GENERAL INFO

Title: /Principal_dataset/3d 3d-f-cation_dmso__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328824
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H16N6O3S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
S1 C22 1.648191
S2 C20 1.649233
O3 H42 0.965786
O3 C11 1.350739
N4 C23 1.440944
N4 H41 1.028389
N4 H27 1.025143
N4 H28 1.063398
N5 H29 1.071274
N5 H40 1.028519
N5 H30 1.025589
N5 C17 1.437116
O6 C26 1.230876
O7 C16 1.231308
C8 C15 1.508651
C8 H31 1.092351
C8 C25 1.504820
C8 C12 1.517584
C9 C10 1.385531
C9 C11 1.389034
C9 H32 1.085692
C10 H33 1.083671
C10 C12 1.388032
C11 C13 1.391122
C12 C14 1.394226
C13 H34 1.083804
C13 C14 1.382509
C14 H35 1.085601
C15 C16 1.447421
C15 C17 1.348700
C16 N18 1.369804
C17 N19 1.351900
N18 H39 1.014592
N18 C20 1.359339
N19 H38 1.015649
N19 C20 1.360607
N21 C23 1.349436
N21 H37 1.015507
N21 C22 1.362196
C22 N24 1.359197
C23 C25 1.349913
N24 H36 1.014625
N24 C26 1.370761
C25 C26 1.444707

Solvation input

CPCM Dielectric -0.37030819Eh

Parameters:
Epsilon 46.8260
Refrac 1.4170
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 2.2940
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1930.23875304 Eh
Nuclear Repulsion 2726.85376939 Eh
Electronic Energy -4657.09252243 Eh
One Electron Energy -8013.76453273 Eh
Two Electron Energy 3356.67201030 Eh
Potential Energy -3853.10118624 Eh
Kinetic Energy 1922.86243320 Eh
Virial Ratio 2.00383611

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 4.22515 -3.45680 0.76836
y -1.37516 -0.65906 -2.03421
z 12.16990 -11.28099 0.88891
μ [Debye] 5.97109

