GENERAL INFO

Title: /Principal_dataset/3l 3l-f-cation_water__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328644
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C14H14N6O4S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
S1 C21 1.646244
S2 C19 1.646734
C3 H40 1.103071
C3 O39 1.220532
C3 C11 1.436179
N4 H26 1.023998
N4 C22 1.439929
N4 H38 1.028134
N4 H27 1.064180
N5 C16 1.437977
N5 H29 1.025993
N5 H37 1.027773
N5 H28 1.067325
O6 C25 1.231110
O7 C15 1.231491
C8 C14 1.507461
C8 H30 1.095394
C8 C12 1.492046
C8 C24 1.503428
C9 C10 1.410137
C9 H31 1.079120
C9 C11 1.365730
C10 C12 1.363021
C10 H32 1.078788
C11 O13 1.371172
C12 O13 1.341817
C14 C16 1.347462
C14 C15 1.445926
C15 N17 1.369242
C16 N18 1.351531
N17 C19 1.359114
N17 H36 1.014652
N18 H35 1.015521
N18 C19 1.361840
N20 C21 1.363713
N20 H34 1.015554
N20 C22 1.349552
C21 N23 1.359471
C22 C24 1.348636
N23 H33 1.014887
N23 C25 1.370938
C24 C25 1.443107

Solvation input

CPCM Dielectric -0.41906240Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1966.08706241 Eh
Nuclear Repulsion 2732.69038841 Eh
Electronic Energy -4698.77745082 Eh
One Electron Energy -8073.39829064 Eh
Two Electron Energy 3374.62083981 Eh
Potential Energy -3924.61187217 Eh
Kinetic Energy 1958.52480976 Eh
Virial Ratio 2.00386120

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 3.05627 -2.68382 0.37245
y -2.60625 -0.40090 -3.00715
z 4.18005 -5.88782 -1.70777
μ [Debye] 8.84097

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 -72.253392 0.00 0 0.0000
1 singlet -72.117688 3.69 29784 335.759 1.36E-04 3.13E-02 -2.03E-03 -2.28E-02 3.88E-02
2 singlet -72.117115 3.71 29909 334.347 3.94E-05 1.91E-02 -1.69E-03 7.97E-03 2.07E-02
3 singlet -72.107950 3.96 31921 313.278 7.37E-04 4.17E-02 5.66E-03 -7.64E-02 8.72E-02
4 singlet -72.106198 4.01 32305 309.549 1.56E-01 -1.11 5.87E-01 1.88E-02 1.26
5 singlet -72.103728 4.07 32847 304.442 1.61E-01 -7.45E-01 5.89E-01 8.42E-01 1.27
6 singlet -72.100439 4.16 33569 297.895 1.74E-02 -6.82E-02 2.71E-02 -4.06E-01 4.13E-01
7 singlet -72.098869 4.20 33914 294.868 8.47E-04 1.34E-02 -4.21E-02 7.91E-02 9.06E-02
8 singlet -72.098662 4.21 33959 294.473 4.61E-04 -1.17E-02 -2.21E-02 -6.19E-02 6.68E-02
9 singlet -72.095912 4.29 34563 289.331 1.02E-02 2.94E-01 -4.42E-02 -9.41E-02 3.12E-01
10 singlet -72.091289 4.41 35578 281.079 2.92E-02 3.50E-02 2.31E-01 4.64E-01 5.19E-01
11 singlet -72.090810 4.42 35683 280.252 4.11E-02 -3.30E-02 -1.03E-01 -6.06E-01 6.15E-01
12 singlet -72.087966 4.50 36307 275.433 4.48E-03 1.70E-01 -4.22E-02 -9.90E-02 2.01E-01
13 singlet -72.087473 4.51 36415 274.615 2.17E-02 -4.40E-01 3.47E-02 4.13E-02 4.43E-01
14 singlet -72.086410 4.54 36648 272.866 8.00E-02 -7.88E-01 8.56E-02 2.98E-01 8.47E-01
15 singlet -72.085034 4.58 36950 270.638 7.22E-03 -3.69E-02 -5.24E-02 -2.45E-01 2.53E-01
16 singlet -72.083354 4.63 37319 267.962 2.20E-01 1.61E-01 4.03E-01 1.32 1.39
17 singlet -72.082261 4.66 37559 266.251 1.30E-02 -1.03E-01 -6.21E-02 -3.16E-01 3.38E-01
18 singlet -72.077521 4.79 38599 259.075 1.37E-01 -1.04 1.64E-01 2.36E-01 1.08
19 singlet -72.075368 4.84 39072 255.943 8.34E-01 1.20 -6.92E-01 -2.25 2.65
20 singlet -72.074991 4.85 39154 255.401 3.05E-01 1.49 -6.23E-02 5.73E-01 1.60
21 singlet -72.071462 4.95 39929 250.447 6.49E-02 3.40E-01 -3.88E-01 -5.17E-01 7.31E-01
22 singlet -72.067820 5.05 40728 245.532 2.00E-02 -2.52E-01 2.37E-01 -2.04E-01 4.02E-01
23 singlet -72.067607 5.06 40775 245.251 6.82E-03 4.22E-02 -1.55E-01 1.70E-01 2.34E-01
24 singlet -72.065407 5.12 41258 242.381 1.55E-02 -3.28E-01 1.25E-01 -2.20E-02 3.51E-01
25 singlet -72.063335 5.17 41713 239.738 3.33E-02 1.18E-03 -3.88E-02 5.11E-01 5.12E-01
26 singlet -72.062122 5.20 41979 238.218 8.20E-02 3.45E-01 1.33E-01 -7.11E-01 8.01E-01
27 singlet -72.060768 5.24 42276 236.543 2.69E-01 1.28 -6.51E-01 1.44E-01 1.44
28 singlet -72.054054 5.42 43750 228.576 1.50E-03 -1.25E-02 7.08E-02 7.82E-02 1.06E-01
29 singlet -72.051893 5.48 44224 226.124 1.10E-02 -1.71E-01 -2.17E-01 -7.06E-02 2.86E-01
30 singlet -72.048695 5.57 44926 222.592 1.83E-03 3.21E-02 7.31E-02 -8.37E-02 1.15E-01
31 singlet -72.048595 5.57 44948 222.483 7.56E-04 -3.79E-02 -6.26E-02 1.31E-02 7.44E-02
32 singlet -72.047215 5.61 45251 220.994 8.41E-04 -4.70E-02 6.59E-04 -6.24E-02 7.82E-02
33 singlet -72.041684 5.76 46465 215.220 3.62E-03 7.59E-02 5.54E-02 -1.29E-01 1.60E-01
34 singlet -72.041225 5.77 46565 214.755 1.51E-02 -3.21E-01 6.11E-02 -1.09E-02 3.27E-01
35 singlet -72.039942 5.81 46847 213.464 8.72E-03 1.30E-01 2.35E-02 -2.09E-01 2.47E-01
36 singlet -72.038337 5.85 47199 211.871 7.05E-03 -3.34E-02 -2.02E-01 -8.34E-02 2.21E-01
37 singlet -72.036998 5.89 47493 210.560 8.40E-04 7.30E-03 5.78E-03 7.57E-02 7.63E-02
38 singlet -72.036565 5.90 47588 210.139 2.41E-02 -2.98E-01 2.62E-01 9.67E-02 4.08E-01
39 singlet -72.036072 5.91 47696 209.663 1.16E-02 1.85E-01 -1.14E-01 -1.82E-01 2.83E-01
40 singlet -72.034721 5.95 47993 208.368 1.50E-02 -7.82E-02 -2.63E-01 -1.65E-01 3.20E-01
41 singlet -72.034478 5.96 48046 208.136 7.74E-02 3.81E-01 6.18E-01 -4.46E-02 7.28E-01
42 singlet -72.034237 5.96 48099 207.907 1.13E-02 6.38E-02 2.71E-01 6.74E-03 2.79E-01
43 singlet -72.033224 5.99 48321 206.950 1.07E-02 -5.97E-02 -1.18E-02 2.63E-01 2.70E-01
44 singlet -72.032732 6.00 48429 206.489 3.00E-02 -3.04E-01 1.19E-01 -3.12E-01 4.52E-01
45 singlet -72.031948 6.03 48601 205.759 3.20E-03 1.23E-01 9.37E-03 -7.90E-02 1.47E-01
46 singlet -72.028069 6.13 49453 202.216 2.72E-02 3.30E-01 -2.50E-01 -9.96E-02 4.26E-01
47 singlet -72.027433 6.15 49592 201.646 8.51E-03 -9.73E-02 -1.02E-01 1.91E-01 2.37E-01
48 singlet -72.025444 6.20 50029 199.888 3.95E-02 -2.87E-01 2.97E-01 2.97E-01 5.10E-01
49 singlet -72.023142 6.27 50534 197.888 6.56E-02 1.42E-01 -4.93E-01 -4.04E-01 6.53E-01
50 singlet -72.021658 6.31 50860 196.622 2.04E-01 4.25E-01 -1.06 -1.46E-01 1.15
51 singlet -72.019430 6.37 51349 194.749 1.26E-02 2.37E-01 1.07E-02 1.57E-01 2.84E-01
52 singlet -72.018807 6.38 51485 194.232 9.98E-03 6.79E-02 -1.62E-01 -1.81E-01 2.52E-01
53 singlet -72.016882 6.44 51908 192.651 2.21E-03 -8.96E-02 6.94E-02 -3.47E-02 1.18E-01
54 singlet -72.016403 6.45 52013 192.261 3.73E-02 3.21E-01 -3.50E-01 -1.01E-01 4.86E-01
55 singlet -72.015757 6.47 52155 191.739 1.33E-01 7.39E-02 -8.70E-01 -2.83E-01 9.18E-01
56 singlet -72.015424 6.48 52228 191.471 2.01E-02 -1.14E-01 3.23E-01 9.46E-02 3.56E-01
57 singlet -72.015232 6.48 52270 191.316 2.62E-03 3.57E-03 -1.08E-01 6.90E-02 1.28E-01
58 singlet -72.014866 6.49 52350 191.023 1.58E-02 1.77E-01 -2.60E-01 -2.55E-02 3.15E-01
59 singlet -72.014483 6.50 52434 190.717 4.63E-02 -2.74E-03 -5.28E-01 -1.08E-01 5.39E-01
60 singlet -72.013499 6.53 52650 189.934 2.52E-02 -3.10E-01 2.24E-01 -1.03E-01 3.96E-01
61 singlet -72.011750 6.58 53034 188.560 2.43E-02 8.61E-03 3.85E-01 4.68E-02 3.88E-01
62 singlet -72.011665 6.58 53053 188.494 4.35E-03 -7.28E-03 -1.63E-01 -1.04E-02 1.64E-01
63 singlet -72.010801 6.60 53242 187.822 7.72E-02 2.03E-01 -5.50E-01 -3.64E-01 6.91E-01
64 singlet -72.009866 6.63 53448 187.101 2.21E-02 3.62E-01 6.70E-02 -2.41E-02 3.69E-01
65 singlet -72.009664 6.63 53492 186.946 4.42E-02 3.41E-02 -5.13E-01 -8.49E-02 5.22E-01
66 singlet -72.008979 6.65 53642 186.422 3.42E-02 1.07E-01 -4.13E-01 -1.67E-01 4.58E-01
67 singlet -72.008685 6.66 53707 186.198 3.92E-02 -5.27E-02 4.87E-01 2.04E-03 4.90E-01
68 singlet -72.008382 6.67 53773 185.968 3.28E-02 -1.78E-02 4.36E-01 9.80E-02 4.48E-01
69 singlet -72.007498 6.69 53967 185.299 9.47E-03 1.41E-01 1.43E-01 -1.31E-01 2.40E-01
70 singlet -72.007418 6.69 53985 185.238 1.93E-03 -8.79E-02 2.53E-02 -5.83E-02 1.08E-01
71 singlet -72.006664 6.71 54150 184.673 1.86E-02 3.28E-01 -2.24E-02 -7.16E-02 3.37E-01
72 singlet -72.006396 6.72 54209 184.472 6.34E-03 1.62E-01 -8.58E-02 6.85E-02 1.96E-01
73 singlet -72.004322 6.78 54664 182.936 8.77E-03 -6.87E-02 -1.06E-01 -1.91E-01 2.29E-01
74 singlet -72.003154 6.81 54921 182.082 1.75E-02 -2.28E-01 -2.27E-01 -3.42E-02 3.24E-01
75 singlet -72.002939 6.82 54968 181.926 4.73E-04 3.57E-02 -1.69E-02 -3.56E-02 5.31E-02
76 singlet -72.002211 6.83 55128 181.399 5.29E-03 -5.70E-02 1.65E-01 2.90E-02 1.77E-01
77 singlet -72.000958 6.87 55403 180.498 1.55E-02 2.40E-01 -1.17E-01 1.44E-01 3.04E-01
78 singlet -72.000481 6.88 55508 180.158 6.09E-02 -2.75E-01 -2.15E-01 -4.88E-01 6.01E-01
79 singlet -72.000200 6.89 55569 179.958 3.81E-02 3.94E-01 4.98E-03 2.64E-01 4.75E-01
80 singlet -71.999667 6.90 55686 179.580 1.25E-03 -3.89E-02 -7.63E-02 -9.46E-03 8.61E-02
81 singlet -71.998947 6.92 55844 179.072 5.81E-03 6.62E-02 -1.42E-01 9.79E-02 1.85E-01
82 singlet -71.997014 6.98 56268 177.722 1.89E-03 9.18E-02 1.04E-02 5.03E-02 1.05E-01
83 singlet -71.996242 7.00 56438 177.188 6.66E-03 -1.63E-01 1.37E-03 -1.09E-01 1.97E-01
84 singlet -71.996019 7.00 56487 177.035 4.20E-02 -3.02E-01 -1.07E-01 -3.77E-01 4.94E-01
85 singlet -71.995679 7.01 56561 176.801 2.70E-02 3.18E-01 4.04E-02 2.32E-01 3.96E-01
86 singlet -71.994808 7.04 56752 176.206 5.03E-03 -8.93E-02 1.07E-01 9.77E-02 1.70E-01
87 singlet -71.994045 7.06 56920 175.687 3.39E-03 1.11E-01 -5.33E-02 -6.58E-02 1.40E-01
88 singlet -71.993647 7.07 57007 175.418 2.62E-02 3.36E-01 7.33E-02 1.81E-01 3.89E-01
89 singlet -71.993231 7.08 57099 175.138 1.88E-03 3.38E-02 9.00E-02 -4.02E-02 1.04E-01
90 singlet -71.992337 7.10 57295 174.538 3.07E-03 7.98E-02 -7.88E-02 7.12E-02 1.32E-01
91 singlet -71.992244 7.11 57315 174.475 1.46E-03 8.19E-02 3.95E-02 -1.18E-02 9.18E-02
92 singlet -71.991899 7.12 57391 174.245 1.97E-03 -7.84E-02 -6.85E-02 -2.17E-02 1.06E-01
93 singlet -71.991291 7.13 57524 173.841 5.33E-03 -1.07E-01 9.54E-02 9.94E-02 1.74E-01
94 singlet -71.990798 7.15 57633 173.515 1.29E-03 8.16E-02 -1.05E-03 2.68E-02 8.59E-02
95 singlet -71.989838 7.17 57843 172.883 1.51E-02 -2.06E-01 1.40E-02 -2.07E-01 2.93E-01
96 singlet -71.989533 7.18 57910 172.682 3.42E-04 -6.40E-03 2.87E-03 -4.35E-02 4.41E-02
97 singlet -71.987953 7.22 58257 171.655 4.94E-03 -4.63E-02 -9.23E-02 1.31E-01 1.67E-01
98 singlet -71.987537 7.23 58348 171.387 1.06E-02 1.90E-01 1.39E-01 6.94E-02 2.45E-01
99 singlet -71.987225 7.24 58417 171.186 5.81E-03 2.00E-05 1.78E-01 2.91E-02 1.80E-01
100 singlet -71.986292 7.27 58622 170.588 1.07E-02 -1.97E-01 -1.44E-01 2.04E-02 2.45E-01
101 singlet -71.985372 7.29 58823 170.002 1.34E-02 2.42E-01 -9.78E-02 8.27E-02 2.73E-01
102 singlet -71.984676 7.31 58976 169.562 4.42E-03 -6.09E-02 -7.53E-02 -1.23E-01 1.57E-01
103 singlet -71.984536 7.32 59007 169.474 2.43E-03 1.12E-01 2.10E-02 -2.38E-02 1.16E-01
104 singlet -71.983348 7.35 59268 168.728 4.46E-03 6.43E-02 2.98E-02 -1.40E-01 1.57E-01
105 singlet -71.983222 7.35 59295 168.649 1.00E-02 1.13E-01 4.15E-03 -2.07E-01 2.36E-01
106 singlet -71.983126 7.35 59316 168.589 1.25E-02 4.97E-02 5.91E-02 -2.51E-01 2.63E-01
107 singlet -71.982039 7.38 59555 167.914 9.26E-03 5.03E-02 -8.80E-02 -2.02E-01 2.26E-01
108 singlet -71.981453 7.40 59684 167.552 3.07E-03 1.17E-01 -3.82E-02 4.10E-02 1.30E-01
109 singlet -71.980986 7.41 59786 167.265 3.53E-03 -2.97E-02 -4.38E-02 -1.29E-01 1.39E-01
110 singlet -71.980258 7.43 59946 166.819 7.39E-03 -1.99E-01 -2.82E-02 3.87E-03 2.01E-01
111 singlet -71.979971 7.44 60009 166.644 1.44E-02 2.06E-01 1.88E-01 2.78E-02 2.81E-01
112 singlet -71.979699 7.45 60069 166.478 1.18E-02 -8.23E-02 1.22E-01 -2.07E-01 2.54E-01
113 singlet -71.979460 7.45 60121 166.333 1.02E-01 -1.37E-01 -6.94E-01 -2.45E-01 7.49E-01
114 singlet -71.978671 7.48 60294 165.855 2.25E-02 2.95E-01 -1.83E-01 -5.01E-02 3.50E-01
115 singlet -71.978368 7.48 60361 165.672 1.79E-02 -3.33E-03 -2.69E-01 -1.60E-01 3.13E-01
116 singlet -71.977949 7.50 60453 165.421 3.50E-03 -1.03E-01 -7.32E-02 -5.49E-02 1.38E-01
117 singlet -71.977732 7.50 60500 165.291 1.55E-03 -4.21E-03 2.71E-02 -8.79E-02 9.20E-02
118 singlet -71.976969 7.52 60668 164.834 1.63E-02 -1.01E-01 2.61E-01 -9.83E-02 2.97E-01
119 singlet -71.976146 7.54 60848 164.345 1.56E-03 5.54E-02 -6.78E-02 2.81E-02 9.20E-02
120 singlet -71.975355 7.57 61022 163.877 1.42E-02 -2.15E-01 -1.04E-01 -1.38E-01 2.76E-01
121 singlet -71.974985 7.58 61103 163.659 8.85E-03 -1.10E-01 1.75E-01 -6.95E-02 2.18E-01
122 singlet -71.974146 7.60 61287 163.168 1.29E-02 2.35E-01 -1.13E-01 -3.73E-02 2.63E-01
123 singlet -71.973914 7.60 61338 163.032 2.32E-04 1.13E-03 1.50E-02 -3.19E-02 3.53E-02
124 singlet -71.973391 7.62 61453 162.728 6.53E-03 -1.50E-01 1.09E-01 -2.10E-02 1.87E-01
125 singlet -71.973046 7.63 61529 162.527 5.85E-03 1.48E-01 -7.00E-02 -6.58E-02 1.77E-01
126 singlet -71.972977 7.63 61544 162.488 6.57E-03 4.56E-02 -5.01E-02 1.74E-01 1.87E-01
127 singlet -71.972331 7.65 61686 162.114 1.36E-02 6.28E-02 2.65E-02 2.60E-01 2.69E-01
128 singlet -71.971820 7.66 61798 161.820 9.31E-03 2.11E-01 -4.82E-02 5.04E-02 2.22E-01
129 singlet -71.971406 7.67 61889 161.582 8.84E-03 -1.40E-01 8.09E-02 -1.44E-01 2.16E-01
130 singlet -71.971288 7.68 61914 161.515 1.33E-03 1.44E-02 6.15E-02 -5.58E-02 8.43E-02
131 singlet -71.971008 7.68 61976 161.354 5.98E-03 -9.24E-02 -5.86E-02 -1.40E-01 1.78E-01
132 singlet -71.970830 7.69 62015 161.253 2.15E-02 -3.11E-01 -1.00E-02 1.30E-01 3.38E-01
133 singlet -71.970704 7.69 62043 161.181 5.86E-03 1.94E-03 -4.05E-02 1.71E-01 1.76E-01
134 singlet -71.970605 7.69 62064 161.125 1.17E-02 9.04E-02 2.28E-01 -4.01E-02 2.49E-01
135 singlet -71.970354 7.70 62119 160.982 1.50E-02 -1.25E-01 -1.44E-01 -2.08E-01 2.82E-01
136 singlet -71.969896 7.71 62220 160.722 1.46E-02 -9.51E-02 6.62E-02 2.52E-01 2.78E-01
137 singlet -71.968875 7.74 62444 160.145 1.33E-02 2.17E-01 9.54E-02 -1.19E-01 2.65E-01
138 singlet -71.968860 7.74 62447 160.137 1.34E-02 -2.38E-01 -1.08E-01 4.78E-02 2.66E-01
139 singlet -71.968006 7.77 62635 159.657 2.00E-02 -3.14E-01 7.41E-02 2.91E-02 3.24E-01
140 singlet -71.967705 7.77 62701 159.489 1.35E-03 -2.70E-02 3.09E-02 -7.36E-02 8.43E-02
141 singlet -71.967395 7.78 62769 159.316 2.56E-02 -2.92E-01 -1.85E-01 1.19E-01 3.66E-01
142 singlet -71.967274 7.79 62796 159.249 9.11E-02 -4.80E-01 -4.95E-01 3.15E-02 6.91E-01
143 singlet -71.966904 7.80 62877 159.043 8.94E-03 -2.01E-01 -5.93E-02 5.04E-02 2.16E-01
144 singlet -71.966765 7.80 62907 158.966 1.60E-02 2.89E-01 -9.23E-03 7.53E-03 2.89E-01
145 singlet -71.966707 7.80 62920 158.934 5.38E-03 7.78E-02 -3.51E-02 -1.44E-01 1.67E-01
146 singlet -71.965673 7.83 63147 158.363 1.33E-02 -2.32E-01 -8.97E-03 1.23E-01 2.63E-01
147 singlet -71.965440 7.84 63198 158.234 4.16E-02 -3.63E-01 -8.89E-03 2.91E-01 4.65E-01
148 singlet -71.965012 7.85 63292 158.000 1.65E-02 -1.49E-01 2.59E-02 -2.51E-01 2.93E-01
149 singlet -71.964482 7.86 63408 157.710 2.34E-02 -1.09E-01 2.49E-01 2.18E-01 3.48E-01
150 singlet -71.964030 7.87 63507 157.463 9.67E-03 -1.95E-01 9.00E-02 6.11E-02 2.23E-01
151 singlet -71.963611 7.89 63599 157.236 7.79E-03 -8.21E-02 -3.68E-02 1.79E-01 2.00E-01
152 singlet -71.963144 7.90 63702 156.983 4.49E-03 1.27E-01 9.76E-03 8.22E-02 1.52E-01
153 singlet -71.962893 7.90 63757 156.847 1.08E-02 -2.34E-01 -1.91E-02 -2.23E-02 2.36E-01
154 singlet -71.962433 7.92 63858 156.599 1.29E-02 1.63E-01 -3.43E-02 1.97E-01 2.58E-01
155 singlet -71.962397 7.92 63866 156.580 2.10E-02 -3.21E-01 5.06E-02 -5.01E-02 3.29E-01
156 singlet -71.962036 7.93 63945 156.386 1.25E-02 -1.19E-01 -1.18E-01 1.90E-01 2.54E-01
157 singlet -71.961710 7.94 64017 156.211 1.53E-02 -2.47E-01 1.21E-01 5.36E-02 2.81E-01
158 singlet -71.960975 7.96 64178 155.818 2.37E-02 -3.81E-02 -3.32E-01 -1.01E-01 3.49E-01
159 singlet -71.960582 7.97 64264 155.609 5.75E-03 -1.01E-01 9.35E-02 1.02E-01 1.71E-01
160 singlet -71.960414 7.97 64301 155.520 4.02E-02 2.61E-01 -3.51E-01 -1.18E-01 4.53E-01
161 singlet -71.960134 7.98 64362 155.372 1.15E-02 -1.01E-01 1.89E-01 1.14E-01 2.43E-01
162 singlet -71.959354 8.00 64534 154.960 1.13E-01 -6.54E-01 3.91E-01 1.40E-02 7.62E-01
163 singlet -71.959258 8.00 64555 154.909 8.76E-03 5.05E-02 1.84E-01 8.88E-02 2.11E-01
164 singlet -71.958585 8.02 64703 154.555 3.57E-02 3.02E-01 6.13E-02 -2.94E-01 4.26E-01
165 singlet -71.957860 8.04 64862 154.176 9.23E-02 -2.64E-01 5.44E-01 3.20E-01 6.84E-01
166 singlet -71.957627 8.05 64913 154.054 6.22E-03 -4.90E-02 -1.70E-01 1.19E-02 1.77E-01
167 singlet -71.957405 8.05 64962 153.939 8.62E-03 1.71E-01 1.13E-01 3.65E-02 2.09E-01
168 singlet -71.957258 8.06 64994 153.863 2.75E-02 -7.47E-02 -3.65E-01 -2.00E-02 3.73E-01
169 singlet -71.956801 8.07 65094 153.625 9.70E-02 -7.09E-02 6.13E-01 3.30E-01 7.00E-01
170 singlet -71.956304 8.08 65203 153.368 6.45E-03 3.73E-02 -4.92E-02 -1.69E-01 1.80E-01
171 singlet -71.956178 8.09 65231 153.303 6.32E-02 -4.74E-01 5.68E-02 3.01E-01 5.64E-01
172 singlet -71.955729 8.10 65329 153.072 1.66E-02 4.22E-02 -1.13E-01 -2.62E-01 2.89E-01
173 singlet -71.955688 8.10 65338 153.051 4.18E-03 5.59E-03 -1.33E-01 -5.57E-02 1.45E-01
174 singlet -71.955584 8.10 65361 152.997 8.99E-03 -6.37E-02 -2.02E-01 -1.67E-02 2.12E-01
175 singlet -71.955113 8.12 65464 152.756 1.13E-03 -2.43E-02 7.05E-02 -1.13E-02 7.54E-02
176 singlet -71.954731 8.13 65548 152.561 1.77E-02 2.63E-01 -7.04E-03 1.40E-01 2.98E-01
177 singlet -71.954526 8.13 65593 152.456 1.35E-02 2.43E-02 -2.38E-01 -1.01E-01 2.60E-01
178 singlet -71.953898 8.15 65731 152.136 9.08E-03 -9.36E-02 1.34E-01 -1.36E-01 2.13E-01
179 singlet -71.953721 8.15 65770 152.046 7.03E-02 -2.93E-01 4.51E-01 2.48E-01 5.93E-01
180 singlet -71.953147 8.17 65896 151.756 4.02E-02 3.43E-01 -2.54E-01 -1.34E-01 4.48E-01
181 singlet -71.952484 8.19 66041 151.422 2.51E-03 2.00E-02 -2.64E-02 1.06E-01 1.11E-01
182 singlet -71.952382 8.19 66064 151.370 6.22E-03 4.12E-02 -1.67E-01 -3.62E-02 1.76E-01
183 singlet -71.952161 8.20 66112 151.259 7.87E-03 -1.62E-01 1.12E-01 -1.42E-02 1.97E-01
184 singlet -71.952078 8.20 66131 151.217 1.91E-02 -1.78E-01 2.50E-01 -2.20E-02 3.08E-01
185 singlet -71.952004 8.20 66147 151.180 3.54E-02 1.93E-02 3.44E-01 -2.39E-01 4.20E-01
186 singlet -71.951429 8.22 66273 150.892 1.05E-02 -1.76E-01 6.49E-04 1.44E-01 2.28E-01
187 singlet -71.950902 8.23 66389 150.630 9.31E-03 -1.05E-01 -1.85E-01 2.45E-02 2.14E-01
188 singlet -71.950812 8.23 66408 150.585 7.53E-03 7.01E-02 1.54E-01 -9.23E-02 1.93E-01
189 singlet -71.950373 8.25 66505 150.367 3.95E-02 -5.36E-02 3.78E-01 2.23E-01 4.42E-01
190 singlet -71.950283 8.25 66525 150.322 5.63E-03 -2.98E-02 5.24E-02 1.55E-01 1.67E-01
191 singlet -71.950092 8.25 66566 150.227 3.80E-02 -3.60E-02 3.04E-01 3.07E-01 4.34E-01
192 singlet -71.949849 8.26 66620 150.107 3.99E-03 -9.97E-02 9.66E-03 -9.84E-02 1.40E-01
193 singlet -71.949602 8.27 66674 149.985 3.40E-02 2.82E-01 -2.81E-01 9.57E-02 4.10E-01
194 singlet -71.949229 8.28 66756 149.801 7.55E-03 5.72E-02 -1.84E-01 -6.99E-04 1.93E-01
195 singlet -71.949114 8.28 66781 149.744 1.17E-02 -4.17E-02 2.21E-01 8.21E-02 2.40E-01
196 singlet -71.948756 8.29 66860 149.568 5.07E-03 1.37E-01 -4.00E-02 -6.78E-02 1.58E-01
197 singlet -71.948427 8.30 66932 149.407 1.63E-02 2.07E-01 -1.86E-01 -4.90E-02 2.83E-01
198 singlet -71.947907 8.31 67046 149.153 4.60E-03 1.22E-01 -8.40E-02 -2.48E-02 1.50E-01
199 singlet -71.947636 8.32 67105 149.021 5.25E-03 -6.98E-02 6.62E-02 -1.28E-01 1.60E-01
200 singlet -71.947395 8.33 67158 148.903 1.13E-02 4.51E-02 2.26E-01 -4.51E-02 2.35E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.69Osc. strength : 1.36E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2037 101a -2.3345 16.74
97a -7.2037 102a -2.1157 2.55
97a -7.2037 103a -2.0514 1.61
97a -7.2037 104a -1.6626 7.7
97a -7.2037 105a -1.5929 3.18
98a -7.1761 101a -2.3345 16.05
98a -7.1761 102a -2.1157 3.53
98a -7.1761 103a -2.0514 3.09
98a -7.1761 104a -1.6626 7.72
98a -7.1761 105a -1.5929 6.3

