GENERAL INFO

Title: /Principal_dataset/3h 3h-f-cation_methanol__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328740
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H14Cl2N6O2S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
S1 C22 1.646488
S2 C20 1.647987
Cl3 C11 1.726287
N4 C23 1.441982
N4 H41 1.028298
N4 H27 1.025068
N4 H28 1.060346
N5 C17 1.437954
N5 H40 1.027083
N5 H30 1.025386
N5 H29 1.068646
O6 C26 1.230988
O7 C16 1.230184
C8 C15 1.510775
C8 H31 1.091497
C8 C12 1.514750
C8 C25 1.505359
C9 C10 1.383702
C9 H32 1.082626
C9 C11 1.382703
C10 H33 1.081014
C10 C12 1.389847
C11 C13 1.383130
C12 C14 1.397693
C13 H34 1.082076
C13 C14 1.383708
C14 Cl35 1.730880
C15 C16 1.448461
C15 C17 1.347633
C16 N18 1.369048
C17 N19 1.352796
N18 H39 1.014892
N18 C20 1.359032
N19 H38 1.015573
N19 C20 1.361439
N21 C23 1.349019
N21 H37 1.015519
N21 C22 1.363687
C22 N24 1.358645
C23 C25 1.351381
N24 C26 1.370448
N24 H36 1.015374
C25 C26 1.444523

Solvation input

CPCM Dielectric -0.38047292Eh

Parameters:
Epsilon 32.6130
Refrac 1.3288
Epsilon function type CPCM

Radii (Å):
S 2.4900
Cl 2.3800
N 1.8900
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2773.98485650 Eh
Nuclear Repulsion 3245.19967615 Eh
Electronic Energy -6019.18453265 Eh
One Electron Energy -10209.85620219 Eh
Two Electron Energy 4190.67166954 Eh
Potential Energy -5539.40944078 Eh
Kinetic Energy 2765.42458428 Eh
Virial Ratio 2.00309546

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 2.66764 -1.85536 0.81228
y -2.93069 1.05817 -1.87252
z -12.95892 11.40671 -1.55221
μ [Debye] 6.51785

