GENERAL INFO

Title: /Principal_dataset/3n 3n-f_dmso__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328595
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C10H12N6O2S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 C16 1.669721
S2 C14 1.669634
N3 C17 1.331989
N3 H24 1.025051
N3 H23 1.008248
N4 H25 1.021361
N4 H26 1.008738
N4 C11 1.334569
O5 C20 1.237334
O6 C10 1.237303
C7 C9 1.512086
C7 H29 1.092219
C7 C8 1.530678
C7 C19 1.510764
C8 H30 1.087034
C8 H31 1.092556
C8 H32 1.092633
C9 C10 1.415329
C9 C11 1.385314
C10 N12 1.397834
C11 N13 1.371377
N12 H28 1.011637
N12 C14 1.342226
N13 H22 1.011887
N13 C14 1.350377
N15 H21 1.012470
N15 C16 1.349842
N15 C17 1.373571
C16 N18 1.343434
C17 C19 1.382876
N18 C20 1.395568
N18 H27 1.011673
C19 C20 1.417698

Solvation input

CPCM Dielectric -0.05211125Eh

Parameters:
Epsilon 46.8260
Refrac 1.4170
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1662.69174765 Eh
Nuclear Repulsion 1848.06432094 Eh
Electronic Energy -3510.75606859 Eh
One Electron Energy -5951.98333894 Eh
Two Electron Energy 2441.22727035 Eh
Potential Energy -3319.41615838 Eh
Kinetic Energy 1656.72441073 Eh
Virial Ratio 2.00360189

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.11967 2.12400 0.00433
y 6.50781 -6.21093 0.29688
z 6.23051 -5.71453 0.51598
μ [Debye] 1.51316

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root Spin Total energy (au) ∆E (eV) ∆E (cm-1) nm osc. strength Transition dipole moment
x y z Total
GS Singlet -61.103662 0.00 0 0.0000
1 singlet -60.950923 4.16 33522 298.313 2.19E-03 -1.44E-01 -2.67E-02 -8.78E-03 1.46E-01
2 singlet -60.950768 4.16 33556 298.010 6.64E-04 7.54E-02 2.88E-02 -4.00E-04 8.07E-02
3 singlet -60.949286 4.20 33882 295.149 4.49E-01 2.02 4.23E-01 2.67E-01 2.08
4 singlet -60.938039 4.51 36350 275.107 2.97E-02 -1.29E-01 3.15E-01 3.90E-01 5.18E-01
5 singlet -60.935519 4.58 36903 270.983 2.85E-02 7.95E-02 -2.86E-01 -4.07E-01 5.04E-01
6 singlet -60.926254 4.83 38936 256.832 1.40E-01 -2.98E-01 6.92E-01 7.87E-01 1.09
7 singlet -60.925302 4.85 39145 255.460 1.41E-01 5.49E-01 7.60E-01 -5.55E-01 1.09
8 singlet -60.922636 4.93 39730 251.699 1.93E-01 1.12 -2.57E-01 5.25E-01 1.26
9 singlet -60.919542 5.01 40410 247.469 9.03E-02 -7.22E-01 -4.41E-01 1.39E-01 8.57E-01
10 singlet -60.918880 5.03 40555 246.582 4.60E-02 5.90E-01 1.50E-01 4.78E-02 6.11E-01
11 singlet -60.914960 5.13 41415 241.461 4.56E-03 1.53E-01 1.06E-01 3.87E-02 1.90E-01
12 singlet -60.914072 5.16 41610 240.329 1.61E-03 8.46E-02 -5.07E-02 -5.52E-02 1.13E-01
13 singlet -60.912122 5.21 42038 237.882 3.53E-04 4.84E-02 1.82E-02 9.28E-03 5.26E-02
14 singlet -60.909385 5.29 42639 234.531 2.08E-02 9.32E-02 -2.56E-01 -2.93E-01 4.00E-01
15 singlet -60.908725 5.30 42784 233.736 1.11E-02 2.52E-01 9.56E-02 -1.12E-01 2.92E-01
16 singlet -60.908484 5.31 42837 233.448 9.82E-04 -4.97E-02 6.76E-02 -2.24E-02 8.68E-02
17 singlet -60.907066 5.35 43148 231.764 3.94E-01 -1.62 -5.78E-01 -1.51E-01 1.73
18 singlet -60.902965 5.46 44048 227.029 9.60E-02 3.09E-01 -4.57E-01 -6.42E-01 8.47E-01
19 singlet -60.898454 5.58 45038 222.038 3.57E-03 8.82E-03 6.66E-03 -1.61E-01 1.61E-01
20 singlet -60.898113 5.59 45113 221.670 1.35E-01 -6.38E-02 7.79E-01 -6.13E-01 9.94E-01
21 singlet -60.897593 5.61 45227 221.111 6.67E-03 6.79E-02 5.31E-02 2.02E-01 2.20E-01
22 singlet -60.895595 5.66 45665 218.987 1.56E-02 3.25E-01 -6.32E-02 5.28E-02 3.36E-01
23 singlet -60.895160 5.67 45761 218.531 2.78E-03 5.22E-02 -1.30E-01 1.83E-02 1.41E-01
24 singlet -60.894779 5.68 45844 218.131 5.41E-04 -4.70E-02 -3.67E-02 -1.79E-02 6.23E-02
25 singlet -60.894321 5.70 45945 217.654 1.08E-03 -7.25E-02 -3.98E-02 -3.06E-02 8.83E-02
26 singlet -60.893046 5.73 46225 216.337 3.08E-03 1.42E-01 3.93E-02 1.23E-02 1.48E-01
27 singlet -60.891980 5.76 46459 215.247 1.37E-02 -4.42E-02 -1.28E-01 -2.81E-01 3.12E-01
28 singlet -60.891094 5.78 46653 214.350 3.42E-02 -3.53E-01 -3.23E-01 1.07E-01 4.91E-01
29 singlet -60.890647 5.80 46751 213.901 1.21E-02 -2.46E-01 5.80E-02 1.47E-01 2.92E-01
30 singlet -60.890072 5.81 46877 213.325 2.68E-03 1.25E-01 -4.55E-02 3.03E-02 1.37E-01
31 singlet -60.889114 5.84 47088 212.372 2.41E-04 -2.60E-02 -3.04E-02 -9.03E-03 4.11E-02
32 singlet -60.885861 5.93 47802 209.200 1.28E-01 -4.09E-01 5.90E-01 -6.08E-01 9.41E-01
33 singlet -60.884829 5.95 48028 208.213 8.03E-03 6.92E-02 -1.84E-01 1.27E-01 2.34E-01
34 singlet -60.883369 5.99 48348 206.834 5.09E-02 1.49E-01 -4.90E-01 2.89E-01 5.89E-01
35 singlet -60.882629 6.01 48511 206.142 2.62E-02 9.09E-02 -1.66E-01 -3.76E-01 4.21E-01
36 singlet -60.882180 6.03 48609 205.723 2.82E-02 3.60E-02 -3.51E-01 2.58E-01 4.37E-01
37 singlet -60.880018 6.09 49084 203.735 3.85E-02 5.85E-02 -3.35E-01 3.78E-01 5.08E-01
38 singlet -60.879648 6.10 49165 203.398 2.09E-03 2.84E-02 -1.10E-01 3.05E-02 1.18E-01
39 singlet -60.877763 6.15 49579 201.701 2.28E-02 2.11E-02 2.55E-01 2.93E-01 3.89E-01
40 singlet -60.877295 6.16 49682 201.284 1.03E-02 2.61E-01 -2.67E-03 1.78E-02 2.62E-01
41 singlet -60.877053 6.17 49735 201.069 3.78E-03 5.02E-02 -3.01E-02 -1.47E-01 1.58E-01
42 singlet -60.876646 6.18 49824 200.708 1.03E-02 7.61E-02 -2.34E-01 8.57E-02 2.60E-01
43 singlet -60.876568 6.18 49841 200.639 1.45E-02 1.31E-01 -2.11E-01 1.85E-01 3.10E-01
44 singlet -60.876287 6.19 49903 200.391 9.72E-03 1.94E-01 1.34E-01 -9.04E-02 2.53E-01
45 singlet -60.874772 6.23 50235 199.065 2.27E-02 2.08E-01 -2.00E-01 -2.55E-01 3.86E-01
46 singlet -60.874138 6.25 50374 198.515 2.03E-02 -2.49E-02 -2.32E-01 -2.80E-01 3.64E-01
47 singlet -60.872819 6.28 50664 197.381 3.22E-03 8.76E-02 -6.34E-02 9.62E-02 1.44E-01
48 singlet -60.871651 6.31 50920 196.387 3.91E-03 1.36E-01 -4.22E-02 6.92E-02 1.59E-01
49 singlet -60.871346 6.32 50987 196.129 2.02E-03 -1.08E-01 -3.12E-02 -1.92E-02 1.14E-01
50 singlet -60.871136 6.33 51033 195.952 2.24E-03 2.16E-02 -8.52E-02 -8.19E-02 1.20E-01
51 singlet -60.870469 6.35 51180 195.392 1.83E-03 -2.68E-02 7.48E-02 7.38E-02 1.08E-01
52 singlet -60.869715 6.37 51345 194.762 1.85E-03 -5.51E-02 -7.98E-02 4.98E-02 1.09E-01
53 singlet -60.869355 6.38 51424 194.462 8.53E-04 1.60E-02 7.21E-02 1.84E-03 7.39E-02
54 singlet -60.868633 6.40 51583 193.866 5.81E-03 -6.73E-02 -1.63E-02 1.79E-01 1.92E-01
55 singlet -60.866834 6.44 51977 192.393 4.77E-03 8.67E-02 1.29E-01 -7.63E-02 1.73E-01
56 singlet -60.865093 6.49 52360 190.989 2.70E-03 7.53E-02 1.03E-01 2.51E-02 1.30E-01
57 singlet -60.864430 6.51 52505 190.459 4.77E-04 -3.72E-02 4.30E-03 -3.98E-02 5.46E-02
58 singlet -60.863832 6.53 52636 189.984 4.38E-04 -9.96E-03 3.34E-02 3.90E-02 5.23E-02
59 singlet -60.863709 6.53 52663 189.887 4.91E-03 -8.02E-02 4.21E-02 1.50E-01 1.75E-01
60 singlet -60.861727 6.58 53098 188.332 9.98E-03 4.02E-02 -1.63E-01 -1.83E-01 2.48E-01
61 singlet -60.860611 6.61 53343 187.467 1.61E-01 1.86E-01 -7.76E-01 5.98E-01 9.97E-01
62 singlet -60.859185 6.65 53656 186.373 2.88E-02 2.34E-01 3.49E-01 -5.34E-03 4.20E-01
63 singlet -60.858727 6.66 53757 186.025 4.47E-01 -3.94E-01 -1.35 8.64E-01 1.65
64 singlet -60.858537 6.67 53798 185.881 7.36E-02 2.55E-01 3.68E-01 -4.99E-01 6.71E-01
65 singlet -60.856856 6.72 54168 184.614 4.32E-02 -4.09E-01 -2.88E-01 1.05E-01 5.12E-01
66 singlet -60.856319 6.73 54285 184.214 2.14E-02 -2.18E-01 8.79E-02 -2.72E-01 3.60E-01
67 singlet -60.855896 6.74 54378 183.900 1.53E-02 1.26E-01 -2.77E-01 1.03E-02 3.04E-01
68 singlet -60.855707 6.75 54420 183.759 5.39E-02 9.27E-02 3.55E-01 -4.38E-01 5.71E-01
69 singlet -60.855588 6.75 54446 183.671 1.17E-02 -1.54E-01 1.09E-01 -1.87E-01 2.66E-01
70 singlet -60.855198 6.76 54531 183.383 1.56E-02 -2.42E-01 1.57E-01 -1.04E-01 3.07E-01
71 singlet -60.855079 6.76 54558 183.295 8.85E-03 3.19E-02 -1.73E-01 1.48E-01 2.31E-01
72 singlet -60.854628 6.78 54657 182.963 1.22E-01 2.72E-01 7.09E-01 -3.97E-01 8.57E-01
73 singlet -60.854412 6.78 54704 182.804 4.48E-03 1.01E-01 -1.22E-01 4.19E-02 1.64E-01
74 singlet -60.853842 6.80 54829 182.388 7.99E-02 -2.54E-01 4.61E-01 -4.49E-01 6.92E-01
75 singlet -60.852842 6.83 55048 181.660 1.41E-02 8.73E-02 -2.76E-01 1.93E-02 2.90E-01
76 singlet -60.852148 6.84 55201 181.159 8.32E-03 -8.31E-02 -7.14E-02 1.93E-01 2.22E-01
77 singlet -60.851798 6.85 55278 180.907 8.82E-02 1.39E-01 -5.45E-01 4.56E-01 7.24E-01
78 singlet -60.850782 6.88 55500 180.181 4.03E-02 2.13E-01 3.39E-01 -2.80E-01 4.89E-01
79 singlet -60.850365 6.89 55592 179.884 1.88E-01 -7.21E-01 4.66E-01 -6.12E-01 1.05
80 singlet -60.849281 6.92 55830 179.117 1.62E-02 -5.17E-02 1.58E-01 -2.60E-01 3.09E-01
81 singlet -60.849246 6.92 55838 179.093 2.22E-02 -2.36E-02 3.30E-01 -1.47E-01 3.62E-01
82 singlet -60.848381 6.95 56027 178.486 1.81E-01 -1.89E-01 7.85E-01 -6.43E-01 1.03
83 singlet -60.847875 6.96 56139 178.133 1.05E-02 7.37E-02 -1.94E-01 1.36E-01 2.48E-01
84 singlet -60.847221 6.98 56282 177.678 6.84E-02 -1.20E-01 4.72E-01 -4.03E-01 6.32E-01
85 singlet -60.846354 7.00 56472 177.079 1.05E-02 6.54E-02 -1.13E-01 -2.10E-01 2.48E-01
86 singlet -60.845622 7.02 56633 176.577 2.58E-03 4.46E-03 1.14E-01 4.48E-02 1.22E-01
87 singlet -60.845256 7.03 56713 176.327 9.38E-03 7.03E-02 1.24E-01 -1.84E-01 2.33E-01
88 singlet -60.844871 7.04 56798 176.065 1.97E-03 -2.06E-02 6.46E-02 -8.26E-02 1.07E-01
89 singlet -60.843618 7.08 57073 175.216 1.59E-02 -2.01E-01 -5.08E-02 2.20E-01 3.03E-01
90 singlet -60.843493 7.08 57100 175.132 4.74E-02 7.45E-02 -4.12E-01 -3.13E-01 5.23E-01
91 singlet -60.843365 7.08 57128 175.046 3.89E-02 -4.46E-01 -1.41E-01 7.01E-02 4.73E-01
92 singlet -60.842198 7.11 57385 174.265 1.94E-02 2.49E-01 -1.91E-01 1.13E-01 3.34E-01
93 singlet -60.840833 7.15 57684 173.360 4.02E-02 1.20E-01 2.48E-01 3.91E-01 4.79E-01
94 singlet -60.840425 7.16 57774 173.091 1.01E-02 1.69E-02 -2.39E-01 2.00E-05 2.40E-01
95 singlet -60.840285 7.17 57804 172.999 3.06E-03 -6.30E-02 -4.39E-02 1.07E-01 1.32E-01
96 singlet -60.839769 7.18 57918 172.661 1.09E-02 -1.98E-01 -1.09E-01 1.06E-01 2.49E-01
97 singlet -60.838991 7.20 58088 172.153 7.99E-03 -1.71E-01 1.25E-01 -1.01E-02 2.12E-01
98 singlet -60.838885 7.20 58112 172.085 5.93E-03 4.86E-02 1.47E-01 9.78E-02 1.83E-01
99 singlet -60.838591 7.21 58176 171.894 8.13E-03 9.33E-02 6.27E-03 -1.93E-01 2.14E-01
100 singlet -60.837723 7.24 58367 171.332 5.93E-03 -1.11E-01 1.40E-01 -3.44E-02 1.82E-01
101 singlet -60.837591 7.24 58396 171.247 2.57E-02 2.65E-01 -1.70E-01 2.13E-01 3.81E-01
102 singlet -60.837279 7.25 58464 171.047 5.66E-03 1.53E-01 6.39E-02 -6.57E-02 1.78E-01
103 singlet -60.837002 7.26 58525 170.869 5.52E-04 1.26E-02 -3.53E-02 -4.11E-02 5.57E-02
104 singlet -60.836835 7.26 58561 170.763 9.87E-03 -2.05E-01 2.96E-03 -1.15E-01 2.35E-01
105 singlet -60.836405 7.27 58656 170.488 2.98E-03 -5.41E-02 -1.01E-01 5.85E-02 1.29E-01
106 singlet -60.836087 7.28 58726 170.285 1.95E-03 8.77E-02 4.54E-02 -3.47E-02 1.04E-01
107 singlet -60.835809 7.29 58787 170.108 2.85E-02 -3.86E-01 -3.70E-02 -9.36E-02 3.99E-01
108 singlet -60.834935 7.31 58978 169.555 4.18E-02 -4.56E-01 3.03E-02 -1.56E-01 4.83E-01
109 singlet -60.833316 7.36 59334 168.540 4.39E-03 -4.53E-02 -1.46E-01 2.89E-02 1.56E-01
110 singlet -60.833084 7.36 59385 168.395 1.60E-04 -1.02E-02 1.44E-03 2.79E-02 2.98E-02
111 singlet -60.832606 7.38 59490 168.098 1.14E-02 1.30E-01 -1.89E-01 1.00E-01 2.51E-01
112 singlet -60.831229 7.41 59792 167.248 1.52E-03 3.44E-02 -5.44E-02 -6.53E-02 9.17E-02
113 singlet -60.830763 7.43 59894 166.963 3.50E-02 -4.32E-01 -5.23E-02 -5.07E-02 4.38E-01
114 singlet -60.830109 7.44 60038 166.564 6.91E-03 1.34E-01 -6.51E-03 1.40E-01 1.94E-01
115 singlet -60.829137 7.47 60251 165.974 4.87E-03 -1.55E-01 3.55E-02 3.33E-02 1.63E-01
116 singlet -60.828632 7.48 60362 165.669 1.73E-02 3.04E-01 5.00E-05 4.51E-02 3.07E-01
117 singlet -60.828459 7.49 60400 165.565 2.21E-04 -2.01E-02 2.75E-02 6.38E-03 3.47E-02
118 singlet -60.827886 7.50 60526 165.221 3.85E-03 1.38E-01 4.35E-02 -2.70E-03 1.44E-01
119 singlet -60.827258 7.52 60663 164.846 9.39E-04 2.35E-02 -2.68E-02 6.18E-02 7.14E-02
120 singlet -60.826986 7.53 60723 164.684 7.21E-03 -1.31E-01 -1.40E-01 4.35E-02 1.97E-01
121 singlet -60.826857 7.53 60751 164.607 1.49E-03 -8.54E-02 -2.32E-02 -1.66E-02 9.00E-02
122 singlet -60.826472 7.54 60836 164.378 1.76E-02 -2.78E-01 -1.05E-01 -8.23E-02 3.09E-01
123 singlet -60.825884 7.56 60965 164.030 9.52E-03 2.21E-01 -4.90E-02 5.68E-03 2.26E-01
124 singlet -60.825347 7.57 61083 163.714 3.78E-03 1.57E-02 8.39E-02 -1.14E-01 1.42E-01
125 singlet -60.824705 7.59 61224 163.337 2.05E-02 2.95E-01 1.41E-01 5.39E-02 3.32E-01
126 singlet -60.823992 7.61 61380 162.921 6.76E-03 -9.89E-02 1.41E-01 -8.07E-02 1.90E-01
127 singlet -60.823392 7.63 61512 162.572 2.56E-02 -3.66E-01 3.71E-02 3.73E-02 3.70E-01
128 singlet -60.822853 7.64 61630 162.260 9.42E-03 -1.42E-01 -2.27E-02 1.71E-01 2.24E-01
129 singlet -60.822789 7.64 61644 162.223 8.69E-03 -1.40E-01 -6.89E-02 -1.47E-01 2.15E-01
130 singlet -60.822491 7.65 61710 162.051 3.84E-03 2.11E-02 5.05E-02 -1.32E-01 1.43E-01
131 singlet -60.821839 7.67 61853 161.676 9.20E-04 4.76E-02 5.01E-02 1.05E-02 6.99E-02
132 singlet -60.821564 7.68 61913 161.518 7.00E-03 -2.14E-02 -1.52E-01 -1.16E-01 1.92E-01
133 singlet -60.821459 7.68 61936 161.458 2.95E-03 -7.72E-03 -1.24E-01 8.98E-03 1.25E-01
134 singlet -60.820791 7.70 62083 161.077 1.60E-03 2.11E-02 2.13E-02 8.72E-02 9.23E-02
135 singlet -60.820350 7.71 62180 160.826 2.62E-03 -4.40E-02 7.38E-03 1.09E-01 1.17E-01
136 singlet -60.819799 7.72 62301 160.514 3.17E-03 -1.10E-02 1.27E-01 2.23E-02 1.29E-01
137 singlet -60.818663 7.76 62550 159.874 3.56E-03 2.97E-02 7.39E-02 -1.11E-01 1.37E-01
138 singlet -60.818376 7.76 62613 159.713 2.37E-03 6.69E-02 -6.31E-02 6.31E-02 1.11E-01
139 singlet -60.817736 7.78 62753 159.356 4.47E-03 1.04E-01 1.10E-01 -1.64E-02 1.53E-01
140 singlet -60.817622 7.78 62778 159.292 5.07E-03 1.01E-01 1.08E-01 -6.65E-02 1.63E-01
141 singlet -60.817466 7.79 62812 159.206 7.55E-03 -1.68E-01 -1.95E-02 1.03E-01 1.98E-01
142 singlet -60.817271 7.79 62855 159.097 5.17E-03 -4.57E-02 1.50E-01 -4.85E-02 1.64E-01
143 singlet -60.817047 7.80 62905 158.973 3.88E-03 1.01E-02 -1.10E-01 8.99E-02 1.42E-01
144 singlet -60.816821 7.81 62954 158.848 8.76E-03 2.90E-02 -1.52E-01 1.47E-01 2.14E-01
145 singlet -60.815727 7.84 63194 158.244 1.98E-03 6.79E-02 7.56E-02 -2.82E-03 1.01E-01
146 singlet -60.815347 7.85 63278 158.036 2.19E-02 -2.61E-01 -1.98E-01 -8.18E-02 3.38E-01
147 singlet -60.814671 7.86 63426 157.666 3.00E-02 -8.56E-02 -2.05E-01 -3.26E-01 3.94E-01
148 singlet -60.814270 7.87 63514 157.447 1.07E-02 -7.33E-02 8.15E-02 2.09E-01 2.36E-01
149 singlet -60.814255 7.88 63517 157.439 6.16E-03 -1.62E-01 -3.85E-02 -6.38E-02 1.78E-01
150 singlet -60.814095 7.88 63552 157.352 8.54E-02 -6.58E-01 -4.30E-02 8.20E-02 6.65E-01
151 singlet -60.813337 7.90 63719 156.942 2.84E-03 8.93E-02 -2.72E-02 7.71E-02 1.21E-01
152 singlet -60.812690 7.92 63861 156.592 1.14E-02 -2.30E-01 5.26E-02 5.63E-02 2.42E-01
153 singlet -60.811726 7.94 64072 156.075 4.21E-03 -1.45E-01 2.01E-03 2.06E-02 1.47E-01
154 singlet -60.811509 7.95 64120 155.960 3.25E-02 3.61E-01 1.32E-01 1.37E-01 4.08E-01
155 singlet -60.810596 7.97 64320 155.473 8.83E-04 4.65E-02 3.04E-02 3.76E-02 6.72E-02
156 singlet -60.810116 7.99 64426 155.219 7.96E-03 4.41E-02 1.28E-01 -1.49E-01 2.01E-01
157 singlet -60.809374 8.01 64588 154.828 1.93E-03 -6.39E-02 -7.53E-02 1.00E-02 9.92E-02
158 singlet -60.809268 8.01 64612 154.772 2.84E-03 1.10E-02 -1.00E-01 -6.52E-02 1.20E-01
159 singlet -60.809124 8.01 64643 154.696 4.84E-04 -4.00E-04 -4.85E-02 1.05E-02 4.96E-02
160 singlet -60.808458 8.03 64790 154.347 9.53E-04 1.50E-02 -8.59E-04 -6.79E-02 6.95E-02
161 singlet -60.808068 8.04 64875 154.144 4.89E-03 -1.39E-01 -5.92E-02 -4.37E-02 1.57E-01
162 singlet -60.807983 8.05 64894 154.100 9.26E-03 1.30E-01 3.00E-05 -1.73E-01 2.16E-01
163 singlet -60.807080 8.07 65092 153.630 8.42E-03 -3.14E-02 -8.70E-02 1.84E-01 2.06E-01
164 singlet -60.806730 8.08 65169 153.449 9.99E-03 -2.21E-01 3.15E-02 -1.94E-02 2.24E-01
165 singlet -60.806548 8.08 65209 153.355 1.40E-02 -1.52E-01 -2.06E-01 -7.00E-02 2.66E-01
166 singlet -60.806282 8.09 65267 153.218 5.15E-03 8.92E-02 9.22E-02 9.76E-02 1.61E-01
167 singlet -60.805958 8.10 65338 153.052 7.98E-03 -8.48E-02 -1.75E-01 -4.66E-02 2.00E-01
168 singlet -60.805885 8.10 65354 153.014 3.97E-03 -2.38E-02 1.12E-01 8.19E-02 1.41E-01
169 singlet -60.804916 8.13 65567 152.517 2.53E-03 -9.80E-02 4.65E-02 3.08E-02 1.12E-01
170 singlet -60.804572 8.14 65642 152.342 6.63E-03 -6.00E-02 7.58E-02 -1.54E-01 1.82E-01
171 singlet -60.804169 8.15 65731 152.137 2.66E-02 -3.22E-01 -1.49E-01 8.43E-02 3.65E-01
172 singlet -60.804018 8.15 65764 152.060 5.48E-03 -1.21E-01 -1.10E-01 2.18E-02 1.65E-01
173 singlet -60.803873 8.16 65796 151.987 1.94E-04 -1.20E-02 -2.87E-02 -1.94E-03 3.11E-02
174 singlet -60.802867 8.18 66017 151.479 5.26E-03 1.11E-01 8.50E-02 8.09E-02 1.61E-01
175 singlet -60.802551 8.19 66086 151.319 4.94E-02 3.54E-01 -1.36E-01 3.19E-01 4.96E-01
176 singlet -60.802466 8.20 66105 151.277 2.29E-03 7.61E-02 -3.01E-02 -6.87E-02 1.06E-01
177 singlet -60.801916 8.21 66225 151.001 1.65E-02 -1.68E-01 2.28E-01 -3.82E-02 2.86E-01
178 singlet -60.801664 8.22 66281 150.875 4.42E-02 -3.63E-01 1.67E-01 2.43E-01 4.68E-01
179 singlet -60.801591 8.22 66297 150.839 4.04E-02 -3.95E-01 -2.11E-01 -1.29E-02 4.48E-01
180 singlet -60.801121 8.23 66400 150.604 4.21E-03 -1.41E-01 4.76E-03 3.05E-02 1.44E-01
181 singlet -60.800795 8.24 66471 150.442 1.99E-02 1.89E-01 2.49E-01 -2.33E-02 3.14E-01
182 singlet -60.800746 8.24 66482 150.418 1.02E-02 -1.02E-01 1.52E-01 1.29E-01 2.24E-01
183 singlet -60.800576 8.25 66520 150.333 5.32E-03 -1.61E-01 -1.96E-02 -4.55E-03 1.62E-01
184 singlet -60.800299 8.25 66580 150.196 2.30E-02 2.68E-01 1.03E-01 1.76E-01 3.37E-01
185 singlet -60.800116 8.26 66620 150.106 2.45E-02 3.34E-01 4.81E-02 8.17E-02 3.48E-01
186 singlet -60.799797 8.27 66690 149.948 7.81E-03 -5.07E-02 -3.87E-03 -1.89E-01 1.96E-01
187 singlet -60.799489 8.28 66758 149.796 1.79E-02 -1.02E-01 -2.56E-01 -1.10E-01 2.97E-01
188 singlet -60.799186 8.29 66825 149.647 4.10E-03 1.38E-01 -1.40E-02 -2.64E-02 1.42E-01
189 singlet -60.799146 8.29 66833 149.628 1.59E-03 1.47E-02 8.75E-02 1.94E-03 8.87E-02
190 singlet -60.798643 8.30 66944 149.381 6.61E-03 3.84E-02 1.30E-01 1.18E-01 1.80E-01
191 singlet -60.798547 8.30 66965 149.334 3.73E-03 -7.37E-02 -4.98E-02 -1.02E-01 1.35E-01
192 singlet -60.798225 8.31 67035 149.177 3.37E-03 -7.63E-02 -9.95E-02 -2.85E-02 1.28E-01
193 singlet -60.797907 8.32 67105 149.021 8.13E-03 8.01E-02 4.90E-02 -1.76E-01 1.99E-01
194 singlet -60.797649 8.33 67162 148.896 2.22E-02 -5.22E-02 -1.79E-01 -2.72E-01 3.30E-01
195 singlet -60.797612 8.33 67170 148.878 2.74E-03 -6.16E-02 8.61E-02 -4.70E-02 1.15E-01
196 singlet -60.797244 8.34 67251 148.699 1.20E-02 -1.08E-01 1.91E-01 1.03E-01 2.43E-01
197 singlet -60.796837 8.35 67340 148.501 2.80E-03 9.79E-02 -5.95E-02 2.41E-02 1.17E-01
198 singlet -60.796378 8.36 67441 148.280 9.68E-04 9.02E-03 3.52E-02 5.83E-02 6.87E-02
199 singlet -60.796141 8.37 67493 148.165 1.44E-03 3.90E-02 -7.39E-02 8.08E-03 8.40E-02
200 singlet -60.795890 8.37 67548 148.045 8.70E-03 1.99E-01 5.09E-02 1.45E-02 2.05E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.16Osc. strength : 2.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.6604 82a -0.8115 34.47
77a -6.6604 83a -0.5943 1.56
78a -6.6382 81a -1.0183 56.07
78a -6.6382 82a -0.8115 4.08
79a -6.4656 81a -1.0183 1