2 singlet∆E (eV): 3.71Osc. strength : 3.94E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.1761 101a -2.3345 25.54
98a -7.1761 103a -2.0514 3.22
98a -7.1761 104a -1.6626 2.69
98a -7.1761 105a -1.5929 7.52
99a -7.1570 101a -2.3345 28.33
99a -7.1570 103a -2.0514 9.23
99a -7.1570 104a -1.6626 1.25
99a -7.1570 105a -1.5929 20.01

3 singlet∆E (eV): 3.96Osc. strength : 7.37E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.0259 101a -2.3345 9.35
95a -8.0259 102a -2.1157 72.28
95a -8.0259 103a -2.0514 14.11

4 singlet∆E (eV): 4.01Osc. strength : 1.56E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4235 103a -2.0514 1.61
97a -7.2037 101a -2.3345 6.72
100a -7.0811 101a -2.3345 81.6
100a -7.0811 103a -2.0514 2.41
100a -7.0811 104a -1.6626 1.71

5 singlet∆E (eV): 4.07Osc. strength : 1.61E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4235 103a -2.0514 1.67
97a -7.2037 101a -2.3345 44
97a -7.2037 102a -2.1157 2.68
97a -7.2037 103a -2.0514 1.26
98a -7.1761 101a -2.3345 21.24
98a -7.1761 102a -2.1157 1.42
98a -7.1761 104a -1.6626 1.96
99a -7.1570 101a -2.3345 15.58
99a -7.1570 104a -1.6626 1.68
100a -7.0811 101a -2.3345 2.2

6 singlet∆E (eV): 4.16Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4235 101a -2.3345 11.96
96a -7.4235 104a -1.6626 1.17
97a -7.2037 101a -2.3345 1.09
97a -7.2037 104a -1.6626 6.28
98a -7.1761 104a -1.6626 3.54
99a -7.1570 104a -1.6626 1.23
100a -7.0811 102a -2.1157 18.92
100a -7.0811 103a -2.0514 46.66
100a -7.0811 105a -1.5929 2.06