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 -101.943510 0.00 0 0.0000
1 singlet -101.808762 3.67 29574 338.142 2.32E-04 2.37E-02 -1.94E-03 -4.49E-02 5.08E-02
2 singlet -101.807698 3.70 29807 335.493 9.64E-05 -2.94E-02 7.76E-03 -1.16E-02 3.27E-02
3 singlet -101.797909 3.96 31956 312.938 2.85E-01 -1.40 8.66E-01 4.59E-01 1.71
4 singlet -101.791545 4.14 33352 299.832 3.39E-02 1.61E-01 -2.40E-02 5.55E-01 5.79E-01
5 singlet -101.790485 4.16 33585 297.754 2.16E-03 -9.32E-02 3.69E-02 -1.05E-01 1.45E-01
6 singlet -101.789062 4.20 33897 295.011 5.35E-04 1.65E-02 -4.13E-02 5.67E-02 7.21E-02
7 singlet -101.786911 4.26 34369 290.960 5.41E-03 -2.09E-02 1.52E-01 1.67E-01 2.27E-01
8 singlet -101.783462 4.36 35126 284.689 5.60E-03 2.20E-01 1.67E-02 6.17E-02 2.29E-01
9 singlet -101.779449 4.46 36007 277.725 1.00E-04 -1.84E-02 -2.20E-02 9.90E-03 3.03E-02
10 singlet -101.777941 4.51 36338 275.196 7.73E-02 7.46E-01 -5.10E-02 -3.74E-01 8.37E-01
11 singlet -101.775247 4.58 36929 270.789 7.07E-03 2.43E-01 -6.03E-02 -1.29E-02 2.51E-01
12 singlet -101.772689 4.65 37491 266.735 3.81E-02 -5.72E-01 8.28E-02 -1.91E-02 5.79E-01
13 singlet -101.772359 4.66 37563 266.221 2.89E-02 -4.66E-01 1.34E-01 1.35E-01 5.03E-01
14 singlet -101.768079 4.77 38503 259.725 3.67E-01 1.66 -3.23E-01 -5.08E-01 1.77
15 singlet -101.763316 4.90 39548 252.861 3.35E-01 1.36 -3.27E-01 9.00E-01 1.67
16 singlet -101.760179 4.99 40236 248.533 4.93E-02 -1.35E-01 9.09E-02 6.13E-01 6.35E-01
17 singlet -101.759830 5.00 40313 248.061 7.31E-04 7.07E-02 8.08E-03 3.01E-02 7.73E-02
18 singlet -101.758427 5.04 40621 246.181 2.20E-01 3.73E-02 1.98E-02 1.33 1.33
19 singlet -101.756531 5.09 41037 243.685 1.98E-01 6.83E-01 -1.84E-01 -1.04 1.26
20 singlet -101.756099 5.10 41132 243.124 7.62E-03 1.46E-01 -2.08E-02 1.97E-01 2.47E-01
21 singlet -101.754717 5.14 41435 241.344 1.23E-01 -8.74E-01 3.13E-01 -3.44E-01 9.90E-01
22 singlet -101.754107 5.15 41569 240.566 1.62E-01 -4.45E-01 1.36E-01 1.03 1.13
23 singlet -101.749750 5.27 42525 235.156 4.01E-02 -4.61E-01 2.93E-01 -1.07E-01 5.57E-01
24 singlet -101.745546 5.39 43448 230.162 4.59E-03 7.32E-02 -1.50E-01 8.31E-02 1.86E-01
25 singlet -101.744109 5.43 43763 228.505 1.18E-02 2.14E-01 8.36E-02 -1.90E-01 2.98E-01
26 singlet -101.743596 5.44 43876 227.918 6.47E-03 -1.45E-01 1.41E-01 -8.71E-02 2.20E-01
27 singlet -101.741243 5.50 44392 225.266 5.62E-03 -1.70E-01 9.97E-02 -5.31E-02 2.04E-01
28 singlet -101.740281 5.53 44603 224.200 3.12E-02 4.63E-02 -3.01E-01 -3.70E-01 4.80E-01
29 singlet -101.739228 5.56 44835 223.045 2.67E-03 -3.50E-02 -1.33E-01 -2.35E-02 1.40E-01
30 singlet -101.738597 5.58 44973 222.357 4.45E-03 -3.02E-02 1.47E-01 -9.96E-02 1.80E-01
31 singlet -101.738398 5.58 45017 222.142 5.99E-04 4.05E-02 -2.04E-02 4.81E-02 6.61E-02
32 singlet -101.737926 5.59 45120 221.632 7.04E-03 1.10E-02 -7.02E-02 -2.15E-01 2.26E-01
33 singlet -101.736138 5.64 45513 219.721 1.16E-03 3.88E-03 -3.99E-02 -8.26E-02 9.18E-02
34 singlet -101.735452 5.66 45663 218.996 1.73E-02 -2.36E-01 6.25E-02 2.54E-01 3.53E-01
35 singlet -101.734280 5.69 45921 217.769 1.58E-03 8.88E-02 -5.22E-02 2.72E-02 1.06E-01
36 singlet -101.732451 5.74 46322 215.882 1.35E-03 6.46E-02 6.87E-02 -2.69E-02 9.81E-02
37 singlet -101.731128 5.78 46612 214.538 1.53E-02 -8.83E-02 1.16E-01 2.95E-01 3.29E-01
38 singlet -101.729714 5.82 46923 213.119 3.23E-02 -7.91E-02 2.10E-01 -4.19E-01 4.76E-01
39 singlet -101.728582 5.85 47171 211.997 2.55E-02 2.12E-01 3.31E-02 -3.63E-01 4.22E-01
40 singlet -101.727610 5.87 47384 211.042 3.82E-02 2.86E-01 -7.98E-02 -4.21E-01 5.15E-01
41 singlet -101.726418 5.91 47646 209.884 8.04E-03 1.25E-02 2.20E-01 8.10E-02 2.35E-01
42 singlet -101.725688 5.93 47806 209.180 3.83E-02 2.59E-01 4.17E-01 1.49E-01 5.13E-01
43 singlet -101.724603 5.96 48044 208.143 5.51E-02 2.10E-01 5.62E-01 -1.31E-01 6.14E-01
44 singlet -101.722545 6.01 48496 206.204 3.38E-02 2.60E-01 -1.12E-01 3.86E-01 4.79E-01
45 singlet -101.720721 6.06 48896 204.516 1.25E-02 -2.43E-01 1.54E-01 3.29E-02 2.90E-01
46 singlet -101.717103 6.16 49690 201.248 3.64E-02 3.00E-01 -2.42E-01 -3.03E-01 4.91E-01
47 singlet -101.715815 6.20 49973 200.110 2.36E-03 -9.28E-02 -6.22E-02 -5.57E-02 1.24E-01
48 singlet -101.714569 6.23 50247 199.021 6.79E-02 4.16E-01 -4.98E-01 -1.51E-01 6.67E-01
49 singlet -101.714287 6.24 50308 198.776 2.17E-02 -3.46E-01 -3.71E-02 -1.43E-01 3.76E-01
50 singlet -101.713252 6.27 50536 197.882 6.29E-02 1.61E-02 -6.28E-01 1.20E-01 6.40E-01
51 singlet -101.712835 6.28 50627 197.524 3.04E-02 2.98E-01 -3.29E-01 8.20E-03 4.44E-01
52 singlet -101.709606 6.36 51336 194.798 9.47E-02 -4.42E-01 5.00E-01 4.01E-01 7.79E-01
53 singlet -101.709532 6.37 51352 194.736 2.17E-01 -7.88E-01 8.16E-01 3.20E-01 1.17
54 singlet -101.708447 6.40 51590 193.837 6.95E-03 1.70E-01 8.99E-02 8.50E-02 2.10E-01
55 singlet -101.708176 6.40 51650 193.614 6.74E-02 2.70E-01 4.62E-01 3.77E-01 6.55E-01
56 singlet -101.707672 6.42 51760 193.200 4.58E-02 -1.67E-01 -4.82E-01 -1.74E-01 5.39E-01
57 singlet -101.707058 6.43 51895 192.698 2.46E-02 -3.94E-01 -2.22E-02 8.76E-03 3.95E-01
58 singlet -101.706686 6.44 51977 192.396 8.22E-02 -1.02E-01 -6.27E-01 -3.41E-01 7.21E-01
59 singlet -101.705775 6.47 52177 191.658 7.18E-02 -2.11E-01 5.45E-01 3.33E-01 6.73E-01
60 singlet -101.705647 6.47 52205 191.555 1.51E-02 2.21E-02 2.99E-01 -7.27E-02 3.09E-01
61 singlet -101.705467 6.48 52244 191.411 3.95E-01 -8.59E-01 -6.86E-01 -1.13 1.57
62 singlet -101.704730 6.50 52406 190.820 8.23E-03 1.25E-01 -8.95E-02 -1.67E-01 2.27E-01
63 singlet -101.704398 6.51 52479 190.555 1.85E-01 -4.53E-01 -2.15E-01 9.53E-01 1.07
64 singlet -101.703290 6.54 52722 189.676 3.00E-01 -1.03 -8.04E-01 -4.00E-01 1.36
65 singlet -101.702673 6.55 52857 189.190 2.46E-01 -5.50E-01 -4.35E-01 -1.02 1.23
66 singlet -101.702136 6.57 52975 188.769 1.21E-02 2.09E-01 -1.72E-01 4.57E-02 2.75E-01
67 singlet -101.701321 6.59 53154 188.134 1.40E-02 -8.43E-02 2.82E-01 1.71E-02 2.95E-01
68 singlet -101.700457 6.61 53344 187.465 3.22E-03 1.30E-01 5.14E-02 -1.71E-02 1.40E-01
69 singlet -101.700305 6.62 53377 187.348 3.06E-02 -5.91E-02 3.58E-01 2.38E-01 4.34E-01
70 singlet -101.699916 6.63 53463 187.048 3.81E-02 2.51E-01 8.38E-02 4.05E-01 4.84E-01
71 singlet -101.699399 6.64 53576 186.653 7.79E-03 -2.14E-01 -4.42E-02 6.02E-03 2.18E-01
72 singlet -101.699217 6.65 53616 186.513 3.40E-02 1.17E-01 -4.20E-01 -1.36E-01 4.57E-01
73 singlet -101.697724 6.69 53944 185.381 1.03E-02 -1.89E-01 1.44E-01 -7.82E-02 2.50E-01
74 singlet -101.697015 6.71 54099 184.847 7.83E-03 -6.70E-02 4.49E-02 2.02E-01 2.18E-01
75 singlet -101.696887 6.71 54127 184.752 3.87E-03 1.90E-02 1.25E-01 8.67E-02 1.53E-01
76 singlet -101.696629 6.72 54184 184.559 4.78E-03 1.20E-02 -1.40E-01 9.54E-02 1.70E-01
77 singlet -101.696041 6.73 54313 184.120 4.40E-03 -2.90E-02 -1.59E-01 1.98E-02 1.63E-01
78 singlet -101.695284 6.75 54479 183.558 5.84E-02 3.20E-01 3.78E-01 3.27E-01 5.94E-01
79 singlet -101.694410 6.78 54671 182.914 2.43E-02 -8.95E-02 -3.73E-02 3.70E-01 3.83E-01
80 singlet -101.693688 6.80 54829 182.386 6.57E-03 1.37E-01 -3.73E-03 -1.43E-01 1.98E-01
81 singlet -101.693411 6.81 54890 182.184 2.61E-02 -5.86E-02 -3.34E-01 -2.03E-01 3.96E-01
82 singlet -101.692471 6.83 55097 181.501 1.84E-02 2.89E-01 -6.59E-03 1.63E-01 3.32E-01
83 singlet -101.691615 6.85 55284 180.885 4.15E-03 6.28E-02 -8.30E-02 1.17E-01 1.57E-01
84 singlet -101.691357 6.86 55341 180.700 2.19E-02 3.47E-01 9.91E-02 -2.56E-03 3.61E-01
85 singlet -101.691197 6.87 55376 180.585 2.94E-03 -1.59E-02 5.43E-02 1.19E-01 1.32E-01
86 singlet -101.690950 6.87 55430 180.408 1.92E-03 -9.71E-02 -3.07E-02 -3.20E-02 1.06E-01
87 singlet -101.690554 6.88 55517 180.126 1.18E-02 -3.54E-02 9.52E-02 -2.44E-01 2.64E-01
88 singlet -101.689657 6.91 55714 179.489 1.98E-02 -1.91E-01 3.22E-02 -2.82E-01 3.42E-01
89 singlet -101.689421 6.91 55766 179.323 3.64E-03 -1.23E-01 5.29E-02 -5.77E-02 1.46E-01
90 singlet -101.689361 6.92 55779 179.280 1.25E-02 -1.07E-01 1.76E-01 -1.77E-01 2.72E-01
91 singlet -101.688175 6.95 56039 178.448 1.63E-03 3.70E-03 9.22E-02 3.29E-02 9.80E-02
92 singlet -101.687818 6.96 56118 178.199 2.76E-03 -1.05E-02 1.20E-01 -4.02E-02 1.27E-01
93 singlet -101.687480 6.97 56192 177.963 3.00E-03 5.70E-02 -1.19E-01 -8.27E-03 1.32E-01
94 singlet -101.687137 6.98 56267 177.725 1.30E-02 -1.70E-01 2.10E-01 -5.60E-02 2.76E-01
95 singlet -101.686428 7.00 56423 177.235 8.24E-03 -9.58E-02 1.85E-01 -6.71E-02 2.19E-01
96 singlet -101.686268 7.00 56458 177.125 1.26E-02 7.03E-02 -2.58E-01 -4.78E-02 2.71E-01
97 singlet -101.686208 7.00 56471 177.084 4.44E-03 1.28E-01 9.58E-02 -9.23E-03 1.60E-01
98 singlet -101.685598 7.02 56605 176.665 6.41E-03 -4.66E-02 -6.07E-02 1.77E-01 1.93E-01
99 singlet -101.684680 7.04 56806 176.038 7.65E-03 5.12E-02 5.42E-02 -1.96E-01 2.10E-01
100 singlet -101.684159 7.06 56921 175.685 3.67E-03 8.43E-03 -3.02E-02 1.42E-01 1.45E-01
101 singlet -101.683196 7.08 57132 175.034 1.01E-03 -5.19E-02 -4.08E-02 -3.86E-02 7.65E-02
102 singlet -101.682504 7.10 57284 174.570 7.73E-03 -1.28E-01 1.48E-01 -7.72E-02 2.10E-01
