.793545 3.59 28978 345.098 1.64E-03 -1.03E-01 -8.94E-02 -4.09E-04 1.36E-01
135 singlet -84.793265 3.60 29039 344.368 1.29E-03 -4.88E-02 -1.06E-01 2.89E-02 1.21E-01
136 singlet -84.793027 3.61 29091 343.750 4.09E-03 -1.48E-01 -6.91E-02 -1.39E-01 2.15E-01
137 singlet -84.792773 3.61 29147 343.092 1.83E-02 -2.78E-01 1.23E-01 -3.38E-01 4.54E-01
138 singlet -84.791782 3.64 29365 340.550 1.00E-02 -3.17E-01 5.58E-02 9.45E-02 3.36E-01
139 singlet -84.791447 3.65 29438 339.700 3.37E-03 3.96E-02 1.89E-01 7.95E-03 1.94E-01
140 singlet -84.790941 3.66 29549 338.424 1.12E-03 1.04E-01 -4.03E-02 -7.90E-03 1.11E-01
141 singlet -84.790843 3.67 29571 338.178 1.94E-02 4.18E-01 -9.67E-02 -1.78E-01 4.65E-01
142 singlet -84.790509 3.68 29644 337.340 1.42E-02 -3.94E-01 3.25E-02 3.92E-02 3.98E-01
143 singlet -84.790380 3.68 29672 337.018 3.41E-03 1.17E-01 1.47E-01 -4.85E-02 1.94E-01
144 singlet -84.790002 3.69 29755 336.081 1.49E-02 -1.28E-01 1.00E-01 3.73E-01 4.07E-01
145 singlet -84.789870 3.69 29784 335.752 2.24E-03 1.06E-01 1.05E-01 -4.73E-02 1.57E-01
146 singlet -84.789586 3.70 29846 335.053 4.13E-03 4.70E-02 5.46E-02 2.00E-01 2.13E-01
147 singlet -84.789391 3.71 29889 334.573 2.56E-04 4.08E-02 1.67E-02 2.96E-02 5.31E-02
148 singlet -84.788989 3.72 29978 333.586 1.62E-02 2.77E-01 -1.87E-01 -2.59E-01 4.23E-01
149 singlet -84.788848 3.72 30008 333.243 3.92E-03 7.37E-02 4.76E-02 -1.87E-01 2.07E-01
150 singlet -84.788623 3.73 30058 332.696 5.18E-03 -1.76E-01 -1.27E-01 9.72E-02 2.38E-01
151 singlet -84.788136 3.74 30165 331.516 1.22E-03 -3.43E-02 -5.72E-03 1.10E-01 1.15E-01
152 singlet -84.788025 3.74 30189 331.249 1.36E-03 5.96E-02 9.42E-02 4.95E-02 1.22E-01
153 singlet -84.787959 3.74 30203 331.091 9.81E-03 -1.58E-02 1.29E-01 -2.99E-01 3.27E-01
154 singlet -84.787575 3.76 30288 330.169 4.06E-03 -1.87E-01 8.71E-02 -3.94E-02 2.10E-01
155 singlet -84.787287 3.76 30351 329.482 9.35E-04 1.09E-02 -5.38E-02 8.44E-02 1.00E-01
156 singlet -84.787010 3.77 30412 328.823 1.60E-03 1.26E-01 1.92E-02 3.09E-02 1.32E-01
157 singlet -84.786479 3.78 30528 327.568 1.87E-03 1.02E-01 -7.51E-02 6.30E-02 1.42E-01
158 singlet -84.786356 3.79 30555 327.279 7.10E-05 -2.21E-02 1.58E-02 4.91E-03 2.77E-02
159 singlet -84.786282 3.79 30572 327.104 5.80E-04 -1.98E-02 -6.01E-02 -4.72E-02 7.90E-02
160 singlet -84.786096 3.80 30612 326.669 7.24E-04 -1.93E-02 -1.67E-02 8.44E-02 8.82E-02
161 singlet -84.786011 3.80 30631 326.469 2.30E-03 8.17E-02 6.61E-02 -1.17E-01 1.57E-01
162 singlet -84.785692 3.81 30701 325.725 5.50E-03 2.41E-01 -2.75E-02 -2.87E-03 2.42E-01
163 singlet -84.785199 3.82 30809 324.580 3.50E-03 -7.75E-02 1.18E-03 -1.77E-01 1.93E-01
164 singlet -84.784934 3.83 30867 323.970 1.05E-03 -1.68E-02 -3.63E-02 -9.80E-02 1.05E-01
165 singlet -84.784845 3.83 30887 323.764 5.49E-03 1.88E-01 3.09E-02 1.48E-01 2.42E-01
166 singlet -84.784497 3.84 30963 322.966 1.25E-03 8.52E-02 5.52E-02 5.51E-02 1.15E-01
167 singlet -84.784296 3.84 31007 322.506 4.13E-03 1.13E-01 2.67E-02 -1.74E-01 2.09E-01
168 singlet -84.783984 3.85 31076 321.794 7.21E-04 -1.81E-02 -3.42E-02 7.83E-02 8.74E-02
169 singlet -84.783761 3.86 31125 321.289 6.81E-03 1.29E-01 5.17E-02 2.29E-01 2.68E-01
170 singlet -84.783626 3.86 31155 320.983 2.61E-02 1.26E-01 -1.52E-01 4.87E-01 5.25E-01
171 singlet -84.783217 3.87 31244 320.061 9.31E-04 -1.92E-02 6.08E-02 7.57E-02 9.90E-02
172 singlet -84.783070 3.88 31277 319.730 6.69E-03 2.85E-02 -7.33E-02 -2.53E-01 2.65E-01
173 singlet -84.782633 3.89 31372 318.754 3.31E-04 -1.85E-02 1.06E-02 -5.49E-02 5.89E-02
174 singlet -84.782392 3.90 31425 318.218 2.44E-03 5.16E-02 -9.45E-02 1.18E-01 1.59E-01
175 singlet -84.782291 3.90 31447 317.994 4.84E-04 2.81E-02 -4.61E-03 -6.52E-02 7.12E-02
176 singlet -84.782125 3.90 31484 317.624 3.12E-03 3.12E-02 -4.84E-02 1.71E-01 1.80E-01
177 singlet -84.781282 3.93 31669 315.769 1.47E-03 1.16E-01 2.18E-02 3.67E-02 1.23E-01
178 singlet -84.780982 3.93 31735 315.115 5.16E-03 2.20E-01 -6.52E-02 2.79E-02 2.31E-01
179 singlet -84.780793 3.94 31776 314.702 2.46E-04 -4.87E-02 -1.29E-02 -3.17E-03 5.04E-02
180 singlet -84.780333 3.95 31877 313.707 1.32E-02 -3.22E-01 -4.10E-02 -1.77E-01 3.70E-01
181 singlet -84.780258 3.95 31894 313.544 2.27E-03 -8.79E-02 -2.63E-02 -1.22E-01 1.53E-01
182 singlet -84.779987 3.96 31953 312.960 6.90E-03 2.34E-01 -5.84E-02 1.13E-01 2.66E-01
183 singlet -84.779730 3.97 32010 312.410 2.48E-03 1.54E-02 4.66E-03 1.59E-01 1.60E-01
184 singlet -84.779518 3.97 32056 311.957 4.60E-03 -1.23E-01 1.48E-01 1.00E-01 2.17E-01
185 singlet -84.778916 3.99 32188 310.675 1.82E-03 -6.74E-02 -3.74E-02 1.12E-01 1.36E-01
186 singlet -84.778800 3.99 32214 310.430 1.70E-02 2.40E-01 -7.97E-03 -3.42E-01 4.18E-01
187 singlet -84.778473 4.00 32286 309.739 1.48E-02 -3.35E-01 1.83E-01 7.20E-02 3.88E-01
188 singlet -84.777800 4.02 32433 308.329 2.29E-02 -4.69E-01 3.40E-02 -1.07E-01 4.82E-01
189 singlet -84.777756 4.02 32443 308.238 4.51E-03 -2.10E-01 3.58E-02 5.93E-03 2.14E-01
190 singlet -84.777390 4.03 32523 307.476 8.94E-04 8.67E-02 -3.90E-02 -3.10E-03 9.51E-02
191 singlet -84.777113 4.04 32584 306.903 3.75E-02 5.80E-01 -1.91E-01 -7.65E-02 6.15E-01
192 singlet -84.776731 4.05 32668 306.115 1.69E-02 -2.87E-01 4.91E-02 2.93E-01 4.13E-01
193 singlet -84.776645 4.05 32687 305.937 3.74E-02 -5.46E-01 2.21E-01 -1.71E-01 6.14E-01
194 singlet -84.776248 4.06 32774 305.125 2.63E-01 -1.48 4.67E-01 4.73E-01 1.62
195 singlet -84.775940 4.07 32841 304.496 3.91E-03 1.84E-01 3.25E-02 -6.26E-02 1.97E-01
196 singlet -84.775741 4.08 32885 304.092 5.07E-02 -6.06E-01 1.40E-02 3.74E-01 7.13E-01
197 singlet -84.775398 4.09 32960 303.397 3.18E-03 9.34E-02 1.22E-02 -1.51E-01 1.78E-01
198 singlet -84.775253 4.09 32992 303.104 5.44E-03 -8.37E-02 -1.18E-03 2.17E-01 2.33E-01
199 singlet -84.774602 4.11 33135 301.799 1.98E-03 -9.93E-02 -1.09E-02 -9.88E-02 1.40E-01
200 singlet -84.774086 4.12 33248 300.771 2.36E-03 -7.83E-02 5.91E-02 -1.17E-01 1.52E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 0.33Osc. strength : 3.51E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a 6.2479 105a 6.9600 99.31

2 singlet∆E (eV): 0.60Osc. strength : 3.17E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.9502 105a 6.9600 1.36
103a 6.0153 105a 6.9600 96.4
103a 6.0153 106a 7.3732 1.26

3 singlet∆E (eV): 0.63Osc. strength : 1.36E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.9502 105a 6.9600 83.53
103a 6.0153 105a 6.9600 1.92
104a 6.2479 106a 7.3732 13.2

4 singlet∆E (eV): 0.65Osc. strength : 9.28E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 5.9672 105a 6.9600 97.6
102a 5.9672 106a 7.3732 1.25

5 singlet∆E (eV): 0.74Osc. strength : 2.53E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.9502 105a 6.9600 14.15
104a 6.2479 106a 7.3732 85.14

6 singlet∆E (eV): 1.01Osc. strength : 1.03E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.9502 106a 7.3732 1.93
103a 6.0153 105a 6.9600 1.34
103a 6.0153 106a 7.3732 94.94

7 singlet∆E (eV): 1.03Osc. strength : 8.21E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 5.4067 105a 6.9600 1.88
101a 5.9502 106a 7.3732 87.05
103a 6.0153 106a 7.3732 2.35
104a 6.2479 107a 7.8123 7.48

8 singlet∆E (eV): 1.06Osc. strength : 4.69E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 5.9672 105a 6.9600 1.32
102a 5.9672 106a 7.3732 97.08

9 singlet∆E (eV): 1.16Osc. strength : 5.51E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 5.4067 105a 6.9600 10.2
101a 5.9502 106a 7.3732 5.21
104a 6.2479 107a 7.8123 83.48

10 singlet∆E (eV): 1.18Osc. strength : 1.16E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 5.4067 105a 6.9600 86.17
101a 5.9502 106a 7.3732 4.74
104a 6.2479 107a 7.8123 7.59

11 singlet∆E (eV): 1.28Osc. strength : 1.17E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 5.2751 105a 6.9600 97.63
100a 5.4067 106a 7.3732 1.03

12 singlet∆E (eV): 1.44Osc. strength : 4.46E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.9502 107a 7.8123 1.15
103a 6.0153 106a 7.3732 1.01
103a 6.0153 107a 7.8123 97.02