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 -70.935973 0.00 0 0.0000
1 singlet -70.802875 3.62 29211 342.336 1.38E-02 -3.33E-01 1.46E-01 -1.52E-01 3.94E-01
2 singlet -70.799952 3.70 29853 334.977 1.56E-03 9.08E-02 -5.17E-02 7.93E-02 1.31E-01
3 singlet -70.799567 3.71 29938 334.032 1.78E-04 3.96E-02 -1.03E-02 1.70E-02 4.43E-02
4 singlet -70.792528 3.90 31482 317.642 6.62E-03 1.91E-01 -1.78E-01 3.36E-02 2.63E-01
5 singlet -70.788931 4.00 32272 309.872 2.87E-01 -1.36 8.27E-01 6.15E-01 1.71
6 singlet -70.782982 4.16 33577 297.822 1.61E-02 -1.69E-01 9.06E-02 -3.48E-01 3.97E-01
7 singlet -70.782231 4.18 33742 296.368 1.20E-03 7.65E-02 -4.89E-04 7.65E-02 1.08E-01
8 singlet -70.781390 4.21 33927 294.756 2.74E-04 2.12E-02 1.06E-02 -4.58E-02 5.16E-02
9 singlet -70.775272 4.37 35270 283.533 8.56E-03 -8.12E-02 1.17E-02 -2.70E-01 2.82E-01
10 singlet -70.774484 4.39 35443 282.150 2.94E-02 -4.70E-01 -1.03E-02 -2.27E-01 5.22E-01
11 singlet -70.770865 4.49 36237 275.965 1.40E-01 1.11 -7.33E-02 -1.92E-01 1.13
12 singlet -70.770567 4.50 36302 275.468 3.26E-03 -1.48E-01 2.68E-02 8.25E-02 1.72E-01
13 singlet -70.769681 4.52 36497 274.000 4.83E-02 -5.10E-01 1.10E-01 -4.03E-01 6.60E-01
14 singlet -70.768469 4.56 36763 272.017 7.06E-05 4.23E-03 2.16E-02 -1.21E-02 2.50E-02
15 singlet -70.766786 4.60 37132 269.313 1.17E-03 -5.63E-02 1.93E-02 8.30E-02 1.02E-01
16 singlet -70.760130 4.78 38593 259.117 5.03E-01 -1.89 3.34E-01 7.59E-01 2.07
17 singlet -70.756145 4.89 39468 253.375 3.12E-03 -1.53E-01 -4.88E-02 -5.59E-03 1.61E-01
18 singlet -70.752876 4.98 40185 248.852 1.58E-01 -5.69E-01 2.05E-01 -9.66E-01 1.14
19 singlet -70.750920 5.04 40614 246.221 1.65E-03 -4.21E-02 -2.48E-02 1.05E-01 1.15E-01
20 singlet -70.749338 5.08 40961 244.134 1.71E-01 5.06E-01 -6.98E-02 -1.05 1.17
21 singlet -70.748425 5.10 41162 242.946 1.58E-01 -2.26E-01 7.33E-02 -1.10 1.12
22 singlet -70.748059 5.11 41242 242.473 1.42E-01 8.99E-04 -5.71E-02 1.06 1.06
23 singlet -70.746018 5.17 41690 239.868 2.89E-01 1.42 -5.03E-01 1.75E-02 1.51
24 singlet -70.738885 5.36 43256 231.186 2.50E-03 -3.17E-02 -6.25E-03 1.34E-01 1.37E-01
25 singlet -70.734731 5.48 44167 226.414 1.00E-02 1.63E-01 2.20E-01 -5.42E-03 2.74E-01
26 singlet -70.733808 5.50 44370 225.380 8.44E-03 -2.06E-01 1.12E-01 8.47E-02 2.50E-01
27 singlet -70.731723 5.56 44827 223.080 1.07E-03 -1.49E-02 -5.90E-04 8.77E-02 8.90E-02
28 singlet -70.730916 5.58 45005 222.202 9.35E-03 2.95E-02 7.58E-02 2.48E-01 2.61E-01
29 singlet -70.730803 5.58 45029 222.079 5.74E-03 3.48E-02 1.04E-01 1.72E-01 2.04E-01
30 singlet -70.730157 5.60 45171 221.382 1.94E-02 -1.07E-01 -1.61E-01 -3.22E-01 3.76E-01
31 singlet -70.725061 5.74 46290 216.034 3.45E-02 2.29E-01 1.37E-01 4.17E-01 4.95E-01
32 singlet -70.723409 5.78 46652 214.354 2.57E-02 -1.05E-02 -7.23E-02 -4.19E-01 4.25E-01
33 singlet -70.722205 5.82 46916 213.147 3.96E-03 -3.43E-02 1.40E-01 -8.26E-02 1.66E-01
34 singlet -70.720463 5.86 47299 211.425 1.14E-02 -2.59E-01 -3.20E-02 1.07E-01 2.82E-01
35 singlet -70.718808 5.91 47662 209.814 1.90E-02 4.43E-02 3.19E-01 1.67E-01 3.62E-01
36 singlet -70.718532 5.92 47723 209.547 5.11E-02 -3.75E-01 -4.47E-01 -1.09E-01 5.93E-01
37 singlet -70.718331 5.92 47767 209.354 3.74E-02 -1.20E-02 -4.27E-01 2.74E-01 5.08E-01
38 singlet -70.718275 5.92 47779 209.300 2.28E-02 4.37E-02 -3.91E-01 -5.29E-02 3.97E-01
39 singlet -70.715495 6.00 48389 206.660 3.92E-02 -1.10E-01 -5.11E-02 -5.01E-01 5.16E-01
40 singlet -70.715439 6.00 48401 206.608 5.37E-03 -3.56E-02 -1.43E-01 -1.21E-01 1.91E-01
41 singlet -70.713986 6.04 48720 205.256 4.02E-03 -4.15E-02 -1.47E-01 -6.05E-02 1.64E-01
42 singlet -70.713358 6.06 48858 204.677 1.79E-03 3.72E-02 -1.02E-01 1.25E-02 1.10E-01
43 singlet -70.712247 6.09 49102 203.660 4.25E-03 -4.89E-02 -1.22E-01 -1.04E-01 1.68E-01
44 singlet -70.711814 6.10 49197 203.267 7.13E-03 -2.46E-02 -2.11E-01 -5.02E-02 2.18E-01
45 singlet -70.711755 6.10 49210 203.213 1.99E-02 -3.16E-01 1.83E-01 1.08E-02 3.65E-01
46 singlet -70.709896 6.15 49618 201.542 4.67E-02 3.71E-01 -3.25E-01 -2.57E-01 5.56E-01
47 singlet -70.706327 6.25 50401 198.410 5.49E-03 -5.97E-02 1.77E-01 -2.64E-02 1.89E-01
48 singlet -70.705614 6.27 50558 197.796 6.70E-02 1.37E-01 -4.28E-01 -4.83E-01 6.60E-01
49 singlet -70.704661 6.29 50767 196.981 1.97E-02 -3.04E-01 1.85E-01 -2.77E-02 3.58E-01
50 singlet -70.704058 6.31 50899 196.469 1.33E-01 -2.18E-01 8.94E-01 1.15E-01 9.27E-01
51 singlet -70.703721 6.32 50973 196.184 5.98E-03 4.78E-02 -1.52E-01 1.14E-01 1.96E-01
52 singlet -70.702585 6.35 51223 195.229 1.95E-03 -4.70E-02 5.55E-02 8.53E-02 1.12E-01
53 singlet -70.701253 6.39 51515 194.121 2.97E-03 1.31E-01 4.08E-02 -1.14E-02 1.37E-01
54 singlet -70.700412 6.41 51699 193.428 7.76E-02 2.84E-01 -5.25E-01 -3.71E-01 7.03E-01
55 singlet -70.700092 6.42 51770 193.165 7.11E-03 2.68E-02 -8.50E-02 -1.93E-01 2.12E-01
56 singlet -70.699551 6.43 51888 192.723 1.29E-02 -2.76E-01 -5.43E-02 4.82E-02 2.86E-01
57 singlet -70.698520 6.46 52115 191.886 5.37E-03 2.64E-02 1.48E-01 1.05E-01 1.84E-01
58 singlet -70.698074 6.47 52212 191.527 5.61E-02 1.97E-01 -5.01E-01 -2.51E-01 5.94E-01
59 singlet -70.697420 6.49 52356 191.002 5.97E-02 1.23E-01 -5.51E-01 -2.36E-01 6.12E-01
60 singlet -70.697306 6.49 52381 190.911 3.14E-03 1.21E-01 5.78E-02 -3.90E-02 1.40E-01
61 singlet -70.696543 6.52 52548 190.303 5.62E-02 1.91E-01 4.89E-01 2.75E-01 5.93E-01
62 singlet -70.696297 6.52 52603 190.107 1.72E-01 -2.16E-01 9.41E-01 3.77E-01 1.03
63 singlet -70.696041 6.53 52659 189.904 7.02E-02 -2.35E-01 6.15E-01 7.16E-02 6.62E-01
64 singlet -70.695244 6.55 52834 189.275 2.24E-02 -2.22E-01 2.81E-01 -1.05E-01 3.74E-01
65 singlet -70.693862 6.59 53137 188.195 1.02E-01 -7.37E-01 5.48E-02 2.94E-01 7.96E-01
66 singlet -70.693338 6.60 53252 187.788 2.75E-01 1.29 1.22E-01 4.33E-02 1.30
67 singlet -70.692265 6.63 53487 186.962 5.71E-02 3.02E-01 -4.94E-01 -1.26E-01 5.93E-01
68 singlet -70.691509 6.65 53653 186.383 1.73E-02 9.98E-02 -2.19E-01 -2.19E-01 3.26E-01
69 singlet -70.691341 6.66 53690 186.255 2.92E-02 1.50E-01 -3.33E-01 -2.13E-01 4.23E-01
70 singlet -70.690221 6.69 53936 185.406 4.42E-02 -4.52E-01 -2.29E-01 -1.13E-01 5.19E-01
71 singlet -70.689657 6.70 54060 184.982 5.66E-03 -5.70E-02 -1.59E-01 7.66E-02 1.85E-01
72 singlet -70.689600 6.70 54072 184.940 5.95E-03 -2.37E-02 1.83E-01 4.41E-02 1.90E-01
73 singlet -70.688978 6.72 54209 184.473 2.27E-03 -5.78E-02 9.92E-02 2.48E-02 1.17E-01
74 singlet -70.687995 6.75 54425 183.743 3.07E-02 -2.33E-01 -5.38E-02 -3.58E-01 4.31E-01
75 singlet -70.687464 6.76 54541 183.349 4.24E-03 9.60E-02 -1.01E-01 7.85E-02 1.60E-01
76 singlet -70.687135 6.77 54613 183.107 9.22E-03 -3.31E-02 4.88E-02 -2.28E-01 2.35E-01
77 singlet -70.686649 6.78 54720 182.750 8.76E-03 1.01E-01 7.78E-02 1.90E-01 2.29E-01
78 singlet -70.686257 6.80 54806 182.463 6.17E-03 -1.91E-01 -1.52E-02 1.80E-04 1.92E-01
79 singlet -70.686193 6.80 54820 182.417 1.16E-02 -1.97E-01 9.82E-03 1.76E-01 2.64E-01
80 singlet -70.685201 6.82 55038 181.695 3.84E-03 7.67E-02 1.22E-01 4.67E-02 1.51E-01
81 singlet -70.682191 6.91 55698 179.540 4.07E-02 -1.13E-02 -3.27E-01 -3.64E-01 4.90E-01
82 singlet -70.681495 6.92 55851 179.049 6.36E-02 2.04E-01 1.65E-01 5.53E-01 6.12E-01
83 singlet -70.681112 6.94 55935 178.780 3.51E-01 -6.82E-01 -4.66E-01 -1.17 1.43
84 singlet -70.680294 6.96 56115 178.208 8.40E-03 -4.15E-02 -1.62E-02 -2.17E-01 2.22E-01
85 singlet -70.680096 6.96 56158 178.070 8.34E-02 -1.40E-01 -1.96E-01 -6.56E-01 6.99E-01
86 singlet -70.680006 6.97 56178 178.008 2.46E-02 -1.64E-01 1.10E-01 3.24E-01 3.80E-01
87 singlet -70.679724 6.97 56240 177.812 4.47E-03 -7.74E-02 -1.05E-01 -9.48E-02 1.61E-01
88 singlet -70.679592 6.98 56269 177.720 9.62E-02 -3.32E-01 -2.34E-01 -6.30E-01 7.50E-01
89 singlet -70.678993 6.99 56400 177.306 5.39E-02 1.53E-01 2.94E-01 4.52E-01 5.61E-01
90 singlet -70.678461 7.01 56517 176.940 4.17E-03 1.04E-01 9.42E-02 -6.67E-02 1.55E-01
91 singlet -70.677942 7.02 56631 176.584 1.04E-01 -2.93E-02 1.78E-01 -7.58E-01 7.79E-01
92 singlet -70.677375 7.04 56755 176.197 6.43E-02 -1.63E-01 1.60E-01 5.66E-01 6.10E-01
93 singlet -70.677310 7.04 56770 176.152 7.94E-03 -6.22E-02 -8.68E-02 -1.86E-01 2.14E-01
94 singlet -70.676851 7.05 56870 175.840 1.79E-02 -2.12E-02 -9.90E-02 -3.05E-01 3.22E-01
95 singlet -70.676260 7.07 57000 175.440 2.31E-02 3.97E-02 3.00E-01 2.04E-01 3.65E-01
96 singlet -70.676045 7.07 57047 175.295 2.45E-02 -1.33E-01 2.50E-02 -3.50E-01 3.76E-01
97 singlet -70.675699 7.08 57123 175.062 1.86E-02 -2.10E-01 -1.58E-01 -1.95E-01 3.28E-01
98 singlet -70.675381 7.09 57193 174.848 6.02E-03 1.61E-02 1.08E-01 1.50E-01 1.86E-01
99 singlet -70.674714 7.11 57339 174.402 1.77E-01 -2.48E-01 -3.13E-01 -9.27E-01 1.01
100 singlet -70.674113 7.13 57471 174.002 1.27E-04 -1.91E-03 5.04E-03 2.65E-02 2.70E-02
101 singlet -70.673623 7.14 57579 173.676 4.88E-04 -1.21E-02 2.79E-02 4.31E-02 5.28E-02
102 singlet -70.672690 7.16 57784 173.061 2.56E-02 9.40E-02 -3.89E-02 3.68E-01 3.82E-01
103 singlet -70.672615 7.17 57800 173.012 6.42E-03 -4.52E-02 9.34E-02 1.60E-01 1.91E-01
104 singlet -70.672495 7.17 57826 172.933 5.09E-04 5.57E-03 5.17E-02 -1.40E-02 5.38E-02
105 singlet -70.672098 7.18 57914 172.673 5.98E-02 3.16E-01 6.75E-02 4.85E-01 5.83E-01
106 singlet -70.671350 7.20 58078 172.185 1.03E-02 2.41E-01 -4.09E-04 1.75E-02 2.41E-01
107 singlet -70.670911 7.21 58174 171.900 4.14E-03 -5.97E-02 1.21E-01 -7.20E-02 1.53E-01
108 singlet -70.669805 7.24 58417 171.185 4.53E-02 4.35E-01 -1.26E-01 -2.22E-01 5.05E-01
109 singlet -70.669341 7.26 58519 170.887 1.49E-02 1.91E-01 2.15E-01 3.15E-02 2.89E-01
110 singlet -70.668843 7.27 58628 170.569 5.56E-03 1.49E-01 -8.30E-02 4.37E-02 1.76E-01
111 singlet -70.668421 7.28 58721 170.300 1.45E-02 4.58E-02 1.60E-01 2.31E-01 2.85E-01
112 singlet -70.667970 7.29 58820 170.013 3.42E-02 -5.75E-02 -4.09E-01 1.43E-01 4.37E-01
113 singlet -70.667338 7.31 58958 169.613 3.66E-03 1.06E-01 -9.51E-02 -2.20E-03 1.43E-01
114 singlet -70.667233 7.31 58981 169.547 1.14E-02 -1.80E-01 -1.68E-01 -5.56E-02 2.52E-01
115 singlet -70.666935 7.32 59047 169.359 1.24E-02 -1.33E-01 7.86E-02 -2.12E-01 2.63E-01
116 singlet -70.666651 7.33 59109 169.180 1.58E-03 -9.33E-02 -1.00E-04 1.08E-02 9.39E-02
117 singlet -70.666252 7.34 59197 168.930 3.18E-03 8.18E-02 1.00E-01 2.97E-02 1.33E-01
118 singlet -70.665791 7.35 59298 168.642 6.78E-03 -1.42E-02 -1.67E-02 -1.92E-01 1.94E-01
119 singlet -70.663971 7.40 59697 167.513 7.23E-03 -1.99E-01 5.38E-03 1.02E-02 1.99E-01
120 singlet -70.663523 7.41 59796 167.238 5.14E-03 -7.71E-02 9.21E-02 1.17E-01 1.68E-01
121 singlet -70.663324 7.42 59839 167.116 6.29E-03 6.37E-02 -1.74E-01 1.41E-02 1.86E-01
122 singlet -70.663054 7.43 59899 166.951 4.45E-02 -3.17E-01 -3.16E-01 -2.10E-01 4.94E-01
123 singlet -70.662036 7.45 60122 166.331 5.27E-03 2.56E-02 8.34E-02 1.45E-01 1.69E-01
124 singlet -70.661635 7.47 60210 166.087 4.47E-02 1.54E-01 -4.69E-01 -5.49E-03 4.94E-01
125 singlet -70.661385 7.47 60265 165.936 9.34E-03 -8.08E-02 -2.10E-01 -1.66E-02 2.25E-01
126 singlet -70.660661 7.49 60424 165.500 2.39E-03 -7.88E-02 -7.58E-02 -3.24E-02 1.14E-01
127 singlet -70.659971 7.51 60575 165.086 5.55E-03 -1.57E-01 -3.29E-02 6.59E-02 1.73E-01
128 singlet -70.659479 7.52 60683 164.792 3.77E-03 5.63E-02 -1.27E-01 3.22E-02 1.43E-01
129 singlet -70.659241 7.53 60735 164.650 2.85E-02 1.96E-01 2.68E-01 -2.10E-01 3.93E-01
130 singlet -70.658943 7.54 60801 164.473 1.71E-02 -7.88E-02 -1.05E-01 2.75E-01 3.05E-01
131 singlet -70.658825 7.54 60827 164.403 9.04E-03 1.67E-01 -1.18E-01 -8.29E-02 2.21E-01
132 singlet -70.658719 7.54 60850 164.341 3.41E-03 6.08E-02 5.20E-02 -1.09E-01 1.35E-01
133 singlet -70.658422 7.55 60915 164.164 9.57E-03 1.77E-01 -1.30E-01 5.67E-02 2.27E-01
134 singlet -70.658050 7.56 60997 163.945 2.30E-03 -1.04E-01 1.87E-02 -3.38E-02 1.11E-01
135 singlet -70.657915 7.57 61026 163.865 3.71E-03 5.10E-02 8.06E-02 1.04E-01 1.41E-01
136 singlet -70.657692 7.57 61075 163.734 3.75E-03 -1.30E-01 -2.47E-02 -5.04E-02 1.42E-01
137 singlet -70.657368 7.58 61146 163.544 6.73E-03 -1.15E-01 1.13E-01 -1.00E-01 1.90E-01
138 singlet -70.656874 7.59 61255 163.254 1.42E-02 1.90E-01 -1.57E-01 -1.24E-01 2.77E-01
139 singlet -70.656748 7.60 61282 163.181 1.68E-03 -1.80E-02 -4.82E-02 7.98E-02 9.50E-02
140 singlet -70.656624 7.60 61310 163.108 3.05E-03 -7.63E-02 6.17E-02 -8.21E-02 1.27E-01
141 singlet -70.656592 7.60 61317 163.089 4.36E-04 -5.13E-03 4.81E-02 1.96E-03 4.84E-02
142 singlet -70.656110 7.62 61423 162.808 2.02E-03 9.37E-02 8.08E-03 -4.47E-02 1.04E-01
143 singlet -70.655910 7.62 61466 162.692 2.96E-03 8.96E-02 -3.28E-02 -8.21E-02 1.25E-01
144 singlet -70.655678 7.63 61517 162.558 7.49E-03 -1.22E-01 5.33E-02 -1.49E-01 2.00E-01
145 singlet -70.655055 7.64 61654 162.197 2.58E-03 1.51E-02 1.12E-01 3.12E-02 1.17E-01
146 singlet -70.654723 7.65 61727 162.006 1.45E-03 -1.58E-02 -8.48E-02 -1.73E-02 8.80E-02
147 singlet -70.654254 7.67 61830 161.736 1.43E-03 -7.10E-02 -5.04E-02 6.19E-03 8.73E-02
148 singlet -70.653758 7.68 61939 161.452 3.11E-02 -2.70E-01 2.11E-01 2.18E-01 4.07E-01
149 singlet -70.653437 7.69 62009 161.268 4.75E-02 -2.64E-01 -3.99E-01 1.52E-01 5.02E-01
150 singlet -70.653119 7.70 62079 161.087 3.03E-02 3.03E-01 2.06E-01 1.62E-01 4.01E-01
151 singlet -70.652054 7.73 62313 160.482 3.04E-02 5.98E-03 3.94E-01 7.23E-02 4.01E-01
152 singlet -70.651909 7.73 62345 160.401 2.11E-02 2.24E-01 -1.93E-01 -1.56E-01 3.34E-01
153 singlet -70.651747 7.73 62380 160.309 3.08E-02 -2.21E-01 -3.36E-02 -3.35E-01 4.03E-01
154 singlet -70.651122 7.75 62517 159.958 3.21E-02 -4.07E-01 5.05E-02 2.03E-02 4.11E-01
155 singlet -70.650538 7.77 62645 159.630 1.54E-02 -1.28E-01 2.26E-01 1.16E-01 2.85E-01
156 singlet -70.650346 7.77 62688 159.523 2.33E-03 -2.12E-02 4.01E-02 1.00E-01 1.10E-01
157 singlet -70.649795 7.79 62809 159.216 5.91E-03 -1.37E-02 4.49E-02 1.69E-01 1.76E-01
158 singlet -70.649438 7.80 62887 159.017 1.35E-02 -2.05E-01 -6.81E-02 -1.54E-01 2.66E-01
159 singlet -70.648795 7.81 63028 158.661 8.37E-03 -1.44E-01 9.46E-03 1.51E-01 2.09E-01
160 singlet -70.648326 7.83 63131 158.403 1.69E-02 -2.47E-01 6.82E-02 1.49E-01 2.96E-01
161 singlet -70.647494 7.85 63313 157.946 3.64E-02 2.51E-01 -2.30E-01 -2.70E-01 4.35E-01
162 singlet -70.647188 7.86 63381 157.779 7.04E-04 1.72E-02 -5.16E-02 -2.63E-02 6.04E-02
163 singlet -70.647007 7.86 63420 157.680 6.21E-03 9.29E-02 -8.65E-02 -1.26E-01 1.79E-01
164 singlet -70.646712 7.87 63485 157.519 1.13E-02 -1.52E-01 3.74E-02 1.84E-01 2.42E-01
165 singlet -70.646505 7.88 63531 157.406 1.36E-02 1.14E-01 3.18E-03 -2.40E-01 2.66E-01
166 singlet -70.645541 7.90 63742 156.883 2.74E-02 -3.45E-01 1.83E-03 1.50E-01 3.76E-01
167 singlet -70.645397 7.91 63774 156.806 1.76E-02 -2.63E-01 -1.13E-01 -9.24E-02 3.01E-01
168 singlet -70.645205 7.91 63816 156.703 4.59E-02 -4.76E-01 5.85E-02 7.80E-02 4.86E-01
169 singlet -70.644813 7.92 63902 156.492 4.44E-03 1.03E-01 -7.00E-02 8.47E-02 1.51E-01
170 singlet -70.644562 7.93 63957 156.357 1.64E-02 2.85E-01 -1.49E-02 5.30E-02 2.91E-01
171 singlet -70.644245 7.94 64027 156.187 2.20E-03 -7.06E-02 7.93E-02 7.91E-03 1.06E-01
172 singlet -70.643686 7.95 64149 155.888 1.64E-02 1.99E-01 1.62E-01 -1.33E-01 2.90E-01
173 singlet -70.643564 7.96 64176 155.823 5.01E-03 -1.06E-01 -1.19E-01 1.39E-03 1.60E-01
174 singlet -70.643251 7.97 64245 155.657 4.46E-03 7.28E-02 -9.28E-02 9.46E-02 1.51E-01
175 singlet -70.642949 7.97 64311 155.496 8.19E-03 7.76E-02 -1.86E-01 -3.11E-02 2.04E-01
176 singlet -70.642745 7.98 64356 155.388 2.05E-02 -4.64E-02 -2.96E-01 -1.24E-01 3.24E-01
177 singlet -70.642478 7.99 64414 155.247 2.39E-02 -3.01E-01 1.56E-01 8.35E-02 3.50E-01
178 singlet -70.642152 8.00 64486 155.074 2.01E-02 6.25E-02 -3.03E-01 -8.20E-02 3.20E-01
179 singlet -70.641623 8.01 64602 154.795 1.50E-02 -3.97E-02 -2.31E-01 -1.46E-01 2.76E-01
180 singlet -70.641496 8.01 64630 154.729 1.75E-02 2.78E-01 -5.25E-02 -9.54E-02 2.99E-01
181 singlet -70.641293 8.02 64674 154.622 5.19E-02 4.95E-01 8.97E-02 1.07E-01 5.14E-01
182 singlet -70.641173 8.02 64701 154.559 2.95E-02 -2.68E-01 2.79E-01 1.20E-02 3.87E-01
183 singlet -70.640872 8.03 64767 154.401 7.77E-02 -3.29E-01 5.35E-01 1.15E-02 6.28E-01
184 singlet -70.640632 8.04 64819 154.276 2.90E-03 -4.15E-02 4.49E-02 1.04E-01 1.21E-01
185 singlet -70.640049 8.05 64948 153.972 3.63E-02 5.62E-02 -3.89E-01 -1.71E-01 4.29E-01
186 singlet -70.640021 8.05 64954 153.957 9.25E-03 9.24E-02 -1.52E-01 -1.22E-01 2.16E-01
187 singlet -70.639691 8.06 65026 153.786 2.02E-02 7.93E-02 -2.61E-01 -1.66E-01 3.20E-01
188 singlet -70.639452 8.07 65079 153.662 3.06E-02 2.02E-01 -2.81E-01 -1.86E-01 3.93E-01
189 singlet -70.639338 8.07 65103 153.603 1.80E-02 9.34E-02 -2.86E-01 -2.10E-02 3.02E-01
190 singlet -70.638736 8.09 65236 153.292 2.75E-03 -7.45E-02 -9.10E-02 -8.98E-03 1.17E-01
191 singlet -70.638447 8.10 65299 153.143 9.27E-04 -5.25E-02 -4.11E-02 1.48E-02 6.84E-02
192 singlet -70.638150 8.10 65364 152.990 2.75E-02 -1.67E-01 -2.32E-02 3.31E-01 3.72E-01
193 singlet -70.637745 8.12 65453 152.783 2.47E-03 -4.47E-02 -9.23E-02 4.35E-02 1.11E-01
194 singlet -70.637612 8.12 65482 152.714 1.69E-02 1.60E-01 -1.97E-01 -1.43E-01 2.92E-01
195 singlet -70.637352 8.13 65539 152.581 1.42E-02 2.59E-01 2.96E-02 5.67E-02 2.67E-01
196 singlet -70.637262 8.13 65559 152.536 6.16E-03 -1.12E-01 1.09E-01 -7.99E-02 1.76E-01
197 singlet -70.636804 8.14 65660 152.302 6.23E-03 -8.55E-02 -1.11E-01 1.07E-01 1.76E-01
198 singlet -70.636504 8.15 65726 152.149 4.45E-02 -1.60E-01 -4.41E-01 4.29E-02 4.72E-01
199 singlet -70.636175 8.16 65798 151.982 1.64E-02 -5.93E-02 1.28E-01 2.49E-01 2.86E-01
200 singlet -70.636002 8.16 65836 151.895 1.21E-02 1.20E-01 -1.45E-01 -1.58E-01 2.46E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.62Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2185 101a -2.3726 2.11
100a -6.7547 101a -2.3726 94.17

2 singlet∆E (eV): 3.70Osc. strength : 1.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2185 101a -2.3726 50.65
97a -7.2185 102a -2.0658 6.18
97a -7.2185 103a -1.7094 19.7
97a -7.2185 104a -1.6219 10.56
98a -7.1907 101a -2.3726 5.87
98a -7.1907 103a -1.7094 1.44
100a -6.7547 101a -2.3726 4.2

3 singlet∆E (eV): 3.71Osc. strength : 1.78E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2185 101a -2.3726 5.81
97a -7.2185 103a -1.7094 1.01
98a -7.1907 101a -2.3726 48.69
98a -7.1907 102a -2.0658 11.46
98a -7.1907 103a -1.7094 3.52
98a -7.1907 104a -1.6219 27.62

