GENERAL INFO

Title: /Principal_dataset/3n 3n-f-cation__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328584
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C10H14N6O2S2
Calculation type: Single point
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
S1 C16 1.607970
S2 C14 1.606992
N3 C17 1.355897
N3 H21 1.011120
N3 H31 1.009165
N4 C11 1.360852
N4 H30 1.010713
N4 H24 1.011907
O5 H23 0.977126
O5 C20 1.304171
O6 C10 1.306734
O6 H22 0.970082
C7 H25 1.093580
C7 C9 1.522604
C7 C19 1.517374
C7 C8 1.535089
C8 H33 1.090742
C8 H32 1.091885
C8 H34 1.093163
C9 C10 1.399262
C9 C11 1.396835
C10 N12 1.336958
C11 N13 1.342945
N12 H29 1.015180
N12 C14 1.384288
N13 H28 1.013587
N13 C14 1.391219
N15 C17 1.343009
N15 C16 1.391111
N15 H27 1.013342
C16 N18 1.383463
C17 C19 1.399772
N18 H26 1.014927
N18 C20 1.339780
C19 C20 1.396740

Total SCF energy

Value Units
Total Energy -1663.22010497 Eh
Nuclear Repulsion 1905.08662932 Eh
Electronic Energy -3568.30673429 Eh
One Electron Energy -6023.19303148 Eh
Two Electron Energy 2454.88629719 Eh
Potential Energy -3320.66179140 Eh
Kinetic Energy 1657.44168642 Eh
Virial Ratio 2.00348635

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 4.63299 -3.99270 0.64030
y -2.36887 1.60693 -0.76195
z 15.73094 -12.89960 2.83134
μ [Debye] 7.62837

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 -61.123079 0.00 0 0.0000
1 singlet -61.001559 3.31 26671 374.949 1.40E-04 1.18E-02 3.61E-02 -1.68E-02 4.15E-02
2 singlet -60.999796 3.35 27057 369.587 1.46E-04 -2.25E-02 -3.14E-02 -1.66E-02 4.21E-02
3 singlet -60.997069 3.43 27656 361.589 2.46E-05 1.44E-02 5.59E-03 -7.21E-03 1.70E-02
4 singlet -60.997030 3.43 27664 361.479 4.22E-05 -2.07E-02 -8.17E-03 2.02E-03 2.23E-02
5 singlet -60.991841 3.57 28803 347.186 2.53E-02 -8.13E-02 4.89E-01 2.07E-01 5.38E-01
6 singlet -60.989828 3.63 29245 341.941 1.01E-02 9.86E-02 -3.16E-01 6.66E-02 3.38E-01
7 singlet -60.984771 3.76 30355 329.439 2.96E-04 -5.64E-02 -2.24E-03 4.04E-03 5.66E-02
8 singlet -60.978039 3.95 31832 314.148 3.61E-03 -1.59E-01 -5.06E-03 1.09E-01 1.93E-01
9 singlet -60.977851 3.95 31874 313.741 9.56E-04 8.33E-02 6.76E-03 -5.36E-02 9.93E-02
10 singlet -60.971302 4.13 33311 300.203 8.75E-03 2.80E-01 -8.50E-02 -2.13E-02 2.94E-01
11 singlet -60.955083 4.57 36871 271.220 1.02E-03 -7.98E-02 4.80E-02 2.08E-02 9.55E-02
12 singlet -60.951057 4.68 37754 264.873 3.11E-01 -1.51 4.36E-01 4.82E-01 1.64
13 singlet -60.949950 4.71 37997 263.179 3.41E-04 -3.77E-02 2.46E-02 3.03E-02 5.44E-02
14 singlet -60.944705 4.85 39148 255.440 8.72E-02 -7.89E-01 2.24E-01 2.45E-01 8.56E-01
15 singlet -60.928881 5.28 42621 234.626 6.14E-01 1.95 -5.48E-01 -7.82E-01 2.17
16 singlet -60.924576 5.40 43566 229.538 3.49E-01 7.21E-01 -4.01E-01 1.40 1.62
17 singlet -60.920480 5.51 44465 224.897 6.51E-02 1.64E-01 1.28E-01 -6.62E-01 6.94E-01
18 singlet -60.918386 5.57 44925 222.596 2.52E-02 -5.67E-02 8.51E-02 4.17E-01 4.29E-01
19 singlet -60.917702 5.59 45075 221.855 2.18E-02 1.36E-01 2.27E-01 -2.99E-01 3.99E-01
20 singlet -60.916564 5.62 45325 220.633 1.58E-02 1.32E-01 -2.42E-01 1.96E-01 3.39E-01
21 singlet -60.909612 5.81 46850 213.447 1.90E-02 -7.20E-02 -3.42E-01 -1.05E-01 3.65E-01
22 singlet -60.908067 5.85 47190 211.913 5.87E-03 -1.29E-01 5.66E-02 -1.45E-01 2.02E-01
23 singlet -60.907632 5.86 47285 211.485 1.72E-02 1.33E-01 -1.24E-01 2.94E-01 3.46E-01
24 singlet -60.900944 6.04 48753 205.119 4.64E-02 -2.21E-01 4.52E-01 -2.44E-01 5.60E-01
25 singlet -60.898767 6.10 49231 203.128 2.63E-01 -5.40E-01 -1.16 -3.26E-01 1.32
26 singlet -60.896191 6.17 49796 200.821 7.38E-02 2.07E-01 6.41E-01 -1.84E-01 6.98E-01
27 singlet -60.895139 6.20 50027 199.895 1.45E-02 -1.87E-01 -2.41E-01 -5.04E-02 3.09E-01
28 singlet -60.891718 6.30 50778 196.939 3.24E-02 -2.05E-01 -4.00E-01 -8.95E-02 4.58E-01
29 singlet -60.890045 6.34 51145 195.525 7.04E-02 5.74E-01 -2.47E-01 -2.49E-01 6.73E-01
30 singlet -60.887915 6.40 51612 193.754 9.01E-04 -5.10E-02 2.86E-02 4.82E-02 7.58E-02
31 singlet -60.884515 6.49 52359 190.992 1.68E-03 7.01E-02 1.32E-02 -7.41E-02 1.02E-01
32 singlet -60.884148 6.50 52439 190.700 1.60E-02 -1.28E-01 -1.60E-01 -2.41E-01 3.17E-01
33 singlet -60.882441 6.55 52814 189.347 3.54E-02 -2.85E-01 3.70E-01 4.60E-02 4.70E-01
34 singlet -60.881584 6.57 53002 188.674 1.81E-03 6.18E-02 -8.49E-02 -1.63E-02 1.06E-01
35 singlet -60.880334 6.61 53276 187.703 3.34E-02 1.27E-01 2.93E-01 -3.22E-01 4.54E-01
36 singlet -60.878007 6.67 53787 185.921 5.23E-03 -1.43E-01 -2.43E-02 1.03E-01 1.78E-01
37 singlet -60.877509 6.68 53896 185.544 3.85E-03 1.23E-01 -9.12E-02 4.66E-03 1.53E-01
38 singlet -60.876878 6.70 54035 185.068 5.68E-03 1.40E-01 1.72E-02 -1.21E-01 1.86E-01
39 singlet -60.875831 6.73 54264 184.285 4.50E-04 2.47E-02 -2.18E-02 4.05E-02 5.22E-02
40 singlet -60.874363 6.77 54587 183.197 6.08E-02 5.90E-01 1.35E-01 5.00E-05 6.05E-01
41 singlet -60.873800 6.78 54710 182.783 1.43E-02 -1.39E-01 -9.31E-02 2.40E-01 2.93E-01
42 singlet -60.873090 6.80 54866 182.264 8.10E-03 -1.23E-01 1.82E-01 -7.82E-03 2.20E-01
43 singlet -60.870489 6.87 55437 180.387 7.54E-02 -6.02E-01 5.11E-02 2.87E-01 6.69E-01
44 singlet -60.868494 6.93 55875 178.974 7.48E-02 6.04E-01 -1.56E-01 2.24E-01 6.64E-01
45 singlet -60.867636 6.95 56063 178.372 2.34E-03 -6.98E-02 8.13E-03 9.37E-02 1.17E-01
46 singlet -60.867134 6.96 56173 178.023 2.36E-02 -3.27E-01 -9.65E-02 -1.47E-01 3.72E-01
47 singlet -60.865210 7.02 56595 176.694 1.93E-02 4.38E-02 -2.57E-02 3.31E-01 3.35E-01
48 singlet -60.863650 7.06 56938 175.632 7.00E-02 5.68E-01 -1.08E-01 -2.64E-01 6.36E-01
49 singlet -60.863105 7.07 57058 175.263 6.04E-02 -1.69E-01 -1.41E-01 5.47E-01 5.90E-01
50 singlet -60.861791 7.11 57346 174.382 1.21E-02 1.41E-02 2.43E-01 -1.02E-01 2.64E-01
51 singlet -60.860909 7.13 57540 173.795 5.10E-03 -3.71E-02 -1.21E-01 -1.13E-01 1.70E-01
52 singlet -60.858552 7.20 58057 172.247 1.93E-03 7.37E-02 4.68E-02 -5.78E-02 1.04E-01
53 singlet -60.858081 7.21 58160 171.941 4.82E-03 -1.29E-01 1.00E-01 -2.14E-02 1.65E-01
54 singlet -60.857939 7.21 58191 171.849 1.90E-02 1.10E-01 4.15E-02 -3.06E-01 3.28E-01
55 singlet -60.857040 7.24 58389 171.268 1.38E-04 2.11E-02 -1.58E-02 9.15E-03 2.79E-02
56 singlet -60.855142 7.29 58805 170.055 2.84E-02 3.43E-01 -5.39E-02 1.96E-01 3.99E-01
57 singlet -60.853912 7.32 59075 169.278 4.31E-03 4.46E-02 1.48E-01 -4.60E-04 1.54E-01
58 singlet -60.853733 7.33 59114 169.165 1.15E-02 -1.28E-01 2.18E-01 -1.86E-03 2.53E-01
59 singlet -60.853207 7.34 59230 168.836 1.86E-02 -2.68E-01 1.75E-01 2.14E-02 3.21E-01
60 singlet -60.851599 7.39 59583 167.836 4.56E-02 4.15E-01 -2.14E-01 -1.84E-01 5.02E-01
61 singlet -60.851039 7.40 59706 167.490 6.19E-03 1.01E-01 -1.54E-01 5.40E-03 1.84E-01
62 singlet -60.849057 7.46 60141 166.278 3.44E-02 1.21E-01 -4.16E-01 -1.40E-02 4.34E-01
63 singlet -60.847853 7.49 60405 165.551 3.35E-02 1.74E-01 3.89E-01 2.55E-02 4.27E-01
64 singlet -60.847289 7.50 60529 165.212 7.75E-03 6.32E-03 1.62E-01 -1.25E-01 2.05E-01
65 singlet -60.846948 7.51 60604 165.008 7.90E-03 -7.30E-02 7.96E-02 -1.76E-01 2.07E-01
66 singlet -60.845559 7.55 60908 164.183 3.53E-02 -6.28E-02 4.22E-01 -9.40E-02 4.37E-01
67 singlet -60.845288 7.56 60968 164.023 2.02E-01 -7.05E-02 -1.02 -2.08E-01 1.04
68 singlet -60.844503 7.58 61140 163.560 1.13E-01 -1.13E-01 7.05E-01 3.15E-01 7.81E-01
69 singlet -60.843034 7.62 61463 162.702 3.40E-03 9.08E-02 -8.38E-02 -5.44E-02 1.35E-01
70 singlet -60.842596 7.63 61559 162.448 2.28E-02 1.36E-01 -6.64E-02 -3.15E-01 3.49E-01
71 singlet -60.841921 7.65 61707 162.058 6.13E-02 -5.13E-01 1.60E-01 -1.95E-01 5.72E-01
72 singlet -60.841230 7.67 61858 161.661 1.17E-02 2.49E-01 -3.91E-03 2.43E-02 2.50E-01
73 singlet -60.840620 7.69 61992 161.312 2.83E-02 -3.47E-01 -9.89E-02 -1.42E-01 3.88E-01
74 singlet -60.839752 7.71 62183 160.818 2.98E-02 -2.05E-01 3.23E-01 1.07E-01 3.97E-01
75 singlet -60.838973 7.73 62354 160.376 7.97E-04 7.04E-03 -5.83E-02 2.73E-02 6.48E-02
76 singlet -60.838883 7.73 62374 160.326 6.46E-03 1.83E-01 -1.35E-02 9.54E-03 1.84E-01
77 singlet -60.838697 7.74 62414 160.221 5.03E-03 -1.17E-01 -1.06E-01 3.62E-02 1.62E-01
78 singlet -60.838259 7.75 62510 159.975 2.86E-02 1.08E-01 3.72E-01 1.60E-02 3.88E-01
79 singlet -60.837781 7.76 62615 159.707 2.19E-02 5.11E-02 -3.32E-01 5.07E-02 3.40E-01
80 singlet -60.836162 7.81 62971 158.805 1.84E-02 1.30E-01 1.95E-01 -2.03E-01 3.10E-01
81 singlet -60.835327 7.83 63154 158.345 8.98E-03 9.21E-02 -1.19E-02 1.95E-01 2.16E-01
82 singlet -60.833913 7.87 63464 157.570 3.17E-03 -2.22E-02 9.49E-02 8.34E-02 1.28E-01
83 singlet -60.832739 7.90 63722 156.933 1.21E-02 -4.04E-02 -2.44E-01 -3.52E-02 2.50E-01
84 singlet -60.832323 7.91 63813 156.709 1.23E-02 2.29E-02 2.47E-01 4.31E-02 2.52E-01
85 singlet -60.830397 7.96 64236 155.677 2.93E-02 2.80E-01 -8.98E-02 -2.53E-01 3.88E-01
86 singlet -60.829975 7.98 64329 155.453 3.82E-02 2.22E-01 3.03E-01 -2.33E-01 4.42E-01
87 singlet -60.829360 7.99 64464 155.128 2.28E-02 3.24E-01 -2.87E-02 -1.03E-01 3.41E-01
88 singlet -60.829109 8.00 64519 154.996 6.28E-03 1.75E-01 3.50E-02 1.11E-02 1.79E-01
89 singlet -60.828599 8.01 64631 154.727 1.31E-02 2.10E-01 6.20E-02 -1.36E-01 2.58E-01
90 singlet -60.828511 8.02 64650 154.681 2.57E-02 2.41E-01 -2.46E-01 -1.10E-01 3.62E-01
91 singlet -60.828301 8.02 64696 154.570 2.81E-02 1.41E-01 2.93E-01 1.92E-01 3.78E-01
92 singlet -60.825391 8.10 65335 153.060 7.37E-03 -1.09E-02 5.55E-02 -1.84E-01 1.92E-01
93 singlet -60.824965 8.11 65428 152.841 1.79E-02 2.57E-01 -6.20E-02 -1.43E-01 3.00E-01
94 singlet -60.824616 8.12 65505 152.662 1.50E-03 -4.34E-02 -2.56E-02 -7.09E-02 8.70E-02
95 singlet -60.823857 8.14 65671 152.275 1.76E-02 -8.43E-02 -2.82E-01 -4.00E-02 2.97E-01
96 singlet -60.823427 8.15 65766 152.056 1.71E-02 -1.80E-01 9.33E-02 2.10E-01 2.92E-01
97 singlet -60.822119 8.19 66053 151.395 4.01E-03 -1.39E-01 2.33E-02 5.15E-03 1.41E-01
98 singlet -60.821990 8.19 66081 151.331 1.60E-02 -2.23E-01 1.25E-01 -1.18E-01 2.82E-01
99 singlet -60.821068 8.22 66284 150.869 1.30E-02 8.99E-02 2.37E-01 -1.07E-02 2.54E-01
100 singlet -60.820664 8.23 66372 150.667 4.85E-02 7.72E-02 -4.83E-01 -3.00E-02 4.90E-01
101 singlet -60.820304 8.24 66451 150.488 1.48E-02 -2.62E-01 -2.38E-03 -6.81E-02 2.71E-01
102 singlet -60.819836 8.25 66554 150.256 2.85E-03 -6.81E-02 -1.71E-02 -9.59E-02 1.18E-01
103 singlet -60.818480 8.29 66852 149.587 9.78E-03 -2.08E-01 5.08E-02 -4.51E-02 2.19E-01
104 singlet -60.818088 8.30 66938 149.395 1.42E-02 1.27E-01 2.23E-01 6.15E-02 2.64E-01
105 singlet -60.817909 8.30 66977 149.307 3.82E-02 -1.92E-01 3.88E-01 -8.90E-03 4.33E-01
106 singlet -60.817587 8.31 67048 149.149 9.10E-03 -2.09E-02 -2.10E-01 1.27E-02 2.11E-01
107 singlet -60.815581 8.37 67488 148.176 6.18E-03 1.34E-01 -8.80E-02 6.52E-02 1.73E-01
108 singlet -60.814876 8.39 67643 147.837 1.56E-02 1.81E-02 -1.10E-01 -2.51E-01 2.75E-01
109 singlet -60.814054 8.41 67823 147.444 5.01E-03 -1.50E-01 3.38E-02 -2.20E-02 1.56E-01
110 singlet -60.813361 8.43 67975 147.115 1.14E-02 -1.41E-01 -6.33E-02 1.77E-01 2.35E-01
111 singlet -60.812505 8.45 68163 146.709 2.51E-02 5.53E-02 -2.86E-01 -1.91E-01 3.48E-01
112 singlet -60.812083 8.46 68255 146.510 2.78E-02 -2.17E-01 -8.79E-02 2.81E-01 3.66E-01
113 singlet -60.811382 8.48 68409 146.181 1.06E-02 7.82E-02 1.09E-01 -1.81E-01 2.25E-01
114 singlet -60.810915 8.49 68512 145.962 1.15E-02 1.90E-01 7.85E-02 -1.14E-01 2.35E-01
115 singlet -60.810517 8.51 68599 145.776 8.91E-04 4.21E-03 2.43E-02 6.05E-02 6.54E-02
116 singlet -60.810037 8.52 68705 145.552 1.68E-02 -1.49E-01 1.39E-01 1.97E-01 2.84E-01
117 singlet -60.809685 8.53 68782 145.389 7.42E-03 3.12E-02 7.81E-02 -1.68E-01 1.88E-01
118 singlet -60.809606 8.53 68799 145.352 8.59E-03 -1.42E-01 6.50E-02 1.28E-01 2.02E-01
119 singlet -60.809065 8.54 68918 145.102 2.06E-02 3.04E-01 2.40E-02 7.08E-02 3.13E-01
120 singlet -60.808077 8.57 69135 144.647 5.46E-03 1.51E-01 -7.29E-04 5.48E-02 1.61E-01
121 singlet -60.807926 8.58 69168 144.577 2.21E-03 4.54E-02 8.61E-02 -3.22E-02 1.02E-01
122 singlet -60.807130 8.60 69343 144.213 8.59E-03 -1.77E-01 9.50E-02 1.45E-02 2.02E-01
123 singlet -60.806634 8.61 69451 143.987 1.46E-02 -1.70E-01 -1.30E-01 -1.52E-01 2.63E-01
124 singlet -60.805961 8.63 69599 143.682 2.92E-02 -3.54E-01 -4.90E-02 -1.01E-01 3.71E-01
125 singlet -60.804648 8.66 69887 143.089 6.38E-03 -1.01E-01 6.79E-02 -1.23E-01 1.73E-01
126 singlet -60.804093 8.68 70009 142.840 1.59E-02 2.25E-01 -1.14E-01 -1.05E-01 2.73E-01
127 singlet -60.803131 8.71 70220 142.411 9.70E-03 1.70E-01 1.27E-01 -1.46E-02 2.13E-01
128 singlet -60.802655 8.72 70325 142.199 6.69E-03 5.16E-02 -7.54E-02 -1.51E-01 1.77E-01
129 singlet -60.802435 8.73 70373 142.102 2.29E-02 3.13E-01 -8.20E-02 4.62E-02 3.27E-01
130 singlet -60.802365 8.73 70388 142.070 6.29E-03 7.66E-02 6.15E-02 -1.40E-01 1.71E-01
131 singlet -60.801628 8.75 70550 141.745 6.40E-03 -1.48E-01 7.23E-02 5.05E-02 1.72E-01
132 singlet -60.800560 8.78 70785 141.275 4.27E-02 4.19E-01 -1.49E-01 2.19E-02 4.45E-01
133 singlet -60.800198 8.79 70864 141.117 1.71E-02 2.83E-02 1.62E-01 -2.28E-01 2.81E-01
134 singlet -60.799169 8.81 71090 140.669 1.07E-02 -1.34E-01 1.27E-01 1.25E-01 2.23E-01
135 singlet -60.798633 8.83 71207 140.436 4.45E-02 -4.25E-01 1.08E-01 -1.15E-01 4.54E-01
136 singlet -60.798446 8.83 71248 140.355 6.90E-03 -1.73E-01 3.93E-02 1.96E-02 1.78E-01
137 singlet -60.798220 8.84 71298 140.258 7.71E-03 5.35E-02 5.38E-02 1.72E-01 1.88E-01
138 singlet -60.797450 8.86 71467 139.926 1.96E-02 1.54E-01 -2.01E-01 -1.61E-01 3.00E-01
139 singlet -60.797090 8.87 71546 139.771 9.57E-03 1.09E-01 1.31E-01 1.21E-01 2.09E-01
140 singlet -60.796203 8.89 71741 139.392 1.45E-02 1.87E-01 -1.53E-01 -9.01E-02 2.58E-01
141 singlet -60.795763 8.91 71837 139.205 7.73E-03 1.11E-02 9.19E-03 1.87E-01 1.88E-01
142 singlet -60.795091 8.92 71985 138.920 2.01E-03 1.71E-02 7.78E-02 -5.34E-02 9.59E-02
143 singlet -60.794617 8.94 72089 138.719 3.25E-03 1.16E-01 2.94E-02 2.01E-02 1.21E-01
144 singlet -60.794109 8.95 72200 138.505 1.80E-02 1.35E-01 2.45E-01 6.13E-02 2.86E-01
145 singlet -60.793510 8.97 72332 138.253 8.74E-03 -7.45E-02 8.13E-02 1.66E-01 1.99E-01
146 singlet -60.792593 8.99 72533 137.870 6.18E-02 2.93E-01 -1.95E-01 -3.95E-01 5.29E-01
147 singlet -60.792342 9.00 72588 137.765 3.32E-02 -2.07E-01 1.75E-01 2.77E-01 3.88E-01
148 singlet -60.791692 9.02 72731 137.495 1.68E-03 3.91E-02 -3.51E-02 -6.96E-02 8.72E-02
149 singlet -60.791485 9.02 72776 137.409 1.59E-02 -1.65E-01 -1.86E-01 -9.85E-02 2.68E-01
150 singlet -60.791196 9.03 72840 137.289 4.82E-02 2.26E-01 -2.86E-01 -2.91E-01 4.67E-01
151 singlet -60.790697 9.04 72949 137.083 9.73E-02 4.84E-01 -2.83E-01 -3.52E-01 6.62E-01
152 singlet -60.789893 9.07 73126 136.752 4.31E-02 -3.30E-01 2.11E-01 -2.00E-01 4.40E-01
153 singlet -60.789401 9.08 73234 136.551 7.97E-03 -3.76E-03 1.49E-01 -1.15E-01 1.89E-01
154 singlet -60.788931 9.09 73337 136.359 2.47E-02 -1.63E-01 -1.78E-02 2.90E-01 3.33E-01
155 singlet -60.788706 9.10 73386 136.267 1.32E-02 -9.90E-02 1.22E-01 1.85E-01 2.43E-01
156 singlet -60.787801 9.12 73585 135.899 2.15E-02 1.70E-01 -1.64E-01 -2.00E-01 3.10E-01
157 singlet -60.787704 9.13 73606 135.860 4.01E-03 -2.17E-02 -9.90E-02 -8.77E-02 1.34E-01
158 singlet -60.787297 9.14 73695 135.695 1.52E-02 1.43E-01 -2.17E-01 2.45E-02 2.61E-01
159 singlet -60.786927 9.15 73777 135.546 8.69E-03 1.68E-01 -1.00E-01 6.64E-03 1.96E-01
160 singlet -60.786671 9.15 73833 135.443 1.01E-02 -1.93E-01 -8.70E-02 -1.54E-02 2.12E-01
161 singlet -60.786486 9.16 73873 135.368 9.70E-03 -1.81E-01 8.46E-02 5.73E-02 2.08E-01
162 singlet -60.786134 9.17 73951 135.227 8.63E-03 -9.40E-02 -3.48E-02 1.68E-01 1.96E-01
163 singlet -60.785722 9.18 74041 135.062 3.17E-03 7.89E-02 5.34E-02 -7.08E-02 1.18E-01
164 singlet -60.785312 9.19 74131 134.898 3.18E-03 2.58E-02 1.26E-02 -1.15E-01 1.18E-01
165 singlet -60.784951 9.20 74210 134.754 1.27E-02 2.06E-01 -9.96E-02 -6.20E-02 2.37E-01
166 singlet -60.784581 9.21 74291 134.606 4.57E-04 -3.29E-03 2.52E-02 -3.71E-02 4.50E-02
167 singlet -60.784363 9.22 74339 134.520 5.90E-03 4.78E-02 1.50E-01 -3.26E-02 1.61E-01
168 singlet -60.783469 9.24 74535 134.166 1.57E-02 -2.50E-01 1.39E-03 -8.21E-02 2.64E-01
169 singlet -60.783261 9.25 74581 134.083 2.04E-02 -2.82E-01 8.31E-02 -6.11E-02 3.00E-01
170 singlet -60.782970 9.25 74645 133.969 5.32E-03 1.02E-01 -3.38E-02 -1.08E-01 1.53E-01
171 singlet -60.782453 9.27 74758 133.766 2.70E-03 9.70E-04 -5.12E-02 9.64E-02 1.09E-01
172 singlet -60.782264 9.27 74800 133.691 6.05E-03 -1.38E-01 -3.40E-02 -7.90E-02 1.63E-01
173 singlet -60.781599 9.29 74946 133.431 1.14E-03 5.61E-03 6.22E-02 3.37E-02 7.09E-02
174 singlet -60.781301 9.30 75011 133.315 1.85E-01 7.92E-01 -3.50E-01 -2.49E-01 9.01E-01
175 singlet -60.780782 9.31 75125 133.112 4.14E-02 -3.62E-01 2.25E-01 3.85E-03 4.26E-01
176 singlet -60.780233 9.33 75246 132.899 1.99E-02 -9.60E-04 -3.85E-02 -2.93E-01 2.95E-01
177 singlet -60.779716 9.34 75359 132.699 1.00E-02 3.29E-02 6.34E-02 -1.96E-01 2.09E-01
178 singlet -60.779327 9.35 75445 132.549 2.06E-02 1.26E-01 -5.52E-02 -2.66E-01 2.99E-01
179 singlet -60.779112 9.36 75492 132.466 5.75E-02 1.71E-01 -1.17E-01 4.55E-01 5.01E-01
180 singlet -60.778193 9.38 75694 132.113 8.07E-03 1.09E-01 8.44E-03 -1.51E-01 1.87E-01
181 singlet -60.777704 9.40 75801 131.926 2.00E-02 1.78E-01 9.00E-02 -2.17E-01 2.95E-01
182 singlet -60.777276 9.41 75895 131.763 1.73E-02 6.42E-03 1.11E-01 -2.50E-01 2.74E-01
183 singlet -60.776434 9.43 76080 131.443 1.74E-03 -3.05E-02 -4.93E-02 -6.46E-02 8.68E-02
184 singlet -60.775930 9.45 76190 131.252 3.68E-03 -5.32E-02 4.17E-02 -1.06E-01 1.26E-01
185 singlet -60.775516 9.46 76281 131.096 1.44E-02 4.72E-02 2.17E-01 1.13E-01 2.49E-01
186 singlet -60.774839 9.48 76430 130.841 9.48E-03 -6.74E-02 -1.17E-01 1.49E-01 2.02E-01
187 singlet -60.774740 9.48 76451 130.804 2.72E-02 3.36E-01 -5.87E-02 -2.17E-02 3.42E-01
188 singlet -60.774411 9.49 76523 130.680 8.74E-03 1.50E-01 -9.44E-02 -7.87E-02 1.94E-01
189 singlet -60.773898 9.50 76636 130.488 1.42E-03 4.95E-02 3.04E-02 5.24E-02 7.83E-02
190 singlet -60.773377 9.52 76750 130.294 1.62E-02 -1.13E-01 2.25E-01 -7.65E-02 2.63E-01
191 singlet -60.773219 9.52 76785 130.235 7.31E-03 -1.17E-01 -1.17E-01 -6.21E-02 1.77E-01
192 singlet -60.772645 9.54 76911 130.022 5.59E-02 -2.33E-01 2.34E-01 -3.60E-01 4.89E-01
193 singlet -60.771610 9.56 77138 129.639 1.85E-02 1.86E-01 2.73E-02 -2.08E-01 2.81E-01
194 singlet -60.771375 9.57 77190 129.552 2.32E-02 1.81E-01 1.27E-01 -2.23E-01 3.14E-01
195 singlet -60.770542 9.59 77373 129.246 1.72E-03 -2.80E-02 -9.31E-03 8.05E-02 8.57E-02
196 singlet -60.769944 9.61 77504 129.027 3.93E-03 1.24E-01 3.45E-02 5.93E-03 1.29E-01
197 singlet -60.769626 9.62 77574 128.911 2.75E-03 1.01E-01 2.55E-02 2.55E-02 1.08E-01
198 singlet -60.769463 9.62 77609 128.852 8.14E-03 -1.32E-01 1.03E-03 -1.30E-01 1.85E-01
199 singlet -60.768768 9.64 77762 128.599 7.84E-03 1.80E-01 1.18E-03 2.32E-02 1.82E-01
200 singlet -60.768356 9.65 77852 128.450 3.10E-03 1.09E-01 3.08E-02 1.17E-02 1.14E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.31Osc. strength : 1.40E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -13.1903 81a -8.8791 91.63
79a -13.1903 82a -8.7260 5.66
79a -13.1903 83a -8.1974 1.24
79a -13.1903 84a -7.9345 1.16