13 singlet∆E (eV): 1.47Osc. strength : 8.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 5.4067 106a 7.3732 3.01
101a 5.9502 107a 7.8123 91.13
102a 5.9672 107a 7.8123 3.24
103a 6.0153 107a 7.8123 1.31

14 singlet∆E (eV): 1.49Osc. strength : 2.40E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.9502 107a 7.8123 3.27
102a 5.9672 107a 7.8123 95.05

15 singlet∆E (eV): 1.58Osc. strength : 9.27E-06

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 5.2751 105a 6.9600 1
99a 5.2751 106a 7.3732 1.12
100a 5.4067 106a 7.3732 92.85
101a 5.9502 107a 7.8123 3.16

16 singlet∆E (eV): 1.63Osc. strength : 7.24E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 4.9493 105a 6.9600 95.52
99a 5.2751 106a 7.3732 2

17 singlet∆E (eV): 1.68Osc. strength : 8.45E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.7960 105a 6.9600 5.05
98a 4.9493 105a 6.9600 2.35
99a 5.2751 106a 7.3732 89.67
100a 5.4067 106a 7.3732 1.21

18 singlet∆E (eV): 1.74Osc. strength : 1.34E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.7960 105a 6.9600 68.86
97a 4.8267 105a 6.9600 24.54
98a 4.9493 106a 7.3732 1.1
99a 5.2751 106a 7.3732 3.5

19 singlet∆E (eV): 1.76Osc. strength : 4.60E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.7960 105a 6.9600 23.7
97a 4.8267 105a 6.9600 72.43
99a 5.2751 106a 7.3732 1.89

20 singlet∆E (eV): 1.76Osc. strength : 6.39E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.9502 108a 8.5576 3.45
104a 6.2479 108a 8.5576 94.14

21 singlet∆E (eV): 1.89Osc. strength : 3.09E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 105a 6.9600 1.01
95a 4.6826 105a 6.9600 88.95
104a 6.2479 109a 8.6981 6.92

22 singlet∆E (eV): 1.89Osc. strength : 2.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.6826 105a 6.9600 7.09
101a 5.9502 108a 8.5576 2.21
101a 5.9502 110a 8.8135 1.03
104a 6.2479 109a 8.6981 85.32

23 singlet∆E (eV): 1.94Osc. strength : 1.10E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.6277 105a 6.9600 97.01
95a 4.6826 105a 6.9600 1.05

24 singlet∆E (eV): 1.98Osc. strength : 3.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.9502 108a 8.5576 1.14
101a 5.9502 109a 8.6981 2.78
101a 5.9502 110a 8.8135 1.9
101a 5.9502 113a 9.0951 1.53
102a 5.9672 108a 8.5576 1.7
104a 6.2479 110a 8.8135 81.3
104a 6.2479 111a 9.0163 1.23
104a 6.2479 113a 9.0951 1.92

25 singlet∆E (eV): 1.99Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 5.4067 107a 7.8123 1.17
102a 5.9672 108a 8.5576 75.13
102a 5.9672 109a 8.6981 5.37
102a 5.9672 111a 9.0163 4.7
102a 5.9672 112a 9.0375 2.46
102a 5.9672 113a 9.0951 3.38
102a 5.9672 115a 9.2232 3.17
104a 6.2479 110a 8.8135 1.87

26 singlet∆E (eV): 2.00Osc. strength : 3.77E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 4.9493 106a 7.3732 1.05
99a 5.2751 107a 7.8123 1.55
100a 5.4067 107a 7.8123 92.15

27 singlet∆E (eV): 2.02Osc. strength : 2.46E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 105a 6.9600 55.33
97a 4.8267 105a 6.9600 1.06
98a 4.9493 106a 7.3732 40.45

28 singlet∆E (eV): 2.03Osc. strength : 8.76E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 105a 6.9600 39.2
95a 4.6826 105a 6.9600 1.18
97a 4.8267 106a 7.3732 1.72
98a 4.9493 106a 7.3732 52.88
100a 5.4067 107a 7.8123 1.38

29 singlet∆E (eV): 2.05Osc. strength : 2.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a 6.0153 108a 8.5576 1.85
103a 6.0153 109a 8.6981 23.03
103a 6.0153 110a 8.8135 28.52
103a 6.0153 111a 9.0163 5.84
103a 6.0153 113a 9.0951 20.12
103a 6.0153 114a 9.1972 7.34
103a 6.0153 115a 9.2232 6.04
103a 6.0153 116a 9.3512 2.44
104a 6.2479 110a 8.8135 1.01

30 singlet∆E (eV): 2.08Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.9502 108a 8.5576 56.73
101a 5.9502 111a 9.0163 2.39
101a 5.9502 112a 9.0375 1.22
101a 5.9502 113a 9.0951 2
101a 5.9502 115a 9.2232 1.06
103a 6.0153 108a 8.5576 4.17
104a 6.2479 108a 8.5576 3.75
104a 6.2479 109a 8.6981 2.28
104a 6.2479 110a 8.8135 1.98
104a 6.2479 111a 9.0163 13.15

31 singlet∆E (eV): 2.10Osc. strength : 3.08E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.7960 106a 7.3732 7.07
98a 4.9493 106a 7.3732 1.36
99a 5.2751 107a 7.8123 86.85
100a 5.4067 107a 7.8123 1.6

32 singlet∆E (eV): 2.12Osc. strength : 4.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 5.4067 112a 9.0375 1.44
104a 6.2479 111a 9.0163 21.6
104a 6.2479 112a 9.0375 70.85

33 singlet∆E (eV): 2.13Osc. strength : 1.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.9502 108a 8.5576 4.83
103a 6.0153 108a 8.5576 79.83
103a 6.0153 109a 8.6981 1.76
103a 6.0153 111a 9.0163 1.83
103a 6.0153 113a 9.0951 1.88
104a 6.2479 113a 9.0951 3.41

34 singlet∆E (eV): 2.14Osc. strength : 2.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.7960 106a 7.3732 1.23
101a 5.9502 108a 8.5576 6.91
101a 5.9502 110a 8.8135 1.47
101a 5.9502 113a 9.0951 9.42
101a 5.9502 114a 9.1972 4.04
103a 6.0153 108a 8.5576 7.52
104a 6.2479 110a 8.8135 4.76
104a 6.2479 111a 9.0163 21.58
104a 6.2479 112a 9.0375 11.36
104a 6.2479 113a 9.0951 14.24

35 singlet∆E (eV): 2.15Osc. strength : 3.47E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.7960 106a 7.3732 55.69
97a 4.8267 106a 7.3732 35.85
99a 5.2751 107a 7.8123 4.31

36 singlet∆E (eV): 2.16Osc. strength : 1.18E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 105a 6.9600 1.91
96a 4.7960 106a 7.3732 32.28
97a 4.8267 106a 7.3732 59.06
99a 5.2751 107a 7.8123 3.71

37 singlet∆E (eV): 2.16Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.9502 108a 8.5576 21.11
101a 5.9502 111a 9.0163 10.99
101a 5.9502 112a 9.0375 3.87
101a 5.9502 115a 9.2232 5.94
102a 5.9672 108a 8.5576 1.44
102a 5.9672 111a 9.0163 1.91
102a 5.9672 113a 9.0951 1.06
102a 5.9672 115a 9.2232 1.27
104a 6.2479 110a 8.8135 1.29
104a 6.2479 111a 9.0163 7.24

38 singlet∆E (eV): 2.18Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 5.9672 108a 8.5576 15.34
102a 5.9672 111a 9.0163 26.72
102a 5.9672 112a 9.0375 12.88
102a 5.9672 113a 9.0951 14.22
102a 5.9672 114a 9.1972 4.03
102a 5.9672 115a 9.2232 15.87
104a 6.2479 111a 9.0163 1.79
104a 6.2479 113a 9.0951 1.78

39 singlet∆E (eV): 2.21Osc. strength : 6.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a 6.0153 108a 8.5576 4.53
103a 6.0153 109a 8.6981 56.08
103a 6.0153 111a 9.0163 5.78
103a 6.0153 113a 9.0951 17.06
103a 6.0153 114a 9.1972 6.65
103a 6.0153 115a 9.2232 2.81
103a 6.0153 116a 9.3512 1.68

40 singlet∆E (eV): 2.26Osc. strength : 5.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.9502 109a 8.6981 88.09
104a 6.2479 110a 8.8135 2.29
104a 6.2479 111a 9.0163 2.08
104a 6.2479 112a 9.0375 2.5

41 singlet∆E (eV): 2.29Osc. strength : 1.75E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.6826 106a 7.3732 96.47

42 singlet∆E (eV): 2.30Osc. strength : 2.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 5.9672 108a 8.5576 3.67
102a 5.9672 109a 8.6981 89.8
102a 5.9672 110a 8.8135 1.55
102a 5.9672 111a 9.0163 2.09

43 singlet∆E (eV): 2.34Osc. strength : 1.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a 6.0153 109a 8.6981 16.07
103a 6.0153 110a 8.8135 67.47
103a 6.0153 111a 9.0163 1.28
103a 6.0153 112a 9.0375 1.82
103a 6.0153 113a 9.0951 5.09
103a 6.0153 114a 9.1972 3.33
103a 6.0153 115a 9.2232 1.73
103a 6.0153 116a 9.3512 1.09

44 singlet∆E (eV): 2.35Osc. strength : 7.55E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.6277 106a 7.3732 97.25

45 singlet∆E (eV): 2.37Osc. strength : 3.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.9502 109a 8.6981 2.82
101a 5.9502 110a 8.8135 6.75
101a 5.9502 113a 9.0951 5.73
101a 5.9502 115a 9.2232 1.28
101a 5.9502 116a 9.3512 3.92
104a 6.2479 111a 9.0163 13.71
104a 6.2479 112a 9.0375 1.61
104a 6.2479 113a 9.0951 3.58
104a 6.2479 114a 9.1972 12.2
104a 6.2479 115a 9.2232 44.01

46 singlet∆E (eV): 2.37Osc. strength : 6.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.9502 110a 8.8135 82.62
104a 6.2479 110a 8.8135 1.14
104a 6.2479 111a 9.0163 4.62
104a 6.2479 113a 9.0951 2.08
104a 6.2479 115a 9.2232 3.27

47 singlet∆E (eV): 2.39Osc. strength : 2.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.9502 111a 9.0163 2.17
101a 5.9502 112a 9.0375 1.25
104a 6.2479 111a 9.0163 1.87
104a 6.2479 112a 9.0375 2.02
104a 6.2479 113a 9.0951 17.09
104a 6.2479 114a 9.1972 53.39
104a 6.2479 115a 9.2232 9.23
104a 6.2479 116a 9.3512 5.74
104a 6.2479 118a 9.6479 1.4

48 singlet∆E (eV): 2.43Osc. strength : 3.11E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 106a 7.3732 91.15
98a 4.9493 107a 7.8123 4.47

49 singlet∆E (eV): 2.44Osc. strength : 8.40E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 5.9672 109a 8.6981 2.12
102a 5.9672 110a 8.8135 94.13
102a 5.9672 111a 9.0163 1.01

50 singlet∆E (eV): 2.45Osc. strength : 6.21E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 106a 7.3732 4.22
98a 4.9493 107a 7.8123 90.82

51 singlet∆E (eV): 2.48Osc. strength : 1.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 5.2751 112a 9.0375 1.5
101a 5.9502 111a 9.0163 21.93
101a 5.9502 112a 9.0375 68.9
101a 5.9502 113a 9.0951 1.33
103a 6.0153 112a 9.0375 1.64

