GENERAL INFO

Title: /Principal_dataset/3n 3n-f-cation_dmso__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328588
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 1.649319
S2 C14 1.649872
N3 H21 1.025035
N3 H31 1.028093
N3 C17 1.441013
N3 H22 1.063962
N4 H23 1.068636
N4 C11 1.438706
N4 H30 1.027040
N4 H24 1.025959
O5 C20 1.231769
O6 C10 1.231361
C7 H25 1.090426
C7 C9 1.508139
C7 C19 1.506067
C7 C8 1.528307
C8 H33 1.090894
C8 H32 1.088372
C8 H34 1.091735
C9 C10 1.448773
C9 C11 1.347723
C10 N12 1.370198
C11 N13 1.352863
N12 H29 1.014485
N12 C14 1.358945
N13 H28 1.015542
N13 C14 1.359771
N15 C16 1.361082
N15 H27 1.015359
N15 C17 1.350961
C16 N18 1.359255
C17 C19 1.348990
N18 H26 1.014461
N18 C20 1.370906
C19 C20 1.444130

Solvation input

CPCM Dielectric -0.37643649Eh

Parameters:
Epsilon 46.8260
Refrac 1.4170
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1663.53493175 Eh
Nuclear Repulsion 1908.28437281 Eh
Electronic Energy -3571.81930456 Eh
One Electron Energy -6027.57049911 Eh
Two Electron Energy 2455.75119454 Eh
Potential Energy -3320.88817958 Eh
Kinetic Energy 1657.35324782 Eh
Virial Ratio 2.00372985

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 3.93304 -2.76818 1.16486
y -1.63589 0.36998 -1.26591
z 13.67759 -9.19155 4.48605
μ [Debye] 12.21229

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 -61.134649 0.00 0 0.0000
1 singlet -60.997564 3.73 30086 332.379 1.80E-04 -1.79E-02 2.20E-04 4.07E-02 4.44E-02
2 singlet -60.997223 3.74 30161 331.553 7.60E-05 2.77E-02 -2.58E-03 7.36E-03 2.88E-02
3 singlet -60.986876 4.02 32432 308.337 2.97E-01 1.41 -8.57E-01 -5.35E-01 1.73
4 singlet -60.981587 4.16 33593 297.683 1.49E-02 -1.73E-01 1.07E-01 -3.23E-01 3.82E-01
5 singlet -60.980510 4.19 33829 295.603 3.25E-04 -5.20E-02 1.21E-02 -1.74E-02 5.62E-02
6 singlet -60.979613 4.22 34026 293.893 3.05E-04 1.11E-02 1.52E-02 -5.09E-02 5.43E-02
7 singlet -60.974124 4.37 35231 283.844 1.10E-02 -1.93E-01 2.62E-02 -2.55E-01 3.21E-01
8 singlet -60.970485 4.47 36030 277.552 8.69E-02 -8.51E-01 -1.65E-02 2.63E-01 8.91E-01
9 singlet -60.967757 4.54 36628 273.015 2.16E-03 1.23E-01 -2.86E-02 -5.82E-02 1.39E-01
10 singlet -60.966786 4.57 36842 271.435 1.10E-03 9.21E-02 -3.69E-02 7.02E-03 9.95E-02
11 singlet -60.959055 4.78 38538 259.485 5.89E-01 2.12 -3.43E-01 -6.46E-01 2.24
12 singlet -60.951767 4.98 40138 249.144 8.79E-02 5.57E-01 -2.43E-01 5.92E-01 8.49E-01
13 singlet -60.948468 5.07 40862 244.730 7.19E-04 -1.97E-02 4.68E-02 -5.66E-02 7.61E-02
14 singlet -60.947573 5.09 41058 243.559 3.49E-01 -1.26E-01 -1.68E-01 1.66 1.67
15 singlet -60.946793 5.11 41229 242.548 1.69E-03 5.25E-02 3.11E-02 -9.89E-02 1.16E-01
16 singlet -60.946162 5.13 41368 241.735 3.06E-01 1.47 -5.08E-01 -3.13E-02 1.56
17 singlet -60.933057 5.49 44244 226.021 7.56E-03 8.99E-02 2.16E-01 3.71E-02 2.37E-01
18 singlet -60.931286 5.53 44633 224.053 4.47E-04 -1.94E-02 -5.38E-02 -4.89E-03 5.74E-02
19 singlet -60.930610 5.55 44781 223.311 2.73E-03 4.36E-02 1.26E-01 -4.58E-02 1.41E-01
20 singlet -60.929065 5.59 45120 221.632 5.65E-03 3.82E-02 6.52E-02 1.88E-01 2.03E-01
21 singlet -60.920896 5.82 46913 213.162 1.03E-02 6.42E-02 -8.54E-02 2.47E-01 2.69E-01
22 singlet -60.920610 5.82 46976 212.877 2.37E-02 -3.79E-01 8.76E-02 1.20E-01 4.07E-01
23 singlet -60.917985 5.90 47552 210.298 1.43E-02 -4.75E-02 2.93E-01 1.06E-01 3.15E-01
24 singlet -60.917876 5.90 47576 210.192 1.52E-02 -1.40E-01 -2.38E-01 -1.71E-01 3.24E-01
25 singlet -60.917584 5.91 47640 209.909 9.13E-02 2.98E-01 7.36E-01 -1.51E-02 7.94E-01
26 singlet -60.915739 5.96 48045 208.140 3.43E-02 -1.37E-01 7.75E-02 -4.58E-01 4.84E-01
27 singlet -60.910466 6.10 49202 203.244 5.62E-03 -1.34E-01 1.36E-01 -2.81E-02 1.93E-01
28 singlet -60.909539 6.13 49406 202.408 6.01E-02 -4.63E-01 3.88E-01 1.87E-01 6.32E-01
29 singlet -60.904185 6.27 50581 197.706 5.66E-02 1.47E-01 -4.44E-01 -3.86E-01 6.07E-01
30 singlet -60.902965 6.30 50849 196.664 1.38E-01 3.52E-01 -8.75E-01 -9.31E-02 9.48E-01
31 singlet -60.901744 6.34 51116 195.634 6.02E-03 1.88E-01 3.58E-02 -4.56E-02 1.96E-01
32 singlet -60.900634 6.37 51360 194.705 3.99E-02 -1.71E-01 4.16E-01 2.30E-01 5.06E-01
33 singlet -60.900021 6.38 51495 194.197 3.09E-03 -1.34E-01 -1.41E-03 -4.16E-02 1.40E-01
34 singlet -60.899554 6.40 51597 193.811 1.42E-02 -2.67E-01 -1.35E-01 -3.11E-02 3.01E-01
35 singlet -60.898541 6.42 51820 192.979 3.92E-03 -1.24E-01 8.95E-02 3.62E-02 1.57E-01
36 singlet -60.897844 6.44 51973 192.411 2.63E-02 4.57E-02 4.00E-01 6.80E-02 4.08E-01
37 singlet -60.897356 6.46 52080 192.016 1.93E-01 -1.68E-01 1.02 3.75E-01 1.10
38 singlet -60.897159 6.46 52123 191.856 1.02E-02 -2.97E-02 7.63E-02 -2.40E-01 2.54E-01
39 singlet -60.895973 6.49 52383 190.903 1.93E-01 2.86E-01 -1.04 -2.04E-01 1.10
40 singlet -60.892934 6.58 53050 188.503 5.40E-02 -1.60E-01 5.00E-01 2.42E-01 5.79E-01
41 singlet -60.892463 6.59 53154 188.136 1.14E-02 1.82E-01 -1.29E-01 -1.42E-01 2.65E-01
42 singlet -60.892012 6.60 53252 187.787 7.76E-02 2.50E-01 -6.35E-01 -1.15E-01 6.92E-01
43 singlet -60.889063 6.68 53900 185.532 1.22E-03 4.76E-02 6.69E-02 2.74E-02 8.66E-02
44 singlet -60.888998 6.68 53914 185.483 1.49E-03 -8.02E-02 4.41E-02 2.74E-02 9.56E-02
45 singlet -60.888875 6.69 53941 185.390 8.84E-03 -1.15E-02 -2.25E-01 5.62E-02 2.32E-01
46 singlet -60.887617 6.72 54217 184.446 2.07E-02 -9.43E-02 1.43E-02 -3.41E-01 3.54E-01
47 singlet -60.885612 6.78 54657 182.961 1.92E-02 -2.46E-01 1.26E-01 1.97E-01 3.40E-01
48 singlet -60.885050 6.79 54780 182.549 2.43E-03 -1.12E-01 3.67E-02 -2.51E-02 1.21E-01
49 singlet -60.884808 6.80 54834 182.372 3.85E-03 8.01E-02 1.18E-01 -5.14E-02 1.52E-01
50 singlet -60.884080 6.82 54993 181.842 8.25E-03 1.47E-01 -8.98E-02 1.39E-01 2.22E-01
51 singlet -60.880201 6.92 55845 179.070 1.15E-03 6.52E-02 -1.46E-02 -4.83E-02 8.25E-02
52 singlet -60.879025 6.96 56103 178.246 1.74E-03 1.00E-01 -4.64E-03 1.42E-02 1.01E-01
53 singlet -60.878290 6.98 56264 177.735 1.54E-02 -2.28E-01 1.94E-01 -1.37E-02 3.00E-01
54 singlet -60.878168 6.98 56291 177.651 1.06E-03 -2.16E-02 -6.34E-03 7.55E-02 7.88E-02
55 singlet -60.877812 6.99 56369 177.404 3.41E-03 -7.70E-03 -1.06E-02 -1.40E-01 1.41E-01
56 singlet -60.877087 7.01 56528 176.905 5.77E-03 9.82E-02 -9.93E-02 -1.18E-01 1.83E-01
57 singlet -60.876126 7.03 56739 176.248 1.76E-03 3.61E-02 9.45E-02 -3.26E-03 1.01E-01
58 singlet -60.875535 7.05 56869 175.845 1.45E-03 -2.75E-02 1.60E-02 8.61E-02 9.18E-02
59 singlet -60.872460 7.13 57544 173.783 4.74E-03 -4.68E-02 -1.39E-01 -7.36E-02 1.64E-01
60 singlet -60.871599 7.16 57733 173.214 1.30E-03 -8.51E-02 4.74E-03 1.38E-02 8.64E-02
61 singlet -60.871378 7.16 57781 173.069 6.36E-03 -9.56E-02 -1.45E-01 7.63E-02 1.90E-01
62 singlet -60.870194 7.20 58041 172.294 3.36E-02 -2.14E-01 5.70E-02 -3.76E-01 4.36E-01
63 singlet -60.869849 7.21 58117 172.070 1.35E-02 -3.68E-02 -5.99E-02 2.67E-01 2.76E-01
64 singlet -60.868592 7.24 58393 171.256 7.28E-03 -9.03E-02 7.17E-03 -1.81E-01 2.02E-01
65 singlet -60.868021 7.26 58518 170.890 1.55E-02 -2.30E-01 -1.68E-01 7.78E-02 2.95E-01
66 singlet -60.867757 7.26 58576 170.721 7.56E-03 -1.86E-01 7.51E-02 4.56E-02 2.06E-01
67 singlet -60.867390 7.27 58656 170.486 4.50E-03 1.39E-01 3.87E-03 -7.68E-02 1.59E-01
68 singlet -60.867132 7.28 58713 170.322 4.08E-03 5.56E-02 -1.30E-01 5.27E-02 1.51E-01
69 singlet -60.866566 7.29 58837 169.962 1.58E-03 -8.68E-02 2.29E-02 2.89E-02 9.42E-02
70 singlet -60.865812 7.32 59003 169.485 5.11E-03 -1.17E-01 -1.19E-01 2.46E-02 1.68E-01
71 singlet -60.865483 7.32 59075 169.278 4.42E-03 2.77E-02 1.51E-01 3.20E-02 1.57E-01
72 singlet -60.863389 7.38 59534 167.972 5.22E-02 1.61E-01 5.12E-01 3.49E-03 5.37E-01
73 singlet -60.862762 7.40 59672 167.584 2.67E-03 2.85E-02 1.17E-01 5.79E-03 1.21E-01
74 singlet -60.861213 7.44 60012 166.635 6.23E-02 -2.60E-01 -4.95E-01 -1.68E-01 5.84E-01
75 singlet -60.860416 7.46 60187 166.151 8.22E-03 -1.66E-01 -9.10E-02 9.50E-02 2.12E-01
76 singlet -60.860367 7.46 60198 166.121 1.89E-02 3.58E-02 3.19E-01 1.94E-03 3.21E-01
77 singlet -60.860166 7.47 60242 166.000 1.01E-02 -1.20E-01 1.83E-01 -8.62E-02 2.35E-01
78 singlet -60.859473 7.49 60394 165.581 1.40E-02 -1.77E-01 1.50E-01 1.50E-01 2.77E-01
79 singlet -60.856870 7.56 60965 164.030 4.55E-03 -1.25E-01 2.42E-02 9.14E-02 1.56E-01
80 singlet -60.856634 7.57 61017 163.890 2.30E-03 1.03E-01 -1.86E-02 -3.60E-02 1.11E-01
81 singlet -60.855767 7.59 61207 163.381 8.71E-04 -4.57E-02 2.94E-02 -4.15E-02 6.84E-02
82 singlet -60.855606 7.59 61243 163.287 3.65E-04 1.22E-02 -1.35E-02 4.03E-02 4.42E-02
83 singlet -60.855208 7.60 61330 163.054 2.15E-02 3.82E-02 -2.00E-01 2.72E-01 3.40E-01
84 singlet -60.854619 7.62 61459 162.711 8.41E-03 2.11E-01 -1.64E-02 -1.67E-02 2.12E-01
85 singlet -60.853156 7.66 61780 161.865 5.20E-02 -3.93E-01 -3.19E-01 1.44E-01 5.26E-01
86 singlet -60.852710 7.67 61878 161.609 8.90E-03 -2.04E-01 2.10E-02 7.11E-02 2.17E-01
87 singlet -60.852463 7.68 61932 161.468 1.48E-02 6.22E-02 -2.27E-01 -1.53E-01 2.81E-01
88 singlet -60.852111 7.69 62010 161.267 2.92E-02 2.45E-01 2.77E-01 1.35E-01 3.94E-01
89 singlet -60.851794 7.70 62079 161.086 4.29E-03 4.74E-02 4.34E-03 -1.43E-01 1.50E-01
90 singlet -60.850776 7.72 62303 160.508 6.51E-03 -1.42E-02 -1.40E-02 1.84E-01 1.85E-01
91 singlet -60.850266 7.74 62415 160.221 7.04E-03 8.10E-02 1.74E-01 1.14E-02 1.92E-01
92 singlet -60.848784 7.78 62740 159.390 7.18E-02 -5.01E-01 2.17E-01 -2.78E-01 6.13E-01
93 singlet -60.848170 7.80 62875 159.048 4.34E-02 -2.20E-01 8.82E-02 4.13E-01 4.76E-01
94 singlet -60.848095 7.80 62891 159.007 6.67E-02 -3.66E-01 4.35E-01 1.56E-01 5.90E-01
95 singlet -60.847403 7.82 63043 158.623 9.71E-03 -1.09E-01 -2.67E-02 -1.95E-01 2.25E-01
96 singlet -60.846912 7.83 63151 158.353 1.98E-02 2.94E-01 3.21E-02 -1.26E-01 3.21E-01
97 singlet -60.846589 7.84 63222 158.176 1.28E-02 -1.57E-01 9.66E-02 1.80E-01 2.58E-01
98 singlet -60.845974 7.86 63357 157.839 3.12E-03 -9.18E-02 -8.53E-02 2.27E-02 1.27E-01
99 singlet -60.845566 7.87 63446 157.616 6.73E-02 -2.53E-01 5.08E-01 1.62E-01 5.91E-01
100 singlet -60.845217 7.88 63523 157.426 1.99E-02 2.70E-01 -1.69E-01 -4.19E-02 3.21E-01
101 singlet -60.844414 7.90 63699 156.990 2.16E-02 2.43E-01 2.28E-01 -1.24E-02 3.34E-01
102 singlet -60.844113 7.91 63765 156.827 5.46E-02 -2.08E-01 4.80E-01 8.74E-02 5.31E-01
103 singlet -60.843898 7.91 63812 156.712 1.34E-02 1.01E-01 1.96E-01 1.42E-01 2.63E-01
104 singlet -60.843374 7.93 63927 156.430 3.60E-03 -1.10E-02 6.55E-02 1.18E-01 1.36E-01
105 singlet -60.842589 7.95 64100 156.009 9.76E-03 5.13E-02 2.57E-02 -2.16E-01 2.23E-01
106 singlet -60.842039 7.96 64220 155.716 7.03E-03 -1.25E-01 1.34E-01 4.57E-02 1.89E-01
107 singlet -60.841896 7.97 64252 155.640 8.42E-03 -1.33E-02 1.95E-01 6.98E-02 2.07E-01
108 singlet -60.841727 7.97 64289 155.550 3.04E-02 3.35E-01 2.07E-01 -2.09E-02 3.95E-01
109 singlet -60.841432 7.98 64353 155.393 4.30E-02 4.16E-01 -1.27E-01 1.76E-01 4.69E-01
110 singlet -60.841288 7.98 64385 155.317 1.99E-02 -2.32E-01 2.06E-01 7.24E-02 3.19E-01
111 singlet -60.840813 8.00 64489 155.066 1.02E-01 3.95E-01 -5.46E-01 -2.56E-01 7.22E-01
112 singlet -60.840311 8.01 64600 154.801 3.78E-02 2.51E-01 3.59E-01 1.70E-02 4.38E-01
113 singlet -60.839524 8.03 64772 154.389 7.60E-02 3.32E-01 -4.33E-01 -2.97E-01 6.21E-01
114 singlet -60.839501 8.03 64777 154.377 1.03E-02 -1.27E-01 -2.09E-03 1.90E-01 2.29E-01
115 singlet -60.838913 8.05 64906 154.070 4.94E-03 -1.37E-01 4.55E-02 6.40E-02 1.58E-01
116 singlet -60.838433 8.06 65012 153.820 2.31E-02 -2.51E-01 6.20E-02 2.24E-01 3.42E-01
117 singlet -60.837998 8.07 65107 153.595 3.61E-02 -3.67E-01 2.07E-01 7.10E-02 4.27E-01
118 singlet -60.837266 8.09 65268 153.216 1.94E-02 -2.01E-01 9.41E-03 -2.39E-01 3.13E-01
119 singlet -60.837119 8.10 65300 153.141 2.59E-03 -1.12E-01 2.09E-02 -8.38E-03 1.14E-01
120 singlet -60.835652 8.14 65622 152.389 1.26E-02 -1.58E-01 1.62E-01 -1.09E-01 2.52E-01
121 singlet -60.834828 8.16 65803 151.970 1.30E-01 5.15E-01 -5.13E-01 -3.54E-01 8.09E-01
122 singlet -60.834426 8.17 65891 151.767 3.98E-03 -8.64E-02 1.04E-01 3.88E-02 1.41E-01
123 singlet -60.833852 8.18 66017 151.478 3.00E-02 6.40E-04 -1.60E-01 -3.52E-01 3.86E-01
124 singlet -60.832484 8.22 66317 150.792 3.38E-02 8.03E-02 -1.35E-01 3.78E-01 4.09E-01
125 singlet -60.832104 8.23 66401 150.602 3.30E-03 -1.27E-01 1.09E-02 -9.59E-03 1.27E-01
126 singlet -60.831672 8.24 66496 150.388 6.07E-04 1.86E-02 3.39E-02 -3.87E-02 5.48E-02
127 singlet -60.830815 8.27 66684 149.963 1.29E-02 -3.48E-02 2.47E-01 3.44E-02 2.52E-01
128 singlet -60.830598 8.27 66731 149.856 4.25E-03 -5.16E-02 -1.34E-01 1.18E-02 1.44E-01
129 singlet -60.830064 8.29 66848 149.594 5.28E-02 3.18E-01 -3.53E-01 -1.85E-01 5.10E-01
130 singlet -60.829590 8.30 66953 149.361 7.95E-03 -6.21E-02 1.87E-01 -5.02E-03 1.97E-01
131 singlet -60.828693 8.33 67149 148.923 1.67E-02 1.59E-01 -1.13E-01 -2.09E-01 2.86E-01
132 singlet -60.828260 8.34 67244 148.713 5.27E-02 2.84E-01 -2.78E-01 -3.16E-01 5.08E-01
133 singlet -60.827962 8.35 67310 148.568 8.29E-03 -1.16E-01 1.62E-01 2.11E-02 2.01E-01
134 singlet -60.827017 8.37 67517 148.112 6.18E-03 1.42E-01 -9.78E-02 -2.01E-02 1.73E-01
135 singlet -60.826653 8.38 67597 147.937 7.88E-03 -1.25E-01 1.42E-01 4.81E-02 1.95E-01
136 singlet -60.825977 8.40 67745 147.613 1.27E-03 5.84E-02 -3.96E-03 5.28E-02 7.88E-02
137 singlet -60.825819 8.40 67780 147.537 5.14E-03 9.58E-03 -9.27E-02 1.27E-01 1.58E-01
138 singlet -60.825519 8.41 67846 147.394 1.45E-02 5.28E-02 1.86E-01 1.82E-01 2.65E-01
139 singlet -60.824950 8.43 67971 147.123 1.47E-02 2.32E-01 1.13E-01 -6.89E-02 2.67E-01
140 singlet -60.824632 8.44 68041 146.973 2.27E-02 2.45E-01 9.27E-02 -2.03E-01 3.31E-01
141 singlet -60.824314 8.44 68110 146.822 1.59E-02 2.02E-01 1.66E-02 -1.89E-01 2.77E-01
142 singlet -60.824190 8.45 68138 146.763 7.53E-03 -7.37E-02 2.40E-02 -1.74E-01 1.90E-01
143 singlet -60.823812 8.46 68221 146.585 2.74E-02 1.62E-01 2.91E-01 1.44E-01 3.63E-01
144 singlet -60.823417 8.47 68307 146.399 3.08E-02 3.83E-01 -2.58E-02 -3.43E-02 3.85E-01
145 singlet -60.823272 8.47 68339 146.331 6.83E-03 1.76E-02 1.64E-01 -7.56E-02 1.81E-01
146 singlet -60.822920 8.48 68416 146.166 6.88E-03 -1.67E-01 -2.29E-02 6.78E-02 1.82E-01
147 singlet -60.822641 8.49 68478 146.035 2.71E-02 3.45E-01 9.42E-02 4.96E-02 3.61E-01
148 singlet -60.822396 8.50 68531 145.920 2.29E-02 -1.50E-02 -2.62E-01 -2.02E-01 3.31E-01
149 singlet -60.821914 8.51 68637 145.695 3.12E-02 1.89E-01 -2.89E-01 1.73E-01 3.86E-01
150 singlet -60.821403 8.52 68749 145.457 1.29E-02 -3.45E-03 -2.18E-01 1.18E-01 2.49E-01
151 singlet -60.821287 8.53 68775 145.404 1.53E-02 -3.50E-02 -2.54E-01 8.66E-02 2.71E-01
152 singlet -60.821045 8.53 68828 145.292 2.64E-03 -6.25E-02 -3.87E-03 -9.33E-02 1.12E-01
153 singlet -60.820950 8.54 68849 145.248 1.68E-03 -1.98E-02 1.76E-02 -8.58E-02 8.98E-02
154 singlet -60.820398 8.55 68970 144.992 8.18E-02 2.49E-01 5.72E-01 2.38E-02 6.25E-01
155 singlet -60.819316 8.58 69207 144.495 8.22E-04 -2.56E-02 -3.49E-02 -4.51E-02 6.25E-02
156 singlet -60.819286 8.58 69214 144.481 8.61E-04 -5.33E-02 3.87E-03 -3.52E-02 6.40E-02
157 singlet -60.818918 8.59 69295 144.313 4.89E-03 7.27E-02 -1.01E-01 8.68E-02 1.52E-01
158 singlet -60.818324 8.61 69425 144.042 3.16E-03 -1.67E-02 9.79E-02 -7.15E-02 1.22E-01
159 singlet -60.817906 8.62 69517 143.852 3.35E-03 -1.05E-01 -6.78E-02 1.34E-02 1.26E-01
160 singlet -60.817685 8.62 69565 143.751 9.55E-03 1.06E-01 8.92E-02 -1.60E-01 2.12E-01
161 singlet -60.817284 8.64 69653 143.570 1.30E-02 -1.86E-01 7.31E-02 1.46E-01 2.48E-01
162 singlet -60.817066 8.64 69701 143.471 1.96E-03 5.67E-02 2.93E-02 7.22E-02 9.64E-02
163 singlet -60.816837 8.65 69751 143.368 3.15E-03 -1.05E-01 -5.89E-02 -1.81E-02 1.21E-01
164 singlet -60.816420 8.66 69843 143.180 4.16E-03 -4.40E-02 1.28E-01 3.48E-02 1.40E-01
165 singlet -60.816318 8.66 69865 143.134 1.00E-02 4.69E-02 -1.81E-01 -1.11E-01 2.18E-01
166 singlet -60.815909 8.67 69955 142.950 6.06E-03 -8.41E-02 1.33E-01 5.95E-02 1.68E-01
167 singlet -60.815758 8.68 69988 142.883 1.45E-02 2.18E-01 -2.72E-02 1.40E-01 2.61E-01
168 singlet -60.815203 8.69 70110 142.635 8.45E-03 -1.60E-01 1.12E-01 -3.31E-02 1.99E-01
169 singlet -60.815181 8.69 70115 142.625 3.75E-04 3.44E-02 -2.17E-02 -1.01E-02 4.19E-02
170 singlet -60.814557 8.71 70252 142.347 2.87E-02 -2.73E-01 1.27E-01 2.08E-01 3.66E-01
171 singlet -60.814219 8.72 70326 142.196 3.70E-02 3.80E-01 -9.18E-02 -1.43E-01 4.16E-01
172 singlet -60.814005 8.73 70373 142.102 1.22E-03 -5.72E-02 -1.84E-02 4.59E-02 7.56E-02
173 singlet -60.813373 8.74 70512 141.822 7.80E-04 -1.95E-02 -3.68E-02 4.36E-02 6.03E-02
174 singlet -60.813027 8.75 70588 141.669 9.18E-03 -8.92E-02 -1.82E-01 -4.16E-02 2.07E-01
175 singlet -60.812673 8.76 70665 141.514 2.81E-02 6.08E-02 -3.30E-01 1.36E-01 3.62E-01
176 singlet -60.812133 8.78 70784 141.277 3.35E-03 9.07E-02 -7.10E-02 -4.82E-02 1.24E-01
177 singlet -60.811278 8.80 70971 140.903 2.64E-02 -2.21E-01 6.23E-03 -2.70E-01 3.50E-01
178 singlet -60.811116 8.80 71007 140.833 6.05E-03 -1.32E-01 -2.45E-02 9.96E-02 1.67E-01
179 singlet -60.810669 8.82 71105 140.638 6.57E-03 -5.17E-02 1.66E-01 6.81E-03 1.74E-01
180 singlet -60.810266 8.83 71194 140.463 1.74E-02 2.44E-01 -1.40E-01 -3.20E-02 2.84E-01
181 singlet -60.810096 8.83 71231 140.390 1.97E-03 7.70E-02 -2.25E-02 5.16E-02 9.54E-02
182 singlet -60.809195 8.86 71429 140.002 3.61E-03 -8.40E-02 5.45E-02 -8.13E-02 1.29E-01
183 singlet -60.809033 8.86 71464 139.932 1.37E-02 7.20E-02 1.45E-02 -2.40E-01 2.51E-01
184 singlet -60.808254 8.88 71635 139.598 9.70E-03 -1.93E-01 -3.26E-03 8.50E-02 2.11E-01
185 singlet -60.807715 8.90 71754 139.367 6.35E-03 -2.14E-02 -6.06E-02 1.58E-01 1.70E-01
186 singlet -60.806237 8.94 72078 138.740 9.20E-03 -1.66E-02 -8.47E-02 1.85E-01 2.05E-01
187 singlet -60.805680 8.95 72200 138.505 1.32E-02 1.91E-01 1.38E-01 -6.78E-02 2.45E-01
188 singlet -60.805604 8.95 72217 138.474 1.20E-02 -1.64E-01 -9.34E-02 1.38E-01 2.34E-01
189 singlet -60.805363 8.96 72270 138.372 1.58E-02 4.88E-02 2.47E-01 -9.35E-02 2.68E-01
190 singlet -60.804892 8.97 72373 138.175 7.31E-03 -1.46E-02 1.03E-01 -1.49E-01 1.82E-01
191 singlet -60.804435 8.99 72473 137.983 6.08E-03 -1.55E-01 -3.07E-02 -5.16E-02 1.66E-01
192 singlet -60.804382 8.99 72485 137.961 9.32E-04 -5.97E-02 1.12E-02 -2.30E-02 6.51E-02
193 singlet -60.804300 8.99 72503 137.927 1.11E-02 2.20E-01 -2.77E-02 4.01E-02 2.25E-01
194 singlet -60.804093 8.99 72548 137.841 2.62E-02 3.26E-01 -6.66E-02 9.07E-02 3.45E-01
195 singlet -60.803378 9.01 72705 137.543 9.13E-03 1.17E-01 5.65E-02 1.56E-01 2.03E-01
196 singlet -60.803177 9.02 72749 137.460 8.55E-03 -1.18E-01 -1.39E-01 7.28E-02 1.96E-01
197 singlet -60.802986 9.02 72791 137.381 5.83E-03 1.48E-01 6.55E-02 -1.23E-02 1.62E-01
198 singlet -60.802804 9.03 72831 137.305 4.71E-03 1.52E-02 -8.11E-02 1.20E-01 1.46E-01
199 singlet -60.802194 9.05 72965 137.053 5.75E-03 9.19E-02 2.95E-02 -1.28E-01 1.61E-01
200 singlet -60.801601 9.06 73095 136.809 6.20E-02 -5.06E-01 -1.08E-01 1.08E-01 5.28E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.73Osc. strength : 1.80E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.1922 81a -2.3138 33.07
78a -7.1922 82a -2.0295 7.41
78a -7.1922 83a -1.6754 14.86
78a -7.1922 84a -1.5922 14.81
79a -7.1760 81a -2.3138 22.51
79a -7.1760 83a -1.6754 6.11