2 singlet∆E (eV): 4.16Osc. strength : 6.64E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.6604 81a -1.0183 56.18
77a -6.6604 82a -0.8115 3.78
78a -6.6382 82a -0.8115 35.51
78a -6.6382 83a -0.5943 1.57

3 singlet∆E (eV): 4.20Osc. strength : 4.49E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -5.9929 81a -1.0183 95.88

4 singlet∆E (eV): 4.51Osc. strength : 2.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -6.4656 81a -1.0183 1.33
80a -5.9929 82a -0.8115 64.67
80a -5.9929 83a -0.5943 29.99

5 singlet∆E (eV): 4.58Osc. strength : 2.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -5.9929 82a -0.8115 31.32
80a -5.9929 83a -0.5943 64.47

6 singlet∆E (eV): 4.83Osc. strength : 1.40E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.2627 81a -1.0183 1.46
79a -6.4656 81a -1.0183 91.92

7 singlet∆E (eV): 4.85Osc. strength : 1.41E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 81a -1.0183 1.29
72a -8.2540 82a -0.8115 1.06
75a -7.2627 83a -0.5943 3.34
79a -6.4656 82a -0.8115 9.7
80a -5.9929 84a -0.3306 80.6

8 singlet∆E (eV): 4.93Osc. strength : 1.93E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 81a -1.0183 1.36
72a -8.2540 82a -0.8115 1.36
76a -7.0762 84a -0.3306 2.1
79a -6.4656 82a -0.8115 63.3
79a -6.4656 83a -0.5943 20.49
80a -5.9929 84a -0.3306 5.2
80a -5.9929 85a -0.1390 1.47

9 singlet∆E (eV): 5.01Osc. strength : 9.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -7.0762 84a -0.3306 2
79a -6.4656 82a -0.8115 15.38
79a -6.4656 83a -0.5943 68.12
80a -5.9929 84a -0.3306 3.41
80a -5.9929 85a -0.1390 5.72

