GENERAL INFO

Title: /Principal_dataset/3j 3j-f-cation_water__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328688
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C13H14N6O2S3
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 C20 1.647472
S2 C18 1.648095
N3 H25 1.023995
N3 C21 1.440431
N3 H37 1.028002
N3 H26 1.064515
N4 H27 1.070396
N4 H36 1.028063
N4 H28 1.025226
N4 C15 1.436754
O5 C24 1.232254
O6 C14 1.232143
C7 H29 1.092865
C7 C13 1.507294
C7 C11 1.510773
C7 C23 1.505010
C8 C9 1.362179
C8 H30 1.080485
C8 S10 1.702948
C9 C11 1.420103
C9 H31 1.082335
S10 C12 1.703123
C11 C12 1.368485
C12 H38 1.081891
C13 C14 1.446358
C13 C15 1.348250
C14 N16 1.369898
C15 N17 1.353176
N16 H35 1.014515
N16 C18 1.358587
N17 H34 1.015325
N17 C18 1.360534
N19 C20 1.362152
N19 H33 1.015231
N19 C21 1.350923
C20 N22 1.359250
C21 C23 1.348614
N22 H32 1.014800
N22 C24 1.370944
C23 C24 1.442092

Solvation input

CPCM Dielectric -0.38671373Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2175.77563239 Eh
Nuclear Repulsion 2600.03077999 Eh
Electronic Energy -4775.80641238 Eh
One Electron Energy -8104.07207548 Eh
Two Electron Energy 3328.26566310 Eh
Potential Energy -4344.16588493 Eh
Kinetic Energy 2168.39025255 Eh
Virial Ratio 2.00340593

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 2.78278 -2.43462 0.34816
y -2.70865 0.77575 -1.93290
z 4.53783 -3.45864 1.07920
μ [Debye] 5.69611

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root Spin Total energy (au) ∆E (eV) ∆E (cm-1) nm osc. strength Transition dipole moment
x y z Total
GS Singlet -79.959415 0.00 0 0.0000
1 singlet -79.822307 3.73 30091 332.323 1.55E-04 -2.72E-02 5.68E-03 3.05E-02 4.12E-02
2 singlet -79.821833 3.74 30196 331.178 7.93E-05 -2.77E-02 2.96E-03 -9.15E-03 2.94E-02
3 singlet -79.811768 4.02 32405 308.601 1.27E-01 -9.86E-01 5.67E-01 3.42E-02 1.13
4 singlet -79.809679 4.07 32863 304.297 1.78E-01 9.56E-01 -6.34E-01 -6.84E-01 1.33
5 singlet -79.806171 4.17 33633 297.329 6.48E-03 9.87E-02 -1.09E-01 2.04E-01 2.52E-01
6 singlet -79.804874 4.21 33918 294.835 4.99E-04 -4.55E-02 3.21E-03 -5.26E-02 6.96E-02
7 singlet -79.804062 4.23 34096 293.295 1.03E-03 5.44E-02 4.74E-03 8.38E-02 1.00E-01
8 singlet -79.803352 4.25 34252 291.960 7.30E-03 -2.56E-01 -4.61E-02 -4.50E-02 2.64E-01
9 singlet -79.798647 4.37 35284 283.415 6.07E-03 1.30E-01 -4.74E-03 1.99E-01 2.38E-01
10 singlet -79.794415 4.49 36213 276.146 4.26E-02 -5.46E-01 2.42E-02 2.96E-01 6.22E-01
11 singlet -79.793267 4.52 36465 274.237 5.06E-02 -6.53E-01 8.81E-02 1.51E-01 6.76E-01
12 singlet -79.792716 4.54 36586 273.331 8.08E-04 -6.71E-02 2.27E-02 4.74E-02 8.52E-02
13 singlet -79.791373 4.57 36881 271.147 6.16E-03 2.29E-01 -4.68E-02 -1.46E-02 2.34E-01
14 singlet -79.787367 4.68 37760 264.833 9.17E-02 8.81E-01 -9.62E-02 -1.14E-01 8.94E-01
15 singlet -79.784189 4.77 38457 260.030 8.00E-02 -8.18E-01 9.58E-02 -7.25E-02 8.27E-01
16 singlet -79.781925 4.83 38954 256.714 4.56E-01 -1.80 3.47E-01 6.81E-01 1.96
17 singlet -79.780055 4.88 39365 254.038 5.72E-02 3.62E-01 -1.23E-01 5.76E-01 6.91E-01
18 singlet -79.775630 5.00 40336 247.921 1.00E-01 -4.00E-01 1.30E-01 -8.02E-01 9.06E-01
19 singlet -79.773299 5.06 40847 244.816 3.34E-04 -4.62E-02 -2.16E-02 9.02E-03 5.18E-02
20 singlet -79.772261 5.09 41075 243.458 2.83E-01 2.62E-01 -5.67E-02 -1.48 1.50
21 singlet -79.771141 5.12 41321 242.010 1.29E-02 1.18E-01 -7.57E-03 2.98E-01 3.21E-01
22 singlet -79.769033 5.18 41784 239.329 1.85E-01 1.10 -3.94E-01 2.81E-01 1.20
23 singlet -79.767094 5.23 42209 236.917 9.87E-02 -3.09E-01 7.71E-02 8.17E-01 8.77E-01
24 singlet -79.762818 5.35 43148 231.764 6.90E-02 6.45E-01 -3.23E-01 6.60E-02 7.25E-01
25 singlet -79.756730 5.52 44484 224.802 1.22E-02 2.36E-01 1.84E-01 -3.50E-02 3.01E-01
26 singlet -79.754265 5.58 45025 222.101 9.67E-04 -7.78E-02 -3.13E-02 -5.38E-03 8.40E-02
27 singlet -79.753331 5.61 45230 221.094 1.34E-02 1.41E-01 -1.24E-01 -2.49E-01 3.12E-01
28 singlet -79.752998 5.62 45303 220.738 2.70E-03 3.80E-04 -5.06E-02 -1.30E-01 1.40E-01
29 singlet -79.751948 5.65 45533 219.621 8.37E-03 5.10E-02 8.05E-02 2.26E-01 2.46E-01
30 singlet -79.748120 5.75 46374 215.642 4.52E-02 -3.08E-01 1.09E-01 4.62E-01 5.66E-01
31 singlet -79.746255 5.80 46783 213.755 2.03E-02 3.43E-01 -1.11E-01 1.11E-01 3.78E-01
32 singlet -79.744942 5.84 47071 212.447 1.13E-01 -4.32E-01 -3.26E-01 -7.05E-01 8.89E-01
33 singlet -79.744127 5.86 47250 211.642 4.56E-03 4.57E-02 -1.13E-01 -1.30E-01 1.78E-01
34 singlet -79.743862 5.87 47308 211.382 2.60E-02 4.23E-01 8.16E-03 -3.66E-02 4.25E-01
35 singlet -79.742805 5.89 47540 210.351 7.21E-03 -2.04E-01 -2.01E-02 -8.71E-02 2.23E-01
36 singlet -79.742157 5.91 47682 209.724 1.52E-02 1.63E-01 -2.74E-01 -6.10E-02 3.24E-01
37 singlet -79.741732 5.92 47776 209.314 1.76E-02 -1.13E-01 -3.18E-01 -8.40E-02 3.48E-01
38 singlet -79.741408 5.93 47847 209.003 6.38E-02 -4.08E-01 -4.48E-01 -2.66E-01 6.62E-01
39 singlet -79.741323 5.93 47865 208.921 5.42E-02 -1.14E-01 -5.36E-01 2.68E-01 6.10E-01
40 singlet -79.737993 6.03 48596 205.779 4.30E-02 -3.66E-01 -1.48E-02 3.96E-01 5.40E-01
41 singlet -79.736759 6.06 48867 204.639 1.57E-02 3.09E-01 -9.92E-02 2.62E-02 3.25E-01
42 singlet -79.733762 6.14 49525 201.921 4.63E-02 4.41E-01 -3.26E-01 -8.03E-02 5.54E-01
43 singlet -79.732098 6.19 49890 200.443 5.76E-02 -3.37E-01 4.00E-01 3.25E-01 6.16E-01
44 singlet -79.728984 6.27 50573 197.734 1.69E-02 -3.16E-02 2.40E-01 2.27E-01 3.32E-01
45 singlet -79.728918 6.27 50588 197.677 1.07E-02 -1.34E-01 -1.78E-01 -1.42E-01 2.64E-01
46 singlet -79.727970 6.30 50796 196.868 8.28E-02 -3.19E-01 6.37E-01 1.68E-01 7.32E-01
47 singlet -79.727390 6.31 50923 196.376 1.51E-01 2.76E-01 -9.48E-01 -7.07E-02 9.90E-01
48 singlet -79.725695 6.36 51295 194.952 7.87E-03 6.85E-02 -5.97E-02 2.05E-01 2.24E-01
49 singlet -79.723857 6.41 51699 193.431 6.38E-02 1.71E-01 -4.88E-01 -3.71E-01 6.37E-01
50 singlet -79.723120 6.43 51861 192.827 5.14E-04 2.72E-03 -3.91E-02 -4.15E-02 5.70E-02
51 singlet -79.722912 6.44 51906 192.657 1.60E-02 3.16E-01 6.77E-03 -3.82E-02 3.19E-01
52 singlet -79.722145 6.46 52074 192.035 1.00E-03 7.26E-02 1.54E-02 2.86E-02 7.96E-02
53 singlet -79.721552 6.47 52205 191.556 3.81E-02 1.33E-01 -4.32E-01 -1.88E-01 4.90E-01
54 singlet -79.720895 6.49 52349 191.028 8.53E-02 -4.89E-02 7.13E-01 1.56E-01 7.32E-01
55 singlet -79.720523 6.50 52431 190.730 2.37E-02 -4.54E-02 3.04E-01 2.33E-01 3.86E-01
56 singlet -79.720196 6.51 52502 190.470 1.86E-01 -2.38E-01 1.03 1.83E-01 1.08
57 singlet -79.719486 6.53 52658 189.906 4.43E-03 1.29E-01 1.02E-01 2.06E-02 1.66E-01
58 singlet -79.719236 6.54 52713 189.709 9.78E-03 1.15E-01 -9.17E-02 1.98E-01 2.47E-01
59 singlet -79.718017 6.57 52981 188.750 1.19E-03 -5.11E-02 6.11E-02 3.28E-02 8.61E-02
60 singlet -79.717191 6.59 53162 188.107 7.53E-02 -2.18E-01 5.59E-01 3.24E-01 6.83E-01
61 singlet -79.716119 6.62 53397 187.278 9.71E-03 1.28E-01 -2.05E-01 3.27E-02 2.44E-01
62 singlet -79.715949 6.62 53434 187.148 3.29E-02 -7.55E-02 4.42E-01 3.03E-02 4.50E-01
63 singlet -79.714893 6.65 53666 186.339 1.25E-02 -1.95E-01 1.96E-01 1.61E-02 2.77E-01
64 singlet -79.713363 6.70 54002 185.181 4.56E-03 -1.28E-01 1.03E-03 1.06E-01 1.66E-01
65 singlet -79.713173 6.70 54044 185.038 6.51E-03 -1.58E-01 1.13E-01 -4.28E-02 1.99E-01
66 singlet -79.712980 6.71 54086 184.893 6.57E-03 1.90E-01 5.92E-02 -1.67E-02 1.99E-01
67 singlet -79.711937 6.73 54315 184.113 2.67E-02 1.67E-01 -2.00E-01 -3.06E-01 4.02E-01
68 singlet -79.711157 6.76 54486 183.535 3.14E-02 3.42E-01 -2.44E-01 1.16E-01 4.36E-01
69 singlet -79.710302 6.78 54674 182.905 2.23E-03 -8.13E-02 -3.17E-02 -7.63E-02 1.15E-01
70 singlet -79.710072 6.78 54724 182.737 2.78E-03 4.02E-03 -8.47E-02 -9.78E-02 1.29E-01
71 singlet -79.709781 6.79 54788 182.523 1.27E-02 -1.92E-01 -1.28E-01 1.52E-01 2.77E-01
72 singlet -79.709396 6.80 54872 182.243 1.02E-02 -9.17E-02 -4.70E-02 2.25E-01 2.48E-01
73 singlet -79.707128 6.86 55370 180.604 7.19E-04 3.39E-02 -1.75E-02 5.31E-02 6.54E-02
74 singlet -79.705935 6.90 55632 179.754 4.87E-03 -1.38E-02 1.51E-01 7.55E-02 1.69E-01
75 singlet -79.704706 6.93 55902 178.886 5.08E-03 -9.06E-02 -8.35E-02 -1.21E-01 1.72E-01
76 singlet -79.704056 6.95 56045 178.431 1.17E-02 -6.61E-03 1.97E-01 -1.72E-01 2.62E-01
77 singlet -79.703462 6.96 56175 178.017 5.60E-03 -1.24E-01 7.05E-02 -1.11E-01 1.81E-01
78 singlet -79.703042 6.98 56267 177.726 8.14E-03 -1.96E-01 8.74E-02 -3.96E-02 2.18E-01
79 singlet -79.702762 6.98 56329 177.532 3.92E-03 8.78E-02 4.64E-02 1.14E-01 1.51E-01
80 singlet -79.702102 7.00 56473 177.076 3.49E-03 -8.14E-02 -1.01E-01 5.94E-02 1.42E-01
81 singlet -79.701801 7.01 56539 176.869 7.08E-03 -1.13E-01 -6.97E-02 1.53E-01 2.03E-01
82 singlet -79.701566 7.02 56591 176.708 2.96E-02 -1.13E-01 1.66E-01 3.63E-01 4.15E-01
83 singlet -79.701322 7.02 56645 176.541 3.62E-03 1.35E-01 2.41E-02 -4.64E-02 1.45E-01
84 singlet -79.701155 7.03 56681 176.427 5.69E-03 -1.40E-01 -1.03E-01 -5.04E-02 1.81E-01
85 singlet -79.700956 7.03 56725 176.291 8.62E-03 7.11E-02 1.92E-01 8.97E-02 2.23E-01
86 singlet -79.700433 7.05 56840 175.935 4.46E-03 -1.60E-01 -6.76E-03 2.89E-03 1.60E-01
87 singlet -79.699322 7.08 57083 175.184 1.22E-02 -1.00E-01 3.33E-02 -2.43E-01 2.65E-01
88 singlet -79.699248 7.08 57100 175.134 3.62E-04 4.33E-02 2.05E-03 -1.42E-02 4.57E-02
89 singlet -79.698985 7.09 57158 174.957 7.59E-02 -2.46E-01 -1.66E-01 -5.90E-01 6.61E-01
90 singlet -79.698347 7.10 57297 174.530 3.79E-03 -1.09E-02 -4.91E-02 1.38E-01 1.47E-01
91 singlet -79.697399 7.13 57506 173.898 2.32E-03 1.06E-01 3.03E-02 -3.09E-02 1.15E-01
92 singlet -79.696817 7.15 57633 173.512 3.14E-03 1.29E-01 2.23E-02 2.56E-02 1.34E-01
93 singlet -79.696426 7.16 57719 173.255 1.80E-03 -7.45E-02 -2.11E-02 6.53E-02 1.01E-01
94 singlet -79.696248 7.16 57758 173.137 2.13E-02 -5.58E-02 1.60E-01 -3.04E-01 3.48E-01
95 singlet -79.695615 7.18 57897 172.722 6.29E-02 8.30E-02 2.04E-01 5.55E-01 5.98E-01
96 singlet -79.695034 7.19 58025 172.342 2.99E-02 -7.94E-02 -1.46E-01 -3.77E-01 4.12E-01
97 singlet -79.694082 7.22 58234 171.724 1.16E-02 -2.23E-01 -1.04E-01 7.11E-02 2.56E-01
98 singlet -79.693811 7.23 58293 171.549 5.83E-03 -5.92E-02 -1.89E-02 -1.70E-01 1.81E-01
99 singlet -79.693455 7.24 58371 171.319 1.50E-02 1.16E-01 1.55E-01 -2.18E-01 2.91E-01
100 singlet -79.692787 7.26 58518 170.890 8.89E-03 -1.84E-01 9.82E-02 -7.95E-02 2.23E-01
101 singlet -79.692541 7.26 58572 170.733 3.86E-02 -2.02E-01 -3.44E-01 -2.40E-01 4.66E-01
102 singlet -79.692432 7.26 58596 170.663 1.19E-02 -1.66E-01 -4.70E-02 -1.93E-01 2.59E-01
103 singlet -79.691834 7.28 58727 170.281 6.54E-03 -1.98E-02 -1.71E-01 -8.34E-02 1.91E-01
104 singlet -79.691254 7.30 58854 169.913 3.25E-02 -2.58E-01 -8.59E-02 -3.28E-01 4.26E-01
105 singlet -79.690653 7.31 58986 169.533 1.74E-02 -2.63E-01 1.24E-01 1.11E-01 3.12E-01
106 singlet -79.689622 7.34 59212 168.885 2.72E-02 -1.17E-01 9.41E-02 3.58E-01 3.89E-01
107 singlet -79.689133 7.35 59320 168.580 4.93E-03 -1.43E-01 -6.98E-02 -4.47E-02 1.65E-01
108 singlet -79.688932 7.36 59364 168.454 3.75E-03 -1.20E-01 -7.81E-02 -1.32E-02 1.44E-01
109 singlet -79.687964 7.39 59576 167.854 8.40E-02 3.47E-01 8.55E-02 5.80E-01 6.81E-01
110 singlet -79.687398 7.40 59700 167.505 1.05E-02 -2.03E-01 1.19E-01 -4.86E-02 2.41E-01
111 singlet -79.687219 7.41 59740 167.394 2.02E-02 2.84E-01 9.11E-02 -1.49E-01 3.34E-01
112 singlet -79.686826 7.42 59826 167.153 1.46E-02 -7.52E-02 -2.24E-01 -1.58E-01 2.84E-01
113 singlet -79.686562 7.42 59884 166.991 6.14E-02 -1.11E-02 5.75E-01 7.84E-02 5.81E-01
114 singlet -79.686002 7.44 60007 166.649 2.85E-02 3.82E-01 -4.15E-02 9.29E-02 3.96E-01
115 singlet -79.685566 7.45 60103 166.384 1.72E-02 4.78E-02 -2.85E-01 -1.04E-01 3.07E-01
116 singlet -79.684984 7.47 60230 166.031 1.16E-02 1.56E-01 2.64E-02 1.96E-01 2.52E-01
117 singlet -79.684849 7.47 60260 165.949 4.92E-03 4.81E-02 6.14E-02 1.44E-01 1.64E-01
118 singlet -79.684248 7.49 60392 165.587 3.35E-02 -9.91E-03 1.92E-01 3.81E-01 4.27E-01
119 singlet -79.684122 7.49 60419 165.511 2.05E-02 6.49E-02 -2.08E-01 -2.53E-01 3.34E-01
120 singlet -79.684100 7.49 60424 165.498 9.16E-03 -1.97E-01 -9.80E-02 3.52E-02 2.23E-01
121 singlet -79.683765 7.50 60498 165.297 6.77E-02 -2.45E-01 -1.85E-01 -5.23E-01 6.07E-01
122 singlet -79.682755 7.53 60719 164.694 3.21E-02 -4.10E-02 2.39E-01 3.39E-01 4.17E-01
123 singlet -79.682334 7.54 60812 164.443 6.07E-02 -1.39E-01 -1.47E-01 -5.36E-01 5.73E-01
124 singlet -79.681383 7.57 61021 163.881 1.99E-02 -4.03E-02 -2.89E-01 -1.48E-01 3.27E-01
125 singlet -79.681061 7.57 61091 163.691 1.07E-02 3.77E-02 5.20E-02 -2.32E-01 2.40E-01
126 singlet -79.680862 7.58 61135 163.574 8.36E-03 1.56E-01 1.06E-01 -9.60E-02 2.12E-01
127 singlet -79.680782 7.58 61153 163.527 3.61E-03 -6.14E-02 -1.11E-01 5.61E-02 1.39E-01
128 singlet -79.680519 7.59 61210 163.373 7.64E-03 4.16E-02 -1.22E-01 -1.55E-01 2.02E-01
129 singlet -79.679838 7.61 61360 162.975 5.96E-03 -3.48E-02 -6.43E-02 -1.63E-01 1.78E-01
130 singlet -79.679333 7.62 61471 162.681 7.70E-03 1.96E-01 -3.05E-02 -4.32E-02 2.03E-01
131 singlet -79.678851 7.63 61576 162.401 3.19E-03 2.04E-02 4.53E-03 1.28E-01 1.30E-01
132 singlet -79.678607 7.64 61630 162.261 4.79E-02 4.24E-01 -1.08E-02 2.74E-01 5.05E-01
133 singlet -79.678150 7.65 61730 161.997 2.29E-02 2.99E-01 -5.15E-03 -1.79E-01 3.49E-01
134 singlet -79.678035 7.66 61756 161.930 1.92E-02 -7.70E-02 -9.85E-02 -2.94E-01 3.20E-01
135 singlet -79.677720 7.67 61825 161.749 7.05E-03 -1.79E-01 7.16E-02 8.08E-03 1.93E-01
136 singlet -79.677490 7.67 61875 161.618 1.24E-02 1.68E-01 -6.79E-03 -1.94E-01 2.56E-01
137 singlet -79.677225 7.68 61933 161.466 5.74E-03 8.61E-02 -1.45E-01 -4.36E-02 1.74E-01
138 singlet -79.676666 7.69 62056 161.147 2.98E-03 6.44E-02 8.68E-02 6.41E-02 1.25E-01
139 singlet -79.676362 7.70 62123 160.973 2.89E-03 1.00E-01 -2.79E-02 -6.71E-02 1.23E-01
140 singlet -79.675661 7.72 62276 160.576 4.88E-02 -2.95E-01 1.82E-01 3.70E-01 5.07E-01
141 singlet -79.675241 7.73 62369 160.338 5.29E-03 1.55E-01 -3.77E-02 -4.69E-02 1.67E-01
142 singlet -79.674852 7.74 62454 160.120 1.96E-02 2.71E-01 1.40E-01 -1.00E-01 3.21E-01
143 singlet -79.674690 7.75 62490 160.028 6.62E-02 1.11E-01 -1.77E-01 -5.52E-01 5.90E-01
144 singlet -79.674254 7.76 62585 159.783 2.61E-02 -2.95E-01 -1.82E-01 -1.31E-01 3.71E-01
145 singlet -79.673670 7.78 62714 159.457 5.04E-02 4.00E-01 3.05E-01 -1.05E-01 5.14E-01
146 singlet -79.673458 7.78 62760 159.339 1.00E-02 -2.25E-01 4.14E-02 9.87E-03 2.29E-01
147 singlet -79.673004 7.79 62860 159.086 1.67E-02 -2.18E-01 -1.75E-01 9.61E-02 2.96E-01
148 singlet -79.672887 7.80 62885 159.021 1.60E-03 6.60E-02 5.42E-02 3.30E-02 9.15E-02
149 singlet -79.672566 7.81 62956 158.843 1.29E-02 1.07E-01 3.24E-02 -2.34E-01 2.60E-01
150 singlet -79.672081 7.82 63062 158.575 1.03E-02 -2.27E-01 -4.60E-02 2.29E-02 2.32E-01
151 singlet -79.671472 7.84 63196 158.240 1.19E-02 -1.02E-01 2.23E-01 -4.12E-02 2.49E-01
152 singlet -79.671094 7.85 63279 158.033 2.64E-02 5.48E-02 3.07E-01 2.00E-01 3.71E-01
153 singlet -79.670965 7.85 63307 157.962 1.46E-02 -1.39E-01 -9.06E-03 2.37E-01 2.76E-01
154 singlet -79.670825 7.85 63338 157.885 3.47E-02 -6.30E-02 -4.01E-01 -1.23E-01 4.25E-01
155 singlet -79.670592 7.86 63389 157.758 6.02E-03 -3.77E-03 -1.52E-01 8.97E-02 1.76E-01
156 singlet -79.670323 7.87 63448 157.611 7.74E-03 -5.74E-03 3.02E-02 1.98E-01 2.00E-01
157 singlet -79.670013 7.87 63516 157.442 7.09E-03 -5.93E-03 -7.61E-02 -1.75E-01 1.91E-01
158 singlet -79.669709 7.88 63583 157.277 6.70E-03 -5.62E-02 -2.88E-03 1.77E-01 1.86E-01
159 singlet -79.669422 7.89 63646 157.121 1.42E-02 1.07E-01 -1.07E-01 2.24E-01 2.71E-01
160 singlet -79.669124 7.90 63711 156.960 6.72E-03 -1.49E-01 1.09E-01 -2.05E-02 1.86E-01
161 singlet -79.668673 7.91 63810 156.716 5.75E-03 1.67E-01 -1.37E-02 -3.71E-02 1.72E-01
162 singlet -79.668599 7.91 63826 156.676 2.12E-02 -3.29E-01 1.44E-02 2.66E-02 3.30E-01
163 singlet -79.668299 7.92 63892 156.515 1.96E-02 -3.16E-01 -2.80E-02 -2.23E-02 3.18E-01
164 singlet -79.668179 7.92 63919 156.451 3.87E-03 -1.34E-01 2.69E-02 -3.47E-02 1.41E-01
165 singlet -79.667917 7.93 63976 156.310 7.10E-03 -1.89E-01 2.25E-02 4.08E-03 1.91E-01
166 singlet -79.667689 7.94 64026 156.188 4.46E-03 -3.04E-02 -7.48E-02 -1.28E-01 1.51E-01
167 singlet -79.666994 7.96 64179 155.816 6.16E-03 1.44E-01 -8.65E-02 -5.80E-02 1.77E-01
168 singlet -79.666504 7.97 64286 155.556 1.73E-02 2.59E-01 1.45E-01 -2.13E-02 2.98E-01
169 singlet -79.666003 7.98 64396 155.290 7.62E-03 -1.68E-01 -8.46E-02 5.79E-02 1.97E-01
170 singlet -79.665896 7.99 64420 155.234 5.59E-02 -9.08E-02 4.56E-01 2.62E-01 5.34E-01
171 singlet -79.665724 7.99 64457 155.143 9.93E-03 -5.31E-02 2.05E-01 7.44E-02 2.25E-01
172 singlet -79.665130 8.01 64588 154.830 1.72E-01 -5.03E-01 7.88E-01 7.56E-02 9.38E-01
173 singlet -79.664248 8.03 64781 154.367 5.84E-03 -7.64E-02 1.07E-01 1.11E-01 1.72E-01
174 singlet -79.663885 8.04 64861 154.178 1.82E-02 2.40E-01 5.34E-02 1.79E-01 3.04E-01
175 singlet -79.663600 8.05 64924 154.029 6.40E-03 -1.15E-01 -1.09E-01 -8.40E-02 1.80E-01
176 singlet -79.663538 8.05 64937 153.997 8.65E-03 -8.80E-02 -1.89E-01 8.21E-03 2.09E-01
177 singlet -79.663177 8.06 65016 153.809 4.74E-02 -4.27E-01 1.82E-01 1.57E-01 4.90E-01
178 singlet -79.663059 8.06 65042 153.748 2.91E-02 1.68E-01 -3.00E-01 -1.70E-01 3.84E-01
179 singlet -79.662921 8.07 65073 153.676 3.66E-02 2.98E-02 4.00E-01 1.55E-01 4.30E-01
180 singlet -79.662666 8.07 65129 153.544 2.58E-02 -2.60E-01 7.97E-02 2.37E-01 3.61E-01
181 singlet -79.662398 8.08 65187 153.405 9.79E-03 5.93E-02 -1.95E-01 -8.79E-02 2.22E-01
182 singlet -79.661842 8.10 65309 153.119 3.04E-02 3.58E-01 -1.35E-01 -7.98E-02 3.91E-01
183 singlet -79.661409 8.11 65405 152.896 1.06E-03 5.41E-02 -4.17E-03 -4.92E-02 7.32E-02
184 singlet -79.660910 8.12 65514 152.641 2.36E-02 2.52E-01 -1.45E-01 1.84E-01 3.44E-01
185 singlet -79.660738 8.13 65552 152.553 4.75E-03 -4.35E-02 1.01E-01 -1.08E-01 1.54E-01
186 singlet -79.660400 8.14 65626 152.381 3.56E-02 2.49E-02 -4.21E-01 2.74E-02 4.22E-01
187 singlet -79.660002 8.15 65713 152.178 2.61E-03 3.48E-02 1.08E-01 9.45E-03 1.14E-01
188 singlet -79.659555 8.16 65811 151.951 8.90E-03 1.40E-01 -1.43E-01 6.53E-02 2.11E-01
189 singlet -79.659357 8.16 65855 151.851 9.12E-03 -1.57E-01 -1.16E-01 -8.48E-02 2.13E-01
190 singlet -79.658828 8.18 65971 151.583 1.21E-02 1.21E-01 1.82E-01 -1.13E-01 2.46E-01
191 singlet -79.658612 8.19 66018 151.475 5.67E-03 -1.43E-01 -9.06E-03 8.69E-02 1.68E-01
192 singlet -79.658199 8.20 66109 151.267 3.64E-02 2.82E-01 -2.62E-01 -1.79E-01 4.25E-01
193 singlet -79.658116 8.20 66127 151.225 3.73E-02 2.14E-01 -3.60E-01 -9.86E-02 4.31E-01
194 singlet -79.657476 8.22 66268 150.905 9.42E-04 2.44E-02 -1.93E-02 -6.09E-02 6.84E-02
195 singlet -79.657022 8.23 66367 150.678 7.74E-03 -1.33E-01 -1.41E-01 -2.17E-02 1.96E-01
196 singlet -79.656881 8.23 66398 150.608 8.25E-02 -1.53E-01 1.06E-01 6.11E-01 6.39E-01
197 singlet -79.656263 8.25 66534 150.301 4.56E-02 2.15E-01 -3.74E-01 -1.97E-01 4.75E-01
198 singlet -79.656015 8.26 66588 150.178 3.51E-02 1.97E-01 -1.98E-01 -3.09E-01 4.17E-01
199 singlet -79.655613 8.27 66677 149.979 1.53E-02 -4.86E-02 -2.57E-01 8.58E-02 2.75E-01
200 singlet -79.654919 8.29 66829 149.638 9.41E-03 7.37E-02 1.15E-01 1.66E-01 2.15E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.73Osc. strength : 1.55E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.1550 98a -2.2478 42.7
94a -7.1550 99a -2.0112 7.05
94a -7.1550 100a -1.6204 19.56
94a -7.1550 101a -1.5475 11.51
95a -7.1335 98a -2.2478 8.42
95a -7.1335 100a -1.6204 1.93
96a -7.1089 98a -2.2478 4.33
96a -7.1089 100a -1.6204 1.19
97a -7.0259 98a -2.2478 1.35