2 singlet∆E (eV): 3.74Osc. strength : 7.60E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.1922 81a -2.3138 21.53
78a -7.1922 83a -1.6754 4.63
78a -7.1922 84a -1.5922 1.38
79a -7.1760 81a -2.3138 32.16
79a -7.1760 82a -2.0295 9.96
79a -7.1760 83a -1.6754 3.02
79a -7.1760 84a -1.5922 26.17

3 singlet∆E (eV): 4.02Osc. strength : 2.97E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3166 82a -2.0295 6.71
80a -7.0857 81a -2.3138 87.43
80a -7.0857 83a -1.6754 2.01

4 singlet∆E (eV): 4.16Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3166 81a -2.3138 38.49
77a -7.3166 83a -1.6754 5.2
80a -7.0857 82a -2.0295 50.5
80a -7.0857 84a -1.5922 2.23

5 singlet∆E (eV): 4.19Osc. strength : 3.25E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.1922 81a -2.3138 14.5
78a -7.1922 82a -2.0295 19.39
78a -7.1922 83a -1.6754 37.49
78a -7.1922 84a -1.5922 9.65
79a -7.1760 81a -2.3138 3.38
79a -7.1760 82a -2.0295 4.24
79a -7.1760 83a -1.6754 8.45
79a -7.1760 84a -1.5922 1.66

6 singlet∆E (eV): 4.22Osc. strength : 3.05E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.1922 81a -2.3138 2.23
78a -7.1922 82a -2.0295 3.78
78a -7.1922 83a -1.6754 3.81
78a -7.1922 84a -1.5922 5.55
79a -7.1760 81a -2.3138 11.17
79a -7.1760 82a -2.0295 24.12
79a -7.1760 83a -1.6754 18.71
79a -7.1760 84a -1.5922 29.61