10 singlet∆E (eV): 5.03Osc. strength : 4.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -6.4656 82a -0.8115 4.71
79a -6.4656 83a -0.5943 2.47
79a -6.4656 86a 0.1310 3.41
80a -5.9929 85a -0.1390 85.96

11 singlet∆E (eV): 5.13Osc. strength : 4.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -7.9967 83a -0.5943 2.25
77a -6.6604 82a -0.8115 1.69
77a -6.6604 83a -0.5943 28.71
77a -6.6604 84a -0.3306 14.71
78a -6.6382 82a -0.8115 2.65
78a -6.6382 83a -0.5943 41.27
78a -6.6382 84a -0.3306 4.93

12 singlet∆E (eV): 5.16Osc. strength : 1.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.0809 83a -0.5943 1.59
76a -7.0762 83a -0.5943 2.31
77a -6.6604 82a -0.8115 1.45
77a -6.6604 83a -0.5943 22.99
77a -6.6604 84a -0.3306 4.63
78a -6.6382 82a -0.8115 1.68
78a -6.6382 83a -0.5943 21.32
78a -6.6382 84a -0.3306 13.36
79a -6.4656 84a -0.3306 27.39

13 singlet∆E (eV): 5.21Osc. strength : 3.53E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.2540 81a -1.0183 1.01
76a -7.0762 83a -0.5943 6.43
77a -6.6604 82a -0.8115 1.55
77a -6.6604 83a -0.5943 13.03
77a -6.6604 84a -0.3306 1.3
78a -6.6382 83a -0.5943 5.3
78a -6.6382 84a -0.3306 9.95
79a -6.4656 84a -0.3306 57.05

14 singlet∆E (eV): 5.29Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -6.4656 85a -0.1390 29.77
80a -5.9929 86a 0.1310 66.09

15 singlet∆E (eV): 5.30Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.6604 81a -1.0183 19.7
77a -6.6604 82a -0.8115 17.79
78a -6.6382 81a -1.0183 22.01
78a -6.6382 82a -0.8115 34.77
78a -6.6382 83a -0.5943 1.37

16 singlet∆E (eV): 5.31Osc. strength : 9.82E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.6604 81a -1.0183 22.01
77a -6.6604 82a -0.8115 37.04
77a -6.6604 83a -0.5943 1.09
78a -6.6382 81a -1.0183 18.39
78a -6.6382 82a -0.8115 18.53

17 singlet∆E (eV): 5.35Osc. strength : 3.94E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.2627 82a -0.8115 10.95
76a -7.0762 81a -1.0183 79.72

18 singlet∆E (eV): 5.46Osc. strength : 9.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.2627 81a -1.0183 54.63
76a -7.0762 82a -0.8115 36.61

19 singlet∆E (eV): 5.58Osc. strength : 3.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.6604 86a 0.1310 30.35
78a -6.6382 85a -0.1390 53.88
78a -6.6382 86a 0.1310 1.51
78a -6.6382 88a 0.4269 3.35
78a -6.6382 89a 0.6685 1.32
79a -6.4656 85a -0.1390 3.34

20 singlet∆E (eV): 5.59Osc. strength : 1.35E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.6604 85a -0.1390 53.57
77a -6.6604 86a 0.1310 1.35
77a -6.6604 88a 0.4269 3.38
77a -6.6604 89a 0.6685 1.4
78a -6.6382 86a 0.1310 32.76
79a -6.4656 86a 0.1310 1.05

21 singlet∆E (eV): 5.61Osc. strength : 6.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -6.4656 85a -0.1390 2.53
79a -6.4656 86a 0.1310 1.73
79a -6.4656 89a 0.6685 1.1
80a -5.9929 86a 0.1310 1.16
80a -5.9929 87a 0.3391 82.43
80a -5.9929 88a 0.4269 6.06

22 singlet∆E (eV): 5.66Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.2627 82a -0.8115 1.05
76a -7.0762 85a -0.1390 4.87
79a -6.4656 86a 0.1310 11.93
80a -5.9929 87a 0.3391 10.21
80a -5.9929 88a 0.4269 63.52

23 singlet∆E (eV): 5.67Osc. strength : 2.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.6604 83a -0.5943 1.87
78a -6.6382 84a -0.3306 2.71
78a -6.6382 85a -0.1390 2.26
79a -6.4656 85a -0.1390 54.7
80a -5.9929 86a 0.1310 26.34
80a -5.9929 87a 0.3391 2.28
80a -5.9929 88a 0.4269 1.72

24 singlet∆E (eV): 5.68Osc. strength : 5.41E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.0809 83a -0.5943 3.51
74a -7.9967 81a -1.0183 1.25
74a -7.9967 84a -0.3306 4.3
75a -7.2627 81a -1.0183 2.03
76a -7.0762 82a -0.8115 3.81
76a -7.0762 83a -0.5943 5.87
77a -6.6604 83a -0.5943 22
77a -6.6604 84a -0.3306 3.11
78a -6.6382 83a -0.5943 4.48
78a -6.6382 84a -0.3306 39.98

25 singlet∆E (eV): 5.70Osc. strength : 1.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.2627 81a -1.0183 31.21
76a -7.0762 82a -0.8115 46.28
76a -7.0762 83a -0.5943 5.99
77a -6.6604 83a -0.5943 2.19
78a -6.6382 84a -0.3306 4.82
79a -6.4656 81a -1.0183 1.36
79a -6.4656 84a -0.3306 1.11
79a -6.4656 85a -0.1390 1.2

26 singlet∆E (eV): 5.73Osc. strength : 3.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.0809 83a -0.5943 1.93
74a -7.9967 84a -0.3306 2.29
77a -6.6604 83a -0.5943 2.79
77a -6.6604 84a -0.3306 68.65
78a -6.6382 83a -0.5943 20.24
78a -6.6382 84a -0.3306 1.13

27 singlet∆E (eV): 5.76Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.0809 81a -1.0183 1.13
73a -8.0809 83a -0.5943 1.69
73a -8.0809 84a -0.3306 2.07
74a -7.9967 81a -1.0183 6.58
74a -7.9967 83a -0.5943 10.14
74a -7.9967 84a -0.3306 1.82
75a -7.2627 81a -1.0183 1.6
75a -7.2627 82a -0.8115 3.32
75a -7.2627 84a -0.3306 2.03
76a -7.0762 82a -0.8115 3.44

28 singlet∆E (eV): 5.78Osc. strength : 3.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.0809 81a -1.0183 2.69
73a -8.0809 84a -0.3306 5.68
74a -7.9967 83a -0.5943 18.9
74a -7.9967 84a -0.3306 1.75
75a -7.2627 82a -0.8115 51.37
76a -7.0762 81a -1.0183 7.99
76a -7.0762 83a -0.5943 1.78
77a -6.6604 84a -0.3306 1.2

29 singlet∆E (eV): 5.80Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.0809 81a -1.0183 2.59
73a -8.0809 83a -0.5943 1.03
73a -8.0809 84a -0.3306 4.2
74a -7.9967 81a -1.0183 2.45
74a -7.9967 83a -0.5943 16.72
74a -7.9967 84a -0.3306 3.07
75a -7.2627 81a -1.0183 4.56
75a -7.2627 82a -0.8115 24.73
75a -7.2627 84a -0.3306 2.13
76a -7.0762 81a -1.0183 2.31

30 singlet∆E (eV): 5.81Osc. strength : 2.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.2627 86a 0.1310 1.22
76a -7.0762 85a -0.1390 8.48
76a -7.0762 88a 0.4269 1.03
79a -6.4656 86a 0.1310 35.69
79a -6.4656 87a 0.3391 1.88
80a -5.9929 88a 0.4269 17.5
80a -5.9929 89a 0.6685 20.42
80a -5.9929 90a 0.7898 4.68

31 singlet∆E (eV): 5.84Osc. strength : 2.41E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.0809 81a -1.0183 8.62
73a -8.0809 82a -0.8115 1.78
73a -8.0809 83a -0.5943 31.78
73a -8.0809 84a -0.3306 14.13
74a -7.9967 81a -1.0183 10.6
74a -7.9967 83a -0.5943 4.53
74a -7.9967 84a -0.3306 9.27
75a -7.2627 82a -0.8115 1.54
76a -7.0762 83a -0.5943 1.96
78a -6.6382 84a -0.3306 7.94

32 singlet∆E (eV): 5.93Osc. strength : 1.28E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 81a -1.0183 2.36
72a -8.2540 82a -0.8115 3.68
73a -8.0809 81a -1.0183 8.33
74a -7.9967 81a -1.0183 7.47
74a -7.9967 82a -0.8115 6.28
75a -7.2627 83a -0.5943 36.61
76a -7.0762 84a -0.3306 3.83
79a -6.4656 86a 0.1310 2.94
79a -6.4656 87a 0.3391 6.54
80a -5.9929 89a 0.6685 12.08

33 singlet∆E (eV): 5.95Osc. strength : 8.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.2540 82a -0.8115 1.34
73a -8.0809 81a -1.0183 4.78
74a -7.9967 81a -1.0183 7.83
74a -7.9967 82a -0.8115 5.06
75a -7.2627 83a -0.5943 6.02
79a -6.4656 86a 0.1310 9.25
79a -6.4656 87a 0.3391 17.83
80a -5.9929 88a 0.4269 1.03
80a -5.9929 89a 0.6685 29.75
80a -5.9929 90a 0.7898 7.85

34 singlet∆E (eV): 5.99Osc. strength : 5.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 81a -1.0183 2.58
72a -8.2540 82a -0.8115 2.04
73a -8.0809 81a -1.0183 1.64
73a -8.0809 82a -0.8115 14.2
73a -8.0809 83a -0.5943 9.16
74a -7.9967 81a -1.0183 33.8
74a -7.9967 82a -0.8115 2.23
74a -7.9967 83a -0.5943 1.41
74a -7.9967 84a -0.3306 7.44
75a -7.2627 83a -0.5943 13.58

35 singlet∆E (eV): 6.01Osc. strength : 2.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.2627 85a -0.1390 16.17
76a -7.0762 86a 0.1310 13.89
79a -6.4656 88a 0.4269 28.26
79a -6.4656 89a 0.6685 2.08
79a -6.4656 90a 0.7898 1.31
80a -5.9929 91a 0.8621 26.38
80a -5.9929 92a 0.9957 1.74
80a -5.9929 93a 1.0379 1.25

36 singlet∆E (eV): 6.03Osc. strength : 2.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 81a -1.0183 2.86
73a -8.0809 81a -1.0183 31.47
73a -8.0809 82a -0.8115 7.75
73a -8.0809 83a -0.5943 1.82
73a -8.0809 84a -0.3306 5.64
74a -7.9967 82a -0.8115 19.5
74a -7.9967 83a -0.5943 5.67
75a -7.2627 83a -0.5943 16.22

37 singlet∆E (eV): 6.09Osc. strength : 3.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 81a -1.0183 2.4
72a -8.2540 82a -0.8115 1.42
75a -7.2627 83a -0.5943 7.81
75a -7.2627 84a -0.3306 1.59
76a -7.0762 84a -0.3306 77.09
79a -6.4656 83a -0.5943 2.19

38 singlet∆E (eV): 6.10Osc. strength : 2.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -6.4656 86a 0.1310 13.9
79a -6.4656 87a 0.3391 6.47
79a -6.4656 91a 0.8621 4.65
80a -5.9929 85a -0.1390 2.25
80a -5.9929 89a 0.6685 8.69
80a -5.9929 90a 0.7898 51.46
80a -5.9929 92a 0.9957 1.95
80a -5.9929 94a 1.0653 1.16

39 singlet∆E (eV): 6.15Osc. strength : 2.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -7.0762 91a 0.8621 1.52
79a -6.4656 88a 0.4269 9.07
79a -6.4656 89a 0.6685 5.69
79a -6.4656 90a 0.7898 3.54
79a -6.4656 92a 0.9957 2.24
79a -6.4656 94a 1.0653 4.91
80a -5.9929 91a 0.8621 22.5
80a -5.9929 92a 0.9957 30.48
80a -5.9929 93a 1.0379 4.83
80a -5.9929 95a 1.0953 3.43

40 singlet∆E (eV): 6.16Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.2627 84a -0.3306 1.71
79a -6.4656 86a 0.1310 2.16
79a -6.4656 91a 0.8621 3.91
79a -6.4656 93a 1.0379 2.12
79a -6.4656 94a 1.0653 1.02
80a -5.9929 90a 0.7898 2.05
80a -5.9929 91a 0.8621 3.43
80a -5.9929 92a 0.9957 16.7
80a -5.9929 93a 1.0379 39.22
80a -5.9929 94a 1.0653 7.99

41 singlet∆E (eV): 6.17Osc. strength : 3.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.2540 81a -1.0183 3.71
75a -7.2627 84a -0.3306 12.42
76a -7.0762 85a -0.1390 5.05
77a -6.6604 85a -0.1390 2.98
77a -6.6604 86a 0.1310 18.35
77a -6.6604 91a 0.8621 2.44
78a -6.6382 85a -0.1390 23.34
78a -6.6382 86a 0.1310 6.08
78a -6.6382 88a 0.4269 3.87
78a -6.6382 89a 0.6685 3.22

42 singlet∆E (eV): 6.18Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 82a -0.8115 1.36
72a -8.2540 81a -1.0183 6.05
75a -7.2627 84a -0.3306 55.83
76a -7.0762 83a -0.5943 3.41
76a -7.0762 84a -0.3306 1.47
76a -7.0762 85a -0.1390 1.1
77a -6.6604 85a -0.1390 4.97
77a -6.6604 86a 0.1310 2.86
78a -6.6382 85a -0.1390 3.96
78a -6.6382 86a 0.1310 6.55

43 singlet∆E (eV): 6.18Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.2627 84a -0.3306 3.47
75a -7.2627 86a 0.1310 1.05
76a -7.0762 85a -0.1390 5.93
77a -6.6604 85a -0.1390 24.37
77a -6.6604 86a 0.1310 14.45
77a -6.6604 88a 0.4269 2.84
77a -6.6604 89a 0.6685 3.51
77a -6.6604 90a 0.7898 2.33
77a -6.6604 91a 0.8621 1.96
78a -6.6382 85a -0.1390 8.06

44 singlet∆E (eV): 6.19Osc. strength : 9.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.2627 86a 0.1310 6.28
76a -7.0762 85a -0.1390 36.56
77a -6.6604 85a -0.1390 7.04
77a -6.6604 88a 0.4269 1.03
77a -6.6604 89a 0.6685 2.25
78a -6.6382 86a 0.1310 7.72
78a -6.6382 91a 0.8621 1.22
79a -6.4656 86a 0.1310 5.37
79a -6.4656 87a 0.3391 11.62
80a -5.9929 89a 0.6685 10.71

45 singlet∆E (eV): 6.23Osc. strength : 2.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.2627 85a -0.1390 10.14
76a -7.0762 85a -0.1390 9.35
76a -7.0762 86a 0.1310 6.55
79a -6.4656 87a 0.3391 27.95
79a -6.4656 88a 0.4269 4.02
79a -6.4656 89a 0.6685 2.17
80a -5.9929 89a 0.6685 3.77
80a -5.9929 90a 0.7898 8.36
80a -5.9929 91a 0.8621 9.65
80a -5.9929 92a 0.9957 1.45

46 singlet∆E (eV): 6.25Osc. strength : 2.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.2627 85a -0.1390 20.98
75a -7.2627 86a 0.1310 2.18
76a -7.0762 85a -0.1390 9.02
76a -7.0762 86a 0.1310 9.39
79a -6.4656 86a 0.1310 1.16
79a -6.4656 87a 0.3391 21.07
79a -6.4656 88a 0.4269 2.38
79a -6.4656 89a 0.6685 1.76
79a -6.4656 94a 1.0653 1.02
80a -5.9929 89a 0.6685 2.44

47 singlet∆E (eV): 6.28Osc. strength : 3.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -7.0762 89a 0.6685 1.08
79a -6.4656 86a 0.1310 1.95
79a -6.4656 91a 0.8621 5.57
80a -5.9929 90a 0.7898 5.77
80a -5.9929 92a 0.9957 2.08
80a -5.9929 93a 1.0379 11.29
80a -5.9929 94a 1.0653 63.79

