GENERAL INFO

Title: /Principal_dataset/3l 3l-f_water__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328630
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C14H12N6O4S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 C21 1.663489
S2 C19 1.663364
C3 H38 1.103481
C3 O37 1.224388
C3 C11 1.430122
N4 C22 1.325531
N4 H29 1.021131
N4 H28 1.007757
N5 C16 1.329706
N5 H31 1.008602
N5 H30 1.016680
O6 C25 1.242379
O7 C15 1.242863
C8 C14 1.509251
C8 H34 1.097317
C8 C12 1.491672
C8 C24 1.505632
C9 C10 1.407488
C9 H35 1.079317
C9 C11 1.368335
C10 C12 1.367722
C10 H36 1.078094
C11 O13 1.370766
C12 O13 1.339923
C14 C15 1.409531
C14 C16 1.385252
C15 N17 1.391091
C16 N18 1.368877
N17 H33 1.011900
N17 C19 1.345408
N18 H27 1.012089
N18 C19 1.353079
N20 C22 1.371625
N20 H26 1.012238
N20 C21 1.352449
C21 N23 1.346236
C22 C24 1.385231
N23 C25 1.390434
N23 H32 1.011888
C24 C25 1.412835

Solvation input

CPCM Dielectric -0.08508587Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1965.25267869 Eh
Nuclear Repulsion 2668.29609140 Eh
Electronic Energy -4633.54877009 Eh
One Electron Energy -7998.18898115 Eh
Two Electron Energy 3364.64021106 Eh
Potential Energy -3923.17335173 Eh
Kinetic Energy 1957.92067304 Eh
Virial Ratio 2.00374479

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.09439 1.93650 -0.15789
y 0.70149 -3.18345 -2.48196
z 1.45450 -2.44175 -0.98725
μ [Debye] 6.80126

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root Spin Total energy (au) ∆E (eV) ∆E (cm-1) nm osc. strength Transition dipole moment
x y z Total
GS Singlet -72.222729 0.00 0 0.0000
1 singlet -72.088486 3.65 29463 339.414 1.88E-02 -6.52E-02 3.64E-01 2.70E-01 4.58E-01
2 singlet -72.075792 4.00 32249 310.092 6.17E-03 6.92E-02 -1.82E-01 -1.57E-01 2.51E-01
3 singlet -72.072426 4.09 32987 303.149 2.12E-03 -3.27E-02 1.27E-01 6.28E-02 1.45E-01
4 singlet -72.072117 4.10 33055 302.526 6.00E-04 -6.45E-02 -4.17E-02 -8.98E-03 7.73E-02
5 singlet -72.070720 4.14 33362 299.745 3.00E-02 -1.36E-01 4.60E-01 2.55E-01 5.44E-01
6 singlet -72.063644 4.33 34915 286.413 4.73E-01 -2.03 -5.51E-01 -1.87E-01 2.11
7 singlet -72.062031 4.37 35269 283.538 2.86E-02 -4.96E-02 4.51E-01 2.46E-01 5.16E-01
8 singlet -72.060063 4.43 35701 280.108 5.46E-04 -6.77E-02 2.02E-02 6.30E-03 7.09E-02
9 singlet -72.054838 4.57 36848 271.390 5.05E-01 4.61E-02 1.77 1.16 2.12
10 singlet -72.052840 4.62 37286 268.199 2.00E-01 -3.51E-01 -1.10 -6.58E-01 1.32
11 singlet -72.049990 4.70 37912 263.774 1.64E-01 4.98E-01 1.03 3.30E-01 1.19
12 singlet -72.046392 4.80 38701 258.391 4.32E-02 -1.34E-01 -6.53E-02 5.87E-01 6.06E-01
13 singlet -72.045981 4.81 38792 257.791 9.48E-02 9.97E-02 8.05E-01 -3.82E-01 8.97E-01
14 singlet -72.042494 4.90 39557 252.803 1.51E-02 -2.49E-01 1.27E-02 2.52E-01 3.55E-01
15 singlet -72.041282 4.94 39823 251.115 2.54E-02 -3.31E-01 3.28E-02 -3.14E-01 4.58E-01
16 singlet -72.040919 4.95 39903 250.613 1.58E-01 1.11 1.69E-01 1.61E-01 1.14
17 singlet -72.038123 5.02 40516 246.817 8.45E-02 -7.62E-01 -3.20E-01 -4.49E-02 8.28E-01
18 singlet -72.036622 5.06 40846 244.827 2.05E-02 -3.20E-01 -2.49E-01 2.93E-02 4.07E-01
19 singlet -72.035813 5.09 41023 243.767 3.74E-02 4.39E-01 1.36E-02 -3.27E-01 5.48E-01
20 singlet -72.035221 5.10 41153 242.998 7.92E-03 2.34E-01 9.12E-02 -1.66E-02 2.51E-01
21 singlet -72.033596 5.15 41510 240.910 2.28E-03 1.32E-01 1.81E-02 -1.35E-02 1.34E-01
22 singlet -72.030290 5.24 42235 236.771 2.68E-02 4.44E-01 1.05E-01 -3.25E-02 4.57E-01
23 singlet -72.029473 5.26 42415 235.770 4.30E-03 -1.39E-01 -3.14E-02 1.13E-01 1.82E-01
24 singlet -72.028931 5.27 42534 235.111 1.01E-02 -2.43E-01 -1.24E-01 -6.53E-02 2.80E-01
25 singlet -72.028619 5.28 42602 234.732 4.17E-03 -1.47E-01 7.60E-02 -6.83E-02 1.79E-01
26 singlet -72.026742 5.33 43014 232.485 9.43E-03 -8.74E-02 1.85E-01 1.73E-01 2.68E-01
27 singlet -72.024046 5.41 43606 229.330 3.36E-01 -1.46 -6.10E-01 -1.51E-01 1.59
28 singlet -72.021867 5.47 44084 226.842 5.72E-03 1.51E-01 1.40E-01 9.49E-03 2.06E-01
29 singlet -72.021060 5.49 44261 225.935 2.65E-02 1.32E-01 -3.00E-01 -2.98E-01 4.44E-01
30 singlet -72.019616 5.53 44578 224.328 7.84E-02 -3.66E-01 3.48E-01 5.68E-01 7.60E-01
31 singlet -72.017928 5.57 44948 222.479 6.26E-03 8.21E-02 6.43E-02 1.87E-01 2.14E-01
32 singlet -72.015946 5.63 45383 220.347 6.68E-03 -1.11E-01 1.78E-01 -6.51E-02 2.20E-01
33 singlet -72.014202 5.67 45766 218.504 7.63E-03 2.11E-02 5.10E-02 -2.27E-01 2.34E-01
34 singlet -72.013925 5.68 45827 218.214 1.07E-01 -3.96E-02 6.63E-01 -5.75E-01 8.79E-01
35 singlet -72.013324 5.70 45959 217.588 1.10E-02 2.23E-01 1.68E-01 3.09E-02 2.81E-01
36 singlet -72.012246 5.73 46196 216.473 1.26E-02 -2.65E-01 -8.57E-02 -1.11E-01 3.00E-01
37 singlet -72.010655 5.77 46545 214.849 1.46E-02 -3.01E-01 -1.06E-01 -2.86E-02 3.21E-01
38 singlet -72.009742 5.80 46745 213.928 8.16E-03 -2.72E-02 2.36E-01 3.20E-02 2.39E-01
39 singlet -72.009505 5.80 46797 213.690 3.35E-02 -4.33E-01 -1.20E-02 2.18E-01 4.85E-01
40 singlet -72.009253 5.81 46852 213.439 4.28E-02 -3.53E-01 -1.60E-01 -3.87E-01 5.48E-01
41 singlet -72.007651 5.85 47204 211.848 2.07E-02 -3.71E-01 6.12E-02 -5.29E-02 3.80E-01
42 singlet -72.006863 5.87 47377 211.075 1.85E-02 -1.13E-01 -3.37E-01 -5.01E-02 3.59E-01
43 singlet -72.005994 5.90 47568 210.229 1.32E-02 2.93E-01 2.00E-02 7.21E-02 3.02E-01
44 singlet -72.003877 5.96 48032 208.195 3.74E-02 -2.07E-02 3.87E-01 -3.25E-01 5.06E-01
45 singlet -72.003517 5.96 48111 207.853 8.31E-03 8.27E-02 -1.88E-01 1.20E-01 2.38E-01
46 singlet -72.003010 5.98 48222 207.374 7.85E-03 -1.23E-02 -1.95E-01 1.23E-01 2.31E-01
47 singlet -72.002665 5.99 48298 207.049 3.09E-02 -5.04E-02 -3.03E-01 3.40E-01 4.59E-01
48 singlet -72.002083 6.00 48426 206.503 1.63E-01 3.16E-01 -7.66E-01 6.49E-01 1.05
49 singlet -72.000081 6.06 48865 204.646 3.01E-03 -4.60E-02 -5.52E-02 -1.23E-01 1.42E-01
50 singlet -71.999513 6.07 48990 204.125 3.03E-03 -1.51E-02 -1.08E-01 9.10E-02 1.42E-01
51 singlet -71.999235 6.08 49051 203.871 7.38E-04 5.95E-02 -3.74E-02 3.88E-03 7.04E-02
52 singlet -71.998297 6.11 49257 203.019 4.80E-03 -7.70E-03 -1.46E-01 -1.02E-01 1.79E-01
53 singlet -71.997570 6.13 49416 202.364 3.09E-03 -3.50E-02 9.78E-02 9.91E-02 1.43E-01
54 singlet -71.996730 6.15 49601 201.611 8.45E-03 1.94E-01 -4.60E-02 1.27E-01 2.36E-01
55 singlet -71.994612 6.21 50066 199.740 7.94E-03 -5.33E-02 1.59E-01 1.54E-01 2.28E-01
56 singlet -71.994300 6.22 50134 199.466 2.46E-03 7.13E-02 -1.97E-02 -1.03E-01 1.27E-01
57 singlet -71.993963 6.22 50208 199.173 7.30E-03 -1.26E-01 -1.16E-02 1.78E-01 2.18E-01
58 singlet -71.992770 6.26 50470 198.139 8.76E-03 9.42E-02 -1.63E-01 1.46E-01 2.39E-01
59 singlet -71.992468 6.27 50536 197.879 2.08E-03 9.22E-02 4.11E-02 -5.81E-02 1.16E-01
60 singlet -71.991851 6.28 50672 197.351 1.32E-02 -1.03E-02 -2.93E-01 1.22E-02 2.93E-01
61 singlet -71.991508 6.29 50747 197.058 2.52E-02 -8.53E-02 2.07E-01 3.36E-01 4.04E-01
62 singlet -71.990460 6.32 50977 196.169 1.11E-02 2.44E-01 1.32E-02 -1.09E-01 2.68E-01
63 singlet -71.990094 6.33 51057 195.861 8.77E-03 -3.52E-02 -2.00E-01 -1.22E-01 2.37E-01
64 singlet -71.989473 6.35 51194 195.339 1.00E-02 -2.11E-01 1.38E-01 2.25E-02 2.54E-01
65 singlet -71.988286 6.38 51454 194.350 1.18E-02 -3.35E-02 2.21E-01 1.60E-01 2.75E-01
66 singlet -71.988117 6.38 51491 194.210 3.97E-03 -2.44E-02 1.06E-01 1.16E-01 1.59E-01
67 singlet -71.987973 6.39 51523 194.091 3.40E-03 8.04E-02 1.23E-01 -4.59E-03 1.47E-01
68 singlet -71.987444 6.40 51639 193.655 3.79E-03 8.47E-03 5.90E-02 1.43E-01 1.55E-01
69 singlet -71.987411 6.40 51646 193.628 8.39E-03 1.74E-01 6.92E-02 1.34E-01 2.31E-01
70 singlet -71.986597 6.43 51825 192.960 7.01E-03 3.71E-02 4.59E-02 -2.02E-01 2.11E-01
71 singlet -71.986542 6.43 51837 192.915 2.81E-03 3.51E-02 1.16E-01 5.53E-02 1.33E-01
72 singlet -71.985974 6.44 51961 192.452 1.10E-02 -9.63E-02 7.21E-02 2.35E-01 2.64E-01
73 singlet -71.985838 6.45 51991 192.341 2.95E-03 -6.58E-02 -5.89E-03 1.19E-01 1.36E-01
74 singlet -71.985741 6.45 52013 192.263 2.56E-03 6.75E-02 -1.12E-02 -1.07E-01 1.27E-01
75 singlet -71.984742 6.48 52232 191.456 2.42E-03 -6.69E-02 -1.03E-01 -3.05E-03 1.23E-01
76 singlet -71.983328 6.51 52542 190.325 1.96E-02 1.89E-01 -2.42E-01 1.69E-01 3.50E-01
77 singlet -71.982811 6.53 52656 189.915 1.22E-02 1.11E-01 -2.89E-02 2.50E-01 2.76E-01
78 singlet -71.981913 6.55 52853 189.207 2.95E-03 7.29E-02 1.92E-02 -1.12E-01 1.35E-01
79 singlet -71.981656 6.56 52909 189.005 2.74E-03 -1.38E-02 1.05E-01 -7.58E-02 1.30E-01
80 singlet -71.981204 6.57 53008 188.651 4.67E-03 1.25E-01 9.70E-02 -6.14E-02 1.70E-01
81 singlet -71.980915 6.58 53072 188.426 1.84E-03 -1.02E-01 2.97E-02 7.51E-03 1.06E-01
82 singlet -71.979517 6.62 53379 187.343 5.35E-02 7.70E-02 -5.61E-01 9.43E-02 5.74E-01
83 singlet -71.979346 6.62 53416 187.211 9.69E-04 2.91E-02 -5.10E-02 -5.01E-02 7.73E-02
84 singlet -71.977544 6.67 53812 185.835 4.13E-02 1.58E-02 3.49E-01 -3.61E-01 5.02E-01
85 singlet -71.976569 6.70 54026 185.099 4.26E-02 2.93E-01 -3.49E-01 2.26E-01 5.09E-01
86 singlet -71.975735 6.72 54209 184.474 2.56E-01 2.82E-01 9.32E-01 -7.81E-01 1.24
87 singlet -71.975203 6.74 54325 184.078 6.26E-03 -1.08E-01 3.32E-02 -1.58E-01 1.94E-01
88 singlet -71.974944 6.74 54382 183.885 6.25E-03 8.68E-02 -3.26E-02 1.71E-01 1.94E-01
89 singlet -71.974607 6.75 54456 183.636 1.92E-01 2.72E-01 9.38E-01 -4.57E-01 1.07
90 singlet -71.974018 6.77 54586 183.200 2.67E-02 -3.04E-01 -2.58E-01 -3.87E-02 4.01E-01
91 singlet -71.973519 6.78 54695 182.833 5.92E-02 2.47E-01 3.70E-01 -3.97E-01 5.97E-01
92 singlet -71.973249 6.79 54754 182.636 5.85E-02 -4.11E-01 3.60E-01 -2.30E-01 5.93E-01
93 singlet -71.972915 6.80 54828 182.392 2.47E-03 -3.45E-03 9.96E-02 -7.00E-02 1.21E-01
94 singlet -71.972709 6.80 54873 182.241 7.57E-03 -1.09E-01 1.81E-01 2.78E-02 2.13E-01
95 singlet -71.972362 6.81 54949 181.989 1.47E-02 2.73E-01 -1.17E-01 1.37E-02 2.97E-01
96 singlet -71.971996 6.82 55029 181.723 2.48E-01 -8.52E-02 -8.51E-01 8.67E-01 1.21
97 singlet -71.970937 6.85 55262 180.959 1.39E-02 -2.34E-01 3.25E-02 1.64E-01 2.88E-01
98 singlet -71.970338 6.87 55393 180.529 1.81E-02 -2.23E-02 -2.24E-01 2.38E-01 3.28E-01
99 singlet -71.970188 6.87 55426 180.422 1.53E-02 -1.69E-01 2.16E-01 -1.23E-01 3.01E-01
100 singlet -71.970029 6.88 55461 180.309 7.22E-02 -7.93E-02 5.50E-01 -3.46E-01 6.55E-01
101 singlet -71.969656 6.89 55543 180.043 3.17E-02 1.72E-01 -1.72E-01 3.58E-01 4.33E-01
102 singlet -71.969350 6.89 55610 179.825 1.14E-03 -3.01E-02 -5.47E-02 -5.34E-02 8.21E-02
103 singlet -71.969177 6.90 55648 179.703 8.26E-03 9.90E-02 6.86E-02 -1.85E-01 2.21E-01
104 singlet -71.969030 6.90 55680 179.598 4.36E-02 -4.52E-01 7.64E-02 -2.17E-01 5.07E-01
105 singlet -71.968788 6.91 55733 179.428 1.28E-02 1.83E-01 -2.24E-02 -2.03E-01 2.75E-01
106 singlet -71.968680 6.91 55757 179.351 8.48E-03 -1.52E-01 5.51E-02 -1.54E-01 2.23E-01
107 singlet -71.968495 6.92 55798 179.221 8.07E-02 4.60E-01 -3.50E-01 3.75E-01 6.90E-01
108 singlet -71.968050 6.93 55895 178.907 1.68E-02 -1.50E-01 1.39E-01 -2.39E-01 3.15E-01
109 singlet -71.967846 6.94 55940 178.764 7.47E-02 6.47E-02 -4.47E-01 4.85E-01 6.63E-01
110 singlet -71.967106 6.96 56102 178.247 3.85E-02 -2.79E-01 3.84E-01 -2.48E-02 4.75E-01
111 singlet -71.966613 6.97 56211 177.903 6.45E-03 -2.50E-04 1.66E-01 -1.01E-01 1.94E-01
112 singlet -71.966079 6.98 56328 177.534 2.31E-02 -1.62E-01 3.28E-01 -2.95E-02 3.67E-01
113 singlet -71.965773 6.99 56395 177.322 6.64E-02 -2.96E-01 -2.37E-01 4.93E-01 6.22E-01
114 singlet -71.965709 6.99 56409 177.278 3.21E-02 -2.20E-01 -3.63E-01 8.35E-02 4.33E-01
115 singlet -71.965078 7.01 56548 176.844 3.74E-02 1.89E-01 -1.01E-01 -4.14E-01 4.66E-01
116 singlet -71.964915 7.02 56583 176.732 1.62E-02 6.30E-02 -2.91E-01 -7.43E-02 3.07E-01
117 singlet -71.964852 7.02 56597 176.689 1.12E-02 -8.68E-02 2.68E-02 2.38E-01 2.55E-01
118 singlet -71.964580 7.02 56657 176.503 7.99E-02 -1.92E-01 6.15E-01 -2.21E-01 6.81E-01
119 singlet -71.964050 7.04 56773 176.141 5.15E-02 -7.14E-02 -1.10E-01 -5.30E-01 5.46E-01
120 singlet -71.963837 7.04 56820 175.996 9.27E-02 3.97E-01 -5.84E-01 1.95E-01 7.32E-01
121 singlet -71.963681 7.05 56854 175.890 1.54E-02 1.53E-01 -1.08E-01 -2.33E-01 2.99E-01
122 singlet -71.963053 7.07 56992 175.465 9.41E-02 -6.20E-01 3.68E-01 -1.52E-01 7.37E-01
123 singlet -71.962870 7.07 57032 175.341 1.08E-02 -6.30E-04 9.92E-02 -2.29E-01 2.49E-01
124 singlet -71.962212 7.09 57177 174.898 1.87E-02 -1.33E-01 2.85E-01 -9.02E-02 3.28E-01
125 singlet -71.961737 7.10 57281 174.580 3.18E-03 -9.45E-03 1.02E-01 8.83E-02 1.35E-01
126 singlet -71.961507 7.11 57331 174.426 1.23E-02 -2.51E-01 -2.12E-02 -8.49E-02 2.66E-01
127 singlet -71.961453 7.11 57343 174.391 4.91E-03 -1.56E-01 -2.45E-02 -5.56E-02 1.68E-01
128 singlet -71.961348 7.11 57366 174.320 1.31E-02 -3.23E-03 2.74E-01 1.83E-02 2.74E-01
129 singlet -71.960413 7.14 57571 173.699 2.96E-02 9.68E-02 -2.96E-01 2.68E-01 4.11E-01
130 singlet -71.960108 7.15 57638 173.497 1.35E-02 1.14E-01 -2.51E-01 -2.69E-02 2.77E-01
131 singlet -71.959727 7.16 57722 173.246 2.59E-02 -1.33E-01 3.31E-01 -1.41E-01 3.84E-01
132 singlet -71.958269 7.20 58042 172.291 1.40E-02 2.12E-01 -1.76E-01 -6.04E-02 2.82E-01
133 singlet -71.958055 7.20 58089 172.151 5.49E-02 -5.14E-01 -1.72E-01 -1.31E-01 5.57E-01
134 singlet -71.957347 7.22 58244 171.692 1.35E-02 -9.77E-02 2.31E-01 1.14E-01 2.76E-01
135 singlet -71.956908 7.23 58341 171.408 8.52E-03 -1.12E-01 -1.86E-01 -3.07E-02 2.19E-01
136 singlet -71.956026 7.26 58534 170.842 1.10E-02 1.89E-01 1.60E-01 1.15E-02 2.49E-01
137 singlet -71.955506 7.27 58648 170.509 1.10E-02 -5.86E-02 -4.51E-02 2.37E-01 2.49E-01
138 singlet -71.955100 7.28 58738 170.251 5.38E-03 -7.11E-03 -1.60E-01 -6.51E-02 1.73E-01
139 singlet -71.954833 7.29 58796 170.081 6.85E-03 -1.65E-01 -4.30E-02 -9.58E-02 1.95E-01
140 singlet -71.954663 7.29 58834 169.973 7.92E-04 -1.44E-02 -3.63E-02 5.39E-02 6.66E-02
141 singlet -71.954091 7.31 58959 169.611 2.86E-04 -3.97E-02 3.87E-03 -3.17E-03 4.00E-02
142 singlet -71.953765 7.32 59031 169.405 5.09E-03 -4.90E-02 1.56E-01 -3.75E-02 1.68E-01
143 singlet -71.953465 7.33 59096 169.217 1.47E-02 -2.74E-01 -5.89E-02 -5.89E-02 2.87E-01
144 singlet -71.952980 7.34 59203 168.912 8.62E-03 -2.00E-01 -7.98E-02 -3.89E-02 2.18E-01
145 singlet -71.952423 7.36 59325 168.564 6.56E-03 -1.61E-01 9.91E-02 1.95E-02 1.90E-01
146 singlet -71.952120 7.36 59392 168.376 2.78E-03 1.14E-01 -4.44E-02 -1.97E-02 1.24E-01
147 singlet -71.951741 7.37 59475 168.140 2.98E-02 3.83E-01 1.34E-01 -1.01E-02 4.06E-01
148 singlet -71.951465 7.38 59535 167.969 2.48E-02 1.51E-01 3.35E-01 -4.06E-02 3.70E-01
149 singlet -71.951100 7.39 59615 167.743 1.08E-02 -1.77E-01 -1.65E-01 -3.28E-02 2.44E-01
150 singlet -71.950889 7.40 59662 167.613 5.03E-03 1.48E-02 -2.68E-02 1.63E-01 1.66E-01
151 singlet -71.950639 7.40 59717 167.459 2.35E-02 -2.90E-01 -1.67E-01 1.31E-01 3.60E-01
152 singlet -71.950586 7.41 59728 167.426 9.94E-03 -1.70E-01 9.95E-02 -1.25E-01 2.34E-01
153 singlet -71.949812 7.43 59898 166.952 6.65E-03 3.24E-02 1.14E-01 1.50E-01 1.91E-01
154 singlet -71.949355 7.44 59998 166.673 1.31E-03 -1.98E-02 -4.58E-02 6.85E-02 8.48E-02
155 singlet -71.949331 7.44 60004 166.658 1.03E-03 6.71E-02 -3.40E-02 1.44E-03 7.53E-02
156 singlet -71.949123 7.45 60049 166.531 2.16E-02 1.43E-01 -1.87E-01 2.51E-01 3.44E-01
157 singlet -71.948951 7.45 60087 166.427 1.23E-02 -2.56E-01 2.10E-02 3.88E-02 2.60E-01
158 singlet -71.948654 7.46 60152 166.246 6.97E-03 -1.31E-01 1.43E-01 1.98E-02 1.95E-01
159 singlet -71.948487 7.46 60189 166.145 9.93E-03 -9.56E-02 1.79E-01 -1.14E-01 2.33E-01
160 singlet -71.947849 7.48 60329 165.760 5.67E-03 3.46E-02 -1.57E-01 -7.00E-02 1.75E-01
161 singlet -71.947422 7.49 60423 165.503 7.48E-03 1.63E-02 -1.75E-01 -9.80E-02 2.01E-01
162 singlet -71.947218 7.50 60467 165.380 7.72E-03 4.39E-02 -1.01E-01 1.72E-01 2.05E-01
163 singlet -71.946728 7.51 60575 165.086 2.82E-03 -9.46E-02 -4.33E-02 6.73E-02 1.23E-01
164 singlet -71.946606 7.51 60602 165.013 9.59E-03 -7.14E-02 -1.24E-01 1.77E-01 2.28E-01
165 singlet -71.946415 7.52 60644 164.899 1.73E-03 2.13E-02 9.23E-02 -2.07E-02 9.70E-02
166 singlet -71.946160 7.53 60700 164.747 8.98E-03 1.43E-01 1.62E-01 -4.14E-02 2.20E-01
167 singlet -71.945857 7.53 60766 164.567 4.92E-03 -1.20E-01 6.05E-02 9.17E-02 1.63E-01
168 singlet -71.945566 7.54 60830 164.394 5.26E-03 3.23E-02 -7.12E-02 1.49E-01 1.68E-01
169 singlet -71.945012 7.56 60952 164.066 3.97E-03 6.49E-02 1.72E-02 -1.30E-01 1.46E-01
170 singlet -71.944474 7.57 61070 163.749 1.46E-02 1.43E-01 -1.03E-01 2.18E-01 2.81E-01
171 singlet -71.943895 7.59 61197 163.409 3.79E-03 -5.56E-02 -9.94E-02 -8.60E-02 1.42E-01
172 singlet -71.943505 7.60 61282 163.181 3.99E-03 -1.15E-01 -8.41E-02 -3.17E-02 1.46E-01
173 singlet -71.943033 7.61 61386 162.905 1.22E-03 3.39E-02 1.38E-02 -7.22E-02 8.09E-02
174 singlet -71.942692 7.62 61461 162.707 1.76E-03 -5.89E-02 1.78E-02 -7.52E-02 9.72E-02
175 singlet -71.942228 7.63 61563 162.438 2.37E-03 -9.49E-02 -4.13E-02 4.43E-02 1.12E-01
176 singlet -71.941191 7.66 61790 161.840 1.05E-03 -3.24E-03 5.67E-02 4.86E-02 7.48E-02
177 singlet -71.940746 7.67 61888 161.584 4.81E-02 -4.61E-01 -2.07E-01 4.95E-03 5.06E-01
178 singlet -71.940456 7.68 61951 161.418 1.05E-03 -6.30E-03 -7.45E-02 5.32E-03 7.50E-02
179 singlet -71.940311 7.68 61983 161.335 1.36E-02 2.90E-02 -1.95E-01 1.83E-01 2.69E-01
180 singlet -71.940064 7.69 62038 161.194 1.78E-02 -2.64E-01 -1.29E-01 9.06E-02 3.08E-01
181 singlet -71.939672 7.70 62124 160.971 5.83E-03 -1.34E-01 -2.09E-02 1.11E-01 1.75E-01
182 singlet -71.939049 7.72 62260 160.618 1.38E-03 6.56E-02 -5.00E-02 2.18E-02 8.54E-02
183 singlet -71.938625 7.73 62353 160.378 1.90E-02 -2.59E-01 1.81E-01 -7.08E-03 3.16E-01
184 singlet -71.937924 7.75 62507 159.983 1.20E-02 1.42E-01 -2.07E-01 -1.81E-02 2.52E-01
185 singlet -71.937533 7.76 62593 159.764 4.29E-04 1.24E-02 7.91E-03 -4.51E-02 4.75E-02
186 singlet -71.937252 7.77 62655 159.606 7.81E-04 -1.93E-02 -2.62E-03 6.10E-02 6.41E-02
187 singlet -71.936794 7.78 62755 159.351 1.44E-02 -2.27E-01 -4.57E-02 -1.48E-01 2.75E-01
188 singlet -71.936766 7.78 62761 159.335 8.41E-03 1.50E-01 -1.32E-01 -6.33E-02 2.10E-01
189 singlet -71.936368 7.79 62849 159.114 4.85E-03 8.19E-02 1.22E-01 -6.04E-02 1.59E-01
190 singlet -71.935949 7.80 62941 158.881 6.87E-03 -1.45E-01 4.93E-02 1.11E-01 1.89E-01
191 singlet -71.935565 7.81 63025 158.669 1.42E-02 1.99E-01 1.24E-01 1.39E-01 2.73E-01
192 singlet -71.934993 7.83 63151 158.353 1.61E-03 -2.64E-02 3.29E-02 8.15E-02 9.17E-02
193 singlet -71.934750 7.84 63204 158.220 1.54E-03 1.71E-02 8.47E-02 -2.35E-02 8.96E-02
194 singlet -71.934319 7.85 63299 157.983 5.62E-03 -1.58E-01 -6.24E-02 -1.87E-02 1.70E-01
195 singlet -71.934137 7.85 63338 157.884 6.38E-05 1.29E-02 1.27E-02 -1.18E-03 1.81E-02
196 singlet -71.933652 7.87 63445 157.619 6.44E-03 7.24E-02 5.16E-02 -1.59E-01 1.82E-01
197 singlet -71.933518 7.87 63474 157.546 9.80E-03 1.58E-01 -5.98E-02 1.49E-01 2.25E-01
198 singlet -71.933348 7.87 63512 157.453 1.06E-02 2.28E-01 7.27E-03 5.23E-02 2.34E-01
199 singlet -71.932738 7.89 63645 157.122 1.07E-03 3.89E-02 2.54E-02 -5.83E-02 7.45E-02
200 singlet -71.932600 7.89 63676 157.048 1.57E-02 2.49E-01 8.52E-02 1.10E-01 2.85E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.65Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.2530 101a -1.8890 1.28
100a -6.2240 101a -1.8890 97.7