7 singlet∆E (eV): 4.37Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3166 81a -2.3138 51.08
77a -7.3166 82a -2.0295 1.42
80a -7.0857 82a -2.0295 43.53

8 singlet∆E (eV): 4.47Osc. strength : 8.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -8.5881 81a -2.3138 1.11
77a -7.3166 81a -2.3138 1.21
77a -7.3166 82a -2.0295 81.38
77a -7.3166 84a -1.5922 1.08
80a -7.0857 81a -2.3138 7.97
80a -7.0857 83a -1.6754 4.36

9 singlet∆E (eV): 4.54Osc. strength : 2.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.1922 81a -2.3138 7.64
78a -7.1922 82a -2.0295 6.91
79a -7.1760 81a -2.3138 23.98
79a -7.1760 82a -2.0295 53.54
79a -7.1760 83a -1.6754 1.6
79a -7.1760 84a -1.5922 4.5

10 singlet∆E (eV): 4.57Osc. strength : 1.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.1922 81a -2.3138 19.48
78a -7.1922 82a -2.0295 61.07
78a -7.1922 83a -1.6754 3.63
78a -7.1922 84a -1.5922 1.41
79a -7.1760 81a -2.3138 5.67
79a -7.1760 82a -2.0295 7.12

11 singlet∆E (eV): 4.78Osc. strength : 5.89E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3166 82a -2.0295 7.19
80a -7.0857 83a -1.6754 84.48
80a -7.0857 84a -1.5922 1.86

12 singlet∆E (eV): 4.98Osc. strength : 8.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3166 83a -1.6754 16.55
80a -7.0857 83a -1.6754 2.4
80a -7.0857 84a -1.5922 78.16

13 singlet∆E (eV): 5.07Osc. strength : 7.19E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.1922 83a -1.6754 11.56
78a -7.1922 84a -1.5922 5.43
79a -7.1760 83a -1.6754 56.26
79a -7.1760 84a -1.5922 24.95

14 singlet∆E (eV): 5.09Osc. strength : 3.49E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3166 81a -2.3138 5.16
77a -7.3166 83a -1.6754 70.94
77a -7.3166 84a -1.5922 1.85
80a -7.0857 82a -2.0295 1.67
80a -7.0857 84a -1.5922 12.72

15 singlet∆E (eV): 5.11Osc. strength : 1.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.1922 83a -1.6754 22.07
78a -7.1922 84a -1.5922 60.05
79a -7.1760 83a -1.6754 4.17
79a -7.1760 84a -1.5922 11.84

16 singlet∆E (eV): 5.13Osc. strength : 3.06E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -8.5881 81a -2.3138 1.98
77a -7.3166 83a -1.6754 1.61
77a -7.3166 84a -1.5922 89.11
80a -7.0857 83a -1.6754 2.45

17 singlet∆E (eV): 5.49Osc. strength : 7.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.3428 81a -2.3138 8.94
73a -9.3428 83a -1.6754 2.48
74a -9.3184 81a -2.3138 4.99
74a -9.3184 82a -2.0295 12.97
74a -9.3184 83a -1.6754 1.4
75a -8.7283 82a -2.0295 1.19
76a -8.5881 81a -2.3138 59.83
77a -7.3166 84a -1.5922 1.78

18 singlet∆E (eV): 5.53Osc. strength : 4.47E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.3428 81a -2.3138 1.4
73a -9.3428 82a -2.0295 36.95
73a -9.3428 84a -1.5922 2.96
74a -9.3184 81a -2.3138 37.35
74a -9.3184 83a -1.6754 10.02
76a -8.5881 81a -2.3138 4.75
76a -8.5881 82a -2.0295 1.61

19 singlet∆E (eV): 5.55Osc. strength : 2.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.3428 81a -2.3138 26.61
73a -9.3428 82a -2.0295 1.62
73a -9.3428 83a -1.6754 7.4
74a -9.3184 82a -2.0295 23.86
74a -9.3184 84a -1.5922 1.8
75a -8.7283 81a -2.3138 8.97
76a -8.5881 81a -2.3138 22.09

20 singlet∆E (eV): 5.59Osc. strength : 5.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.3428 81a -2.3138 2.94
74a -9.3184 82a -2.0295 2.31
75a -8.7283 81a -2.3138 80.55
76a -8.5881 81a -2.3138 1.79
76a -8.5881 82a -2.0295 5.01

21 singlet∆E (eV): 5.82Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7283 81a -2.3138 3.38
75a -8.7283 83a -1.6754 3.39
76a -8.5881 82a -2.0295 82.63
76a -8.5881 84a -1.5922 1.98

22 singlet∆E (eV): 5.82Osc. strength : 2.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3166 86a -0.1200 8.83
77a -7.3166 87a 0.1082 1.92
80a -7.0857 85a -0.4394 84.88
80a -7.0857 88a 0.1617 1.59

23 singlet∆E (eV): 5.90Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7283 82a -2.0295 72.34
75a -8.7283 84a -1.5922 4.78
76a -8.5881 83a -1.6754 13.05
79a -7.1760 85a -0.4394 1.57

24 singlet∆E (eV): 5.90Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7283 82a -2.0295 2.33
78a -7.1922 86a -0.1200 10.15
78a -7.1922 87a 0.1082 3.56
79a -7.1760 85a -0.4394 55.96
79a -7.1760 86a -0.1200 13.9
79a -7.1760 87a 0.1082 1.13
79a -7.1760 88a 0.1617 8.04

25 singlet∆E (eV): 5.91Osc. strength : 9.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.1922 85a -0.4394 59.95
78a -7.1922 86a -0.1200 6.88
78a -7.1922 87a 0.1082 7.7
78a -7.1922 88a 0.1617 4.78
78a -7.1922 90a 0.5958 1.07
79a -7.1760 86a -0.1200 11.18
79a -7.1760 87a 0.1082 4.25

26 singlet∆E (eV): 5.96Osc. strength : 3.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3166 85a -0.4394 52.67
77a -7.3166 88a 0.1617 2.69
80a -7.0857 86a -0.1200 35.35
80a -7.0857 87a 0.1082 5.25

27 singlet∆E (eV): 6.10Osc. strength : 5.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.3428 81a -2.3138 7.34
73a -9.3428 82a -2.0295 23.49
73a -9.3428 84a -1.5922 7.74
74a -9.3184 81a -2.3138 43.93
74a -9.3184 83a -1.6754 6.27
75a -8.7283 83a -1.6754 5
76a -8.5881 84a -1.5922 2.93

28 singlet∆E (eV): 6.13Osc. strength : 6.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.3428 81a -2.3138 44.55
73a -9.3428 83a -1.6754 7.12
74a -9.3184 81a -2.3138 5.34
74a -9.3184 82a -2.0295 25.1
74a -9.3184 83a -1.6754 2.99
74a -9.3184 84a -1.5922 6.78
75a -8.7283 84a -1.5922 1.11
76a -8.5881 83a -1.6754 3.46

29 singlet∆E (eV): 6.27Osc. strength : 5.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -9.3184 81a -2.3138 2.14
75a -8.7283 81a -2.3138 1.42
75a -8.7283 82a -2.0295 1.96
75a -8.7283 83a -1.6754 1.02
75a -8.7283 84a -1.5922 2.34
76a -8.5881 82a -2.0295 1.32
76a -8.5881 83a -1.6754 32
76a -8.5881 84a -1.5922 48.63

30 singlet∆E (eV): 6.30Osc. strength : 1.38E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.3428 81a -2.3138 2.42
73a -9.3428 82a -2.0295 1.47
74a -9.3184 81a -2.3138 1.25
75a -8.7283 82a -2.0295 3.39
75a -8.7283 83a -1.6754 11.4
75a -8.7283 84a -1.5922 7.64
76a -8.5881 82a -2.0295 1.29
76a -8.5881 83a -1.6754 38.39
76a -8.5881 84a -1.5922 22.36
79a -7.1760 85a -0.4394 1.29

31 singlet∆E (eV): 6.34Osc. strength : 6.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -8.5881 84a -1.5922 1.05
77a -7.3166 85a -0.4394 12.97
77a -7.3166 86a -0.1200 15.33
77a -7.3166 87a 0.1082 4.45
77a -7.3166 91a 0.6470 1.11
80a -7.0857 85a -0.4394 7.49
80a -7.0857 86a -0.1200 21.34
80a -7.0857 87a 0.1082 5.85
80a -7.0857 88a 0.1617 20.22
80a -7.0857 90a 0.5958 2.93

32 singlet∆E (eV): 6.37Osc. strength : 3.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.3428 82a -2.0295 3.13
74a -9.3184 81a -2.3138 1.63
75a -8.7283 82a -2.0295 1.22
75a -8.7283 83a -1.6754 58.79
75a -8.7283 84a -1.5922 3.2
76a -8.5881 83a -1.6754 1.1
76a -8.5881 84a -1.5922 15.55
78a -7.1922 85a -0.4394 1.16
78a -7.1922 87a 0.1082 1.72
79a -7.1760 85a -0.4394 1.64

33 singlet∆E (eV): 6.38Osc. strength : 3.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7283 83a -1.6754 2.2
77a -7.3166 85a -0.4394 26.56
77a -7.3166 86a -0.1200 5.58
77a -7.3166 87a 0.1082 6.22
77a -7.3166 88a 0.1617 1.96
77a -7.3166 90a 0.5958 1.61
80a -7.0857 85a -0.4394 1.59
80a -7.0857 86a -0.1200 25.2
80a -7.0857 87a 0.1082 5.15
80a -7.0857 88a 0.1617 13.16

34 singlet∆E (eV): 6.40Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7283 83a -1.6754 1.71
75a -8.7283 84a -1.5922 2.54
78a -7.1922 85a -0.4394 11.63
78a -7.1922 86a -0.1200 4.07
78a -7.1922 88a 0.1617 2.73
79a -7.1760 85a -0.4394 28.13
79a -7.1760 86a -0.1200 30.53
79a -7.1760 87a 0.1082 1.92
79a -7.1760 88a 0.1617 8.43
79a -7.1760 90a 0.5958 2.43

35 singlet∆E (eV): 6.42Osc. strength : 3.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.3428 82a -2.0295 2.81
73a -9.3428 83a -1.6754 1.07
73a -9.3428 84a -1.5922 1.7
74a -9.3184 82a -2.0295 1.27
75a -8.7283 83a -1.6754 2.76
75a -8.7283 84a -1.5922 10.88
78a -7.1922 85a -0.4394 18.23
78a -7.1922 86a -0.1200 17.45
78a -7.1922 87a 0.1082 12.79
78a -7.1922 88a 0.1617 5.3

36 singlet∆E (eV): 6.44Osc. strength : 2.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.3428 82a -2.0295 3.39
73a -9.3428 83a -1.6754 23.91
74a -9.3184 82a -2.0295 28.49
74a -9.3184 83a -1.6754 22.24
74a -9.3184 84a -1.5922 11.71
75a -8.7283 84a -1.5922 2.06

37 singlet∆E (eV): 6.46Osc. strength : 1.93E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.3428 81a -2.3138 1.36
73a -9.3428 82a -2.0295 14.73
73a -9.3428 84a -1.5922 13.99
74a -9.3184 83a -1.6754 15.33
75a -8.7283 82a -2.0295 2.64
75a -8.7283 83a -1.6754 6.58
75a -8.7283 84a -1.5922 17.53
78a -7.1922 85a -0.4394 4.36
78a -7.1922 86a -0.1200 4.76
78a -7.1922 87a 0.1082 1.69

38 singlet∆E (eV): 6.46Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3166 85a -0.4394 1.83
77a -7.3166 86a -0.1200 3.58
77a -7.3166 88a 0.1617 7.66
77a -7.3166 89a 0.4708 2.92
80a -7.0857 86a -0.1200 7.45
80a -7.0857 87a 0.1082 57.99
80a -7.0857 88a 0.1617 9.14

39 singlet∆E (eV): 6.49Osc. strength : 1.93E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -10.4871 81a -2.3138 1.45
73a -9.3428 82a -2.0295 6.96
73a -9.3428 83a -1.6754 8.58
73a -9.3428 84a -1.5922 13.96
74a -9.3184 82a -2.0295 2.69
74a -9.3184 83a -1.6754 4.36
74a -9.3184 84a -1.5922 7.12
75a -8.7283 82a -2.0295 3.53
75a -8.7283 84a -1.5922 36.66
76a -8.5881 81a -2.3138 1.31

40 singlet∆E (eV): 6.58Osc. strength : 5.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7283 84a -1.5922 1.32
77a -7.3166 86a -0.1200 5.97
78a -7.1922 86a -0.1200 28.7
78a -7.1922 87a 0.1082 25.74
78a -7.1922 88a 0.1617 1.44
78a -7.1922 89a 0.4708 6.64
78a -7.1922 92a 0.7192 2.33
79a -7.1760 86a -0.1200 7.65
79a -7.1760 87a 0.1082 9.31
80a -7.0857 88a 0.1617 2.74

41 singlet∆E (eV): 6.59Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3166 86a -0.1200 38.03
77a -7.3166 87a 0.1082 10.32
77a -7.3166 88a 0.1617 1.66
78a -7.1922 86a -0.1200 6.62
78a -7.1922 87a 0.1082 6.34
79a -7.1760 88a 0.1617 1.95
79a -7.1760 89a 0.4708 1.86
80a -7.0857 88a 0.1617 16
80a -7.0857 89a 0.4708 9.72
80a -7.0857 90a 0.5958 1.06

42 singlet∆E (eV): 6.60Osc. strength : 7.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7283 84a -1.5922 2.3
77a -7.3166 86a -0.1200 3.71
77a -7.3166 87a 0.1082 3.11
78a -7.1922 86a -0.1200 3.74
78a -7.1922 87a 0.1082 4.41
78a -7.1922 88a 0.1617 3.26
78a -7.1922 89a 0.4708 1.18
79a -7.1760 86a -0.1200 13.68
79a -7.1760 87a 0.1082 21.27
79a -7.1760 88a 0.1617 16.97

43 singlet∆E (eV): 6.68Osc. strength : 1.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3166 86a -0.1200 1.77
77a -7.3166 87a 0.1082 5.01
77a -7.3166 92a 0.7192 1.18
78a -7.1922 86a -0.1200 2.34
78a -7.1922 92a 0.7192 11.33
78a -7.1922 93a 0.7631 1.59
78a -7.1922 94a 0.8250 3.64
79a -7.1760 88a 0.1617 4.72
79a -7.1760 89a 0.4708 2.2
79a -7.1760 90a 0.5958 1.5

44 singlet∆E (eV): 6.68Osc. strength : 1.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3166 86a -0.1200 1.46
77a -7.3166 87a 0.1082 2.84
77a -7.3166 92a 0.7192 1.11
78a -7.1922 88a 0.1617 4.02
78a -7.1922 89a 0.4708 2.87
78a -7.1922 92a 0.7192 11.15
78a -7.1922 93a 0.7631 18.6
78a -7.1922 94a 0.8250 5.84
79a -7.1760 86a -0.1200 3.5
79a -7.1760 87a 0.1082 1.09

45 singlet∆E (eV): 6.69Osc. strength : 8.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3166 86a -0.1200 4.72
77a -7.3166 87a 0.1082 10.75
77a -7.3166 91a 0.6470 1.21
77a -7.3166 92a 0.7192 2.94
77a -7.3166 93a 0.7631 1.57
78a -7.1922 86a -0.1200 1.49
78a -7.1922 89a 0.4708 1.61
78a -7.1922 92a 0.7192 15.81
78a -7.1922 93a 0.7631 3.6
78a -7.1922 94a 0.8250 6.62

46 singlet∆E (eV): 6.72Osc. strength : 2.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3166 88a 0.1617 19.09
77a -7.3166 89a 0.4708 8.74
77a -7.3166 92a 0.7192 2.31
77a -7.3166 93a 0.7631 13.45
77a -7.3166 94a 0.8250 1.12
80a -7.0857 86a -0.1200 3.74
80a -7.0857 87a 0.1082 4.56
80a -7.0857 88a 0.1617 1.21
80a -7.0857 89a 0.4708 1.15
80a -7.0857 91a 0.6470 9.44

