GENERAL INFO

Title: /Principal_dataset/3i 3i-f_dmso__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328717
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C13H12N6O2S3
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 C21 1.668116
S2 C19 1.667816
H3 C11 1.080941
N4 C22 1.327780
N4 H29 1.025665
N4 H28 1.008281
N5 H30 1.020992
N5 H31 1.009134
N5 C16 1.333013
O6 C25 1.236860
O7 C15 1.234446
C8 C12 1.507053
C8 C14 1.511561
C8 H34 1.094761
C8 C24 1.507295
C9 C10 1.419412
C9 C11 1.361472
C9 H35 1.083035
C10 C12 1.364121
C10 H36 1.082075
C11 S13 1.709145
C12 S13 1.719607
C14 C15 1.417259
C14 C16 1.385903
C15 N17 1.396494
C16 N18 1.369731
N17 C19 1.343244
N17 H33 1.011842
N18 C19 1.351821
N18 H27 1.012032
N20 C22 1.372750
N20 H26 1.012123
N20 C21 1.350617
C21 N23 1.344094
C22 C24 1.384997
N23 C25 1.394181
N23 H32 1.011747
C24 C25 1.417596

Solvation input

CPCM Dielectric -0.05786230Eh

Parameters:
Epsilon 46.8260
Refrac 1.4170
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2174.94251326 Eh
Nuclear Repulsion 2556.72212381 Eh
Electronic Energy -4731.66463707 Eh
One Electron Energy -8070.06052312 Eh
Two Electron Energy 3338.39588605 Eh
Potential Energy -4342.69235334 Eh
Kinetic Energy 2167.74984009 Eh
Virial Ratio 2.00331804

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.27842 4.08876 -0.18966
y 3.67722 -3.60314 0.07407
z 2.80217 -2.57257 0.22960
μ [Debye] 0.78001

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 -79.928798 0.00 0 0.0000
1 singlet -79.777693 4.11 33164 301.539 1.95E-03 -1.38E-01 1.70E-02 5.83E-03 1.39E-01
2 singlet -79.777085 4.13 33297 300.331 6.00E-04 7.41E-02 2.00E-02 -6.04E-03 7.70E-02
3 singlet -79.774061 4.21 33961 294.461 4.34E-01 -2.00 -3.89E-01 -1.59E-01 2.05
4 singlet -79.763497 4.50 36279 275.643 4.23E-02 -1.78E-01 4.36E-01 4.02E-01 6.19E-01
5 singlet -79.760543 4.58 36928 270.803 4.51E-02 -1.36E-01 3.99E-01 4.73E-01 6.34E-01
6 singlet -79.757085 4.67 37686 265.350 1.24E-01 9.76E-02 -7.89E-01 -6.73E-01 1.04
7 singlet -79.752160 4.81 38767 257.952 1.35E-01 -1.04 -2.12E-01 -1.09E-01 1.07
8 singlet -79.751670 4.82 38875 257.238 6.29E-02 -2.20E-01 5.71E-01 -3.97E-01 7.29E-01
9 singlet -79.748372 4.91 39599 252.536 1.08E-01 7.34E-01 5.14E-01 -3.09E-01 9.48E-01
10 singlet -79.747829 4.92 39718 251.778 1.12E-01 4.48E-01 -7.08E-01 -4.75E-01 9.64E-01
11 singlet -79.746753 4.95 39954 250.290 4.77E-02 2.55E-01 -5.65E-02 5.69E-01 6.27E-01
12 singlet -79.743190 5.05 40736 245.485 2.63E-02 3.66E-01 -1.17E-01 2.54E-01 4.61E-01
13 singlet -79.741335 5.10 41143 243.057 4.72E-02 5.42E-01 2.84E-01 5.34E-02 6.14E-01
14 singlet -79.740223 5.13 41387 241.623 4.89E-04 2.54E-02 -2.97E-02 -4.85E-02 6.23E-02
15 singlet -79.739936 5.14 41450 241.256 3.72E-02 5.29E-01 6.64E-02 1.04E-01 5.44E-01
16 singlet -79.738804 5.17 41699 239.819 2.47E-02 -4.12E-01 -1.54E-01 4.16E-02 4.42E-01
17 singlet -79.738067 5.19 41860 238.891 2.49E-02 3.62E-01 2.45E-01 -6.76E-02 4.43E-01
18 singlet -79.735917 5.25 42332 236.229 9.49E-03 -2.40E-01 -7.87E-02 9.95E-02 2.71E-01
19 singlet -79.734466 5.29 42651 234.465 1.61E-01 9.61E-01 5.53E-01 1.32E-01 1.11
20 singlet -79.734124 5.30 42726 234.053 8.20E-02 -7.52E-01 -2.42E-01 -8.35E-02 7.95E-01
21 singlet -79.732131 5.35 43163 231.681 3.01E-02 -4.54E-02 -3.96E-01 -2.65E-01 4.79E-01
22 singlet -79.731274 5.37 43351 230.677 2.04E-02 -3.20E-01 1.33E-01 1.87E-01 3.94E-01
23 singlet -79.729820 5.41 43670 228.990 1.04E-02 1.45E-01 -2.34E-01 -4.85E-02 2.80E-01
24 singlet -79.729374 5.43 43768 228.478 1.41E-01 -9.79E-01 -3.18E-01 7.69E-02 1.03
25 singlet -79.728476 5.45 43965 227.455 8.45E-02 9.03E-02 -5.05E-01 -6.08E-01 7.95E-01
26 singlet -79.723932 5.57 44963 222.410 1.98E-02 -1.74E-01 3.37E-01 3.36E-02 3.81E-01
27 singlet -79.723407 5.59 45078 221.840 3.64E-03 5.68E-02 -1.24E-01 -8.93E-02 1.63E-01
28 singlet -79.722648 5.61 45244 221.024 9.63E-02 -1.14E-01 5.46E-01 -6.23E-01 8.37E-01
29 singlet -79.722110 5.62 45363 220.448 3.30E-02 -6.51E-03 -3.40E-01 3.51E-01 4.89E-01
30 singlet -79.720949 5.66 45617 219.217 3.15E-03 -4.19E-02 -1.33E-01 5.65E-02 1.50E-01
31 singlet -79.720590 5.67 45696 218.840 3.15E-02 -1.58E-01 -3.95E-01 -2.14E-01 4.76E-01
32 singlet -79.719819 5.69 45865 218.032 2.82E-03 1.13E-01 -8.51E-02 3.20E-03 1.42E-01
33 singlet -79.719445 5.70 45947 217.643 1.22E-02 -2.97E-02 1.89E-01 2.25E-01 2.96E-01
34 singlet -79.718897 5.71 46068 217.074 7.06E-03 -1.09E-01 1.36E-01 1.41E-01 2.24E-01
35 singlet -79.718344 5.73 46189 216.504 4.74E-02 2.35E-02 5.03E-01 2.89E-01 5.81E-01
36 singlet -79.717985 5.74 46268 216.135 1.06E-02 1.64E-01 -1.02E-01 1.94E-01 2.74E-01
37 singlet -79.716725 5.77 46544 214.851 4.77E-02 -3.94E-01 4.05E-01 1.34E-01 5.81E-01
38 singlet -79.715620 5.80 46787 213.737 4.58E-02 4.98E-01 2.71E-01 -2.36E-02 5.67E-01
39 singlet -79.715359 5.81 46844 213.476 1.24E-02 -2.46E-01 5.36E-02 1.55E-01 2.96E-01
40 singlet -79.714433 5.83 47047 212.554 6.81E-03 -5.58E-02 1.89E-01 9.28E-02 2.18E-01
41 singlet -79.714036 5.84 47135 212.161 2.20E-02 -3.47E-01 1.26E-01 1.31E-01 3.92E-01
42 singlet -79.713606 5.86 47229 211.737 2.21E-02 3.47E-01 1.56E-01 9.85E-02 3.93E-01
43 singlet -79.713455 5.86 47262 211.588 1.02E-02 -1.79E-01 -1.36E-01 -1.42E-01 2.66E-01
44 singlet -79.712829 5.88 47399 210.976 7.72E-03 -4.29E-03 2.14E-01 -8.81E-02 2.31E-01
45 singlet -79.712049 5.90 47571 210.216 4.45E-03 1.08E-01 2.01E-02 1.36E-01 1.75E-01
46 singlet -79.711138 5.92 47771 209.336 9.44E-03 -1.54E-03 2.53E-01 3.28E-02 2.55E-01
47 singlet -79.709627 5.96 48102 207.893 2.10E-01 -6.18E-01 8.14E-01 -6.27E-01 1.19
48 singlet -79.708503 5.99 48349 206.832 1.04E-02 1.06E-02 -1.45E-01 2.23E-01 2.66E-01
49 singlet -79.708294 6.00 48395 206.636 7.27E-03 9.91E-02 -1.57E-01 1.22E-01 2.22E-01
50 singlet -79.706755 6.04 48732 205.204 8.35E-03 1.32E-01 1.34E-01 1.44E-01 2.37E-01
51 singlet -79.705741 6.07 48955 204.271 5.39E-03 1.08E-01 1.56E-01 -4.89E-03 1.90E-01
52 singlet -79.705596 6.07 48987 204.138 1.12E-02 -4.11E-02 -2.10E-01 1.72E-01 2.75E-01
53 singlet -79.704990 6.09 49120 203.585 2.59E-02 8.12E-02 -2.19E-01 -3.45E-01 4.17E-01
54 singlet -79.704541 6.10 49218 203.178 2.98E-02 -1.80E-01 4.07E-01 -4.04E-02 4.47E-01
55 singlet -79.704306 6.11 49270 202.965 1.55E-02 2.65E-02 2.93E-02 -3.20E-01 3.22E-01
56 singlet -79.702288 6.16 49713 201.157 4.99E-03 -6.57E-02 -4.83E-02 -1.62E-01 1.81E-01
57 singlet -79.701851 6.18 49809 200.770 1.22E-03 1.29E-02 8.45E-02 -2.85E-02 9.01E-02
58 singlet -79.701382 6.19 49912 200.356 8.70E-04 -1.64E-02 -7.39E-02 -4.00E-05 7.57E-02
59 singlet -79.701252 6.19 49940 200.241 1.18E-03 3.01E-02 -3.76E-02 7.40E-02 8.83E-02
60 singlet -79.700764 6.21 50047 199.812 4.32E-03 -1.14E-01 -7.67E-02 9.68E-02 1.68E-01
61 singlet -79.700499 6.21 50106 199.581 1.02E-02 -5.97E-02 -1.61E-01 1.94E-01 2.59E-01
62 singlet -79.700033 6.22 50208 199.174 7.38E-03 -2.77E-02 -4.21E-03 -2.18E-01 2.20E-01
63 singlet -79.699721 6.23 50276 198.903 1.49E-02 -6.45E-02 3.01E-01 5.42E-02 3.12E-01
64 singlet -79.698755 6.26 50488 198.068 1.59E-02 2.19E-01 -1.98E-01 -1.27E-01 3.22E-01
65 singlet -79.698342 6.27 50579 197.713 1.21E-02 1.83E-01 6.50E-02 2.03E-01 2.81E-01
66 singlet -79.698028 6.28 50648 197.443 6.19E-03 1.88E-01 4.04E-02 -5.43E-02 2.00E-01
67 singlet -79.697508 6.29 50762 197.000 4.07E-03 2.26E-02 -3.19E-02 1.57E-01 1.62E-01
68 singlet -79.696918 6.31 50892 196.498 3.68E-03 -1.51E-01 2.69E-02 1.61E-02 1.54E-01
69 singlet -79.696306 6.33 51026 195.981 3.31E-03 -1.06E-01 9.73E-02 2.51E-02 1.46E-01
70 singlet -79.695601 6.35 51181 195.389 1.01E-02 2.15E-01 -2.57E-02 1.35E-01 2.55E-01
71 singlet -79.695345 6.35 51237 195.175 1.36E-02 -5.40E-02 2.64E-01 1.21E-01 2.96E-01
72 singlet -79.695187 6.36 51271 195.042 1.91E-02 -1.06E-01 -3.03E-01 -1.39E-01 3.50E-01
73 singlet -79.694240 6.38 51479 194.255 1.90E-02 -2.30E-03 -3.16E-01 -1.47E-01 3.49E-01
74 singlet -79.693810 6.39 51574 193.900 5.99E-03 -9.63E-02 8.71E-02 1.46E-01 1.95E-01
75 singlet -79.693533 6.40 51634 193.672 3.55E-03 -5.87E-02 -1.02E-01 -9.36E-02 1.50E-01
76 singlet -79.693077 6.41 51735 193.296 1.21E-02 2.86E-02 -2.04E-01 -1.86E-01 2.78E-01
77 singlet -79.692260 6.44 51914 192.629 1.72E-03 7.21E-02 -1.58E-02 7.40E-02 1.04E-01
78 singlet -79.691488 6.46 52083 192.003 8.52E-03 -1.50E-01 1.53E-01 -8.73E-02 2.32E-01
79 singlet -79.690589 6.48 52280 191.278 6.93E-04 3.78E-02 5.41E-02 -5.00E-05 6.61E-02
80 singlet -79.690414 6.49 52319 191.137 1.34E-03 -5.11E-02 3.41E-02 -6.84E-02 9.20E-02
81 singlet -79.689987 6.50 52413 190.796 4.70E-03 -1.19E-03 -1.67E-01 3.96E-02 1.71E-01
82 singlet -79.689738 6.51 52467 190.597 4.33E-03 1.51E-02 -1.55E-01 5.27E-02 1.64E-01
83 singlet -79.688869 6.53 52658 189.907 5.02E-04 9.62E-03 2.42E-02 4.96E-02 5.60E-02
84 singlet -79.687351 6.57 52991 188.713 1.78E-02 -2.32E-01 2.35E-01 -3.84E-02 3.32E-01
85 singlet -79.687243 6.57 53015 188.628 9.28E-03 -3.40E-04 2.28E-01 -7.41E-02 2.40E-01
86 singlet -79.686566 6.59 53164 188.101 2.59E-02 8.40E-02 -2.56E-01 2.96E-01 4.00E-01
87 singlet -79.686507 6.59 53176 188.055 2.86E-03 -7.27E-02 -1.10E-01 1.40E-02 1.33E-01
88 singlet -79.685029 6.63 53501 186.915 2.65E-03 1.01E-01 6.37E-02 -4.33E-02 1.27E-01
89 singlet -79.684279 6.65 53665 186.342 1.51E-02 -1.63E-01 2.44E-01 -7.93E-02 3.05E-01
90 singlet -79.682967 6.69 53953 185.347 3.46E-01 2.69E-01 1.13 -8.72E-01 1.45
91 singlet -79.682817 6.69 53986 185.234 2.64E-01 -3.52E-01 -8.69E-01 8.57E-01 1.27
92 singlet -79.682307 6.71 54098 184.850 1.15E-01 -1.49E-02 -7.06E-01 4.51E-01 8.38E-01
93 singlet -79.681699 6.72 54232 184.396 4.39E-02 -4.23E-01 1.23E-02 -2.95E-01 5.16E-01
94 singlet -79.681374 6.73 54303 184.154 5.70E-02 1.77E-01 -4.55E-01 3.27E-01 5.88E-01
95 singlet -79.681002 6.74 54385 183.877 1.06E-01 -1.65E-01 -7.28E-01 2.90E-01 8.01E-01
96 singlet -79.680582 6.75 54477 183.566 5.83E-02 5.44E-01 -1.91E-01 1.38E-01 5.93E-01
97 singlet -79.680386 6.76 54520 183.421 1.81E-03 -3.67E-02 -6.53E-02 -7.30E-02 1.04E-01
98 singlet -79.680165 6.77 54568 183.258 2.52E-02 1.10E-01 -8.91E-02 3.64E-01 3.90E-01
99 singlet -79.679996 6.77 54605 183.134 2.42E-03 -8.62E-02 -4.70E-02 7.06E-02 1.20E-01
100 singlet -79.679679 6.78 54675 182.901 4.57E-03 -1.56E-01 -5.37E-02 -1.71E-02 1.65E-01
101 singlet -79.679282 6.79 54762 182.610 1.13E-02 2.26E-01 1.27E-01 -1.60E-02 2.60E-01
102 singlet -79.678640 6.81 54903 182.141 2.84E-02 -2.41E-01 -3.06E-01 1.34E-01 4.12E-01
103 singlet -79.678422 6.81 54951 181.983 4.27E-03 2.54E-02 -7.25E-02 1.40E-01 1.59E-01
104 singlet -79.678356 6.81 54965 181.934 4.05E-02 7.61E-02 3.23E-01 -3.63E-01 4.92E-01
105 singlet -79.678144 6.82 55012 181.781 1.29E-02 1.56E-02 -6.98E-02 2.68E-01 2.78E-01
106 singlet -79.677744 6.83 55100 181.491 2.15E-02 -3.10E-01 -1.72E-01 -5.22E-02 3.59E-01
107 singlet -79.677266 6.84 55205 181.146 2.23E-02 3.09E-02 2.06E-01 2.99E-01 3.64E-01
108 singlet -79.676831 6.86 55300 180.834 5.82E-02 5.32E-01 -2.16E-01 1.29E-01 5.89E-01
109 singlet -79.676508 6.87 55371 180.602 2.79E-02 -2.03E-01 1.39E-01 -3.23E-01 4.07E-01
110 singlet -79.676376 6.87 55400 180.507 1.24E-02 -2.12E-01 1.14E-01 -1.25E-01 2.71E-01
111 singlet -79.675789 6.88 55529 180.088 5.94E-03 9.24E-02 -1.55E-01 -4.97E-02 1.87E-01
112 singlet -79.675639 6.89 55562 179.982 4.68E-02 -1.18E-01 3.93E-01 -3.29E-01 5.27E-01
113 singlet -79.675272 6.90 55642 179.721 5.25E-02 -1.72E-01 4.85E-01 -2.12E-01 5.57E-01
114 singlet -79.674876 6.91 55729 179.441 2.95E-02 2.82E-01 -1.25E-01 2.81E-01 4.18E-01
115 singlet -79.674681 6.91 55772 179.304 9.62E-02 4.04E-01 -3.23E-01 5.48E-01 7.53E-01
116 singlet -79.674140 6.93 55891 178.922 2.10E-02 3.46E-01 3.49E-02 5.41E-02 3.52E-01
117 singlet -79.673737 6.94 55979 178.640 5.20E-03 -1.11E-01 1.34E-01 -9.11E-03 1.75E-01
118 singlet -79.673170 6.96 56104 178.243 1.33E-02 1.95E-01 1.12E-01 -1.66E-01 2.80E-01
119 singlet -79.673003 6.96 56140 178.127 3.30E-02 1.22E-01 -3.59E-01 2.22E-01 4.40E-01
120 singlet -79.672696 6.97 56208 177.914 6.41E-02 -2.08E-02 -2.44E-01 5.61E-01 6.12E-01
121 singlet -79.672142 6.98 56329 177.530 6.90E-02 -1.01E-01 3.74E-01 -5.02E-01 6.35E-01
122 singlet -79.671870 6.99 56389 177.342 3.32E-03 -1.31E-02 9.62E-03 1.38E-01 1.39E-01
123 singlet -79.671665 7.00 56434 177.200 1.24E-03 -2.51E-02 3.60E-02 -7.30E-02 8.52E-02
124 singlet -79.671181 7.01 56540 176.867 7.43E-02 3.25E-02 -6.54E-01 5.26E-02 6.57E-01
125 singlet -79.670600 7.03 56668 176.469 3.72E-02 -2.64E-02 4.64E-01 -1.37E-02 4.65E-01
126 singlet -79.669905 7.04 56820 175.996 2.91E-03 -3.39E-02 9.36E-02 8.35E-02 1.29E-01
127 singlet -79.669638 7.05 56879 175.814 1.68E-02 -1.78E-01 2.12E-01 -1.42E-01 3.12E-01
128 singlet -79.669151 7.07 56986 175.485 2.03E-02 1.40E-01 2.58E-01 -1.76E-01 3.43E-01
129 singlet -79.668606 7.08 57105 175.117 1.91E-02 -2.65E-01 2.89E-02 1.97E-01 3.31E-01
130 singlet -79.668353 7.09 57161 174.947 8.88E-03 -1.45E-01 1.72E-01 1.73E-02 2.26E-01
131 singlet -79.667848 7.10 57272 174.608 1.22E-02 1.23E-01 -2.17E-01 8.92E-02 2.65E-01
132 singlet -79.667589 7.11 57329 174.435 6.18E-03 1.23E-01 -1.41E-01 1.44E-02 1.88E-01
133 singlet -79.667126 7.12 57430 174.127 1.04E-03 -2.36E-02 7.29E-02 -1.02E-02 7.73E-02
134 singlet -79.666973 7.12 57464 174.025 2.49E-02 -2.56E-02 -6.19E-02 -3.72E-01 3.78E-01
135 singlet -79.666121 7.15 57651 173.460 1.59E-02 -3.43E-02 1.15E-01 -2.77E-01 3.01E-01
136 singlet -79.665728 7.16 57737 173.201 1.70E-02 7.35E-02 -2.18E-01 2.10E-01 3.12E-01
137 singlet -79.665246 7.17 57843 172.884 1.01E-02 1.19E-01 -1.58E-01 1.34E-01 2.39E-01
138 singlet -79.664888 7.18 57921 172.650 1.25E-02 -2.17E-02 2.42E-01 1.09E-01 2.67E-01
139 singlet -79.664205 7.20 58071 172.204 5.97E-03 -1.53E-01 -9.94E-02 1.71E-02 1.84E-01
140 singlet -79.663500 7.22 58226 171.747 8.50E-03 -1.06E-01 -1.21E-01 -1.48E-01 2.19E-01
141 singlet -79.663311 7.22 58267 171.624 2.09E-02 -2.84E-02 -3.41E-01 2.94E-02 3.43E-01
142 singlet -79.663270 7.23 58276 171.598 9.49E-03 1.31E-01 -1.70E-01 -8.65E-02 2.31E-01
143 singlet -79.662803 7.24 58379 171.297 2.29E-02 -3.47E-01 -8.37E-02 -3.88E-02 3.59E-01
144 singlet -79.662632 7.24 58416 171.187 4.88E-03 3.23E-02 -6.25E-02 1.50E-01 1.65E-01
145 singlet -79.662388 7.25 58470 171.030 2.62E-02 -1.33E-01 3.60E-01 -7.83E-03 3.84E-01
146 singlet -79.662128 7.26 58527 170.863 5.26E-03 1.22E-01 1.19E-01 -1.90E-02 1.72E-01
147 singlet -79.661567 7.27 58650 170.504 4.51E-02 4.25E-01 -1.74E-01 -2.04E-01 5.03E-01
148 singlet -79.661390 7.28 58689 170.392 8.88E-03 -1.05E-01 9.24E-02 -1.73E-01 2.23E-01
149 singlet -79.661248 7.28 58720 170.301 2.05E-02 -2.17E-01 1.91E-01 -1.76E-01 3.39E-01
150 singlet -79.661070 7.29 58759 170.188 8.79E-02 -6.96E-01 1.05E-02 -8.72E-02 7.02E-01
151 singlet -79.660621 7.30 58858 169.903 2.40E-02 9.83E-03 2.03E-01 3.04E-01 3.66E-01
152 singlet -79.660591 7.30 58864 169.884 6.26E-03 1.75E-01 2.58E-02 -6.03E-02 1.87E-01
153 singlet -79.660335 7.31 58920 169.722 9.10E-03 1.57E-01 -1.43E-01 -7.28E-02 2.25E-01
154 singlet -79.659761 7.32 59046 169.360 9.77E-03 2.26E-01 -5.40E-02 9.16E-03 2.33E-01
155 singlet -79.659326 7.33 59142 169.086 3.43E-02 -3.41E-01 2.52E-01 1.02E-01 4.36E-01
156 singlet -79.659104 7.34 59191 168.947 4.93E-02 -4.28E-01 1.85E-01 -2.37E-01 5.23E-01
157 singlet -79.658698 7.35 59280 168.693 1.95E-02 -9.72E-02 3.01E-01 8.92E-02 3.29E-01
158 singlet -79.658320 7.36 59363 168.458 1.89E-02 3.24E-01 -1.00E-02 -8.13E-03 3.24E-01
159 singlet -79.658177 7.36 59394 168.369 8.19E-03 1.45E-01 1.15E-01 1.04E-01 2.13E-01
160 singlet -79.657945 7.37 59445 168.224 3.14E-02 4.04E-01 -7.58E-02 6.91E-02 4.17E-01
161 singlet -79.657286 7.39 59590 167.816 1.03E-02 -2.25E-01 8.06E-02 -1.29E-02 2.39E-01
162 singlet -79.657237 7.39 59600 167.786 9.33E-04 -7.17E-02 -2.59E-04 -2.28E-03 7.17E-02
163 singlet -79.656383 7.41 59788 167.260 1.79E-03 7.52E-02 -2.14E-02 -6.11E-02 9.92E-02
164 singlet -79.656330 7.41 59799 167.227 1.21E-02 6.92E-02 -2.33E-01 8.56E-02 2.58E-01
165 singlet -79.656190 7.42 59830 167.141 1.44E-02 -2.69E-01 -4.79E-02 -6.66E-02 2.82E-01
166 singlet -79.655650 7.43 59949 166.811 1.87E-02 1.98E-02 -2.57E-01 1.89E-01 3.20E-01
167 singlet -79.655456 7.44 59991 166.692 4.98E-03 -7.02E-02 -1.15E-02 -1.49E-01 1.65E-01
168 singlet -79.654811 7.46 60133 166.300 1.05E-02 -1.40E-01 1.90E-01 -4.62E-02 2.40E-01
169 singlet -79.654629 7.46 60173 166.190 1.22E-02 -2.33E-01 -1.10E-01 -8.46E-03 2.58E-01
170 singlet -79.654319 7.47 60241 166.002 3.44E-03 9.00E-02 -7.25E-02 7.37E-02 1.37E-01
171 singlet -79.653693 7.49 60378 165.624 1.88E-02 2.91E-01 -1.08E-01 7.88E-02 3.20E-01
172 singlet -79.653110 7.50 60506 165.274 1.29E-02 -2.62E-01 2.85E-02 -2.29E-02 2.65E-01
173 singlet -79.652783 7.51 60578 165.078 3.82E-03 -1.01E-01 -6.04E-02 -8.23E-02 1.44E-01
174 singlet -79.652450 7.52 60651 164.879 7.18E-03 -5.27E-03 -1.89E-01 -5.43E-02 1.97E-01
175 singlet -79.652047 7.53 60739 164.639 6.40E-03 -1.38E-01 -5.47E-02 -1.11E-01 1.86E-01
176 singlet -79.651604 7.54 60837 164.376 3.10E-02 -3.52E-02 -4.06E-01 -3.71E-02 4.09E-01
177 singlet -79.650783 7.57 61017 163.891 9.86E-03 -2.14E-01 -6.95E-02 -4.84E-02 2.30E-01
178 singlet -79.650689 7.57 61038 163.835 5.54E-02 -5.15E-01 1.55E-01 9.75E-02 5.46E-01
179 singlet -79.650452 7.57 61090 163.696 1.57E-02 2.88E-01 3.86E-02 -1.18E-02 2.91E-01
180 singlet -79.649875 7.59 61216 163.357 4.55E-03 -1.39E-01 5.55E-03 -7.12E-02 1.56E-01
181 singlet -79.649717 7.59 61251 163.265 1.76E-03 7.39E-02 -5.80E-02 -2.55E-02 9.74E-02
182 singlet -79.649478 7.60 61303 163.125 2.09E-02 3.03E-01 -1.41E-01 1.51E-02 3.35E-01
183 singlet -79.649332 7.60 61335 163.040 1.02E-02 -1.74E-01 1.47E-01 5.19E-02 2.34E-01
184 singlet -79.648812 7.62 61449 162.737 1.70E-02 -2.48E-01 -9.35E-02 -1.44E-01 3.02E-01
185 singlet -79.648663 7.62 61482 162.651 6.86E-03 -1.44E-01 2.61E-02 -1.23E-01 1.91E-01
186 singlet -79.648203 7.64 61583 162.384 1.63E-02 -2.89E-01 -4.62E-02 3.03E-02 2.95E-01
187 singlet -79.647810 7.65 61669 162.157 8.46E-03 1.45E-01 1.17E-01 9.98E-02 2.12E-01
188 singlet -79.647711 7.65 61691 162.099 2.08E-02 -1.42E-01 2.96E-01 5.40E-02 3.33E-01
189 singlet -79.647303 7.66 61781 161.865 1.40E-02 2.16E-02 -2.44E-01 -1.20E-01 2.73E-01
190 singlet -79.646765 7.67 61899 161.556 5.15E-03 -2.59E-02 -6.21E-02 -1.51E-01 1.65E-01
191 singlet -79.646491 7.68 61959 161.399 1.78E-02 -2.98E-01 -3.41E-02 -6.89E-02 3.08E-01
192 singlet -79.646107 7.69 62043 161.180 1.72E-03 3.72E-03 8.60E-02 -4.15E-02 9.56E-02
193 singlet -79.645469 7.71 62183 160.817 3.61E-03 5.23E-03 -1.32E-01 4.01E-02 1.38E-01
194 singlet -79.644838 7.73 62322 160.460 1.98E-02 1.16E-01 -2.43E-01 -1.78E-01 3.23E-01
195 singlet -79.644641 7.73 62365 160.348 2.21E-02 3.22E-01 -9.53E-02 6.36E-02 3.42E-01
196 singlet -79.644203 7.74 62461 160.101 1.74E-02 2.86E-01 -9.92E-02 1.15E-02 3.03E-01
197 singlet -79.644091 7.75 62486 160.038 1.62E-03 5.41E-02 -4.37E-02 -6.10E-02 9.25E-02
198 singlet -79.643726 7.76 62566 159.833 4.53E-03 9.55E-02 4.67E-02 -1.12E-01 1.54E-01
199 singlet -79.643539 7.76 62607 159.729 5.58E-03 -1.64E-01 4.50E-02 -1.86E-02 1.71E-01
200 singlet -79.643287 7.77 62662 159.588 5.15E-03 1.48E-01 7.14E-02 2.69E-03 1.64E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.11Osc. strength : 1.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7130 98a -1.0973 34.44
93a -6.7130 99a -0.8882 19.99
93a -6.7130 100a -0.6642 1.57
94a -6.6772 98a -1.0973 4.69
95a -6.6615 98a -1.0973 22.36
95a -6.6615 99a -0.8882 9.31
96a -6.4354 98a -1.0973 3.34
96a -6.4354 99a -0.8882 1.07

