GENERAL INFO

Title: /Principal_dataset/3n 3n-f-cation_methanol__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328597
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C10H14N6O2S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
S1 C16 1.648853
S2 C14 1.649323
N3 H21 1.024492
N3 H31 1.027669
N3 C17 1.440652
N3 H22 1.065409
N4 H23 1.069610
N4 C11 1.438696
N4 H30 1.026697
N4 H24 1.025555
O5 C20 1.232133
O6 C10 1.231819
C7 H25 1.090664
C7 C9 1.508841
C7 C19 1.507120
C7 C8 1.528553
C8 H33 1.091182
C8 H32 1.088173
C8 H34 1.091933
C9 C10 1.448130
C9 C11 1.347490
C10 N12 1.369784
C11 N13 1.354049
N12 H29 1.014810
N12 C14 1.358544
N13 H28 1.015379
N13 C14 1.359971
N15 C16 1.361131
N15 H27 1.015235
N15 C17 1.351940
C16 N18 1.358811
C17 C19 1.348938
N18 H26 1.015083
N18 C20 1.371182
C19 C20 1.444045

Solvation input

CPCM Dielectric -0.38099365Eh

Parameters:
Epsilon 32.6130
Refrac 1.3288
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1663.53145058 Eh
Nuclear Repulsion 1906.85550489 Eh
Electronic Energy -3570.38695547 Eh
One Electron Energy -6024.48801685 Eh
Two Electron Energy 2454.10106138 Eh
Potential Energy -3320.86746872 Eh
Kinetic Energy 1657.33601813 Eh
Virial Ratio 2.00373819

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 3.91311 -2.78369 1.12942
y -1.61054 0.38165 -1.22889
z 13.44582 -9.13754 4.30828
μ [Debye] 11.74383

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root Spin Total energy (au) ∆E (eV) ∆E (cm-1) nm osc. strength Transition dipole moment
x y z Total
GS Singlet -61.134521 0.00 0 0.0000
1 singlet -60.996808 3.75 30224 330.861 1.64E-04 1.62E-02 4.89E-04 -3.91E-02 4.24E-02
2 singlet -60.996480 3.76 30296 330.075 8.58E-05 2.96E-02 -3.72E-03 6.45E-03 3.04E-02
3 singlet -60.985638 4.05 32676 306.039 2.85E-01 -1.37 8.39E-01 5.34E-01 1.69
4 singlet -60.981198 4.17 33650 297.178 1.28E-02 -1.75E-01 1.11E-01 -2.87E-01 3.54E-01
5 singlet -60.980008 4.20 33911 294.889 3.47E-04 -5.63E-02 1.31E-02 -5.49E-03 5.81E-02
6 singlet -60.979200 4.23 34089 293.353 2.91E-04 2.41E-02 9.71E-03 -4.62E-02 5.31E-02
7 singlet -60.973496 4.38 35341 282.963 1.34E-02 -2.33E-01 3.91E-02 -2.62E-01 3.53E-01
8 singlet -60.970605 4.46 35975 277.972 8.58E-02 -8.42E-01 -1.25E-02 2.74E-01 8.86E-01
9 singlet -60.967097 4.56 36745 272.147 1.43E-03 9.83E-02 -2.59E-02 -5.01E-02 1.13E-01
10 singlet -60.966333 4.58 36913 270.910 9.19E-04 -8.34E-02 3.48E-02 -5.25E-03 9.05E-02
11 singlet -60.958399 4.79 38654 258.708 5.61E-01 -2.06 3.21E-01 6.34E-01 2.18
12 singlet -60.951310 4.99 40210 248.697 6.50E-02 -5.00E-01 2.12E-01 -4.86E-01 7.29E-01
13 singlet -60.947895 5.08 40960 244.146 1.47E-03 1.86E-02 -5.14E-02 9.42E-02 1.09E-01
14 singlet -60.946667 5.11 41229 242.550 3.30E-01 1.81E-01 1.32E-01 -1.60 1.62
15 singlet -60.946445 5.12 41278 242.264 2.76E-02 -1.19E-01 -5.11E-02 4.51E-01 4.69E-01
16 singlet -60.945670 5.14 41448 241.270 3.31E-01 1.52 -5.40E-01 5.92E-02 1.62
17 singlet -60.932544 5.50 44329 225.591 6.58E-03 1.14E-01 1.85E-01 3.60E-02 2.21E-01
18 singlet -60.930911 5.54 44687 223.781 1.05E-03 4.87E-02 7.32E-02 -3.07E-03 8.80E-02
19 singlet -60.930124 5.56 44860 222.919 2.41E-03 -5.97E-02 -1.16E-01 2.51E-02 1.33E-01
20 singlet -60.927994 5.62 45327 220.620 4.29E-03 -3.05E-02 -3.73E-02 -1.69E-01 1.76E-01
21 singlet -60.921592 5.79 46732 213.987 1.15E-02 6.40E-02 -7.59E-02 2.67E-01 2.85E-01
22 singlet -60.920655 5.82 46938 213.049 2.25E-02 -3.67E-01 9.50E-02 1.19E-01 3.98E-01
23 singlet -60.917881 5.89 47547 210.321 1.00E-02 -1.24E-01 2.18E-01 7.86E-02 2.63E-01
24 singlet -60.917697 5.90 47587 210.143 8.56E-03 8.33E-02 1.32E-01 1.86E-01 2.43E-01
25 singlet -60.917462 5.91 47639 209.915 9.92E-02 3.25E-01 7.61E-01 1.47E-02 8.28E-01
26 singlet -60.915925 5.95 47976 208.439 3.15E-02 -1.32E-01 7.64E-02 -4.39E-01 4.65E-01
27 singlet -60.910178 6.10 49237 203.100 1.22E-03 -8.42E-03 3.94E-02 -8.10E-02 9.04E-02
28 singlet -60.909167 6.13 49459 202.189 7.45E-02 -4.95E-01 4.64E-01 1.85E-01 7.04E-01
29 singlet -60.904658 6.25 50449 198.222 5.31E-02 1.13E-01 -4.00E-01 -4.16E-01 5.89E-01
30 singlet -60.903279 6.29 50752 197.040 2.22E-01 -3.89E-01 1.11 2.05E-01 1.20
31 singlet -60.901744 6.33 51089 195.741 4.89E-03 -1.73E-01 -1.86E-02 3.30E-02 1.77E-01
32 singlet -60.900430 6.37 51377 194.642 3.09E-02 -1.47E-01 3.57E-01 2.19E-01 4.45E-01
33 singlet -60.900044 6.38 51462 194.321 3.17E-03 -1.38E-01 -1.23E-02 -3.16E-02 1.42E-01
34 singlet -60.899329 6.40 51618 193.731 1.23E-02 -2.61E-01 -9.97E-02 -2.29E-02 2.80E-01
35 singlet -60.898309 6.43 51842 192.894 8.07E-03 1.18E-01 -1.82E-01 -6.10E-02 2.26E-01
36 singlet -60.897851 6.44 51943 192.521 1.88E-02 -7.41E-02 -3.34E-01 -4.76E-02 3.45E-01
37 singlet -60.897289 6.46 52066 192.065 2.27E-01 -1.46E-01 1.12 3.90E-01 1.19
38 singlet -60.896958 6.46 52139 191.798 1.39E-02 -5.91E-02 1.98E-01 -2.11E-01 2.96E-01
39 singlet -60.895946 6.49 52361 190.984 9.70E-02 2.09E-01 -7.44E-01 -1.10E-01 7.81E-01
40 singlet -60.892957 6.57 53017 188.621 4.19E-02 -9.62E-02 4.54E-01 2.11E-01 5.10E-01
41 singlet -60.892611 6.58 53093 188.351 2.84E-02 2.34E-01 -2.87E-01 -1.96E-01 4.20E-01
42 singlet -60.891917 6.60 53245 187.812 6.82E-02 -2.01E-01 6.10E-01 9.43E-02 6.49E-01
43 singlet -60.889042 6.68 53876 185.613 6.50E-03 -8.44E-03 -1.99E-01 -1.27E-03 1.99E-01
44 singlet -60.888574 6.69 53979 185.260 1.44E-03 -5.88E-02 6.15E-02 -3.94E-02 9.38E-02
45 singlet -60.888556 6.69 53983 185.246 2.64E-03 -6.19E-02 -8.64E-02 6.94E-02 1.27E-01
46 singlet -60.887648 6.72 54182 184.564 1.93E-02 -9.55E-02 1.61E-02 -3.28E-01 3.42E-01
47 singlet -60.885332 6.78 54691 182.849 1.77E-02 2.24E-01 -1.36E-01 -1.93E-01 3.26E-01
48 singlet -60.884900 6.79 54785 182.533 2.40E-03 -8.86E-02 6.87E-02 -4.32E-02 1.20E-01
49 singlet -60.884608 6.80 54849 182.319 5.00E-03 1.39E-01 8.38E-02 -6.02E-02 1.73E-01
50 singlet -60.883900 6.82 55005 181.805 8.73E-03 -1.40E-01 9.54E-02 -1.52E-01 2.28E-01
51 singlet -60.879999 6.93 55861 179.018 1.40E-03 7.02E-02 -1.80E-02 -5.48E-02 9.08E-02
52 singlet -60.878509 6.97 56188 177.976 1.89E-03 1.04E-01 -6.32E-03 1.12E-02 1.05E-01
53 singlet -60.878361 6.97 56220 177.873 3.77E-03 -1.12E-01 7.54E-02 6.04E-02 1.48E-01
54 singlet -60.877963 6.98 56308 177.597 9.91E-03 1.77E-01 -1.63E-01 5.64E-03 2.40E-01
55 singlet -60.877596 6.99 56388 177.344 4.35E-03 7.48E-02 -5.31E-02 1.30E-01 1.59E-01
56 singlet -60.876834 7.01 56556 176.819 5.89E-03 -9.64E-02 1.02E-01 1.20E-01 1.85E-01
57 singlet -60.875705 7.04 56803 176.048 1.28E-03 3.70E-02 7.41E-02 -2.34E-02 8.61E-02
58 singlet -60.875441 7.05 56861 175.869 1.43E-03 2.73E-02 -3.62E-02 -7.89E-02 9.10E-02
59 singlet -60.872179 7.14 57577 173.682 4.29E-03 -3.36E-02 -1.37E-01 -6.65E-02 1.56E-01
60 singlet -60.871398 7.16 57749 173.166 1.10E-03 7.28E-02 -3.11E-02 1.66E-03 7.92E-02
61 singlet -60.871219 7.16 57788 173.048 5.67E-03 9.45E-02 1.40E-01 -6.08E-02 1.79E-01
62 singlet -60.870182 7.19 58015 172.370 2.74E-02 -2.07E-01 5.19E-02 -3.31E-01 3.94E-01
63 singlet -60.869807 7.20 58098 172.125 1.96E-02 1.50E-02 7.15E-02 -3.25E-01 3.34E-01
64 singlet -60.868554 7.24 58373 171.315 1.34E-02 -2.65E-01 -6.11E-02 -4.03E-02 2.75E-01
65 singlet -60.868309 7.24 58426 171.157 4.45E-03 3.67E-02 3.57E-02 -1.49E-01 1.58E-01
66 singlet -60.867678 7.26 58565 170.752 1.04E-02 1.24E-01 1.99E-01 -5.83E-02 2.42E-01
67 singlet -60.867351 7.27 58637 170.543 8.08E-03 1.92E-01 -4.63E-02 -7.90E-02 2.13E-01
68 singlet -60.867083 7.28 58696 170.372 2.11E-03 7.18E-02 -5.26E-02 6.28E-02 1.08E-01
69 singlet -60.866838 7.28 58749 170.216 1.30E-03 -7.05E-02 3.52E-02 3.29E-02 8.54E-02
70 singlet -60.865977 7.31 58938 169.671 1.97E-03 8.57E-02 2.34E-02 -5.56E-02 1.04E-01
71 singlet -60.865602 7.32 59021 169.434 8.99E-03 1.27E-01 1.83E-01 -5.76E-03 2.23E-01
72 singlet -60.862715 7.40 59654 167.634 2.30E-02 8.11E-02 3.47E-01 8.49E-04 3.56E-01
73 singlet -60.862548 7.40 59691 167.532 2.20E-02 -7.28E-02 -3.41E-01 9.49E-03 3.48E-01
74 singlet -60.860548 7.46 60130 166.308 3.79E-02 -2.28E-01 -3.49E-01 -1.82E-01 4.55E-01
75 singlet -60.860003 7.47 60250 165.978 1.93E-02 -1.13E-02 3.14E-01 8.17E-02 3.25E-01
76 singlet -60.859867 7.47 60279 165.896 2.20E-02 -2.01E-01 -2.77E-01 5.09E-02 3.46E-01
77 singlet -60.859677 7.48 60321 165.781 6.41E-03 -8.09E-02 1.39E-01 -9.46E-02 1.87E-01
78 singlet -60.859030 7.50 60463 165.392 1.82E-02 2.05E-01 -1.85E-01 -1.51E-01 3.15E-01
79 singlet -60.856711 7.56 60972 164.012 5.58E-03 1.37E-01 -2.79E-02 -1.02E-01 1.73E-01
80 singlet -60.856450 7.57 61029 163.857 1.97E-04 -2.80E-02 7.88E-03 -1.46E-02 3.27E-02
81 singlet -60.855331 7.60 61275 163.201 1.69E-02 -9.27E-02 1.68E-01 -2.33E-01 3.01E-01
82 singlet -60.855262 7.60 61290 163.161 3.24E-03 1.29E-02 -6.26E-02 1.15E-01 1.31E-01
83 singlet -60.855237 7.60 61295 163.146 3.32E-04 2.77E-02 -1.13E-02 2.98E-02 4.23E-02
84 singlet -60.854410 7.62 61477 162.664 9.05E-03 -2.14E-01 -6.99E-04 4.84E-02 2.20E-01
85 singlet -60.853570 7.64 61661 162.178 6.12E-02 4.31E-01 3.34E-01 -1.70E-01 5.72E-01
86 singlet -60.852742 7.67 61843 161.701 5.17E-03 -1.31E-01 8.61E-02 5.39E-02 1.66E-01
87 singlet -60.852098 7.69 61984 161.332 1.68E-02 1.82E-02 2.91E-01 6.49E-02 2.99E-01
88 singlet -60.851809 7.69 62048 161.167 9.30E-03 -1.70E-01 -1.09E-01 9.05E-02 2.22E-01
89 singlet -60.851703 7.70 62071 161.107 1.49E-02 1.38E-01 2.09E-01 1.27E-01 2.81E-01
90 singlet -60.851258 7.71 62169 160.854 8.39E-03 5.44E-02 1.12E-01 1.69E-01 2.10E-01
91 singlet -60.850109 7.74 62421 160.204 1.05E-02 9.05E-02 2.17E-01 -1.14E-02 2.36E-01
92 singlet -60.848843 7.77 62699 159.494 7.00E-02 -4.41E-01 1.53E-01 -3.86E-01 6.06E-01
93 singlet -60.847994 7.80 62885 159.022 5.95E-02 -3.42E-01 2.36E-01 3.72E-01 5.58E-01
94 singlet -60.847901 7.80 62906 158.970 5.47E-02 3.20E-01 -4.10E-01 -1.21E-01 5.35E-01
95 singlet -60.847301 7.82 63037 158.638 5.01E-03 1.38E-01 -3.84E-02 7.36E-02 1.61E-01
96 singlet -60.846940 7.83 63116 158.439 5.96E-03 -1.01E-01 -1.41E-01 -2.92E-02 1.76E-01
97 singlet -60.846153 7.85 63289 158.006 3.50E-02 -3.40E-01 1.04E-01 2.35E-01 4.27E-01
98 singlet -60.845634 7.86 63403 157.723 2.43E-02 -2.83E-01 1.81E-01 1.17E-01 3.55E-01
99 singlet -60.845524 7.86 63427 157.663 2.42E-02 1.54E-02 -3.53E-01 -1.94E-02 3.54E-01
100 singlet -60.844954 7.88 63552 157.352 4.01E-02 -9.76E-02 -4.35E-01 -9.23E-02 4.56E-01
101 singlet -60.844890 7.88 63566 157.318 1.22E-02 -2.10E-01 1.37E-01 1.95E-02 2.52E-01
102 singlet -60.844235 7.90 63710 156.962 4.23E-02 1.85E-01 -4.24E-01 -6.32E-02 4.67E-01
103 singlet -60.843908 7.91 63782 156.786 7.57E-03 1.23E-01 8.92E-02 1.26E-01 1.97E-01
104 singlet -60.843187 7.93 63940 156.398 6.38E-03 -8.56E-02 9.74E-02 1.26E-01 1.81E-01
105 singlet -60.842350 7.95 64124 155.950 9.34E-03 2.58E-02 6.15E-03 -2.17E-01 2.19E-01
106 singlet -60.842025 7.96 64195 155.776 1.90E-03 8.72E-02 -3.10E-02 -3.49E-02 9.89E-02
107 singlet -60.841869 7.96 64229 155.693 7.92E-03 -6.76E-02 1.54E-01 1.10E-01 2.01E-01
108 singlet -60.841549 7.97 64300 155.523 1.60E-02 1.99E-01 2.03E-01 -2.09E-02 2.86E-01
109 singlet -60.841193 7.98 64378 155.335 2.47E-02 2.91E-01 -1.17E-01 1.66E-01 3.55E-01
110 singlet -60.841061 7.99 64407 155.265 2.41E-02 -2.84E-01 1.65E-01 1.23E-01 3.51E-01
111 singlet -60.840472 8.00 64536 154.954 1.16E-01 -2.14E-01 7.04E-01 2.30E-01 7.71E-01
112 singlet -60.840197 8.01 64596 154.809 8.93E-02 6.56E-01 -9.76E-02 -1.23E-01 6.74E-01
113 singlet -60.839343 8.03 64784 154.361 1.12E-02 9.95E-02 -4.13E-02 -2.13E-01 2.39E-01
114 singlet -60.839243 8.03 64806 154.309 3.32E-02 -1.41E-01 3.16E-01 2.20E-01 4.10E-01
115 singlet -60.838767 8.05 64910 154.060 4.34E-03 1.23E-01 -3.18E-02 -7.59E-02 1.48E-01
116 singlet -60.838267 8.06 65020 153.801 1.72E-02 1.93E-01 -2.89E-02 -2.22E-01 2.95E-01
117 singlet -60.837966 8.07 65086 153.645 4.96E-02 -4.17E-01 2.57E-01 1.04E-01 5.01E-01
118 singlet -60.837049 8.09 65287 153.171 1.70E-02 1.47E-01 1.02E-03 2.53E-01 2.93E-01
119 singlet -60.836971 8.10 65304 153.131 8.35E-03 1.90E-01 -1.47E-02 7.55E-02 2.05E-01
120 singlet -60.835665 8.13 65591 152.461 7.30E-03 -9.11E-02 1.15E-01 -1.22E-01 1.91E-01
121 singlet -60.834562 8.16 65833 151.901 9.00E-02 4.22E-01 -4.36E-01 -2.84E-01 6.70E-01
122 singlet -60.834368 8.17 65876 151.803 2.91E-02 -2.43E-01 2.67E-01 1.21E-01 3.81E-01
123 singlet -60.833767 8.18 66008 151.499 3.11E-02 2.23E-02 -1.93E-01 -3.42E-01 3.94E-01
124 singlet -60.832154 8.23 66362 150.691 3.01E-02 -2.70E-02 7.59E-02 -3.78E-01 3.86E-01
125 singlet -60.831780 8.24 66444 150.505 8.17E-03 1.70E-01 -1.02E-01 2.60E-02 2.01E-01
126 singlet -60.831280 8.25 66554 150.257 3.17E-03 8.95E-02 -6.19E-02 -6.19E-02 1.25E-01
127 singlet -60.830712 8.27 66678 149.976 1.89E-02 5.89E-03 -3.05E-01 -2.79E-03 3.05E-01
128 singlet -60.830517 8.27 66721 149.880 2.08E-03 -1.93E-02 7.51E-02 -6.53E-02 1.01E-01
129 singlet -60.830096 8.28 66813 149.672 4.28E-02 -2.87E-01 3.13E-01 1.75E-01 4.59E-01
130 singlet -60.829478 8.30 66949 149.369 1.55E-02 1.25E-01 -2.43E-01 -3.60E-02 2.76E-01
131 singlet -60.828406 8.33 67184 148.846 7.49E-04 -3.88E-02 4.60E-02 6.11E-03 6.05E-02
132 singlet -60.828018 8.34 67269 148.658 5.94E-02 -2.91E-01 2.92E-01 3.46E-01 5.39E-01
133 singlet -60.827671 8.35 67346 148.489 3.08E-03 -6.13E-02 9.85E-02 -4.03E-02 1.22E-01
134 singlet -60.826943 8.37 67505 148.138 4.40E-03 -1.25E-01 7.27E-02 2.12E-02 1.46E-01
135 singlet -60.826602 8.38 67580 147.974 1.67E-02 1.73E-01 -2.15E-01 -6.85E-02 2.85E-01
136 singlet -60.826038 8.39 67704 147.704 4.17E-03 2.59E-04 5.57E-02 -1.31E-01 1.42E-01
137 singlet -60.825828 8.40 67750 147.603 1.40E-03 5.01E-02 -1.27E-03 -6.55E-02 8.25E-02
138 singlet -60.825209 8.42 67886 147.307 7.82E-03 -1.57E-02 -1.41E-01 -1.33E-01 1.94E-01
139 singlet -60.824878 8.43 67959 147.150 1.98E-02 2.40E-01 1.92E-01 -3.22E-02 3.09E-01
140 singlet -60.824730 8.43 67991 147.080 1.11E-03 -6.41E-02 -3.55E-02 1.70E-04 7.33E-02
141 singlet -60.824495 8.44 68043 146.968 2.90E-03 -7.89E-02 5.05E-02 7.26E-02 1.18E-01
142 singlet -60.824107 8.45 68128 146.785 3.34E-02 1.38E-01 -1.73E-01 -3.35E-01 4.02E-01
143 singlet -60.823977 8.45 68156 146.723 6.38E-03 -6.86E-02 1.45E-01 -6.93E-02 1.75E-01
144 singlet -60.823450 8.46 68272 146.475 5.22E-02 -4.50E-01 -2.11E-01 6.48E-02 5.02E-01
145 singlet -60.823169 8.47 68334 146.342 4.00E-02 -2.46E-01 -3.62E-01 3.41E-02 4.39E-01
146 singlet -60.822970 8.48 68377 146.249 6.12E-03 -9.00E-02 1.41E-01 3.52E-02 1.71E-01
147 singlet -60.822853 8.48 68403 146.194 2.28E-02 1.96E-01 1.44E-01 2.25E-01 3.31E-01
148 singlet -60.822188 8.50 68549 145.883 1.77E-02 -1.78E-01 1.59E-01 1.65E-01 2.91E-01
149 singlet -60.821625 8.51 68672 145.620 1.24E-02 2.19E-01 -1.03E-01 3.28E-02 2.44E-01
150 singlet -60.821390 8.52 68724 145.511 6.30E-02 -9.71E-02 4.92E-01 -2.23E-01 5.49E-01
151 singlet -60.821349 8.52 68733 145.492 2.10E-03 -6.81E-02 2.87E-02 -6.80E-02 1.00E-01
152 singlet -60.821156 8.53 68775 145.402 2.70E-03 9.39E-02 -4.30E-02 4.78E-02 1.13E-01
153 singlet -60.820874 8.53 68837 145.272 2.82E-03 4.87E-02 5.88E-02 8.75E-02 1.16E-01
154 singlet -60.820653 8.54 68886 145.169 5.67E-02 2.82E-01 4.34E-01 4.70E-02 5.20E-01
155 singlet -60.819728 8.57 69089 144.743 1.06E-03 -4.60E-02 -3.77E-02 -3.91E-02 7.12E-02
156 singlet -60.819260 8.58 69192 144.528 2.26E-04 3.22E-02 -6.40E-04 5.81E-03 3.28E-02
157 singlet -60.818943 8.59 69261 144.383 3.29E-03 -8.81E-02 6.29E-02 -6.26E-02 1.25E-01
158 singlet -60.818300 8.60 69402 144.089 4.02E-03 1.14E-02 1.32E-01 -3.79E-02 1.38E-01
159 singlet -60.817890 8.62 69492 143.903 6.98E-03 -1.55E-01 -6.56E-02 6.73E-02 1.81E-01
160 singlet -60.817673 8.62 69540 143.804 7.31E-03 6.99E-02 3.27E-02 -1.69E-01 1.86E-01
161 singlet -60.817084 8.64 69669 143.537 1.11E-02 -1.94E-01 4.93E-03 1.21E-01 2.29E-01
162 singlet -60.816975 8.64 69693 143.488 4.48E-04 -1.74E-02 3.72E-02 -2.05E-02 4.60E-02
163 singlet -60.816761 8.65 69740 143.391 5.93E-03 -1.23E-02 -1.32E-01 -1.01E-01 1.67E-01
164 singlet -60.816182 8.66 69867 143.130 6.13E-03 -1.11E-01 1.27E-01 2.16E-02 1.70E-01
165 singlet -60.816007 8.67 69905 143.052 1.41E-02 -1.52E-01 1.98E-01 6.09E-02 2.58E-01
166 singlet -60.815730 8.67 69966 142.928 2.86E-03 -4.94E-02 -6.91E-02 -7.89E-02 1.16E-01
167 singlet -60.815667 8.68 69980 142.899 1.04E-02 1.90E-01 4.82E-02 1.04E-01 2.22E-01
168 singlet -60.815147 8.69 70094 142.667 1.12E-03 -7.19E-02 3.51E-03 -1.06E-02 7.28E-02
169 singlet -60.815037 8.69 70118 142.618 9.02E-03 1.88E-01 -8.31E-02 3.24E-03 2.05E-01
170 singlet -60.814334 8.71 70273 142.304 1.42E-03 -4.98E-02 -4.28E-02 -4.85E-02 8.17E-02
171 singlet -60.814195 8.72 70303 142.242 5.57E-02 -4.32E-01 1.28E-01 2.40E-01 5.10E-01
172 singlet -60.814005 8.72 70345 142.158 2.64E-03 -7.86E-02 7.16E-02 -3.25E-02 1.11E-01
173 singlet -60.813282 8.74 70504 141.838 7.65E-04 4.19E-02 -1.87E-02 -3.83E-02 5.98E-02
174 singlet -60.812787 8.75 70612 141.620 9.93E-03 7.59E-02 1.90E-01 6.54E-02 2.15E-01
175 singlet -60.812496 8.76 70676 141.492 2.42E-02 4.60E-02 -3.03E-01 1.36E-01 3.35E-01
176 singlet -60.812078 8.77 70768 141.309 8.17E-03 -1.37E-01 1.38E-01 -3.41E-03 1.95E-01
177 singlet -60.811012 8.80 71002 140.843 2.21E-02 -1.15E-01 5.52E-02 -2.93E-01 3.20E-01
178 singlet -60.810781 8.81 71053 140.742 1.01E-02 2.10E-01 2.75E-02 4.55E-02 2.16E-01
179 singlet -60.810453 8.82 71125 140.600 5.46E-03 7.66E-03 -1.47E-01 -6.01E-02 1.59E-01
180 singlet -60.810099 8.83 71202 140.447 1.53E-02 2.37E-01 -1.13E-01 -3.87E-02 2.66E-01
181 singlet -60.809754 8.84 71278 140.298 4.42E-03 1.32E-01 -3.79E-02 3.91E-02 1.43E-01
182 singlet -60.809041 8.86 71434 139.990 3.46E-03 1.22E-01 -2.37E-02 -1.89E-02 1.26E-01
183 singlet -60.808879 8.86 71470 139.921 1.49E-02 2.52E-02 2.76E-02 -2.59E-01 2.62E-01
184 singlet -60.808069 8.88 71648 139.573 1.05E-02 1.90E-01 2.78E-02 -1.06E-01 2.20E-01
185 singlet -60.807070 8.91 71867 139.148 9.45E-03 2.07E-02 9.40E-02 -1.84E-01 2.08E-01
186 singlet -60.806057 8.94 72089 138.718 6.24E-03 -2.20E-02 -7.42E-02 1.50E-01 1.68E-01
187 singlet -60.805837 8.94 72138 138.626 2.08E-02 1.68E-01 2.43E-01 -8.56E-02 3.08E-01
188 singlet -60.805359 8.96 72243 138.424 1.32E-02 -1.79E-01 -1.12E-01 1.25E-01 2.45E-01
189 singlet -60.805164 8.96 72285 138.342 8.45E-03 -1.10E-01 1.46E-01 -7.10E-02 1.96E-01
190 singlet -60.804869 8.97 72350 138.219 4.34E-03 2.60E-02 -5.70E-02 1.25E-01 1.40E-01
191 singlet -60.804251 8.99 72486 137.960 1.78E-03 6.55E-02 1.43E-02 6.01E-02 9.01E-02
192 singlet -60.804009 8.99 72539 137.859 3.15E-02 3.70E-01 1.01E-02 7.37E-02 3.78E-01
193 singlet -60.803829 9.00 72578 137.784 6.42E-03 1.47E-01 -7.12E-02 4.77E-02 1.70E-01
194 singlet -60.803746 9.00 72597 137.749 6.64E-03 1.69E-01 8.01E-03 3.78E-02 1.73E-01
195 singlet -60.803507 9.01 72649 137.650 3.43E-03 -5.36E-02 5.48E-02 -9.84E-02 1.24E-01
196 singlet -60.803051 9.02 72749 137.460 8.35E-03 -1.18E-01 -1.26E-01 -8.79E-02 1.94E-01
197 singlet -60.802739 9.03 72817 137.331 7.65E-03 -1.24E-01 -1.21E-01 6.58E-02 1.85E-01
198 singlet -60.802460 9.04 72879 137.216 6.70E-03 5.82E-02 -7.50E-02 1.45E-01 1.74E-01
199 singlet -60.802119 9.04 72953 137.075 2.62E-02 2.82E-01 1.11E-01 -1.62E-01 3.44E-01
200 singlet -60.801379 9.07 73116 136.770 6.73E-02 5.37E-01 1.18E-01 -1.46E-02 5.50E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.75Osc. strength : 1.64E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.2229 81a -2.3143 28.77
78a -7.2229 82a -2.0665 6.87
78a -7.2229 83a -1.6951 13.25
78a -7.2229 84a -1.6163 15.95
79a -7.2080 81a -2.3143 26.05
79a -7.2080 83a -1.6951 7.51