52 singlet∆E (eV): 2.51Osc. strength : 7.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.9502 111a 9.0163 3.34
101a 5.9502 115a 9.2232 14.01
104a 6.2479 113a 9.0951 6.64
104a 6.2479 114a 9.1972 1.13
104a 6.2479 115a 9.2232 1.62
104a 6.2479 116a 9.3512 65.44

53 singlet∆E (eV): 2.54Osc. strength : 3.06E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.9502 112a 9.0375 1.88
103a 6.0153 111a 9.0163 21.21
103a 6.0153 112a 9.0375 73.01

54 singlet∆E (eV): 2.56Osc. strength : 4.58E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.7960 107a 7.8123 89.71
97a 4.8267 107a 7.8123 6.06

55 singlet∆E (eV): 2.57Osc. strength : 9.78E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 5.9672 111a 9.0163 23.08
102a 5.9672 112a 9.0375 72.64
102a 5.9672 113a 9.0951 1.27

56 singlet∆E (eV): 2.58Osc. strength : 8.31E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 106a 7.3732 1.11
96a 4.7960 107a 7.8123 5.79
97a 4.8267 107a 7.8123 89.95

57 singlet∆E (eV): 2.60Osc. strength : 2.56E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.9502 111a 9.0163 1.52
102a 5.9672 111a 9.0163 3.49
102a 5.9672 113a 9.0951 1.49
102a 5.9672 115a 9.2232 5.98
102a 5.9672 116a 9.3512 1.9
103a 6.0153 111a 9.0163 33.66
103a 6.0153 112a 9.0375 7.29
103a 6.0153 115a 9.2232 16.32
103a 6.0153 116a 9.3512 18.4
104a 6.2479 113a 9.0951 1.31

58 singlet∆E (eV): 2.61Osc. strength : 1.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 5.4067 108a 8.5576 53.6
101a 5.9502 111a 9.0163 14.62
101a 5.9502 112a 9.0375 5.76
102a 5.9672 111a 9.0163 2.61
102a 5.9672 115a 9.2232 3.66
104a 6.2479 111a 9.0163 1.59
104a 6.2479 113a 9.0951 3.96
104a 6.2479 114a 9.1972 3.77
104a 6.2479 115a 9.2232 1.97

59 singlet∆E (eV): 2.61Osc. strength : 2.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 5.4067 108a 8.5576 3
101a 5.9502 111a 9.0163 1.89
102a 5.9672 111a 9.0163 21.98
102a 5.9672 112a 9.0375 4.02
102a 5.9672 113a 9.0951 6.1
102a 5.9672 114a 9.1972 2.05
102a 5.9672 115a 9.2232 31.75
102a 5.9672 116a 9.3512 5.57
103a 6.0153 111a 9.0163 6.32
103a 6.0153 112a 9.0375 1.32

60 singlet∆E (eV): 2.62Osc. strength : 8.51E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 5.2751 108a 8.5576 1.18
100a 5.4067 108a 8.5576 37.54
101a 5.9502 111a 9.0163 27.89
101a 5.9502 112a 9.0375 8.22
104a 6.2479 111a 9.0163 1.78
104a 6.2479 112a 9.0375 1.12
104a 6.2479 113a 9.0951 5.73
104a 6.2479 114a 9.1972 4.79
104a 6.2479 115a 9.2232 1.72
104a 6.2479 116a 9.3512 1.02

61 singlet∆E (eV): 2.68Osc. strength : 6.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.6826 107a 7.8123 1.09
99a 5.2751 108a 8.5576 2.91
100a 5.4067 111a 9.0163 1.43
101a 5.9502 111a 9.0163 2.85
101a 5.9502 113a 9.0951 55.5
103a 6.0153 113a 9.0951 1.65
104a 6.2479 111a 9.0163 3.1
104a 6.2479 112a 9.0375 1.12
104a 6.2479 113a 9.0951 1.64
104a 6.2479 115a 9.2232 17.46

62 singlet∆E (eV): 2.71Osc. strength : 1.34E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 107a 7.8123 1.06
95a 4.6826 107a 7.8123 89.03
99a 5.2751 108a 8.5576 2.43
101a 5.9502 114a 9.1972 2.11

63 singlet∆E (eV): 2.72Osc. strength : 1.05E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.6826 107a 7.8123 2.23
99a 5.2751 108a 8.5576 59.64
100a 5.4067 109a 8.6981 1.52
101a 5.9502 113a 9.0951 2.21
101a 5.9502 114a 9.1972 1.24
103a 6.0153 113a 9.0951 13.68
103a 6.0153 114a 9.1972 10.14
103a 6.0153 116a 9.3512 1.22

64 singlet∆E (eV): 2.72Osc. strength : 5.42E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 5.2751 108a 8.5576 23.79
101a 5.9502 113a 9.0951 3.57
103a 6.0153 111a 9.0163 2.03
103a 6.0153 112a 9.0375 2.39
103a 6.0153 113a 9.0951 31.94
103a 6.0153 114a 9.1972 26.97
103a 6.0153 115a 9.2232 1.49
103a 6.0153 116a 9.3512 3.22

65 singlet∆E (eV): 2.75Osc. strength : 9.53E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.6826 107a 7.8123 1.4
99a 5.2751 108a 8.5576 5.28
100a 5.4067 109a 8.6981 3.04
101a 5.9502 113a 9.0951 5.36
101a 5.9502 114a 9.1972 65.37
101a 5.9502 115a 9.2232 1.23
101a 5.9502 116a 9.3512 1.77
104a 6.2479 117a 9.5442 2.79
104a 6.2479 118a 9.6479 2.11

66 singlet∆E (eV): 2.76Osc. strength : 1.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 5.4067 109a 8.6981 68.85
101a 5.9502 113a 9.0951 1.16
101a 5.9502 115a 9.2232 9.87
104a 6.2479 116a 9.3512 6.03
104a 6.2479 117a 9.5442 5.45

67 singlet∆E (eV): 2.76Osc. strength : 1.57E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.6277 107a 7.8123 93.04
95a 4.6826 107a 7.8123 1.24
104a 6.2479 117a 9.5442 1.21

68 singlet∆E (eV): 2.77Osc. strength : 3.60E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.6277 107a 7.8123 1.98
99a 5.2751 108a 8.5576 1.29
100a 5.4067 109a 8.6981 13.78
100a 5.4067 110a 8.8135 1.37
100a 5.4067 113a 9.0951 1.13
101a 5.9502 113a 9.0951 1.39
101a 5.9502 114a 9.1972 11.51
101a 5.9502 115a 9.2232 16.5
104a 6.2479 113a 9.0951 1.21
104a 6.2479 114a 9.1972 4.98

69 singlet∆E (eV): 2.78Osc. strength : 6.73E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 5.9672 113a 9.0951 43.28
102a 5.9672 114a 9.1972 35.65
102a 5.9672 115a 9.2232 14.09

70 singlet∆E (eV): 2.79Osc. strength : 1.92E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.9502 114a 9.1972 1.64
103a 6.0153 111a 9.0163 17.41
103a 6.0153 112a 9.0375 7.79
103a 6.0153 113a 9.0951 3.02
103a 6.0153 114a 9.1972 41.59
103a 6.0153 115a 9.2232 7.19
103a 6.0153 116a 9.3512 16.33

71 singlet∆E (eV): 2.82Osc. strength : 1.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 5.4067 109a 8.6981 5.72
100a 5.4067 110a 8.8135 19.98
101a 5.9502 115a 9.2232 4.76
104a 6.2479 116a 9.3512 2.11
104a 6.2479 118a 9.6479 58.53

72 singlet∆E (eV): 2.84Osc. strength : 1.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 107a 7.8123 4.85
99a 5.2751 109a 8.6981 5.68
100a 5.4067 109a 8.6981 1.29
100a 5.4067 110a 8.8135 1.57
101a 5.9502 115a 9.2232 24.61
101a 5.9502 116a 9.3512 2.88
104a 6.2479 113a 9.0951 1.07
104a 6.2479 115a 9.2232 2.36
104a 6.2479 116a 9.3512 2.65
104a 6.2479 117a 9.5442 46.93

73 singlet∆E (eV): 2.85Osc. strength : 1.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 107a 7.8123 13.1
99a 5.2751 109a 8.6981 2.55
102a 5.9672 111a 9.0163 8.14
102a 5.9672 112a 9.0375 1.96
102a 5.9672 113a 9.0951 19.49
102a 5.9672 114a 9.1972 40.63
102a 5.9672 115a 9.2232 4.31
102a 5.9672 116a 9.3512 5.99

74 singlet∆E (eV): 2.85Osc. strength : 1.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 107a 7.8123 43.63
99a 5.2751 109a 8.6981 48.75

75 singlet∆E (eV): 2.85Osc. strength : 6.97E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 107a 7.8123 34.34
99a 5.2751 109a 8.6981 36.5
101a 5.9502 115a 9.2232 2.94
102a 5.9672 111a 9.0163 1.49
102a 5.9672 113a 9.0951 4.03
102a 5.9672 114a 9.1972 7.4
102a 5.9672 116a 9.3512 1.11
104a 6.2479 117a 9.5442 5.77

76 singlet∆E (eV): 2.89Osc. strength : 1.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 5.4067 110a 8.8135 71.05
101a 5.9502 113a 9.0951 1.02
104a 6.2479 118a 9.6479 21.11

77 singlet∆E (eV): 2.92Osc. strength : 1.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 5.4067 115a 9.2232 1.61
101a 5.9502 115a 9.2232 2.53
101a 5.9502 116a 9.3512 58.22
103a 6.0153 115a 9.2232 8.81
103a 6.0153 116a 9.3512 12.88
104a 6.2479 115a 9.2232 3.16
104a 6.2479 116a 9.3512 3.43
104a 6.2479 117a 9.5442 1.61

78 singlet∆E (eV): 2.93Osc. strength : 4.97E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.9502 116a 9.3512 20
103a 6.0153 115a 9.2232 43.74
103a 6.0153 116a 9.3512 29.8

79 singlet∆E (eV): 2.96Osc. strength : 9.14E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.7960 109a 8.6981 1.42
99a 5.2751 110a 8.8135 87.4
100a 5.4067 111a 9.0163 1.67

80 singlet∆E (eV): 2.96Osc. strength : 9.59E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.6134 105a 6.9600 98.33

81 singlet∆E (eV): 3.00Osc. strength : 5.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a 6.2479 117a 9.5442 1.11
104a 6.2479 119a 9.7768 89.75
104a 6.2479 120a 9.9561 1.09

82 singlet∆E (eV): 3.02Osc. strength : 4.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 4.8267 108a 8.5576 1.06
98a 4.9493 108a 8.5576 5.89
99a 5.2751 110a 8.8135 1.73
99a 5.2751 111a 9.0163 1.94
99a 5.2751 112a 9.0375 6.9
100a 5.4067 111a 9.0163 13.43
100a 5.4067 112a 9.0375 60.26
100a 5.4067 113a 9.0951 1.47
104a 6.2479 112a 9.0375 1.52

83 singlet∆E (eV): 3.03Osc. strength : 3.80E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 5.9672 114a 9.1972 4.2
102a 5.9672 115a 9.2232 11.74
102a 5.9672 116a 9.3512 80.35
102a 5.9672 117a 9.5442 1.14

84 singlet∆E (eV): 3.04Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.6826 108a 8.5576 10.54
97a 4.8267 108a 8.5576 7.96
98a 4.9493 108a 8.5576 64.04
100a 5.4067 111a 9.0163 1.22
100a 5.4067 112a 9.0375 6.31
104a 6.2479 119a 9.7768 1.74

85 singlet∆E (eV): 3.08Osc. strength : 1.85E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.4977 105a 6.9600 73.98
99a 5.2751 111a 9.0163 2.74
99a 5.2751 112a 9.0375 15.14
100a 5.4067 111a 9.0163 3.48