2 singlet∆E (eV): 3.35Osc. strength : 1.46E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -13.1186 81a -8.8791 22.73
80a -13.1186 82a -8.7260 73.56
80a -13.1186 84a -7.9345 2.63

3 singlet∆E (eV): 3.43Osc. strength : 2.46E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -13.1903 83a -8.1974 2.51
79a -13.1903 84a -7.9345 1.6
80a -13.1186 82a -8.7260 6.35
80a -13.1186 83a -8.1974 42.29
80a -13.1186 84a -7.9345 44.4

4 singlet∆E (eV): 3.43Osc. strength : 4.22E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -13.1903 82a -8.7260 4.56
79a -13.1903 83a -8.1974 63.58
79a -13.1903 84a -7.9345 24.88
80a -13.1186 83a -8.1974 1.44
80a -13.1186 84a -7.9345 2.62

5 singlet∆E (eV): 3.57Osc. strength : 2.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -13.5988 81a -8.8791 25.04
77a -13.5988 82a -8.7260 5.48
78a -13.3352 81a -8.8791 67.02

6 singlet∆E (eV): 3.63Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -13.5988 81a -8.8791 13.37
77a -13.5988 82a -8.7260 9.87
78a -13.3352 81a -8.8791 2.75
78a -13.3352 82a -8.7260 71.7

7 singlet∆E (eV): 3.76Osc. strength : 2.96E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -13.1186 81a -8.8791 75.99
80a -13.1186 82a -8.7260 19.46
80a -13.1186 83a -8.1974 2.18
80a -13.1186 84a -7.9345 2.11

8 singlet∆E (eV): 3.95Osc. strength : 3.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -13.5988 81a -8.8791 50.71
77a -13.5988 82a -8.7260 3.63
78a -13.3352 81a -8.8791 23.42
78a -13.3352 82a -8.7260 10
79a -13.1903 82a -8.7260 10.32

