GENERAL INFO

Title: /Principal_dataset/3j 3j-f_dmso__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328698
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 C20 1.668700
S2 C18 1.668504
N3 C21 1.330366
N3 H28 1.026776
N3 H27 1.008493
N4 H29 1.021695
N4 H30 1.009223
N4 C15 1.335689
O5 C24 1.236833
O6 C14 1.234291
C7 C13 1.510374
C7 H33 1.094492
C7 C11 1.513815
C7 C23 1.509239
C8 S10 1.705961
C8 C9 1.361994
C8 H34 1.080775
C9 H35 1.082518
C9 C11 1.423499
S10 C12 1.705460
C11 C12 1.364876
C12 H36 1.080180
C13 C14 1.418285
C13 C15 1.384617
C14 N16 1.397339
C15 N17 1.370670
N16 C18 1.342791
N16 H32 1.011858
N17 C18 1.351039
N17 H26 1.011867
N19 C21 1.372393
N19 C20 1.350399
N19 H25 1.012254
C20 N22 1.344094
C21 C23 1.383161
N22 C24 1.394573
N22 H31 1.011771
C23 C24 1.417238

Solvation input

CPCM Dielectric -0.05724860Eh

Parameters:
Epsilon 46.8260
Refrac 1.4170
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2174.94215984 Eh
Nuclear Repulsion 2533.62078073 Eh
Electronic Energy -4708.56294057 Eh
One Electron Energy -8023.66080138 Eh
Two Electron Energy 3315.09786081 Eh
Potential Energy -4342.71895075 Eh
Kinetic Energy 2167.77679091 Eh
Virial Ratio 2.00330540

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.26003 2.16677 -0.09326
y 0.64290 -0.62936 0.01354
z 2.64692 -2.22253 0.42439
μ [Debye] 1.10500

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 -79.928785 0.00 0 0.0000
1 singlet -79.776963 4.13 33321 300.115 8.87E-04 -9.27E-02 1.25E-02 -1.11E-03 9.35E-02
2 singlet -79.776650 4.14 33390 299.498 5.08E-04 6.59E-02 1.10E-02 2.31E-02 7.07E-02
3 singlet -79.774242 4.21 33918 294.831 4.35E-01 1.99 4.21E-01 2.39E-01 2.05
4 singlet -79.763595 4.49 36255 275.828 1.78E-02 2.51E-02 -2.97E-01 -2.69E-01 4.02E-01
5 singlet -79.761040 4.56 36816 271.626 5.58E-02 2.26E-02 -4.95E-01 -5.02E-01 7.06E-01
6 singlet -79.753678 4.76 38431 260.207 1.57E-01 -5.36E-01 7.02E-01 7.54E-01 1.16
7 singlet -79.750066 4.86 39224 254.949 1.08E-01 7.42E-01 5.74E-01 -1.72E-01 9.54E-01
8 singlet -79.749754 4.87 39292 254.504 1.23E-01 6.37E-01 -5.61E-01 5.60E-01 1.01
9 singlet -79.747167 4.94 39860 250.879 1.51E-01 8.34E-01 6.77E-01 3.15E-01 1.12
10 singlet -79.746069 4.97 40101 249.371 6.41E-02 5.53E-01 -2.30E-02 -4.69E-01 7.25E-01
11 singlet -79.745714 4.98 40179 248.888 4.38E-02 -5.07E-01 3.01E-01 -1.03E-01 5.99E-01
12 singlet -79.742449 5.07 40896 244.527 5.41E-03 3.48E-02 -8.98E-02 1.85E-01 2.08E-01
13 singlet -79.741381 5.10 41130 243.133 5.63E-03 -1.86E-01 9.10E-02 4.59E-02 2.12E-01
14 singlet -79.740103 5.13 41411 241.486 6.73E-03 -1.59E-01 -1.33E-01 -1.01E-01 2.31E-01
15 singlet -79.739519 5.15 41539 240.741 7.64E-02 -7.24E-01 -2.25E-01 -1.73E-01 7.78E-01
16 singlet -79.737381 5.21 42008 238.051 1.08E-02 -2.41E-01 -1.51E-01 -6.03E-02 2.91E-01
17 singlet -79.736392 5.24 42225 236.828 3.17E-02 -4.00E-01 -2.89E-01 5.84E-02 4.97E-01
18 singlet -79.734886 5.28 42556 234.989 1.31E-02 2.88E-01 1.14E-01 -7.69E-02 3.19E-01
19 singlet -79.734595 5.28 42620 234.636 1.31E-01 -9.12E-01 -4.11E-01 -1.11E-01 1.00
20 singlet -79.733384 5.32 42885 233.183 2.86E-02 7.06E-02 3.91E-01 2.48E-01 4.69E-01
21 singlet -79.733247 5.32 42915 233.019 4.91E-02 -5.71E-01 -1.99E-01 1.01E-01 6.13E-01
22 singlet -79.730127 5.41 43600 229.360 1.36E-01 -1.00 -1.69E-01 3.01E-02 1.01
23 singlet -79.728760 5.44 43900 227.792 1.08E-02 -2.57E-01 -1.06E-01 -6.01E-02 2.85E-01
24 singlet -79.727915 5.47 44086 226.833 8.28E-02 2.00E-01 -4.87E-01 -5.83E-01 7.86E-01
25 singlet -79.726943 5.49 44299 225.742 1.61E-02 -2.59E-01 -2.28E-01 1.88E-02 3.46E-01
26 singlet -79.724686 5.55 44794 223.245 1.50E-02 -6.21E-02 2.13E-01 2.47E-01 3.33E-01
27 singlet -79.723612 5.58 45030 222.077 1.40E-02 4.60E-02 2.79E-01 -1.50E-01 3.20E-01
28 singlet -79.722953 5.60 45175 221.365 1.13E-01 7.33E-02 -6.50E-01 6.29E-01 9.08E-01
29 singlet -79.722236 5.62 45332 220.597 1.43E-02 -1.51E-01 3.54E-02 -2.82E-01 3.22E-01
30 singlet -79.721772 5.63 45434 220.102 2.96E-03 5.03E-02 8.31E-02 1.09E-01 1.46E-01
31 singlet -79.720735 5.66 45661 219.005 6.92E-03 1.73E-01 -1.28E-01 5.99E-02 2.23E-01
32 singlet -79.719631 5.69 45904 217.849 1.18E-03 5.26E-02 6.50E-02 3.83E-02 9.20E-02
33 singlet -79.719194 5.70 46000 217.395 8.84E-03 -2.20E-01 1.18E-01 2.58E-02 2.51E-01
34 singlet -79.719048 5.71 46032 217.244 1.33E-02 -3.06E-01 -3.22E-02 -1.49E-02 3.08E-01
35 singlet -79.718072 5.73 46246 216.238 1.99E-03 -1.08E-02 1.53E-02 1.17E-01 1.19E-01
36 singlet -79.716564 5.77 46577 214.701 1.86E-02 -3.28E-01 1.21E-01 9.42E-02 3.63E-01
37 singlet -79.716321 5.78 46630 214.455 6.60E-02 6.07E-01 2.72E-01 1.49E-01 6.82E-01
38 singlet -79.715415 5.81 46829 213.545 2.88E-02 3.09E-01 2.12E-01 2.48E-01 4.49E-01
39 singlet -79.715212 5.81 46874 213.342 1.62E-02 -1.43E-01 -3.02E-01 -4.36E-02 3.37E-01
40 singlet -79.715022 5.82 46915 213.152 1.86E-02 2.83E-01 1.38E-01 -1.76E-01 3.61E-01
41 singlet -79.713430 5.86 47265 211.577 1.23E-02 -1.07E-01 2.55E-01 9.59E-02 2.93E-01
42 singlet -79.711812 5.90 47620 209.999 9.60E-03 -4.20E-02 1.79E-01 -1.79E-01 2.57E-01
43 singlet -79.711560 5.91 47675 209.755 2.93E-03 -4.24E-02 -1.17E-01 -6.83E-02 1.42E-01
44 singlet -79.711420 5.91 47706 209.620 6.08E-03 -4.47E-02 4.88E-02 -1.93E-01 2.04E-01
45 singlet -79.710938 5.93 47812 209.157 8.70E-03 -7.71E-02 1.99E-01 1.18E-01 2.44E-01
46 singlet -79.709671 5.96 48090 207.947 1.61E-01 -3.87E-01 8.68E-01 -4.46E-01 1.05
47 singlet -79.709529 5.97 48121 207.812 9.24E-02 5.14E-01 -5.22E-01 3.07E-01 7.95E-01
48 singlet -79.709372 5.97 48155 207.664 2.17E-02 -2.51E-01 -8.31E-02 2.80E-01 3.85E-01
49 singlet -79.708420 6.00 48364 206.766 1.54E-02 -3.66E-02 2.21E-02 3.21E-01 3.24E-01
50 singlet -79.707398 6.02 48589 205.811 2.14E-02 2.72E-01 -2.05E-01 -1.69E-01 3.81E-01
51 singlet -79.705519 6.08 49001 204.080 1.71E-02 1.26E-01 -1.17E-01 -2.92E-01 3.39E-01
52 singlet -79.705181 6.08 49075 203.771 3.82E-03 4.59E-03 -1.59E-01 -8.92E-03 1.60E-01
53 singlet -79.704444 6.10 49237 203.102 2.34E-02 -5.41E-02 2.83E-01 -2.70E-01 3.95E-01
54 singlet -79.704174 6.11 49296 202.858 9.45E-03 -6.04E-02 -1.56E-01 -1.86E-01 2.51E-01
55 singlet -79.703697 6.12 49401 202.428 2.08E-02 6.01E-02 -2.44E-01 2.75E-01 3.73E-01
56 singlet -79.703347 6.13 49478 202.114 1.92E-02 -2.59E-01 1.62E-01 1.85E-01 3.57E-01
57 singlet -79.702169 6.17 49736 201.063 3.27E-03 -1.52E-02 7.13E-02 1.27E-01 1.47E-01
58 singlet -79.701964 6.17 49781 200.881 3.61E-03 -1.08E-03 1.78E-03 -1.54E-01 1.54E-01
59 singlet -79.701385 6.19 49908 200.370 1.16E-02 8.89E-02 2.45E-01 -9.18E-02 2.77E-01
60 singlet -79.701063 6.20 49979 200.087 1.42E-02 -2.68E-01 -5.67E-02 -1.35E-01 3.06E-01
61 singlet -79.701003 6.20 49992 200.033 9.47E-03 9.07E-02 -2.28E-01 -4.23E-02 2.49E-01
62 singlet -79.700723 6.21 50054 199.788 3.99E-03 -1.65E-02 1.59E-01 2.23E-02 1.62E-01
63 singlet -79.700374 6.22 50130 199.483 1.12E-02 -2.66E-03 2.62E-01 -6.91E-02 2.71E-01
64 singlet -79.700009 6.23 50210 199.164 4.46E-03 -1.31E-01 -6.84E-02 -8.52E-02 1.71E-01
65 singlet -79.699404 6.24 50343 198.640 2.34E-02 -8.40E-02 1.91E-01 3.31E-01 3.91E-01
66 singlet -79.698291 6.27 50587 197.680 1.60E-03 -5.50E-02 -1.65E-02 8.45E-02 1.02E-01
67 singlet -79.698166 6.28 50615 197.572 1.77E-02 2.67E-02 3.11E-01 1.32E-01 3.39E-01
68 singlet -79.697890 6.28 50675 197.337 5.83E-03 1.90E-01 2.60E-02 -3.23E-02 1.94E-01
69 singlet -79.697125 6.30 50843 196.685 2.75E-03 9.20E-02 -3.58E-02 -9.00E-02 1.33E-01
70 singlet -79.696487 6.32 50983 196.145 4.24E-03 -1.04E-01 -7.44E-02 -1.04E-01 1.65E-01
71 singlet -79.696230 6.33 51040 195.928 1.04E-03 7.48E-02 2.22E-02 -2.58E-02 8.22E-02
72 singlet -79.695170 6.36 51272 195.039 8.47E-03 -1.14E-01 5.96E-02 -1.94E-01 2.33E-01
73 singlet -79.695014 6.36 51307 194.909 3.66E-03 -3.35E-03 1.52E-01 -1.93E-02 1.53E-01
74 singlet -79.694228 6.38 51479 194.255 5.05E-04 4.06E-02 4.87E-03 -3.94E-02 5.68E-02
75 singlet -79.693947 6.39 51541 194.024 4.05E-03 -1.25E-01 1.62E-02 -9.92E-02 1.60E-01
76 singlet -79.693853 6.39 51561 193.946 1.14E-02 1.60E-01 1.80E-01 1.21E-01 2.70E-01
77 singlet -79.693517 6.40 51635 193.669 6.09E-03 3.87E-02 -1.76E-01 -7.94E-02 1.97E-01
78 singlet -79.692806 6.42 51791 193.086 2.15E-03 -1.54E-03 -1.10E-01 -3.92E-02 1.16E-01
79 singlet -79.691348 6.46 52111 191.900 2.14E-03 -8.95E-02 7.41E-02 5.32E-03 1.16E-01
80 singlet -79.690931 6.47 52203 191.563 6.54E-03 1.50E-01 -1.35E-01 1.22E-02 2.03E-01
81 singlet -79.690363 6.49 52327 191.107 8.78E-03 -8.59E-02 2.15E-01 -3.95E-02 2.35E-01
82 singlet -79.689183 6.52 52586 190.166 2.14E-02 -9.24E-02 3.28E-01 -1.32E-01 3.66E-01
83 singlet -79.688696 6.53 52693 189.780 1.02E-02 -8.87E-02 -2.25E-01 7.52E-02 2.53E-01
84 singlet -79.688448 6.54 52748 189.584 3.21E-03 -5.91E-02 1.05E-01 7.30E-02 1.41E-01
85 singlet -79.687205 6.57 53020 188.608 4.62E-02 1.60E-01 4.88E-01 -1.49E-01 5.35E-01
86 singlet -79.686823 6.58 53104 188.310 7.26E-03 1.88E-03 2.35E-02 2.10E-01 2.12E-01
87 singlet -79.686517 6.59 53171 188.073 2.25E-02 1.26E-01 -3.00E-01 1.81E-01 3.73E-01
88 singlet -79.685119 6.63 53478 186.994 1.00E-01 -8.71E-02 -6.91E-01 3.63E-01 7.86E-01
89 singlet -79.684534 6.65 53607 186.546 1.40E-02 -9.62E-02 -1.91E-01 2.01E-01 2.94E-01
90 singlet -79.684394 6.65 53637 186.440 2.23E-02 2.54E-01 -4.44E-02 -2.65E-01 3.70E-01
91 singlet -79.683585 6.67 53815 185.824 1.85E-01 3.83E-01 8.31E-01 -5.46E-01 1.06
92 singlet -79.683385 6.68 53859 185.673 7.40E-03 -2.01E-01 4.05E-02 -5.53E-02 2.12E-01
93 singlet -79.682665 6.70 54017 185.129 1.77E-01 3.44E-01 7.03E-01 -6.84E-01 1.04
94 singlet -79.682380 6.70 54079 184.915 2.83E-02 1.16E-01 -1.85E-01 -3.52E-01 4.15E-01
95 singlet -79.682174 6.71 54125 184.761 3.55E-02 -6.89E-02 3.69E-01 -2.72E-01 4.64E-01
96 singlet -79.682027 6.71 54157 184.650 3.11E-02 -4.07E-01 -1.15E-01 -1.00E-01 4.35E-01
97 singlet -79.681434 6.73 54287 184.208 2.06E-02 1.76E-01 1.28E-02 3.06E-01 3.53E-01
98 singlet -79.681199 6.74 54339 184.033 1.28E-01 1.95E-01 5.63E-01 -6.52E-01 8.83E-01
99 singlet -79.680374 6.76 54520 183.422 6.49E-02 9.83E-02 -4.57E-01 4.16E-01 6.26E-01
100 singlet -79.680054 6.77 54590 183.186 5.42E-02 2.76E-01 4.70E-01 -1.70E-01 5.72E-01
101 singlet -79.679877 6.77 54629 183.056 4.10E-02 3.19E-01 -2.14E-01 3.16E-01 4.97E-01
102 singlet -79.679305 6.79 54754 182.636 1.08E-01 4.33E-01 -4.52E-01 5.06E-01 8.05E-01
103 singlet -79.679088 6.79 54802 182.477 4.07E-02 4.34E-02 -1.32E-01 4.74E-01 4.94E-01
104 singlet -79.678723 6.80 54882 182.211 1.16E-02 1.08E-01 2.18E-01 -1.02E-01 2.64E-01
105 singlet -79.678552 6.81 54920 182.086 2.26E-02 -7.38E-02 -3.02E-01 1.97E-01 3.68E-01
106 singlet -79.678395 6.81 54954 181.972 1.85E-02 -2.74E-01 9.93E-02 -1.61E-01 3.33E-01
107 singlet -79.678220 6.82 54992 181.845 2.10E-02 -2.35E-02 -3.06E-01 1.76E-01 3.54E-01
108 singlet -79.677800 6.83 55085 181.541 1.09E-02 2.11E-01 9.85E-02 -1.04E-01 2.55E-01
109 singlet -79.677741 6.83 55097 181.498 5.15E-03 1.36E-01 8.13E-02 7.46E-02 1.75E-01
110 singlet -79.677292 6.84 55196 181.174 1.13E-02 6.15E-02 -2.21E-01 1.21E-01 2.60E-01
111 singlet -79.676496 6.87 55371 180.603 2.65E-02 2.70E-01 -1.69E-01 2.37E-01 3.97E-01
112 singlet -79.676342 6.87 55405 180.492 2.14E-02 -3.50E-02 4.18E-02 -3.52E-01 3.56E-01
113 singlet -79.676135 6.87 55450 180.345 2.23E-02 6.83E-03 2.52E-01 -2.62E-01 3.64E-01
114 singlet -79.675711 6.89 55543 180.042 4.35E-02 -2.02E-01 3.06E-01 -3.50E-01 5.08E-01
115 singlet -79.675068 6.90 55684 179.586 3.11E-01 -4.99E-01 8.07E-01 -9.68E-01 1.35
116 singlet -79.674970 6.91 55706 179.517 1.85E-02 2.74E-01 -3.84E-02 1.81E-01 3.31E-01
117 singlet -79.674519 6.92 55805 179.198 1.91E-02 -3.52E-02 3.21E-01 9.07E-02 3.36E-01
118 singlet -79.673850 6.94 55951 178.728 7.69E-03 6.91E-02 1.60E-01 -1.20E-01 2.12E-01
119 singlet -79.673447 6.95 56040 178.446 4.69E-02 2.32E-01 -4.23E-01 2.05E-01 5.25E-01
120 singlet -79.672828 6.96 56176 178.014 6.72E-03 -1.35E-01 -1.44E-01 -5.64E-03 1.98E-01
121 singlet -79.671705 7.00 56422 177.237 4.59E-03 1.20E-02 -1.63E-01 5.91E-03 1.63E-01
122 singlet -79.671554 7.00 56455 177.133 8.10E-02 -2.91E-01 5.37E-01 3.14E-01 6.87E-01
123 singlet -79.670836 7.02 56613 176.640 1.39E-02 4.28E-02 -1.79E-01 -2.16E-01 2.84E-01
124 singlet -79.670343 7.03 56721 176.303 1.73E-02 -8.29E-02 2.95E-01 8.06E-02 3.17E-01
125 singlet -79.669962 7.04 56805 176.043 5.18E-03 1.14E-01 7.29E-04 -1.30E-01 1.73E-01
126 singlet -79.669695 7.05 56863 175.862 1.41E-02 -8.59E-02 -2.53E-01 1.00E-01 2.86E-01
127 singlet -79.669226 7.06 56966 175.544 4.30E-02 -7.20E-02 -4.92E-01 3.03E-02 4.98E-01
128 singlet -79.669120 7.07 56990 175.472 4.18E-02 1.37E-01 -4.44E-01 -1.60E-01 4.91E-01
129 singlet -79.668761 7.08 57068 175.230 2.10E-02 -2.57E-02 3.29E-01 1.11E-01 3.48E-01
130 singlet -79.668573 7.08 57110 175.103 2.04E-03 4.39E-02 7.50E-02 6.50E-02 1.08E-01
131 singlet -79.668267 7.09 57177 174.898 3.60E-04 -4.27E-03 -7.42E-03 -4.47E-02 4.56E-02
132 singlet -79.667361 7.11 57376 174.292 3.89E-02 1.47E-01 3.80E-01 -2.38E-01 4.72E-01
133 singlet -79.666891 7.13 57479 173.979 1.05E-02 -1.67E-01 -1.22E-01 -1.32E-01 2.46E-01
134 singlet -79.666409 7.14 57585 173.659 1.92E-02 -1.02E-01 -3.07E-01 6.99E-02 3.31E-01
135 singlet -79.666142 7.15 57643 173.483 8.99E-03 -7.62E-02 -1.84E-01 -1.06E-01 2.26E-01
136 singlet -79.666006 7.15 57673 173.393 1.90E-02 3.89E-02 -2.81E-01 -1.68E-01 3.29E-01
137 singlet -79.665580 7.16 57766 173.113 4.30E-02 5.61E-02 4.69E-01 1.48E-01 4.95E-01
138 singlet -79.665476 7.16 57789 173.044 2.99E-03 -6.17E-02 1.15E-01 -3.23E-03 1.30E-01
139 singlet -79.665365 7.17 57814 172.971 5.72E-03 -8.46E-02 1.27E-01 -9.55E-02 1.80E-01
140 singlet -79.664670 7.19 57966 172.516 1.03E-02 -1.67E-01 1.67E-01 5.02E-02 2.42E-01
141 singlet -79.664327 7.20 58041 172.292 9.92E-03 -1.52E-01 1.41E-01 -1.14E-01 2.37E-01
142 singlet -79.663471 7.22 58229 171.736 2.26E-02 2.66E-03 3.29E-01 1.40E-01 3.58E-01
143 singlet -79.663235 7.23 58281 171.584 3.45E-02 2.11E-01 -3.79E-01 -7.87E-02 4.41E-01
144 singlet -79.662990 7.23 58335 171.426 3.40E-02 -2.06E-01 -3.15E-01 -2.23E-01 4.38E-01
145 singlet -79.662708 7.24 58397 171.244 1.38E-03 8.46E-02 1.02E-02 2.26E-02 8.82E-02
146 singlet -79.662681 7.24 58403 171.227 1.58E-02 1.08E-02 2.60E-01 1.47E-01 2.99E-01
147 singlet -79.662314 7.25 58483 170.991 2.04E-02 2.55E-01 8.35E-02 2.05E-01 3.38E-01
148 singlet -79.662037 7.26 58544 170.813 4.66E-03 5.53E-02 8.75E-02 1.24E-01 1.62E-01
149 singlet -79.661861 7.26 58583 170.701 1.25E-02 -1.32E-01 1.32E-01 1.88E-01 2.65E-01
150 singlet -79.661702 7.27 58618 170.599 6.39E-03 -5.65E-02 -1.52E-01 -9.73E-02 1.89E-01
151 singlet -79.661409 7.28 58682 170.412 3.21E-02 2.08E-01 -3.70E-01 2.10E-03 4.24E-01
152 singlet -79.661153 7.28 58738 170.249 4.09E-03 1.46E-01 -2.93E-02 2.30E-02 1.51E-01
153 singlet -79.660895 7.29 58795 170.085 2.59E-02 -2.08E-01 3.18E-01 -1.72E-02 3.81E-01
154 singlet -79.660524 7.30 58876 169.850 2.44E-02 -1.02E-01 -3.49E-01 -6.69E-02 3.69E-01
155 singlet -79.660195 7.31 58948 169.642 2.24E-03 7.20E-02 -4.57E-02 7.22E-02 1.11E-01
156 singlet -79.659997 7.31 58992 169.517 5.61E-02 5.49E-01 -1.01E-01 -3.75E-02 5.59E-01
157 singlet -79.659881 7.32 59017 169.444 6.46E-03 8.00E-03 1.30E-01 -1.37E-01 1.89E-01
158 singlet -79.659438 7.33 59115 169.165 1.57E-02 6.41E-02 5.02E-02 2.84E-01 2.96E-01
159 singlet -79.659201 7.34 59166 169.016 4.88E-02 -6.76E-02 -4.53E-01 -2.47E-01 5.21E-01
160 singlet -79.658916 7.34 59229 168.838 3.98E-02 -3.47E-01 -2.87E-01 -1.32E-01 4.70E-01
161 singlet -79.658757 7.35 59264 168.738 1.72E-02 -2.84E-01 -1.17E-01 2.84E-02 3.09E-01
162 singlet -79.658285 7.36 59368 168.444 7.48E-03 -7.86E-02 1.23E-01 -1.41E-01 2.03E-01
163 singlet -79.658078 7.37 59413 168.315 3.59E-02 3.37E-01 -2.91E-01 1.29E-02 4.46E-01
164 singlet -79.657673 7.38 59502 168.064 8.98E-03 -6.57E-02 2.11E-01 -2.67E-02 2.23E-01
165 singlet -79.657415 7.38 59559 167.904 2.06E-02 6.07E-02 3.31E-01 2.18E-02 3.38E-01
166 singlet -79.657048 7.39 59639 167.677 4.79E-02 1.13E-01 -4.97E-01 -6.82E-02 5.14E-01
167 singlet -79.656454 7.41 59770 167.311 9.07E-03 -1.59E-01 -2.98E-02 -1.54E-01 2.23E-01
168 singlet -79.655959 7.42 59878 167.008 8.88E-02 8.87E-02 -6.44E-01 -2.55E-01 6.99E-01
169 singlet -79.655549 7.44 59968 166.757 1.95E-02 6.61E-03 3.03E-01 1.23E-01 3.27E-01
170 singlet -79.654968 7.45 60096 166.403 2.19E-02 2.35E-01 2.52E-01 3.78E-02 3.46E-01
171 singlet -79.653885 7.48 60333 165.748 1.01E-03 3.53E-02 6.26E-02 1.93E-02 7.44E-02
172 singlet -79.653727 7.48 60368 165.652 2.55E-02 -3.58E-01 9.45E-02 4.37E-02 3.73E-01
173 singlet -79.653187 7.50 60486 165.328 9.61E-03 1.20E-01 1.34E-01 1.40E-01 2.28E-01
174 singlet -79.652730 7.51 60587 165.054 2.36E-03 -3.16E-02 6.92E-02 8.38E-02 1.13E-01
175 singlet -79.652511 7.52 60635 164.924 7.40E-03 -4.08E-02 -1.65E-01 1.06E-01 2.00E-01
176 singlet -79.652280 7.52 60685 164.786 2.60E-02 -3.05E-01 2.18E-01 2.20E-02 3.76E-01
177 singlet -79.651835 7.54 60783 164.521 1.99E-02 -3.19E-01 -6.66E-02 4.19E-02 3.28E-01
178 singlet -79.651563 7.54 60843 164.359 1.65E-03 -9.09E-02 2.54E-02 5.19E-03 9.46E-02
179 singlet -79.651404 7.55 60878 164.265 2.39E-02 -2.82E-01 -1.90E-01 -1.16E-01 3.60E-01
180 singlet -79.651018 7.56 60962 164.037 1.17E-02 -2.22E-01 8.77E-02 -8.01E-02 2.52E-01
181 singlet -79.650807 7.56 61009 163.912 7.65E-03 -1.97E-01 3.76E-02 2.85E-02 2.03E-01
182 singlet -79.650462 7.57 61084 163.709 1.45E-02 2.29E-01 1.55E-01 4.22E-02 2.80E-01
183 singlet -79.650259 7.58 61129 163.590 3.91E-03 -2.42E-02 1.30E-01 5.97E-02 1.45E-01
184 singlet -79.649654 7.60 61262 163.235 1.09E-04 5.95E-03 -1.37E-02 1.89E-02 2.42E-02
185 singlet -79.649327 7.60 61334 163.044 6.94E-03 -7.55E-02 -1.77E-01 -1.09E-02 1.93E-01
186 singlet -79.648844 7.62 61440 162.763 6.38E-03 -1.76E-01 7.72E-03 5.49E-02 1.84E-01
187 singlet -79.648447 7.63 61527 162.532 2.27E-03 -3.77E-02 -1.64E-02 1.02E-01 1.10E-01
188 singlet -79.648366 7.63 61544 162.486 1.49E-02 -1.62E-01 2.10E-01 -9.41E-02 2.82E-01
189 singlet -79.647755 7.65 61679 162.132 1.00E-02 -8.47E-02 -2.07E-01 -5.87E-02 2.31E-01
190 singlet -79.647455 7.66 61744 161.960 5.23E-03 -1.46E-01 7.94E-02 -1.00E-04 1.67E-01
191 singlet -79.647150 7.66 61811 161.784 2.01E-03 -4.29E-02 3.60E-02 8.72E-02 1.03E-01
192 singlet -79.646671 7.68 61917 161.509 5.05E-03 6.10E-02 1.32E-01 -7.55E-02 1.64E-01
193 singlet -79.646277 7.69 62003 161.284 1.18E-02 -1.32E-01 2.01E-01 6.65E-02 2.50E-01
194 singlet -79.645933 7.70 62079 161.088 8.90E-03 -1.90E-01 4.49E-02 -9.42E-02 2.17E-01
195 singlet -79.645555 7.71 62162 160.873 1.72E-02 2.20E-01 2.05E-01 2.66E-02 3.02E-01
196 singlet -79.645084 7.72 62265 160.606 8.54E-03 -5.00E-02 -1.83E-01 -9.45E-02 2.12E-01
197 singlet -79.644916 7.72 62302 160.511 4.36E-04 2.82E-02 1.40E-02 -3.62E-02 4.79E-02
198 singlet -79.644687 7.73 62352 160.381 1.70E-02 -9.04E-02 -2.79E-01 6.36E-02 3.00E-01
199 singlet -79.644126 7.75 62475 160.066 9.60E-03 -1.13E-01 -3.22E-02 1.91E-01 2.24E-01
200 singlet -79.643554 7.76 62601 159.744 2.85E-02 -2.28E-01 -3.12E-01 -1.41E-02 3.87E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.13Osc. strength : 8.87E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7222 98a -1.0638 17.57
93a -6.7222 99a -0.8549 11.81
94a -6.6704 99a -0.8549 9.49
95a -6.6502 98a -1.0638 39.76
95a -6.6502 99a -0.8549 12.6
96a -6.4693 98a -1.0638 3.43
96a -6.4693 99a -0.8549 1.02