2 singlet∆E (eV): 4.13Osc. strength : 6.00E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7130 98a -1.0973 7.33
93a -6.7130 99a -0.8882 1.39
94a -6.6772 98a -1.0973 42.09
94a -6.6772 99a -0.8882 43.95
94a -6.6772 100a -0.6642 1.65
95a -6.6615 99a -0.8882 1.15

3 singlet∆E (eV): 4.21Osc. strength : 4.34E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.0737 98a -1.0973 95.61

4 singlet∆E (eV): 4.50Osc. strength : 4.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.4354 98a -1.0973 1.71
97a -6.0737 99a -0.8882 66.8
97a -6.0737 100a -0.6642 26.98

5 singlet∆E (eV): 4.58Osc. strength : 4.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.0737 99a -0.8882 28.53
97a -6.0737 100a -0.6642 66.57

6 singlet∆E (eV): 4.67Osc. strength : 1.24E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7130 98a -1.0973 3.93
94a -6.6772 98a -1.0973 1.41
96a -6.4354 98a -1.0973 89.55

7 singlet∆E (eV): 4.81Osc. strength : 1.35E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.6615 98a -1.0973 2.15
96a -6.4354 99a -0.8882 68.19
96a -6.4354 100a -0.6642 20.85
97a -6.0737 101a -0.4314 3.38

8 singlet∆E (eV): 4.82Osc. strength : 6.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 98a -1.0973 1.17
90a -7.3687 100a -0.6642 1.55
96a -6.4354 100a -0.6642 3.09
97a -6.0737 101a -0.4314 87.2

9 singlet∆E (eV): 4.91Osc. strength : 1.08E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.6615 99a -0.8882 1.07
96a -6.4354 99a -0.8882 11.85
96a -6.4354 100a -0.6642 48.73
97a -6.0737 102a -0.3085 28.28

10 singlet∆E (eV): 4.92Osc. strength : 1.12E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 98a -1.0973 1.08
93a -6.7130 98a -1.0973 21.45
94a -6.6772 98a -1.0973 3.8
95a -6.6615 98a -1.0973 53.49
95a -6.6615 100a -0.6642 1.39
96a -6.4354 98a -1.0973 1.35
96a -6.4354 100a -0.6642 2.2
97a -6.0737 102a -0.3085 9.45

11 singlet∆E (eV): 4.95Osc. strength : 4.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 100a -0.6642 1.33
93a -6.7130 98a -1.0973 3.43
95a -6.6615 98a -1.0973 5.05
95a -6.6615 100a -0.6642 2.22
96a -6.4354 99a -0.8882 12.25
96a -6.4354 100a -0.6642 16.71
97a -6.0737 102a -0.3085 51.31