2 singlet∆E (eV): 3.76Osc. strength : 8.58E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.2229 81a -2.3143 24.89
78a -7.2229 83a -1.6951 5.32
78a -7.2229 84a -1.6163 2.26
79a -7.2080 81a -2.3143 27.87
79a -7.2080 82a -2.0665 9.24
79a -7.2080 83a -1.6951 2.73
79a -7.2080 84a -1.6163 26.26

3 singlet∆E (eV): 4.05Osc. strength : 2.85E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3428 82a -2.0665 7.9
80a -7.1132 81a -2.3143 85.67
80a -7.1132 83a -1.6951 2.4

4 singlet∆E (eV): 4.17Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3428 81a -2.3143 29.9
77a -7.3428 83a -1.6951 5.02
80a -7.1132 82a -2.0665 59.56
80a -7.1132 84a -1.6163 2.05

5 singlet∆E (eV): 4.20Osc. strength : 3.47E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.2229 81a -2.3143 12.48
78a -7.2229 82a -2.0665 21.41
78a -7.2229 83a -1.6951 33.29
78a -7.2229 84a -1.6163 8.37
79a -7.2080 81a -2.3143 3.69
79a -7.2080 82a -2.0665 7.34
79a -7.2080 83a -1.6951 9.63
79a -7.2080 84a -1.6163 2.56

6 singlet∆E (eV): 4.23Osc. strength : 2.91E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.2229 81a -2.3143 2.22
78a -7.2229 82a -2.0665 6.95
78a -7.2229 83a -1.6951 4.28
78a -7.2229 84a -1.6163 7.05
79a -7.2080 81a -2.3143 9.4
79a -7.2080 82a -2.0665 26.57
79a -7.2080 83a -1.6951 18.12
79a -7.2080 84a -1.6163 24.48

7 singlet∆E (eV): 4.38Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3428 81a -2.3143 58.22
77a -7.3428 82a -2.0665 1.91
77a -7.3428 83a -1.6951 1.45
80a -7.1132 82a -2.0665 34.81