4 singlet∆E (eV): 3.90Osc. strength : 6.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7547 102a -2.0658 98.22

5 singlet∆E (eV): 4.00Osc. strength : 2.87E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3824 102a -2.0658 5.45
99a -7.1222 101a -2.3726 88.22
99a -7.1222 103a -1.7094 2.06

6 singlet∆E (eV): 4.16Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3824 101a -2.3726 35.88
96a -7.3824 103a -1.7094 4.46
99a -7.1222 102a -2.0658 52.13
99a -7.1222 104a -1.6219 2.17
100a -6.7547 103a -1.7094 1.01

7 singlet∆E (eV): 4.18Osc. strength : 1.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2185 101a -2.3726 16.52
97a -7.2185 102a -2.0658 20.4
97a -7.2185 103a -1.7094 46.62
97a -7.2185 104a -1.6219 8.76
98a -7.1907 101a -2.3726 1.11
98a -7.1907 103a -1.7094 2.88
100a -6.7547 103a -1.7094 1.23

8 singlet∆E (eV): 4.21Osc. strength : 2.74E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2185 103a -1.7094 1.19
97a -7.2185 104a -1.6219 1.45
98a -7.1907 101a -2.3726 11.22
98a -7.1907 102a -2.0658 26.48
98a -7.1907 103a -1.7094 17.86
98a -7.1907 104a -1.6219 38.99

9 singlet∆E (eV): 4.37Osc. strength : 8.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3824 101a -2.3726 51.41
99a -7.1222 102a -2.0658 41.91
100a -6.7547 103a -1.7094 2.31

10 singlet∆E (eV): 4.39Osc. strength : 2.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3824 101a -2.3726 2.48
96a -7.3824 102a -2.0658 1.31
100a -6.7547 103a -1.7094 92.42

11 singlet∆E (eV): 4.49Osc. strength : 1.40E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3824 102a -2.0658 66.8
96a -7.3824 104a -1.6219 1.16
99a -7.1222 101a -2.3726 6.1
99a -7.1222 103a -1.7094 5.61
100a -6.7547 104a -1.6219 14.19

12 singlet∆E (eV): 4.50Osc. strength : 3.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2185 101a -2.3726 2.23
97a -7.2185 102a -2.0658 1.76
98a -7.1907 101a -2.3726 29.48
98a -7.1907 102a -2.0658 57.91
98a -7.1907 103a -1.7094 1.5
98a -7.1907 104a -1.6219 5.36

13 singlet∆E (eV): 4.52Osc. strength : 4.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3824 102a -2.0658 12.13
100a -6.7547 104a -1.6219 83.64

14 singlet∆E (eV): 4.56Osc. strength : 7.06E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2185 101a -2.3726 20.77
97a -7.2185 102a -2.0658 68.43
97a -7.2185 103a -1.7094 4.81
97a -7.2185 104a -1.6219 1.29
98a -7.1907 101a -2.3726 1.24
98a -7.1907 102a -2.0658 1.84

15 singlet∆E (eV): 4.60Osc. strength : 1.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.7339 101a -2.3726 97.44

16 singlet∆E (eV): 4.78Osc. strength : 5.03E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.7339 102a -2.0658 1.8
96a -7.3824 102a -2.0658 9.09
99a -7.1222 103a -1.7094 80.58
99a -7.1222 104a -1.6219 2.85

17 singlet∆E (eV): 4.89Osc. strength : 3.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.7339 102a -2.0658 97.24
99a -7.1222 103a -1.7094 1.7

18 singlet∆E (eV): 4.98Osc. strength : 1.58E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3824 103a -1.7094 9.11
99a -7.1222 103a -1.7094 3.4
99a -7.1222 104a -1.6219 83.15

19 singlet∆E (eV): 5.04Osc. strength : 1.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2185 103a -1.7094 3.33
97a -7.2185 104a -1.6219 1.24
98a -7.1907 103a -1.7094 70.89
98a -7.1907 104a -1.6219 22.92

20 singlet∆E (eV): 5.08Osc. strength : 1.71E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.7339 106a -0.4560 4.84
95a -7.7339 107a -0.3588 6.77
96a -7.3824 103a -1.7094 12.59
100a -6.7547 105a -0.7030 65.61
100a -6.7547 107a -0.3588 1.14

21 singlet∆E (eV): 5.10Osc. strength : 1.58E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3824 101a -2.3726 2.08
96a -7.3824 103a -1.7094 33.35
97a -7.2185 103a -1.7094 10.81
97a -7.2185 104a -1.6219 36.76
98a -7.1907 104a -1.6219 1.68
99a -7.1222 104a -1.6219 2.72
100a -6.7547 105a -0.7030 5.29

22 singlet∆E (eV): 5.11Osc. strength : 1.42E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3824 101a -2.3726 1.87
96a -7.3824 103a -1.7094 34.34
97a -7.2185 103a -1.7094 9.13
97a -7.2185 104a -1.6219 37.78
98a -7.1907 104a -1.6219 1.69
99a -7.1222 104a -1.6219 2.76
100a -6.7547 105a -0.7030 4.91

23 singlet∆E (eV): 5.17Osc. strength : 2.89E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.6198 101a -2.3726 3.19
96a -7.3824 104a -1.6219 89.29
99a -7.1222 103a -1.7094 1.82

24 singlet∆E (eV): 5.36Osc. strength : 2.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.7339 103a -1.7094 95.75

25 singlet∆E (eV): 5.48Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.3721 101a -2.3726 1.21
92a -9.3721 102a -2.0658 1.72
93a -8.8068 102a -2.0658 1.58
94a -8.6198 101a -2.3726 81.96
96a -7.3824 104a -1.6219 3.2

26 singlet∆E (eV): 5.50Osc. strength : 8.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.7339 104a -1.6219 96.86

27 singlet∆E (eV): 5.56Osc. strength : 1.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.3721 101a -2.3726 31.29
92a -9.3721 102a -2.0658 37.86
92a -9.3721 103a -1.7094 7.04
92a -9.3721 104a -1.6219 5.75
93a -8.8068 101a -2.3726 9.25
94a -8.6198 101a -2.3726 1.84
94a -8.6198 102a -2.0658 2.42

28 singlet∆E (eV): 5.58Osc. strength : 9.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4078 101a -2.3726 32.15
91a -9.4078 102a -2.0658 21.46
91a -9.4078 103a -1.7094 9.26
92a -9.3721 102a -2.0658 1.14
93a -8.8068 101a -2.3726 10.03
100a -6.7547 106a -0.4560 12.79
100a -6.7547 107a -0.3588 3.58
100a -6.7547 109a 0.0193 2.67

29 singlet∆E (eV): 5.58Osc. strength : 5.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4078 101a -2.3726 9.77
91a -9.4078 102a -2.0658 6.81
91a -9.4078 103a -1.7094 2.91
100a -6.7547 106a -0.4560 40.99
100a -6.7547 107a -0.3588 21.51
100a -6.7547 108a -0.1079 1.34
100a -6.7547 109a 0.0193 10.44
100a -6.7547 110a 0.1228 1.2

30 singlet∆E (eV): 5.60Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4078 101a -2.3726 3.65
91a -9.4078 102a -2.0658 2.62
91a -9.4078 103a -1.7094 1.16
92a -9.3721 101a -2.3726 4.32
92a -9.3721 102a -2.0658 3.07
93a -8.8068 101a -2.3726 67.15
94a -8.6198 101a -2.3726 2.73
94a -8.6198 102a -2.0658 3.43
100a -6.7547 107a -0.3588 2.88

31 singlet∆E (eV): 5.74Osc. strength : 3.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.6198 102a -2.0658 6.99
95a -7.7339 105a -0.7030 7.9
96a -7.3824 105a -0.7030 2.05
99a -7.1222 105a -0.7030 26.2
100a -6.7547 105a -0.7030 4.86
100a -6.7547 106a -0.4560 19.22
100a -6.7547 107a -0.3588 24.78
100a -6.7547 108a -0.1079 1.42

32 singlet∆E (eV): 5.78Osc. strength : 2.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.6198 102a -2.0658 18.12
95a -7.7339 105a -0.7030 1.91
99a -7.1222 105a -0.7030 57.14
99a -7.1222 106a -0.4560 2.06
99a -7.1222 107a -0.3588 1.47
100a -6.7547 106a -0.4560 4.99
100a -6.7547 107a -0.3588 5.72
100a -6.7547 109a 0.0193 3.1

33 singlet∆E (eV): 5.82Osc. strength : 3.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8068 101a -2.3726 4.29
93a -8.8068 103a -1.7094 1.58
94a -8.6198 102a -2.0658 57.88
94a -8.6198 104a -1.6219 1.54
95a -7.7339 105a -0.7030 2.39
99a -7.1222 105a -0.7030 4.51
99a -7.1222 106a -0.4560 1.96
100a -6.7547 106a -0.4560 6.68
100a -6.7547 107a -0.3588 4.61
100a -6.7547 109a 0.0193 4.29

34 singlet∆E (eV): 5.86Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3824 108a -0.1079 6.18
99a -7.1222 105a -0.7030 8.05
99a -7.1222 106a -0.4560 43.11
99a -7.1222 107a -0.3588 11.47
100a -6.7547 107a -0.3588 3.98
100a -6.7547 108a -0.1079 2.3
100a -6.7547 109a 0.0193 16.69

35 singlet∆E (eV): 5.91Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2185 106a -0.4560 2.53
97a -7.2185 108a -0.1079 6.35
97a -7.2185 110a 0.1228 1.27
98a -7.1907 105a -0.7030 7.75
98a -7.1907 106a -0.4560 24.33
98a -7.1907 107a -0.3588 15.9
98a -7.1907 108a -0.1079 15.51
98a -7.1907 109a 0.0193 5.69
98a -7.1907 111a 0.3548 2.54
99a -7.1222 106a -0.4560 2.83

36 singlet∆E (eV): 5.92Osc. strength : 5.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3824 105a -0.7030 1.1
96a -7.3824 106a -0.4560 2.53
97a -7.2185 105a -0.7030 1.95
97a -7.2185 106a -0.4560 17.7
97a -7.2185 107a -0.3588 5.21
97a -7.2185 108a -0.1079 3.56
97a -7.2185 110a 0.1228 3.34
98a -7.1907 105a -0.7030 1.71
98a -7.1907 106a -0.4560 3.94
98a -7.1907 107a -0.3588 3.38

37 singlet∆E (eV): 5.92Osc. strength : 3.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8068 102a -2.0658 8.39
96a -7.3824 105a -0.7030 1.17
96a -7.3824 106a -0.4560 3.53
96a -7.3824 107a -0.3588 1.15
97a -7.2185 105a -0.7030 2.89
97a -7.2185 106a -0.4560 20.99
97a -7.2185 107a -0.3588 5.35
97a -7.2185 108a -0.1079 7.99
97a -7.2185 110a 0.1228 4.55
98a -7.1907 108a -0.1079 1.71

38 singlet∆E (eV): 5.92Osc. strength : 2.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8068 102a -2.0658 65.21
93a -8.8068 103a -1.7094 2.31
93a -8.8068 104a -1.6219 3.32
94a -8.6198 103a -1.7094 12.15
97a -7.2185 106a -0.4560 3.37
97a -7.2185 108a -0.1079 1.65

39 singlet∆E (eV): 6.00Osc. strength : 3.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.7339 105a -0.7030 2.46
96a -7.3824 106a -0.4560 14.52
96a -7.3824 107a -0.3588 4.98
96a -7.3824 109a 0.0193 1.33
98a -7.1907 105a -0.7030 3.88
99a -7.1222 107a -0.3588 2.49
99a -7.1222 108a -0.1079 17.51
99a -7.1222 109a 0.0193 1.52
100a -6.7547 107a -0.3588 3.79
100a -6.7547 108a -0.1079 31.04

40 singlet∆E (eV): 6.00Osc. strength : 5.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.1907 105a -0.7030 85.33
98a -7.1907 106a -0.4560 4.6
98a -7.1907 108a -0.1079 1.88
99a -7.1222 108a -0.1079 1.32
100a -6.7547 108a -0.1079 1.36

41 singlet∆E (eV): 6.04Osc. strength : 4.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3824 105a -0.7030 1.82
97a -7.2185 105a -0.7030 90.23
97a -7.2185 106a -0.4560 2.45

42 singlet∆E (eV): 6.06Osc. strength : 1.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3824 105a -0.7030 50.99
97a -7.2185 105a -0.7030 3.08
99a -7.1222 107a -0.3588 10.49
100a -6.7547 108a -0.1079 20.54
100a -6.7547 109a 0.0193 3.61
100a -6.7547 111a 0.3548 2.17
100a -6.7547 113a 0.5016 1.22

43 singlet∆E (eV): 6.09Osc. strength : 4.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.3721 101a -2.3726 2.81
96a -7.3824 105a -0.7030 12.59
99a -7.1222 106a -0.4560 16.2
99a -7.1222 107a -0.3588 57.53
99a -7.1222 108a -0.1079 2.13

44 singlet∆E (eV): 6.10Osc. strength : 7.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.3721 101a -2.3726 3.02
92a -9.3721 102a -2.0658 1.24
95a -7.7339 105a -0.7030 2.63
96a -7.3824 105a -0.7030 22.15
96a -7.3824 106a -0.4560 10.51
96a -7.3824 107a -0.3588 3.13
99a -7.1222 106a -0.4560 3.74
99a -7.1222 108a -0.1079 11.17
100a -6.7547 108a -0.1079 26.29
100a -6.7547 109a 0.0193 1.77

45 singlet∆E (eV): 6.10Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4078 101a -2.3726 1.26
92a -9.3721 101a -2.3726 48.47
92a -9.3721 102a -2.0658 19.22
92a -9.3721 103a -1.7094 2.67
92a -9.3721 104a -1.6219 8.85
93a -8.8068 103a -1.7094 1.53
94a -8.6198 103a -1.7094 1.15
94a -8.6198 104a -1.6219 2.28
96a -7.3824 105a -0.7030 3.15
99a -7.1222 107a -0.3588 3.28

46 singlet∆E (eV): 6.15Osc. strength : 4.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4078 101a -2.3726 42.19
91a -9.4078 102a -2.0658 26.56
91a -9.4078 103a -1.7094 13.15
91a -9.4078 104a -1.6219 3.47
93a -8.8068 103a -1.7094 3
94a -8.6198 103a -1.7094 4.31
94a -8.6198 104a -1.6219 1.21

47 singlet∆E (eV): 6.25Osc. strength : 5.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4078 101a -2.3726 1.16
94a -8.6198 103a -1.7094 8.84
94a -8.6198 104a -1.6219 8.15
95a -7.7339 105a -0.7030 1.57
97a -7.2185 106a -0.4560 1.74
100a -6.7547 106a -0.4560 1
100a -6.7547 110a 0.1228 65.12
100a -6.7547 111a 0.3548 1.15
100a -6.7547 113a 0.5016 1.94

48 singlet∆E (eV): 6.27Osc. strength : 6.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4078 101a -2.3726 2.61
93a -8.8068 102a -2.0658 1.81
93a -8.8068 104a -1.6219 1.7
94a -8.6198 103a -1.7094 35.09
94a -8.6198 104a -1.6219 25.89
97a -7.2185 106a -0.4560 1.55
97a -7.2185 107a -0.3588 1.1
100a -6.7547 110a 0.1228 19.51
100a -6.7547 113a 0.5016 1.04

49 singlet∆E (eV): 6.29Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.6198 103a -1.7094 2.31
98a -7.1907 106a -0.4560 46.46
98a -7.1907 107a -0.3588 46.45