103 singlet -101.682255 7.11 57339 174.404 6.80E-03 -1.81E-02 -1.91E-01 -4.72E-02 1.97E-01
104 singlet -101.681903 7.12 57416 174.170 1.58E-03 9.10E-02 6.34E-03 -2.71E-02 9.51E-02
105 singlet -101.681342 7.13 57539 173.797 4.22E-03 1.08E-01 5.06E-02 -9.97E-02 1.55E-01
106 singlet -101.680654 7.15 57690 173.342 8.60E-03 -1.46E-01 1.66E-01 -6.70E-04 2.21E-01
107 singlet -101.680264 7.16 57776 173.085 1.10E-03 -2.39E-02 -1.28E-02 -7.44E-02 7.93E-02
108 singlet -101.679390 7.19 57967 172.512 1.00E-03 1.08E-03 -2.51E-02 7.13E-02 7.56E-02
109 singlet -101.678781 7.20 58101 172.115 2.81E-03 -1.17E-01 2.89E-02 -3.70E-02 1.26E-01
110 singlet -101.678265 7.22 58214 171.780 7.56E-03 1.23E-01 1.10E-01 1.23E-01 2.06E-01
111 singlet -101.678051 7.22 58261 171.642 6.40E-03 7.45E-03 1.74E-01 7.43E-02 1.90E-01
112 singlet -101.677871 7.23 58301 171.526 4.82E-03 -5.72E-02 1.61E-02 1.53E-01 1.65E-01
113 singlet -101.677234 7.25 58441 171.116 1.84E-02 1.70E-01 6.28E-02 2.66E-01 3.22E-01
114 singlet -101.677028 7.25 58486 170.983 1.92E-02 2.35E-01 -1.92E-01 -1.25E-01 3.29E-01
115 singlet -101.677006 7.25 58491 170.969 7.18E-02 -4.71E-02 -6.33E-01 1.51E-02 6.35E-01
116 singlet -101.676291 7.27 58648 170.512 1.26E-02 -6.89E-02 -7.03E-02 2.48E-01 2.66E-01
117 singlet -101.676031 7.28 58705 170.346 1.02E-02 -1.97E-01 4.20E-02 1.29E-01 2.40E-01
118 singlet -101.675892 7.28 58735 170.258 3.04E-03 4.17E-03 -1.03E-01 7.93E-02 1.30E-01
119 singlet -101.675537 7.29 58813 170.032 1.44E-03 1.70E-02 -8.76E-02 -9.73E-03 8.97E-02
120 singlet -101.674912 7.31 58950 169.636 2.68E-03 -1.82E-03 -7.30E-02 -9.82E-02 1.22E-01
121 singlet -101.674553 7.32 59029 169.410 9.38E-03 -5.74E-02 -2.02E-01 8.86E-02 2.28E-01
122 singlet -101.674143 7.33 59119 169.152 3.90E-03 7.95E-02 1.75E-02 1.23E-01 1.47E-01
123 singlet -101.673828 7.34 59188 168.954 5.17E-03 1.69E-01 -2.90E-04 6.44E-03 1.69E-01
124 singlet -101.673687 7.34 59219 168.866 2.59E-03 6.10E-02 -8.91E-02 -5.27E-02 1.20E-01
125 singlet -101.673552 7.35 59249 168.781 2.91E-03 4.00E-02 8.57E-02 -8.49E-02 1.27E-01
126 singlet -101.673132 7.36 59341 168.520 7.68E-03 1.46E-01 -1.20E-02 1.45E-01 2.06E-01
127 singlet -101.672545 7.37 59470 168.154 1.69E-02 2.01E-01 2.13E-01 8.93E-02 3.06E-01
128 singlet -101.672447 7.38 59491 168.093 1.39E-03 -6.80E-02 -5.56E-02 4.61E-03 8.80E-02
129 singlet -101.672401 7.38 59501 168.065 6.46E-04 5.70E-02 -1.78E-02 -1.43E-03 5.98E-02
130 singlet -101.670862 7.42 59839 167.117 2.52E-03 8.55E-02 -7.22E-02 -3.67E-02 1.17E-01
131 singlet -101.670012 7.44 60026 166.597 9.59E-04 -5.55E-02 -5.13E-03 -4.64E-02 7.25E-02
132 singlet -101.669859 7.45 60059 166.504 3.65E-02 2.08E-02 5.80E-02 4.43E-01 4.47E-01
133 singlet -101.668926 7.47 60264 165.938 6.74E-03 1.14E-01 -1.40E-01 -6.38E-02 1.91E-01
134 singlet -101.668546 7.48 60348 165.709 1.37E-02 -6.58E-02 -9.71E-02 2.46E-01 2.73E-01
135 singlet -101.668246 7.49 60413 165.528 1.57E-02 -1.21E-01 -2.53E-01 -8.08E-02 2.92E-01
136 singlet -101.668103 7.49 60445 165.442 1.83E-02 1.91E-01 -1.73E-01 -1.82E-01 3.16E-01
137 singlet -101.667562 7.51 60563 165.118 3.89E-03 -2.78E-02 -7.68E-02 1.20E-01 1.45E-01
138 singlet -101.667529 7.51 60571 165.098 1.11E-02 2.11E-01 -3.64E-02 1.20E-01 2.46E-01
139 singlet -101.667406 7.51 60598 165.025 4.57E-03 2.11E-02 -9.56E-02 -1.23E-01 1.57E-01
140 singlet -101.667327 7.52 60615 164.978 3.81E-03 -1.04E-01 -9.85E-02 -8.81E-03 1.43E-01
141 singlet -101.666805 7.53 60730 164.666 1.19E-02 2.18E-01 -4.31E-02 -1.24E-01 2.54E-01
142 singlet -101.666533 7.54 60789 164.504 1.23E-03 -4.72E-02 5.76E-02 -3.36E-02 8.17E-02
143 singlet -101.665855 7.56 60938 164.103 6.45E-03 1.54E-01 2.56E-02 1.00E-01 1.86E-01
144 singlet -101.665789 7.56 60952 164.064 9.59E-04 6.71E-02 -1.61E-02 2.04E-02 7.19E-02
145 singlet -101.665514 7.56 61013 163.902 1.46E-02 2.04E-01 -4.15E-02 1.89E-01 2.81E-01
146 singlet -101.665270 7.57 61066 163.758 1.49E-03 -7.30E-02 1.90E-02 4.84E-02 8.97E-02
147 singlet -101.664831 7.58 61163 163.500 1.63E-02 -1.15E-01 -1.09E-01 2.50E-01 2.96E-01
148 singlet -101.664692 7.59 61193 163.418 2.36E-02 2.20E-01 1.99E-02 -2.79E-01 3.56E-01
149 singlet -101.664127 7.60 61317 163.088 1.12E-02 2.22E-01 -3.72E-02 9.65E-02 2.45E-01
150 singlet -101.663761 7.61 61398 162.875 2.06E-03 6.64E-02 8.05E-02 -1.34E-02 1.05E-01
151 singlet -101.663587 7.62 61436 162.773 5.36E-03 -8.25E-02 -1.27E-01 -7.60E-02 1.69E-01
152 singlet -101.662798 7.64 61609 162.316 4.19E-02 -4.51E-02 4.50E-01 1.40E-01 4.73E-01
153 singlet -101.662668 7.64 61637 162.241 1.30E-02 2.10E-01 -5.64E-02 -1.49E-01 2.64E-01
154 singlet -101.662120 7.66 61758 161.924 1.71E-03 7.73E-02 5.28E-02 -1.89E-02 9.55E-02
155 singlet -101.662050 7.66 61773 161.884 2.66E-03 -1.01E-01 -5.11E-02 3.47E-02 1.19E-01
156 singlet -101.661945 7.66 61796 161.824 3.13E-03 -7.93E-02 -5.70E-03 1.01E-01 1.29E-01
157 singlet -101.661782 7.67 61832 161.730 6.48E-03 -1.43E-01 -1.11E-01 3.82E-02 1.85E-01
158 singlet -101.661377 7.68 61921 161.498 2.76E-04 -6.66E-03 2.06E-02 -3.16E-02 3.83E-02
159 singlet -101.660679 7.70 62074 161.100 8.17E-03 -1.89E-02 -2.34E-02 2.06E-01 2.08E-01
160 singlet -101.660446 7.70 62125 160.967 8.38E-03 -8.05E-02 -8.31E-02 1.76E-01 2.10E-01
161 singlet -101.659128 7.74 62414 160.221 4.10E-02 -3.18E-01 -2.93E-02 3.38E-01 4.65E-01
162 singlet -101.658759 7.75 62495 160.013 3.21E-03 -1.27E-01 2.12E-02 1.25E-02 1.30E-01
163 singlet -101.658632 7.75 62523 159.942 1.69E-02 4.73E-02 -9.60E-04 2.95E-01 2.98E-01
164 singlet -101.658591 7.75 62532 159.919 3.36E-02 1.68E-01 1.34E-01 3.61E-01 4.21E-01
165 singlet -101.658078 7.77 62645 159.631 4.98E-02 4.95E-01 4.97E-02 -1.18E-01 5.12E-01
166 singlet -101.657436 7.78 62786 159.273 2.98E-02 -2.88E-01 -2.28E-01 1.44E-01 3.95E-01
167 singlet -101.657255 7.79 62825 159.173 7.20E-03 1.44E-01 1.27E-01 2.22E-02 1.94E-01
168 singlet -101.656625 7.81 62964 158.823 2.30E-02 1.53E-01 2.85E-01 1.23E-01 3.46E-01
169 singlet -101.656332 7.81 63028 158.661 1.13E-02 1.76E-01 1.13E-01 -1.23E-01 2.43E-01
170 singlet -101.655985 7.82 63104 158.470 1.20E-02 -1.64E-01 1.87E-01 2.20E-02 2.50E-01
171 singlet -101.655913 7.83 63120 158.430 1.58E-02 2.72E-01 8.80E-03 9.13E-02 2.87E-01
172 singlet -101.655611 7.83 63186 158.264 4.39E-02 -3.45E-01 -1.21E-01 3.08E-01 4.78E-01
173 singlet -101.655490 7.84 63213 158.197 1.15E-02 -2.00E-01 1.03E-01 9.58E-02 2.45E-01
174 singlet -101.655146 7.85 63288 158.008 2.07E-03 4.54E-02 2.96E-02 -8.85E-02 1.03E-01
175 singlet -101.654807 7.86 63363 157.823 4.30E-03 -1.42E-01 -4.44E-02 -2.92E-03 1.49E-01
176 singlet -101.654497 7.86 63431 157.654 2.14E-02 -1.26E-01 2.93E-02 -3.06E-01 3.33E-01
177 singlet -101.653950 7.88 63551 157.356 3.22E-02 2.61E-01 -9.30E-02 2.99E-01 4.08E-01
178 singlet -101.653762 7.88 63592 157.254 2.27E-02 -3.10E-01 -6.83E-02 1.30E-01 3.43E-01
179 singlet -101.653289 7.90 63696 156.997 1.51E-02 2.09E-01 6.88E-02 -1.72E-01 2.79E-01
180 singlet -101.652789 7.91 63806 156.728 1.41E-02 -1.06E-01 2.21E-01 1.12E-01 2.70E-01
181 singlet -101.652659 7.91 63834 156.657 9.14E-02 -4.38E-01 3.78E-01 3.68E-01 6.86E-01
182 singlet -101.652458 7.92 63878 156.549 1.42E-02 2.27E-01 -1.43E-01 -3.68E-02 2.71E-01
183 singlet -101.652230 7.93 63928 156.427 2.33E-02 7.61E-02 3.37E-01 1.69E-02 3.46E-01
184 singlet -101.651843 7.94 64013 156.219 7.12E-03 -1.57E-01 4.59E-02 -9.92E-02 1.91E-01
185 singlet -101.651468 7.95 64096 156.018 3.52E-02 2.03E-01 -3.73E-01 1.81E-02 4.25E-01
186 singlet -101.650982 7.96 64202 155.759 1.94E-02 -2.35E-01 1.77E-01 -1.12E-01 3.15E-01
187 singlet -101.650683 7.97 64268 155.600 1.54E-02 -3.15E-02 2.55E-01 -1.13E-01 2.81E-01
188 singlet -101.650372 7.98 64336 155.435 4.87E-03 1.42E-01 -5.11E-02 -4.55E-02 1.57E-01
189 singlet -101.650214 7.98 64371 155.352 2.53E-02 -3.82E-02 3.57E-01 -2.40E-02 3.60E-01
190 singlet -101.649905 7.99 64439 155.188 2.13E-02 1.31E-01 -2.79E-01 -1.16E-01 3.29E-01
191 singlet -101.649660 8.00 64492 155.059 7.66E-02 4.23E-01 -4.45E-01 -1.18E-01 6.25E-01
192 singlet -101.649239 8.01 64585 154.837 1.13E-02 -1.53E-01 -1.47E-01 -1.12E-01 2.40E-01
193 singlet -101.649033 8.01 64630 154.728 2.56E-03 -1.08E-01 1.04E-02 -3.46E-02 1.14E-01
194 singlet -101.648835 8.02 64673 154.625 3.23E-03 -6.70E-02 -8.72E-02 -6.59E-02 1.28E-01
195 singlet -101.648452 8.03 64758 154.424 9.43E-03 -1.01E-01 -1.94E-01 1.62E-03 2.19E-01
196 singlet -101.648353 8.03 64779 154.372 2.94E-02 1.63E-01 -3.44E-01 -6.24E-02 3.86E-01
197 singlet -101.648041 8.04 64848 154.209 4.11E-02 2.64E-01 2.99E-01 2.21E-01 4.56E-01
198 singlet -101.647779 8.05 64905 154.072 2.57E-02 3.47E-01 3.32E-02 9.54E-02 3.61E-01
199 singlet -101.647426 8.06 64983 153.889 2.79E-02 1.38E-01 -2.12E-01 -2.78E-01 3.76E-01
200 singlet -101.647197 8.06 65033 153.770 8.61E-03 1.76E-01 -9.38E-02 -6.08E-02 2.08E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.67Osc. strength : 2.32E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -7.2826 113a -2.4750 59.57
110a -7.2826 114a -2.1048 5.56
110a -7.2826 115a -1.7833 23.89
110a -7.2826 116a -1.7064 5.42
111a -7.2388 113a -2.4750 3.05