86 singlet∆E (eV): 3.08Osc. strength : 1.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.4977 105a 6.9600 23.32
99a 5.2751 111a 9.0163 8.98
99a 5.2751 112a 9.0375 49.52
100a 5.4067 111a 9.0163 9.47
100a 5.4067 112a 9.0375 2.12

87 singlet∆E (eV): 3.09Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 5.2751 111a 9.0163 6.9
99a 5.2751 112a 9.0375 2.65
99a 5.2751 113a 9.0951 6.03
99a 5.2751 114a 9.1972 2.59
100a 5.4067 111a 9.0163 48.87
100a 5.4067 112a 9.0375 13.71
100a 5.4067 113a 9.0951 3.01
101a 5.9502 113a 9.0951 2.24
101a 5.9502 114a 9.1972 1.25
101a 5.9502 117a 9.5442 1.39

88 singlet∆E (eV): 3.11Osc. strength : 1.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 5.2751 111a 9.0163 1.26
101a 5.9502 117a 9.5442 8.1
103a 6.0153 115a 9.2232 1.25
103a 6.0153 117a 9.5442 76.86
103a 6.0153 118a 9.6479 1.27
103a 6.0153 119a 9.7768 2.05

89 singlet∆E (eV): 3.12Osc. strength : 2.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 4.8267 108a 8.5576 1.02
98a 4.9493 109a 8.6981 1.09
99a 5.2751 111a 9.0163 11.66
99a 5.2751 112a 9.0375 4.05
100a 5.4067 112a 9.0375 1.99
100a 5.4067 113a 9.0951 11.12
100a 5.4067 114a 9.1972 2.4
101a 5.9502 115a 9.2232 1.88
101a 5.9502 117a 9.5442 34.74
101a 5.9502 118a 9.6479 2.61

90 singlet∆E (eV): 3.14Osc. strength : 4.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.6826 108a 8.5576 1.89
99a 5.2751 111a 9.0163 18.6
99a 5.2751 112a 9.0375 3.49
99a 5.2751 113a 9.0951 1.06
100a 5.4067 113a 9.0951 25.28
100a 5.4067 114a 9.1972 4.69
100a 5.4067 115a 9.2232 1.13
101a 5.9502 115a 9.2232 1.12
101a 5.9502 117a 9.5442 31.66
102a 5.9672 117a 9.5442 2.1

91 singlet∆E (eV): 3.14Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.6826 108a 8.5576 1.65
96a 4.7960 108a 8.5576 2.82
96a 4.7960 109a 8.6981 7.86
96a 4.7960 110a 8.8135 2.67
97a 4.8267 108a 8.5576 11.09
98a 4.9493 108a 8.5576 5.38
98a 4.9493 109a 8.6981 49.08
98a 4.9493 110a 8.8135 4.78
99a 5.2751 110a 8.8135 1.14
101a 5.9502 117a 9.5442 1.3

92 singlet∆E (eV): 3.16Osc. strength : 5.33E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.6826 108a 8.5576 1.57
96a 4.7960 109a 8.6981 1.12
97a 4.8267 108a 8.5576 3.74
98a 4.9493 109a 8.6981 1.01
101a 5.9502 117a 9.5442 2.82
102a 5.9672 115a 9.2232 2.24
102a 5.9672 117a 9.5442 67.86
102a 5.9672 119a 9.7768 2.61
103a 6.0153 118a 9.6479 1.11
104a 6.2479 120a 9.9561 10.13

93 singlet∆E (eV): 3.16Osc. strength : 5.69E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.6277 108a 8.5576 2.31
97a 4.8267 108a 8.5576 15.79
98a 4.9493 108a 8.5576 2.87
98a 4.9493 110a 8.8135 1.04
101a 5.9502 118a 9.6479 1.26
102a 5.9672 117a 9.5442 12.5
103a 6.0153 118a 9.6479 29.92
104a 6.2479 120a 9.9561 25.7

94 singlet∆E (eV): 3.17Osc. strength : 1.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.6826 108a 8.5576 2.6
98a 4.9493 110a 8.8135 1.37
100a 5.4067 112a 9.0375 1.04
100a 5.4067 113a 9.0951 3.07
101a 5.9502 117a 9.5442 2.74
101a 5.9502 118a 9.6479 23.64
102a 5.9672 117a 9.5442 2.56
103a 6.0153 118a 9.6479 22.57
104a 6.2479 120a 9.9561 27.96

95 singlet∆E (eV): 3.18Osc. strength : 3.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.6826 108a 8.5576 6.62
96a 4.7960 109a 8.6981 3.16
97a 4.8267 108a 8.5576 8.73
98a 4.9493 109a 8.6981 1.89
101a 5.9502 117a 9.5442 1.06
101a 5.9502 118a 9.6479 38.16
103a 6.0153 118a 9.6479 9.86
104a 6.2479 120a 9.9561 18.95

96 singlet∆E (eV): 3.18Osc. strength : 1.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 108a 8.5576 1.61
95a 4.6826 108a 8.5576 13.61
96a 4.7960 108a 8.5576 7.22
97a 4.8267 108a 8.5576 29.66
98a 4.9493 109a 8.6981 1.61
100a 5.4067 113a 9.0951 1.68
101a 5.9502 117a 9.5442 4.27
101a 5.9502 118a 9.6479 13.48
102a 5.9672 117a 9.5442 1.74
103a 6.0153 118a 9.6479 15.2

97 singlet∆E (eV): 3.19Osc. strength : 1.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.6277 108a 8.5576 12.32
94a 4.6277 109a 8.6981 1.23
95a 4.6826 108a 8.5576 17.01
95a 4.6826 109a 8.6981 1.7
96a 4.7960 108a 8.5576 17.8
96a 4.7960 109a 8.6981 5.23
97a 4.8267 108a 8.5576 7.36
98a 4.9493 108a 8.5576 9.09
98a 4.9493 109a 8.6981 1.3
98a 4.9493 110a 8.8135 1.55

98 singlet∆E (eV): 3.23Osc. strength : 6.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.6277 108a 8.5576 1.62
96a 4.7960 108a 8.5576 1.7
96a 4.7960 109a 8.6981 6.9
98a 4.9493 109a 8.6981 5.54
99a 5.2751 111a 9.0163 2.02
99a 5.2751 112a 9.0375 1.11
100a 5.4067 113a 9.0951 7.83
100a 5.4067 114a 9.1972 5.19
100a 5.4067 116a 9.3512 1.02
102a 5.9672 118a 9.6479 57.24

99 singlet∆E (eV): 3.23Osc. strength : 4.48E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.7960 108a 8.5576 1.13
96a 4.7960 109a 8.6981 1.06
99a 5.2751 111a 9.0163 12
99a 5.2751 112a 9.0375 1.61
99a 5.2751 115a 9.2232 2.26
100a 5.4067 112a 9.0375 1.45
100a 5.4067 113a 9.0951 23.29
100a 5.4067 114a 9.1972 17.62
100a 5.4067 116a 9.3512 3.88
102a 5.9672 118a 9.6479 27.21

100 singlet∆E (eV): 3.23Osc. strength : 6.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.6277 108a 8.5576 4.23
95a 4.6826 108a 8.5576 4.92
96a 4.7960 108a 8.5576 10.8
96a 4.7960 109a 8.6981 27.29
96a 4.7960 110a 8.8135 1.34
97a 4.8267 109a 8.6981 3.33
97a 4.8267 110a 8.8135 1.16
98a 4.9493 109a 8.6981 15.41
98a 4.9493 110a 8.8135 2.95
99a 5.2751 111a 9.0163 2.14

101 singlet∆E (eV): 3.26Osc. strength : 2.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.6277 108a 8.5576 7.77
95a 4.6826 108a 8.5576 6.29
96a 4.7960 108a 8.5576 12.95
96a 4.7960 109a 8.6981 4.42
96a 4.7960 110a 8.8135 5.42
97a 4.8267 109a 8.6981 2.64
98a 4.9493 108a 8.5576 2.75
98a 4.9493 109a 8.6981 4.08
98a 4.9493 110a 8.8135 27.34
103a 6.0153 119a 9.7768 16.49

102 singlet∆E (eV): 3.27Osc. strength : 1.92E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 4.9493 110a 8.8135 1.47
99a 5.2751 112a 9.0375 2.06
99a 5.2751 113a 9.0951 24.96
99a 5.2751 115a 9.2232 1.14
99a 5.2751 116a 9.3512 3.32
100a 5.4067 111a 9.0163 3.25
100a 5.4067 114a 9.1972 3.78
100a 5.4067 115a 9.2232 34.35
100a 5.4067 116a 9.3512 1.08
101a 5.9502 116a 9.3512 2.5

103 singlet∆E (eV): 3.27Osc. strength : 7.38E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.6277 108a 8.5576 1.78
96a 4.7960 108a 8.5576 3.88
96a 4.7960 109a 8.6981 1.2
96a 4.7960 110a 8.8135 1.65
97a 4.8267 108a 8.5576 1.12
98a 4.9493 109a 8.6981 1.46
98a 4.9493 110a 8.8135 5.71
99a 5.2751 113a 9.0951 3.75
100a 5.4067 115a 9.2232 4.24
103a 6.0153 117a 9.5442 2.11

104 singlet∆E (eV): 3.30Osc. strength : 6.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.7960 108a 8.5576 3.2
96a 4.7960 109a 8.6981 1.64
96a 4.7960 110a 8.8135 2.37
97a 4.8267 109a 8.6981 10.59
98a 4.9493 109a 8.6981 1.62
98a 4.9493 110a 8.8135 6.86
99a 5.2751 111a 9.0163 9.95
99a 5.2751 112a 9.0375 2.11
99a 5.2751 115a 9.2232 3.29
100a 5.4067 111a 9.0163 1.33

105 singlet∆E (eV): 3.30Osc. strength : 8.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.6277 108a 8.5576 6.25
95a 4.6826 108a 8.5576 12.37
96a 4.7960 108a 8.5576 10.1
96a 4.7960 109a 8.6981 1.72
96a 4.7960 110a 8.8135 1.91
97a 4.8267 108a 8.5576 1.2
97a 4.8267 109a 8.6981 11.97
97a 4.8267 110a 8.8135 1.15
98a 4.9493 108a 8.5576 1.31
98a 4.9493 109a 8.6981 4.31

106 singlet∆E (eV): 3.32Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.6277 108a 8.5576 30.95
95a 4.6826 108a 8.5576 2.06
96a 4.7960 108a 8.5576 6.23
96a 4.7960 110a 8.8135 11.6
97a 4.8267 108a 8.5576 1.75
97a 4.8267 109a 8.6981 6.54
98a 4.9493 109a 8.6981 1.02
99a 5.2751 113a 9.0951 3.69
100a 5.4067 114a 9.1972 2.42
101a 5.9502 119a 9.7768 17.02

107 singlet∆E (eV): 3.33Osc. strength : 6.35E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.6277 108a 8.5576 12.98
95a 4.6826 108a 8.5576 4.23
96a 4.7960 108a 8.5576 1.75
96a 4.7960 110a 8.8135 2.89
97a 4.8267 109a 8.6981 1.94
98a 4.9493 110a 8.8135 1.78
99a 5.2751 111a 9.0163 3.05
99a 5.2751 113a 9.0951 7.43
99a 5.2751 114a 9.1972 7.6
99a 5.2751 115a 9.2232 2.59

108 singlet∆E (eV): 3.34Osc. strength : 1.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.6277 108a 8.5576 2.57
96a 4.7960 110a 8.8135 1
101a 5.9502 119a 9.7768 1.89
102a 5.9672 117a 9.5442 3.39
102a 5.9672 119a 9.7768 82.2