48 singlet∆E (eV): 6.31Osc. strength : 3.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.2540 81a -1.0183 3.32
77a -6.6604 87a 0.3391 3.59
77a -6.6604 89a 0.6685 7.23
77a -6.6604 91a 0.8621 1.53
77a -6.6604 94a 1.0653 3.41
78a -6.6382 86a 0.1310 4.72
78a -6.6382 87a 0.3391 24.29
78a -6.6382 89a 0.6685 4.53
78a -6.6382 91a 0.8621 6.24
78a -6.6382 93a 1.0379 1.39

49 singlet∆E (eV): 6.32Osc. strength : 2.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.2540 81a -1.0183 3.63
77a -6.6604 85a -0.1390 1.05
77a -6.6604 86a 0.1310 2.21
77a -6.6604 87a 0.3391 10.63
77a -6.6604 89a 0.6685 7.99
77a -6.6604 91a 0.8621 2.3
77a -6.6604 92a 0.9957 2.15
77a -6.6604 94a 1.0653 3.69
78a -6.6382 86a 0.1310 5.03
78a -6.6382 87a 0.3391 17.49

50 singlet∆E (eV): 6.33Osc. strength : 2.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.2627 85a -0.1390 2.47
76a -7.0762 86a 0.1310 1.12
77a -6.6604 86a 0.1310 6.17
77a -6.6604 87a 0.3391 17.66
77a -6.6604 91a 0.8621 7.98
77a -6.6604 92a 0.9957 1.81
77a -6.6604 93a 1.0379 1.14
78a -6.6382 85a -0.1390 1.17
78a -6.6382 89a 0.6685 9.76
78a -6.6382 94a 1.0653 5.84

51 singlet∆E (eV): 6.35Osc. strength : 1.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.2540 81a -1.0183 6.72
75a -7.2627 84a -0.3306 1.28
77a -6.6604 86a 0.1310 4.57
77a -6.6604 91a 0.8621 4.5
78a -6.6382 85a -0.1390 1.01
78a -6.6382 94a 1.0653 2.57
79a -6.4656 88a 0.4269 19.93
80a -5.9929 91a 0.8621 7.63
80a -5.9929 92a 0.9957 3.21
80a -5.9929 93a 1.0379 12.33

52 singlet∆E (eV): 6.37Osc. strength : 1.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.6604 85a -0.1390 1.98
77a -6.6604 87a 0.3391 2.3
77a -6.6604 88a 0.4269 2.86
77a -6.6604 90a 0.7898 15.74
77a -6.6604 91a 0.8621 2.13
77a -6.6604 92a 0.9957 1.8
77a -6.6604 94a 1.0653 9.61
77a -6.6604 95a 1.0953 1.67
78a -6.6382 86a 0.1310 2.55
78a -6.6382 87a 0.3391 28.23

53 singlet∆E (eV): 6.38Osc. strength : 8.53E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.2540 81a -1.0183 6.41
73a -8.0809 82a -0.8115 1.29
77a -6.6604 87a 0.3391 32.62
77a -6.6604 91a 0.8621 12.53
77a -6.6604 93a 1.0379 1.62
77a -6.6604 95a 1.0953 1.61
78a -6.6382 87a 0.3391 3.28
78a -6.6382 88a 0.4269 1.97
78a -6.6382 90a 0.7898 13.23
78a -6.6382 91a 0.8621 1.26

54 singlet∆E (eV): 6.40Osc. strength : 5.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 82a -0.8115 1.38
72a -8.2540 81a -1.0183 25.74
73a -8.0809 82a -0.8115 8.06
74a -7.9967 81a -1.0183 2.96
74a -7.9967 82a -0.8115 3.41
74a -7.9967 84a -0.3306 1.16
75a -7.2627 84a -0.3306 7.4
76a -7.0762 87a 0.3391 2.45
77a -6.6604 86a 0.1310 1.42
77a -6.6604 87a 0.3391 2.75

55 singlet∆E (eV): 6.44Osc. strength : 4.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.2540 81a -1.0183 6.8
73a -8.0809 81a -1.0183 17.36
73a -8.0809 82a -0.8115 3.73
73a -8.0809 84a -0.3306 2.3
74a -7.9967 81a -1.0183 9.94
74a -7.9967 82a -0.8115 50.23
74a -7.9967 84a -0.3306 1.94
79a -6.4656 89a 0.6685 1.74

56 singlet∆E (eV): 6.49Osc. strength : 2.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.2540 81a -1.0183 2.69
73a -8.0809 81a -1.0183 15.05
73a -8.0809 82a -0.8115 50.58
73a -8.0809 84a -0.3306 2.35
74a -7.9967 81a -1.0183 7.81
74a -7.9967 82a -0.8115 5.27
74a -7.9967 84a -0.3306 2.15
79a -6.4656 89a 0.6685 5.77
80a -5.9929 96a 1.3861 1.61

57 singlet∆E (eV): 6.51Osc. strength : 4.77E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.6604 86a 0.1310 5.79
77a -6.6604 92a 0.9957 2.4
77a -6.6604 93a 1.0379 3.2
78a -6.6382 88a 0.4269 68.94
78a -6.6382 89a 0.6685 1.64
78a -6.6382 90a 0.7898 2.48
78a -6.6382 94a 1.0653 1.22
78a -6.6382 97a 1.5367 1.42
79a -6.4656 89a 0.6685 3.57
80a -5.9929 95a 1.0953 1.28

58 singlet∆E (eV): 6.53Osc. strength : 4.38E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.6604 88a 0.4269 72.99
77a -6.6604 89a 0.6685 2.25
77a -6.6604 90a 0.7898 1.94
77a -6.6604 94a 1.0653 1.33
77a -6.6604 97a 1.5367 1.68
78a -6.6382 86a 0.1310 5.7
78a -6.6382 92a 0.9957 2.89
78a -6.6382 93a 1.0379 3.92
78a -6.6382 95a 1.0953 1.14

59 singlet∆E (eV): 6.53Osc. strength : 4.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.2540 81a -1.0183 9.35
73a -8.0809 82a -0.8115 3.07
75a -7.2627 84a -0.3306 2.03
75a -7.2627 85a -0.1390 7.06
76a -7.0762 87a 0.3391 1.9
78a -6.6382 88a 0.4269 5.29
79a -6.4656 88a 0.4269 1.49
79a -6.4656 89a 0.6685 40.19
79a -6.4656 92a 0.9957 1.13
79a -6.4656 93a 1.0379 1.57

60 singlet∆E (eV): 6.58Osc. strength : 9.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.2540 81a -1.0183 3.67
75a -7.2627 85a -0.1390 17.41
76a -7.0762 86a 0.1310 4.69
76a -7.0762 87a 0.3391 4.35
77a -6.6604 87a 0.3391 1.02
79a -6.4656 90a 0.7898 32.84
79a -6.4656 92a 0.9957 2.4
79a -6.4656 93a 1.0379 2.85
79a -6.4656 94a 1.0653 5.06
79a -6.4656 95a 1.0953 1.13

61 singlet∆E (eV): 6.61Osc. strength : 1.61E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 81a -1.0183 5.27
72a -8.2540 82a -0.8115 4.65
75a -7.2627 83a -0.5943 1.03
75a -7.2627 85a -0.1390 1.02
75a -7.2627 86a 0.1310 9.89
75a -7.2627 87a 0.3391 1.92
76a -7.0762 85a -0.1390 5.28
76a -7.0762 86a 0.1310 5.91
76a -7.0762 88a 0.4269 3.86
76a -7.0762 90a 0.7898 1.84

62 singlet∆E (eV): 6.65Osc. strength : 2.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.2627 85a -0.1390 11.88
75a -7.2627 86a 0.1310 2.17
76a -7.0762 86a 0.1310 27.68
76a -7.0762 88a 0.4269 1.56
79a -6.4656 85a -0.1390 2.33
79a -6.4656 90a 0.7898 8.63
79a -6.4656 91a 0.8621 4.95
79a -6.4656 92a 0.9957 1.41
79a -6.4656 93a 1.0379 15.7
80a -5.9929 96a 1.3861 2.01

63 singlet∆E (eV): 6.66Osc. strength : 4.47E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 81a -1.0183 10.83
72a -8.2540 82a -0.8115 12.56
72a -8.2540 83a -0.5943 3.94
75a -7.2627 83a -0.5943 2.3
75a -7.2627 85a -0.1390 2.86
75a -7.2627 86a 0.1310 2.29
75a -7.2627 87a 0.3391 4.37
76a -7.0762 84a -0.3306 1.47
76a -7.0762 85a -0.1390 1.78
76a -7.0762 86a 0.1310 11.37

64 singlet∆E (eV): 6.67Osc. strength : 7.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 81a -1.0183 1.27
72a -8.2540 82a -0.8115 1.92
75a -7.2627 85a -0.1390 1.44
75a -7.2627 87a 0.3391 1.21
75a -7.2627 89a 0.6685 1.5
76a -7.0762 86a 0.1310 5.62
76a -7.0762 87a 0.3391 1.96
77a -6.6604 87a 0.3391 1.36
79a -6.4656 89a 0.6685 10.94
79a -6.4656 91a 0.8621 1.47

65 singlet∆E (eV): 6.72Osc. strength : 4.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.2540 82a -0.8115 1.41
72a -8.2540 83a -0.5943 4.47
75a -7.2627 86a 0.1310 10.07
75a -7.2627 87a 0.3391 1
76a -7.0762 85a -0.1390 1.1
76a -7.0762 89a 0.6685 3.95
76a -7.0762 90a 0.7898 1.33
77a -6.6604 89a 0.6685 5.14
77a -6.6604 90a 0.7898 2.3
78a -6.6382 87a 0.3391 5.39

66 singlet∆E (eV): 6.73Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 81a -1.0183 1.02
75a -7.2627 86a 0.1310 8.72
76a -7.0762 85a -0.1390 1.18
76a -7.0762 91a 0.8621 3.59
76a -7.0762 92a 0.9957 1.13
77a -6.6604 89a 0.6685 4.1
77a -6.6604 90a 0.7898 1.34
78a -6.6382 87a 0.3391 2.88
79a -6.4656 90a 0.7898 11.05
79a -6.4656 92a 0.9957 6.53

67 singlet∆E (eV): 6.74Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 81a -1.0183 1.15
72a -8.2540 85a -0.1390 1.2
73a -8.0809 83a -0.5943 1.86
74a -7.9967 84a -0.3306 1.62
75a -7.2627 86a 0.1310 9.64
75a -7.2627 87a 0.3391 3.23
75a -7.2627 89a 0.6685 2.5
76a -7.0762 85a -0.1390 1.34
76a -7.0762 87a 0.3391 30.19
76a -7.0762 88a 0.4269 1.19

68 singlet∆E (eV): 6.75Osc. strength : 5.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 81a -1.0183 1.43
72a -8.2540 82a -0.8115 1.71
72a -8.2540 83a -0.5943 1.05
75a -7.2627 87a 0.3391 3.43
76a -7.0762 89a 0.6685 2.11
77a -6.6604 87a 0.3391 13.29
77a -6.6604 89a 0.6685 1.95
77a -6.6604 92a 0.9957 1.77
77a -6.6604 95a 1.0953 1.36
78a -6.6382 87a 0.3391 1.39

69 singlet∆E (eV): 6.75Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.0809 83a -0.5943 7.86
73a -8.0809 84a -0.3306 15.33
74a -7.9967 81a -1.0183 1.12
74a -7.9967 83a -0.5943 20.37
74a -7.9967 84a -0.3306 39.2
79a -6.4656 91a 0.8621 1.95
79a -6.4656 93a 1.0379 1.56

70 singlet∆E (eV): 6.76Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 81a -1.0183 2.48
72a -8.2540 83a -0.5943 2.72
73a -8.0809 82a -0.8115 1.19
73a -8.0809 83a -0.5943 24.82
73a -8.0809 84a -0.3306 20.57
74a -7.9967 83a -0.5943 4.6
74a -7.9967 84a -0.3306 13.53
76a -7.0762 87a 0.3391 12.79
78a -6.6382 89a 0.6685 1.33
80a -5.9929 96a 1.3861 2

71 singlet∆E (eV): 6.76Osc. strength : 8.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 81a -1.0183 1.26
73a -8.0809 83a -0.5943 3.13
73a -8.0809 84a -0.3306 8.1
74a -7.9967 83a -0.5943 3.39
75a -7.2627 86a 0.1310 15.33
76a -7.0762 85a -0.1390 2.29
76a -7.0762 87a 0.3391 22.43
76a -7.0762 88a 0.4269 1.06
76a -7.0762 94a 1.0653 2.02
78a -6.6382 89a 0.6685 2.93

72 singlet∆E (eV): 6.78Osc. strength : 1.22E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 81a -1.0183 1.41
72a -8.2540 82a -0.8115 5.19
72a -8.2540 83a -0.5943 6.41
74a -7.9967 84a -0.3306 1.72
75a -7.2627 87a 0.3391 24.11
76a -7.0762 87a 0.3391 2.93
76a -7.0762 88a 0.4269 1.92
76a -7.0762 89a 0.6685 6.64
76a -7.0762 90a 0.7898 3.73
77a -6.6604 87a 0.3391 1.07

73 singlet∆E (eV): 6.78Osc. strength : 4.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.2540 82a -0.8115 1.35
73a -8.0809 84a -0.3306 1.1
75a -7.2627 86a 0.1310 3.94
77a -6.6604 87a 0.3391 3.31
77a -6.6604 89a 0.6685 38.83
77a -6.6604 90a 0.7898 3.72
77a -6.6604 94a 1.0653 1.49
77a -6.6604 95a 1.0953 2.76
78a -6.6382 86a 0.1310 1.4
78a -6.6382 87a 0.3391 6.66

74 singlet∆E (eV): 6.80Osc. strength : 7.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 81a -1.0183 45.68
72a -8.2540 82a -0.8115 26.9
72a -8.2540 83a -0.5943 5.85
73a -8.0809 83a -0.5943 1.92
73a -8.0809 84a -0.3306 8.12
74a -7.9967 83a -0.5943 2.92
75a -7.2627 87a 0.3391 1.01

75 singlet∆E (eV): 6.83Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 82a -0.8115 2.64
72a -8.2540 81a -1.0183 1.26
77a -6.6604 86a 0.1310 5.26
77a -6.6604 89a 0.6685 2.42
77a -6.6604 90a 0.7898 4.05
77a -6.6604 91a 0.8621 2.75
77a -6.6604 92a 0.9957 2.79
77a -6.6604 93a 1.0379 1.17
77a -6.6604 94a 1.0653 1.86
77a -6.6604 99a 1.8228 2.61

76 singlet∆E (eV): 6.84Osc. strength : 8.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 82a -0.8115 2.79
72a -8.2540 81a -1.0183 1.53
76a -7.0762 91a 0.8621 1.49
77a -6.6604 90a 0.7898 7.49
77a -6.6604 92a 0.9957 1.81
77a -6.6604 93a 1.0379 1.14
77a -6.6604 94a 1.0653 1.32
78a -6.6382 90a 0.7898 1.82
79a -6.4656 90a 0.7898 4.04
79a -6.4656 92a 0.9957 5.06

77 singlet∆E (eV): 6.85Osc. strength : 8.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.2540 82a -0.8115 1.39
77a -6.6604 89a 0.6685 1.55
77a -6.6604 90a 0.7898 29.23
77a -6.6604 92a 0.9957 2.85
77a -6.6604 93a 1.0379 5.09
77a -6.6604 94a 1.0653 6.44
77a -6.6604 95a 1.0953 4.72
78a -6.6382 86a 0.1310 3.32
78a -6.6382 87a 0.3391 1.27
78a -6.6382 90a 0.7898 10.25

78 singlet∆E (eV): 6.88Osc. strength : 4.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 82a -0.8115 1.18
72a -8.2540 82a -0.8115 1.78
75a -7.2627 86a 0.1310 2.76
75a -7.2627 87a 0.3391 5.11
76a -7.0762 88a 0.4269 2.62
77a -6.6604 90a 0.7898 1.03
79a -6.4656 91a 0.8621 2.33
79a -6.4656 92a 0.9957 13.42
79a -6.4656 93a 1.0379 17.01
80a -5.9929 97a 1.5367 42.77