2 singlet∆E (eV): 4.00Osc. strength : 6.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.8457 101a -1.8890 76.2
94a -7.4407 101a -1.8890 2.74
99a -6.6173 101a -1.8890 16.28

3 singlet∆E (eV): 4.09Osc. strength : 2.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9036 102a -1.1485 1.94
96a -6.9036 103a -0.9560 1.44
97a -6.7432 101a -1.8890 1.92
97a -6.7432 102a -1.1485 10.26
97a -6.7432 103a -0.9560 19.66
98a -6.7312 101a -1.8890 3.03
98a -6.7312 102a -1.1485 35.8
98a -6.7312 103a -0.9560 14.58
99a -6.6173 101a -1.8890 2.32
99a -6.6173 102a -1.1485 4.01

4 singlet∆E (eV): 4.10Osc. strength : 6.00E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7432 102a -1.1485 44.01
97a -6.7432 103a -0.9560 17.7
98a -6.7312 102a -1.1485 12.85
98a -6.7312 103a -0.9560 20.15
99a -6.6173 103a -0.9560 1.29

5 singlet∆E (eV): 4.14Osc. strength : 3.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.8457 101a -1.8890 19.13
94a -7.4407 101a -1.8890 1.19
96a -6.9036 101a -1.8890 2.44
98a -6.7312 101a -1.8890 3.14
99a -6.6173 101a -1.8890 70.58

6 singlet∆E (eV): 4.33Osc. strength : 4.73E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.2530 102a -1.1485 1.09
100a -6.2240 102a -1.1485 95.51

7 singlet∆E (eV): 4.37Osc. strength : 2.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7432 101a -1.8890 18.61
97a -6.7432 102a -1.1485 1.29
98a -6.7312 101a -1.8890 70.84
98a -6.7312 102a -1.1485 2.28
98a -6.7312 103a -0.9560 1.24
99a -6.6173 101a -1.8890 3.3