2 singlet∆E (eV): 3.74Osc. strength : 7.93E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.1550 98a -2.2478 10.49
94a -7.1550 100a -1.6204 2.02
95a -7.1335 98a -2.2478 40.65
95a -7.1335 99a -2.0112 10.84
95a -7.1335 100a -1.6204 2.48
95a -7.1335 101a -1.5475 27.55
96a -7.1089 98a -2.2478 1.78
96a -7.1089 101a -1.5475 1.81

3 singlet∆E (eV): 4.02Osc. strength : 1.27E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3219 99a -2.0112 1.04
94a -7.1550 98a -2.2478 2.02
95a -7.1335 98a -2.2478 1.12
96a -7.1089 98a -2.2478 10.37
96a -7.1089 99a -2.0112 1.24
97a -7.0259 98a -2.2478 75.95
97a -7.0259 99a -2.0112 2.13
97a -7.0259 100a -1.6204 1.45

4 singlet∆E (eV): 4.07Osc. strength : 1.78E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3219 99a -2.0112 3.84
95a -7.1335 98a -2.2478 4.84
96a -7.1089 98a -2.2478 72.9
96a -7.1089 99a -2.0112 1.4
96a -7.1089 100a -1.6204 2.25
97a -7.0259 98a -2.2478 9.73

5 singlet∆E (eV): 4.17Osc. strength : 6.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 98a -2.2478 1.98
93a -7.3219 98a -2.2478 11.5
93a -7.3219 100a -1.6204 1.75
94a -7.1550 100a -1.6204 4.51
97a -7.0259 99a -2.0112 72.33
97a -7.0259 101a -1.5475 1.64