8 singlet∆E (eV): 4.46Osc. strength : 8.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -8.6017 81a -2.3143 1.05
77a -7.3428 81a -2.3143 1.66
77a -7.3428 82a -2.0665 80.83
80a -7.1132 81a -2.3143 9.25
80a -7.1132 82a -2.0665 1.08
80a -7.1132 83a -1.6951 3.52

9 singlet∆E (eV): 4.56Osc. strength : 1.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.2229 81a -2.3143 10.14
78a -7.2229 82a -2.0665 9.24
78a -7.2229 83a -1.6951 1.19
78a -7.2229 84a -1.6163 1.12
79a -7.2080 81a -2.3143 24.13
79a -7.2080 82a -2.0665 45.99
79a -7.2080 83a -1.6951 2.21
79a -7.2080 84a -1.6163 5.58

10 singlet∆E (eV): 4.58Osc. strength : 9.19E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.2229 81a -2.3143 19.84
78a -7.2229 82a -2.0665 53.82
78a -7.2229 83a -1.6951 4.6
78a -7.2229 84a -1.6163 1.87
79a -7.2080 81a -2.3143 7.62
79a -7.2080 82a -2.0665 9.74
79a -7.2080 83a -1.6951 1.54

11 singlet∆E (eV): 4.79Osc. strength : 5.61E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3428 82a -2.0665 6.29
80a -7.1132 83a -1.6951 85.72
80a -7.1132 84a -1.6163 1.61

12 singlet∆E (eV): 4.99Osc. strength : 6.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3428 83a -1.6951 21.27
80a -7.1132 83a -1.6951 1.82
80a -7.1132 84a -1.6163 74.48

13 singlet∆E (eV): 5.08Osc. strength : 1.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.2229 83a -1.6951 14.74
78a -7.2229 84a -1.6163 7.58
79a -7.2080 83a -1.6951 51.66
79a -7.2080 84a -1.6163 23.91

14 singlet∆E (eV): 5.11Osc. strength : 3.30E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3428 81a -2.3143 5.18
77a -7.3428 83a -1.6951 59.45
77a -7.3428 84a -1.6163 3.93
78a -7.2229 83a -1.6951 2.24
78a -7.2229 84a -1.6163 4.45
79a -7.2080 84a -1.6163 1.73
80a -7.1132 82a -2.0665 1.4
80a -7.1132 84a -1.6163 14.81

15 singlet∆E (eV): 5.12Osc. strength : 2.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3428 83a -1.6951 5.18
78a -7.2229 83a -1.6951 20.06
78a -7.2229 84a -1.6163 50.59
79a -7.2080 83a -1.6951 5.8
79a -7.2080 84a -1.6163 13.98
80a -7.1132 84a -1.6163 1.68

16 singlet∆E (eV): 5.14Osc. strength : 3.31E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -8.6017 81a -2.3143 1.89
77a -7.3428 83a -1.6951 2.98
77a -7.3428 84a -1.6163 87.22
80a -7.1132 83a -1.6951 2.07

17 singlet∆E (eV): 5.50Osc. strength : 6.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.3719 81a -2.3143 7.37
73a -9.3719 83a -1.6951 2.37
74a -9.3317 81a -2.3143 9.78
74a -9.3317 82a -2.0665 17.78
74a -9.3317 83a -1.6951 2.91
76a -8.6017 81a -2.3143 51.19
77a -7.3428 84a -1.6163 1.46

18 singlet∆E (eV): 5.54Osc. strength : 1.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.3719 81a -2.3143 2.19
73a -9.3719 82a -2.0665 34
73a -9.3719 84a -1.6163 2.48
74a -9.3317 81a -2.3143 31.17
74a -9.3317 82a -2.0665 1.28
74a -9.3317 83a -1.6951 9.57
75a -8.7598 82a -2.0665 1.16
76a -8.6017 81a -2.3143 12.12
76a -8.6017 82a -2.0665 1.47

19 singlet∆E (eV): 5.56Osc. strength : 2.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.3719 81a -2.3143 24.58
73a -9.3719 82a -2.0665 8.29
73a -9.3719 83a -1.6951 7.86
73a -9.3719 84a -1.6163 1.68
74a -9.3317 82a -2.0665 21.34
74a -9.3317 84a -1.6163 1.52
75a -8.7598 81a -2.3143 3.84
76a -8.6017 81a -2.3143 24.55

20 singlet∆E (eV): 5.62Osc. strength : 4.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.3719 81a -2.3143 1.14
75a -8.7598 81a -2.3143 84.08
76a -8.6017 82a -2.0665 7.68

21 singlet∆E (eV): 5.79Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -10.5157 84a -1.6163 1.03
75a -8.7598 81a -2.3143 5.44
75a -8.7598 83a -1.6951 2.51
76a -8.6017 82a -2.0665 81.41
76a -8.6017 84a -1.6163 1.48

22 singlet∆E (eV): 5.82Osc. strength : 2.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3428 86a -0.1649 9.29
77a -7.3428 87a 0.0878 1.83
80a -7.1132 85a -0.4707 84.64
80a -7.1132 88a 0.1312 1.52

23 singlet∆E (eV): 5.89Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7598 82a -2.0665 74.49
75a -8.7598 84a -1.6163 4.22
76a -8.6017 83a -1.6951 11.65
78a -7.2229 85a -0.4707 1.8

24 singlet∆E (eV): 5.90Osc. strength : 8.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.2229 86a -0.1649 15.37
78a -7.2229 87a 0.0878 5.59
79a -7.2080 85a -0.4707 57.69
79a -7.2080 86a -0.1649 8.01
79a -7.2080 88a 0.1312 7.39

25 singlet∆E (eV): 5.91Osc. strength : 9.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7598 82a -2.0665 1.04
76a -8.6017 83a -1.6951 1.97
78a -7.2229 85a -0.4707 57.49
78a -7.2229 86a -0.1649 2.95
78a -7.2229 87a 0.0878 4.77
78a -7.2229 88a 0.1312 4.54
79a -7.2080 86a -0.1649 16.71
79a -7.2080 87a 0.0878 5.19

26 singlet∆E (eV): 5.95Osc. strength : 3.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3428 85a -0.4707 51.48
77a -7.3428 88a 0.1312 2.53
80a -7.1132 86a -0.1649 36.89
80a -7.1132 87a 0.0878 4.66

27 singlet∆E (eV): 6.10Osc. strength : 1.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.3719 81a -2.3143 2.87
73a -9.3719 82a -2.0665 19.49
73a -9.3719 84a -1.6163 5.89
74a -9.3317 81a -2.3143 48.43
74a -9.3317 82a -2.0665 4.25
74a -9.3317 83a -1.6951 7.5
75a -8.7598 83a -1.6951 5.53
76a -8.6017 84a -1.6163 3.48

28 singlet∆E (eV): 6.13Osc. strength : 7.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.3719 81a -2.3143 51.6
73a -9.3719 82a -2.0665 1.43
73a -9.3719 83a -1.6951 5.49
73a -9.3719 84a -1.6163 1.98
74a -9.3317 81a -2.3143 2.02
74a -9.3317 82a -2.0665 19.94
74a -9.3317 83a -1.6951 1.46
74a -9.3317 84a -1.6163 6.03
75a -8.7598 84a -1.6163 1.31
76a -8.6017 83a -1.6951 5.05

29 singlet∆E (eV): 6.25Osc. strength : 5.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -9.3317 81a -2.3143 3.91
75a -8.7598 81a -2.3143 1.65
75a -8.7598 82a -2.0665 1.41
75a -8.7598 83a -1.6951 4.1
75a -8.7598 84a -1.6163 1.06
76a -8.6017 82a -2.0665 1.46
76a -8.6017 83a -1.6951 21.98
76a -8.6017 84a -1.6163 54.44
79a -7.2080 85a -0.4707 1.13

30 singlet∆E (eV): 6.29Osc. strength : 2.22E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -10.5157 81a -2.3143 1.14
73a -9.3719 81a -2.3143 4.85
73a -9.3719 82a -2.0665 1.22
75a -8.7598 82a -2.0665 5.2
75a -8.7598 83a -1.6951 5.55
75a -8.7598 84a -1.6163 5.3
76a -8.6017 83a -1.6951 50.08
76a -8.6017 84a -1.6163 16.51

31 singlet∆E (eV): 6.33Osc. strength : 4.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3428 85a -0.4707 16.33
77a -7.3428 86a -0.1649 15.03
77a -7.3428 87a 0.0878 3.44
77a -7.3428 91a 0.6061 1.13
80a -7.1132 85a -0.4707 7.25
80a -7.1132 86a -0.1649 23.86
80a -7.1132 87a 0.0878 6.05
80a -7.1132 88a 0.1312 16.89
80a -7.1132 90a 0.5697 2.37
80a -7.1132 93a 0.7393 1.41

32 singlet∆E (eV): 6.37Osc. strength : 3.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.3719 82a -2.0665 2.1
74a -9.3317 81a -2.3143 1.5
75a -8.7598 83a -1.6951 61.74
76a -8.6017 84a -1.6163 15.47
77a -7.3428 85a -0.4707 2.01
78a -7.2229 87a 0.0878 1.36
79a -7.2080 85a -0.4707 1.59
80a -7.1132 86a -0.1649 1.51
80a -7.1132 88a 0.1312 1.1

33 singlet∆E (eV): 6.38Osc. strength : 3.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7598 83a -1.6951 5.42
77a -7.3428 85a -0.4707 22.98
77a -7.3428 86a -0.1649 7.67
77a -7.3428 87a 0.0878 5.94
77a -7.3428 88a 0.1312 1.18
77a -7.3428 90a 0.5697 1.39
80a -7.1132 85a -0.4707 2.17
80a -7.1132 86a -0.1649 22.86
80a -7.1132 87a 0.0878 4.22
80a -7.1132 88a 0.1312 14.86

34 singlet∆E (eV): 6.40Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7598 83a -1.6951 1.35
75a -8.7598 84a -1.6163 4.06
78a -7.2229 85a -0.4707 13.71
78a -7.2229 86a -0.1649 5.92
78a -7.2229 88a 0.1312 2.99
79a -7.2080 85a -0.4707 25.86
79a -7.2080 86a -0.1649 29.75
79a -7.2080 87a 0.0878 1.38
79a -7.2080 88a 0.1312 7.25
79a -7.2080 90a 0.5697 1.8

35 singlet∆E (eV): 6.43Osc. strength : 8.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.3719 82a -2.0665 2.3
73a -9.3719 83a -1.6951 1.51
73a -9.3719 84a -1.6163 1.26
74a -9.3317 82a -2.0665 1.23
75a -8.7598 83a -1.6951 3.35
75a -8.7598 84a -1.6163 16.56
78a -7.2229 85a -0.4707 14.62
78a -7.2229 86a -0.1649 18.46
78a -7.2229 87a 0.0878 10.25
78a -7.2229 88a 0.1312 3.74

36 singlet∆E (eV): 6.44Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.3719 82a -2.0665 2.71
73a -9.3719 83a -1.6951 15.43
74a -9.3317 82a -2.0665 27.11
74a -9.3317 83a -1.6951 32.06
74a -9.3317 84a -1.6163 11.8
75a -8.7598 84a -1.6163 1.58
78a -7.2229 85a -0.4707 1.34
79a -7.2080 86a -0.1649 1.05

37 singlet∆E (eV): 6.46Osc. strength : 2.27E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -10.5157 81a -2.3143 1.05
73a -9.3719 81a -2.3143 1.48
73a -9.3719 82a -2.0665 9.55
73a -9.3719 84a -1.6163 7.73
74a -9.3317 83a -1.6951 9.3
75a -8.7598 82a -2.0665 2.74
75a -8.7598 83a -1.6951 3.51
75a -8.7598 84a -1.6163 30.4
78a -7.2229 85a -0.4707 6.06
78a -7.2229 86a -0.1649 5.7

38 singlet∆E (eV): 6.46Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.3719 84a -1.6163 1.13
77a -7.3428 85a -0.4707 2.46
77a -7.3428 86a -0.1649 3.41
77a -7.3428 87a 0.0878 1.23
77a -7.3428 88a 0.1312 8.02
77a -7.3428 89a 0.4367 3.05
80a -7.1132 86a -0.1649 5.39
80a -7.1132 87a 0.0878 56.88
80a -7.1132 88a 0.1312 8.54

39 singlet∆E (eV): 6.49Osc. strength : 9.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.3719 82a -2.0665 13.14
73a -9.3719 83a -1.6951 14.35
73a -9.3719 84a -1.6163 22.56
74a -9.3317 82a -2.0665 2.94
74a -9.3317 83a -1.6951 5.21
74a -9.3317 84a -1.6163 6.23
75a -8.7598 82a -2.0665 1.74
75a -8.7598 84a -1.6163 23.17
79a -7.2080 86a -0.1649 2.33

40 singlet∆E (eV): 6.57Osc. strength : 4.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3428 86a -0.1649 10.53
77a -7.3428 87a 0.0878 1.77
78a -7.2229 86a -0.1649 22.32
78a -7.2229 87a 0.0878 22.86
78a -7.2229 88a 0.1312 1.43
78a -7.2229 89a 0.4367 6.22
78a -7.2229 92a 0.6970 1.94
79a -7.2080 86a -0.1649 7.87
79a -7.2080 87a 0.0878 10.85
80a -7.1132 88a 0.1312 5.3

41 singlet∆E (eV): 6.58Osc. strength : 2.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3428 86a -0.1649 35.8
77a -7.3428 87a 0.0878 10.04
77a -7.3428 88a 0.1312 1.98
78a -7.2229 86a -0.1649 7.76
78a -7.2229 87a 0.0878 8.15
79a -7.2080 89a 0.4367 1.16
80a -7.1132 88a 0.1312 16.87
80a -7.1132 89a 0.4367 9.19

42 singlet∆E (eV): 6.60Osc. strength : 6.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7598 84a -1.6163 1.97
77a -7.3428 87a 0.0878 1.47
78a -7.2229 86a -0.1649 5.41
78a -7.2229 87a 0.0878 6.52
78a -7.2229 88a 0.1312 5.08
78a -7.2229 89a 0.4367 1.93
78a -7.2229 92a 0.6970 1.38
79a -7.2080 86a -0.1649 12.27
79a -7.2080 87a 0.0878 19.75
79a -7.2080 88a 0.1312 19.47

43 singlet∆E (eV): 6.68Osc. strength : 6.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3428 86a -0.1649 6.74
77a -7.3428 87a 0.0878 19.01
77a -7.3428 91a 0.6061 2.51
77a -7.3428 92a 0.6970 5.15
77a -7.3428 93a 0.7393 1.29
80a -7.1132 85a -0.4707 1.48
80a -7.1132 87a 0.0878 2.08
80a -7.1132 88a 0.1312 10.26
80a -7.1132 89a 0.4367 31.19
80a -7.1132 93a 0.7393 10.12

44 singlet∆E (eV): 6.69Osc. strength : 1.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.2229 86a -0.1649 2.33
78a -7.2229 92a 0.6970 11.64
78a -7.2229 93a 0.7393 4.89
78a -7.2229 94a 0.8039 2.55
79a -7.2080 86a -0.1649 2.18
79a -7.2080 88a 0.1312 9.42
79a -7.2080 89a 0.4367 3.1
79a -7.2080 90a 0.5697 1.62
79a -7.2080 92a 0.6970 6.61
79a -7.2080 93a 0.7393 47.4

45 singlet∆E (eV): 6.69Osc. strength : 2.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.2229 86a -0.1649 2.12
78a -7.2229 88a 0.1312 5.04
78a -7.2229 89a 0.4367 4.78
78a -7.2229 92a 0.6970 23.13
78a -7.2229 93a 0.7393 21.9
78a -7.2229 94a 0.8039 9.47
79a -7.2080 86a -0.1649 1.55
79a -7.2080 92a 0.6970 16.66
79a -7.2080 94a 0.8039 4.6

46 singlet∆E (eV): 6.72Osc. strength : 1.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3428 88a 0.1312 21.48
77a -7.3428 89a 0.4367 8.86
77a -7.3428 92a 0.6970 1.6
77a -7.3428 93a 0.7393 12.62
80a -7.1132 86a -0.1649 3.66
80a -7.1132 87a 0.0878 5.04
80a -7.1132 88a 0.1312 1.19
80a -7.1132 91a 0.6061 11.83
80a -7.1132 92a 0.6970 15.69
80a -7.1132 94a 0.8039 4.93