9 singlet∆E (eV): 3.95Osc. strength : 9.56E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -13.5988 81a -8.8791 5.76
78a -13.3352 81a -8.8791 2.54
78a -13.3352 82a -8.7260 2.12
79a -13.1903 81a -8.8791 6.45
79a -13.1903 82a -8.7260 78.93
79a -13.1903 83a -8.1974 2.49

10 singlet∆E (eV): 4.13Osc. strength : 8.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -13.5988 81a -8.8791 3.24
77a -13.5988 82a -8.7260 78.73
78a -13.3352 81a -8.8791 2.51
78a -13.3352 82a -8.7260 14.31

11 singlet∆E (eV): 4.57Osc. strength : 1.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -13.1186 83a -8.1974 52.68
80a -13.1186 84a -7.9345 46.71

12 singlet∆E (eV): 4.68Osc. strength : 3.11E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -13.5988 83a -8.1974 2.76
77a -13.5988 84a -7.9345 5.13
78a -13.3352 83a -8.1974 85.79
78a -13.3352 84a -7.9345 3.43

13 singlet∆E (eV): 4.71Osc. strength : 3.41E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -13.1903 83a -8.1974 28.96
79a -13.1903 84a -7.9345 70.57

14 singlet∆E (eV): 4.85Osc. strength : 8.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -13.5988 83a -8.1974 43.06
77a -13.5988 84a -7.9345 4.64
78a -13.3352 83a -8.1974 3.68
78a -13.3352 84a -7.9345 47.16

15 singlet∆E (eV): 5.28Osc. strength : 6.14E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -13.5988 84a -7.9345 80.88
78a -13.3352 83a -8.1974 4.68
78a -13.3352 84a -7.9345 2.49
80a -13.1186 85a -6.9537 2.66

16 singlet∆E (eV): 5.40Osc. strength : 3.49E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -13.5988 83a -8.1974 39.2
77a -13.5988 84a -7.9345 1.77
78a -13.3352 84a -7.9345 31.18
78a -13.3352 85a -6.9537 2.71
79a -13.1903 86a -6.3663 1.21
80a -13.1186 85a -6.9537 11.22

17 singlet∆E (eV): 5.51Osc. strength : 6.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -15.2558 81a -8.8791 1.57
77a -13.5988 83a -8.1974 3.67
78a -13.3352 84a -7.9345 4.05
78a -13.3352 85a -6.9537 9.62
80a -13.1186 85a -6.9537 75.28
80a -13.1186 87a -5.9401 1.34

18 singlet∆E (eV): 5.57Osc. strength : 2.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -15.2558 81a -8.8791 18.05
76a -15.2558 82a -8.7260 1.75
77a -13.5988 83a -8.1974 1.17
78a -13.3352 84a -7.9345 1.71
78a -13.3352 85a -6.9537 66.91
79a -13.1903 85a -6.9537 2.65
80a -13.1186 85a -6.9537 2.79

19 singlet∆E (eV): 5.59Osc. strength : 2.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -15.4618 81a -8.8791 8.79
76a -15.2558 81a -8.8791 59.44
76a -15.2558 82a -8.7260 3.7
78a -13.3352 84a -7.9345 1.16
78a -13.3352 85a -6.9537 10.99
79a -13.1903 85a -6.9537 8.03
80a -13.1186 85a -6.9537 3.24

20 singlet∆E (eV): 5.62Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -15.4618 81a -8.8791 2.22
76a -15.2558 81a -8.8791 2.05
78a -13.3352 85a -6.9537 5.1
79a -13.1903 85a -6.9537 78.53
79a -13.1903 86a -6.3663 7.4
79a -13.1903 88a -5.8260 1.01

21 singlet∆E (eV): 5.81Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -15.4618 81a -8.8791 19.48
75a -15.4618 82a -8.7260 51.99
76a -15.2558 81a -8.8791 3.98
76a -15.2558 82a -8.7260 22.16

22 singlet∆E (eV): 5.85Osc. strength : 5.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -13.5988 85a -6.9537 88.01
77a -13.5988 86a -6.3663 1.55
78a -13.3352 86a -6.3663 6.21
78a -13.3352 88a -5.8260 1.17

23 singlet∆E (eV): 5.86Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -16.4308 83a -8.1974 1.07
74a -16.4308 84a -7.9345 1.07
75a -15.4618 81a -8.8791 40.53
76a -15.2558 82a -8.7260 47.01

24 singlet∆E (eV): 6.04Osc. strength : 4.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -15.4618 81a -8.8791 1.46
75a -15.4618 82a -8.7260 9.91
76a -15.2558 81a -8.8791 1.43
76a -15.2558 82a -8.7260 4.51
79a -13.1903 85a -6.9537 6.94
79a -13.1903 86a -6.3663 56.15
79a -13.1903 87a -5.9401 2.83
79a -13.1903 88a -5.8260 3.62
79a -13.1903 89a -5.7681 2.54
79a -13.1903 90a -5.3367 2.38

25 singlet∆E (eV): 6.10Osc. strength : 2.63E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -16.5715 83a -8.1974 3.71
73a -16.5715 84a -7.9345 1.12
74a -16.4308 83a -8.1974 1.07
74a -16.4308 84a -7.9345 2.1
75a -15.4618 81a -8.8791 16.63
75a -15.4618 82a -8.7260 27.65
76a -15.2558 81a -8.8791 6.97
76a -15.2558 82a -8.7260 8.08
78a -13.3352 86a -6.3663 1.83
79a -13.1903 86a -6.3663 17.39

26 singlet∆E (eV): 6.17Osc. strength : 7.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -15.4618 82a -8.7260 2.24
76a -15.2558 82a -8.7260 1.56
80a -13.1186 85a -6.9537 1.89
80a -13.1186 86a -6.3663 55.43
80a -13.1186 87a -5.9401 22.1
80a -13.1186 88a -5.8260 4.6
80a -13.1186 89a -5.7681 3.81
80a -13.1186 92a -5.2081 1.07

27 singlet∆E (eV): 6.20Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -13.5988 85a -6.9537 7.28
77a -13.5988 86a -6.3663 12.34
77a -13.5988 87a -5.9401 1.25
77a -13.5988 89a -5.7681 1.91
78a -13.3352 86a -6.3663 69.29

28 singlet∆E (eV): 6.30Osc. strength : 3.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -15.2558 83a -8.1974 29.82
80a -13.1186 86a -6.3663 16.86
80a -13.1186 87a -5.9401 35.97
80a -13.1186 88a -5.8260 7.9
80a -13.1186 92a -5.2081 1.21

29 singlet∆E (eV): 6.34Osc. strength : 7.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -15.2558 83a -8.1974 56.81
78a -13.3352 87a -5.9401 2.46
80a -13.1186 86a -6.3663 16.86
80a -13.1186 87a -5.9401 12.09
80a -13.1186 88a -5.8260 2.67

30 singlet∆E (eV): 6.40Osc. strength : 9.01E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -15.2558 83a -8.1974 1.33
77a -13.5988 86a -6.3663 33.47
77a -13.5988 87a -5.9401 2.05
77a -13.5988 88a -5.8260 3.95
78a -13.3352 86a -6.3663 8.01
78a -13.3352 87a -5.9401 34.96
78a -13.3352 88a -5.8260 1.36
78a -13.3352 89a -5.7681 6.76
78a -13.3352 90a -5.3367 1.23

31 singlet∆E (eV): 6.49Osc. strength : 1.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -15.4618 83a -8.1974 27.42
77a -13.5988 86a -6.3663 16.58
77a -13.5988 87a -5.9401 5.86
78a -13.3352 86a -6.3663 4.45
78a -13.3352 87a -5.9401 16.21
78a -13.3352 88a -5.8260 9.47
78a -13.3352 89a -5.7681 7.81
79a -13.1903 87a -5.9401 2.93
79a -13.1903 88a -5.8260 2.69

32 singlet∆E (eV): 6.50Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -15.4618 83a -8.1974 45.17
76a -15.2558 84a -7.9345 1.35
77a -13.5988 86a -6.3663 7.85
77a -13.5988 87a -5.9401 2.94
78a -13.3352 86a -6.3663 2.6
78a -13.3352 87a -5.9401 10.37
78a -13.3352 88a -5.8260 7.61
78a -13.3352 89a -5.7681 1.81
79a -13.1903 87a -5.9401 3.31
79a -13.1903 88a -5.8260 6.32

33 singlet∆E (eV): 6.55Osc. strength : 3.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -15.4618 83a -8.1974 17.28
79a -13.1903 86a -6.3663 12.1
79a -13.1903 87a -5.9401 21.26
79a -13.1903 88a -5.8260 25.39
79a -13.1903 89a -5.7681 12.81
79a -13.1903 90a -5.3367 1.67
79a -13.1903 91a -5.2950 3.63

34 singlet∆E (eV): 6.57Osc. strength : 1.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -15.2558 84a -7.9345 4.21
80a -13.1186 86a -6.3663 1.56
80a -13.1186 87a -5.9401 14.74
80a -13.1186 88a -5.8260 46.56
80a -13.1186 89a -5.7681 21.29
80a -13.1186 90a -5.3367 3.22

35 singlet∆E (eV): 6.61Osc. strength : 3.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -15.4618 84a -7.9345 2.27
76a -15.2558 83a -8.1974 1.53
76a -15.2558 84a -7.9345 79.97
79a -13.1903 89a -5.7681 1.09
80a -13.1186 87a -5.9401 1.38
80a -13.1186 88a -5.8260 4.57

36 singlet∆E (eV): 6.67Osc. strength : 5.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -16.5715 81a -8.8791 1.1
74a -16.4308 81a -8.8791 4.21
74a -16.4308 82a -8.7260 2.61
77a -13.5988 86a -6.3663 3.78
77a -13.5988 87a -5.9401 4.13
77a -13.5988 89a -5.7681 2.21
77a -13.5988 90a -5.3367 1.31
78a -13.3352 87a -5.9401 13.95
78a -13.3352 88a -5.8260 45.22
78a -13.3352 89a -5.7681 3.16

37 singlet∆E (eV): 6.68Osc. strength : 3.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -13.3352 87a -5.9401 1.66
78a -13.3352 88a -5.8260 3.36
79a -13.1903 87a -5.9401 24.35
79a -13.1903 89a -5.7681 58.98
79a -13.1903 90a -5.3367 1.81
80a -13.1186 89a -5.7681 1.19

38 singlet∆E (eV): 6.70Osc. strength : 5.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -15.2558 84a -7.9345 1.17
78a -13.3352 88a -5.8260 1.03
80a -13.1186 86a -6.3663 3.23
80a -13.1186 87a -5.9401 2.09
80a -13.1186 88a -5.8260 16.99
80a -13.1186 89a -5.7681 59.45
80a -13.1186 91a -5.2950 4.75
80a -13.1186 92a -5.2081 1.72
80a -13.1186 93a -4.9950 2.03

39 singlet∆E (eV): 6.73Osc. strength : 4.50E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -16.4308 81a -8.8791 3.43
75a -15.4618 84a -7.9345 5.26
77a -13.5988 86a -6.3663 15.19
77a -13.5988 88a -5.8260 5.79
77a -13.5988 89a -5.7681 2.59
77a -13.5988 91a -5.2950 1.45
78a -13.3352 86a -6.3663 1.58
78a -13.3352 89a -5.7681 54.48
78a -13.3352 92a -5.2081 1.67
80a -13.1186 89a -5.7681 1.15

40 singlet∆E (eV): 6.77Osc. strength : 6.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -16.5715 81a -8.8791 5.01
74a -16.4308 81a -8.8791 1.98
75a -15.4618 84a -7.9345 75.15
76a -15.2558 84a -7.9345 2.53
78a -13.3352 89a -5.7681 4.89
79a -13.1903 87a -5.9401 2.25

41 singlet∆E (eV): 6.78Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -16.4308 81a -8.8791 80.48
74a -16.4308 82a -8.7260 1.6
75a -15.4618 84a -7.9345 3.15
77a -13.5988 87a -5.9401 2.13
77a -13.5988 88a -5.8260 1.2
78a -13.3352 89a -5.7681 3.85
79a -13.1903 87a -5.9401 1.2

42 singlet∆E (eV): 6.80Osc. strength : 8.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -16.4308 81a -8.8791 1.16
75a -15.4618 84a -7.9345 2.34
79a -13.1903 87a -5.9401 32.07
79a -13.1903 88a -5.8260 30.27
79a -13.1903 89a -5.7681 5.77
79a -13.1903 90a -5.3367 21.93
79a -13.1903 91a -5.2950 1.76

43 singlet∆E (eV): 6.87Osc. strength : 7.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -16.5715 81a -8.8791 4.89
74a -16.4308 81a -8.8791 2.38
74a -16.4308 82a -8.7260 25.22
75a -15.4618 84a -7.9345 1.2
77a -13.5988 87a -5.9401 16.11
77a -13.5988 88a -5.8260 19.14
77a -13.5988 90a -5.3367 2.43
78a -13.3352 86a -6.3663 1
78a -13.3352 88a -5.8260 1.93
78a -13.3352 89a -5.7681 2.52

44 singlet∆E (eV): 6.93Osc. strength : 7.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -16.5715 81a -8.8791 49.71
73a -16.5715 82a -8.7260 1.06
73a -16.5715 83a -8.1974 1.65
75a -15.4618 84a -7.9345 1.45
77a -13.5988 87a -5.9401 16.3
77a -13.5988 90a -5.3367 4.16
77a -13.5988 92a -5.2081 1.15
78a -13.3352 88a -5.8260 5.38
78a -13.3352 90a -5.3367 3.86
78a -13.3352 91a -5.2950 2.52

45 singlet∆E (eV): 6.95Osc. strength : 2.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -13.5988 86a -6.3663 1.23
77a -13.5988 87a -5.9401 6.03
77a -13.5988 88a -5.8260 1.95
77a -13.5988 89a -5.7681 63.54
78a -13.3352 86a -6.3663 1.62
78a -13.3352 87a -5.9401 2.44
78a -13.3352 88a -5.8260 1.55
78a -13.3352 89a -5.7681 2.58
78a -13.3352 91a -5.2950 8.4
78a -13.3352 92a -5.2081 2.89

46 singlet∆E (eV): 6.96Osc. strength : 2.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -13.5988 87a -5.9401 1.67
79a -13.1903 87a -5.9401 2.31
79a -13.1903 88a -5.8260 21.51
79a -13.1903 89a -5.7681 3.64
79a -13.1903 90a -5.3367 55.38
79a -13.1903 92a -5.2081 5.85
79a -13.1903 96a -4.7243 2.23

47 singlet∆E (eV): 7.02Osc. strength : 1.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -16.5715 81a -8.8791 8.92
73a -16.5715 82a -8.7260 13.3
74a -16.4308 82a -8.7260 7.78
77a -13.5988 87a -5.9401 26.71
77a -13.5988 88a -5.8260 8.13
77a -13.5988 89a -5.7681 2.98
78a -13.3352 87a -5.9401 3.69
78a -13.3352 88a -5.8260 9.59
78a -13.3352 89a -5.7681 1.61
78a -13.3352 90a -5.3367 2.71

48 singlet∆E (eV): 7.06Osc. strength : 7.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -16.5715 82a -8.7260 33.62
74a -16.4308 82a -8.7260 17.08
77a -13.5988 88a -5.8260 16.58
77a -13.5988 89a -5.7681 3.51
77a -13.5988 90a -5.3367 1.04
78a -13.3352 87a -5.9401 5.02
78a -13.3352 89a -5.7681 1.24
78a -13.3352 90a -5.3367 2.26
78a -13.3352 91a -5.2950 1.11
78a -13.3352 92a -5.2081 6.04

49 singlet∆E (eV): 7.07Osc. strength : 6.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -16.5715 82a -8.7260 44.05
73a -16.5715 83a -8.1974 1.02
74a -16.4308 82a -8.7260 21.05
74a -16.4308 83a -8.1974 1.58
77a -13.5988 87a -5.9401 1.82
77a -13.5988 88a -5.8260 1.72
77a -13.5988 90a -5.3367 5.14
78a -13.3352 88a -5.8260 4.38
78a -13.3352 90a -5.3367 3.8
78a -13.3352 93a -4.9950 1.02