7 singlet∆E (eV): 4.20Osc. strength : 8.47E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4235 101a -2.3345 5.38
97a -7.2037 101a -2.3345 5.07
97a -7.2037 104a -1.6626 5.94
97a -7.2037 105a -1.5929 1.53
98a -7.1761 101a -2.3345 4.06
98a -7.1761 102a -2.1157 1.19
98a -7.1761 103a -2.0514 1.38
98a -7.1761 104a -1.6626 21.38
99a -7.1570 102a -2.1157 4.29
99a -7.1570 103a -2.0514 23.24

8 singlet∆E (eV): 4.21Osc. strength : 4.61E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4235 101a -2.3345 1.57
97a -7.2037 101a -2.3345 4.95
97a -7.2037 102a -2.1157 1.25
97a -7.2037 103a -2.0514 1.58
97a -7.2037 104a -1.6626 5.58
98a -7.1761 102a -2.1157 2.88
98a -7.1761 103a -2.0514 16.31
98a -7.1761 105a -1.5929 16.89
99a -7.1570 101a -2.3345 6.49
99a -7.1570 103a -2.0514 5.39

9 singlet∆E (eV): 4.29Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4235 101a -2.3345 9.47
96a -7.4235 103a -2.0514 1.69
97a -7.2037 102a -2.1157 9.67
97a -7.2037 103a -2.0514 37.21
97a -7.2037 104a -1.6626 2.54
98a -7.1761 101a -2.3345 4.45
98a -7.1761 102a -2.1157 2.56
98a -7.1761 103a -2.0514 13.26
99a -7.1570 102a -2.1157 1.36
99a -7.1570 103a -2.0514 5.02

10 singlet∆E (eV): 4.41Osc. strength : 2.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4235 101a -2.3345 3.6
96a -7.4235 103a -2.0514 3.22
97a -7.2037 102a -2.1157 1.88
98a -7.1761 102a -2.1157 2.58
99a -7.1570 102a -2.1157 2.77
100a -7.0811 101a -2.3345 2.67
100a -7.0811 102a -2.1157 67.33
100a -7.0811 103a -2.0514 11.13

11 singlet∆E (eV): 4.42Osc. strength : 4.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4235 101a -2.3345 54.12
97a -7.2037 101a -2.3345 3.01
97a -7.2037 102a -2.1157 3.72
97a -7.2037 103a -2.0514 5.43
98a -7.1761 103a -2.0514 2.73
99a -7.1570 103a -2.0514 3.04
100a -7.0811 103a -2.0514 21.69

12 singlet∆E (eV): 4.50Osc. strength : 4.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2037 103a -2.0514 1.11
98a -7.1761 101a -2.3345 14.28
98a -7.1761 102a -2.1157 3.44
98a -7.1761 103a -2.0514 13.11
98a -7.1761 104a -1.6626 1.39
98a -7.1761 105a -1.5929 2.03
99a -7.1570 101a -2.3345 19.02
99a -7.1570 102a -2.1157 9.38
99a -7.1570 103a -2.0514 28.66
99a -7.1570 105a -1.5929 5.02

13 singlet∆E (eV): 4.51Osc. strength : 2.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4235 101a -2.3345 1.12
96a -7.4235 102a -2.1157 3.6
96a -7.4235 103a -2.0514 7.45
97a -7.2037 101a -2.3345 12.84
97a -7.2037 102a -2.1157 8.13
97a -7.2037 103a -2.0514 14.49
98a -7.1761 101a -2.3345 4.98
98a -7.1761 102a -2.1157 12.7
98a -7.1761 103a -2.0514 13.12
98a -7.1761 104a -1.6626 1.8

14 singlet∆E (eV): 4.54Osc. strength : 8.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4235 102a -2.1157 19.67
96a -7.4235 103a -2.0514 49.19
97a -7.2037 102a -2.1157 1.78
97a -7.2037 103a -2.0514 1.82
98a -7.1761 101a -2.3345 5.31
98a -7.1761 102a -2.1157 1.75
98a -7.1761 103a -2.0514 1.56
99a -7.1570 101a -2.3345 2.29
99a -7.1570 102a -2.1157 1.61
100a -7.0811 101a -2.3345 1.85

15 singlet∆E (eV): 4.58Osc. strength : 7.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.1761 102a -2.1157 20.82
98a -7.1761 103a -2.0514 1.43
99a -7.1570 102a -2.1157 61.46
99a -7.1570 103a -2.0514 13.36

16 singlet∆E (eV): 4.63Osc. strength : 2.20E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4235 102a -2.1157 6.77
96a -7.4235 103a -2.0514 3.1
97a -7.2037 102a -2.1157 16.92
97a -7.2037 103a -2.0514 3.21
98a -7.1761 102a -2.1157 29.93
98a -7.1761 103a -2.0514 17.74
99a -7.1570 102a -2.1157 5.82
99a -7.1570 103a -2.0514 4.94
100a -7.0811 102a -2.1157 2.47
100a -7.0811 105a -1.5929 2.22

17 singlet∆E (eV): 4.66Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4235 102a -2.1157 2.73
97a -7.2037 102a -2.1157 38.19
97a -7.2037 103a -2.0514 26.56
98a -7.1761 102a -2.1157 12.81
98a -7.1761 103a -2.0514 10.69
99a -7.1570 102a -2.1157 2.54
99a -7.1570 103a -2.0514 3.13

18 singlet∆E (eV): 4.79Osc. strength : 1.37E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4235 103a -2.0514 5.27
96a -7.4235 104a -1.6626 2.07
97a -7.2037 104a -1.6626 12.24
100a -7.0811 104a -1.6626 76.07

19 singlet∆E (eV): 4.84Osc. strength : 8.34E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4235 102a -2.1157 42.1
96a -7.4235 103a -2.0514 5.13
97a -7.2037 102a -2.1157 1.14
97a -7.2037 103a -2.0514 1.61
97a -7.2037 104a -1.6626 21.21
98a -7.1761 104a -1.6626 8.87
99a -7.1570 104a -1.6626 7.66
100a -7.0811 104a -1.6626 3.82

20 singlet∆E (eV): 4.85Osc. strength : 3.05E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4235 102a -2.1157 10.53
96a -7.4235 103a -2.0514 14.74
96a -7.4235 104a -1.6626 1.05
97a -7.2037 102a -2.1157 1.51
97a -7.2037 104a -1.6626 14.68
97a -7.2037 105a -1.5929 4.11
98a -7.1761 104a -1.6626 4.35
99a -7.1570 104a -1.6626 5.11
100a -7.0811 104a -1.6626 1.42
100a -7.0811 105a -1.5929 36.93

21 singlet∆E (eV): 4.95Osc. strength : 6.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4235 102a -2.1157 4.54
96a -7.4235 103a -2.0514 2.28
96a -7.4235 104a -1.6626 3.26
96a -7.4235 105a -1.5929 1.9
97a -7.2037 102a -2.1157 1.83
97a -7.2037 104a -1.6626 3.77
97a -7.2037 105a -1.5929 28.27
98a -7.1761 104a -1.6626 5.18
98a -7.1761 105a -1.5929 16.68
99a -7.1570 104a -1.6626 3.11

22 singlet∆E (eV): 5.05Osc. strength : 2.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4235 102a -2.1157 1.73
96a -7.4235 104a -1.6626 13.99
97a -7.2037 105a -1.5929 13.88
98a -7.1761 104a -1.6626 2.9
98a -7.1761 105a -1.5929 1.76
99a -7.1570 104a -1.6626 18.07
99a -7.1570 105a -1.5929 17.13
100a -7.0811 105a -1.5929 24.76

23 singlet∆E (eV): 5.06Osc. strength : 6.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4235 104a -1.6626 3.76
97a -7.2037 104a -1.6626 1.03
97a -7.2037 105a -1.5929 5.8
98a -7.1761 104a -1.6626 27.95
98a -7.1761 105a -1.5929 16
99a -7.1570 104a -1.6626 30.7
99a -7.1570 105a -1.5929 3.06
100a -7.0811 105a -1.5929 7.61

24 singlet∆E (eV): 5.12Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2037 104a -1.6626 9.92
97a -7.2037 105a -1.5929 37.73
98a -7.1761 104a -1.6626 5.88
98a -7.1761 105a -1.5929 28.82
99a -7.1570 104a -1.6626 1.94
99a -7.1570 105a -1.5929 12.95

25 singlet∆E (eV): 5.17Osc. strength : 3.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.0259 101a -2.3345 72.73
95a -8.0259 102a -2.1157 4.32
95a -8.0259 103a -2.0514 4.87
96a -7.4235 104a -1.6626 13.65

26 singlet∆E (eV): 5.20Osc. strength : 8.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.5867 101a -2.3345 1.74
95a -8.0259 101a -2.3345 13.69
95a -8.0259 103a -2.0514 1.95
96a -7.4235 101a -2.3345 3.35
96a -7.4235 104a -1.6626 48.06
96a -7.4235 105a -1.5929 11.37
97a -7.2037 102a -2.1157 1.78
97a -7.2037 104a -1.6626 2.22
97a -7.2037 105a -1.5929 1.2
100a -7.0811 105a -1.5929 4.08

27 singlet∆E (eV): 5.24Osc. strength : 2.69E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.5867 101a -2.3345 2.57
95a -8.0259 101a -2.3345 1.04
96a -7.4235 101a -2.3345 1.8
96a -7.4235 104a -1.6626 6.2
96a -7.4235 105a -1.5929 77.07
100a -7.0811 105a -1.5929 1.3

28 singlet∆E (eV): 5.42Osc. strength : 1.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.0259 101a -2.3345 1.97
95a -8.0259 102a -2.1157 19.4
95a -8.0259 103a -2.0514 77.57

29 singlet∆E (eV): 5.48Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.4506 103a -2.0514 2.19
91a -9.3512 101a -2.3345 2.61
91a -9.3512 103a -2.0514 1.27
94a -8.5867 101a -2.3345 78.75
96a -7.4235 105a -1.5929 3.5

30 singlet∆E (eV): 5.57Osc. strength : 1.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.4506 101a -2.3345 11.73
90a -9.4506 102a -2.1157 2.56
90a -9.4506 103a -2.0514 2.61
90a -9.4506 104a -1.6626 4.61
91a -9.3512 102a -2.1157 1.77
91a -9.3512 103a -2.0514 7.96
92a -8.8811 101a -2.3345 1.3
93a -8.7373 101a -2.3345 58.99
93a -8.7373 102a -2.1157 1.68

31 singlet∆E (eV): 5.57Osc. strength : 7.56E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.4506 101a -2.3345 3.6
90a -9.4506 103a -2.0514 3.3
91a -9.3512 101a -2.3345 23.64
91a -9.3512 102a -2.1157 1.69
91a -9.3512 103a -2.0514 32.49
91a -9.3512 104a -1.6626 4.69
91a -9.3512 105a -1.5929 5.81
92a -8.8811 101a -2.3345 1.46
93a -8.7373 101a -2.3345 8.81
94a -8.5867 101a -2.3345 4.36

32 singlet∆E (eV): 5.61Osc. strength : 8.41E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.4506 101a -2.3345 11.5
90a -9.4506 102a -2.1157 6.3
90a -9.4506 103a -2.0514 12.77
90a -9.4506 104a -1.6626 5.28
91a -9.3512 101a -2.3345 10.97
91a -9.3512 104a -1.6626 3.15
92a -8.8811 101a -2.3345 10.88
93a -8.7373 101a -2.3345 20.49
93a -8.7373 103a -2.0514 1.65
94a -8.5867 101a -2.3345 2.26

33 singlet∆E (eV): 5.76Osc. strength : 3.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.4506 101a -2.3345 4.68
90a -9.4506 103a -2.0514 2.44
90a -9.4506 104a -1.6626 2.84
91a -9.3512 103a -2.0514 3.24
92a -8.8811 101a -2.3345 36.32
93a -8.7373 101a -2.3345 5.43
93a -8.7373 102a -2.1157 1.74
94a -8.5867 102a -2.1157 11.43
94a -8.5867 103a -2.0514 24.62

34 singlet∆E (eV): 5.77Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.8811 101a -2.3345 33.38
93a -8.7373 102a -2.1157 3.9
93a -8.7373 104a -1.6626 1.5
94a -8.5867 102a -2.1157 41.68
94a -8.5867 103a -2.0514 9.44

35 singlet∆E (eV): 5.81Osc. strength : 8.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.8811 101a -2.3345 10.39
92a -8.8811 102a -2.1157 2.18
93a -8.7373 102a -2.1157 10.57
94a -8.5867 102a -2.1157 25.05
94a -8.5867 103a -2.0514 41.88

36 singlet∆E (eV): 5.85Osc. strength : 7.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.4506 101a -2.3345 1.27
92a -8.8811 103a -2.0514 1.47
93a -8.7373 102a -2.1157 53.52
93a -8.7373 103a -2.0514 16.81
93a -8.7373 105a -1.5929 1.25
94a -8.5867 102a -2.1157 8.36
94a -8.5867 103a -2.0514 5.13
94a -8.5867 104a -1.6626 3.09

37 singlet∆E (eV): 5.89Osc. strength : 8.40E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.0259 104a -1.6626 83.77
95a -8.0259 105a -1.5929 14.92

38 singlet∆E (eV): 5.90Osc. strength : 2.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.8811 102a -2.1157 12.78
93a -8.7373 102a -2.1157 6.74
93a -8.7373 103a -2.0514 52.66
93a -8.7373 105a -1.5929 1.81
94a -8.5867 102a -2.1157 5.03
94a -8.5867 103a -2.0514 4.12
94a -8.5867 104a -1.6626 4.53
100a -7.0811 106a -0.3565 1.98

39 singlet∆E (eV): 5.91Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7373 103a -2.0514 1.12
96a -7.4235 107a -0.0933 4.04
96a -7.4235 108a 0.0869 1.06
97a -7.2037 106a -0.3565 2
97a -7.2037 107a -0.0933 3.84
97a -7.2037 108a 0.0869 1.19
100a -7.0811 106a -0.3565 75.01
100a -7.0811 107a -0.0933 4.87
100a -7.0811 109a 0.2103 1.27

40 singlet∆E (eV): 5.95Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2037 106a -0.3565 2.55
98a -7.1761 106a -0.3565 1.85
98a -7.1761 107a -0.0933 15.34
98a -7.1761 108a 0.0869 4.42
98a -7.1761 109a 0.2103 1.33
99a -7.1570 106a -0.3565 49.5
99a -7.1570 107a -0.0933 10.82
99a -7.1570 109a 0.2103 6.14

41 singlet∆E (eV): 5.96Osc. strength : 7.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.0259 104a -1.6626 1.02
95a -8.0259 105a -1.5929 7.71
97a -7.2037 106a -0.3565 10.76
97a -7.2037 107a -0.0933 2.98
97a -7.2037 108a 0.0869 2.99
98a -7.1761 106a -0.3565 40.78
98a -7.1761 108a 0.0869 3.12
98a -7.1761 109a 0.2103 2.73
99a -7.1570 106a -0.3565 1.16
99a -7.1570 107a -0.0933 10.66

42 singlet∆E (eV): 5.96Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.0259 104a -1.6626 13.9
95a -8.0259 105a -1.5929 76.09
98a -7.1761 106a -0.3565 4.49
99a -7.1570 107a -0.0933 1.19

43 singlet∆E (eV): 5.99Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.4506 101a -2.3345 1.6
92a -8.8811 102a -2.1157 52.5
92a -8.8811 103a -2.0514 14.24
93a -8.7373 102a -2.1157 5.43
93a -8.7373 103a -2.0514 10.48
97a -7.2037 106a -0.3565 5.49

44 singlet∆E (eV): 6.00Osc. strength : 3.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.8811 102a -2.1157 3.82
92a -8.8811 103a -2.0514 6.53
96a -7.4235 106a -0.3565 7
96a -7.4235 109a 0.2103 1.79
97a -7.2037 106a -0.3565 34.25
97a -7.2037 107a -0.0933 1.25
97a -7.2037 108a 0.0869 1.7
98a -7.1761 106a -0.3565 9.65
99a -7.1570 106a -0.3565 5.09
99a -7.1570 107a -0.0933 1.47

45 singlet∆E (eV): 6.03Osc. strength : 3.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.4506 101a -2.3345 1.21
91a -9.3512 101a -2.3345 1.43
92a -8.8811 102a -2.1157 13.14
92a -8.8811 103a -2.0514 62.76
93a -8.7373 102a -2.1157 9.15
93a -8.7373 103a -2.0514 1.51
94a -8.5867 104a -1.6626 2.35
100a -7.0811 107a -0.0933 1.75