50 singlet∆E (eV): 6.31Osc. strength : 1.33E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.3721 101a -2.3726 3.15
93a -8.8068 102a -2.0658 3.1
93a -8.8068 103a -1.7094 8.96
93a -8.8068 104a -1.6219 5.1
94a -8.6198 102a -2.0658 1.6
94a -8.6198 103a -1.7094 24.79
94a -8.6198 104a -1.6219 29.95
96a -7.3824 107a -0.3588 1.7
97a -7.2185 106a -0.4560 3.17
97a -7.2185 107a -0.3588 5.15

51 singlet∆E (eV): 6.32Osc. strength : 5.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.6198 104a -1.6219 13.39
97a -7.2185 106a -0.4560 29.59
97a -7.2185 107a -0.3588 47.62
97a -7.2185 108a -0.1079 1.54
97a -7.2185 110a 0.1228 2.31

52 singlet∆E (eV): 6.35Osc. strength : 1.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3824 106a -0.4560 46.51
96a -7.3824 107a -0.3588 39.54
99a -7.1222 108a -0.1079 5.51

53 singlet∆E (eV): 6.39Osc. strength : 2.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.7339 105a -0.7030 1.09
96a -7.3824 106a -0.4560 1.58
96a -7.3824 107a -0.3588 2.73
96a -7.3824 108a -0.1079 9.3
96a -7.3824 110a 0.1228 1.34
99a -7.1222 106a -0.4560 4.51
99a -7.1222 107a -0.3588 3.69
99a -7.1222 109a 0.0193 3.94
99a -7.1222 110a 0.1228 11.83
99a -7.1222 111a 0.3548 2.96

54 singlet∆E (eV): 6.41Osc. strength : 7.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4078 101a -2.3726 1.49
91a -9.4078 102a -2.0658 1.02
92a -9.3721 102a -2.0658 2.88
92a -9.3721 103a -1.7094 1.16
92a -9.3721 104a -1.6219 2.3
93a -8.8068 102a -2.0658 1.42
93a -8.8068 103a -1.7094 51.37
93a -8.8068 104a -1.6219 4.47
94a -8.6198 104a -1.6219 5.62
96a -7.3824 108a -0.1079 1.58

55 singlet∆E (eV): 6.42Osc. strength : 7.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8068 103a -1.7094 8.47
93a -8.8068 104a -1.6219 1.66
94a -8.6198 104a -1.6219 1.31
96a -7.3824 106a -0.4560 1.49
96a -7.3824 107a -0.3588 5.64
96a -7.3824 108a -0.1079 5.74
99a -7.1222 108a -0.1079 17.05
99a -7.1222 110a 0.1228 13.09
100a -6.7547 109a 0.0193 2.48
100a -6.7547 111a 0.3548 25.01

56 singlet∆E (eV): 6.43Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8068 103a -1.7094 3.97
97a -7.2185 107a -0.3588 3.22
97a -7.2185 108a -0.1079 1.48
98a -7.1907 106a -0.4560 13.96
98a -7.1907 107a -0.3588 22.73
98a -7.1907 108a -0.1079 34.05
98a -7.1907 109a 0.0193 3.56
98a -7.1907 110a 0.1228 1.43
98a -7.1907 111a 0.3548 3.3
98a -7.1907 114a 0.6060 3

57 singlet∆E (eV): 6.46Osc. strength : 5.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8068 104a -1.6219 3.93
95a -7.7339 106a -0.4560 2.47
95a -7.7339 107a -0.3588 1.44
96a -7.3824 106a -0.4560 7.9
96a -7.3824 107a -0.3588 22.97
96a -7.3824 108a -0.1079 2.53
96a -7.3824 110a 0.1228 3.41
96a -7.3824 113a 0.5016 1.15
97a -7.2185 106a -0.4560 1.69
97a -7.2185 107a -0.3588 4.47

58 singlet∆E (eV): 6.47Osc. strength : 5.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.3721 102a -2.0658 16.69
92a -9.3721 103a -1.7094 10.6
92a -9.3721 104a -1.6219 22.06
93a -8.8068 103a -1.7094 1.04
93a -8.8068 104a -1.6219 10.3
96a -7.3824 106a -0.4560 1.4
96a -7.3824 107a -0.3588 5.14
97a -7.2185 106a -0.4560 1.62
97a -7.2185 107a -0.3588 4.81
97a -7.2185 108a -0.1079 3.76

59 singlet∆E (eV): 6.49Osc. strength : 5.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4078 102a -2.0658 1.21
92a -9.3721 102a -2.0658 6.36
92a -9.3721 103a -1.7094 5.19
92a -9.3721 104a -1.6219 10.26
93a -8.8068 103a -1.7094 6.29
95a -7.7339 107a -0.3588 1.12
96a -7.3824 107a -0.3588 1.59
97a -7.2185 106a -0.4560 8.53
97a -7.2185 107a -0.3588 14.29
97a -7.2185 108a -0.1079 18.49

60 singlet∆E (eV): 6.49Osc. strength : 3.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4078 102a -2.0658 32.76
91a -9.4078 103a -1.7094 51.42
91a -9.4078 104a -1.6219 8.29
93a -8.8068 103a -1.7094 1.13

61 singlet∆E (eV): 6.52Osc. strength : 5.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8068 104a -1.6219 5.78
95a -7.7339 105a -0.7030 1.36
95a -7.7339 106a -0.4560 3.76
95a -7.7339 107a -0.3588 5.08
95a -7.7339 109a 0.0193 1.66
97a -7.2185 108a -0.1079 2.35
99a -7.1222 109a 0.0193 1.35
99a -7.1222 111a 0.3548 1.18
100a -6.7547 109a 0.0193 1.08
100a -6.7547 110a 0.1228 1.2

62 singlet∆E (eV): 6.52Osc. strength : 1.72E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.3721 102a -2.0658 2.04
92a -9.3721 103a -1.7094 3.11
92a -9.3721 104a -1.6219 6.41
93a -8.8068 102a -2.0658 2.58
93a -8.8068 104a -1.6219 33.23
95a -7.7339 106a -0.4560 6.87
95a -7.7339 107a -0.3588 3.32
95a -7.7339 109a 0.0193 1.61
98a -7.1907 108a -0.1079 1.22
99a -7.1222 110a 0.1228 1.75

63 singlet∆E (eV): 6.53Osc. strength : 7.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.3721 103a -1.7094 1.05
92a -9.3721 104a -1.6219 2.51
93a -8.8068 102a -2.0658 1.16
93a -8.8068 104a -1.6219 15.86
95a -7.7339 105a -0.7030 1.35
95a -7.7339 106a -0.4560 26.95
95a -7.7339 107a -0.3588 14.34
95a -7.7339 109a 0.0193 6.76
96a -7.3824 107a -0.3588 1.15
99a -7.1222 108a -0.1079 2.77

64 singlet∆E (eV): 6.55Osc. strength : 2.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8068 104a -1.6219 2.18
96a -7.3824 107a -0.3588 1.17
96a -7.3824 108a -0.1079 3.21
96a -7.3824 111a 0.3548 2.44
99a -7.1222 108a -0.1079 2.92
99a -7.1222 109a 0.0193 26.67
99a -7.1222 110a 0.1228 19.7
99a -7.1222 111a 0.3548 6.06
100a -6.7547 111a 0.3548 1.63
100a -6.7547 112a 0.4599 3.58

65 singlet∆E (eV): 6.59Osc. strength : 1.02E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.8128 101a -2.3726 1.14
95a -7.7339 105a -0.7030 1.44
95a -7.7339 106a -0.4560 22.51
99a -7.1222 109a 0.0193 11.77
99a -7.1222 110a 0.1228 1.82
99a -7.1222 111a 0.3548 1.26
100a -6.7547 105a -0.7030 1.65
100a -6.7547 108a -0.1079 3.29
100a -6.7547 111a 0.3548 1.93
100a -6.7547 112a 0.4599 13.83

66 singlet∆E (eV): 6.60Osc. strength : 2.75E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.8128 101a -2.3726 6.29
95a -7.7339 105a -0.7030 7.8
95a -7.7339 106a -0.4560 10.81
95a -7.7339 107a -0.3588 27.86
95a -7.7339 108a -0.1079 1.26
96a -7.3824 108a -0.1079 1.36
100a -6.7547 105a -0.7030 4.13
100a -6.7547 107a -0.3588 2.65
100a -6.7547 110a 0.1228 1.08
100a -6.7547 112a 0.4599 4.18

67 singlet∆E (eV): 6.63Osc. strength : 5.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8068 104a -1.6219 1.79
98a -7.1907 108a -0.1079 6.68
98a -7.1907 109a 0.0193 21.36
98a -7.1907 110a 0.1228 10.11
98a -7.1907 111a 0.3548 21.58
98a -7.1907 112a 0.4599 3.43
98a -7.1907 116a 0.7609 21.54

68 singlet∆E (eV): 6.65Osc. strength : 1.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3824 108a -0.1079 6.67
96a -7.3824 110a 0.1228 1.2
97a -7.2185 108a -0.1079 23.69
97a -7.2185 109a 0.0193 4.13
97a -7.2185 110a 0.1228 36.04
97a -7.2185 112a 0.4599 7.52
97a -7.2185 114a 0.6060 1.13
97a -7.2185 115a 0.7359 3.91
99a -7.1222 109a 0.0193 1.89
99a -7.1222 110a 0.1228 1.83

69 singlet∆E (eV): 6.66Osc. strength : 2.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.8128 101a -2.3726 3.53
96a -7.3824 108a -0.1079 21.46
96a -7.3824 109a 0.0193 1.12
96a -7.3824 110a 0.1228 8.03
96a -7.3824 111a 0.3548 1.23
96a -7.3824 116a 0.7609 1.32
97a -7.2185 108a -0.1079 3.51
97a -7.2185 110a 0.1228 5.43
99a -7.1222 108a -0.1079 1.31
99a -7.1222 109a 0.0193 10.06

70 singlet∆E (eV): 6.69Osc. strength : 4.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.8128 101a -2.3726 85.69
95a -7.7339 106a -0.4560 2.27
95a -7.7339 107a -0.3588 2.85

71 singlet∆E (eV): 6.70Osc. strength : 5.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3824 108a -0.1079 3.26
96a -7.3824 110a 0.1228 1.41
97a -7.2185 108a -0.1079 1.88
97a -7.2185 110a 0.1228 2.15
97a -7.2185 112a 0.4599 5.3
97a -7.2185 115a 0.7359 57.72
97a -7.2185 117a 0.8275 1.67
98a -7.1907 115a 0.7359 2.68
99a -7.1222 109a 0.0193 3.2
99a -7.1222 110a 0.1228 1.43

72 singlet∆E (eV): 6.70Osc. strength : 5.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3824 108a -0.1079 10.17
96a -7.3824 109a 0.0193 3.41
96a -7.3824 110a 0.1228 5.02
96a -7.3824 111a 0.3548 1.19
96a -7.3824 116a 0.7609 2.48
97a -7.2185 108a -0.1079 4.29
97a -7.2185 110a 0.1228 4.88
97a -7.2185 115a 0.7359 11.46
98a -7.1907 116a 0.7609 1.86
99a -7.1222 109a 0.0193 10.03

73 singlet∆E (eV): 6.72Osc. strength : 2.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2185 116a 0.7609 2
98a -7.1907 108a -0.1079 8.57
98a -7.1907 109a 0.0193 23.38
98a -7.1907 111a 0.3548 3.02
98a -7.1907 114a 0.6060 3.67
98a -7.1907 116a 0.7609 46.46
98a -7.1907 119a 1.0053 1.76

74 singlet∆E (eV): 6.75Osc. strength : 3.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3824 109a 0.0193 7.72
96a -7.3824 110a 0.1228 1.18
96a -7.3824 111a 0.3548 1.55
96a -7.3824 112a 0.4599 8.77
96a -7.3824 115a 0.7359 8.83
96a -7.3824 116a 0.7609 1.31
97a -7.2185 109a 0.0193 4.04
99a -7.1222 108a -0.1079 4.06
99a -7.1222 110a 0.1228 1.91
99a -7.1222 112a 0.4599 9.54

75 singlet∆E (eV): 6.76Osc. strength : 4.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3824 115a 0.7359 1.29
97a -7.2185 108a -0.1079 3.03
97a -7.2185 109a 0.0193 63.5
97a -7.2185 111a 0.3548 1.14
97a -7.2185 112a 0.4599 5.26
97a -7.2185 113a 0.5016 2.28
97a -7.2185 114a 0.6060 2.95
97a -7.2185 115a 0.7359 4.34
98a -7.1907 109a 0.0193 2.59
99a -7.1222 112a 0.4599 1.37

76 singlet∆E (eV): 6.77Osc. strength : 9.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3824 108a -0.1079 2.99
96a -7.3824 110a 0.1228 5.97
96a -7.3824 116a 0.7609 1.57
97a -7.2185 109a 0.0193 1.49
98a -7.1907 108a -0.1079 1.77
98a -7.1907 109a 0.0193 1.33
98a -7.1907 110a 0.1228 8.25
98a -7.1907 116a 0.7609 1.17
99a -7.1222 110a 0.1228 1.4
99a -7.1222 111a 0.3548 1.73

77 singlet∆E (eV): 6.78Osc. strength : 8.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3824 116a 0.7609 1.62
97a -7.2185 110a 0.1228 2.92
98a -7.1907 108a -0.1079 4.15
98a -7.1907 109a 0.0193 1.91
98a -7.1907 110a 0.1228 46.74
98a -7.1907 112a 0.4599 3.07
98a -7.1907 113a 0.5016 4.06
98a -7.1907 114a 0.6060 2.38
98a -7.1907 116a 0.7609 6.64
98a -7.1907 117a 0.8275 1.33

78 singlet∆E (eV): 6.79Osc. strength : 6.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.9849 101a -2.3726 32.7
96a -7.3824 108a -0.1079 2.56
96a -7.3824 109a 0.0193 4.96
96a -7.3824 110a 0.1228 2.49
96a -7.3824 111a 0.3548 1.47
96a -7.3824 115a 0.7359 2.58
96a -7.3824 116a 0.7609 5.49
99a -7.1222 109a 0.0193 4.46
99a -7.1222 110a 0.1228 1.67
99a -7.1222 111a 0.3548 6.6

79 singlet∆E (eV): 6.80Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.9849 101a -2.3726 60.96
96a -7.3824 109a 0.0193 3.17
96a -7.3824 115a 0.7359 1.47
96a -7.3824 116a 0.7609 3.62
99a -7.1222 109a 0.0193 2.31
99a -7.1222 111a 0.3548 2.58
99a -7.1222 115a 0.7359 3.17
99a -7.1222 116a 0.7609 6.65
100a -6.7547 114a 0.6060 1.01
100a -6.7547 116a 0.7609 3.23

80 singlet∆E (eV): 6.82Osc. strength : 3.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3824 108a -0.1079 1.14
96a -7.3824 109a 0.0193 12.78
96a -7.3824 110a 0.1228 21.33
96a -7.3824 111a 0.3548 3.22
96a -7.3824 115a 0.7359 3.3
96a -7.3824 116a 0.7609 2.25
98a -7.1907 110a 0.1228 3.38
99a -7.1222 108a -0.1079 1.16
99a -7.1222 109a 0.0193 2.23
99a -7.1222 110a 0.1228 3.72

81 singlet∆E (eV): 6.91Osc. strength : 4.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.7339 109a 0.0193 1.4
96a -7.3824 109a 0.0193 6.33
96a -7.3824 110a 0.1228 5.82
96a -7.3824 115a 0.7359 3.34
99a -7.1222 109a 0.0193 2.91
99a -7.1222 110a 0.1228 1.77
99a -7.1222 111a 0.3548 9.77
99a -7.1222 112a 0.4599 6.9
99a -7.1222 115a 0.7359 5.64
100a -6.7547 111a 0.3548 2.54