47 singlet∆E (eV): 6.78Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3166 87a 0.1082 19.75
77a -7.3166 92a 0.7192 10.09
77a -7.3166 93a 0.7631 3.03
77a -7.3166 94a 0.8250 2.42
78a -7.1922 88a 0.1617 2.44
79a -7.1760 87a 0.1082 1.44
79a -7.1760 88a 0.1617 1.21
80a -7.0857 87a 0.1082 3.19
80a -7.0857 88a 0.1617 12.16
80a -7.0857 90a 0.5958 1.72

48 singlet∆E (eV): 6.79Osc. strength : 2.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3166 88a 0.1617 1.96
78a -7.1922 86a -0.1200 3.1
78a -7.1922 87a 0.1082 12.57
78a -7.1922 88a 0.1617 3.97
78a -7.1922 91a 0.6470 4.6
78a -7.1922 92a 0.7192 1.83
79a -7.1760 87a 0.1082 15.18
79a -7.1760 88a 0.1617 34.63
79a -7.1760 89a 0.4708 4.4
79a -7.1760 91a 0.6470 1.74

49 singlet∆E (eV): 6.80Osc. strength : 3.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3166 87a 0.1082 1.78
77a -7.3166 88a 0.1617 2.82
77a -7.3166 93a 0.7631 1.6
78a -7.1922 86a -0.1200 1.08
78a -7.1922 88a 0.1617 45.79
78a -7.1922 89a 0.4708 3.25
78a -7.1922 91a 0.6470 1.36
78a -7.1922 93a 0.7631 1.38
78a -7.1922 96a 1.1870 1.27
79a -7.1760 86a -0.1200 2.42

50 singlet∆E (eV): 6.82Osc. strength : 8.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3166 88a 0.1617 33.8
77a -7.3166 92a 0.7192 3.21
77a -7.3166 93a 0.7631 5.74
77a -7.3166 94a 0.8250 1.5
78a -7.1922 87a 0.1082 3.3
78a -7.1922 88a 0.1617 7.19
78a -7.1922 92a 0.7192 1.1
79a -7.1760 88a 0.1617 2.57
80a -7.0857 87a 0.1082 3.63
80a -7.0857 88a 0.1617 2.17

51 singlet∆E (eV): 6.92Osc. strength : 1.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3166 86a -0.1200 5.34
77a -7.3166 87a 0.1082 5.71
77a -7.3166 91a 0.6470 3.99
77a -7.3166 92a 0.7192 2.34
77a -7.3166 94a 0.8250 2.32
80a -7.0857 89a 0.4708 22.18
80a -7.0857 90a 0.5958 32.73
80a -7.0857 91a 0.6470 4.35
80a -7.0857 93a 0.7631 8.13
80a -7.0857 95a 0.8796 1.88

52 singlet∆E (eV): 6.96Osc. strength : 1.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.3428 83a -1.6754 37.08
73a -9.3428 84a -1.5922 28.74
74a -9.3184 83a -1.6754 20.43
74a -9.3184 84a -1.5922 11.71

53 singlet∆E (eV): 6.98Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.3428 83a -1.6754 1.36
73a -9.3428 84a -1.5922 2.69
74a -9.3184 83a -1.6754 1.13
74a -9.3184 84a -1.5922 8.32
77a -7.3166 87a 0.1082 3.52
77a -7.3166 89a 0.4708 1.94
78a -7.1922 87a 0.1082 1.35
78a -7.1922 89a 0.4708 4.72
78a -7.1922 90a 0.5958 1.15
78a -7.1922 91a 0.6470 1.41

54 singlet∆E (eV): 6.98Osc. strength : 1.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.3428 83a -1.6754 5.7
73a -9.3428 84a -1.5922 22.27
74a -9.3184 83a -1.6754 9.07
74a -9.3184 84a -1.5922 47.45
79a -7.1760 87a 0.1082 1.22
79a -7.1760 89a 0.4708 4.42
79a -7.1760 90a 0.5958 1.04
79a -7.1760 91a 0.6470 1.42

55 singlet∆E (eV): 6.99Osc. strength : 3.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3166 87a 0.1082 3.09
77a -7.3166 88a 0.1617 2.74
77a -7.3166 89a 0.4708 12.53
77a -7.3166 90a 0.5958 8.03
77a -7.3166 93a 0.7631 2.03
78a -7.1922 87a 0.1082 1.81
78a -7.1922 91a 0.6470 1.64
79a -7.1760 87a 0.1082 1
79a -7.1760 89a 0.4708 9.01
79a -7.1760 90a 0.5958 2.28

56 singlet∆E (eV): 7.01Osc. strength : 5.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3166 88a 0.1617 2.34
77a -7.3166 89a 0.4708 1.23
78a -7.1922 86a -0.1200 2.63
78a -7.1922 87a 0.1082 2.21
78a -7.1922 88a 0.1617 5.6
78a -7.1922 89a 0.4708 26.45
78a -7.1922 90a 0.5958 25.88
78a -7.1922 91a 0.6470 3.68
78a -7.1922 94a 0.8250 2.69
78a -7.1922 97a 1.2046 1.15

57 singlet∆E (eV): 7.03Osc. strength : 1.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.9406 81a -2.3138 1.16
70a -10.6984 81a -2.3138 12.06
72a -10.3424 81a -2.3138 79.18

58 singlet∆E (eV): 7.05Osc. strength : 1.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -10.3424 81a -2.3138 2.06
77a -7.3166 87a 0.1082 14.14
77a -7.3166 88a 0.1617 7.7
77a -7.3166 89a 0.4708 3.59
77a -7.3166 90a 0.5958 3.63
78a -7.1922 89a 0.4708 2.03
80a -7.0857 89a 0.4708 18.75
80a -7.0857 90a 0.5958 22.35
80a -7.0857 91a 0.6470 10.76
80a -7.0857 93a 0.7631 3.73

59 singlet∆E (eV): 7.13Osc. strength : 4.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.1922 87a 0.1082 2.25
78a -7.1922 90a 0.5958 6.51
79a -7.1760 86a -0.1200 1.53
79a -7.1760 87a 0.1082 5.44
79a -7.1760 89a 0.4708 8.18
79a -7.1760 90a 0.5958 54.65
79a -7.1760 93a 0.7631 4.18
79a -7.1760 95a 0.8796 4.14
79a -7.1760 96a 1.1870 2.99

60 singlet∆E (eV): 7.16Osc. strength : 1.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -8.5881 85a -0.4394 1.64
77a -7.3166 88a 0.1617 3.45
77a -7.3166 89a 0.4708 2.25
77a -7.3166 92a 0.7192 4.3
77a -7.3166 94a 0.8250 4
78a -7.1922 89a 0.4708 1.99
78a -7.1922 90a 0.5958 2.18
79a -7.1760 89a 0.4708 1.08
79a -7.1760 90a 0.5958 1.77
80a -7.0857 90a 0.5958 2.67

61 singlet∆E (eV): 7.16Osc. strength : 6.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.1922 87a 0.1082 5.58
78a -7.1922 89a 0.4708 19.29
78a -7.1922 90a 0.5958 39.71
78a -7.1922 91a 0.6470 3.24
78a -7.1922 93a 0.7631 4.27
78a -7.1922 97a 1.2046 1.83
79a -7.1760 87a 0.1082 2
79a -7.1760 89a 0.4708 1.93
79a -7.1760 90a 0.5958 2.52
80a -7.0857 91a 0.6470 1.05

62 singlet∆E (eV): 7.20Osc. strength : 3.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3166 88a 0.1617 1.55
77a -7.3166 90a 0.5958 41.44
77a -7.3166 93a 0.7631 1.26
79a -7.1760 89a 0.4708 2.24
79a -7.1760 94a 0.8250 2.62
79a -7.1760 95a 0.8796 1.47
80a -7.0857 91a 0.6470 17.5
80a -7.0857 94a 0.8250 1.28
80a -7.0857 95a 0.8796 15.67
80a -7.0857 97a 1.2046 2.02

63 singlet∆E (eV): 7.21Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7283 85a -0.4394 1.86
77a -7.3166 87a 0.1082 1.27
77a -7.3166 88a 0.1617 3.84
77a -7.3166 89a 0.4708 15.23
77a -7.3166 90a 0.5958 16.18
77a -7.3166 91a 0.6470 1.9
77a -7.3166 93a 0.7631 3.42
77a -7.3166 95a 0.8796 9.71
80a -7.0857 87a 0.1082 1.6
80a -7.0857 91a 0.6470 4.49

64 singlet∆E (eV): 7.24Osc. strength : 7.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3166 89a 0.4708 39.52
77a -7.3166 94a 0.8250 3.02
77a -7.3166 95a 0.8796 7.7
80a -7.0857 90a 0.5958 1.04
80a -7.0857 91a 0.6470 13.87
80a -7.0857 92a 0.7192 12.55
80a -7.0857 94a 0.8250 5.65
80a -7.0857 95a 0.8796 7.87
80a -7.0857 98a 1.3646 1.45

65 singlet∆E (eV): 7.26Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -10.3424 82a -2.0295 4.38
77a -7.3166 90a 0.5958 1.86
77a -7.3166 91a 0.6470 1.35
78a -7.1922 91a 0.6470 2.19
78a -7.1922 92a 0.7192 1.5
78a -7.1922 94a 0.8250 7.51
78a -7.1922 95a 0.8796 3.55
79a -7.1760 88a 0.1617 2.54
79a -7.1760 91a 0.6470 3.64
79a -7.1760 92a 0.7192 11.83

66 singlet∆E (eV): 7.26Osc. strength : 7.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.9406 81a -2.3138 2.44
70a -10.6984 81a -2.3138 3.36
70a -10.6984 82a -2.0295 5.76
71a -10.4871 81a -2.3138 6.68
72a -10.3424 82a -2.0295 62.3
79a -7.1760 91a 0.6470 4.38
79a -7.1760 94a 0.8250 3.36

67 singlet∆E (eV): 7.27Osc. strength : 4.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -10.3424 82a -2.0295 5.71
77a -7.3166 90a 0.5958 1.64
77a -7.3166 91a 0.6470 1.41
78a -7.1922 88a 0.1617 1.57
78a -7.1922 89a 0.4708 10.8
78a -7.1922 91a 0.6470 13.8
78a -7.1922 95a 0.8796 32.06
78a -7.1922 99a 1.4184 1.05
78a -7.1922 101a 1.6218 1.88
79a -7.1760 91a 0.6470 13.93

68 singlet∆E (eV): 7.28Osc. strength : 4.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3166 90a 0.5958 1.23
78a -7.1922 89a 0.4708 1.38
78a -7.1922 91a 0.6470 14.9
79a -7.1760 88a 0.1617 4.09
79a -7.1760 89a 0.4708 13.82
79a -7.1760 91a 0.6470 38.14
79a -7.1760 92a 0.7192 1.36
79a -7.1760 94a 0.8250 3.96
79a -7.1760 95a 0.8796 9.82
79a -7.1760 100a 1.5821 1.4

69 singlet∆E (eV): 7.29Osc. strength : 1.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7283 86a -0.1200 2.62
75a -8.7283 87a 0.1082 1.64
76a -8.5881 85a -0.4394 82.48
78a -7.1922 91a 0.6470 1.23
80a -7.0857 94a 0.8250 1.06
80a -7.0857 95a 0.8796 1.68

70 singlet∆E (eV): 7.32Osc. strength : 5.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -8.5881 85a -0.4394 1.15
77a -7.3166 91a 0.6470 5.38
78a -7.1922 87a 0.1082 1.06
78a -7.1922 88a 0.1617 2.86
78a -7.1922 89a 0.4708 4.35
78a -7.1922 91a 0.6470 36.41
78a -7.1922 94a 0.8250 1.11
78a -7.1922 95a 0.8796 23.54
78a -7.1922 96a 1.1870 2.25
78a -7.1922 97a 1.2046 1.12

71 singlet∆E (eV): 7.32Osc. strength : 4.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -8.5881 85a -0.4394 1.41
77a -7.3166 91a 0.6470 65.84
78a -7.1922 95a 0.8796 8.05
79a -7.1760 95a 0.8796 1.06
80a -7.0857 88a 0.1617 1.85
80a -7.0857 89a 0.4708 4.67
80a -7.0857 90a 0.5958 1.51
80a -7.0857 96a 1.1870 3.26
80a -7.0857 97a 1.2046 1.05

72 singlet∆E (eV): 7.38Osc. strength : 5.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.9406 81a -2.3138 13.65
70a -10.6984 81a -2.3138 37.66
70a -10.6984 82a -2.0295 5.95
71a -10.4871 81a -2.3138 19.68
72a -10.3424 81a -2.3138 3.85
72a -10.3424 82a -2.0295 8.41
75a -8.7283 85a -0.4394 2.27
77a -7.3166 91a 0.6470 1.48

73 singlet∆E (eV): 7.40Osc. strength : 2.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7283 85a -0.4394 77.77
76a -8.5881 86a -0.1200 5.76
76a -8.5881 87a 0.1082 2.79
77a -7.3166 90a 0.5958 2.65

74 singlet∆E (eV): 7.44Osc. strength : 6.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.5739 81a -2.3138 2.41
70a -10.6984 81a -2.3138 27.41
71a -10.4871 81a -2.3138 36.76
71a -10.4871 82a -2.0295 2.85
72a -10.3424 81a -2.3138 3.73
77a -7.3166 92a 0.7192 4.51
77a -7.3166 94a 0.8250 5.89
80a -7.0857 94a 0.8250 1.84
80a -7.0857 96a 1.1870 1.73

75 singlet∆E (eV): 7.46Osc. strength : 8.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3166 94a 0.8250 1.58
78a -7.1922 88a 0.1617 1.49
78a -7.1922 89a 0.4708 2.57
78a -7.1922 90a 0.5958 2.4
78a -7.1922 91a 0.6470 1.38
78a -7.1922 92a 0.7192 21.73
78a -7.1922 94a 0.8250 39.25
78a -7.1922 95a 0.8796 1.24
78a -7.1922 98a 1.3646 2.53
78a -7.1922 101a 1.6218 2.27

76 singlet∆E (eV): 7.46Osc. strength : 1.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -10.6984 81a -2.3138 3.45
71a -10.4871 81a -2.3138 6.46
71a -10.4871 82a -2.0295 1.28
77a -7.3166 92a 0.7192 7.73
77a -7.3166 94a 0.8250 22.17
77a -7.3166 95a 0.8796 10.4
79a -7.1760 90a 0.5958 1.57
79a -7.1760 92a 0.7192 3.33
79a -7.1760 95a 0.8796 8.32
80a -7.0857 92a 0.7192 3.62

77 singlet∆E (eV): 7.47Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -10.4871 81a -2.3138 1.34
77a -7.3166 92a 0.7192 1.56
77a -7.3166 94a 0.8250 4.03
77a -7.3166 95a 0.8796 1.98
78a -7.1922 90a 0.5958 1.04
78a -7.1922 92a 0.7192 5.56
78a -7.1922 95a 0.8796 8.71
79a -7.1760 88a 0.1617 1.05
79a -7.1760 89a 0.4708 2.1
79a -7.1760 90a 0.5958 6.69

78 singlet∆E (eV): 7.49Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3166 90a 0.5958 1.64
77a -7.3166 92a 0.7192 22.16
77a -7.3166 94a 0.8250 1.16
77a -7.3166 95a 0.8796 38.71
80a -7.0857 92a 0.7192 1.96
80a -7.0857 93a 0.7631 1.88
80a -7.0857 95a 0.8796 10.99
80a -7.0857 99a 1.4184 5.66

79 singlet∆E (eV): 7.56Osc. strength : 4.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3166 92a 0.7192 12.31
77a -7.3166 93a 0.7631 2.22
77a -7.3166 94a 0.8250 26.42
77a -7.3166 95a 0.8796 8.42
80a -7.0857 92a 0.7192 10.06
80a -7.0857 93a 0.7631 11.92
80a -7.0857 94a 0.8250 6.74
80a -7.0857 95a 0.8796 1.68
80a -7.0857 96a 1.1870 9.09
80a -7.0857 98a 1.3646 2.03