46 singlet∆E (eV): 6.13Osc. strength : 2.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.4506 101a -2.3345 7.59
90a -9.4506 102a -2.1157 2.25
90a -9.4506 103a -2.0514 3.4
90a -9.4506 105a -1.5929 1.96
91a -9.3512 101a -2.3345 47.26
91a -9.3512 102a -2.1157 6.56
91a -9.3512 103a -2.0514 10.51
91a -9.3512 104a -1.6626 3.08
91a -9.3512 105a -1.5929 9.41
93a -8.7373 104a -1.6626 1.39

47 singlet∆E (eV): 6.15Osc. strength : 8.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.8811 102a -2.1157 1.05
96a -7.4235 106a -0.3565 29.41
96a -7.4235 107a -0.0933 2.26
97a -7.2037 106a -0.3565 13.38
97a -7.2037 109a 0.2103 3.78
98a -7.1761 106a -0.3565 4.13
98a -7.1761 107a -0.0933 2.87
99a -7.1570 106a -0.3565 2.77
99a -7.1570 107a -0.0933 1.69
100a -7.0811 106a -0.3565 5.14

48 singlet∆E (eV): 6.20Osc. strength : 3.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.4506 101a -2.3345 40.02
90a -9.4506 103a -2.0514 16.47
90a -9.4506 104a -1.6626 9.55
90a -9.4506 105a -1.5929 2.76
91a -9.3512 101a -2.3345 3.36
91a -9.3512 103a -2.0514 3.09
91a -9.3512 104a -1.6626 3.1
92a -8.8811 104a -1.6626 5.25
94a -8.5867 104a -1.6626 5.75
94a -8.5867 105a -1.5929 3.42

49 singlet∆E (eV): 6.27Osc. strength : 6.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.4506 101a -2.3345 9.07
90a -9.4506 102a -2.1157 2.63
90a -9.4506 104a -1.6626 1.11
92a -8.8811 101a -2.3345 1.08
92a -8.8811 103a -2.0514 2.57
93a -8.7373 105a -1.5929 1.88
94a -8.5867 104a -1.6626 37.32
94a -8.5867 105a -1.5929 31.11
97a -7.2037 106a -0.3565 1.29

50 singlet∆E (eV): 6.31Osc. strength : 2.04E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.5087 101a -2.3345 1.05
91a -9.3512 101a -2.3345 2.41
92a -8.8811 103a -2.0514 1.34
92a -8.8811 105a -1.5929 1
93a -8.7373 103a -2.0514 2.73
93a -8.7373 104a -1.6626 5.26
93a -8.7373 105a -1.5929 1.57
94a -8.5867 104a -1.6626 31.43
94a -8.5867 105a -1.5929 42.35

51 singlet∆E (eV): 6.37Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4235 106a -0.3565 8.06
97a -7.2037 107a -0.0933 13.92
97a -7.2037 108a 0.0869 1.22
97a -7.2037 109a 0.2103 1.82
98a -7.1761 107a -0.0933 3.09
99a -7.1570 107a -0.0933 2.28
100a -7.0811 106a -0.3565 8.02
100a -7.0811 107a -0.0933 40.64
100a -7.0811 108a 0.0869 7
100a -7.0811 110a 0.3257 1.2

52 singlet∆E (eV): 6.38Osc. strength : 9.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.4506 103a -2.0514 2.54
93a -8.7373 104a -1.6626 79.01
94a -8.5867 105a -1.5929 10.36

53 singlet∆E (eV): 6.44Osc. strength : 2.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.4506 101a -2.3345 2.45
90a -9.4506 102a -2.1157 10.1
90a -9.4506 103a -2.0514 3.9
90a -9.4506 104a -1.6626 12.13
91a -9.3512 102a -2.1157 8.57
91a -9.3512 103a -2.0514 4.96
91a -9.3512 105a -1.5929 6.8
92a -8.8811 104a -1.6626 34.13
93a -8.7373 104a -1.6626 1.09
93a -8.7373 105a -1.5929 5.4

54 singlet∆E (eV): 6.45Osc. strength : 3.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.4506 102a -2.1157 4.23
91a -9.3512 102a -2.1157 3.29
92a -8.8811 104a -1.6626 2.97
92a -8.8811 105a -1.5929 1.69
93a -8.7373 105a -1.5929 15.83
98a -7.1761 106a -0.3565 14.38
98a -7.1761 107a -0.0933 4.47
98a -7.1761 109a 0.2103 1.2
99a -7.1570 106a -0.3565 16.2
99a -7.1570 107a -0.0933 18.04

55 singlet∆E (eV): 6.47Osc. strength : 1.33E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.4506 102a -2.1157 1.38
91a -9.3512 101a -2.3345 1.44
91a -9.3512 102a -2.1157 2.64
91a -9.3512 103a -2.0514 2.96
92a -8.8811 105a -1.5929 1.45
93a -8.7373 105a -1.5929 37.75
97a -7.2037 106a -0.3565 1.38
97a -7.2037 108a 0.0869 1.18
98a -7.1761 106a -0.3565 1.23
98a -7.1761 107a -0.0933 9.89

56 singlet∆E (eV): 6.48Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.4506 102a -2.1157 1.29
91a -9.3512 103a -2.0514 1.14
93a -8.7373 105a -1.5929 3.36
96a -7.4235 107a -0.0933 5.53
96a -7.4235 108a 0.0869 3.32
97a -7.2037 106a -0.3565 7.66
97a -7.2037 107a -0.0933 2.29
97a -7.2037 108a 0.0869 16.04
97a -7.2037 110a 0.3257 1.6
97a -7.2037 112a 0.5339 1.99

57 singlet∆E (eV): 6.48Osc. strength : 2.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.3512 103a -2.0514 1.36
91a -9.3512 104a -1.6626 1.69
91a -9.3512 105a -1.5929 2.99
96a -7.4235 106a -0.3565 2.96
96a -7.4235 107a -0.0933 2.21
96a -7.4235 108a 0.0869 1.04
97a -7.2037 106a -0.3565 4.03
97a -7.2037 107a -0.0933 17.3
97a -7.2037 112a 0.5339 1.03
98a -7.1761 107a -0.0933 4.54

58 singlet∆E (eV): 6.49Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.4506 102a -2.1157 5.37
90a -9.4506 103a -2.0514 5.37
90a -9.4506 105a -1.5929 3.73
91a -9.3512 102a -2.1157 12.52
91a -9.3512 103a -2.0514 4.99
91a -9.3512 104a -1.6626 12.34
91a -9.3512 105a -1.5929 26.04
92a -8.8811 104a -1.6626 1.39
93a -8.7373 105a -1.5929 6.39
94a -8.5867 105a -1.5929 1.63

59 singlet∆E (eV): 6.50Osc. strength : 4.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.4506 102a -2.1157 5.89
90a -9.4506 105a -1.5929 1.02
91a -9.3512 103a -2.0514 2.16
91a -9.3512 104a -1.6626 2.93
91a -9.3512 105a -1.5929 3.1
97a -7.2037 106a -0.3565 7.68
97a -7.2037 107a -0.0933 12.82
97a -7.2037 108a 0.0869 1.59
97a -7.2037 109a 0.2103 1.49
98a -7.1761 106a -0.3565 14.41

60 singlet∆E (eV): 6.53Osc. strength : 2.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.4506 103a -2.0514 1.3
92a -8.8811 102a -2.1157 1.04
93a -8.7373 105a -1.5929 1.44
96a -7.4235 106a -0.3565 33.97
96a -7.4235 107a -0.0933 2.25
96a -7.4235 109a 0.2103 1.51
96a -7.4235 110a 0.3257 1.11
97a -7.2037 107a -0.0933 3.24
98a -7.1761 107a -0.0933 10.42
99a -7.1570 107a -0.0933 3.47

61 singlet∆E (eV): 6.58Osc. strength : 2.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.4506 102a -2.1157 9.4
90a -9.4506 103a -2.0514 5.79
91a -9.3512 102a -2.1157 15.12
91a -9.3512 103a -2.0514 4.7
92a -8.8811 104a -1.6626 8.63
93a -8.7373 105a -1.5929 3.1
97a -7.2037 107a -0.0933 10.64
97a -7.2037 108a 0.0869 6.89
98a -7.1761 107a -0.0933 10.33
98a -7.1761 108a 0.0869 1.52

62 singlet∆E (eV): 6.58Osc. strength : 4.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.4506 103a -2.0514 21.17
90a -9.4506 104a -1.6626 27.74
90a -9.4506 105a -1.5929 2.89
91a -9.3512 102a -2.1157 1.61
91a -9.3512 103a -2.0514 4.2
91a -9.3512 104a -1.6626 5.51
91a -9.3512 105a -1.5929 2.52
92a -8.8811 104a -1.6626 18.12
93a -8.7373 104a -1.6626 2.74
93a -8.7373 105a -1.5929 1.04

63 singlet∆E (eV): 6.60Osc. strength : 7.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.4506 102a -2.1157 1.33
90a -9.4506 104a -1.6626 2.09
91a -9.3512 102a -2.1157 8.34
91a -9.3512 103a -2.0514 1.31
92a -8.8811 104a -1.6626 18.74
92a -8.8811 105a -1.5929 5.39
93a -8.7373 105a -1.5929 4.02
96a -7.4235 106a -0.3565 2.31
96a -7.4235 107a -0.0933 1.41
97a -7.2037 107a -0.0933 11.85

64 singlet∆E (eV): 6.63Osc. strength : 2.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.4506 102a -2.1157 5.68
90a -9.4506 103a -2.0514 1.71
91a -9.3512 102a -2.1157 10.66
91a -9.3512 103a -2.0514 3.67
92a -8.8811 105a -1.5929 1.1
96a -7.4235 106a -0.3565 3.49
96a -7.4235 107a -0.0933 5.09
97a -7.2037 108a 0.0869 18.05
97a -7.2037 109a 0.2103 2.92
98a -7.1761 107a -0.0933 2.64

65 singlet∆E (eV): 6.63Osc. strength : 4.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.4506 102a -2.1157 1.53
90a -9.4506 103a -2.0514 1.38
92a -8.8811 105a -1.5929 6.64
93a -8.7373 105a -1.5929 2.77
97a -7.2037 108a 0.0869 7.49
97a -7.2037 109a 0.2103 1.14
98a -7.1761 107a -0.0933 4.8
98a -7.1761 108a 0.0869 10.94
98a -7.1761 109a 0.2103 2.57
98a -7.1761 111a 0.4979 3.34

66 singlet∆E (eV): 6.65Osc. strength : 3.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.4506 102a -2.1157 19.67
90a -9.4506 103a -2.0514 3.7
90a -9.4506 104a -1.6626 2.02
91a -9.3512 102a -2.1157 3.88
91a -9.3512 103a -2.0514 1.39
92a -8.8811 104a -1.6626 2.95
92a -8.8811 105a -1.5929 34.56
93a -8.7373 105a -1.5929 1.9
96a -7.4235 107a -0.0933 2.18
97a -7.2037 108a 0.0869 7.01

67 singlet∆E (eV): 6.66Osc. strength : 3.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.3512 102a -2.1157 5.3
91a -9.3512 103a -2.0514 1.38
92a -8.8811 105a -1.5929 23.49
96a -7.4235 106a -0.3565 2.16
96a -7.4235 107a -0.0933 6.04
96a -7.4235 111a 0.4979 1.42
97a -7.2037 107a -0.0933 1.6
97a -7.2037 109a 0.2103 3.61
98a -7.1761 111a 0.4979 1.72
99a -7.1570 108a 0.0869 3.78

68 singlet∆E (eV): 6.67Osc. strength : 3.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.4506 102a -2.1157 5.45
90a -9.4506 103a -2.0514 3.07
91a -9.3512 102a -2.1157 11.25
91a -9.3512 103a -2.0514 3.64
91a -9.3512 104a -1.6626 1.12
91a -9.3512 105a -1.5929 1.59
92a -8.8811 105a -1.5929 17.81
96a -7.4235 106a -0.3565 1.6
96a -7.4235 107a -0.0933 2.12
97a -7.2037 109a 0.2103 7.54

69 singlet∆E (eV): 6.69Osc. strength : 9.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.4506 102a -2.1157 1.83
96a -7.4235 107a -0.0933 16.64
96a -7.4235 109a 0.2103 2.94
96a -7.4235 111a 0.4979 1.04
96a -7.4235 115a 0.8045 1.02
97a -7.2037 108a 0.0869 1.09
97a -7.2037 109a 0.2103 4.22
97a -7.2037 111a 0.4979 1.54
98a -7.1761 109a 0.2103 4.64
98a -7.1761 115a 0.8045 1.41

70 singlet∆E (eV): 6.69Osc. strength : 1.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.1761 107a -0.0933 1.07
98a -7.1761 108a 0.0869 5.1
98a -7.1761 110a 0.3257 2.84
98a -7.1761 111a 0.4979 1.54
98a -7.1761 114a 0.6916 1.8
98a -7.1761 115a 0.8045 9.29
98a -7.1761 116a 0.8271 10.72
99a -7.1570 107a -0.0933 1.45
99a -7.1570 108a 0.0869 6.93
99a -7.1570 110a 0.3257 6.71

71 singlet∆E (eV): 6.71Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4235 107a -0.0933 16.83
96a -7.4235 108a 0.0869 5.19
96a -7.4235 109a 0.2103 3.97
97a -7.2037 107a -0.0933 3.12
97a -7.2037 108a 0.0869 1.94
97a -7.2037 109a 0.2103 8.57
97a -7.2037 111a 0.4979 1.45
97a -7.2037 115a 0.8045 3.91
97a -7.2037 116a 0.8271 3.48
98a -7.1761 108a 0.0869 1.66

72 singlet∆E (eV): 6.72Osc. strength : 6.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4235 107a -0.0933 12.04
96a -7.4235 108a 0.0869 2.07
97a -7.2037 108a 0.0869 3.07
97a -7.2037 110a 0.3257 1.11
97a -7.2037 113a 0.6423 4.6
97a -7.2037 114a 0.6916 2.77
97a -7.2037 115a 0.8045 8.89
97a -7.2037 116a 0.8271 6.87
98a -7.1761 107a -0.0933 1.89
98a -7.1761 109a 0.2103 2.6

73 singlet∆E (eV): 6.78Osc. strength : 8.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4235 107a -0.0933 3.73
96a -7.4235 108a 0.0869 6.61
96a -7.4235 109a 0.2103 6.11
96a -7.4235 112a 0.5339 1.17
96a -7.4235 114a 0.6916 1.1
96a -7.4235 115a 0.8045 1.58
96a -7.4235 116a 0.8271 2.58
97a -7.2037 107a -0.0933 1.85
97a -7.2037 109a 0.2103 4.92
97a -7.2037 110a 0.3257 1.44

74 singlet∆E (eV): 6.81Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4235 108a 0.0869 4.1
96a -7.4235 110a 0.3257 4.86
96a -7.4235 116a 0.8271 2.77
97a -7.2037 108a 0.0869 1.48
97a -7.2037 109a 0.2103 1.94
97a -7.2037 110a 0.3257 7.9
98a -7.1761 108a 0.0869 1.26
98a -7.1761 109a 0.2103 1.88
98a -7.1761 110a 0.3257 6.22
99a -7.1570 107a -0.0933 1.73

75 singlet∆E (eV): 6.82Osc. strength : 4.73E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4235 110a 0.3257 1.81
96a -7.4235 116a 0.8271 1.27
97a -7.2037 109a 0.2103 4.11
97a -7.2037 110a 0.3257 3.63
98a -7.1761 107a -0.0933 1.61
98a -7.1761 108a 0.0869 14.69
98a -7.1761 109a 0.2103 10.76
98a -7.1761 112a 0.5339 1.05
99a -7.1570 108a 0.0869 14.53
99a -7.1570 109a 0.2103 17.9

76 singlet∆E (eV): 6.83Osc. strength : 5.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4235 107a -0.0933 1.52
97a -7.2037 107a -0.0933 1.17
97a -7.2037 108a 0.0869 4.27
97a -7.2037 109a 0.2103 22.78
97a -7.2037 112a 0.5339 3.19
97a -7.2037 113a 0.6423 1.8
97a -7.2037 115a 0.8045 2.78
97a -7.2037 116a 0.8271 2.79
98a -7.1761 107a -0.0933 1.16
98a -7.1761 109a 0.2103 22.13