6 singlet∆E (eV): 4.21Osc. strength : 4.99E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3219 98a -2.2478 7.19
94a -7.1550 98a -2.2478 10.1
94a -7.1550 99a -2.0112 14.88
94a -7.1550 100a -1.6204 30.6
94a -7.1550 101a -1.5475 3.94
95a -7.1335 99a -2.0112 1.17
95a -7.1335 101a -1.5475 1.66
96a -7.1089 99a -2.0112 22.44
96a -7.1089 100a -1.6204 2.28

7 singlet∆E (eV): 4.23Osc. strength : 1.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.1550 99a -2.0112 8.94
94a -7.1550 101a -1.5475 4.65
95a -7.1335 98a -2.2478 9.06
95a -7.1335 99a -2.0112 18.33
95a -7.1335 100a -1.6204 16.41
95a -7.1335 101a -1.5475 27.33
96a -7.1089 99a -2.0112 9.46
96a -7.1089 100a -1.6204 1.32
96a -7.1089 101a -1.5475 1.54

8 singlet∆E (eV): 4.25Osc. strength : 7.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3219 98a -2.2478 5.77
94a -7.1550 98a -2.2478 3.52
94a -7.1550 99a -2.0112 5.77
94a -7.1550 100a -1.6204 7.03
95a -7.1335 99a -2.0112 17.72
95a -7.1335 101a -1.5475 4.8
96a -7.1089 99a -2.0112 41.63
97a -7.0259 98a -2.2478 2.86
97a -7.0259 99a -2.0112 7.06

9 singlet∆E (eV): 4.37Osc. strength : 6.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 98a -2.2478 11.2
93a -7.3219 98a -2.2478 62.28
93a -7.3219 99a -2.0112 3.27
95a -7.1335 99a -2.0112 1.06
96a -7.1089 99a -2.0112 12.49
97a -7.0259 99a -2.0112 6.85

10 singlet∆E (eV): 4.49Osc. strength : 4.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 98a -2.2478 36.98
93a -7.3219 98a -2.2478 5.34
93a -7.3219 99a -2.0112 35.6
94a -7.1550 99a -2.0112 1.45
95a -7.1335 98a -2.2478 1.1
96a -7.1089 98a -2.2478 2.61
96a -7.1089 99a -2.0112 3.15
97a -7.0259 99a -2.0112 5.45
97a -7.0259 100a -1.6204 1.87
97a -7.0259 101a -1.5475 1.55

11 singlet∆E (eV): 4.52Osc. strength : 5.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 98a -2.2478 38.31
93a -7.3219 99a -2.0112 45.36
94a -7.1550 98a -2.2478 1.12
94a -7.1550 99a -2.0112 3.64
96a -7.1089 98a -2.2478 1.02
97a -7.0259 98a -2.2478 2.95
97a -7.0259 99a -2.0112 1.04
97a -7.0259 100a -1.6204 1.98

12 singlet∆E (eV): 4.54Osc. strength : 8.08E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.1550 98a -2.2478 4.7
94a -7.1550 99a -2.0112 1.59
95a -7.1335 98a -2.2478 30.12
95a -7.1335 99a -2.0112 48.19
95a -7.1335 100a -1.6204 2.07
95a -7.1335 101a -1.5475 7.3
96a -7.1089 98a -2.2478 1.57
96a -7.1089 99a -2.0112 1.87

13 singlet∆E (eV): 4.57Osc. strength : 6.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 98a -2.2478 6.25
92a -7.5155 99a -2.0112 1.58
94a -7.1550 98a -2.2478 21.49
94a -7.1550 99a -2.0112 54.11
94a -7.1550 100a -1.6204 6.69
94a -7.1550 101a -1.5475 1.49
95a -7.1335 98a -2.2478 1.96
95a -7.1335 99a -2.0112 1.21
96a -7.1089 99a -2.0112 1.79

14 singlet∆E (eV): 4.68Osc. strength : 9.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 99a -2.0112 77.99
93a -7.3219 99a -2.0112 4.56
97a -7.0259 100a -1.6204 10.16
97a -7.0259 101a -1.5475 1.09

15 singlet∆E (eV): 4.77Osc. strength : 8.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 99a -2.0112 7.86
93a -7.3219 99a -2.0112 1.36
93a -7.3219 100a -1.6204 1.04
94a -7.1550 100a -1.6204 2.54
95a -7.1335 100a -1.6204 1.97
96a -7.1089 100a -1.6204 17.38
97a -7.0259 100a -1.6204 64.06

16 singlet∆E (eV): 4.83Osc. strength : 4.56E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 99a -2.0112 7.86
93a -7.3219 99a -2.0112 2.63
95a -7.1335 100a -1.6204 3.1
96a -7.1089 100a -1.6204 54.17
96a -7.1089 101a -1.5475 1.46
97a -7.0259 100a -1.6204 8.35
97a -7.0259 101a -1.5475 15.73

17 singlet∆E (eV): 4.88Osc. strength : 5.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.1550 101a -1.5475 1.2
95a -7.1335 101a -1.5475 3.4
96a -7.1089 100a -1.6204 7.94
96a -7.1089 101a -1.5475 43.99
97a -7.0259 100a -1.6204 5.73
97a -7.0259 101a -1.5475 32.57

18 singlet∆E (eV): 5.00Osc. strength : 1.00E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3219 100a -1.6204 17.48
95a -7.1335 101a -1.5475 2.85
96a -7.1089 100a -1.6204 1.95
96a -7.1089 101a -1.5475 39.04
97a -7.0259 101a -1.5475 34

19 singlet∆E (eV): 5.06Osc. strength : 3.34E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.1550 100a -1.6204 4.98
94a -7.1550 101a -1.5475 1.95
95a -7.1335 100a -1.6204 68.27
95a -7.1335 101a -1.5475 19.04
96a -7.1089 100a -1.6204 2.87
96a -7.1089 101a -1.5475 1.08

20 singlet∆E (eV): 5.09Osc. strength : 2.83E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 100a -1.6204 10.13
93a -7.3219 98a -2.2478 2.79
93a -7.3219 100a -1.6204 62.94
93a -7.3219 101a -1.5475 2.13
94a -7.1550 101a -1.5475 1.03
96a -7.1089 100a -1.6204 1.47
96a -7.1089 101a -1.5475 4.04
97a -7.0259 101a -1.5475 7.66

21 singlet∆E (eV): 5.12Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3219 100a -1.6204 1.2
94a -7.1550 100a -1.6204 18.35
94a -7.1550 101a -1.5475 70.55
95a -7.1335 101a -1.5475 3.97
96a -7.1089 101a -1.5475 2.75

22 singlet∆E (eV): 5.18Osc. strength : 1.85E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 100a -1.6204 3.22
93a -7.3219 100a -1.6204 3.8
93a -7.3219 101a -1.5475 85.94

23 singlet∆E (eV): 5.23Osc. strength : 9.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.5384 98a -2.2478 1.18
92a -7.5155 98a -2.2478 1.23
92a -7.5155 100a -1.6204 80.05
93a -7.3219 100a -1.6204 4.86
93a -7.3219 101a -1.5475 5.72

24 singlet∆E (eV): 5.35Osc. strength : 6.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.5384 98a -2.2478 2.75
92a -7.5155 101a -1.5475 92.91

25 singlet∆E (eV): 5.52Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.3802 99a -2.0112 1.9
89a -9.2996 98a -2.2478 2.6
89a -9.2996 99a -2.0112 3.1
90a -8.7268 99a -2.0112 1.72
90a -8.7268 101a -1.5475 1.09
91a -8.5384 98a -2.2478 78.34
92a -7.5155 101a -1.5475 2.05
93a -7.3219 101a -1.5475 1.32

26 singlet∆E (eV): 5.58Osc. strength : 9.67E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.3802 98a -2.2478 2.98
88a -9.3802 99a -2.0112 5.46
89a -9.2996 98a -2.2478 25.3
89a -9.2996 99a -2.0112 34.81
89a -9.2996 100a -1.6204 6.54
89a -9.2996 101a -1.5475 5.44
90a -8.7268 98a -2.2478 2.62
91a -8.5384 98a -2.2478 6.64
91a -8.5384 99a -2.0112 2.8

27 singlet∆E (eV): 5.61Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7268 98a -2.2478 2.64
93a -7.3219 102a -0.7772 1.39
96a -7.1089 102a -0.7772 4.56
97a -7.0259 102a -0.7772 85.73

28 singlet∆E (eV): 5.62Osc. strength : 2.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.3802 98a -2.2478 27.89
88a -9.3802 99a -2.0112 22.02
88a -9.3802 100a -1.6204 10.94
89a -9.2996 98a -2.2478 4
89a -9.2996 99a -2.0112 10.99
89a -9.2996 100a -1.6204 1.3
90a -8.7268 98a -2.2478 14.42
97a -7.0259 102a -0.7772 2.71

29 singlet∆E (eV): 5.65Osc. strength : 8.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.3802 98a -2.2478 4.34
88a -9.3802 99a -2.0112 7.04
88a -9.3802 100a -1.6204 1.56
89a -9.2996 98a -2.2478 4.45
89a -9.2996 100a -1.6204 1.34
90a -8.7268 98a -2.2478 66.12
91a -8.5384 98a -2.2478 1.16
91a -8.5384 99a -2.0112 6.61
96a -7.1089 102a -0.7772 1.07

30 singlet∆E (eV): 5.75Osc. strength : 4.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.5384 99a -2.0112 41.06
92a -7.5155 102a -0.7772 1.9
93a -7.3219 102a -0.7772 6.29
95a -7.1335 102a -0.7772 1.04
96a -7.1089 102a -0.7772 38.97

31 singlet∆E (eV): 5.80Osc. strength : 2.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7268 98a -2.2478 6.15
90a -8.7268 100a -1.6204 1.3
91a -8.5384 99a -2.0112 40.47
91a -8.5384 101a -1.5475 1.06
93a -7.3219 102a -0.7772 8.25
95a -7.1335 102a -0.7772 1.07
96a -7.1089 102a -0.7772 31.31
97a -7.0259 102a -0.7772 1.28

32 singlet∆E (eV): 5.84Osc. strength : 1.13E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7268 99a -2.0112 1.55
92a -7.5155 102a -0.7772 26.92
93a -7.3219 102a -0.7772 20.7
94a -7.1550 102a -0.7772 7.15
95a -7.1335 102a -0.7772 11.06
96a -7.1089 102a -0.7772 2.99
96a -7.1089 104a -0.0779 2.29
96a -7.1089 105a 0.1317 1.06
96a -7.1089 110a 0.6196 2.13
97a -7.0259 102a -0.7772 1.87

33 singlet∆E (eV): 5.86Osc. strength : 4.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3219 102a -0.7772 2.63
94a -7.1550 102a -0.7772 1.87
95a -7.1335 102a -0.7772 84.48
96a -7.1089 102a -0.7772 4.69
97a -7.0259 103a -0.3524 2.9

34 singlet∆E (eV): 5.87Osc. strength : 2.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 102a -0.7772 3.98
93a -7.3219 104a -0.0779 4.19
94a -7.1550 102a -0.7772 3
96a -7.1089 102a -0.7772 3.58
96a -7.1089 103a -0.3524 1.62
96a -7.1089 106a 0.1886 1.16
97a -7.0259 102a -0.7772 1.12
97a -7.0259 103a -0.3524 67.55
97a -7.0259 104a -0.0779 3.53

35 singlet∆E (eV): 5.89Osc. strength : 7.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 102a -0.7772 1.58
93a -7.3219 102a -0.7772 6.44
94a -7.1550 102a -0.7772 85.04
96a -7.1089 102a -0.7772 3.62
97a -7.0259 102a -0.7772 1.16

36 singlet∆E (eV): 5.91Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7268 99a -2.0112 74.69
90a -8.7268 100a -1.6204 1.13
90a -8.7268 101a -1.5475 3.85
91a -8.5384 100a -1.6204 11.18
91a -8.5384 101a -1.5475 1.19

37 singlet∆E (eV): 5.92Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.1550 104a -0.0779 6.21
94a -7.1550 105a 0.1317 1.56
95a -7.1335 103a -0.3524 41.25
95a -7.1335 104a -0.0779 21.66
95a -7.1335 105a 0.1317 2.03
95a -7.1335 106a 0.1886 4.76
95a -7.1335 107a 0.3878 3.63
96a -7.1089 103a -0.3524 13.03

38 singlet∆E (eV): 5.93Osc. strength : 6.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3219 103a -0.3524 1.44
93a -7.3219 104a -0.0779 1.02
93a -7.3219 106a 0.1886 1.3
94a -7.1550 103a -0.3524 13.81
94a -7.1550 104a -0.0779 2.87
94a -7.1550 105a 0.1317 1.78
94a -7.1550 106a 0.1886 2.94
95a -7.1335 103a -0.3524 8.84
95a -7.1335 104a -0.0779 3.95
96a -7.1089 103a -0.3524 44.1

39 singlet∆E (eV): 5.93Osc. strength : 5.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3219 103a -0.3524 1.56
93a -7.3219 106a 0.1886 1.15
94a -7.1550 103a -0.3524 43.84
94a -7.1550 104a -0.0779 8.39
94a -7.1550 105a 0.1317 4.57
94a -7.1550 106a 0.1886 3.92
95a -7.1335 103a -0.3524 3.16
95a -7.1335 104a -0.0779 2.63
96a -7.1089 103a -0.3524 13.37
97a -7.0259 104a -0.0779 7.89

40 singlet∆E (eV): 6.03Osc. strength : 4.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 102a -0.7772 28.23
93a -7.3219 102a -0.7772 33.31
93a -7.3219 103a -0.3524 12.26
94a -7.1550 102a -0.7772 1.23
96a -7.1089 104a -0.0779 1.69
96a -7.1089 106a 0.1886 1.8
97a -7.0259 104a -0.0779 8.22
97a -7.0259 106a 0.1886 1.06

41 singlet∆E (eV): 6.06Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 102a -0.7772 11.85
92a -7.5155 103a -0.3524 1.96
93a -7.3219 102a -0.7772 11.61
93a -7.3219 103a -0.3524 25.02
96a -7.1089 103a -0.3524 7.28
96a -7.1089 104a -0.0779 5.44
96a -7.1089 106a 0.1886 5.35
97a -7.0259 103a -0.3524 2.12
97a -7.0259 104a -0.0779 11.89
97a -7.0259 105a 0.1317 1.71

42 singlet∆E (eV): 6.14Osc. strength : 4.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.3802 98a -2.2478 8.02
88a -9.3802 99a -2.0112 4.79
88a -9.3802 101a -1.5475 2
89a -9.2996 98a -2.2478 48.93
89a -9.2996 99a -2.0112 13.63
89a -9.2996 100a -1.6204 3.18
89a -9.2996 101a -1.5475 8.33
90a -8.7268 100a -1.6204 1.74
90a -8.7268 101a -1.5475 1.1
91a -8.5384 100a -1.6204 1.92

43 singlet∆E (eV): 6.19Osc. strength : 5.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.3802 98a -2.2478 33.47
88a -9.3802 99a -2.0112 14.91
88a -9.3802 100a -1.6204 6.85
88a -9.3802 101a -1.5475 2.26
89a -9.2996 98a -2.2478 4.11
89a -9.2996 99a -2.0112 3.28
89a -9.2996 100a -1.6204 2.41
90a -8.7268 100a -1.6204 4.58
91a -8.5384 100a -1.6204 12.31
91a -8.5384 101a -1.5475 10.02

44 singlet∆E (eV): 6.27Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.3802 98a -2.2478 10.03
88a -9.3802 99a -2.0112 3.16
88a -9.3802 100a -1.6204 1.5
89a -9.2996 98a -2.2478 1.01
90a -8.7268 99a -2.0112 1.01
91a -8.5384 100a -1.6204 21.2
91a -8.5384 101a -1.5475 13.04
92a -7.5155 103a -0.3524 2.7
93a -7.3219 106a 0.1886 1.26
93a -7.3219 107a 0.3878 1.35

45 singlet∆E (eV): 6.27Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.3802 98a -2.2478 5.71
88a -9.3802 99a -2.0112 1.02
91a -8.5384 100a -1.6204 2.67
91a -8.5384 101a -1.5475 18
92a -7.5155 103a -0.3524 1.39
93a -7.3219 103a -0.3524 4.46
93a -7.3219 107a 0.3878 4.21
95a -7.1335 107a 0.3878 1.07
96a -7.1089 104a -0.0779 8.2
96a -7.1089 105a 0.1317 3.13