2 singlet∆E (eV): 3.70Osc. strength : 9.64E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -7.2826 113a -2.4750 2.66
111a -7.2388 113a -2.4750 51.32
111a -7.2388 114a -2.1048 13.87
111a -7.2388 115a -1.7833 1.22
111a -7.2388 116a -1.7064 28.33

3 singlet∆E (eV): 3.96Osc. strength : 2.85E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -7.4098 113a -2.4750 1.7
109a -7.4098 114a -2.1048 3.35
112a -7.1557 113a -2.4750 88.42
112a -7.1557 115a -1.7833 1.56

4 singlet∆E (eV): 4.14Osc. strength : 3.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -7.4098 113a -2.4750 57.32
109a -7.4098 115a -1.7833 4.35
110a -7.2826 115a -1.7833 1.73
112a -7.1557 113a -2.4750 1.04
112a -7.1557 114a -2.1048 26.78
112a -7.1557 116a -1.7064 2.11

5 singlet∆E (eV): 4.16Osc. strength : 2.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -7.2826 113a -2.4750 18.61
110a -7.2826 114a -2.1048 11.76
110a -7.2826 115a -1.7833 56.7
110a -7.2826 116a -1.7064 3.62
111a -7.2388 115a -1.7833 1.41
112a -7.1557 114a -2.1048 3.68

6 singlet∆E (eV): 4.20Osc. strength : 5.35E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
111a -7.2388 113a -2.4750 12.56
111a -7.2388 114a -2.1048 20.93
111a -7.2388 115a -1.7833 9.73
111a -7.2388 116a -1.7064 50.93
112a -7.1557 114a -2.1048 1.19

7 singlet∆E (eV): 4.26Osc. strength : 5.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.5587 113a -2.4750 33.31
108a -7.5587 114a -2.1048 1.14
109a -7.4098 113a -2.4750 22.64
110a -7.2826 114a -2.1048 1.2
112a -7.1557 113a -2.4750 1.52
112a -7.1557 114a -2.1048 33.76

8 singlet∆E (eV): 4.36Osc. strength : 5.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.5587 113a -2.4750 58.12
109a -7.4098 113a -2.4750 5.49
109a -7.4098 114a -2.1048 6.1
112a -7.1557 113a -2.4750 1.58
112a -7.1557 114a -2.1048 24.82

9 singlet∆E (eV): 4.46Osc. strength : 1.00E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -7.4098 114a -2.1048 1.49
110a -7.2826 113a -2.4750 1.11
111a -7.2388 113a -2.4750 30.3
111a -7.2388 114a -2.1048 61.3
111a -7.2388 116a -1.7064 3.82

10 singlet∆E (eV): 4.51Osc. strength : 7.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8651 113a -2.4750 1.63
108a -7.5587 113a -2.4750 2.65
109a -7.4098 113a -2.4750 4.36
109a -7.4098 114a -2.1048 74.27
111a -7.2388 114a -2.1048 1.14
112a -7.1557 113a -2.4750 2.93
112a -7.1557 114a -2.1048 3.73
112a -7.1557 115a -1.7833 3.62
112a -7.1557 116a -1.7064 1.07

11 singlet∆E (eV): 4.58Osc. strength : 7.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.5587 114a -2.1048 2.01
110a -7.2826 113a -2.4750 14.33
110a -7.2826 114a -2.1048 76.27
110a -7.2826 115a -1.7833 2.97

12 singlet∆E (eV): 4.65Osc. strength : 3.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8651 113a -2.4750 26.15
108a -7.5587 114a -2.1048 64.21
112a -7.1557 115a -1.7833 3.46
112a -7.1557 116a -1.7064 1.21

13 singlet∆E (eV): 4.66Osc. strength : 2.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8651 113a -2.4750 68.03
108a -7.5587 114a -2.1048 18.72
109a -7.4098 114a -2.1048 4.66
110a -7.2826 114a -2.1048 1.82
112a -7.1557 115a -1.7833 2.76
112a -7.1557 116a -1.7064 1.08

14 singlet∆E (eV): 4.77Osc. strength : 3.67E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.5587 114a -2.1048 9.56
109a -7.4098 114a -2.1048 4.89
112a -7.1557 115a -1.7833 76.43
112a -7.1557 116a -1.7064 3.45

15 singlet∆E (eV): 4.90Osc. strength : 3.35E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.5587 114a -2.1048 1.21
109a -7.4098 115a -1.7833 10.54
112a -7.1557 115a -1.7833 6.76
112a -7.1557 116a -1.7064 73.84

16 singlet∆E (eV): 4.99Osc. strength : 4.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8651 114a -2.1048 85.84
107a -7.8651 117a -1.1590 1.29
108a -7.5587 118a -1.0546 1.65
109a -7.4098 115a -1.7833 4.3
111a -7.2388 115a -1.7833 1.84

17 singlet∆E (eV): 5.00Osc. strength : 7.31E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8651 114a -2.1048 1.99
110a -7.2826 115a -1.7833 1.51
111a -7.2388 115a -1.7833 83.18
111a -7.2388 116a -1.7064 10.8

18 singlet∆E (eV): 5.04Osc. strength : 2.20E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8651 117a -1.1590 3.93
108a -7.5587 115a -1.7833 5.41
108a -7.5587 116a -1.7064 11.84
108a -7.5587 118a -1.0546 5.3
109a -7.4098 113a -2.4750 1.8
109a -7.4098 115a -1.7833 40.23
109a -7.4098 116a -1.7064 18
109a -7.4098 118a -1.0546 1.75
110a -7.2826 116a -1.7064 1.7
112a -7.1557 116a -1.7064 1.91

19 singlet∆E (eV): 5.09Osc. strength : 1.98E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8651 114a -2.1048 7.07
107a -7.8651 116a -1.7064 1.65
107a -7.8651 117a -1.1590 6.88
108a -7.5587 115a -1.7833 2.77
108a -7.5587 116a -1.7064 1.51
108a -7.5587 117a -1.1590 1.13
108a -7.5587 118a -1.0546 4.58
109a -7.4098 115a -1.7833 25.64
109a -7.4098 116a -1.7064 28.87
110a -7.2826 116a -1.7064 1.74