50 singlet∆E (eV): 7.11Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -13.1186 88a -5.8260 7.16
80a -13.1186 90a -5.3367 9.29
80a -13.1186 91a -5.2950 11.17
80a -13.1186 92a -5.2081 31.66
80a -13.1186 93a -4.9950 27.82
80a -13.1186 95a -4.8164 1.91
80a -13.1186 96a -4.7243 5.13

51 singlet∆E (eV): 7.13Osc. strength : 5.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -13.1903 87a -5.9401 2.11
79a -13.1903 88a -5.8260 3.32
79a -13.1903 90a -5.3367 3.24
79a -13.1903 91a -5.2950 33.3
79a -13.1903 92a -5.2081 34.11
79a -13.1903 93a -4.9950 10.78
79a -13.1903 94a -4.8934 1.27
79a -13.1903 95a -4.8164 2.41
79a -13.1903 96a -4.7243 3.2

52 singlet∆E (eV): 7.20Osc. strength : 1.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -13.1186 89a -5.7681 6.8
80a -13.1186 90a -5.3367 10.51
80a -13.1186 91a -5.2950 62.8
80a -13.1186 92a -5.2081 6.6
80a -13.1186 94a -4.8934 2.14
80a -13.1186 95a -4.8164 5.01

53 singlet∆E (eV): 7.21Osc. strength : 4.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -13.5988 88a -5.8260 15.04
77a -13.5988 90a -5.3367 4.3
77a -13.5988 93a -4.9950 1.56
78a -13.3352 90a -5.3367 14.02
78a -13.3352 91a -5.2950 1.62
78a -13.3352 92a -5.2081 2.21
78a -13.3352 93a -4.9950 1
80a -13.1186 87a -5.9401 1.18
80a -13.1186 88a -5.8260 1.32
80a -13.1186 89a -5.7681 1.42

54 singlet∆E (eV): 7.21Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -13.5988 88a -5.8260 16.71
77a -13.5988 90a -5.3367 4.26
77a -13.5988 91a -5.2950 1.09
77a -13.5988 93a -4.9950 2.27
78a -13.3352 90a -5.3367 13.73
78a -13.3352 91a -5.2950 3.53
78a -13.3352 92a -5.2081 5.1
80a -13.1186 88a -5.8260 1.44
80a -13.1186 90a -5.3367 23.51
80a -13.1186 92a -5.2081 14.26

55 singlet∆E (eV): 7.24Osc. strength : 1.38E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -16.5715 83a -8.1974 1.26
74a -16.4308 82a -8.7260 2.08
74a -16.4308 83a -8.1974 2.36
75a -15.4618 85a -6.9537 4.15
76a -15.2558 85a -6.9537 68.97
76a -15.2558 86a -6.3663 1.17
77a -13.5988 92a -5.2081 1.99
78a -13.3352 92a -5.2081 5.32
78a -13.3352 93a -4.9950 3.51

56 singlet∆E (eV): 7.29Osc. strength : 2.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -16.5715 81a -8.8791 3.95
73a -16.5715 82a -8.7260 1.11
74a -16.4308 83a -8.1974 3.43
76a -15.2558 85a -6.9537 7.21
77a -13.5988 87a -5.9401 1.97
77a -13.5988 90a -5.3367 2.48
77a -13.5988 91a -5.2950 1.1
77a -13.5988 92a -5.2081 7.85
77a -13.5988 93a -4.9950 1.64
78a -13.3352 90a -5.3367 1.74

57 singlet∆E (eV): 7.32Osc. strength : 4.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -16.5715 81a -8.8791 1.92
73a -16.5715 83a -8.1974 8.54
73a -16.5715 84a -7.9345 2.73
74a -16.4308 83a -8.1974 19.96
74a -16.4308 84a -7.9345 4.62
76a -15.2558 85a -6.9537 7.64
77a -13.5988 87a -5.9401 1.57
77a -13.5988 89a -5.7681 3.78
78a -13.3352 91a -5.2950 7.08
78a -13.3352 92a -5.2081 5.12

58 singlet∆E (eV): 7.33Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -16.5715 83a -8.1974 4.58
73a -16.5715 84a -7.9345 1.55
74a -16.4308 82a -8.7260 1.1
74a -16.4308 83a -8.1974 14.35
74a -16.4308 84a -7.9345 3.41
76a -15.2558 85a -6.9537 3.03
78a -13.3352 91a -5.2950 1.54
79a -13.1903 89a -5.7681 1.9
79a -13.1903 91a -5.2950 33.85
79a -13.1903 92a -5.2081 23.07

59 singlet∆E (eV): 7.34Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -16.5715 83a -8.1974 1.52
74a -16.4308 82a -8.7260 1.18
74a -16.4308 83a -8.1974 3.63
77a -13.5988 87a -5.9401 3.49
77a -13.5988 89a -5.7681 10.39
78a -13.3352 89a -5.7681 1.19
78a -13.3352 91a -5.2950 51.17
78a -13.3352 92a -5.2081 6.99
79a -13.1903 91a -5.2950 5.44
79a -13.1903 92a -5.2081 4.78

60 singlet∆E (eV): 7.39Osc. strength : 4.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -17.4785 81a -8.8791 1.03
73a -16.5715 81a -8.8791 2.27
74a -16.4308 82a -8.7260 1.34
77a -13.5988 90a -5.3367 4.29
77a -13.5988 91a -5.2950 7.5
78a -13.3352 90a -5.3367 15.84
78a -13.3352 92a -5.2081 12.42
78a -13.3352 93a -4.9950 25.44
78a -13.3352 94a -4.8934 1.56
80a -13.1186 90a -5.3367 3.82

61 singlet∆E (eV): 7.40Osc. strength : 6.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -13.5988 90a -5.3367 1.02
77a -13.5988 91a -5.2950 2.06
78a -13.3352 90a -5.3367 3.2
78a -13.3352 92a -5.2081 2.54
78a -13.3352 93a -4.9950 5.03
80a -13.1186 90a -5.3367 15.85
80a -13.1186 91a -5.2950 5.86
80a -13.1186 92a -5.2081 11.23
80a -13.1186 93a -4.9950 38.51
80a -13.1186 95a -4.8164 5.98

62 singlet∆E (eV): 7.46Osc. strength : 3.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -17.5455 81a -8.8791 3.55
72a -17.4785 81a -8.8791 71.28
72a -17.4785 82a -8.7260 1.9
73a -16.5715 83a -8.1974 5.14
74a -16.4308 83a -8.1974 1.31
74a -16.4308 84a -7.9345 1.01
77a -13.5988 90a -5.3367 1.22
77a -13.5988 92a -5.2081 1.1
78a -13.3352 90a -5.3367 1.04
79a -13.1903 94a -4.8934 2.59

63 singlet∆E (eV): 7.49Osc. strength : 3.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -17.4785 81a -8.8791 8.98
73a -16.5715 83a -8.1974 4.67
74a -16.4308 83a -8.1974 2.51
77a -13.5988 90a -5.3367 1.19
77a -13.5988 91a -5.2950 1.35
79a -13.1903 90a -5.3367 3.07
79a -13.1903 92a -5.2081 5.45
79a -13.1903 93a -4.9950 10.16
79a -13.1903 94a -4.8934 27.49
79a -13.1903 95a -4.8164 13.23

64 singlet∆E (eV): 7.50Osc. strength : 7.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -15.4618 85a -6.9537 5.99
79a -13.1903 92a -5.2081 1.19
79a -13.1903 93a -4.9950 2.54
79a -13.1903 94a -4.8934 6.48
79a -13.1903 95a -4.8164 2.44
80a -13.1186 87a -5.9401 1.24
80a -13.1186 90a -5.3367 3.93
80a -13.1186 91a -5.2950 4.57
80a -13.1186 93a -4.9950 1.12
80a -13.1186 94a -4.8934 32.41

65 singlet∆E (eV): 7.51Osc. strength : 7.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -16.4308 83a -8.1974 2.45
75a -15.4618 85a -6.9537 70.49
75a -15.4618 86a -6.3663 2.05
76a -15.2558 85a -6.9537 3.36
76a -15.2558 86a -6.3663 2.03
77a -13.5988 90a -5.3367 1.85
77a -13.5988 91a -5.2950 1.77
78a -13.3352 90a -5.3367 1.52
80a -13.1186 94a -4.8934 2.53
80a -13.1186 95a -4.8164 2.68

66 singlet∆E (eV): 7.55Osc. strength : 3.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -16.5715 83a -8.1974 4.04
74a -16.4308 83a -8.1974 1.61
75a -15.4618 85a -6.9537 3.15
77a -13.5988 90a -5.3367 31.74
77a -13.5988 91a -5.2950 4.17
77a -13.5988 92a -5.2081 2.09
77a -13.5988 93a -4.9950 3.97
78a -13.3352 90a -5.3367 12.22
78a -13.3352 93a -4.9950 4.49
78a -13.3352 94a -4.8934 13.94

67 singlet∆E (eV): 7.56Osc. strength : 2.02E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -17.4785 81a -8.8791 2.84
73a -16.5715 83a -8.1974 28.35
73a -16.5715 84a -7.9345 1.58
74a -16.4308 83a -8.1974 8.36
75a -15.4618 81a -8.8791 1.42
75a -15.4618 82a -8.7260 1.1
77a -13.5988 90a -5.3367 2.02
77a -13.5988 91a -5.2950 9.05
77a -13.5988 93a -4.9950 3.59
78a -13.3352 92a -5.2081 1.94

68 singlet∆E (eV): 7.58Osc. strength : 1.13E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -17.4785 82a -8.7260 2.09
73a -16.5715 83a -8.1974 10.93
74a -16.4308 82a -8.7260 1.24
74a -16.4308 83a -8.1974 4.6
75a -15.4618 85a -6.9537 1.23
77a -13.5988 91a -5.2950 47.71
77a -13.5988 92a -5.2081 4.39
77a -13.5988 93a -4.9950 1.66
78a -13.3352 89a -5.7681 1.5
78a -13.3352 92a -5.2081 3.15

69 singlet∆E (eV): 7.62Osc. strength : 3.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -17.4785 82a -8.7260 1.59
77a -13.5988 91a -5.2950 1.24
80a -13.1186 90a -5.3367 1.81
80a -13.1186 91a -5.2950 1.06
80a -13.1186 92a -5.2081 2.74
80a -13.1186 93a -4.9950 2.34
80a -13.1186 94a -4.8934 8.4
80a -13.1186 96a -4.7243 57.66
80a -13.1186 97a -4.5747 13.48
80a -13.1186 98a -4.3897 2.12

70 singlet∆E (eV): 7.63Osc. strength : 2.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -19.0453 82a -8.7260 1.12
70a -17.7133 81a -8.8791 2.81
71a -17.5455 81a -8.8791 11.76
71a -17.5455 82a -8.7260 23.96
72a -17.4785 81a -8.8791 2.6
72a -17.4785 82a -8.7260 34.18
77a -13.5988 90a -5.3367 1.33
77a -13.5988 91a -5.2950 2.88
78a -13.3352 94a -4.8934 4.35
78a -13.3352 95a -4.8164 2.2

71 singlet∆E (eV): 7.65Osc. strength : 6.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -17.5455 82a -8.7260 1.22
72a -17.4785 82a -8.7260 1.17
73a -16.5715 81a -8.8791 2.3
77a -13.5988 90a -5.3367 15.98
77a -13.5988 91a -5.2950 1.43
77a -13.5988 92a -5.2081 6.52
77a -13.5988 93a -4.9950 2.14
77a -13.5988 94a -4.8934 2.33
77a -13.5988 95a -4.8164 5.95
78a -13.3352 92a -5.2081 1.11

72 singlet∆E (eV): 7.67Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -13.5988 90a -5.3367 1.07
77a -13.5988 91a -5.2950 1.89
77a -13.5988 92a -5.2081 7.15
77a -13.5988 94a -4.8934 2.72
77a -13.5988 95a -4.8164 1.08
78a -13.3352 93a -4.9950 2.93
78a -13.3352 94a -4.8934 6.58
78a -13.3352 95a -4.8164 1.68
79a -13.1903 90a -5.3367 1.26
79a -13.1903 91a -5.2950 1.19

73 singlet∆E (eV): 7.69Osc. strength : 2.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -17.7133 81a -8.8791 1.92
72a -17.4785 81a -8.8791 1.86
73a -16.5715 81a -8.8791 1.89
73a -16.5715 83a -8.1974 1.03
77a -13.5988 90a -5.3367 1.05
77a -13.5988 91a -5.2950 2.31
77a -13.5988 92a -5.2081 45.33
77a -13.5988 93a -4.9950 2.26
77a -13.5988 94a -4.8934 3.7
78a -13.3352 92a -5.2081 1.71

74 singlet∆E (eV): 7.71Osc. strength : 2.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -17.5455 82a -8.7260 2.27
74a -16.4308 82a -8.7260 1.01
74a -16.4308 83a -8.1974 10.02
74a -16.4308 84a -7.9345 27.33
77a -13.5988 91a -5.2950 1.06
77a -13.5988 93a -4.9950 1.08
77a -13.5988 94a -4.8934 4.74
77a -13.5988 96a -4.7243 1.97
78a -13.3352 93a -4.9950 1.64
78a -13.3352 94a -4.8934 5.52

75 singlet∆E (eV): 7.73Osc. strength : 7.97E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -17.7133 81a -8.8791 2.41
71a -17.5455 82a -8.7260 1.89
79a -13.1903 93a -4.9950 19.39
79a -13.1903 94a -4.8934 4.43
79a -13.1903 95a -4.8164 56.85
79a -13.1903 96a -4.7243 6.03
79a -13.1903 97a -4.5747 1.33

76 singlet∆E (eV): 7.73Osc. strength : 6.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -17.7133 81a -8.8791 11.31
70a -17.7133 82a -8.7260 6.66
71a -17.5455 81a -8.8791 2.53
71a -17.5455 82a -8.7260 33.18
72a -17.4785 82a -8.7260 26.06
74a -16.4308 83a -8.1974 1.2
74a -16.4308 84a -7.9345 1.67
78a -13.3352 95a -4.8164 1.7
78a -13.3352 96a -4.7243 2.43
79a -13.1903 95a -4.8164 3.64

77 singlet∆E (eV): 7.74Osc. strength : 5.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -17.5455 82a -8.7260 1.63
74a -16.4308 83a -8.1974 1.93
74a -16.4308 84a -7.9345 5.06
78a -13.3352 94a -4.8934 1.08
78a -13.3352 96a -4.7243 1.52
80a -13.1186 93a -4.9950 10.84
80a -13.1186 94a -4.8934 31.51
80a -13.1186 95a -4.8164 33.3
80a -13.1186 96a -4.7243 2.06
80a -13.1186 97a -4.5747 1.94

78 singlet∆E (eV): 7.75Osc. strength : 2.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -17.7133 81a -8.8791 1.57
70a -17.7133 82a -8.7260 2.94
71a -17.5455 81a -8.8791 4.88
71a -17.5455 82a -8.7260 4.15
72a -17.4785 82a -8.7260 2.9
74a -16.4308 83a -8.1974 8.37
74a -16.4308 84a -7.9345 27.94
77a -13.5988 96a -4.7243 1.88
78a -13.3352 94a -4.8934 2.39
78a -13.3352 95a -4.8164 3.47

79 singlet∆E (eV): 7.76Osc. strength : 2.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -17.7133 81a -8.8791 49.07
70a -17.7133 82a -8.7260 8
71a -17.5455 81a -8.8791 12.38
71a -17.5455 82a -8.7260 1.91
72a -17.4785 81a -8.8791 1.06
72a -17.4785 82a -8.7260 8.91
74a -16.4308 84a -7.9345 2.89
77a -13.5988 92a -5.2081 2.16
78a -13.3352 96a -4.7243 3.98