8 singlet∆E (eV): 4.43Osc. strength : 5.46E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7432 101a -1.8890 78.31
98a -6.7312 101a -1.8890 20.91

9 singlet∆E (eV): 4.57Osc. strength : 5.05E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9036 101a -1.8890 34.19
100a -6.2240 103a -0.9560 52.89
100a -6.2240 104a -0.7231 6.96

10 singlet∆E (eV): 4.62Osc. strength : 2.00E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9036 101a -1.8890 22.1
99a -6.6173 102a -1.1485 5.43
99a -6.6173 105a -0.5854 1.13
100a -6.2240 103a -0.9560 1.61
100a -6.2240 104a -0.7231 61.91

11 singlet∆E (eV): 4.70Osc. strength : 1.64E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9036 101a -1.8890 19.65
99a -6.6173 101a -1.8890 1.05
99a -6.6173 102a -1.1485 12.18
100a -6.2240 103a -0.9560 36.64
100a -6.2240 104a -0.7231 23.21

12 singlet∆E (eV): 4.80Osc. strength : 4.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4407 101a -1.8890 2.34
95a -7.2530 101a -1.8890 64.2
99a -6.6173 102a -1.1485 2.28
99a -6.6173 104a -0.7231 1.46
100a -6.2240 105a -0.5854 24.74

13 singlet∆E (eV): 4.81Osc. strength : 9.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4407 101a -1.8890 2.08
94a -7.4407 104a -0.7231 1.85
95a -7.2530 101a -1.8890 26.82
99a -6.6173 104a -0.7231 1.51
100a -6.2240 105a -0.5854 60.34

14 singlet∆E (eV): 4.90Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4407 101a -1.8890 31.61
96a -6.9036 101a -1.8890 4.89
96a -6.9036 102a -1.1485 2.85
98a -6.7312 102a -1.1485 1.54
99a -6.6173 101a -1.8890 2.59
99a -6.6173 102a -1.1485 47.84
100a -6.2240 103a -0.9560 2.52

15 singlet∆E (eV): 4.94Osc. strength : 2.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4407 101a -1.8890 43.94
95a -7.2530 101a -1.8890 5.03
96a -6.9036 101a -1.8890 5.83
96a -6.9036 102a -1.1485 2.86
99a -6.6173 102a -1.1485 13.38
99a -6.6173 103a -0.9560 17
99a -6.6173 104a -0.7231 4.92
100a -6.2240 103a -0.9560 1.52

16 singlet∆E (eV): 4.95Osc. strength : 1.58E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4407 101a -1.8890 14.43
95a -7.2530 105a -0.5854 1.3
96a -6.9036 101a -1.8890 2.05
98a -6.7312 103a -0.9560 1.18
99a -6.6173 102a -1.1485 5.57
99a -6.6173 103a -0.9560 43.94
99a -6.6173 104a -0.7231 23.99

17 singlet∆E (eV): 5.02Osc. strength : 8.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4630 104a -0.7231 1.02
97a -6.7432 104a -0.7231 4.78
97a -6.7432 105a -0.5854 5.46
98a -6.7312 103a -0.9560 3.64
98a -6.7312 104a -0.7231 11.87
98a -6.7312 105a -0.5854 2.27
99a -6.6173 103a -0.9560 21.27
99a -6.6173 104a -0.7231 40.56
99a -6.6173 105a -0.5854 2.21
100a -6.2240 105a -0.5854 1.69

18 singlet∆E (eV): 5.06Osc. strength : 2.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7432 103a -0.9560 1.34
97a -6.7432 104a -0.7231 27.52
98a -6.7312 104a -0.7231 10.32
98a -6.7312 105a -0.5854 9.86
99a -6.6173 103a -0.9560 5.51
99a -6.6173 104a -0.7231 10.88
99a -6.6173 105a -0.5854 26.93
100a -6.2240 105a -0.5854 1.85

19 singlet∆E (eV): 5.09Osc. strength : 3.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4407 102a -1.1485 1.03
96a -6.9036 101a -1.8890 1.06
96a -6.9036 102a -1.1485 80.62
97a -6.7432 102a -1.1485 2.55
98a -6.7312 102a -1.1485 7.01
99a -6.6173 102a -1.1485 1.22

20 singlet∆E (eV): 5.10Osc. strength : 7.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.2530 104a -0.7231 1.87
96a -6.9036 104a -0.7231 1.29
97a -6.7432 105a -0.5854 19.45
98a -6.7312 103a -0.9560 2.36
98a -6.7312 104a -0.7231 38.28
99a -6.6173 103a -0.9560 1.58
99a -6.6173 104a -0.7231 6.7
99a -6.6173 105a -0.5854 21.37
100a -6.2240 104a -0.7231 1.1
100a -6.2240 105a -0.5854 1.11

21 singlet∆E (eV): 5.15Osc. strength : 2.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.2530 104a -0.7231 2.49
97a -6.7432 103a -0.9560 2.37
97a -6.7432 104a -0.7231 20.1
97a -6.7432 105a -0.5854 8.42
98a -6.7312 104a -0.7231 3.28
98a -6.7312 105a -0.5854 23.38
99a -6.6173 105a -0.5854 33.53
100a -6.2240 104a -0.7231 1.51

22 singlet∆E (eV): 5.24Osc. strength : 2.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9036 102a -1.1485 4.03
96a -6.9036 103a -0.9560 23.78
96a -6.9036 104a -0.7231 4.38
97a -6.7432 102a -1.1485 11.38
97a -6.7432 103a -0.9560 9.48
97a -6.7432 105a -0.5854 1.31
98a -6.7312 102a -1.1485 8.07
98a -6.7312 103a -0.9560 29.88
98a -6.7312 104a -0.7231 1.64
98a -6.7312 105a -0.5854 1.14

23 singlet∆E (eV): 5.26Osc. strength : 4.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7432 102a -1.1485 20.4
97a -6.7432 103a -0.9560 41.15
97a -6.7432 105a -0.5854 1.07
98a -6.7312 102a -1.1485 19.5
98a -6.7312 103a -0.9560 13.53
98a -6.7312 105a -0.5854 1.16

24 singlet∆E (eV): 5.27Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9036 103a -0.9560 2.4
96a -6.9036 104a -0.7231 1.73
97a -6.7432 102a -1.1485 1.59
98a -6.7312 102a -1.1485 1.1
98a -6.7312 103a -0.9560 2.91
99a -6.6173 107a 0.1104 3.84
100a -6.2240 106a -0.1365 81.51

25 singlet∆E (eV): 5.28Osc. strength : 4.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9036 102a -1.1485 1.72
96a -6.9036 103a -0.9560 29.79
96a -6.9036 104a -0.7231 32.49
96a -6.9036 105a -0.5854 1.15
97a -6.7432 102a -1.1485 4.82
97a -6.7432 103a -0.9560 3.92
98a -6.7312 102a -1.1485 6.07
98a -6.7312 103a -0.9560 6.9
100a -6.2240 106a -0.1365 8.63

26 singlet∆E (eV): 5.33Osc. strength : 9.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9036 102a -1.1485 1.66
96a -6.9036 103a -0.9560 36.05
96a -6.9036 104a -0.7231 44.94
96a -6.9036 105a -0.5854 8.74
97a -6.7432 102a -1.1485 1.31
98a -6.7312 102a -1.1485 1.3

27 singlet∆E (eV): 5.41Osc. strength : 3.36E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4407 103a -0.9560 8.26
95a -7.2530 102a -1.1485 82.09
95a -7.2530 103a -0.9560 1.06

28 singlet∆E (eV): 5.47Osc. strength : 5.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.2530 104a -0.7231 1.07
96a -6.9036 103a -0.9560 1.76
96a -6.9036 104a -0.7231 5.51
96a -6.9036 105a -0.5854 62.31
97a -6.7432 104a -0.7231 4.72
97a -6.7432 105a -0.5854 5.55
98a -6.7312 104a -0.7231 2.14
98a -6.7312 105a -0.5854 10.48
99a -6.6173 105a -0.5854 1.66

29 singlet∆E (eV): 5.49Osc. strength : 2.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9036 106a -0.1365 1.58
98a -6.7312 106a -0.1365 1.97
99a -6.6173 106a -0.1365 28.86
100a -6.2240 107a 0.1104 61.86

30 singlet∆E (eV): 5.53Osc. strength : 7.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4407 102a -1.1485 52.97
95a -7.2530 103a -0.9560 34.65
98a -6.7312 105a -0.5854 1.67

31 singlet∆E (eV): 5.57Osc. strength : 6.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4407 102a -1.1485 1.31
95a -7.2530 103a -0.9560 1.07
97a -6.7432 104a -0.7231 30.6
97a -6.7432 105a -0.5854 31.72
98a -6.7312 104a -0.7231 17.06
98a -6.7312 105a -0.5854 14.86

32 singlet∆E (eV): 5.63Osc. strength : 6.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9036 104a -0.7231 4.05
96a -6.9036 105a -0.5854 19.92
97a -6.7432 104a -0.7231 6.25
97a -6.7432 105a -0.5854 22.35
98a -6.7312 104a -0.7231 10.35
98a -6.7312 105a -0.5854 29.81
98a -6.7312 106a -0.1365 1.42
99a -6.6173 105a -0.5854 1.2

33 singlet∆E (eV): 5.67Osc. strength : 7.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7432 106a -0.1365 5.57
97a -6.7432 107a 0.1104 31.51
97a -6.7432 110a 0.6276 1.11
98a -6.7312 105a -0.5854 1.03
98a -6.7312 106a -0.1365 43.57
98a -6.7312 109a 0.3513 2.25
98a -6.7312 110a 0.6276 1.09
99a -6.6173 106a -0.1365 6.1

34 singlet∆E (eV): 5.68Osc. strength : 1.07E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7432 105a -0.5854 1.01
97a -6.7432 106a -0.1365 47.31
97a -6.7432 109a 0.3513 2.66
98a -6.7312 106a -0.1365 4.46
98a -6.7312 107a 0.1104 28.83
99a -6.6173 107a 0.1104 3.66

35 singlet∆E (eV): 5.70Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4630 101a -1.8890 10.53
94a -7.4407 102a -1.1485 22.73
95a -7.2530 102a -1.1485 1.23
95a -7.2530 103a -0.9560 43.49
95a -7.2530 104a -0.7231 11.86
99a -6.6173 102a -1.1485 1.21

36 singlet∆E (eV): 5.73Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 101a -1.8890 3.78
89a -8.5902 101a -1.8890 1.54
90a -8.4630 101a -1.8890 51.77
91a -8.3955 101a -1.8890 7.31
92a -8.3824 101a -1.8890 8.85
94a -7.4407 102a -1.1485 10.42
95a -7.2530 103a -0.9560 9.03
95a -7.2530 104a -0.7231 1

37 singlet∆E (eV): 5.77Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 101a -1.8890 1.9
90a -8.4630 101a -1.8890 4.87
91a -8.3955 101a -1.8890 9.76
92a -8.3824 101a -1.8890 2.06
94a -7.4407 103a -0.9560 8.32
95a -7.2530 102a -1.1485 1.5
95a -7.2530 104a -0.7231 1.25
95a -7.2530 105a -0.5854 1.77
99a -6.6173 107a 0.1104 1.51
100a -6.2240 108a 0.3014 37.01

38 singlet∆E (eV): 5.80Osc. strength : 8.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 101a -1.8890 2.53
90a -8.4630 101a -1.8890 1.99
91a -8.3955 101a -1.8890 17.08
92a -8.3824 101a -1.8890 1.31
94a -7.4407 103a -0.9560 38.61
94a -7.4407 105a -0.5854 1.44
95a -7.2530 102a -1.1485 5.19
95a -7.2530 103a -0.9560 1.03
95a -7.2530 104a -0.7231 17.68
95a -7.2530 105a -0.5854 2.25

39 singlet∆E (eV): 5.80Osc. strength : 3.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 101a -1.8890 1.2
91a -8.3955 101a -1.8890 5.53
92a -8.3824 101a -1.8890 6.07
94a -7.4407 102a -1.1485 5.16
94a -7.4407 103a -0.9560 32.64
94a -7.4407 105a -0.5854 2.41
95a -7.2530 102a -1.1485 2.47
95a -7.2530 103a -0.9560 2.8
95a -7.2530 104a -0.7231 27.58
99a -6.6173 106a -0.1365 1.17

40 singlet∆E (eV): 5.81Osc. strength : 4.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 101a -1.8890 3.64
90a -8.4630 101a -1.8890 5.1
91a -8.3955 101a -1.8890 33.15
92a -8.3824 101a -1.8890 7.64
95a -7.2530 104a -0.7231 12
95a -7.2530 105a -0.5854 1.19
99a -6.6173 106a -0.1365 1.16
100a -6.2240 108a 0.3014 20.62
100a -6.2240 109a 0.3513 4.63

41 singlet∆E (eV): 5.85Osc. strength : 2.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3955 101a -1.8890 2.94
94a -7.4407 103a -0.9560 1.15
95a -7.2530 106a -0.1365 1.33
96a -6.9036 106a -0.1365 3.08
98a -6.7312 106a -0.1365 3.45
99a -6.6173 106a -0.1365 39.25
99a -6.6173 107a 0.1104 6.37
100a -6.2240 107a 0.1104 19.9
100a -6.2240 108a 0.3014 2.18
100a -6.2240 109a 0.3513 8.49

42 singlet∆E (eV): 5.87Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4630 101a -1.8890 18.05
92a -8.3824 101a -1.8890 63.41
92a -8.3824 104a -0.7231 1.46
92a -8.3824 105a -0.5854 1.81
95a -7.2530 104a -0.7231 7.95

43 singlet∆E (eV): 5.90Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.2530 106a -0.1365 3.71
96a -6.9036 106a -0.1365 3.4
98a -6.7312 106a -0.1365 2.46
99a -6.6173 106a -0.1365 14.52
99a -6.6173 107a 0.1104 9.71
99a -6.6173 110a 0.6276 1.43
100a -6.2240 106a -0.1365 1
100a -6.2240 107a 0.1104 9.52
100a -6.2240 108a 0.3014 20.59
100a -6.2240 109a 0.3513 19.41

44 singlet∆E (eV): 5.96Osc. strength : 3.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 101a -1.8890 5.09
89a -8.5902 101a -1.8890 9.8
89a -8.5902 102a -1.1485 1.8
91a -8.3955 101a -1.8890 1.64
91a -8.3955 103a -0.9560 1.79
92a -8.3824 102a -1.1485 10.7
92a -8.3824 103a -0.9560 1.33
92a -8.3824 104a -0.7231 14.77
92a -8.3824 105a -0.5854 18.47
94a -7.4407 103a -0.9560 1.41

45 singlet∆E (eV): 5.96Osc. strength : 8.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 101a -1.8890 12.73
89a -8.5902 101a -1.8890 22.61
91a -8.3955 101a -1.8890 8.75
92a -8.3824 101a -1.8890 3.06
92a -8.3824 102a -1.1485 2.87
92a -8.3824 104a -0.7231 5.36
92a -8.3824 105a -0.5854 6.56
94a -7.4407 105a -0.5854 2.62
95a -7.2530 104a -0.7231 1.85
95a -7.2530 106a -0.1365 1.74

46 singlet∆E (eV): 5.98Osc. strength : 7.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 101a -1.8890 6.25
89a -8.5902 101a -1.8890 10.96
91a -8.3955 101a -1.8890 1.24
92a -8.3824 101a -1.8890 1.45
92a -8.3824 104a -0.7231 1.85
92a -8.3824 105a -0.5854 2.34
94a -7.4407 104a -0.7231 2.01
95a -7.2530 106a -0.1365 4.67
98a -6.7312 107a 0.1104 1.92
99a -6.6173 107a 0.1104 19.44

47 singlet∆E (eV): 5.99Osc. strength : 3.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4630 104a -0.7231 3.64
90a -8.4630 105a -0.5854 1.43
92a -8.3824 101a -1.8890 1.76
94a -7.4407 104a -0.7231 13.35
94a -7.4407 105a -0.5854 4.43
95a -7.2530 104a -0.7231 3.6
95a -7.2530 105a -0.5854 60.54
99a -6.6173 104a -0.7231 3.11