20 singlet∆E (eV): 5.10Osc. strength : 7.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -7.4098 116a -1.7064 1.54
110a -7.2826 115a -1.7833 8.55
110a -7.2826 116a -1.7064 83.74
111a -7.2388 116a -1.7064 1.47

21 singlet∆E (eV): 5.14Osc. strength : 1.23E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8651 114a -2.1048 2.5
107a -7.8651 116a -1.7064 2.33
107a -7.8651 117a -1.1590 10.54
108a -7.5587 115a -1.7833 6.35
108a -7.5587 116a -1.7064 8.09
108a -7.5587 117a -1.1590 1.03
108a -7.5587 118a -1.0546 10.23
109a -7.4098 115a -1.7833 1.49
109a -7.4098 116a -1.7064 41.74
109a -7.4098 118a -1.0546 2.18

22 singlet∆E (eV): 5.15Osc. strength : 1.62E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.5587 115a -1.7833 81.35
108a -7.5587 118a -1.0546 1.92
109a -7.4098 115a -1.7833 4.14
109a -7.4098 116a -1.7064 3.06

23 singlet∆E (eV): 5.27Osc. strength : 4.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -8.6898 113a -2.4750 1.12
107a -7.8651 117a -1.1590 3.58
108a -7.5587 116a -1.7064 70.73
108a -7.5587 118a -1.0546 8.81
109a -7.4098 115a -1.7833 1.53
109a -7.4098 118a -1.0546 3.42
112a -7.1557 117a -1.1590 2.38
112a -7.1557 118a -1.0546 1.85

24 singlet∆E (eV): 5.39Osc. strength : 4.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -8.6898 113a -2.4750 1.97
107a -7.8651 115a -1.7833 3.31
107a -7.8651 116a -1.7064 1.49
107a -7.8651 117a -1.1590 3.18
108a -7.5587 117a -1.1590 2.17
108a -7.5587 118a -1.0546 1.42
112a -7.1557 117a -1.1590 76.85
112a -7.1557 118a -1.0546 4.96

25 singlet∆E (eV): 5.43Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -8.6898 113a -2.4750 55.5
107a -7.8651 115a -1.7833 30.17
108a -7.5587 116a -1.7064 1.08
112a -7.1557 118a -1.0546 3.31

26 singlet∆E (eV): 5.44Osc. strength : 6.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -9.4735 113a -2.4750 1.23
105a -8.8253 113a -2.4750 4.38
106a -8.6898 113a -2.4750 24.28
107a -7.8651 115a -1.7833 54.32
107a -7.8651 116a -1.7064 2.55
108a -7.5587 118a -1.0546 1.24
112a -7.1557 117a -1.1590 4.49

27 singlet∆E (eV): 5.50Osc. strength : 5.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -8.6898 113a -2.4750 4.38
107a -7.8651 116a -1.7064 1.59
108a -7.5587 117a -1.1590 1.15
108a -7.5587 118a -1.0546 2.63
109a -7.4098 118a -1.0546 1.86
112a -7.1557 117a -1.1590 1.18
112a -7.1557 118a -1.0546 82.67

28 singlet∆E (eV): 5.53Osc. strength : 3.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -9.4735 113a -2.4750 6.51
102a -9.4735 115a -1.7833 1.52
103a -9.4042 114a -2.1048 3.29
105a -8.8253 113a -2.4750 68.59
105a -8.8253 114a -2.1048 1.33
106a -8.6898 113a -2.4750 1.53
107a -7.8651 116a -1.7064 3.04
109a -7.4098 117a -1.1590 2.24

29 singlet∆E (eV): 5.56Osc. strength : 2.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7785 114a -2.1048 1.66
102a -9.4735 113a -2.4750 6.4
102a -9.4735 115a -1.7833 1.85
103a -9.4042 113a -2.4750 7.12
103a -9.4042 114a -2.1048 12.45
103a -9.4042 116a -1.7064 3.03
107a -7.8651 116a -1.7064 48.62
107a -7.8651 117a -1.1590 3.23
108a -7.5587 118a -1.0546 2.42
109a -7.4098 118a -1.0546 1

30 singlet∆E (eV): 5.58Osc. strength : 4.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8651 116a -1.7064 6.89
111a -7.2388 117a -1.1590 86.16
111a -7.2388 118a -1.0546 1.21

31 singlet∆E (eV): 5.58Osc. strength : 5.99E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7785 113a -2.4750 4.64
100a -9.7785 115a -1.7833 1.24
102a -9.4735 113a -2.4750 4.47
102a -9.4735 114a -2.1048 15.54
102a -9.4735 115a -1.7833 1.58
103a -9.4042 113a -2.4750 21.52
103a -9.4042 114a -2.1048 13.39
103a -9.4042 115a -1.7833 3.06
103a -9.4042 116a -1.7064 3.49
104a -9.3554 113a -2.4750 1.52

32 singlet∆E (eV): 5.59Osc. strength : 7.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7785 113a -2.4750 1.3
100a -9.7785 114a -2.1048 2.5
102a -9.4735 113a -2.4750 31.43
102a -9.4735 114a -2.1048 6.29
102a -9.4735 115a -1.7833 5.97
103a -9.4042 114a -2.1048 4.54
105a -8.8253 113a -2.4750 11.86
105a -8.8253 114a -2.1048 1.13
107a -7.8651 115a -1.7833 6.41
107a -7.8651 116a -1.7064 16.26

33 singlet∆E (eV): 5.64Osc. strength : 1.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -7.4098 117a -1.1590 1.07
110a -7.2826 117a -1.1590 95.16

34 singlet∆E (eV): 5.66Osc. strength : 1.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -8.8253 113a -2.4750 2.67
108a -7.5587 117a -1.1590 4.14
109a -7.4098 117a -1.1590 86.25

35 singlet∆E (eV): 5.69Osc. strength : 1.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
111a -7.2388 116a -1.7064 1.17
111a -7.2388 117a -1.1590 1.82
111a -7.2388 118a -1.0546 95.62

36 singlet∆E (eV): 5.74Osc. strength : 1.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -7.2826 118a -1.0546 96.32

37 singlet∆E (eV): 5.78Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.5587 117a -1.1590 4.94
108a -7.5587 118a -1.0546 14.31
109a -7.4098 118a -1.0546 74.65

38 singlet∆E (eV): 5.82Osc. strength : 3.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -8.6898 114a -2.1048 79.18
106a -8.6898 115a -1.7833 1.58
106a -8.6898 116a -1.7064 3.62
108a -7.5587 117a -1.1590 4.33
108a -7.5587 118a -1.0546 1.16

39 singlet∆E (eV): 5.85Osc. strength : 2.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -8.8253 114a -2.1048 1.72
106a -8.6898 114a -2.1048 4.05
107a -7.8651 117a -1.1590 2.51
107a -7.8651 118a -1.0546 13.41
108a -7.5587 117a -1.1590 48.1
108a -7.5587 118a -1.0546 6.87
109a -7.4098 117a -1.1590 1.62
109a -7.4098 118a -1.0546 1.62
112a -7.1557 119a -0.4865 8.69
112a -7.1557 120a -0.2067 1.08

40 singlet∆E (eV): 5.87Osc. strength : 3.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -8.8253 114a -2.1048 2.36
107a -7.8651 118a -1.0546 1.89
108a -7.5587 117a -1.1590 6.5
108a -7.5587 120a -0.2067 1.04
109a -7.4098 120a -0.2067 5.78
112a -7.1557 119a -0.4865 70.9
112a -7.1557 120a -0.2067 2.73
112a -7.1557 122a 0.0311 2.88

41 singlet∆E (eV): 5.91Osc. strength : 8.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -8.8253 114a -2.1048 76.36
105a -8.8253 115a -1.7833 7.42
106a -8.6898 114a -2.1048 1.43
106a -8.6898 115a -1.7833 1.92
106a -8.6898 116a -1.7064 1.05
107a -7.8651 118a -1.0546 1.47
108a -7.5587 117a -1.1590 1.84

42 singlet∆E (eV): 5.93Osc. strength : 3.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -7.2826 120a -0.2067 1.07
111a -7.2388 119a -0.4865 54.86
111a -7.2388 120a -0.2067 23.88
111a -7.2388 122a 0.0311 9.06
111a -7.2388 123a 0.1555 3.69
111a -7.2388 124a 0.3562 1.28

43 singlet∆E (eV): 5.96Osc. strength : 5.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -7.2826 118a -1.0546 1.57
110a -7.2826 119a -0.4865 54.64
110a -7.2826 120a -0.2067 23
110a -7.2826 122a 0.0311 7.25
110a -7.2826 123a 0.1555 5
110a -7.2826 125a 0.4295 1.07
111a -7.2388 120a -0.2067 1.38

44 singlet∆E (eV): 6.01Osc. strength : 3.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.5587 119a -0.4865 2.34
109a -7.4098 119a -0.4865 42.36
109a -7.4098 120a -0.2067 2.91
109a -7.4098 122a 0.0311 2.93
112a -7.1557 119a -0.4865 1.11
112a -7.1557 120a -0.2067 39
112a -7.1557 123a 0.1555 2.11