77 singlet∆E (eV): 6.87Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4235 108a 0.0869 7.77
96a -7.4235 109a 0.2103 1.42
97a -7.2037 110a 0.3257 2.01
98a -7.1761 110a 0.3257 2.38
98a -7.1761 111a 0.4979 2.65
98a -7.1761 113a 0.6423 1.71
98a -7.1761 114a 0.6916 2.33
98a -7.1761 115a 0.8045 2.3
99a -7.1570 107a -0.0933 1.03
99a -7.1570 108a 0.0869 1.88

78 singlet∆E (eV): 6.88Osc. strength : 6.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.4506 102a -2.1157 1.11
96a -7.4235 108a 0.0869 4.26
96a -7.4235 114a 0.6916 1.2
96a -7.4235 115a 0.8045 6.59
96a -7.4235 116a 0.8271 1.86
97a -7.2037 110a 0.3257 3.59
97a -7.2037 115a 0.8045 1.2
98a -7.1761 109a 0.2103 2.51
98a -7.1761 110a 0.3257 6.98
99a -7.1570 109a 0.2103 1.49

79 singlet∆E (eV): 6.89Osc. strength : 3.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4235 108a 0.0869 6.72
96a -7.4235 109a 0.2103 3.9
96a -7.4235 113a 0.6423 1.54
96a -7.4235 115a 0.8045 1.87
96a -7.4235 116a 0.8271 2.31
97a -7.2037 109a 0.2103 1.43
97a -7.2037 110a 0.3257 5.6
97a -7.2037 111a 0.4979 1.01
97a -7.2037 115a 0.8045 3.17
97a -7.2037 116a 0.8271 2.34

80 singlet∆E (eV): 6.90Osc. strength : 1.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4235 108a 0.0869 23.67
96a -7.4235 109a 0.2103 18.32
97a -7.2037 110a 0.3257 14.9
97a -7.2037 112a 0.5339 4.32
98a -7.1761 108a 0.0869 2.88
98a -7.1761 110a 0.3257 1.08
98a -7.1761 111a 0.4979 1.26
98a -7.1761 112a 0.5339 2.69
98a -7.1761 113a 0.6423 2.03
99a -7.1570 108a 0.0869 1.58

81 singlet∆E (eV): 6.92Osc. strength : 5.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4235 109a 0.2103 4.18
97a -7.2037 108a 0.0869 6.44
97a -7.2037 110a 0.3257 25.5
97a -7.2037 111a 0.4979 1.53
98a -7.1761 108a 0.0869 2.6
98a -7.1761 110a 0.3257 30.72
99a -7.1570 110a 0.3257 5.63
99a -7.1570 111a 0.4979 1.11
100a -7.0811 113a 0.6423 3.86
100a -7.0811 115a 0.8045 1.74

82 singlet∆E (eV): 6.98Osc. strength : 1.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4235 108a 0.0869 1.85
96a -7.4235 112a 0.5339 3.11
97a -7.2037 109a 0.2103 1.87
97a -7.2037 111a 0.4979 3.07
97a -7.2037 112a 0.5339 5.58
97a -7.2037 116a 0.8271 1.21
97a -7.2037 118a 0.9751 1.03
99a -7.1570 110a 0.3257 1.15
100a -7.0811 111a 0.4979 4.95
100a -7.0811 112a 0.5339 58.56

83 singlet∆E (eV): 7.00Osc. strength : 6.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.4506 104a -1.6626 15.84
90a -9.4506 105a -1.5929 2.09
91a -9.3512 104a -1.6626 49.98
91a -9.3512 105a -1.5929 24.57

84 singlet∆E (eV): 7.00Osc. strength : 4.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.3512 104a -1.6626 2.98
91a -9.3512 105a -1.5929 1.02
95a -8.0259 106a -0.3565 29.74
95a -8.0259 107a -0.0933 8.77
95a -8.0259 109a 0.2103 10.23
95a -8.0259 112a 0.5339 3.29
96a -7.4235 107a -0.0933 1.18
96a -7.4235 108a 0.0869 3.62
96a -7.4235 109a 0.2103 2.22
96a -7.4235 110a 0.3257 4.08

85 singlet∆E (eV): 7.01Osc. strength : 2.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.0259 106a -0.3565 22.22
95a -8.0259 107a -0.0933 4.4
95a -8.0259 109a 0.2103 6.19
95a -8.0259 112a 0.5339 2.42
96a -7.4235 108a 0.0869 7.23
96a -7.4235 110a 0.3257 8.08
97a -7.2037 110a 0.3257 6.48
97a -7.2037 112a 0.5339 1.9
98a -7.1761 113a 0.6423 1.11
100a -7.0811 110a 0.3257 2.98

86 singlet∆E (eV): 7.04Osc. strength : 5.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.0259 106a -0.3565 2.64
96a -7.4235 107a -0.0933 3.49
96a -7.4235 108a 0.0869 1.47
97a -7.2037 109a 0.2103 1.85
97a -7.2037 111a 0.4979 3
97a -7.2037 112a 0.5339 2.31
98a -7.1761 109a 0.2103 5.53
98a -7.1761 110a 0.3257 1.01
98a -7.1761 111a 0.4979 8.21
98a -7.1761 112a 0.5339 15.82

87 singlet∆E (eV): 7.06Osc. strength : 3.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.0259 106a -0.3565 1.69
97a -7.2037 108a 0.0869 1.15
97a -7.2037 109a 0.2103 9.36
97a -7.2037 110a 0.3257 1.59
97a -7.2037 111a 0.4979 12.45
97a -7.2037 112a 0.5339 31.14
97a -7.2037 113a 0.6423 1.04
97a -7.2037 116a 0.8271 1.71
97a -7.2037 118a 0.9751 1.19
98a -7.1761 107a -0.0933 1.21

88 singlet∆E (eV): 7.07Osc. strength : 2.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.0259 107a -0.0933 3.45
95a -8.0259 108a 0.0869 4.21
95a -8.0259 110a 0.3257 3.27
96a -7.4235 108a 0.0869 1.93
96a -7.4235 109a 0.2103 5.69
96a -7.4235 110a 0.3257 8.57
96a -7.4235 111a 0.4979 5.25
97a -7.2037 111a 0.4979 7.99
97a -7.2037 112a 0.5339 2.91
97a -7.2037 114a 0.6916 1.2

89 singlet∆E (eV): 7.08Osc. strength : 1.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.0259 102a -2.1157 1.16
95a -8.0259 106a -0.3565 4.52
95a -8.0259 107a -0.0933 16.47
95a -8.0259 108a 0.0869 30.91
95a -8.0259 110a 0.3257 25.29
96a -7.4235 108a 0.0869 1.33
96a -7.4235 109a 0.2103 1.17
96a -7.4235 111a 0.4979 1.06
97a -7.2037 111a 0.4979 1.67
98a -7.1761 111a 0.4979 1.8

90 singlet∆E (eV): 7.10Osc. strength : 3.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4235 110a 0.3257 5.22
96a -7.4235 112a 0.5339 4.16
97a -7.2037 110a 0.3257 1.1
97a -7.2037 111a 0.4979 1.01
97a -7.2037 112a 0.5339 1.92
97a -7.2037 113a 0.6423 6.71
97a -7.2037 114a 0.6916 2.02
98a -7.1761 109a 0.2103 2.29
98a -7.1761 110a 0.3257 3.8
98a -7.1761 113a 0.6423 1.03

91 singlet∆E (eV): 7.11Osc. strength : 1.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.4506 104a -1.6626 8.62
90a -9.4506 105a -1.5929 78.92
91a -9.3512 104a -1.6626 2.71
91a -9.3512 105a -1.5929 7.29

92 singlet∆E (eV): 7.12Osc. strength : 1.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4235 110a 0.3257 1.17
97a -7.2037 111a 0.4979 1.14
97a -7.2037 113a 0.6423 2.61
98a -7.1761 108a 0.0869 1.87
98a -7.1761 110a 0.3257 3.59
98a -7.1761 111a 0.4979 16.59
98a -7.1761 112a 0.5339 10.09
98a -7.1761 116a 0.8271 1.15
99a -7.1570 108a 0.0869 3.71
99a -7.1570 109a 0.2103 1.22

93 singlet∆E (eV): 7.13Osc. strength : 5.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4235 108a 0.0869 1.64
96a -7.4235 109a 0.2103 5.35
96a -7.4235 110a 0.3257 6.42
96a -7.4235 111a 0.4979 2.59
96a -7.4235 112a 0.5339 1.95
97a -7.2037 109a 0.2103 1.58
97a -7.2037 111a 0.4979 3.36
97a -7.2037 113a 0.6423 7.45
97a -7.2037 115a 0.8045 1.4
98a -7.1761 112a 0.5339 2.7

94 singlet∆E (eV): 7.15Osc. strength : 1.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4235 109a 0.2103 2.47
97a -7.2037 111a 0.4979 3.04
98a -7.1761 109a 0.2103 1.03
98a -7.1761 110a 0.3257 2.58
98a -7.1761 111a 0.4979 9.43
98a -7.1761 112a 0.5339 8.75
98a -7.1761 114a 0.6916 6.56
99a -7.1570 109a 0.2103 2.82
99a -7.1570 110a 0.3257 6.57
99a -7.1570 111a 0.4979 3.89

95 singlet∆E (eV): 7.17Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4235 109a 0.2103 17.55
96a -7.4235 110a 0.3257 21.79
96a -7.4235 117a 0.9229 1.46
97a -7.2037 111a 0.4979 2.97
97a -7.2037 114a 0.6916 1.14
99a -7.1570 111a 0.4979 2.17
100a -7.0811 111a 0.4979 8.62
100a -7.0811 113a 0.6423 12.61
100a -7.0811 114a 0.6916 7.72
100a -7.0811 116a 0.8271 2.18

96 singlet∆E (eV): 7.18Osc. strength : 3.42E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4235 109a 0.2103 2.56
96a -7.4235 111a 0.4979 1.71
97a -7.2037 109a 0.2103 1.21
97a -7.2037 111a 0.4979 17.81
97a -7.2037 113a 0.6423 4.94
97a -7.2037 114a 0.6916 5.24
97a -7.2037 116a 0.8271 2.12
97a -7.2037 118a 0.9751 1.03
98a -7.1761 109a 0.2103 2.64
98a -7.1761 111a 0.4979 11.06

97 singlet∆E (eV): 7.22Osc. strength : 4.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4235 110a 0.3257 3.73
96a -7.4235 111a 0.4979 2.45
96a -7.4235 112a 0.5339 4.27
96a -7.4235 113a 0.6423 4.24
97a -7.2037 112a 0.5339 1.14
97a -7.2037 113a 0.6423 6.38
97a -7.2037 114a 0.6916 16.38
97a -7.2037 116a 0.8271 1.79
97a -7.2037 118a 0.9751 3.5
98a -7.1761 113a 0.6423 1.39

98 singlet∆E (eV): 7.23Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4235 110a 0.3257 10
96a -7.4235 111a 0.4979 1.07
96a -7.4235 112a 0.5339 1.04
96a -7.4235 113a 0.6423 2.07
97a -7.2037 111a 0.4979 2.11
97a -7.2037 112a 0.5339 2.13
97a -7.2037 113a 0.6423 4.13
97a -7.2037 114a 0.6916 1.11
97a -7.2037 116a 0.8271 1.14
98a -7.1761 109a 0.2103 1.55

99 singlet∆E (eV): 7.24Osc. strength : 5.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4235 110a 0.3257 5.73
96a -7.4235 111a 0.4979 1.21
96a -7.4235 113a 0.6423 1.51
96a -7.4235 114a 0.6916 1.04
97a -7.2037 111a 0.4979 1.7
97a -7.2037 112a 0.5339 2.13
97a -7.2037 113a 0.6423 4.35
97a -7.2037 114a 0.6916 1.94
97a -7.2037 116a 0.8271 1.3
98a -7.1761 109a 0.2103 1.33

100 singlet∆E (eV): 7.27Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2037 109a 0.2103 1.41
97a -7.2037 110a 0.3257 4.3
97a -7.2037 111a 0.4979 8.02
97a -7.2037 112a 0.5339 10.87
97a -7.2037 113a 0.6423 1.57
97a -7.2037 114a 0.6916 3
97a -7.2037 117a 0.9229 2.29
97a -7.2037 118a 0.9751 3.23
98a -7.1761 109a 0.2103 1.76
98a -7.1761 110a 0.3257 1.37

101 singlet∆E (eV): 7.29Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4235 111a 0.4979 1.87
96a -7.4235 112a 0.5339 8.27
97a -7.2037 111a 0.4979 1.73
97a -7.2037 114a 0.6916 6.18
97a -7.2037 116a 0.8271 1.01
98a -7.1761 112a 0.5339 7.37
98a -7.1761 114a 0.6916 12.92
98a -7.1761 116a 0.8271 3.42
98a -7.1761 117a 0.9229 3.37
98a -7.1761 118a 0.9751 1.01

102 singlet∆E (eV): 7.31Osc. strength : 4.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.0259 106a -0.3565 2.21
95a -8.0259 109a 0.2103 1.01
96a -7.4235 109a 0.2103 1.06
96a -7.4235 111a 0.4979 6.23
96a -7.4235 112a 0.5339 15.58
97a -7.2037 111a 0.4979 3.22
97a -7.2037 114a 0.6916 2.91
98a -7.1761 111a 0.4979 4.5
98a -7.1761 112a 0.5339 2.85
98a -7.1761 114a 0.6916 1.18

103 singlet∆E (eV): 7.32Osc. strength : 2.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4235 111a 0.4979 11.09
96a -7.4235 113a 0.6423 2.61
97a -7.2037 111a 0.4979 1.74
97a -7.2037 113a 0.6423 6.44
97a -7.2037 114a 0.6916 16.16
97a -7.2037 117a 0.9229 7.06
98a -7.1761 112a 0.5339 1.26
98a -7.1761 117a 0.9229 3.32
98a -7.1761 118a 0.9751 2.02
99a -7.1570 117a 0.9229 2.02

104 singlet∆E (eV): 7.35Osc. strength : 4.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.0259 106a -0.3565 6.16
95a -8.0259 107a -0.0933 1.64
95a -8.0259 109a 0.2103 3.59
95a -8.0259 112a 0.5339 3.71
96a -7.4235 110a 0.3257 1.23
96a -7.4235 111a 0.4979 4.68
96a -7.4235 112a 0.5339 8.7
96a -7.4235 113a 0.6423 2.83
96a -7.4235 114a 0.6916 1.32
97a -7.2037 113a 0.6423 3.28

105 singlet∆E (eV): 7.35Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.5867 106a -0.3565 1.13
95a -8.0259 106a -0.3565 20.71
95a -8.0259 107a -0.0933 4.95
95a -8.0259 108a 0.0869 3.45
95a -8.0259 109a 0.2103 11.44
95a -8.0259 110a 0.3257 2.76
95a -8.0259 112a 0.5339 11.34
95a -8.0259 114a 0.6916 2.08
95a -8.0259 119a 1.0929 1.46
97a -7.2037 111a 0.4979 1.28

106 singlet∆E (eV): 7.35Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.0259 106a -0.3565 2.28
95a -8.0259 112a 0.5339 1.06
96a -7.4235 109a 0.2103 1.37
96a -7.4235 111a 0.4979 29.45
96a -7.4235 112a 0.5339 7.72
96a -7.4235 114a 0.6916 5.65
96a -7.4235 116a 0.8271 2.96
97a -7.2037 119a 1.0929 1.67
98a -7.1761 114a 0.6916 2.93
98a -7.1761 117a 0.9229 1.99

107 singlet∆E (eV): 7.38Osc. strength : 9.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.5867 106a -0.3565 7.61
96a -7.4235 110a 0.3257 2.52
96a -7.4235 112a 0.5339 3.42
96a -7.4235 113a 0.6423 2.83
96a -7.4235 114a 0.6916 8.98
96a -7.4235 116a 0.8271 1.25
97a -7.2037 113a 0.6423 1.86
97a -7.2037 117a 0.9229 3.03
98a -7.1761 117a 0.9229 9.04
98a -7.1761 118a 0.9751 1.67

108 singlet∆E (eV): 7.40Osc. strength : 3.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7373 107a -0.0933 1.29
93a -8.7373 108a 0.0869 1.03
94a -8.5867 106a -0.3565 73.13
95a -8.0259 109a 0.2103 1.22
96a -7.4235 114a 0.6916 2.6
100a -7.0811 118a 0.9751 3.03