12 singlet∆E (eV): 5.05Osc. strength : 2.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7130 99a -0.8882 5.6
94a -6.6772 99a -0.8882 1.94
94a -6.6772 100a -0.6642 1.02
95a -6.6615 99a -0.8882 31.53
95a -6.6615 100a -0.6642 43.52
96a -6.4354 100a -0.6642 1.79
96a -6.4354 101a -0.4314 2.16
97a -6.0737 102a -0.3085 1.53

13 singlet∆E (eV): 5.10Osc. strength : 4.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.0607 100a -0.6642 1.19
93a -6.7130 99a -0.8882 11.11
93a -6.7130 100a -0.6642 15.87
94a -6.6772 100a -0.6642 1.16
94a -6.6772 101a -0.4314 1.85
95a -6.6615 99a -0.8882 12.52
95a -6.6615 100a -0.6642 5.86
96a -6.4354 101a -0.4314 25.41
96a -6.4354 102a -0.3085 11.07
97a -6.0737 103a -0.1317 3.85

14 singlet∆E (eV): 5.13Osc. strength : 4.89E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7130 100a -0.6642 1.23
94a -6.6772 99a -0.8882 1.75
94a -6.6772 100a -0.6642 4.64
94a -6.6772 101a -0.4314 2.19
95a -6.6615 100a -0.6642 7.66
95a -6.6615 104a 0.1071 1.03
96a -6.4354 101a -0.4314 7.24
96a -6.4354 102a -0.3085 1.98
96a -6.4354 104a 0.1071 1.3
97a -6.0737 103a -0.1317 61.45

15 singlet∆E (eV): 5.14Osc. strength : 3.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7130 99a -0.8882 3.5
93a -6.7130 100a -0.6642 2.83
93a -6.7130 101a -0.4314 1.88
93a -6.7130 102a -0.3085 1.58
94a -6.6772 99a -0.8882 7.68
94a -6.6772 100a -0.6642 22.64
94a -6.6772 101a -0.4314 5.22
94a -6.6772 102a -0.3085 2.09
95a -6.6615 99a -0.8882 4.48
95a -6.6615 100a -0.6642 10.88

16 singlet∆E (eV): 5.17Osc. strength : 2.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.0607 100a -0.6642 2.08
93a -6.7130 99a -0.8882 4
93a -6.7130 100a -0.6642 4.63
93a -6.7130 101a -0.4314 1.96
94a -6.6772 98a -1.0973 1.04
94a -6.6772 99a -0.8882 1.76
94a -6.6772 100a -0.6642 28.35
94a -6.6772 101a -0.4314 4.14
94a -6.6772 102a -0.3085 2.3
95a -6.6615 99a -0.8882 13.21

17 singlet∆E (eV): 5.19Osc. strength : 2.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7130 100a -0.6642 52.55
93a -6.7130 101a -0.4314 1.12
93a -6.7130 102a -0.3085 1.01
94a -6.6772 98a -1.0973 1.19
94a -6.6772 99a -0.8882 3.48
94a -6.6772 101a -0.4314 3.51
94a -6.6772 102a -0.3085 1.92
95a -6.6615 99a -0.8882 6.62
95a -6.6615 100a -0.6642 1.86
95a -6.6615 101a -0.4314 3.01

18 singlet∆E (eV): 5.25Osc. strength : 9.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7130 98a -1.0973 3.96
93a -6.7130 99a -0.8882 2.58
94a -6.6772 98a -1.0973 41.7
94a -6.6772 99a -0.8882 34.97
94a -6.6772 100a -0.6642 7.69
94a -6.6772 101a -0.4314 3.04
94a -6.6772 102a -0.3085 1.36

19 singlet∆E (eV): 5.29Osc. strength : 1.61E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 99a -0.8882 3.33
92a -7.0607 98a -1.0973 58.26
92a -7.0607 99a -0.8882 1.01
93a -6.7130 98a -1.0973 6.37
93a -6.7130 99a -0.8882 17.69
93a -6.7130 100a -0.6642 1.23
95a -6.6615 98a -1.0973 3.3
95a -6.6615 99a -0.8882 1.92

20 singlet∆E (eV): 5.30Osc. strength : 8.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 99a -0.8882 1.5
92a -7.0607 98a -1.0973 27.46
93a -6.7130 98a -1.0973 15.45
93a -6.7130 99a -0.8882 29.26
93a -6.7130 100a -0.6642 1.12
94a -6.6772 99a -0.8882 1.97
95a -6.6615 98a -1.0973 6.16
95a -6.6615 99a -0.8882 12.18

21 singlet∆E (eV): 5.35Osc. strength : 3.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7130 101a -0.4314 2.38
93a -6.7130 103a -0.1317 1.08
95a -6.6615 101a -0.4314 6.91
95a -6.6615 103a -0.1317 4.59
96a -6.4354 102a -0.3085 11.24
96a -6.4354 103a -0.1317 14.14
97a -6.0737 104a 0.1071 51.11

22 singlet∆E (eV): 5.37Osc. strength : 2.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2175 98a -1.0973 2.26
91a -7.2175 100a -0.6642 1.91
92a -7.0607 100a -0.6642 2.3
93a -6.7130 101a -0.4314 13.63
93a -6.7130 102a -0.3085 3.67
94a -6.6772 101a -0.4314 3.25
95a -6.6615 100a -0.6642 2.88
95a -6.6615 101a -0.4314 36.59
95a -6.6615 102a -0.3085 6.42
95a -6.6615 103a -0.1317 1.16

23 singlet∆E (eV): 5.41Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 102a -0.3085 1.67
91a -7.2175 98a -1.0973 8.07
92a -7.0607 100a -0.6642 1.03
93a -6.7130 102a -0.3085 3.38
95a -6.6615 102a -0.3085 12.97
95a -6.6615 103a -0.1317 1.63
96a -6.4354 101a -0.4314 16.91
96a -6.4354 102a -0.3085 38.46
96a -6.4354 103a -0.1317 1.31
97a -6.0737 104a 0.1071 5.9

24 singlet∆E (eV): 5.43Osc. strength : 1.41E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 99a -0.8882 2.46
91a -7.2175 98a -1.0973 74.83
91a -7.2175 99a -0.8882 1.69
92a -7.0607 98a -1.0973 2.47
92a -7.0607 99a -0.8882 4.16
92a -7.0607 100a -0.6642 1.12
95a -6.6615 102a -0.3085 3.26
96a -6.4354 101a -0.4314 1.11
96a -6.4354 102a -0.3085 1.15

25 singlet∆E (eV): 5.45Osc. strength : 8.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 98a -1.0973 32.02
91a -7.2175 98a -1.0973 1.41
91a -7.2175 99a -0.8882 1.93
92a -7.0607 99a -0.8882 53.72
95a -6.6615 102a -0.3085 1.68

26 singlet∆E (eV): 5.57Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.0607 99a -0.8882 2.34
92a -7.0607 100a -0.6642 3.01
93a -6.7130 104a 0.1071 3.84
94a -6.6772 103a -0.1317 1.6
95a -6.6615 101a -0.4314 6.46
95a -6.6615 102a -0.3085 8.25
95a -6.6615 103a -0.1317 7.13
95a -6.6615 104a 0.1071 2.15
96a -6.4354 102a -0.3085 3.07
96a -6.4354 103a -0.1317 33.44

27 singlet∆E (eV): 5.59Osc. strength : 3.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 98a -1.0973 23.07
91a -7.2175 98a -1.0973 2.15
91a -7.2175 99a -0.8882 18.85
91a -7.2175 100a -0.6642 3.26
92a -7.0607 99a -0.8882 14.22
92a -7.0607 100a -0.6642 16.83
94a -6.6772 101a -0.4314 1.58
94a -6.6772 103a -0.1317 5.02
94a -6.6772 104a 0.1071 2.88
96a -6.4354 103a -0.1317 2.27

28 singlet∆E (eV): 5.61Osc. strength : 9.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 98a -1.0973 2.76
91a -7.2175 99a -0.8882 1.64
92a -7.0607 99a -0.8882 1
92a -7.0607 100a -0.6642 1.23
93a -6.7130 103a -0.1317 4.63
94a -6.6772 100a -0.6642 1.88
94a -6.6772 101a -0.4314 6.75
94a -6.6772 102a -0.3085 1.71
94a -6.6772 103a -0.1317 35.53
94a -6.6772 104a 0.1071 24.48

29 singlet∆E (eV): 5.62Osc. strength : 3.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7130 101a -0.4314 4.04
93a -6.7130 102a -0.3085 2.68
93a -6.7130 103a -0.1317 25.56
93a -6.7130 104a 0.1071 16.15
94a -6.6772 103a -0.1317 2.16
95a -6.6615 103a -0.1317 10.54
95a -6.6615 104a 0.1071 8.16
95a -6.6615 106a 0.3744 1.26
96a -6.4354 103a -0.1317 2.2
96a -6.4354 104a 0.1071 3.89

30 singlet∆E (eV): 5.66Osc. strength : 3.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7130 100a -0.6642 3.88
94a -6.6772 100a -0.6642 26.02
94a -6.6772 101a -0.4314 45.44
94a -6.6772 102a -0.3085 11.79
94a -6.6772 103a -0.1317 3.98
94a -6.6772 104a 0.1071 2.13

31 singlet∆E (eV): 5.67Osc. strength : 3.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 98a -1.0973 8.84
90a -7.3687 101a -0.4314 1.26
91a -7.2175 99a -0.8882 1.75
91a -7.2175 100a -0.6642 2.35
92a -7.0607 99a -0.8882 9.54
92a -7.0607 100a -0.6642 33.08
95a -6.6615 101a -0.4314 9.39
95a -6.6615 102a -0.3085 6.78
96a -6.4354 102a -0.3085 3.78
96a -6.4354 103a -0.1317 3.71

32 singlet∆E (eV): 5.69Osc. strength : 2.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 98a -1.0973 14.04
91a -7.2175 99a -0.8882 11.47
91a -7.2175 100a -0.6642 13.76
92a -7.0607 99a -0.8882 5.86
92a -7.0607 100a -0.6642 3.94
95a -6.6615 101a -0.4314 3.98
95a -6.6615 102a -0.3085 1.52
96a -6.4354 102a -0.3085 1.27
97a -6.0737 105a 0.2561 15.28
97a -6.0737 106a 0.3744 17.08

33 singlet∆E (eV): 5.70Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 98a -1.0973 3.23
90a -7.3687 99a -0.8882 1.77
91a -7.2175 99a -0.8882 11.26
91a -7.2175 100a -0.6642 3.98
93a -6.7130 101a -0.4314 5.54
95a -6.6615 101a -0.4314 8.95
95a -6.6615 102a -0.3085 1.06
96a -6.4354 102a -0.3085 1.31
96a -6.4354 103a -0.1317 7.11
96a -6.4354 104a 0.1071 1.44

34 singlet∆E (eV): 5.71Osc. strength : 7.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 98a -1.0973 3.81
91a -7.2175 99a -0.8882 30.38
92a -7.0607 100a -0.6642 12.21
93a -6.7130 100a -0.6642 2.28
93a -6.7130 101a -0.4314 22.04
93a -6.7130 102a -0.3085 4.95
95a -6.6615 100a -0.6642 1.61
95a -6.6615 101a -0.4314 7.09
95a -6.6615 102a -0.3085 3.69
95a -6.6615 103a -0.1317 1.33

35 singlet∆E (eV): 5.73Osc. strength : 4.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 99a -0.8882 1.24
91a -7.2175 99a -0.8882 4.31
91a -7.2175 100a -0.6642 3.68
92a -7.0607 100a -0.6642 4.14
93a -6.7130 100a -0.6642 4.41
93a -6.7130 101a -0.4314 28.01
95a -6.6615 100a -0.6642 2.4
95a -6.6615 102a -0.3085 19.12
96a -6.4354 101a -0.4314 1.75
96a -6.4354 102a -0.3085 4.03

36 singlet∆E (eV): 5.74Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 99a -0.8882 2.42
92a -7.0607 103a -0.1317 1.83
93a -6.7130 101a -0.4314 1.79
95a -6.6615 102a -0.3085 2.96
95a -6.6615 103a -0.1317 4.09
95a -6.6615 104a 0.1071 3.28
96a -6.4354 103a -0.1317 18.37
96a -6.4354 104a 0.1071 3.4
97a -6.0737 104a 0.1071 7.7
97a -6.0737 105a 0.2561 23.1

37 singlet∆E (eV): 5.77Osc. strength : 4.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 98a -1.0973 2.18
90a -7.3687 99a -0.8882 11.75
90a -7.3687 102a -0.3085 1.32
91a -7.2175 99a -0.8882 1.59
91a -7.2175 100a -0.6642 27.63
91a -7.2175 101a -0.4314 5.65
92a -7.0607 100a -0.6642 3.97
92a -7.0607 101a -0.4314 13.64
95a -6.6615 102a -0.3085 2.23
95a -6.6615 103a -0.1317 1.5

38 singlet∆E (eV): 5.80Osc. strength : 4.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 98a -1.0973 1.61
90a -7.3687 99a -0.8882 56.3
91a -7.2175 98a -1.0973 3.5
91a -7.2175 99a -0.8882 5.56
91a -7.2175 100a -0.6642 7.34
91a -7.2175 101a -0.4314 1.73
92a -7.0607 98a -1.0973 2.01
92a -7.0607 100a -0.6642 3.39
95a -6.6615 102a -0.3085 4.25
96a -6.4354 105a 0.2561 1.51

39 singlet∆E (eV): 5.81Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 99a -0.8882 9
91a -7.2175 100a -0.6642 5.78
92a -7.0607 102a -0.3085 1.23
92a -7.0607 103a -0.1317 4.57
93a -6.7130 102a -0.3085 1.5
93a -6.7130 103a -0.1317 1.26
95a -6.6615 102a -0.3085 4.02
95a -6.6615 103a -0.1317 3.66
95a -6.6615 104a 0.1071 4.26
96a -6.4354 104a 0.1071 13.05

40 singlet∆E (eV): 5.83Osc. strength : 6.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7130 101a -0.4314 1.35
93a -6.7130 102a -0.3085 14.53
93a -6.7130 103a -0.1317 2.31
94a -6.6772 101a -0.4314 2.33
94a -6.6772 102a -0.3085 8.57
95a -6.6615 102a -0.3085 2.88
95a -6.6615 103a -0.1317 17.4
95a -6.6615 104a 0.1071 2.02
96a -6.4354 104a 0.1071 6.23
96a -6.4354 105a 0.2561 1.15

41 singlet∆E (eV): 5.84Osc. strength : 2.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.1577 100a -0.6642 1.03
91a -7.2175 100a -0.6642 2.68
91a -7.2175 101a -0.4314 1.79
91a -7.2175 102a -0.3085 1.97
92a -7.0607 101a -0.4314 3.38
92a -7.0607 102a -0.3085 1.2
93a -6.7130 101a -0.4314 1.2
93a -6.7130 102a -0.3085 18.61
93a -6.7130 103a -0.1317 3.07
94a -6.6772 101a -0.4314 4.44

42 singlet∆E (eV): 5.86Osc. strength : 2.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 101a -0.4314 1.29
91a -7.2175 99a -0.8882 1.01
91a -7.2175 100a -0.6642 14.09
91a -7.2175 101a -0.4314 8.19
91a -7.2175 102a -0.3085 4.63
92a -7.0607 101a -0.4314 23
92a -7.0607 102a -0.3085 4.14
93a -6.7130 103a -0.1317 1.32
94a -6.6772 101a -0.4314 4.66
94a -6.6772 102a -0.3085 14.21

43 singlet∆E (eV): 5.86Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.2262 98a -1.0973 1.16
89a -8.1577 98a -1.0973 2.95
89a -8.1577 100a -0.6642 7.5
89a -8.1577 101a -0.4314 2.92
89a -8.1577 102a -0.3085 2.55
91a -7.2175 101a -0.4314 2.56
92a -7.0607 101a -0.4314 4.62
93a -6.7130 101a -0.4314 5.36
93a -6.7130 102a -0.3085 31.69
93a -6.7130 103a -0.1317 2.54

44 singlet∆E (eV): 5.88Osc. strength : 7.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.2262 100a -0.6642 4.19
88a -8.2262 101a -0.4314 1.25
89a -8.1577 98a -1.0973 17.59
89a -8.1577 99a -0.8882 2.01
89a -8.1577 100a -0.6642 19.85
89a -8.1577 101a -0.4314 10.49
89a -8.1577 102a -0.3085 5.05
90a -7.3687 99a -0.8882 1.09
90a -7.3687 100a -0.6642 2.44
93a -6.7130 102a -0.3085 3.76