46 singlet∆E (eV): 6.30Osc. strength : 8.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.2996 98a -2.2478 1.41
90a -8.7268 99a -2.0112 1.51
90a -8.7268 100a -1.6204 2.63
90a -8.7268 101a -1.5475 1.74
91a -8.5384 100a -1.6204 23.21
92a -7.5155 103a -0.3524 16.35
92a -7.5155 106a 0.1886 1.42
92a -7.5155 107a 0.3878 1.22
93a -7.3219 103a -0.3524 14.09
93a -7.3219 106a 0.1886 3.15

47 singlet∆E (eV): 6.31Osc. strength : 1.51E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.3802 98a -2.2478 1.05
89a -9.2996 98a -2.2478 2.71
90a -8.7268 99a -2.0112 2.96
90a -8.7268 100a -1.6204 2.65
90a -8.7268 101a -1.5475 2.75
91a -8.5384 100a -1.6204 18.1
91a -8.5384 101a -1.5475 38.26
92a -7.5155 103a -0.3524 6.44
93a -7.3219 103a -0.3524 5.57
97a -7.0259 103a -0.3524 1.19

48 singlet∆E (eV): 6.36Osc. strength : 7.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7268 100a -1.6204 1.05
92a -7.5155 102a -0.7772 1.04
92a -7.5155 103a -0.3524 19.48
92a -7.5155 106a 0.1886 2.39
93a -7.3219 104a -0.0779 1.21
93a -7.3219 105a 0.1317 1.08
93a -7.3219 107a 0.3878 2.47
94a -7.1550 103a -0.3524 1.16
96a -7.1089 104a -0.0779 13.36
96a -7.1089 106a 0.1886 8.16

49 singlet∆E (eV): 6.41Osc. strength : 6.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.3802 98a -2.2478 2.46
89a -9.2996 99a -2.0112 1.71
90a -8.7268 99a -2.0112 1.09
90a -8.7268 100a -1.6204 65.57
91a -8.5384 101a -1.5475 7.89
92a -7.5155 103a -0.3524 1.22
94a -7.1550 105a 0.1317 1.01
95a -7.1335 103a -0.3524 1.6
96a -7.1089 103a -0.3524 1.02
96a -7.1089 104a -0.0779 1.27

50 singlet∆E (eV): 6.43Osc. strength : 5.14E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7268 100a -1.6204 6.06
90a -8.7268 101a -1.5475 1.39
93a -7.3219 103a -0.3524 1.37
93a -7.3219 104a -0.0779 7.64
93a -7.3219 105a 0.1317 2.25
93a -7.3219 106a 0.1886 1.72
94a -7.1550 103a -0.3524 4.69
94a -7.1550 105a 0.1317 1.1
95a -7.1335 103a -0.3524 3.87
95a -7.1335 104a -0.0779 6.18

51 singlet∆E (eV): 6.44Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3219 103a -0.3524 1.17
93a -7.3219 104a -0.0779 3.14
94a -7.1550 103a -0.3524 1.42
94a -7.1550 104a -0.0779 2.47
95a -7.1335 103a -0.3524 33.97
95a -7.1335 104a -0.0779 25.16
95a -7.1335 106a 0.1886 3.02
95a -7.1335 107a 0.3878 2.55
95a -7.1335 109a 0.5856 1.55
96a -7.1089 104a -0.0779 1.44

52 singlet∆E (eV): 6.46Osc. strength : 1.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 103a -0.3524 6.06
92a -7.5155 104a -0.0779 1.12
92a -7.5155 107a 0.3878 2.02
93a -7.3219 103a -0.3524 9.5
93a -7.3219 109a 0.5856 1.23
94a -7.1550 103a -0.3524 2.68
94a -7.1550 104a -0.0779 2.61
95a -7.1335 104a -0.0779 6.7
96a -7.1089 103a -0.3524 1.34
96a -7.1089 104a -0.0779 34.38

53 singlet∆E (eV): 6.47Osc. strength : 3.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.3802 100a -1.6204 2.31
89a -9.2996 98a -2.2478 1.14
89a -9.2996 99a -2.0112 6.86
89a -9.2996 100a -1.6204 1.89
89a -9.2996 101a -1.5475 7.83
90a -8.7268 101a -1.5475 23.69
94a -7.1550 103a -0.3524 11.98
94a -7.1550 104a -0.0779 8.39
94a -7.1550 105a 0.1317 6.2
94a -7.1550 106a 0.1886 3.96

54 singlet∆E (eV): 6.49Osc. strength : 8.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.3802 100a -1.6204 7.72
89a -9.2996 99a -2.0112 13.14
89a -9.2996 100a -1.6204 3.83
89a -9.2996 101a -1.5475 21.84
90a -8.7268 100a -1.6204 4.14
90a -8.7268 101a -1.5475 3.51
94a -7.1550 103a -0.3524 11.37
94a -7.1550 104a -0.0779 9.9
94a -7.1550 105a 0.1317 3.82
94a -7.1550 106a 0.1886 2.89

55 singlet∆E (eV): 6.50Osc. strength : 2.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 103a -0.3524 1.78
92a -7.5155 104a -0.0779 2.06
92a -7.5155 105a 0.1317 3.1
92a -7.5155 107a 0.3878 20.98
92a -7.5155 108a 0.4987 1.27
92a -7.5155 115a 1.0119 1.04
92a -7.5155 116a 1.0663 1.08
93a -7.3219 103a -0.3524 2.95
93a -7.3219 104a -0.0779 8.32
93a -7.3219 106a 0.1886 3.18

56 singlet∆E (eV): 6.51Osc. strength : 1.86E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.4386 98a -2.2478 1.11
88a -9.3802 100a -1.6204 3.46
89a -9.2996 99a -2.0112 5.77
89a -9.2996 100a -1.6204 2.76
89a -9.2996 101a -1.5475 13.87
90a -8.7268 99a -2.0112 2.58
90a -8.7268 101a -1.5475 47.1
91a -8.5384 98a -2.2478 1.17
92a -7.5155 107a 0.3878 1.29
94a -7.1550 103a -0.3524 1.6

57 singlet∆E (eV): 6.53Osc. strength : 4.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.3802 99a -2.0112 33.67
88a -9.3802 100a -1.6204 34.64
88a -9.3802 101a -1.5475 8.59
89a -9.2996 100a -1.6204 17.93

58 singlet∆E (eV): 6.54Osc. strength : 9.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7268 101a -1.5475 1.18
92a -7.5155 103a -0.3524 19.16
92a -7.5155 104a -0.0779 1.89
92a -7.5155 105a 0.1317 2.79
92a -7.5155 106a 0.1886 8.15
92a -7.5155 107a 0.3878 8.26
92a -7.5155 108a 0.4987 1.72
92a -7.5155 116a 1.0663 1.1
93a -7.3219 103a -0.3524 6.79
93a -7.3219 105a 0.1317 2.51

59 singlet∆E (eV): 6.57Osc. strength : 1.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 103a -0.3524 1.22
93a -7.3219 103a -0.3524 4.77
93a -7.3219 104a -0.0779 1.38
93a -7.3219 105a 0.1317 1.39
94a -7.1550 104a -0.0779 4.45
94a -7.1550 105a 0.1317 1.49
95a -7.1335 106a 0.1886 1.4
96a -7.1089 103a -0.3524 2.62
96a -7.1089 105a 0.1317 9.9
96a -7.1089 106a 0.1886 32.41

60 singlet∆E (eV): 6.59Osc. strength : 7.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7268 101a -1.5475 1.45
94a -7.1550 104a -0.0779 27.73
94a -7.1550 105a 0.1317 31.07
94a -7.1550 106a 0.1886 5.09
94a -7.1550 108a 0.4987 3.63
94a -7.1550 109a 0.5856 2.35
94a -7.1550 112a 0.7896 3.39
95a -7.1335 104a -0.0779 1.8
95a -7.1335 105a 0.1317 5.26
97a -7.0259 106a 0.1886 3.2

61 singlet∆E (eV): 6.62Osc. strength : 9.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 103a -0.3524 1.74
93a -7.3219 104a -0.0779 38.06
93a -7.3219 105a 0.1317 7.81
94a -7.1550 105a 0.1317 2.36
95a -7.1335 105a 0.1317 1.52
95a -7.1335 108a 0.4987 2.4
95a -7.1335 111a 0.7555 1.2
96a -7.1089 105a 0.1317 4.43
96a -7.1089 107a 0.3878 2.28
96a -7.1089 108a 0.4987 1.5

62 singlet∆E (eV): 6.62Osc. strength : 3.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7268 101a -1.5475 1.58
93a -7.3219 104a -0.0779 3.84
93a -7.3219 105a 0.1317 1.54
94a -7.1550 104a -0.0779 1.54
94a -7.1550 105a 0.1317 2.08
95a -7.1335 104a -0.0779 6.53
95a -7.1335 105a 0.1317 23.64
95a -7.1335 106a 0.1886 6.02
95a -7.1335 107a 0.3878 12.55
95a -7.1335 108a 0.4987 6.09

63 singlet∆E (eV): 6.65Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 103a -0.3524 1.11
92a -7.5155 104a -0.0779 1.81
93a -7.3219 104a -0.0779 5.16
93a -7.3219 105a 0.1317 1.32
93a -7.3219 106a 0.1886 1.33
93a -7.3219 107a 0.3878 2.33
94a -7.1550 104a -0.0779 1.27
95a -7.1335 104a -0.0779 1.51
96a -7.1089 103a -0.3524 1.11
96a -7.1089 104a -0.0779 2.9

64 singlet∆E (eV): 6.70Osc. strength : 4.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.1550 104a -0.0779 2.99
94a -7.1550 105a 0.1317 1.81
94a -7.1550 106a 0.1886 2.32
94a -7.1550 108a 0.4987 4.32
94a -7.1550 109a 0.5856 1.26
94a -7.1550 112a 0.7896 64.53
95a -7.1335 112a 0.7896 3.44
96a -7.1089 112a 0.7896 3.04
97a -7.0259 112a 0.7896 1.48

65 singlet∆E (eV): 6.70Osc. strength : 6.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.1550 105a 0.1317 1.5
94a -7.1550 111a 0.7555 2.54
94a -7.1550 113a 0.8432 2.01
95a -7.1335 104a -0.0779 3.14
95a -7.1335 105a 0.1317 6.6
95a -7.1335 106a 0.1886 6.24
95a -7.1335 107a 0.3878 1.73
95a -7.1335 111a 0.7555 31.56
95a -7.1335 113a 0.8432 18.41
96a -7.1089 105a 0.1317 2.38

66 singlet∆E (eV): 6.71Osc. strength : 6.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 104a -0.0779 3.01
92a -7.5155 105a 0.1317 2.75
92a -7.5155 111a 0.7555 1.04
93a -7.3219 104a -0.0779 3.9
93a -7.3219 105a 0.1317 1.55
93a -7.3219 106a 0.1886 1.15
93a -7.3219 110a 0.6196 1.85
93a -7.3219 111a 0.7555 2.25
93a -7.3219 113a 0.8432 2.74
94a -7.1550 112a 0.7896 1.16

67 singlet∆E (eV): 6.73Osc. strength : 2.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 104a -0.0779 18.21
92a -7.5155 105a 0.1317 1.33
92a -7.5155 110a 0.6196 1.08
93a -7.3219 104a -0.0779 2.16
93a -7.3219 105a 0.1317 13.54
93a -7.3219 106a 0.1886 3.41
93a -7.3219 107a 0.3878 1.2
93a -7.3219 108a 0.4987 1.23
93a -7.3219 109a 0.5856 1.01
93a -7.3219 112a 0.7896 1.27

68 singlet∆E (eV): 6.76Osc. strength : 3.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 104a -0.0779 22.4
92a -7.5155 105a 0.1317 4.24
92a -7.5155 110a 0.6196 1.22
93a -7.3219 105a 0.1317 1.73
93a -7.3219 106a 0.1886 3.12
93a -7.3219 107a 0.3878 1.03
93a -7.3219 108a 0.4987 2.68
93a -7.3219 109a 0.5856 1.34
93a -7.3219 111a 0.7555 1.48
93a -7.3219 112a 0.7896 5.34

69 singlet∆E (eV): 6.78Osc. strength : 2.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.1550 104a -0.0779 1.76
94a -7.1550 105a 0.1317 7.59
94a -7.1550 106a 0.1886 1.77
94a -7.1550 110a 0.6196 1.59
95a -7.1335 104a -0.0779 2.81
95a -7.1335 105a 0.1317 13.44
95a -7.1335 106a 0.1886 37.97
95a -7.1335 107a 0.3878 3.26
95a -7.1335 108a 0.4987 5.1
95a -7.1335 110a 0.6196 1.13

70 singlet∆E (eV): 6.78Osc. strength : 2.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 103a -0.3524 1.13
92a -7.5155 104a -0.0779 12.93
92a -7.5155 105a 0.1317 2.33
93a -7.3219 104a -0.0779 1.37
93a -7.3219 105a 0.1317 3.25
93a -7.3219 112a 0.7896 2.36
94a -7.1550 105a 0.1317 2.83
94a -7.1550 106a 0.1886 26.59
94a -7.1550 109a 0.5856 1.52
94a -7.1550 110a 0.6196 1.27

71 singlet∆E (eV): 6.79Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 104a -0.0779 2.75
93a -7.3219 105a 0.1317 13
93a -7.3219 106a 0.1886 3.73
93a -7.3219 112a 0.7896 2.15
94a -7.1550 104a -0.0779 1.1
94a -7.1550 105a 0.1317 4.89
94a -7.1550 106a 0.1886 21.54
94a -7.1550 108a 0.4987 1.05
94a -7.1550 109a 0.5856 1.67
94a -7.1550 110a 0.6196 1.69

72 singlet∆E (eV): 6.80Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 103a -0.3524 1.57
93a -7.3219 105a 0.1317 3.74
93a -7.3219 106a 0.1886 28.73
93a -7.3219 112a 0.7896 1.14
94a -7.1550 105a 0.1317 2.94
94a -7.1550 106a 0.1886 1.75
95a -7.1335 105a 0.1317 2.1
95a -7.1335 106a 0.1886 1.2
96a -7.1089 105a 0.1317 3.52
96a -7.1089 106a 0.1886 3.57

73 singlet∆E (eV): 6.86Osc. strength : 7.19E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 104a -0.0779 1.69
92a -7.5155 106a 0.1886 1.31
93a -7.3219 105a 0.1317 4.34
93a -7.3219 107a 0.3878 2.13
93a -7.3219 109a 0.5856 1.4
95a -7.1335 108a 0.4987 1.67
96a -7.1089 107a 0.3878 11.24
96a -7.1089 108a 0.4987 21.03
96a -7.1089 109a 0.5856 3.9
97a -7.0259 108a 0.4987 21.25

74 singlet∆E (eV): 6.90Osc. strength : 4.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 103a -0.3524 3.67
92a -7.5155 106a 0.1886 5.9
92a -7.5155 107a 0.3878 1.82
92a -7.5155 108a 0.4987 1.74
93a -7.3219 104a -0.0779 2.8
93a -7.3219 106a 0.1886 9.77
93a -7.3219 110a 0.6196 1.4
93a -7.3219 111a 0.7555 2.09
93a -7.3219 112a 0.7896 1.17
93a -7.3219 113a 0.8432 1.63

75 singlet∆E (eV): 6.93Osc. strength : 5.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 103a -0.3524 3.45
92a -7.5155 104a -0.0779 10.7
92a -7.5155 105a 0.1317 2.51
92a -7.5155 106a 0.1886 9.69
92a -7.5155 107a 0.3878 4.43
92a -7.5155 108a 0.4987 2.42
92a -7.5155 115a 1.0119 1.04
92a -7.5155 116a 1.0663 1.12
93a -7.3219 105a 0.1317 14.38
93a -7.3219 106a 0.1886 1.13

76 singlet∆E (eV): 6.95Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 103a -0.3524 1.78
92a -7.5155 105a 0.1317 8.94
92a -7.5155 106a 0.1886 16.92
93a -7.3219 104a -0.0779 1.61
93a -7.3219 106a 0.1886 1.5
93a -7.3219 112a 0.7896 1.01
95a -7.1335 105a 0.1317 4
95a -7.1335 108a 0.4987 1.02
95a -7.1335 109a 0.5856 4.29
95a -7.1335 110a 0.6196 4.38

77 singlet∆E (eV): 6.96Osc. strength : 5.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 105a 0.1317 1.5
92a -7.5155 106a 0.1886 6.83
93a -7.3219 106a 0.1886 1.27
93a -7.3219 109a 0.5856 2.52
93a -7.3219 112a 0.7896 1.82
94a -7.1550 109a 0.5856 1.07
95a -7.1335 105a 0.1317 1.32
95a -7.1335 108a 0.4987 1.21
95a -7.1335 110a 0.6196 4.83
96a -7.1089 108a 0.4987 4.7