109 singlet∆E (eV): 7.41Osc. strength : 3.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.5087 101a -2.3345 1
97a -7.2037 111a 0.4979 3.29
97a -7.2037 112a 0.5339 2.12
97a -7.2037 113a 0.6423 18.61
97a -7.2037 114a 0.6916 12.46
97a -7.2037 115a 0.8045 2.32
97a -7.2037 116a 0.8271 3.05
98a -7.1761 111a 0.4979 1.81
98a -7.1761 113a 0.6423 12.32
98a -7.1761 114a 0.6916 6.01

110 singlet∆E (eV): 7.43Osc. strength : 7.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4235 113a 0.6423 2.5
97a -7.2037 117a 0.9229 1.35
98a -7.1761 111a 0.4979 1.2
98a -7.1761 112a 0.5339 2.12
98a -7.1761 113a 0.6423 6.22
98a -7.1761 114a 0.6916 4.91
98a -7.1761 117a 0.9229 9.73
98a -7.1761 124a 1.5802 1.69
99a -7.1570 109a 0.2103 1.74
99a -7.1570 112a 0.5339 8.23

111 singlet∆E (eV): 7.44Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.5087 101a -2.3345 8.39
96a -7.4235 111a 0.4979 2.84
96a -7.4235 112a 0.5339 4.65
96a -7.4235 113a 0.6423 11.44
96a -7.4235 115a 0.8045 2.54
96a -7.4235 117a 0.9229 1.3
96a -7.4235 118a 0.9751 1.26
97a -7.2037 117a 0.9229 12.79
97a -7.2037 118a 0.9751 2.07
98a -7.1761 112a 0.5339 2.92

112 singlet∆E (eV): 7.45Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.5087 101a -2.3345 11.98
93a -8.7373 106a -0.3565 2.93
96a -7.4235 111a 0.4979 1.27
96a -7.4235 112a 0.5339 2.52
96a -7.4235 114a 0.6916 4.58
96a -7.4235 116a 0.8271 1.08
96a -7.4235 117a 0.9229 4.72
96a -7.4235 118a 0.9751 1.65
96a -7.4235 120a 1.1791 1.13
97a -7.2037 118a 0.9751 15.69

113 singlet∆E (eV): 7.45Osc. strength : 1.02E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6523 103a -2.0514 2.12
89a -10.5087 101a -2.3345 46.39
96a -7.4235 111a 0.4979 2.02
96a -7.4235 112a 0.5339 2.5
96a -7.4235 114a 0.6916 5.47
96a -7.4235 118a 0.9751 1.71
97a -7.2037 115a 0.8045 1.19
97a -7.2037 116a 0.8271 1.41
97a -7.2037 117a 0.9229 5.44
98a -7.1761 117a 0.9229 3.12

114 singlet∆E (eV): 7.48Osc. strength : 2.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.5087 101a -2.3345 2.6
95a -8.0259 107a -0.0933 40.98
95a -8.0259 108a 0.0869 9.16
95a -8.0259 109a 0.2103 18.75
95a -8.0259 110a 0.3257 2.3
95a -8.0259 111a 0.4979 4.58
95a -8.0259 113a 0.6423 4.39
95a -8.0259 114a 0.6916 1.56
95a -8.0259 118a 0.9751 1.46
96a -7.4235 113a 0.6423 2.51

115 singlet∆E (eV): 7.48Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.5087 101a -2.3345 8.24
93a -8.7373 106a -0.3565 3.28
95a -8.0259 107a -0.0933 2.14
95a -8.0259 109a 0.2103 1.06
96a -7.4235 113a 0.6423 2.88
96a -7.4235 114a 0.6916 1.49
96a -7.4235 117a 0.9229 1.25
97a -7.2037 113a 0.6423 1.36
97a -7.2037 114a 0.6916 2.63
97a -7.2037 115a 0.8045 7.35

116 singlet∆E (eV): 7.50Osc. strength : 3.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6523 101a -2.3345 1.91
89a -10.5087 101a -2.3345 1.62
93a -8.7373 106a -0.3565 2.3
96a -7.4235 112a 0.5339 3.44
96a -7.4235 114a 0.6916 2.35
96a -7.4235 119a 1.0929 2.31
97a -7.2037 113a 0.6423 1.26
97a -7.2037 116a 0.8271 3.68
97a -7.2037 117a 0.9229 2.06
97a -7.2037 119a 1.0929 8.75

117 singlet∆E (eV): 7.50Osc. strength : 1.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7373 106a -0.3565 3.41
95a -8.0259 107a -0.0933 1.72
96a -7.4235 111a 0.4979 1.53
96a -7.4235 112a 0.5339 2.17
96a -7.4235 113a 0.6423 15.12
96a -7.4235 114a 0.6916 1.07
96a -7.4235 119a 1.0929 1.83
97a -7.2037 115a 0.8045 11.01
97a -7.2037 117a 0.9229 3.3
97a -7.2037 118a 0.9751 5.98

118 singlet∆E (eV): 7.52Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.5087 101a -2.3345 1.45
92a -8.8811 106a -0.3565 5.26
93a -8.7373 106a -0.3565 53.52
94a -8.5867 107a -0.0933 5.99
94a -8.5867 108a 0.0869 3.14
96a -7.4235 111a 0.4979 2.46
96a -7.4235 112a 0.5339 1.32
96a -7.4235 113a 0.6423 4.22
96a -7.4235 114a 0.6916 1.21
100a -7.0811 117a 0.9229 1.41

119 singlet∆E (eV): 7.54Osc. strength : 1.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6523 101a -2.3345 1.18
93a -8.7373 106a -0.3565 3.25
96a -7.4235 115a 0.8045 1.57
96a -7.4235 116a 0.8271 1.8
97a -7.2037 114a 0.6916 1.98
97a -7.2037 115a 0.8045 4
97a -7.2037 116a 0.8271 5.67
97a -7.2037 117a 0.9229 3.41
97a -7.2037 120a 1.1791 3.84
98a -7.1761 115a 0.8045 8.38

120 singlet∆E (eV): 7.57Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6523 101a -2.3345 38.5
89a -10.5087 102a -2.1157 6.84
89a -10.5087 103a -2.0514 12.66
96a -7.4235 114a 0.6916 10.95
96a -7.4235 116a 0.8271 1.88
97a -7.2037 116a 0.8271 1.48
97a -7.2037 117a 0.9229 3.69
97a -7.2037 118a 0.9751 1.34
98a -7.1761 117a 0.9229 1.32
99a -7.1570 118a 0.9751 2.48

121 singlet∆E (eV): 7.58Osc. strength : 8.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6523 101a -2.3345 16.66
89a -10.5087 102a -2.1157 4.05
89a -10.5087 103a -2.0514 5.17
96a -7.4235 113a 0.6423 7.99
96a -7.4235 114a 0.6916 9.39
96a -7.4235 117a 0.9229 3
97a -7.2037 116a 0.8271 2.1
97a -7.2037 117a 0.9229 6.05
97a -7.2037 118a 0.9751 2.33
97a -7.2037 119a 1.0929 2.76

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4235 113a 0.6423 1.38
97a -7.2037 115a 0.8045 6.31
97a -7.2037 116a 0.8271 8.33
97a -7.2037 118a 0.9751 3.4
97a -7.2037 123a 1.5234 1.02
98a -7.1761 113a 0.6423 4.37
98a -7.1761 114a 0.6916 2.28
98a -7.1761 115a 0.8045 3.56
98a -7.1761 116a 0.8271 3.47
98a -7.1761 117a 0.9229 1.44

123 singlet∆E (eV): 7.60Osc. strength : 2.32E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2037 115a 0.8045 4.77
97a -7.2037 116a 0.8271 10.02
97a -7.2037 119a 1.0929 1.09
97a -7.2037 123a 1.5234 1.05
98a -7.1761 113a 0.6423 1.1
98a -7.1761 114a 0.6916 1.34
98a -7.1761 115a 0.8045 8
98a -7.1761 116a 0.8271 2.06
98a -7.1761 117a 0.9229 2.98
98a -7.1761 118a 0.9751 15.63

124 singlet∆E (eV): 7.62Osc. strength : 6.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4235 114a 0.6916 2.37
96a -7.4235 117a 0.9229 1.41
97a -7.2037 115a 0.8045 4.98
97a -7.2037 116a 0.8271 5.65
97a -7.2037 118a 0.9751 1.62
97a -7.2037 119a 1.0929 1.24
97a -7.2037 120a 1.1791 7.16
98a -7.1761 114a 0.6916 3.45
98a -7.1761 115a 0.8045 2.98
98a -7.1761 116a 0.8271 17.92

125 singlet∆E (eV): 7.63Osc. strength : 5.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.5087 103a -2.0514 1.39
96a -7.4235 113a 0.6423 1.25
96a -7.4235 116a 0.8271 1.73
96a -7.4235 117a 0.9229 2.08
97a -7.2037 117a 0.9229 2.27
97a -7.2037 118a 0.9751 4.83
97a -7.2037 120a 1.1791 1.27
98a -7.1761 114a 0.6916 1.94
98a -7.1761 115a 0.8045 8.88
98a -7.1761 118a 0.9751 9.13

126 singlet∆E (eV): 7.63Osc. strength : 6.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.5087 103a -2.0514 1.2
96a -7.4235 114a 0.6916 2.05
96a -7.4235 115a 0.8045 1.21
96a -7.4235 116a 0.8271 3.8
96a -7.4235 117a 0.9229 1.1
97a -7.2037 113a 0.6423 2.49
97a -7.2037 114a 0.6916 2.05
97a -7.2037 115a 0.8045 3.69
97a -7.2037 116a 0.8271 6.25
97a -7.2037 117a 0.9229 7.11

127 singlet∆E (eV): 7.65Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -11.3769 102a -2.1157 1.01
88a -10.6523 101a -2.3345 1.48
89a -10.5087 102a -2.1157 8.61
89a -10.5087 103a -2.0514 3.21
94a -8.5867 107a -0.0933 1.26
96a -7.4235 112a 0.5339 2.84
96a -7.4235 113a 0.6423 1.21
96a -7.4235 114a 0.6916 2.18
97a -7.2037 114a 0.6916 3.61
97a -7.2037 115a 0.8045 3.89

128 singlet∆E (eV): 7.66Osc. strength : 9.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -11.5018 102a -2.1157 2.42
87a -11.3769 102a -2.1157 5.1
88a -10.6523 101a -2.3345 8
88a -10.6523 103a -2.0514 1.37
89a -10.5087 102a -2.1157 26.2
89a -10.5087 103a -2.0514 1.48
92a -8.8811 106a -0.3565 1.78
96a -7.4235 112a 0.5339 2.32
96a -7.4235 118a 0.9751 1.19
97a -7.2037 112a 0.5339 1.05

129 singlet∆E (eV): 7.67Osc. strength : 8.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6523 101a -2.3345 2.12
89a -10.5087 102a -2.1157 2.11
96a -7.4235 112a 0.5339 2.05
96a -7.4235 114a 0.6916 2.14
96a -7.4235 115a 0.8045 5.42
96a -7.4235 116a 0.8271 4.76
96a -7.4235 118a 0.9751 1.71
97a -7.2037 114a 0.6916 1.5
97a -7.2037 115a 0.8045 4.07
97a -7.2037 116a 0.8271 1.27

130 singlet∆E (eV): 7.68Osc. strength : 1.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -11.5018 102a -2.1157 1
87a -11.3769 102a -2.1157 2.37
88a -10.6523 101a -2.3345 2.63
89a -10.5087 102a -2.1157 9.03
95a -8.0259 108a 0.0869 1.21
95a -8.0259 110a 0.3257 1.72
96a -7.4235 117a 0.9229 2.45
97a -7.2037 118a 0.9751 1.25
97a -7.2037 119a 1.0929 2.28
97a -7.2037 120a 1.1791 2.22

131 singlet∆E (eV): 7.68Osc. strength : 5.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.8811 106a -0.3565 1.95
95a -8.0259 107a -0.0933 2.33
95a -8.0259 108a 0.0869 13.8
95a -8.0259 109a 0.2103 1
95a -8.0259 110a 0.3257 24.81
95a -8.0259 112a 0.5339 9.08
95a -8.0259 113a 0.6423 5.86
95a -8.0259 114a 0.6916 1.66
95a -8.0259 116a 0.8271 1.4
95a -8.0259 118a 0.9751 1.1

132 singlet∆E (eV): 7.69Osc. strength : 2.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -11.3769 102a -2.1157 1.52
89a -10.5087 102a -2.1157 3.78
89a -10.5087 103a -2.0514 3.2
92a -8.8811 106a -0.3565 1.63
94a -8.5867 107a -0.0933 1.2
95a -8.0259 108a 0.0869 3.13
95a -8.0259 110a 0.3257 5.84
95a -8.0259 112a 0.5339 2.07
95a -8.0259 113a 0.6423 1.38
96a -7.4235 113a 0.6423 2.59

133 singlet∆E (eV): 7.69Osc. strength : 5.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.5087 103a -2.0514 1.73
96a -7.4235 113a 0.6423 2.64
96a -7.4235 114a 0.6916 6.06
96a -7.4235 115a 0.8045 1.98
96a -7.4235 116a 0.8271 7.04
96a -7.4235 117a 0.9229 9.33
96a -7.4235 118a 0.9751 3.21
97a -7.2037 115a 0.8045 2.02
97a -7.2037 118a 0.9751 8
97a -7.2037 119a 1.0929 1.21

134 singlet∆E (eV): 7.69Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6523 101a -2.3345 1.89
89a -10.5087 103a -2.0514 2.17
92a -8.8811 106a -0.3565 33.18
92a -8.8811 109a 0.2103 2.86
93a -8.7373 106a -0.3565 7.69
93a -8.7373 109a 0.2103 3.76
94a -8.5867 107a -0.0933 12.34
94a -8.5867 109a 0.2103 1.05
95a -8.0259 108a 0.0869 2.31
95a -8.0259 110a 0.3257 3.86

135 singlet∆E (eV): 7.70Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -11.5018 102a -2.1157 3.19
87a -11.3769 102a -2.1157 5.47
87a -11.3769 103a -2.0514 1.92
88a -10.6523 101a -2.3345 7.68
88a -10.6523 103a -2.0514 1.27
89a -10.5087 102a -2.1157 1.34
89a -10.5087 103a -2.0514 37.13
92a -8.8811 106a -0.3565 7.36
93a -8.7373 106a -0.3565 1.43
96a -7.4235 113a 0.6423 1.69

136 singlet∆E (eV): 7.71Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6523 101a -2.3345 3.38
89a -10.5087 103a -2.0514 5.87
89a -10.5087 105a -1.5929 1.46
96a -7.4235 113a 0.6423 2.59
96a -7.4235 114a 0.6916 3.12
96a -7.4235 115a 0.8045 14.03
96a -7.4235 116a 0.8271 2.48
96a -7.4235 117a 0.9229 22.66
96a -7.4235 118a 0.9751 1.92
97a -7.2037 118a 0.9751 2.13

137 singlet∆E (eV): 7.74Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6523 102a -2.1157 2.17
88a -10.6523 103a -2.0514 2.37
92a -8.8811 106a -0.3565 1.7
96a -7.4235 115a 0.8045 21.28
96a -7.4235 116a 0.8271 6.6
96a -7.4235 117a 0.9229 12.09
96a -7.4235 118a 0.9751 4
97a -7.2037 116a 0.8271 1.5
97a -7.2037 118a 0.9751 1.47
97a -7.2037 120a 1.1791 5.97

138 singlet∆E (eV): 7.74Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6523 102a -2.1157 4.8
88a -10.6523 103a -2.0514 5.59
88a -10.6523 105a -1.5929 1.52
89a -10.5087 104a -1.6626 2.16
89a -10.5087 105a -1.5929 1.78
92a -8.8811 106a -0.3565 4.24
96a -7.4235 115a 0.8045 8.04
96a -7.4235 116a 0.8271 19.34
96a -7.4235 118a 0.9751 10.28
96a -7.4235 120a 1.1791 1.84

139 singlet∆E (eV): 7.77Osc. strength : 2.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6523 102a -2.1157 2.81
88a -10.6523 103a -2.0514 2.82
89a -10.5087 104a -1.6626 1.05
92a -8.8811 106a -0.3565 6.68
93a -8.7373 108a 0.0869 1.5
94a -8.5867 107a -0.0933 22.97
94a -8.5867 108a 0.0869 9.38
96a -7.4235 118a 0.9751 15.6
97a -7.2037 119a 1.0929 1.23
98a -7.1761 120a 1.1791 4.31