2 singlet∆E (eV): 4.14Osc. strength : 5.08E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7222 98a -1.0638 2.55
94a -6.6704 98a -1.0638 48.82
94a -6.6704 99a -0.8549 28.23
94a -6.6704 100a -0.6584 1.29
95a -6.6502 98a -1.0638 2.36
95a -6.6502 99a -0.8549 13.33

3 singlet∆E (eV): 4.21Osc. strength : 4.35E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.0407 98a -1.0638 96.51

4 singlet∆E (eV): 4.49Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.4693 98a -1.0638 1.49
97a -6.0407 99a -0.8549 48.26
97a -6.0407 100a -0.6584 45.82

5 singlet∆E (eV): 4.56Osc. strength : 5.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.0407 99a -0.8549 47.32
97a -6.0407 100a -0.6584 48.69

6 singlet∆E (eV): 4.76Osc. strength : 1.57E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7222 98a -1.0638 5.02
96a -6.4693 98a -1.0638 87.07

7 singlet∆E (eV): 4.86Osc. strength : 1.08E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3451 100a -0.6584 1.47
96a -6.4693 99a -0.8549 36.32
96a -6.4693 100a -0.6584 8.49
97a -6.0407 101a -0.3717 47.33

8 singlet∆E (eV): 4.87Osc. strength : 1.23E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 98a -1.0638 1.99
87a -8.2964 99a -0.8549 1.62
90a -7.3451 100a -0.6584 1.5
96a -6.4693 99a -0.8549 20.54
96a -6.4693 100a -0.6584 32.19
97a -6.0407 101a -0.3717 34.83

9 singlet∆E (eV): 4.94Osc. strength : 1.51E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7222 98a -1.0638 17.95
94a -6.6704 98a -1.0638 1.63
95a -6.6502 98a -1.0638 7.77
95a -6.6502 99a -0.8549 1.09
96a -6.4693 98a -1.0638 1.54
96a -6.4693 99a -0.8549 19.69
96a -6.4693 100a -0.6584 25.55
97a -6.0407 101a -0.3717 7.51
97a -6.0407 102a -0.2494 11.59

10 singlet∆E (eV): 4.97Osc. strength : 6.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7222 98a -1.0638 34.91
94a -6.6704 98a -1.0638 7.05
95a -6.6502 98a -1.0638 21.46
96a -6.4693 99a -0.8549 6.65
96a -6.4693 100a -0.6584 9.1
97a -6.0407 102a -0.2494 12.82