79 singlet∆E (eV): 6.89Osc. strength : 1.88E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 81a -1.0183 2.7
72a -8.2540 82a -0.8115 14.83
72a -8.2540 83a -0.5943 51.19
73a -8.0809 84a -0.3306 1.3
75a -7.2627 87a 0.3391 4.5
79a -6.4656 95a 1.0953 5.27

80 singlet∆E (eV): 6.92Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 82a -0.8115 34.79
71a -8.4464 83a -0.5943 4.49
72a -8.2540 81a -1.0183 3.25
75a -7.2627 86a 0.1310 2.9
75a -7.2627 88a 0.4269 2.3
76a -7.0762 88a 0.4269 30.5
78a -6.6382 90a 0.7898 1.65
79a -6.4656 91a 0.8621 1.12
79a -6.4656 93a 1.0379 3.86
80a -5.9929 97a 1.5367 1.89

81 singlet∆E (eV): 6.92Osc. strength : 2.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 81a -1.0183 1.95
71a -8.4464 82a -0.8115 28.33
71a -8.4464 83a -0.5943 2.84
72a -8.2540 81a -1.0183 2.33
72a -8.2540 83a -0.5943 2.69
75a -7.2627 86a 0.1310 5.19
76a -7.0762 88a 0.4269 39.72
79a -6.4656 92a 0.9957 2.86
79a -6.4656 94a 1.0653 1.68
80a -5.9929 96a 1.3861 2.22

82 singlet∆E (eV): 6.95Osc. strength : 1.81E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 81a -1.0183 1.45
72a -8.2540 82a -0.8115 4.65
72a -8.2540 83a -0.5943 4.94
75a -7.2627 83a -0.5943 1.11
75a -7.2627 87a 0.3391 11.23
76a -7.0762 89a 0.6685 2.63
77a -6.6604 93a 1.0379 1.4
78a -6.6382 93a 1.0379 3.19
79a -6.4656 92a 0.9957 9.04
79a -6.4656 93a 1.0379 1.24

83 singlet∆E (eV): 6.96Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 82a -0.8115 2.21
74a -7.9967 85a -0.1390 2.59
75a -7.2627 88a 0.4269 1.29
77a -6.6604 91a 0.8621 3.8
77a -6.6604 92a 0.9957 3.61
77a -6.6604 93a 1.0379 1.97
77a -6.6604 95a 1.0953 1.76
77a -6.6604 96a 1.3861 2.98
77a -6.6604 98a 1.7442 4.08
78a -6.6382 89a 0.6685 2.53

84 singlet∆E (eV): 6.98Osc. strength : 6.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.2540 83a -0.5943 1.31
77a -6.6604 88a 0.4269 2.54
77a -6.6604 90a 0.7898 1.71
77a -6.6604 92a 0.9957 18.96
77a -6.6604 93a 1.0379 16.04
77a -6.6604 94a 1.0653 8.06
77a -6.6604 95a 1.0953 5.48
77a -6.6604 97a 1.5367 3.05
78a -6.6382 91a 0.8621 8.22
78a -6.6382 92a 0.9957 5.59

85 singlet∆E (eV): 7.00Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 82a -0.8115 6.54
71a -8.4464 83a -0.5943 6.53
72a -8.2540 84a -0.3306 1.37
75a -7.2627 88a 0.4269 53.72
76a -7.0762 86a 0.1310 1.7
76a -7.0762 91a 0.8621 2.52
76a -7.0762 92a 0.9957 1.5
76a -7.0762 93a 1.0379 1.87
77a -6.6604 93a 1.0379 3.74
78a -6.6382 90a 0.7898 2.26

86 singlet∆E (eV): 7.02Osc. strength : 2.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 82a -0.8115 2.04
71a -8.4464 83a -0.5943 5.13
72a -8.2540 84a -0.3306 1.71
73a -8.0809 86a 0.1310 2.03
73a -8.0809 87a 0.3391 3.23
74a -7.9967 85a -0.1390 40.65
75a -7.2627 88a 0.4269 4.5
77a -6.6604 88a 0.4269 1.15
77a -6.6604 91a 0.8621 7.61
77a -6.6604 92a 0.9957 2.61

87 singlet∆E (eV): 7.03Osc. strength : 9.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 82a -0.8115 1.19
71a -8.4464 83a -0.5943 3.24
73a -8.0809 85a -0.1390 2.84
73a -8.0809 87a 0.3391 1.05
74a -7.9967 85a -0.1390 8.11
75a -7.2627 88a 0.4269 1.11
77a -6.6604 88a 0.4269 6.04
77a -6.6604 89a 0.6685 2.58
77a -6.6604 93a 1.0379 10.67
77a -6.6604 94a 1.0653 8.26

88 singlet∆E (eV): 7.04Osc. strength : 1.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 83a -0.5943 1.75
74a -7.9967 85a -0.1390 9.72
77a -6.6604 91a 0.8621 10.49
77a -6.6604 92a 0.9957 16.12
77a -6.6604 93a 1.0379 8.8
77a -6.6604 94a 1.0653 1.57
77a -6.6604 96a 1.3861 1.62
77a -6.6604 99a 1.8228 1.42
78a -6.6382 88a 0.4269 5.1
78a -6.6382 89a 0.6685 2.6

89 singlet∆E (eV): 7.08Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.0809 85a -0.1390 4.99
79a -6.4656 92a 0.9957 1.26
79a -6.4656 93a 1.0379 2.56
79a -6.4656 94a 1.0653 4.54
79a -6.4656 97a 1.5367 1.08
80a -5.9929 98a 1.7442 71.32

90 singlet∆E (eV): 7.08Osc. strength : 4.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 82a -0.8115 1.07
71a -8.4464 83a -0.5943 53.53
73a -8.0809 85a -0.1390 9.68
74a -7.9967 85a -0.1390 9.13
75a -7.2627 88a 0.4269 9.77
80a -5.9929 98a 1.7442 1.6

91 singlet∆E (eV): 7.08Osc. strength : 3.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 83a -0.5943 6.3
73a -8.0809 85a -0.1390 48.25
73a -8.0809 90a 0.7898 1.04
74a -7.9967 85a -0.1390 4.81
74a -7.9967 86a 0.1310 3.2
74a -7.9967 87a 0.3391 5.8
76a -7.0762 89a 0.6685 1.85
77a -6.6604 89a 0.6685 2.22
78a -6.6382 92a 0.9957 2.97
79a -6.4656 96a 1.3861 4

92 singlet∆E (eV): 7.11Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 83a -0.5943 1.83
73a -8.0809 85a -0.1390 2.53
74a -7.9967 85a -0.1390 2.44
75a -7.2627 87a 0.3391 19.19
75a -7.2627 88a 0.4269 1.18
75a -7.2627 91a 0.8621 2.09
75a -7.2627 92a 0.9957 1.32
76a -7.0762 89a 0.6685 20.25
76a -7.0762 94a 1.0653 2.02
78a -6.6382 92a 0.9957 1.09

93 singlet∆E (eV): 7.15Osc. strength : 4.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 83a -0.5943 4.21
72a -8.2540 84a -0.3306 65.44
74a -7.9967 85a -0.1390 1.28
75a -7.2627 88a 0.4269 2.05
76a -7.0762 89a 0.6685 1.56
77a -6.6604 95a 1.0953 1.64
78a -6.6382 90a 0.7898 1.28
78a -6.6382 95a 1.0953 1.85
80a -5.9929 99a 1.8228 6.93

94 singlet∆E (eV): 7.16Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.2540 84a -0.3306 2.58
75a -7.2627 86a 0.1310 2.42
75a -7.2627 91a 0.8621 2.69
76a -7.0762 89a 0.6685 22.15
76a -7.0762 90a 0.7898 26.58
76a -7.0762 91a 0.8621 1.23
79a -6.4656 91a 0.8621 2.7
79a -6.4656 93a 1.0379 1.1
79a -6.4656 94a 1.0653 1.75
79a -6.4656 96a 1.3861 13.63

95 singlet∆E (eV): 7.17Osc. strength : 3.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.2540 84a -0.3306 10.13
74a -7.9967 85a -0.1390 1.47
76a -7.0762 90a 0.7898 1.61
77a -6.6604 95a 1.0953 3.77
78a -6.6382 90a 0.7898 1.65
79a -6.4656 95a 1.0953 2.28
79a -6.4656 97a 1.5367 3.56
80a -5.9929 99a 1.8228 61.5

96 singlet∆E (eV): 7.18Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.2540 84a -0.3306 5.83
73a -8.0809 85a -0.1390 5.93
77a -6.6604 89a 0.6685 3.42
77a -6.6604 90a 0.7898 3.36
77a -6.6604 92a 0.9957 3.44
77a -6.6604 94a 1.0653 3.81
78a -6.6382 91a 0.8621 4.14
78a -6.6382 92a 0.9957 21.17
78a -6.6382 94a 1.0653 1.98
78a -6.6382 95a 1.0953 32.82

97 singlet∆E (eV): 7.20Osc. strength : 7.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.2627 87a 0.3391 1.5
75a -7.2627 91a 0.8621 1.25
76a -7.0762 89a 0.6685 1.91
76a -7.0762 90a 0.7898 3.03
76a -7.0762 94a 1.0653 2.9
77a -6.6604 89a 0.6685 1.11
77a -6.6604 91a 0.8621 3.01
77a -6.6604 92a 0.9957 9.85
77a -6.6604 95a 1.0953 26.81
78a -6.6382 89a 0.6685 2.11

98 singlet∆E (eV): 7.20Osc. strength : 5.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.2627 89a 0.6685 11.86
75a -7.2627 90a 0.7898 2.57
75a -7.2627 91a 0.8621 2.6
75a -7.2627 92a 0.9957 1.55
75a -7.2627 94a 1.0653 1.81
75a -7.2627 95a 1.0953 1.37
76a -7.0762 90a 0.7898 3.21
76a -7.0762 91a 0.8621 13.33
76a -7.0762 92a 0.9957 5.65
76a -7.0762 93a 1.0379 1.07

99 singlet∆E (eV): 7.21Osc. strength : 8.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.2627 86a 0.1310 1.34
75a -7.2627 87a 0.3391 2.3
75a -7.2627 89a 0.6685 2
75a -7.2627 90a 0.7898 2.87
75a -7.2627 91a 0.8621 1.42
75a -7.2627 93a 1.0379 1.17
75a -7.2627 94a 1.0653 1.89
76a -7.0762 89a 0.6685 6.49
76a -7.0762 90a 0.7898 1.72
76a -7.0762 91a 0.8621 11.5

100 singlet∆E (eV): 7.24Osc. strength : 5.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 86a 0.1310 4.82
72a -8.2540 85a -0.1390 30.55
75a -7.2627 89a 0.6685 8.1
75a -7.2627 90a 0.7898 2.33
76a -7.0762 87a 0.3391 5.83
76a -7.0762 92a 0.9957 3.26
76a -7.0762 93a 1.0379 3.63
77a -6.6604 91a 0.8621 2.82
77a -6.6604 93a 1.0379 1.2
78a -6.6382 90a 0.7898 1.3

101 singlet∆E (eV): 7.24Osc. strength : 2.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 84a -0.3306 2.18
71a -8.4464 86a 0.1310 1.5
72a -8.2540 85a -0.1390 9.48
75a -7.2627 89a 0.6685 3.34
76a -7.0762 87a 0.3391 1.81
76a -7.0762 92a 0.9957 1.09
76a -7.0762 93a 1.0379 4.52
76a -7.0762 95a 1.0953 2.15
77a -6.6604 90a 0.7898 5.83
77a -6.6604 94a 1.0653 6.57

102 singlet∆E (eV): 7.25Osc. strength : 5.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 84a -0.3306 3.8
75a -7.2627 87a 0.3391 2.37
76a -7.0762 89a 0.6685 3.27
76a -7.0762 90a 0.7898 14.64
77a -6.6604 90a 0.7898 3.12
77a -6.6604 91a 0.8621 1.77
77a -6.6604 93a 1.0379 1.86
77a -6.6604 94a 1.0653 4.49
78a -6.6382 91a 0.8621 4.35
78a -6.6382 93a 1.0379 2

103 singlet∆E (eV): 7.26Osc. strength : 5.52E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.2540 85a -0.1390 4.6
75a -7.2627 90a 0.7898 1.8
76a -7.0762 90a 0.7898 4.77
76a -7.0762 91a 0.8621 2.84
76a -7.0762 93a 1.0379 1.95
77a -6.6604 91a 0.8621 16.93
77a -6.6604 93a 1.0379 7.69
77a -6.6604 94a 1.0653 4.12
77a -6.6604 95a 1.0953 9.44
78a -6.6382 90a 0.7898 8.33

104 singlet∆E (eV): 7.26Osc. strength : 9.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 84a -0.3306 10.84
71a -8.4464 86a 0.1310 1.32
72a -8.2540 85a -0.1390 12.58
75a -7.2627 91a 0.8621 1.58
75a -7.2627 92a 0.9957 1.68
76a -7.0762 91a 0.8621 1.24
76a -7.0762 92a 0.9957 8.76
76a -7.0762 93a 1.0379 7.41
76a -7.0762 94a 1.0653 2.01
76a -7.0762 95a 1.0953 2.16

105 singlet∆E (eV): 7.27Osc. strength : 2.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 84a -0.3306 3.76
75a -7.2627 88a 0.4269 2
75a -7.2627 92a 0.9957 1.18
76a -7.0762 89a 0.6685 1.99
76a -7.0762 90a 0.7898 8.74
76a -7.0762 91a 0.8621 1.71
76a -7.0762 92a 0.9957 4.25
76a -7.0762 93a 1.0379 2.37
76a -7.0762 95a 1.0953 1.34
77a -6.6604 95a 1.0953 1.96

106 singlet∆E (eV): 7.28Osc. strength : 1.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 84a -0.3306 8.67
72a -8.2540 85a -0.1390 2.45
75a -7.2627 88a 0.4269 1.83
75a -7.2627 90a 0.7898 3.62
76a -7.0762 90a 0.7898 1.62
76a -7.0762 91a 0.8621 4.01
76a -7.0762 93a 1.0379 3.98
76a -7.0762 95a 1.0953 3.21
79a -6.4656 93a 1.0379 1.19
79a -6.4656 96a 1.3861 7.03

107 singlet∆E (eV): 7.29Osc. strength : 2.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 84a -0.3306 24.56
72a -8.2540 85a -0.1390 17.22
75a -7.2627 89a 0.6685 16.86
75a -7.2627 90a 0.7898 9.12
76a -7.0762 91a 0.8621 1.01
76a -7.0762 92a 0.9957 1.9
76a -7.0762 95a 1.0953 7.03
76a -7.0762 96a 1.3861 1.36
79a -6.4656 97a 1.5367 1.24
79a -6.4656 100a 1.8780 1.9

108 singlet∆E (eV): 7.31Osc. strength : 4.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 84a -0.3306 31.37
72a -8.2540 85a -0.1390 1.35
73a -8.0809 85a -0.1390 1.03
75a -7.2627 89a 0.6685 11.88
75a -7.2627 90a 0.7898 2.42
75a -7.2627 92a 0.9957 1.32
76a -7.0762 89a 0.6685 2.04
76a -7.0762 94a 1.0653 1.26
76a -7.0762 95a 1.0953 4.39
79a -6.4656 96a 1.3861 6.39

109 singlet∆E (eV): 7.36Osc. strength : 4.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 85a -0.1390 5.78
72a -8.2540 86a 0.1310 2.45
75a -7.2627 90a 0.7898 2.69
75a -7.2627 91a 0.8621 3.33
75a -7.2627 96a 1.3861 2.22
76a -7.0762 90a 0.7898 6.89
76a -7.0762 92a 0.9957 3.97
76a -7.0762 93a 1.0379 4.28
76a -7.0762 94a 1.0653 20.02
79a -6.4656 96a 1.3861 10.36