140 singlet∆E (eV): 7.77Osc. strength : 1.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.8811 106a -0.3565 3.94
94a -8.5867 107a -0.0933 27.23
94a -8.5867 108a 0.0869 7.68
96a -7.4235 114a 0.6916 1.13
96a -7.4235 118a 0.9751 12.9
97a -7.2037 119a 1.0929 2.95
97a -7.2037 120a 1.1791 3.62
98a -7.1761 120a 1.1791 6.48
98a -7.1761 121a 1.3752 1.09
99a -7.1570 119a 1.0929 2.47

141 singlet∆E (eV): 7.78Osc. strength : 2.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -11.5018 102a -2.1157 1.58
87a -11.3769 101a -2.3345 1.38
87a -11.3769 102a -2.1157 3.5
88a -10.6523 102a -2.1157 5.89
88a -10.6523 103a -2.0514 2.55
89a -10.5087 102a -2.1157 1.64
96a -7.4235 115a 0.8045 4.02
96a -7.4235 116a 0.8271 4.1
96a -7.4235 118a 0.9751 6.02
96a -7.4235 119a 1.0929 2.94

142 singlet∆E (eV): 7.79Osc. strength : 9.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6523 102a -2.1157 12.6
88a -10.6523 103a -2.0514 20.46
88a -10.6523 104a -1.6626 1.19
88a -10.6523 105a -1.5929 1.69
89a -10.5087 101a -2.3345 1.38
89a -10.5087 104a -1.6626 4.26
94a -8.5867 107a -0.0933 2.9
94a -8.5867 108a 0.0869 1.17
96a -7.4235 115a 0.8045 1.91
96a -7.4235 119a 1.0929 1.05

143 singlet∆E (eV): 7.80Osc. strength : 8.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -11.3769 102a -2.1157 1.62
88a -10.6523 103a -2.0514 1.56
89a -10.5087 102a -2.1157 2.92
89a -10.5087 103a -2.0514 1.09
98a -7.1761 119a 1.0929 28.64
98a -7.1761 120a 1.1791 10.46
99a -7.1570 119a 1.0929 30.05
99a -7.1570 120a 1.1791 6.11
99a -7.1570 121a 1.3752 2.33
99a -7.1570 124a 1.5802 1.68

144 singlet∆E (eV): 7.80Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.9663 102a -2.1157 1.39
86a -11.5018 101a -2.3345 1.27
86a -11.5018 102a -2.1157 5.35
87a -11.3769 101a -2.3345 4.14
87a -11.3769 102a -2.1157 12.74
87a -11.3769 103a -2.0514 1.59
88a -10.6523 102a -2.1157 3.2
88a -10.6523 103a -2.0514 8.07
89a -10.5087 102a -2.1157 20.09
89a -10.5087 103a -2.0514 8.78

145 singlet∆E (eV): 7.80Osc. strength : 5.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6523 103a -2.0514 1.18
95a -8.0259 106a -0.3565 1.32
95a -8.0259 107a -0.0933 1.63
95a -8.0259 108a 0.0869 12.46
95a -8.0259 109a 0.2103 21.25
95a -8.0259 110a 0.3257 8.75
95a -8.0259 112a 0.5339 28.86
95a -8.0259 118a 0.9751 1.92
95a -8.0259 119a 1.0929 8.26
96a -7.4235 119a 1.0929 1.55

146 singlet∆E (eV): 7.83Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6523 104a -1.6626 1.77
89a -10.5087 105a -1.5929 2.08
93a -8.7373 107a -0.0933 5.18
96a -7.4235 116a 0.8271 5.38
96a -7.4235 118a 0.9751 4.87
96a -7.4235 119a 1.0929 6.38
96a -7.4235 120a 1.1791 2.64
97a -7.2037 121a 1.3752 4.35
98a -7.1761 122a 1.4458 1.77
99a -7.1570 121a 1.3752 3.85

147 singlet∆E (eV): 7.84Osc. strength : 4.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6523 103a -2.0514 1.01
93a -8.7373 107a -0.0933 11.68
93a -8.7373 108a 0.0869 2.49
94a -8.5867 108a 0.0869 3.08
94a -8.5867 110a 0.3257 1.16
96a -7.4235 115a 0.8045 1.09
96a -7.4235 117a 0.9229 1.21
96a -7.4235 118a 0.9751 1.78
96a -7.4235 120a 1.1791 1.44
96a -7.4235 121a 1.3752 1.17

148 singlet∆E (eV): 7.85Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7373 107a -0.0933 9.87
93a -8.7373 108a 0.0869 1.68
94a -8.5867 108a 0.0869 3.89
98a -7.1761 116a 0.8271 1.16
98a -7.1761 118a 0.9751 1.45
98a -7.1761 120a 1.1791 3.75
98a -7.1761 121a 1.3752 5.5
98a -7.1761 122a 1.4458 5.89
99a -7.1570 111a 0.4979 1.08
99a -7.1570 116a 0.8271 1.32

149 singlet∆E (eV): 7.86Osc. strength : 2.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6523 102a -2.1157 12.12
89a -10.5087 102a -2.1157 1.61
93a -8.7373 106a -0.3565 1.41
93a -8.7373 107a -0.0933 12.75
93a -8.7373 108a 0.0869 2.96
94a -8.5867 108a 0.0869 7.41
94a -8.5867 110a 0.3257 1.34
96a -7.4235 119a 1.0929 2.45
96a -7.4235 121a 1.3752 1.54
97a -7.2037 121a 1.3752 13.43

150 singlet∆E (eV): 7.87Osc. strength : 9.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.9663 102a -2.1157 2.14
83a -11.8346 102a -2.1157 2.27
86a -11.5018 102a -2.1157 1.19
87a -11.3769 102a -2.1157 1.55
88a -10.6523 102a -2.1157 40.44
88a -10.6523 103a -2.0514 22.69
89a -10.5087 102a -2.1157 3.17
93a -8.7373 107a -0.0933 4.15
96a -7.4235 120a 1.1791 1.11
97a -7.2037 121a 1.3752 1.35

151 singlet∆E (eV): 7.89Osc. strength : 7.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6523 102a -2.1157 2.46
88a -10.6523 103a -2.0514 1.55
93a -8.7373 107a -0.0933 3.71
95a -8.0259 109a 0.2103 2.67
95a -8.0259 111a 0.4979 4.34
95a -8.0259 113a 0.6423 1.58
96a -7.4235 116a 0.8271 1.01
96a -7.4235 118a 0.9751 2.01
96a -7.4235 119a 1.0929 19.01
96a -7.4235 120a 1.1791 7.09

152 singlet∆E (eV): 7.90Osc. strength : 4.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6523 102a -2.1157 1.16
93a -8.7373 108a 0.0869 1.37
94a -8.5867 107a -0.0933 1.48
94a -8.5867 108a 0.0869 1.49
95a -8.0259 109a 0.2103 1.91
95a -8.0259 111a 0.4979 5.55
95a -8.0259 113a 0.6423 3.25
96a -7.4235 118a 0.9751 1.19
96a -7.4235 119a 1.0929 13.04
97a -7.2037 116a 0.8271 1.14

153 singlet∆E (eV): 7.90Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.5867 108a 0.0869 3.1
95a -8.0259 107a -0.0933 2.13
95a -8.0259 108a 0.0869 3.21
95a -8.0259 109a 0.2103 6.37
95a -8.0259 111a 0.4979 16.58
95a -8.0259 113a 0.6423 17.54
95a -8.0259 114a 0.6916 2.69
95a -8.0259 115a 0.8045 2.16
95a -8.0259 117a 0.9229 2.47
95a -8.0259 118a 0.9751 2.85

154 singlet∆E (eV): 7.92Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.8811 106a -0.3565 5.6
92a -8.8811 107a -0.0933 1.05
93a -8.7373 107a -0.0933 10.2
93a -8.7373 108a 0.0869 1.72
94a -8.5867 107a -0.0933 4.71
94a -8.5867 108a 0.0869 14.76
94a -8.5867 109a 0.2103 2.64
95a -8.0259 111a 0.4979 4.53
95a -8.0259 113a 0.6423 1.44
96a -7.4235 120a 1.1791 1.12

155 singlet∆E (eV): 7.92Osc. strength : 2.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.8811 106a -0.3565 1.86
93a -8.7373 107a -0.0933 9.17
94a -8.5867 108a 0.0869 4.86
95a -8.0259 111a 0.4979 1.39
96a -7.4235 116a 0.8271 1.43
96a -7.4235 117a 0.9229 1.98
96a -7.4235 119a 1.0929 6.37
97a -7.2037 123a 1.5234 1.52
97a -7.2037 124a 1.5802 1.51
98a -7.1761 117a 0.9229 1.37

156 singlet∆E (eV): 7.93Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6523 104a -1.6626 3.21
89a -10.5087 105a -1.5929 6.04
92a -8.8811 108a 0.0869 1.28
94a -8.5867 108a 0.0869 3.67
96a -7.4235 116a 0.8271 2.41
96a -7.4235 117a 0.9229 3.27
96a -7.4235 118a 0.9751 1.6
97a -7.2037 123a 1.5234 6.83
100a -7.0811 121a 1.3752 9.79
100a -7.0811 123a 1.5234 13.53

157 singlet∆E (eV): 7.94Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.1761 116a 0.8271 1.41
98a -7.1761 117a 0.9229 1.96
98a -7.1761 120a 1.1791 3.34
98a -7.1761 122a 1.4458 1.69
98a -7.1761 124a 1.5802 15.14
98a -7.1761 129a 2.0342 3.01
99a -7.1570 116a 0.8271 2.3
99a -7.1570 117a 0.9229 2.87
99a -7.1570 120a 1.1791 8.21
99a -7.1570 122a 1.4458 1.05

158 singlet∆E (eV): 7.96Osc. strength : 2.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6523 103a -2.0514 1.12
88a -10.6523 104a -1.6626 6.8
89a -10.5087 104a -1.6626 5.17
89a -10.5087 105a -1.5929 2.04
96a -7.4235 118a 0.9751 1.11
96a -7.4235 120a 1.1791 16.94
97a -7.2037 119a 1.0929 3.44
97a -7.2037 120a 1.1791 7.66
97a -7.2037 122a 1.4458 7.63
97a -7.2037 123a 1.5234 5.43

159 singlet∆E (eV): 7.97Osc. strength : 5.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6523 104a -1.6626 1.52
89a -10.5087 104a -1.6626 1.08
97a -7.2037 119a 1.0929 3.9
97a -7.2037 120a 1.1791 4.33
97a -7.2037 121a 1.3752 14.73
97a -7.2037 123a 1.5234 1.12
97a -7.2037 124a 1.5802 3.69
97a -7.2037 125a 1.6636 2.83
98a -7.1761 119a 1.0929 4.99
98a -7.1761 120a 1.1791 9.97

160 singlet∆E (eV): 7.97Osc. strength : 4.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6523 103a -2.0514 1.14
89a -10.5087 104a -1.6626 1.38
89a -10.5087 105a -1.5929 1.13
92a -8.8811 107a -0.0933 7.87
92a -8.8811 108a 0.0869 3.81
92a -8.8811 110a 0.3257 1.2
93a -8.7373 108a 0.0869 1.34
94a -8.5867 108a 0.0869 2.34
96a -7.4235 119a 1.0929 2.98
96a -7.4235 120a 1.1791 11.66

161 singlet∆E (eV): 7.98Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.5087 104a -1.6626 1.81
92a -8.8811 107a -0.0933 4.57
92a -8.8811 108a 0.0869 1.26
93a -8.7373 107a -0.0933 5.09
93a -8.7373 108a 0.0869 5.94
93a -8.7373 110a 0.3257 1.29
94a -8.5867 108a 0.0869 11.86
94a -8.5867 109a 0.2103 2.86
94a -8.5867 110a 0.3257 3.26
96a -7.4235 115a 0.8045 1.12

162 singlet∆E (eV): 8.00Osc. strength : 1.13E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.5087 104a -1.6626 1.44
89a -10.5087 105a -1.5929 2.84
93a -8.7373 108a 0.0869 1.02
97a -7.2037 122a 1.4458 2.23
98a -7.1761 120a 1.1791 3.53
98a -7.1761 121a 1.3752 7.36
98a -7.1761 122a 1.4458 3.38
98a -7.1761 123a 1.5234 9.46
99a -7.1570 120a 1.1791 8.52
99a -7.1570 121a 1.3752 12.66

163 singlet∆E (eV): 8.00Osc. strength : 8.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.0259 108a 0.0869 5.46
95a -8.0259 110a 0.3257 3.3
95a -8.0259 111a 0.4979 35.13
95a -8.0259 113a 0.6423 17.36
95a -8.0259 114a 0.6916 6.35
95a -8.0259 115a 0.8045 1.19
95a -8.0259 116a 0.8271 5.5
95a -8.0259 117a 0.9229 1.02
95a -8.0259 119a 1.0929 5.03
95a -8.0259 121a 1.3752 3.88

164 singlet∆E (eV): 8.02Osc. strength : 3.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.8811 107a -0.0933 19.04
92a -8.8811 108a 0.0869 2.69
93a -8.7373 108a 0.0869 5.24
94a -8.5867 109a 0.2103 1.42
96a -7.4235 118a 0.9751 1.08
96a -7.4235 119a 1.0929 5.01
96a -7.4235 121a 1.3752 1.12
97a -7.2037 120a 1.1791 1.05
97a -7.2037 122a 1.4458 20.04
97a -7.2037 123a 1.5234 3.1

165 singlet∆E (eV): 8.04Osc. strength : 9.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6523 103a -2.0514 1.39
88a -10.6523 104a -1.6626 3.12
89a -10.5087 104a -1.6626 10.85
93a -8.7373 107a -0.0933 1.01
93a -8.7373 108a 0.0869 2.29
94a -8.5867 109a 0.2103 4.34
94a -8.5867 110a 0.3257 1.98
96a -7.4235 119a 1.0929 1.01
96a -7.4235 120a 1.1791 10.81
96a -7.4235 121a 1.3752 2.41

166 singlet∆E (eV): 8.05Osc. strength : 6.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6523 104a -1.6626 2.17
89a -10.5087 105a -1.5929 1.74
92a -8.8811 107a -0.0933 9.5
92a -8.8811 108a 0.0869 11.92
92a -8.8811 110a 0.3257 1.01
93a -8.7373 108a 0.0869 18.19
94a -8.5867 108a 0.0869 1.72
94a -8.5867 109a 0.2103 4.85
94a -8.5867 110a 0.3257 3.4
94a -8.5867 111a 0.4979 1.51

167 singlet∆E (eV): 8.05Osc. strength : 8.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.8811 107a -0.0933 1.05
92a -8.8811 108a 0.0869 1.55
93a -8.7373 108a 0.0869 2.71
94a -8.5867 110a 0.3257 1.05
96a -7.4235 120a 1.1791 2.65
97a -7.2037 121a 1.3752 11.97
97a -7.2037 122a 1.4458 4.55
97a -7.2037 123a 1.5234 1.4
97a -7.2037 124a 1.5802 4.25
97a -7.2037 128a 1.8489 1.47

168 singlet∆E (eV): 8.06Osc. strength : 2.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6523 104a -1.6626 2.28
89a -10.5087 104a -1.6626 2.82
89a -10.5087 105a -1.5929 7.22
92a -8.8811 107a -0.0933 9.41
92a -8.8811 108a 0.0869 1.72
93a -8.7373 107a -0.0933 1.04
93a -8.7373 108a 0.0869 1.42
96a -7.4235 121a 1.3752 4.38
96a -7.4235 122a 1.4458 2.35
96a -7.4235 123a 1.5234 3.88

169 singlet∆E (eV): 8.07Osc. strength : 9.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6523 103a -2.0514 2.06
89a -10.5087 104a -1.6626 10.99
89a -10.5087 105a -1.5929 3.14
91a -9.3512 106a -0.3565 10.38
94a -8.5867 109a 0.2103 2.63
94a -8.5867 110a 0.3257 1.44
96a -7.4235 121a 1.3752 4.63
96a -7.4235 124a 1.5802 1.99
97a -7.2037 121a 1.3752 1.94
97a -7.2037 122a 1.4458 7.92

170 singlet∆E (eV): 8.08Osc. strength : 6.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -11.3769 101a -2.3345 8.75
91a -9.3512 106a -0.3565 22.23
91a -9.3512 108a 0.0869 1.04
96a -7.4235 123a 1.5234 2.99
96a -7.4235 124a 1.5802 4.42
97a -7.2037 123a 1.5234 4.86
97a -7.2037 124a 1.5802 1.54
97a -7.2037 125a 1.6636 1.34
98a -7.1761 123a 1.5234 2.46
98a -7.1761 124a 1.5802 5.48