78 singlet∆E (eV): 6.98Osc. strength : 8.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 105a 0.1317 5.96
94a -7.1550 110a 0.6196 1.49
95a -7.1335 104a -0.0779 1.15
95a -7.1335 105a 0.1317 3.57
95a -7.1335 106a 0.1886 4.32
95a -7.1335 107a 0.3878 1.34
95a -7.1335 108a 0.4987 21.23
95a -7.1335 109a 0.5856 10.19
95a -7.1335 110a 0.6196 14.55
95a -7.1335 111a 0.7555 1.14

79 singlet∆E (eV): 6.98Osc. strength : 3.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.9860 98a -2.2478 1.57
88a -9.3802 100a -1.6204 16.65
88a -9.3802 101a -1.5475 2.31
89a -9.2996 100a -1.6204 48.96
89a -9.2996 101a -1.5475 28.14

80 singlet∆E (eV): 7.00Osc. strength : 3.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.9860 98a -2.2478 9.69
90a -8.7268 102a -0.7772 1.32
91a -8.5384 102a -0.7772 48.72
93a -7.3219 105a 0.1317 2.06
96a -7.1089 109a 0.5856 1.58
96a -7.1089 110a 0.6196 1.07
97a -7.0259 108a 0.4987 4.03
97a -7.0259 109a 0.5856 8.39
97a -7.0259 110a 0.6196 9.08

81 singlet∆E (eV): 7.01Osc. strength : 7.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.9860 98a -2.2478 31.59
91a -8.5384 102a -0.7772 1.46
92a -7.5155 104a -0.0779 1.24
92a -7.5155 106a 0.1886 1.57
94a -7.1550 104a -0.0779 1.11
94a -7.1550 105a 0.1317 2.53
94a -7.1550 106a 0.1886 3.33
94a -7.1550 108a 0.4987 2.49
94a -7.1550 109a 0.5856 15.22
94a -7.1550 112a 0.7896 1.34

82 singlet∆E (eV): 7.02Osc. strength : 2.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.9860 98a -2.2478 44.15
91a -8.5384 102a -0.7772 5.65
92a -7.5155 104a -0.0779 1.29
92a -7.5155 105a 0.1317 2.29
92a -7.5155 106a 0.1886 7.15
93a -7.3219 106a 0.1886 2.43
94a -7.1550 105a 0.1317 1.59
94a -7.1550 108a 0.4987 1.36
94a -7.1550 109a 0.5856 6.49
96a -7.1089 109a 0.5856 6.43

83 singlet∆E (eV): 7.02Osc. strength : 3.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.9860 98a -2.2478 7.54
90a -8.7268 102a -0.7772 1.11
91a -8.5384 102a -0.7772 32.04
92a -7.5155 105a 0.1317 6
92a -7.5155 106a 0.1886 4.42
93a -7.3219 105a 0.1317 1.46
93a -7.3219 106a 0.1886 4.36
93a -7.3219 109a 0.5856 1.36
96a -7.1089 110a 0.6196 1.46
96a -7.1089 111a 0.7555 1.64

84 singlet∆E (eV): 7.03Osc. strength : 5.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 105a 0.1317 1.69
94a -7.1550 107a 0.3878 2.21
94a -7.1550 109a 0.5856 1.98
95a -7.1335 105a 0.1317 9.49
95a -7.1335 106a 0.1886 18.85
95a -7.1335 107a 0.3878 40.25
95a -7.1335 111a 0.7555 1.14
95a -7.1335 114a 0.9189 4.18
96a -7.1089 107a 0.3878 6.28
96a -7.1089 109a 0.5856 1.76

85 singlet∆E (eV): 7.03Osc. strength : 8.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 106a 0.1886 6.8
93a -7.3219 106a 0.1886 4.75
93a -7.3219 108a 0.4987 1.15
93a -7.3219 109a 0.5856 2.56
94a -7.1550 105a 0.1317 1.58
94a -7.1550 106a 0.1886 3.5
94a -7.1550 108a 0.4987 1.75
94a -7.1550 109a 0.5856 22.52
95a -7.1335 107a 0.3878 5.55
95a -7.1335 109a 0.5856 2.92

86 singlet∆E (eV): 7.05Osc. strength : 4.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.5384 102a -0.7772 2.14
92a -7.5155 104a -0.0779 2.91
92a -7.5155 105a 0.1317 32.41
92a -7.5155 106a 0.1886 1.87
92a -7.5155 107a 0.3878 2.89
93a -7.3219 105a 0.1317 5.3
94a -7.1550 107a 0.3878 1.34
94a -7.1550 109a 0.5856 1.14
95a -7.1335 107a 0.3878 3.48
95a -7.1335 108a 0.4987 1.96

87 singlet∆E (eV): 7.08Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.3802 100a -1.6204 3.64
88a -9.3802 101a -1.5475 34.58
89a -9.2996 100a -1.6204 1.72
89a -9.2996 101a -1.5475 3.1
94a -7.1550 109a 0.5856 2.31
95a -7.1335 105a 0.1317 1.54
95a -7.1335 108a 0.4987 18.34
95a -7.1335 109a 0.5856 10.24
95a -7.1335 115a 1.0119 2.51
96a -7.1089 109a 0.5856 1.88

88 singlet∆E (eV): 7.08Osc. strength : 3.62E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.3802 100a -1.6204 4.54
88a -9.3802 101a -1.5475 41.65
89a -9.2996 100a -1.6204 1.92
89a -9.2996 101a -1.5475 4.5
94a -7.1550 109a 0.5856 1.18
95a -7.1335 105a 0.1317 1.28
95a -7.1335 108a 0.4987 15.93
95a -7.1335 109a 0.5856 12.98
95a -7.1335 110a 0.6196 2.08
95a -7.1335 115a 1.0119 2.5

89 singlet∆E (eV): 7.09Osc. strength : 7.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.3802 101a -1.5475 1.84
92a -7.5155 102a -0.7772 1.06
93a -7.3219 107a 0.3878 3.76
93a -7.3219 108a 0.4987 4.5
93a -7.3219 109a 0.5856 2.25
94a -7.1550 108a 0.4987 2.41
95a -7.1335 109a 0.5856 10.31
95a -7.1335 110a 0.6196 6.31
96a -7.1089 107a 0.3878 1.91
96a -7.1089 108a 0.4987 5.53

90 singlet∆E (eV): 7.10Osc. strength : 3.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 105a 0.1317 2.17
94a -7.1550 104a -0.0779 1.09
94a -7.1550 105a 0.1317 3.58
94a -7.1550 107a 0.3878 34.32
94a -7.1550 108a 0.4987 24.68
94a -7.1550 109a 0.5856 5.93
94a -7.1550 110a 0.6196 12.34
94a -7.1550 114a 0.9189 1.13
95a -7.1335 107a 0.3878 1.15
96a -7.1089 107a 0.3878 1.18

91 singlet∆E (eV): 7.13Osc. strength : 2.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.9860 102a -0.7772 1.74
90a -8.7268 102a -0.7772 80.91
91a -8.5384 102a -0.7772 1.75
93a -7.3219 108a 0.4987 1.31
96a -7.1089 108a 0.4987 1.71
97a -7.0259 111a 0.7555 1

92 singlet∆E (eV): 7.15Osc. strength : 3.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 105a 0.1317 4.13
92a -7.5155 106a 0.1886 1.29
92a -7.5155 107a 0.3878 1.18
93a -7.3219 105a 0.1317 2.88
93a -7.3219 107a 0.3878 22.67
93a -7.3219 108a 0.4987 1.33
94a -7.1550 107a 0.3878 2.2
95a -7.1335 107a 0.3878 1.16
96a -7.1089 107a 0.3878 11.9
96a -7.1089 110a 0.6196 7.96

93 singlet∆E (eV): 7.16Osc. strength : 1.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.1550 105a 0.1317 1.33
94a -7.1550 107a 0.3878 46.26
94a -7.1550 108a 0.4987 12.5
94a -7.1550 109a 0.5856 5.98
94a -7.1550 110a 0.6196 4.44
94a -7.1550 111a 0.7555 2.42
94a -7.1550 112a 0.7896 2.58
94a -7.1550 113a 0.8432 1.89
95a -7.1335 107a 0.3878 1.25
96a -7.1089 107a 0.3878 4.5

94 singlet∆E (eV): 7.16Osc. strength : 2.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7268 102a -0.7772 8.47
92a -7.5155 106a 0.1886 2.71
92a -7.5155 108a 0.4987 1.05
93a -7.3219 105a 0.1317 1.71
93a -7.3219 107a 0.3878 2.34
93a -7.3219 108a 0.4987 11.09
93a -7.3219 109a 0.5856 5.17
93a -7.3219 110a 0.6196 5.02
93a -7.3219 113a 0.8432 1.56
94a -7.1550 107a 0.3878 2.94

95 singlet∆E (eV): 7.18Osc. strength : 6.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.9860 99a -2.0112 2.49
91a -8.5384 102a -0.7772 1.23
92a -7.5155 102a -0.7772 1.12
92a -7.5155 106a 0.1886 3.13
93a -7.3219 106a 0.1886 3.67
93a -7.3219 107a 0.3878 3.39
93a -7.3219 108a 0.4987 1.44
93a -7.3219 109a 0.5856 2.14
93a -7.3219 110a 0.6196 2.65
93a -7.3219 111a 0.7555 1.3

96 singlet∆E (eV): 7.19Osc. strength : 2.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 107a 0.3878 2.23
93a -7.3219 107a 0.3878 2.62
93a -7.3219 108a 0.4987 2.06
93a -7.3219 109a 0.5856 17.6
93a -7.3219 110a 0.6196 1.14
94a -7.1550 110a 0.6196 1.02
96a -7.1089 107a 0.3878 1.14
96a -7.1089 111a 0.7555 14.83
96a -7.1089 113a 0.8432 14.5
96a -7.1089 116a 1.0663 3.32

97 singlet∆E (eV): 7.22Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 108a 0.4987 2.5
93a -7.3219 107a 0.3878 2.61
93a -7.3219 108a 0.4987 5.88
93a -7.3219 109a 0.5856 8.64
94a -7.1550 109a 0.5856 1.29
94a -7.1550 110a 0.6196 5.48
94a -7.1550 111a 0.7555 4.69
94a -7.1550 113a 0.8432 8.97
94a -7.1550 114a 0.9189 2.81
94a -7.1550 115a 1.0119 2.03

98 singlet∆E (eV): 7.23Osc. strength : 5.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.9860 99a -2.0112 90.29
93a -7.3219 109a 0.5856 1.03
96a -7.1089 110a 0.6196 1.09

99 singlet∆E (eV): 7.24Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.9860 99a -2.0112 1.25
92a -7.5155 107a 0.3878 3.34
92a -7.5155 108a 0.4987 4.9
92a -7.5155 109a 0.5856 3.03
93a -7.3219 108a 0.4987 14.74
93a -7.3219 114a 0.9189 1.9
94a -7.1550 107a 0.3878 1.12
94a -7.1550 108a 0.4987 1.79
94a -7.1550 110a 0.6196 9.26
94a -7.1550 111a 0.7555 8.49

100 singlet∆E (eV): 7.26Osc. strength : 8.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3219 108a 0.4987 1.34
93a -7.3219 109a 0.5856 1.01
94a -7.1550 106a 0.1886 1.12
94a -7.1550 108a 0.4987 5.04
94a -7.1550 109a 0.5856 1.14
94a -7.1550 114a 0.9189 1.62
95a -7.1335 108a 0.4987 3.8
95a -7.1335 109a 0.5856 18.78
95a -7.1335 110a 0.6196 30.54
95a -7.1335 114a 0.9189 20.34

101 singlet∆E (eV): 7.26Osc. strength : 3.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 107a 0.3878 3.26
92a -7.5155 108a 0.4987 2.82
92a -7.5155 109a 0.5856 4.31
93a -7.3219 107a 0.3878 3.84
93a -7.3219 109a 0.5856 1.84
93a -7.3219 110a 0.6196 2.49
93a -7.3219 113a 0.8432 1.36
94a -7.1550 106a 0.1886 2.33
94a -7.1550 108a 0.4987 9.48
94a -7.1550 109a 0.5856 1.24

102 singlet∆E (eV): 7.26Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 107a 0.3878 2.77
92a -7.5155 108a 0.4987 1.79
93a -7.3219 107a 0.3878 8.68
93a -7.3219 108a 0.4987 6.63
93a -7.3219 110a 0.6196 3.37
93a -7.3219 113a 0.8432 1.6
94a -7.1550 106a 0.1886 1.99
94a -7.1550 108a 0.4987 5.39
94a -7.1550 110a 0.6196 7.02
94a -7.1550 111a 0.7555 6.32

103 singlet∆E (eV): 7.28Osc. strength : 6.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 108a 0.4987 2.8
92a -7.5155 109a 0.5856 1.95
92a -7.5155 111a 0.7555 1.05
93a -7.3219 108a 0.4987 9.69
93a -7.3219 109a 0.5856 12.33
93a -7.3219 110a 0.6196 6.03
94a -7.1550 108a 0.4987 3.95
94a -7.1550 110a 0.6196 9.74
94a -7.1550 113a 0.8432 1.04
95a -7.1335 110a 0.6196 1.57

104 singlet∆E (eV): 7.30Osc. strength : 3.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 108a 0.4987 20.08
92a -7.5155 109a 0.5856 7.48
92a -7.5155 116a 1.0663 1.2
93a -7.3219 107a 0.3878 3.19
93a -7.3219 108a 0.4987 3.68
93a -7.3219 110a 0.6196 16.87
93a -7.3219 115a 1.0119 1
93a -7.3219 116a 1.0663 1.65
94a -7.1550 108a 0.4987 2.17
94a -7.1550 111a 0.7555 1.84

105 singlet∆E (eV): 7.31Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 104a -0.0779 1.33
92a -7.5155 107a 0.3878 8.95
92a -7.5155 108a 0.4987 3.67
92a -7.5155 109a 0.5856 1.3
92a -7.5155 110a 0.6196 2.13
93a -7.3219 107a 0.3878 3.55
93a -7.3219 110a 0.6196 18.14
93a -7.3219 113a 0.8432 1.92
96a -7.1089 111a 0.7555 2.26
96a -7.1089 114a 0.9189 5.35

106 singlet∆E (eV): 7.34Osc. strength : 2.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.5384 103a -0.3524 6.78
92a -7.5155 107a 0.3878 2.25
92a -7.5155 108a 0.4987 4.78
92a -7.5155 110a 0.6196 4.93
93a -7.3219 108a 0.4987 3.56
93a -7.3219 109a 0.5856 2.68
93a -7.3219 110a 0.6196 9.38
93a -7.3219 116a 1.0663 3.08
96a -7.1089 109a 0.5856 1.21
96a -7.1089 111a 0.7555 7.2

107 singlet∆E (eV): 7.35Osc. strength : 4.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7268 104a -0.0779 1.19
91a -8.5384 103a -0.3524 36.93
94a -7.1550 110a 0.6196 1.32
94a -7.1550 114a 0.9189 1.53
95a -7.1335 107a 0.3878 2.46
95a -7.1335 109a 0.5856 3.1
95a -7.1335 110a 0.6196 9.01
95a -7.1335 111a 0.7555 1.55
95a -7.1335 113a 0.8432 3.2
95a -7.1335 114a 0.9189 17.45

108 singlet∆E (eV): 7.36Osc. strength : 3.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7268 104a -0.0779 1.39
91a -8.5384 103a -0.3524 40.81
92a -7.5155 110a 0.6196 1.15
95a -7.1335 107a 0.3878 2.14
95a -7.1335 109a 0.5856 2.69
95a -7.1335 110a 0.6196 7
95a -7.1335 113a 0.8432 2.22
95a -7.1335 114a 0.9189 18.52
96a -7.1089 115a 1.0119 1.72
97a -7.0259 116a 1.0663 1.15

109 singlet∆E (eV): 7.39Osc. strength : 8.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 108a 0.4987 1.05
92a -7.5155 110a 0.6196 2.25
92a -7.5155 114a 0.9189 1.51
93a -7.3219 109a 0.5856 2.99
93a -7.3219 110a 0.6196 1.18
93a -7.3219 114a 0.9189 4.07
94a -7.1550 111a 0.7555 1.56
95a -7.1335 114a 0.9189 1.45
96a -7.1089 111a 0.7555 6.32
96a -7.1089 112a 0.7896 6.78