80 singlet∆E (eV): 7.81Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -17.4785 82a -8.7260 1.29
74a -16.4308 84a -7.9345 2.76
77a -13.5988 93a -4.9950 4.55
77a -13.5988 95a -4.8164 7.24
78a -13.3352 93a -4.9950 3.4
78a -13.3352 94a -4.8934 4.6
78a -13.3352 95a -4.8164 24.07
78a -13.3352 96a -4.7243 30.11
79a -13.1903 96a -4.7243 5.34

81 singlet∆E (eV): 7.83Osc. strength : 8.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -13.3352 95a -4.8164 2.1
78a -13.3352 96a -4.7243 2.88
79a -13.1903 92a -5.2081 9.65
79a -13.1903 94a -4.8934 1.24
79a -13.1903 95a -4.8164 4.93
79a -13.1903 96a -4.7243 58.22
79a -13.1903 97a -4.5747 4.44
79a -13.1903 98a -4.3897 5.24
79a -13.1903 99a -4.2518 3.25

82 singlet∆E (eV): 7.87Osc. strength : 3.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -13.1186 94a -4.8934 1.28
80a -13.1186 96a -4.7243 16.11
80a -13.1186 97a -4.5747 68.3
80a -13.1186 98a -4.3897 7.76

83 singlet∆E (eV): 7.90Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -16.5715 83a -8.1974 4.9
73a -16.5715 84a -7.9345 30.65
74a -16.4308 84a -7.9345 1.06
77a -13.5988 91a -5.2950 1.33
77a -13.5988 92a -5.2081 5.24
77a -13.5988 93a -4.9950 20.11
77a -13.5988 94a -4.8934 5.74
78a -13.3352 93a -4.9950 3.63
78a -13.3352 96a -4.7243 6.46
78a -13.3352 97a -4.5747 8.96

84 singlet∆E (eV): 7.91Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -17.5455 84a -7.9345 1.06
73a -16.5715 83a -8.1974 6.25
73a -16.5715 84a -7.9345 43.03
77a -13.5988 92a -5.2081 1.92
77a -13.5988 93a -4.9950 22.03
77a -13.5988 94a -4.8934 4.73
78a -13.3352 93a -4.9950 2.58
78a -13.3352 96a -4.7243 3.02
78a -13.3352 97a -4.5747 2.76

85 singlet∆E (eV): 7.96Osc. strength : 2.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -15.4618 85a -6.9537 1.36
75a -15.4618 86a -6.3663 2.92
76a -15.2558 86a -6.3663 11.19
77a -13.5988 93a -4.9950 15.92
77a -13.5988 94a -4.8934 15.86
77a -13.5988 95a -4.8164 2.02
77a -13.5988 96a -4.7243 2.99
78a -13.3352 93a -4.9950 2.63
78a -13.3352 94a -4.8934 7.7
78a -13.3352 95a -4.8164 3.46

86 singlet∆E (eV): 7.98Osc. strength : 3.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -13.5988 94a -4.8934 1.02
77a -13.5988 95a -4.8164 3.11
77a -13.5988 96a -4.7243 1.86
78a -13.3352 97a -4.5747 1.38
78a -13.3352 98a -4.3897 1.31
80a -13.1186 96a -4.7243 5.62
80a -13.1186 97a -4.5747 3.28
80a -13.1186 98a -4.3897 57.73
80a -13.1186 99a -4.2518 1.06
80a -13.1186 100a -4.1035 5.87

87 singlet∆E (eV): 7.99Osc. strength : 2.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -15.4618 85a -6.9537 1.72
75a -15.4618 86a -6.3663 12.35
76a -15.2558 86a -6.3663 25.56
77a -13.5988 93a -4.9950 4.74
77a -13.5988 94a -4.8934 6.96
77a -13.5988 96a -4.7243 1.48
78a -13.3352 95a -4.8164 1.44
78a -13.3352 96a -4.7243 2.3
78a -13.3352 97a -4.5747 30.85

88 singlet∆E (eV): 8.00Osc. strength : 6.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -18.1151 81a -8.8791 1.05
69a -18.0284 81a -8.8791 20.79
70a -17.7133 81a -8.8791 9.09
70a -17.7133 82a -8.7260 1.14
71a -17.5455 81a -8.8791 13.75
71a -17.5455 82a -8.7260 5.03
72a -17.4785 81a -8.8791 1.48
75a -15.4618 86a -6.3663 2.22
76a -15.2558 86a -6.3663 8.56
77a -13.5988 94a -4.8934 14.02

89 singlet∆E (eV): 8.01Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -18.1151 81a -8.8791 1.16
69a -18.0284 81a -8.8791 5.41
70a -17.7133 81a -8.8791 1.45
71a -17.5455 81a -8.8791 2.1
71a -17.5455 82a -8.7260 1.55
77a -13.5988 94a -4.8934 2.32
77a -13.5988 95a -4.8164 39.32
77a -13.5988 96a -4.7243 10.49
77a -13.5988 97a -4.5747 1.42
78a -13.3352 95a -4.8164 6.1

90 singlet∆E (eV): 8.02Osc. strength : 2.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -18.1151 81a -8.8791 1.15
69a -18.0284 81a -8.8791 10.13
70a -17.7133 81a -8.8791 2.75
71a -17.5455 81a -8.8791 6.4
71a -17.5455 82a -8.7260 2.16
75a -15.4618 86a -6.3663 3.65
76a -15.2558 86a -6.3663 11.51
77a -13.5988 94a -4.8934 9.91
77a -13.5988 95a -4.8164 3.51
78a -13.3352 95a -4.8164 4.34

91 singlet∆E (eV): 8.02Osc. strength : 2.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -15.4618 86a -6.3663 1.71
76a -15.2558 86a -6.3663 4.02
77a -13.5988 94a -4.8934 10.47
78a -13.3352 95a -4.8164 1.61
78a -13.3352 96a -4.7243 1.09
78a -13.3352 97a -4.5747 2.22
79a -13.1903 94a -4.8934 2.08
79a -13.1903 96a -4.7243 5.22
79a -13.1903 97a -4.5747 56.33
79a -13.1903 100a -4.1035 3.09

92 singlet∆E (eV): 8.10Osc. strength : 7.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -18.0284 81a -8.8791 8.64
69a -18.0284 82a -8.7260 3.62
70a -17.7133 81a -8.8791 1.09
70a -17.7133 82a -8.7260 6.37
70a -17.7133 83a -8.1974 8.19
70a -17.7133 84a -7.9345 1.18
71a -17.5455 84a -7.9345 8.97
72a -17.4785 82a -8.7260 1.47
72a -17.4785 83a -8.1974 13.34
73a -16.5715 84a -7.9345 1.35

93 singlet∆E (eV): 8.11Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -18.0284 82a -8.7260 3.57
70a -17.7133 82a -8.7260 4.75
70a -17.7133 83a -8.1974 3.37
70a -17.7133 84a -7.9345 3.19
71a -17.5455 83a -8.1974 5.07
72a -17.4785 82a -8.7260 1.38
72a -17.4785 83a -8.1974 6.47
72a -17.4785 84a -7.9345 1.91
74a -16.4308 85a -6.9537 3.12
75a -15.4618 86a -6.3663 37.62

94 singlet∆E (eV): 8.12Osc. strength : 1.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -18.1151 81a -8.8791 2.65
69a -18.0284 81a -8.8791 2.99
70a -17.7133 83a -8.1974 1.93
70a -17.7133 84a -7.9345 5.28
71a -17.5455 83a -8.1974 21.18
71a -17.5455 84a -7.9345 6.59
72a -17.4785 83a -8.1974 2.72
72a -17.4785 84a -7.9345 3.87
75a -15.4618 86a -6.3663 11.14
76a -15.2558 86a -6.3663 5.42

95 singlet∆E (eV): 8.14Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -13.1903 96a -4.7243 7.39
79a -13.1903 97a -4.5747 1.67
79a -13.1903 98a -4.3897 66.78
79a -13.1903 100a -4.1035 1.79
79a -13.1903 101a -3.9656 3
79a -13.1903 102a -3.8144 2.88
79a -13.1903 103a -3.7894 2.76
79a -13.1903 105a -3.5253 1.38

96 singlet∆E (eV): 8.15Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -19.0453 82a -8.7260 1.26
67a -18.2738 81a -8.8791 1.11
69a -18.0284 81a -8.8791 7.73
69a -18.0284 82a -8.7260 32.87
70a -17.7133 81a -8.8791 1.51
70a -17.7133 82a -8.7260 4.18
70a -17.7133 83a -8.1974 1.77
70a -17.7133 84a -7.9345 1.3
71a -17.5455 81a -8.8791 2.93
71a -17.5455 83a -8.1974 2.73

97 singlet∆E (eV): 8.19Osc. strength : 4.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
64a -19.1580 81a -8.8791 1.64
66a -18.7306 81a -8.8791 1.72
67a -18.2738 81a -8.8791 4.36
68a -18.1151 81a -8.8791 12.09
70a -17.7133 83a -8.1974 3.46
71a -17.5455 81a -8.8791 3.39
71a -17.5455 84a -7.9345 3.89
72a -17.4785 83a -8.1974 6.34
76a -15.2558 87a -5.9401 1.85
77a -13.5988 95a -4.8164 3.63

98 singlet∆E (eV): 8.19Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -18.1151 81a -8.8791 5.17
69a -18.0284 82a -8.7260 14.29
70a -17.7133 82a -8.7260 2.26
70a -17.7133 83a -8.1974 4.17
71a -17.5455 83a -8.1974 8.1
71a -17.5455 84a -7.9345 13.47
72a -17.4785 83a -8.1974 6.18
76a -15.2558 87a -5.9401 1.28
77a -13.5988 96a -4.7243 3.54
77a -13.5988 97a -4.5747 1.82

99 singlet∆E (eV): 8.22Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -18.1151 81a -8.8791 1.41
77a -13.5988 96a -4.7243 2.34
77a -13.5988 97a -4.5747 1.12
80a -13.1186 98a -4.3897 9.11
80a -13.1186 99a -4.2518 23.4
80a -13.1186 100a -4.1035 16.69
80a -13.1186 101a -3.9656 4.89
80a -13.1186 103a -3.7894 6.28
80a -13.1186 105a -3.5253 9.71
80a -13.1186 106a -3.4131 1.24

100 singlet∆E (eV): 8.23Osc. strength : 4.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -18.2738 81a -8.8791 2.19
68a -18.1151 81a -8.8791 2.58
71a -17.5455 81a -8.8791 1.61
77a -13.5988 96a -4.7243 5.18
79a -13.1903 94a -4.8934 1.24
79a -13.1903 95a -4.8164 1.2
79a -13.1903 97a -4.5747 2.65
79a -13.1903 98a -4.3897 6.1
79a -13.1903 99a -4.2518 27
79a -13.1903 100a -4.1035 26.94

101 singlet∆E (eV): 8.24Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
64a -19.1580 81a -8.8791 2.93
66a -18.7306 81a -8.8791 4.42
68a -18.1151 81a -8.8791 26.06
71a -17.5455 81a -8.8791 1.58
71a -17.5455 83a -8.1974 1.52
77a -13.5988 96a -4.7243 16.06
77a -13.5988 97a -4.5747 7.84
78a -13.3352 96a -4.7243 2.2
78a -13.3352 97a -4.5747 1.2
78a -13.3352 98a -4.3897 1.9

102 singlet∆E (eV): 8.25Osc. strength : 2.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
64a -19.1580 81a -8.8791 1.13
66a -18.7306 81a -8.8791 1.62
68a -18.1151 81a -8.8791 7.47
68a -18.1151 82a -8.7260 2.42
71a -17.5455 83a -8.1974 1.24
76a -15.2558 87a -5.9401 3.14
76a -15.2558 88a -5.8260 1.86
77a -13.5988 94a -4.8934 1.06
77a -13.5988 95a -4.8164 1.13
77a -13.5988 97a -4.5747 53.54

103 singlet∆E (eV): 8.29Osc. strength : 9.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -18.1151 81a -8.8791 2.49
68a -18.1151 82a -8.7260 3.47
69a -18.0284 81a -8.8791 13.79
69a -18.0284 82a -8.7260 1.52
70a -17.7133 82a -8.7260 6.9
71a -17.5455 81a -8.8791 9.45
72a -17.4785 82a -8.7260 1.05
75a -15.4618 87a -5.9401 1.49
76a -15.2558 87a -5.9401 22.3
77a -13.5988 96a -4.7243 2.96

104 singlet∆E (eV): 8.30Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -18.1151 81a -8.8791 4.55
69a -18.0284 81a -8.8791 16.54
69a -18.0284 82a -8.7260 4.96
70a -17.7133 81a -8.8791 1.25
70a -17.7133 82a -8.7260 2.41
71a -17.5455 81a -8.8791 9.01
71a -17.5455 82a -8.7260 1.32
76a -15.2558 87a -5.9401 5.23
77a -13.5988 97a -4.5747 1
79a -13.1903 99a -4.2518 7.73

105 singlet∆E (eV): 8.30Osc. strength : 3.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -17.5455 81a -8.8791 1.23
71a -17.5455 83a -8.1974 2.39
71a -17.5455 84a -7.9345 1.78
75a -15.4618 87a -5.9401 2.93
76a -15.2558 87a -5.9401 29.25
76a -15.2558 88a -5.8260 3.82
77a -13.5988 97a -4.5747 3.31
78a -13.3352 98a -4.3897 2.02
78a -13.3352 99a -4.2518 1.07
79a -13.1903 99a -4.2518 1.29

106 singlet∆E (eV): 8.31Osc. strength : 9.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -18.0284 81a -8.8791 3.31
69a -18.0284 82a -8.7260 1.26
71a -17.5455 81a -8.8791 2.21
76a -15.2558 87a -5.9401 3.7
77a -13.5988 97a -4.5747 1.17
79a -13.1903 95a -4.8164 2.02
79a -13.1903 96a -4.7243 2.78
79a -13.1903 97a -4.5747 3.38
79a -13.1903 98a -4.3897 1.29
79a -13.1903 99a -4.2518 36.84

107 singlet∆E (eV): 8.37Osc. strength : 6.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -13.5988 95a -4.8164 6.03
77a -13.5988 96a -4.7243 2.62
77a -13.5988 99a -4.2518 1.64
77a -13.5988 100a -4.1035 3.84
78a -13.3352 98a -4.3897 2.61
78a -13.3352 99a -4.2518 67.24
78a -13.3352 101a -3.9656 2.8

108 singlet∆E (eV): 8.39Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -18.7306 82a -8.7260 1.02
67a -18.2738 82a -8.7260 1.24
68a -18.1151 82a -8.7260 14.59
69a -18.0284 82a -8.7260 16.3
70a -17.7133 81a -8.8791 3.56
70a -17.7133 82a -8.7260 20.08
71a -17.5455 82a -8.7260 5.63
72a -17.4785 82a -8.7260 1.98
72a -17.4785 83a -8.1974 4.59
74a -16.4308 85a -6.9537 1.29

109 singlet∆E (eV): 8.41Osc. strength : 5.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -18.1151 82a -8.7260 1.05
69a -18.0284 82a -8.7260 1.75
70a -17.7133 82a -8.7260 3.26
72a -17.4785 83a -8.1974 1.14
75a -15.4618 86a -6.3663 1.07
76a -15.2558 89a -5.7681 1.11
77a -13.5988 91a -5.2950 1.16
77a -13.5988 94a -4.8934 1.54
77a -13.5988 98a -4.3897 12.69
77a -13.5988 99a -4.2518 8.98

110 singlet∆E (eV): 8.43Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -18.2738 81a -8.8791 1.69
70a -17.7133 82a -8.7260 1.06
72a -17.4785 83a -8.1974 1.21
77a -13.5988 97a -4.5747 3.51
77a -13.5988 98a -4.3897 42.93
77a -13.5988 99a -4.2518 1.44
77a -13.5988 100a -4.1035 1.09
77a -13.5988 107a -3.4099 1.08
78a -13.3352 99a -4.2518 3.27
78a -13.3352 100a -4.1035 17.39