109 singlet∆E (eV): 3.35Osc. strength : 5.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.6277 108a 8.5576 3.67
96a 4.7960 108a 8.5576 5.66
96a 4.7960 109a 8.6981 10.09
97a 4.8267 108a 8.5576 1.79
97a 4.8267 109a 8.6981 41.12
97a 4.8267 110a 8.8135 1.09
98a 4.9493 110a 8.8135 18.2
101a 5.9502 119a 9.7768 1.82
102a 5.9672 119a 9.7768 1.63
104a 6.2479 121a 10.1432 2.99

110 singlet∆E (eV): 3.35Osc. strength : 9.23E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.6826 108a 8.5576 1.08
97a 4.8267 109a 8.6981 1.94
99a 5.2751 112a 9.0375 1.58
99a 5.2751 113a 9.0951 22.71
99a 5.2751 114a 9.1972 18.22
99a 5.2751 115a 9.2232 1.4
100a 5.4067 115a 9.2232 23.77
100a 5.4067 116a 9.3512 1.39
101a 5.9502 119a 9.7768 6.24
101a 5.9502 120a 9.9561 1.22

111 singlet∆E (eV): 3.36Osc. strength : 5.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 4.8267 109a 8.6981 3.72
99a 5.2751 111a 9.0163 1.37
99a 5.2751 114a 9.1972 5.63
99a 5.2751 115a 9.2232 8.35
100a 5.4067 113a 9.0951 1.31
100a 5.4067 115a 9.2232 5.02
100a 5.4067 116a 9.3512 11.26
102a 5.9672 119a 9.7768 1.17
104a 6.2479 121a 10.1432 43.28
104a 6.2479 122a 10.2328 9.59

112 singlet∆E (eV): 3.37Osc. strength : 7.97E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 2.9061 105a 6.9600 2.97
92a 3.6134 106a 7.3732 94.31

113 singlet∆E (eV): 3.39Osc. strength : 5.55E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 5.2751 111a 9.0163 4.65
99a 5.2751 112a 9.0375 1.99
99a 5.2751 113a 9.0951 1.48
99a 5.2751 114a 9.1972 3.07
99a 5.2751 115a 9.2232 17.12
100a 5.4067 113a 9.0951 4.42
100a 5.4067 116a 9.3512 34.2
101a 5.9502 120a 9.9561 1.4
104a 6.2479 121a 10.1432 17.1
104a 6.2479 122a 10.2328 4.21

114 singlet∆E (eV): 3.40Osc. strength : 2.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.6277 108a 8.5576 1.71
96a 4.7960 108a 8.5576 2.84
96a 4.7960 109a 8.6981 3.13
96a 4.7960 110a 8.8135 11.3
97a 4.8267 109a 8.6981 3.01
98a 4.9493 110a 8.8135 1.24
99a 5.2751 113a 9.0951 12.03
99a 5.2751 114a 9.1972 34.78
99a 5.2751 116a 9.3512 6.86
100a 5.4067 111a 9.0163 3.23

115 singlet∆E (eV): 3.41Osc. strength : 1.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.6277 108a 8.5576 2.76
96a 4.7960 108a 8.5576 6.28
96a 4.7960 109a 8.6981 13.04
96a 4.7960 110a 8.8135 35.37
96a 4.7960 112a 9.0375 3.39
96a 4.7960 114a 9.1972 1.11
97a 4.8267 109a 8.6981 2.56
97a 4.8267 110a 8.8135 6
99a 5.2751 113a 9.0951 6.88
99a 5.2751 114a 9.1972 9.49

116 singlet∆E (eV): 3.43Osc. strength : 2.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 112a 9.0375 1.99
95a 4.6826 109a 8.6981 5.27
97a 4.8267 110a 8.8135 2.64
97a 4.8267 112a 9.0375 1.9
98a 4.9493 111a 9.0163 18.52
98a 4.9493 112a 9.0375 53.81
101a 5.9502 120a 9.9561 3.42
102a 5.9672 120a 9.9561 2

117 singlet∆E (eV): 3.43Osc. strength : 8.69E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 2.1440 105a 6.9600 1.13
90a 2.9061 105a 6.9600 90.26
91a 3.4977 105a 6.9600 1.24
92a 3.6134 106a 7.3732 2.65
97a 4.8267 110a 8.8135 1.42

118 singlet∆E (eV): 3.44Osc. strength : 4.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 2.9061 105a 6.9600 1.06
93a 4.5136 108a 8.5576 1.02
93a 4.5136 109a 8.6981 1.92
93a 4.5136 110a 8.8135 2.17
94a 4.6277 109a 8.6981 2.15
95a 4.6826 109a 8.6981 3.35
96a 4.7960 110a 8.8135 5.71
97a 4.8267 110a 8.8135 50.77
98a 4.9493 110a 8.8135 1.39
98a 4.9493 112a 9.0375 9.75

119 singlet∆E (eV): 3.45Osc. strength : 8.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 2.9061 105a 6.9600 1.63
93a 4.5136 108a 8.5576 5.23
95a 4.6826 108a 8.5576 1.14
95a 4.6826 109a 8.6981 17.54
95a 4.6826 110a 8.8135 2.36
96a 4.7960 110a 8.8135 1.86
96a 4.7960 111a 9.0163 1.06
96a 4.7960 112a 9.0375 1.05
97a 4.8267 109a 8.6981 1.01
97a 4.8267 110a 8.8135 6.87

120 singlet∆E (eV): 3.46Osc. strength : 7.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 108a 8.5576 6.11
95a 4.6826 108a 8.5576 1.39
95a 4.6826 109a 8.6981 26.98
95a 4.6826 110a 8.8135 1.94
101a 5.9502 119a 9.7768 1.28
101a 5.9502 120a 9.9561 6.87
102a 5.9672 120a 9.9561 12.16
103a 6.0153 120a 9.9561 3.41
104a 6.2479 121a 10.1432 7.12
104a 6.2479 122a 10.2328 15.95

121 singlet∆E (eV): 3.47Osc. strength : 3.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.4977 106a 7.3732 1.53
96a 4.7960 111a 9.0163 1.93
96a 4.7960 112a 9.0375 4.36
97a 4.8267 110a 8.8135 1.07
98a 4.9493 112a 9.0375 1.65
101a 5.9502 120a 9.9561 1.51
102a 5.9672 118a 9.6479 1.23
102a 5.9672 120a 9.9561 47.9
102a 5.9672 122a 10.2328 1.79
102a 5.9672 127a 10.6502 2.01

122 singlet∆E (eV): 3.48Osc. strength : 1.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.4977 106a 7.3732 1.88
93a 4.5136 108a 8.5576 3.31
95a 4.6826 109a 8.6981 10.07
97a 4.8267 110a 8.8135 1.45
101a 5.9502 120a 9.9561 15.79
102a 5.9672 120a 9.9561 4.17
103a 6.0153 120a 9.9561 1.76
104a 6.2479 121a 10.1432 4.66
104a 6.2479 122a 10.2328 34.15
104a 6.2479 123a 10.3496 1.89

123 singlet∆E (eV): 3.48Osc. strength : 8.58E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.4977 106a 7.3732 77.87
102a 5.9672 120a 9.9561 6.22
103a 6.0153 120a 9.9561 8.63

124 singlet∆E (eV): 3.48Osc. strength : 1.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.4977 106a 7.3732 15.58
94a 4.6277 109a 8.6981 1.3
101a 5.9502 120a 9.9561 3.49
102a 5.9672 120a 9.9561 5.55
103a 6.0153 119a 9.7768 3.14
103a 6.0153 120a 9.9561 54.41
103a 6.0153 121a 10.1432 2.52
103a 6.0153 123a 10.3496 1.22
103a 6.0153 125a 10.5080 1.88

125 singlet∆E (eV): 3.49Osc. strength : 9.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 108a 8.5576 1.01
93a 4.5136 112a 9.0375 1.81
94a 4.6277 112a 9.0375 1.37
96a 4.7960 110a 8.8135 1.27
96a 4.7960 111a 9.0163 16.81
96a 4.7960 112a 9.0375 54.76
99a 5.2751 115a 9.2232 1.47
100a 5.4067 116a 9.3512 1.4
101a 5.9502 120a 9.9561 2.88
102a 5.9672 120a 9.9561 3.67

126 singlet∆E (eV): 3.50Osc. strength : 8.92E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.6277 109a 8.6981 5.26
95a 4.6826 109a 8.6981 2.6
96a 4.7960 112a 9.0375 2.73
98a 4.9493 111a 9.0163 3.92
98a 4.9493 112a 9.0375 1.37
99a 5.2751 115a 9.2232 36.76
99a 5.2751 116a 9.3512 2.54
100a 5.4067 114a 9.1972 1.3
100a 5.4067 115a 9.2232 7.59
100a 5.4067 116a 9.3512 19.03

127 singlet∆E (eV): 3.51Osc. strength : 4.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 108a 8.5576 42.17
93a 4.5136 109a 8.6981 1.96
95a 4.6826 109a 8.6981 7.43
96a 4.7960 111a 9.0163 1.57
97a 4.8267 109a 8.6981 1.16
97a 4.8267 110a 8.8135 4.74
97a 4.8267 111a 9.0163 1.15
97a 4.8267 112a 9.0375 1.37
97a 4.8267 113a 9.0951 1.95
97a 4.8267 114a 9.1972 1.12

128 singlet∆E (eV): 3.51Osc. strength : 4.23E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 108a 8.5576 25.16
94a 4.6277 109a 8.6981 9.87
95a 4.6826 109a 8.6981 6.85
95a 4.6826 110a 8.8135 1.02
97a 4.8267 108a 8.5576 1.16
97a 4.8267 111a 9.0163 2.88
97a 4.8267 112a 9.0375 1.3
97a 4.8267 113a 9.0951 4.64
97a 4.8267 114a 9.1972 1.35
98a 4.9493 111a 9.0163 21.06

129 singlet∆E (eV): 3.52Osc. strength : 4.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 108a 8.5576 1.88
94a 4.6277 109a 8.6981 59.24
94a 4.6277 110a 8.8135 4.51
95a 4.6826 109a 8.6981 1.1
97a 4.8267 110a 8.8135 2.28
97a 4.8267 111a 9.0163 4.05
97a 4.8267 112a 9.0375 1.35
98a 4.9493 111a 9.0163 7.05
98a 4.9493 113a 9.0951 2.44
100a 5.4067 116a 9.3512 1.48

130 singlet∆E (eV): 3.54Osc. strength : 5.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.6277 109a 8.6981 2.6
96a 4.7960 112a 9.0375 1.19
97a 4.8267 110a 8.8135 5.13
97a 4.8267 111a 9.0163 18.97
97a 4.8267 112a 9.0375 6.2
97a 4.8267 113a 9.0951 2.24
97a 4.8267 114a 9.1972 1.07
97a 4.8267 115a 9.2232 1.48
98a 4.9493 111a 9.0163 1.79
98a 4.9493 113a 9.0951 37.91

131 singlet∆E (eV): 3.55Osc. strength : 2.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 5.2751 116a 9.3512 5.44
100a 5.4067 115a 9.2232 1.21
100a 5.4067 116a 9.3512 2.72
101a 5.9502 119a 9.7768 2
101a 5.9502 120a 9.9561 4.9
101a 5.9502 121a 10.1432 1.8
101a 5.9502 122a 10.2328 1.49
104a 6.2479 123a 10.3496 57.74
104a 6.2479 124a 10.3906 5.93
104a 6.2479 125a 10.5080 1.22

132 singlet∆E (eV): 3.58Osc. strength : 8.13E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 109a 8.6981 3.56
95a 4.6826 110a 8.8135 1.59
97a 4.8267 111a 9.0163 11.67
97a 4.8267 112a 9.0375 46.82
98a 4.9493 112a 9.0375 2.1
103a 6.0153 121a 10.1432 17.05
103a 6.0153 122a 10.2328 3.65