45 singlet∆E (eV): 5.90Osc. strength : 4.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.2262 98a -1.0973 6.02
88a -8.2262 100a -0.6642 27.69
88a -8.2262 101a -0.4314 4.7
88a -8.2262 102a -0.3085 3.53
89a -8.1577 98a -1.0973 2.08
89a -8.1577 100a -0.6642 4.41
89a -8.1577 101a -0.4314 1.48
90a -7.3687 100a -0.6642 1.61
91a -7.2175 100a -0.6642 1.52
92a -7.0607 101a -0.4314 1.41

46 singlet∆E (eV): 5.92Osc. strength : 9.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.2262 98a -1.0973 8.91
88a -8.2262 100a -0.6642 14.21
88a -8.2262 101a -0.4314 3.23
88a -8.2262 102a -0.3085 2.14
89a -8.1577 98a -1.0973 1.46
89a -8.1577 100a -0.6642 5.1
92a -7.0607 101a -0.4314 2.33
93a -6.7130 102a -0.3085 1.15
93a -6.7130 103a -0.1317 6.81
95a -6.6615 103a -0.1317 7.79

47 singlet∆E (eV): 5.96Osc. strength : 2.10E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 98a -1.0973 4.86
87a -8.3159 99a -0.8882 4.68
88a -8.2262 98a -1.0973 1.11
89a -8.1577 100a -0.6642 1.99
89a -8.1577 101a -0.4314 1.45
90a -7.3687 100a -0.6642 22.56
91a -7.2175 102a -0.3085 5.51
92a -7.0607 101a -0.4314 9.52
92a -7.0607 102a -0.3085 27.96
96a -6.4354 105a 0.2561 2.84

48 singlet∆E (eV): 5.99Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 100a -0.6642 27.43
91a -7.2175 100a -0.6642 1.43
91a -7.2175 102a -0.3085 7.88
92a -7.0607 101a -0.4314 12.21
92a -7.0607 102a -0.3085 18.17
96a -6.4354 104a 0.1071 3.79
96a -6.4354 106a 0.3744 5.78
97a -6.0737 107a 0.6167 8.78

49 singlet∆E (eV): 6.00Osc. strength : 7.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 98a -1.0973 1.51
87a -8.3159 99a -0.8882 1.63
88a -8.2262 98a -1.0973 1.38
90a -7.3687 100a -0.6642 16.48
92a -7.0607 101a -0.4314 1.8
92a -7.0607 102a -0.3085 1.23
95a -6.6615 103a -0.1317 3.3
95a -6.6615 105a 0.2561 1.58
96a -6.4354 104a 0.1071 14.49
96a -6.4354 105a 0.2561 3.83

50 singlet∆E (eV): 6.04Osc. strength : 8.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 100a -0.6642 1.19
91a -7.2175 101a -0.4314 1.06
95a -6.6615 105a 0.2561 1.78
95a -6.6615 106a 0.3744 2.73
96a -6.4354 105a 0.2561 6.97
96a -6.4354 106a 0.3744 5.85
97a -6.0737 107a 0.6167 2.07
97a -6.0737 108a 0.7141 29.84
97a -6.0737 109a 0.7370 29.19
97a -6.0737 111a 0.9088 1.21

51 singlet∆E (eV): 6.07Osc. strength : 5.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.2262 99a -0.8882 3.16
88a -8.2262 100a -0.6642 2.74
89a -8.1577 98a -1.0973 18.38
89a -8.1577 99a -0.8882 12.27
89a -8.1577 100a -0.6642 2.5
89a -8.1577 101a -0.4314 3.54
89a -8.1577 102a -0.3085 2
91a -7.2175 102a -0.3085 1.1
91a -7.2175 103a -0.1317 1.07
92a -7.0607 103a -0.1317 1.28

52 singlet∆E (eV): 6.07Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.1577 98a -1.0973 2.25
89a -8.1577 99a -0.8882 3.32
90a -7.3687 100a -0.6642 3.13
91a -7.2175 101a -0.4314 41.64
91a -7.2175 102a -0.3085 2.87
92a -7.0607 101a -0.4314 8.56
92a -7.0607 102a -0.3085 5.69
92a -7.0607 103a -0.1317 1.87
93a -6.7130 104a 0.1071 1.52
95a -6.6615 104a 0.1071 2.18

53 singlet∆E (eV): 6.09Osc. strength : 2.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.2262 98a -1.0973 19.2
88a -8.2262 99a -0.8882 1.92
88a -8.2262 101a -0.4314 1.19
89a -8.1577 99a -0.8882 11.96
89a -8.1577 100a -0.6642 3.17
90a -7.3687 103a -0.1317 4.38
91a -7.2175 104a 0.1071 1.41
92a -7.0607 103a -0.1317 1.15
92a -7.0607 104a 0.1071 3.87
95a -6.6615 103a -0.1317 1.04

54 singlet∆E (eV): 6.10Osc. strength : 2.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 98a -1.0973 1.9
87a -8.3159 99a -0.8882 1.05
88a -8.2262 98a -1.0973 1.44
89a -8.1577 98a -1.0973 7.13
89a -8.1577 99a -0.8882 8.36
89a -8.1577 100a -0.6642 2.52
89a -8.1577 101a -0.4314 1.3
89a -8.1577 102a -0.3085 1.05
90a -7.3687 103a -0.1317 1.96
91a -7.2175 101a -0.4314 20.09

55 singlet∆E (eV): 6.11Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 98a -1.0973 2.26
88a -8.2262 98a -1.0973 24.06
88a -8.2262 99a -0.8882 13.69
88a -8.2262 100a -0.6642 7.56
88a -8.2262 101a -0.4314 1.79
89a -8.1577 98a -1.0973 8.74
89a -8.1577 99a -0.8882 1.22
89a -8.1577 101a -0.4314 1.08
90a -7.3687 100a -0.6642 2.37
90a -7.3687 101a -0.4314 3.15

56 singlet∆E (eV): 6.16Osc. strength : 4.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 101a -0.4314 2.49
91a -7.2175 102a -0.3085 8.24
92a -7.0607 102a -0.3085 5.63
92a -7.0607 103a -0.1317 5.66
95a -6.6615 104a 0.1071 6.61
95a -6.6615 106a 0.3744 1.2
96a -6.4354 106a 0.3744 23.35
97a -6.0737 107a 0.6167 10.69
97a -6.0737 108a 0.7141 3.89
97a -6.0737 109a 0.7370 6.89

57 singlet∆E (eV): 6.18Osc. strength : 1.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 99a -0.8882 2.32
87a -8.3159 98a -1.0973 11.28
88a -8.2262 98a -1.0973 1.17
90a -7.3687 101a -0.4314 54.71
90a -7.3687 102a -0.3085 3.3
91a -7.2175 100a -0.6642 1.02
91a -7.2175 101a -0.4314 2.96
91a -7.2175 102a -0.3085 1.19
92a -7.0607 103a -0.1317 1.03
95a -6.6615 101a -0.4314 1.94

58 singlet∆E (eV): 6.19Osc. strength : 8.70E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.3159 98a -1.0973 1.69
88a -8.2262 98a -1.0973 1.34
90a -7.3687 101a -0.4314 2.74
90a -7.3687 103a -0.1317 1.44
91a -7.2175 102a -0.3085 1.59
92a -7.0607 102a -0.3085 1.89
92a -7.0607 103a -0.1317 1.49
93a -6.7130 107a 0.6167 1.03
95a -6.6615 106a 0.3744 1.17
95a -6.6615 107a 0.6167 1.61

59 singlet∆E (eV): 6.19Osc. strength : 1.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 100a -0.6642 1.01
91a -7.2175 102a -0.3085 34.42
92a -7.0607 101a -0.4314 1.39
92a -7.0607 102a -0.3085 16.06
94a -6.6772 104a 0.1071 1.67
95a -6.6615 103a -0.1317 2.47
95a -6.6615 104a 0.1071 11.73
96a -6.4354 105a 0.2561 1.07
96a -6.4354 109a 0.7370 1.2
96a -6.4354 112a 0.9660 1.94

60 singlet∆E (eV): 6.21Osc. strength : 4.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.3159 98a -1.0973 1.2
91a -7.2175 102a -0.3085 14.69
92a -7.0607 102a -0.3085 3.07
92a -7.0607 103a -0.1317 4.3
93a -6.7130 111a 0.9088 1.07
94a -6.6772 103a -0.1317 3.5
94a -6.6772 104a 0.1071 3.42
94a -6.6772 107a 0.6167 1.31
95a -6.6615 103a -0.1317 3.18
95a -6.6615 104a 0.1071 7.01

61 singlet∆E (eV): 6.21Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 101a -0.4314 1.55
93a -6.7130 103a -0.1317 2.64
93a -6.7130 104a 0.1071 3.18
93a -6.7130 107a 0.6167 1.13
94a -6.6772 103a -0.1317 31.46
94a -6.6772 104a 0.1071 29.67
94a -6.6772 105a 0.2561 1.1
94a -6.6772 107a 0.6167 6.66
94a -6.6772 110a 0.8443 1.97
94a -6.6772 111a 0.9088 2.5

62 singlet∆E (eV): 6.22Osc. strength : 7.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2175 103a -0.1317 1.36
91a -7.2175 105a 0.2561 1.34
92a -7.0607 103a -0.1317 13.49
93a -6.7130 103a -0.1317 11.5
93a -6.7130 104a 0.1071 21.1
93a -6.7130 106a 0.3744 1.87
93a -6.7130 107a 0.6167 1.29
94a -6.6772 104a 0.1071 2.39
95a -6.6615 103a -0.1317 3.73
95a -6.6615 107a 0.6167 1.29

63 singlet∆E (eV): 6.23Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.0607 103a -0.1317 9.54
93a -6.7130 103a -0.1317 14.63
93a -6.7130 104a 0.1071 8.77
93a -6.7130 107a 0.6167 1.17
93a -6.7130 108a 0.7141 1.56
93a -6.7130 109a 0.7370 2.69
93a -6.7130 112a 0.9660 2.1
94a -6.6772 104a 0.1071 2.15
95a -6.6615 103a -0.1317 2.43
95a -6.6615 104a 0.1071 3.47

64 singlet∆E (eV): 6.26Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 104a 0.1071 2.37
91a -7.2175 103a -0.1317 1.83
92a -7.0607 103a -0.1317 21.21
93a -6.7130 106a 0.3744 2.08
95a -6.6615 104a 0.1071 1.08
95a -6.6615 105a 0.2561 3.61
95a -6.6615 106a 0.3744 1.66
96a -6.4354 105a 0.2561 7.17
96a -6.4354 106a 0.3744 4.33
96a -6.4354 107a 0.6167 1.39

65 singlet∆E (eV): 6.27Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 102a -0.3085 3.57
90a -7.3687 103a -0.1317 6.6
91a -7.2175 103a -0.1317 4.84
91a -7.2175 104a 0.1071 2.37
92a -7.0607 104a 0.1071 5.24
94a -6.6772 105a 0.2561 1.21
95a -6.6615 107a 0.6167 1.21
95a -6.6615 111a 0.9088 2.08
96a -6.4354 105a 0.2561 1.33
96a -6.4354 109a 0.7370 2.48

66 singlet∆E (eV): 6.28Osc. strength : 6.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.3159 98a -1.0973 4.6
90a -7.3687 101a -0.4314 2.45
90a -7.3687 102a -0.3085 12.89
90a -7.3687 103a -0.1317 5.45
91a -7.2175 103a -0.1317 4.01
91a -7.2175 104a 0.1071 1.1
91a -7.2175 105a 0.2561 3.98
92a -7.0607 103a -0.1317 4.58
92a -7.0607 104a 0.1071 2.8
92a -7.0607 105a 0.2561 6.05

67 singlet∆E (eV): 6.29Osc. strength : 4.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2175 103a -0.1317 3.07
95a -6.6615 104a 0.1071 1.9
95a -6.6615 105a 0.2561 2.54
97a -6.0737 105a 0.2561 1.06
97a -6.0737 108a 0.7141 1.09
97a -6.0737 109a 0.7370 3.96
97a -6.0737 111a 0.9088 1.47
97a -6.0737 113a 0.9996 62.07
97a -6.0737 115a 1.2382 2.14

68 singlet∆E (eV): 6.31Osc. strength : 3.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.3159 98a -1.0973 6.84
90a -7.3687 101a -0.4314 10.83
90a -7.3687 102a -0.3085 33.85
90a -7.3687 103a -0.1317 4.2
91a -7.2175 103a -0.1317 2.09
92a -7.0607 102a -0.3085 1.17
92a -7.0607 104a 0.1071 1.32
95a -6.6615 102a -0.3085 1.72
95a -6.6615 104a 0.1071 1.28
95a -6.6615 105a 0.2561 6.15

69 singlet∆E (eV): 6.33Osc. strength : 3.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 102a -0.3085 3.09
90a -7.3687 103a -0.1317 1.98
90a -7.3687 104a 0.1071 2
91a -7.2175 103a -0.1317 27.64
91a -7.2175 105a 0.2561 3.63
92a -7.0607 105a 0.2561 6.91
92a -7.0607 106a 0.3744 1.17
93a -6.7130 104a 0.1071 1.9
94a -6.6772 104a 0.1071 2.99
94a -6.6772 105a 0.2561 2.98

70 singlet∆E (eV): 6.35Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 102a -0.3085 1.17
91a -7.2175 103a -0.1317 4.7
93a -6.7130 107a 0.6167 1.73
93a -6.7130 112a 0.9660 1.11
94a -6.6772 103a -0.1317 1.12
94a -6.6772 104a 0.1071 8.72
94a -6.6772 105a 0.2561 11.32
94a -6.6772 106a 0.3744 8.26
94a -6.6772 107a 0.6167 12.5
94a -6.6772 110a 0.8443 3.53

71 singlet∆E (eV): 6.35Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 102a -0.3085 2.33
90a -7.3687 103a -0.1317 4.14
92a -7.0607 103a -0.1317 1.28
92a -7.0607 104a 0.1071 2.17
92a -7.0607 107a 0.6167 1.27
93a -6.7130 104a 0.1071 4.36
93a -6.7130 106a 0.3744 3.23
93a -6.7130 107a 0.6167 1.26
93a -6.7130 109a 0.7370 2.03
93a -6.7130 111a 0.9088 1.2

72 singlet∆E (eV): 6.36Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 103a -0.1317 1.17
92a -7.0607 103a -0.1317 1.73
93a -6.7130 103a -0.1317 1.16
93a -6.7130 104a 0.1071 4.39
93a -6.7130 105a 0.2561 16.66
93a -6.7130 106a 0.3744 7.69
93a -6.7130 107a 0.6167 1.75
93a -6.7130 109a 0.7370 3.76
93a -6.7130 111a 0.9088 4.03
93a -6.7130 112a 0.9660 5.21

73 singlet∆E (eV): 6.38Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7130 104a 0.1071 4
93a -6.7130 105a 0.2561 7.05
93a -6.7130 106a 0.3744 1.32
93a -6.7130 108a 0.7141 3.71
93a -6.7130 109a 0.7370 1.69
93a -6.7130 111a 0.9088 4.82
93a -6.7130 112a 0.9660 6.01
95a -6.6615 105a 0.2561 1.7
95a -6.6615 108a 0.7141 2.07
95a -6.6615 110a 0.8443 1.01

74 singlet∆E (eV): 6.39Osc. strength : 5.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7130 105a 0.2561 6.78
93a -6.7130 108a 0.7141 4
93a -6.7130 112a 0.9660 4.26
94a -6.6772 105a 0.2561 9.51
94a -6.6772 106a 0.3744 9.35
94a -6.6772 110a 0.8443 8.25
94a -6.6772 111a 0.9088 6.12
94a -6.6772 113a 0.9996 1.04
94a -6.6772 114a 1.0844 2.13
95a -6.6615 105a 0.2561 4.09

75 singlet∆E (eV): 6.40Osc. strength : 3.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.3159 98a -1.0973 14.95
90a -7.3687 101a -0.4314 1.58
90a -7.3687 102a -0.3085 6.47
91a -7.2175 103a -0.1317 1.13
93a -6.7130 105a 0.2561 9.03
93a -6.7130 106a 0.3744 1.62
93a -6.7130 111a 0.9088 1.29
94a -6.6772 105a 0.2561 3.75
94a -6.6772 106a 0.3744 11.09
94a -6.6772 108a 0.7141 2.4