45 singlet∆E (eV): 6.06Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -9.4735 113a -2.4750 1.58
102a -9.4735 114a -2.1048 4.07
102a -9.4735 116a -1.7064 1.49
103a -9.4042 113a -2.4750 50.07
103a -9.4042 114a -2.1048 15.75
103a -9.4042 115a -1.7833 1.27
103a -9.4042 116a -1.7064 9.2
104a -9.3554 113a -2.4750 5.06
106a -8.6898 116a -1.7064 2.77

46 singlet∆E (eV): 6.16Osc. strength : 3.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7785 114a -2.1048 1.85
100a -9.7785 115a -1.7833 1.68
102a -9.4735 113a -2.4750 33.5
102a -9.4735 114a -2.1048 20.95
102a -9.4735 115a -1.7833 15.91
103a -9.4042 114a -2.1048 3.46
103a -9.4042 116a -1.7064 1.07
104a -9.3554 113a -2.4750 1.55
105a -8.8253 115a -1.7833 5.92
106a -8.6898 115a -1.7833 1.49

47 singlet∆E (eV): 6.20Osc. strength : 2.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8651 118a -1.0546 2.14
108a -7.5587 120a -0.2067 11.13
108a -7.5587 121a -0.1060 36.24
108a -7.5587 123a 0.1555 12.64
109a -7.4098 120a -0.2067 4.05
109a -7.4098 121a -0.1060 11.16
109a -7.4098 123a 0.1555 3.09
112a -7.1557 120a -0.2067 1.1
112a -7.1557 121a -0.1060 9.64
112a -7.1557 123a 0.1555 1.95

48 singlet∆E (eV): 6.23Osc. strength : 6.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.6764 113a -2.4750 2.53
102a -9.4735 113a -2.4750 1.06
104a -9.3554 113a -2.4750 2.56
106a -8.6898 115a -1.7833 79.03
106a -8.6898 116a -1.7064 3.63
107a -7.8651 118a -1.0546 1.26

49 singlet∆E (eV): 6.24Osc. strength : 2.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -8.6898 116a -1.7064 4.84
108a -7.5587 119a -0.4865 43.99
108a -7.5587 120a -0.2067 3.3
108a -7.5587 122a 0.0311 4.06
109a -7.4098 119a -0.4865 16
109a -7.4098 122a 0.0311 2.29
112a -7.1557 119a -0.4865 1.83
112a -7.1557 120a -0.2067 4.81
112a -7.1557 122a 0.0311 5.67

50 singlet∆E (eV): 6.27Osc. strength : 6.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.6764 113a -2.4750 2.1
102a -9.4735 113a -2.4750 1.62
103a -9.4042 113a -2.4750 2.13
104a -9.3554 113a -2.4750 5.79
105a -8.8253 115a -1.7833 17.85
106a -8.6898 114a -2.1048 3.13
106a -8.6898 115a -1.7833 5.48
106a -8.6898 116a -1.7064 42.64
107a -7.8651 118a -1.0546 1.63
108a -7.5587 119a -0.4865 3.3

51 singlet∆E (eV): 6.28Osc. strength : 3.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7785 113a -2.4750 1.12
101a -9.6764 113a -2.4750 23.32
101a -9.6764 114a -2.1048 3.92
102a -9.4735 115a -1.7833 3.03
103a -9.4042 113a -2.4750 4.44
104a -9.3554 113a -2.4750 36.66
104a -9.3554 114a -2.1048 1.47
105a -8.8253 115a -1.7833 1.94
106a -8.6898 115a -1.7833 2.77
106a -8.6898 116a -1.7064 12.14

52 singlet∆E (eV): 6.36Osc. strength : 9.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -9.3554 113a -2.4750 2.09
105a -8.8253 115a -1.7833 6.18
107a -7.8651 118a -1.0546 1.62
107a -7.8651 119a -0.4865 1.36
108a -7.5587 119a -0.4865 11.06
109a -7.4098 119a -0.4865 2.23
109a -7.4098 120a -0.2067 13.76
109a -7.4098 123a 0.1555 1.64
112a -7.1557 119a -0.4865 6.96
112a -7.1557 120a -0.2067 9.82

53 singlet∆E (eV): 6.37Osc. strength : 2.17E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -9.4735 113a -2.4750 1.78
102a -9.4735 114a -2.1048 1.29
104a -9.3554 113a -2.4750 10.96
105a -8.8253 114a -2.1048 4.45
105a -8.8253 115a -1.7833 29.31
105a -8.8253 116a -1.7064 1.25
106a -8.6898 116a -1.7064 10.4
107a -7.8651 117a -1.1590 2.61
107a -7.8651 118a -1.0546 2.08
108a -7.5587 117a -1.1590 1.07

54 singlet∆E (eV): 6.40Osc. strength : 6.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -9.4042 114a -2.1048 2.93
103a -9.4042 116a -1.7064 3.08
105a -8.8253 115a -1.7833 7.09
105a -8.8253 116a -1.7064 70.73
106a -8.6898 116a -1.7064 2.31
108a -7.5587 119a -0.4865 1.01
111a -7.2388 119a -0.4865 1.61
111a -7.2388 120a -0.2067 1.15

55 singlet∆E (eV): 6.40Osc. strength : 6.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -8.8253 115a -1.7833 1.71
105a -8.8253 116a -1.7064 4.03
107a -7.8651 117a -1.1590 2.83
107a -7.8651 120a -0.2067 3.49
107a -7.8651 121a -0.1060 13.91
107a -7.8651 123a 0.1555 4.83
108a -7.5587 118a -1.0546 1.61
108a -7.5587 119a -0.4865 7.94
108a -7.5587 121a -0.1060 5.6
111a -7.2388 119a -0.4865 1.66

56 singlet∆E (eV): 6.42Osc. strength : 4.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -8.8253 116a -1.7064 4.87
111a -7.2388 119a -0.4865 35.67
111a -7.2388 120a -0.2067 35.13
111a -7.2388 122a 0.0311 7.9
111a -7.2388 123a 0.1555 1.57
111a -7.2388 124a 0.3562 1.03
111a -7.2388 127a 0.5999 2.7

57 singlet∆E (eV): 6.43Osc. strength : 2.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.6764 113a -2.4750 5.96
102a -9.4735 115a -1.7833 1.31
104a -9.3554 113a -2.4750 7.53
107a -7.8651 118a -1.0546 1.77
107a -7.8651 119a -0.4865 1.67
108a -7.5587 119a -0.4865 2.31
109a -7.4098 119a -0.4865 20.44
109a -7.4098 120a -0.2067 2.34
109a -7.4098 123a 0.1555 1.84
109a -7.4098 125a 0.4295 1.39

58 singlet∆E (eV): 6.44Osc. strength : 8.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7785 113a -2.4750 3.04
101a -9.6764 113a -2.4750 22.77
101a -9.6764 114a -2.1048 1.42
102a -9.4735 115a -1.7833 3.38
103a -9.4042 113a -2.4750 3.23
104a -9.3554 113a -2.4750 16.76
104a -9.3554 114a -2.1048 1.26
105a -8.8253 115a -1.7833 2.28
105a -8.8253 116a -1.7064 2.89
107a -7.8651 117a -1.1590 1.17

59 singlet∆E (eV): 6.47Osc. strength : 7.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.6764 113a -2.4750 4.24
103a -9.4042 116a -1.7064 1.4
104a -9.3554 113a -2.4750 1.19
105a -8.8253 115a -1.7833 2.57
107a -7.8651 118a -1.0546 1.9
110a -7.2826 119a -0.4865 31.03
110a -7.2826 120a -0.2067 26.06
110a -7.2826 122a 0.0311 7.34
110a -7.2826 123a 0.1555 5.79
110a -7.2826 125a 0.4295 2.87

60 singlet∆E (eV): 6.47Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7785 116a -1.7064 1.45
102a -9.4735 114a -2.1048 3.72
102a -9.4735 116a -1.7064 5.63
103a -9.4042 114a -2.1048 19.43
103a -9.4042 115a -1.7833 8.48
103a -9.4042 116a -1.7064 36.36
104a -9.3554 114a -2.1048 1.1
104a -9.3554 116a -1.7064 2.69
105a -8.8253 116a -1.7064 7.82
107a -7.8651 118a -1.0546 1.03

61 singlet∆E (eV): 6.48Osc. strength : 3.95E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.6764 113a -2.4750 1.02
102a -9.4735 115a -1.7833 1.4
104a -9.3554 113a -2.4750 1.19
107a -7.8651 117a -1.1590 17.14
107a -7.8651 119a -0.4865 1.9
107a -7.8651 120a -0.2067 3.44
107a -7.8651 121a -0.1060 8.11
107a -7.8651 123a 0.1555 3.75
108a -7.5587 118a -1.0546 8.82
109a -7.4098 118a -1.0546 1.29

62 singlet∆E (eV): 6.50Osc. strength : 8.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7785 113a -2.4750 1.06
100a -9.7785 115a -1.7833 3.04
101a -9.6764 113a -2.4750 11.09
101a -9.6764 115a -1.7833 1.6
102a -9.4735 114a -2.1048 29.87
102a -9.4735 115a -1.7833 36.84
102a -9.4735 116a -1.7064 1.72
103a -9.4042 114a -2.1048 4.62
103a -9.4042 115a -1.7833 1.36
104a -9.3554 113a -2.4750 2.25