82 singlet∆E (eV): 6.92Osc. strength : 6.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.8128 102a -2.0658 1.39
95a -7.7339 105a -0.7030 8.56
95a -7.7339 106a -0.4560 1.69
95a -7.7339 108a -0.1079 3.89
95a -7.7339 109a 0.0193 6.72
96a -7.3824 108a -0.1079 1.56
96a -7.3824 112a 0.4599 1.52
96a -7.3824 115a 0.7359 2.75
99a -7.1222 109a 0.0193 1.88
99a -7.1222 111a 0.3548 10.72

83 singlet∆E (eV): 6.93Osc. strength : 3.51E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.8128 102a -2.0658 11.37
92a -9.3721 103a -1.7094 1.93
95a -7.7339 105a -0.7030 15.91
95a -7.7339 106a -0.4560 3.16
95a -7.7339 108a -0.1079 6.95
95a -7.7339 109a 0.0193 12.35
96a -7.3824 109a 0.0193 5.2
99a -7.1222 111a 0.3548 7.3
99a -7.1222 115a 0.7359 1.07
100a -6.7547 106a -0.4560 1.07

84 singlet∆E (eV): 6.96Osc. strength : 8.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.3721 103a -1.7094 51.14
92a -9.3721 104a -1.6219 27.05
95a -7.7339 107a -0.3588 1.62
95a -7.7339 109a 0.0193 8
96a -7.3824 109a 0.0193 1.5
99a -7.1222 112a 0.4599 1.15

85 singlet∆E (eV): 6.96Osc. strength : 8.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.8128 102a -2.0658 7.28
92a -9.3721 103a -1.7094 8.77
92a -9.3721 104a -1.6219 4.85
95a -7.7339 105a -0.7030 3.66
95a -7.7339 107a -0.3588 6.09
95a -7.7339 109a 0.0193 18.1
95a -7.7339 111a 0.3548 1.05
96a -7.3824 109a 0.0193 3.29
96a -7.3824 110a 0.1228 1.53
97a -7.2185 112a 0.4599 3.52

86 singlet∆E (eV): 6.97Osc. strength : 2.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.7339 107a -0.3588 1.12
95a -7.7339 109a 0.0193 2.2
96a -7.3824 108a -0.1079 2.54
96a -7.3824 109a 0.0193 3.95
97a -7.2185 108a -0.1079 1.6
97a -7.2185 109a 0.0193 3.12
97a -7.2185 112a 0.4599 17.15
97a -7.2185 113a 0.5016 6.01
97a -7.2185 114a 0.6060 1.28
98a -7.1907 109a 0.0193 8.92

87 singlet∆E (eV): 6.97Osc. strength : 4.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.8128 102a -2.0658 14.34
95a -7.7339 109a 0.0193 1.31
97a -7.2185 109a 0.0193 7.72
97a -7.2185 111a 0.3548 2.87
97a -7.2185 112a 0.4599 9.1
97a -7.2185 113a 0.5016 3.53
97a -7.2185 117a 0.8275 1.44
98a -7.1907 109a 0.0193 12.93
98a -7.1907 110a 0.1228 3.71
98a -7.1907 111a 0.3548 23.43

88 singlet∆E (eV): 6.98Osc. strength : 9.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.8128 102a -2.0658 58.75
95a -7.7339 105a -0.7030 6.54
95a -7.7339 108a -0.1079 1.82
97a -7.2185 109a 0.0193 2.26
97a -7.2185 112a 0.4599 4.34
97a -7.2185 113a 0.5016 1.7
98a -7.1907 111a 0.3548 1.21
100a -6.7547 117a 0.8275 3.11
100a -6.7547 118a 0.8875 1.87

89 singlet∆E (eV): 6.99Osc. strength : 5.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.8128 102a -2.0658 2.17
95a -7.7339 105a -0.7030 2.18
95a -7.7339 107a -0.3588 2.21
95a -7.7339 108a -0.1079 1.66
95a -7.7339 109a 0.0193 24.33
95a -7.7339 111a 0.3548 1.42
96a -7.3824 108a -0.1079 1.56
96a -7.3824 109a 0.0193 17.61
96a -7.3824 110a 0.1228 1.76
97a -7.2185 109a 0.0193 1.1

90 singlet∆E (eV): 7.01Osc. strength : 4.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.7339 108a -0.1079 19.44
95a -7.7339 113a 0.5016 1.57
96a -7.3824 110a 0.1228 4.62
99a -7.1222 111a 0.3548 7.42
99a -7.1222 118a 0.8875 1
100a -6.7547 111a 0.3548 1.56
100a -6.7547 112a 0.4599 1.51
100a -6.7547 116a 0.7609 3.81
100a -6.7547 117a 0.8275 16.01
100a -6.7547 118a 0.8875 12.41

91 singlet∆E (eV): 7.02Osc. strength : 1.04E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.7339 105a -0.7030 1.46
95a -7.7339 107a -0.3588 1.39
95a -7.7339 108a -0.1079 34.52
95a -7.7339 109a 0.0193 3.4
95a -7.7339 110a 0.1228 1.1
95a -7.7339 113a 0.5016 2.52
96a -7.3824 110a 0.1228 4.88
96a -7.3824 113a 0.5016 1.54
98a -7.1907 111a 0.3548 1.81
99a -7.1222 111a 0.3548 2.79

92 singlet∆E (eV): 7.04Osc. strength : 6.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4078 103a -1.7094 1.02
91a -9.4078 104a -1.6219 7.45
95a -7.7339 105a -0.7030 2.01
95a -7.7339 107a -0.3588 1.52
95a -7.7339 108a -0.1079 8.78
96a -7.3824 108a -0.1079 1.17
96a -7.3824 109a 0.0193 1.85
96a -7.3824 110a 0.1228 3.33
96a -7.3824 113a 0.5016 2.22
98a -7.1907 111a 0.3548 2.42

93 singlet∆E (eV): 7.04Osc. strength : 7.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.9849 102a -2.0658 1.19
91a -9.4078 103a -1.7094 10.83
91a -9.4078 104a -1.6219 75.3
99a -7.1222 114a 0.6060 2.12

94 singlet∆E (eV): 7.05Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.9849 102a -2.0658 2.08
91a -9.4078 104a -1.6219 1.81
95a -7.7339 109a 0.0193 1.51
96a -7.3824 109a 0.0193 5.99
96a -7.3824 110a 0.1228 2.79
96a -7.3824 112a 0.4599 4.78
96a -7.3824 114a 0.6060 2.78
99a -7.1222 111a 0.3548 2.13
99a -7.1222 113a 0.5016 7.28
99a -7.1222 114a 0.6060 11.64

95 singlet∆E (eV): 7.07Osc. strength : 2.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.9849 102a -2.0658 3.5
97a -7.2185 112a 0.4599 1.51
98a -7.1907 108a -0.1079 1.43
98a -7.1907 109a 0.0193 1.85
98a -7.1907 110a 0.1228 8.19
98a -7.1907 111a 0.3548 1.17
98a -7.1907 112a 0.4599 29.51
98a -7.1907 113a 0.5016 3.58
98a -7.1907 114a 0.6060 17.98
98a -7.1907 117a 0.8275 1.21

96 singlet∆E (eV): 7.07Osc. strength : 2.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.9849 102a -2.0658 11.97
96a -7.3824 110a 0.1228 1.31
98a -7.1907 110a 0.1228 1.13
98a -7.1907 112a 0.4599 4.87
98a -7.1907 113a 0.5016 1.17
98a -7.1907 114a 0.6060 2.78
99a -7.1222 112a 0.4599 1.96
99a -7.1222 113a 0.5016 5.61
100a -6.7547 115a 0.7359 44.01
100a -6.7547 117a 0.8275 2.29

97 singlet∆E (eV): 7.08Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.9849 102a -2.0658 74.9
99a -7.1222 113a 0.5016 1.63
100a -6.7547 115a 0.7359 8.96
100a -6.7547 119a 1.0053 1.31
100a -6.7547 120a 1.1040 1.33

98 singlet∆E (eV): 7.09Osc. strength : 6.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2185 113a 0.5016 1.84
98a -7.1907 108a -0.1079 2.84
98a -7.1907 110a 0.1228 2.28
98a -7.1907 112a 0.4599 2.05
98a -7.1907 113a 0.5016 48.79
98a -7.1907 114a 0.6060 19.65
98a -7.1907 118a 0.8875 2.21
98a -7.1907 119a 1.0053 5.34
98a -7.1907 121a 1.2642 1.52
99a -7.1222 113a 0.5016 1.26

99 singlet∆E (eV): 7.11Osc. strength : 1.77E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.6198 105a -0.7030 1.14
95a -7.7339 105a -0.7030 6.45
95a -7.7339 107a -0.3588 2.77
95a -7.7339 108a -0.1079 1.58
96a -7.3824 109a 0.0193 1.88
96a -7.3824 110a 0.1228 2.62
96a -7.3824 112a 0.4599 4.97
96a -7.3824 114a 0.6060 1.39
99a -7.1222 114a 0.6060 14.36
99a -7.1222 116a 0.7609 2.51

100 singlet∆E (eV): 7.13Osc. strength : 1.27E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2185 108a -0.1079 1.18
97a -7.2185 110a 0.1228 1.68
97a -7.2185 111a 0.3548 55.11
97a -7.2185 112a 0.4599 10.74
97a -7.2185 113a 0.5016 2.12
97a -7.2185 114a 0.6060 13.45
97a -7.2185 116a 0.7609 1.98
97a -7.2185 118a 0.8875 2.75
98a -7.1907 111a 0.3548 1.95

101 singlet∆E (eV): 7.14Osc. strength : 4.88E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3824 111a 0.3548 1.53
96a -7.3824 116a 0.7609 1.3
97a -7.2185 111a 0.3548 1.04
99a -7.1222 111a 0.3548 2.32
99a -7.1222 112a 0.4599 3.13
99a -7.1222 113a 0.5016 2.59
99a -7.1222 114a 0.6060 5.54
99a -7.1222 116a 0.7609 3.13
99a -7.1222 117a 0.8275 2.05
100a -6.7547 114a 0.6060 1.87

102 singlet∆E (eV): 7.16Osc. strength : 2.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.6198 105a -0.7030 4.04
95a -7.7339 110a 0.1228 1.12
96a -7.3824 111a 0.3548 24.81
96a -7.3824 113a 0.5016 1.46
96a -7.3824 114a 0.6060 5.42
96a -7.3824 116a 0.7609 2.24
96a -7.3824 118a 0.8875 1.71
99a -7.1222 111a 0.3548 2.34
99a -7.1222 113a 0.5016 4.38
99a -7.1222 114a 0.6060 5.82

103 singlet∆E (eV): 7.17Osc. strength : 6.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.6198 105a -0.7030 1.51
96a -7.3824 109a 0.0193 1.53
96a -7.3824 111a 0.3548 8.1
97a -7.2185 109a 0.0193 1.59
97a -7.2185 111a 0.3548 9.64
97a -7.2185 114a 0.6060 14.87
97a -7.2185 117a 0.8275 1.09
99a -7.1222 116a 0.7609 3.96
99a -7.1222 117a 0.8275 3.02
100a -6.7547 116a 0.7609 11.8

104 singlet∆E (eV): 7.17Osc. strength : 5.09E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3824 111a 0.3548 6.19
97a -7.2185 109a 0.0193 3.18
97a -7.2185 111a 0.3548 15.59
97a -7.2185 113a 0.5016 1.6
97a -7.2185 114a 0.6060 30.62
97a -7.2185 117a 0.8275 1.51
97a -7.2185 123a 1.4437 2
98a -7.1907 114a 0.6060 1.47
99a -7.1222 114a 0.6060 3.12
99a -7.1222 116a 0.7609 1.89

105 singlet∆E (eV): 7.18Osc. strength : 5.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.4891 101a -2.3726 1.12
90a -9.8128 105a -0.7030 2.56
94a -8.6198 105a -0.7030 77.81
95a -7.7339 110a 0.1228 2.17
96a -7.3824 111a 0.3548 2.18
100a -6.7547 116a 0.7609 1.61
100a -6.7547 120a 1.1040 2.67

106 singlet∆E (eV): 7.20Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.6198 105a -0.7030 3.58
95a -7.7339 110a 0.1228 2.84
96a -7.3824 109a 0.0193 1.51
96a -7.3824 110a 0.1228 1.71
96a -7.3824 111a 0.3548 9.79
96a -7.3824 112a 0.4599 13.22
96a -7.3824 114a 0.6060 11.93
96a -7.3824 118a 0.8875 1.05
99a -7.1222 110a 0.1228 1.38
99a -7.1222 111a 0.3548 2.96

107 singlet∆E (eV): 7.21Osc. strength : 4.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.6198 105a -0.7030 2.81
95a -7.7339 108a -0.1079 1.7
95a -7.7339 110a 0.1228 9.43
96a -7.3824 110a 0.1228 2.36
96a -7.3824 111a 0.3548 4.27
96a -7.3824 112a 0.4599 1.78
96a -7.3824 113a 0.5016 12.05
96a -7.3824 114a 0.6060 5.82
96a -7.3824 118a 0.8875 1.42
97a -7.2185 113a 0.5016 3.18

108 singlet∆E (eV): 7.24Osc. strength : 4.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.6198 105a -0.7030 1.02
95a -7.7339 106a -0.4560 1.37
95a -7.7339 108a -0.1079 4.47
95a -7.7339 110a 0.1228 55.72
95a -7.7339 111a 0.3548 3.77
95a -7.7339 113a 0.5016 1.87
96a -7.3824 110a 0.1228 1.01
96a -7.3824 111a 0.3548 3.49
96a -7.3824 112a 0.4599 1.13
99a -7.1222 117a 0.8275 11.54

109 singlet∆E (eV): 7.26Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3824 113a 0.5016 1.55
97a -7.2185 110a 0.1228 6.96
97a -7.2185 112a 0.4599 8.47
97a -7.2185 113a 0.5016 32.98
97a -7.2185 114a 0.6060 3.79
97a -7.2185 115a 0.7359 1.73
97a -7.2185 116a 0.7609 1.04
97a -7.2185 117a 0.8275 5.1
97a -7.2185 118a 0.8875 19.31
97a -7.2185 120a 1.1040 1.46

110 singlet∆E (eV): 7.27Osc. strength : 5.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.7339 110a 0.1228 1.04
96a -7.3824 113a 0.5016 1.01
97a -7.2185 113a 0.5016 2.01
97a -7.2185 117a 0.8275 1.38
98a -7.1907 109a 0.0193 1.21
98a -7.1907 110a 0.1228 1.01
98a -7.1907 112a 0.4599 22.25
98a -7.1907 113a 0.5016 15.76
98a -7.1907 114a 0.6060 10.51
98a -7.1907 115a 0.7359 1.9

111 singlet∆E (eV): 7.28Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5993 101a -2.3726 1.12
88a -10.4891 101a -2.3726 5.3
93a -8.8068 105a -0.7030 2.22
96a -7.3824 111a 0.3548 3.47
96a -7.3824 112a 0.4599 11.35
96a -7.3824 114a 0.6060 3.64
96a -7.3824 117a 0.8275 2.4
98a -7.1907 112a 0.4599 1.11
98a -7.1907 114a 0.6060 1.1
99a -7.1222 113a 0.5016 3.8

112 singlet∆E (eV): 7.29Osc. strength : 3.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8161 101a -2.3726 3.28
87a -10.5993 101a -2.3726 13.26
88a -10.4891 101a -2.3726 47.08
93a -8.8068 105a -0.7030 10.73
96a -7.3824 112a 0.4599 5.14
99a -7.1222 113a 0.5016 1.14
99a -7.1222 118a 0.8875 2.49