110 singlet∆E (eV): 7.40Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 108a 0.4987 1.72
92a -7.5155 110a 0.6196 7.47
94a -7.1550 106a 0.1886 1.29
94a -7.1550 110a 0.6196 4.63
94a -7.1550 111a 0.7555 8.96
94a -7.1550 114a 0.9189 23.5
94a -7.1550 115a 1.0119 8.98
94a -7.1550 120a 1.5095 1.99
94a -7.1550 122a 1.6558 1.63
96a -7.1089 111a 0.7555 3.55

111 singlet∆E (eV): 7.41Osc. strength : 2.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.4386 98a -2.2478 1.35
92a -7.5155 107a 0.3878 3.19
92a -7.5155 108a 0.4987 3.34
92a -7.5155 109a 0.5856 20.31
92a -7.5155 110a 0.6196 1.44
92a -7.5155 111a 0.7555 2.23
92a -7.5155 113a 0.8432 2.96
92a -7.5155 117a 1.1686 1.63
93a -7.3219 110a 0.6196 6.86
93a -7.3219 111a 0.7555 8.17

112 singlet∆E (eV): 7.42Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.4386 98a -2.2478 2.23
92a -7.5155 108a 0.4987 1.09
92a -7.5155 109a 0.5856 1.98
92a -7.5155 110a 0.6196 2.68
93a -7.3219 109a 0.5856 1.2
94a -7.1550 110a 0.6196 1.04
94a -7.1550 111a 0.7555 1.46
94a -7.1550 114a 0.9189 9.01
94a -7.1550 115a 1.0119 2.01
95a -7.1335 114a 0.9189 1.13

113 singlet∆E (eV): 7.42Osc. strength : 6.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.1060 98a -2.2478 1.9
85a -10.5913 99a -2.0112 2.23
86a -10.4386 98a -2.2478 67.02
86a -10.4386 99a -2.0112 4.37
96a -7.1089 111a 0.7555 1.21
96a -7.1089 118a 1.2725 2.99
97a -7.0259 117a 1.1686 1.14

114 singlet∆E (eV): 7.44Osc. strength : 2.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 108a 0.4987 4.23
92a -7.5155 109a 0.5856 1.27
92a -7.5155 110a 0.6196 34.82
92a -7.5155 115a 1.0119 1.85
93a -7.3219 109a 0.5856 2.67
94a -7.1550 110a 0.6196 1.16
94a -7.1550 111a 0.7555 1.08
94a -7.1550 112a 0.7896 1.23
94a -7.1550 114a 0.9189 4.67
94a -7.1550 115a 1.0119 1.74

115 singlet∆E (eV): 7.45Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.4386 98a -2.2478 2.63
90a -8.7268 103a -0.3524 1.38
92a -7.5155 108a 0.4987 2.06
92a -7.5155 109a 0.5856 6.93
92a -7.5155 113a 0.8432 1.18
93a -7.3219 109a 0.5856 1.82
93a -7.3219 113a 0.8432 4.25
93a -7.3219 114a 0.9189 3.55
95a -7.1335 111a 0.7555 1.61
95a -7.1335 114a 0.9189 1.07

116 singlet∆E (eV): 7.47Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.4386 98a -2.2478 1.1
92a -7.5155 108a 0.4987 1.79
92a -7.5155 109a 0.5856 3.24
92a -7.5155 110a 0.6196 5.99
93a -7.3219 108a 0.4987 1.29
93a -7.3219 110a 0.6196 1.85
93a -7.3219 111a 0.7555 3.58
93a -7.3219 113a 0.8432 4.35
93a -7.3219 118a 1.2725 1.53
94a -7.1550 115a 1.0119 1.03

117 singlet∆E (eV): 7.47Osc. strength : 4.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7268 103a -0.3524 3
93a -7.3219 111a 0.7555 2.17
94a -7.1550 114a 0.9189 1.21
94a -7.1550 115a 1.0119 1.74
95a -7.1335 109a 0.5856 7.47
95a -7.1335 111a 0.7555 3.34
95a -7.1335 112a 0.7896 8.09
95a -7.1335 113a 0.8432 4.89
95a -7.1335 114a 0.9189 6.57
95a -7.1335 115a 1.0119 28.94

118 singlet∆E (eV): 7.49Osc. strength : 3.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 108a 0.4987 1.74
92a -7.5155 109a 0.5856 1.26
92a -7.5155 110a 0.6196 4.11
93a -7.3219 111a 0.7555 7.1
93a -7.3219 113a 0.8432 4.11
93a -7.3219 115a 1.0119 1.56
93a -7.3219 116a 1.0663 3.27
95a -7.1335 111a 0.7555 2.7
95a -7.1335 113a 0.8432 12.49
95a -7.1335 114a 0.9189 1.06

119 singlet∆E (eV): 7.49Osc. strength : 2.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7268 103a -0.3524 51.34
91a -8.5384 104a -0.0779 8.31
91a -8.5384 105a 0.1317 2.68
92a -7.5155 110a 0.6196 1.56
95a -7.1335 113a 0.8432 1.16
95a -7.1335 115a 1.0119 1.08
96a -7.1089 118a 1.2725 3.6
97a -7.0259 115a 1.0119 3.26
97a -7.0259 116a 1.0663 1.11
97a -7.0259 117a 1.1686 1.91

120 singlet∆E (eV): 7.49Osc. strength : 9.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.4386 98a -2.2478 1.07
90a -8.7268 103a -0.3524 2.86
92a -7.5155 108a 0.4987 1.38
92a -7.5155 109a 0.5856 2.33
92a -7.5155 110a 0.6196 1.44
93a -7.3219 111a 0.7555 3.11
93a -7.3219 113a 0.8432 3.12
93a -7.3219 116a 1.0663 2.12
94a -7.1550 111a 0.7555 1.58
94a -7.1550 113a 0.8432 2.98

121 singlet∆E (eV): 7.50Osc. strength : 6.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7268 103a -0.3524 8.62
91a -8.5384 104a -0.0779 1.25
92a -7.5155 108a 0.4987 2.12
92a -7.5155 109a 0.5856 3.17
93a -7.3219 109a 0.5856 3.21
93a -7.3219 110a 0.6196 2.42
93a -7.3219 111a 0.7555 1.61
93a -7.3219 113a 0.8432 2.42
93a -7.3219 114a 0.9189 4.79
95a -7.1335 113a 0.8432 2.06

122 singlet∆E (eV): 7.53Osc. strength : 3.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.4386 98a -2.2478 1.46
92a -7.5155 108a 0.4987 2.38
92a -7.5155 109a 0.5856 3.43
92a -7.5155 110a 0.6196 1.74
93a -7.3219 109a 0.5856 2.71
93a -7.3219 111a 0.7555 1.88
93a -7.3219 113a 0.8432 1.6
93a -7.3219 117a 1.1686 2.4
96a -7.1089 111a 0.7555 1.62
96a -7.1089 113a 0.8432 2.23

123 singlet∆E (eV): 7.54Osc. strength : 6.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.5913 98a -2.2478 3.19
86a -10.4386 99a -2.0112 2.18
90a -8.7268 103a -0.3524 2.13
92a -7.5155 109a 0.5856 1.65
92a -7.5155 110a 0.6196 4.28
92a -7.5155 111a 0.7555 1.4
92a -7.5155 113a 0.8432 2.26
92a -7.5155 114a 0.9189 1.26
93a -7.3219 109a 0.5856 1.48
93a -7.3219 111a 0.7555 6.15

124 singlet∆E (eV): 7.57Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.5913 98a -2.2478 16.79
85a -10.5913 99a -2.0112 2.48
86a -10.4386 98a -2.2478 1.13
86a -10.4386 99a -2.0112 4.62
92a -7.5155 111a 0.7555 1.24
92a -7.5155 113a 0.8432 2.78
93a -7.3219 108a 0.4987 1.89
93a -7.3219 112a 0.7896 4.44
93a -7.3219 114a 0.9189 4.48
93a -7.3219 116a 1.0663 2.11

125 singlet∆E (eV): 7.57Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.5913 98a -2.2478 19.27
86a -10.4386 99a -2.0112 12.88
93a -7.3219 111a 0.7555 2.52
93a -7.3219 114a 0.9189 1.08
94a -7.1550 111a 0.7555 12.54
94a -7.1550 113a 0.8432 15.01
94a -7.1550 114a 0.9189 2.37
94a -7.1550 116a 1.0663 5.53
94a -7.1550 117a 1.1686 4.67
96a -7.1089 113a 0.8432 1.57

126 singlet∆E (eV): 7.58Osc. strength : 8.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.5913 98a -2.2478 5.78
86a -10.4386 99a -2.0112 7.65
93a -7.3219 112a 0.7896 2.39
93a -7.3219 114a 0.9189 2.27
94a -7.1550 111a 0.7555 8.79
94a -7.1550 112a 0.7896 1.14
94a -7.1550 113a 0.8432 4.98
94a -7.1550 114a 0.9189 2.34
94a -7.1550 116a 1.0663 1.23
94a -7.1550 117a 1.1686 1

127 singlet∆E (eV): 7.58Osc. strength : 3.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.5913 98a -2.2478 3.64
86a -10.4386 99a -2.0112 6.16
93a -7.3219 112a 0.7896 1.52
93a -7.3219 114a 0.9189 3.68
94a -7.1550 111a 0.7555 5.43
94a -7.1550 112a 0.7896 5.13
94a -7.1550 113a 0.8432 5.25
94a -7.1550 114a 0.9189 4.08
94a -7.1550 117a 1.1686 1.15
95a -7.1335 108a 0.4987 1.12

128 singlet∆E (eV): 7.59Osc. strength : 7.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 107a 0.3878 3.46
92a -7.5155 108a 0.4987 4.57
92a -7.5155 110a 0.6196 1.16
92a -7.5155 111a 0.7555 7.01
92a -7.5155 113a 0.8432 4.67
92a -7.5155 114a 0.9189 1.02
92a -7.5155 115a 1.0119 1.32
92a -7.5155 116a 1.0663 3.84
93a -7.3219 111a 0.7555 13.85
93a -7.3219 112a 0.7896 7.79

129 singlet∆E (eV): 7.61Osc. strength : 5.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.4386 99a -2.0112 8.11
92a -7.5155 107a 0.3878 1.61
92a -7.5155 115a 1.0119 1.82
92a -7.5155 116a 1.0663 1.47
93a -7.3219 109a 0.5856 1.29
93a -7.3219 112a 0.7896 4.48
93a -7.3219 113a 0.8432 3.96
93a -7.3219 114a 0.9189 21.3
94a -7.1550 109a 0.5856 2.19
94a -7.1550 111a 0.7555 1.35

130 singlet∆E (eV): 7.62Osc. strength : 7.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.4386 99a -2.0112 3.47
87a -9.9860 100a -1.6204 1.29
92a -7.5155 113a 0.8432 1.64
93a -7.3219 111a 0.7555 2.38
93a -7.3219 112a 0.7896 7.28
93a -7.3219 113a 0.8432 4.97
93a -7.3219 114a 0.9189 8.34
94a -7.1550 109a 0.5856 2.56
94a -7.1550 111a 0.7555 3.21
94a -7.1550 114a 0.9189 5.47

131 singlet∆E (eV): 7.63Osc. strength : 3.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 108a 0.4987 1.34
92a -7.5155 111a 0.7555 7.29
92a -7.5155 113a 0.8432 7.94
92a -7.5155 116a 1.0663 1.96
93a -7.3219 111a 0.7555 6.33
93a -7.3219 112a 0.7896 33.24
93a -7.3219 114a 0.9189 1.97
94a -7.1550 114a 0.9189 1.3
94a -7.1550 115a 1.0119 2.02
94a -7.1550 116a 1.0663 3.36

132 singlet∆E (eV): 7.64Osc. strength : 4.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.0262 98a -2.2478 1.02
85a -10.5913 98a -2.2478 9.92
85a -10.5913 99a -2.0112 1.23
86a -10.4386 99a -2.0112 12.07
92a -7.5155 109a 0.5856 7.44
92a -7.5155 111a 0.7555 6.82
92a -7.5155 113a 0.8432 8.43
92a -7.5155 115a 1.0119 2.09
93a -7.3219 111a 0.7555 2.69
93a -7.3219 112a 0.7896 1.64

133 singlet∆E (eV): 7.65Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.9860 102a -0.7772 2.08
92a -7.5155 109a 0.5856 3.71
92a -7.5155 111a 0.7555 1.85
92a -7.5155 116a 1.0663 1.99
93a -7.3219 111a 0.7555 3.59
93a -7.3219 112a 0.7896 1.59
93a -7.3219 113a 0.8432 3.37
93a -7.3219 114a 0.9189 5.79
93a -7.3219 116a 1.0663 3
94a -7.1550 108a 0.4987 1.03

134 singlet∆E (eV): 7.66Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.0262 98a -2.2478 1.41
85a -10.5913 98a -2.2478 11.54
86a -10.4386 99a -2.0112 15.14
87a -9.9860 102a -0.7772 3.28
92a -7.5155 109a 0.5856 3.84
92a -7.5155 111a 0.7555 3.3
92a -7.5155 115a 1.0119 4.97
92a -7.5155 116a 1.0663 4.86
93a -7.3219 113a 0.8432 2
93a -7.3219 116a 1.0663 5.2

135 singlet∆E (eV): 7.67Osc. strength : 7.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.5913 98a -2.2478 1.53
86a -10.4386 99a -2.0112 2.54
92a -7.5155 109a 0.5856 2.6
92a -7.5155 116a 1.0663 1.07
93a -7.3219 111a 0.7555 3.45
93a -7.3219 113a 0.8432 4.8
93a -7.3219 114a 0.9189 3.53
93a -7.3219 115a 1.0119 5.16
93a -7.3219 116a 1.0663 1.31
94a -7.1550 113a 0.8432 1.13

136 singlet∆E (eV): 7.67Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.5913 98a -2.2478 3.56
85a -10.5913 100a -1.6204 1.79
86a -10.4386 99a -2.0112 3.06
87a -9.9860 100a -1.6204 16.21
88a -9.3802 102a -0.7772 25.25
89a -9.2996 102a -0.7772 15.3
93a -7.3219 113a 0.8432 1.44
93a -7.3219 114a 0.9189 1.26
94a -7.1550 111a 0.7555 1.07
94a -7.1550 115a 1.0119 3.6

137 singlet∆E (eV): 7.68Osc. strength : 5.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.9860 100a -1.6204 1.2
88a -9.3802 102a -0.7772 7.35
89a -9.2996 102a -0.7772 5.41
92a -7.5155 111a 0.7555 1.16
93a -7.3219 111a 0.7555 1.76
93a -7.3219 113a 0.8432 1.18
93a -7.3219 114a 0.9189 4.52
93a -7.3219 115a 1.0119 6.01
93a -7.3219 116a 1.0663 1.78
94a -7.1550 111a 0.7555 1.06

138 singlet∆E (eV): 7.69Osc. strength : 2.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.5913 98a -2.2478 1.27
86a -10.4386 99a -2.0112 1.08
87a -9.9860 100a -1.6204 2.66
88a -9.3802 102a -0.7772 15.56
89a -9.2996 102a -0.7772 7.16
93a -7.3219 115a 1.0119 3.69
93a -7.3219 117a 1.1686 1.51
94a -7.1550 116a 1.0663 1.6
95a -7.1335 115a 1.0119 2.96
95a -7.1335 116a 1.0663 3.98

139 singlet∆E (eV): 7.70Osc. strength : 2.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.5913 99a -2.0112 2.66
85a -10.5913 102a -0.7772 1.01
87a -9.9860 100a -1.6204 4.97
87a -9.9860 102a -0.7772 34.15
89a -9.2996 102a -0.7772 4.74
92a -7.5155 106a 0.1886 1.04
92a -7.5155 107a 0.3878 2.2
92a -7.5155 109a 0.5856 1.25
92a -7.5155 110a 0.6196 1.42
92a -7.5155 111a 0.7555 1.07