111 singlet∆E (eV): 8.45Osc. strength : 2.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -19.0453 82a -8.7260 1.12
67a -18.2738 82a -8.7260 1.18
68a -18.1151 82a -8.7260 4.78
70a -17.7133 83a -8.1974 29.57
71a -17.5455 84a -7.9345 2.03
72a -17.4785 83a -8.1974 39.14
72a -17.4785 84a -7.9345 3.25
74a -16.4308 85a -6.9537 3.36
76a -15.2558 89a -5.7681 1.13
80a -13.1186 100a -4.1035 1.47

112 singlet∆E (eV): 8.46Osc. strength : 2.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -18.2738 82a -8.7260 1.06
69a -18.0284 82a -8.7260 2.61
70a -17.7133 82a -8.7260 2.18
70a -17.7133 83a -8.1974 1.47
76a -15.2558 88a -5.8260 1.82
77a -13.5988 98a -4.3897 1.3
78a -13.3352 101a -3.9656 1.09
80a -13.1186 99a -4.2518 8.5
80a -13.1186 100a -4.1035 48.97
80a -13.1186 101a -3.9656 12.53

113 singlet∆E (eV): 8.48Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -19.0453 82a -8.7260 2.45
66a -18.7306 82a -8.7260 2.02
67a -18.2738 81a -8.8791 1.54
67a -18.2738 82a -8.7260 4.72
68a -18.1151 82a -8.7260 2.48
69a -18.0284 82a -8.7260 5.68
70a -17.7133 82a -8.7260 4.32
70a -17.7133 83a -8.1974 1.7
72a -17.4785 82a -8.7260 1.53
74a -16.4308 85a -6.9537 34.57

114 singlet∆E (eV): 8.49Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -19.0453 82a -8.7260 3.39
67a -18.2738 81a -8.8791 5.73
67a -18.2738 82a -8.7260 5.48
68a -18.1151 82a -8.7260 1.05
69a -18.0284 82a -8.7260 1.24
74a -16.4308 85a -6.9537 28.02
75a -15.4618 86a -6.3663 2.38
75a -15.4618 88a -5.8260 1.1
76a -15.2558 86a -6.3663 5.08
76a -15.2558 88a -5.8260 6.06

115 singlet∆E (eV): 8.51Osc. strength : 8.91E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -19.0453 82a -8.7260 3.28
66a -18.7306 82a -8.7260 1.24
67a -18.2738 81a -8.8791 5.83
67a -18.2738 82a -8.7260 4.7
74a -16.4308 85a -6.9537 7.74
75a -15.4618 87a -5.9401 7.83
75a -15.4618 88a -5.8260 4.37
75a -15.4618 89a -5.7681 2.64
75a -15.4618 91a -5.2950 1.07
76a -15.2558 87a -5.9401 5.03

116 singlet∆E (eV): 8.52Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -18.2738 81a -8.8791 4.17
67a -18.2738 82a -8.7260 1.29
68a -18.1151 81a -8.8791 3.03
68a -18.1151 82a -8.7260 6.05
70a -17.7133 82a -8.7260 2.47
75a -15.4618 87a -5.9401 2.07
75a -15.4618 88a -5.8260 1.32
76a -15.2558 88a -5.8260 2.98
79a -13.1903 98a -4.3897 2.2
79a -13.1903 100a -4.1035 13.83

117 singlet∆E (eV): 8.53Osc. strength : 7.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -18.2738 82a -8.7260 1.17
76a -15.2558 89a -5.7681 6.13
79a -13.1903 98a -4.3897 2.07
79a -13.1903 100a -4.1035 10.89
79a -13.1903 101a -3.9656 4.3
79a -13.1903 102a -3.8144 4.25
79a -13.1903 103a -3.7894 4.05
79a -13.1903 104a -3.6639 2.78
79a -13.1903 105a -3.5253 1.77
79a -13.1903 107a -3.4099 1.23

118 singlet∆E (eV): 8.53Osc. strength : 8.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -19.0453 82a -8.7260 6.38
66a -18.7306 82a -8.7260 2.18
67a -18.2738 82a -8.7260 17.53
68a -18.1151 82a -8.7260 2.91
70a -17.7133 83a -8.1974 1.32
72a -17.4785 83a -8.1974 2.85
74a -16.4308 85a -6.9537 5.24
75a -15.4618 88a -5.8260 4.89
75a -15.4618 89a -5.7681 2.23
76a -15.2558 89a -5.7681 19.16

119 singlet∆E (eV): 8.54Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
64a -19.1580 81a -8.8791 1.5
66a -18.7306 82a -8.7260 1.05
67a -18.2738 81a -8.8791 19.32
68a -18.1151 81a -8.8791 7.94
68a -18.1151 82a -8.7260 7.78
70a -17.7133 82a -8.7260 6.87
70a -17.7133 83a -8.1974 1.51
75a -15.4618 87a -5.9401 2.93
75a -15.4618 88a -5.8260 4.16
76a -15.2558 89a -5.7681 1.63

120 singlet∆E (eV): 8.57Osc. strength : 5.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -19.0453 82a -8.7260 2.78
66a -18.7306 82a -8.7260 6.26
67a -18.2738 81a -8.8791 8.85
67a -18.2738 82a -8.7260 5.02
68a -18.1151 82a -8.7260 23.48
70a -17.7133 81a -8.8791 1.18
70a -17.7133 82a -8.7260 5.45
70a -17.7133 83a -8.1974 2.01
72a -17.4785 83a -8.1974 1.32
74a -16.4308 85a -6.9537 1.88

121 singlet∆E (eV): 8.58Osc. strength : 2.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -18.1151 82a -8.7260 2.33
73a -16.5715 85a -6.9537 3.09
75a -15.4618 87a -5.9401 8.5
75a -15.4618 88a -5.8260 6.12
76a -15.2558 88a -5.8260 3.5
77a -13.5988 97a -4.5747 2.59
77a -13.5988 98a -4.3897 7.69
77a -13.5988 99a -4.2518 1.24
77a -13.5988 100a -4.1035 4.02
77a -13.5988 101a -3.9656 1.62

122 singlet∆E (eV): 8.60Osc. strength : 8.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -16.5715 85a -6.9537 11.82
73a -16.5715 86a -6.3663 1.37
75a -15.4618 86a -6.3663 1.37
75a -15.4618 87a -5.9401 12.94
75a -15.4618 88a -5.8260 4.63
75a -15.4618 89a -5.7681 19.65
76a -15.2558 88a -5.8260 6.91
76a -15.2558 90a -5.3367 1.44
77a -13.5988 98a -4.3897 1.24
77a -13.5988 99a -4.2518 1.38

123 singlet∆E (eV): 8.61Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -18.2738 81a -8.8791 10.36
68a -18.1151 81a -8.8791 1.85
68a -18.1151 82a -8.7260 2.04
76a -15.2558 89a -5.7681 4.82
77a -13.5988 99a -4.2518 10.04
78a -13.3352 103a -3.7894 1.47
79a -13.1903 100a -4.1035 1.23
79a -13.1903 101a -3.9656 19.94
79a -13.1903 102a -3.8144 2.29
79a -13.1903 103a -3.7894 6.33

124 singlet∆E (eV): 8.63Osc. strength : 2.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -18.2738 81a -8.8791 6.52
67a -18.2738 82a -8.7260 1.75
68a -18.1151 81a -8.8791 1
68a -18.1151 82a -8.7260 1.25
76a -15.2558 87a -5.9401 1.34
76a -15.2558 89a -5.7681 7.64
77a -13.5988 98a -4.3897 2.37
77a -13.5988 99a -4.2518 42.69
78a -13.3352 100a -4.1035 2.98
78a -13.3352 101a -3.9656 4.6

125 singlet∆E (eV): 8.66Osc. strength : 6.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -16.5715 85a -6.9537 2.59
75a -15.4618 86a -6.3663 1.12
75a -15.4618 89a -5.7681 2.13
76a -15.2558 89a -5.7681 5.11
77a -13.5988 100a -4.1035 43.19
77a -13.5988 101a -3.9656 1.88
78a -13.3352 99a -4.2518 1.35
78a -13.3352 100a -4.1035 2.84
78a -13.3352 101a -3.9656 9.88
78a -13.3352 102a -3.8144 6.1

126 singlet∆E (eV): 8.68Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -18.1151 82a -8.7260 1.86
73a -16.5715 85a -6.9537 1.69
75a -15.4618 87a -5.9401 1.87
75a -15.4618 88a -5.8260 7.77
75a -15.4618 89a -5.7681 13.58
76a -15.2558 86a -6.3663 1.53
76a -15.2558 88a -5.8260 4.36
76a -15.2558 89a -5.7681 3.01
76a -15.2558 91a -5.2950 2.5
76a -15.2558 92a -5.2081 2.09

127 singlet∆E (eV): 8.71Osc. strength : 9.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -17.4785 84a -7.9345 1.02
80a -13.1186 101a -3.9656 19.48
80a -13.1186 102a -3.8144 23.41
80a -13.1186 103a -3.7894 19.88
80a -13.1186 104a -3.6639 20.4
80a -13.1186 110a -3.1806 3.18

128 singlet∆E (eV): 8.72Osc. strength : 6.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -17.4785 84a -7.9345 5.16
73a -16.5715 85a -6.9537 50.11
73a -16.5715 86a -6.3663 2.33
75a -15.4618 86a -6.3663 1.45
75a -15.4618 87a -5.9401 20.94
75a -15.4618 89a -5.7681 1.73
76a -15.2558 89a -5.7681 1.4
77a -13.5988 100a -4.1035 1.39
78a -13.3352 101a -3.9656 1.23
78a -13.3352 103a -3.7894 1.61

129 singlet∆E (eV): 8.73Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
64a -19.1580 81a -8.8791 2.13
66a -18.7306 81a -8.8791 6.59
66a -18.7306 82a -8.7260 3.34
67a -18.2738 82a -8.7260 1.84
68a -18.1151 81a -8.8791 1.23
70a -17.7133 83a -8.1974 2.15
70a -17.7133 84a -7.9345 10.92
71a -17.5455 83a -8.1974 1.93
72a -17.4785 84a -7.9345 56
73a -16.5715 85a -6.9537 2.5

130 singlet∆E (eV): 8.73Osc. strength : 6.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
64a -19.1580 81a -8.8791 2.02
66a -18.7306 82a -8.7260 2
67a -18.2738 82a -8.7260 1.92
73a -16.5715 85a -6.9537 1.84
75a -15.4618 88a -5.8260 5.47
75a -15.4618 89a -5.7681 20.42
76a -15.2558 87a -5.9401 1.51
76a -15.2558 88a -5.8260 2.96
76a -15.2558 89a -5.7681 2.18
76a -15.2558 92a -5.2081 1.1

131 singlet∆E (eV): 8.75Osc. strength : 6.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
64a -19.1580 81a -8.8791 34.35
64a -19.1580 82a -8.7260 3.91
64a -19.1580 83a -8.1974 1.01
66a -18.7306 81a -8.8791 10.82
66a -18.7306 82a -8.7260 4.12
67a -18.2738 81a -8.8791 5.3
68a -18.1151 81a -8.8791 9.08
68a -18.1151 82a -8.7260 2.66
70a -17.7133 84a -7.9345 1.4
72a -17.4785 84a -7.9345 3.33

132 singlet∆E (eV): 8.78Osc. strength : 4.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -18.7306 82a -8.7260 2.16
67a -18.2738 82a -8.7260 2.48
77a -13.5988 100a -4.1035 1.31
78a -13.3352 103a -3.7894 1.77
78a -13.3352 105a -3.5253 1.55
79a -13.1903 99a -4.2518 1.04
79a -13.1903 101a -3.9656 22
79a -13.1903 102a -3.8144 14.86
79a -13.1903 103a -3.7894 6.45
79a -13.1903 104a -3.6639 19.45

133 singlet∆E (eV): 8.79Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -19.0453 82a -8.7260 2.6
66a -18.7306 81a -8.8791 10.98
66a -18.7306 82a -8.7260 23.89
67a -18.2738 82a -8.7260 26.89
68a -18.1151 82a -8.7260 2.34
72a -17.4785 84a -7.9345 6.13
75a -15.4618 89a -5.7681 1.43
77a -13.5988 101a -3.9656 1.65
78a -13.3352 103a -3.7894 1.49
79a -13.1903 102a -3.8144 3.81

134 singlet∆E (eV): 8.81Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -18.0284 83a -8.1974 3.52
71a -17.5455 83a -8.1974 2.13
75a -15.4618 87a -5.9401 1.5
75a -15.4618 88a -5.8260 2.58
77a -13.5988 100a -4.1035 12.99
77a -13.5988 102a -3.8144 1.49
77a -13.5988 103a -3.7894 1.8
77a -13.5988 104a -3.6639 1.22
78a -13.3352 102a -3.8144 30.77
78a -13.3352 103a -3.7894 1.86

135 singlet∆E (eV): 8.83Osc. strength : 4.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -18.2738 82a -8.7260 2.06
69a -18.0284 83a -8.1974 5.26
70a -17.7133 84a -7.9345 1.1
71a -17.5455 83a -8.1974 3.12
71a -17.5455 84a -7.9345 1.57
75a -15.4618 87a -5.9401 1.23
75a -15.4618 88a -5.8260 2.95
76a -15.2558 89a -5.7681 1.05
78a -13.3352 101a -3.9656 1.45
78a -13.3352 102a -3.8144 6.69

136 singlet∆E (eV): 8.83Osc. strength : 6.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
64a -19.1580 81a -8.8791 2.6
66a -18.7306 81a -8.8791 1.26
69a -18.0284 83a -8.1974 5.14
71a -17.5455 83a -8.1974 3.02
71a -17.5455 84a -7.9345 1.31
73a -16.5715 85a -6.9537 8.47
75a -15.4618 87a -5.9401 13.41
75a -15.4618 88a -5.8260 22.6
75a -15.4618 89a -5.7681 10.1
75a -15.4618 90a -5.3367 5.7

137 singlet∆E (eV): 8.84Osc. strength : 7.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -18.0284 83a -8.1974 1.27
75a -15.4618 88a -5.8260 1.05
79a -13.1903 103a -3.7894 2.18
80a -13.1186 102a -3.8144 38.01
80a -13.1186 103a -3.7894 27.18
80a -13.1186 105a -3.5253 7.9
80a -13.1186 107a -3.4099 1.04
80a -13.1186 110a -3.1806 7.77

138 singlet∆E (eV): 8.86Osc. strength : 1.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -18.0284 83a -8.1974 5.68
70a -17.7133 84a -7.9345 1.38
71a -17.5455 83a -8.1974 2.32
71a -17.5455 84a -7.9345 1.75
77a -13.5988 100a -4.1035 1.82
77a -13.5988 103a -3.7894 7.5
78a -13.3352 101a -3.9656 2.43
78a -13.3352 102a -3.8144 21.71
78a -13.3352 104a -3.6639 30.63
78a -13.3352 105a -3.5253 3.6

139 singlet∆E (eV): 8.87Osc. strength : 9.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -18.1151 83a -8.1974 1.21
69a -18.0284 83a -8.1974 21.62
70a -17.7133 84a -7.9345 2.22
71a -17.5455 83a -8.1974 9.15
71a -17.5455 84a -7.9345 4.63
72a -17.4785 84a -7.9345 1
77a -13.5988 100a -4.1035 4.2
77a -13.5988 103a -3.7894 1.26
78a -13.3352 102a -3.8144 2.53
78a -13.3352 104a -3.6639 2.22

140 singlet∆E (eV): 8.89Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -18.0284 83a -8.1974 3.01
77a -13.5988 100a -4.1035 1.34
77a -13.5988 103a -3.7894 1.05
78a -13.3352 104a -3.6639 1.25
79a -13.1903 102a -3.8144 7.41
79a -13.1903 103a -3.7894 9.51
79a -13.1903 104a -3.6639 35.7
79a -13.1903 105a -3.5253 4.47
79a -13.1903 107a -3.4099 5.62
79a -13.1903 108a -3.3402 1.78