47 singlet∆E (eV): 6.78Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3428 87a 0.0878 17.07
77a -7.3428 92a 0.6970 10.6
77a -7.3428 93a 0.7393 2.64
77a -7.3428 94a 0.8039 2.04
78a -7.2229 88a 0.1312 4.83
79a -7.2080 86a -0.1649 1.11
79a -7.2080 87a 0.0878 3.19
79a -7.2080 88a 0.1312 1.24
79a -7.2080 91a 0.6061 1.63
80a -7.1132 87a 0.0878 2.86

48 singlet∆E (eV): 6.79Osc. strength : 2.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3428 88a 0.1312 2.65
77a -7.3428 93a 0.7393 1.39
78a -7.2229 86a -0.1649 3.31
78a -7.2229 87a 0.0878 12.87
78a -7.2229 88a 0.1312 11.39
78a -7.2229 91a 0.6061 5.84
78a -7.2229 92a 0.6970 3.19
79a -7.2080 87a 0.0878 6.18
79a -7.2080 88a 0.1312 30.64
79a -7.2080 89a 0.4367 4.24

49 singlet∆E (eV): 6.80Osc. strength : 5.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3428 87a 0.0878 3.6
77a -7.3428 92a 0.6970 1.11
77a -7.3428 93a 0.7393 1.24
78a -7.2229 88a 0.1312 35.03
78a -7.2229 89a 0.4367 2.91
78a -7.2229 93a 0.7393 1.94
78a -7.2229 96a 1.1496 1.29
79a -7.2080 86a -0.1649 2.39
79a -7.2080 87a 0.0878 24.6
79a -7.2080 88a 0.1312 1.81

50 singlet∆E (eV): 6.82Osc. strength : 8.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3428 88a 0.1312 31.68
77a -7.3428 92a 0.6970 3.09
77a -7.3428 93a 0.7393 7.41
77a -7.3428 94a 0.8039 1.18
78a -7.2229 87a 0.0878 3.16
78a -7.2229 88a 0.1312 5.32
78a -7.2229 92a 0.6970 1.26
79a -7.2080 88a 0.1312 3.22
80a -7.1132 87a 0.0878 3.4
80a -7.1132 88a 0.1312 2.02

51 singlet∆E (eV): 6.93Osc. strength : 1.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3428 86a -0.1649 4.57
77a -7.3428 87a 0.0878 6.29
77a -7.3428 91a 0.6061 3.63
77a -7.3428 92a 0.6970 3
77a -7.3428 94a 0.8039 2.12
80a -7.1132 89a 0.4367 19.58
80a -7.1132 90a 0.5697 34.23
80a -7.1132 91a 0.6061 5.44
80a -7.1132 93a 0.7393 8.38
80a -7.1132 95a 0.8595 1.67

52 singlet∆E (eV): 6.97Osc. strength : 1.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.3719 83a -1.6951 44.01
73a -9.3719 84a -1.6163 31.55
74a -9.3317 83a -1.6951 11.4
74a -9.3317 84a -1.6163 10.53

53 singlet∆E (eV): 6.97Osc. strength : 3.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.3719 83a -1.6951 3.69
73a -9.3719 84a -1.6163 18.72
74a -9.3317 83a -1.6951 14.01
74a -9.3317 84a -1.6163 60.21

54 singlet∆E (eV): 6.98Osc. strength : 9.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3428 87a 0.0878 6.39
77a -7.3428 88a 0.1312 2.18
77a -7.3428 89a 0.4367 6.03
77a -7.3428 90a 0.5697 1.19
77a -7.3428 93a 0.7393 1.34
78a -7.2229 87a 0.0878 1.14
78a -7.2229 89a 0.4367 4.71
78a -7.2229 90a 0.5697 1.51
78a -7.2229 91a 0.6061 1.21
79a -7.2080 87a 0.0878 6.98

55 singlet∆E (eV): 6.99Osc. strength : 4.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3428 87a 0.0878 1.24
77a -7.3428 88a 0.1312 2.25
77a -7.3428 89a 0.4367 8.15
77a -7.3428 90a 0.5697 6.91
77a -7.3428 93a 0.7393 1.5
78a -7.2229 87a 0.0878 3.5
78a -7.2229 89a 0.4367 1.75
78a -7.2229 91a 0.6061 2.88
79a -7.2080 87a 0.0878 4.29
79a -7.2080 88a 0.1312 1.1

56 singlet∆E (eV): 7.01Osc. strength : 5.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3428 88a 0.1312 2.35
78a -7.2229 86a -0.1649 2.13
78a -7.2229 87a 0.0878 2.31
78a -7.2229 88a 0.1312 6.11
78a -7.2229 89a 0.4367 24.02
78a -7.2229 90a 0.5697 26.08
78a -7.2229 91a 0.6061 2.27
78a -7.2229 94a 0.8039 2.57
78a -7.2229 97a 1.1745 1.56
78a -7.2229 98a 1.3486 1.12

57 singlet∆E (eV): 7.04Osc. strength : 1.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -10.7114 81a -2.3143 11.12
72a -10.3531 81a -2.3143 71.37
77a -7.3428 87a 0.0878 1.93
77a -7.3428 88a 0.1312 1.3
80a -7.1132 89a 0.4367 2.83
80a -7.1132 90a 0.5697 1.96

58 singlet∆E (eV): 7.05Osc. strength : 1.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -10.7114 81a -2.3143 1.41
72a -10.3531 81a -2.3143 9.66
77a -7.3428 87a 0.0878 12.56
77a -7.3428 88a 0.1312 7.38
77a -7.3428 89a 0.4367 2.91
77a -7.3428 90a 0.5697 2.91
78a -7.2229 89a 0.4367 2.22
80a -7.1132 89a 0.4367 17.42
80a -7.1132 90a 0.5697 18.27
80a -7.1132 91a 0.6061 11.56

59 singlet∆E (eV): 7.14Osc. strength : 4.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.2229 87a 0.0878 2.85
78a -7.2229 90a 0.5697 8.62
79a -7.2080 86a -0.1649 1.35
79a -7.2080 87a 0.0878 4.74
79a -7.2080 89a 0.4367 8.6
79a -7.2080 90a 0.5697 51.8
79a -7.2080 93a 0.7393 3.82
79a -7.2080 95a 0.8595 3.9
79a -7.2080 96a 1.1496 1.92
79a -7.2080 97a 1.1745 1.02

60 singlet∆E (eV): 7.16Osc. strength : 1.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -8.6017 85a -0.4707 1.63
77a -7.3428 88a 0.1312 3.54
77a -7.3428 89a 0.4367 4.12
77a -7.3428 92a 0.6970 3.3
77a -7.3428 94a 0.8039 3.53
78a -7.2229 87a 0.0878 1.14
78a -7.2229 89a 0.4367 3.55
78a -7.2229 90a 0.5697 3.98
79a -7.2080 89a 0.4367 1.82
79a -7.2080 90a 0.5697 2.34

61 singlet∆E (eV): 7.16Osc. strength : 5.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.2229 87a 0.0878 4.55
78a -7.2229 89a 0.4367 17.24
78a -7.2229 90a 0.5697 34.6
78a -7.2229 91a 0.6061 4.07
78a -7.2229 93a 0.7393 3.72
78a -7.2229 96a 1.1496 1.59
79a -7.2080 87a 0.0878 2.42
79a -7.2080 89a 0.4367 2.28
79a -7.2080 90a 0.5697 2.74
79a -7.2080 91a 0.6061 1.34

62 singlet∆E (eV): 7.19Osc. strength : 2.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3428 88a 0.1312 1.57
77a -7.3428 90a 0.5697 40.61
79a -7.2080 89a 0.4367 2.07
79a -7.2080 94a 0.8039 1.99
79a -7.2080 95a 0.8595 1.03
80a -7.1132 91a 0.6061 19.8
80a -7.1132 95a 0.8595 17.82
80a -7.1132 97a 1.1745 2.65

63 singlet∆E (eV): 7.20Osc. strength : 1.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7598 85a -0.4707 1.77
77a -7.3428 87a 0.0878 1.41
77a -7.3428 88a 0.1312 2.9
77a -7.3428 89a 0.4367 25.29
77a -7.3428 90a 0.5697 17.48
77a -7.3428 91a 0.6061 2.15
77a -7.3428 93a 0.7393 3.42
77a -7.3428 95a 0.8595 6.29
80a -7.1132 87a 0.0878 2.28
80a -7.1132 91a 0.6061 5.01

64 singlet∆E (eV): 7.24Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.9509 81a -2.3143 1.15
70a -10.7114 82a -2.0665 6.73
71a -10.5157 81a -2.3143 3.66
72a -10.3531 82a -2.0665 60.71
77a -7.3428 89a 0.4367 7.59
77a -7.3428 94a 0.8039 1.01
77a -7.3428 95a 0.8595 1.69
80a -7.1132 91a 0.6061 2.81
80a -7.1132 92a 0.6970 2.39
80a -7.1132 95a 0.8595 3.21

65 singlet∆E (eV): 7.24Osc. strength : 4.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -10.7114 81a -2.3143 1.24
70a -10.7114 82a -2.0665 1.59
72a -10.3531 82a -2.0665 16.65
77a -7.3428 89a 0.4367 19.61
77a -7.3428 94a 0.8039 3.88
77a -7.3428 95a 0.8595 8.93
80a -7.1132 91a 0.6061 4.71
80a -7.1132 92a 0.6970 11.71
80a -7.1132 94a 0.8039 6.38
80a -7.1132 95a 0.8595 14.31

66 singlet∆E (eV): 7.26Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -8.6017 85a -0.4707 1.78
77a -7.3428 91a 0.6061 1.71
78a -7.2229 88a 0.1312 1.56
78a -7.2229 91a 0.6061 6.35
78a -7.2229 92a 0.6970 1.38
78a -7.2229 94a 0.8039 7.63
79a -7.2080 88a 0.1312 4.9
79a -7.2080 89a 0.4367 2.37
79a -7.2080 90a 0.5697 1.19
79a -7.2080 91a 0.6061 20.22

67 singlet∆E (eV): 7.27Osc. strength : 8.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -10.3531 82a -2.0665 1.02
77a -7.3428 91a 0.6061 3.97
78a -7.2229 88a 0.1312 2.6
78a -7.2229 89a 0.4367 14.84
78a -7.2229 91a 0.6061 9.58
78a -7.2229 94a 0.8039 4.43
78a -7.2229 95a 0.8595 18.18
78a -7.2229 101a 1.5922 1.1
79a -7.2080 90a 0.5697 1.12
79a -7.2080 91a 0.6061 29.45

68 singlet∆E (eV): 7.28Osc. strength : 2.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3428 90a 0.5697 2.75
78a -7.2229 91a 0.6061 27.73
78a -7.2229 92a 0.6970 1.55
78a -7.2229 94a 0.8039 1.08
78a -7.2229 95a 0.8595 1.69
78a -7.2229 101a 1.5922 1.17
79a -7.2080 88a 0.1312 2.24
79a -7.2080 89a 0.4367 11.67
79a -7.2080 91a 0.6061 8.56
79a -7.2080 92a 0.6970 2.84

69 singlet∆E (eV): 7.28Osc. strength : 1.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7598 86a -0.1649 2.68
75a -8.7598 87a 0.0878 1.44
76a -8.6017 85a -0.4707 80.15
78a -7.2229 91a 0.6061 1.41
79a -7.2080 94a 0.8039 1.22
80a -7.1132 94a 0.8039 1.32
80a -7.1132 95a 0.8595 2.18

70 singlet∆E (eV): 7.31Osc. strength : 1.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -8.6017 85a -0.4707 2.77
77a -7.3428 90a 0.5697 1.14
77a -7.3428 91a 0.6061 46.29
78a -7.2229 88a 0.1312 1.1
78a -7.2229 89a 0.4367 1.7
78a -7.2229 91a 0.6061 13.48
78a -7.2229 95a 0.8595 5.67
78a -7.2229 96a 1.1496 1.05
79a -7.2080 91a 0.6061 3.57
79a -7.2080 95a 0.8595 2.77

71 singlet∆E (eV): 7.32Osc. strength : 8.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3428 91a 0.6061 22.14
78a -7.2229 91a 0.6061 9.97
78a -7.2229 95a 0.8595 37.32
78a -7.2229 96a 1.1496 1.82
78a -7.2229 99a 1.4013 1.11
79a -7.2080 91a 0.6061 1.59
79a -7.2080 95a 0.8595 9.72
80a -7.1132 89a 0.4367 1.44

72 singlet∆E (eV): 7.40Osc. strength : 2.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.9509 81a -2.3143 9.45
70a -10.7114 81a -2.3143 24.52
70a -10.7114 82a -2.0665 3.03
71a -10.5157 81a -2.3143 13.09
72a -10.3531 81a -2.3143 2.23
72a -10.3531 82a -2.0665 2.05
75a -8.7598 85a -0.4707 33.46
76a -8.6017 86a -0.1649 2.88
76a -8.6017 87a 0.0878 1.42

73 singlet∆E (eV): 7.40Osc. strength : 2.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.9509 81a -2.3143 7.7
70a -10.7114 81a -2.3143 15.73
70a -10.7114 82a -2.0665 3.03
71a -10.5157 81a -2.3143 8.92
72a -10.3531 81a -2.3143 1.42
72a -10.3531 82a -2.0665 1.25
75a -8.7598 85a -0.4707 44.93
76a -8.6017 86a -0.1649 4.73
76a -8.6017 87a 0.0878 1.49
77a -7.3428 90a 0.5697 1.92

74 singlet∆E (eV): 7.46Osc. strength : 3.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.5837 81a -2.3143 1.66
70a -10.7114 81a -2.3143 19.29
71a -10.5157 81a -2.3143 23.78
71a -10.5157 82a -2.0665 2.51
72a -10.3531 81a -2.3143 3.18
77a -7.3428 92a 0.6970 7.18
77a -7.3428 94a 0.8039 16
77a -7.3428 95a 0.8595 2.79
80a -7.1132 92a 0.6970 1.15
80a -7.1132 94a 0.8039 4.69

75 singlet∆E (eV): 7.47Osc. strength : 1.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.5837 81a -2.3143 1.1
70a -10.7114 81a -2.3143 7.77
71a -10.5157 81a -2.3143 10.6
71a -10.5157 82a -2.0665 2.54
72a -10.3531 81a -2.3143 1.21
77a -7.3428 92a 0.6970 2.55
77a -7.3428 94a 0.8039 18.27
77a -7.3428 95a 0.8595 11.09
78a -7.2229 92a 0.6970 4.39
78a -7.2229 94a 0.8039 7.08

76 singlet∆E (eV): 7.47Osc. strength : 2.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -10.7114 81a -2.3143 2.64
71a -10.5157 81a -2.3143 5.34
71a -10.5157 82a -2.0665 1.31
77a -7.3428 94a 0.8039 1.17
78a -7.2229 88a 0.1312 1.31
78a -7.2229 89a 0.4367 2.2
78a -7.2229 90a 0.5697 2.98
78a -7.2229 92a 0.6970 11.24
78a -7.2229 93a 0.7393 1.24
78a -7.2229 94a 0.8039 29.73

77 singlet∆E (eV): 7.48Osc. strength : 6.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3428 95a 0.8595 1.06
78a -7.2229 90a 0.5697 1.09
78a -7.2229 92a 0.6970 10.1
78a -7.2229 94a 0.8039 2.38
78a -7.2229 95a 0.8595 11.36
78a -7.2229 101a 1.5922 1.11
79a -7.2080 88a 0.1312 1.22
79a -7.2080 89a 0.4367 2.36
79a -7.2080 90a 0.5697 7.45
79a -7.2080 92a 0.6970 8.7

78 singlet∆E (eV): 7.50Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -10.7114 81a -2.3143 1.07
71a -10.5157 81a -2.3143 1.32
77a -7.3428 90a 0.5697 1.38
77a -7.3428 92a 0.6970 26.57
77a -7.3428 94a 0.8039 1.72
77a -7.3428 95a 0.8595 31.92
80a -7.1132 89a 0.4367 1.13
80a -7.1132 92a 0.6970 1.37
80a -7.1132 93a 0.7393 3.01
80a -7.1132 94a 0.8039 1.76