80 singlet∆E (eV): 7.57Osc. strength : 2.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.3166 90a 0.5958 3.69
77a -7.3166 93a 0.7631 47.17
77a -7.3166 94a 0.8250 1.5
80a -7.0857 92a 0.7192 9.92
80a -7.0857 93a 0.7631 12.63
80a -7.0857 94a 0.8250 7.13
80a -7.0857 95a 0.8796 2.35
80a -7.0857 96a 1.1870 4.12
80a -7.0857 97a 1.2046 1.82
80a -7.0857 99a 1.4184 1.64

81 singlet∆E (eV): 7.59Osc. strength : 8.71E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.1922 92a 0.7192 4.78
78a -7.1922 93a 0.7631 5.95
78a -7.1922 94a 0.8250 3.66
78a -7.1922 95a 0.8796 1.66
79a -7.1760 90a 0.5958 2.59
79a -7.1760 92a 0.7192 31.36
79a -7.1760 93a 0.7631 11.07
79a -7.1760 94a 0.8250 25.52
79a -7.1760 95a 0.8796 9.5
79a -7.1760 98a 1.3646 1.04

82 singlet∆E (eV): 7.59Osc. strength : 3.65E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.1922 90a 0.5958 1.53
78a -7.1922 92a 0.7192 8.9
78a -7.1922 93a 0.7631 54.62
78a -7.1922 94a 0.8250 12.07
78a -7.1922 95a 0.8796 2.21
79a -7.1760 93a 0.7631 13.9

83 singlet∆E (eV): 7.60Osc. strength : 2.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.9406 81a -2.3138 12.14
69a -10.9406 82a -2.0295 10.04
70a -10.6984 82a -2.0295 16.02
71a -10.4871 81a -2.3138 4.32
71a -10.4871 82a -2.0295 46.16
72a -10.3424 82a -2.0295 1.5

84 singlet∆E (eV): 7.62Osc. strength : 8.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.9406 81a -2.3138 1.37
70a -10.6984 82a -2.0295 1.67
72a -10.3424 83a -1.6754 1.02
77a -7.3166 90a 0.5958 3.38
77a -7.3166 91a 0.6470 2.22
77a -7.3166 92a 0.7192 13.2
77a -7.3166 93a 0.7631 2.73
80a -7.0857 93a 0.7631 3.49
80a -7.0857 96a 1.1870 48.05
80a -7.0857 97a 1.2046 5.18

85 singlet∆E (eV): 7.66Osc. strength : 5.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.5739 82a -2.0295 1.66
70a -10.6984 82a -2.0295 46.09
71a -10.4871 81a -2.3138 1.16
71a -10.4871 82a -2.0295 25.4
71a -10.4871 83a -1.6754 2.47
72a -10.3424 82a -2.0295 5.1
80a -7.0857 97a 1.2046 2.36
80a -7.0857 100a 1.5821 1.43

86 singlet∆E (eV): 7.67Osc. strength : 8.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -10.6984 82a -2.0295 5.94
77a -7.3166 90a 0.5958 3.38
77a -7.3166 91a 0.6470 2.99
77a -7.3166 94a 0.8250 3.51
78a -7.1922 98a 1.3646 1.49
79a -7.1760 96a 1.1870 9.57
80a -7.0857 96a 1.1870 1.47
80a -7.0857 97a 1.2046 52.05

87 singlet∆E (eV): 7.68Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.9406 81a -2.3138 25.08
69a -10.9406 82a -2.0295 1.13
71a -10.4871 81a -2.3138 2.84
71a -10.4871 82a -2.0295 2.73
72a -10.3424 81a -2.3138 1.44
72a -10.3424 83a -1.6754 2.49
78a -7.1922 96a 1.1870 5.42
79a -7.1760 90a 0.5958 1.73
79a -7.1760 92a 0.7192 1.15
79a -7.1760 96a 1.1870 19

88 singlet∆E (eV): 7.69Osc. strength : 2.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.9406 81a -2.3138 25.92
69a -10.9406 82a -2.0295 2.6
70a -10.6984 81a -2.3138 1.66
70a -10.6984 82a -2.0295 1.99
71a -10.4871 81a -2.3138 4.05
71a -10.4871 82a -2.0295 2.05
72a -10.3424 81a -2.3138 2.2
72a -10.3424 83a -1.6754 1.32
76a -8.5881 86a -0.1200 1.53
78a -7.1922 96a 1.1870 8.97

89 singlet∆E (eV): 7.70Osc. strength : 4.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.9406 81a -2.3138 1.16
78a -7.1922 90a 0.5958 2.39
78a -7.1922 91a 0.6470 3.95
78a -7.1922 92a 0.7192 3.3
78a -7.1922 96a 1.1870 19.72
78a -7.1922 97a 1.2046 20.68
78a -7.1922 98a 1.3646 3.46
78a -7.1922 99a 1.4184 1.91
78a -7.1922 100a 1.5821 6.97
78a -7.1922 101a 1.6218 1.79

90 singlet∆E (eV): 7.72Osc. strength : 6.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -10.3424 83a -1.6754 2.76
75a -8.7283 85a -0.4394 4.45
75a -8.7283 86a -0.1200 2.56
75a -8.7283 88a 0.1617 1.38
75a -8.7283 90a 0.5958 1.22
76a -8.5881 86a -0.1200 54.52
77a -7.3166 93a 0.7631 1.63
77a -7.3166 96a 1.1870 4.56
80a -7.0857 98a 1.3646 11.88
80a -7.0857 99a 1.4184 1.68

91 singlet∆E (eV): 7.74Osc. strength : 7.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.9406 81a -2.3138 5.55
70a -10.6984 82a -2.0295 1.52
71a -10.4871 84a -1.5922 1.28
72a -10.3424 83a -1.6754 4.64
75a -8.7283 85a -0.4394 1.13
76a -8.5881 86a -0.1200 19.95
77a -7.3166 89a 0.4708 1.5
77a -7.3166 93a 0.7631 1.02
77a -7.3166 94a 0.8250 1.07
77a -7.3166 96a 1.1870 2.97

92 singlet∆E (eV): 7.78Osc. strength : 7.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.9406 82a -2.0295 2.73
71a -10.4871 84a -1.5922 1.09
72a -10.3424 83a -1.6754 19.15
72a -10.3424 84a -1.5922 1.67
77a -7.3166 96a 1.1870 5.83
78a -7.1922 97a 1.2046 10.65
78a -7.1922 98a 1.3646 1.77
79a -7.1760 89a 0.4708 1.28
79a -7.1760 91a 0.6470 1.25
79a -7.1760 97a 1.2046 23.07

93 singlet∆E (eV): 7.80Osc. strength : 4.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.9406 81a -2.3138 1.38
72a -10.3424 83a -1.6754 16.73
72a -10.3424 84a -1.5922 1
77a -7.3166 96a 1.1870 2.86
77a -7.3166 97a 1.2046 9.26
77a -7.3166 101a 1.6218 1.19
78a -7.1922 96a 1.1870 4.06
78a -7.1922 97a 1.2046 4.6
78a -7.1922 98a 1.3646 4.95
78a -7.1922 106a 2.0749 1.34

94 singlet∆E (eV): 7.80Osc. strength : 6.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.9406 82a -2.0295 1.86
70a -10.6984 82a -2.0295 1.38
71a -10.4871 82a -2.0295 1.77
71a -10.4871 83a -1.6754 6.58
72a -10.3424 84a -1.5922 5.78
77a -7.3166 95a 0.8796 1.28
77a -7.3166 96a 1.1870 10.94
77a -7.3166 97a 1.2046 5.03
77a -7.3166 98a 1.3646 3.06
78a -7.1922 96a 1.1870 7.83

95 singlet∆E (eV): 7.82Osc. strength : 9.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -10.3424 83a -1.6754 20.25
77a -7.3166 94a 0.8250 1.11
77a -7.3166 95a 0.8796 1.4
77a -7.3166 97a 1.2046 2.84
78a -7.1922 96a 1.1870 7.37
78a -7.1922 97a 1.2046 18.43
78a -7.1922 98a 1.3646 4.57
79a -7.1760 96a 1.1870 2.14
79a -7.1760 97a 1.2046 1.13
80a -7.0857 97a 1.2046 1.86

96 singlet∆E (eV): 7.83Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7283 86a -0.1200 17.62
76a -8.5881 87a 0.1082 1.18
76a -8.5881 88a 0.1617 3.25
77a -7.3166 97a 1.2046 2.79
78a -7.1922 94a 0.8250 2.96
78a -7.1922 96a 1.1870 4.64
78a -7.1922 98a 1.3646 23.04
78a -7.1922 100a 1.5821 7.25
78a -7.1922 101a 1.6218 2.18
78a -7.1922 102a 1.7085 2.09

97 singlet∆E (eV): 7.84Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.9406 82a -2.0295 1.47
71a -10.4871 83a -1.6754 1.72
72a -10.3424 84a -1.5922 1.09
75a -8.7283 86a -0.1200 36.36
76a -8.5881 85a -0.4394 1.1
76a -8.5881 86a -0.1200 1.86
76a -8.5881 88a 0.1617 7.58
76a -8.5881 90a 0.5958 1.37
78a -7.1922 94a 0.8250 1.41
78a -7.1922 96a 1.1870 6.56

98 singlet∆E (eV): 7.86Osc. strength : 3.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7283 86a -0.1200 7.51
76a -8.5881 86a -0.1200 1.3
76a -8.5881 88a 0.1617 3.41
77a -7.3166 92a 0.7192 1.66
77a -7.3166 94a 0.8250 1.74
77a -7.3166 95a 0.8796 4
77a -7.3166 97a 1.2046 9.89
77a -7.3166 98a 1.3646 4.04
78a -7.1922 96a 1.1870 1.6
79a -7.1760 99a 1.4184 1.17

99 singlet∆E (eV): 7.87Osc. strength : 6.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.9406 82a -2.0295 6.04
71a -10.4871 83a -1.6754 5.91
72a -10.3424 83a -1.6754 1.45
72a -10.3424 84a -1.5922 11.3
77a -7.3166 96a 1.1870 30.54
77a -7.3166 97a 1.2046 1.97
79a -7.1760 95a 0.8796 1.19
79a -7.1760 98a 1.3646 4.9
79a -7.1760 99a 1.4184 3.87
79a -7.1760 101a 1.6218 1.16

100 singlet∆E (eV): 7.88Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -10.3424 84a -1.5922 2.57
77a -7.3166 96a 1.1870 3.1
77a -7.3166 97a 1.2046 3.03
78a -7.1922 95a 0.8796 1.32
78a -7.1922 96a 1.1870 1.42
78a -7.1922 97a 1.2046 2.49
78a -7.1922 98a 1.3646 2.59
78a -7.1922 99a 1.4184 3.56
79a -7.1760 95a 0.8796 6.78
79a -7.1760 96a 1.1870 3.54

101 singlet∆E (eV): 7.90Osc. strength : 2.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.9406 82a -2.0295 51.34
70a -10.6984 82a -2.0295 2.17
70a -10.6984 83a -1.6754 1.14
71a -10.4871 82a -2.0295 4.02
72a -10.3424 82a -2.0295 2.16
72a -10.3424 83a -1.6754 7.08
76a -8.5881 87a 0.1082 1.29
77a -7.3166 96a 1.1870 9.28
77a -7.3166 97a 1.2046 1.78
77a -7.3166 98a 1.3646 1.51

102 singlet∆E (eV): 7.91Osc. strength : 5.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.9406 82a -2.0295 5.9
71a -10.4871 83a -1.6754 1.07
72a -10.3424 84a -1.5922 8.6
74a -9.3184 85a -0.4394 1.07
75a -8.7283 87a 0.1082 1.47
76a -8.5881 87a 0.1082 2.7
77a -7.3166 96a 1.1870 8.27
77a -7.3166 97a 1.2046 30.49
77a -7.3166 98a 1.3646 1.65
78a -7.1922 95a 0.8796 1.15

103 singlet∆E (eV): 7.91Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.9406 82a -2.0295 1.93
71a -10.4871 83a -1.6754 1.04
72a -10.3424 83a -1.6754 2.51
75a -8.7283 85a -0.4394 1.66
75a -8.7283 86a -0.1200 5.24
75a -8.7283 87a 0.1082 10.71
75a -8.7283 88a 0.1617 4.1
76a -8.5881 87a 0.1082 40.11
77a -7.3166 96a 1.1870 1.48
77a -7.3166 97a 1.2046 2.94

104 singlet∆E (eV): 7.93Osc. strength : 3.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7283 87a 0.1082 1.94
76a -8.5881 87a 0.1082 4.69
77a -7.3166 97a 1.2046 3.98
78a -7.1922 93a 0.7631 1.25
78a -7.1922 94a 0.8250 1.74
78a -7.1922 95a 0.8796 2.78
78a -7.1922 96a 1.1870 1.48
78a -7.1922 97a 1.2046 6.04
78a -7.1922 98a 1.3646 1.61
78a -7.1922 99a 1.4184 15.5

105 singlet∆E (eV): 7.95Osc. strength : 9.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.9406 83a -1.6754 1.08
70a -10.6984 83a -1.6754 4.31
71a -10.4871 83a -1.6754 5.65
71a -10.4871 84a -1.5922 4.14
72a -10.3424 83a -1.6754 5.12
72a -10.3424 84a -1.5922 10.32
73a -9.3428 85a -0.4394 2.79
74a -9.3184 85a -0.4394 5.85
75a -8.7283 86a -0.1200 2.53
75a -8.7283 87a 0.1082 3.36

106 singlet∆E (eV): 7.96Osc. strength : 7.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -10.6984 84a -1.5922 1.5
71a -10.4871 83a -1.6754 4.3
72a -10.3424 84a -1.5922 11.58
73a -9.3428 85a -0.4394 3.57
74a -9.3184 85a -0.4394 1.86
75a -8.7283 86a -0.1200 4.92
75a -8.7283 87a 0.1082 2.53
75a -8.7283 88a 0.1617 1.22
76a -8.5881 88a 0.1617 12.15
77a -7.3166 97a 1.2046 1.52

107 singlet∆E (eV): 7.97Osc. strength : 8.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -10.4871 83a -1.6754 3.12
75a -8.7283 86a -0.1200 5.69
75a -8.7283 87a 0.1082 2.32
75a -8.7283 88a 0.1617 4.09
76a -8.5881 87a 0.1082 13.88
76a -8.5881 88a 0.1617 14.69
77a -7.3166 98a 1.3646 5.27
77a -7.3166 99a 1.4184 2.2
78a -7.1922 101a 1.6218 1.13
79a -7.1760 96a 1.1870 4.02

108 singlet∆E (eV): 7.97Osc. strength : 3.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.9406 82a -2.0295 1.47
72a -10.3424 84a -1.5922 5.29
73a -9.3428 85a -0.4394 21.53
73a -9.3428 87a 0.1082 2.44
74a -9.3184 85a -0.4394 18.95
76a -8.5881 87a 0.1082 2.01
77a -7.3166 98a 1.3646 6.98
77a -7.3166 99a 1.4184 3.07
78a -7.1922 96a 1.1870 1.08
78a -7.1922 101a 1.6218 1.34

109 singlet∆E (eV): 7.98Osc. strength : 4.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -10.3424 84a -1.5922 2.65
73a -9.3428 85a -0.4394 8.22
73a -9.3428 87a 0.1082 1.35
74a -9.3184 85a -0.4394 14.52
77a -7.3166 98a 1.3646 1.47
77a -7.3166 100a 1.5821 1.26
78a -7.1922 96a 1.1870 1.39
78a -7.1922 98a 1.3646 4.05
78a -7.1922 99a 1.4184 1.01
79a -7.1760 94a 0.8250 1.1

110 singlet∆E (eV): 7.98Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -10.6984 83a -1.6754 1.17
71a -10.4871 84a -1.5922 1.04
72a -10.3424 83a -1.6754 1.08
72a -10.3424 84a -1.5922 3.88
73a -9.3428 85a -0.4394 2.83
74a -9.3184 85a -0.4394 1.01
75a -8.7283 86a -0.1200 1.29
75a -8.7283 87a 0.1082 4.07
76a -8.5881 88a 0.1617 12.09
77a -7.3166 97a 1.2046 3.1