11 singlet∆E (eV): 4.98Osc. strength : 4.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.6502 99a -0.8549 1.11
95a -6.6502 100a -0.6584 4.44
96a -6.4693 99a -0.8549 7.48
96a -6.4693 100a -0.6584 11.78
96a -6.4693 101a -0.3717 1.36
97a -6.0407 102a -0.2494 66.24

12 singlet∆E (eV): 5.07Osc. strength : 5.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7222 99a -0.8549 6.31
93a -6.7222 100a -0.6584 1.39
93a -6.7222 101a -0.3717 1.05
94a -6.6704 99a -0.8549 3.01
94a -6.6704 100a -0.6584 7.76
95a -6.6502 99a -0.8549 11.98
95a -6.6502 100a -0.6584 46.42
95a -6.6502 101a -0.3717 3.03
96a -6.4693 99a -0.8549 1.24
96a -6.4693 100a -0.6584 4.14

13 singlet∆E (eV): 5.10Osc. strength : 5.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.4693 104a 0.0910 2.75
97a -6.0407 103a -0.1373 90.02

14 singlet∆E (eV): 5.13Osc. strength : 6.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.1365 100a -0.6584 1.74
93a -6.7222 99a -0.8549 3.98
93a -6.7222 100a -0.6584 2.86
94a -6.6704 99a -0.8549 1.89
94a -6.6704 100a -0.6584 43.9
94a -6.6704 101a -0.3717 8.48
94a -6.6704 102a -0.2494 3.1
95a -6.6502 99a -0.8549 4.46
95a -6.6502 100a -0.6584 4.27
95a -6.6502 101a -0.3717 4.08

15 singlet∆E (eV): 5.15Osc. strength : 7.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.0238 98a -1.0638 1.38
93a -6.7222 99a -0.8549 32.41
93a -6.7222 100a -0.6584 15.89
93a -6.7222 101a -0.3717 1.14
94a -6.6704 99a -0.8549 7.68
94a -6.6704 100a -0.6584 2.08
94a -6.6704 101a -0.3717 4.12
94a -6.6704 102a -0.2494 1.08
95a -6.6502 99a -0.8549 8.03
95a -6.6502 100a -0.6584 18.7

16 singlet∆E (eV): 5.21Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1522 100a -0.6584 2.61
92a -7.0238 100a -0.6584 2.15
93a -6.7222 100a -0.6584 16.36
94a -6.6704 99a -0.8549 4.48
94a -6.6704 100a -0.6584 5.38
95a -6.6502 99a -0.8549 2.33
95a -6.6502 101a -0.3717 7.89
95a -6.6502 102a -0.2494 1.63
96a -6.4693 101a -0.3717 44.99
96a -6.4693 102a -0.2494 4.96

17 singlet∆E (eV): 5.24Osc. strength : 3.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.0238 98a -1.0638 2.57
92a -7.0238 100a -0.6584 4.13
93a -6.7222 99a -0.8549 2.92
93a -6.7222 100a -0.6584 44.95
93a -6.7222 101a -0.3717 1.91
94a -6.6704 98a -1.0638 1.15
94a -6.6704 100a -0.6584 6.52
95a -6.6502 99a -0.8549 14.58
95a -6.6502 100a -0.6584 2.36
96a -6.4693 101a -0.3717 10.5

18 singlet∆E (eV): 5.28Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.0238 98a -1.0638 3.36
94a -6.6704 98a -1.0638 32.45
94a -6.6704 99a -0.8549 41.18
94a -6.6704 100a -0.6584 4.39
95a -6.6502 98a -1.0638 9.79
95a -6.6502 99a -0.8549 3.6

19 singlet∆E (eV): 5.28Osc. strength : 1.31E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3451 99a -0.8549 2.47
92a -7.0238 98a -1.0638 53.31
93a -6.7222 98a -1.0638 8.88
93a -6.7222 99a -0.8549 4.8
94a -6.6704 98a -1.0638 4.91
95a -6.6502 98a -1.0638 2.77
95a -6.6502 99a -0.8549 15.44

20 singlet∆E (eV): 5.32Osc. strength : 2.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.0238 98a -1.0638 1.39
93a -6.7222 99a -0.8549 2.31
93a -6.7222 103a -0.1373 1.27
95a -6.6502 98a -1.0638 1.06
95a -6.6502 103a -0.1373 1.47
96a -6.4693 102a -0.2494 4.69
96a -6.4693 103a -0.1373 16.52
97a -6.0407 104a 0.0910 62.91

21 singlet∆E (eV): 5.32Osc. strength : 4.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3451 99a -0.8549 1.65
91a -7.1522 98a -1.0638 1.09
92a -7.0238 98a -1.0638 24.8
93a -6.7222 98a -1.0638 8.56
93a -6.7222 99a -0.8549 30.12
93a -6.7222 100a -0.6584 3.85
94a -6.6704 99a -0.8549 1.4
95a -6.6502 98a -1.0638 9.76
95a -6.6502 99a -0.8549 7.11
96a -6.4693 103a -0.1373 1.02

22 singlet∆E (eV): 5.41Osc. strength : 1.36E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3451 98a -1.0638 1.52
90a -7.3451 99a -0.8549 4.68
91a -7.1522 98a -1.0638 79.34
92a -7.0238 98a -1.0638 2.93
92a -7.0238 99a -0.8549 1.56
93a -6.7222 101a -0.3717 1.85

23 singlet∆E (eV): 5.44Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1522 98a -1.0638 5.1
91a -7.1522 100a -0.6584 2.15
92a -7.0238 98a -1.0638 1.07
92a -7.0238 99a -0.8549 3.44
92a -7.0238 100a -0.6584 6.61
92a -7.0238 101a -0.3717 1.6
93a -6.7222 101a -0.3717 30.19
93a -6.7222 102a -0.2494 5.56
94a -6.6704 100a -0.6584 2.5
94a -6.6704 101a -0.3717 6.33

24 singlet∆E (eV): 5.47Osc. strength : 8.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3451 98a -1.0638 30.75
91a -7.1522 99a -0.8549 7.77
91a -7.1522 100a -0.6584 1.14
92a -7.0238 98a -1.0638 1.16
92a -7.0238 99a -0.8549 44.42
93a -6.7222 101a -0.3717 1.51
95a -6.6502 101a -0.3717 2.03
96a -6.4693 102a -0.2494 1.18

25 singlet∆E (eV): 5.49Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3451 102a -0.2494 2.46
92a -7.0238 99a -0.8549 2.6
92a -7.0238 100a -0.6584 1.67
93a -6.7222 101a -0.3717 1.07
93a -6.7222 102a -0.2494 1.97
95a -6.6502 101a -0.3717 1.32
95a -6.6502 102a -0.2494 3.7
96a -6.4693 101a -0.3717 10.31
96a -6.4693 102a -0.2494 62.1
96a -6.4693 103a -0.1373 2.97

26 singlet∆E (eV): 5.55Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3451 98a -1.0638 15.69
91a -7.1522 99a -0.8549 26.97
91a -7.1522 100a -0.6584 5.21
92a -7.0238 99a -0.8549 21.33
92a -7.0238 100a -0.6584 19.84
95a -6.6502 101a -0.3717 1.05
96a -6.4693 102a -0.2494 2.5

27 singlet∆E (eV): 5.58Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7222 103a -0.1373 3.61
93a -6.7222 104a 0.0910 7.21
93a -6.7222 106a 0.3375 1.21
94a -6.6704 104a 0.0910 10.59
95a -6.6502 101a -0.3717 2.7
95a -6.6502 102a -0.2494 6.2
95a -6.6502 103a -0.1373 29.25
95a -6.6502 104a 0.0910 5.23
95a -6.6502 106a 0.3375 1.15
95a -6.6502 108a 0.6469 1.06

28 singlet∆E (eV): 5.60Osc. strength : 1.13E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7222 103a -0.1373 2.68
94a -6.6704 101a -0.3717 1.04
94a -6.6704 102a -0.2494 5.65
94a -6.6704 103a -0.1373 40.4
94a -6.6704 104a 0.0910 18.13
94a -6.6704 105a 0.2890 2.02
94a -6.6704 106a 0.3375 2.18
94a -6.6704 108a 0.6469 1.44
95a -6.6502 104a 0.0910 13.74
96a -6.4693 104a 0.0910 2.21

29 singlet∆E (eV): 5.62Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1522 99a -0.8549 1.35
92a -7.0238 99a -0.8549 2.84
92a -7.0238 100a -0.6584 7.39
93a -6.7222 103a -0.1373 1.71
95a -6.6502 103a -0.1373 2.79
95a -6.6502 104a 0.0910 2.93
96a -6.4693 103a -0.1373 2.72
97a -6.0407 104a 0.0910 1.28
97a -6.0407 105a 0.2890 25.36
97a -6.0407 106a 0.3375 39.14

30 singlet∆E (eV): 5.63Osc. strength : 2.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3451 98a -1.0638 6.76
91a -7.1522 99a -0.8549 5.96
91a -7.1522 100a -0.6584 4.93
92a -7.0238 99a -0.8549 13.49
92a -7.0238 100a -0.6584 43.73
93a -6.7222 100a -0.6584 1.33
95a -6.6502 101a -0.3717 1.62
96a -6.4693 102a -0.2494 1.04
97a -6.0407 105a 0.2890 2.12
97a -6.0407 106a 0.3375 6.78

31 singlet∆E (eV): 5.66Osc. strength : 6.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7222 101a -0.3717 1.42
93a -6.7222 102a -0.2494 2.61
93a -6.7222 103a -0.1373 10.09
93a -6.7222 104a 0.0910 1.05
94a -6.6704 104a 0.0910 1.19
95a -6.6502 103a -0.1373 1.79
95a -6.6502 104a 0.0910 2.27
96a -6.4693 103a -0.1373 30.91
96a -6.4693 106a 0.3375 1.47
97a -6.0407 104a 0.0910 6.68

32 singlet∆E (eV): 5.69Osc. strength : 1.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7222 101a -0.3717 1.2
94a -6.6704 100a -0.6584 22.51
94a -6.6704 101a -0.3717 49.68
94a -6.6704 102a -0.2494 6.64
95a -6.6502 100a -0.6584 1.9
95a -6.6502 101a -0.3717 11.46
95a -6.6502 102a -0.2494 1.2

33 singlet∆E (eV): 5.70Osc. strength : 8.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3451 98a -1.0638 14.38
90a -7.3451 99a -0.8549 1.37
91a -7.1522 98a -1.0638 1.49
91a -7.1522 99a -0.8549 17.26
91a -7.1522 100a -0.6584 3.64
92a -7.0238 99a -0.8549 1.04
92a -7.0238 103a -0.1373 1.13
95a -6.6502 101a -0.3717 1.97
96a -6.4693 103a -0.1373 8.06
96a -6.4693 104a 0.0910 2.86

34 singlet∆E (eV): 5.71Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3451 98a -1.0638 16.26
91a -7.1522 99a -0.8549 22.2
91a -7.1522 100a -0.6584 8.48
92a -7.0238 99a -0.8549 2.5
92a -7.0238 100a -0.6584 1.19
92a -7.0238 103a -0.1373 1.01
95a -6.6502 101a -0.3717 2.04
95a -6.6502 102a -0.2494 1
96a -6.4693 103a -0.1373 5.28
96a -6.4693 104a 0.0910 2.02

35 singlet∆E (eV): 5.73Osc. strength : 1.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1522 99a -0.8549 1.04
93a -6.7222 100a -0.6584 5.56
93a -6.7222 101a -0.3717 36.76
93a -6.7222 102a -0.2494 6.28
94a -6.6704 101a -0.3717 10.93
95a -6.6502 100a -0.6584 10.87
95a -6.6502 101a -0.3717 21.28

36 singlet∆E (eV): 5.77Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.1365 100a -0.6584 1.56
90a -7.3451 98a -1.0638 5.99
90a -7.3451 102a -0.2494 1.26
91a -7.1522 99a -0.8549 8.85
91a -7.1522 100a -0.6584 37.37
92a -7.0238 100a -0.6584 2.49
92a -7.0238 101a -0.3717 2.5
93a -6.7222 102a -0.2494 7.35
93a -6.7222 103a -0.1373 1.11
94a -6.6704 102a -0.2494 2.34

37 singlet∆E (eV): 5.78Osc. strength : 6.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.1365 100a -0.6584 2.35
90a -7.3451 98a -1.0638 1.12
90a -7.3451 99a -0.8549 3.13
91a -7.1522 99a -0.8549 2.05
91a -7.1522 100a -0.6584 14.68
91a -7.1522 102a -0.2494 1.38
92a -7.0238 100a -0.6584 1.23
92a -7.0238 101a -0.3717 1.39
92a -7.0238 102a -0.2494 4.43
93a -6.7222 101a -0.3717 8.92

38 singlet∆E (eV): 5.81Osc. strength : 2.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1522 102a -0.2494 2.97
91a -7.1522 103a -0.1373 1.1
92a -7.0238 101a -0.3717 2.03
92a -7.0238 102a -0.2494 2.98
92a -7.0238 103a -0.1373 3.28
93a -6.7222 103a -0.1373 11.54
93a -6.7222 105a 0.2890 1.3
93a -6.7222 106a 0.3375 2.21
94a -6.6704 103a -0.1373 3.26
95a -6.6502 102a -0.2494 4.07

39 singlet∆E (eV): 5.81Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3451 99a -0.8549 4.64
91a -7.1522 103a -0.1373 2.18
92a -7.0238 101a -0.3717 1.31
92a -7.0238 102a -0.2494 1.5
92a -7.0238 103a -0.1373 1.16
93a -6.7222 102a -0.2494 1.25
93a -6.7222 103a -0.1373 13.68
94a -6.6704 103a -0.1373 1.19
95a -6.6502 103a -0.1373 6.58
95a -6.6502 104a 0.0910 2.13

40 singlet∆E (eV): 5.82Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3451 99a -0.8549 74.28
91a -7.1522 98a -1.0638 6.67
92a -7.0238 98a -1.0638 2.08
92a -7.0238 102a -0.2494 1.12
95a -6.6502 102a -0.2494 1.16
96a -6.4693 104a 0.0910 2.32

41 singlet∆E (eV): 5.86Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.2077 98a -1.0638 3.14
88a -8.2077 101a -0.3717 4.34
88a -8.2077 102a -0.2494 1.36
89a -8.1365 98a -1.0638 1.71
89a -8.1365 100a -0.6584 20.46
89a -8.1365 101a -0.3717 2.32
89a -8.1365 102a -0.2494 1.21
91a -7.1522 100a -0.6584 7.91
91a -7.1522 101a -0.3717 7.25
92a -7.0238 101a -0.3717 33.77

42 singlet∆E (eV): 5.90Osc. strength : 9.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.2964 99a -0.8549 1.25
87a -8.2964 100a -0.6584 1.22
88a -8.2077 100a -0.6584 12.53
89a -8.1365 98a -1.0638 15.26
89a -8.1365 100a -0.6584 3.15
89a -8.1365 101a -0.3717 6.44
89a -8.1365 102a -0.2494 2.55
90a -7.3451 100a -0.6584 5.56
91a -7.1522 100a -0.6584 1.28
92a -7.0238 101a -0.3717 7.66

43 singlet∆E (eV): 5.91Osc. strength : 2.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.2077 98a -1.0638 1.99
88a -8.2077 100a -0.6584 3.89
88a -8.2077 101a -0.3717 2.09
89a -8.1365 100a -0.6584 3.26
92a -7.0238 102a -0.2494 2.81
93a -6.7222 102a -0.2494 2.29
94a -6.6704 101a -0.3717 4.24
94a -6.6704 102a -0.2494 20.49
94a -6.6704 103a -0.1373 2.37
95a -6.6502 102a -0.2494 24.46

44 singlet∆E (eV): 5.91Osc. strength : 6.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.2077 100a -0.6584 10.28
89a -8.1365 98a -1.0638 7.19
89a -8.1365 101a -0.3717 4.02
89a -8.1365 102a -0.2494 1.14
92a -7.0238 101a -0.3717 2.48
93a -6.7222 102a -0.2494 2.41
93a -6.7222 104a 0.0910 1.39
93a -6.7222 107a 0.5305 2.6
94a -6.6704 102a -0.2494 11.42
95a -6.6502 101a -0.3717 2.05

45 singlet∆E (eV): 5.93Osc. strength : 8.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.2077 98a -1.0638 2.48
88a -8.2077 100a -0.6584 4.08
88a -8.2077 101a -0.3717 2.16
89a -8.1365 100a -0.6584 3.37
91a -7.1522 101a -0.3717 1.54
92a -7.0238 101a -0.3717 7.63
93a -6.7222 102a -0.2494 15.35
94a -6.6704 101a -0.3717 4.43
94a -6.6704 102a -0.2494 31.92
94a -6.6704 103a -0.1373 4.13