79 singlet∆E (eV): 7.56Osc. strength : 5.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -10.7114 82a -2.0665 1.33
77a -7.3428 92a 0.6970 8.67
77a -7.3428 93a 0.7393 3.48
77a -7.3428 94a 0.8039 21.49
77a -7.3428 95a 0.8595 11.48
80a -7.1132 93a 0.7393 20.9
80a -7.1132 96a 1.1496 18.54
80a -7.1132 99a 1.4013 1.59

80 singlet∆E (eV): 7.57Osc. strength : 1.97E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3428 90a 0.5697 3.94
77a -7.3428 92a 0.6970 1.83
77a -7.3428 93a 0.7393 45.71
77a -7.3428 94a 0.8039 1.57
77a -7.3428 95a 0.8595 1.15
80a -7.1132 92a 0.6970 19.91
80a -7.1132 93a 0.7393 1.48
80a -7.1132 94a 0.8039 11.25
80a -7.1132 95a 0.8595 5.08
80a -7.1132 98a 1.3486 2.25

81 singlet∆E (eV): 7.60Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.9509 81a -2.3143 6.76
69a -10.9509 82a -2.0665 11.09
70a -10.7114 82a -2.0665 15.42
71a -10.5157 81a -2.3143 3.36
71a -10.5157 82a -2.0665 37.27
72a -10.3531 82a -2.0665 1.02
78a -7.2229 93a 0.7393 6.02
79a -7.2080 92a 0.6970 4.19
79a -7.2080 94a 0.8039 2.59
79a -7.2080 95a 0.8595 1.56

82 singlet∆E (eV): 7.60Osc. strength : 3.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.9509 82a -2.0665 1.83
70a -10.7114 82a -2.0665 2.84
71a -10.5157 82a -2.0665 5.62
78a -7.2229 90a 0.5697 2.21
78a -7.2229 93a 0.7393 45.63
78a -7.2229 94a 0.8039 2.26
79a -7.2080 92a 0.6970 13.74
79a -7.2080 93a 0.7393 1.64
79a -7.2080 94a 0.8039 11.21
79a -7.2080 95a 0.8595 4.66

83 singlet∆E (eV): 7.60Osc. strength : 3.32E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.2229 92a 0.6970 15.91
78a -7.2229 93a 0.7393 4.75
78a -7.2229 94a 0.8039 13.16
78a -7.2229 95a 0.8595 5.53
79a -7.2080 90a 0.5697 3
79a -7.2080 92a 0.6970 13.12
79a -7.2080 93a 0.7393 27.04
79a -7.2080 94a 0.8039 7.26
79a -7.2080 95a 0.8595 5.52

84 singlet∆E (eV): 7.62Osc. strength : 9.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.9509 81a -2.3143 1.16
70a -10.7114 82a -2.0665 1.36
77a -7.3428 90a 0.5697 2.84
77a -7.3428 91a 0.6061 2.47
77a -7.3428 92a 0.6970 15.57
77a -7.3428 93a 0.7393 2.98
77a -7.3428 95a 0.8595 1
77a -7.3428 98a 1.3486 1.2
80a -7.1132 93a 0.7393 5.01
80a -7.1132 95a 0.8595 1.04

85 singlet∆E (eV): 7.64Osc. strength : 6.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.5837 82a -2.0665 1.97
69a -10.9509 81a -2.3143 1.34
70a -10.7114 82a -2.0665 47.18
71a -10.5157 81a -2.3143 2
71a -10.5157 82a -2.0665 26.35
71a -10.5157 83a -1.6951 2.3
72a -10.3531 82a -2.0665 6.55

86 singlet∆E (eV): 7.67Osc. strength : 5.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -10.7114 82a -2.0665 1.82
72a -10.3531 83a -1.6951 1.84
77a -7.3428 90a 0.5697 4.19
77a -7.3428 91a 0.6061 3.4
77a -7.3428 94a 0.8039 5.89
78a -7.2229 96a 1.1496 1.72
79a -7.2080 96a 1.1496 2.12
80a -7.1132 96a 1.1496 13.7
80a -7.1132 97a 1.1745 48.51
80a -7.1132 101a 1.5922 1.21

87 singlet∆E (eV): 7.68Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.9509 81a -2.3143 27.04
69a -10.9509 82a -2.0665 1.64
71a -10.5157 81a -2.3143 5.3
72a -10.3531 81a -2.3143 1.41
72a -10.3531 83a -1.6951 4.09
76a -8.6017 86a -0.1649 2.76
78a -7.2229 97a 1.1745 2.23
78a -7.2229 98a 1.3486 1.27
78a -7.2229 101a 1.5922 1.2
79a -7.2080 90a 0.5697 1.67

88 singlet∆E (eV): 7.69Osc. strength : 9.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.9509 81a -2.3143 1.13
76a -8.6017 86a -0.1649 2.25
78a -7.2229 90a 0.5697 2.54
78a -7.2229 91a 0.6061 2.96
78a -7.2229 92a 0.6970 1.51
78a -7.2229 96a 1.1496 44.66
78a -7.2229 98a 1.3486 1.1
78a -7.2229 100a 1.5521 5.58
78a -7.2229 102a 1.6822 1.16
78a -7.2229 103a 1.7599 1.2

89 singlet∆E (eV): 7.70Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.9509 81a -2.3143 16.61
69a -10.9509 82a -2.0665 1.43
70a -10.7114 81a -2.3143 1.18
71a -10.5157 81a -2.3143 3.44
72a -10.3531 81a -2.3143 1.16
76a -8.6017 86a -0.1649 6.28
78a -7.2229 91a 0.6061 1.24
78a -7.2229 92a 0.6970 1.9
78a -7.2229 97a 1.1745 5.41
78a -7.2229 98a 1.3486 2.3

90 singlet∆E (eV): 7.71Osc. strength : 8.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.9509 81a -2.3143 2.98
69a -10.9509 82a -2.0665 2.04
72a -10.3531 83a -1.6951 2.39
75a -8.7598 85a -0.4707 6.51
75a -8.7598 86a -0.1649 2.24
75a -8.7598 88a 0.1312 1.26
75a -8.7598 90a 0.5697 1.22
76a -8.6017 86a -0.1649 62.66
76a -8.6017 87a 0.0878 1.09
77a -7.3428 96a 1.1496 2.02

91 singlet∆E (eV): 7.74Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.9509 81a -2.3143 9.37
70a -10.7114 81a -2.3143 1.34
70a -10.7114 82a -2.0665 1.41
71a -10.5157 81a -2.3143 1.76
71a -10.5157 84a -1.6163 1.77
72a -10.3531 83a -1.6951 9.06
76a -8.6017 86a -0.1649 3.02
77a -7.3428 89a 0.4367 1.85
77a -7.3428 93a 0.7393 1.52
77a -7.3428 94a 0.8039 1.33

92 singlet∆E (eV): 7.77Osc. strength : 7.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.9509 81a -2.3143 1.24
69a -10.9509 82a -2.0665 4.42
71a -10.5157 84a -1.6163 1.5
72a -10.3531 83a -1.6951 29.92
72a -10.3531 84a -1.6163 1.7
77a -7.3428 96a 1.1496 6.06
78a -7.2229 97a 1.1745 10.96
78a -7.2229 98a 1.3486 1.75
79a -7.2080 96a 1.1496 3.64
79a -7.2080 97a 1.1745 9.32

93 singlet∆E (eV): 7.80Osc. strength : 5.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.9509 81a -2.3143 1.22
72a -10.3531 83a -1.6951 10.37
77a -7.3428 97a 1.1745 7.51
78a -7.2229 96a 1.1496 2.37
78a -7.2229 97a 1.1745 1.64
78a -7.2229 98a 1.3486 1.47
78a -7.2229 106a 2.0540 1.49
79a -7.2080 96a 1.1496 1.68
79a -7.2080 97a 1.1745 33.24
79a -7.2080 98a 1.3486 8.02

94 singlet∆E (eV): 7.80Osc. strength : 5.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.9509 82a -2.0665 2.25
71a -10.5157 82a -2.0665 1.52
71a -10.5157 83a -1.6951 6.96
72a -10.3531 84a -1.6163 8.04
75a -8.7598 86a -0.1649 2.38
76a -8.6017 88a 0.1312 1.1
77a -7.3428 91a 0.6061 1.36
77a -7.3428 95a 0.8595 1.33
77a -7.3428 96a 1.1496 3.57
77a -7.3428 97a 1.1745 16.4

95 singlet∆E (eV): 7.82Osc. strength : 5.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.9509 82a -2.0665 1.21
72a -10.3531 83a -1.6951 9.17
75a -8.7598 86a -0.1649 4.83
77a -7.3428 94a 0.8039 1.3
77a -7.3428 97a 1.1745 2.83
78a -7.2229 90a 0.5697 1.17
78a -7.2229 97a 1.1745 35.35
78a -7.2229 98a 1.3486 5.87
79a -7.2080 96a 1.1496 3.47
79a -7.2080 100a 1.5521 1.24

96 singlet∆E (eV): 7.83Osc. strength : 5.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -10.5157 83a -1.6951 1.65
72a -10.3531 84a -1.6163 1.24
75a -8.7598 86a -0.1649 52.14
76a -8.6017 85a -0.4707 1.77
76a -8.6017 86a -0.1649 1.6
76a -8.6017 87a 0.0878 1.4
76a -8.6017 88a 0.1312 10.63
76a -8.6017 90a 0.5697 1.92
76a -8.6017 93a 0.7393 1.04
77a -7.3428 96a 1.1496 1.38

97 singlet∆E (eV): 7.85Osc. strength : 3.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.9509 82a -2.0665 2.96
71a -10.5157 83a -1.6951 1.51
72a -10.3531 84a -1.6163 2.77
75a -8.7598 86a -0.1649 1.9
77a -7.3428 96a 1.1496 2.27
78a -7.2229 94a 0.8039 3.77
78a -7.2229 96a 1.1496 4.93
78a -7.2229 97a 1.1745 1.69
78a -7.2229 98a 1.3486 25.93
78a -7.2229 100a 1.5521 7.91

98 singlet∆E (eV): 7.86Osc. strength : 2.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.9509 82a -2.0665 17.78
71a -10.5157 82a -2.0665 2.64
71a -10.5157 83a -1.6951 1.34
72a -10.3531 83a -1.6951 1.16
72a -10.3531 84a -1.6163 3.82
75a -8.7598 86a -0.1649 3.66
77a -7.3428 95a 0.8595 1.12
77a -7.3428 96a 1.1496 2.14
77a -7.3428 97a 1.1745 25.64
77a -7.3428 98a 1.3486 1.94

99 singlet∆E (eV): 7.86Osc. strength : 2.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -10.5157 83a -1.6951 1.42
72a -10.3531 83a -1.6951 1.77
72a -10.3531 84a -1.6163 5.37
77a -7.3428 94a 0.8039 1.47
77a -7.3428 95a 0.8595 4
77a -7.3428 96a 1.1496 17.28
77a -7.3428 98a 1.3486 1.4
78a -7.2229 96a 1.1496 1.69
78a -7.2229 97a 1.1745 5.69
78a -7.2229 98a 1.3486 4.73

100 singlet∆E (eV): 7.88Osc. strength : 4.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.5837 82a -2.0665 1.17
69a -10.9509 82a -2.0665 41.19
70a -10.7114 82a -2.0665 2.45
70a -10.7114 83a -1.6951 1.28
71a -10.5157 82a -2.0665 4.49
71a -10.5157 83a -1.6951 1.65
72a -10.3531 82a -2.0665 2.02
72a -10.3531 83a -1.6951 7.69
72a -10.3531 84a -1.6163 3.08
77a -7.3428 96a 1.1496 7.06

101 singlet∆E (eV): 7.88Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -10.3531 84a -1.6163 1.76
77a -7.3428 97a 1.1745 3.91
78a -7.2229 95a 0.8595 1.86
78a -7.2229 96a 1.1496 3.01
78a -7.2229 98a 1.3486 4.47
78a -7.2229 99a 1.4013 5.27
79a -7.2080 93a 0.7393 1.26
79a -7.2080 94a 0.8039 1.14
79a -7.2080 95a 0.8595 7.14
79a -7.2080 96a 1.1496 6.79

102 singlet∆E (eV): 7.90Osc. strength : 4.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.9509 82a -2.0665 1.05
72a -10.3531 84a -1.6163 8.84
77a -7.3428 96a 1.1496 29.66
77a -7.3428 97a 1.1745 13.56
78a -7.2229 97a 1.1745 3.5
79a -7.2080 99a 1.4013 1.27
80a -7.1132 98a 1.3486 1.43
80a -7.1132 99a 1.4013 18.58
80a -7.1132 103a 1.7599 1.42

103 singlet∆E (eV): 7.91Osc. strength : 7.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -10.3531 83a -1.6951 1.26
75a -8.7598 85a -0.4707 2.11
75a -8.7598 86a -0.1649 5.11
75a -8.7598 87a 0.0878 11.37
75a -8.7598 88a 0.1312 4.06
75a -8.7598 89a 0.4367 1.03
76a -8.6017 87a 0.0878 47.91
76a -8.6017 88a 0.1312 1.06
77a -7.3428 96a 1.1496 1.14
77a -7.3428 98a 1.3486 1.91

104 singlet∆E (eV): 7.93Osc. strength : 6.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -8.6017 87a 0.0878 2.99
77a -7.3428 97a 1.1745 1.22
78a -7.2229 93a 0.7393 1.27
78a -7.2229 94a 0.8039 1.98
78a -7.2229 95a 0.8595 2.84
78a -7.2229 97a 1.1745 5.29
78a -7.2229 98a 1.3486 2.34
78a -7.2229 99a 1.4013 14.29
78a -7.2229 100a 1.5521 16.44
78a -7.2229 101a 1.5922 6.51

105 singlet∆E (eV): 7.95Osc. strength : 9.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.9509 83a -1.6951 1.02
70a -10.7114 83a -1.6951 5.37
71a -10.5157 83a -1.6951 7.23
71a -10.5157 84a -1.6163 4.8
72a -10.3531 83a -1.6951 4.05
72a -10.3531 84a -1.6163 10.13
73a -9.3719 85a -0.4707 2.85
74a -9.3317 85a -0.4707 6.13
75a -8.7598 86a -0.1649 2.7
75a -8.7598 87a 0.0878 3.01

106 singlet∆E (eV): 7.96Osc. strength : 1.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -10.7114 84a -1.6163 1.37
71a -10.5157 83a -1.6951 6.3
72a -10.3531 84a -1.6163 9.8
73a -9.3719 85a -0.4707 2.28
75a -8.7598 86a -0.1649 9.22
75a -8.7598 87a 0.0878 3.73
75a -8.7598 88a 0.1312 3.66
76a -8.6017 87a 0.0878 4.18
76a -8.6017 88a 0.1312 28.02
77a -7.3428 97a 1.1745 1.37

107 singlet∆E (eV): 7.96Osc. strength : 7.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7598 86a -0.1649 1.65
75a -8.7598 88a 0.1312 1.75
76a -8.6017 87a 0.0878 6.88
76a -8.6017 88a 0.1312 6.64
77a -7.3428 98a 1.3486 2.61
78a -7.2229 96a 1.1496 2.35
78a -7.2229 98a 1.3486 2.55
78a -7.2229 101a 1.5922 3.34
78a -7.2229 103a 1.7599 1.22
79a -7.2080 95a 0.8595 1.04

108 singlet∆E (eV): 7.97Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -10.7114 84a -1.6163 1.4
71a -10.5157 83a -1.6951 2.27
72a -10.3531 84a -1.6163 10.87
73a -9.3719 85a -0.4707 17.68
73a -9.3719 87a 0.0878 2.58
74a -9.3317 85a -0.4707 18.32
76a -8.6017 87a 0.0878 2.47
76a -8.6017 88a 0.1312 1.26
77a -7.3428 98a 1.3486 5.95
77a -7.3428 99a 1.4013 1.78

109 singlet∆E (eV): 7.98Osc. strength : 2.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -10.7114 84a -1.6163 1.23
71a -10.5157 83a -1.6951 1.08
72a -10.3531 84a -1.6163 4.64
73a -9.3719 85a -0.4707 6.7
73a -9.3719 87a 0.0878 2.09
74a -9.3317 85a -0.4707 29.06
77a -7.3428 100a 1.5521 2.01
78a -7.2229 97a 1.1745 1.76
78a -7.2229 98a 1.3486 2.63
79a -7.2080 96a 1.1496 1.2