113 singlet∆E (eV): 7.31Osc. strength : 3.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.4891 101a -2.3726 1.12
93a -8.8068 105a -0.7030 1.58
95a -7.7339 110a 0.1228 1.19
96a -7.3824 112a 0.4599 3.23
96a -7.3824 113a 0.5016 14.28
96a -7.3824 117a 0.8275 4.59
98a -7.1907 111a 0.3548 3.46
98a -7.1907 112a 0.4599 10.54
98a -7.1907 113a 0.5016 3.61
98a -7.1907 114a 0.6060 6.66

114 singlet∆E (eV): 7.31Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8068 105a -0.7030 14.77
96a -7.3824 112a 0.4599 10.56
96a -7.3824 117a 0.8275 1.02
97a -7.2185 117a 0.8275 1.27
98a -7.1907 111a 0.3548 1.97
98a -7.1907 112a 0.4599 3.39
98a -7.1907 113a 0.5016 1.35
98a -7.1907 114a 0.6060 1.77
98a -7.1907 117a 0.8275 13.35
99a -7.1222 112a 0.4599 1.07

115 singlet∆E (eV): 7.32Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5993 101a -2.3726 2.41
88a -10.4891 101a -2.3726 11.05
93a -8.8068 105a -0.7030 56
94a -8.6198 106a -0.4560 4.91
96a -7.3824 112a 0.4599 1.96
98a -7.1907 117a 0.8275 3.85
100a -6.7547 121a 1.2642 2.6
100a -6.7547 123a 1.4437 1.37

116 singlet∆E (eV): 7.33Osc. strength : 1.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.7339 110a 0.1228 1.09
96a -7.3824 111a 0.3548 1.54
96a -7.3824 112a 0.4599 2.42
96a -7.3824 113a 0.5016 15.38
97a -7.2185 111a 0.3548 3.44
97a -7.2185 112a 0.4599 2.07
97a -7.2185 113a 0.5016 9.41
97a -7.2185 114a 0.6060 2.36
97a -7.2185 117a 0.8275 9.41
97a -7.2185 118a 0.8875 13.44

117 singlet∆E (eV): 7.34Osc. strength : 3.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3824 111a 0.3548 3.24
96a -7.3824 112a 0.4599 4.61
96a -7.3824 113a 0.5016 12.6
97a -7.2185 111a 0.3548 1.73
97a -7.2185 113a 0.5016 9.78
97a -7.2185 114a 0.6060 1.76
97a -7.2185 117a 0.8275 15.99
97a -7.2185 118a 0.8875 12.69
98a -7.1907 112a 0.4599 1.7
98a -7.1907 117a 0.8275 6.8

118 singlet∆E (eV): 7.35Osc. strength : 6.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8068 105a -0.7030 4.48
93a -8.8068 108a -0.1079 1.94
94a -8.6198 106a -0.4560 70.55
94a -8.6198 107a -0.3588 8.07
94a -8.6198 109a 0.0193 1.42
95a -7.7339 111a 0.3548 1.99
96a -7.3824 111a 0.3548 1.62

119 singlet∆E (eV): 7.40Osc. strength : 7.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8068 106a -0.4560 2.77
94a -8.6198 106a -0.4560 1.08
94a -8.6198 108a -0.1079 1.09
95a -7.7339 111a 0.3548 13.35
95a -7.7339 113a 0.5016 1.55
96a -7.3824 112a 0.4599 1.76
96a -7.3824 113a 0.5016 4.34
96a -7.3824 114a 0.6060 29.15
96a -7.3824 117a 0.8275 10.74
96a -7.3824 118a 0.8875 7.02

120 singlet∆E (eV): 7.41Osc. strength : 5.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5993 101a -2.3726 5.17
90a -9.8128 103a -1.7094 1.2
95a -7.7339 110a 0.1228 3.24
95a -7.7339 111a 0.3548 39.04
95a -7.7339 117a 0.8275 1.48
95a -7.7339 119a 1.0053 1.11
96a -7.3824 112a 0.4599 1.17
96a -7.3824 114a 0.6060 5.43
96a -7.3824 118a 0.8875 1.23
100a -6.7547 121a 1.2642 3.19

121 singlet∆E (eV): 7.42Osc. strength : 6.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5993 101a -2.3726 3.76
90a -9.8128 103a -1.7094 71.06
90a -9.8128 105a -0.7030 10.95
94a -8.6198 107a -0.3588 2.44
95a -7.7339 111a 0.3548 1.44

122 singlet∆E (eV): 7.43Osc. strength : 4.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5993 101a -2.3726 10.79
95a -7.7339 110a 0.1228 2.22
95a -7.7339 111a 0.3548 18.06
95a -7.7339 112a 0.4599 3.29
96a -7.3824 113a 0.5016 1.68
96a -7.3824 114a 0.6060 2.35
96a -7.3824 118a 0.8875 1.44
99a -7.1222 117a 0.8275 1.43
99a -7.1222 118a 0.8875 1.46
100a -6.7547 121a 1.2642 2.28

123 singlet∆E (eV): 7.45Osc. strength : 5.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.8128 103a -1.7094 2.12
93a -8.8068 106a -0.4560 1.07
95a -7.7339 110a 0.1228 1.15
95a -7.7339 112a 0.4599 37.14
95a -7.7339 113a 0.5016 33.22
95a -7.7339 114a 0.6060 2.92
95a -7.7339 115a 0.7359 3.31
95a -7.7339 116a 0.7609 1.05
95a -7.7339 120a 1.1040 1.76
99a -7.1222 119a 1.0053 2.62

124 singlet∆E (eV): 7.46Osc. strength : 4.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5993 101a -2.3726 37
87a -10.5993 102a -2.0658 3.56
88a -10.4891 101a -2.3726 10.5
90a -9.8128 103a -1.7094 6.6
93a -8.8068 106a -0.4560 2.84
94a -8.6198 106a -0.4560 1.42
94a -8.6198 107a -0.3588 10.78
100a -6.7547 122a 1.3666 1.19
100a -6.7547 123a 1.4437 12.05

125 singlet∆E (eV): 7.47Osc. strength : 9.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5993 101a -2.3726 10.18
87a -10.5993 102a -2.0658 1.87
88a -10.4891 101a -2.3726 2.88
93a -8.8068 106a -0.4560 17.82
94a -8.6198 106a -0.4560 5.72
94a -8.6198 107a -0.3588 43.18
94a -8.6198 108a -0.1079 1.21
95a -7.7339 113a 0.5016 1.57
100a -6.7547 123a 1.4437 3.09

126 singlet∆E (eV): 7.49Osc. strength : 2.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.8128 103a -1.7094 2.1
90a -9.8128 105a -0.7030 1.56
93a -8.8068 106a -0.4560 40.55
93a -8.8068 107a -0.3588 7.12
93a -8.8068 108a -0.1079 1.12
94a -8.6198 106a -0.4560 1.19
94a -8.6198 107a -0.3588 15.64
94a -8.6198 108a -0.1079 5.73
95a -7.7339 111a 0.3548 1.31
95a -7.7339 113a 0.5016 2.78

127 singlet∆E (eV): 7.51Osc. strength : 5.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.8128 105a -0.7030 1.26
93a -8.8068 106a -0.4560 1.11
95a -7.7339 112a 0.4599 10.64
95a -7.7339 113a 0.5016 2.65
95a -7.7339 114a 0.6060 2.44
96a -7.3824 111a 0.3548 1.12
96a -7.3824 112a 0.4599 3.52
96a -7.3824 113a 0.5016 4.28
96a -7.3824 114a 0.6060 1.69
96a -7.3824 117a 0.8275 11.92

128 singlet∆E (eV): 7.52Osc. strength : 3.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5993 102a -2.0658 1.26
88a -10.4891 102a -2.0658 6.6
90a -9.8128 103a -1.7094 4.04
90a -9.8128 104a -1.6219 7.2
90a -9.8128 105a -0.7030 21.01
91a -9.4078 105a -0.7030 1.23
93a -8.8068 106a -0.4560 3.67
93a -8.8068 107a -0.3588 3.36
94a -8.6198 107a -0.3588 4.4
94a -8.6198 108a -0.1079 1.03

129 singlet∆E (eV): 7.53Osc. strength : 2.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5993 101a -2.3726 1.54
89a -9.9849 103a -1.7094 5.64
93a -8.8068 106a -0.4560 1.2
95a -7.7339 112a 0.4599 1.34
95a -7.7339 113a 0.5016 3.7
96a -7.3824 112a 0.4599 1.02
96a -7.3824 117a 0.8275 2.52
97a -7.2185 114a 0.6060 1.59
97a -7.2185 117a 0.8275 4.21
97a -7.2185 118a 0.8875 3.75

130 singlet∆E (eV): 7.54Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8161 101a -2.3726 1.4
87a -10.5993 102a -2.0658 5.58
88a -10.4891 102a -2.0658 35.66
89a -9.9849 103a -1.7094 4.63
90a -9.8128 104a -1.6219 2.57
90a -9.8128 105a -0.7030 6.91
93a -8.8068 106a -0.4560 2.7
95a -7.7339 108a -0.1079 1.2
95a -7.7339 112a 0.4599 5.74
95a -7.7339 113a 0.5016 11.16

131 singlet∆E (eV): 7.54Osc. strength : 9.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.4891 102a -2.0658 6.6
90a -9.8128 103a -1.7094 1.02
90a -9.8128 104a -1.6219 2.17
90a -9.8128 105a -0.7030 3.57
97a -7.2185 112a 0.4599 1.92
97a -7.2185 114a 0.6060 7.54
97a -7.2185 115a 0.7359 3.03
97a -7.2185 117a 0.8275 28.05
97a -7.2185 118a 0.8875 17.64
97a -7.2185 119a 1.0053 1.79

132 singlet∆E (eV): 7.54Osc. strength : 3.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5993 102a -2.0658 3.06
88a -10.4891 102a -2.0658 20.96
89a -9.9849 103a -1.7094 2.55
90a -9.8128 103a -1.7094 3.47
90a -9.8128 104a -1.6219 13.27
90a -9.8128 105a -0.7030 16.32
95a -7.7339 112a 0.4599 5.31
95a -7.7339 113a 0.5016 11.88
95a -7.7339 114a 0.6060 1.42
97a -7.2185 114a 0.6060 1.11

133 singlet∆E (eV): 7.55Osc. strength : 9.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3824 117a 0.8275 1.02
97a -7.2185 115a 0.7359 2.02
97a -7.2185 118a 0.8875 2.46
98a -7.1907 111a 0.3548 1.45
98a -7.1907 114a 0.6060 9.61
98a -7.1907 115a 0.7359 26.83
98a -7.1907 118a 0.8875 15.7
98a -7.1907 119a 1.0053 17.94
98a -7.1907 121a 1.2642 1.43
98a -7.1907 122a 1.3666 1.17

134 singlet∆E (eV): 7.56Osc. strength : 2.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.4891 102a -2.0658 2.11
89a -9.9849 103a -1.7094 57.56
96a -7.3824 117a 0.8275 1
100a -6.7547 120a 1.1040 1.01
100a -6.7547 122a 1.3666 11.98
100a -6.7547 123a 1.4437 3.47
100a -6.7547 124a 1.5454 2.8
100a -6.7547 125a 1.5677 4.82
100a -6.7547 126a 1.6781 1.39

135 singlet∆E (eV): 7.57Osc. strength : 3.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.4891 102a -2.0658 2.91
90a -9.8128 104a -1.6219 7.97
90a -9.8128 105a -0.7030 3.23
96a -7.3824 113a 0.5016 3.37
96a -7.3824 114a 0.6060 2.83
96a -7.3824 116a 0.7609 4.04
96a -7.3824 117a 0.8275 9.93
96a -7.3824 118a 0.8875 4.52
98a -7.1907 115a 0.7359 7.49
99a -7.1222 116a 0.7609 1.97

136 singlet∆E (eV): 7.57Osc. strength : 3.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.8128 104a -1.6219 3.31
90a -9.8128 105a -0.7030 1.27
97a -7.2185 115a 0.7359 1.54
98a -7.1907 112a 0.4599 2.07
98a -7.1907 113a 0.5016 7.47
98a -7.1907 115a 0.7359 34.74
98a -7.1907 119a 1.0053 30.63
98a -7.1907 121a 1.2642 3.62
98a -7.1907 124a 1.5454 1.02

137 singlet∆E (eV): 7.58Osc. strength : 6.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5993 102a -2.0658 1.02
90a -9.8128 103a -1.7094 1.04
90a -9.8128 104a -1.6219 48.24
90a -9.8128 105a -0.7030 15.61
96a -7.3824 113a 0.5016 1.46
96a -7.3824 115a 0.7359 3.18
96a -7.3824 116a 0.7609 1.22
96a -7.3824 117a 0.8275 1.69
98a -7.1907 119a 1.0053 1.5
99a -7.1222 115a 0.7359 1.8

138 singlet∆E (eV): 7.59Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.9849 103a -1.7094 6.39
90a -9.8128 104a -1.6219 2.23
93a -8.8068 107a -0.3588 3.07
96a -7.3824 115a 0.7359 22.28
97a -7.2185 118a 0.8875 1.57
98a -7.1907 114a 0.6060 1.19
98a -7.1907 115a 0.7359 2.44
98a -7.1907 118a 0.8875 12.29
98a -7.1907 119a 1.0053 4.25
98a -7.1907 121a 1.2642 2.28

139 singlet∆E (eV): 7.60Osc. strength : 1.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.9849 103a -1.7094 1.67
90a -9.8128 105a -0.7030 1.21
93a -8.8068 106a -0.4560 4.63
93a -8.8068 107a -0.3588 28.12
94a -8.6198 107a -0.3588 1.21
94a -8.6198 108a -0.1079 1.42
96a -7.3824 118a 0.8875 1.18
97a -7.2185 116a 0.7609 2.14
98a -7.1907 114a 0.6060 1.35
98a -7.1907 115a 0.7359 4.9

140 singlet∆E (eV): 7.60Osc. strength : 3.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.8128 104a -1.6219 1.73
93a -8.8068 106a -0.4560 3.74
93a -8.8068 107a -0.3588 15.42
94a -8.6198 108a -0.1079 1.03
96a -7.3824 115a 0.7359 13.49
98a -7.1907 114a 0.6060 1.81
98a -7.1907 115a 0.7359 7.88
98a -7.1907 118a 0.8875 22.23
98a -7.1907 121a 1.2642 2.12
99a -7.1222 115a 0.7359 6.61

141 singlet∆E (eV): 7.60Osc. strength : 4.36E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8068 107a -0.3588 1.06
96a -7.3824 115a 0.7359 1.07
96a -7.3824 116a 0.7609 2.55
97a -7.2185 113a 0.5016 1.31
97a -7.2185 116a 0.7609 61.85
97a -7.2185 118a 0.8875 1.75
97a -7.2185 119a 1.0053 3.41
97a -7.2185 120a 1.1040 4.15
97a -7.2185 121a 1.2642 1.08
97a -7.2185 125a 1.5677 1.53

142 singlet∆E (eV): 7.62Osc. strength : 2.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8068 107a -0.3588 1.42
96a -7.3824 112a 0.4599 1.03
96a -7.3824 114a 0.6060 3.62
96a -7.3824 115a 0.7359 1.22
96a -7.3824 116a 0.7609 18.22
96a -7.3824 118a 0.8875 13.99
96a -7.3824 119a 1.0053 1.53
97a -7.2185 116a 0.7609 9.57
99a -7.1222 116a 0.7609 12.02
99a -7.1222 118a 0.8875 1.33