171 singlet∆E (eV): 8.09Osc. strength : 6.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -11.3769 101a -2.3345 4.93
90a -9.4506 106a -0.3565 1.93
91a -9.3512 106a -0.3565 41.15
91a -9.3512 108a 0.0869 2.26
91a -9.3512 110a 0.3257 1.16
96a -7.4235 121a 1.3752 2.83
96a -7.4235 123a 1.5234 1.42
97a -7.2037 122a 1.4458 1.64
97a -7.2037 124a 1.5802 3.86
98a -7.1761 124a 1.5802 4.56

172 singlet∆E (eV): 8.10Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.8346 101a -2.3345 1.04
86a -11.5018 101a -2.3345 1.67
87a -11.3769 101a -2.3345 18.51
87a -11.3769 102a -2.1157 1.39
93a -8.7373 107a -0.0933 6.63
93a -8.7373 108a 0.0869 8.69
93a -8.7373 110a 0.3257 2.15
94a -8.5867 108a 0.0869 1.08
94a -8.5867 109a 0.2103 6.23
94a -8.5867 110a 0.3257 15.31

173 singlet∆E (eV): 8.10Osc. strength : 4.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.8346 101a -2.3345 1.62
83a -11.8346 102a -2.1157 1.87
87a -11.3769 101a -2.3345 19.42
91a -9.3512 106a -0.3565 1.02
93a -8.7373 108a 0.0869 2.23
94a -8.5867 110a 0.3257 5.07
97a -7.2037 124a 1.5802 1.26
97a -7.2037 125a 1.6636 1.27
98a -7.1761 121a 1.3752 1.11
98a -7.1761 122a 1.4458 3.01

174 singlet∆E (eV): 8.10Osc. strength : 8.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -11.3769 101a -2.3345 5.63
88a -10.6523 104a -1.6626 1.26
93a -8.7373 108a 0.0869 1.76
96a -7.4235 121a 1.3752 1.18
97a -7.2037 123a 1.5234 1.32
97a -7.2037 125a 1.6636 2.23
98a -7.1761 122a 1.4458 1.7
98a -7.1761 123a 1.5234 2.82
98a -7.1761 124a 1.5802 1.46
98a -7.1761 126a 1.7422 1.07

175 singlet∆E (eV): 8.12Osc. strength : 1.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -11.6478 101a -2.3345 1.02
87a -11.3769 101a -2.3345 3.73
92a -8.8811 107a -0.0933 2.09
94a -8.5867 110a 0.3257 16.53
96a -7.4235 118a 0.9751 1.4
96a -7.4235 119a 1.0929 1.28
96a -7.4235 121a 1.3752 1.42
96a -7.4235 124a 1.5802 3.02
97a -7.2037 120a 1.1791 1.42
97a -7.2037 123a 1.5234 4.92

176 singlet∆E (eV): 8.13Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.3512 106a -0.3565 1.08
96a -7.4235 121a 1.3752 1.06
98a -7.1761 121a 1.3752 5.03
98a -7.1761 122a 1.4458 1.85
98a -7.1761 123a 1.5234 11.53
98a -7.1761 125a 1.6636 2.1
98a -7.1761 127a 1.8062 6.25
98a -7.1761 132a 2.1818 1.28
99a -7.1570 117a 0.9229 1.66
99a -7.1570 121a 1.3752 4.97

177 singlet∆E (eV): 8.13Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -11.3769 101a -2.3345 1.05
93a -8.7373 106a -0.3565 1.07
93a -8.7373 107a -0.0933 1.53
93a -8.7373 108a 0.0869 7.62
93a -8.7373 111a 0.4979 2.12
94a -8.5867 109a 0.2103 43.15
94a -8.5867 110a 0.3257 19.19
94a -8.5867 117a 0.9229 1.02
96a -7.4235 124a 1.5802 1.13
97a -7.2037 124a 1.5802 1.63

178 singlet∆E (eV): 8.15Osc. strength : 9.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.5087 105a -1.5929 1.28
93a -8.7373 108a 0.0869 2.63
94a -8.5867 109a 0.2103 3.49
94a -8.5867 110a 0.3257 2.93
96a -7.4235 122a 1.4458 1.32
96a -7.4235 126a 1.7422 1.36
97a -7.2037 123a 1.5234 2.52
97a -7.2037 126a 1.7422 5.84
98a -7.1761 123a 1.5234 1.26
98a -7.1761 124a 1.5802 1.62

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -11.3769 101a -2.3345 1.33
89a -10.5087 104a -1.6626 9.69
90a -9.4506 106a -0.3565 1.77
93a -8.7373 108a 0.0869 1.04
93a -8.7373 109a 0.2103 6.47
96a -7.4235 123a 1.5234 3.94
96a -7.4235 124a 1.5802 3.72
97a -7.2037 123a 1.5234 1.27
97a -7.2037 124a 1.5802 2.92
97a -7.2037 125a 1.6636 1.3

180 singlet∆E (eV): 8.17Osc. strength : 4.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6523 104a -1.6626 1.09
90a -9.4506 106a -0.3565 4.78
92a -8.8811 106a -0.3565 1.71
92a -8.8811 107a -0.0933 8.51
92a -8.8811 108a 0.0869 11.91
92a -8.8811 109a 0.2103 2.04
93a -8.7373 109a 0.2103 6.98
93a -8.7373 110a 0.3257 1.9
94a -8.5867 110a 0.3257 4.26
94a -8.5867 111a 0.4979 2.24

181 singlet∆E (eV): 8.19Osc. strength : 2.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.9663 102a -2.1157 1.74
83a -11.8346 101a -2.3345 2.29
83a -11.8346 102a -2.1157 14.03
83a -11.8346 103a -2.0514 2.14
85a -11.6478 101a -2.3345 1.3
87a -11.3769 102a -2.1157 1.28
95a -8.0259 110a 0.3257 2.15
95a -8.0259 112a 0.5339 1.85
95a -8.0259 113a 0.6423 14.16
95a -8.0259 114a 0.6916 36.89

182 singlet∆E (eV): 8.19Osc. strength : 6.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.8346 101a -2.3345 1.78
83a -11.8346 102a -2.1157 16.65
83a -11.8346 103a -2.0514 2.25
84a -11.6720 103a -2.0514 1.18
85a -11.6478 101a -2.3345 7.62
87a -11.3769 102a -2.1157 4.12
92a -8.8811 107a -0.0933 2.93
93a -8.7373 109a 0.2103 3.7
94a -8.5867 110a 0.3257 1.5
95a -8.0259 113a 0.6423 3.45

183 singlet∆E (eV): 8.20Osc. strength : 7.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.8346 101a -2.3345 2.1
83a -11.8346 102a -2.1157 8.6
83a -11.8346 103a -2.0514 1.28
85a -11.6478 101a -2.3345 2.59
86a -11.5018 101a -2.3345 1.15
87a -11.3769 102a -2.1157 1.84
88a -10.6523 104a -1.6626 1.68
89a -10.5087 104a -1.6626 2.02
90a -9.4506 106a -0.3565 3.57
93a -8.7373 109a 0.2103 9.78

184 singlet∆E (eV): 8.20Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.8346 101a -2.3345 2.88
83a -11.8346 102a -2.1157 14.38
83a -11.8346 103a -2.0514 2.07
86a -11.5018 101a -2.3345 1.49
87a -11.3769 101a -2.3345 1.04
87a -11.3769 102a -2.1157 4.3
87a -11.3769 103a -2.0514 1.1
89a -10.5087 104a -1.6626 2.28
90a -9.4506 106a -0.3565 2.16
92a -8.8811 107a -0.0933 2.84

185 singlet∆E (eV): 8.20Osc. strength : 3.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.6720 101a -2.3345 1.72
85a -11.6478 101a -2.3345 3.19
88a -10.6523 104a -1.6626 4.37
89a -10.5087 104a -1.6626 7.42
90a -9.4506 106a -0.3565 1.17
92a -8.8811 107a -0.0933 1.01
93a -8.7373 109a 0.2103 3.47
96a -7.4235 121a 1.3752 8.14
96a -7.4235 122a 1.4458 2.09
96a -7.4235 124a 1.5802 3.13

186 singlet∆E (eV): 8.22Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -11.6478 101a -2.3345 1.45
90a -9.4506 106a -0.3565 9.54
92a -8.8811 107a -0.0933 2.61
92a -8.8811 108a 0.0869 11.24
92a -8.8811 109a 0.2103 1.27
93a -8.7373 110a 0.3257 2.45
96a -7.4235 121a 1.3752 6.79
97a -7.2037 124a 1.5802 2
97a -7.2037 126a 1.7422 6.32
98a -7.1761 126a 1.7422 7.16

187 singlet∆E (eV): 8.23Osc. strength : 9.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.6720 101a -2.3345 3.01
85a -11.6478 101a -2.3345 1.44
85a -11.6478 103a -2.0514 1.48
86a -11.5018 101a -2.3345 1.04
88a -10.6523 104a -1.6626 2.2
90a -9.4506 106a -0.3565 11.93
92a -8.8811 108a 0.0869 3.23
93a -8.7373 109a 0.2103 10.83
93a -8.7373 110a 0.3257 9.86
94a -8.5867 111a 0.4979 3.96

188 singlet∆E (eV): 8.23Osc. strength : 7.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.6720 103a -2.0514 1.22
85a -11.6478 101a -2.3345 10.18
85a -11.6478 103a -2.0514 2.11
86a -11.5018 101a -2.3345 1.98
86a -11.5018 103a -2.0514 1.24
88a -10.6523 104a -1.6626 1.35
88a -10.6523 105a -1.5929 2.61
89a -10.5087 104a -1.6626 4.47
89a -10.5087 105a -1.5929 5.31
92a -8.8811 107a -0.0933 1.59

189 singlet∆E (eV): 8.25Osc. strength : 3.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.6720 101a -2.3345 5.28
88a -10.6523 104a -1.6626 9.79
89a -10.5087 105a -1.5929 5.23
90a -9.4506 106a -0.3565 8.42
92a -8.8811 107a -0.0933 3.63
92a -8.8811 108a 0.0869 7.46
92a -8.8811 110a 0.3257 6.14
93a -8.7373 108a 0.0869 1.45
93a -8.7373 109a 0.2103 1.5
93a -8.7373 110a 0.3257 16.78

190 singlet∆E (eV): 8.25Osc. strength : 5.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.6720 101a -2.3345 6.67
85a -11.6478 101a -2.3345 3.73
85a -11.6478 103a -2.0514 3.42
85a -11.6478 105a -1.5929 1.1
86a -11.5018 101a -2.3345 1.82
88a -10.6523 104a -1.6626 3.11
89a -10.5087 105a -1.5929 3.48
90a -9.4506 106a -0.3565 21.08
90a -9.4506 108a 0.0869 1.14
91a -9.3512 106a -0.3565 1.17

191 singlet∆E (eV): 8.25Osc. strength : 3.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.6720 101a -2.3345 7.29
85a -11.6478 103a -2.0514 2.58
88a -10.6523 104a -1.6626 7.78
89a -10.5087 105a -1.5929 4.6
90a -9.4506 106a -0.3565 1.5
92a -8.8811 109a 0.2103 1.07
92a -8.8811 110a 0.3257 2.39
93a -8.7373 108a 0.0869 1.89
93a -8.7373 110a 0.3257 13.97
94a -8.5867 111a 0.4979 1.02

192 singlet∆E (eV): 8.26Osc. strength : 3.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -11.6478 101a -2.3345 1.73
89a -10.5087 104a -1.6626 3.23
89a -10.5087 105a -1.5929 3.43
90a -9.4506 106a -0.3565 2.78
96a -7.4235 121a 1.3752 1.53
96a -7.4235 122a 1.4458 1.71
96a -7.4235 123a 1.5234 21.63
97a -7.2037 123a 1.5234 2.2
97a -7.2037 126a 1.7422 3.78
98a -7.1761 121a 1.3752 2.93

193 singlet∆E (eV): 8.27Osc. strength : 3.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.6720 101a -2.3345 13.55
84a -11.6720 102a -2.1157 3.7
84a -11.6720 103a -2.0514 4.52
85a -11.6478 101a -2.3345 14.39
85a -11.6478 102a -2.1157 1.18
88a -10.6523 104a -1.6626 2.13
89a -10.5087 105a -1.5929 1.28
92a -8.8811 109a 0.2103 1.4
96a -7.4235 122a 1.4458 5.53
96a -7.4235 123a 1.5234 2.35

194 singlet∆E (eV): 8.28Osc. strength : 7.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.9663 102a -2.1157 1.03
84a -11.6720 101a -2.3345 4.1
85a -11.6478 103a -2.0514 1.98
88a -10.6523 104a -1.6626 3.44
90a -9.4506 106a -0.3565 1.21
95a -8.0259 111a 0.4979 10.1
95a -8.0259 114a 0.6916 2.43
95a -8.0259 117a 0.9229 15.6
95a -8.0259 118a 0.9751 16.68
95a -8.0259 119a 1.0929 1.68

195 singlet∆E (eV): 8.28Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.6720 101a -2.3345 11.14
85a -11.6478 103a -2.0514 4.29
86a -11.5018 101a -2.3345 1.29
86a -11.5018 103a -2.0514 1.05
88a -10.6523 104a -1.6626 8.15
89a -10.5087 105a -1.5929 3.24
90a -9.4506 106a -0.3565 2.5
95a -8.0259 111a 0.4979 4.13
95a -8.0259 117a 0.9229 6.31
95a -8.0259 118a 0.9751 5.92

196 singlet∆E (eV): 8.29Osc. strength : 5.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.5087 105a -1.5929 1.12
92a -8.8811 109a 0.2103 2.05
95a -8.0259 118a 0.9751 1.74
96a -7.4235 121a 1.3752 3.15
97a -7.2037 121a 1.3752 1.03
97a -7.2037 124a 1.5802 2.65
97a -7.2037 125a 1.6636 2.14
97a -7.2037 126a 1.7422 6.69
97a -7.2037 127a 1.8062 1.47
98a -7.1761 121a 1.3752 2.12

197 singlet∆E (eV): 8.30Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6523 104a -1.6626 3.08
89a -10.5087 105a -1.5929 10.11
96a -7.4235 124a 1.5802 5.87
97a -7.2037 123a 1.5234 1.04
97a -7.2037 124a 1.5802 6.01
97a -7.2037 125a 1.6636 10.23
98a -7.1761 124a 1.5802 1.83
98a -7.1761 126a 1.7422 3.44
98a -7.1761 128a 1.8489 1.33
99a -7.1570 121a 1.3752 2.15

198 singlet∆E (eV): 8.31Osc. strength : 4.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.9663 102a -2.1157 2.49
86a -11.5018 103a -2.0514 2.85
87a -11.3769 102a -2.1157 8.45
87a -11.3769 103a -2.0514 20.63
89a -10.5087 105a -1.5929 1.21
90a -9.4506 106a -0.3565 1.17
96a -7.4235 121a 1.3752 1.42
96a -7.4235 122a 1.4458 1.74
96a -7.4235 123a 1.5234 3.48
97a -7.2037 123a 1.5234 1.86

199 singlet∆E (eV): 8.32Osc. strength : 5.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.9663 102a -2.1157 7.13
86a -11.5018 103a -2.0514 1.26
87a -11.3769 102a -2.1157 6.2
87a -11.3769 103a -2.0514 17.61
90a -9.4506 106a -0.3565 1.95
92a -8.8811 109a 0.2103 13.96
92a -8.8811 111a 0.4979 1.13
94a -8.5867 112a 0.5339 5.3
96a -7.4235 121a 1.3752 1.77
96a -7.4235 123a 1.5234 2.96

200 singlet∆E (eV): 8.33Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -11.3769 102a -2.1157 2.01
87a -11.3769 103a -2.0514 13.16
92a -8.8811 106a -0.3565 1.49
92a -8.8811 109a 0.2103 23.95
92a -8.8811 110a 0.3257 2.1
92a -8.8811 111a 0.4979 1.6
94a -8.5867 111a 0.4979 1.87
94a -8.5867 112a 0.5339 3.69
96a -7.4235 123a 1.5234 1.32
96a -7.4235 124a 1.5802 2.72

Final results

Total Energy -1966.08706241 Eh
Final Single Point Energy -1966.00661754
CPCM Dielectric -0.4190624 Eh
Nuclear Repulsion 2732.69038841 Eh

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