110 singlet∆E (eV): 7.99Osc. strength : 2.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -10.3531 84a -1.6163 2.99
73a -9.3719 85a -0.4707 1.38
76a -8.6017 87a 0.0878 1.01
76a -8.6017 88a 0.1312 7.23
77a -7.3428 97a 1.1745 2.72
77a -7.3428 98a 1.3486 41.79
77a -7.3428 99a 1.4013 5.17
80a -7.1132 99a 1.4013 1.22
80a -7.1132 100a 1.5521 7.97
80a -7.1132 101a 1.5922 2.4

111 singlet∆E (eV): 8.00Osc. strength : 1.16E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.5837 82a -2.0665 1.03
71a -10.5157 83a -1.6951 19.92
73a -9.3719 85a -0.4707 19.51
74a -9.3317 85a -0.4707 11.62
74a -9.3317 87a 0.0878 2.85
76a -8.6017 88a 0.1312 1.57
77a -7.3428 97a 1.1745 1.95
77a -7.3428 98a 1.3486 2.45
77a -7.3428 99a 1.4013 1.44
77a -7.3428 100a 1.5521 1.55

112 singlet∆E (eV): 8.01Osc. strength : 8.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -10.5157 83a -1.6951 2.87
73a -9.3719 85a -0.4707 27.6
74a -9.3317 85a -0.4707 18.19
74a -9.3317 87a 0.0878 2.44
77a -7.3428 98a 1.3486 1.02
78a -7.2229 99a 1.4013 2.83
79a -7.2080 98a 1.3486 6.35
79a -7.2080 99a 1.4013 7.54
79a -7.2080 101a 1.5922 4.54
79a -7.2080 102a 1.6822 2.33

113 singlet∆E (eV): 8.03Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -10.7114 83a -1.6951 4.01
71a -10.5157 84a -1.6163 3.99
72a -10.3531 84a -1.6163 1.57
73a -9.3719 85a -0.4707 1.22
77a -7.3428 98a 1.3486 1.75
77a -7.3428 99a 1.4013 3.55
77a -7.3428 101a 1.5922 3.23
78a -7.2229 96a 1.1496 5.88
78a -7.2229 97a 1.1745 2.02
78a -7.2229 99a 1.4013 21.67

114 singlet∆E (eV): 8.03Osc. strength : 3.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -10.7114 84a -1.6163 1.14
71a -10.5157 83a -1.6951 2.68
72a -10.3531 84a -1.6163 6.06
73a -9.3719 85a -0.4707 5.04
75a -8.7598 87a 0.0878 2.68
76a -8.6017 88a 0.1312 1.86
77a -7.3428 97a 1.1745 2.79
77a -7.3428 100a 1.5521 1.31
77a -7.3428 101a 1.5922 6.43
78a -7.2229 98a 1.3486 1.61

115 singlet∆E (eV): 8.05Osc. strength : 4.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -10.7114 83a -1.6951 9.89
71a -10.5157 84a -1.6163 6.69
72a -10.3531 84a -1.6163 1.65
77a -7.3428 96a 1.1496 1.11
77a -7.3428 98a 1.3486 2.12
77a -7.3428 99a 1.4013 20.54
77a -7.3428 101a 1.5922 3.87
78a -7.2229 96a 1.1496 5.17
78a -7.2229 99a 1.4013 12.63
78a -7.2229 101a 1.5922 5.75

116 singlet∆E (eV): 8.06Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -8.6017 88a 0.1312 1.09
77a -7.3428 96a 1.1496 1.64
77a -7.3428 99a 1.4013 17.33
77a -7.3428 101a 1.5922 1.26
78a -7.2229 95a 0.8595 1.2
78a -7.2229 96a 1.1496 2.44
78a -7.2229 97a 1.1745 2.06
78a -7.2229 98a 1.3486 5.63
78a -7.2229 100a 1.5521 5.96
78a -7.2229 101a 1.5922 24.24

117 singlet∆E (eV): 8.07Osc. strength : 4.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -10.7114 83a -1.6951 8.7
70a -10.7114 84a -1.6163 2.19
71a -10.5157 83a -1.6951 3.11
71a -10.5157 84a -1.6163 8.91
72a -10.3531 84a -1.6163 2.04
75a -8.7598 87a 0.0878 4.4
76a -8.6017 87a 0.0878 1.11
77a -7.3428 99a 1.4013 4.98
77a -7.3428 100a 1.5521 9.69
78a -7.2229 96a 1.1496 1.5

118 singlet∆E (eV): 8.09Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -10.5157 84a -1.6163 1.77
75a -8.7598 87a 0.0878 5.1
75a -8.7598 88a 0.1312 3.49
76a -8.6017 88a 0.1312 3.41
76a -8.6017 89a 0.4367 1.98
77a -7.3428 98a 1.3486 1.38
77a -7.3428 99a 1.4013 9.47
77a -7.3428 100a 1.5521 6.33
77a -7.3428 101a 1.5922 4.26
78a -7.2229 98a 1.3486 2.26

119 singlet∆E (eV): 8.10Osc. strength : 8.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7598 86a -0.1649 1.22
75a -8.7598 87a 0.0878 41.51
75a -8.7598 88a 0.1312 1.44
76a -8.6017 85a -0.4707 1.78
76a -8.6017 87a 0.0878 6.96
76a -8.6017 88a 0.1312 9.5
76a -8.6017 89a 0.4367 7.28
77a -7.3428 101a 1.5922 1.09
78a -7.2229 100a 1.5521 3.5
79a -7.2080 100a 1.5521 6.33

120 singlet∆E (eV): 8.13Osc. strength : 7.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.5837 81a -2.3143 3
70a -10.7114 83a -1.6951 2.57
75a -8.7598 85a -0.4707 1
75a -8.7598 88a 0.1312 52.14
75a -8.7598 89a 0.4367 2.02
76a -8.6017 86a -0.1649 1.67
76a -8.6017 87a 0.0878 4.43
76a -8.6017 88a 0.1312 3.67
76a -8.6017 89a 0.4367 1.03
76a -8.6017 91a 0.6061 3.28

121 singlet∆E (eV): 8.16Osc. strength : 9.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -11.7121 81a -2.3143 1.38
68a -11.5837 82a -2.0665 1.8
69a -10.9509 83a -1.6951 1.06
70a -10.7114 83a -1.6951 2.33
71a -10.5157 83a -1.6951 9.21
77a -7.3428 98a 1.3486 3.33
77a -7.3428 100a 1.5521 4.3
77a -7.3428 101a 1.5922 7.77
77a -7.3428 102a 1.6822 1.48
77a -7.3428 105a 1.9223 1.05

122 singlet∆E (eV): 8.17Osc. strength : 2.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -10.5157 83a -1.6951 2.98
75a -8.7598 88a 0.1312 5.91
77a -7.3428 96a 1.1496 1.28
77a -7.3428 99a 1.4013 8.02
77a -7.3428 101a 1.5922 6.02
77a -7.3428 102a 1.6822 1.4
78a -7.2229 99a 1.4013 1.39
79a -7.2080 100a 1.5521 1.06
80a -7.1132 101a 1.5922 1.94
80a -7.1132 102a 1.6822 42.45

123 singlet∆E (eV): 8.18Osc. strength : 3.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7358 81a -2.3143 2.59
68a -11.5837 83a -1.6951 1.25
69a -10.9509 83a -1.6951 1.12
70a -10.7114 83a -1.6951 48.84
70a -10.7114 84a -1.6163 2.83
71a -10.5157 84a -1.6163 17.57
72a -10.3531 83a -1.6951 3.22
75a -8.7598 88a 0.1312 1.09
77a -7.3428 100a 1.5521 8.44

124 singlet∆E (eV): 8.23Osc. strength : 3.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
64a -12.4989 81a -2.3143 1.3
68a -11.5837 81a -2.3143 37.68
70a -10.7114 81a -2.3143 1.65
70a -10.7114 83a -1.6951 1.35
70a -10.7114 84a -1.6163 1.42
71a -10.5157 84a -1.6163 14.2
75a -8.7598 88a 0.1312 1.99
77a -7.3428 100a 1.5521 16.68
77a -7.3428 101a 1.5922 2.04
78a -7.2229 102a 1.6822 2.15

125 singlet∆E (eV): 8.24Osc. strength : 8.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -10.7114 84a -1.6163 4.79
71a -10.5157 83a -1.6951 1.05
77a -7.3428 100a 1.5521 1.44
77a -7.3428 102a 1.6822 1.06
78a -7.2229 96a 1.1496 3.21
78a -7.2229 99a 1.4013 6.85
78a -7.2229 100a 1.5521 3.61
78a -7.2229 101a 1.5922 1.25
78a -7.2229 102a 1.6822 10.31
78a -7.2229 103a 1.7599 1.21

126 singlet∆E (eV): 8.25Osc. strength : 3.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -11.7121 81a -2.3143 1.04
68a -11.5837 81a -2.3143 3.3
70a -10.7114 84a -1.6163 3.87
78a -7.2229 97a 1.1745 1.08
78a -7.2229 99a 1.4013 2.55
78a -7.2229 101a 1.5922 1.2
78a -7.2229 102a 1.6822 38.76
78a -7.2229 103a 1.7599 2.18
78a -7.2229 106a 2.0540 1.24
79a -7.2080 96a 1.1496 2.47

127 singlet∆E (eV): 8.27Osc. strength : 1.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7358 81a -2.3143 1.67
67a -11.7121 81a -2.3143 1.61
68a -11.5837 81a -2.3143 11.58
68a -11.5837 82a -2.0665 1.57
69a -10.9509 83a -1.6951 2.67
70a -10.7114 84a -1.6163 23.96
71a -10.5157 84a -1.6163 5.71
76a -8.6017 89a 0.4367 4.23
76a -8.6017 90a 0.5697 1.98
77a -7.3428 97a 1.1745 1.59

128 singlet∆E (eV): 8.27Osc. strength : 2.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.5837 81a -2.3143 19.93
68a -11.5837 82a -2.0665 1.77
70a -10.7114 84a -1.6163 2.63
71a -10.5157 84a -1.6163 10.13
75a -8.7598 90a 0.5697 1.12
76a -8.6017 91a 0.6061 1.8
77a -7.3428 100a 1.5521 14.91
77a -7.3428 101a 1.5922 2.96
79a -7.2080 100a 1.5521 2.14
79a -7.2080 102a 1.6822 2.89

129 singlet∆E (eV): 8.28Osc. strength : 4.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.5837 81a -2.3143 1.54
68a -11.5837 82a -2.0665 1.12
70a -10.7114 84a -1.6163 10.8
75a -8.7598 87a 0.0878 2.7
75a -8.7598 91a 0.6061 2.19
75a -8.7598 92a 0.6970 1.73
76a -8.6017 88a 0.1312 2.54
76a -8.6017 89a 0.4367 24.92
76a -8.6017 90a 0.5697 15.52
76a -8.6017 91a 0.6061 2.79

130 singlet∆E (eV): 8.30Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7358 81a -2.3143 5.6
67a -11.7121 81a -2.3143 3.75
67a -11.7121 82a -2.0665 2.13
67a -11.7121 84a -1.6163 1.64
68a -11.5837 82a -2.0665 1.07
70a -10.7114 84a -1.6163 9.26
71a -10.5157 84a -1.6163 1.17
72a -10.3531 84a -1.6163 1.08
76a -8.6017 89a 0.4367 3.18
76a -8.6017 90a 0.5697 3.53

131 singlet∆E (eV): 8.33Osc. strength : 7.49E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -11.7121 81a -2.3143 17.12
67a -11.7121 82a -2.0665 4.16
67a -11.7121 84a -1.6163 2.32
68a -11.5837 82a -2.0665 1.46
76a -8.6017 90a 0.5697 1.36
77a -7.3428 98a 1.3486 1.05
77a -7.3428 100a 1.5521 2.57
77a -7.3428 101a 1.5922 25.18
77a -7.3428 102a 1.6822 11.37
79a -7.2080 102a 1.6822 1.79

132 singlet∆E (eV): 8.34Osc. strength : 5.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7358 81a -2.3143 12.47
66a -11.7358 82a -2.0665 4.51
66a -11.7358 84a -1.6163 1.48
67a -11.7121 81a -2.3143 12.49
67a -11.7121 82a -2.0665 1.53
69a -10.9509 83a -1.6951 2.77
70a -10.7114 84a -1.6163 5
75a -8.7598 89a 0.4367 2.02
76a -8.6017 91a 0.6061 1.08
77a -7.3428 101a 1.5922 2.41

133 singlet∆E (eV): 8.35Osc. strength : 3.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7358 81a -2.3143 7.26
67a -11.7121 81a -2.3143 18.45
67a -11.7121 82a -2.0665 7.21
67a -11.7121 84a -1.6163 2.95
69a -10.9509 83a -1.6951 2.11
75a -8.7598 87a 0.0878 1.09
76a -8.6017 89a 0.4367 4.56
77a -7.3428 102a 1.6822 23.27
80a -7.1132 103a 1.7599 4.36
80a -7.1132 105a 1.9223 6.47

134 singlet∆E (eV): 8.37Osc. strength : 4.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7358 81a -2.3143 6.99
66a -11.7358 82a -2.0665 1.85
75a -8.7598 87a 0.0878 1.15
75a -8.7598 88a 0.1312 1.64
75a -8.7598 89a 0.4367 9.61
75a -8.7598 90a 0.5697 3.84
75a -8.7598 93a 0.7393 1.39
76a -8.6017 89a 0.4367 3.36
76a -8.6017 90a 0.5697 4.17
76a -8.6017 91a 0.6061 8.9

135 singlet∆E (eV): 8.38Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7358 81a -2.3143 15.33
66a -11.7358 82a -2.0665 2.04
68a -11.5837 81a -2.3143 2.97
68a -11.5837 82a -2.0665 4.47
69a -10.9509 83a -1.6951 12.17
73a -9.3719 86a -0.1649 1.92
75a -8.7598 88a 0.1312 1.31
75a -8.7598 89a 0.4367 7.5
75a -8.7598 90a 0.5697 2.31
76a -8.6017 90a 0.5697 2.84

136 singlet∆E (eV): 8.39Osc. strength : 4.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7358 81a -2.3143 3.23
68a -11.5837 82a -2.0665 1.39
69a -10.9509 83a -1.6951 46.5
69a -10.9509 84a -1.6163 2.71
70a -10.7114 84a -1.6163 6.76
71a -10.5157 83a -1.6951 2.37
72a -10.3531 84a -1.6163 1.16
76a -8.6017 89a 0.4367 3.15
76a -8.6017 90a 0.5697 3.73
77a -7.3428 99a 1.4013 1.16

137 singlet∆E (eV): 8.40Osc. strength : 1.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7358 81a -2.3143 7.82
66a -11.7358 82a -2.0665 1.09
67a -11.7121 81a -2.3143 1.5
67a -11.7121 82a -2.0665 1.58
69a -10.9509 83a -1.6951 8.56
70a -10.7114 84a -1.6163 2.54
75a -8.7598 87a 0.0878 1.62
75a -8.7598 88a 0.1312 2.92
75a -8.7598 89a 0.4367 3.47
75a -8.7598 90a 0.5697 1.57

138 singlet∆E (eV): 8.42Osc. strength : 7.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -9.3317 86a -0.1649 2.38
78a -7.2229 101a 1.5922 2.56
78a -7.2229 103a 1.7599 2.42
78a -7.2229 104a 1.8720 2
78a -7.2229 105a 1.9223 2.9
79a -7.2080 101a 1.5922 3.57
79a -7.2080 102a 1.6822 7.62
79a -7.2080 103a 1.7599 37
79a -7.2080 104a 1.8720 8.24
79a -7.2080 105a 1.9223 7.7

139 singlet∆E (eV): 8.43Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -9.3317 86a -0.1649 62.4
76a -8.6017 89a 0.4367 1.54
76a -8.6017 90a 0.5697 2.69
77a -7.3428 102a 1.6822 2.08
78a -7.2229 102a 1.6822 1.22
78a -7.2229 103a 1.7599 1.02
78a -7.2229 106a 2.0540 3.51
79a -7.2080 103a 1.7599 1.45
79a -7.2080 105a 1.9223 1.64
80a -7.1132 103a 1.7599 1.16