110 singlet∆E (eV): 7.36Osc. strength : 1.60E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 85a -0.1390 1.13
75a -7.2627 89a 0.6685 13.33
75a -7.2627 90a 0.7898 25.82
75a -7.2627 92a 0.9957 6.86
75a -7.2627 93a 1.0379 6.5
75a -7.2627 94a 1.0653 9.53
75a -7.2627 95a 1.0953 3.34
76a -7.0762 86a 0.1310 1.91
76a -7.0762 92a 0.9957 3.15
76a -7.0762 93a 1.0379 4.17

111 singlet∆E (eV): 7.38Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 84a -0.3306 1.65
71a -8.4464 85a -0.1390 49.65
72a -8.2540 86a 0.1310 23.58
74a -7.9967 86a 0.1310 2.07
75a -7.2627 87a 0.3391 1.82
76a -7.0762 89a 0.6685 1.44
76a -7.0762 94a 1.0653 2.67
79a -6.4656 96a 1.3861 1.52
79a -6.4656 98a 1.7442 2.26

112 singlet∆E (eV): 7.41Osc. strength : 1.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.2627 88a 0.4269 3.17
75a -7.2627 89a 0.6685 1.96
75a -7.2627 92a 0.9957 3.14
75a -7.2627 93a 1.0379 5.67
75a -7.2627 94a 1.0653 3.31
75a -7.2627 97a 1.5367 2.55
76a -7.0762 91a 0.8621 14.89
76a -7.0762 92a 0.9957 4.09
76a -7.0762 93a 1.0379 14.78
76a -7.0762 95a 1.0953 1.56

113 singlet∆E (eV): 7.43Osc. strength : 3.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -7.0762 91a 0.8621 1.52
76a -7.0762 92a 0.9957 1.52
76a -7.0762 94a 1.0653 3.27
76a -7.0762 95a 1.0953 1.06
77a -6.6604 94a 1.0653 1.98
77a -6.6604 96a 1.3861 2.66
77a -6.6604 100a 1.8780 1.31
78a -6.6382 92a 0.9957 2.04
78a -6.6382 96a 1.3861 22.81
78a -6.6382 99a 1.8228 1

114 singlet∆E (eV): 7.44Osc. strength : 6.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.2627 88a 0.4269 1.5
75a -7.2627 90a 0.7898 4.33
75a -7.2627 92a 0.9957 2.08
75a -7.2627 94a 1.0653 1.94
76a -7.0762 91a 0.8621 6.39
76a -7.0762 92a 0.9957 4.66
76a -7.0762 93a 1.0379 1.19
76a -7.0762 94a 1.0653 1.84
76a -7.0762 95a 1.0953 3.32
77a -6.6604 94a 1.0653 3.28

115 singlet∆E (eV): 7.47Osc. strength : 4.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -7.9967 86a 0.1310 5.66
75a -7.2627 93a 1.0379 1.73
77a -6.6604 92a 0.9957 1.21
77a -6.6604 94a 1.0653 4.46
77a -6.6604 96a 1.3861 41.72
77a -6.6604 97a 1.5367 3.3
77a -6.6604 99a 1.8228 1.61
78a -6.6382 92a 0.9957 1.06
78a -6.6382 94a 1.0653 2.74
78a -6.6382 95a 1.0953 2.61

116 singlet∆E (eV): 7.48Osc. strength : 1.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.0809 85a -0.1390 1.98
73a -8.0809 89a 0.6685 1.38
74a -7.9967 86a 0.1310 53.59
75a -7.2627 91a 0.8621 1.29
75a -7.2627 93a 1.0379 1.22
76a -7.0762 92a 0.9957 1.12
77a -6.6604 96a 1.3861 6.28
77a -6.6604 97a 1.5367 7.3
77a -6.6604 99a 1.8228 1.54
78a -6.6382 93a 1.0379 1.56

117 singlet∆E (eV): 7.49Osc. strength : 2.21E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.0809 86a 0.1310 1.94
74a -7.9967 86a 0.1310 1.31
77a -6.6604 92a 0.9957 2.12
77a -6.6604 93a 1.0379 4.81
77a -6.6604 95a 1.0953 2.46
77a -6.6604 96a 1.3861 15.31
77a -6.6604 97a 1.5367 3.46
77a -6.6604 99a 1.8228 6.73
78a -6.6382 93a 1.0379 1.11
78a -6.6382 94a 1.0653 6.21

118 singlet∆E (eV): 7.50Osc. strength : 3.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -7.9967 86a 0.1310 13.72
77a -6.6604 93a 1.0379 4.73
77a -6.6604 97a 1.5367 32.19
77a -6.6604 99a 1.8228 5.02
77a -6.6604 101a 1.9459 1.31
77a -6.6604 105a 2.3679 2.68
78a -6.6382 92a 0.9957 1.33
78a -6.6382 93a 1.0379 6.02
78a -6.6382 97a 1.5367 5.17
78a -6.6382 99a 1.8228 10.85

119 singlet∆E (eV): 7.52Osc. strength : 9.39E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.2627 88a 0.4269 1.26
75a -7.2627 89a 0.6685 3.9
75a -7.2627 90a 0.7898 6.09
75a -7.2627 91a 0.8621 1.6
75a -7.2627 92a 0.9957 14.94
75a -7.2627 93a 1.0379 8.88
75a -7.2627 94a 1.0653 6.54
75a -7.2627 95a 1.0953 3.57
76a -7.0762 91a 0.8621 2.75
76a -7.0762 92a 0.9957 13.05

120 singlet∆E (eV): 7.53Osc. strength : 7.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.2627 91a 0.8621 3.89
75a -7.2627 93a 1.0379 2.29
75a -7.2627 94a 1.0653 1.15
76a -7.0762 92a 0.9957 5.65
76a -7.0762 93a 1.0379 1.57
76a -7.0762 94a 1.0653 8.56
76a -7.0762 95a 1.0953 1.81
79a -6.4656 98a 1.7442 31.44
79a -6.4656 100a 1.8780 1.54
79a -6.4656 101a 1.9459 1.4

121 singlet∆E (eV): 7.53Osc. strength : 1.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.2627 90a 0.7898 1.46
75a -7.2627 94a 1.0653 1.26
76a -7.0762 93a 1.0379 1.4
78a -6.6382 97a 1.5367 1.45
79a -6.4656 97a 1.5367 12.37
80a -5.9929 99a 1.8228 1.94
80a -5.9929 102a 2.1565 19.75
80a -5.9929 103a 2.2280 49.7

122 singlet∆E (eV): 7.54Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.0809 86a 0.1310 20.23
74a -7.9967 85a -0.1390 1.18
74a -7.9967 86a 0.1310 3.11
74a -7.9967 88a 0.4269 1.23
74a -7.9967 89a 0.6685 1.05
75a -7.2627 89a 0.6685 1.14
75a -7.2627 90a 0.7898 3.53
75a -7.2627 91a 0.8621 6.83
75a -7.2627 92a 0.9957 2.69
75a -7.2627 94a 1.0653 3.87

123 singlet∆E (eV): 7.56Osc. strength : 9.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.0809 86a 0.1310 48.81
74a -7.9967 85a -0.1390 1.15
74a -7.9967 86a 0.1310 1.85
74a -7.9967 87a 0.3391 1.03
74a -7.9967 89a 0.6685 1.69
75a -7.2627 91a 0.8621 7.3
75a -7.2627 92a 0.9957 4.89
75a -7.2627 93a 1.0379 2.57
76a -7.0762 97a 1.5367 1.14
78a -6.6382 96a 1.3861 2.5

124 singlet∆E (eV): 7.57Osc. strength : 3.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.0809 86a 0.1310 10.04
75a -7.2627 89a 0.6685 2.72
75a -7.2627 90a 0.7898 2.49
75a -7.2627 91a 0.8621 8.24
75a -7.2627 92a 0.9957 4.37
75a -7.2627 93a 1.0379 16.53
75a -7.2627 94a 1.0653 3.41
76a -7.0762 91a 0.8621 1.36
76a -7.0762 92a 0.9957 7.65
76a -7.0762 93a 1.0379 5.7

125 singlet∆E (eV): 7.59Osc. strength : 2.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -7.9967 87a 0.3391 1.79
75a -7.2627 89a 0.6685 1.85
75a -7.2627 91a 0.8621 9.94
75a -7.2627 92a 0.9957 1.37
75a -7.2627 93a 1.0379 5.5
76a -7.0762 92a 0.9957 2.91
76a -7.0762 93a 1.0379 1.23
76a -7.0762 94a 1.0653 3.34
76a -7.0762 95a 1.0953 18.8
78a -6.6382 98a 1.7442 3.5

126 singlet∆E (eV): 7.61Osc. strength : 6.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.0809 85a -0.1390 7.04
73a -8.0809 90a 0.7898 1.25
74a -7.9967 85a -0.1390 1.18
74a -7.9967 87a 0.3391 53.95
75a -7.2627 91a 0.8621 1.44
75a -7.2627 95a 1.0953 1.8
77a -6.6604 98a 1.7442 2.8
78a -6.6382 98a 1.7442 3.07
80a -5.9929 104a 2.3014 2.23
80a -5.9929 105a 2.3679 6.32

127 singlet∆E (eV): 7.63Osc. strength : 2.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.0809 85a -0.1390 1.56
74a -7.9967 87a 0.3391 15.21
75a -7.2627 91a 0.8621 2.03
77a -6.6604 94a 1.0653 1.64
77a -6.6604 98a 1.7442 6.3
78a -6.6382 98a 1.7442 11.06
79a -6.4656 98a 1.7442 14.33
79a -6.4656 99a 1.8228 2.51
79a -6.4656 100a 1.8780 2.12
80a -5.9929 103a 2.2280 2.05

128 singlet∆E (eV): 7.64Osc. strength : 9.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.5566 81a -1.0183 13.03
74a -7.9967 87a 0.3391 1.62
76a -7.0762 92a 0.9957 1.72
77a -6.6604 98a 1.7442 7.72
77a -6.6604 99a 1.8228 1.78
78a -6.6382 98a 1.7442 2.93
78a -6.6382 99a 1.8228 2.13
78a -6.6382 101a 1.9459 1.19
79a -6.4656 99a 1.8228 12.35
79a -6.4656 100a 1.8780 9.56

129 singlet∆E (eV): 7.64Osc. strength : 8.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.5566 81a -1.0183 2.2
73a -8.0809 87a 0.3391 4.63
74a -7.9967 88a 0.4269 1.03
77a -6.6604 96a 1.3861 1.43
77a -6.6604 98a 1.7442 24.06
77a -6.6604 99a 1.8228 1.62
78a -6.6382 94a 1.0653 1.37
78a -6.6382 98a 1.7442 2.49
78a -6.6382 100a 1.8780 1.33
78a -6.6382 101a 1.9459 2.07

130 singlet∆E (eV): 7.65Osc. strength : 3.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.5566 81a -1.0183 64.97
70a -9.5566 82a -0.8115 1.46
73a -8.0809 86a 0.1310 1.37
73a -8.0809 87a 0.3391 1.15
74a -7.9967 88a 0.4269 7.66
77a -6.6604 98a 1.7442 5.2
79a -6.4656 100a 1.8780 1.01

131 singlet∆E (eV): 7.67Osc. strength : 9.20E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.0809 85a -0.1390 1.2
73a -8.0809 87a 0.3391 19.68
73a -8.0809 88a 0.4269 1.15
74a -7.9967 85a -0.1390 2.49
74a -7.9967 88a 0.4269 11.49
75a -7.2627 92a 0.9957 1.18
77a -6.6604 98a 1.7442 1.33
77a -6.6604 101a 1.9459 1.09
78a -6.6382 96a 1.3861 2.23
78a -6.6382 98a 1.7442 11.16

132 singlet∆E (eV): 7.68Osc. strength : 7.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.5566 81a -1.0183 2.76
73a -8.0809 85a -0.1390 2.03
73a -8.0809 87a 0.3391 33.01
74a -7.9967 85a -0.1390 2.92
74a -7.9967 88a 0.4269 3.39
74a -7.9967 90a 0.7898 1.29
75a -7.2627 91a 0.8621 1.23
75a -7.2627 92a 0.9957 4.69
75a -7.2627 95a 1.0953 2.07
77a -6.6604 98a 1.7442 1.48

133 singlet∆E (eV): 7.68Osc. strength : 2.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.2540 87a 0.3391 1.04
74a -7.9967 88a 0.4269 7.38
75a -7.2627 90a 0.7898 2.57
75a -7.2627 91a 0.8621 3.87
75a -7.2627 92a 0.9957 18.41
75a -7.2627 95a 1.0953 14.61
76a -7.0762 89a 0.6685 1.99
76a -7.0762 92a 0.9957 1.32
76a -7.0762 94a 1.0653 3.06
76a -7.0762 95a 1.0953 3.99

134 singlet∆E (eV): 7.70Osc. strength : 1.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.5566 81a -1.0183 4.97
73a -8.0809 87a 0.3391 12.64
74a -7.9967 88a 0.4269 51.19
74a -7.9967 90a 0.7898 2.55
75a -7.2627 91a 0.8621 2.47
75a -7.2627 92a 0.9957 4.97
75a -7.2627 94a 1.0653 1.46
75a -7.2627 95a 1.0953 1.1
76a -7.0762 91a 0.8621 1.03
76a -7.0762 94a 1.0653 1.76

135 singlet∆E (eV): 7.71Osc. strength : 2.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -7.9967 88a 0.4269 2.98
75a -7.2627 91a 0.8621 1.61
75a -7.2627 92a 0.9957 2.57
75a -7.2627 95a 1.0953 1.64
76a -7.0762 95a 1.0953 6.76
78a -6.6382 98a 1.7442 1.39
79a -6.4656 99a 1.8228 6.96
79a -6.4656 100a 1.8780 26.52
79a -6.4656 101a 1.9459 2.75
80a -5.9929 104a 2.3014 8.98

136 singlet∆E (eV): 7.72Osc. strength : 3.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.2627 89a 0.6685 1.39
75a -7.2627 90a 0.7898 8.99
75a -7.2627 94a 1.0653 7.32
75a -7.2627 95a 1.0953 28.85
76a -7.0762 90a 0.7898 2.46
76a -7.0762 91a 0.8621 7.21
76a -7.0762 92a 0.9957 4.28
76a -7.0762 93a 1.0379 3.54
76a -7.0762 95a 1.0953 7.53
76a -7.0762 96a 1.3861 3.33

137 singlet∆E (eV): 7.76Osc. strength : 3.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.2540 87a 0.3391 1.48
73a -8.0809 88a 0.4269 1.46
75a -7.2627 90a 0.7898 3.21
75a -7.2627 91a 0.8621 14.18
75a -7.2627 93a 1.0379 20.12
75a -7.2627 94a 1.0653 9.31
75a -7.2627 95a 1.0953 12.87
76a -7.0762 90a 0.7898 5.15
76a -7.0762 91a 0.8621 1.5
76a -7.0762 93a 1.0379 5.35

138 singlet∆E (eV): 7.76Osc. strength : 2.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.5566 82a -0.8115 4.99
70a -9.5566 83a -0.5943 7.27
71a -8.4464 85a -0.1390 1.4
72a -8.2540 86a 0.1310 1.26
73a -8.0809 87a 0.3391 1.72
73a -8.0809 88a 0.4269 64.28
73a -8.0809 90a 0.7898 1.43
74a -7.9967 95a 1.0953 1.48

139 singlet∆E (eV): 7.78Osc. strength : 4.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.5566 82a -0.8115 4.2
70a -9.5566 83a -0.5943 4.45
71a -8.4464 85a -0.1390 1.66
72a -8.2540 86a 0.1310 2.36
75a -7.2627 94a 1.0653 8.35
75a -7.2627 95a 1.0953 1.79
76a -7.0762 91a 0.8621 1.45
79a -6.4656 100a 1.8780 9.44
79a -6.4656 101a 1.9459 41.45
79a -6.4656 102a 2.1565 1.19

140 singlet∆E (eV): 7.78Osc. strength : 5.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.5566 83a -0.5943 1.23
71a -8.4464 85a -0.1390 20.92
71a -8.4464 86a 0.1310 1.27
72a -8.2540 86a 0.1310 41.07
72a -8.2540 87a 0.3391 1.38
75a -7.2627 94a 1.0653 1.15
75a -7.2627 95a 1.0953 2.21
77a -6.6604 97a 1.5367 3.37
77a -6.6604 99a 1.8228 2.74
78a -6.6382 97a 1.5367 1.08