46 singlet∆E (eV): 5.96Osc. strength : 1.61E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 98a -1.0638 4.64
87a -8.2964 99a -0.8549 4.18
88a -8.2077 100a -0.6584 8.41
88a -8.2077 101a -0.3717 1.19
89a -8.1365 101a -0.3717 2.28
90a -7.3451 100a -0.6584 34.41
91a -7.1522 102a -0.2494 1.23
92a -7.0238 101a -0.3717 4.51
92a -7.0238 102a -0.2494 17.15
93a -6.7222 102a -0.2494 1.18

47 singlet∆E (eV): 5.97Osc. strength : 9.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.2077 98a -1.0638 4.15
88a -8.2077 101a -0.3717 2.53
89a -8.1365 100a -0.6584 9.52
90a -7.3451 100a -0.6584 11.98
91a -7.1522 100a -0.6584 1.01
91a -7.1522 101a -0.3717 3.39
92a -7.0238 101a -0.3717 8.65
93a -6.7222 101a -0.3717 2.97
93a -6.7222 102a -0.2494 21.49
93a -6.7222 103a -0.1373 5.52

48 singlet∆E (eV): 5.97Osc. strength : 2.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.2077 100a -0.6584 1.03
92a -7.0238 101a -0.3717 1.45
92a -7.0238 103a -0.1373 1.34
93a -6.7222 101a -0.3717 1.04
93a -6.7222 102a -0.2494 6.29
93a -6.7222 103a -0.1373 2.23
93a -6.7222 104a 0.0910 8.21
93a -6.7222 105a 0.2890 1.92
93a -6.7222 106a 0.3375 2.46
93a -6.7222 107a 0.5305 6.37

49 singlet∆E (eV): 6.00Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3451 100a -0.6584 4.29
90a -7.3451 103a -0.1373 1.56
92a -7.0238 101a -0.3717 1.34
92a -7.0238 102a -0.2494 2.78
93a -6.7222 102a -0.2494 2.07
93a -6.7222 103a -0.1373 2.22
96a -6.4693 104a 0.0910 7.62
96a -6.4693 105a 0.2890 5.09
96a -6.4693 106a 0.3375 17.7
97a -6.0407 107a 0.5305 11.44

50 singlet∆E (eV): 6.02Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 98a -1.0638 1.16
87a -8.2964 99a -0.8549 1.58
88a -8.2077 98a -1.0638 1.78
89a -8.1365 100a -0.6584 1.74
90a -7.3451 100a -0.6584 13.32
91a -7.1522 102a -0.2494 4.2
92a -7.0238 101a -0.3717 1.78
92a -7.0238 102a -0.2494 23.53
93a -6.7222 102a -0.2494 6.48
93a -6.7222 103a -0.1373 2.15

51 singlet∆E (eV): 6.08Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.2077 98a -1.0638 1
89a -8.1365 98a -1.0638 2.33
89a -8.1365 99a -0.8549 2.43
90a -7.3451 103a -0.1373 5.53
91a -7.1522 104a 0.0910 3.53
92a -7.0238 104a 0.0910 2.69
93a -6.7222 106a 0.3375 1.45
96a -6.4693 104a 0.0910 8.47
96a -6.4693 105a 0.2890 1.56
96a -6.4693 106a 0.3375 4.48

52 singlet∆E (eV): 6.08Osc. strength : 3.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.2077 98a -1.0638 3.3
88a -8.2077 99a -0.8549 5.28
88a -8.2077 100a -0.6584 4.03
89a -8.1365 98a -1.0638 29.2
89a -8.1365 99a -0.8549 18.54
89a -8.1365 100a -0.6584 4.85
89a -8.1365 101a -0.3717 5.4
89a -8.1365 102a -0.2494 1.6
90a -7.3451 100a -0.6584 3.9
91a -7.1522 101a -0.3717 6.56

53 singlet∆E (eV): 6.10Osc. strength : 2.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 98a -1.0638 2.11
87a -8.2964 99a -0.8549 1.66
88a -8.2077 98a -1.0638 9.14
89a -8.1365 98a -1.0638 1.09
89a -8.1365 99a -0.8549 8.03
89a -8.1365 100a -0.6584 1.16
90a -7.3451 100a -0.6584 3.36
91a -7.1522 101a -0.3717 49.02
91a -7.1522 102a -0.2494 2.15
92a -7.0238 101a -0.3717 9.8

54 singlet∆E (eV): 6.11Osc. strength : 9.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.2077 98a -1.0638 7.17
88a -8.2077 99a -0.8549 3.54
88a -8.2077 100a -0.6584 1.63
89a -8.1365 98a -1.0638 2.54
89a -8.1365 99a -0.8549 1.56
90a -7.3451 103a -0.1373 1.03
92a -7.0238 103a -0.1373 3.13
93a -6.7222 103a -0.1373 2.76
93a -6.7222 106a 0.3375 1.32
94a -6.6704 103a -0.1373 1.74

55 singlet∆E (eV): 6.12Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 98a -1.0638 2.93
87a -8.2964 98a -1.0638 1.23
88a -8.2077 98a -1.0638 19.8
88a -8.2077 99a -0.8549 11.35
88a -8.2077 100a -0.6584 3.05
88a -8.2077 101a -0.3717 1.93
89a -8.1365 98a -1.0638 5.75
89a -8.1365 99a -0.8549 5.02
89a -8.1365 100a -0.6584 1.93
91a -7.1522 101a -0.3717 14.44

56 singlet∆E (eV): 6.13Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.2077 98a -1.0638 3.53
88a -8.2077 99a -0.8549 1.75
90a -7.3451 103a -0.1373 2.97
91a -7.1522 104a 0.0910 1.5
92a -7.0238 102a -0.2494 3.71
92a -7.0238 103a -0.1373 22.32
92a -7.0238 104a 0.0910 1.81
92a -7.0238 107a 0.5305 1.2
93a -6.7222 104a 0.0910 2.15
96a -6.4693 105a 0.2890 1.42

57 singlet∆E (eV): 6.17Osc. strength : 3.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1522 103a -0.1373 4.64
92a -7.0238 103a -0.1373 16.76
92a -7.0238 105a 0.2890 1.84
93a -6.7222 105a 0.2890 2.72
93a -6.7222 107a 0.5305 2.03
94a -6.6704 104a 0.0910 8.9
95a -6.6502 103a -0.1373 9.36
95a -6.6502 104a 0.0910 6.67
95a -6.6502 105a 0.2890 1.12
96a -6.4693 105a 0.2890 2.9

58 singlet∆E (eV): 6.17Osc. strength : 3.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1522 102a -0.2494 1.54
91a -7.1522 103a -0.1373 3.78
92a -7.0238 102a -0.2494 1.62
93a -6.7222 103a -0.1373 1.86
93a -6.7222 105a 0.2890 1.34
95a -6.6502 104a 0.0910 2.3
95a -6.6502 105a 0.2890 1.43
96a -6.4693 104a 0.0910 3.35
96a -6.4693 105a 0.2890 1.57
96a -6.4693 107a 0.5305 1.7

59 singlet∆E (eV): 6.19Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.2964 98a -1.0638 2.49
90a -7.3451 101a -0.3717 2.36
92a -7.0238 103a -0.1373 3.23
94a -6.6704 102a -0.2494 1.13
94a -6.6704 103a -0.1373 28.74
94a -6.6704 104a 0.0910 21.27
94a -6.6704 106a 0.3375 1.38
94a -6.6704 108a 0.6469 3.63
94a -6.6704 109a 0.7690 1.76
94a -6.6704 110a 0.8159 1.59

60 singlet∆E (eV): 6.20Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1522 102a -0.2494 2.04
91a -7.1522 103a -0.1373 3.55
93a -6.7222 103a -0.1373 1.84
94a -6.6704 103a -0.1373 1.53
95a -6.6502 104a 0.0910 4.57
96a -6.4693 106a 0.3375 3.62
96a -6.4693 110a 0.8159 3.28
96a -6.4693 111a 0.9354 2.02
97a -6.0407 107a 0.5305 1.67
97a -6.0407 110a 0.8159 6.58

61 singlet∆E (eV): 6.20Osc. strength : 9.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1522 102a -0.2494 3.56
91a -7.1522 103a -0.1373 3.95
92a -7.0238 102a -0.2494 6.15
92a -7.0238 103a -0.1373 2.41
93a -6.7222 104a 0.0910 1.94
94a -6.6704 103a -0.1373 1.09
96a -6.4693 105a 0.2890 10.82
96a -6.4693 106a 0.3375 10.12
96a -6.4693 109a 0.7690 1.1
96a -6.4693 112a 0.9455 2

62 singlet∆E (eV): 6.21Osc. strength : 3.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 99a -0.8549 3.29
87a -8.2964 98a -1.0638 14.99
88a -8.2077 98a -1.0638 3.89
90a -7.3451 101a -0.3717 55.34
90a -7.3451 102a -0.2494 3.66
91a -7.1522 100a -0.6584 1.87
94a -6.6704 103a -0.1373 2.29
94a -6.6704 104a 0.0910 3.26
96a -6.4693 101a -0.3717 1.71

63 singlet∆E (eV): 6.22Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1522 103a -0.1373 5.84
92a -7.0238 103a -0.1373 2.59
92a -7.0238 105a 0.2890 1.14
92a -7.0238 106a 0.3375 1.01
93a -6.7222 103a -0.1373 21.12
93a -6.7222 104a 0.0910 4.51
93a -6.7222 105a 0.2890 2.85
93a -6.7222 108a 0.6469 1.86
94a -6.6704 104a 0.0910 2.46
95a -6.6502 103a -0.1373 6.74

64 singlet∆E (eV): 6.23Osc. strength : 4.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1522 102a -0.2494 10.02
92a -7.0238 102a -0.2494 5.06
93a -6.7222 104a 0.0910 5.77
94a -6.6704 103a -0.1373 1.18
95a -6.6502 103a -0.1373 1.32
95a -6.6502 106a 0.3375 1.24
96a -6.4693 104a 0.0910 1.31
96a -6.4693 105a 0.2890 3.17
96a -6.4693 106a 0.3375 1.77
96a -6.4693 107a 0.5305 3.06

65 singlet∆E (eV): 6.24Osc. strength : 2.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3451 102a -0.2494 1.1
90a -7.3451 103a -0.1373 3.32
90a -7.3451 104a 0.0910 1.12
91a -7.1522 102a -0.2494 13.79
91a -7.1522 107a 0.5305 1.69
92a -7.0238 102a -0.2494 1.53
92a -7.0238 103a -0.1373 3.8
92a -7.0238 104a 0.0910 3.88
92a -7.0238 107a 0.5305 2.32
93a -6.7222 104a 0.0910 19.36

66 singlet∆E (eV): 6.27Osc. strength : 1.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.2964 98a -1.0638 1.53
91a -7.1522 101a -0.3717 1.61
91a -7.1522 102a -0.2494 23.91
92a -7.0238 102a -0.2494 2.09
93a -6.7222 105a 0.2890 1.15
94a -6.6704 105a 0.2890 2.8
95a -6.6502 105a 0.2890 1.03
96a -6.4693 105a 0.2890 5.38
96a -6.4693 106a 0.3375 6.15
97a -6.0407 109a 0.7690 5.81

67 singlet∆E (eV): 6.28Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3451 102a -0.2494 9.24
90a -7.3451 103a -0.1373 11.45
91a -7.1522 103a -0.1373 1.19
91a -7.1522 104a 0.0910 9.58
92a -7.0238 104a 0.0910 4.24
92a -7.0238 107a 0.5305 3.1
93a -6.7222 104a 0.0910 10.18
93a -6.7222 106a 0.3375 1.7
93a -6.7222 107a 0.5305 1.39
94a -6.6704 104a 0.0910 1.28

68 singlet∆E (eV): 6.28Osc. strength : 5.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3451 104a 0.0910 2.49
91a -7.1522 102a -0.2494 9.83
91a -7.1522 103a -0.1373 22.54
92a -7.0238 102a -0.2494 3.32
92a -7.0238 103a -0.1373 6.61
92a -7.0238 104a 0.0910 1.18
92a -7.0238 106a 0.3375 2.51
93a -6.7222 105a 0.2890 1.99
96a -6.4693 104a 0.0910 3.35
96a -6.4693 106a 0.3375 1.91

69 singlet∆E (eV): 6.30Osc. strength : 2.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3451 104a 0.0910 1.92
91a -7.1522 103a -0.1373 14.25
91a -7.1522 107a 0.5305 5.73
92a -7.0238 103a -0.1373 3.24
92a -7.0238 104a 0.0910 9.38
92a -7.0238 107a 0.5305 11.35
92a -7.0238 118a 1.5209 1.16
93a -6.7222 104a 0.0910 4.68
93a -6.7222 106a 0.3375 2.59
93a -6.7222 107a 0.5305 1.7

70 singlet∆E (eV): 6.32Osc. strength : 4.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.0238 107a 0.5305 1.1
93a -6.7222 104a 0.0910 2.21
94a -6.6704 104a 0.0910 3.49
94a -6.6704 105a 0.2890 6.18
94a -6.6704 106a 0.3375 1.03
94a -6.6704 107a 0.5305 1.66
94a -6.6704 108a 0.6469 9.54
94a -6.6704 110a 0.8159 3.59
94a -6.6704 111a 0.9354 1.08
94a -6.6704 112a 0.9455 6.17

71 singlet∆E (eV): 6.33Osc. strength : 1.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7222 104a 0.0910 2.14
93a -6.7222 105a 0.2890 1.34
93a -6.7222 108a 0.6469 1.02
93a -6.7222 110a 0.8159 1.72
93a -6.7222 111a 0.9354 1.41
94a -6.6704 104a 0.0910 4.56
94a -6.6704 105a 0.2890 17.77
94a -6.6704 106a 0.3375 5.44
94a -6.6704 108a 0.6469 1.41
94a -6.6704 110a 0.8159 3.22

72 singlet∆E (eV): 6.36Osc. strength : 8.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.2964 98a -1.0638 1.78
90a -7.3451 103a -0.1373 1.05
91a -7.1522 104a 0.0910 2.3
91a -7.1522 107a 0.5305 1.76
92a -7.0238 104a 0.0910 1.06
92a -7.0238 105a 0.2890 2.08
92a -7.0238 107a 0.5305 3.27
93a -6.7222 104a 0.0910 1.32
93a -6.7222 107a 0.5305 3.86
94a -6.6704 104a 0.0910 1.21

73 singlet∆E (eV): 6.36Osc. strength : 3.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1522 102a -0.2494 1.02
93a -6.7222 104a 0.0910 7.88
93a -6.7222 106a 0.3375 3.14
93a -6.7222 108a 0.6469 1.22
93a -6.7222 110a 0.8159 2.95
93a -6.7222 111a 0.9354 4.56
93a -6.7222 112a 0.9455 3.32
93a -6.7222 114a 1.0744 3.78
94a -6.6704 105a 0.2890 1.46
94a -6.6704 111a 0.9354 1.78

74 singlet∆E (eV): 6.38Osc. strength : 5.05E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.2964 98a -1.0638 4.43
90a -7.3451 101a -0.3717 8.72
90a -7.3451 102a -0.2494 11.6
93a -6.7222 105a 0.2890 1.77
93a -6.7222 106a 0.3375 1.61
93a -6.7222 107a 0.5305 1.88
94a -6.6704 104a 0.0910 2.38
94a -6.6704 105a 0.2890 8.06
94a -6.6704 106a 0.3375 18.18
94a -6.6704 109a 0.7690 4.36

75 singlet∆E (eV): 6.39Osc. strength : 4.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.2964 98a -1.0638 4.49
90a -7.3451 101a -0.3717 8.13
90a -7.3451 102a -0.2494 20.07
90a -7.3451 103a -0.1373 3.73
93a -6.7222 105a 0.2890 4.94
94a -6.6704 105a 0.2890 8.26
94a -6.6704 106a 0.3375 5.29
94a -6.6704 109a 0.7690 3.31
94a -6.6704 112a 0.9455 2.92
95a -6.6502 112a 0.9455 1.24