140 singlet∆E (eV): 8.43Osc. strength : 1.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -8.6017 89a 0.4367 4.96
76a -8.6017 90a 0.5697 12.89
76a -8.6017 91a 0.6061 1.17
76a -8.6017 93a 0.7393 1.51
77a -7.3428 98a 1.3486 3.62
77a -7.3428 101a 1.5922 1.38
77a -7.3428 102a 1.6822 9.48
77a -7.3428 105a 1.9223 1.14
77a -7.3428 106a 2.0540 6.2
77a -7.3428 107a 2.1048 1.23

141 singlet∆E (eV): 8.44Osc. strength : 2.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.5837 82a -2.0665 1.07
74a -9.3317 86a -0.1649 9.22
76a -8.6017 89a 0.4367 4.71
76a -8.6017 90a 0.5697 3.26
76a -8.6017 93a 0.7393 1.04
77a -7.3428 102a 1.6822 1.43
78a -7.2229 100a 1.5521 4.98
78a -7.2229 101a 1.5922 4.19
78a -7.2229 102a 1.6822 5.57
78a -7.2229 103a 1.7599 34.13

142 singlet∆E (eV): 8.45Osc. strength : 3.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.3719 86a -0.1649 8.66
74a -9.3317 86a -0.1649 7.02
76a -8.6017 89a 0.4367 1.55
76a -8.6017 90a 0.5697 1.01
77a -7.3428 103a 1.7599 22.27
78a -7.2229 98a 1.3486 2.12
78a -7.2229 101a 1.5922 2.15
78a -7.2229 103a 1.7599 1.95
78a -7.2229 105a 1.9223 3.25
78a -7.2229 106a 2.0540 9.5

143 singlet∆E (eV): 8.45Osc. strength : 6.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.3719 86a -0.1649 2.41
74a -9.3317 86a -0.1649 3.72
75a -8.7598 87a 0.0878 1.07
75a -8.7598 89a 0.4367 1.17
76a -8.6017 89a 0.4367 4.41
76a -8.6017 90a 0.5697 4.26
77a -7.3428 102a 1.6822 10.49
77a -7.3428 103a 1.7599 4.58
77a -7.3428 105a 1.9223 1.4
77a -7.3428 106a 2.0540 1.69

144 singlet∆E (eV): 8.46Osc. strength : 5.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.5837 82a -2.0665 4.77
69a -10.9509 84a -1.6163 1.73
73a -9.3719 86a -0.1649 52.06
74a -9.3317 86a -0.1649 3
74a -9.3317 87a 0.0878 1
77a -7.3428 103a 1.7599 3.53
78a -7.2229 106a 2.0540 4.29
79a -7.2080 104a 1.8720 2.77
79a -7.2080 105a 1.9223 1.45
79a -7.2080 107a 2.1048 2.66

145 singlet∆E (eV): 8.47Osc. strength : 4.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.5837 82a -2.0665 16.41
69a -10.9509 84a -1.6163 2.18
70a -10.7114 84a -1.6163 2.68
73a -9.3719 86a -0.1649 9.17
74a -9.3317 86a -0.1649 1.84
76a -8.6017 89a 0.4367 1.11
76a -8.6017 90a 0.5697 1.08
77a -7.3428 99a 1.4013 1.15
77a -7.3428 103a 1.7599 14.83
78a -7.2229 105a 1.9223 1.63

146 singlet∆E (eV): 8.48Osc. strength : 6.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7358 82a -2.0665 1.66
68a -11.5837 82a -2.0665 11.09
69a -10.9509 84a -1.6163 2.05
73a -9.3719 86a -0.1649 4.54
78a -7.2229 103a 1.7599 5.09
78a -7.2229 104a 1.8720 4.3
78a -7.2229 106a 2.0540 2.63
79a -7.2080 100a 1.5521 1.44
79a -7.2080 101a 1.5922 6.88
79a -7.2080 102a 1.6822 1.65

147 singlet∆E (eV): 8.48Osc. strength : 2.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7358 82a -2.0665 1.39
67a -11.7121 81a -2.3143 1.49
67a -11.7121 82a -2.0665 2.34
68a -11.5837 82a -2.0665 12.3
69a -10.9509 84a -1.6163 21.63
73a -9.3719 86a -0.1649 8.48
77a -7.3428 103a 1.7599 2.89
77a -7.3428 107a 2.1048 1.15
78a -7.2229 105a 1.9223 1.43
78a -7.2229 106a 2.0540 4.78

148 singlet∆E (eV): 8.50Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7598 89a 0.4367 2.37
77a -7.3428 100a 1.5521 2.59
77a -7.3428 103a 1.7599 14.33
77a -7.3428 104a 1.8720 4.17
77a -7.3428 106a 2.0540 1.96
77a -7.3428 107a 2.1048 2.63
78a -7.2229 103a 1.7599 2.49
78a -7.2229 105a 1.9223 1.11
78a -7.2229 106a 2.0540 3.41
79a -7.2080 101a 1.5922 1.71

149 singlet∆E (eV): 8.51Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3428 104a 1.8720 1.06
78a -7.2229 102a 1.6822 3.08
78a -7.2229 104a 1.8720 2.44
78a -7.2229 105a 1.9223 2.79
78a -7.2229 107a 2.1048 1.37
79a -7.2080 100a 1.5521 1.39
79a -7.2080 102a 1.6822 9.65
79a -7.2080 103a 1.7599 7.59
79a -7.2080 104a 1.8720 16.54
79a -7.2080 105a 1.9223 19.14

150 singlet∆E (eV): 8.52Osc. strength : 6.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.5837 82a -2.0665 3.98
69a -10.9509 83a -1.6951 2.65
69a -10.9509 84a -1.6163 12.03
75a -8.7598 89a 0.4367 2.26
77a -7.3428 103a 1.7599 1.39
77a -7.3428 106a 2.0540 1.19
78a -7.2229 104a 1.8720 8.86
78a -7.2229 106a 2.0540 1.35
78a -7.2229 107a 2.1048 1.38
79a -7.2080 99a 1.4013 2

151 singlet∆E (eV): 8.52Osc. strength : 2.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.9509 83a -1.6951 1.26
69a -10.9509 84a -1.6163 6.55
75a -8.7598 89a 0.4367 6.7
75a -8.7598 90a 0.5697 4.51
75a -8.7598 93a 0.7393 3.53
75a -8.7598 94a 0.8039 2.58
76a -8.6017 90a 0.5697 10.66
76a -8.6017 93a 0.7393 6.63
76a -8.6017 94a 0.8039 2.96
76a -8.6017 95a 0.8595 2.54

152 singlet∆E (eV): 8.53Osc. strength : 2.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.5837 82a -2.0665 1.65
69a -10.9509 83a -1.6951 1.32
69a -10.9509 84a -1.6163 8.27
78a -7.2229 102a 1.6822 1.02
78a -7.2229 103a 1.7599 1.11
78a -7.2229 104a 1.8720 60.75
78a -7.2229 105a 1.9223 1.6
78a -7.2229 106a 2.0540 2.97
79a -7.2080 102a 1.6822 1.59
79a -7.2080 105a 1.9223 2.98

153 singlet∆E (eV): 8.53Osc. strength : 2.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7598 89a 0.4367 11.4
75a -8.7598 90a 0.5697 28.93
75a -8.7598 93a 0.7393 10.79
75a -8.7598 95a 0.8595 2.5
76a -8.6017 87a 0.0878 1.79
76a -8.6017 89a 0.4367 1.24
76a -8.6017 90a 0.5697 3.1
76a -8.6017 91a 0.6061 8.12
76a -8.6017 92a 0.6970 2.46
77a -7.3428 103a 1.7599 3.72

154 singlet∆E (eV): 8.54Osc. strength : 5.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7358 82a -2.0665 1.54
68a -11.5837 82a -2.0665 8.29
69a -10.9509 83a -1.6951 2.75
69a -10.9509 84a -1.6163 25.95
73a -9.3719 86a -0.1649 2.63
76a -8.6017 93a 0.7393 1.08
77a -7.3428 101a 1.5922 1.25
77a -7.3428 104a 1.8720 6.48
78a -7.2229 104a 1.8720 1.17
79a -7.2080 99a 1.4013 1.06

155 singlet∆E (eV): 8.57Osc. strength : 1.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7598 88a 0.1312 1.02
75a -8.7598 89a 0.4367 25.82
75a -8.7598 93a 0.7393 1.25
75a -8.7598 95a 0.8595 2.29
76a -8.6017 90a 0.5697 1.27
76a -8.6017 91a 0.6061 47.99
76a -8.6017 92a 0.6970 2.9
77a -7.3428 104a 1.8720 5.58
77a -7.3428 106a 2.0540 2.48

156 singlet∆E (eV): 8.58Osc. strength : 2.26E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7598 90a 0.5697 6.7
75a -8.7598 92a 0.6970 4.21
75a -8.7598 93a 0.7393 4.5
75a -8.7598 94a 0.8039 3.43
76a -8.6017 90a 0.5697 5.25
76a -8.6017 91a 0.6061 1.59
76a -8.6017 93a 0.7393 27.87
76a -8.6017 94a 0.8039 3.2
77a -7.3428 99a 1.4013 1.64
77a -7.3428 101a 1.5922 1.08

157 singlet∆E (eV): 8.59Osc. strength : 3.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.3719 87a 0.0878 1.68
74a -9.3317 87a 0.0878 4.64
74a -9.3317 88a 0.1312 1.73
75a -8.7598 89a 0.4367 5.85
75a -8.7598 90a 0.5697 19.8
75a -8.7598 92a 0.6970 2.65
75a -8.7598 93a 0.7393 3.43
75a -8.7598 94a 0.8039 1.04
76a -8.6017 87a 0.0878 1.14
76a -8.6017 92a 0.6970 17.55

158 singlet∆E (eV): 8.60Osc. strength : 4.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.3719 87a 0.0878 1.58
75a -8.7598 92a 0.6970 4.79
75a -8.7598 95a 0.8595 2.07
76a -8.6017 90a 0.5697 2.13
76a -8.6017 91a 0.6061 1.69
76a -8.6017 92a 0.6970 1.06
76a -8.6017 93a 0.7393 4.09
76a -8.6017 94a 0.8039 6.3
76a -8.6017 95a 0.8595 2.53
77a -7.3428 101a 1.5922 1.01

159 singlet∆E (eV): 8.62Osc. strength : 6.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -9.3317 87a 0.0878 4.22
75a -8.7598 89a 0.4367 2.44
75a -8.7598 91a 0.6061 7.08
75a -8.7598 92a 0.6970 3.32
76a -8.6017 90a 0.5697 1.35
76a -8.6017 94a 0.8039 20.09
76a -8.6017 95a 0.8595 4.79
77a -7.3428 102a 1.6822 4.14
77a -7.3428 104a 1.8720 10.19
77a -7.3428 105a 1.9223 8.76

160 singlet∆E (eV): 8.62Osc. strength : 7.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7358 83a -1.6951 2.1
73a -9.3719 87a 0.0878 3.64
74a -9.3317 87a 0.0878 31.37
74a -9.3317 88a 0.1312 6.08
75a -8.7598 90a 0.5697 2.48
75a -8.7598 94a 0.8039 4.47
76a -8.6017 92a 0.6970 13.64
76a -8.6017 94a 0.8039 1.42
77a -7.3428 105a 1.9223 2.43
77a -7.3428 107a 2.1048 2.88

161 singlet∆E (eV): 8.64Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7598 91a 0.6061 2.97
75a -8.7598 92a 0.6970 1.59
76a -8.6017 92a 0.6970 3.38
76a -8.6017 94a 0.8039 11.33
76a -8.6017 95a 0.8595 1.59
77a -7.3428 105a 1.9223 12.95
77a -7.3428 106a 2.0540 1.68
78a -7.2229 102a 1.6822 1.98
78a -7.2229 105a 1.9223 13.24
78a -7.2229 106a 2.0540 6.41

162 singlet∆E (eV): 8.64Osc. strength : 4.48E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7358 82a -2.0665 1.31
66a -11.7358 83a -1.6951 2.24
73a -9.3719 85a -0.4707 1.03
74a -9.3317 87a 0.0878 17.18
75a -8.7598 91a 0.6061 17.67
75a -8.7598 95a 0.8595 2.22
76a -8.6017 92a 0.6970 9.92
76a -8.6017 93a 0.7393 2.94
76a -8.6017 94a 0.8039 5.51
76a -8.6017 95a 0.8595 2.97

163 singlet∆E (eV): 8.65Osc. strength : 5.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -9.3317 87a 0.0878 1.34
75a -8.7598 91a 0.6061 20.76
76a -8.6017 89a 0.4367 1.06
76a -8.6017 95a 0.8595 2.33
77a -7.3428 105a 1.9223 11.28
78a -7.2229 102a 1.6822 1.45
78a -7.2229 105a 1.9223 20.33
78a -7.2229 107a 2.1048 1.39
78a -7.2229 109a 2.2932 5.75
79a -7.2080 106a 2.0540 2.11

164 singlet∆E (eV): 8.66Osc. strength : 6.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7598 91a 0.6061 4.33
76a -8.6017 95a 0.8595 3.42
77a -7.3428 105a 1.9223 7.08
78a -7.2229 100a 1.5521 1.22
78a -7.2229 105a 1.9223 1.27
78a -7.2229 106a 2.0540 3.8
78a -7.2229 107a 2.1048 1.92
78a -7.2229 108a 2.1416 1.61
78a -7.2229 109a 2.2932 1.15
78a -7.2229 111a 2.4739 1.03

165 singlet∆E (eV): 8.67Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7358 82a -2.0665 8.29
66a -11.7358 83a -1.6951 14.94
66a -11.7358 84a -1.6163 4.12
67a -11.7121 82a -2.0665 1.02
67a -11.7121 84a -1.6163 1.29
68a -11.5837 83a -1.6951 4.59
73a -9.3719 87a 0.0878 3.22
73a -9.3719 88a 0.1312 2.81
74a -9.3317 87a 0.0878 2.69
75a -8.7598 91a 0.6061 5.44

166 singlet∆E (eV): 8.67Osc. strength : 2.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -11.7121 82a -2.0665 1.07
67a -11.7121 83a -1.6951 1.42
67a -11.7121 84a -1.6163 1.5
73a -9.3719 85a -0.4707 1.88
73a -9.3719 87a 0.0878 11.28
73a -9.3719 88a 0.1312 9.02
74a -9.3317 87a 0.0878 2.09
74a -9.3317 88a 0.1312 21.38
75a -8.7598 91a 0.6061 1.02
76a -8.6017 92a 0.6970 3.66

167 singlet∆E (eV): 8.68Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -11.7121 82a -2.0665 3.5
67a -11.7121 83a -1.6951 2.75
67a -11.7121 84a -1.6163 5.06
73a -9.3719 87a 0.0878 2.78
73a -9.3719 88a 0.1312 5.49
74a -9.3317 87a 0.0878 1.49
74a -9.3317 88a 0.1312 3.28
75a -8.7598 91a 0.6061 6.8
75a -8.7598 95a 0.8595 1.46
76a -8.6017 94a 0.8039 2.26

168 singlet∆E (eV): 8.69Osc. strength : 1.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7358 82a -2.0665 2.19
66a -11.7358 83a -1.6951 2.32
66a -11.7358 84a -1.6163 1.32
67a -11.7121 82a -2.0665 1.38
67a -11.7121 83a -1.6951 2.93
67a -11.7121 84a -1.6163 2.02
73a -9.3719 87a 0.0878 2.34
74a -9.3317 88a 0.1312 2.01
75a -8.7598 91a 0.6061 3.31
75a -8.7598 92a 0.6970 1.91

169 singlet∆E (eV): 8.69Osc. strength : 9.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -11.7121 82a -2.0665 12.29
67a -11.7121 83a -1.6951 10.32
67a -11.7121 84a -1.6163 17.99
68a -11.5837 83a -1.6951 1.48
68a -11.5837 84a -1.6163 1.12
69a -10.9509 84a -1.6163 2.44
73a -9.3719 87a 0.0878 5.97
74a -9.3317 87a 0.0878 2.06
74a -9.3317 88a 0.1312 4.08
75a -8.7598 91a 0.6061 3.89

170 singlet∆E (eV): 8.71Osc. strength : 1.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7358 82a -2.0665 1.69
66a -11.7358 83a -1.6951 3.11
66a -11.7358 84a -1.6163 1.34
67a -11.7121 83a -1.6951 1.25
68a -11.5837 83a -1.6951 1.17
73a -9.3719 87a 0.0878 7.67
73a -9.3719 88a 0.1312 2.08
74a -9.3317 88a 0.1312 9.48
77a -7.3428 102a 1.6822 1.32
77a -7.3428 106a 2.0540 12.17