63 singlet∆E (eV): 6.51Osc. strength : 1.85E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7785 113a -2.4750 16.04
100a -9.7785 118a -1.0546 1.34
101a -9.6764 113a -2.4750 7.26
103a -9.4042 114a -2.1048 1.35
103a -9.4042 116a -1.7064 1.6
105a -8.8253 115a -1.7833 3.25
107a -7.8651 118a -1.0546 37.05
108a -7.5587 117a -1.1590 9.12
109a -7.4098 117a -1.1590 1.2
110a -7.2826 120a -0.2067 1.7

64 singlet∆E (eV): 6.54Osc. strength : 3.00E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7785 113a -2.4750 33.33
102a -9.4735 113a -2.4750 1.94
102a -9.4735 114a -2.1048 1
103a -9.4042 113a -2.4750 1.61
105a -8.8253 115a -1.7833 1.02
106a -8.6898 117a -1.1590 1.57
107a -7.8651 117a -1.1590 10.71
107a -7.8651 118a -1.0546 5.92
107a -7.8651 119a -0.4865 1.45
107a -7.8651 120a -0.2067 2.09

65 singlet∆E (eV): 6.55Osc. strength : 2.46E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7785 113a -2.4750 31.78
101a -9.6764 113a -2.4750 2.71
102a -9.4735 114a -2.1048 1.26
107a -7.8651 117a -1.1590 11.71
107a -7.8651 118a -1.0546 6.02
107a -7.8651 119a -0.4865 1.22
107a -7.8651 120a -0.2067 3.81
107a -7.8651 121a -0.1060 2.87
107a -7.8651 123a 0.1555 1.44
108a -7.5587 118a -1.0546 4.8

66 singlet∆E (eV): 6.57Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8651 119a -0.4865 2.25
107a -7.8651 121a -0.1060 3.43
109a -7.4098 120a -0.2067 4.41
111a -7.2388 121a -0.1060 62.37
111a -7.2388 123a 0.1555 2.03
111a -7.2388 124a 0.3562 9.87
111a -7.2388 130a 0.7258 1.38
112a -7.1557 122a 0.0311 1.68

67 singlet∆E (eV): 6.59Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8651 119a -0.4865 41.88
107a -7.8651 121a -0.1060 10.18
107a -7.8651 122a 0.0311 6.03
109a -7.4098 120a -0.2067 9.55
109a -7.4098 121a -0.1060 1.36
110a -7.2826 121a -0.1060 4.05
111a -7.2388 121a -0.1060 10.25
111a -7.2388 124a 0.3562 1.62
112a -7.1557 121a -0.1060 2.19
112a -7.1557 122a 0.0311 1.4

68 singlet∆E (eV): 6.61Osc. strength : 3.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8651 119a -0.4865 23.91
107a -7.8651 120a -0.2067 1.31
107a -7.8651 122a 0.0311 2.35
108a -7.5587 119a -0.4865 5.18
109a -7.4098 120a -0.2067 21.68
109a -7.4098 121a -0.1060 6.82
110a -7.2826 120a -0.2067 1.58
110a -7.2826 121a -0.1060 3.97
111a -7.2388 121a -0.1060 1.9
112a -7.1557 122a 0.0311 16.19

69 singlet∆E (eV): 6.62Osc. strength : 3.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -8.8253 115a -1.7833 1.18
107a -7.8651 121a -0.1060 1.48
109a -7.4098 120a -0.2067 1.63
109a -7.4098 121a -0.1060 1.19
109a -7.4098 122a 0.0311 1.25
110a -7.2826 120a -0.2067 13.03
110a -7.2826 121a -0.1060 38.35
110a -7.2826 122a 0.0311 8.62
110a -7.2826 123a 0.1555 9.09
110a -7.2826 124a 0.3562 2.31

70 singlet∆E (eV): 6.63Osc. strength : 3.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8651 117a -1.1590 1.05
107a -7.8651 119a -0.4865 2.9
107a -7.8651 120a -0.2067 2.87
107a -7.8651 121a -0.1060 7.01
107a -7.8651 123a 0.1555 3.21
108a -7.5587 121a -0.1060 3.59
108a -7.5587 122a 0.0311 1.06
109a -7.4098 120a -0.2067 4.63
109a -7.4098 121a -0.1060 12.88
109a -7.4098 122a 0.0311 10.97

71 singlet∆E (eV): 6.64Osc. strength : 7.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.6764 113a -2.4750 6.58
101a -9.6764 114a -2.1048 18.83
103a -9.4042 114a -2.1048 2.12
104a -9.3554 114a -2.1048 36.69
104a -9.3554 117a -1.1590 1.04
111a -7.2388 120a -0.2067 7.72
111a -7.2388 121a -0.1060 4.21
111a -7.2388 122a 0.0311 9.4
111a -7.2388 123a 0.1555 3.28
111a -7.2388 124a 0.3562 1.16

72 singlet∆E (eV): 6.65Osc. strength : 3.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.6764 113a -2.4750 2.37
101a -9.6764 114a -2.1048 6.96
104a -9.3554 114a -2.1048 14.67
111a -7.2388 120a -0.2067 18.19
111a -7.2388 121a -0.1060 5
111a -7.2388 122a 0.0311 24.24
111a -7.2388 123a 0.1555 8.22
111a -7.2388 124a 0.3562 3.18
111a -7.2388 126a 0.5108 3.03
111a -7.2388 128a 0.6907 2.15

73 singlet∆E (eV): 6.69Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8651 121a -0.1060 1.07
108a -7.5587 121a -0.1060 2.42
109a -7.4098 120a -0.2067 10.03
109a -7.4098 121a -0.1060 22.1
109a -7.4098 125a 0.4295 2.69
109a -7.4098 129a 0.7199 1.03
112a -7.1557 121a -0.1060 2.4
112a -7.1557 122a 0.0311 9.85
112a -7.1557 123a 0.1555 8.64
112a -7.1557 124a 0.3562 15.97

74 singlet∆E (eV): 6.71Osc. strength : 7.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.5587 119a -0.4865 2.85
108a -7.5587 120a -0.2067 39.65
108a -7.5587 121a -0.1060 11.84
108a -7.5587 123a 0.1555 1.45
108a -7.5587 125a 0.4295 1.06
109a -7.4098 121a -0.1060 1.83
110a -7.2826 120a -0.2067 2
110a -7.2826 121a -0.1060 3.15
110a -7.2826 122a 0.0311 2.96
110a -7.2826 125a 0.4295 2.03

75 singlet∆E (eV): 6.71Osc. strength : 3.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.5587 120a -0.2067 2.17
110a -7.2826 120a -0.2067 4.89
110a -7.2826 121a -0.1060 4.05
110a -7.2826 122a 0.0311 4.9
110a -7.2826 125a 0.4295 1.56
110a -7.2826 129a 0.7199 1.13
111a -7.2388 120a -0.2067 1.25
111a -7.2388 121a -0.1060 2.17
111a -7.2388 122a 0.0311 10.36
111a -7.2388 124a 0.3562 1.62

76 singlet∆E (eV): 6.72Osc. strength : 4.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.5587 119a -0.4865 1.05
108a -7.5587 120a -0.2067 12.42
108a -7.5587 121a -0.1060 1.85
108a -7.5587 123a 0.1555 1.01
110a -7.2826 120a -0.2067 12.09
110a -7.2826 121a -0.1060 18.31
110a -7.2826 122a 0.0311 26.29
110a -7.2826 123a 0.1555 2.54
110a -7.2826 125a 0.4295 4.11
110a -7.2826 127a 0.5999 1.74

77 singlet∆E (eV): 6.73Osc. strength : 4.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -7.2826 121a -0.1060 9.16
110a -7.2826 126a 0.5108 8.67
110a -7.2826 127a 0.5999 2.49
110a -7.2826 128a 0.6907 21.8
110a -7.2826 129a 0.7199 41.82
110a -7.2826 130a 0.7258 3.84
110a -7.2826 131a 0.8417 1.38
110a -7.2826 132a 0.9012 2.1

78 singlet∆E (eV): 6.75Osc. strength : 5.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.6764 117a -1.1590 4.8
104a -9.3554 114a -2.1048 3.46
104a -9.3554 117a -1.1590 2.21
105a -8.8253 117a -1.1590 15.06
106a -8.6898 117a -1.1590 65.06
108a -7.5587 118a -1.0546 1.06

79 singlet∆E (eV): 6.78Osc. strength : 2.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -8.6898 117a -1.1590 1.45
108a -7.5587 120a -0.2067 1.11
108a -7.5587 121a -0.1060 6.15
108a -7.5587 123a 0.1555 1.05
108a -7.5587 130a 0.7258 2.01
109a -7.4098 120a -0.2067 2.75
109a -7.4098 121a -0.1060 3.74
109a -7.4098 122a 0.0311 9.87
109a -7.4098 124a 0.3562 2.18
109a -7.4098 125a 0.4295 4.46

80 singlet∆E (eV): 6.80Osc. strength : 6.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.6764 114a -2.1048 2.06
104a -9.3554 114a -2.1048 1.25
108a -7.5587 119a -0.4865 1.75
108a -7.5587 121a -0.1060 1.12
108a -7.5587 122a 0.0311 5.3
108a -7.5587 129a 0.7199 1.52
109a -7.4098 120a -0.2067 2.23
109a -7.4098 121a -0.1060 5.92
109a -7.4098 122a 0.0311 7.83
109a -7.4098 128a 0.6907 1.17