76 singlet∆E (eV): 6.39Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1522 102a -0.2494 2.33
92a -7.0238 107a 0.5305 1
93a -6.7222 105a 0.2890 12.03
93a -6.7222 106a 0.3375 24.83
94a -6.6704 105a 0.2890 1.64
94a -6.6704 112a 0.9455 1.34
95a -6.6502 106a 0.3375 13.13
95a -6.6502 107a 0.5305 3.88
96a -6.4693 106a 0.3375 1.52
96a -6.4693 113a 1.0031 2.05

77 singlet∆E (eV): 6.40Osc. strength : 6.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.2964 98a -1.0638 3.59
90a -7.3451 101a -0.3717 4.02
90a -7.3451 102a -0.2494 6.26
90a -7.3451 103a -0.1373 2.98
91a -7.1522 103a -0.1373 2.94
91a -7.1522 104a 0.0910 1.63
92a -7.0238 105a 0.2890 1.35
93a -6.7222 105a 0.2890 32.49
93a -6.7222 107a 0.5305 3.87
95a -6.6502 105a 0.2890 1.13

78 singlet∆E (eV): 6.42Osc. strength : 2.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.2964 98a -1.0638 18.23
88a -8.2077 98a -1.0638 3.54
89a -8.1365 99a -0.8549 4.62
90a -7.3451 101a -0.3717 3.18
90a -7.3451 102a -0.2494 33.93
90a -7.3451 103a -0.1373 3.4
95a -6.6502 106a 0.3375 1.04
95a -6.6502 107a 0.5305 1.54
96a -6.4693 107a 0.5305 2.35
96a -6.4693 108a 0.6469 2.57

79 singlet∆E (eV): 6.46Osc. strength : 2.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1522 105a 0.2890 1.35
92a -7.0238 106a 0.3375 1.26
93a -6.7222 107a 0.5305 4.18
94a -6.6704 104a 0.0910 2.6
94a -6.6704 105a 0.2890 8.48
94a -6.6704 106a 0.3375 8.23
94a -6.6704 112a 0.9455 3.11
94a -6.6704 114a 1.0744 1.46
95a -6.6502 105a 0.2890 7.22
95a -6.6502 106a 0.3375 16.16

80 singlet∆E (eV): 6.47Osc. strength : 6.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.2964 98a -1.0638 3.42
88a -8.2077 98a -1.0638 1.6
89a -8.1365 99a -0.8549 2.08
90a -7.3451 101a -0.3717 1.68
93a -6.7222 107a 0.5305 3.3
94a -6.6704 104a 0.0910 1.58
94a -6.6704 105a 0.2890 8.89
94a -6.6704 106a 0.3375 26.54
94a -6.6704 108a 0.6469 1.3
94a -6.6704 112a 0.9455 2.25

81 singlet∆E (eV): 6.49Osc. strength : 8.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7222 104a 0.0910 1.23
93a -6.7222 105a 0.2890 2.74
93a -6.7222 106a 0.3375 25.99
93a -6.7222 107a 0.5305 3.2
93a -6.7222 109a 0.7690 1.34
93a -6.7222 111a 0.9354 1.77
94a -6.6704 105a 0.2890 2.71
94a -6.6704 106a 0.3375 5.69
94a -6.6704 107a 0.5305 1.56
95a -6.6502 104a 0.0910 1.82

82 singlet∆E (eV): 6.52Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 98a -1.0638 1.34
87a -8.2964 99a -0.8549 1.35
88a -8.2077 98a -1.0638 2.2
89a -8.1365 99a -0.8549 5.58
90a -7.3451 103a -0.1373 1.58
91a -7.1522 103a -0.1373 1.04
92a -7.0238 104a 0.0910 7.83
92a -7.0238 106a 0.3375 1.64
93a -6.7222 107a 0.5305 5.19
93a -6.7222 109a 0.7690 1.07

83 singlet∆E (eV): 6.53Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.2964 98a -1.0638 12.74
88a -8.2077 98a -1.0638 6.57
88a -8.2077 99a -0.8549 8.1
89a -8.1365 98a -1.0638 16.57
89a -8.1365 99a -0.8549 38.99
89a -8.1365 101a -0.3717 1.92
96a -6.4693 108a 0.6469 3.01

84 singlet∆E (eV): 6.54Osc. strength : 3.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3451 103a -0.1373 4.32
92a -7.0238 105a 0.2890 1.88
92a -7.0238 106a 0.3375 1.37
93a -6.7222 107a 0.5305 1.41
93a -6.7222 108a 0.6469 3
95a -6.6502 107a 0.5305 1.45
95a -6.6502 108a 0.6469 1.02
96a -6.4693 107a 0.5305 5.17
96a -6.4693 108a 0.6469 16.3
96a -6.4693 109a 0.7690 18.22

85 singlet∆E (eV): 6.57Osc. strength : 4.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.2077 98a -1.0638 4.02
88a -8.2077 99a -0.8549 21.48
89a -8.1365 98a -1.0638 2.69
89a -8.1365 99a -0.8549 1.1
90a -7.3451 103a -0.1373 2
91a -7.1522 103a -0.1373 1.19
91a -7.1522 104a 0.0910 1.81
91a -7.1522 105a 0.2890 2.84
91a -7.1522 106a 0.3375 2.57
92a -7.0238 103a -0.1373 1.95

86 singlet∆E (eV): 6.58Osc. strength : 7.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.2964 98a -1.0638 6.04
87a -8.2964 99a -0.8549 3.71
88a -8.2077 98a -1.0638 6.62
88a -8.2077 99a -0.8549 35.61
88a -8.2077 101a -0.3717 1.16
89a -8.1365 98a -1.0638 4.25
89a -8.1365 99a -0.8549 2.12
89a -8.1365 101a -0.3717 1.16
90a -7.3451 103a -0.1373 1.43
91a -7.1522 103a -0.1373 1.22

87 singlet∆E (eV): 6.59Osc. strength : 2.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.2964 98a -1.0638 1.43
88a -8.2077 99a -0.8549 1.47
90a -7.3451 103a -0.1373 6.29
91a -7.1522 104a 0.0910 4.27
92a -7.0238 104a 0.0910 16.24
92a -7.0238 105a 0.2890 4.24
93a -6.7222 107a 0.5305 1.13
96a -6.4693 107a 0.5305 2.79
96a -6.4693 111a 0.9354 1.27
96a -6.4693 113a 1.0031 1.29

88 singlet∆E (eV): 6.63Osc. strength : 1.00E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 98a -1.0638 1.74
87a -8.2964 99a -0.8549 2.54
90a -7.3451 103a -0.1373 14.31
91a -7.1522 103a -0.1373 3.25
91a -7.1522 104a 0.0910 3.81
91a -7.1522 105a 0.2890 2.39
92a -7.0238 103a -0.1373 3.11
92a -7.0238 104a 0.0910 2.38
92a -7.0238 105a 0.2890 8.57
92a -7.0238 106a 0.3375 7.73

89 singlet∆E (eV): 6.65Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.2964 99a -0.8549 1.18
90a -7.3451 103a -0.1373 3.17
90a -7.3451 104a 0.0910 1.43
91a -7.1522 105a 0.2890 1.3
92a -7.0238 104a 0.0910 3.19
92a -7.0238 105a 0.2890 3.92
92a -7.0238 106a 0.3375 8.68
93a -6.7222 105a 0.2890 3.02
96a -6.4693 108a 0.6469 1.25
96a -6.4693 109a 0.7690 1.68

90 singlet∆E (eV): 6.65Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1522 103a -0.1373 2.22
91a -7.1522 107a 0.5305 1.73
92a -7.0238 103a -0.1373 1.32
92a -7.0238 104a 0.0910 14.1
92a -7.0238 105a 0.2890 5.64
92a -7.0238 107a 0.5305 6.13
92a -7.0238 114a 1.0744 1.22
93a -6.7222 108a 0.6469 3.41
93a -6.7222 110a 0.8159 1.73
94a -6.6704 105a 0.2890 1.45

91 singlet∆E (eV): 6.67Osc. strength : 1.85E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 98a -1.0638 3.52
87a -8.2964 99a -0.8549 5.56
87a -8.2964 100a -0.6584 2.31
90a -7.3451 100a -0.6584 1.11
91a -7.1522 106a 0.3375 1.32
92a -7.0238 104a 0.0910 2.6
92a -7.0238 105a 0.2890 3.3
92a -7.0238 106a 0.3375 4.51
93a -6.7222 105a 0.2890 4.18
93a -6.7222 106a 0.3375 1.48

92 singlet∆E (eV): 6.68Osc. strength : 7.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1522 105a 0.2890 1.34
91a -7.1522 106a 0.3375 2.67
92a -7.0238 105a 0.2890 22.27
92a -7.0238 106a 0.3375 26.33
92a -7.0238 110a 0.8159 1.58
93a -6.7222 106a 0.3375 1.08
93a -6.7222 110a 0.8159 1.86
95a -6.6502 105a 0.2890 1.5
95a -6.6502 107a 0.5305 1.85
96a -6.4693 108a 0.6469 2

93 singlet∆E (eV): 6.70Osc. strength : 1.77E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 98a -1.0638 2.67
87a -8.2964 99a -0.8549 5.72
87a -8.2964 100a -0.6584 2.89
90a -7.3451 103a -0.1373 8.38
91a -7.1522 103a -0.1373 1.82
91a -7.1522 104a 0.0910 14.39
91a -7.1522 106a 0.3375 1.39
92a -7.0238 106a 0.3375 1.38
93a -6.7222 105a 0.2890 3.33
93a -6.7222 107a 0.5305 5.83

94 singlet∆E (eV): 6.70Osc. strength : 2.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3451 103a -0.1373 1.2
91a -7.1522 104a 0.0910 11.05
92a -7.0238 107a 0.5305 2.02
93a -6.7222 107a 0.5305 1.06
93a -6.7222 108a 0.6469 12
93a -6.7222 109a 0.7690 1.06
93a -6.7222 111a 0.9354 5.71
94a -6.6704 108a 0.6469 4.38
94a -6.6704 111a 0.9354 1.32
95a -6.6502 108a 0.6469 14.05

95 singlet∆E (eV): 6.71Osc. strength : 3.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3451 103a -0.1373 5.44
90a -7.3451 106a 0.3375 1.25
91a -7.1522 104a 0.0910 13.61
92a -7.0238 105a 0.2890 2.43
93a -6.7222 105a 0.2890 2.55
93a -6.7222 106a 0.3375 1.09
93a -6.7222 107a 0.5305 13.9
95a -6.6502 105a 0.2890 1.37
95a -6.6502 107a 0.5305 1.27
96a -6.4693 109a 0.7690 17.97

96 singlet∆E (eV): 6.71Osc. strength : 3.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.2964 100a -0.6584 3.44
91a -7.1522 107a 0.5305 1.16
91a -7.1522 110a 0.8159 1.07
92a -7.0238 106a 0.3375 1.23
92a -7.0238 108a 0.6469 1.04
93a -6.7222 107a 0.5305 1.16
93a -6.7222 108a 0.6469 1.67
94a -6.6704 105a 0.2890 1.96
94a -6.6704 108a 0.6469 1.95
94a -6.6704 109a 0.7690 2.81

97 singlet∆E (eV): 6.73Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1522 104a 0.0910 2.2
94a -6.6704 104a 0.0910 1.65
94a -6.6704 105a 0.2890 7
94a -6.6704 106a 0.3375 4.85
94a -6.6704 107a 0.5305 9.03
94a -6.6704 108a 0.6469 22.49
94a -6.6704 109a 0.7690 3.92
94a -6.6704 112a 0.9455 2.88
94a -6.6704 113a 1.0031 1.91
94a -6.6704 115a 1.2533 1.08

98 singlet∆E (eV): 6.74Osc. strength : 1.28E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 98a -1.0638 1.57
87a -8.2964 99a -0.8549 9.27
87a -8.2964 100a -0.6584 7.67
90a -7.3451 100a -0.6584 1.14
90a -7.3451 104a 0.0910 14.63
91a -7.1522 103a -0.1373 5.08
91a -7.1522 108a 0.6469 1.24
92a -7.0238 105a 0.2890 1.91
92a -7.0238 108a 0.6469 1.95
93a -6.7222 110a 0.8159 1.59

99 singlet∆E (eV): 6.76Osc. strength : 6.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 98a -1.0638 3.5
90a -7.3451 104a 0.0910 1.35
91a -7.1522 105a 0.2890 8.38
91a -7.1522 106a 0.3375 5.6
91a -7.1522 112a 0.9455 1.26
92a -7.0238 112a 0.9455 2
93a -6.7222 106a 0.3375 1.5
93a -6.7222 112a 0.9455 2.16
95a -6.6502 106a 0.3375 1.76
95a -6.6502 109a 0.7690 8.16

100 singlet∆E (eV): 6.77Osc. strength : 5.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.2964 99a -0.8549 1.69
87a -8.2964 100a -0.6584 1.69
90a -7.3451 103a -0.1373 2.98
90a -7.3451 104a 0.0910 23.64
91a -7.1522 103a -0.1373 1.11
91a -7.1522 104a 0.0910 8.69
91a -7.1522 105a 0.2890 2.28
91a -7.1522 106a 0.3375 4.99
91a -7.1522 107a 0.5305 2.83
92a -7.0238 103a -0.1373 3.09

101 singlet∆E (eV): 6.77Osc. strength : 4.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 98a -1.0638 10.71
87a -8.2964 99a -0.8549 6.16
87a -8.2964 100a -0.6584 6.48
88a -8.2077 100a -0.6584 3.06
89a -8.1365 101a -0.3717 2.33
90a -7.3451 104a 0.0910 1.08
91a -7.1522 105a 0.2890 8.14
91a -7.1522 106a 0.3375 3.68
91a -7.1522 112a 0.9455 1.02
92a -7.0238 114a 1.0744 1.09

102 singlet∆E (eV): 6.79Osc. strength : 1.08E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 98a -1.0638 25.73
87a -8.2964 99a -0.8549 6.22
87a -8.2964 100a -0.6584 3
88a -8.2077 100a -0.6584 3.72
89a -8.1365 101a -0.3717 4.16
90a -7.3451 104a 0.0910 3.29
90a -7.3451 108a 0.6469 1.06
91a -7.1522 105a 0.2890 13
91a -7.1522 106a 0.3375 7.15
93a -6.7222 110a 0.8159 1.47

103 singlet∆E (eV): 6.79Osc. strength : 4.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 98a -1.0638 3.02
90a -7.3451 105a 0.2890 1.98
93a -6.7222 107a 0.5305 4.48
93a -6.7222 108a 0.6469 1.77
93a -6.7222 109a 0.7690 1.04
93a -6.7222 111a 0.9354 4.89
94a -6.6704 104a 0.0910 1.45
94a -6.6704 109a 0.7690 3.12
94a -6.6704 110a 0.8159 6.44
94a -6.6704 111a 0.9354 4.28

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 98a -1.0638 5.15
87a -8.2964 99a -0.8549 4.48
90a -7.3451 105a 0.2890 2.73
90a -7.3451 106a 0.3375 1.68
91a -7.1522 106a 0.3375 2.16
93a -6.7222 108a 0.6469 4.33
94a -6.6704 104a 0.0910 1.25
94a -6.6704 107a 0.5305 1.13
94a -6.6704 109a 0.7690 8.25
94a -6.6704 110a 0.8159 4.98

105 singlet∆E (eV): 6.81Osc. strength : 2.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3451 104a 0.0910 1.64
93a -6.7222 106a 0.3375 1.55
93a -6.7222 108a 0.6469 11.14
93a -6.7222 111a 0.9354 2.04
93a -6.7222 113a 1.0031 1.08
94a -6.6704 105a 0.2890 1.16
94a -6.6704 107a 0.5305 21.99
94a -6.6704 109a 0.7690 3.55
94a -6.6704 110a 0.8159 5.41
95a -6.6502 104a 0.0910 1.41

106 singlet∆E (eV): 6.81Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.2964 99a -0.8549 1.92
91a -7.1522 105a 0.2890 7.42
91a -7.1522 106a 0.3375 5.21
93a -6.7222 106a 0.3375 3.24
93a -6.7222 107a 0.5305 1.6
93a -6.7222 109a 0.7690 5.73
93a -6.7222 110a 0.8159 1.94
94a -6.6704 107a 0.5305 2.87
94a -6.6704 109a 0.7690 3.23
95a -6.6502 106a 0.3375 2.45

107 singlet∆E (eV): 6.82Osc. strength : 2.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1522 105a 0.2890 1.02
93a -6.7222 108a 0.6469 2.44
94a -6.6704 107a 0.5305 38.05
94a -6.6704 108a 0.6469 18.23
94a -6.6704 109a 0.7690 5.16
94a -6.6704 110a 0.8159 1.1
94a -6.6704 111a 0.9354 2.39
94a -6.6704 113a 1.0031 3.83
95a -6.6502 107a 0.5305 8.3