48 singlet∆E (eV): 6.00Osc. strength : 1.63E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 101a -1.8890 5.41
88a -8.6244 102a -1.1485 2.45
89a -8.5902 101a -1.8890 3.73
89a -8.5902 102a -1.1485 5.31
91a -8.3955 101a -1.8890 3.5
91a -8.3955 103a -0.9560 4.56
92a -8.3824 101a -1.8890 2.18
92a -8.3824 104a -0.7231 5.07
92a -8.3824 105a -0.5854 5.78
94a -7.4407 104a -0.7231 37.28

49 singlet∆E (eV): 6.06Osc. strength : 3.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5902 101a -1.8890 2.03
96a -6.9036 106a -0.1365 50.67
96a -6.9036 108a 0.3014 1.66
96a -6.9036 109a 0.3513 4.96
98a -6.7312 106a -0.1365 2.78
99a -6.6173 108a 0.3014 1.05
99a -6.6173 109a 0.3513 8.05
100a -6.2240 107a 0.1104 2.44
100a -6.2240 108a 0.3014 1.91
100a -6.2240 109a 0.3513 3.59

50 singlet∆E (eV): 6.07Osc. strength : 3.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 101a -1.8890 40.29
89a -8.5902 101a -1.8890 37.71
90a -8.4630 104a -0.7231 3.73
90a -8.4630 105a -0.5854 1.2
91a -8.3955 101a -1.8890 3.92
94a -7.4407 104a -0.7231 2.07
94a -7.4407 105a -0.5854 3.18

51 singlet∆E (eV): 6.08Osc. strength : 7.38E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 101a -1.8890 6.29
88a -8.6244 104a -0.7231 1.54
89a -8.5902 101a -1.8890 6.64
89a -8.5902 104a -0.7231 1.02
90a -8.4630 102a -1.1485 5.79
90a -8.4630 104a -0.7231 23.85
90a -8.4630 105a -0.5854 8.03
92a -8.3824 102a -1.1485 2.57
92a -8.3824 105a -0.5854 3.06
94a -7.4407 104a -0.7231 4.55

52 singlet∆E (eV): 6.11Osc. strength : 4.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 102a -1.1485 1.07
90a -8.4630 102a -1.1485 2.47
90a -8.4630 104a -0.7231 15.08
90a -8.4630 105a -0.5854 6.95
91a -8.3955 102a -1.1485 2.47
92a -8.3824 104a -0.7231 4.59
94a -7.4407 105a -0.5854 44.27
95a -7.2530 104a -0.7231 3.7
96a -6.9036 105a -0.5854 2.18
96a -6.9036 106a -0.1365 2.07

53 singlet∆E (eV): 6.13Osc. strength : 3.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4407 105a -0.5854 2.32
94a -7.4407 106a -0.1365 2.23
95a -7.2530 107a 0.1104 1.06
96a -6.9036 106a -0.1365 6.02
99a -6.6173 107a 0.1104 5.55
99a -6.6173 108a 0.3014 2.97
99a -6.6173 109a 0.3513 2.24
99a -6.6173 112a 0.7185 1.15
100a -6.2240 109a 0.3513 6.03
100a -6.2240 111a 0.6838 47.52

54 singlet∆E (eV): 6.15Osc. strength : 8.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9036 108a 0.3014 1.21
98a -6.7312 108a 0.3014 1.38
99a -6.6173 107a 0.1104 6.01
99a -6.6173 108a 0.3014 30.89
99a -6.6173 109a 0.3513 4.8
100a -6.2240 110a 0.6276 24.15
100a -6.2240 112a 0.7185 5.13
100a -6.2240 113a 0.7742 15.08

55 singlet∆E (eV): 6.21Osc. strength : 7.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3824 102a -1.1485 10.39
92a -8.3824 103a -0.9560 5.91
92a -8.3824 105a -0.5854 2.21
94a -7.4407 106a -0.1365 7.6
95a -7.2530 107a 0.1104 5
96a -6.9036 106a -0.1365 1.76
96a -6.9036 107a 0.1104 2.07
99a -6.6173 109a 0.3513 9.01
99a -6.6173 112a 0.7185 1.28
100a -6.2240 110a 0.6276 15.12

56 singlet∆E (eV): 6.22Osc. strength : 2.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3824 102a -1.1485 8.61
92a -8.3824 103a -0.9560 4.11
92a -8.3824 105a -0.5854 2.93
93a -7.8457 102a -1.1485 67.09
93a -7.8457 103a -0.9560 2.59
99a -6.6173 109a 0.3513 1.37
100a -6.2240 110a 0.6276 1.65
100a -6.2240 112a 0.7185 1.62

57 singlet∆E (eV): 6.22Osc. strength : 7.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3824 102a -1.1485 26.67
92a -8.3824 103a -0.9560 16.71
92a -8.3824 104a -0.7231 3.42
92a -8.3824 105a -0.5854 6.24
93a -7.8457 102a -1.1485 24.81
93a -7.8457 103a -0.9560 1.9
94a -7.4407 106a -0.1365 1.02
99a -6.6173 107a 0.1104 1.2
99a -6.6173 109a 0.3513 1.92
100a -6.2240 110a 0.6276 2.02

58 singlet∆E (eV): 6.26Osc. strength : 8.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.2530 106a -0.1365 2.49
96a -6.9036 106a -0.1365 1.92
96a -6.9036 107a 0.1104 1.09
97a -6.7432 106a -0.1365 20.42
97a -6.7432 110a 0.6276 2.5
97a -6.7432 111a 0.6838 1.01
98a -6.7312 106a -0.1365 1.4
98a -6.7312 107a 0.1104 16.31
98a -6.7312 115a 0.9273 1.15
99a -6.6173 107a 0.1104 15.17

59 singlet∆E (eV): 6.27Osc. strength : 2.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7432 106a -0.1365 5.73
97a -6.7432 107a 0.1104 37.92
97a -6.7432 110a 0.6276 2.01
97a -6.7432 113a 0.7742 1.34
97a -6.7432 115a 0.9273 1.75
98a -6.7312 106a -0.1365 29.3
98a -6.7312 109a 0.3513 1.69
98a -6.7312 110a 0.6276 4.23
98a -6.7312 111a 0.6838 1.5
98a -6.7312 112a 0.7185 1.89

60 singlet∆E (eV): 6.28Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4630 102a -1.1485 1.33
96a -6.9036 106a -0.1365 1.05
97a -6.7432 106a -0.1365 9.51
98a -6.7312 106a -0.1365 1.92
98a -6.7312 107a 0.1104 15.95
99a -6.6173 107a 0.1104 1.31
99a -6.6173 108a 0.3014 6.84
99a -6.6173 109a 0.3513 1.7
99a -6.6173 111a 0.6838 1.91
99a -6.6173 114a 0.8684 1.27

61 singlet∆E (eV): 6.29Osc. strength : 2.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4630 102a -1.1485 4.89
90a -8.4630 103a -0.9560 2.78
95a -7.2530 106a -0.1365 2.92
95a -7.2530 107a 0.1104 1.43
97a -6.7432 106a -0.1365 2.02
98a -6.7312 107a 0.1104 3.18
99a -6.6173 107a 0.1104 2.31
99a -6.6173 108a 0.3014 1.74
99a -6.6173 110a 0.6276 3.55
99a -6.6173 114a 0.8684 1.06

62 singlet∆E (eV): 6.32Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 102a -1.1485 1.01
89a -8.5902 102a -1.1485 2.33
89a -8.5902 103a -0.9560 1.23
90a -8.4630 102a -1.1485 32.27
90a -8.4630 103a -0.9560 16.52
90a -8.4630 104a -0.7231 3.98
90a -8.4630 105a -0.5854 2.72
92a -8.3824 103a -0.9560 2.02
93a -7.8457 102a -1.1485 1.21
95a -7.2530 106a -0.1365 5.15

63 singlet∆E (eV): 6.33Osc. strength : 8.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4630 102a -1.1485 5.12
90a -8.4630 103a -0.9560 2.51
94a -7.4407 107a 0.1104 1.42
95a -7.2530 106a -0.1365 8.07
96a -6.9036 106a -0.1365 6.19
96a -6.9036 108a 0.3014 1.06
96a -6.9036 109a 0.3513 4.41
98a -6.7312 108a 0.3014 1.51
99a -6.6173 107a 0.1104 2.27
99a -6.6173 108a 0.3014 4.4

64 singlet∆E (eV): 6.35Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4630 102a -1.1485 2.98
90a -8.4630 103a -0.9560 1.7
94a -7.4407 106a -0.1365 1.3
96a -6.9036 107a 0.1104 1.8
98a -6.7312 108a 0.3014 1.36
99a -6.6173 108a 0.3014 6.01
99a -6.6173 113a 0.7742 1.64
99a -6.6173 115a 0.9273 6.18
100a -6.2240 110a 0.6276 6.24
100a -6.2240 111a 0.6838 1.17

65 singlet∆E (eV): 6.38Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4407 106a -0.1365 7.67
95a -7.2530 106a -0.1365 4.35
95a -7.2530 107a 0.1104 1.7
96a -6.9036 106a -0.1365 2.22
96a -6.9036 107a 0.1104 20.34
97a -6.7432 108a 0.3014 2.81
97a -6.7432 110a 0.6276 1.99
97a -6.7432 112a 0.7185 2.2
97a -6.7432 116a 0.9944 2.8
98a -6.7312 107a 0.1104 1.17

66 singlet∆E (eV): 6.38Osc. strength : 3.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4407 106a -0.1365 11.07
95a -7.2530 106a -0.1365 7.45
95a -7.2530 107a 0.1104 9.03
96a -6.9036 106a -0.1365 4.34
96a -6.9036 107a 0.1104 1.11
96a -6.9036 108a 0.3014 1.63
96a -6.9036 109a 0.3513 5.14
99a -6.6173 107a 0.1104 1.08
99a -6.6173 109a 0.3513 20.25
99a -6.6173 111a 0.6838 1.22

67 singlet∆E (eV): 6.39Osc. strength : 3.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3955 102a -1.1485 1.67
95a -7.2530 106a -0.1365 8.39
95a -7.2530 107a 0.1104 1.06
96a -6.9036 107a 0.1104 2.99
96a -6.9036 108a 0.3014 1.26
97a -6.7432 108a 0.3014 6.14
97a -6.7432 115a 0.9273 1.84
98a -6.7312 110a 0.6276 1.92
98a -6.7312 112a 0.7185 1.42
98a -6.7312 116a 0.9944 1.34

68 singlet∆E (eV): 6.40Osc. strength : 3.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.2530 106a -0.1365 2.76
96a -6.9036 107a 0.1104 4.05
97a -6.7432 107a 0.1104 8.03
97a -6.7432 108a 0.3014 16.06
97a -6.7432 110a 0.6276 4.32
97a -6.7432 114a 0.8684 1.87
97a -6.7432 115a 0.9273 13.04
97a -6.7432 116a 0.9944 1.86
98a -6.7312 106a -0.1365 1.07
98a -6.7312 108a 0.3014 1.22

69 singlet∆E (eV): 6.40Osc. strength : 8.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4407 106a -0.1365 1.55
94a -7.4407 107a 0.1104 2.44
95a -7.2530 106a -0.1365 15.15
97a -6.7432 106a -0.1365 1.41
97a -6.7432 107a 0.1104 1.11
97a -6.7432 108a 0.3014 1.56
97a -6.7432 110a 0.6276 3.62
97a -6.7432 116a 0.9944 4.8
98a -6.7312 107a 0.1104 10.38
98a -6.7312 108a 0.3014 25.29

70 singlet∆E (eV): 6.43Osc. strength : 7.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.8457 102a -1.1485 1.21
93a -7.8457 103a -0.9560 30.38
94a -7.4407 106a -0.1365 6.28
94a -7.4407 107a 0.1104 1.07
95a -7.2530 106a -0.1365 3.88
95a -7.2530 107a 0.1104 2.58
96a -6.9036 107a 0.1104 16.43
97a -6.7432 108a 0.3014 5.16
98a -6.7312 108a 0.3014 9.24
99a -6.6173 108a 0.3014 1.17

71 singlet∆E (eV): 6.43Osc. strength : 2.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3955 102a -1.1485 1.82
93a -7.8457 102a -1.1485 2.31
93a -7.8457 103a -0.9560 58.67
93a -7.8457 104a -0.7231 1.02
94a -7.4407 106a -0.1365 3.01
95a -7.2530 106a -0.1365 3.51
95a -7.2530 107a 0.1104 1.22
96a -6.9036 107a 0.1104 6.94
97a -6.7432 108a 0.3014 2.82
98a -6.7312 108a 0.3014 4.13

72 singlet∆E (eV): 6.44Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 102a -1.1485 1.84
89a -8.5902 102a -1.1485 1.74
89a -8.5902 103a -0.9560 3.19
91a -8.3955 102a -1.1485 45.07
93a -7.8457 103a -0.9560 2.87
94a -7.4407 105a -0.5854 4.71
96a -6.9036 107a 0.1104 4.74
97a -6.7432 107a 0.1104 2.37
97a -6.7432 113a 0.7742 1.14
97a -6.7432 116a 0.9944 3

73 singlet∆E (eV): 6.45Osc. strength : 2.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3955 102a -1.1485 8.03
96a -6.9036 106a -0.1365 1.04
96a -6.9036 107a 0.1104 12.88
96a -6.9036 109a 0.3513 2.61
97a -6.7432 107a 0.1104 1.23
97a -6.7432 108a 0.3014 3.88
97a -6.7432 112a 0.7185 2.18
97a -6.7432 113a 0.7742 1.13
97a -6.7432 114a 0.8684 1.95
97a -6.7432 115a 0.9273 1.91

74 singlet∆E (eV): 6.45Osc. strength : 2.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3955 102a -1.1485 5.32
97a -6.7432 108a 0.3014 24.76
97a -6.7432 109a 0.3513 3.03
97a -6.7432 113a 0.7742 6.07
97a -6.7432 115a 0.9273 10.98
97a -6.7432 116a 0.9944 3.65
98a -6.7312 108a 0.3014 2.89
98a -6.7312 109a 0.3513 3.55
98a -6.7312 113a 0.7742 5.49
98a -6.7312 115a 0.9273 2.59

75 singlet∆E (eV): 6.48Osc. strength : 2.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9036 107a 0.1104 1.98
96a -6.9036 108a 0.3014 1.39
97a -6.7432 108a 0.3014 3.01
97a -6.7432 109a 0.3513 1.19
98a -6.7312 108a 0.3014 3.72
99a -6.6173 107a 0.1104 1.09
99a -6.6173 110a 0.6276 2.21
99a -6.6173 112a 0.7185 1.33
99a -6.6173 115a 0.9273 1.89
100a -6.2240 111a 0.6838 3.39

76 singlet∆E (eV): 6.51Osc. strength : 1.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9036 107a 0.1104 4.36
96a -6.9036 108a 0.3014 2.49
96a -6.9036 109a 0.3513 16.92
97a -6.7432 109a 0.3513 2.1
98a -6.7312 109a 0.3513 2.69
99a -6.6173 108a 0.3014 7.57
99a -6.6173 109a 0.3513 6.33
99a -6.6173 110a 0.6276 1.06
99a -6.6173 111a 0.6838 7.38
99a -6.6173 112a 0.7185 3.68

77 singlet∆E (eV): 6.53Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9036 106a -0.1365 1.26
96a -6.9036 109a 0.3513 11.53
97a -6.7432 109a 0.3513 7.78
98a -6.7312 108a 0.3014 2.42
98a -6.7312 109a 0.3513 8.2
99a -6.6173 111a 0.6838 3.39
99a -6.6173 112a 0.7185 1.04
99a -6.6173 113a 0.7742 1.79
100a -6.2240 109a 0.3513 1.77
100a -6.2240 112a 0.7185 2.24

78 singlet∆E (eV): 6.55Osc. strength : 2.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9036 107a 0.1104 1.05
96a -6.9036 108a 0.3014 44.35
96a -6.9036 109a 0.3513 1.83
97a -6.7432 109a 0.3513 1.24
97a -6.7432 110a 0.6276 1.72
98a -6.7312 109a 0.3513 14.49
98a -6.7312 110a 0.6276 1.41
99a -6.6173 109a 0.3513 2.73
99a -6.6173 114a 0.8684 2.7
100a -6.2240 112a 0.7185 1.86