76 singlet∆E (eV): 6.41Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 99a -0.8882 1.31
87a -8.3159 98a -1.0973 25.92
89a -8.1577 99a -0.8882 1.8
90a -7.3687 101a -0.4314 3.37
90a -7.3687 102a -0.3085 17.52
90a -7.3687 103a -0.1317 1.53
91a -7.2175 103a -0.1317 2.99
93a -6.7130 105a 0.2561 2.07
94a -6.6772 106a 0.3744 8.92
94a -6.6772 110a 0.8443 1.35

77 singlet∆E (eV): 6.44Osc. strength : 1.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.3159 98a -1.0973 1.68
91a -7.2175 103a -0.1317 1.26
91a -7.2175 105a 0.2561 1.38
92a -7.0607 105a 0.2561 1.77
93a -6.7130 105a 0.2561 1.55
93a -6.7130 106a 0.3744 14.53
94a -6.6772 106a 0.3744 3.02
95a -6.6615 105a 0.2561 1.05
95a -6.6615 106a 0.3744 34.66
96a -6.4354 105a 0.2561 1.75

78 singlet∆E (eV): 6.46Osc. strength : 8.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2175 103a -0.1317 6.64
91a -7.2175 105a 0.2561 8.08
91a -7.2175 107a 0.6167 4.75
91a -7.2175 109a 0.7370 2.74
91a -7.2175 111a 0.9088 1.22
91a -7.2175 114a 1.0844 2.3
91a -7.2175 117a 1.4634 1.05
92a -7.0607 103a -0.1317 1.69
92a -7.0607 104a 0.1071 4.38
92a -7.0607 105a 0.2561 9.34

79 singlet∆E (eV): 6.48Osc. strength : 6.93E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7130 105a 0.2561 2.22
94a -6.6772 104a 0.1071 2.92
94a -6.6772 105a 0.2561 33.9
94a -6.6772 106a 0.3744 24.9
94a -6.6772 109a 0.7370 6.39
94a -6.6772 112a 0.9660 1.4
94a -6.6772 113a 0.9996 1.04
94a -6.6772 114a 1.0844 1.23
94a -6.6772 115a 1.2382 1.36
95a -6.6615 105a 0.2561 2.11

80 singlet∆E (eV): 6.49Osc. strength : 1.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.2262 98a -1.0973 1
89a -8.1577 98a -1.0973 2.08
89a -8.1577 99a -0.8882 4.75
90a -7.3687 103a -0.1317 1.45
91a -7.2175 105a 0.2561 1.4
92a -7.0607 104a 0.1071 1.05
92a -7.0607 106a 0.3744 2.89
93a -6.7130 108a 0.7141 1.67
94a -6.6772 105a 0.2561 5.1
94a -6.6772 106a 0.3744 2.42

81 singlet∆E (eV): 6.50Osc. strength : 4.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.3159 98a -1.0973 1.83
88a -8.2262 98a -1.0973 8.26
88a -8.2262 99a -0.8882 3.99
89a -8.1577 98a -1.0973 22.31
89a -8.1577 99a -0.8882 42.16
89a -8.1577 101a -0.4314 1.88
89a -8.1577 102a -0.3085 1.51
96a -6.4354 108a 0.7141 7.78
96a -6.4354 110a 0.8443 1.04

82 singlet∆E (eV): 6.51Osc. strength : 4.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.3159 98a -1.0973 2.12
89a -8.1577 98a -1.0973 1.44
89a -8.1577 99a -0.8882 2
91a -7.2175 105a 0.2561 1.06
92a -7.0607 106a 0.3744 2.22
93a -6.7130 105a 0.2561 3.93
95a -6.6615 105a 0.2561 1.12
95a -6.6615 107a 0.6167 1
95a -6.6615 109a 0.7370 1.49
96a -6.4354 107a 0.6167 6.34

83 singlet∆E (eV): 6.53Osc. strength : 5.02E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7130 104a 0.1071 1.61
93a -6.7130 105a 0.2561 18.07
93a -6.7130 106a 0.3744 34.04
93a -6.7130 110a 0.8443 2.11
93a -6.7130 111a 0.9088 1.99
93a -6.7130 115a 1.2382 1.03
95a -6.6615 105a 0.2561 10.68
95a -6.6615 106a 0.3744 8.51
95a -6.6615 110a 0.8443 1.16
97a -6.0737 116a 1.2810 1.72

84 singlet∆E (eV): 6.57Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.3159 99a -0.8882 1.37
88a -8.2262 98a -1.0973 3.81
88a -8.2262 99a -0.8882 15.27
91a -7.2175 103a -0.1317 1.18
91a -7.2175 105a 0.2561 1.09
91a -7.2175 109a 0.7370 1.09
92a -7.0607 105a 0.2561 1.55
93a -6.7130 105a 0.2561 1.97
93a -6.7130 106a 0.3744 1.2
95a -6.6615 112a 0.9660 1.72

85 singlet∆E (eV): 6.57Osc. strength : 9.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.3159 98a -1.0973 1.9
88a -8.2262 98a -1.0973 11.29
88a -8.2262 99a -0.8882 49.64
88a -8.2262 101a -0.4314 1.87
89a -8.1577 98a -1.0973 3.15
89a -8.1577 99a -0.8882 2.5
96a -6.4354 109a 0.7370 8.61
96a -6.4354 110a 0.8443 1.56
96a -6.4354 112a 0.9660 2.22
97a -6.0737 116a 1.2810 1.36

86 singlet∆E (eV): 6.59Osc. strength : 2.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2175 103a -0.1317 4.81
93a -6.7130 106a 0.3744 2.57
93a -6.7130 108a 0.7141 1.79
94a -6.6772 106a 0.3744 2.5
95a -6.6615 108a 0.7141 5.1
95a -6.6615 110a 0.8443 1.16
96a -6.4354 106a 0.3744 1.02
96a -6.4354 109a 0.7370 9.06
96a -6.4354 110a 0.8443 6.06
96a -6.4354 111a 0.9088 2.68

87 singlet∆E (eV): 6.59Osc. strength : 2.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 103a -0.1317 11.59
91a -7.2175 104a 0.1071 1.59
92a -7.0607 105a 0.2561 1.04
92a -7.0607 106a 0.3744 1.59
93a -6.7130 107a 0.6167 1.3
93a -6.7130 108a 0.7141 2.19
93a -6.7130 109a 0.7370 1.14
95a -6.6615 107a 0.6167 5.31
95a -6.6615 108a 0.7141 5.54
95a -6.6615 109a 0.7370 3.11

88 singlet∆E (eV): 6.63Osc. strength : 2.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 103a -0.1317 10.64
91a -7.2175 103a -0.1317 1.85
91a -7.2175 104a 0.1071 8.49
92a -7.0607 104a 0.1071 40.86
92a -7.0607 108a 0.7141 1.13
93a -6.7130 108a 0.7141 1.44
95a -6.6615 107a 0.6167 1.92
95a -6.6615 108a 0.7141 2.19
96a -6.4354 109a 0.7370 1.36
96a -6.4354 113a 0.9996 3.74

89 singlet∆E (eV): 6.65Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 103a -0.1317 4.17
91a -7.2175 103a -0.1317 1.02
91a -7.2175 105a 0.2561 1.24
92a -7.0607 104a 0.1071 7.54
92a -7.0607 106a 0.3744 1.53
93a -6.7130 106a 0.3744 1.37
93a -6.7130 107a 0.6167 2.68
95a -6.6615 107a 0.6167 8.13
95a -6.6615 114a 1.0844 1.2
96a -6.4354 107a 0.6167 2.93

90 singlet∆E (eV): 6.69Osc. strength : 3.46E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 98a -1.0973 7.68
87a -8.3159 99a -0.8882 11.21
87a -8.3159 100a -0.6642 4.54
89a -8.1577 101a -0.4314 1.18
90a -7.3687 100a -0.6642 2.46
91a -7.2175 105a 0.2561 2.07
92a -7.0607 105a 0.2561 1.98
93a -6.7130 106a 0.3744 1.31
93a -6.7130 107a 0.6167 1.04
93a -6.7130 108a 0.7141 1.93

91 singlet∆E (eV): 6.69Osc. strength : 2.64E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 98a -1.0973 6.4
87a -8.3159 99a -0.8882 8.92
87a -8.3159 100a -0.6642 2.82
89a -8.1577 101a -0.4314 1.39
90a -7.3687 100a -0.6642 2.06
90a -7.3687 103a -0.1317 1.01
91a -7.2175 106a 0.3744 1.34
92a -7.0607 104a 0.1071 3.75
93a -6.7130 108a 0.7141 1.67
95a -6.6615 107a 0.6167 5.45

92 singlet∆E (eV): 6.71Osc. strength : 1.15E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 98a -1.0973 2.31
90a -7.3687 103a -0.1317 3.24
91a -7.2175 104a 0.1071 9.41
93a -6.7130 105a 0.2561 1.22
93a -6.7130 108a 0.7141 4.44
95a -6.6615 107a 0.6167 4.98
95a -6.6615 109a 0.7370 10.14
95a -6.6615 110a 0.8443 5.17
95a -6.6615 114a 1.0844 1.24
96a -6.4354 108a 0.7141 2.54

93 singlet∆E (eV): 6.72Osc. strength : 4.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 98a -1.0973 1.9
89a -8.1577 101a -0.4314 1.23
90a -7.3687 103a -0.1317 7.79
91a -7.2175 104a 0.1071 16.52
93a -6.7130 104a 0.1071 1.4
93a -6.7130 108a 0.7141 4.97
93a -6.7130 109a 0.7370 7.14
94a -6.6772 105a 0.2561 3.45
94a -6.6772 106a 0.3744 2.27
94a -6.6772 107a 0.6167 14.81

94 singlet∆E (eV): 6.73Osc. strength : 5.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 98a -1.0973 5.11
87a -8.3159 100a -0.6642 1.24
89a -8.1577 101a -0.4314 2.7
90a -7.3687 103a -0.1317 7.62
90a -7.3687 104a 0.1071 1.1
91a -7.2175 104a 0.1071 14.8
94a -6.6772 105a 0.2561 2.87
94a -6.6772 106a 0.3744 1.47
94a -6.6772 107a 0.6167 12.56
94a -6.6772 110a 0.8443 1.7

95 singlet∆E (eV): 6.74Osc. strength : 1.06E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.3159 99a -0.8882 4.66
87a -8.3159 100a -0.6642 1.98
92a -7.0607 105a 0.2561 1.95
92a -7.0607 107a 0.6167 1.21
93a -6.7130 105a 0.2561 2.14
93a -6.7130 106a 0.3744 1.09
93a -6.7130 107a 0.6167 5.33
93a -6.7130 108a 0.7141 5.33
93a -6.7130 109a 0.7370 2.3
93a -6.7130 110a 0.8443 2.39

96 singlet∆E (eV): 6.75Osc. strength : 5.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 98a -1.0973 17.82
86a -8.5083 99a -0.8882 1.15
87a -8.3159 98a -1.0973 1.43
87a -8.3159 99a -0.8882 13.07
87a -8.3159 100a -0.6642 7.23
88a -8.2262 100a -0.6642 1.26
89a -8.1577 101a -0.4314 3.09
91a -7.2175 104a 0.1071 1.77
92a -7.0607 105a 0.2561 3.93
92a -7.0607 106a 0.3744 6.69

97 singlet∆E (eV): 6.76Osc. strength : 1.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 98a -1.0973 5.35
87a -8.3159 99a -0.8882 7.86
87a -8.3159 100a -0.6642 5.14
90a -7.3687 104a 0.1071 3.78
91a -7.2175 104a 0.1071 6.15
91a -7.2175 105a 0.2561 2
92a -7.0607 103a -0.1317 1.08
92a -7.0607 105a 0.2561 1.58
92a -7.0607 106a 0.3744 17.63
92a -7.0607 107a 0.6167 2.41

98 singlet∆E (eV): 6.77Osc. strength : 2.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 98a -1.0973 3.84
87a -8.3159 99a -0.8882 1.36
90a -7.3687 104a 0.1071 3.06
91a -7.2175 104a 0.1071 4.85
92a -7.0607 105a 0.2561 1.57
92a -7.0607 107a 0.6167 1.65
92a -7.0607 111a 0.9088 1.25
93a -6.7130 109a 0.7370 3.53
94a -6.6772 107a 0.6167 1.63
95a -6.6615 107a 0.6167 9.57

99 singlet∆E (eV): 6.77Osc. strength : 2.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 104a 0.1071 8.36
91a -7.2175 103a -0.1317 4.42
91a -7.2175 109a 0.7370 1.44
92a -7.0607 105a 0.2561 1.28
92a -7.0607 106a 0.3744 24.71
92a -7.0607 107a 0.6167 3.51
92a -7.0607 109a 0.7370 2.38
93a -6.7130 107a 0.6167 1.11
95a -6.6615 107a 0.6167 7.67
95a -6.6615 108a 0.7141 3

100 singlet∆E (eV): 6.78Osc. strength : 4.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 98a -1.0973 1.19
87a -8.3159 99a -0.8882 2.78
87a -8.3159 100a -0.6642 1.08
91a -7.2175 103a -0.1317 4.72
91a -7.2175 104a 0.1071 8.24
91a -7.2175 106a 0.3744 1.6
91a -7.2175 114a 1.0844 1.27
92a -7.0607 104a 0.1071 1.24
92a -7.0607 105a 0.2561 16.95
92a -7.0607 107a 0.6167 1.56

101 singlet∆E (eV): 6.79Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.3159 99a -0.8882 1.59
90a -7.3687 103a -0.1317 1.45
90a -7.3687 104a 0.1071 21.82
90a -7.3687 106a 0.3744 2.3
91a -7.2175 105a 0.2561 1.99
91a -7.2175 106a 0.3744 6.68
91a -7.2175 107a 0.6167 1.41
91a -7.2175 108a 0.7141 1.21
91a -7.2175 109a 0.7370 1.67
91a -7.2175 112a 0.9660 1.77

102 singlet∆E (eV): 6.81Osc. strength : 2.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 98a -1.0973 5.64
87a -8.3159 99a -0.8882 3.08
88a -8.2262 100a -0.6642 4.8
88a -8.2262 101a -0.4314 2.05
89a -8.1577 100a -0.6642 17.84
89a -8.1577 101a -0.4314 17.1
89a -8.1577 102a -0.3085 3.68
90a -7.3687 104a 0.1071 1.91
91a -7.2175 106a 0.3744 1.3
93a -6.7130 107a 0.6167 8.68

103 singlet∆E (eV): 6.81Osc. strength : 4.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.2262 100a -0.6642 1.09
89a -8.1577 100a -0.6642 5.09
89a -8.1577 101a -0.4314 4.1
89a -8.1577 102a -0.3085 1.4
91a -7.2175 105a 0.2561 1.19
92a -7.0607 105a 0.2561 2.14
93a -6.7130 104a 0.1071 1.32
93a -6.7130 105a 0.2561 1.64
93a -6.7130 106a 0.3744 3.69
93a -6.7130 107a 0.6167 34.19

104 singlet∆E (eV): 6.81Osc. strength : 4.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 98a -1.0973 5.68
87a -8.3159 100a -0.6642 2.14
88a -8.2262 100a -0.6642 1.91
88a -8.2262 101a -0.4314 1.15
89a -8.1577 100a -0.6642 5.82
89a -8.1577 101a -0.4314 5.22
89a -8.1577 102a -0.3085 2.14
90a -7.3687 104a 0.1071 6.6
92a -7.0607 105a 0.2561 1.76
92a -7.0607 107a 0.6167 2.59

105 singlet∆E (eV): 6.82Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 106a 0.3744 1.42
91a -7.2175 105a 0.2561 1.2
92a -7.0607 105a 0.2561 1.9
93a -6.7130 107a 0.6167 1.29
93a -6.7130 112a 0.9660 1.14
94a -6.6772 104a 0.1071 2.9
94a -6.6772 105a 0.2561 2.62
94a -6.6772 106a 0.3744 1.16
94a -6.6772 107a 0.6167 2.58
94a -6.6772 108a 0.7141 29.98

106 singlet∆E (eV): 6.83Osc. strength : 2.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 98a -1.0973 2.02
87a -8.3159 99a -0.8882 1.09
87a -8.3159 100a -0.6642 3.87
90a -7.3687 104a 0.1071 3.04
90a -7.3687 105a 0.2561 2.3
90a -7.3687 106a 0.3744 5.32
91a -7.2175 105a 0.2561 3
92a -7.0607 105a 0.2561 2.48
92a -7.0607 106a 0.3744 2.87
92a -7.0607 107a 0.6167 2.08