108 singlet∆E (eV): 6.83Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 98a -1.0638 9.96
87a -8.2964 99a -0.8549 5.07
88a -8.2077 99a -0.8549 2.27
88a -8.2077 100a -0.6584 14.54
89a -8.1365 100a -0.6584 12.84
89a -8.1365 101a -0.3717 31.46
89a -8.1365 102a -0.2494 3.35
94a -6.6704 109a 0.7690 1.58
95a -6.6502 109a 0.7690 3.19
96a -6.4693 114a 1.0744 1.27

109 singlet∆E (eV): 6.83Osc. strength : 5.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.2077 100a -0.6584 1.47
89a -8.1365 100a -0.6584 2.68
89a -8.1365 101a -0.3717 4.8
90a -7.3451 104a 0.0910 6.77
90a -7.3451 105a 0.2890 1.57
91a -7.1522 105a 0.2890 2.12
94a -6.6704 109a 0.7690 1.02
95a -6.6502 109a 0.7690 3.07
95a -6.6502 110a 0.8159 1.19
96a -6.4693 110a 0.8159 3.63

110 singlet∆E (eV): 6.84Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3451 104a 0.0910 2.8
90a -7.3451 105a 0.2890 5.55
90a -7.3451 106a 0.3375 3.35
91a -7.1522 105a 0.2890 2.96
91a -7.1522 109a 0.7690 1.23
92a -7.0238 107a 0.5305 2.28
93a -6.7222 106a 0.3375 1.15
93a -6.7222 107a 0.5305 2.18
93a -6.7222 108a 0.6469 10.42
93a -6.7222 110a 0.8159 4.29

111 singlet∆E (eV): 6.87Osc. strength : 2.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 98a -1.0638 1.77
87a -8.2964 99a -0.8549 3.88
87a -8.2964 100a -0.6584 2.02
87a -8.2964 101a -0.3717 1.89
88a -8.2077 99a -0.8549 1.19
88a -8.2077 100a -0.6584 9.91
88a -8.2077 101a -0.3717 46.61
89a -8.1365 100a -0.6584 14.79
89a -8.1365 102a -0.2494 1.41
90a -7.3451 105a 0.2890 1.55

112 singlet∆E (eV): 6.87Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.2077 101a -0.3717 3.02
90a -7.3451 104a 0.0910 3.85
90a -7.3451 105a 0.2890 7.88
90a -7.3451 106a 0.3375 3.58
91a -7.1522 107a 0.5305 2.25
91a -7.1522 108a 0.6469 2
92a -7.0238 108a 0.6469 3.66
93a -6.7222 108a 0.6469 4.86
93a -6.7222 110a 0.8159 2.18
93a -6.7222 114a 1.0744 1.94

113 singlet∆E (eV): 6.87Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 99a -0.8549 1.16
88a -8.2077 101a -0.3717 1.3
90a -7.3451 105a 0.2890 1.49
93a -6.7222 109a 0.7690 1.15
94a -6.6704 104a 0.0910 1
94a -6.6704 106a 0.3375 2.14
94a -6.6704 107a 0.5305 1.32
94a -6.6704 109a 0.7690 9.51
94a -6.6704 110a 0.8159 6.95
94a -6.6704 111a 0.9354 17.58

114 singlet∆E (eV): 6.89Osc. strength : 4.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.2964 99a -0.8549 2.6
87a -8.2964 100a -0.6584 8.47
88a -8.2077 101a -0.3717 4.11
89a -8.1365 101a -0.3717 1.1
90a -7.3451 105a 0.2890 3.06
91a -7.1522 106a 0.3375 1.61
92a -7.0238 106a 0.3375 1.6
92a -7.0238 107a 0.5305 1.16
93a -6.7222 107a 0.5305 1.21
93a -6.7222 108a 0.6469 5.27

115 singlet∆E (eV): 6.90Osc. strength : 3.11E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.2964 99a -0.8549 13.88
87a -8.2964 100a -0.6584 19.52
88a -8.2077 101a -0.3717 1.77
89a -8.1365 101a -0.3717 1.91
90a -7.3451 100a -0.6584 1.84
90a -7.3451 104a 0.0910 1.94
91a -7.1522 105a 0.2890 3.3
91a -7.1522 106a 0.3375 6.41
92a -7.0238 105a 0.2890 1.82
92a -7.0238 106a 0.3375 1.5

116 singlet∆E (eV): 6.91Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 99a -0.8549 2.28
87a -8.2964 99a -0.8549 1.53
87a -8.2964 100a -0.6584 20.44
90a -7.3451 104a 0.0910 7.5
90a -7.3451 105a 0.2890 1.81
91a -7.1522 105a 0.2890 9.29
91a -7.1522 106a 0.3375 21.39
92a -7.0238 105a 0.2890 3.12
92a -7.0238 106a 0.3375 6.75
95a -6.6502 113a 1.0031 1.79

117 singlet∆E (eV): 6.92Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 99a -0.8549 58.73
86a -8.4967 100a -0.6584 6.38
87a -8.2964 98a -1.0638 5.5
88a -8.2077 101a -0.3717 1.59
90a -7.3451 106a 0.3375 1
91a -7.1522 105a 0.2890 1.98
91a -7.1522 106a 0.3375 1.59
93a -6.7222 109a 0.7690 1.69
97a -6.0407 118a 1.5209 1.23

118 singlet∆E (eV): 6.94Osc. strength : 7.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 99a -0.8549 8.21
90a -7.3451 105a 0.2890 1.09
91a -7.1522 106a 0.3375 2.69
93a -6.7222 109a 0.7690 20.61
93a -6.7222 114a 1.0744 4.91
93a -6.7222 116a 1.2852 1.42
94a -6.6704 109a 0.7690 3.19
94a -6.6704 111a 0.9354 1.6
94a -6.6704 114a 1.0744 1.59
95a -6.6502 109a 0.7690 2.27

119 singlet∆E (eV): 6.95Osc. strength : 4.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.2964 100a -0.6584 1.09
93a -6.7222 108a 0.6469 5.36
93a -6.7222 111a 0.9354 2.26
93a -6.7222 119a 1.6475 1.13
94a -6.6704 110a 0.8159 1.47
94a -6.6704 111a 0.9354 1.85
94a -6.6704 113a 1.0031 3.8
94a -6.6704 119a 1.6475 1.01
95a -6.6502 106a 0.3375 1.11
95a -6.6502 108a 0.6469 1.81

120 singlet∆E (eV): 6.96Osc. strength : 6.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3451 106a 0.3375 1.89
90a -7.3451 107a 0.5305 1.06
91a -7.1522 105a 0.2890 1.95
91a -7.1522 106a 0.3375 3.68
91a -7.1522 107a 0.5305 2.05
92a -7.0238 106a 0.3375 1.34
92a -7.0238 107a 0.5305 1.19
93a -6.7222 108a 0.6469 1.07
93a -6.7222 109a 0.7690 1.64
93a -6.7222 110a 0.8159 7.72

121 singlet∆E (eV): 7.00Osc. strength : 4.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7222 111a 0.9354 1.94
93a -6.7222 113a 1.0031 4.96
94a -6.6704 106a 0.3375 3.76
94a -6.6704 108a 0.6469 2.46
94a -6.6704 109a 0.7690 5.96
94a -6.6704 110a 0.8159 6.83
94a -6.6704 111a 0.9354 3.39
94a -6.6704 112a 0.9455 3.86
94a -6.6704 113a 1.0031 28.93
94a -6.6704 114a 1.0744 7.25

122 singlet∆E (eV): 7.00Osc. strength : 8.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 99a -0.8549 3.07
86a -8.4967 100a -0.6584 10.8
87a -8.2964 101a -0.3717 1.48
88a -8.2077 102a -0.2494 5
89a -8.1365 102a -0.2494 1.13
90a -7.3451 105a 0.2890 1.66
90a -7.3451 106a 0.3375 2.75
93a -6.7222 108a 0.6469 1.07
93a -6.7222 109a 0.7690 1.47
93a -6.7222 111a 0.9354 3.34

123 singlet∆E (eV): 7.02Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 99a -0.8549 1.85
86a -8.4967 100a -0.6584 4.98
90a -7.3451 106a 0.3375 18.28
90a -7.3451 107a 0.5305 3.77
91a -7.1522 107a 0.5305 4.59
92a -7.0238 108a 0.6469 1.34
93a -6.7222 108a 0.6469 2.07
93a -6.7222 111a 0.9354 8.21
94a -6.6704 111a 0.9354 1.89
95a -6.6502 109a 0.7690 3.21

124 singlet∆E (eV): 7.03Osc. strength : 1.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.2964 102a -0.2494 1.52
88a -8.2077 100a -0.6584 1.45
88a -8.2077 102a -0.2494 37.55
88a -8.2077 103a -0.1373 1.06
89a -8.1365 101a -0.3717 1.08
89a -8.1365 102a -0.2494 17.83
93a -6.7222 109a 0.7690 1.18
95a -6.6502 110a 0.8159 3.56
95a -6.6502 114a 1.0744 1.27
96a -6.4693 112a 0.9455 2.4

125 singlet∆E (eV): 7.04Osc. strength : 5.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1522 108a 0.6469 3.43
91a -7.1522 110a 0.8159 1.5
91a -7.1522 111a 0.9354 1.63
91a -7.1522 112a 0.9455 1.13
92a -7.0238 108a 0.6469 41.18
92a -7.0238 109a 0.7690 4.34
92a -7.0238 110a 0.8159 1.78
92a -7.0238 111a 0.9354 6.78
92a -7.0238 112a 0.9455 2.99
92a -7.0238 115a 1.2533 1.3

126 singlet∆E (eV): 7.05Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 99a -0.8549 2.3
86a -8.4967 100a -0.6584 12.91
88a -8.2077 102a -0.2494 5.13
89a -8.1365 102a -0.2494 4.63
90a -7.3451 106a 0.3375 2.5
92a -7.0238 110a 0.8159 1.57
93a -6.7222 107a 0.5305 1.26
93a -6.7222 113a 1.0031 11.37
93a -6.7222 116a 1.2852 1.99
95a -6.6502 110a 0.8159 2.46

127 singlet∆E (eV): 7.06Osc. strength : 4.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 100a -0.6584 8.64
88a -8.2077 102a -0.2494 3.7
89a -8.1365 102a -0.2494 7.34
92a -7.0238 111a 0.9354 1.23
93a -6.7222 109a 0.7690 2.15
93a -6.7222 111a 0.9354 1.37
93a -6.7222 112a 0.9455 6.9
93a -6.7222 113a 1.0031 9.49
94a -6.6704 110a 0.8159 2.26
94a -6.6704 113a 1.0031 3.47

128 singlet∆E (eV): 7.07Osc. strength : 4.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 100a -0.6584 37.68
89a -8.1365 102a -0.2494 1.97
90a -7.3451 105a 0.2890 1.06
90a -7.3451 106a 0.3375 12.01
90a -7.3451 107a 0.5305 1.74
91a -7.1522 107a 0.5305 7.03
92a -7.0238 107a 0.5305 5.85
92a -7.0238 110a 0.8159 2
93a -6.7222 113a 1.0031 2.14
95a -6.6502 113a 1.0031 1.19

129 singlet∆E (eV): 7.08Osc. strength : 2.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.1365 102a -0.2494 1.41
90a -7.3451 105a 0.2890 5.39
92a -7.0238 109a 0.7690 1.73
92a -7.0238 111a 0.9354 1.49
93a -6.7222 109a 0.7690 3.19
93a -6.7222 110a 0.8159 15.24
93a -6.7222 111a 0.9354 1.46
93a -6.7222 112a 0.9455 1.42
93a -6.7222 114a 1.0744 1.93
95a -6.6502 108a 0.6469 1.87

130 singlet∆E (eV): 7.08Osc. strength : 2.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3451 105a 0.2890 7.08
90a -7.3451 106a 0.3375 2.62
91a -7.1522 108a 0.6469 1.35
92a -7.0238 108a 0.6469 3.29
92a -7.0238 112a 0.9455 1.21
93a -6.7222 112a 0.9455 3.51
93a -6.7222 113a 1.0031 12.55
93a -6.7222 114a 1.0744 3.64
95a -6.6502 112a 0.9455 2.14
95a -6.6502 113a 1.0031 1.98

131 singlet∆E (eV): 7.09Osc. strength : 3.60E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3451 105a 0.2890 3.55
90a -7.3451 106a 0.3375 2.98
91a -7.1522 109a 0.7690 1.12
92a -7.0238 108a 0.6469 6.23
92a -7.0238 111a 0.9354 1.67
93a -6.7222 108a 0.6469 1.35
93a -6.7222 110a 0.8159 12.14
93a -6.7222 114a 1.0744 3.12
94a -6.6704 112a 0.9455 1.28
95a -6.6502 110a 0.8159 4.64

132 singlet∆E (eV): 7.11Osc. strength : 3.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.2077 102a -0.2494 1.06
89a -8.1365 102a -0.2494 1.46
89a -8.1365 103a -0.1373 3.85
90a -7.3451 105a 0.2890 1.02
90a -7.3451 106a 0.3375 1.26
91a -7.1522 110a 0.8159 6.68
91a -7.1522 111a 0.9354 2.97
91a -7.1522 112a 0.9455 1.6
92a -7.0238 105a 0.2890 1.33
92a -7.0238 107a 0.5305 1.88

133 singlet∆E (eV): 7.13Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.2077 102a -0.2494 1.1
89a -8.1365 102a -0.2494 1.06
89a -8.1365 103a -0.1373 3.52
90a -7.3451 106a 0.3375 1.15
92a -7.0238 110a 0.8159 1.01
93a -6.7222 110a 0.8159 1.16
94a -6.6704 108a 0.6469 3.6
94a -6.6704 109a 0.7690 1.83
94a -6.6704 110a 0.8159 19.53
94a -6.6704 111a 0.9354 15.67

134 singlet∆E (eV): 7.14Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.2964 101a -0.3717 2.14
88a -8.2077 101a -0.3717 1.15
88a -8.2077 102a -0.2494 3.53
89a -8.1365 101a -0.3717 1.12
89a -8.1365 102a -0.2494 7.83
89a -8.1365 103a -0.1373 8.98
90a -7.3451 105a 0.2890 14.39
90a -7.3451 106a 0.3375 4.39
91a -7.1522 107a 0.5305 9.4
91a -7.1522 111a 0.9354 1.36

135 singlet∆E (eV): 7.15Osc. strength : 8.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.2964 101a -0.3717 7.47
88a -8.2077 101a -0.3717 1.79
88a -8.2077 102a -0.2494 4.07
88a -8.2077 103a -0.1373 2.39
89a -8.1365 101a -0.3717 1.09
89a -8.1365 102a -0.2494 7.48
89a -8.1365 103a -0.1373 7.93
89a -8.1365 104a 0.0910 1.09
89a -8.1365 105a 0.2890 1.7
90a -7.3451 105a 0.2890 4.35

136 singlet∆E (eV): 7.15Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.2077 102a -0.2494 1.47
89a -8.1365 103a -0.1373 5.74
90a -7.3451 105a 0.2890 6.9
90a -7.3451 106a 0.3375 2.2
91a -7.1522 107a 0.5305 2.28
91a -7.1522 110a 0.8159 1.98
92a -7.0238 107a 0.5305 6.1
92a -7.0238 111a 0.9354 3
93a -6.7222 108a 0.6469 1.52
93a -6.7222 112a 0.9455 6.71

137 singlet∆E (eV): 7.16Osc. strength : 4.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 100a -0.6584 3.91
87a -8.2964 101a -0.3717 57.51
87a -8.2964 102a -0.2494 1.32
88a -8.2077 102a -0.2494 4.83
88a -8.2077 103a -0.1373 2.16
89a -8.1365 101a -0.3717 2.05
89a -8.1365 102a -0.2494 7.19
91a -7.1522 107a 0.5305 1.07
91a -7.1522 108a 0.6469 1.26
93a -6.7222 112a 0.9455 1.18

138 singlet∆E (eV): 7.16Osc. strength : 2.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.2964 101a -0.3717 3.17
90a -7.3451 104a 0.0910 1.65
90a -7.3451 106a 0.3375 1.04
91a -7.1522 108a 0.6469 15.95
92a -7.0238 108a 0.6469 4.03
92a -7.0238 111a 0.9354 2.36
92a -7.0238 113a 1.0031 1.28
93a -6.7222 107a 0.5305 1.01
93a -6.7222 110a 0.8159 1.55
93a -6.7222 111a 0.9354 2.44