143 singlet∆E (eV): 7.62Osc. strength : 2.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.9849 103a -1.7094 1.41
93a -8.8068 106a -0.4560 2.76
93a -8.8068 107a -0.3588 14.15
94a -8.6198 108a -0.1079 1.18
96a -7.3824 116a 0.7609 3.72
96a -7.3824 117a 0.8275 1.34
96a -7.3824 118a 0.8875 4.76
99a -7.1222 118a 0.8875 1.24
99a -7.1222 120a 1.1040 2.11
100a -6.7547 117a 0.8275 1.02

144 singlet∆E (eV): 7.63Osc. strength : 7.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.9849 103a -1.7094 7.86
93a -8.8068 107a -0.3588 5.22
96a -7.3824 115a 0.7359 11.2
96a -7.3824 116a 0.7609 1.57
96a -7.3824 118a 0.8875 1.56
99a -7.1222 115a 0.7359 5.36
99a -7.1222 119a 1.0053 5.23
100a -6.7547 122a 1.3666 7.77
100a -6.7547 124a 1.5454 31.05
100a -6.7547 125a 1.5677 7.3

145 singlet∆E (eV): 7.64Osc. strength : 2.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8161 101a -2.3726 1.4
96a -7.3824 113a 0.5016 2.21
96a -7.3824 116a 0.7609 9.25
96a -7.3824 117a 0.8275 15.43
96a -7.3824 118a 0.8875 24.99
99a -7.1222 114a 0.6060 2.84
99a -7.1222 116a 0.7609 1.58
99a -7.1222 118a 0.8875 1.24
99a -7.1222 119a 1.0053 4.44
99a -7.1222 120a 1.1040 3.74

146 singlet∆E (eV): 7.65Osc. strength : 1.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8161 101a -2.3726 2.3
96a -7.3824 114a 0.6060 1.21
96a -7.3824 116a 0.7609 10.97
96a -7.3824 117a 0.8275 3.37
96a -7.3824 118a 0.8875 4.28
96a -7.3824 119a 1.0053 6.98
97a -7.2185 119a 1.0053 2.04
99a -7.1222 113a 0.5016 1.09
99a -7.1222 116a 0.7609 8.4
99a -7.1222 119a 1.0053 1.54

147 singlet∆E (eV): 7.67Osc. strength : 1.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8161 101a -2.3726 1.39
97a -7.2185 112a 0.4599 1.38
97a -7.2185 113a 0.5016 1.55
97a -7.2185 114a 0.6060 3.51
97a -7.2185 115a 0.7359 1.55
97a -7.2185 116a 0.7609 9.89
97a -7.2185 117a 0.8275 1.62
97a -7.2185 119a 1.0053 36.42
97a -7.2185 120a 1.1040 4.79
97a -7.2185 121a 1.2642 9.07

148 singlet∆E (eV): 7.68Osc. strength : 3.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5993 102a -2.0658 3.15
89a -9.9849 104a -1.6219 33.98
96a -7.3824 116a 0.7609 3.81
96a -7.3824 118a 0.8875 1.15
99a -7.1222 120a 1.1040 2.08
99a -7.1222 124a 1.5454 1.11
100a -6.7547 122a 1.3666 1.98
100a -6.7547 123a 1.4437 5.12
100a -6.7547 124a 1.5454 6.88
100a -6.7547 125a 1.5677 9.23

149 singlet∆E (eV): 7.69Osc. strength : 4.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8161 101a -2.3726 43.62
86a -10.8161 102a -2.0658 1.32
87a -10.5993 102a -2.0658 4.96
88a -10.4891 101a -2.3726 2.86
89a -9.9849 104a -1.6219 2.38
96a -7.3824 115a 0.7359 1.99
96a -7.3824 119a 1.0053 5.13
97a -7.2185 119a 1.0053 1.42
99a -7.1222 120a 1.1040 2.25
99a -7.1222 121a 1.2642 11.84

150 singlet∆E (eV): 7.70Osc. strength : 3.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8161 101a -2.3726 9.55
87a -10.5993 102a -2.0658 12.57
87a -10.5993 104a -1.6219 1.21
88a -10.4891 101a -2.3726 1.09
88a -10.4891 102a -2.0658 1.48
88a -10.4891 103a -1.7094 2.32
89a -9.9849 103a -1.7094 1.21
89a -9.9849 104a -1.6219 15.63
96a -7.3824 117a 0.8275 2.5
96a -7.3824 118a 0.8875 1.15

151 singlet∆E (eV): 7.73Osc. strength : 3.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5993 102a -2.0658 16.84
88a -10.4891 102a -2.0658 3.16
88a -10.4891 103a -1.7094 1
89a -9.9849 104a -1.6219 27.09
94a -8.6198 108a -0.1079 3.18
95a -7.7339 112a 0.4599 1.16
95a -7.7339 114a 0.6060 7.15
96a -7.3824 118a 0.8875 1.39
96a -7.3824 119a 1.0053 3.07
98a -7.1907 120a 1.1040 1.93

152 singlet∆E (eV): 7.73Osc. strength : 2.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8161 101a -2.3726 7.58
87a -10.5993 102a -2.0658 3.8
88a -10.4891 102a -2.0658 1.03
89a -9.9849 104a -1.6219 4.35
94a -8.6198 108a -0.1079 4.43
95a -7.7339 112a 0.4599 8.21
95a -7.7339 114a 0.6060 31.73
95a -7.7339 116a 0.7609 2.56
96a -7.3824 115a 0.7359 1.08
96a -7.3824 119a 1.0053 4.58

153 singlet∆E (eV): 7.73Osc. strength : 3.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8161 101a -2.3726 11.89
87a -10.5993 101a -2.3726 2.13
87a -10.5993 102a -2.0658 23.34
88a -10.4891 102a -2.0658 4.09
89a -9.9849 104a -1.6219 1.34
95a -7.7339 112a 0.4599 4.94
95a -7.7339 114a 0.6060 24.03
95a -7.7339 116a 0.7609 1.99
96a -7.3824 117a 0.8275 1.9
99a -7.1222 119a 1.0053 1.4

154 singlet∆E (eV): 7.75Osc. strength : 3.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.4891 103a -1.7094 1.12
95a -7.7339 114a 0.6060 2.55
96a -7.3824 116a 0.7609 1.41
96a -7.3824 119a 1.0053 3.87
98a -7.1907 116a 0.7609 2.19
98a -7.1907 118a 0.8875 2.26
98a -7.1907 120a 1.1040 25.65
98a -7.1907 122a 1.3666 19.8
98a -7.1907 132a 2.1574 1.82
99a -7.1222 122a 1.3666 12.7

155 singlet∆E (eV): 7.77Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.6198 108a -0.1079 1.4
96a -7.3824 116a 0.7609 1.02
97a -7.2185 112a 0.4599 1.44
97a -7.2185 113a 0.5016 1.53
97a -7.2185 116a 0.7609 1.18
97a -7.2185 120a 1.1040 42.4
97a -7.2185 121a 1.2642 5.85
97a -7.2185 122a 1.3666 1.36
97a -7.2185 127a 1.7181 1.72
97a -7.2185 131a 2.0396 1.17

156 singlet∆E (eV): 7.77Osc. strength : 2.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5993 102a -2.0658 1.02
87a -10.5993 104a -1.6219 1.06
89a -9.9849 104a -1.6219 2.16
94a -8.6198 108a -0.1079 2.84
95a -7.7339 114a 0.6060 1.98
96a -7.3824 116a 0.7609 1.82
96a -7.3824 120a 1.1040 1.04
97a -7.2185 112a 0.4599 1.02
97a -7.2185 120a 1.1040 12.23
97a -7.2185 121a 1.2642 3.49

157 singlet∆E (eV): 7.79Osc. strength : 5.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8161 101a -2.3726 1.59
87a -10.5993 102a -2.0658 1.42
90a -9.8128 106a -0.4560 1.58
90a -9.8128 107a -0.3588 2.44
93a -8.8068 106a -0.4560 2.55
93a -8.8068 107a -0.3588 3.37
93a -8.8068 108a -0.1079 2.55
94a -8.6198 108a -0.1079 38.89
94a -8.6198 110a 0.1228 3.56
95a -7.7339 114a 0.6060 1.29

158 singlet∆E (eV): 7.80Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.6198 108a -0.1079 3.46
97a -7.2185 120a 1.1040 2
97a -7.2185 121a 1.2642 1.02
98a -7.1907 115a 0.7359 1.09
98a -7.1907 119a 1.0053 5.86
98a -7.1907 120a 1.1040 21.4
98a -7.1907 121a 1.2642 10.56
98a -7.1907 122a 1.3666 6.44
98a -7.1907 123a 1.4437 7.11
98a -7.1907 124a 1.5454 15.38

159 singlet∆E (eV): 7.81Osc. strength : 8.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.9849 104a -1.6219 1.63
90a -9.8128 106a -0.4560 1.41
90a -9.8128 107a -0.3588 2.17
91a -9.4078 105a -0.7030 2.77
94a -8.6198 108a -0.1079 4.23
96a -7.3824 116a 0.7609 1.4
97a -7.2185 120a 1.1040 1.68
99a -7.1222 122a 1.3666 14.64
100a -6.7547 120a 1.1040 1.02
100a -6.7547 125a 1.5677 5.46

160 singlet∆E (eV): 7.83Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8161 102a -2.0658 3.19
86a -10.8161 103a -1.7094 1.19
88a -10.4891 103a -1.7094 7.43
88a -10.4891 104a -1.6219 1.26
90a -9.8128 105a -0.7030 3.03
91a -9.4078 105a -0.7030 57.31
96a -7.3824 119a 1.0053 2.8
99a -7.1222 125a 1.5677 1.03
100a -6.7547 127a 1.7181 1.13

161 singlet∆E (eV): 7.85Osc. strength : 3.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8161 102a -2.0658 8.92
86a -10.8161 103a -1.7094 1.49
88a -10.4891 103a -1.7094 10.42
90a -9.8128 106a -0.4560 11.4
90a -9.8128 107a -0.3588 15.09
91a -9.4078 105a -0.7030 9.92
91a -9.4078 106a -0.4560 1.44
91a -9.4078 107a -0.3588 1.76
94a -8.6198 108a -0.1079 1.73
96a -7.3824 119a 1.0053 3.85

162 singlet∆E (eV): 7.86Osc. strength : 7.04E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.8128 106a -0.4560 1.97
90a -9.8128 107a -0.3588 2.7
96a -7.3824 120a 1.1040 3.59
97a -7.2185 116a 0.7609 1.29
97a -7.2185 117a 0.8275 6.87
97a -7.2185 119a 1.0053 7.86
97a -7.2185 121a 1.2642 2.66
97a -7.2185 122a 1.3666 12.6
97a -7.2185 123a 1.4437 12.09
97a -7.2185 124a 1.5454 3.64

163 singlet∆E (eV): 7.86Osc. strength : 6.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8161 102a -2.0658 4.1
88a -10.4891 103a -1.7094 4.67
90a -9.8128 104a -1.6219 1.29
90a -9.8128 105a -0.7030 1.05
90a -9.8128 106a -0.4560 13.19
90a -9.8128 107a -0.3588 19.63
90a -9.8128 108a -0.1079 1.13
91a -9.4078 105a -0.7030 13.89
91a -9.4078 107a -0.3588 1.15
93a -8.8068 107a -0.3588 1.32

164 singlet∆E (eV): 7.87Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8161 102a -2.0658 6.64
88a -10.4891 103a -1.7094 3.94
90a -9.8128 107a -0.3588 1.32
94a -8.6198 108a -0.1079 1.86
96a -7.3824 117a 0.8275 1.44
96a -7.3824 119a 1.0053 10.48
96a -7.3824 120a 1.1040 24.51
96a -7.3824 125a 1.5677 1.57
97a -7.2185 119a 1.0053 1.49
97a -7.2185 125a 1.5677 1.4

165 singlet∆E (eV): 7.88Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8161 102a -2.0658 2.43
93a -8.8068 108a -0.1079 4.1
94a -8.6198 110a 0.1228 3
96a -7.3824 113a 0.5016 1.57
96a -7.3824 115a 0.7359 1.8
96a -7.3824 119a 1.0053 17.7
96a -7.3824 120a 1.1040 22.24
99a -7.1222 122a 1.3666 4.39
99a -7.1222 123a 1.4437 1.74
99a -7.1222 124a 1.5454 10.3

166 singlet∆E (eV): 7.90Osc. strength : 2.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8068 108a -0.1079 2.27
94a -8.6198 110a 0.1228 1.12
95a -7.7339 115a 0.7359 1.93
95a -7.7339 117a 0.8275 4.24
97a -7.2185 113a 0.5016 1
97a -7.2185 119a 1.0053 25
97a -7.2185 120a 1.1040 1.27
97a -7.2185 121a 1.2642 11.6
97a -7.2185 122a 1.3666 18.3
97a -7.2185 123a 1.4437 1.33

167 singlet∆E (eV): 7.91Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8161 102a -2.0658 7.63
87a -10.5993 103a -1.7094 1.17
87a -10.5993 104a -1.6219 1.32
89a -9.9849 105a -0.7030 1.84
91a -9.4078 105a -0.7030 2.23
92a -9.3721 105a -0.7030 1.54
95a -7.7339 115a 0.7359 12.48
95a -7.7339 117a 0.8275 26.92
95a -7.7339 118a 0.8875 7.25
95a -7.7339 119a 1.0053 4.89

168 singlet∆E (eV): 7.91Osc. strength : 4.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8161 102a -2.0658 12.73
92a -9.3721 105a -0.7030 1.3
93a -8.8068 108a -0.1079 12.29
94a -8.6198 109a 0.0193 1.31
94a -8.6198 110a 0.1228 5.29
94a -8.6198 111a 0.3548 1.59
95a -7.7339 115a 0.7359 2.17
95a -7.7339 117a 0.8275 2.98
96a -7.3824 119a 1.0053 1.17
96a -7.3824 122a 1.3666 4.86

169 singlet∆E (eV): 7.92Osc. strength : 4.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2185 120a 1.1040 1.47
97a -7.2185 121a 1.2642 1.4
97a -7.2185 122a 1.3666 2.51
98a -7.1907 117a 0.8275 4.08
98a -7.1907 119a 1.0053 8.79
98a -7.1907 120a 1.1040 18.91
98a -7.1907 121a 1.2642 10.43
98a -7.1907 122a 1.3666 20.87
98a -7.1907 124a 1.5454 8.22
98a -7.1907 125a 1.5677 4.3

170 singlet∆E (eV): 7.93Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8161 102a -2.0658 2.98
92a -9.3721 105a -0.7030 1.45
95a -7.7339 117a 0.8275 3.82
96a -7.3824 120a 1.1040 7.08
99a -7.1222 125a 1.5677 1.13
100a -6.7547 126a 1.6781 1.39
100a -6.7547 127a 1.7181 4.23
100a -6.7547 128a 1.7684 39.23
100a -6.7547 129a 1.9083 20.85

171 singlet∆E (eV): 7.94Osc. strength : 2.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5993 103a -1.7094 2.04
87a -10.5993 104a -1.6219 2.14
88a -10.4891 104a -1.6219 1.63
92a -9.3721 105a -0.7030 16.1
92a -9.3721 106a -0.4560 1.04
93a -8.8068 108a -0.1079 13.33
94a -8.6198 108a -0.1079 2.52
94a -8.6198 109a 0.0193 1.21
94a -8.6198 110a 0.1228 3.62
94a -8.6198 111a 0.3548 1.12