79 singlet∆E (eV): 6.56Osc. strength : 2.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.8457 103a -0.9560 1.36
93a -7.8457 104a -0.7231 88.15
93a -7.8457 105a -0.5854 6.48

80 singlet∆E (eV): 6.57Osc. strength : 4.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.8457 104a -0.7231 1.14
96a -6.9036 108a 0.3014 17.15
96a -6.9036 109a 0.3513 13.13
97a -6.7432 109a 0.3513 13.66
97a -6.7432 114a 0.8684 1.73
98a -6.7312 107a 0.1104 2
98a -6.7312 109a 0.3513 17.58
98a -6.7312 110a 0.6276 1.76
98a -6.7312 114a 0.8684 2.35
99a -6.6173 111a 0.6838 3.39

81 singlet∆E (eV): 6.58Osc. strength : 1.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9036 108a 0.3014 3.25
97a -6.7432 107a 0.1104 1.45
97a -6.7432 108a 0.3014 3.73
97a -6.7432 109a 0.3513 39.66
97a -6.7432 111a 0.6838 3.51
97a -6.7432 114a 0.8684 1.93
97a -6.7432 115a 0.9273 4.61
98a -6.7312 108a 0.3014 2.51
98a -6.7312 109a 0.3513 22.07
98a -6.7312 111a 0.6838 2.07

82 singlet∆E (eV): 6.62Osc. strength : 5.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4407 106a -0.1365 1.54
95a -7.2530 106a -0.1365 1.61
96a -6.9036 108a 0.3014 3.75
96a -6.9036 109a 0.3513 15.24
96a -6.9036 114a 0.8684 1.29
99a -6.6173 109a 0.3513 4.98
99a -6.6173 110a 0.6276 6
99a -6.6173 111a 0.6838 32.11
99a -6.6173 112a 0.7185 4.18
99a -6.6173 113a 0.7742 3.18

83 singlet∆E (eV): 6.62Osc. strength : 9.69E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3955 102a -1.1485 1.47
94a -7.4407 106a -0.1365 7.51
95a -7.2530 108a 0.3014 6.9
98a -6.7312 110a 0.6276 1.7
99a -6.6173 109a 0.3513 1.73
99a -6.6173 110a 0.6276 29.92
99a -6.6173 111a 0.6838 8.43
99a -6.6173 113a 0.7742 5.87
99a -6.6173 114a 0.8684 6.1
100a -6.2240 114a 0.8684 1.48

84 singlet∆E (eV): 6.67Osc. strength : 4.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5902 102a -1.1485 1.37
90a -8.4630 102a -1.1485 3.01
90a -8.4630 103a -0.9560 1.53
91a -8.3955 103a -0.9560 3.31
92a -8.3824 102a -1.1485 21.82
92a -8.3824 103a -0.9560 53.5
92a -8.3824 104a -0.7231 1.38
92a -8.3824 105a -0.5854 5.69

85 singlet∆E (eV): 6.70Osc. strength : 4.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3824 103a -0.9560 1.08
94a -7.4407 106a -0.1365 3.45
94a -7.4407 107a 0.1104 1.55
95a -7.2530 106a -0.1365 2.26
95a -7.2530 108a 0.3014 2.31
95a -7.2530 109a 0.3513 2.25
96a -6.9036 107a 0.1104 2.71
96a -6.9036 109a 0.3513 2.94
96a -6.9036 110a 0.6276 1.83
99a -6.6173 110a 0.6276 17.94

86 singlet∆E (eV): 6.72Osc. strength : 2.56E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 102a -1.1485 1.48
89a -8.5902 102a -1.1485 2.63
90a -8.4630 102a -1.1485 5.92
90a -8.4630 103a -0.9560 6.78
90a -8.4630 105a -0.5854 1.22
91a -8.3955 103a -0.9560 14.44
91a -8.3955 104a -0.7231 3.08
92a -8.3824 102a -1.1485 1.41
92a -8.3824 103a -0.9560 4.56
94a -7.4407 104a -0.7231 2.26

87 singlet∆E (eV): 6.74Osc. strength : 6.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5902 102a -1.1485 1.49
90a -8.4630 102a -1.1485 6.72
90a -8.4630 103a -0.9560 10.78
90a -8.4630 105a -0.5854 1.32
93a -7.8457 104a -0.7231 4.3
93a -7.8457 105a -0.5854 63.37
99a -6.6173 112a 0.7185 2.56

88 singlet∆E (eV): 6.74Osc. strength : 6.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 102a -1.1485 4.15
89a -8.5902 102a -1.1485 5.89
89a -8.5902 103a -0.9560 1.76
90a -8.4630 102a -1.1485 14.23
90a -8.4630 103a -0.9560 16.19
90a -8.4630 105a -0.5854 1.25
91a -8.3955 102a -1.1485 2.95
91a -8.3955 103a -0.9560 1.43
93a -7.8457 104a -0.7231 2.18
93a -7.8457 105a -0.5854 26.83

89 singlet∆E (eV): 6.75Osc. strength : 1.92E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 102a -1.1485 12.37
89a -8.5902 102a -1.1485 18.36
89a -8.5902 103a -0.9560 1.2
90a -8.4630 102a -1.1485 1.9
91a -8.3955 102a -1.1485 5.54
91a -8.3955 103a -0.9560 6.17
91a -8.3955 104a -0.7231 3.95
92a -8.3824 103a -0.9560 1.95
94a -7.4407 104a -0.7231 1.62
94a -7.4407 106a -0.1365 3

90 singlet∆E (eV): 6.77Osc. strength : 2.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 102a -1.1485 13.52
88a -8.6244 103a -0.9560 2.52
89a -8.5902 102a -1.1485 10.98
90a -8.4630 102a -1.1485 1.75
90a -8.4630 103a -0.9560 20.8
90a -8.4630 105a -0.5854 1.67
91a -8.3955 102a -1.1485 4.46
91a -8.3955 103a -0.9560 6.01
91a -8.3955 104a -0.7231 2.17
94a -7.4407 106a -0.1365 1.35

91 singlet∆E (eV): 6.78Osc. strength : 5.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4630 103a -0.9560 6.34
91a -8.3955 103a -0.9560 13.19
91a -8.3955 104a -0.7231 3.49
95a -7.2530 107a 0.1104 4.29
95a -7.2530 108a 0.3014 1.02
97a -6.7432 107a 0.1104 1.33
97a -6.7432 108a 0.3014 10.77
97a -6.7432 110a 0.6276 1.54
97a -6.7432 111a 0.6838 1.79
97a -6.7432 112a 0.7185 3.74

92 singlet∆E (eV): 6.79Osc. strength : 5.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 102a -1.1485 1.88
89a -8.5902 102a -1.1485 1.52
91a -8.3955 104a -0.7231 1.05
96a -6.9036 107a 0.1104 1.16
96a -6.9036 108a 0.3014 2.1
96a -6.9036 110a 0.6276 4.42
97a -6.7432 110a 0.6276 14.84
97a -6.7432 111a 0.6838 1.13
97a -6.7432 113a 0.7742 6.16
98a -6.7312 107a 0.1104 1.03

93 singlet∆E (eV): 6.80Osc. strength : 2.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 102a -1.1485 1.21
91a -8.3955 103a -0.9560 2.82
91a -8.3955 104a -0.7231 1.33
94a -7.4407 106a -0.1365 13.57
95a -7.2530 107a 0.1104 26.37
97a -6.7432 108a 0.3014 2.37
97a -6.7432 110a 0.6276 2.06
97a -6.7432 112a 0.7185 2.05
97a -6.7432 113a 0.7742 1.58
98a -6.7312 110a 0.6276 2.11

94 singlet∆E (eV): 6.80Osc. strength : 7.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 102a -1.1485 5.02
89a -8.5902 102a -1.1485 2.63
91a -8.3955 103a -0.9560 10.59
91a -8.3955 104a -0.7231 2.12
94a -7.4407 106a -0.1365 2.83
95a -7.2530 107a 0.1104 6.09
96a -6.9036 108a 0.3014 2.53
97a -6.7432 110a 0.6276 1.73
98a -6.7312 108a 0.3014 1.14
98a -6.7312 111a 0.6838 2.97

95 singlet∆E (eV): 6.81Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4407 106a -0.1365 2.62
94a -7.4407 107a 0.1104 1.59
95a -7.2530 106a -0.1365 1.24
95a -7.2530 107a 0.1104 10.75
96a -6.9036 107a 0.1104 1.04
96a -6.9036 110a 0.6276 3.92
96a -6.9036 111a 0.6838 1.68
97a -6.7432 108a 0.3014 1.03
97a -6.7432 109a 0.3513 1.2
97a -6.7432 111a 0.6838 7.23

96 singlet∆E (eV): 6.82Osc. strength : 2.48E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 102a -1.1485 32.9
89a -8.5902 102a -1.1485 18.47
91a -8.3955 103a -0.9560 7.63
92a -8.3824 102a -1.1485 1.31
94a -7.4407 104a -0.7231 1.65
95a -7.2530 105a -0.5854 1.28
99a -6.6173 110a 0.6276 1.79
99a -6.6173 111a 0.6838 1.07
99a -6.6173 112a 0.7185 2.83
99a -6.6173 113a 0.7742 1.54

97 singlet∆E (eV): 6.85Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4407 107a 0.1104 10.49
95a -7.2530 106a -0.1365 2.1
95a -7.2530 109a 0.3513 2.69
96a -6.9036 110a 0.6276 1.74
96a -6.9036 112a 0.7185 4.26
97a -6.7432 110a 0.6276 5.86
97a -6.7432 112a 0.7185 1.34
98a -6.7312 109a 0.3513 1.92
98a -6.7312 110a 0.6276 5.77
98a -6.7312 111a 0.6838 9.71

98 singlet∆E (eV): 6.87Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9036 112a 0.7185 4.96
96a -6.9036 114a 0.8684 1.3
97a -6.7432 107a 0.1104 3.14
97a -6.7432 110a 0.6276 10.53
97a -6.7432 111a 0.6838 15.64
97a -6.7432 113a 0.7742 2.04
97a -6.7432 115a 0.9273 1.64
97a -6.7432 116a 0.9944 4.39
97a -6.7432 117a 1.0601 1.78
97a -6.7432 118a 1.2753 1.21

99 singlet∆E (eV): 6.87Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3955 103a -0.9560 1.04
91a -8.3955 104a -0.7231 1.49
94a -7.4407 107a 0.1104 3.96
94a -7.4407 108a 0.3014 1.59
95a -7.2530 107a 0.1104 1.5
95a -7.2530 108a 0.3014 6.15
95a -7.2530 110a 0.6276 1.17
96a -6.9036 112a 0.7185 2.41
96a -6.9036 113a 0.7742 1.47
97a -6.7432 107a 0.1104 1.73

100 singlet∆E (eV): 6.88Osc. strength : 7.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3955 103a -0.9560 1.91
94a -7.4407 107a 0.1104 15.44
94a -7.4407 108a 0.3014 1.24
95a -7.2530 106a -0.1365 2.73
95a -7.2530 109a 0.3513 1.86
95a -7.2530 113a 0.7742 1.02
96a -6.9036 110a 0.6276 3.35
96a -6.9036 112a 0.7185 5.3
97a -6.7432 110a 0.6276 3.32
97a -6.7432 111a 0.6838 13.08

101 singlet∆E (eV): 6.89Osc. strength : 3.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5902 103a -0.9560 2.04
91a -8.3955 104a -0.7231 4.21
94a -7.4407 108a 0.3014 2.49
95a -7.2530 107a 0.1104 1.07
95a -7.2530 108a 0.3014 31.43
95a -7.2530 109a 0.3513 7.94
95a -7.2530 110a 0.6276 1.37
96a -6.9036 114a 0.8684 1.11
97a -6.7432 110a 0.6276 2.16
97a -6.7432 111a 0.6838 1.88

102 singlet∆E (eV): 6.89Osc. strength : 1.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5902 103a -0.9560 1.82
95a -7.2530 108a 0.3014 1.73
95a -7.2530 115a 0.9273 1.48
96a -6.9036 112a 0.7185 3.81
96a -6.9036 114a 0.8684 1.09
97a -6.7432 111a 0.6838 6.21
97a -6.7432 113a 0.7742 1.6
97a -6.7432 116a 0.9944 1.01
98a -6.7312 110a 0.6276 1.29
99a -6.6173 113a 0.7742 10.18

103 singlet∆E (eV): 6.90Osc. strength : 8.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3955 104a -0.7231 4.47
95a -7.2530 108a 0.3014 1.08
96a -6.9036 110a 0.6276 3.27
96a -6.9036 112a 0.7185 2.02
97a -6.7432 109a 0.3513 8.83
97a -6.7432 110a 0.6276 2.25
97a -6.7432 112a 0.7185 14.14
97a -6.7432 113a 0.7742 3.1
97a -6.7432 114a 0.8684 5.34
97a -6.7432 115a 0.9273 3.21

104 singlet∆E (eV): 6.90Osc. strength : 4.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 103a -0.9560 1.07
89a -8.5902 102a -1.1485 2.46
89a -8.5902 103a -0.9560 1.5
90a -8.4630 104a -0.7231 1.39
91a -8.3955 103a -0.9560 6.08
91a -8.3955 104a -0.7231 28.99
92a -8.3824 103a -0.9560 1.2
92a -8.3824 104a -0.7231 18.23
92a -8.3824 105a -0.5854 12.87
97a -6.7432 111a 0.6838 1.82

105 singlet∆E (eV): 6.91Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5902 103a -0.9560 1.42
92a -8.3824 104a -0.7231 10.09
92a -8.3824 105a -0.5854 5.74
94a -7.4407 107a 0.1104 2.72
94a -7.4407 108a 0.3014 8.8
94a -7.4407 109a 0.3513 1.18
95a -7.2530 108a 0.3014 1.55
95a -7.2530 110a 0.6276 2.33
96a -6.9036 111a 0.6838 2.52
96a -6.9036 113a 0.7742 2.25

106 singlet∆E (eV): 6.91Osc. strength : 8.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5902 103a -0.9560 5.36
91a -8.3955 104a -0.7231 3.91
92a -8.3824 104a -0.7231 4.07
92a -8.3824 105a -0.5854 2.34
94a -7.4407 107a 0.1104 3.97
95a -7.2530 107a 0.1104 2.11
95a -7.2530 108a 0.3014 5.1
95a -7.2530 115a 0.9273 2.66
96a -6.9036 110a 0.6276 4.24
96a -6.9036 111a 0.6838 3.05

107 singlet∆E (eV): 6.92Osc. strength : 8.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5902 102a -1.1485 1.54
89a -8.5902 103a -0.9560 11.23
91a -8.3955 103a -0.9560 4.23
91a -8.3955 104a -0.7231 14.41
92a -8.3824 104a -0.7231 12.5
92a -8.3824 105a -0.5854 6.68
94a -7.4407 108a 0.3014 2.95
94a -7.4407 109a 0.3513 1.03
95a -7.2530 108a 0.3014 5.81
95a -7.2530 110a 0.6276 1.11

108 singlet∆E (eV): 6.93Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3955 104a -0.7231 7.16
92a -8.3824 104a -0.7231 1.24
94a -7.4407 107a 0.1104 23.31
95a -7.2530 106a -0.1365 2.45
95a -7.2530 116a 0.9944 1.14
96a -6.9036 110a 0.6276 26.61
96a -6.9036 112a 0.7185 1.84
96a -6.9036 113a 0.7742 1.47
96a -6.9036 116a 0.9944 1.48
97a -6.7432 111a 0.6838 1.19

109 singlet∆E (eV): 6.94Osc. strength : 7.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 102a -1.1485 4.22
88a -8.6244 103a -0.9560 4.92
89a -8.5902 102a -1.1485 1.93
89a -8.5902 103a -0.9560 31.66
89a -8.5902 104a -0.7231 2.1
91a -8.3955 102a -1.1485 2.13
91a -8.3955 104a -0.7231 2.66
92a -8.3824 104a -0.7231 4.56
92a -8.3824 105a -0.5854 2.49
98a -6.7312 112a 0.7185 1.77