107 singlet∆E (eV): 6.84Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.2262 101a -0.4314 2.91
91a -7.2175 104a 0.1071 1.66
91a -7.2175 105a 0.2561 2.27
93a -6.7130 108a 0.7141 5.09
93a -6.7130 109a 0.7370 1.47
94a -6.6772 109a 0.7370 2.69
94a -6.6772 112a 0.9660 1.01
95a -6.6615 108a 0.7141 14.03
95a -6.6615 109a 0.7370 2.66
95a -6.6615 110a 0.8443 5.15

108 singlet∆E (eV): 6.86Osc. strength : 5.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 98a -1.0973 4
87a -8.3159 99a -0.8882 7.64
87a -8.3159 100a -0.6642 16.72
88a -8.2262 100a -0.6642 2.7
88a -8.2262 101a -0.4314 28.92
89a -8.1577 100a -0.6642 6.29
89a -8.1577 101a -0.4314 1.3
89a -8.1577 102a -0.3085 4
90a -7.3687 104a 0.1071 2.05
91a -7.2175 105a 0.2561 1.02

109 singlet∆E (eV): 6.87Osc. strength : 2.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.3159 99a -0.8882 1.21
90a -7.3687 104a 0.1071 11.57
91a -7.2175 104a 0.1071 1.05
91a -7.2175 106a 0.3744 1.66
93a -6.7130 109a 0.7370 3.81
95a -6.6615 109a 0.7370 13.34
95a -6.6615 110a 0.8443 2.5
95a -6.6615 111a 0.9088 1.6
97a -6.0737 115a 1.2382 1.61
97a -6.0737 116a 1.2810 1.9

110 singlet∆E (eV): 6.87Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 99a -0.8882 2.67
88a -8.2262 101a -0.4314 1.69
90a -7.3687 104a 0.1071 1.11
90a -7.3687 105a 0.2561 4.78
90a -7.3687 106a 0.3744 6.37
91a -7.2175 105a 0.2561 8.12
91a -7.2175 106a 0.3744 4.92
92a -7.0607 107a 0.6167 3.24
92a -7.0607 109a 0.7370 1.07
93a -6.7130 110a 0.8443 8.28

111 singlet∆E (eV): 6.88Osc. strength : 5.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 99a -0.8882 7.61
86a -8.5083 100a -0.6642 1.1
88a -8.2262 100a -0.6642 1.67
88a -8.2262 101a -0.4314 4.89
89a -8.1577 101a -0.4314 1.07
90a -7.3687 105a 0.2561 3.26
91a -7.2175 105a 0.2561 1.07
93a -6.7130 106a 0.3744 3.36
93a -6.7130 108a 0.7141 4.07
93a -6.7130 110a 0.8443 8.47

112 singlet∆E (eV): 6.89Osc. strength : 4.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 99a -0.8882 2.88
88a -8.2262 101a -0.4314 1.1
91a -7.2175 105a 0.2561 1.66
92a -7.0607 106a 0.3744 1.22
93a -6.7130 108a 0.7141 9.55
93a -6.7130 109a 0.7370 1.04
93a -6.7130 110a 0.8443 8.25
93a -6.7130 114a 1.0844 7.24
94a -6.6772 106a 0.3744 6.8
94a -6.6772 108a 0.7141 4

113 singlet∆E (eV): 6.90Osc. strength : 5.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 99a -0.8882 22.59
87a -8.3159 98a -1.0973 2.82
87a -8.3159 100a -0.6642 5.11
88a -8.2262 100a -0.6642 4.36
88a -8.2262 101a -0.4314 7.31
89a -8.1577 102a -0.3085 1.77
90a -7.3687 106a 0.3744 2.9
91a -7.2175 105a 0.2561 8.2
91a -7.2175 106a 0.3744 1.39
92a -7.0607 110a 0.8443 1.38

114 singlet∆E (eV): 6.91Osc. strength : 2.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 99a -0.8882 27.91
87a -8.3159 98a -1.0973 2.49
88a -8.2262 102a -0.3085 1.19
90a -7.3687 105a 0.2561 2.57
90a -7.3687 106a 0.3744 2.08
91a -7.2175 105a 0.2561 5.21
91a -7.2175 106a 0.3744 5.37
91a -7.2175 107a 0.6167 1.39
92a -7.0607 106a 0.3744 1.25
92a -7.0607 110a 0.8443 1.19

115 singlet∆E (eV): 6.91Osc. strength : 9.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 99a -0.8882 7.25
87a -8.3159 99a -0.8882 5
87a -8.3159 100a -0.6642 22.33
88a -8.2262 100a -0.6642 7.11
88a -8.2262 101a -0.4314 12.94
88a -8.2262 102a -0.3085 6.63
89a -8.1577 101a -0.4314 1.07
89a -8.1577 102a -0.3085 3.07
90a -7.3687 104a 0.1071 1.98
91a -7.2175 105a 0.2561 6.52

116 singlet∆E (eV): 6.93Osc. strength : 2.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 99a -0.8882 1.52
90a -7.3687 104a 0.1071 2.83
90a -7.3687 109a 0.7370 1.01
91a -7.2175 105a 0.2561 1.96
91a -7.2175 106a 0.3744 4.69
92a -7.0607 106a 0.3744 4.13
93a -6.7130 107a 0.6167 5.06
93a -6.7130 109a 0.7370 1.15
93a -6.7130 111a 0.9088 1.19
93a -6.7130 114a 1.0844 1.01

117 singlet∆E (eV): 6.94Osc. strength : 5.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2175 106a 0.3744 10.25
92a -7.0607 106a 0.3744 1.01
93a -6.7130 110a 0.8443 5.06
93a -6.7130 111a 0.9088 2.19
93a -6.7130 112a 0.9660 1.18
94a -6.6772 110a 0.8443 1.35
95a -6.6615 110a 0.8443 12.89
95a -6.6615 111a 0.9088 4.65
95a -6.6615 112a 0.9660 1.66
95a -6.6615 113a 0.9996 1.23

118 singlet∆E (eV): 6.96Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.3159 100a -0.6642 2.66
90a -7.3687 105a 0.2561 10.1
91a -7.2175 105a 0.2561 8.74
91a -7.2175 106a 0.3744 7.48
91a -7.2175 107a 0.6167 1.21
92a -7.0607 105a 0.2561 6
92a -7.0607 106a 0.3744 4.6
93a -6.7130 113a 0.9996 1.16
93a -6.7130 114a 1.0844 1.15
95a -6.6615 109a 0.7370 3.69

119 singlet∆E (eV): 6.96Osc. strength : 3.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 104a 0.1071 1.23
91a -7.2175 106a 0.3744 13.55
92a -7.0607 105a 0.2561 1.36
93a -6.7130 110a 0.8443 2.51
94a -6.6772 107a 0.6167 2.12
94a -6.6772 110a 0.8443 1.14
94a -6.6772 113a 0.9996 9.85
94a -6.6772 114a 1.0844 1.48
94a -6.6772 119a 1.6414 1.45
95a -6.6615 110a 0.8443 4.51

120 singlet∆E (eV): 6.97Osc. strength : 6.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 100a -0.6642 8.32
87a -8.3159 100a -0.6642 5.07
87a -8.3159 101a -0.4314 1.13
88a -8.2262 100a -0.6642 2.93
88a -8.2262 101a -0.4314 1.71
88a -8.2262 102a -0.3085 24.92
88a -8.2262 103a -0.1317 1.39
89a -8.1577 102a -0.3085 7.65
90a -7.3687 105a 0.2561 1.23
91a -7.2175 106a 0.3744 2.81

121 singlet∆E (eV): 6.98Osc. strength : 6.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 100a -0.6642 3.67
87a -8.3159 100a -0.6642 2.73
88a -8.2262 100a -0.6642 1.05
88a -8.2262 101a -0.4314 1.76
88a -8.2262 102a -0.3085 17.61
93a -6.7130 113a 0.9996 1.66
94a -6.6772 108a 0.7141 2.45
94a -6.6772 109a 0.7370 3.29
94a -6.6772 113a 0.9996 34.24
94a -6.6772 114a 1.0844 4.6

122 singlet∆E (eV): 6.99Osc. strength : 3.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.2262 102a -0.3085 1.23
89a -8.1577 102a -0.3085 1.76
90a -7.3687 105a 0.2561 1.56
93a -6.7130 107a 0.6167 4.7
93a -6.7130 108a 0.7141 5.94
93a -6.7130 109a 0.7370 36.23
93a -6.7130 111a 0.9088 1.56
93a -6.7130 112a 0.9660 2.31
93a -6.7130 113a 0.9996 1.99
93a -6.7130 115a 1.2382 2.08

123 singlet∆E (eV): 7.00Osc. strength : 1.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.1577 102a -0.3085 1.23
93a -6.7130 111a 0.9088 3.78
93a -6.7130 112a 0.9660 1.36
93a -6.7130 113a 0.9996 2.98
94a -6.6772 108a 0.7141 1.32
94a -6.6772 110a 0.8443 1.04
94a -6.6772 111a 0.9088 1.67
95a -6.6615 109a 0.7370 3.24
95a -6.6615 111a 0.9088 5.01
95a -6.6615 112a 0.9660 6.09

124 singlet∆E (eV): 7.01Osc. strength : 7.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 99a -0.8882 1.47
86a -8.5083 100a -0.6642 6.78
87a -8.3159 101a -0.4314 2.02
89a -8.1577 101a -0.4314 4.9
89a -8.1577 102a -0.3085 12.93
90a -7.3687 105a 0.2561 3.62
90a -7.3687 106a 0.3744 1.08
91a -7.2175 106a 0.3744 2.57
93a -6.7130 109a 0.7370 4.19
93a -6.7130 110a 0.8443 2.1

125 singlet∆E (eV): 7.03Osc. strength : 3.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 100a -0.6642 5.7
87a -8.3159 101a -0.4314 1.1
89a -8.1577 101a -0.4314 2.77
89a -8.1577 102a -0.3085 5.57
90a -7.3687 105a 0.2561 2.6
90a -7.3687 106a 0.3744 2.45
92a -7.0607 109a 0.7370 1.29
93a -6.7130 111a 0.9088 3.43
93a -6.7130 112a 0.9660 2.28
93a -6.7130 113a 0.9996 24.84

126 singlet∆E (eV): 7.04Osc. strength : 2.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 100a -0.6642 2.19
90a -7.3687 106a 0.3744 1.46
90a -7.3687 111a 0.9088 1.06
92a -7.0607 112a 0.9660 1.05
93a -6.7130 110a 0.8443 1.37
93a -6.7130 111a 0.9088 3.81
93a -6.7130 112a 0.9660 7.87
93a -6.7130 115a 1.2382 1.11
94a -6.6772 108a 0.7141 3.13
94a -6.6772 110a 0.8443 3.76

127 singlet∆E (eV): 7.05Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 100a -0.6642 9.47
89a -8.1577 101a -0.4314 1.69
89a -8.1577 102a -0.3085 3.53
90a -7.3687 106a 0.3744 2.41
93a -6.7130 108a 0.7141 1.94
93a -6.7130 110a 0.8443 2.98
93a -6.7130 111a 0.9088 2.42
93a -6.7130 113a 0.9996 1.83
94a -6.6772 107a 0.6167 1.31
94a -6.6772 108a 0.7141 15.37

128 singlet∆E (eV): 7.07Osc. strength : 2.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 99a -0.8882 2.47
86a -8.5083 100a -0.6642 2.11
88a -8.2262 101a -0.4314 3.14
88a -8.2262 102a -0.3085 13.33
89a -8.1577 101a -0.4314 5.6
89a -8.1577 102a -0.3085 16.38
89a -8.1577 103a -0.1317 4.64
90a -7.3687 105a 0.2561 11.39
90a -7.3687 106a 0.3744 5.72
92a -7.0607 109a 0.7370 1.9

129 singlet∆E (eV): 7.08Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 100a -0.6642 15.04
88a -8.2262 102a -0.3085 6.15
89a -8.1577 101a -0.4314 1.13
89a -8.1577 102a -0.3085 3.74
89a -8.1577 103a -0.1317 1.37
90a -7.3687 105a 0.2561 3
92a -7.0607 110a 0.8443 1.18
93a -6.7130 114a 1.0844 1.19
94a -6.6772 110a 0.8443 2.71
95a -6.6615 111a 0.9088 1.63

130 singlet∆E (eV): 7.09Osc. strength : 8.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 100a -0.6642 7.84
90a -7.3687 105a 0.2561 4.53
90a -7.3687 106a 0.3744 8.4
90a -7.3687 110a 0.8443 1.49
92a -7.0607 107a 0.6167 3.64
92a -7.0607 108a 0.7141 3.31
92a -7.0607 111a 0.9088 1.98
93a -6.7130 112a 0.9660 1.4
93a -6.7130 113a 0.9996 4.5
93a -6.7130 114a 1.0844 2.47

131 singlet∆E (eV): 7.10Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 99a -0.8882 1.1
86a -8.5083 100a -0.6642 21.01
87a -8.3159 101a -0.4314 5.31
88a -8.2262 102a -0.3085 1.52
90a -7.3687 105a 0.2561 4.69
90a -7.3687 106a 0.3744 2.89
91a -7.2175 106a 0.3744 1.37
92a -7.0607 108a 0.7141 2.03
92a -7.0607 109a 0.7370 1.01
93a -6.7130 113a 0.9996 1.67

132 singlet∆E (eV): 7.11Osc. strength : 6.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.3159 101a -0.4314 14.57
90a -7.3687 105a 0.2561 3.65
90a -7.3687 106a 0.3744 6.31
91a -7.2175 108a 0.7141 1.75
91a -7.2175 109a 0.7370 1.62
92a -7.0607 107a 0.6167 9.76
92a -7.0607 108a 0.7141 12.92
92a -7.0607 111a 0.9088 1.27
93a -6.7130 113a 0.9996 1.15
95a -6.6615 112a 0.9660 1.65

133 singlet∆E (eV): 7.12Osc. strength : 1.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.3159 101a -0.4314 5.14
90a -7.3687 104a 0.1071 2.39
90a -7.3687 105a 0.2561 9.38
90a -7.3687 106a 0.3744 1.56
90a -7.3687 108a 0.7141 2.6
91a -7.2175 105a 0.2561 1.2
91a -7.2175 107a 0.6167 2.47
91a -7.2175 109a 0.7370 3.02
91a -7.2175 111a 0.9088 1.26
92a -7.0607 107a 0.6167 4.46

134 singlet∆E (eV): 7.12Osc. strength : 2.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 100a -0.6642 1.41
87a -8.3159 101a -0.4314 54.02
89a -8.1577 103a -0.1317 3.45
90a -7.3687 106a 0.3744 3.71
92a -7.0607 110a 0.8443 1.1
95a -6.6615 112a 0.9660 2.02
95a -6.6615 114a 1.0844 1.47
96a -6.4354 112a 0.9660 1.03
96a -6.4354 116a 1.2810 8.02
96a -6.4354 117a 1.4634 2.21

135 singlet∆E (eV): 7.15Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 104a 0.1071 1.37
90a -7.3687 105a 0.2561 6.87
90a -7.3687 106a 0.3744 2.56
91a -7.2175 104a 0.1071 1.57
91a -7.2175 107a 0.6167 1.52
91a -7.2175 108a 0.7141 9.43
91a -7.2175 110a 0.8443 3.03
91a -7.2175 112a 0.9660 1.08
92a -7.0607 107a 0.6167 18.96
92a -7.0607 108a 0.7141 9.18

136 singlet∆E (eV): 7.16Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 105a 0.2561 1.73
92a -7.0607 107a 0.6167 1.96
93a -6.7130 109a 0.7370 1.5
93a -6.7130 114a 1.0844 1.9
94a -6.6772 108a 0.7141 3.39
94a -6.6772 109a 0.7370 10.05
94a -6.6772 110a 0.8443 1.56
94a -6.6772 112a 0.9660 19.85
94a -6.6772 113a 0.9996 2.91
94a -6.6772 114a 1.0844 15.17

137 singlet∆E (eV): 7.17Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 109a 0.7370 1.04
91a -7.2175 106a 0.3744 1.49
91a -7.2175 108a 0.7141 8.6
91a -7.2175 110a 0.8443 2.09
91a -7.2175 111a 0.9088 1.13
92a -7.0607 108a 0.7141 3.11
92a -7.0607 109a 0.7370 1.22
92a -7.0607 110a 0.8443 1.03
92a -7.0607 114a 1.0844 1.15
93a -6.7130 113a 0.9996 1.69

138 singlet∆E (eV): 7.18Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 104a 0.1071 1.2
90a -7.3687 106a 0.3744 1.56
91a -7.2175 106a 0.3744 1.78
91a -7.2175 107a 0.6167 1.53
91a -7.2175 108a 0.7141 5.2
91a -7.2175 110a 0.8443 1.13
92a -7.0607 107a 0.6167 4.46
92a -7.0607 108a 0.7141 1.88
92a -7.0607 109a 0.7370 1.56
92a -7.0607 110a 0.8443 4.41