141 singlet∆E (eV): 8.91Osc. strength : 7.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -13.5988 101a -3.9656 1.31
78a -13.3352 104a -3.6639 1.44
79a -13.1903 104a -3.6639 3.94
80a -13.1186 101a -3.9656 2.31
80a -13.1186 102a -3.8144 4.41
80a -13.1186 103a -3.7894 10.99
80a -13.1186 104a -3.6639 53.95
80a -13.1186 106a -3.4131 1.14
80a -13.1186 109a -3.2636 4.06
80a -13.1186 110a -3.1806 1.3

142 singlet∆E (eV): 8.92Osc. strength : 2.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -15.4618 92a -5.2081 1.06
76a -15.2558 90a -5.3367 1.23
76a -15.2558 93a -4.9950 3.94
77a -13.5988 101a -3.9656 35.03
77a -13.5988 102a -3.8144 7.24
77a -13.5988 103a -3.7894 4.08
77a -13.5988 104a -3.6639 1.07
77a -13.5988 105a -3.5253 3.15
78a -13.3352 102a -3.8144 1.47
78a -13.3352 104a -3.6639 3.96

143 singlet∆E (eV): 8.94Osc. strength : 3.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
64a -19.1580 81a -8.8791 7.62
65a -19.0453 82a -8.7260 1.13
66a -18.7306 81a -8.8791 23.24
66a -18.7306 82a -8.7260 4.22
73a -16.5715 86a -6.3663 2.4
75a -15.4618 88a -5.8260 5.19
75a -15.4618 90a -5.3367 13.74
75a -15.4618 93a -4.9950 1.81
76a -15.2558 90a -5.3367 12.99
76a -15.2558 91a -5.2950 1.14

144 singlet∆E (eV): 8.95Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
64a -19.1580 81a -8.8791 17.5
64a -19.1580 82a -8.7260 1.95
66a -18.7306 81a -8.8791 25
66a -18.7306 82a -8.7260 6.52
67a -18.2738 82a -8.7260 1.83
73a -16.5715 86a -6.3663 1.44
75a -15.4618 88a -5.8260 4.62
75a -15.4618 90a -5.3367 7.76
75a -15.4618 93a -4.9950 1.01
76a -15.2558 90a -5.3367 7.75

145 singlet∆E (eV): 8.97Osc. strength : 8.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -15.2558 93a -4.9950 1.35
77a -13.5988 101a -3.9656 29.4
77a -13.5988 102a -3.8144 5.38
77a -13.5988 103a -3.7894 2.74
77a -13.5988 104a -3.6639 4.6
77a -13.5988 107a -3.4099 1.02
77a -13.5988 111a -2.9677 1.02
78a -13.3352 103a -3.7894 16.08
78a -13.3352 104a -3.6639 1.53
78a -13.3352 105a -3.5253 3.91

146 singlet∆E (eV): 8.99Osc. strength : 6.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -18.1151 83a -8.1974 5.37
68a -18.1151 84a -7.9345 1.43
69a -18.0284 83a -8.1974 2.36
69a -18.0284 84a -7.9345 2.61
70a -17.7133 83a -8.1974 7.11
70a -17.7133 84a -7.9345 2.46
71a -17.5455 83a -8.1974 4.04
71a -17.5455 84a -7.9345 16.02
72a -17.4785 83a -8.1974 1.5
80a -13.1186 101a -3.9656 1.26

147 singlet∆E (eV): 9.00Osc. strength : 3.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -18.0284 83a -8.1974 8.86
69a -18.0284 84a -7.9345 5.85
70a -17.7133 83a -8.1974 4.89
71a -17.5455 83a -8.1974 4.78
71a -17.5455 84a -7.9345 18.3
72a -17.4785 83a -8.1974 1
76a -15.2558 91a -5.2950 1.24
76a -15.2558 92a -5.2081 4.16
80a -13.1186 101a -3.9656 1.28
80a -13.1186 102a -3.8144 3.39

148 singlet∆E (eV): 9.02Osc. strength : 1.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -18.0284 83a -8.1974 1.82
71a -17.5455 84a -7.9345 1.14
74a -16.4308 86a -6.3663 1.45
74a -16.4308 87a -5.9401 1.06
75a -15.4618 93a -4.9950 1.56
76a -15.2558 90a -5.3367 3.19
76a -15.2558 91a -5.2950 4.17
76a -15.2558 92a -5.2081 20.16
76a -15.2558 93a -4.9950 5.94
77a -13.5988 100a -4.1035 1.96

149 singlet∆E (eV): 9.02Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -15.4618 90a -5.3367 1.38
76a -15.2558 92a -5.2081 6.39
76a -15.2558 93a -4.9950 2.83
79a -13.1903 100a -4.1035 1.19
79a -13.1903 102a -3.8144 1.96
79a -13.1903 103a -3.7894 2.25
79a -13.1903 104a -3.6639 11.5
79a -13.1903 105a -3.5253 16.9
79a -13.1903 106a -3.4131 4.26
79a -13.1903 107a -3.4099 23.95

150 singlet∆E (eV): 9.03Osc. strength : 4.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -18.1151 83a -8.1974 3.49
75a -15.4618 90a -5.3367 5.51
76a -15.2558 90a -5.3367 1.47
76a -15.2558 92a -5.2081 6.54
76a -15.2558 93a -4.9950 3.46
77a -13.5988 100a -4.1035 1.23
77a -13.5988 102a -3.8144 4.43
77a -13.5988 107a -3.4099 1.09
77a -13.5988 108a -3.3402 2.04
78a -13.3352 102a -3.8144 3.33

151 singlet∆E (eV): 9.04Osc. strength : 9.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -19.0453 82a -8.7260 1.06
68a -18.1151 83a -8.1974 5.1
68a -18.1151 84a -7.9345 1.16
69a -18.0284 83a -8.1974 5.75
75a -15.4618 90a -5.3367 1.89
76a -15.2558 92a -5.2081 3.3
77a -13.5988 102a -3.8144 3.71
78a -13.3352 102a -3.8144 1.6
78a -13.3352 104a -3.6639 1.68
78a -13.3352 106a -3.4131 1.18

152 singlet∆E (eV): 9.07Osc. strength : 4.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -19.0453 82a -8.7260 1.07
66a -18.7306 82a -8.7260 1.18
67a -18.2738 83a -8.1974 2.28
76a -15.2558 91a -5.2950 1.24
76a -15.2558 92a -5.2081 1.27
77a -13.5988 102a -3.8144 2.1
77a -13.5988 107a -3.4099 1.09
78a -13.3352 104a -3.6639 1.62
78a -13.3352 105a -3.5253 1.94
78a -13.3352 107a -3.4099 3.33

153 singlet∆E (eV): 9.08Osc. strength : 7.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -16.5715 86a -6.3663 2.64
74a -16.4308 86a -6.3663 3.49
75a -15.4618 91a -5.2950 2.14
75a -15.4618 92a -5.2081 2.69
76a -15.2558 90a -5.3367 12.17
76a -15.2558 91a -5.2950 18.57
76a -15.2558 92a -5.2081 7.95
76a -15.2558 93a -4.9950 11.55
76a -15.2558 95a -4.8164 1.3
77a -13.5988 102a -3.8144 5.04

154 singlet∆E (eV): 9.09Osc. strength : 2.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -19.0453 81a -8.8791 3.55
65a -19.0453 82a -8.7260 5.71
66a -18.7306 82a -8.7260 3.23
67a -18.2738 82a -8.7260 1.61
68a -18.1151 83a -8.1974 17
69a -18.0284 83a -8.1974 6.26
70a -17.7133 84a -7.9345 1.14
75a -15.4618 92a -5.2081 1.02
76a -15.2558 91a -5.2950 3.45
76a -15.2558 92a -5.2081 1.83

155 singlet∆E (eV): 9.10Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -18.1151 83a -8.1974 4.61
74a -16.4308 87a -5.9401 1.84
75a -15.4618 87a -5.9401 1.59
75a -15.4618 89a -5.7681 4.53
75a -15.4618 90a -5.3367 1.38
75a -15.4618 91a -5.2950 1.92
75a -15.4618 92a -5.2081 1.05
76a -15.2558 89a -5.7681 4.13
76a -15.2558 91a -5.2950 27.85
76a -15.2558 92a -5.2081 19.3

156 singlet∆E (eV): 9.12Osc. strength : 2.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -19.0453 81a -8.8791 2.46
67a -18.2738 83a -8.1974 1.84
68a -18.1151 83a -8.1974 1.13
68a -18.1151 84a -7.9345 1.11
70a -17.7133 84a -7.9345 1.44
76a -15.2558 91a -5.2950 1.54
77a -13.5988 102a -3.8144 11.06
77a -13.5988 103a -3.7894 9.09
77a -13.5988 104a -3.6639 1.14
77a -13.5988 105a -3.5253 1.36

157 singlet∆E (eV): 9.13Osc. strength : 4.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -19.0453 81a -8.8791 8.98
65a -19.0453 82a -8.7260 24.33
66a -18.7306 82a -8.7260 13.8
67a -18.2738 82a -8.7260 4.89
67a -18.2738 83a -8.1974 1.27
68a -18.1151 83a -8.1974 15.76
76a -15.2558 92a -5.2081 1.91
76a -15.2558 93a -4.9950 1.24
78a -13.3352 105a -3.5253 1.06
80a -13.1186 105a -3.5253 1.58

158 singlet∆E (eV): 9.14Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -19.0453 81a -8.8791 1.84
67a -18.2738 83a -8.1974 1.1
68a -18.1151 83a -8.1974 5.94
73a -16.5715 86a -6.3663 3.6
75a -15.4618 91a -5.2950 1.34
75a -15.4618 92a -5.2081 1.42
77a -13.5988 102a -3.8144 2.48
77a -13.5988 103a -3.7894 1.61
77a -13.5988 105a -3.5253 1.17
77a -13.5988 107a -3.4099 2.53

159 singlet∆E (eV): 9.15Osc. strength : 8.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -19.0453 81a -8.8791 9.52
67a -18.2738 83a -8.1974 7.62
68a -18.1151 83a -8.1974 1.86
68a -18.1151 84a -7.9345 1.74
69a -18.0284 83a -8.1974 11.29
69a -18.0284 84a -7.9345 6.42
70a -17.7133 83a -8.1974 1.41
70a -17.7133 84a -7.9345 18.59
71a -17.5455 83a -8.1974 4.77
72a -17.4785 84a -7.9345 1.78

160 singlet∆E (eV): 9.15Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -19.0453 81a -8.8791 1.8
70a -17.7133 84a -7.9345 1.7
73a -16.5715 86a -6.3663 7.94
75a -15.4618 91a -5.2950 1.06
76a -15.2558 90a -5.3367 1.74
76a -15.2558 91a -5.2950 2.89
77a -13.5988 103a -3.7894 8.86
77a -13.5988 104a -3.6639 10.06
77a -13.5988 105a -3.5253 1.51
78a -13.3352 105a -3.5253 10.95

161 singlet∆E (eV): 9.16Osc. strength : 9.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -17.7133 84a -7.9345 1.93
73a -16.5715 86a -6.3663 2.73
74a -16.4308 86a -6.3663 2.89
75a -15.4618 91a -5.2950 1.29
76a -15.2558 91a -5.2950 4.01
77a -13.5988 100a -4.1035 1.03
77a -13.5988 102a -3.8144 3.01
77a -13.5988 103a -3.7894 24.78
77a -13.5988 104a -3.6639 6.71
77a -13.5988 105a -3.5253 1.3

162 singlet∆E (eV): 9.17Osc. strength : 8.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -19.0453 81a -8.8791 1.94
65a -19.0453 82a -8.7260 1.06
73a -16.5715 86a -6.3663 4.89
75a -15.4618 90a -5.3367 2.63
75a -15.4618 91a -5.2950 3.15
75a -15.4618 92a -5.2081 3.05
76a -15.2558 91a -5.2950 2.18
77a -13.5988 102a -3.8144 1.32
77a -13.5988 103a -3.7894 2.82
77a -13.5988 104a -3.6639 7.31

163 singlet∆E (eV): 9.18Osc. strength : 3.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -18.1151 83a -8.1974 1.87
69a -18.0284 83a -8.1974 2.31
70a -17.7133 84a -7.9345 3.7
73a -16.5715 86a -6.3663 16.8
74a -16.4308 86a -6.3663 2.26
75a -15.4618 91a -5.2950 4.05
75a -15.4618 92a -5.2081 1.81
76a -15.2558 90a -5.3367 2.88
76a -15.2558 91a -5.2950 1.44
77a -13.5988 102a -3.8144 2.47

164 singlet∆E (eV): 9.19Osc. strength : 3.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -16.4308 86a -6.3663 5.11
74a -16.4308 89a -5.7681 1.09
76a -15.2558 90a -5.3367 2.36
76a -15.2558 91a -5.2950 3.66
76a -15.2558 92a -5.2081 1.35
77a -13.5988 102a -3.8144 20.62
77a -13.5988 111a -2.9677 3.42
78a -13.3352 104a -3.6639 1.23
78a -13.3352 105a -3.5253 2.28
78a -13.3352 106a -3.4131 25.95

165 singlet∆E (eV): 9.20Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -19.0453 81a -8.8791 32.7
65a -19.0453 82a -8.7260 13.06
67a -18.2738 83a -8.1974 4.95
68a -18.1151 83a -8.1974 3.23
69a -18.0284 83a -8.1974 1.57
69a -18.0284 84a -7.9345 1.8
70a -17.7133 84a -7.9345 9.8
71a -17.5455 83a -8.1974 2.91
77a -13.5988 104a -3.6639 1.21
78a -13.3352 110a -3.1806 2.2

166 singlet∆E (eV): 9.21Osc. strength : 4.57E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -19.0453 81a -8.8791 8.57
65a -19.0453 82a -8.7260 1.08
67a -18.2738 83a -8.1974 1.92
73a -16.5715 86a -6.3663 1.75
74a -16.4308 86a -6.3663 10.37
74a -16.4308 89a -5.7681 1.3
75a -15.4618 90a -5.3367 1.82
76a -15.2558 91a -5.2950 1.27
76a -15.2558 92a -5.2081 1.42
77a -13.5988 101a -3.9656 1.15

167 singlet∆E (eV): 9.22Osc. strength : 5.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -19.0453 81a -8.8791 1.46
74a -16.4308 86a -6.3663 2.86
77a -13.5988 104a -3.6639 2.01
78a -13.3352 105a -3.5253 1.21
78a -13.3352 110a -3.1806 1.28
78a -13.3352 111a -2.9677 1.16
79a -13.1903 104a -3.6639 4.09
79a -13.1903 105a -3.5253 9.67
79a -13.1903 106a -3.4131 14.28
79a -13.1903 109a -3.2636 30.96

168 singlet∆E (eV): 9.24Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -16.5715 86a -6.3663 4.41
74a -16.4308 86a -6.3663 4.2
74a -16.4308 89a -5.7681 1.47
75a -15.4618 90a -5.3367 26.91
76a -15.2558 88a -5.8260 1.07
76a -15.2558 90a -5.3367 15.94
76a -15.2558 94a -4.8934 1.92
77a -13.5988 102a -3.8144 5.01
77a -13.5988 104a -3.6639 1.17
78a -13.3352 106a -3.4131 11.37

169 singlet∆E (eV): 9.25Osc. strength : 2.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -17.7133 84a -7.9345 1.54
73a -16.5715 86a -6.3663 7.55
74a -16.4308 86a -6.3663 13.12
74a -16.4308 89a -5.7681 2.1
75a -15.4618 91a -5.2950 3.49
75a -15.4618 92a -5.2081 1.37
77a -13.5988 102a -3.8144 1.45
77a -13.5988 105a -3.5253 3.23
77a -13.5988 107a -3.4099 1.56
78a -13.3352 107a -3.4099 5.29

170 singlet∆E (eV): 9.25Osc. strength : 5.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -18.0284 84a -7.9345 2.02
70a -17.7133 84a -7.9345 1.69
73a -16.5715 85a -6.9537 1.59
73a -16.5715 86a -6.3663 19.34
75a -15.4618 89a -5.7681 1.09
75a -15.4618 90a -5.3367 1.11
75a -15.4618 91a -5.2950 23.68
75a -15.4618 92a -5.2081 6.79
75a -15.4618 93a -4.9950 2.65
76a -15.2558 90a -5.3367 2.47