111 singlet∆E (eV): 8.00Osc. strength : 1.02E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -10.6984 84a -1.5922 1.24
71a -10.4871 83a -1.6754 22.36
72a -10.3424 84a -1.5922 3.69
73a -9.3428 85a -0.4394 2.25
76a -8.5881 88a 0.1617 2.1
77a -7.3166 98a 1.3646 2.92
77a -7.3166 99a 1.4184 2.32
77a -7.3166 100a 1.5821 3.49
78a -7.1922 97a 1.2046 1.35
78a -7.1922 98a 1.3646 1.12

112 singlet∆E (eV): 8.01Osc. strength : 3.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.3428 85a -0.4394 33.61
74a -9.3184 85a -0.4394 40.25
74a -9.3184 87a 0.1082 3.99
79a -7.1760 98a 1.3646 2.01
79a -7.1760 99a 1.4184 2.03
79a -7.1760 101a 1.6218 1.42
80a -7.0857 101a 1.6218 1.38

113 singlet∆E (eV): 8.03Osc. strength : 7.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -10.6984 84a -1.5922 1.5
71a -10.4871 83a -1.6754 3.23
72a -10.3424 84a -1.5922 9.66
73a -9.3428 85a -0.4394 8.23
74a -9.3184 85a -0.4394 1.39
75a -8.7283 87a 0.1082 2.85
76a -8.5881 88a 0.1617 1.45
77a -7.3166 97a 1.2046 3.63
77a -7.3166 101a 1.6218 4.73
78a -7.1922 100a 1.5821 1.48

114 singlet∆E (eV): 8.03Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -10.6984 83a -1.6754 2.22
71a -10.4871 84a -1.5922 2.49
75a -8.7283 87a 0.1082 1.7
77a -7.3166 98a 1.3646 1.62
77a -7.3166 99a 1.4184 2.67
77a -7.3166 101a 1.6218 4.6
78a -7.1922 96a 1.1870 2.25
78a -7.1922 97a 1.2046 6.83
78a -7.1922 99a 1.4184 26.83
78a -7.1922 100a 1.5821 12.65

115 singlet∆E (eV): 8.05Osc. strength : 4.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -10.6984 83a -1.6754 6.68
71a -10.4871 84a -1.5922 4.58
72a -10.3424 84a -1.5922 1.44
76a -8.5881 88a 0.1617 1.37
77a -7.3166 96a 1.1870 1.74
77a -7.3166 98a 1.3646 4.67
77a -7.3166 99a 1.4184 31.81
77a -7.3166 101a 1.6218 3.07
78a -7.1922 96a 1.1870 1.86
78a -7.1922 97a 1.2046 2.37

116 singlet∆E (eV): 8.06Osc. strength : 2.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -10.4871 84a -1.5922 1.11
77a -7.3166 99a 1.4184 9.21
77a -7.3166 101a 1.6218 1.82
78a -7.1922 95a 0.8796 1.19
78a -7.1922 96a 1.1870 6.37
78a -7.1922 98a 1.3646 4.97
78a -7.1922 99a 1.4184 3.64
78a -7.1922 100a 1.5821 5.32
78a -7.1922 101a 1.6218 32.02
78a -7.1922 106a 2.0749 2.57

117 singlet∆E (eV): 8.07Osc. strength : 3.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -10.6984 83a -1.6754 11.12
70a -10.6984 84a -1.5922 2.8
71a -10.4871 83a -1.6754 3.19
71a -10.4871 84a -1.5922 13.1
72a -10.3424 84a -1.5922 3.46
75a -8.7283 87a 0.1082 3.84
75a -8.7283 88a 0.1617 1.19
76a -8.5881 87a 0.1082 1.27
77a -7.3166 99a 1.4184 2.73
77a -7.3166 100a 1.5821 10.14

118 singlet∆E (eV): 8.09Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -10.4871 84a -1.5922 2.11
75a -8.7283 88a 0.1617 2.9
77a -7.3166 99a 1.4184 9.01
77a -7.3166 100a 1.5821 5.13
77a -7.3166 101a 1.6218 5.52
78a -7.1922 97a 1.2046 1.04
78a -7.1922 98a 1.3646 1.7
78a -7.1922 100a 1.5821 2.87
78a -7.1922 101a 1.6218 3.01
78a -7.1922 107a 2.1195 1.58

119 singlet∆E (eV): 8.10Osc. strength : 2.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7283 86a -0.1200 1.96
75a -8.7283 87a 0.1082 41.97
75a -8.7283 88a 0.1617 1.3
76a -8.5881 85a -0.4394 2.04
76a -8.5881 87a 0.1082 7.57
76a -8.5881 88a 0.1617 16.03
76a -8.5881 89a 0.4708 6.5
77a -7.3166 98a 1.3646 1.28
78a -7.1922 100a 1.5821 1.36
78a -7.1922 101a 1.6218 1.3

120 singlet∆E (eV): 8.14Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.5739 81a -2.3138 3.48
70a -10.6984 83a -1.6754 2.84
71a -10.4871 83a -1.6754 1.54
75a -8.7283 87a 0.1082 1.07
75a -8.7283 88a 0.1617 52.04
75a -8.7283 89a 0.4708 2.01
76a -8.5881 86a -0.1200 1.65
76a -8.5881 87a 0.1082 4.57
76a -8.5881 88a 0.1617 4.29
76a -8.5881 89a 0.4708 1.08

121 singlet∆E (eV): 8.16Osc. strength : 1.30E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -11.6807 81a -2.3138 2.12
68a -11.5739 81a -2.3138 1.52
68a -11.5739 82a -2.0295 2.36
70a -10.6984 83a -1.6754 1.48
71a -10.4871 83a -1.6754 11.12
75a -8.7283 88a 0.1617 2.88
77a -7.3166 98a 1.3646 1.72
77a -7.3166 99a 1.4184 3.1
77a -7.3166 100a 1.5821 4.27
77a -7.3166 101a 1.6218 12.03

122 singlet∆E (eV): 8.17Osc. strength : 3.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7283 88a 0.1617 3.17
77a -7.3166 96a 1.1870 1.86
77a -7.3166 98a 1.3646 1.51
77a -7.3166 99a 1.4184 4.6
77a -7.3166 101a 1.6218 1.7
80a -7.0857 101a 1.6218 2.59
80a -7.0857 102a 1.7085 63.13
80a -7.0857 103a 1.7925 1.6
80a -7.0857 104a 1.9084 6.43

123 singlet∆E (eV): 8.18Osc. strength : 3.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7135 81a -2.3138 2.84
68a -11.5739 83a -1.6754 1.25
69a -10.9406 83a -1.6754 1.16
70a -10.6984 83a -1.6754 50.85
70a -10.6984 84a -1.5922 3.32
71a -10.4871 84a -1.5922 15.8
72a -10.3424 83a -1.6754 2.89
75a -8.7283 88a 0.1617 1.63
77a -7.3166 100a 1.5821 7.35

124 singlet∆E (eV): 8.22Osc. strength : 3.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
64a -12.4810 81a -2.3138 1.14
68a -11.5739 81a -2.3138 42.5
70a -10.6984 81a -2.3138 1.79
70a -10.6984 83a -1.6754 2.14
71a -10.4871 84a -1.5922 10.61
75a -8.7283 88a 0.1617 2.54
77a -7.3166 100a 1.5821 13.46
77a -7.3166 101a 1.6218 2.59
78a -7.1922 102a 1.7085 1.59
79a -7.1760 102a 1.7085 1.71

125 singlet∆E (eV): 8.23Osc. strength : 3.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -10.6984 84a -1.5922 3.29
71a -10.4871 83a -1.6754 1.2
78a -7.1922 96a 1.1870 2.48
78a -7.1922 97a 1.2046 1.14
78a -7.1922 99a 1.4184 4.04
78a -7.1922 100a 1.5821 3.46
78a -7.1922 101a 1.6218 1.95
78a -7.1922 102a 1.7085 5.43
78a -7.1922 105a 1.9473 1.25
78a -7.1922 109a 2.3168 1.77

126 singlet∆E (eV): 8.24Osc. strength : 6.07E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.5739 81a -2.3138 4.77
78a -7.1922 97a 1.2046 1.96
78a -7.1922 99a 1.4184 4.38
78a -7.1922 102a 1.7085 46.61
78a -7.1922 103a 1.7925 2.86
78a -7.1922 106a 2.0749 1.7
79a -7.1760 96a 1.1870 2.63
79a -7.1760 98a 1.3646 2.76
79a -7.1760 99a 1.4184 3.02
79a -7.1760 100a 1.5821 2.54

127 singlet∆E (eV): 8.27Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -11.6807 82a -2.0295 1.04
68a -11.5739 81a -2.3138 23.37
69a -10.9406 83a -1.6754 1.06
69a -10.9406 84a -1.5922 1.37
70a -10.6984 84a -1.5922 6.02
71a -10.4871 84a -1.5922 18.7
77a -7.3166 100a 1.5821 15.27
80a -7.0857 100a 1.5821 1.94
80a -7.0857 101a 1.6218 2.68
80a -7.0857 102a 1.7085 2.22

128 singlet∆E (eV): 8.27Osc. strength : 4.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7135 81a -2.3138 3.48
67a -11.6807 81a -2.3138 6.78
68a -11.5739 82a -2.0295 3.54
69a -10.9406 83a -1.6754 1.46
70a -10.6984 84a -1.5922 21.88
71a -10.4871 83a -1.6754 1.6
76a -8.5881 89a 0.4708 3
76a -8.5881 91a 0.6470 1.12
77a -7.3166 97a 1.2046 1.19
77a -7.3166 98a 1.3646 1.31

129 singlet∆E (eV): 8.29Osc. strength : 5.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7135 81a -2.3138 3.06
67a -11.6807 81a -2.3138 3.99
67a -11.6807 82a -2.0295 1.53
67a -11.6807 84a -1.5922 1.57
68a -11.5739 82a -2.0295 1
70a -10.6984 84a -1.5922 17.23
75a -8.7283 87a 0.1082 1.35
75a -8.7283 91a 0.6470 1.55
75a -8.7283 92a 0.7192 1.21
76a -8.5881 88a 0.1617 2.05

130 singlet∆E (eV): 8.30Osc. strength : 7.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7135 81a -2.3138 7.82
67a -11.6807 81a -2.3138 6.99
67a -11.6807 82a -2.0295 3.38
67a -11.6807 84a -1.5922 1.98
70a -10.6984 84a -1.5922 4.45
71a -10.4871 84a -1.5922 1.75
75a -8.7283 91a 0.6470 1.27
75a -8.7283 92a 0.7192 1.4
76a -8.5881 89a 0.4708 10.56
76a -8.5881 90a 0.5958 7.85

131 singlet∆E (eV): 8.33Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7135 81a -2.3138 2.57
66a -11.7135 82a -2.0295 2.15
67a -11.6807 81a -2.3138 36.85
67a -11.6807 82a -2.0295 7.06
67a -11.6807 84a -1.5922 2.33
68a -11.5739 82a -2.0295 3.24
77a -7.3166 99a 1.4184 1.93
77a -7.3166 100a 1.5821 1.81
77a -7.3166 101a 1.6218 8.59
80a -7.0857 103a 1.7925 6.25

132 singlet∆E (eV): 8.34Osc. strength : 5.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7135 81a -2.3138 12.93
66a -11.7135 82a -2.0295 2.82
69a -10.9406 83a -1.6754 3.59
70a -10.6984 83a -1.6754 1.05
70a -10.6984 84a -1.5922 9.34
75a -8.7283 89a 0.4708 2.06
77a -7.3166 101a 1.6218 12.46
77a -7.3166 102a 1.7085 1.12
78a -7.1922 106a 2.0749 1.52
80a -7.0857 103a 1.7925 21.41

133 singlet∆E (eV): 8.35Osc. strength : 8.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7135 81a -2.3138 9.87
66a -11.7135 82a -2.0295 1.13
67a -11.6807 81a -2.3138 3.95
67a -11.6807 82a -2.0295 2.68
70a -10.6984 84a -1.5922 1.42
76a -8.5881 89a 0.4708 2.8
76a -8.5881 90a 0.5958 1.03
77a -7.3166 101a 1.6218 7.26
77a -7.3166 102a 1.7085 31.57
80a -7.0857 104a 1.9084 1.13

134 singlet∆E (eV): 8.37Osc. strength : 6.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7135 81a -2.3138 10.4
66a -11.7135 82a -2.0295 1.86
70a -10.6984 84a -1.5922 1.85
75a -8.7283 89a 0.4708 4.15
75a -8.7283 90a 0.5958 1.72
76a -8.5881 89a 0.4708 4.43
76a -8.5881 90a 0.5958 1.31
76a -8.5881 91a 0.6470 4.04
76a -8.5881 92a 0.7192 1.65
77a -7.3166 99a 1.4184 1.58

135 singlet∆E (eV): 8.38Osc. strength : 7.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7135 81a -2.3138 10.64
68a -11.5739 81a -2.3138 1.84
68a -11.5739 82a -2.0295 2.27
69a -10.9406 83a -1.6754 3.25
73a -9.3428 86a -0.1200 1.06
75a -8.7283 88a 0.1617 2.41
75a -8.7283 89a 0.4708 16.24
75a -8.7283 90a 0.5958 6
75a -8.7283 93a 0.7631 1.89
75a -8.7283 95a 0.8796 1.08

136 singlet∆E (eV): 8.40Osc. strength : 1.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.9406 83a -1.6754 10.52
75a -8.7283 87a 0.1082 1.07
75a -8.7283 88a 0.1617 1.6
75a -8.7283 89a 0.4708 1.48
76a -8.5881 89a 0.4708 7.18
76a -8.5881 90a 0.5958 1.87
76a -8.5881 91a 0.6470 1.59
77a -7.3166 99a 1.4184 1.09
77a -7.3166 102a 1.7085 9.39
77a -7.3166 104a 1.9084 1.34

137 singlet∆E (eV): 8.40Osc. strength : 5.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7135 81a -2.3138 3.23
68a -11.5739 82a -2.0295 1.77
69a -10.9406 83a -1.6754 55.04
69a -10.9406 84a -1.5922 3.66
70a -10.6984 84a -1.5922 6.62
71a -10.4871 83a -1.6754 2.32
72a -10.3424 84a -1.5922 1.31
75a -8.7283 89a 0.4708 1.68
77a -7.3166 102a 1.7085 1.72
80a -7.0857 105a 1.9473 4.18

138 singlet∆E (eV): 8.41Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.1922 101a 1.6218 1.62
78a -7.1922 103a 1.7925 1.65
78a -7.1922 104a 1.9084 2.9
78a -7.1922 105a 1.9473 1.77
79a -7.1760 99a 1.4184 1.17
79a -7.1760 101a 1.6218 3.38
79a -7.1760 102a 1.7085 11.56
79a -7.1760 103a 1.7925 33.03
79a -7.1760 104a 1.9084 14.36
79a -7.1760 105a 1.9473 5.93

139 singlet∆E (eV): 8.43Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -9.3184 86a -0.1200 1.66
76a -8.5881 90a 0.5958 1.06
77a -7.3166 98a 1.3646 2.12
77a -7.3166 101a 1.6218 2.32
77a -7.3166 102a 1.7085 1.42
77a -7.3166 105a 1.9473 1.78
77a -7.3166 106a 2.0749 7.98
77a -7.3166 107a 2.1195 1.92
77a -7.3166 108a 2.1863 1.41
77a -7.3166 110a 2.4241 1.22

140 singlet∆E (eV): 8.44Osc. strength : 2.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -9.3184 86a -0.1200 3.95
75a -8.7283 87a 0.1082 1.5
76a -8.5881 89a 0.4708 9.4
76a -8.5881 90a 0.5958 14.75
76a -8.5881 93a 0.7631 2.69
77a -7.3166 98a 1.3646 1.36
77a -7.3166 102a 1.7085 3.71
78a -7.1922 98a 1.3646 1.59
78a -7.1922 100a 1.5821 4.29
78a -7.1922 101a 1.6218 1.47