110 singlet∆E (eV): 6.96Osc. strength : 3.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 103a -0.9560 1.13
89a -8.5902 103a -0.9560 5.71
94a -7.4407 107a 0.1104 3.08
94a -7.4407 108a 0.3014 14.58
95a -7.2530 108a 0.3014 7.49
95a -7.2530 113a 0.7742 2.08
96a -6.9036 110a 0.6276 1.27
96a -6.9036 111a 0.6838 7.67
96a -6.9036 112a 0.7185 2.36
96a -6.9036 114a 0.8684 2.05

111 singlet∆E (eV): 6.97Osc. strength : 6.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 102a -1.1485 1.27
88a -8.6244 103a -0.9560 4.19
89a -8.5902 103a -0.9560 2.7
96a -6.9036 110a 0.6276 5.68
97a -6.7432 113a 0.7742 3.44
98a -6.7312 111a 0.6838 2.58
98a -6.7312 112a 0.7185 2.1
98a -6.7312 113a 0.7742 2.7
98a -6.7312 116a 0.9944 1.45
99a -6.6173 114a 0.8684 1.05

112 singlet∆E (eV): 6.98Osc. strength : 2.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 103a -0.9560 8.52
88a -8.6244 104a -0.7231 2.3
89a -8.5902 103a -0.9560 1.48
91a -8.3955 105a -0.5854 3.56
94a -7.4407 108a 0.3014 11.38
95a -7.2530 110a 0.6276 2.07
96a -6.9036 111a 0.6838 1.75
97a -6.7432 111a 0.6838 2.41
97a -6.7432 112a 0.7185 4.94
97a -6.7432 113a 0.7742 2.61

113 singlet∆E (eV): 6.99Osc. strength : 6.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 103a -0.9560 19.88
88a -8.6244 104a -0.7231 3.08
89a -8.5902 103a -0.9560 6.86
89a -8.5902 104a -0.7231 2.98
90a -8.4630 103a -0.9560 1.07
90a -8.4630 104a -0.7231 1.41
91a -8.3955 104a -0.7231 2.95
94a -7.4407 108a 0.3014 1.37
95a -7.2530 109a 0.3513 1.28
96a -6.9036 112a 0.7185 1.3

114 singlet∆E (eV): 6.99Osc. strength : 3.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 103a -0.9560 19.47
88a -8.6244 104a -0.7231 3.42
90a -8.4630 104a -0.7231 1.68
91a -8.3955 105a -0.5854 2.34
93a -7.8457 106a -0.1365 1.08
93a -7.8457 109a 0.3513 1.01
94a -7.4407 108a 0.3014 2.62
95a -7.2530 109a 0.3513 1.55
96a -6.9036 110a 0.6276 2.89
96a -6.9036 111a 0.6838 4.31

115 singlet∆E (eV): 7.01Osc. strength : 3.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 103a -0.9560 2.68
89a -8.5902 105a -0.5854 1.02
90a -8.4630 103a -0.9560 1.64
90a -8.4630 104a -0.7231 5.89
90a -8.4630 105a -0.5854 10.32
91a -8.3955 105a -0.5854 11.14
93a -7.8457 106a -0.1365 2.97
93a -7.8457 109a 0.3513 2.29
94a -7.4407 108a 0.3014 2.02
96a -6.9036 111a 0.6838 18.11

116 singlet∆E (eV): 7.02Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4630 104a -0.7231 3.74
90a -8.4630 105a -0.5854 5.66
93a -7.8457 106a -0.1365 24.9
93a -7.8457 107a 0.1104 3.83
93a -7.8457 108a 0.3014 7.25
93a -7.8457 109a 0.3513 21.91
93a -7.8457 110a 0.6276 1.93
93a -7.8457 113a 0.7742 1.21
93a -7.8457 114a 0.8684 1.2
94a -7.4407 109a 0.3513 2.13

117 singlet∆E (eV): 7.02Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 103a -0.9560 3.05
90a -8.4630 104a -0.7231 9.73
90a -8.4630 105a -0.5854 16.37
93a -7.8457 106a -0.1365 3.94
93a -7.8457 108a 0.3014 1.14
93a -7.8457 109a 0.3513 3.49
95a -7.2530 109a 0.3513 1.24
96a -6.9036 111a 0.6838 1.1
97a -6.7432 111a 0.6838 8.03
97a -6.7432 112a 0.7185 4.04

118 singlet∆E (eV): 7.02Osc. strength : 7.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 103a -0.9560 4.54
88a -8.6244 104a -0.7231 1.79
90a -8.4630 103a -0.9560 1.6
90a -8.4630 104a -0.7231 8.89
90a -8.4630 105a -0.5854 22.06
91a -8.3955 105a -0.5854 3.52
96a -6.9036 111a 0.6838 11.3
96a -6.9036 114a 0.8684 3.18
97a -6.7432 111a 0.6838 4.54
97a -6.7432 112a 0.7185 2.63

119 singlet∆E (eV): 7.04Osc. strength : 5.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 103a -0.9560 4.62
89a -8.5902 104a -0.7231 1.09
91a -8.3955 105a -0.5854 30.26
95a -7.2530 108a 0.3014 1.43
95a -7.2530 109a 0.3513 4.23
96a -6.9036 110a 0.6276 4.5
96a -6.9036 111a 0.6838 8.4
96a -6.9036 112a 0.7185 7.56
97a -6.7432 111a 0.6838 1.16
97a -6.7432 117a 1.0601 4.78

120 singlet∆E (eV): 7.04Osc. strength : 9.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 103a -0.9560 2.15
89a -8.5902 103a -0.9560 1.22
93a -7.8457 106a -0.1365 1.52
94a -7.4407 107a 0.1104 1.53
95a -7.2530 108a 0.3014 1.34
95a -7.2530 109a 0.3513 16.9
96a -6.9036 111a 0.6838 2.33
96a -6.9036 112a 0.7185 21.09
96a -6.9036 113a 0.7742 5.19
97a -6.7432 110a 0.6276 2.03

121 singlet∆E (eV): 7.05Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5902 103a -0.9560 1.47
89a -8.5902 104a -0.7231 21.63
90a -8.4630 105a -0.5854 1.02
91a -8.3955 104a -0.7231 1.16
91a -8.3955 105a -0.5854 13.5
93a -7.8457 106a -0.1365 2.05
93a -7.8457 109a 0.3513 1.5
94a -7.4407 107a 0.1104 1.43
94a -7.4407 108a 0.3014 1.14
94a -7.4407 109a 0.3513 2

122 singlet∆E (eV): 7.07Osc. strength : 9.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 103a -0.9560 2.01
89a -8.5902 103a -0.9560 2.81
89a -8.5902 104a -0.7231 43.84
89a -8.5902 105a -0.5854 1.63
90a -8.4630 104a -0.7231 1.12
90a -8.4630 105a -0.5854 2.15
91a -8.3955 105a -0.5854 14.65
94a -7.4407 107a 0.1104 1.5
95a -7.2530 109a 0.3513 13.51
97a -6.7432 117a 1.0601 1.04

123 singlet∆E (eV): 7.07Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3955 105a -0.5854 1.08
95a -7.2530 109a 0.3513 2.32
96a -6.9036 113a 0.7742 1.28
97a -6.7432 110a 0.6276 2.82
97a -6.7432 112a 0.7185 1.21
97a -6.7432 113a 0.7742 2.2
97a -6.7432 114a 0.8684 1.88
97a -6.7432 117a 1.0601 24.71
97a -6.7432 119a 1.2959 3.03
97a -6.7432 121a 1.5334 2.43

124 singlet∆E (eV): 7.09Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3955 105a -0.5854 1.09
95a -7.2530 109a 0.3513 3.39
96a -6.9036 110a 0.6276 2.33
96a -6.9036 113a 0.7742 2.76
96a -6.9036 114a 0.8684 9.76
96a -6.9036 115a 0.9273 2.71
97a -6.7432 114a 0.8684 8.1
97a -6.7432 115a 0.9273 1.77
97a -6.7432 117a 1.0601 12.03
98a -6.7312 111a 0.6838 1.61

125 singlet∆E (eV): 7.10Osc. strength : 3.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4407 108a 0.3014 3.84
96a -6.9036 111a 0.6838 4.09
96a -6.9036 113a 0.7742 18.18
96a -6.9036 114a 0.8684 11.49
96a -6.9036 116a 0.9944 1.84
96a -6.9036 117a 1.0601 1.43
97a -6.7432 112a 0.7185 2.93
97a -6.7432 114a 0.8684 3.68
97a -6.7432 117a 1.0601 10.48
98a -6.7312 110a 0.6276 1.05

126 singlet∆E (eV): 7.11Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 103a -0.9560 2.23
88a -8.6244 104a -0.7231 21.13
89a -8.5902 104a -0.7231 1.01
91a -8.3955 105a -0.5854 2.03
94a -7.4407 109a 0.3513 1.88
96a -6.9036 110a 0.6276 1.13
96a -6.9036 112a 0.7185 2.16
96a -6.9036 114a 0.8684 4.61
96a -6.9036 115a 0.9273 1.7
96a -6.9036 116a 0.9944 1.38

127 singlet∆E (eV): 7.11Osc. strength : 4.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 103a -0.9560 3.25
88a -8.6244 104a -0.7231 39.39
91a -8.3955 105a -0.5854 4.58
94a -7.4407 109a 0.3513 1.82
97a -6.7432 110a 0.6276 2.43
97a -6.7432 111a 0.6838 1.11
97a -6.7432 112a 0.7185 4.7
97a -6.7432 114a 0.8684 9.86
98a -6.7312 112a 0.7185 3.29
98a -6.7312 114a 0.8684 11.77

128 singlet∆E (eV): 7.11Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 104a -0.7231 8.15
94a -7.4407 108a 0.3014 2.73
96a -6.9036 110a 0.6276 3.45
96a -6.9036 112a 0.7185 9.08
96a -6.9036 113a 0.7742 17.09
96a -6.9036 115a 0.9273 1.91
97a -6.7432 109a 0.3513 1.09
97a -6.7432 112a 0.7185 6.81
97a -6.7432 114a 0.8684 4.44
97a -6.7432 117a 1.0601 13.25

129 singlet∆E (eV): 7.14Osc. strength : 2.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 104a -0.7231 3.95
94a -7.4407 108a 0.3014 2.03
94a -7.4407 109a 0.3513 1.52
95a -7.2530 109a 0.3513 1.23
96a -6.9036 110a 0.6276 3.96
96a -6.9036 113a 0.7742 15.48
96a -6.9036 114a 0.8684 2.74
96a -6.9036 116a 0.9944 2.34
99a -6.6173 116a 0.9944 3.48
99a -6.6173 118a 1.2753 8.94

130 singlet∆E (eV): 7.15Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 104a -0.7231 2.23
89a -8.5902 104a -0.7231 8.21
94a -7.4407 109a 0.3513 35.77
94a -7.4407 112a 0.7185 1.46
94a -7.4407 114a 0.8684 1.04
95a -7.2530 107a 0.1104 1.12
95a -7.2530 110a 0.6276 5.69
95a -7.2530 111a 0.6838 1.91
96a -6.9036 113a 0.7742 3.51
97a -6.7432 114a 0.8684 1.73

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4407 109a 0.3513 6.3
95a -7.2530 110a 0.6276 1.37
96a -6.9036 112a 0.7185 2.64
96a -6.9036 113a 0.7742 2.87
96a -6.9036 114a 0.8684 13.29
96a -6.9036 115a 0.9273 1.76
97a -6.7432 110a 0.6276 2.5
97a -6.7432 113a 0.7742 3.01
97a -6.7432 114a 0.8684 11.98
97a -6.7432 115a 0.9273 3.64

132 singlet∆E (eV): 7.20Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 105a -0.5854 2.59
89a -8.5902 105a -0.5854 1.69
94a -7.4407 109a 0.3513 6.23
94a -7.4407 112a 0.7185 1.24
95a -7.2530 111a 0.6838 2.02
96a -6.9036 109a 0.3513 1.11
96a -6.9036 114a 0.8684 1.21
96a -6.9036 115a 0.9273 5.46
96a -6.9036 116a 0.9944 11.04
96a -6.9036 117a 1.0601 1.06

133 singlet∆E (eV): 7.20Osc. strength : 5.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 104a -0.7231 3.41
88a -8.6244 105a -0.5854 19.5
89a -8.5902 104a -0.7231 1.92
89a -8.5902 105a -0.5854 59.72
91a -8.3955 104a -0.7231 1.07
100a -6.2240 121a 1.5334 2.62

134 singlet∆E (eV): 7.22Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 105a -0.5854 40.09
89a -8.5902 104a -0.7231 1.56
89a -8.5902 105a -0.5854 20.93
90a -8.4630 105a -0.5854 3.81
94a -7.4407 108a 0.3014 2.26
95a -7.2530 112a 0.7185 1.37
99a -6.6173 117a 1.0601 1.44
99a -6.6173 118a 1.2753 1.57
99a -6.6173 119a 1.2959 3.07
100a -6.2240 121a 1.5334 2.1

135 singlet∆E (eV): 7.23Osc. strength : 8.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 105a -0.5854 25.35
89a -8.5902 105a -0.5854 2.71
90a -8.4630 105a -0.5854 1.58
93a -7.8457 106a -0.1365 1.57
94a -7.4407 108a 0.3014 5.46
94a -7.4407 109a 0.3513 6.37
95a -7.2530 112a 0.7185 1.76
95a -7.2530 113a 0.7742 1.46
96a -6.9036 113a 0.7742 1.46
99a -6.6173 116a 0.9944 1.94

136 singlet∆E (eV): 7.26Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4407 108a 0.3014 6.18
94a -7.4407 111a 0.6838 3.97
95a -7.2530 110a 0.6276 11.3
95a -7.2530 111a 0.6838 13.23
95a -7.2530 112a 0.7185 2.56
96a -6.9036 115a 0.9273 3.02
96a -6.9036 116a 0.9944 1.54
97a -6.7432 116a 0.9944 1.38
98a -6.7312 115a 0.9273 1.28
98a -6.7312 118a 1.2753 1.76

137 singlet∆E (eV): 7.27Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3955 106a -0.1365 1.41
94a -7.4407 110a 0.6276 1.49
94a -7.4407 113a 0.7742 2.35
95a -7.2530 108a 0.3014 1.53
95a -7.2530 111a 0.6838 42.38
95a -7.2530 112a 0.7185 11.61
95a -7.2530 113a 0.7742 6.27
95a -7.2530 114a 0.8684 3.08
95a -7.2530 115a 0.9273 1.14
96a -6.9036 117a 1.0601 2.71

138 singlet∆E (eV): 7.28Osc. strength : 5.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3824 106a -0.1365 1.07
95a -7.2530 114a 0.8684 1.42
95a -7.2530 116a 0.9944 1.01
96a -6.9036 114a 0.8684 1.66
96a -6.9036 115a 0.9273 2.23
96a -6.9036 117a 1.0601 1.24
96a -6.9036 118a 1.2753 1.03
97a -6.7432 111a 0.6838 2.1
97a -6.7432 112a 0.7185 3.35
97a -6.7432 114a 0.8684 5.27

139 singlet∆E (eV): 7.29Osc. strength : 6.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.8457 106a -0.1365 10.7
93a -7.8457 108a 0.3014 14.72
93a -7.8457 111a 0.6838 12.47
93a -7.8457 112a 0.7185 4.88
96a -6.9036 113a 0.7742 1.01
96a -6.9036 115a 0.9273 2.64
96a -6.9036 117a 1.0601 1.62
97a -6.7432 113a 0.7742 1.06
97a -6.7432 114a 0.8684 2.08
97a -6.7432 115a 0.9273 10.87

140 singlet∆E (eV): 7.29Osc. strength : 7.92E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.8457 106a -0.1365 10.74
93a -7.8457 108a 0.3014 12.65
93a -7.8457 111a 0.6838 10.66
93a -7.8457 112a 0.7185 4.12
96a -6.9036 115a 0.9273 2.76
97a -6.7432 114a 0.8684 3.85
97a -6.7432 115a 0.9273 14.23
98a -6.7312 112a 0.7185 1.02
98a -6.7312 115a 0.9273 1.4
98a -6.7312 116a 0.9944 12.91