172 singlet∆E (eV): 7.95Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8161 102a -2.0658 4.68
92a -9.3721 105a -0.7030 23.43
92a -9.3721 106a -0.4560 2.33
93a -8.8068 108a -0.1079 6.78
94a -8.6198 110a 0.1228 1.92
95a -7.7339 115a 0.7359 3.06
95a -7.7339 117a 0.8275 3.92
96a -7.3824 118a 0.8875 1.27
96a -7.3824 119a 1.0053 1.66
96a -7.3824 120a 1.1040 1.53

173 singlet∆E (eV): 7.96Osc. strength : 5.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.3721 105a -0.7030 34.8
92a -9.3721 106a -0.4560 1.8
95a -7.7339 115a 0.7359 2.68
95a -7.7339 117a 0.8275 2.65
96a -7.3824 120a 1.1040 2.31
96a -7.3824 121a 1.2642 1.27
99a -7.1222 121a 1.2642 1.92
99a -7.1222 123a 1.4437 8.14
99a -7.1222 124a 1.5454 8.52
99a -7.1222 125a 1.5677 5.07

174 singlet∆E (eV): 7.97Osc. strength : 4.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5993 103a -1.7094 1.03
87a -10.5993 104a -1.6219 1.17
93a -8.8068 108a -0.1079 2.5
94a -8.6198 108a -0.1079 1.01
94a -8.6198 109a 0.0193 1.6
94a -8.6198 111a 0.3548 1.01
95a -7.7339 111a 0.3548 2.23
95a -7.7339 114a 0.6060 1.38
95a -7.7339 116a 0.7609 7.03
95a -7.7339 117a 0.8275 4.39

175 singlet∆E (eV): 7.97Osc. strength : 8.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.3721 105a -0.7030 1.41
95a -7.7339 111a 0.3548 3.34
95a -7.7339 112a 0.4599 1.14
95a -7.7339 114a 0.6060 4.05
95a -7.7339 115a 0.7359 1.6
95a -7.7339 116a 0.7609 13.09
95a -7.7339 117a 0.8275 10.53
95a -7.7339 119a 1.0053 11.78
95a -7.7339 120a 1.1040 5.26
95a -7.7339 123a 1.4437 1.8

176 singlet∆E (eV): 7.98Osc. strength : 2.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8161 102a -2.0658 12.25
88a -10.4891 103a -1.7094 4.49
92a -9.3721 105a -0.7030 1.82
94a -8.6198 109a 0.0193 1.31
95a -7.7339 115a 0.7359 1.1
96a -7.3824 119a 1.0053 1.84
96a -7.3824 120a 1.1040 4.58
96a -7.3824 122a 1.3666 8.15
98a -7.1907 121a 1.2642 1.39
98a -7.1907 124a 1.5454 1.58

177 singlet∆E (eV): 7.99Osc. strength : 2.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5993 103a -1.7094 1.3
92a -9.3721 105a -0.7030 2.42
92a -9.3721 106a -0.4560 2.09
93a -8.8068 108a -0.1079 1.77
93a -8.8068 110a 0.1228 1.33
94a -8.6198 109a 0.0193 1.8
94a -8.6198 110a 0.1228 4.01
95a -7.7339 118a 0.8875 2.66
96a -7.3824 121a 1.2642 1.65
98a -7.1907 121a 1.2642 22.4

178 singlet∆E (eV): 8.00Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8161 102a -2.0658 3.72
88a -10.4891 103a -1.7094 2.63
92a -9.3721 106a -0.4560 1.54
93a -8.8068 108a -0.1079 7.87
93a -8.8068 110a 0.1228 4.97
94a -8.6198 109a 0.0193 9.76
94a -8.6198 110a 0.1228 18.31
94a -8.6198 111a 0.3548 1.47
95a -7.7339 115a 0.7359 2.42
95a -7.7339 116a 0.7609 1.32

179 singlet∆E (eV): 8.01Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8161 102a -2.0658 3.12
87a -10.5993 103a -1.7094 3.13
87a -10.5993 104a -1.6219 1.45
88a -10.4891 103a -1.7094 3.97
88a -10.4891 104a -1.6219 1.56
92a -9.3721 105a -0.7030 2.47
92a -9.3721 106a -0.4560 8.69
94a -8.6198 109a 0.0193 4.22
94a -8.6198 110a 0.1228 6.92
95a -7.7339 116a 0.7609 1.51

180 singlet∆E (eV): 8.01Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.3721 105a -0.7030 1.32
92a -9.3721 106a -0.4560 9.34
96a -7.3824 121a 1.2642 3.43
96a -7.3824 124a 1.5454 1.04
97a -7.2185 114a 0.6060 1.01
97a -7.2185 119a 1.0053 1.63
97a -7.2185 120a 1.1040 2.19
97a -7.2185 121a 1.2642 7.92
97a -7.2185 122a 1.3666 4.1
97a -7.2185 123a 1.4437 7.22

181 singlet∆E (eV): 8.02Osc. strength : 5.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5993 103a -1.7094 1.5
92a -9.3721 105a -0.7030 2.43
92a -9.3721 106a -0.4560 33.09
92a -9.3721 107a -0.3588 2.82
92a -9.3721 109a 0.0193 1.41
92a -9.3721 110a 0.1228 2.01
95a -7.7339 116a 0.7609 2.02
95a -7.7339 117a 0.8275 1.49
95a -7.7339 118a 0.8875 13.76
96a -7.3824 121a 1.2642 7.18

182 singlet∆E (eV): 8.02Osc. strength : 2.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5993 103a -1.7094 1.52
92a -9.3721 106a -0.4560 12.1
92a -9.3721 107a -0.3588 1.92
93a -8.8068 108a -0.1079 2.68
94a -8.6198 110a 0.1228 9.47
95a -7.7339 115a 0.7359 2.99
95a -7.7339 116a 0.7609 1.67
95a -7.7339 117a 0.8275 3.64
95a -7.7339 118a 0.8875 27.76
98a -7.1907 124a 1.5454 1.4

183 singlet∆E (eV): 8.03Osc. strength : 7.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8161 102a -2.0658 2.25
87a -10.5993 103a -1.7094 3.26
87a -10.5993 104a -1.6219 1.35
88a -10.4891 103a -1.7094 1.34
88a -10.4891 104a -1.6219 1.58
94a -8.6198 109a 0.0193 2.25
94a -8.6198 110a 0.1228 3.8
95a -7.7339 116a 0.7609 1.17
95a -7.7339 117a 0.8275 3.23
95a -7.7339 118a 0.8875 8.56

184 singlet∆E (eV): 8.04Osc. strength : 2.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8068 108a -0.1079 4.2
94a -8.6198 109a 0.0193 8.85
94a -8.6198 111a 0.3548 1.12
95a -7.7339 113a 0.5016 1.4
95a -7.7339 115a 0.7359 45.47
95a -7.7339 116a 0.7609 6.19
95a -7.7339 117a 0.8275 10.38
95a -7.7339 118a 0.8875 1.28
95a -7.7339 119a 1.0053 2.94
95a -7.7339 121a 1.2642 2.12

185 singlet∆E (eV): 8.05Osc. strength : 3.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8161 102a -2.0658 2.52
88a -10.4891 103a -1.7094 5.46
88a -10.4891 104a -1.6219 2.21
92a -9.3721 106a -0.4560 1.14
93a -8.8068 108a -0.1079 15.37
94a -8.6198 109a 0.0193 20.77
94a -8.6198 110a 0.1228 2.72
94a -8.6198 111a 0.3548 2.57
95a -7.7339 115a 0.7359 8.6
95a -7.7339 116a 0.7609 2.92

186 singlet∆E (eV): 8.05Osc. strength : 9.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.4891 103a -1.7094 1.21
88a -10.4891 104a -1.6219 1.98
93a -8.8068 108a -0.1079 4.77
93a -8.8068 110a 0.1228 3.34
94a -8.6198 109a 0.0193 5.15
94a -8.6198 111a 0.3548 2.72
96a -7.3824 119a 1.0053 1.49
96a -7.3824 120a 1.1040 1.51
96a -7.3824 121a 1.2642 1.53
96a -7.3824 122a 1.3666 19.76

187 singlet∆E (eV): 8.06Osc. strength : 2.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.4891 103a -1.7094 3.09
91a -9.4078 107a -0.3588 1.07
94a -8.6198 109a 0.0193 2.63
94a -8.6198 110a 0.1228 1.68
95a -7.7339 120a 1.1040 1.28
96a -7.3824 121a 1.2642 3.36
96a -7.3824 122a 1.3666 16.55
97a -7.2185 121a 1.2642 13.7
97a -7.2185 122a 1.3666 15.15
97a -7.2185 123a 1.4437 8.39

188 singlet∆E (eV): 8.07Osc. strength : 3.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.4891 103a -1.7094 7.07
88a -10.4891 104a -1.6219 1.53
93a -8.8068 110a 0.1228 1.29
94a -8.6198 109a 0.0193 5.72
94a -8.6198 110a 0.1228 4.1
94a -8.6198 111a 0.3548 1.12
96a -7.3824 121a 1.2642 3.59
96a -7.3824 122a 1.3666 3.47
97a -7.2185 121a 1.2642 3.74
97a -7.2185 122a 1.3666 12.26

189 singlet∆E (eV): 8.07Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8161 102a -2.0658 1.44
88a -10.4891 103a -1.7094 3.44
91a -9.4078 107a -0.3588 2.11
95a -7.7339 118a 0.8875 3.48
96a -7.3824 120a 1.1040 1.55
96a -7.3824 122a 1.3666 1.37
99a -7.1222 125a 1.5677 2.83
100a -6.7547 128a 1.7684 1.39
100a -6.7547 130a 1.9946 49.9
100a -6.7547 132a 2.1574 9.02

190 singlet∆E (eV): 8.09Osc. strength : 2.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.4891 103a -1.7094 1.27
91a -9.4078 106a -0.4560 5.33
91a -9.4078 107a -0.3588 9.93
95a -7.7339 114a 0.6060 3.38
95a -7.7339 116a 0.7609 29.48
95a -7.7339 119a 1.0053 25.62
95a -7.7339 121a 1.2642 1.21
95a -7.7339 123a 1.4437 1.21
96a -7.3824 122a 1.3666 3.38
99a -7.1222 123a 1.4437 1.03

191 singlet∆E (eV): 8.10Osc. strength : 9.27E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.8128 106a -0.4560 1.26
90a -9.8128 107a -0.3588 1.65
91a -9.4078 106a -0.4560 16.13
91a -9.4078 107a -0.3588 31.92
95a -7.7339 116a 0.7609 9.03
95a -7.7339 118a 0.8875 3.67
95a -7.7339 119a 1.0053 12.9
95a -7.7339 121a 1.2642 1.08
96a -7.3824 121a 1.2642 1.25
96a -7.3824 125a 1.5677 1.17

192 singlet∆E (eV): 8.10Osc. strength : 2.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.6718 101a -2.3726 1.5
85a -11.3675 101a -2.3726 1.91
87a -10.5993 103a -1.7094 2.16
91a -9.4078 106a -0.4560 8.02
91a -9.4078 107a -0.3588 6.94
96a -7.3824 121a 1.2642 2.41
96a -7.3824 125a 1.5677 9.11
96a -7.3824 126a 1.6781 1.15
97a -7.2185 120a 1.1040 1.77
97a -7.2185 121a 1.2642 1.95

193 singlet∆E (eV): 8.12Osc. strength : 2.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.9849 105a -0.7030 1.44
91a -9.4078 107a -0.3588 1.83
93a -8.8068 110a 0.1228 1.76
94a -8.6198 110a 0.1228 1.86
95a -7.7339 116a 0.7609 6.35
95a -7.7339 117a 0.8275 1.04
95a -7.7339 118a 0.8875 3.34
95a -7.7339 119a 1.0053 5.63
95a -7.7339 120a 1.1040 50.69
95a -7.7339 121a 1.2642 1.29

194 singlet∆E (eV): 8.12Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -11.3675 101a -2.3726 1.04
87a -10.5993 103a -1.7094 10.55
87a -10.5993 104a -1.6219 1.09
91a -9.4078 106a -0.4560 1.38
93a -8.8068 110a 0.1228 3.31
95a -7.7339 119a 1.0053 1.4
95a -7.7339 120a 1.1040 2.04
96a -7.3824 121a 1.2642 25.18
96a -7.3824 124a 1.5454 1.66
97a -7.2185 121a 1.2642 1.76

195 singlet∆E (eV): 8.13Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8161 103a -1.7094 1.1
87a -10.5993 103a -1.7094 4.88
87a -10.5993 104a -1.6219 1.9
88a -10.4891 103a -1.7094 3.24
88a -10.4891 104a -1.6219 8.18
91a -9.4078 106a -0.4560 1.69
93a -8.8068 110a 0.1228 3.99
95a -7.7339 120a 1.1040 1.38
97a -7.2185 123a 1.4437 2.14
97a -7.2185 124a 1.5454 4.2

196 singlet∆E (eV): 8.13Osc. strength : 6.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8161 103a -1.7094 1.06
88a -10.4891 103a -1.7094 2.71
88a -10.4891 104a -1.6219 7.9
93a -8.8068 110a 0.1228 5.15
96a -7.3824 121a 1.2642 4.68
96a -7.3824 125a 1.5677 4.09
97a -7.2185 124a 1.5454 4.99
98a -7.1907 120a 1.1040 1.19
98a -7.1907 122a 1.3666 3.73
98a -7.1907 123a 1.4437 22.69

197 singlet∆E (eV): 8.14Osc. strength : 6.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.4891 104a -1.6219 5.63
91a -9.4078 106a -0.4560 6.18
93a -8.8068 109a 0.0193 5.14
93a -8.8068 110a 0.1228 33.79
94a -8.6198 109a 0.0193 1.24
94a -8.6198 110a 0.1228 7.47
94a -8.6198 112a 0.4599 5.56
96a -7.3824 121a 1.2642 1.73
96a -7.3824 122a 1.3666 2.04
96a -7.3824 125a 1.5677 1.19

198 singlet∆E (eV): 8.15Osc. strength : 4.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.7151 101a -2.3726 2.56
83a -11.7151 102a -2.0658 1.01
84a -11.6718 101a -2.3726 2.13
85a -11.3675 101a -2.3726 14.29
87a -10.5993 103a -1.7094 4.39
88a -10.4891 104a -1.6219 3.51
91a -9.4078 106a -0.4560 28.03
91a -9.4078 107a -0.3588 17.32
91a -9.4078 110a 0.1228 1.9
93a -8.8068 110a 0.1228 2.66

199 singlet∆E (eV): 8.16Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.7151 101a -2.3726 5.56
83a -11.7151 102a -2.0658 2.04
84a -11.6718 101a -2.3726 5.95
84a -11.6718 102a -2.0658 1.49
85a -11.3675 101a -2.3726 28.61
91a -9.4078 106a -0.4560 12.68
91a -9.4078 107a -0.3588 8.03
93a -8.8068 110a 0.1228 1.59
96a -7.3824 123a 1.4437 3.07
99a -7.1222 124a 1.5454 1.69

200 singlet∆E (eV): 8.16Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -11.3675 101a -2.3726 1.42
87a -10.5993 103a -1.7094 8.51
88a -10.4891 104a -1.6219 13.57
91a -9.4078 106a -0.4560 3.02
91a -9.4078 107a -0.3588 2.64
93a -8.8068 109a 0.0193 1.63
96a -7.3824 118a 0.8875 1.48
96a -7.3824 123a 1.4437 20
99a -7.1222 126a 1.6781 21.41
99a -7.1222 127a 1.7181 4.88

Final results

Total Energy -1930.23875304 Eh
Final Single Point Energy -1930.16435844
CPCM Dielectric -0.37030819 Eh
Nuclear Repulsion 2726.85376939 Eh

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