133 singlet∆E (eV): 3.59Osc. strength : 1.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.6826 110a 8.8135 1.27
99a 5.2751 114a 9.1972 5.32
99a 5.2751 115a 9.2232 2.75
99a 5.2751 116a 9.3512 66.68
100a 5.4067 115a 9.2232 3.28
100a 5.4067 116a 9.3512 5.37
104a 6.2479 123a 10.3496 2.66

134 singlet∆E (eV): 3.59Osc. strength : 1.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 108a 8.5576 1.76
93a 4.5136 109a 8.6981 63.23
94a 4.6277 109a 8.6981 1.3
95a 4.6826 110a 8.8135 6.99
97a 4.8267 110a 8.8135 3.82
103a 6.0153 121a 10.1432 7.86
103a 6.0153 122a 10.2328 1.64

135 singlet∆E (eV): 3.60Osc. strength : 1.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 109a 8.6981 4.22
95a 4.6826 110a 8.8135 4.57
97a 4.8267 111a 9.0163 8
97a 4.8267 112a 9.0375 19.29
98a 4.9493 112a 9.0375 1.47
103a 6.0153 120a 9.9561 2.93
103a 6.0153 121a 10.1432 32.22
103a 6.0153 122a 10.2328 7.56
103a 6.0153 123a 10.3496 2.29
103a 6.0153 126a 10.6024 1.72

136 singlet∆E (eV): 3.61Osc. strength : 4.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 109a 8.6981 1.44
94a 4.6277 110a 8.8135 4.87
95a 4.6826 110a 8.8135 12.12
97a 4.8267 112a 9.0375 1.38
101a 5.9502 121a 10.1432 2.23
101a 5.9502 124a 10.3906 2.22
103a 6.0153 121a 10.1432 3.2
104a 6.2479 122a 10.2328 4.01
104a 6.2479 123a 10.3496 6.06
104a 6.2479 124a 10.3906 45.45

137 singlet∆E (eV): 3.61Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 109a 8.6981 6.69
94a 4.6277 110a 8.8135 16.37
95a 4.6826 109a 8.6981 3.4
95a 4.6826 110a 8.8135 36.4
96a 4.7960 111a 9.0163 1.16
104a 6.2479 122a 10.2328 1.21
104a 6.2479 123a 10.3496 4.55
104a 6.2479 124a 10.3906 15.95

138 singlet∆E (eV): 3.64Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 4.9493 113a 9.0951 1.41
99a 5.2751 115a 9.2232 1.55
100a 5.4067 117a 9.5442 51.13
100a 5.4067 119a 9.7768 4.45
102a 5.9672 121a 10.1432 1.85
102a 5.9672 122a 10.2328 7.77
102a 5.9672 125a 10.5080 3.26
102a 5.9672 127a 10.6502 2.8
102a 5.9672 130a 10.9406 1.98
102a 5.9672 132a 11.2046 1.06

139 singlet∆E (eV): 3.65Osc. strength : 3.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 5.4067 117a 9.5442 19.91
102a 5.9672 120a 9.9561 1.79
102a 5.9672 121a 10.1432 5.91
102a 5.9672 122a 10.2328 27.18
102a 5.9672 124a 10.3906 2.34
102a 5.9672 125a 10.5080 8.81
102a 5.9672 127a 10.6502 11.32
102a 5.9672 129a 10.9202 1.59
102a 5.9672 130a 10.9406 5.13
102a 5.9672 132a 11.2046 3.37

140 singlet∆E (eV): 3.66Osc. strength : 1.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 109a 8.6981 1.63
93a 4.5136 110a 8.8135 8.57
94a 4.6277 109a 8.6981 5.35
94a 4.6277 110a 8.8135 49.26
95a 4.6826 109a 8.6981 3.06
95a 4.6826 110a 8.8135 13.25
95a 4.6826 111a 9.0163 1.29
96a 4.7960 111a 9.0163 1.36
98a 4.9493 114a 9.1972 1.39
100a 5.4067 118a 9.6479 3.34

141 singlet∆E (eV): 3.67Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 110a 8.8135 1.12
94a 4.6277 110a 8.8135 3.62
95a 4.6826 111a 9.0163 1.71
95a 4.6826 112a 9.0375 2.59
96a 4.7960 111a 9.0163 6.23
97a 4.8267 113a 9.0951 1.91
98a 4.9493 111a 9.0163 1.53
98a 4.9493 115a 9.2232 2.03
99a 5.2751 117a 9.5442 1.8
99a 5.2751 118a 9.6479 2.63

142 singlet∆E (eV): 3.68Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 112a 9.0375 2.21
95a 4.6826 111a 9.0163 5.67
95a 4.6826 112a 9.0375 26.22
97a 4.8267 111a 9.0163 1.04
100a 5.4067 117a 9.5442 6.18
101a 5.9502 120a 9.9561 1
101a 5.9502 121a 10.1432 9.12
101a 5.9502 125a 10.5080 1.55
104a 6.2479 125a 10.5080 14.03
104a 6.2479 126a 10.6024 2.44

143 singlet∆E (eV): 3.68Osc. strength : 3.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 109a 8.6981 2.65
93a 4.5136 110a 8.8135 2.66
95a 4.6826 110a 8.8135 3.81
95a 4.6826 111a 9.0163 1.64
95a 4.6826 112a 9.0375 3.03
96a 4.7960 111a 9.0163 3.75
96a 4.7960 113a 9.0951 2.44
96a 4.7960 114a 9.1972 1.23
97a 4.8267 111a 9.0163 5.45
97a 4.8267 113a 9.0951 11.23

144 singlet∆E (eV): 3.69Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 110a 8.8135 1.33
93a 4.5136 112a 9.0375 1.34
94a 4.6277 110a 8.8135 2.09
95a 4.6826 111a 9.0163 3.37
95a 4.6826 112a 9.0375 14.6
96a 4.7960 111a 9.0163 3.2
97a 4.8267 111a 9.0163 3.29
98a 4.9493 111a 9.0163 1.15
98a 4.9493 112a 9.0375 2.14
98a 4.9493 113a 9.0951 6.29

145 singlet∆E (eV): 3.69Osc. strength : 2.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 112a 9.0375 1.23
95a 4.6826 111a 9.0163 3.24
96a 4.7960 111a 9.0163 1.89
96a 4.7960 112a 9.0375 1.36
97a 4.8267 111a 9.0163 4.11
97a 4.8267 112a 9.0375 2.75
97a 4.8267 113a 9.0951 5.68
97a 4.8267 116a 9.3512 1.74
98a 4.9493 111a 9.0163 6.68
98a 4.9493 112a 9.0375 1.65

146 singlet∆E (eV): 3.70Osc. strength : 4.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 110a 8.8135 3.02
96a 4.7960 111a 9.0163 21.64
96a 4.7960 112a 9.0375 3.37
96a 4.7960 113a 9.0951 12.61
96a 4.7960 115a 9.2232 1.44
97a 4.8267 112a 9.0375 1.24
97a 4.8267 115a 9.2232 2.92
97a 4.8267 116a 9.3512 2.93
98a 4.9493 114a 9.1972 1.77
98a 4.9493 115a 9.2232 16.95

147 singlet∆E (eV): 3.71Osc. strength : 2.56E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 110a 8.8135 5.74
93a 4.5136 112a 9.0375 1.22
94a 4.6277 110a 8.8135 1.94
95a 4.6826 111a 9.0163 1.08
95a 4.6826 112a 9.0375 10.01
96a 4.7960 111a 9.0163 1.23
96a 4.7960 113a 9.0951 2.95
97a 4.8267 111a 9.0163 3.08
98a 4.9493 113a 9.0951 1.3
101a 5.9502 121a 10.1432 33.98

148 singlet∆E (eV): 3.72Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 110a 8.8135 9.41
95a 4.6826 110a 8.8135 1.07
95a 4.6826 111a 9.0163 2.66
95a 4.6826 112a 9.0375 1.92
99a 5.2751 117a 9.5442 1.38
99a 5.2751 118a 9.6479 1.88
100a 5.4067 118a 9.6479 4.04
101a 5.9502 120a 9.9561 4.72
101a 5.9502 121a 10.1432 3.85
101a 5.9502 122a 10.2328 3.1

149 singlet∆E (eV): 3.72Osc. strength : 3.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 110a 8.8135 52.05
93a 4.5136 111a 9.0163 1.05
94a 4.6277 110a 8.8135 4.3
95a 4.6826 110a 8.8135 3.01
95a 4.6826 112a 9.0375 4.51
96a 4.7960 111a 9.0163 1.12
99a 5.2751 118a 9.6479 2.66
100a 5.4067 118a 9.6479 1.04
101a 5.9502 121a 10.1432 2.25
101a 5.9502 122a 10.2328 2.26

150 singlet∆E (eV): 3.73Osc. strength : 5.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 5.2751 117a 9.5442 1.07
100a 5.4067 119a 9.7768 1.04
101a 5.9502 120a 9.9561 3.86
101a 5.9502 122a 10.2328 4.95
103a 6.0153 119a 9.7768 2.25
103a 6.0153 121a 10.1432 4.35
103a 6.0153 122a 10.2328 10.27
103a 6.0153 123a 10.3496 21.05
103a 6.0153 125a 10.5080 1.13
103a 6.0153 126a 10.6024 3.38

151 singlet∆E (eV): 3.74Osc. strength : 1.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 112a 9.0375 1.18
94a 4.6277 111a 9.0163 12.94
94a 4.6277 112a 9.0375 55.2
95a 4.6826 111a 9.0163 3.65
95a 4.6826 112a 9.0375 1.29
96a 4.7960 112a 9.0375 1.96
96a 4.7960 113a 9.0951 1.42
98a 4.9493 114a 9.1972 3.97
99a 5.2751 118a 9.6479 1.48
102a 5.9672 121a 10.1432 1.07

152 singlet∆E (eV): 3.74Osc. strength : 1.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.6277 111a 9.0163 6.38
94a 4.6277 112a 9.0375 9.49
95a 4.6826 111a 9.0163 21.44
95a 4.6826 112a 9.0375 4.31
95a 4.6826 113a 9.0951 1.08
96a 4.7960 111a 9.0163 1.01
96a 4.7960 113a 9.0951 3.86
97a 4.8267 111a 9.0163 3.6
97a 4.8267 115a 9.2232 1.89
98a 4.9493 111a 9.0163 1.08

153 singlet∆E (eV): 3.74Osc. strength : 9.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.7960 115a 9.2232 1.52
97a 4.8267 113a 9.0951 1.25
99a 5.2751 117a 9.5442 56.51
99a 5.2751 119a 9.7768 1.25
100a 5.4067 117a 9.5442 3.68
100a 5.4067 118a 9.6479 4.29
100a 5.4067 119a 9.7768 9.15
101a 5.9502 125a 10.5080 2.07
104a 6.2479 126a 10.6024 1.54
104a 6.2479 130a 10.9406 1.06

154 singlet∆E (eV): 3.76Osc. strength : 4.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.6826 111a 9.0163 8.52
95a 4.6826 112a 9.0375 4.48
96a 4.7960 111a 9.0163 2.17
96a 4.7960 112a 9.0375 1.6
96a 4.7960 113a 9.0951 5.65
97a 4.8267 115a 9.2232 2.09
98a 4.9493 115a 9.2232 2.45
98a 4.9493 116a 9.3512 4.03
99a 5.2751 118a 9.6479 1.42
100a 5.4067 118a 9.6479 1.02

155 singlet∆E (eV): 3.76Osc. strength : 9.35E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 112a 9.0375 1.21
94a 4.6277 112a 9.0375 2.42
95a 4.6826 111a 9.0163 1.5
96a 4.7960 111a 9.0163 1.74
96a 4.7960 113a 9.0951 1.15
97a 4.8267 115a 9.2232 2.09
98a 4.9493 114a 9.1972 3.64
99a 5.2751 114a 9.1972 1.34
99a 5.2751 117a 9.5442 10.94
99a 5.2751 118a 9.6479 37.89