139 singlet∆E (eV): 7.17Osc. strength : 5.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3451 106a 0.3375 5.21
90a -7.3451 107a 0.5305 1.25
91a -7.1522 105a 0.2890 1.47
91a -7.1522 107a 0.5305 3.48
91a -7.1522 108a 0.6469 7.86
92a -7.0238 108a 0.6469 3.35
92a -7.0238 109a 0.7690 1.78
92a -7.0238 110a 0.8159 1.3
92a -7.0238 111a 0.9354 3.26
92a -7.0238 113a 1.0031 1.07

140 singlet∆E (eV): 7.19Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.2077 102a -0.2494 1.16
89a -8.1365 102a -0.2494 1.01
90a -7.3451 104a 0.0910 1.32
91a -7.1522 108a 0.6469 9.45
91a -7.1522 109a 0.7690 5.05
91a -7.1522 111a 0.9354 1.38
92a -7.0238 109a 0.7690 4.5
92a -7.0238 110a 0.8159 1.19
92a -7.0238 111a 0.9354 1.5
92a -7.0238 114a 1.0744 1.25

141 singlet∆E (eV): 7.20Osc. strength : 9.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 101a -0.3717 1.79
87a -8.2964 101a -0.3717 4.45
88a -8.2077 101a -0.3717 4.18
88a -8.2077 102a -0.2494 11.53
89a -8.1365 101a -0.3717 5.56
89a -8.1365 102a -0.2494 11.57
89a -8.1365 103a -0.1373 37.49
92a -7.0238 109a 0.7690 1.32
97a -6.0407 120a 1.8099 1.52

142 singlet∆E (eV): 7.22Osc. strength : 2.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.2964 102a -0.2494 2.19
93a -6.7222 113a 1.0031 1.41
93a -6.7222 116a 1.2852 2.56
95a -6.6502 114a 1.0744 2.15
97a -6.0407 120a 1.8099 16.92
97a -6.0407 121a 1.8517 50.53
97a -6.0407 123a 2.0053 1.02

143 singlet∆E (eV): 7.23Osc. strength : 3.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.1365 103a -0.1373 2.1
90a -7.3451 106a 0.3375 2.75
90a -7.3451 107a 0.5305 1.27
90a -7.3451 108a 0.6469 1.08
90a -7.3451 112a 0.9455 1.36
90a -7.3451 113a 1.0031 1.01
91a -7.1522 108a 0.6469 1.72
91a -7.1522 111a 0.9354 1.85
92a -7.0238 107a 0.5305 1.43
92a -7.0238 109a 0.7690 19.88

144 singlet∆E (eV): 7.23Osc. strength : 3.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3451 106a 0.3375 1.11
90a -7.3451 108a 0.6469 2.73
91a -7.1522 106a 0.3375 2.46
91a -7.1522 107a 0.5305 9.94
91a -7.1522 108a 0.6469 4.65
92a -7.0238 108a 0.6469 3.45
92a -7.0238 109a 0.7690 7.38
92a -7.0238 110a 0.8159 9.21
92a -7.0238 111a 0.9354 2.94
92a -7.0238 113a 1.0031 2.4

145 singlet∆E (eV): 7.24Osc. strength : 1.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 101a -0.3717 1.15
87a -8.2964 102a -0.2494 1.03
87a -8.2964 103a -0.1373 1.39
90a -7.3451 108a 0.6469 4.9
91a -7.1522 105a 0.2890 1.19
91a -7.1522 110a 0.8159 1.72
91a -7.1522 111a 0.9354 1.42
92a -7.0238 109a 0.7690 5.53
92a -7.0238 110a 0.8159 3.48
92a -7.0238 111a 0.9354 2.07

146 singlet∆E (eV): 7.24Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3451 109a 0.7690 1.53
90a -7.3451 111a 0.9354 1.33
91a -7.1522 108a 0.6469 12.59
91a -7.1522 110a 0.8159 2.34
91a -7.1522 113a 1.0031 2.74
92a -7.0238 107a 0.5305 1.78
92a -7.0238 109a 0.7690 2.96
92a -7.0238 111a 0.9354 1.55
92a -7.0238 112a 0.9455 3.11
92a -7.0238 113a 1.0031 6.38

147 singlet∆E (eV): 7.25Osc. strength : 2.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 101a -0.3717 2.05
87a -8.2964 102a -0.2494 1.06
88a -8.2077 103a -0.1373 2.76
90a -7.3451 112a 0.9455 1.29
91a -7.1522 107a 0.5305 1.03
91a -7.1522 113a 1.0031 4.42
91a -7.1522 114a 1.0744 1.34
92a -7.0238 112a 0.9455 1.32
92a -7.0238 113a 1.0031 10.2
93a -6.7222 109a 0.7690 1.1

148 singlet∆E (eV): 7.26Osc. strength : 4.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.2964 102a -0.2494 3.63
88a -8.2077 103a -0.1373 6.08
90a -7.3451 107a 0.5305 1.76
90a -7.3451 108a 0.6469 3.04
91a -7.1522 108a 0.6469 1.58
91a -7.1522 109a 0.7690 1.36
91a -7.1522 110a 0.8159 1.25
91a -7.1522 111a 0.9354 2.99
92a -7.0238 106a 0.3375 1.07
92a -7.0238 109a 0.7690 3.25

149 singlet∆E (eV): 7.26Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.2964 101a -0.3717 3.32
88a -8.2077 103a -0.1373 46.98
89a -8.1365 102a -0.2494 1.53
89a -8.1365 104a 0.0910 1.29
89a -8.1365 105a 0.2890 1.91
89a -8.1365 106a 0.3375 1.37
90a -7.3451 105a 0.2890 2.39
91a -7.1522 109a 0.7690 2.39
92a -7.0238 112a 0.9455 1.11
93a -6.7222 118a 1.5209 2.88

150 singlet∆E (eV): 7.27Osc. strength : 6.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 104a 0.0910 2.3
87a -8.2964 101a -0.3717 2.07
87a -8.2964 102a -0.2494 31.76
87a -8.2964 103a -0.1373 11.37
88a -8.2077 103a -0.1373 3
89a -8.1365 103a -0.1373 1.29
89a -8.1365 104a 0.0910 1.54
90a -7.3451 106a 0.3375 1.55
93a -6.7222 112a 0.9455 1.6
93a -6.7222 118a 1.5209 2.71

151 singlet∆E (eV): 7.28Osc. strength : 3.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.2964 102a -0.2494 2.88
91a -7.1522 108a 0.6469 1.1
92a -7.0238 113a 1.0031 1.47
92a -7.0238 114a 1.0744 1.09
93a -6.7222 112a 0.9455 1.67
94a -6.6704 109a 0.7690 4.66
94a -6.6704 110a 0.8159 2.83
94a -6.6704 111a 0.9354 5.09
94a -6.6704 112a 0.9455 12.91
94a -6.6704 113a 1.0031 3.94

152 singlet∆E (eV): 7.28Osc. strength : 4.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 101a -0.3717 1.66
87a -8.2964 102a -0.2494 3.8
88a -8.2077 103a -0.1373 2.66
90a -7.3451 107a 0.5305 11.42
90a -7.3451 108a 0.6469 1.31
90a -7.3451 110a 0.8159 1.16
91a -7.1522 111a 0.9354 2.26
92a -7.0238 108a 0.6469 1.02
92a -7.0238 109a 0.7690 4.83
92a -7.0238 111a 0.9354 5.76

153 singlet∆E (eV): 7.29Osc. strength : 2.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 101a -0.3717 1.28
87a -8.2964 102a -0.2494 2.72
87a -8.2964 103a -0.1373 4.35
90a -7.3451 109a 0.7690 1.33
91a -7.1522 110a 0.8159 1.71
91a -7.1522 112a 0.9455 2.32
92a -7.0238 110a 0.8159 1.4
92a -7.0238 112a 0.9455 6.16
93a -6.7222 111a 0.9354 3.94
93a -6.7222 112a 0.9455 2.96

154 singlet∆E (eV): 7.30Osc. strength : 2.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 104a 0.0910 1.21
87a -8.2964 103a -0.1373 6.82
88a -8.2077 103a -0.1373 3.7
90a -7.3451 105a 0.2890 1.74
90a -7.3451 107a 0.5305 5.13
90a -7.3451 108a 0.6469 2.25
90a -7.3451 111a 0.9354 1.95
90a -7.3451 112a 0.9455 2.64
91a -7.1522 108a 0.6469 1.07
91a -7.1522 109a 0.7690 3.65

155 singlet∆E (eV): 7.31Osc. strength : 2.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 101a -0.3717 1.04
87a -8.2964 103a -0.1373 2.71
90a -7.3451 109a 0.7690 2.24
91a -7.1522 110a 0.8159 2.42
91a -7.1522 111a 0.9354 5.87
91a -7.1522 112a 0.9455 1.81
92a -7.0238 109a 0.7690 5.59
92a -7.0238 112a 0.9455 2.85
92a -7.0238 113a 1.0031 1.67
92a -7.0238 114a 1.0744 4.21

156 singlet∆E (eV): 7.31Osc. strength : 5.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 101a -0.3717 32.92
86a -8.4967 102a -0.2494 2.02
90a -7.3451 106a 0.3375 1.04
90a -7.3451 107a 0.5305 3.01
90a -7.3451 108a 0.6469 1.1
90a -7.3451 110a 0.8159 1.81
91a -7.1522 110a 0.8159 7.16
91a -7.1522 114a 1.0744 1.62
92a -7.0238 109a 0.7690 1.62
92a -7.0238 110a 0.8159 1.83

157 singlet∆E (eV): 7.32Osc. strength : 6.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 101a -0.3717 1.03
87a -8.2964 102a -0.2494 14.7
87a -8.2964 103a -0.1373 2.69
90a -7.3451 107a 0.5305 21.21
90a -7.3451 109a 0.7690 4.15
90a -7.3451 114a 1.0744 1.09
91a -7.1522 107a 0.5305 1.9
91a -7.1522 108a 0.6469 1.04
91a -7.1522 112a 0.9455 2.84
92a -7.0238 112a 0.9455 3.28

158 singlet∆E (eV): 7.33Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 101a -0.3717 18.61
87a -8.2964 102a -0.2494 4
87a -8.2964 103a -0.1373 1.04
89a -8.1365 103a -0.1373 1.76
90a -7.3451 107a 0.5305 8.77
90a -7.3451 108a 0.6469 5.71
91a -7.1522 107a 0.5305 3.28
91a -7.1522 110a 0.8159 1.57
91a -7.1522 111a 0.9354 3.16
91a -7.1522 112a 0.9455 1.04

159 singlet∆E (eV): 7.34Osc. strength : 4.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 101a -0.3717 2.41
87a -8.2964 103a -0.1373 1.43
90a -7.3451 107a 0.5305 9.82
91a -7.1522 109a 0.7690 16.15
91a -7.1522 114a 1.0744 2.52
92a -7.0238 109a 0.7690 4.65
92a -7.0238 111a 0.9354 1.32
92a -7.0238 113a 1.0031 3.47
92a -7.0238 114a 1.0744 1.26
93a -6.7222 112a 0.9455 3.66

160 singlet∆E (eV): 7.34Osc. strength : 3.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 101a -0.3717 5.03
87a -8.2964 102a -0.2494 3.08
87a -8.2964 103a -0.1373 9.92
90a -7.3451 108a 0.6469 3.92
90a -7.3451 109a 0.7690 1.54
91a -7.1522 109a 0.7690 14.53
91a -7.1522 112a 0.9455 1.42
91a -7.1522 114a 1.0744 1.76
92a -7.0238 109a 0.7690 1.25
94a -6.6704 115a 1.2533 3.73

161 singlet∆E (eV): 7.35Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 101a -0.3717 5.83
87a -8.2964 102a -0.2494 5.33
87a -8.2964 103a -0.1373 13.71
90a -7.3451 107a 0.5305 1.01
91a -7.1522 108a 0.6469 1.36
91a -7.1522 109a 0.7690 4.15
92a -7.0238 114a 1.0744 1.65
93a -6.7222 112a 0.9455 1.01
93a -6.7222 115a 1.2533 3.67
93a -6.7222 116a 1.2852 1.18

162 singlet∆E (eV): 7.36Osc. strength : 7.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 101a -0.3717 5.85
90a -7.3451 107a 0.5305 1.17
90a -7.3451 108a 0.6469 16.36
90a -7.3451 109a 0.7690 3.58
90a -7.3451 113a 1.0031 1.08
91a -7.1522 111a 0.9354 1.25
92a -7.0238 110a 0.8159 1.17
93a -6.7222 114a 1.0744 2.4
93a -6.7222 116a 1.2852 2.22
94a -6.6704 109a 0.7690 1.37

163 singlet∆E (eV): 7.37Osc. strength : 3.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.2964 102a -0.2494 4.55
87a -8.2964 103a -0.1373 4.11
90a -7.3451 106a 0.3375 1.58
90a -7.3451 109a 0.7690 4.98
90a -7.3451 112a 0.9455 1.71
91a -7.1522 109a 0.7690 10.8
91a -7.1522 110a 0.8159 4.2
91a -7.1522 111a 0.9354 1.15
92a -7.0238 109a 0.7690 1.27
92a -7.0238 113a 1.0031 1.95

164 singlet∆E (eV): 7.38Osc. strength : 8.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.2964 102a -0.2494 1.29
87a -8.2964 103a -0.1373 9.77
90a -7.3451 107a 0.5305 2.26
90a -7.3451 108a 0.6469 15.63
90a -7.3451 113a 1.0031 4.25
90a -7.3451 114a 1.0744 3.08
91a -7.1522 110a 0.8159 1.04
91a -7.1522 111a 0.9354 1.38
91a -7.1522 112a 0.9455 3.1
92a -7.0238 111a 0.9354 2.32

165 singlet∆E (eV): 7.38Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.2964 102a -0.2494 1.6
87a -8.2964 103a -0.1373 4.15
90a -7.3451 108a 0.6469 2.34
90a -7.3451 109a 0.7690 6.82
91a -7.1522 109a 0.7690 7.01
91a -7.1522 114a 1.0744 3.14
92a -7.0238 115a 1.2533 1.57
93a -6.7222 115a 1.2533 25.03
93a -6.7222 117a 1.4644 1.55
94a -6.6704 114a 1.0744 1.3

166 singlet∆E (eV): 7.39Osc. strength : 4.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3451 107a 0.5305 1.55
90a -7.3451 108a 0.6469 2.33
90a -7.3451 109a 0.7690 4.57
91a -7.1522 113a 1.0031 1.62
93a -6.7222 115a 1.2533 19.84
93a -6.7222 117a 1.4644 1.34
94a -6.6704 115a 1.2533 27.34
94a -6.6704 116a 1.2852 2.2
95a -6.6502 109a 0.7690 1.57
95a -6.6502 111a 0.9354 1.16

167 singlet∆E (eV): 7.41Osc. strength : 9.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 102a -0.2494 21.49
86a -8.4967 103a -0.1373 29.34
87a -8.2964 104a 0.0910 20.77
88a -8.2077 104a 0.0910 4.68
91a -7.1522 108a 0.6469 2.09
91a -7.1522 109a 0.7690 2.12
93a -6.7222 117a 1.4644 1.18
95a -6.6502 115a 1.2533 1.05

168 singlet∆E (eV): 7.42Osc. strength : 8.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3451 107a 0.5305 5.03
90a -7.3451 108a 0.6469 6.59
90a -7.3451 111a 0.9354 3.18
91a -7.1522 110a 0.8159 4.2
91a -7.1522 113a 1.0031 6.06
91a -7.1522 114a 1.0744 2.46
92a -7.0238 110a 0.8159 3.23
92a -7.0238 112a 0.9455 1.23
92a -7.0238 113a 1.0031 1.18
92a -7.0238 116a 1.2852 1.13

169 singlet∆E (eV): 7.43Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3451 109a 0.7690 7.79
90a -7.3451 110a 0.8159 2.83
90a -7.3451 113a 1.0031 6.19
91a -7.1522 111a 0.9354 5.07
91a -7.1522 114a 1.0744 4.64
92a -7.0238 111a 0.9354 1.38
92a -7.0238 113a 1.0031 2.3
92a -7.0238 114a 1.0744 2.37
93a -6.7222 116a 1.2852 1.46
93a -6.7222 117a 1.4644 8.3