141 singlet∆E (eV): 7.31Osc. strength : 2.86E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4407 107a 0.1104 1.27
94a -7.4407 109a 0.3513 1.54
94a -7.4407 110a 0.6276 3.23
94a -7.4407 111a 0.6838 2.56
95a -7.2530 108a 0.3014 1.42
95a -7.2530 110a 0.6276 20.63
95a -7.2530 112a 0.7185 4.71
95a -7.2530 113a 0.7742 6.42
96a -6.9036 111a 0.6838 1.08
96a -6.9036 115a 0.9273 5.41

142 singlet∆E (eV): 7.32Osc. strength : 5.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.2530 110a 0.6276 3.13
95a -7.2530 112a 0.7185 7.32
95a -7.2530 114a 0.8684 2.64
96a -6.9036 115a 0.9273 1.03
96a -6.9036 116a 0.9944 4.63
97a -6.7432 113a 0.7742 1.2
97a -6.7432 115a 0.9273 1.89
97a -6.7432 116a 0.9944 7.46
98a -6.7312 115a 0.9273 10.93
98a -6.7312 116a 0.9944 2.65

143 singlet∆E (eV): 7.33Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4407 109a 0.3513 1.13
94a -7.4407 111a 0.6838 1.29
94a -7.4407 114a 0.8684 1.16
95a -7.2530 111a 0.6838 1.61
95a -7.2530 114a 0.8684 1.8
95a -7.2530 116a 0.9944 1.22
96a -6.9036 112a 0.7185 1.21
96a -6.9036 116a 0.9944 1.7
96a -6.9036 117a 1.0601 37.42
96a -6.9036 118a 1.2753 2.63

144 singlet∆E (eV): 7.34Osc. strength : 8.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4407 108a 0.3014 2.12
94a -7.4407 109a 0.3513 1.72
94a -7.4407 111a 0.6838 1.62
94a -7.4407 113a 0.7742 1.2
95a -7.2530 110a 0.6276 1.21
95a -7.2530 112a 0.7185 2.59
95a -7.2530 115a 0.9273 2.07
96a -6.9036 114a 0.8684 1.52
96a -6.9036 115a 0.9273 4.22
96a -6.9036 116a 0.9944 5.5

145 singlet∆E (eV): 7.36Osc. strength : 6.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.8457 106a -0.1365 26.73
93a -7.8457 108a 0.3014 2.65
93a -7.8457 109a 0.3513 24.21
93a -7.8457 111a 0.6838 6.33
93a -7.8457 113a 0.7742 3.22
93a -7.8457 114a 0.8684 6.93
93a -7.8457 115a 0.9273 2.42
94a -7.4407 114a 0.8684 1.34
95a -7.2530 110a 0.6276 2.71
96a -6.9036 117a 1.0601 1.44

146 singlet∆E (eV): 7.36Osc. strength : 2.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3824 106a -0.1365 1.72
93a -7.8457 106a -0.1365 3.75
93a -7.8457 109a 0.3513 3.92
93a -7.8457 114a 0.8684 1.12
94a -7.4407 109a 0.3513 1.05
94a -7.4407 110a 0.6276 2.47
94a -7.4407 114a 0.8684 1.69
94a -7.4407 115a 0.9273 1.17
95a -7.2530 110a 0.6276 2.05
95a -7.2530 111a 0.6838 1.58

147 singlet∆E (eV): 7.37Osc. strength : 2.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3824 106a -0.1365 27.92
92a -8.3824 107a 0.1104 1.54
92a -8.3824 108a 0.3014 3.36
94a -7.4407 111a 0.6838 4.93
94a -7.4407 115a 0.9273 1.05
95a -7.2530 113a 0.7742 8.04
95a -7.2530 115a 0.9273 2.29
96a -6.9036 113a 0.7742 1.71
96a -6.9036 115a 0.9273 3.67
96a -6.9036 116a 0.9944 3.32

148 singlet∆E (eV): 7.38Osc. strength : 2.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3824 106a -0.1365 7.09
95a -7.2530 110a 0.6276 1.02
95a -7.2530 114a 0.8684 1.15
95a -7.2530 116a 0.9944 1.25
96a -6.9036 110a 0.6276 1.2
96a -6.9036 113a 0.7742 5.14
96a -6.9036 115a 0.9273 14.12
96a -6.9036 116a 0.9944 9.35
96a -6.9036 120a 1.3544 1.04
97a -6.7432 115a 0.9273 3.31

149 singlet∆E (eV): 7.39Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5902 106a -0.1365 1.15
92a -8.3824 106a -0.1365 1.92
94a -7.4407 108a 0.3014 1.05
94a -7.4407 110a 0.6276 5.47
94a -7.4407 111a 0.6838 18.54
94a -7.4407 112a 0.7185 1.69
94a -7.4407 115a 0.9273 1.35
95a -7.2530 113a 0.7742 7.79
95a -7.2530 114a 0.8684 2.09
95a -7.2530 116a 0.9944 1.71

150 singlet∆E (eV): 7.40Osc. strength : 5.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3824 106a -0.1365 16.72
92a -8.3824 108a 0.3014 2.11
94a -7.4407 108a 0.3014 1.8
94a -7.4407 109a 0.3513 3.33
94a -7.4407 110a 0.6276 1.56
94a -7.4407 115a 0.9273 1.77
95a -7.2530 110a 0.6276 4.49
95a -7.2530 112a 0.7185 5.24
95a -7.2530 113a 0.7742 3.81
95a -7.2530 115a 0.9273 6.46

151 singlet∆E (eV): 7.40Osc. strength : 2.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3824 106a -0.1365 2.61
94a -7.4407 115a 0.9273 2.19
95a -7.2530 113a 0.7742 2.31
95a -7.2530 115a 0.9273 3.94
95a -7.2530 116a 0.9944 4.2
96a -6.9036 110a 0.6276 1.13
96a -6.9036 115a 0.9273 4.27
96a -6.9036 116a 0.9944 9.91
96a -6.9036 120a 1.3544 2.51
97a -6.7432 118a 1.2753 6.97

152 singlet∆E (eV): 7.41Osc. strength : 9.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3824 106a -0.1365 8.77
94a -7.4407 108a 0.3014 1.48
94a -7.4407 109a 0.3513 1.94
94a -7.4407 111a 0.6838 4.58
94a -7.4407 115a 0.9273 1.06
94a -7.4407 117a 1.0601 1.45
95a -7.2530 110a 0.6276 10.07
95a -7.2530 111a 0.6838 3.7
95a -7.2530 112a 0.7185 16.21
96a -6.9036 113a 0.7742 1.01

153 singlet∆E (eV): 7.43Osc. strength : 6.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5902 107a 0.1104 1.49
91a -8.3955 106a -0.1365 14.97
92a -8.3824 106a -0.1365 1.43
94a -7.4407 112a 0.7185 1.34
94a -7.4407 113a 0.7742 2.66
95a -7.2530 108a 0.3014 1.18
95a -7.2530 110a 0.6276 1.17
95a -7.2530 111a 0.6838 1.53
95a -7.2530 112a 0.7185 1.64
95a -7.2530 115a 0.9273 6.34

154 singlet∆E (eV): 7.44Osc. strength : 1.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3955 106a -0.1365 9.33
92a -8.3824 106a -0.1365 1.85
94a -7.4407 110a 0.6276 1.63
94a -7.4407 111a 0.6838 3.45
95a -7.2530 111a 0.6838 1.22
95a -7.2530 114a 0.8684 2.96
97a -6.7432 113a 0.7742 1.75
97a -6.7432 114a 0.8684 2.58
97a -6.7432 119a 1.2959 2.7
97a -6.7432 120a 1.3544 3.53

155 singlet∆E (eV): 7.44Osc. strength : 1.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 106a -0.1365 1.93
88a -8.6244 107a 0.1104 1.75
89a -8.5902 107a 0.1104 2.65
91a -8.3955 106a -0.1365 34.01
91a -8.3955 107a 0.1104 1.05
93a -7.8457 107a 0.1104 3.64
93a -7.8457 109a 0.3513 1.4
94a -7.4407 110a 0.6276 4.05
94a -7.4407 112a 0.7185 1.16
95a -7.2530 108a 0.3014 1.51

156 singlet∆E (eV): 7.45Osc. strength : 2.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3824 106a -0.1365 1.03
93a -7.8457 107a 0.1104 1.17
94a -7.4407 112a 0.7185 1.3
95a -7.2530 111a 0.6838 1.62
95a -7.2530 117a 1.0601 7.26
96a -6.9036 115a 0.9273 1.4
96a -6.9036 116a 0.9944 4.96
96a -6.9036 120a 1.3544 2
97a -6.7432 116a 0.9944 1.06
97a -6.7432 117a 1.0601 1.55

157 singlet∆E (eV): 7.45Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3955 106a -0.1365 1.33
93a -7.8457 107a 0.1104 49.44
93a -7.8457 108a 0.3014 2.27
93a -7.8457 109a 0.3513 3.98
93a -7.8457 110a 0.6276 6.72
93a -7.8457 112a 0.7185 4.78
93a -7.8457 114a 0.8684 1.06
94a -7.4407 110a 0.6276 3.09
95a -7.2530 112a 0.7185 1.72
95a -7.2530 116a 0.9944 1.62

158 singlet∆E (eV): 7.46Osc. strength : 6.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.8457 107a 0.1104 6.92
94a -7.4407 109a 0.3513 1.05
94a -7.4407 111a 0.6838 12.72
94a -7.4407 112a 0.7185 3.05
94a -7.4407 116a 0.9944 2.71
95a -7.2530 109a 0.3513 1.04
95a -7.2530 111a 0.6838 4.88
95a -7.2530 113a 0.7742 7.59
95a -7.2530 114a 0.8684 2.29
95a -7.2530 116a 0.9944 2.02

159 singlet∆E (eV): 7.46Osc. strength : 9.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4630 106a -0.1365 1.39
91a -8.3955 106a -0.1365 5.99
93a -7.8457 107a 0.1104 4.53
94a -7.4407 110a 0.6276 13.15
94a -7.4407 111a 0.6838 5.3
94a -7.4407 116a 0.9944 2.99
95a -7.2530 111a 0.6838 4.08
95a -7.2530 113a 0.7742 12.85
95a -7.2530 114a 0.8684 4.45
95a -7.2530 115a 0.9273 2.01

160 singlet∆E (eV): 7.48Osc. strength : 5.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4630 106a -0.1365 1.13
94a -7.4407 110a 0.6276 2.61
94a -7.4407 111a 0.6838 1.59
94a -7.4407 112a 0.7185 2.51
95a -7.2530 115a 0.9273 2.38
95a -7.2530 117a 1.0601 1.05
96a -6.9036 117a 1.0601 4.72
96a -6.9036 120a 1.3544 1.64
97a -6.7432 118a 1.2753 5.83
97a -6.7432 119a 1.2959 5.32

161 singlet∆E (eV): 7.49Osc. strength : 7.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5902 106a -0.1365 1.32
90a -8.4630 106a -0.1365 1.29
94a -7.4407 109a 0.3513 2.09
94a -7.4407 110a 0.6276 9.42
94a -7.4407 111a 0.6838 5.36
94a -7.4407 112a 0.7185 8.11
94a -7.4407 114a 0.8684 3.31
95a -7.2530 112a 0.7185 1.69
95a -7.2530 113a 0.7742 4.03
95a -7.2530 117a 1.0601 2.17

162 singlet∆E (eV): 7.50Osc. strength : 7.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.4122 101a -1.8890 6.4
82a -11.2528 101a -1.8890 7.58
85a -10.8744 101a -1.8890 36.77
87a -10.5064 101a -1.8890 36.36
98a -6.7312 119a 1.2959 1.77

163 singlet∆E (eV): 7.51Osc. strength : 2.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.8744 101a -1.8890 1.1
87a -10.5064 101a -1.8890 1.1
90a -8.4630 106a -0.1365 2.49
94a -7.4407 112a 0.7185 2.48
95a -7.2530 117a 1.0601 1.64
96a -6.9036 118a 1.2753 1.02
96a -6.9036 120a 1.3544 2.16
97a -6.7432 114a 0.8684 1.19
97a -6.7432 115a 0.9273 2.54
97a -6.7432 116a 0.9944 3.46

164 singlet∆E (eV): 7.51Osc. strength : 9.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4407 110a 0.6276 1.03
96a -6.9036 120a 1.3544 1.5
97a -6.7432 115a 0.9273 4.25
97a -6.7432 118a 1.2753 10.67
97a -6.7432 119a 1.2959 43.92
97a -6.7432 120a 1.3544 5.93
98a -6.7312 114a 0.8684 1.09
98a -6.7312 115a 0.9273 4.57
98a -6.7312 116a 0.9944 2.27
98a -6.7312 117a 1.0601 1.53

165 singlet∆E (eV): 7.52Osc. strength : 1.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4630 106a -0.1365 2.92
91a -8.3955 106a -0.1365 1.21
94a -7.4407 110a 0.6276 8.85
94a -7.4407 111a 0.6838 3.27
94a -7.4407 113a 0.7742 13.11
94a -7.4407 114a 0.8684 4.41
94a -7.4407 117a 1.0601 1.51
94a -7.4407 118a 1.2753 1.01
95a -7.2530 112a 0.7185 5.45
95a -7.2530 113a 0.7742 1.65

166 singlet∆E (eV): 7.53Osc. strength : 8.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4630 106a -0.1365 12.47
90a -8.4630 107a 0.1104 1.1
94a -7.4407 110a 0.6276 6.41
94a -7.4407 112a 0.7185 2.08
94a -7.4407 113a 0.7742 15.83
94a -7.4407 116a 0.9944 7.36
94a -7.4407 119a 1.2959 1.24
95a -7.2530 112a 0.7185 2.97
95a -7.2530 114a 0.8684 1.65
95a -7.2530 115a 0.9273 2.46

167 singlet∆E (eV): 7.53Osc. strength : 4.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 106a -0.1365 4.12
89a -8.5902 106a -0.1365 1.8
90a -8.4630 106a -0.1365 35.07
90a -8.4630 107a 0.1104 2.32
90a -8.4630 108a 0.3014 2.32
91a -8.3955 107a 0.1104 2.69
94a -7.4407 110a 0.6276 1.69
94a -7.4407 112a 0.7185 1.34
94a -7.4407 113a 0.7742 1.95
94a -7.4407 114a 0.8684 1.32

168 singlet∆E (eV): 7.54Osc. strength : 5.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 106a -0.1365 4.76
89a -8.5902 106a -0.1365 32.68
89a -8.5902 107a 0.1104 2.41
90a -8.4630 106a -0.1365 2.43
91a -8.3955 107a 0.1104 11.97
94a -7.4407 112a 0.7185 4.59
94a -7.4407 117a 1.0601 1.01
95a -7.2530 110a 0.6276 1.11
95a -7.2530 113a 0.7742 3.91
95a -7.2530 114a 0.8684 1.38

169 singlet∆E (eV): 7.56Osc. strength : 3.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5902 106a -0.1365 2.22
90a -8.4630 106a -0.1365 8.78
95a -7.2530 116a 0.9944 1.44
96a -6.9036 118a 1.2753 4.48
96a -6.9036 119a 1.2959 6.88
96a -6.9036 120a 1.3544 36.95
96a -6.9036 121a 1.5334 1.13
97a -6.7432 118a 1.2753 1.42
97a -6.7432 119a 1.2959 1.61
98a -6.7312 118a 1.2753 1.91

170 singlet∆E (eV): 7.57Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5902 106a -0.1365 10.6
90a -8.4630 106a -0.1365 4.31
91a -8.3955 107a 0.1104 3.14
94a -7.4407 110a 0.6276 1.26
94a -7.4407 112a 0.7185 22.92
94a -7.4407 114a 0.8684 1.64
94a -7.4407 116a 0.9944 1.38
95a -7.2530 113a 0.7742 1.34
95a -7.2530 114a 0.8684 2.04
95a -7.2530 116a 0.9944 5.2