140 singlet∆E (eV): 7.72Osc. strength : 4.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.5913 99a -2.0112 5.31
87a -9.9860 100a -1.6204 34.47
87a -9.9860 102a -0.7772 3.94
88a -9.3802 102a -0.7772 6.77
89a -9.2996 102a -0.7772 5.04
91a -8.5384 104a -0.0779 3.1
92a -7.5155 107a 0.3878 1.08
92a -7.5155 114a 0.9189 1.79
92a -7.5155 115a 1.0119 1.3
94a -7.1550 115a 1.0119 3.1

141 singlet∆E (eV): 7.73Osc. strength : 5.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.5913 99a -2.0112 2.83
87a -9.9860 100a -1.6204 3.25
87a -9.9860 102a -0.7772 4.02
89a -9.2996 102a -0.7772 2.65
91a -8.5384 104a -0.0779 5.29
92a -7.5155 116a 1.0663 2.58
93a -7.3219 115a 1.0119 21.28
93a -7.3219 116a 1.0663 12.64
93a -7.3219 117a 1.1686 1.61
96a -7.1089 118a 1.2725 2.79

142 singlet∆E (eV): 7.74Osc. strength : 1.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.0262 98a -2.2478 1.95
85a -10.5913 99a -2.0112 11.86
85a -10.5913 101a -1.5475 1.19
86a -10.4386 100a -1.6204 2.72
86a -10.4386 101a -1.5475 3.93
87a -9.9860 100a -1.6204 6.5
87a -9.9860 101a -1.5475 1.61
90a -8.7268 103a -0.3524 4.44
91a -8.5384 104a -0.0779 27.67
91a -8.5384 105a 0.1317 1.13

143 singlet∆E (eV): 7.75Osc. strength : 6.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.9860 100a -1.6204 1.14
90a -8.7268 103a -0.3524 2.37
91a -8.5384 104a -0.0779 13.55
92a -7.5155 110a 0.6196 1.07
92a -7.5155 111a 0.7555 1.17
92a -7.5155 113a 0.8432 2.87
93a -7.3219 113a 0.8432 5.46
93a -7.3219 114a 0.9189 1.72
93a -7.3219 115a 1.0119 11.11
93a -7.3219 116a 1.0663 2.44

144 singlet∆E (eV): 7.76Osc. strength : 2.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.5913 99a -2.0112 3.32
87a -9.9860 100a -1.6204 12.9
91a -8.5384 104a -0.0779 4.93
92a -7.5155 108a 0.4987 1.21
92a -7.5155 111a 0.7555 2.33
93a -7.3219 117a 1.1686 3
94a -7.1550 109a 0.5856 1.26
94a -7.1550 114a 0.9189 1.03
94a -7.1550 115a 1.0119 4.71
94a -7.1550 116a 1.0663 14.32

145 singlet∆E (eV): 7.78Osc. strength : 5.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.5913 98a -2.2478 2.03
85a -10.5913 99a -2.0112 26.55
86a -10.4386 100a -1.6204 1.45
87a -9.9860 100a -1.6204 2.24
87a -9.9860 101a -1.5475 1.66
90a -8.7268 104a -0.0779 1.34
91a -8.5384 104a -0.0779 8.27
92a -7.5155 115a 1.0119 1.07
94a -7.1550 115a 1.0119 5.31
94a -7.1550 116a 1.0663 10.2

146 singlet∆E (eV): 7.78Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.3802 102a -0.7772 1.18
89a -9.2996 102a -0.7772 2.42
92a -7.5155 111a 0.7555 1.33
92a -7.5155 113a 0.8432 2.18
92a -7.5155 114a 0.9189 9.76
94a -7.1550 117a 1.1686 1.71
95a -7.1335 113a 0.8432 4.35
95a -7.1335 115a 1.0119 10.52
95a -7.1335 117a 1.1686 22.1
95a -7.1335 118a 1.2725 10.53

147 singlet∆E (eV): 7.79Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.0262 98a -2.2478 1.05
85a -10.5913 99a -2.0112 5.88
87a -9.9860 102a -0.7772 1.59
90a -8.7268 104a -0.0779 1.27
91a -8.5384 104a -0.0779 3.45
91a -8.5384 105a 0.1317 1.06
92a -7.5155 110a 0.6196 1.64
92a -7.5155 112a 0.7896 5.3
92a -7.5155 114a 0.9189 2.84
92a -7.5155 115a 1.0119 4.02

148 singlet∆E (eV): 7.80Osc. strength : 1.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.5913 99a -2.0112 3.66
87a -9.9860 102a -0.7772 2.29
88a -9.3802 102a -0.7772 3.19
89a -9.2996 102a -0.7772 12.04
92a -7.5155 111a 0.7555 2.68
92a -7.5155 113a 0.8432 6.37
92a -7.5155 114a 0.9189 21.15
92a -7.5155 116a 1.0663 5.7
92a -7.5155 118a 1.2725 1.27
93a -7.3219 118a 1.2725 2.59

149 singlet∆E (eV): 7.81Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.5913 99a -2.0112 2.29
87a -9.9860 100a -1.6204 2.27
87a -9.9860 101a -1.5475 3.2
88a -9.3802 102a -0.7772 7.96
89a -9.2996 102a -0.7772 17.35
92a -7.5155 108a 0.4987 1.2
92a -7.5155 111a 0.7555 10.99
92a -7.5155 112a 0.7896 4.43
92a -7.5155 113a 0.8432 3.18
92a -7.5155 116a 1.0663 1.45

150 singlet∆E (eV): 7.82Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.1550 119a 1.4431 1.56
94a -7.1550 120a 1.5095 1.65
94a -7.1550 121a 1.6041 1.21
95a -7.1335 113a 0.8432 1.59
95a -7.1335 115a 1.0119 3.15
95a -7.1335 116a 1.0663 1.78
95a -7.1335 119a 1.4431 27.02
95a -7.1335 120a 1.5095 10.09
95a -7.1335 121a 1.6041 16.7
95a -7.1335 122a 1.6558 1.29

151 singlet∆E (eV): 7.84Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.0262 98a -2.2478 1.01
85a -10.5913 99a -2.0112 3.24
87a -9.9860 101a -1.5475 1.76
88a -9.3802 102a -0.7772 8.24
89a -9.2996 102a -0.7772 6.47
92a -7.5155 111a 0.7555 6.49
92a -7.5155 113a 0.8432 2.56
92a -7.5155 114a 0.9189 1.71
92a -7.5155 118a 1.2725 4.18
93a -7.3219 114a 0.9189 1.15

152 singlet∆E (eV): 7.85Osc. strength : 2.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.0262 98a -2.2478 2.57
85a -10.5913 99a -2.0112 2.88
86a -10.4386 101a -1.5475 1.12
87a -9.9860 101a -1.5475 64.79
92a -7.5155 111a 0.7555 5.82
92a -7.5155 113a 0.8432 2.11
92a -7.5155 114a 0.9189 1.73
92a -7.5155 115a 1.0119 1.32
92a -7.5155 118a 1.2725 1.01
97a -7.0259 119a 1.4431 2.24

153 singlet∆E (eV): 7.85Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.0262 98a -2.2478 7.69
85a -10.5913 99a -2.0112 1.33
87a -9.9860 102a -0.7772 7.28
88a -9.3802 102a -0.7772 9.55
89a -9.2996 102a -0.7772 11.62
92a -7.5155 112a 0.7896 12.44
92a -7.5155 113a 0.8432 1.85
92a -7.5155 114a 0.9189 3.16
92a -7.5155 115a 1.0119 3.24
92a -7.5155 116a 1.0663 3.52

154 singlet∆E (eV): 7.85Osc. strength : 3.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.0262 98a -2.2478 1.85
85a -10.5913 99a -2.0112 1.28
87a -9.9860 101a -1.5475 15.21
87a -9.9860 102a -0.7772 3.5
89a -9.2996 102a -0.7772 1.54
92a -7.5155 111a 0.7555 2.39
92a -7.5155 112a 0.7896 3.92
92a -7.5155 114a 0.9189 2.14
92a -7.5155 115a 1.0119 1.43
92a -7.5155 117a 1.1686 1.1

155 singlet∆E (eV): 7.86Osc. strength : 6.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.0262 98a -2.2478 5.37
87a -9.9860 102a -0.7772 3.36
90a -8.7268 104a -0.0779 1.16
92a -7.5155 111a 0.7555 3.83
92a -7.5155 112a 0.7896 24.71
92a -7.5155 114a 0.9189 7.34
93a -7.3219 117a 1.1686 3.17
93a -7.3219 118a 1.2725 1.92
94a -7.1550 114a 0.9189 2.37
94a -7.1550 117a 1.1686 5.16

156 singlet∆E (eV): 7.87Osc. strength : 7.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.3235 98a -2.2478 2.14
84a -11.0262 98a -2.2478 29.67
85a -10.5913 98a -2.2478 1.59
87a -9.9860 102a -0.7772 4.52
89a -9.2996 102a -0.7772 1.41
92a -7.5155 112a 0.7896 4.44
92a -7.5155 116a 1.0663 2.1
92a -7.5155 117a 1.1686 1.06
93a -7.3219 117a 1.1686 2.01
93a -7.3219 118a 1.2725 1.11

157 singlet∆E (eV): 7.87Osc. strength : 7.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.0262 98a -2.2478 7.75
87a -9.9860 102a -0.7772 4.95
90a -8.7268 104a -0.0779 2.54
92a -7.5155 112a 0.7896 20.23
92a -7.5155 115a 1.0119 1.69
93a -7.3219 117a 1.1686 6.35
93a -7.3219 118a 1.2725 3.79
94a -7.1550 114a 0.9189 1.94
94a -7.1550 117a 1.1686 7.59
94a -7.1550 118a 1.2725 9.94

158 singlet∆E (eV): 7.88Osc. strength : 6.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.0262 98a -2.2478 11.38
86a -10.4386 100a -1.6204 1.45
86a -10.4386 101a -1.5475 3.03
87a -9.9860 101a -1.5475 1.58
90a -8.7268 104a -0.0779 22.14
91a -8.5384 103a -0.3524 1.26
91a -8.5384 104a -0.0779 1.64
91a -8.5384 106a 0.1886 4.89
91a -8.5384 107a 0.3878 1.07
92a -7.5155 118a 1.2725 1.56

159 singlet∆E (eV): 7.89Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.0262 98a -2.2478 3.28
85a -10.5913 100a -1.6204 1.48
86a -10.4386 101a -1.5475 2.62
90a -8.7268 103a -0.3524 1.41
90a -8.7268 104a -0.0779 14.76
91a -8.5384 104a -0.0779 1.44
91a -8.5384 105a 0.1317 3.47
91a -8.5384 106a 0.1886 4.86
91a -8.5384 109a 0.5856 1.39
92a -7.5155 112a 0.7896 3.26

160 singlet∆E (eV): 7.90Osc. strength : 6.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.0262 98a -2.2478 2.63
86a -10.4386 100a -1.6204 1.6
87a -9.9860 101a -1.5475 2.04
87a -9.9860 102a -0.7772 1.08
90a -8.7268 104a -0.0779 6.48
92a -7.5155 111a 0.7555 7.7
92a -7.5155 113a 0.8432 10.9
92a -7.5155 114a 0.9189 7.26
92a -7.5155 115a 1.0119 1.56
92a -7.5155 116a 1.0663 1.14

161 singlet∆E (eV): 7.91Osc. strength : 5.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.1550 117a 1.1686 9.18
95a -7.1335 117a 1.1686 32.23
95a -7.1335 118a 1.2725 34.53
95a -7.1335 119a 1.4431 4.97
95a -7.1335 120a 1.5095 2.95
95a -7.1335 121a 1.6041 1.44
96a -7.1089 117a 1.1686 1.29
96a -7.1089 118a 1.2725 1.94

162 singlet∆E (eV): 7.91Osc. strength : 2.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7268 104a -0.0779 1.1
91a -8.5384 105a 0.1317 1.96
92a -7.5155 114a 0.9189 1.57
92a -7.5155 115a 1.0119 5.22
93a -7.3219 116a 1.0663 1.02
94a -7.1550 115a 1.0119 1.5
94a -7.1550 116a 1.0663 2.83
94a -7.1550 117a 1.1686 10.07
94a -7.1550 118a 1.2725 10.28
94a -7.1550 119a 1.4431 20.82

163 singlet∆E (eV): 7.92Osc. strength : 1.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.9860 102a -0.7772 2.09
90a -8.7268 103a -0.3524 1.01
90a -8.7268 104a -0.0779 8.66
90a -8.7268 105a 0.1317 3.92
90a -8.7268 106a 0.1886 1.02
91a -8.5384 105a 0.1317 16.92
92a -7.5155 114a 0.9189 1.49
92a -7.5155 115a 1.0119 11.05
92a -7.5155 116a 1.0663 7.18
92a -7.5155 117a 1.1686 1.44

164 singlet∆E (eV): 7.92Osc. strength : 3.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.0262 98a -2.2478 1.75
86a -10.4386 100a -1.6204 1.46
90a -8.7268 104a -0.0779 1.62
90a -8.7268 105a 0.1317 1.11
91a -8.5384 105a 0.1317 6.45
92a -7.5155 113a 0.8432 3.75
92a -7.5155 115a 1.0119 4.55
92a -7.5155 116a 1.0663 1.52
93a -7.3219 116a 1.0663 2.54
94a -7.1550 119a 1.4431 2.73

165 singlet∆E (eV): 7.93Osc. strength : 7.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.5155 115a 1.0119 1.76
92a -7.5155 116a 1.0663 1.57
92a -7.5155 118a 1.2725 1.5
94a -7.1550 118a 1.2725 2.74
95a -7.1335 114a 0.9189 3.28
95a -7.1335 116a 1.0663 3.56
95a -7.1335 117a 1.1686 2.86
95a -7.1335 118a 1.2725 20.94
95a -7.1335 119a 1.4431 5.44
95a -7.1335 121a 1.6041 24.32

166 singlet∆E (eV): 7.94Osc. strength : 4.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.1060 98a -2.2478 4.25
85a -10.5913 100a -1.6204 1.23
86a -10.4386 101a -1.5475 1.13
90a -8.7268 104a -0.0779 6.03
90a -8.7268 105a 0.1317 2.31
91a -8.5384 105a 0.1317 6.35
92a -7.5155 113a 0.8432 1.71
92a -7.5155 114a 0.9189 1.6
92a -7.5155 115a 1.0119 10.63
92a -7.5155 116a 1.0663 10.38

167 singlet∆E (eV): 7.96Osc. strength : 6.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7268 103a -0.3524 1.91
90a -8.7268 105a 0.1317 2.96
90a -8.7268 106a 0.1886 1.32
91a -8.5384 105a 0.1317 19.53
91a -8.5384 106a 0.1886 1.95
92a -7.5155 114a 0.9189 1.67
92a -7.5155 118a 1.2725 4.2
93a -7.3219 114a 0.9189 1.33
93a -7.3219 119a 1.4431 4.07
96a -7.1089 119a 1.4431 11.48

168 singlet∆E (eV): 7.97Osc. strength : 1.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.1060 98a -2.2478 53.43
83a -11.1060 99a -2.0112 1.21
86a -10.4386 98a -2.2478 1.43
86a -10.4386 101a -1.5475 1.05
91a -8.5384 105a 0.1317 1.5
92a -7.5155 113a 0.8432 1.15
92a -7.5155 115a 1.0119 5.22
92a -7.5155 116a 1.0663 7.05
92a -7.5155 117a 1.1686 3.8
96a -7.1089 122a 1.6558 1.61

169 singlet∆E (eV): 7.98Osc. strength : 7.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.1060 98a -2.2478 6.08
85a -10.5913 100a -1.6204 2
90a -8.7268 104a -0.0779 2.44
91a -8.5384 106a 0.1886 1.57
92a -7.5155 116a 1.0663 1.19
92a -7.5155 117a 1.1686 4.22
93a -7.3219 113a 0.8432 1.83
93a -7.3219 118a 1.2725 2.88
96a -7.1089 120a 1.5095 11.91
96a -7.1089 121a 1.6041 6.39

170 singlet∆E (eV): 7.99Osc. strength : 5.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.5913 99a -2.0112 2.38
85a -10.5913 100a -1.6204 7.88
86a -10.4386 100a -1.6204 13.7
87a -9.9860 100a -1.6204 1.39
87a -9.9860 102a -0.7772 2.64
91a -8.5384 105a 0.1317 1.53
92a -7.5155 116a 1.0663 2.41
92a -7.5155 117a 1.1686 10.17
92a -7.5155 118a 1.2725 5.27
93a -7.3219 116a 1.0663 3.59