171 singlet∆E (eV): 8.72Osc. strength : 5.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -9.3317 87a 0.0878 1.49
74a -9.3317 88a 0.1312 2.89
75a -8.7598 91a 0.6061 2.99
76a -8.6017 95a 0.8595 2.61
77a -7.3428 105a 1.9223 4.42
77a -7.3428 106a 2.0540 1.22
77a -7.3428 107a 2.1048 18.81
78a -7.2229 102a 1.6822 1.26
78a -7.2229 105a 1.9223 4.56
78a -7.2229 107a 2.1048 2.51

172 singlet∆E (eV): 8.72Osc. strength : 2.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7358 82a -2.0665 1.88
66a -11.7358 83a -1.6951 3.33
66a -11.7358 84a -1.6163 1.08
68a -11.5837 83a -1.6951 1.54
73a -9.3719 86a -0.1649 1.2
73a -9.3719 87a 0.0878 29.94
73a -9.3719 92a 0.6970 1.17
74a -9.3317 85a -0.4707 2.28
74a -9.3317 88a 0.1312 28.35
74a -9.3317 89a 0.4367 2.05

173 singlet∆E (eV): 8.74Osc. strength : 7.65E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7358 82a -2.0665 1.39
66a -11.7358 83a -1.6951 1.39
67a -11.7121 83a -1.6951 1.35
73a -9.3719 87a 0.0878 5.21
73a -9.3719 88a 0.1312 50.06
74a -9.3317 86a -0.1649 1.01
74a -9.3317 87a 0.0878 4.14
74a -9.3317 88a 0.1312 3.03
74a -9.3317 94a 0.8039 1.18
77a -7.3428 107a 2.1048 1.58

174 singlet∆E (eV): 8.75Osc. strength : 9.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.3719 88a 0.1312 8.13
75a -8.7598 91a 0.6061 2.47
77a -7.3428 102a 1.6822 1.35
77a -7.3428 105a 1.9223 6.65
77a -7.3428 106a 2.0540 7.76
77a -7.3428 107a 2.1048 6.43
77a -7.3428 108a 2.1416 9.38
80a -7.1132 105a 1.9223 1.87
80a -7.1132 106a 2.0540 5.28
80a -7.1132 109a 2.2932 21.42

175 singlet∆E (eV): 8.76Osc. strength : 2.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3428 107a 2.1048 3.79
77a -7.3428 108a 2.1416 1.07
78a -7.2229 105a 1.9223 2.05
78a -7.2229 106a 2.0540 1.42
78a -7.2229 107a 2.1048 6.05
78a -7.2229 108a 2.1416 28.16
78a -7.2229 109a 2.2932 1.66
78a -7.2229 110a 2.3978 1.11
79a -7.2080 105a 1.9223 2.24
79a -7.2080 106a 2.0540 8.57

176 singlet∆E (eV): 8.77Osc. strength : 8.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7358 82a -2.0665 1.14
66a -11.7358 83a -1.6951 1.26
67a -11.7121 83a -1.6951 1.2
73a -9.3719 88a 0.1312 5.55
75a -8.7598 94a 0.8039 1.08
77a -7.3428 107a 2.1048 2.61
77a -7.3428 108a 2.1416 1.88
78a -7.2229 102a 1.6822 1.11
78a -7.2229 105a 1.9223 2.87
78a -7.2229 106a 2.0540 3.63

177 singlet∆E (eV): 8.80Osc. strength : 2.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -11.7121 82a -2.0665 1.41
67a -11.7121 84a -1.6163 1.62
68a -11.5837 83a -1.6951 1.18
75a -8.7598 89a 0.4367 1.05
75a -8.7598 94a 0.8039 5.24
75a -8.7598 95a 0.8595 3.58
76a -8.6017 92a 0.6970 2.13
76a -8.6017 94a 0.8039 3.41
76a -8.6017 95a 0.8595 1.02
76a -8.6017 97a 1.1745 1.1

178 singlet∆E (eV): 8.81Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7598 92a 0.6970 12.46
75a -8.7598 94a 0.8039 18.36
76a -8.6017 94a 0.8039 4.51
76a -8.6017 98a 1.3486 1.58
77a -7.3428 108a 2.1416 1.77
78a -7.2229 109a 2.2932 2.56
78a -7.2229 110a 2.3978 2.47
79a -7.2080 102a 1.6822 1.57
79a -7.2080 106a 2.0540 1.21
79a -7.2080 109a 2.2932 14.67

179 singlet∆E (eV): 8.82Osc. strength : 5.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7598 92a 0.6970 8.28
75a -8.7598 94a 0.8039 13.85
76a -8.6017 94a 0.8039 3.28
77a -7.3428 106a 2.0540 1.32
77a -7.3428 108a 2.1416 5.76
78a -7.2229 107a 2.1048 1.16
78a -7.2229 109a 2.2932 9.93
78a -7.2229 110a 2.3978 1.83
79a -7.2080 102a 1.6822 1.2
79a -7.2080 107a 2.1048 1.15

180 singlet∆E (eV): 8.83Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.2229 105a 1.9223 1.22
78a -7.2229 107a 2.1048 2.39
78a -7.2229 108a 2.1416 17.64
78a -7.2229 109a 2.2932 18.64
78a -7.2229 110a 2.3978 2.21
78a -7.2229 112a 2.5224 6.43
78a -7.2229 113a 2.5500 13.45
78a -7.2229 114a 2.6335 1.93
78a -7.2229 117a 2.8115 1.27
79a -7.2080 108a 2.1416 4.56

181 singlet∆E (eV): 8.84Osc. strength : 4.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7598 90a 0.5697 1.33
75a -8.7598 94a 0.8039 1.83
75a -8.7598 95a 0.8595 23.31
76a -8.6017 93a 0.7393 1.67
76a -8.6017 95a 0.8595 4.35
76a -8.6017 99a 1.4013 1.03
77a -7.3428 107a 2.1048 9.52
77a -7.3428 108a 2.1416 4.56
77a -7.3428 113a 2.5500 2.66
79a -7.2080 109a 2.2932 4.07

182 singlet∆E (eV): 8.86Osc. strength : 3.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -12.3188 81a -2.3143 1
75a -8.7598 92a 0.6970 7.05
75a -8.7598 95a 0.8595 13.91
76a -8.6017 95a 0.8595 4.6
77a -7.3428 107a 2.1048 7.24
77a -7.3428 108a 2.1416 8.09
77a -7.3428 109a 2.2932 2.03
77a -7.3428 112a 2.5224 1.09
79a -7.2080 107a 2.1048 1.96
79a -7.2080 108a 2.1416 1.99

183 singlet∆E (eV): 8.86Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7598 92a 0.6970 1.93
75a -8.7598 95a 0.8595 5.06
76a -8.6017 95a 0.8595 1.29
77a -7.3428 108a 2.1416 4.38
78a -7.2229 107a 2.1048 2.36
78a -7.2229 108a 2.1416 1.5
78a -7.2229 109a 2.2932 1.15
78a -7.2229 110a 2.3978 4.18
78a -7.2229 111a 2.4739 2.76
78a -7.2229 115a 2.7253 1.7

184 singlet∆E (eV): 8.88Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7598 90a 0.5697 1.54
75a -8.7598 94a 0.8039 2.92
75a -8.7598 95a 0.8595 2.59
77a -7.3428 105a 1.9223 1.48
77a -7.3428 106a 2.0540 1.08
77a -7.3428 107a 2.1048 1.65
77a -7.3428 108a 2.1416 2.04
77a -7.3428 109a 2.2932 22.47
77a -7.3428 112a 2.5224 2.26
77a -7.3428 115a 2.7253 1.15

185 singlet∆E (eV): 8.91Osc. strength : 9.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7598 90a 0.5697 1.41
75a -8.7598 94a 0.8039 1.12
76a -8.6017 94a 0.8039 1.06
76a -8.6017 96a 1.1496 1.56
77a -7.3428 106a 2.0540 3.12
77a -7.3428 107a 2.1048 3.98
77a -7.3428 110a 2.3978 3.16
77a -7.3428 111a 2.4739 2.71
77a -7.3428 113a 2.5500 3.86
80a -7.1132 109a 2.2932 6.19

186 singlet∆E (eV): 8.94Osc. strength : 6.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7598 92a 0.6970 1.89
75a -8.7598 93a 0.7393 2.38
75a -8.7598 95a 0.8595 1.58
76a -8.6017 92a 0.6970 1.6
76a -8.6017 94a 0.8039 2.31
77a -7.3428 105a 1.9223 2.46
77a -7.3428 106a 2.0540 1.99
77a -7.3428 108a 2.1416 9.95
77a -7.3428 110a 2.3978 1.14
77a -7.3428 111a 2.4739 8.45

187 singlet∆E (eV): 8.94Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
64a -12.4989 81a -2.3143 4.47
65a -12.3188 81a -2.3143 4.31
66a -11.7358 81a -2.3143 1.57
66a -11.7358 82a -2.0665 3.26
66a -11.7358 83a -1.6951 8.89
67a -11.7121 83a -1.6951 1.52
68a -11.5837 82a -2.0665 1.12
68a -11.5837 83a -1.6951 40.8
68a -11.5837 84a -1.6163 2.36
72a -10.3531 85a -0.4707 1.05

188 singlet∆E (eV): 8.96Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7598 93a 0.7393 1.88
75a -8.7598 94a 0.8039 2.2
77a -7.3428 108a 2.1416 1.09
78a -7.2229 104a 1.8720 1.13
78a -7.2229 105a 1.9223 1.11
78a -7.2229 107a 2.1048 6.33
78a -7.2229 109a 2.2932 2.6
78a -7.2229 110a 2.3978 4.23
78a -7.2229 111a 2.4739 27.16
78a -7.2229 112a 2.5224 1.48

189 singlet∆E (eV): 8.96Osc. strength : 8.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7358 83a -1.6951 1.74
68a -11.5837 83a -1.6951 8.64
75a -8.7598 92a 0.6970 13.05
75a -8.7598 93a 0.7393 4.36
75a -8.7598 94a 0.8039 16.08
75a -8.7598 95a 0.8595 5.98
76a -8.6017 92a 0.6970 5.61
76a -8.6017 93a 0.7393 5.83
76a -8.6017 94a 0.8039 3.62
76a -8.6017 95a 0.8595 1.41

190 singlet∆E (eV): 8.97Osc. strength : 4.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.5837 83a -1.6951 2.26
75a -8.7598 90a 0.5697 1.97
75a -8.7598 91a 0.6061 1.28
75a -8.7598 92a 0.6970 2.74
75a -8.7598 93a 0.7393 47.79
75a -8.7598 95a 0.8595 3.47
75a -8.7598 96a 1.1496 1.16
76a -8.6017 92a 0.6970 5.01
76a -8.6017 93a 0.7393 9.97
76a -8.6017 94a 0.8039 2.77

191 singlet∆E (eV): 8.99Osc. strength : 1.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7598 93a 0.7393 1.66
76a -8.6017 92a 0.6970 1.5
77a -7.3428 105a 1.9223 1.57
77a -7.3428 107a 2.1048 1.17
77a -7.3428 108a 2.1416 9.75
77a -7.3428 109a 2.2932 12.19
77a -7.3428 111a 2.4739 1.45
77a -7.3428 114a 2.6335 6.36
78a -7.2229 107a 2.1048 1.49
78a -7.2229 111a 2.4739 1.19

192 singlet∆E (eV): 8.99Osc. strength : 3.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -12.3188 81a -2.3143 1.42
66a -11.7358 82a -2.0665 2.1
67a -11.7121 81a -2.3143 2.87
67a -11.7121 82a -2.0665 3.58
68a -11.5837 83a -1.6951 1.82
75a -8.7598 92a 0.6970 6.2
75a -8.7598 94a 0.8039 2.61
76a -8.6017 93a 0.7393 1.68
77a -7.3428 106a 2.0540 2.11
77a -7.3428 109a 2.2932 1.45

193 singlet∆E (eV): 9.00Osc. strength : 6.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -12.9635 81a -2.3143 1.7
66a -11.7358 81a -2.3143 2.83
67a -11.7121 81a -2.3143 16.73
67a -11.7121 82a -2.0665 32.56
67a -11.7121 83a -1.6951 3.17
67a -11.7121 84a -1.6163 6.75
68a -11.5837 81a -2.3143 1.46
72a -10.3531 85a -0.4707 3.6
75a -8.7598 92a 0.6970 1.85
77a -7.3428 106a 2.0540 1.02

194 singlet∆E (eV): 9.00Osc. strength : 6.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -12.3188 81a -2.3143 1.47
67a -11.7121 81a -2.3143 4.95
67a -11.7121 82a -2.0665 7.31
67a -11.7121 84a -1.6163 1.21
68a -11.5837 83a -1.6951 2.42
68a -11.5837 84a -1.6163 1.5
75a -8.7598 92a 0.6970 3.65
76a -8.6017 96a 1.1496 1.76
78a -7.2229 106a 2.0540 1.32
78a -7.2229 112a 2.5224 1.03

195 singlet∆E (eV): 9.01Osc. strength : 3.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.5837 83a -1.6951 1.58
71a -10.5157 86a -0.1649 2.3
72a -10.3531 85a -0.4707 72.87
72a -10.3531 88a 0.1312 1.3
74a -9.3317 90a 0.5697 1.92

196 singlet∆E (eV): 9.02Osc. strength : 8.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -12.3188 81a -2.3143 2.15
66a -11.7358 81a -2.3143 5.58
66a -11.7358 82a -2.0665 13.09
66a -11.7358 83a -1.6951 2.81
68a -11.5837 82a -2.0665 1.18
68a -11.5837 83a -1.6951 1.1
78a -7.2229 106a 2.0540 3.25
78a -7.2229 108a 2.1416 5.73
78a -7.2229 109a 2.2932 4.15
78a -7.2229 110a 2.3978 2.56

197 singlet∆E (eV): 9.03Osc. strength : 7.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -12.3188 81a -2.3143 3.21
66a -11.7358 81a -2.3143 3.71
66a -11.7358 82a -2.0665 8
66a -11.7358 83a -1.6951 3.61
68a -11.5837 84a -1.6163 2.13
72a -10.3531 85a -0.4707 1.35
76a -8.6017 96a 1.1496 2.79
76a -8.6017 97a 1.1745 4.76
78a -7.2229 106a 2.0540 2.25
78a -7.2229 108a 2.1416 5.07

198 singlet∆E (eV): 9.04Osc. strength : 6.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7358 81a -2.3143 4.19
66a -11.7358 82a -2.0665 10.91
66a -11.7358 83a -1.6951 1.94
67a -11.7121 81a -2.3143 1.04
68a -11.5837 82a -2.0665 1.17
75a -8.7598 92a 0.6970 3.62
76a -8.6017 96a 1.1496 9.79
76a -8.6017 97a 1.1745 5.55
77a -7.3428 106a 2.0540 3.91
77a -7.3428 107a 2.1048 1.06

199 singlet∆E (eV): 9.04Osc. strength : 2.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -12.3188 81a -2.3143 2.26
66a -11.7358 81a -2.3143 1.33
66a -11.7358 82a -2.0665 3.8
66a -11.7358 83a -1.6951 2.25
76a -8.6017 96a 1.1496 21.53
76a -8.6017 97a 1.1745 4.29
77a -7.3428 106a 2.0540 1.4
77a -7.3428 109a 2.2932 2.11
77a -7.3428 110a 2.3978 13.39
77a -7.3428 111a 2.4739 3.16

200 singlet∆E (eV): 9.07Osc. strength : 6.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -12.3188 81a -2.3143 18.59
66a -11.7358 81a -2.3143 3.26
66a -11.7358 82a -2.0665 9.36
66a -11.7358 84a -1.6163 2.86
68a -11.5837 83a -1.6951 2.84
68a -11.5837 84a -1.6163 12.94
73a -9.3719 90a 0.5697 1.24
74a -9.3317 89a 0.4367 4.39
74a -9.3317 90a 0.5697 1.29
75a -8.7598 97a 1.1745 2.5

Final results

Total Energy -1663.53145058 Eh
Final Single Point Energy -1663.43665012
CPCM Dielectric -0.38099365 Eh
Nuclear Repulsion 1906.85550489 Eh

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