156 singlet∆E (eV): 3.77Osc. strength : 1.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.6826 111a 9.0163 2.71
96a 4.7960 111a 9.0163 1.23
96a 4.7960 112a 9.0375 1.03
96a 4.7960 113a 9.0951 11.15
96a 4.7960 114a 9.1972 2.38
97a 4.8267 111a 9.0163 7.05
97a 4.8267 112a 9.0375 1.8
97a 4.8267 115a 9.2232 14.59
98a 4.9493 114a 9.1972 10.44
98a 4.9493 116a 9.3512 8.31

157 singlet∆E (eV): 3.78Osc. strength : 1.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 5.2751 117a 9.5442 7.62
99a 5.2751 118a 9.6479 11.31
101a 5.9502 121a 10.1432 10.13
101a 5.9502 125a 10.5080 2.88
101a 5.9502 126a 10.6024 1.77
101a 5.9502 127a 10.6502 1.04
102a 5.9672 124a 10.3906 1.28
103a 6.0153 120a 9.9561 1.54
103a 6.0153 122a 10.2328 3.93
103a 6.0153 123a 10.3496 1.55

158 singlet∆E (eV): 3.79Osc. strength : 7.10E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.6134 107a 7.8123 80.37
93a 4.5136 112a 9.0375 1.2
96a 4.7960 113a 9.0951 1.13
98a 4.9493 114a 9.1972 1.12
99a 5.2751 117a 9.5442 1.56
99a 5.2751 118a 9.6479 1.45

159 singlet∆E (eV): 3.79Osc. strength : 5.80E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.6134 107a 7.8123 12.41
93a 4.5136 111a 9.0163 4.59
93a 4.5136 112a 9.0375 14.84
94a 4.6277 112a 9.0375 1.88
95a 4.6826 111a 9.0163 3.26
96a 4.7960 114a 9.1972 1.44
99a 5.2751 117a 9.5442 4.99
99a 5.2751 118a 9.6479 3.83
100a 5.4067 118a 9.6479 3.7
100a 5.4067 119a 9.7768 3.02

160 singlet∆E (eV): 3.80Osc. strength : 7.24E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 111a 9.0163 8.53
93a 4.5136 112a 9.0375 36.6
94a 4.6277 111a 9.0163 1.16
95a 4.6826 112a 9.0375 11.16
96a 4.7960 111a 9.0163 2.41
96a 4.7960 113a 9.0951 7.99
96a 4.7960 114a 9.1972 6.68
96a 4.7960 115a 9.2232 1.29
98a 4.9493 116a 9.3512 1.13
99a 5.2751 118a 9.6479 2.76

161 singlet∆E (eV): 3.80Osc. strength : 2.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 111a 9.0163 4.07
93a 4.5136 112a 9.0375 5.54
95a 4.6826 111a 9.0163 7.62
96a 4.7960 111a 9.0163 2.14
96a 4.7960 112a 9.0375 3.61
96a 4.7960 113a 9.0951 17.43
96a 4.7960 114a 9.1972 10.49
96a 4.7960 115a 9.2232 3.17
97a 4.8267 113a 9.0951 2.29
98a 4.9493 114a 9.1972 1.51

162 singlet∆E (eV): 3.81Osc. strength : 5.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 4.9493 114a 9.1972 1.17
101a 5.9502 121a 10.1432 1.32
103a 6.0153 121a 10.1432 13.89
103a 6.0153 122a 10.2328 48.6
103a 6.0153 123a 10.3496 2.89
103a 6.0153 125a 10.5080 1.13
103a 6.0153 126a 10.6024 2.49
103a 6.0153 127a 10.6502 1.22
103a 6.0153 128a 10.8251 1.19
103a 6.0153 129a 10.9202 3.87

163 singlet∆E (eV): 3.82Osc. strength : 3.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 5.2751 118a 9.6479 2.64
100a 5.4067 119a 9.7768 3.22
101a 5.9502 121a 10.1432 7.47
101a 5.9502 122a 10.2328 33.08
101a 5.9502 123a 10.3496 4.27
101a 5.9502 124a 10.3906 5.36
101a 5.9502 128a 10.8251 1.06
102a 5.9672 121a 10.1432 4.53
102a 5.9672 122a 10.2328 1.4
102a 5.9672 124a 10.3906 3.14

164 singlet∆E (eV): 3.83Osc. strength : 1.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.6277 113a 9.0951 1.86
94a 4.6277 114a 9.1972 1.02
95a 4.6826 113a 9.0951 1.18
96a 4.7960 111a 9.0163 1.49
96a 4.7960 113a 9.0951 1.31
96a 4.7960 114a 9.1972 5.6
97a 4.8267 112a 9.0375 1.05
97a 4.8267 113a 9.0951 34.57
97a 4.8267 114a 9.1972 22.86
97a 4.8267 115a 9.2232 2.27

165 singlet∆E (eV): 3.83Osc. strength : 5.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 112a 9.0375 1.17
95a 4.6826 111a 9.0163 2.44
96a 4.7960 114a 9.1972 1.19
97a 4.8267 111a 9.0163 3.83
97a 4.8267 112a 9.0375 1.11
98a 4.9493 113a 9.0951 1.7
98a 4.9493 114a 9.1972 2.26
98a 4.9493 115a 9.2232 2.66
98a 4.9493 116a 9.3512 3.69
99a 5.2751 118a 9.6479 1.3

166 singlet∆E (eV): 3.84Osc. strength : 1.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 111a 9.0163 2.38
95a 4.6826 111a 9.0163 4.25
95a 4.6826 112a 9.0375 2.11
95a 4.6826 113a 9.0951 1.99
96a 4.7960 111a 9.0163 1.01
97a 4.8267 111a 9.0163 5.84
97a 4.8267 112a 9.0375 2.27
97a 4.8267 114a 9.1972 1.92
97a 4.8267 115a 9.2232 6.25
97a 4.8267 116a 9.3512 2.22

167 singlet∆E (eV): 3.84Osc. strength : 4.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 111a 9.0163 2.46
94a 4.6277 111a 9.0163 5.59
94a 4.6277 112a 9.0375 1.18
96a 4.7960 114a 9.1972 6.09
96a 4.7960 115a 9.2232 1.62
97a 4.8267 114a 9.1972 4.27
98a 4.9493 115a 9.2232 2.67
98a 4.9493 116a 9.3512 1.75
100a 5.4067 119a 9.7768 2.02
102a 5.9672 124a 10.3906 1.5

168 singlet∆E (eV): 3.85Osc. strength : 7.21E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 111a 9.0163 2.43
94a 4.6277 111a 9.0163 10.54
94a 4.6277 112a 9.0375 2.74
95a 4.6826 113a 9.0951 3.92
96a 4.7960 111a 9.0163 4.94
96a 4.7960 112a 9.0375 1.19
96a 4.7960 114a 9.1972 9.26
96a 4.7960 115a 9.2232 1.82
97a 4.8267 114a 9.1972 18.41
97a 4.8267 115a 9.2232 1.08

169 singlet∆E (eV): 3.86Osc. strength : 6.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 111a 9.0163 1.2
97a 4.8267 114a 9.1972 1.92
99a 5.2751 117a 9.5442 4.47
99a 5.2751 118a 9.6479 2.89
99a 5.2751 119a 9.7768 4.81
99a 5.2751 120a 9.9561 1.21
100a 5.4067 119a 9.7768 34.26
101a 5.9502 123a 10.3496 12.75
101a 5.9502 125a 10.5080 6.79
101a 5.9502 126a 10.6024 1.35

170 singlet∆E (eV): 3.86Osc. strength : 2.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 5.4067 118a 9.6479 1.46
100a 5.4067 120a 9.9561 3.2
101a 5.9502 122a 10.2328 3.56
101a 5.9502 123a 10.3496 7.11
101a 5.9502 124a 10.3906 5.95
101a 5.9502 127a 10.6502 13.45
102a 5.9672 121a 10.1432 1.75
102a 5.9672 122a 10.2328 1.2
102a 5.9672 123a 10.3496 1.8
102a 5.9672 124a 10.3906 5.46

171 singlet∆E (eV): 3.87Osc. strength : 9.31E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.6277 111a 9.0163 22.11
94a 4.6277 112a 9.0375 4.64
94a 4.6277 113a 9.0951 5.41
94a 4.6277 114a 9.1972 3.75
94a 4.6277 116a 9.3512 1.29
95a 4.6826 111a 9.0163 6.77
95a 4.6826 112a 9.0375 1
95a 4.6826 113a 9.0951 5.25
95a 4.6826 115a 9.2232 1.27
96a 4.7960 111a 9.0163 2.83

172 singlet∆E (eV): 3.88Osc. strength : 6.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 2.9061 106a 7.3732 1.14
94a 4.6277 111a 9.0163 4.52
94a 4.6277 113a 9.0951 2.72
102a 5.9672 122a 10.2328 35.52
102a 5.9672 123a 10.3496 4.6
102a 5.9672 124a 10.3906 9.34
102a 5.9672 125a 10.5080 8.41
102a 5.9672 127a 10.6502 10.56
102a 5.9672 130a 10.9406 5.56
102a 5.9672 132a 11.2046 1.16

173 singlet∆E (eV): 3.89Osc. strength : 3.31E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 2.9061 106a 7.3732 93.14

174 singlet∆E (eV): 3.90Osc. strength : 2.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.4977 107a 7.8123 2.66
94a 4.6277 111a 9.0163 8.42
94a 4.6277 112a 9.0375 1.17
94a 4.6277 113a 9.0951 3.05
94a 4.6277 115a 9.2232 1.34
95a 4.6826 113a 9.0951 24.28
95a 4.6826 114a 9.1972 18.71
95a 4.6826 115a 9.2232 6.93
95a 4.6826 116a 9.3512 3.4
96a 4.7960 113a 9.0951 1.06

175 singlet∆E (eV): 3.90Osc. strength : 4.84E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.4977 107a 7.8123 48.62
93a 4.5136 111a 9.0163 1.77
94a 4.6277 113a 9.0951 1.66
95a 4.6826 113a 9.0951 2.31
96a 4.7960 113a 9.0951 3.11
96a 4.7960 114a 9.1972 6.96
96a 4.7960 115a 9.2232 1.75
97a 4.8267 111a 9.0163 1.46
97a 4.8267 113a 9.0951 6.94
97a 4.8267 114a 9.1972 6.71

176 singlet∆E (eV): 3.90Osc. strength : 3.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 2.9061 107a 7.8123 1.08
91a 3.4977 107a 7.8123 43.84
93a 4.5136 111a 9.0163 1.02
94a 4.6277 113a 9.0951 1.14
95a 4.6826 113a 9.0951 9.8
96a 4.7960 113a 9.0951 3.3
96a 4.7960 114a 9.1972 5.48
96a 4.7960 115a 9.2232 2.24
97a 4.8267 111a 9.0163 1.25
97a 4.8267 113a 9.0951 7.19

177 singlet∆E (eV): 3.93Osc. strength : 1.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 111a 9.0163 6.23
93a 4.5136 112a 9.0375 2.38
94a 4.6277 113a 9.0951 12.12
95a 4.6826 115a 9.2232 2.14
96a 4.7960 113a 9.0951 1.88
96a 4.7960 115a 9.2232 12.09
96a 4.7960 116a 9.3512 21.18
97a 4.8267 114a 9.1972 7.05
97a 4.8267 115a 9.2232 3.81
97a 4.8267 116a 9.3512 1.23