170 singlet∆E (eV): 7.45Osc. strength : 2.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3451 114a 1.0744 1.12
91a -7.1522 107a 0.5305 1.1
91a -7.1522 108a 0.6469 1.75
91a -7.1522 109a 0.7690 2.48
91a -7.1522 112a 0.9455 3.56
91a -7.1522 113a 1.0031 4.86
91a -7.1522 116a 1.2852 2.92
92a -7.0238 107a 0.5305 1.38
92a -7.0238 111a 0.9354 6.84
92a -7.0238 113a 1.0031 16.57

171 singlet∆E (eV): 7.48Osc. strength : 1.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.6704 110a 0.8159 1.3
94a -6.6704 111a 0.9354 2.86
94a -6.6704 112a 0.9455 1.12
94a -6.6704 114a 1.0744 2.49
94a -6.6704 115a 1.2533 5.1
94a -6.6704 116a 1.2852 48.83
94a -6.6704 118a 1.5209 12.76
94a -6.6704 119a 1.6475 2.27
95a -6.6502 116a 1.2852 10.06
95a -6.6502 118a 1.5209 1.66

172 singlet∆E (eV): 7.48Osc. strength : 2.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.6143 102a -0.2494 1.02
91a -7.1522 107a 0.5305 2.19
91a -7.1522 109a 0.7690 1.9
91a -7.1522 110a 0.8159 3.25
91a -7.1522 112a 0.9455 2.03
91a -7.1522 116a 1.2852 7.79
92a -7.0238 107a 0.5305 1.16
92a -7.0238 110a 0.8159 1.45
92a -7.0238 112a 0.9455 4.25
92a -7.0238 113a 1.0031 6.99

173 singlet∆E (eV): 7.50Osc. strength : 9.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 101a -0.3717 2.39
86a -8.4967 102a -0.2494 10.99
86a -8.4967 103a -0.1373 4.71
87a -8.2964 104a 0.0910 1.07
90a -7.3451 108a 0.6469 1.63
90a -7.3451 109a 0.7690 4.36
91a -7.1522 110a 0.8159 12.61
91a -7.1522 111a 0.9354 5.11
91a -7.1522 112a 0.9455 3.09
91a -7.1522 113a 1.0031 9.2

174 singlet∆E (eV): 7.51Osc. strength : 2.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3451 110a 0.8159 1.1
90a -7.3451 113a 1.0031 1.2
91a -7.1522 108a 0.6469 1.75
91a -7.1522 110a 0.8159 1.42
91a -7.1522 111a 0.9354 7.63
91a -7.1522 112a 0.9455 2.19
91a -7.1522 113a 1.0031 1.84
91a -7.1522 114a 1.0744 3.56
91a -7.1522 115a 1.2533 1.15
91a -7.1522 118a 1.5209 1.17

175 singlet∆E (eV): 7.52Osc. strength : 7.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 101a -0.3717 4.89
86a -8.4967 102a -0.2494 32.25
86a -8.4967 103a -0.1373 10.5
87a -8.2964 104a 0.0910 1.98
88a -8.2077 104a 0.0910 1.26
89a -8.1365 104a 0.0910 1.48
90a -7.3451 109a 0.7690 1.65
90a -7.3451 113a 1.0031 1.65
91a -7.1522 110a 0.8159 5.04
91a -7.1522 112a 0.9455 1.23

176 singlet∆E (eV): 7.52Osc. strength : 2.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 102a -0.2494 13.61
86a -8.4967 103a -0.1373 2.31
90a -7.3451 111a 0.9354 3.33
90a -7.3451 113a 1.0031 12.37
91a -7.1522 111a 0.9354 2.93
91a -7.1522 113a 1.0031 16.06
92a -7.0238 111a 0.9354 1.89
92a -7.0238 113a 1.0031 5.28
92a -7.0238 114a 1.0744 1.11
92a -7.0238 116a 1.2852 1.94

177 singlet∆E (eV): 7.54Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3451 108a 0.6469 1.32
90a -7.3451 109a 0.7690 10.52
90a -7.3451 111a 0.9354 1.7
91a -7.1522 110a 0.8159 2.57
91a -7.1522 113a 1.0031 1.59
91a -7.1522 114a 1.0744 2.98
91a -7.1522 115a 1.2533 1.16
92a -7.0238 112a 0.9455 1.95
92a -7.0238 114a 1.0744 1.99
92a -7.0238 115a 1.2533 2.02

178 singlet∆E (eV): 7.54Osc. strength : 1.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.1365 104a 0.0910 1.34
90a -7.3451 109a 0.7690 1.04
94a -6.6704 111a 0.9354 1.03
94a -6.6704 113a 1.0031 4.4
94a -6.6704 114a 1.0744 1.18
94a -6.6704 116a 1.2852 4.44
94a -6.6704 117a 1.4644 10.49
94a -6.6704 118a 1.5209 22.08
94a -6.6704 119a 1.6475 4.94
94a -6.6704 120a 1.8099 5.29

179 singlet∆E (eV): 7.55Osc. strength : 2.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 102a -0.2494 1.29
89a -8.1365 104a 0.0910 2.84
90a -7.3451 111a 0.9354 1.7
91a -7.1522 109a 0.7690 1.05
91a -7.1522 112a 0.9455 1.02
91a -7.1522 113a 1.0031 1.72
91a -7.1522 114a 1.0744 5.94
92a -7.0238 108a 0.6469 1.23
92a -7.0238 111a 0.9354 1.54
92a -7.0238 112a 0.9455 2.5

180 singlet∆E (eV): 7.56Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 102a -0.2494 2.28
90a -7.3451 108a 0.6469 1.51
90a -7.3451 109a 0.7690 4.72
90a -7.3451 111a 0.9354 2.81
90a -7.3451 113a 1.0031 8.14
91a -7.1522 111a 0.9354 3.54
91a -7.1522 112a 0.9455 1.46
91a -7.1522 113a 1.0031 2.29
92a -7.0238 114a 1.0744 2.01
94a -6.6704 117a 1.4644 1.76

181 singlet∆E (eV): 7.56Osc. strength : 7.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.1365 104a 0.0910 1.68
90a -7.3451 109a 0.7690 1.91
91a -7.1522 112a 0.9455 4.61
91a -7.1522 114a 1.0744 5.93
92a -7.0238 112a 0.9455 6.29
92a -7.0238 113a 1.0031 1.85
92a -7.0238 116a 1.2852 1.1
93a -6.7222 115a 1.2533 2.43
93a -6.7222 118a 1.5209 2.32
93a -6.7222 121a 1.8517 1.33

182 singlet∆E (eV): 7.57Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3451 110a 0.8159 2.56
90a -7.3451 111a 0.9354 7.43
90a -7.3451 114a 1.0744 1.11
91a -7.1522 110a 0.8159 1.69
91a -7.1522 111a 0.9354 3.46
91a -7.1522 112a 0.9455 19.58
91a -7.1522 113a 1.0031 1.28
91a -7.1522 114a 1.0744 3.79
92a -7.0238 108a 0.6469 1.6
92a -7.0238 110a 0.8159 6.63

183 singlet∆E (eV): 7.58Osc. strength : 3.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3451 108a 0.6469 1.68
90a -7.3451 110a 0.8159 2.35
90a -7.3451 111a 0.9354 2.49
90a -7.3451 112a 0.9455 1.47
90a -7.3451 113a 1.0031 14.22
91a -7.1522 112a 0.9455 2.08
91a -7.1522 113a 1.0031 5.46
91a -7.1522 114a 1.0744 6.38
91a -7.1522 116a 1.2852 1.57
92a -7.0238 111a 0.9354 1.92

184 singlet∆E (eV): 7.60Osc. strength : 1.09E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.2964 103a -0.1373 1.97
88a -8.2077 103a -0.1373 1.37
88a -8.2077 108a 0.6469 1.21
89a -8.1365 104a 0.0910 70.82
89a -8.1365 106a 0.3375 1.86
91a -7.1522 113a 1.0031 1.23
94a -6.6704 117a 1.4644 2.52
94a -6.6704 119a 1.6475 1.12
95a -6.6502 117a 1.4644 1.19

185 singlet∆E (eV): 7.60Osc. strength : 6.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.1365 104a 0.0910 2.64
91a -7.1522 114a 1.0744 1.24
92a -7.0238 113a 1.0031 1.89
93a -6.7222 113a 1.0031 1.13
93a -6.7222 114a 1.0744 1.23
93a -6.7222 115a 1.2533 5.02
93a -6.7222 116a 1.2852 3.22
93a -6.7222 119a 1.6475 12.74
94a -6.6704 121a 1.8517 1.38
95a -6.6502 117a 1.4644 2.02

186 singlet∆E (eV): 7.62Osc. strength : 6.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3451 110a 0.8159 1.25
90a -7.3451 112a 0.9455 1.19
90a -7.3451 113a 1.0031 1.66
91a -7.1522 113a 1.0031 1.49
91a -7.1522 114a 1.0744 2.69
93a -6.7222 113a 1.0031 1.19
93a -6.7222 115a 1.2533 2.82
93a -6.7222 116a 1.2852 1.55
93a -6.7222 118a 1.5209 1.39
93a -6.7222 119a 1.6475 2.59

187 singlet∆E (eV): 7.63Osc. strength : 2.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.2077 104a 0.0910 1.88
90a -7.3451 110a 0.8159 42.06
90a -7.3451 111a 0.9354 1.27
90a -7.3451 112a 0.9455 7.41
90a -7.3451 114a 1.0744 5.54
91a -7.1522 108a 0.6469 1.76
91a -7.1522 111a 0.9354 6.75
91a -7.1522 113a 1.0031 4.82
91a -7.1522 116a 1.2852 1.63
92a -7.0238 114a 1.0744 1.08

188 singlet∆E (eV): 7.63Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3451 109a 0.7690 2.5
90a -7.3451 110a 0.8159 3.79
92a -7.0238 115a 1.2533 1.71
93a -6.7222 117a 1.4644 11.62
93a -6.7222 118a 1.5209 1.76
94a -6.6704 117a 1.4644 1.16
95a -6.6502 115a 1.2533 1.63
95a -6.6502 117a 1.4644 23.77
95a -6.6502 118a 1.5209 1.35
96a -6.4693 120a 1.8099 24.4

189 singlet∆E (eV): 7.65Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.2077 104a 0.0910 11.97
89a -8.1365 104a 0.0910 1.33
90a -7.3451 109a 0.7690 2.12
90a -7.3451 110a 0.8159 3.01
91a -7.1522 113a 1.0031 1.24
92a -7.0238 115a 1.2533 3.44
93a -6.7222 117a 1.4644 10.87
93a -6.7222 118a 1.5209 1.16
94a -6.6704 118a 1.5209 1.14
95a -6.6502 117a 1.4644 11.73

190 singlet∆E (eV): 7.66Osc. strength : 5.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.2077 104a 0.0910 2.85
90a -7.3451 110a 0.8159 3.26
90a -7.3451 111a 0.9354 1.41
91a -7.1522 114a 1.0744 1.38
92a -7.0238 115a 1.2533 2.18
94a -6.6704 117a 1.4644 1.17
96a -6.4693 119a 1.6475 2.68
96a -6.4693 121a 1.8517 5.94
97a -6.0407 124a 2.1874 2.25
97a -6.0407 126a 2.3101 49.51

191 singlet∆E (eV): 7.66Osc. strength : 2.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4967 103a -0.1373 1.15
87a -8.2964 104a 0.0910 4.38
88a -8.2077 104a 0.0910 56.81
89a -8.1365 103a -0.1373 1.7
89a -8.1365 108a 0.6469 1.62
90a -7.3451 110a 0.8159 1.93
93a -6.7222 117a 1.4644 2.21
95a -6.6502 117a 1.4644 2.64
96a -6.4693 120a 1.8099 6.8
97a -6.0407 124a 2.1874 1.17

192 singlet∆E (eV): 7.68Osc. strength : 5.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7222 117a 1.4644 3.83
94a -6.6704 116a 1.2852 5.76
94a -6.6704 117a 1.4644 47.05
94a -6.6704 118a 1.5209 17.57
94a -6.6704 119a 1.6475 5.41
95a -6.6502 116a 1.2852 2.15
95a -6.6502 117a 1.4644 2.28
95a -6.6502 118a 1.5209 2.47
95a -6.6502 119a 1.6475 1.66

193 singlet∆E (eV): 7.69Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3451 110a 0.8159 1.8
90a -7.3451 111a 0.9354 4.82
90a -7.3451 114a 1.0744 3
90a -7.3451 116a 1.2852 1.16
91a -7.1522 115a 1.2533 2.26
91a -7.1522 116a 1.2852 4.33
92a -7.0238 117a 1.4644 1.2
92a -7.0238 118a 1.5209 1.01
93a -6.7222 117a 1.4644 6.86
93a -6.7222 122a 1.9326 1.05

194 singlet∆E (eV): 7.70Osc. strength : 8.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3451 109a 0.7690 2.14
91a -7.1522 113a 1.0031 2.36
91a -7.1522 116a 1.2852 1.42
91a -7.1522 117a 1.4644 1.76
92a -7.0238 112a 0.9455 1.45
92a -7.0238 115a 1.2533 37.76
92a -7.0238 117a 1.4644 10.87
92a -7.0238 118a 1.5209 1.51
93a -6.7222 122a 1.9326 1.49
96a -6.4693 120a 1.8099 4.54

195 singlet∆E (eV): 7.71Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.6143 101a -0.3717 2.22
85a -9.6143 102a -0.2494 4.36
90a -7.3451 111a 0.9354 3.13
91a -7.1522 112a 0.9455 1.06
91a -7.1522 114a 1.0744 1.58
91a -7.1522 115a 1.2533 2.47
91a -7.1522 118a 1.5209 14.57
92a -7.0238 110a 0.8159 1.66
92a -7.0238 114a 1.0744 3.92
92a -7.0238 116a 1.2852 4.65

196 singlet∆E (eV): 7.72Osc. strength : 8.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.2077 103a -0.1373 2.76
89a -8.1365 103a -0.1373 1.97
89a -8.1365 105a 0.2890 10.42
89a -8.1365 106a 0.3375 13.56
90a -7.3451 110a 0.8159 2.16
90a -7.3451 111a 0.9354 9.71
90a -7.3451 113a 1.0031 3.4
90a -7.3451 114a 1.0744 4.69
91a -7.1522 110a 0.8159 1.24
91a -7.1522 111a 0.9354 1.86

197 singlet∆E (eV): 7.72Osc. strength : 4.36E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.2077 103a -0.1373 3.64
89a -8.1365 103a -0.1373 3.43
89a -8.1365 105a 0.2890 15.36
89a -8.1365 106a 0.3375 21.91
90a -7.3451 109a 0.7690 1.87
90a -7.3451 110a 0.8159 2.09
90a -7.3451 111a 0.9354 7.95
90a -7.3451 114a 1.0744 3.92
91a -7.1522 111a 0.9354 1.76
91a -7.1522 115a 1.2533 2.52

198 singlet∆E (eV): 7.73Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.1365 105a 0.2890 2.28
90a -7.3451 111a 0.9354 3.91
90a -7.3451 112a 0.9455 2.74
90a -7.3451 113a 1.0031 1.69
90a -7.3451 114a 1.0744 1.8
91a -7.1522 112a 0.9455 1.04
91a -7.1522 113a 1.0031 1.48
91a -7.1522 114a 1.0744 1.36
91a -7.1522 115a 1.2533 1.16
91a -7.1522 116a 1.2852 1.9

199 singlet∆E (eV): 7.75Osc. strength : 9.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.2077 105a 0.2890 1.59
89a -8.1365 105a 0.2890 1.19
89a -8.1365 106a 0.3375 1.08
90a -7.3451 109a 0.7690 1.49
90a -7.3451 112a 0.9455 3.61
90a -7.3451 114a 1.0744 2.58
91a -7.1522 112a 0.9455 2.05
91a -7.1522 114a 1.0744 1.68
91a -7.1522 115a 1.2533 5.13
91a -7.1522 117a 1.4644 1.29

200 singlet∆E (eV): 7.76Osc. strength : 2.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1522 111a 0.9354 1.62
91a -7.1522 115a 1.2533 1.29
91a -7.1522 117a 1.4644 3.5
92a -7.0238 117a 1.4644 17.13
92a -7.0238 118a 1.5209 2.76
93a -6.7222 117a 1.4644 3
93a -6.7222 120a 1.8099 1.2
93a -6.7222 121a 1.8517 2.09
95a -6.6502 121a 1.8517 1.36
96a -6.4693 120a 1.8099 2.65

Final results

Total Energy -2174.94215984 Eh
Final Single Point Energy -2174.84546853
CPCM Dielectric -0.0572486 Eh
Nuclear Repulsion 2533.62078073 Eh

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