141 singlet∆E (eV): 8.44Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.3428 86a -0.1200 1.1
74a -9.3184 86a -0.1200 7.08
77a -7.3166 103a 1.7925 9.48
78a -7.1922 98a 1.3646 1.23
78a -7.1922 100a 1.5821 1.92
78a -7.1922 101a 1.6218 7.58
78a -7.1922 103a 1.7925 26.52
78a -7.1922 105a 1.9473 1.94
78a -7.1922 106a 2.0749 9.98
78a -7.1922 110a 2.4241 1.2

142 singlet∆E (eV): 8.45Osc. strength : 7.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.3428 86a -0.1200 2.15
74a -9.3184 86a -0.1200 10.47
75a -8.7283 87a 0.1082 1.35
76a -8.5881 89a 0.4708 6.65
76a -8.5881 90a 0.5958 8.58
76a -8.5881 93a 0.7631 1.78
77a -7.3166 102a 1.7085 11.19
77a -7.3166 103a 1.7925 8.08
78a -7.1922 98a 1.3646 1.12
78a -7.1922 100a 1.5821 1.45

143 singlet∆E (eV): 8.46Osc. strength : 2.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.5739 82a -2.0295 2.98
73a -9.3428 86a -0.1200 5.83
73a -9.3428 88a 0.1617 1.12
74a -9.3184 86a -0.1200 39.13
75a -8.7283 87a 0.1082 1.32
76a -8.5881 89a 0.4708 5.87
76a -8.5881 90a 0.5958 3.78
76a -8.5881 93a 0.7631 1.31
77a -7.3166 102a 1.7085 3.19
77a -7.3166 103a 1.7925 1.07

144 singlet∆E (eV): 8.47Osc. strength : 3.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.3428 86a -0.1200 5.55
74a -9.3184 86a -0.1200 19.85
78a -7.1922 103a 1.7925 5.17
78a -7.1922 104a 1.9084 2.25
78a -7.1922 106a 2.0749 3.7
79a -7.1760 100a 1.5821 2.44
79a -7.1760 101a 1.6218 6.06
79a -7.1760 103a 1.7925 7.46
79a -7.1760 104a 1.9084 17.97
79a -7.1760 105a 1.9473 2.35

145 singlet∆E (eV): 8.47Osc. strength : 6.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.5739 82a -2.0295 1.41
74a -9.3184 86a -0.1200 3.01
75a -8.7283 89a 0.4708 1.16
76a -8.5881 89a 0.4708 2.03
77a -7.3166 99a 1.4184 1.67
77a -7.3166 103a 1.7925 17.71
77a -7.3166 107a 2.1195 1.43
77a -7.3166 110a 2.4241 1.21
78a -7.1922 103a 1.7925 2.1
78a -7.1922 105a 1.9473 1.65

146 singlet∆E (eV): 8.48Osc. strength : 6.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.5739 82a -2.0295 1.34
73a -9.3428 86a -0.1200 62.74
73a -9.3428 87a 0.1082 1.24
74a -9.3184 86a -0.1200 2.24
77a -7.3166 103a 1.7925 1.39
78a -7.1922 104a 1.9084 1.28
79a -7.1760 101a 1.6218 2.51
79a -7.1760 103a 1.7925 4.55
79a -7.1760 104a 1.9084 6.74

147 singlet∆E (eV): 8.49Osc. strength : 2.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7135 82a -2.0295 1.01
67a -11.6807 82a -2.0295 2.42
68a -11.5739 82a -2.0295 15.36
69a -10.9406 84a -1.5922 16.23
70a -10.6984 84a -1.5922 1.29
73a -9.3428 86a -0.1200 4.08
74a -9.3184 86a -0.1200 1.35
77a -7.3166 100a 1.5821 1.14
77a -7.3166 103a 1.7925 6.89
77a -7.3166 104a 1.9084 1.91

148 singlet∆E (eV): 8.50Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7135 82a -2.0295 2.76
68a -11.5739 82a -2.0295 18.27
69a -10.9406 84a -1.5922 17.47
77a -7.3166 100a 1.5821 1.11
77a -7.3166 103a 1.7925 13.55
77a -7.3166 105a 1.9473 1.1
78a -7.1922 106a 2.0749 4.66
79a -7.1760 103a 1.7925 2.52
79a -7.1760 104a 1.9084 2.14
79a -7.1760 107a 2.1195 1.75

149 singlet∆E (eV): 8.51Osc. strength : 3.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.5739 82a -2.0295 2.52
73a -9.3428 86a -0.1200 2.64
75a -8.7283 89a 0.4708 1.17
77a -7.3166 103a 1.7925 8.44
77a -7.3166 106a 2.0749 2.71
78a -7.1922 102a 1.7085 1.18
78a -7.1922 107a 2.1195 2.02
79a -7.1760 101a 1.6218 1.12
79a -7.1760 102a 1.7085 2.68
79a -7.1760 103a 1.7925 2.83

150 singlet∆E (eV): 8.52Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -9.3184 87a 0.1082 1.11
75a -8.7283 89a 0.4708 7.99
75a -8.7283 90a 0.5958 6.78
75a -8.7283 93a 0.7631 3.84
75a -8.7283 94a 0.8250 1.74
76a -8.5881 90a 0.5958 7.41
76a -8.5881 93a 0.7631 4.32
76a -8.5881 94a 0.8250 2.12
76a -8.5881 95a 0.8796 1.99
77a -7.3166 103a 1.7925 1.07

151 singlet∆E (eV): 8.53Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.5739 82a -2.0295 1.78
69a -10.9406 83a -1.6754 2.44
69a -10.9406 84a -1.5922 10.61
76a -8.5881 90a 0.5958 3.59
76a -8.5881 93a 0.7631 1.51
77a -7.3166 104a 1.9084 7.86
78a -7.1922 104a 1.9084 13.86
78a -7.1922 106a 2.0749 1.79
79a -7.1760 102a 1.7085 2.3
79a -7.1760 104a 1.9084 18.75

152 singlet∆E (eV): 8.53Osc. strength : 2.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.5739 82a -2.0295 1.38
69a -10.9406 83a -1.6754 1.19
69a -10.9406 84a -1.5922 5.18
75a -8.7283 89a 0.4708 3.71
75a -8.7283 90a 0.5958 2.87
77a -7.3166 103a 1.7925 1.01
77a -7.3166 104a 1.9084 1.36
78a -7.1922 103a 1.7925 1.19
78a -7.1922 104a 1.9084 50.11
78a -7.1922 105a 1.9473 5.27

153 singlet∆E (eV): 8.54Osc. strength : 1.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7283 89a 0.4708 12.91
75a -8.7283 90a 0.5958 24.98
75a -8.7283 93a 0.7631 7.97
75a -8.7283 95a 0.8796 1.92
76a -8.5881 87a 0.1082 1.52
76a -8.5881 89a 0.4708 1.35
76a -8.5881 90a 0.5958 2.02
76a -8.5881 91a 0.6470 5.5
77a -7.3166 103a 1.7925 1.74
77a -7.3166 104a 1.9084 6.59

154 singlet∆E (eV): 8.55Osc. strength : 8.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7135 82a -2.0295 3.28
68a -11.5739 82a -2.0295 16.1
69a -10.9406 83a -1.6754 4.55
69a -10.9406 84a -1.5922 28.35
73a -9.3428 86a -0.1200 2.41
74a -9.3184 86a -0.1200 1.09
74a -9.3184 87a 0.1082 1.99
77a -7.3166 101a 1.6218 1.03
77a -7.3166 104a 1.9084 6.12
79a -7.1760 104a 1.9084 2.08

155 singlet∆E (eV): 8.58Osc. strength : 8.22E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7283 88a 0.1617 1.23
75a -8.7283 89a 0.4708 15.63
75a -8.7283 92a 0.7192 1.68
75a -8.7283 95a 0.8796 3.16
76a -8.5881 90a 0.5958 2.88
76a -8.5881 91a 0.6470 45.52
76a -8.5881 92a 0.7192 2.18
76a -8.5881 93a 0.7631 3.84
77a -7.3166 104a 1.9084 11.51
77a -7.3166 106a 2.0749 2.01

156 singlet∆E (eV): 8.58Osc. strength : 8.61E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7283 90a 0.5958 8.74
75a -8.7283 92a 0.7192 2.16
75a -8.7283 93a 0.7631 7.76
75a -8.7283 94a 0.8250 3.2
76a -8.5881 90a 0.5958 5.48
76a -8.5881 91a 0.6470 9.57
76a -8.5881 92a 0.7192 1.49
76a -8.5881 93a 0.7631 24.7
76a -8.5881 94a 0.8250 5.33
76a -8.5881 95a 0.8796 1.26

157 singlet∆E (eV): 8.59Osc. strength : 4.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.9406 84a -1.5922 1.18
73a -9.3428 87a 0.1082 2.78
74a -9.3184 87a 0.1082 2.99
74a -9.3184 88a 0.1617 1.48
75a -8.7283 89a 0.4708 8.07
75a -8.7283 90a 0.5958 13.76
75a -8.7283 92a 0.7192 2.69
75a -8.7283 93a 0.7631 1.6
75a -8.7283 94a 0.8250 2.19
76a -8.5881 87a 0.1082 1.01

158 singlet∆E (eV): 8.61Osc. strength : 3.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7283 90a 0.5958 2.42
75a -8.7283 92a 0.7192 7.98
75a -8.7283 93a 0.7631 1.09
75a -8.7283 95a 0.8796 2.76
76a -8.5881 90a 0.5958 3.05
76a -8.5881 91a 0.6470 1.6
76a -8.5881 93a 0.7631 2.79
76a -8.5881 94a 0.8250 17.14
76a -8.5881 95a 0.8796 1.49
77a -7.3166 101a 1.6218 1.04

159 singlet∆E (eV): 8.62Osc. strength : 3.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7283 89a 0.4708 3.25
75a -8.7283 91a 0.6470 3.78
75a -8.7283 92a 0.7192 1.01
75a -8.7283 94a 0.8250 2.84
76a -8.5881 91a 0.6470 2.94
76a -8.5881 92a 0.7192 10.2
76a -8.5881 94a 0.8250 9.26
76a -8.5881 95a 0.8796 6.31
77a -7.3166 100a 1.5821 1.28
77a -7.3166 102a 1.7085 4.01

160 singlet∆E (eV): 8.62Osc. strength : 9.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7135 82a -2.0295 1.16
66a -11.7135 83a -1.6754 3.33
68a -11.5739 83a -1.6754 1.5
73a -9.3428 87a 0.1082 5.64
73a -9.3428 88a 0.1617 1.94
74a -9.3184 87a 0.1082 24.26
74a -9.3184 88a 0.1617 4.36
75a -8.7283 90a 0.5958 3.93
75a -8.7283 91a 0.6470 3.68
75a -8.7283 94a 0.8250 2.46

161 singlet∆E (eV): 8.64Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.3428 87a 0.1082 1.19
74a -9.3184 88a 0.1617 1.19
75a -8.7283 92a 0.7192 1.67
76a -8.5881 92a 0.7192 7.42
76a -8.5881 93a 0.7631 1.6
76a -8.5881 94a 0.8250 9.09
77a -7.3166 105a 1.9473 6.19
77a -7.3166 106a 2.0749 1.93
78a -7.1922 102a 1.7085 1.64
78a -7.1922 104a 1.9084 1.16

162 singlet∆E (eV): 8.64Osc. strength : 1.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.3428 87a 0.1082 1.9
74a -9.3184 87a 0.1082 11.66
75a -8.7283 91a 0.6470 2.62
75a -8.7283 95a 0.8796 1.73
76a -8.5881 92a 0.7192 4.09
76a -8.5881 93a 0.7631 2.26
76a -8.5881 94a 0.8250 5.78
77a -7.3166 105a 1.9473 11.71
77a -7.3166 106a 2.0749 1.31
78a -7.1922 102a 1.7085 1.38

163 singlet∆E (eV): 8.65Osc. strength : 3.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.3428 85a -0.4394 1.03
74a -9.3184 87a 0.1082 14.58
75a -8.7283 91a 0.6470 23.86
76a -8.5881 92a 0.7192 2.69
76a -8.5881 95a 0.8796 3.47
77a -7.3166 105a 1.9473 3.5
77a -7.3166 107a 2.1195 1.26
78a -7.1922 105a 1.9473 6.03
78a -7.1922 109a 2.3168 1.1
79a -7.1760 104a 1.9084 1.01

164 singlet∆E (eV): 8.66Osc. strength : 4.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7283 91a 0.6470 8.8
75a -8.7283 92a 0.7192 1.44
76a -8.5881 94a 0.8250 2.15
76a -8.5881 95a 0.8796 7.82
77a -7.3166 105a 1.9473 19.3
78a -7.1922 106a 2.0749 2.59
78a -7.1922 107a 2.1195 1.25
79a -7.1760 100a 1.5821 2.16
79a -7.1760 103a 1.7925 1.53
79a -7.1760 105a 1.9473 7.01

165 singlet∆E (eV): 8.66Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7135 82a -2.0295 4.08
66a -11.7135 83a -1.6754 7.35
66a -11.7135 84a -1.5922 2.02
68a -11.5739 83a -1.6754 2.78
73a -9.3428 87a 0.1082 3.69
73a -9.3428 88a 0.1617 1.96
75a -8.7283 91a 0.6470 2.08
76a -8.5881 95a 0.8796 1.36
78a -7.1922 101a 1.6218 1.86
78a -7.1922 102a 1.7085 2.92

166 singlet∆E (eV): 8.67Osc. strength : 6.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7135 82a -2.0295 3.01
66a -11.7135 83a -1.6754 5.82
66a -11.7135 84a -1.5922 1.78
68a -11.5739 83a -1.6754 1.68
73a -9.3428 87a 0.1082 15.14
73a -9.3428 88a 0.1617 5.45
74a -9.3184 88a 0.1617 7.91
75a -8.7283 91a 0.6470 7.56
77a -7.3166 102a 1.7085 1.35
77a -7.3166 104a 1.9084 1.05

167 singlet∆E (eV): 8.68Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7135 83a -1.6754 3.7
67a -11.6807 82a -2.0295 4.78
67a -11.6807 83a -1.6754 2.04
67a -11.6807 84a -1.5922 8.38
68a -11.5739 83a -1.6754 3.28
73a -9.3428 85a -0.4394 1.23
73a -9.3428 87a 0.1082 6.83
73a -9.3428 88a 0.1617 5.27
74a -9.3184 87a 0.1082 5
74a -9.3184 88a 0.1617 12

168 singlet∆E (eV): 8.69Osc. strength : 8.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7135 82a -2.0295 2.01
66a -11.7135 84a -1.5922 1.53
67a -11.6807 82a -2.0295 10.85
67a -11.6807 83a -1.6754 13.91
67a -11.6807 84a -1.5922 19.9
68a -11.5739 84a -1.5922 2.53
69a -10.9406 84a -1.5922 2.42
73a -9.3428 87a 0.1082 7.63
74a -9.3184 87a 0.1082 3.42
74a -9.3184 88a 0.1617 1.51

169 singlet∆E (eV): 8.69Osc. strength : 3.75E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7135 82a -2.0295 1.5
66a -11.7135 83a -1.6754 2.33
73a -9.3428 87a 0.1082 1.81
74a -9.3184 87a 0.1082 1.16
75a -8.7283 91a 0.6470 7.86
75a -8.7283 92a 0.7192 2.81
75a -8.7283 95a 0.8796 7.15
76a -8.5881 92a 0.7192 7.36
76a -8.5881 93a 0.7631 2.76
76a -8.5881 95a 0.8796 26.39

170 singlet∆E (eV): 8.71Osc. strength : 2.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7135 83a -1.6754 3.01
68a -11.5739 83a -1.6754 2.1
73a -9.3428 87a 0.1082 4.34
73a -9.3428 88a 0.1617 1.03
74a -9.3184 87a 0.1082 2.15
74a -9.3184 88a 0.1617 1.29
75a -8.7283 91a 0.6470 6.57
76a -8.5881 92a 0.7192 1.22
76a -8.5881 95a 0.8796 1.26
77a -7.3166 106a 2.0749 2.77

171 singlet∆E (eV): 8.72Osc. strength : 3.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7135 83a -1.6754 1.07
74a -9.3184 88a 0.1617 3.31
75a -8.7283 91a 0.6470 1.09
75a -8.7283 95a 0.8796 1.19
76a -8.5881 93a 0.7631 1.43
76a -8.5881 95a 0.8796 3.92
77a -7.3166 102a 1.7085 1.89
77a -7.3166 105a 1.9473 5.24
77a -7.3166 106a 2.0749 11.69
77a -7.3166 107a 2.1195 1.92