141 singlet∆E (eV): 7.79Osc. strength : 7.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.5566 81a -1.0183 1.01
70a -9.5566 82a -0.8115 6.93
70a -9.5566 83a -0.5943 8.67
71a -8.4464 85a -0.1390 4.09
72a -8.2540 86a 0.1310 10.16
73a -8.0809 88a 0.4269 3.42
75a -7.2627 95a 1.0953 1.13
77a -6.6604 97a 1.5367 9.38
77a -6.6604 99a 1.8228 6.75
77a -6.6604 105a 2.3679 1.66

142 singlet∆E (eV): 7.79Osc. strength : 5.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.5566 81a -1.0183 1.5
70a -9.5566 82a -0.8115 12.09
70a -9.5566 83a -0.5943 14.62
73a -8.0809 88a 0.4269 2.31
77a -6.6604 97a 1.5367 4.16
77a -6.6604 98a 1.7442 2.14
77a -6.6604 99a 1.8228 19.02
77a -6.6604 100a 1.8780 2.6
77a -6.6604 103a 2.2280 1
78a -6.6382 97a 1.5367 11.72

143 singlet∆E (eV): 7.80Osc. strength : 3.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.5566 82a -0.8115 10.62
70a -9.5566 83a -0.5943 11.02
73a -8.0809 88a 0.4269 8.21
75a -7.2627 95a 1.0953 1.9
79a -6.4656 98a 1.7442 1.29
79a -6.4656 101a 1.9459 5.24
80a -5.9929 106a 2.4826 34.64
80a -5.9929 107a 2.5418 8.08

144 singlet∆E (eV): 7.81Osc. strength : 8.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.5566 82a -0.8115 1.89
70a -9.5566 83a -0.5943 2.5
73a -8.0809 88a 0.4269 2.51
77a -6.6604 94a 1.0653 1.27
77a -6.6604 97a 1.5367 11.46
77a -6.6604 98a 1.7442 5.04
77a -6.6604 99a 1.8228 7.15
77a -6.6604 100a 1.8780 1.22
77a -6.6604 101a 1.9459 1.23
77a -6.6604 102a 2.1565 1.42

145 singlet∆E (eV): 7.83Osc. strength : 1.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 86a 0.1310 2.3
71a -8.4464 89a 0.6685 3.92
72a -8.2540 86a 0.1310 1.61
72a -8.2540 87a 0.3391 63.55
72a -8.2540 88a 0.4269 1.24
75a -7.2627 91a 0.8621 1.57
75a -7.2627 94a 1.0653 1.23
76a -7.0762 94a 1.0653 4.48
76a -7.0762 96a 1.3861 4.05
79a -6.4656 102a 2.1565 1.13

146 singlet∆E (eV): 7.85Osc. strength : 2.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.2540 87a 0.3391 8.6
75a -7.2627 94a 1.0653 6.9
76a -7.0762 96a 1.3861 16.9
77a -6.6604 96a 1.3861 1.33
77a -6.6604 98a 1.7442 2.16
77a -6.6604 100a 1.8780 4.47
77a -6.6604 104a 2.3014 1.01
78a -6.6382 96a 1.3861 1.16
78a -6.6382 98a 1.7442 2.22
78a -6.6382 100a 1.8780 9.74

147 singlet∆E (eV): 7.86Osc. strength : 3.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 86a 0.1310 13.73
72a -8.2540 85a -0.1390 1.21
72a -8.2540 88a 0.4269 2.04
75a -7.2627 94a 1.0653 3.99
76a -7.0762 96a 1.3861 15.37
77a -6.6604 96a 1.3861 2.33
77a -6.6604 98a 1.7442 3.62
77a -6.6604 100a 1.8780 2.86
77a -6.6604 104a 2.3014 2.47
78a -6.6382 98a 1.7442 1.33

148 singlet∆E (eV): 7.87Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 86a 0.1310 33.33
72a -8.2540 85a -0.1390 4
72a -8.2540 87a 0.3391 2.23
72a -8.2540 88a 0.4269 7.11
77a -6.6604 96a 1.3861 1.57
77a -6.6604 98a 1.7442 1.46
77a -6.6604 104a 2.3014 1.12
78a -6.6382 99a 1.8228 1.28
78a -6.6382 100a 1.8780 12.02
79a -6.4656 102a 2.1565 6.65

149 singlet∆E (eV): 7.88Osc. strength : 6.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 86a 0.1310 11.27
72a -8.2540 85a -0.1390 1.92
72a -8.2540 87a 0.3391 2.72
72a -8.2540 88a 0.4269 6.42
75a -7.2627 94a 1.0653 4.5
76a -7.0762 96a 1.3861 20.79
77a -6.6604 100a 1.8780 2.43
78a -6.6382 100a 1.8780 1.26
79a -6.4656 100a 1.8780 1.91
79a -6.4656 101a 1.9459 1.49

150 singlet∆E (eV): 7.88Osc. strength : 8.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.5566 82a -0.8115 1.44
70a -9.5566 83a -0.5943 2.96
77a -6.6604 99a 1.8228 4.36
77a -6.6604 100a 1.8780 32.47
77a -6.6604 101a 1.9459 3.7
77a -6.6604 102a 2.1565 1.36
77a -6.6604 103a 2.2280 1.22
78a -6.6382 96a 1.3861 2.19
78a -6.6382 98a 1.7442 2.84
78a -6.6382 101a 1.9459 1.64

151 singlet∆E (eV): 7.90Osc. strength : 2.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.2627 96a 1.3861 3.84
76a -7.0762 96a 1.3861 5.37
77a -6.6604 100a 1.8780 1.42
78a -6.6382 100a 1.8780 2.5
79a -6.4656 100a 1.8780 7.95
79a -6.4656 102a 2.1565 31.55
79a -6.4656 103a 2.2280 10.95
80a -5.9929 106a 2.4826 6.73
80a -5.9929 107a 2.5418 1.33
80a -5.9929 109a 2.7601 5.51

152 singlet∆E (eV): 7.92Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.2627 92a 0.9957 1.8
75a -7.2627 93a 1.0379 4.99
75a -7.2627 96a 1.3861 1.43
76a -7.0762 93a 1.0379 1.07
76a -7.0762 97a 1.5367 20.75
79a -6.4656 102a 2.1565 11.15
79a -6.4656 103a 2.2280 27.37
80a -5.9929 108a 2.6531 8.64
80a -5.9929 109a 2.7601 6.73

153 singlet∆E (eV): 7.94Osc. strength : 4.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.0059 81a -1.0183 4.31
70a -9.5566 82a -0.8115 41.18
70a -9.5566 83a -0.5943 37.11
77a -6.6604 100a 1.8780 1.98
80a -5.9929 105a 2.3679 1.37
80a -5.9929 108a 2.6531 2.28

154 singlet∆E (eV): 7.95Osc. strength : 3.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.5566 82a -0.8115 3.33
70a -9.5566 83a -0.5943 2.47
76a -7.0762 98a 1.7442 1.61
79a -6.4656 99a 1.8228 1.36
79a -6.4656 102a 2.1565 1.81
79a -6.4656 103a 2.2280 3.21
79a -6.4656 104a 2.3014 3.48
80a -5.9929 105a 2.3679 1.44
80a -5.9929 106a 2.4826 1.55
80a -5.9929 107a 2.5418 1.93

155 singlet∆E (eV): 7.97Osc. strength : 8.83E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 86a 0.1310 1.89
71a -8.4464 87a 0.3391 54.57
72a -8.2540 88a 0.4269 2.72
72a -8.2540 89a 0.6685 16.35
72a -8.2540 90a 0.7898 2.36
74a -7.9967 89a 0.6685 2
75a -7.2627 94a 1.0653 1.33
75a -7.2627 96a 1.3861 1.49
76a -7.0762 96a 1.3861 2.05

156 singlet∆E (eV): 7.99Osc. strength : 7.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 87a 0.3391 2.23
74a -7.9967 89a 0.6685 1.4
75a -7.2627 96a 1.3861 25.44
75a -7.2627 97a 1.5367 1.93
76a -7.0762 94a 1.0653 1.04
76a -7.0762 96a 1.3861 1.68
76a -7.0762 98a 1.7442 3.51
76a -7.0762 100a 1.8780 1.53
79a -6.4656 101a 1.9459 1.68
79a -6.4656 104a 2.3014 18.58

157 singlet∆E (eV): 8.01Osc. strength : 1.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 86a 0.1310 8.32
71a -8.4464 87a 0.3391 3.69
72a -8.2540 88a 0.4269 50.34
72a -8.2540 90a 0.7898 2.29
74a -7.9967 89a 0.6685 3.15
75a -7.2627 96a 1.3861 8.72
76a -7.0762 97a 1.5367 3.01
79a -6.4656 102a 2.1565 1.95
79a -6.4656 104a 2.3014 1.74
80a -5.9929 109a 2.7601 1.73

158 singlet∆E (eV): 8.01Osc. strength : 2.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 86a 0.1310 1.88
71a -8.4464 87a 0.3391 1.66
72a -8.2540 88a 0.4269 8.3
74a -7.9967 89a 0.6685 1.29
75a -7.2627 92a 0.9957 1.19
75a -7.2627 96a 1.3861 9.28
75a -7.2627 98a 1.7442 1.16
76a -7.0762 97a 1.5367 23.81
76a -7.0762 98a 1.7442 2.9
79a -6.4656 102a 2.1565 8.2

159 singlet∆E (eV): 8.01Osc. strength : 4.84E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 86a 0.1310 1.64
72a -8.2540 88a 0.4269 5.1
75a -7.2627 96a 1.3861 19.34
76a -7.0762 96a 1.3861 1.91
76a -7.0762 97a 1.5367 8.63
79a -6.4656 102a 2.1565 2.58
79a -6.4656 103a 2.2280 3.05
79a -6.4656 104a 2.3014 6.98
80a -5.9929 108a 2.6531 1.97
80a -5.9929 109a 2.7601 25.15

160 singlet∆E (eV): 8.03Osc. strength : 9.53E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.0809 86a 0.1310 3.28
73a -8.0809 96a 1.3861 1.05
74a -7.9967 89a 0.6685 58.04
74a -7.9967 94a 1.0653 2.39
74a -7.9967 95a 1.0953 1.68
75a -7.2627 96a 1.3861 2.89
76a -7.0762 97a 1.5367 3.92
76a -7.0762 98a 1.7442 1.42
79a -6.4656 102a 2.1565 1.19
79a -6.4656 103a 2.2280 4.19

161 singlet∆E (eV): 8.04Osc. strength : 4.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.0059 81a -1.0183 1.26
71a -8.4464 86a 0.1310 1
72a -8.2540 88a 0.4269 2.95
74a -7.9967 89a 0.6685 6.51
75a -7.2627 96a 1.3861 4.22
75a -7.2627 97a 1.5367 4.92
76a -7.0762 96a 1.3861 1.54
76a -7.0762 97a 1.5367 12.04
76a -7.0762 98a 1.7442 1.3
79a -6.4656 103a 2.2280 24.16

162 singlet∆E (eV): 8.05Osc. strength : 9.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -7.9967 89a 0.6685 1.46
75a -7.2627 97a 1.5367 3.95
76a -7.0762 99a 1.8228 2.47
77a -6.6604 98a 1.7442 2.83
77a -6.6604 100a 1.8780 4.46
77a -6.6604 101a 1.9459 4.84
77a -6.6604 102a 2.1565 4.64
78a -6.6382 97a 1.5367 1.73
78a -6.6382 100a 1.8780 3.82
78a -6.6382 101a 1.9459 45.38

163 singlet∆E (eV): 8.07Osc. strength : 8.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.2627 97a 1.5367 2.76
77a -6.6604 97a 1.5367 1.43
77a -6.6604 98a 1.7442 3.39
77a -6.6604 100a 1.8780 3.91
77a -6.6604 101a 1.9459 41.98
78a -6.6382 98a 1.7442 6.57
78a -6.6382 101a 1.9459 18.74
78a -6.6382 102a 2.1565 3.84
79a -6.4656 105a 2.3679 2.32
80a -5.9929 110a 2.8592 2.04

164 singlet∆E (eV): 8.08Osc. strength : 9.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -10.2646 82a -0.8115 1.43
69a -10.0059 81a -1.0183 41.27
70a -9.5566 82a -0.8115 1.25
70a -9.5566 84a -0.3306 4.04
74a -7.9967 89a 0.6685 1.22
75a -7.2627 97a 1.5367 4.5
76a -7.0762 99a 1.8228 1.37
77a -6.6604 100a 1.8780 2.13
77a -6.6604 101a 1.9459 8.92
78a -6.6382 100a 1.8780 2.65

165 singlet∆E (eV): 8.08Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.0059 81a -1.0183 38.73
70a -9.5566 82a -0.8115 2.29
70a -9.5566 84a -0.3306 3.96
74a -7.9967 89a 0.6685 1.91
75a -7.2627 97a 1.5367 1.67
76a -7.0762 98a 1.7442 2.09
76a -7.0762 99a 1.8228 2.64
77a -6.6604 100a 1.8780 3.35
77a -6.6604 101a 1.9459 4.41
78a -6.6382 100a 1.8780 2.48

166 singlet∆E (eV): 8.09Osc. strength : 5.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.0059 83a -0.5943 6.31
70a -9.5566 84a -0.3306 48.22
76a -7.0762 98a 1.7442 10.03
76a -7.0762 99a 1.8228 1.16
78a -6.6382 101a 1.9459 1.37
79a -6.4656 104a 2.3014 1.58
79a -6.4656 105a 2.3679 5.25
80a -5.9929 109a 2.7601 4.05
80a -5.9929 111a 2.8850 2.96

167 singlet∆E (eV): 8.10Osc. strength : 7.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.0059 83a -0.5943 1.39
70a -9.5566 84a -0.3306 12.27
73a -8.0809 89a 0.6685 49.99
73a -8.0809 92a 0.9957 1.35
73a -8.0809 93a 1.0379 1.31
73a -8.0809 94a 1.0653 2.06
74a -7.9967 86a 0.1310 1.75
74a -7.9967 96a 1.3861 1.14
75a -7.2627 96a 1.3861 1.2
75a -7.2627 97a 1.5367 3.41

168 singlet∆E (eV): 8.10Osc. strength : 3.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.0059 83a -0.5943 1.13
70a -9.5566 84a -0.3306 11.32
73a -8.0809 89a 0.6685 21.23
73a -8.0809 92a 0.9957 1.14
73a -8.0809 94a 1.0653 1.15
75a -7.2627 97a 1.5367 18.17
76a -7.0762 98a 1.7442 8.73
79a -6.4656 104a 2.3014 1.88
79a -6.4656 107a 2.5418 1.34
80a -5.9929 109a 2.7601 7.11

169 singlet∆E (eV): 8.13Osc. strength : 2.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.5566 84a -0.3306 1.74
71a -8.4464 88a 0.4269 1.19
73a -8.0809 87a 0.3391 3.45
73a -8.0809 90a 0.7898 1.62
73a -8.0809 91a 0.8621 1.19
74a -7.9967 87a 0.3391 1.14
74a -7.9967 90a 0.7898 46.49
74a -7.9967 91a 0.8621 1.22
74a -7.9967 93a 1.0379 2.15
75a -7.2627 97a 1.5367 3.81

170 singlet∆E (eV): 8.14Osc. strength : 6.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 87a 0.3391 2.06
71a -8.4464 88a 0.4269 5.46
73a -8.0809 87a 0.3391 1.13
73a -8.0809 90a 0.7898 1.39
74a -7.9967 90a 0.7898 20.03
74a -7.9967 91a 0.8621 1.1
75a -7.2627 97a 1.5367 16.92
76a -7.0762 98a 1.7442 4.37
77a -6.6604 101a 1.9459 1.64
77a -6.6604 102a 2.1565 4.1