171 singlet∆E (eV): 9.27Osc. strength : 2.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -15.4618 91a -5.2950 1.42
78a -13.3352 108a -3.3402 3.89
78a -13.3352 110a -3.1806 1.43
79a -13.1903 104a -3.6639 1.05
79a -13.1903 105a -3.5253 7.17
79a -13.1903 106a -3.4131 3.08
79a -13.1903 107a -3.4099 18.95
79a -13.1903 108a -3.3402 41.7
79a -13.1903 109a -3.2636 3.14
79a -13.1903 110a -3.1806 1.51

172 singlet∆E (eV): 9.27Osc. strength : 6.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -16.4308 86a -6.3663 14.65
75a -15.4618 90a -5.3367 2.34
75a -15.4618 93a -4.9950 1.42
76a -15.2558 90a -5.3367 9.12
76a -15.2558 91a -5.2950 3.12
76a -15.2558 92a -5.2081 1.93
76a -15.2558 93a -4.9950 12.79
76a -15.2558 94a -4.8934 1.83
76a -15.2558 95a -4.8164 1.69
77a -13.5988 105a -3.5253 6.42

173 singlet∆E (eV): 9.29Osc. strength : 1.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -19.0453 81a -8.8791 1.44
65a -19.0453 82a -8.7260 1.36
67a -18.2738 83a -8.1974 1.61
68a -18.1151 83a -8.1974 6.81
69a -18.0284 84a -7.9345 42.1
70a -17.7133 83a -8.1974 5
70a -17.7133 84a -7.9345 8.09
72a -17.4785 84a -7.9345 1.1
72a -17.4785 85a -6.9537 1.17
74a -16.4308 86a -6.3663 6.54

174 singlet∆E (eV): 9.30Osc. strength : 1.85E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -19.0453 81a -8.8791 6.94
65a -19.0453 82a -8.7260 5.33
66a -18.7306 83a -8.1974 1.54
67a -18.2738 83a -8.1974 30.52
67a -18.2738 84a -7.9345 1.03
68a -18.1151 84a -7.9345 4.15
69a -18.0284 83a -8.1974 1.35
69a -18.0284 84a -7.9345 13
77a -13.5988 106a -3.4131 1.78
78a -13.3352 108a -3.3402 2.35

175 singlet∆E (eV): 9.31Osc. strength : 4.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -19.0453 81a -8.8791 1.14
67a -18.2738 83a -8.1974 4.64
68a -18.1151 83a -8.1974 1.28
69a -18.0284 84a -7.9345 7.39
70a -17.7133 84a -7.9345 1.87
74a -16.4308 86a -6.3663 2.42
74a -16.4308 87a -5.9401 1.2
75a -15.4618 91a -5.2950 17.14
75a -15.4618 92a -5.2081 7.78
76a -15.2558 93a -4.9950 5.35

176 singlet∆E (eV): 9.33Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -19.0453 81a -8.8791 2.73
67a -18.2738 83a -8.1974 7.08
68a -18.1151 84a -7.9345 6.63
74a -16.4308 86a -6.3663 1.56
74a -16.4308 87a -5.9401 1.25
74a -16.4308 88a -5.8260 1.15
75a -15.4618 91a -5.2950 5.46
75a -15.4618 92a -5.2081 27.37
76a -15.2558 90a -5.3367 1.35
76a -15.2558 91a -5.2950 2.07

177 singlet∆E (eV): 9.34Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -18.2738 83a -8.1974 1.82
68a -18.1151 84a -7.9345 2.27
75a -15.4618 92a -5.2081 1.03
77a -13.5988 104a -3.6639 1.01
77a -13.5988 106a -3.4131 1.73
78a -13.3352 111a -2.9677 1.09
80a -13.1186 107a -3.4099 18.22
80a -13.1186 108a -3.3402 43.46
80a -13.1186 109a -3.2636 9.37
80a -13.1186 110a -3.1806 1.32

178 singlet∆E (eV): 9.35Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -18.7306 83a -8.1974 1.28
67a -18.2738 83a -8.1974 2.58
68a -18.1151 84a -7.9345 15.53
74a -16.4308 86a -6.3663 2.57
75a -15.4618 92a -5.2081 13.24
76a -15.2558 93a -4.9950 1.68
76a -15.2558 94a -4.8934 1.03
77a -13.5988 104a -3.6639 10.67
77a -13.5988 106a -3.4131 1.52
77a -13.5988 107a -3.4099 1.39

179 singlet∆E (eV): 9.36Osc. strength : 5.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -18.2738 83a -8.1974 1.67
68a -18.1151 84a -7.9345 5.18
74a -16.4308 87a -5.9401 1.37
75a -15.4618 90a -5.3367 7.33
75a -15.4618 91a -5.2950 1.5
76a -15.2558 90a -5.3367 2
76a -15.2558 94a -4.8934 1.5
76a -15.2558 95a -4.8164 1.02
77a -13.5988 102a -3.8144 2.12
77a -13.5988 104a -3.6639 2.83

180 singlet∆E (eV): 9.38Osc. strength : 8.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -18.1151 84a -7.9345 1.27
70a -17.7133 85a -6.9537 1.33
72a -17.4785 85a -6.9537 7.63
74a -16.4308 87a -5.9401 49.11
74a -16.4308 88a -5.8260 11.3
75a -15.4618 91a -5.2950 3.51
76a -15.2558 94a -4.8934 6
76a -15.2558 96a -4.7243 4.44

181 singlet∆E (eV): 9.40Osc. strength : 2.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -18.1151 84a -7.9345 11.64
80a -13.1186 106a -3.4131 7.08
80a -13.1186 107a -3.4099 6.29
80a -13.1186 108a -3.3402 3.4
80a -13.1186 109a -3.2636 7.98
80a -13.1186 110a -3.1806 8.3
80a -13.1186 111a -2.9677 13.23
80a -13.1186 113a -2.8553 17.48
80a -13.1186 114a -2.7827 5.95
80a -13.1186 115a -2.7017 1.38

182 singlet∆E (eV): 9.41Osc. strength : 1.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -18.0284 84a -7.9345 1.09
76a -15.2558 93a -4.9950 2.08
76a -15.2558 94a -4.8934 1.83
77a -13.5988 104a -3.6639 5.49
77a -13.5988 105a -3.5253 25.26
77a -13.5988 106a -3.4131 2.84
77a -13.5988 107a -3.4099 4.96
77a -13.5988 109a -3.2636 2.34
77a -13.5988 110a -3.1806 3.54
78a -13.3352 109a -3.2636 1.61

183 singlet∆E (eV): 9.43Osc. strength : 1.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -13.1903 105a -3.5253 6.99
79a -13.1903 106a -3.4131 2.01
79a -13.1903 108a -3.3402 11.62
79a -13.1903 109a -3.2636 32.46
79a -13.1903 110a -3.1806 18.32
79a -13.1903 111a -2.9677 13.33
79a -13.1903 113a -2.8553 4.93

184 singlet∆E (eV): 9.45Osc. strength : 3.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -18.2738 84a -7.9345 1.25
68a -18.1151 84a -7.9345 1.68
70a -17.7133 85a -6.9537 4.58
72a -17.4785 85a -6.9537 36.28
73a -16.5715 87a -5.9401 1.02
73a -16.5715 88a -5.8260 2.15
74a -16.4308 87a -5.9401 1.71
75a -15.4618 91a -5.2950 1.49
75a -15.4618 92a -5.2081 3.21
75a -15.4618 93a -4.9950 1.71

185 singlet∆E (eV): 9.46Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -18.2738 84a -7.9345 1.42
68a -18.1151 84a -7.9345 10.76
72a -17.4785 85a -6.9537 5.83
77a -13.5988 105a -3.5253 1.94
77a -13.5988 107a -3.4099 1.34
78a -13.3352 110a -3.1806 3.01
80a -13.1186 105a -3.5253 1.25
80a -13.1186 106a -3.4131 1.01
80a -13.1186 107a -3.4099 3.2
80a -13.1186 108a -3.3402 1.6

186 singlet∆E (eV): 9.48Osc. strength : 9.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
64a -19.1580 81a -8.8791 8.89
64a -19.1580 82a -8.7260 74.78
72a -17.4785 85a -6.9537 2.25
76a -15.2558 94a -4.8934 2.48

187 singlet∆E (eV): 9.48Osc. strength : 2.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
64a -19.1580 82a -8.7260 8.65
67a -18.2738 84a -7.9345 1.21
70a -17.7133 85a -6.9537 2.23
72a -17.4785 85a -6.9537 22.87
73a -16.5715 87a -5.9401 2
73a -16.5715 88a -5.8260 1.9
74a -16.4308 87a -5.9401 3.77
74a -16.4308 88a -5.8260 3.7
75a -15.4618 92a -5.2081 5.46
75a -15.4618 93a -4.9950 2.22

188 singlet∆E (eV): 9.49Osc. strength : 8.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -18.2738 84a -7.9345 1.4
77a -13.5988 103a -3.7894 1.23
77a -13.5988 105a -3.5253 1.26
77a -13.5988 106a -3.4131 3.56
77a -13.5988 107a -3.4099 18.55
77a -13.5988 108a -3.3402 10.17
77a -13.5988 110a -3.1806 3.3
77a -13.5988 111a -2.9677 5.49
78a -13.3352 106a -3.4131 4.38
78a -13.3352 108a -3.3402 3.37

189 singlet∆E (eV): 9.50Osc. strength : 1.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -18.1151 84a -7.9345 2.17
73a -16.5715 87a -5.9401 2.24
73a -16.5715 88a -5.8260 3.99
74a -16.4308 87a -5.9401 1.11
75a -15.4618 93a -4.9950 6.49
75a -15.4618 94a -4.8934 10.05
76a -15.2558 93a -4.9950 2.61
76a -15.2558 95a -4.8164 20.42
77a -13.5988 105a -3.5253 1.2
77a -13.5988 106a -3.4131 1.62

190 singlet∆E (eV): 9.52Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -19.0453 83a -8.1974 1.11
67a -18.2738 83a -8.1974 1.56
67a -18.2738 84a -7.9345 9.54
74a -16.4308 87a -5.9401 1.05
76a -15.2558 95a -4.8164 1.73
76a -15.2558 96a -4.7243 2.92
77a -13.5988 105a -3.5253 1.14
77a -13.5988 107a -3.4099 5.72
77a -13.5988 109a -3.2636 2.74
77a -13.5988 110a -3.1806 1.33

191 singlet∆E (eV): 9.52Osc. strength : 7.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -15.2558 95a -4.8164 1.44
77a -13.5988 106a -3.4131 1.46
77a -13.5988 107a -3.4099 1.39
78a -13.3352 108a -3.3402 1.04
79a -13.1903 105a -3.5253 1.63
79a -13.1903 106a -3.4131 12.61
79a -13.1903 107a -3.4099 2.77
79a -13.1903 109a -3.2636 1.31
79a -13.1903 110a -3.1806 22.87
79a -13.1903 111a -2.9677 20.29

192 singlet∆E (eV): 9.54Osc. strength : 5.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -19.0453 83a -8.1974 3.66
65a -19.0453 84a -7.9345 1.61
66a -18.7306 83a -8.1974 4.18
66a -18.7306 84a -7.9345 1.07
67a -18.2738 83a -8.1974 3.18
67a -18.2738 84a -7.9345 27.3
68a -18.1151 84a -7.9345 2.52
72a -17.4785 85a -6.9537 1.64
75a -15.4618 93a -4.9950 1.59
77a -13.5988 106a -3.4131 2.06

193 singlet∆E (eV): 9.56Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -18.7306 83a -8.1974 7.28
66a -18.7306 84a -7.9345 1.4
67a -18.2738 84a -7.9345 4.95
68a -18.1151 84a -7.9345 4.05
77a -13.5988 105a -3.5253 1.51
77a -13.5988 106a -3.4131 19.93
77a -13.5988 107a -3.4099 1.18
77a -13.5988 108a -3.3402 5.41
77a -13.5988 109a -3.2636 11.93
77a -13.5988 110a -3.1806 5.84

194 singlet∆E (eV): 9.57Osc. strength : 2.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -18.1151 84a -7.9345 6.12
73a -16.5715 88a -5.8260 1.4
74a -16.4308 87a -5.9401 1.4
75a -15.4618 93a -4.9950 5.62
75a -15.4618 94a -4.8934 3.04
76a -15.2558 94a -4.8934 7.37
76a -15.2558 95a -4.8164 10.8
76a -15.2558 96a -4.7243 1.77
77a -13.5988 105a -3.5253 1.17
77a -13.5988 106a -3.4131 9.26

195 singlet∆E (eV): 9.59Osc. strength : 1.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -18.7306 83a -8.1974 2.55
73a -16.5715 89a -5.7681 1.78
74a -16.4308 88a -5.8260 1.34
74a -16.4308 89a -5.7681 1.1
75a -15.4618 90a -5.3367 1.69
75a -15.4618 93a -4.9950 5.87
75a -15.4618 95a -4.8164 9.27
76a -15.2558 94a -4.8934 2.75
76a -15.2558 95a -4.8164 10.43
76a -15.2558 96a -4.7243 6.2

196 singlet∆E (eV): 9.61Osc. strength : 3.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -18.7306 83a -8.1974 2.09
67a -18.2738 84a -7.9345 1.2
73a -16.5715 89a -5.7681 1.52
75a -15.4618 93a -4.9950 8.77
75a -15.4618 94a -4.8934 1.69
75a -15.4618 95a -4.8164 13.08
75a -15.4618 96a -4.7243 2.3
76a -15.2558 93a -4.9950 1.43
76a -15.2558 94a -4.8934 2.09
76a -15.2558 95a -4.8164 1.12

197 singlet∆E (eV): 9.62Osc. strength : 2.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -18.7306 83a -8.1974 13.52
66a -18.7306 84a -7.9345 1.16
73a -16.5715 89a -5.7681 1.8
74a -16.4308 87a -5.9401 2.08
75a -15.4618 93a -4.9950 1.77
75a -15.4618 95a -4.8164 2.67
76a -15.2558 95a -4.8164 4.01
76a -15.2558 96a -4.7243 15.75
76a -15.2558 97a -4.5747 1.96
77a -13.5988 107a -3.4099 4.73

198 singlet∆E (eV): 9.62Osc. strength : 8.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -18.7306 83a -8.1974 2.84
73a -16.5715 89a -5.7681 1.07
74a -16.4308 87a -5.9401 4.42
74a -16.4308 88a -5.8260 2.12
74a -16.4308 89a -5.7681 1.26
75a -15.4618 93a -4.9950 3.38
75a -15.4618 94a -4.8934 3.01
75a -15.4618 96a -4.7243 2.69
76a -15.2558 93a -4.9950 2.26
76a -15.2558 95a -4.8164 1.3

199 singlet∆E (eV): 9.64Osc. strength : 7.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -18.7306 83a -8.1974 4.38
67a -18.2738 84a -7.9345 1.72
75a -15.4618 94a -4.8934 1.51
77a -13.5988 107a -3.4099 3.86
77a -13.5988 108a -3.3402 3.38
77a -13.5988 109a -3.2636 12.32
77a -13.5988 116a -2.6419 1.24
78a -13.3352 107a -3.4099 2.94
78a -13.3352 108a -3.3402 4.76
78a -13.3352 113a -2.8553 3.12

200 singlet∆E (eV): 9.65Osc. strength : 3.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -18.7306 83a -8.1974 5.26
67a -18.2738 84a -7.9345 4.76
75a -15.4618 93a -4.9950 1.13
75a -15.4618 95a -4.8164 3.16
75a -15.4618 96a -4.7243 3.68
76a -15.2558 96a -4.7243 2.55
76a -15.2558 97a -4.5747 1.29
76a -15.2558 98a -4.3897 1.2
77a -13.5988 101a -3.9656 1.24
77a -13.5988 106a -3.4131 2.03

Final results

Total Energy -1663.22010497 Eh
Final Single Point Energy -1663.14111854
Nuclear Repulsion 1905.08662932 Eh

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