172 singlet∆E (eV): 8.73Osc. strength : 1.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7135 83a -1.6754 1.04
67a -11.6807 84a -1.5922 1.26
68a -11.5739 83a -1.6754 1.07
73a -9.3428 86a -0.1200 1.82
73a -9.3428 87a 0.1082 24.21
73a -9.3428 88a 0.1617 4.67
73a -9.3428 92a 0.7192 1.65
73a -9.3428 95a 0.8796 1.04
74a -9.3184 85a -0.4394 2.05
74a -9.3184 87a 0.1082 2.11

173 singlet∆E (eV): 8.74Osc. strength : 7.80E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7135 82a -2.0295 1.1
66a -11.7135 83a -1.6754 1.4
67a -11.6807 83a -1.6754 1.05
73a -9.3428 88a 0.1617 39.54
74a -9.3184 86a -0.1200 1.48
74a -9.3184 87a 0.1082 4.88
74a -9.3184 88a 0.1617 7.45
74a -9.3184 92a 0.7192 1.08
74a -9.3184 94a 0.8250 1.42
75a -8.7283 91a 0.6470 2.26

174 singlet∆E (eV): 8.75Osc. strength : 9.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.3428 88a 0.1617 12.88
75a -8.7283 91a 0.6470 2.9
77a -7.3166 102a 1.7085 1.73
77a -7.3166 104a 1.9084 1.46
77a -7.3166 105a 1.9473 5.15
77a -7.3166 106a 2.0749 7.4
77a -7.3166 107a 2.1195 4.01
77a -7.3166 108a 2.1863 5.51
80a -7.0857 105a 1.9473 1.37
80a -7.0857 106a 2.0749 3.66

175 singlet∆E (eV): 8.76Osc. strength : 2.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.3428 88a 0.1617 4.85
74a -9.3184 88a 0.1617 2.5
75a -8.7283 92a 0.7192 1.65
75a -8.7283 94a 0.8250 1.3
77a -7.3166 107a 2.1195 4.6
78a -7.1922 102a 1.7085 1.14
78a -7.1922 104a 1.9084 1.43
78a -7.1922 105a 1.9473 2.68
78a -7.1922 107a 2.1195 7.85
78a -7.1922 108a 2.1863 19.49

176 singlet∆E (eV): 8.78Osc. strength : 3.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -11.6807 83a -1.6754 1.27
73a -9.3428 88a 0.1617 4.96
75a -8.7283 94a 0.8250 1.19
77a -7.3166 108a 2.1863 1.83
78a -7.1922 105a 1.9473 1.33
78a -7.1922 106a 2.0749 2.86
78a -7.1922 107a 2.1195 1.54
78a -7.1922 109a 2.3168 2.13
79a -7.1760 103a 1.7925 1.46
79a -7.1760 105a 1.9473 1.43

177 singlet∆E (eV): 8.80Osc. strength : 2.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -11.6807 84a -1.5922 1.31
75a -8.7283 95a 0.8796 5.19
76a -8.5881 92a 0.7192 1.25
76a -8.5881 94a 0.8250 1.3
76a -8.5881 95a 0.8796 1.21
77a -7.3166 106a 2.0749 1.34
77a -7.3166 107a 2.1195 3.07
77a -7.3166 108a 2.1863 6.85
77a -7.3166 109a 2.3168 1.3
77a -7.3166 110a 2.4241 2.69

178 singlet∆E (eV): 8.80Osc. strength : 6.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7283 92a 0.7192 15.12
75a -8.7283 94a 0.8250 24.41
76a -8.5881 92a 0.7192 1.17
76a -8.5881 94a 0.8250 8.15
76a -8.5881 96a 1.1870 1.39
76a -8.5881 98a 1.3646 2.18
77a -7.3166 106a 2.0749 1.74
77a -7.3166 109a 2.3168 1.7
77a -7.3166 110a 2.4241 1.46
78a -7.1922 110a 2.4241 1.37

179 singlet∆E (eV): 8.82Osc. strength : 6.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.3428 88a 0.1617 1.31
75a -8.7283 91a 0.6470 1.07
75a -8.7283 92a 0.7192 8.4
75a -8.7283 94a 0.8250 8.79
76a -8.5881 94a 0.8250 1.83
76a -8.5881 95a 0.8796 1.03
77a -7.3166 106a 2.0749 2.04
77a -7.3166 108a 2.1863 7.13
77a -7.3166 110a 2.4241 1.39
78a -7.1922 107a 2.1195 1.74

180 singlet∆E (eV): 8.83Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7283 94a 0.8250 1.2
75a -8.7283 95a 0.8796 1.34
78a -7.1922 106a 2.0749 1.03
78a -7.1922 108a 2.1863 20.93
78a -7.1922 109a 2.3168 15.93
78a -7.1922 110a 2.4241 2.25
78a -7.1922 112a 2.5347 6.17
78a -7.1922 113a 2.5783 15.55
78a -7.1922 114a 2.6575 2.41
78a -7.1922 117a 2.8396 1.23

181 singlet∆E (eV): 8.83Osc. strength : 1.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7283 90a 0.5958 1.95
75a -8.7283 92a 0.7192 1.15
75a -8.7283 94a 0.8250 2.03
75a -8.7283 95a 0.8796 34.57
76a -8.5881 93a 0.7631 1.53
76a -8.5881 95a 0.8796 8.03
76a -8.5881 99a 1.4184 1.38
77a -7.3166 107a 2.1195 3.26
77a -7.3166 108a 2.1863 2.26
77a -7.3166 113a 2.5783 1.78

182 singlet∆E (eV): 8.86Osc. strength : 3.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7283 92a 0.7192 2.1
75a -8.7283 95a 0.8796 2.3
76a -8.5881 95a 0.8796 1.21
77a -7.3166 107a 2.1195 6.03
77a -7.3166 108a 2.1863 6.95
77a -7.3166 109a 2.3168 1.37
77a -7.3166 113a 2.5783 1.17
78a -7.1922 108a 2.1863 1.74
78a -7.1922 109a 2.3168 1.05
78a -7.1922 110a 2.4241 1.73

183 singlet∆E (eV): 8.86Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7283 92a 0.7192 2.69
75a -8.7283 95a 0.8796 4.77
76a -8.5881 95a 0.8796 1.76
77a -7.3166 107a 2.1195 1.58
77a -7.3166 108a 2.1863 14.32
77a -7.3166 109a 2.3168 1.1
77a -7.3166 114a 2.6575 1.33
78a -7.1922 108a 2.1863 1
78a -7.1922 110a 2.4241 1.54
78a -7.1922 111a 2.4911 1.09

184 singlet∆E (eV): 8.88Osc. strength : 9.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7283 90a 0.5958 1.27
75a -8.7283 94a 0.8250 2.09
75a -8.7283 95a 0.8796 2.28
77a -7.3166 105a 1.9473 1.96
77a -7.3166 107a 2.1195 2.1
77a -7.3166 108a 2.1863 2.84
77a -7.3166 109a 2.3168 21.56
77a -7.3166 111a 2.4911 1.66
77a -7.3166 112a 2.5347 1.81
77a -7.3166 115a 2.7568 1.01

185 singlet∆E (eV): 8.90Osc. strength : 6.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7283 90a 0.5958 1.38
75a -8.7283 95a 0.8796 1.42
77a -7.3166 102a 1.7085 1.11
77a -7.3166 106a 2.0749 2.31
77a -7.3166 107a 2.1195 5.51
77a -7.3166 108a 2.1863 1.89
77a -7.3166 110a 2.4241 2.26
77a -7.3166 113a 2.5783 3.01
80a -7.0857 109a 2.3168 5.35
80a -7.0857 111a 2.4911 33.41

186 singlet∆E (eV): 8.94Osc. strength : 9.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7283 90a 0.5958 1.29
75a -8.7283 92a 0.7192 1.61
75a -8.7283 93a 0.7631 3.66
76a -8.5881 92a 0.7192 2.33
76a -8.5881 94a 0.8250 3.45
77a -7.3166 105a 1.9473 2.34
77a -7.3166 106a 2.0749 2.87
77a -7.3166 108a 2.1863 6.99
77a -7.3166 110a 2.4241 1.83
77a -7.3166 111a 2.4911 9.92

187 singlet∆E (eV): 8.95Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
64a -12.4810 81a -2.3138 2.41
65a -12.3111 81a -2.3138 3.6
66a -11.7135 82a -2.0295 2.41
66a -11.7135 83a -1.6754 5.09
68a -11.5739 83a -1.6754 16.05
68a -11.5739 84a -1.5922 1.76
75a -8.7283 92a 0.7192 5.42
75a -8.7283 94a 0.8250 11.26
75a -8.7283 95a 0.8796 2.65
76a -8.5881 92a 0.7192 3.55

188 singlet∆E (eV): 8.95Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.7283 92a 0.7192 1.23
75a -8.7283 93a 0.7631 1.67
75a -8.7283 94a 0.8250 4.87
76a -8.5881 92a 0.7192 1.31
76a -8.5881 96a 1.1870 1.44
77a -7.3166 108a 2.1863 2.13
78a -7.1922 105a 1.9473 1.52
78a -7.1922 107a 2.1195 6.13
78a -7.1922 109a 2.3168 2.72
78a -7.1922 110a 2.4241 3.79

189 singlet∆E (eV): 8.96Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
64a -12.4810 81a -2.3138 3.85
65a -12.3111 81a -2.3138 1.45
66a -11.7135 82a -2.0295 1.63
66a -11.7135 83a -1.6754 7.18
67a -11.6807 83a -1.6754 1.02
68a -11.5739 82a -2.0295 1.3
68a -11.5739 83a -1.6754 23.96
75a -8.7283 92a 0.7192 6.02
75a -8.7283 93a 0.7631 9.5
75a -8.7283 94a 0.8250 6.77

190 singlet∆E (eV): 8.97Osc. strength : 7.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7135 83a -1.6754 1.28
68a -11.5739 83a -1.6754 4.68
75a -8.7283 90a 0.5958 1.89
75a -8.7283 91a 0.6470 1.68
75a -8.7283 92a 0.7192 5.37
75a -8.7283 93a 0.7631 42.1
75a -8.7283 94a 0.8250 2.17
75a -8.7283 95a 0.8796 4.21
76a -8.5881 92a 0.7192 2.42
76a -8.5881 93a 0.7631 13.44

191 singlet∆E (eV): 8.99Osc. strength : 6.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7135 81a -2.3138 1.17
67a -11.6807 81a -2.3138 11.07
67a -11.6807 82a -2.0295 23.52
67a -11.6807 83a -1.6754 1.16
67a -11.6807 84a -1.5922 2.99
68a -11.5739 83a -1.6754 2.97
77a -7.3166 108a 2.1863 3.15
77a -7.3166 109a 2.3168 1.87
77a -7.3166 114a 2.6575 1.31
78a -7.1922 113a 2.5783 1.03

192 singlet∆E (eV): 8.99Osc. strength : 9.32E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -11.6807 81a -2.3138 9.54
67a -11.6807 82a -2.0295 19.26
67a -11.6807 83a -1.6754 1.14
67a -11.6807 84a -1.5922 3.07
68a -11.5739 83a -1.6754 1.23
76a -8.5881 92a 0.7192 1.04
77a -7.3166 108a 2.1863 6.82
77a -7.3166 109a 2.3168 7.04
77a -7.3166 114a 2.6575 4.02
79a -7.1760 111a 2.4911 1.08

193 singlet∆E (eV): 8.99Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7135 81a -2.3138 1.17
67a -11.6807 81a -2.3138 1.99
67a -11.6807 82a -2.0295 5.69
67a -11.6807 84a -1.5922 1.27
75a -8.7283 92a 0.7192 1.17
75a -8.7283 94a 0.8250 1.46
77a -7.3166 106a 2.0749 3.14
77a -7.3166 108a 2.1863 3.88
77a -7.3166 109a 2.3168 4.19
77a -7.3166 113a 2.5783 2.7

194 singlet∆E (eV): 8.99Osc. strength : 2.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -12.3111 81a -2.3138 1.57
66a -11.7135 82a -2.0295 1.31
68a -11.5739 83a -1.6754 1.53
75a -8.7283 92a 0.7192 5.34
75a -8.7283 94a 0.8250 1.56
76a -8.5881 96a 1.1870 2.35
77a -7.3166 106a 2.0749 1.55
77a -7.3166 108a 2.1863 1.19
77a -7.3166 113a 2.5783 4.49
77a -7.3166 114a 2.6575 1.21

195 singlet∆E (eV): 9.01Osc. strength : 9.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -12.3111 81a -2.3138 1.06
66a -11.7135 81a -2.3138 4.08
66a -11.7135 82a -2.0295 11.16
66a -11.7135 83a -1.6754 1.53
68a -11.5739 82a -2.0295 1.56
72a -10.3424 85a -0.4394 4.32
78a -7.1922 106a 2.0749 5.32
78a -7.1922 108a 2.1863 8.62
78a -7.1922 109a 2.3168 6.01
78a -7.1922 110a 2.4241 5.37

196 singlet∆E (eV): 9.02Osc. strength : 8.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -12.3111 81a -2.3138 2.73
66a -11.7135 81a -2.3138 1.28
66a -11.7135 82a -2.0295 4.71
66a -11.7135 83a -1.6754 3.04
68a -11.5739 83a -1.6754 3.4
68a -11.5739 84a -1.5922 1.28
71a -10.4871 86a -0.1200 1.08
72a -10.3424 85a -0.4394 46.39
76a -8.5881 96a 1.1870 1.93
77a -7.3166 106a 2.0749 1.2

197 singlet∆E (eV): 9.02Osc. strength : 5.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -12.3111 81a -2.3138 2.71
66a -11.7135 81a -2.3138 3.63
66a -11.7135 82a -2.0295 9.14
66a -11.7135 83a -1.6754 3.06
68a -11.5739 84a -1.5922 1.28
72a -10.3424 85a -0.4394 24.25
76a -8.5881 96a 1.1870 3.12
76a -8.5881 97a 1.2046 1.5
77a -7.3166 109a 2.3168 1.42
78a -7.1922 106a 2.0749 2.17

198 singlet∆E (eV): 9.03Osc. strength : 4.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7135 81a -2.3138 3.19
66a -11.7135 82a -2.0295 9.8
66a -11.7135 83a -1.6754 1.92
68a -11.5739 82a -2.0295 1.18
72a -10.3424 85a -0.4394 3.1
75a -8.7283 92a 0.7192 2.07
76a -8.5881 96a 1.1870 5.24
77a -7.3166 106a 2.0749 3.16
77a -7.3166 107a 2.1195 1.94
77a -7.3166 109a 2.3168 1.51

199 singlet∆E (eV): 9.05Osc. strength : 5.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.7135 81a -2.3138 2.11
66a -11.7135 82a -2.0295 7.02
66a -11.7135 83a -1.6754 2.18
75a -8.7283 92a 0.7192 1.45
76a -8.5881 96a 1.1870 27.83
76a -8.5881 97a 1.2046 2.14
77a -7.3166 107a 2.1195 1.14
77a -7.3166 109a 2.3168 1.9
77a -7.3166 110a 2.4241 9.57
77a -7.3166 111a 2.4911 1.53

200 singlet∆E (eV): 9.06Osc. strength : 6.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -12.3111 81a -2.3138 15.58
66a -11.7135 81a -2.3138 1.24
66a -11.7135 82a -2.0295 4.05
66a -11.7135 84a -1.5922 1.47
68a -11.5739 83a -1.6754 2.22
68a -11.5739 84a -1.5922 6.88
72a -10.3424 85a -0.4394 1.07
73a -9.3428 90a 0.5958 1.85
75a -8.7283 96a 1.1870 1.97
75a -8.7283 97a 1.2046 2.16

Final results

Total Energy -1663.53493175 Eh
Final Single Point Energy -1663.44081949
CPCM Dielectric -0.37643649 Eh
Nuclear Repulsion 1908.28437281 Eh

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