171 singlet∆E (eV): 7.59Osc. strength : 3.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7432 114a 0.8684 1.71
97a -6.7432 117a 1.0601 3.22
97a -6.7432 118a 1.2753 1.53
97a -6.7432 119a 1.2959 5.59
97a -6.7432 120a 1.3544 31.66
97a -6.7432 122a 1.6617 6.74
97a -6.7432 124a 1.8982 1.45
97a -6.7432 125a 2.0591 2.23
98a -6.7312 117a 1.0601 2.28
98a -6.7312 118a 1.2753 1.12

172 singlet∆E (eV): 7.60Osc. strength : 3.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4407 110a 0.6276 3.49
94a -7.4407 113a 0.7742 3.78
94a -7.4407 114a 0.8684 1.49
95a -7.2530 109a 0.3513 1.44
95a -7.2530 112a 0.7185 3.59
95a -7.2530 113a 0.7742 3.57
95a -7.2530 114a 0.8684 22.42
95a -7.2530 115a 0.9273 4.46
95a -7.2530 117a 1.0601 12.98
96a -6.9036 116a 0.9944 1.25

173 singlet∆E (eV): 7.61Osc. strength : 1.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4407 110a 0.6276 6.01
94a -7.4407 112a 0.7185 8.97
94a -7.4407 113a 0.7742 1.01
94a -7.4407 114a 0.8684 3.81
94a -7.4407 117a 1.0601 5.2
95a -7.2530 112a 0.7185 2.59
95a -7.2530 114a 0.8684 7.42
95a -7.2530 116a 0.9944 1.52
95a -7.2530 117a 1.0601 3.18
96a -6.9036 116a 0.9944 1.47

174 singlet∆E (eV): 7.62Osc. strength : 1.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4407 112a 0.7185 1.26
94a -7.4407 113a 0.7742 5.2
95a -7.2530 114a 0.8684 1.51
95a -7.2530 117a 1.0601 3.39
96a -6.9036 118a 1.2753 15.27
96a -6.9036 119a 1.2959 3.09
96a -6.9036 122a 1.6617 1.38
99a -6.6173 120a 1.3544 1.26
99a -6.6173 121a 1.5334 7.26
99a -6.6173 122a 1.6617 4.39

175 singlet∆E (eV): 7.63Osc. strength : 2.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4407 112a 0.7185 6.14
94a -7.4407 113a 0.7742 16.04
94a -7.4407 114a 0.8684 7.88
94a -7.4407 117a 1.0601 2.54
95a -7.2530 110a 0.6276 1.14
95a -7.2530 114a 0.8684 1.45
95a -7.2530 117a 1.0601 8.35
95a -7.2530 118a 1.2753 1.39
95a -7.2530 119a 1.2959 1.07
95a -7.2530 121a 1.5334 1.18

176 singlet∆E (eV): 7.66Osc. strength : 1.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4407 110a 0.6276 1.4
94a -7.4407 111a 0.6838 1.19
94a -7.4407 112a 0.7185 1.83
94a -7.4407 113a 0.7742 3.26
94a -7.4407 114a 0.8684 1.92
94a -7.4407 115a 0.9273 1.07
94a -7.4407 117a 1.0601 8.36
95a -7.2530 113a 0.7742 1.18
95a -7.2530 114a 0.8684 2.05
95a -7.2530 115a 0.9273 7.33

177 singlet∆E (eV): 7.67Osc. strength : 4.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4407 117a 1.0601 1.17
95a -7.2530 114a 0.8684 1.05
95a -7.2530 117a 1.0601 1.91
96a -6.9036 119a 1.2959 1.47
97a -6.7432 117a 1.0601 1.12
97a -6.7432 120a 1.3544 3.14
97a -6.7432 121a 1.5334 2.84
97a -6.7432 122a 1.6617 1.48
97a -6.7432 123a 1.8170 1.95
98a -6.7312 120a 1.3544 1.07

178 singlet∆E (eV): 7.68Osc. strength : 1.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 106a -0.1365 3.55
91a -8.3955 106a -0.1365 1.15
95a -7.2530 117a 1.0601 2.38
96a -6.9036 119a 1.2959 1.48
96a -6.9036 120a 1.3544 2.42
97a -6.7432 121a 1.5334 1.62
97a -6.7432 122a 1.6617 1.44
98a -6.7312 121a 1.5334 2.51
99a -6.6173 120a 1.3544 1.24
99a -6.6173 123a 1.8170 3.92

179 singlet∆E (eV): 7.68Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 106a -0.1365 24.18
88a -8.6244 109a 0.3513 3.28
89a -8.5902 106a -0.1365 7.35
90a -8.4630 109a 0.3513 1.32
91a -8.3955 106a -0.1365 4.03
91a -8.3955 108a 0.3014 1.13
91a -8.3955 109a 0.3513 6.06
94a -7.4407 117a 1.0601 1.79
95a -7.2530 117a 1.0601 1.24
96a -6.9036 119a 1.2959 1.18

180 singlet∆E (eV): 7.69Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 106a -0.1365 9.25
88a -8.6244 109a 0.3513 1.19
89a -8.5902 106a -0.1365 2.42
91a -8.3955 109a 0.3513 2.06
97a -6.7432 117a 1.0601 1.8
97a -6.7432 118a 1.2753 1.89
97a -6.7432 120a 1.3544 1.97
97a -6.7432 121a 1.5334 7.49
97a -6.7432 122a 1.6617 3.45
97a -6.7432 123a 1.8170 1.07

181 singlet∆E (eV): 7.70Osc. strength : 5.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 106a -0.1365 1.56
89a -8.5902 106a -0.1365 1.03
94a -7.4407 111a 0.6838 1.42
94a -7.4407 112a 0.7185 1.48
94a -7.4407 113a 0.7742 3.39
94a -7.4407 114a 0.8684 5.33
94a -7.4407 115a 0.9273 6.72
94a -7.4407 117a 1.0601 11.67
95a -7.2530 115a 0.9273 2.66
95a -7.2530 116a 0.9944 2.94

182 singlet∆E (eV): 7.72Osc. strength : 1.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 106a -0.1365 4.39
94a -7.4407 114a 0.8684 1.44
96a -6.9036 119a 1.2959 4.13
96a -6.9036 120a 1.3544 1.31
96a -6.9036 121a 1.5334 5.72
97a -6.7432 118a 1.2753 1.05
97a -6.7432 121a 1.5334 17.09
97a -6.7432 122a 1.6617 2.38
97a -6.7432 124a 1.8982 2.59
98a -6.7312 117a 1.0601 1.84

183 singlet∆E (eV): 7.73Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.8457 107a 0.1104 12.49
93a -7.8457 108a 0.3014 17.38
93a -7.8457 109a 0.3513 2.98
93a -7.8457 110a 0.6276 17.29
93a -7.8457 111a 0.6838 18.17
93a -7.8457 112a 0.7185 2.88
93a -7.8457 113a 0.7742 2.64
93a -7.8457 114a 0.8684 12.14
93a -7.8457 120a 1.3544 2.32

184 singlet∆E (eV): 7.75Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4407 111a 0.6838 1.14
94a -7.4407 113a 0.7742 2.16
94a -7.4407 114a 0.8684 10.9
94a -7.4407 117a 1.0601 12.08
95a -7.2530 120a 1.3544 1.1
96a -6.9036 118a 1.2753 3.2
96a -6.9036 121a 1.5334 25.28
97a -6.7432 122a 1.6617 1.01
97a -6.7432 124a 1.8982 1.33
98a -6.7312 122a 1.6617 2.05

185 singlet∆E (eV): 7.76Osc. strength : 4.29E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6244 106a -0.1365 1.64
94a -7.4407 109a 0.3513 1.24
94a -7.4407 111a 0.6838 1.45
94a -7.4407 114a 0.8684 20.56
94a -7.4407 115a 0.9273 2.11
94a -7.4407 117a 1.0601 14.29
95a -7.2530 116a 0.9944 1.5
95a -7.2530 120a 1.3544 1.02
96a -6.9036 121a 1.5334 5.2
97a -6.7432 121a 1.5334 2.3

186 singlet∆E (eV): 7.77Osc. strength : 7.81E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.8457 108a 0.3014 2.32
93a -7.8457 111a 0.6838 1.34
94a -7.4407 117a 1.0601 5.52
96a -6.9036 118a 1.2753 2.97
96a -6.9036 119a 1.2959 2.56
96a -6.9036 121a 1.5334 10.46
96a -6.9036 122a 1.6617 1.29
97a -6.7432 120a 1.3544 1.44
97a -6.7432 124a 1.8982 1.83
99a -6.6173 121a 1.5334 3.44

187 singlet∆E (eV): 7.78Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4407 112a 0.7185 1.16
95a -7.2530 118a 1.2753 1.14
98a -6.7312 121a 1.5334 2.49
99a -6.6173 123a 1.8170 4.96
100a -6.2240 126a 2.1293 12.32
100a -6.2240 127a 2.1668 8.66
100a -6.2240 128a 2.2165 5.22
100a -6.2240 129a 2.2928 36.72
100a -6.2240 130a 2.3502 1.64

188 singlet∆E (eV): 7.78Osc. strength : 8.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.8457 107a 0.1104 7.97
93a -7.8457 108a 0.3014 15.35
93a -7.8457 109a 0.3513 11.06
93a -7.8457 110a 0.6276 17.6
93a -7.8457 111a 0.6838 5.09
93a -7.8457 112a 0.7185 13.12
93a -7.8457 113a 0.7742 3.1
93a -7.8457 114a 0.8684 5.84
93a -7.8457 115a 0.9273 2.47
93a -7.8457 116a 0.9944 1.8

189 singlet∆E (eV): 7.79Osc. strength : 4.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3824 107a 0.1104 3.43
97a -6.7432 116a 0.9944 2.48
97a -6.7432 120a 1.3544 8.01
97a -6.7432 122a 1.6617 1.3
97a -6.7432 123a 1.8170 16.22
97a -6.7432 124a 1.8982 14.89
97a -6.7432 129a 2.2928 1.14
97a -6.7432 130a 2.3502 2.09
98a -6.7312 116a 0.9944 1.24
98a -6.7312 120a 1.3544 4.46

190 singlet∆E (eV): 7.80Osc. strength : 6.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4407 115a 0.9273 2.66
94a -7.4407 116a 0.9944 2.26
95a -7.2530 114a 0.8684 1.28
95a -7.2530 117a 1.0601 1.13
95a -7.2530 118a 1.2753 1.79
96a -6.9036 122a 1.6617 1.03
97a -6.7432 121a 1.5334 1.58
98a -6.7312 122a 1.6617 1.53
98a -6.7312 123a 1.8170 1.57
99a -6.6173 123a 1.8170 23.14

191 singlet∆E (eV): 7.81Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3824 107a 0.1104 1.59
95a -7.2530 117a 1.0601 1.97
96a -6.9036 119a 1.2959 2.49
96a -6.9036 121a 1.5334 2.95
96a -6.9036 122a 1.6617 8.93
97a -6.7432 118a 1.2753 3.72
97a -6.7432 121a 1.5334 9.86
97a -6.7432 122a 1.6617 15.03
97a -6.7432 123a 1.8170 2.19
97a -6.7432 128a 2.2165 1.04

192 singlet∆E (eV): 7.83Osc. strength : 1.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3824 107a 0.1104 2.15
94a -7.4407 111a 0.6838 1.89
94a -7.4407 112a 0.7185 3.23
94a -7.4407 114a 0.8684 1.29
94a -7.4407 115a 0.9273 5.26
94a -7.4407 116a 0.9944 8.25
94a -7.4407 117a 1.0601 3.83
95a -7.2530 112a 0.7185 1.11
95a -7.2530 115a 0.9273 5.14
95a -7.2530 116a 0.9944 14.11

193 singlet∆E (eV): 7.84Osc. strength : 1.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3824 107a 0.1104 1.15
94a -7.4407 116a 0.9944 1.67
95a -7.2530 116a 0.9944 5.47
95a -7.2530 117a 1.0601 1.67
95a -7.2530 118a 1.2753 1.81
96a -6.9036 122a 1.6617 1.5
97a -6.7432 120a 1.3544 1.92
97a -6.7432 121a 1.5334 2.18
98a -6.7312 119a 1.2959 1.12
98a -6.7312 121a 1.5334 5.15

194 singlet∆E (eV): 7.85Osc. strength : 5.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4407 115a 0.9273 5.7
94a -7.4407 116a 0.9944 2.44
95a -7.2530 116a 0.9944 1.86
96a -6.9036 120a 1.3544 1.48
96a -6.9036 121a 1.5334 6.85
97a -6.7432 120a 1.3544 1.95
97a -6.7432 121a 1.5334 13.23
97a -6.7432 122a 1.6617 2.14
97a -6.7432 123a 1.8170 1.18
97a -6.7432 124a 1.8982 6.13

195 singlet∆E (eV): 7.85Osc. strength : 6.38E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3824 106a -0.1365 1.72
92a -8.3824 107a 0.1104 70.81
92a -8.3824 108a 0.3014 2.39
92a -8.3824 109a 0.3513 1.13
92a -8.3824 110a 0.6276 1.53
97a -6.7432 122a 1.6617 1.3
97a -6.7432 123a 1.8170 2.03
97a -6.7432 124a 1.8982 1.35
98a -6.7312 123a 1.8170 1.71
99a -6.6173 123a 1.8170 1.02

196 singlet∆E (eV): 7.87Osc. strength : 6.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.8457 108a 0.3014 1
93a -7.8457 112a 0.7185 1.72
93a -7.8457 114a 0.8684 2.12
94a -7.4407 115a 0.9273 5.96
94a -7.4407 116a 0.9944 1.4
95a -7.2530 114a 0.8684 1.03
95a -7.2530 118a 1.2753 1.01
96a -6.9036 121a 1.5334 3.39
96a -6.9036 122a 1.6617 2.72
97a -6.7432 121a 1.5334 3.71

197 singlet∆E (eV): 7.87Osc. strength : 9.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.8457 108a 0.3014 4.78
93a -7.8457 109a 0.3513 3.52
93a -7.8457 112a 0.7185 8.2
93a -7.8457 113a 0.7742 2.19
93a -7.8457 114a 0.8684 9.66
93a -7.8457 115a 0.9273 4.03
93a -7.8457 122a 1.6617 1.26
94a -7.4407 115a 0.9273 1
96a -6.9036 121a 1.5334 1.2
97a -6.7432 121a 1.5334 2.3

198 singlet∆E (eV): 7.87Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.8457 108a 0.3014 5.01
93a -7.8457 109a 0.3513 4.05
93a -7.8457 112a 0.7185 8.64
93a -7.8457 113a 0.7742 2.31
93a -7.8457 114a 0.8684 11.23
93a -7.8457 115a 0.9273 4.26
93a -7.8457 122a 1.6617 1.37
96a -6.9036 120a 1.3544 1.1
96a -6.9036 121a 1.5334 1.1
96a -6.9036 122a 1.6617 7.85

199 singlet∆E (eV): 7.89Osc. strength : 1.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4407 113a 0.7742 10.31
94a -7.4407 115a 0.9273 11.52
94a -7.4407 116a 0.9944 12.5
95a -7.2530 115a 0.9273 5.94
95a -7.2530 116a 0.9944 2.74
95a -7.2530 118a 1.2753 12.94
95a -7.2530 119a 1.2959 10.32
96a -6.9036 122a 1.6617 2.08
99a -6.6173 123a 1.8170 2.25
99a -6.6173 127a 2.1668 3.83

200 singlet∆E (eV): 7.89Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3955 108a 0.3014 5.59
94a -7.4407 115a 0.9273 14.86
94a -7.4407 116a 0.9944 8.04
94a -7.4407 118a 1.2753 1.12
95a -7.2530 115a 0.9273 4
95a -7.2530 116a 0.9944 1.77
95a -7.2530 118a 1.2753 8.71
96a -6.9036 121a 1.5334 1.05
96a -6.9036 122a 1.6617 11.08
99a -6.6173 123a 1.8170 2.59

Final results

Total Energy -1965.25267869 Eh
Final Single Point Energy -1965.1734977
CPCM Dielectric -0.08508587 Eh
Nuclear Repulsion 2668.2960914 Eh

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