139 singlet∆E (eV): 7.20Osc. strength : 5.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.3159 102a -0.3085 4.67
89a -8.1577 103a -0.1317 8.06
90a -7.3687 106a 0.3744 6.3
92a -7.0607 107a 0.6167 2.24
92a -7.0607 109a 0.7370 7.3
92a -7.0607 110a 0.8443 1.88
95a -6.6615 110a 0.8443 1.08
95a -6.6615 114a 1.0844 2.09
95a -6.6615 115a 1.2382 3.72
96a -6.4354 116a 1.2810 17.32

140 singlet∆E (eV): 7.22Osc. strength : 8.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.3159 101a -0.4314 1.02
87a -8.3159 102a -0.3085 1.17
88a -8.2262 102a -0.3085 1.61
89a -8.1577 101a -0.4314 1.3
89a -8.1577 102a -0.3085 1.29
89a -8.1577 103a -0.1317 15.44
90a -7.3687 106a 0.3744 1.69
90a -7.3687 108a 0.7141 1.4
92a -7.0607 107a 0.6167 1.42
92a -7.0607 109a 0.7370 6.68

141 singlet∆E (eV): 7.22Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 101a -0.4314 6.27
87a -8.3159 101a -0.4314 3.01
87a -8.3159 102a -0.3085 25.67
89a -8.1577 103a -0.1317 8.97
93a -6.7130 110a 0.8443 1.73
93a -6.7130 111a 0.9088 7.98
93a -6.7130 112a 0.9660 4.76
93a -6.7130 114a 1.0844 2.15
95a -6.6615 110a 0.8443 1.02
95a -6.6615 111a 0.9088 3.21

142 singlet∆E (eV): 7.23Osc. strength : 9.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 101a -0.4314 2.2
87a -8.3159 102a -0.3085 2.87
90a -7.3687 105a 0.2561 1.11
91a -7.2175 106a 0.3744 1.04
91a -7.2175 107a 0.6167 1.19
91a -7.2175 109a 0.7370 1.52
91a -7.2175 110a 0.8443 1.05
92a -7.0607 107a 0.6167 1.71
92a -7.0607 108a 0.7141 2.4
92a -7.0607 111a 0.9088 1.19

143 singlet∆E (eV): 7.24Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 101a -0.4314 2.18
87a -8.3159 102a -0.3085 1.59
89a -8.1577 103a -0.1317 5.76
90a -7.3687 105a 0.2561 2.4
91a -7.2175 106a 0.3744 2.64
91a -7.2175 112a 0.9660 1.5
92a -7.0607 106a 0.3744 1.05
92a -7.0607 108a 0.7141 1.93
92a -7.0607 109a 0.7370 13.46
92a -7.0607 110a 0.8443 4.62

144 singlet∆E (eV): 7.24Osc. strength : 4.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.3159 102a -0.3085 7.7
89a -8.1577 103a -0.1317 6.74
90a -7.3687 106a 0.3744 5.51
91a -7.2175 107a 0.6167 1.47
91a -7.2175 108a 0.7141 3.5
91a -7.2175 110a 0.8443 1.29
91a -7.2175 114a 1.0844 1.18
92a -7.0607 108a 0.7141 5.07
92a -7.0607 110a 0.8443 20.55
92a -7.0607 113a 0.9996 1.25

145 singlet∆E (eV): 7.25Osc. strength : 2.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 101a -0.4314 3.5
86a -8.5083 102a -0.3085 1.17
87a -8.3159 102a -0.3085 31.1
88a -8.2262 103a -0.1317 4.3
89a -8.1577 103a -0.1317 7.21
91a -7.2175 107a 0.6167 1.62
91a -7.2175 114a 1.0844 1.11
92a -7.0607 109a 0.7370 4.31
92a -7.0607 110a 0.8443 2.9
92a -7.0607 111a 0.9088 2.21

146 singlet∆E (eV): 7.26Osc. strength : 5.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.3159 102a -0.3085 1.01
89a -8.1577 103a -0.1317 1.67
91a -7.2175 109a 0.7370 1.62
92a -7.0607 111a 0.9088 1.21
92a -7.0607 112a 0.9660 2.12
93a -6.7130 111a 0.9088 2.96
93a -6.7130 114a 1.0844 3.55
94a -6.6772 107a 0.6167 1.95
94a -6.6772 108a 0.7141 2.22
94a -6.6772 109a 0.7370 1.91

147 singlet∆E (eV): 7.27Osc. strength : 4.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.2262 103a -0.1317 20.51
91a -7.2175 108a 0.7141 1.51
92a -7.0607 109a 0.7370 1.82
92a -7.0607 110a 0.8443 1.32
92a -7.0607 111a 0.9088 3.93
93a -6.7130 115a 1.2382 1.93
93a -6.7130 116a 1.2810 2.24
95a -6.6615 113a 0.9996 2.06
95a -6.6615 116a 1.2810 1.04
96a -6.4354 118a 1.5590 3.26

148 singlet∆E (eV): 7.28Osc. strength : 8.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 110a 0.8443 1.78
90a -7.3687 111a 0.9088 2.29
91a -7.2175 107a 0.6167 1.69
91a -7.2175 110a 0.8443 2.04
92a -7.0607 108a 0.7141 2.13
92a -7.0607 110a 0.8443 2.86
92a -7.0607 111a 0.9088 2.96
92a -7.0607 112a 0.9660 2.39
92a -7.0607 113a 0.9996 4.78
92a -7.0607 114a 1.0844 3.02

149 singlet∆E (eV): 7.28Osc. strength : 2.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 101a -0.4314 2.48
90a -7.3687 111a 0.9088 1.39
91a -7.2175 107a 0.6167 3.29
91a -7.2175 110a 0.8443 3.92
91a -7.2175 114a 1.0844 1.56
92a -7.0607 111a 0.9088 1.06
92a -7.0607 113a 0.9996 4.79
92a -7.0607 114a 1.0844 4.35
93a -6.7130 110a 0.8443 16.7
93a -6.7130 111a 0.9088 10.05

150 singlet∆E (eV): 7.29Osc. strength : 8.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 101a -0.4314 38.05
86a -8.5083 102a -0.3085 1.95
87a -8.3159 103a -0.1317 2.64
89a -8.1577 102a -0.3085 1.54
89a -8.1577 103a -0.1317 7.8
90a -7.3687 107a 0.6167 3.73
91a -7.2175 109a 0.7370 4.21
92a -7.0607 110a 0.8443 4.71
92a -7.0607 111a 0.9088 1.26
92a -7.0607 114a 1.0844 2.99

151 singlet∆E (eV): 7.30Osc. strength : 2.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 101a -0.4314 8.99
87a -8.3159 102a -0.3085 1.92
87a -8.3159 103a -0.1317 2.95
88a -8.2262 103a -0.1317 11.44
89a -8.1577 102a -0.3085 1.31
89a -8.1577 103a -0.1317 2.87
90a -7.3687 107a 0.6167 10.64
91a -7.2175 107a 0.6167 6.02
91a -7.2175 108a 0.7141 1.74
91a -7.2175 109a 0.7370 4.24

152 singlet∆E (eV): 7.30Osc. strength : 6.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 101a -0.4314 8.28
87a -8.3159 101a -0.4314 1.07
87a -8.3159 102a -0.3085 4.54
87a -8.3159 103a -0.1317 1.94
88a -8.2262 103a -0.1317 31.87
90a -7.3687 112a 0.9660 1.13
91a -7.2175 107a 0.6167 5
91a -7.2175 108a 0.7141 3.71
91a -7.2175 109a 0.7370 6.27
92a -7.0607 111a 0.9088 2.99

153 singlet∆E (eV): 7.31Osc. strength : 9.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 101a -0.4314 4.05
91a -7.2175 108a 0.7141 4.76
91a -7.2175 110a 0.8443 5.11
91a -7.2175 113a 0.9996 5.89
91a -7.2175 114a 1.0844 1.25
92a -7.0607 109a 0.7370 2.56
92a -7.0607 110a 0.8443 2.56
92a -7.0607 114a 1.0844 5.28
93a -6.7130 110a 0.8443 2.74
93a -6.7130 113a 0.9996 1.31

154 singlet∆E (eV): 7.32Osc. strength : 9.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 104a 0.1071 2
87a -8.3159 103a -0.1317 15.15
88a -8.2262 103a -0.1317 1.01
90a -7.3687 107a 0.6167 9.53
90a -7.3687 108a 0.7141 2.12
91a -7.2175 107a 0.6167 7.02
91a -7.2175 109a 0.7370 3.5
91a -7.2175 110a 0.8443 1.13
91a -7.2175 113a 0.9996 2.8
91a -7.2175 114a 1.0844 1.79

155 singlet∆E (eV): 7.33Osc. strength : 3.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 104a 0.1071 3.55
87a -8.3159 102a -0.3085 1.9
87a -8.3159 103a -0.1317 25.28
90a -7.3687 108a 0.7141 1.73
90a -7.3687 112a 0.9660 1.61
91a -7.2175 106a 0.3744 2.63
91a -7.2175 107a 0.6167 7.08
91a -7.2175 108a 0.7141 1.95
91a -7.2175 112a 0.9660 1.55
92a -7.0607 109a 0.7370 1.6

156 singlet∆E (eV): 7.34Osc. strength : 4.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 101a -0.4314 3.93
87a -8.3159 103a -0.1317 4.32
90a -7.3687 107a 0.6167 5.45
90a -7.3687 108a 0.7141 2.23
91a -7.2175 107a 0.6167 6.63
91a -7.2175 108a 0.7141 2.69
91a -7.2175 110a 0.8443 1.97
91a -7.2175 112a 0.9660 1.18
91a -7.2175 114a 1.0844 1.86
92a -7.0607 111a 0.9088 1.36

157 singlet∆E (eV): 7.35Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 101a -0.4314 1.45
90a -7.3687 105a 0.2561 1.14
90a -7.3687 107a 0.6167 3.73
90a -7.3687 108a 0.7141 1.22
91a -7.2175 107a 0.6167 7.46
91a -7.2175 108a 0.7141 6.56
91a -7.2175 109a 0.7370 3.66
91a -7.2175 111a 0.9088 1.36
91a -7.2175 112a 0.9660 2.31
91a -7.2175 114a 1.0844 1.19

158 singlet∆E (eV): 7.36Osc. strength : 1.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.3159 102a -0.3085 2.44
87a -8.3159 103a -0.1317 2.93
88a -8.2262 103a -0.1317 2.52
90a -7.3687 107a 0.6167 4.48
90a -7.3687 108a 0.7141 1.56
90a -7.3687 109a 0.7370 2.79
90a -7.3687 112a 0.9660 2.93
90a -7.3687 114a 1.0844 1.47
91a -7.2175 107a 0.6167 3.97
92a -7.0607 108a 0.7141 1.83

159 singlet∆E (eV): 7.36Osc. strength : 8.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.3159 103a -0.1317 9.11
90a -7.3687 107a 0.6167 1.89
90a -7.3687 108a 0.7141 2.01
90a -7.3687 110a 0.8443 1.08
91a -7.2175 107a 0.6167 2.53
91a -7.2175 108a 0.7141 2.97
91a -7.2175 109a 0.7370 2.9
92a -7.0607 108a 0.7141 1.01
93a -6.7130 116a 1.2810 4.61
94a -6.6772 110a 0.8443 2.33

160 singlet∆E (eV): 7.37Osc. strength : 3.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 102a -0.3085 1.54
87a -8.3159 103a -0.1317 1.91
90a -7.3687 107a 0.6167 9.66
90a -7.3687 109a 0.7370 2.19
91a -7.2175 106a 0.3744 1.07
91a -7.2175 108a 0.7141 5.49
91a -7.2175 110a 0.8443 3.6
92a -7.0607 107a 0.6167 1.21
92a -7.0607 112a 0.9660 1.88
92a -7.0607 113a 0.9996 2.89

161 singlet∆E (eV): 7.39Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.3159 102a -0.3085 1.66
87a -8.3159 103a -0.1317 6.14
90a -7.3687 107a 0.6167 8.89
90a -7.3687 110a 0.8443 2.2
90a -7.3687 112a 0.9660 1.18
91a -7.2175 109a 0.7370 3.54
91a -7.2175 110a 0.8443 2.42
92a -7.0607 113a 0.9996 4.97
92a -7.0607 115a 1.2382 1.73
93a -6.7130 116a 1.2810 6.52

162 singlet∆E (eV): 7.39Osc. strength : 9.33E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 108a 0.7141 11.19
90a -7.3687 110a 0.8443 1.85
90a -7.3687 111a 0.9088 1.58
90a -7.3687 113a 0.9996 1.43
91a -7.2175 107a 0.6167 1.85
91a -7.2175 108a 0.7141 2.1
91a -7.2175 112a 0.9660 4.58
92a -7.0607 109a 0.7370 1.5
92a -7.0607 112a 0.9660 1.62
92a -7.0607 115a 1.2382 2.68

163 singlet∆E (eV): 7.41Osc. strength : 1.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 102a -0.3085 6.58
86a -8.5083 103a -0.1317 3.36
87a -8.3159 104a 0.1071 3.29
90a -7.3687 106a 0.3744 2.95
90a -7.3687 109a 0.7370 1.22
91a -7.2175 109a 0.7370 7.62
92a -7.0607 111a 0.9088 1.98
92a -7.0607 112a 0.9660 1.82
92a -7.0607 114a 1.0844 1.09
93a -6.7130 111a 0.9088 1.77

164 singlet∆E (eV): 7.41Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 102a -0.3085 15.44
86a -8.5083 103a -0.1317 3.14
87a -8.3159 104a 0.1071 3.1
90a -7.3687 106a 0.3744 1.75
90a -7.3687 112a 0.9660 1.47
91a -7.2175 109a 0.7370 3.17
91a -7.2175 112a 0.9660 2.32
92a -7.0607 111a 0.9088 2.9
92a -7.0607 112a 0.9660 2.65
92a -7.0607 114a 1.0844 4.56

165 singlet∆E (eV): 7.42Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 101a -0.4314 2.15
86a -8.5083 102a -0.3085 32.01
86a -8.5083 103a -0.1317 1.75
87a -8.3159 104a 0.1071 1.59
90a -7.3687 109a 0.7370 1.6
91a -7.2175 108a 0.7141 1.29
91a -7.2175 109a 0.7370 16.11
91a -7.2175 110a 0.8443 1.77
91a -7.2175 113a 0.9996 1.74
92a -7.0607 109a 0.7370 1.69

166 singlet∆E (eV): 7.43Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 101a -0.4314 1.15
86a -8.5083 102a -0.3085 8.15
90a -7.3687 107a 0.6167 2.39
90a -7.3687 110a 0.8443 2.23
90a -7.3687 111a 0.9088 1.21
90a -7.3687 114a 1.0844 1.29
91a -7.2175 110a 0.8443 9.31
91a -7.2175 112a 0.9660 3.37
91a -7.2175 113a 0.9996 4
91a -7.2175 114a 1.0844 1.5

167 singlet∆E (eV): 7.44Osc. strength : 4.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 103a -0.1317 2.34
87a -8.3159 104a 0.1071 1.62
90a -7.3687 108a 0.7141 9.68
90a -7.3687 109a 0.7370 1.93
90a -7.3687 110a 0.8443 1.85
90a -7.3687 112a 0.9660 1.69
90a -7.3687 113a 0.9996 1.75
91a -7.2175 110a 0.8443 2.85
91a -7.2175 112a 0.9660 2.62
91a -7.2175 114a 1.0844 1.54

168 singlet∆E (eV): 7.46Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 101a -0.4314 1.97
86a -8.5083 102a -0.3085 12.71
86a -8.5083 103a -0.1317 26.46
87a -8.3159 104a 0.1071 12.33
90a -7.3687 109a 0.7370 1.84
91a -7.2175 108a 0.7141 1.5
93a -6.7130 116a 1.2810 2.49
94a -6.6772 114a 1.0844 1.42
94a -6.6772 115a 1.2382 2.02
94a -6.6772 116a 1.2810 19.24

169 singlet∆E (eV): 7.46Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 102a -0.3085 1.95
86a -8.5083 103a -0.1317 6.78
87a -8.3159 104a 0.1071 3.13
90a -7.3687 109a 0.7370 1.7
91a -7.2175 108a 0.7141 1.17
91a -7.2175 109a 0.7370 1.86
92a -7.0607 109a 0.7370 1.32
93a -6.7130 115a 1.2382 1.62
94a -6.6772 114a 1.0844 1.42
94a -6.6772 115a 1.2382 1.32