171 singlet∆E (eV): 8.15Osc. strength : 2.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 88a 0.4269 35.57
72a -8.2540 91a 0.8621 1.14
72a -8.2540 92a 0.9957 1.82
72a -8.2540 93a 1.0379 1.64
74a -7.9967 92a 0.9957 1.04
77a -6.6604 101a 1.9459 4.25
77a -6.6604 102a 2.1565 10.58
77a -6.6604 103a 2.2280 2.15
78a -6.6382 101a 1.9459 1.33
78a -6.6382 102a 2.1565 9.7

172 singlet∆E (eV): 8.15Osc. strength : 5.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 88a 0.4269 27.05
72a -8.2540 91a 0.8621 1.11
72a -8.2540 92a 0.9957 1.43
72a -8.2540 93a 1.0379 1.38
75a -7.2627 97a 1.5367 11.44
76a -7.0762 98a 1.7442 2.28
76a -7.0762 100a 1.8780 1.88
77a -6.6604 101a 1.9459 1.65
77a -6.6604 102a 2.1565 4.07
77a -6.6604 103a 2.2280 1.51

173 singlet∆E (eV): 8.16Osc. strength : 1.94E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.0059 82a -0.8115 1.76
76a -7.0762 100a 1.8780 1.67
77a -6.6604 101a 1.9459 1.42
77a -6.6604 102a 2.1565 10.6
78a -6.6382 102a 2.1565 3.32
78a -6.6382 105a 2.3679 1.55
79a -6.4656 103a 2.2280 2.29
79a -6.4656 104a 2.3014 17.65
79a -6.4656 105a 2.3679 4.74
79a -6.4656 107a 2.5418 1.34

174 singlet∆E (eV): 8.18Osc. strength : 5.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -7.9967 90a 0.7898 1.13
76a -7.0762 100a 1.8780 3.68
76a -7.0762 101a 1.9459 1.96
77a -6.6604 102a 2.1565 2.96
77a -6.6604 103a 2.2280 1.12
78a -6.6382 102a 2.1565 5.05
78a -6.6382 103a 2.2280 3.65
78a -6.6382 105a 2.3679 4.63
79a -6.4656 105a 2.3679 3.52
79a -6.4656 106a 2.4826 24.04

175 singlet∆E (eV): 8.19Osc. strength : 4.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.0809 87a 0.3391 2.49
73a -8.0809 90a 0.7898 42.14
73a -8.0809 91a 0.8621 1.73
74a -7.9967 87a 0.3391 2.17
74a -7.9967 90a 0.7898 2.57
74a -7.9967 91a 0.8621 7.11
74a -7.9967 93a 1.0379 1.34
77a -6.6604 102a 2.1565 3.5
77a -6.6604 103a 2.2280 1.39
77a -6.6604 105a 2.3679 1.03

176 singlet∆E (eV): 8.20Osc. strength : 2.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.0059 82a -0.8115 1.04
71a -8.4464 88a 0.4269 1.75
73a -8.0809 90a 0.7898 13.96
74a -7.9967 87a 0.3391 1.32
74a -7.9967 89a 0.6685 1.28
74a -7.9967 91a 0.8621 3.82
74a -7.9967 92a 0.9957 9.68
74a -7.9967 93a 1.0379 1.86
74a -7.9967 95a 1.0953 2.45
75a -7.2627 98a 1.7442 2.32

177 singlet∆E (eV): 8.21Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.0809 87a 0.3391 1.76
73a -8.0809 90a 0.7898 1.8
73a -8.0809 92a 0.9957 4
74a -7.9967 89a 0.6685 1.55
74a -7.9967 91a 0.8621 1.89
74a -7.9967 92a 0.9957 44.37
74a -7.9967 93a 1.0379 7.49
74a -7.9967 94a 1.0653 1.63
74a -7.9967 95a 1.0953 4.83
76a -7.0762 100a 1.8780 1.13

178 singlet∆E (eV): 8.22Osc. strength : 4.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -10.2646 81a -1.0183 5.13
69a -10.0059 82a -0.8115 33.55
69a -10.0059 83a -0.5943 23.26
70a -9.5566 84a -0.3306 6.2
76a -7.0762 98a 1.7442 2.35
77a -6.6604 105a 2.3679 1.19
78a -6.6382 105a 2.3679 3.35
79a -6.4656 105a 2.3679 2
80a -5.9929 110a 2.8592 3.53
80a -5.9929 114a 3.0678 2.19

179 singlet∆E (eV): 8.22Osc. strength : 4.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.0059 82a -0.8115 3.63
73a -8.0809 90a 0.7898 2.77
76a -7.0762 98a 1.7442 6
76a -7.0762 99a 1.8228 6.87
77a -6.6604 100a 1.8780 1.11
77a -6.6604 105a 2.3679 1.1
78a -6.6382 103a 2.2280 2.26
78a -6.6382 104a 2.3014 2.75
79a -6.4656 105a 2.3679 2.31
79a -6.4656 106a 2.4826 1.3

180 singlet∆E (eV): 8.23Osc. strength : 4.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.0059 82a -0.8115 1.77
69a -10.0059 83a -0.5943 1.41
75a -7.2627 98a 1.7442 1.91
76a -7.0762 99a 1.8228 1.02
76a -7.0762 100a 1.8780 1.22
77a -6.6604 99a 1.8228 3.22
77a -6.6604 100a 1.8780 2.59
77a -6.6604 103a 2.2280 12.42
77a -6.6604 105a 2.3679 16.91
77a -6.6604 110a 2.8592 3.07

181 singlet∆E (eV): 8.24Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 88a 0.4269 1.55
73a -8.0809 88a 0.4269 1.37
73a -8.0809 93a 1.0379 2.16
73a -8.0809 94a 1.0653 1.05
74a -7.9967 91a 0.8621 20.83
74a -7.9967 93a 1.0379 13.81
74a -7.9967 94a 1.0653 1.14
76a -7.0762 98a 1.7442 1.02
77a -6.6604 102a 2.1565 5.83
77a -6.6604 104a 2.3014 8.68

182 singlet∆E (eV): 8.24Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.0059 82a -0.8115 1.03
69a -10.0059 83a -0.5943 1.82
71a -8.4464 88a 0.4269 1.75
73a -8.0809 91a 0.8621 1.2
73a -8.0809 94a 1.0653 1.23
74a -7.9967 91a 0.8621 21.62
74a -7.9967 93a 1.0379 6.11
74a -7.9967 94a 1.0653 1.92
75a -7.2627 98a 1.7442 6.83
76a -7.0762 101a 1.9459 1.66

183 singlet∆E (eV): 8.25Osc. strength : 5.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.2627 96a 1.3861 1.18
75a -7.2627 98a 1.7442 8.42
76a -7.0762 98a 1.7442 7.3
76a -7.0762 99a 1.8228 20.32
76a -7.0762 100a 1.8780 6.86
76a -7.0762 103a 2.2280 1.4
76a -7.0762 104a 2.3014 1.06
77a -6.6604 105a 2.3679 2.81
79a -6.4656 105a 2.3679 5.31
79a -6.4656 107a 2.5418 4.57

184 singlet∆E (eV): 8.25Osc. strength : 2.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -7.9967 91a 0.8621 3.25
74a -7.9967 93a 1.0379 4.65
75a -7.2627 98a 1.7442 16.48
75a -7.2627 100a 1.8780 1.53
76a -7.0762 98a 1.7442 3.79
76a -7.0762 100a 1.8780 2.48
76a -7.0762 101a 1.9459 2.12
76a -7.0762 102a 2.1565 1.06
76a -7.0762 103a 2.2280 1.75
77a -6.6604 99a 1.8228 2.28

185 singlet∆E (eV): 8.26Osc. strength : 2.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.2627 97a 1.5367 1.12
75a -7.2627 98a 1.7442 5.36
75a -7.2627 100a 1.8780 1.14
76a -7.0762 100a 1.8780 2.22
77a -6.6604 102a 2.1565 9.33
77a -6.6604 103a 2.2280 1.77
78a -6.6382 100a 1.8780 1.76
78a -6.6382 102a 2.1565 4.92
78a -6.6382 103a 2.2280 3.91
78a -6.6382 104a 2.3014 1.87

186 singlet∆E (eV): 8.27Osc. strength : 7.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.0059 83a -0.5943 1.98
73a -8.0809 89a 0.6685 2.73
73a -8.0809 90a 0.7898 2.92
73a -8.0809 92a 0.9957 6.15
73a -8.0809 93a 1.0379 15.75
73a -8.0809 95a 1.0953 3.6
74a -7.9967 91a 0.8621 6.39
74a -7.9967 93a 1.0379 1.52
74a -7.9967 94a 1.0653 1.75
76a -7.0762 100a 1.8780 1.33

187 singlet∆E (eV): 8.28Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.0809 93a 1.0379 2.21
75a -7.2627 98a 1.7442 3.78
76a -7.0762 98a 1.7442 3.97
76a -7.0762 99a 1.8228 6.72
76a -7.0762 101a 1.9459 2.25
77a -6.6604 103a 2.2280 1.97
77a -6.6604 105a 2.3679 1.12
78a -6.6382 102a 2.1565 2.32
78a -6.6382 103a 2.2280 1.51
79a -6.4656 105a 2.3679 1.77

188 singlet∆E (eV): 8.29Osc. strength : 4.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -7.9967 92a 0.9957 2.01
77a -6.6604 99a 1.8228 4.96
77a -6.6604 102a 2.1565 6.9
77a -6.6604 103a 2.2280 25.34
77a -6.6604 105a 2.3679 14.03
78a -6.6382 99a 1.8228 2.87
78a -6.6382 100a 1.8780 1.76
78a -6.6382 102a 2.1565 6.6
78a -6.6382 103a 2.2280 6.69
78a -6.6382 104a 2.3014 1

189 singlet∆E (eV): 8.29Osc. strength : 1.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.0059 83a -0.5943 1.46
72a -8.2540 89a 0.6685 2.99
73a -8.0809 89a 0.6685 1.54
73a -8.0809 90a 0.7898 1.9
73a -8.0809 92a 0.9957 3.77
73a -8.0809 93a 1.0379 14.57
74a -7.9967 91a 0.8621 1.84
74a -7.9967 92a 0.9957 1.09
74a -7.9967 93a 1.0379 4.08
74a -7.9967 95a 1.0953 1.04

190 singlet∆E (eV): 8.30Osc. strength : 6.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.0059 83a -0.5943 1.04
71a -8.4464 87a 0.3391 7.47
72a -8.2540 89a 0.6685 26.09
73a -8.0809 91a 0.8621 7.67
73a -8.0809 92a 0.9957 4.09
74a -7.9967 94a 1.0653 3.16
76a -7.0762 99a 1.8228 1.81
77a -6.6604 103a 2.2280 1.56
77a -6.6604 105a 2.3679 4.64
78a -6.6382 99a 1.8228 1.3

191 singlet∆E (eV): 8.30Osc. strength : 3.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 87a 0.3391 4.45
72a -8.2540 89a 0.6685 28.63
72a -8.2540 90a 0.7898 4.41
72a -8.2540 92a 0.9957 1.05
73a -8.0809 89a 0.6685 1.12
73a -8.0809 91a 0.8621 13.66
73a -8.0809 92a 0.9957 4.95
73a -8.0809 93a 1.0379 2.37
73a -8.0809 95a 1.0953 1.35
74a -7.9967 94a 1.0653 2.54

192 singlet∆E (eV): 8.31Osc. strength : 3.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.0809 91a 0.8621 16.09
73a -8.0809 93a 1.0379 1.26
74a -7.9967 93a 1.0379 1.03
74a -7.9967 94a 1.0653 5.81
76a -7.0762 99a 1.8228 12.47
76a -7.0762 102a 2.1565 2.49
77a -6.6604 104a 2.3014 1.58
79a -6.4656 104a 2.3014 3.05
79a -6.4656 105a 2.3679 5.71
80a -5.9929 111a 2.8850 8.79

193 singlet∆E (eV): 8.32Osc. strength : 8.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.0809 91a 0.8621 13.84
73a -8.0809 93a 1.0379 4.46
74a -7.9967 93a 1.0379 5.46
74a -7.9967 94a 1.0653 5.53
74a -7.9967 95a 1.0953 2.28
77a -6.6604 99a 1.8228 1.31
77a -6.6604 103a 2.2280 10.01
77a -6.6604 104a 2.3014 1.97
77a -6.6604 105a 2.3679 5.63
78a -6.6382 98a 1.7442 1.91

194 singlet∆E (eV): 8.33Osc. strength : 2.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -11.0202 81a -1.0183 1.41
66a -11.0048 82a -0.8115 1.32
67a -10.4638 81a -1.0183 1.08
68a -10.2646 81a -1.0183 22.48
69a -10.0059 82a -0.8115 7.31
69a -10.0059 83a -0.5943 28.73
70a -9.5566 84a -0.3306 1.89
74a -7.9967 95a 1.0953 2.51
75a -7.2627 98a 1.7442 1.16
76a -7.0762 99a 1.8228 1.64

195 singlet∆E (eV): 8.33Osc. strength : 2.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -10.2646 81a -1.0183 3.65
69a -10.0059 82a -0.8115 1.59
69a -10.0059 83a -0.5943 7.21
72a -8.2540 89a 0.6685 2.03
73a -8.0809 93a 1.0379 1.19
74a -7.9967 93a 1.0379 1.91
74a -7.9967 95a 1.0953 2.86
75a -7.2627 98a 1.7442 1.92
76a -7.0762 99a 1.8228 2.25
76a -7.0762 100a 1.8780 3.62

196 singlet∆E (eV): 8.34Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -10.2646 81a -1.0183 1.34
73a -8.0809 91a 0.8621 6.24
73a -8.0809 93a 1.0379 5.69
73a -8.0809 94a 1.0653 1.63
73a -8.0809 95a 1.0953 1.54
74a -7.9967 95a 1.0953 4.82
75a -7.2627 98a 1.7442 1.76
76a -7.0762 99a 1.8228 1.03
77a -6.6604 98a 1.7442 2.88
77a -6.6604 100a 1.8780 1.08

197 singlet∆E (eV): 8.35Osc. strength : 2.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 87a 0.3391 1.11
71a -8.4464 89a 0.6685 2.47
71a -8.4464 92a 0.9957 1.75
72a -8.2540 89a 0.6685 1.64
72a -8.2540 91a 0.8621 3.24
72a -8.2540 92a 0.9957 4.22
73a -8.0809 88a 0.4269 1.3
73a -8.0809 92a 0.9957 1.29
74a -7.9967 92a 0.9957 10.12
74a -7.9967 93a 1.0379 3.42

198 singlet∆E (eV): 8.36Osc. strength : 9.68E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.0059 83a -0.5943 1.13
71a -8.4464 86a 0.1310 1.62
71a -8.4464 87a 0.3391 1.16
71a -8.4464 92a 0.9957 1.35
72a -8.2540 90a 0.7898 10.74
72a -8.2540 92a 0.9957 8.72
72a -8.2540 93a 1.0379 16.75
72a -8.2540 94a 1.0653 1.71
72a -8.2540 95a 1.0953 2.95
73a -8.0809 93a 1.0379 2.58

199 singlet∆E (eV): 8.37Osc. strength : 1.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -10.2646 81a -1.0183 2.63
71a -8.4464 87a 0.3391 2.79
72a -8.2540 89a 0.6685 2.99
72a -8.2540 90a 0.7898 12.3
72a -8.2540 91a 0.8621 1.69
72a -8.2540 93a 1.0379 2.35
73a -8.0809 93a 1.0379 1.31
74a -7.9967 93a 1.0379 1.43
74a -7.9967 95a 1.0953 1.19
79a -6.4656 104a 2.3014 1.57

200 singlet∆E (eV): 8.37Osc. strength : 8.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.4464 91a 0.8621 3.05
71a -8.4464 93a 1.0379 2.24
72a -8.2540 90a 0.7898 10.25
72a -8.2540 91a 0.8621 3.97
72a -8.2540 92a 0.9957 2.83
72a -8.2540 93a 1.0379 8.64
72a -8.2540 94a 1.0653 2.6
73a -8.0809 93a 1.0379 4.23
73a -8.0809 94a 1.0653 1.85
74a -7.9967 93a 1.0379 4.53

Final results

Total Energy -1662.69174765 Eh
Final Single Point Energy -1662.58198027
CPCM Dielectric -0.05211125 Eh
Nuclear Repulsion 1848.06432094 Eh

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