178 singlet∆E (eV): 3.93Osc. strength : 5.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 111a 9.0163 2.14
94a 4.6277 113a 9.0951 5.15
97a 4.8267 114a 9.1972 1.37
98a 4.9493 116a 9.3512 1.43
99a 5.2751 119a 9.7768 3.25
101a 5.9502 123a 10.3496 2.13
101a 5.9502 124a 10.3906 7.35
101a 5.9502 126a 10.6024 2.9
101a 5.9502 127a 10.6502 3.11
102a 5.9672 122a 10.2328 1.53

179 singlet∆E (eV): 3.94Osc. strength : 2.46E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 111a 9.0163 2.2
94a 4.6277 113a 9.0951 16.71
94a 4.6277 114a 9.1972 11.71
94a 4.6277 116a 9.3512 2.67
95a 4.6826 113a 9.0951 1.57
95a 4.6826 114a 9.1972 2.44
95a 4.6826 115a 9.2232 1.87
96a 4.7960 115a 9.2232 4.6
96a 4.7960 116a 9.3512 1.47
97a 4.8267 114a 9.1972 2.25

180 singlet∆E (eV): 3.95Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.6277 113a 9.0951 9.99
94a 4.6277 114a 9.1972 5.83
95a 4.6826 113a 9.0951 4.42
95a 4.6826 114a 9.1972 4.08
96a 4.7960 115a 9.2232 7.6
97a 4.8267 116a 9.3512 1.76
98a 4.9493 115a 9.2232 1.5
99a 5.2751 119a 9.7768 31.79
100a 5.4067 119a 9.7768 5.46
100a 5.4067 120a 9.9561 4.95

181 singlet∆E (eV): 3.95Osc. strength : 2.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.9502 122a 10.2328 3.07
101a 5.9502 123a 10.3496 26.8
101a 5.9502 124a 10.3906 32.37
101a 5.9502 125a 10.5080 7.27
102a 5.9672 123a 10.3496 6.47
103a 6.0153 124a 10.3906 4.03
103a 6.0153 125a 10.5080 1.57
104a 6.2479 127a 10.6502 3.03

182 singlet∆E (eV): 3.96Osc. strength : 6.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 111a 9.0163 9.41
93a 4.5136 112a 9.0375 2.95
94a 4.6277 113a 9.0951 2.02
94a 4.6277 114a 9.1972 16.25
94a 4.6277 116a 9.3512 1.32
95a 4.6826 113a 9.0951 1.27
95a 4.6826 114a 9.1972 1.35
95a 4.6826 115a 9.2232 1.77
96a 4.7960 111a 9.0163 1.24
96a 4.7960 115a 9.2232 5.55

183 singlet∆E (eV): 3.97Osc. strength : 2.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 111a 9.0163 1.8
94a 4.6277 113a 9.0951 2.14
94a 4.6277 114a 9.1972 1.21
95a 4.6826 114a 9.1972 9.94
95a 4.6826 115a 9.2232 4.37
96a 4.7960 115a 9.2232 3.62
96a 4.7960 116a 9.3512 3.14
97a 4.8267 115a 9.2232 14.66
97a 4.8267 116a 9.3512 1.91
98a 4.9493 114a 9.1972 1.1

184 singlet∆E (eV): 3.97Osc. strength : 4.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 111a 9.0163 15.43
93a 4.5136 112a 9.0375 4.34
93a 4.5136 115a 9.2232 1.3
94a 4.6277 113a 9.0951 2.63
94a 4.6277 114a 9.1972 3.25
96a 4.7960 111a 9.0163 1.75
96a 4.7960 112a 9.0375 1.26
96a 4.7960 113a 9.0951 1.73
96a 4.7960 114a 9.1972 1.61
96a 4.7960 115a 9.2232 6

185 singlet∆E (eV): 3.99Osc. strength : 1.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.9502 124a 10.3906 6.27
102a 5.9672 123a 10.3496 2.34
103a 6.0153 124a 10.3906 70.91
103a 6.0153 125a 10.5080 1.39
103a 6.0153 126a 10.6024 1.11
103a 6.0153 127a 10.6502 4.09
103a 6.0153 128a 10.8251 1.37

186 singlet∆E (eV): 3.99Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 115a 9.2232 1.88
95a 4.6826 114a 9.1972 6.75
95a 4.6826 115a 9.2232 10.45
96a 4.7960 116a 9.3512 3.02
97a 4.8267 115a 9.2232 4.91
97a 4.8267 116a 9.3512 3.75
98a 4.9493 115a 9.2232 1.75
98a 4.9493 116a 9.3512 2.31
98a 4.9493 117a 9.5442 1.34
99a 5.2751 119a 9.7768 2.21

187 singlet∆E (eV): 4.00Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.6277 111a 9.0163 1.34
95a 4.6826 113a 9.0951 3.54
95a 4.6826 114a 9.1972 14.55
95a 4.6826 115a 9.2232 11.98
96a 4.7960 116a 9.3512 4.48
97a 4.8267 115a 9.2232 4.68
97a 4.8267 116a 9.3512 1.96
98a 4.9493 115a 9.2232 1.39
98a 4.9493 116a 9.3512 2.07
98a 4.9493 117a 9.5442 1.31

188 singlet∆E (eV): 4.02Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 2.5065 105a 6.9600 6.69
93a 4.5136 111a 9.0163 6.07
93a 4.5136 112a 9.0375 3.31
93a 4.5136 113a 9.0951 8.67
94a 4.6277 111a 9.0163 3.15
94a 4.6277 114a 9.1972 5.3
94a 4.6277 115a 9.2232 5.58
95a 4.6826 113a 9.0951 5.47
95a 4.6826 114a 9.1972 4.14
95a 4.6826 115a 9.2232 1.91

189 singlet∆E (eV): 4.02Osc. strength : 4.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 2.0496 105a 6.9600 8.16
89a 2.5065 105a 6.9600 82.12
100a 5.4067 120a 9.9561 1.43

190 singlet∆E (eV): 4.03Osc. strength : 8.94E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 113a 9.0951 2.04
93a 4.5136 115a 9.2232 1.04
94a 4.6277 115a 9.2232 1.63
95a 4.6826 113a 9.0951 2.34
95a 4.6826 114a 9.1972 6.08
95a 4.6826 115a 9.2232 1.42
96a 4.7960 115a 9.2232 5.54
96a 4.7960 116a 9.3512 5.02
97a 4.8267 116a 9.3512 2.19
99a 5.2751 119a 9.7768 5.2

191 singlet∆E (eV): 4.04Osc. strength : 3.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 111a 9.0163 2.55
93a 4.5136 115a 9.2232 2.47
94a 4.6277 111a 9.0163 2.39
94a 4.6277 113a 9.0951 3.44
94a 4.6277 114a 9.1972 9.42
95a 4.6826 115a 9.2232 5.31
96a 4.7960 115a 9.2232 10
96a 4.7960 116a 9.3512 10.94
97a 4.8267 114a 9.1972 1.2
97a 4.8267 116a 9.3512 3.85

192 singlet∆E (eV): 4.05Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 113a 9.0951 15.7
93a 4.5136 114a 9.1972 4.37
94a 4.6277 113a 9.0951 2.44
94a 4.6277 115a 9.2232 3.78
95a 4.6826 111a 9.0163 2.25
95a 4.6826 113a 9.0951 10.86
95a 4.6826 114a 9.1972 8.9
95a 4.6826 115a 9.2232 9.18
95a 4.6826 116a 9.3512 8.11
96a 4.7960 116a 9.3512 4.13

193 singlet∆E (eV): 4.05Osc. strength : 3.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 113a 9.0951 1.84
94a 4.6277 113a 9.0951 5.39
94a 4.6277 114a 9.1972 7.69
96a 4.7960 115a 9.2232 1.99
96a 4.7960 116a 9.3512 1.14
97a 4.8267 116a 9.3512 1.84
99a 5.2751 120a 9.9561 5.01
100a 5.4067 120a 9.9561 6.01
101a 5.9502 123a 10.3496 1.18
101a 5.9502 124a 10.3906 2.1

194 singlet∆E (eV): 4.06Osc. strength : 2.63E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 111a 9.0163 1.86
93a 4.5136 112a 9.0375 1.19
93a 4.5136 113a 9.0951 4.6
93a 4.5136 114a 9.1972 1.29
94a 4.6277 113a 9.0951 1.43
94a 4.6277 114a 9.1972 5.09
94a 4.6277 115a 9.2232 1.63
95a 4.6826 115a 9.2232 2.35
99a 5.2751 120a 9.9561 5.75
101a 5.9502 125a 10.5080 4.34

195 singlet∆E (eV): 4.07Osc. strength : 3.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 111a 9.0163 2.69
93a 4.5136 113a 9.0951 6.31
93a 4.5136 114a 9.1972 4.12
94a 4.6277 113a 9.0951 6.91
94a 4.6277 114a 9.1972 6.04
94a 4.6277 116a 9.3512 1.96
95a 4.6826 111a 9.0163 1.58
95a 4.6826 113a 9.0951 6.88
95a 4.6826 115a 9.2232 16.16
95a 4.6826 116a 9.3512 4.18

196 singlet∆E (eV): 4.08Osc. strength : 5.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 113a 9.0951 1.04
93a 4.5136 114a 9.1972 1
94a 4.6277 116a 9.3512 1.44
95a 4.6826 115a 9.2232 1.79
96a 4.7960 116a 9.3512 5.63
97a 4.8267 116a 9.3512 13.51
98a 4.9493 115a 9.2232 1.63
98a 4.9493 116a 9.3512 1.17
98a 4.9493 117a 9.5442 1.72
99a 5.2751 120a 9.9561 16.75

197 singlet∆E (eV): 4.09Osc. strength : 3.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 111a 9.0163 1.65
93a 4.5136 113a 9.0951 15.84
93a 4.5136 114a 9.1972 16.58
94a 4.6277 114a 9.1972 3.42
96a 4.7960 114a 9.1972 1.27
96a 4.7960 115a 9.2232 1.01
96a 4.7960 116a 9.3512 5.23
97a 4.8267 114a 9.1972 1.78
97a 4.8267 116a 9.3512 26.17
98a 4.9493 114a 9.1972 1.12

198 singlet∆E (eV): 4.09Osc. strength : 5.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 5.2751 119a 9.7768 1.56
99a 5.2751 120a 9.9561 31.74
100a 5.4067 119a 9.7768 1.6
100a 5.4067 120a 9.9561 10.92
100a 5.4067 121a 10.1432 2.01
100a 5.4067 122a 10.2328 2.64
101a 5.9502 124a 10.3906 2.59
101a 5.9502 125a 10.5080 1.04
101a 5.9502 127a 10.6502 2.95
102a 5.9672 125a 10.5080 2.14

199 singlet∆E (eV): 4.11Osc. strength : 1.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.6277 111a 9.0163 1.2
94a 4.6277 112a 9.0375 1.03
94a 4.6277 113a 9.0951 1.24
94a 4.6277 115a 9.2232 9.21
94a 4.6277 116a 9.3512 4.14
95a 4.6826 116a 9.3512 2.04
96a 4.7960 115a 9.2232 1.26
97a 4.8267 115a 9.2232 3.65
97a 4.8267 116a 9.3512 1.93
98a 4.9493 117a 9.5442 51.8

200 singlet∆E (eV): 4.12Osc. strength : 2.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.5136 111a 9.0163 1
93a 4.5136 114a 9.1972 7.86
93a 4.5136 118a 9.6479 1.12
94a 4.6277 112a 9.0375 1.04
94a 4.6277 113a 9.0951 2.68
94a 4.6277 115a 9.2232 24.06
94a 4.6277 116a 9.3512 6.79
95a 4.6826 115a 9.2232 2.4
95a 4.6826 116a 9.3512 2.92
97a 4.8267 116a 9.3512 4.06

Final results

Total Energy -2310.90987721 Eh
Final Single Point Energy -2310.95911438
Nuclear Repulsion 2659.52683841 Eh

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