170 singlet∆E (eV): 7.47Osc. strength : 3.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 102a -0.3085 1.37
86a -8.5083 103a -0.1317 4.07
87a -8.3159 104a 0.1071 1.81
90a -7.3687 108a 0.7141 3.29
91a -7.2175 110a 0.8443 1.1
93a -6.7130 116a 1.2810 12.24
94a -6.6772 115a 1.2382 1.39
94a -6.6772 116a 1.2810 15.75
95a -6.6615 115a 1.2382 3.38
95a -6.6615 116a 1.2810 4.81

171 singlet∆E (eV): 7.49Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5083 102a -0.3085 3.58
86a -8.5083 103a -0.1317 2.78
87a -8.3159 104a 0.1071 1.19
90a -7.3687 108a 0.7141 14.49
90a -7.3687 109a 0.7370 2.97
91a -7.2175 108a 0.7141 1.57
91a -7.2175 112a 0.9660 3.02
91a -7.2175 113a 0.9996 2.12
91a -7.2175 115a 1.2382 2.48
92a -7.0607 112a 0.9660 4.53

172 singlet∆E (eV): 7.50Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 107a 0.6167 2.24
90a -7.3687 108a 0.7141 1.47
90a -7.3687 109a 0.7370 22.81
90a -7.3687 110a 0.8443 1.18
91a -7.2175 106a 0.3744 1.11
91a -7.2175 108a 0.7141 2.42
91a -7.2175 110a 0.8443 7.33
91a -7.2175 111a 0.9088 3.29
92a -7.0607 108a 0.7141 1.11
92a -7.0607 110a 0.8443 6.06

173 singlet∆E (eV): 7.51Osc. strength : 3.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 109a 0.7370 1.06
90a -7.3687 110a 0.8443 1.24
91a -7.2175 111a 0.9088 3.2
91a -7.2175 114a 1.0844 1.45
92a -7.0607 113a 0.9996 1.16
93a -6.7130 116a 1.2810 1.2
94a -6.6772 109a 0.7370 1.15
94a -6.6772 112a 0.9660 6.24
94a -6.6772 116a 1.2810 2.48
94a -6.6772 117a 1.4634 41.95

174 singlet∆E (eV): 7.52Osc. strength : 7.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 107a 0.6167 4.03
90a -7.3687 108a 0.7141 5.47
90a -7.3687 109a 0.7370 3.16
90a -7.3687 110a 0.8443 2.18
90a -7.3687 113a 0.9996 1.18
91a -7.2175 110a 0.8443 2.36
91a -7.2175 111a 0.9088 3.3
91a -7.2175 113a 0.9996 2.63
91a -7.2175 114a 1.0844 1.23
91a -7.2175 115a 1.2382 1.57

175 singlet∆E (eV): 7.53Osc. strength : 6.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 108a 0.7141 1.49
90a -7.3687 109a 0.7370 2.51
90a -7.3687 112a 0.9660 1.63
91a -7.2175 108a 0.7141 1.58
91a -7.2175 110a 0.8443 1.49
91a -7.2175 111a 0.9088 2.18
91a -7.2175 114a 1.0844 4.02
92a -7.0607 113a 0.9996 9.56
92a -7.0607 115a 1.2382 1.02
93a -6.7130 117a 1.4634 2.54

176 singlet∆E (eV): 7.54Osc. strength : 3.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 107a 0.6167 1.05
90a -7.3687 108a 0.7141 2.18
90a -7.3687 109a 0.7370 2.81
90a -7.3687 112a 0.9660 1.37
91a -7.2175 111a 0.9088 1.62
91a -7.2175 112a 0.9660 1.12
92a -7.0607 110a 0.8443 1.8
92a -7.0607 113a 0.9996 1.4
92a -7.0607 115a 1.2382 4.23
93a -6.7130 115a 1.2382 1.49

177 singlet∆E (eV): 7.57Osc. strength : 9.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 109a 0.7370 1.77
90a -7.3687 113a 0.9996 6.73
90a -7.3687 114a 1.0844 2.44
91a -7.2175 108a 0.7141 1.59
91a -7.2175 110a 0.8443 4.64
91a -7.2175 111a 0.9088 1.29
91a -7.2175 113a 0.9996 17.69
91a -7.2175 114a 1.0844 1.55
92a -7.0607 108a 0.7141 1.24
92a -7.0607 112a 0.9660 2.33

178 singlet∆E (eV): 7.57Osc. strength : 5.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 107a 0.6167 1.81
90a -7.3687 109a 0.7370 10.05
90a -7.3687 110a 0.8443 3.41
91a -7.2175 113a 0.9996 1.01
92a -7.0607 111a 0.9088 1.6
92a -7.0607 114a 1.0844 4.7
92a -7.0607 115a 1.2382 2.66
94a -6.6772 113a 0.9996 1.75
94a -6.6772 119a 1.6414 7.78
95a -6.6615 117a 1.4634 1.45

179 singlet∆E (eV): 7.57Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2175 110a 0.8443 1.24
91a -7.2175 113a 0.9996 7.76
91a -7.2175 114a 1.0844 1.29
94a -6.6772 113a 0.9996 5.56
94a -6.6772 117a 1.4634 2.97
94a -6.6772 119a 1.6414 24.12
94a -6.6772 120a 1.7612 2.23
94a -6.6772 127a 2.3661 1.49
96a -6.4354 120a 1.7612 3.8
96a -6.4354 121a 1.8917 3.97

180 singlet∆E (eV): 7.59Osc. strength : 4.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5405 98a -1.0973 1.08
85a -9.5405 101a -0.4314 1.08
85a -9.5405 102a -0.3085 1.1
90a -7.3687 109a 0.7370 3.63
90a -7.3687 110a 0.8443 4.67
90a -7.3687 113a 0.9996 12.45
90a -7.3687 114a 1.0844 3.64
91a -7.2175 108a 0.7141 1.7
91a -7.2175 113a 0.9996 1.59
92a -7.0607 113a 0.9996 1.46

181 singlet∆E (eV): 7.59Osc. strength : 1.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5405 98a -1.0973 2.34
85a -9.5405 101a -0.4314 2.37
85a -9.5405 102a -0.3085 2.36
90a -7.3687 107a 0.6167 1.24
90a -7.3687 108a 0.7141 7.41
90a -7.3687 109a 0.7370 3.49
90a -7.3687 110a 0.8443 2.93
90a -7.3687 114a 1.0844 3.02
91a -7.2175 111a 0.9088 7.53
91a -7.2175 113a 0.9996 2.72

182 singlet∆E (eV): 7.60Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 110a 0.8443 3.97
90a -7.3687 114a 1.0844 1.12
91a -7.2175 110a 0.8443 1.03
92a -7.0607 115a 1.2382 1.7
93a -6.7130 113a 0.9996 3.23
93a -6.7130 115a 1.2382 2.45
93a -6.7130 117a 1.4634 8.53
93a -6.7130 119a 1.6414 12.31
93a -6.7130 121a 1.8917 2.97
93a -6.7130 127a 2.3661 1.55

183 singlet∆E (eV): 7.60Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5405 98a -1.0973 1.16
90a -7.3687 108a 0.7141 1.31
90a -7.3687 110a 0.8443 10.44
90a -7.3687 113a 0.9996 9.05
90a -7.3687 114a 1.0844 1.73
91a -7.2175 112a 0.9660 10.76
91a -7.2175 113a 0.9996 3.87
91a -7.2175 115a 1.2382 1.49
91a -7.2175 118a 1.5590 1.26
92a -7.0607 111a 0.9088 3.2

184 singlet∆E (eV): 7.62Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5405 98a -1.0973 1.17
88a -8.2262 103a -0.1317 1.23
89a -8.1577 104a 0.1071 55.36
89a -8.1577 106a 0.3744 1.49
89a -8.1577 107a 0.6167 1.22
90a -7.3687 113a 0.9996 4.4
91a -7.2175 111a 0.9088 1.77
92a -7.0607 112a 0.9660 2.51
92a -7.0607 114a 1.0844 1.02
93a -6.7130 117a 1.4634 1.62

185 singlet∆E (eV): 7.62Osc. strength : 6.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.1577 104a 0.1071 14.8
90a -7.3687 112a 0.9660 1.38
90a -7.3687 113a 0.9996 13.47
90a -7.3687 114a 1.0844 1.32
91a -7.2175 109a 0.7370 1.03
91a -7.2175 111a 0.9088 3.12
91a -7.2175 112a 0.9660 1.74
91a -7.2175 113a 0.9996 1.61
91a -7.2175 115a 1.2382 1.49
92a -7.0607 111a 0.9088 3.19

186 singlet∆E (eV): 7.64Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5405 98a -1.0973 1.49
89a -8.1577 104a 0.1071 10.43
90a -7.3687 109a 0.7370 1.15
91a -7.2175 110a 0.8443 1
91a -7.2175 112a 0.9660 2.37
91a -7.2175 113a 0.9996 1.73
92a -7.0607 111a 0.9088 1.76
92a -7.0607 113a 0.9996 2.07
93a -6.7130 116a 1.2810 1.25
93a -6.7130 117a 1.4634 6.29

187 singlet∆E (eV): 7.65Osc. strength : 8.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5405 98a -1.0973 10.11
85a -9.5405 99a -0.8882 1.56
85a -9.5405 101a -0.4314 4.2
85a -9.5405 102a -0.3085 4.48
88a -8.2262 104a 0.1071 1.97
90a -7.3687 110a 0.8443 3.86
90a -7.3687 113a 0.9996 1.41
90a -7.3687 114a 1.0844 1.58
92a -7.0607 113a 0.9996 2.64
92a -7.0607 118a 1.5590 1.36

188 singlet∆E (eV): 7.65Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5405 98a -1.0973 10.97
85a -9.5405 99a -0.8882 1.52
85a -9.5405 101a -0.4314 7.62
85a -9.5405 102a -0.3085 7.05
90a -7.3687 110a 0.8443 1.11
90a -7.3687 114a 1.0844 1.65
91a -7.2175 111a 0.9088 1.46
91a -7.2175 112a 0.9660 2.76
91a -7.2175 113a 0.9996 16.49
91a -7.2175 114a 1.0844 5.65

189 singlet∆E (eV): 7.66Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5405 98a -1.0973 10.82
85a -9.5405 99a -0.8882 1.2
85a -9.5405 102a -0.3085 1.26
90a -7.3687 109a 0.7370 1.22
90a -7.3687 113a 0.9996 6.49
91a -7.2175 110a 0.8443 2.97
91a -7.2175 111a 0.9088 8.89
91a -7.2175 112a 0.9660 2.21
91a -7.2175 114a 1.0844 5.78
91a -7.2175 115a 1.2382 1.82

190 singlet∆E (eV): 7.67Osc. strength : 5.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.2262 104a 0.1071 1.92
90a -7.3687 113a 0.9996 3.99
91a -7.2175 111a 0.9088 1.21
91a -7.2175 113a 0.9996 1.38
91a -7.2175 114a 1.0844 1.25
92a -7.0607 114a 1.0844 4.68
93a -6.7130 117a 1.4634 1.72
93a -6.7130 118a 1.5590 1.83
93a -6.7130 123a 2.0822 1.63
95a -6.6615 117a 1.4634 4.26

191 singlet∆E (eV): 7.68Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.2262 104a 0.1071 19.98
91a -7.2175 114a 1.0844 1.46
92a -7.0607 116a 1.2810 2.13
93a -6.7130 114a 1.0844 2.06
93a -6.7130 117a 1.4634 10.14
93a -6.7130 118a 1.5590 6.11
93a -6.7130 121a 1.8917 3.71
93a -6.7130 124a 2.1701 1.41
94a -6.6772 118a 1.5590 1.69
95a -6.6615 117a 1.4634 2.64

192 singlet∆E (eV): 7.69Osc. strength : 1.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.2262 103a -0.1317 1.69
88a -8.2262 104a 0.1071 56.42
91a -7.2175 114a 1.0844 1.29
93a -6.7130 117a 1.4634 5.87
93a -6.7130 118a 1.5590 3.58
93a -6.7130 121a 1.8917 1.22
94a -6.6772 118a 1.5590 1.28
95a -6.6615 117a 1.4634 3.72
95a -6.6615 118a 1.5590 1.62
95a -6.6615 120a 1.7612 1.06

193 singlet∆E (eV): 7.71Osc. strength : 3.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5405 101a -0.4314 1.56
90a -7.3687 110a 0.8443 3.37
90a -7.3687 111a 0.9088 1.02
90a -7.3687 112a 0.9660 2.06
90a -7.3687 114a 1.0844 1.98
91a -7.2175 110a 0.8443 1.7
91a -7.2175 111a 0.9088 16.57
91a -7.2175 112a 0.9660 4.41
91a -7.2175 114a 1.0844 3.68
91a -7.2175 115a 1.2382 9.72

194 singlet∆E (eV): 7.73Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.2262 105a 0.2561 1.29
89a -8.1577 105a 0.2561 1.18
90a -7.3687 110a 0.8443 7.01
90a -7.3687 111a 0.9088 22.5
90a -7.3687 112a 0.9660 3.5
91a -7.2175 114a 1.0844 10.06
92a -7.0607 115a 1.2382 8.57
93a -6.7130 118a 1.5590 3.47
93a -6.7130 119a 1.6414 1.2
95a -6.6615 121a 1.8917 1.16

195 singlet∆E (eV): 7.73Osc. strength : 2.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.2262 105a 0.2561 1.16
90a -7.3687 110a 0.8443 4.2
90a -7.3687 111a 0.9088 1.03
90a -7.3687 112a 0.9660 3.28
91a -7.2175 113a 0.9996 1.53
92a -7.0607 115a 1.2382 3.98
92a -7.0607 116a 1.2810 1.93
93a -6.7130 119a 1.6414 1.87
95a -6.6615 119a 1.6414 3.62
95a -6.6615 120a 1.7612 5.36

196 singlet∆E (eV): 7.74Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3687 108a 0.7141 1.74
90a -7.3687 111a 0.9088 6.27
90a -7.3687 112a 0.9660 3.29
90a -7.3687 114a 1.0844 2.63
91a -7.2175 111a 0.9088 2.76
91a -7.2175 112a 0.9660 1.06
91a -7.2175 116a 1.2810 1.09
92a -7.0607 114a 1.0844 1.14
92a -7.0607 116a 1.2810 3.91
92a -7.0607 117a 1.4634 1.2

197 singlet∆E (eV): 7.75Osc. strength : 1.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.1577 105a 0.2561 1.25
90a -7.3687 109a 0.7370 1.29
90a -7.3687 110a 0.8443 1.11
90a -7.3687 111a 0.9088 10.12
90a -7.3687 112a 0.9660 3.33
90a -7.3687 114a 1.0844 3.98
91a -7.2175 111a 0.9088 2.53
91a -7.2175 112a 0.9660 2.34
92a -7.0607 115a 1.2382 1.8
92a -7.0607 116a 1.2810 4.49

198 singlet∆E (eV): 7.76Osc. strength : 4.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.2262 103a -0.1317 4.7
88a -8.2262 105a 0.2561 19.86
88a -8.2262 106a 0.3744 1.08
88a -8.2262 108a 0.7141 1.33
88a -8.2262 113a 0.9996 1.97
89a -8.1577 103a -0.1317 1.26
89a -8.1577 105a 0.2561 23.48
89a -8.1577 106a 0.3744 11.68
90a -7.3687 109a 0.7370 1.1
90a -7.3687 114a 1.0844 1.05

199 singlet∆E (eV): 7.76Osc. strength : 5.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.2262 103a -0.1317 1.33
88a -8.2262 105a 0.2561 5.36
89a -8.1577 105a 0.2561 6.93
89a -8.1577 106a 0.3744 2.17
90a -7.3687 110a 0.8443 1.03
90a -7.3687 111a 0.9088 3.86
90a -7.3687 112a 0.9660 1.47
90a -7.3687 114a 1.0844 1.44
91a -7.2175 112a 0.9660 2.09
92a -7.0607 115a 1.2382 3.76

200 singlet∆E (eV): 7.77Osc. strength : 5.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5405 98a -1.0973 2.89
90a -7.3687 108a 0.7141 2.92
90a -7.3687 110a 0.8443 4.15
90a -7.3687 111a 0.9088 5.33
90a -7.3687 112a 0.9660 1.41
91a -7.2175 110a 0.8443 1.05
91a -7.2175 112a 0.9660 7.19
91a -7.2175 114a 1.0844 5.11
91a -7.2175 115a 1.2382 2
91a -7.2175 116a 1.2810 5.62

Final results

Total Energy -2174.94251326 Eh
Final Single Point Energy -2174.84698949
CPCM Dielectric -0.0578623 Eh
Nuclear Repulsion 2556.72212381 Eh

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