171 singlet∆E (eV): 7.99Osc. strength : 9.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.1060 98a -2.2478 8.38
86a -10.4386 100a -1.6204 3.46
86a -10.4386 101a -1.5475 1.01
92a -7.5155 112a 0.7896 1.38
92a -7.5155 113a 0.8432 3.65
92a -7.5155 116a 1.0663 1.65
92a -7.5155 117a 1.1686 29.57
92a -7.5155 118a 1.2725 5.26
93a -7.3219 117a 1.1686 2.47
93a -7.3219 118a 1.2725 1.22

172 singlet∆E (eV): 8.01Osc. strength : 1.72E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.1060 98a -2.2478 2.89
83a -11.1060 99a -2.0112 1.58
84a -11.0262 99a -2.0112 11.27
85a -10.5913 100a -1.6204 4.29
86a -10.4386 100a -1.6204 6.92
86a -10.4386 101a -1.5475 10.89
89a -9.2996 103a -0.3524 2.81
93a -7.3219 119a 1.4431 1.33
95a -7.1335 116a 1.0663 1.63
95a -7.1335 120a 1.5095 3.17

173 singlet∆E (eV): 8.03Osc. strength : 5.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.1060 98a -2.2478 2.62
86a -10.4386 100a -1.6204 1.28
89a -9.2996 103a -0.3524 6.79
90a -8.7268 104a -0.0779 6.86
90a -8.7268 105a 0.1317 4.23
91a -8.5384 105a 0.1317 8.12
91a -8.5384 106a 0.1886 11.47
91a -8.5384 107a 0.3878 2.6
93a -7.3219 120a 1.5095 3.66
93a -7.3219 121a 1.6041 1.56

174 singlet∆E (eV): 8.04Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.0262 99a -2.0112 2.87
86a -10.4386 100a -1.6204 1.88
89a -9.2996 103a -0.3524 27.69
89a -9.2996 105a 0.1317 1.98
90a -8.7268 105a 0.1317 2.25
91a -8.5384 106a 0.1886 3.55
92a -7.5155 117a 1.1686 2.47
92a -7.5155 118a 1.2725 1.38
93a -7.3219 118a 1.2725 1.21
95a -7.1335 120a 1.5095 2.2

175 singlet∆E (eV): 8.05Osc. strength : 6.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.0262 99a -2.0112 1.84
86a -10.4386 100a -1.6204 1.03
89a -9.2996 103a -0.3524 1.86
91a -8.5384 106a 0.1886 2.34
92a -7.5155 117a 1.1686 7.15
92a -7.5155 118a 1.2725 10.11
93a -7.3219 117a 1.1686 2.41
93a -7.3219 118a 1.2725 7.09
93a -7.3219 119a 1.4431 1.04
93a -7.3219 121a 1.6041 2.3

176 singlet∆E (eV): 8.05Osc. strength : 8.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.2996 103a -0.3524 18.83
89a -9.2996 105a 0.1317 1.31
90a -8.7268 104a -0.0779 1.82
90a -8.7268 105a 0.1317 4.81
90a -8.7268 107a 0.3878 1.17
91a -8.5384 105a 0.1317 2.18
91a -8.5384 106a 0.1886 10.77
91a -8.5384 107a 0.3878 2.2
93a -7.3219 119a 1.4431 1.29
93a -7.3219 120a 1.5095 1.5

177 singlet∆E (eV): 8.06Osc. strength : 4.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.0262 99a -2.0112 2.44
85a -10.5913 100a -1.6204 1.16
86a -10.4386 100a -1.6204 2.41
89a -9.2996 103a -0.3524 9.08
90a -8.7268 105a 0.1317 2.08
91a -8.5384 105a 0.1317 1.4
91a -8.5384 106a 0.1886 3.5
92a -7.5155 118a 1.2725 3.8
93a -7.3219 118a 1.2725 1.45
94a -7.1550 114a 0.9189 1.38

178 singlet∆E (eV): 8.06Osc. strength : 2.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.0262 99a -2.0112 4.07
86a -10.4386 100a -1.6204 4.08
91a -8.5384 105a 0.1317 1.67
91a -8.5384 106a 0.1886 1.95
92a -7.5155 118a 1.2725 5.3
93a -7.3219 118a 1.2725 4.01
94a -7.1550 114a 0.9189 1.47
94a -7.1550 116a 1.0663 1.18
94a -7.1550 118a 1.2725 1.55
94a -7.1550 119a 1.4431 14.12

179 singlet∆E (eV): 8.07Osc. strength : 3.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.3235 99a -2.0112 3.76
84a -11.0262 99a -2.0112 41.82
86a -10.4386 99a -2.0112 1.09
86a -10.4386 100a -1.6204 1.44
89a -9.2996 103a -0.3524 8.72
91a -8.5384 106a 0.1886 1.05
92a -7.5155 118a 1.2725 1.62
93a -7.3219 123a 1.7593 1.21
94a -7.1550 119a 1.4431 1.31
94a -7.1550 120a 1.5095 1.98

180 singlet∆E (eV): 8.07Osc. strength : 2.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.0262 99a -2.0112 5.29
85a -10.5913 100a -1.6204 4.07
86a -10.4386 101a -1.5475 3.05
91a -8.5384 106a 0.1886 1.03
92a -7.5155 118a 1.2725 1.94
93a -7.3219 118a 1.2725 2.7
93a -7.3219 120a 1.5095 1.29
93a -7.3219 121a 1.6041 1.65
93a -7.3219 123a 1.7593 1.25
94a -7.1550 116a 1.0663 3.06

181 singlet∆E (eV): 8.08Osc. strength : 9.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.3235 99a -2.0112 1.62
84a -11.0262 99a -2.0112 9.9
86a -10.4386 100a -1.6204 1.5
86a -10.4386 101a -1.5475 1.62
89a -9.2996 103a -0.3524 1.66
91a -8.5384 106a 0.1886 1.08
92a -7.5155 118a 1.2725 4.65
93a -7.3219 118a 1.2725 4.01
93a -7.3219 119a 1.4431 11.93
94a -7.1550 118a 1.2725 2.56

182 singlet∆E (eV): 8.10Osc. strength : 3.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.4386 100a -1.6204 2.84
94a -7.1550 113a 0.8432 1.03
94a -7.1550 118a 1.2725 7.54
94a -7.1550 119a 1.4431 8.88
94a -7.1550 120a 1.5095 9.56
94a -7.1550 121a 1.6041 3.22
94a -7.1550 122a 1.6558 21.76
94a -7.1550 123a 1.7593 8.76
94a -7.1550 124a 1.8133 7.49
94a -7.1550 125a 1.8450 2.49

183 singlet∆E (eV): 8.11Osc. strength : 1.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7268 104a -0.0779 1.6
90a -8.7268 105a 0.1317 29.62
90a -8.7268 106a 0.1886 3.48
91a -8.5384 103a -0.3524 1.07
91a -8.5384 105a 0.1317 2.2
91a -8.5384 106a 0.1886 16.41
91a -8.5384 108a 0.4987 6.3
93a -7.3219 119a 1.4431 5.71
94a -7.1550 121a 1.6041 2.61
95a -7.1335 119a 1.4431 1.15

184 singlet∆E (eV): 8.12Osc. strength : 2.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.3235 98a -2.2478 1.94
83a -11.1060 99a -2.0112 1.1
86a -10.4386 100a -1.6204 3.31
93a -7.3219 119a 1.4431 3.74
93a -7.3219 121a 1.6041 1.98
93a -7.3219 122a 1.6558 1.12
94a -7.1550 121a 1.6041 3.15
95a -7.1335 118a 1.2725 1.14
95a -7.1335 119a 1.4431 1.78
95a -7.1335 120a 1.5095 34.89

185 singlet∆E (eV): 8.13Osc. strength : 4.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.5913 100a -1.6204 3.18
90a -8.7268 104a -0.0779 1.06
90a -8.7268 105a 0.1317 15.1
91a -8.5384 106a 0.1886 4.99
92a -7.5155 118a 1.2725 1.57
93a -7.3219 119a 1.4431 20.74
93a -7.3219 121a 1.6041 1.15
94a -7.1550 121a 1.6041 4.13
94a -7.1550 122a 1.6558 1.17
96a -7.1089 124a 1.8133 1.41

186 singlet∆E (eV): 8.14Osc. strength : 3.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.4386 100a -1.6204 13.51
86a -10.4386 101a -1.5475 1.06
93a -7.3219 119a 1.4431 4.63
93a -7.3219 120a 1.5095 4.04
93a -7.3219 122a 1.6558 1.43
94a -7.1550 120a 1.5095 3.17
94a -7.1550 121a 1.6041 13.35
94a -7.1550 122a 1.6558 1.26
94a -7.1550 125a 1.8450 2.17
95a -7.1335 118a 1.2725 1.35

187 singlet∆E (eV): 8.15Osc. strength : 2.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.6406 98a -2.2478 1.64
81a -11.6238 99a -2.0112 1.39
82a -11.3235 98a -2.2478 8.66
83a -11.1060 99a -2.0112 26.29
86a -10.4386 100a -1.6204 3.45
86a -10.4386 101a -1.5475 5.02
92a -7.5155 115a 1.0119 1.08
93a -7.3219 120a 1.5095 10.87
93a -7.3219 121a 1.6041 1.27
95a -7.1335 120a 1.5095 1.36

188 singlet∆E (eV): 8.16Osc. strength : 8.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.6238 99a -2.0112 1.29
82a -11.3235 98a -2.2478 3.82
82a -11.3235 99a -2.0112 1.23
83a -11.1060 98a -2.2478 1.06
83a -11.1060 99a -2.0112 25.16
88a -9.3802 103a -0.3524 7.41
92a -7.5155 115a 1.0119 1.06
93a -7.3219 120a 1.5095 11.5
94a -7.1550 121a 1.6041 1.12
96a -7.1089 123a 1.7593 4.01

189 singlet∆E (eV): 8.16Osc. strength : 9.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.6238 98a -2.2478 1.72
82a -11.3235 98a -2.2478 1.31
83a -11.1060 99a -2.0112 1.57
84a -11.0262 99a -2.0112 1.4
88a -9.3802 103a -0.3524 4.56
90a -8.7268 106a 0.1886 1.58
93a -7.3219 119a 1.4431 4.91
93a -7.3219 120a 1.5095 3.23
93a -7.3219 121a 1.6041 10.9
93a -7.3219 122a 1.6558 1.54

190 singlet∆E (eV): 8.18Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.3235 98a -2.2478 2.94
88a -9.3802 103a -0.3524 47.45
88a -9.3802 105a 0.1317 2.51
88a -9.3802 109a 0.5856 1.33
89a -9.2996 103a -0.3524 2.05
89a -9.2996 105a 0.1317 1.92
90a -8.7268 106a 0.1886 5.15
91a -8.5384 107a 0.3878 1.22
96a -7.1089 123a 1.7593 3.26
96a -7.1089 124a 1.8133 2.26

191 singlet∆E (eV): 8.19Osc. strength : 5.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.1060 99a -2.0112 1.41
85a -10.5913 100a -1.6204 2.76
86a -10.4386 100a -1.6204 2.96
86a -10.4386 101a -1.5475 1.07
88a -9.3802 103a -0.3524 14.75
90a -8.7268 105a 0.1317 2.26
90a -8.7268 106a 0.1886 18.28
91a -8.5384 105a 0.1317 1.23
91a -8.5384 106a 0.1886 1.6
91a -8.5384 107a 0.3878 5.64

192 singlet∆E (eV): 8.20Osc. strength : 3.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.3235 98a -2.2478 3.19
85a -10.5913 100a -1.6204 7.02
86a -10.4386 100a -1.6204 3.59
86a -10.4386 101a -1.5475 2.79
90a -8.7268 106a 0.1886 11.3
91a -8.5384 107a 0.3878 3.43
91a -8.5384 110a 0.6196 1.16
92a -7.5155 118a 1.2725 1.05
93a -7.3219 119a 1.4431 1.39
93a -7.3219 120a 1.5095 2.5

193 singlet∆E (eV): 8.20Osc. strength : 3.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.5913 100a -1.6204 3.4
86a -10.4386 100a -1.6204 3.18
86a -10.4386 101a -1.5475 5.92
90a -8.7268 106a 0.1886 6.84
91a -8.5384 105a 0.1317 1.06
91a -8.5384 107a 0.3878 2.67
91a -8.5384 110a 0.6196 1.23
92a -7.5155 120a 1.5095 1.44
93a -7.3219 119a 1.4431 4.07
93a -7.3219 120a 1.5095 2.89

194 singlet∆E (eV): 8.22Osc. strength : 9.42E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.3235 98a -2.2478 4.11
83a -11.1060 99a -2.0112 1.91
85a -10.5913 100a -1.6204 2.28
88a -9.3802 103a -0.3524 1.22
90a -8.7268 106a 0.1886 5.81
91a -8.5384 109a 0.5856 1.17
92a -7.5155 115a 1.0119 1.12
92a -7.5155 119a 1.4431 4.06
92a -7.5155 120a 1.5095 6.43
92a -7.5155 121a 1.6041 1.16

195 singlet∆E (eV): 8.23Osc. strength : 7.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.3235 98a -2.2478 5.04
83a -11.1060 99a -2.0112 1.96
85a -10.5913 100a -1.6204 9
86a -10.4386 100a -1.6204 1.1
86a -10.4386 101a -1.5475 7.95
88a -9.3802 103a -0.3524 1.32
90a -8.7268 106a 0.1886 1.21
93a -7.3219 118a 1.2725 3.05
93a -7.3219 120a 1.5095 1.13
93a -7.3219 122a 1.6558 1.93

196 singlet∆E (eV): 8.23Osc. strength : 8.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.3235 98a -2.2478 9.64
83a -11.1060 99a -2.0112 2.22
84a -11.0262 98a -2.2478 1.28
88a -9.3802 103a -0.3524 1.28
90a -8.7268 106a 0.1886 2.36
91a -8.5384 109a 0.5856 2.28
93a -7.3219 119a 1.4431 2.64
93a -7.3219 120a 1.5095 3.88
93a -7.3219 121a 1.6041 2.06
93a -7.3219 122a 1.6558 11.39

197 singlet∆E (eV): 8.25Osc. strength : 4.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.3235 98a -2.2478 30.79
83a -11.1060 99a -2.0112 16.73
84a -11.0262 98a -2.2478 1.7
85a -10.5913 100a -1.6204 10.42
86a -10.4386 101a -1.5475 4.07
92a -7.5155 120a 1.5095 1.02
93a -7.3219 120a 1.5095 1.56
94a -7.1550 121a 1.6041 1.83
94a -7.1550 123a 1.7593 1.25
94a -7.1550 127a 2.0854 1.23

198 singlet∆E (eV): 8.26Osc. strength : 3.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.3235 98a -2.2478 3.78
86a -10.4386 101a -1.5475 5.22
90a -8.7268 104a -0.0779 1.7
90a -8.7268 106a 0.1886 5.23
91a -8.5384 106a 0.1886 1.39
91a -8.5384 107a 0.3878 2.94
91a -8.5384 108a 0.4987 2.42
91a -8.5384 109a 0.5856 16.75
91a -8.5384 110a 0.6196 3.94
91a -8.5384 111a 0.7555 1.6

199 singlet∆E (eV): 8.27Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.6406 98a -2.2478 2.85
80a -11.6406 99a -2.0112 1.3
81a -11.6238 98a -2.2478 4.65
86a -10.4386 101a -1.5475 2.92
91a -8.5384 110a 0.6196 1.32
92a -7.5155 118a 1.2725 1.14
92a -7.5155 119a 1.4431 1.87
92a -7.5155 120a 1.5095 7.08
93a -7.3219 121a 1.6041 2.28
94a -7.1550 120a 1.5095 2.02

200 singlet∆E (eV): 8.29Osc. strength : 9.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.6238 98a -2.2478 2.82
81a -11.6238 101a -1.5475 1.15
82a -11.3235 98a -2.2478 3.63
85a -10.5913 100a -1.6204 2.97
85a -10.5913 101a -1.5475 3.65
91a -8.5384 107a 0.3878 3.19
91a -8.5384 108a 0.4987 2.26
91a -8.5384 109a 0.5856 3.19
91a -8.5384 110a 0.6196 2.59
92a -7.5155 118a 1.2725 1.88

Final results

Total Energy -2175.77563239 Eh
Final Single Point Energy -2175.6939183
CPCM Dielectric -0.38671373 Eh
Nuclear Repulsion 2600.03077999 Eh

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