81 singlet∆E (eV): 6.81Osc. strength : 2.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7785 114a -2.1048 4.43
101a -9.6764 113a -2.4750 1.23
101a -9.6764 114a -2.1048 43.65
102a -9.4735 114a -2.1048 1.61
103a -9.4042 114a -2.1048 4.04
104a -9.3554 114a -2.1048 22.86
104a -9.3554 116a -1.7064 2.53
104a -9.3554 117a -1.1590 6.92
104a -9.3554 118a -1.0546 1.4

82 singlet∆E (eV): 6.83Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -8.8253 117a -1.1590 2.48
108a -7.5587 119a -0.4865 2.43
108a -7.5587 120a -0.2067 6.03
108a -7.5587 121a -0.1060 1.5
108a -7.5587 122a 0.0311 17.24
108a -7.5587 123a 0.1555 5.1
108a -7.5587 124a 0.3562 1.54
108a -7.5587 128a 0.6907 1.96
109a -7.4098 121a -0.1060 8
109a -7.4098 122a 0.0311 8.98

83 singlet∆E (eV): 6.85Osc. strength : 4.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7785 114a -2.1048 1.54
107a -7.8651 121a -0.1060 1.14
108a -7.5587 120a -0.2067 3.8
108a -7.5587 121a -0.1060 4.69
108a -7.5587 122a 0.0311 10.9
108a -7.5587 123a 0.1555 4.44
108a -7.5587 126a 0.5108 2.92
109a -7.4098 121a -0.1060 1.32
109a -7.4098 122a 0.0311 11.8
109a -7.4098 123a 0.1555 9.94

84 singlet∆E (eV): 6.86Osc. strength : 2.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7785 114a -2.1048 3.42
104a -9.3554 116a -1.7064 1.46
104a -9.3554 117a -1.1590 3.53
105a -8.8253 117a -1.1590 59.52
106a -8.6898 117a -1.1590 18.75
106a -8.6898 118a -1.0546 2.73
109a -7.4098 122a 0.0311 1.13

85 singlet∆E (eV): 6.87Osc. strength : 2.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.5587 123a 0.1555 1.27
111a -7.2388 121a -0.1060 3.23
111a -7.2388 122a 0.0311 21.76
111a -7.2388 123a 0.1555 38.5
111a -7.2388 124a 0.3562 10.81
111a -7.2388 127a 0.5999 1.19
111a -7.2388 128a 0.6907 1.3
111a -7.2388 129a 0.7199 4.34
111a -7.2388 130a 0.7258 1.47
111a -7.2388 132a 0.9012 3.75

86 singlet∆E (eV): 6.87Osc. strength : 1.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7785 114a -2.1048 48.87
102a -9.4735 114a -2.1048 1.51
103a -9.4042 114a -2.1048 3.49
103a -9.4042 116a -1.7064 1.85
104a -9.3554 116a -1.7064 7.57
104a -9.3554 117a -1.1590 7.43
104a -9.3554 118a -1.0546 8.5
105a -8.8253 117a -1.1590 6.17
106a -8.6898 118a -1.0546 5.49

87 singlet∆E (eV): 6.88Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7785 114a -2.1048 26.06
101a -9.6764 114a -2.1048 12.75
104a -9.3554 114a -2.1048 5.34
104a -9.3554 115a -1.7833 1.58
104a -9.3554 116a -1.7064 15.05
104a -9.3554 117a -1.1590 13.87
104a -9.3554 118a -1.0546 14.23
106a -8.6898 117a -1.1590 1.59
106a -8.6898 118a -1.0546 1.92

88 singlet∆E (eV): 6.91Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.6764 118a -1.0546 1.48
103a -9.4042 115a -1.7833 1.56
104a -9.3554 117a -1.1590 5.01
105a -8.8253 117a -1.1590 5.24
105a -8.8253 118a -1.0546 6.49
106a -8.6898 118a -1.0546 37.64
108a -7.5587 122a 0.0311 3.77
109a -7.4098 121a -0.1060 4.08
109a -7.4098 122a 0.0311 2.45
109a -7.4098 123a 0.1555 3.58

89 singlet∆E (eV): 6.91Osc. strength : 3.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -9.4735 115a -1.7833 3.45
102a -9.4735 116a -1.7064 2.39
103a -9.4042 115a -1.7833 54.89
103a -9.4042 116a -1.7064 11.13
104a -9.3554 115a -1.7833 5.41
108a -7.5587 122a 0.0311 1.47
109a -7.4098 121a -0.1060 1.89
109a -7.4098 122a 0.0311 1.37
109a -7.4098 123a 0.1555 1.23
112a -7.1557 123a 0.1555 1.14

90 singlet∆E (eV): 6.92Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.6764 118a -1.0546 1.07
103a -9.4042 115a -1.7833 11.5
103a -9.4042 116a -1.7064 2.88
104a -9.3554 117a -1.1590 3.08
105a -8.8253 118a -1.0546 6
106a -8.6898 118a -1.0546 22.13
108a -7.5587 122a 0.0311 3.76
108a -7.5587 123a 0.1555 1.1
109a -7.4098 121a -0.1060 3.81
109a -7.4098 122a 0.0311 5.17

91 singlet∆E (eV): 6.95Osc. strength : 1.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.5587 120a -0.2067 3.74
108a -7.5587 122a 0.0311 8.93
108a -7.5587 123a 0.1555 5.61
108a -7.5587 126a 0.5108 3.03
109a -7.4098 122a 0.0311 1.56
109a -7.4098 123a 0.1555 14.88
109a -7.4098 129a 0.7199 1.02
110a -7.2826 121a -0.1060 2.51
110a -7.2826 122a 0.0311 6.79
110a -7.2826 123a 0.1555 13.38

92 singlet∆E (eV): 6.96Osc. strength : 2.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.5587 120a -0.2067 1.29
108a -7.5587 122a 0.0311 5.74
109a -7.4098 122a 0.0311 1.34
109a -7.4098 123a 0.1555 4.44
110a -7.2826 120a -0.2067 1.03
110a -7.2826 121a -0.1060 2.63
110a -7.2826 122a 0.0311 17.2
110a -7.2826 123a 0.1555 40.03
110a -7.2826 127a 0.5999 2.49
110a -7.2826 128a 0.6907 1.41

93 singlet∆E (eV): 6.97Osc. strength : 3.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -8.8253 118a -1.0546 7.91
106a -8.6898 118a -1.0546 2.5
108a -7.5587 121a -0.1060 6.17
108a -7.5587 122a 0.0311 10.6
108a -7.5587 123a 0.1555 7.82
108a -7.5587 126a 0.5108 1.43
109a -7.4098 120a -0.2067 1.31
109a -7.4098 121a -0.1060 2.63
109a -7.4098 123a 0.1555 1.29
109a -7.4098 126a 0.5108 2.23

94 singlet∆E (eV): 6.98Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -9.4735 116a -1.7064 1.3
105a -8.8253 118a -1.0546 63.1
106a -8.6898 118a -1.0546 14.43
112a -7.1557 125a 0.4295 3.66

95 singlet∆E (eV): 7.00Osc. strength : 8.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -9.4735 116a -1.7064 10.28
104a -9.3554 115a -1.7833 1.04
104a -9.3554 116a -1.7064 1.2
108a -7.5587 123a 0.1555 1.57
109a -7.4098 123a 0.1555 1.36
110a -7.2826 121a -0.1060 1.07
110a -7.2826 125a 0.4295 3.85
111a -7.2388 121a -0.1060 2.75
111a -7.2388 122a 0.0311 1.25
111a -7.2388 123a 0.1555 11.34

96 singlet∆E (eV): 7.00Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -9.4735 116a -1.7064 1.17
105a -8.8253 118a -1.0546 2.27
107a -7.8651 120a -0.2067 1.61
108a -7.5587 122a 0.0311 1.05
108a -7.5587 123a 0.1555 2.15
109a -7.4098 122a 0.0311 2.32
110a -7.2826 120a -0.2067 1.36
110a -7.2826 121a -0.1060 4.6
110a -7.2826 122a 0.0311 2.46
110a -7.2826 124a 0.3562 6.28

97 singlet∆E (eV): 7.00Osc. strength : 4.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.6764 116a -1.7064 2.19
102a -9.4735 115a -1.7833 3.61
102a -9.4735 116a -1.7064 51.09
103a -9.4042 116a -1.7064 5.16
104a -9.3554 115a -1.7833 3.7
104a -9.3554 116a -1.7064 5.07
104a -9.3554 117a -1.1590 1.5
105a -8.8253 118a -1.0546 3.54
111a -7.2388 123a 0.1555 2.82
111a -7.2388 124a 0.3562 6.88

98 singlet∆E (eV): 7.02Osc. strength : 6.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8651 120a -0.2067 5.7
108a -7.5587 122a 0.0311 2.53
108a -7.5587 123a 0.1555 10.08
109a -7.4098 121a -0.1060 2.01
109a -7.4098 123a 0.1555 6.41
109a -7.4098 124a 0.3562 3.48
109a -7.4098 125a 0.4295 5.76
109a -7.4098 126a 0.5108 2.6
109a -7.4098 127a 0.5999 1.43
109a -7.4098 128a 0.6907 1.11

99 singlet∆E (eV): 7.04Osc. strength : 7.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8651 119a -0.4865 6.82
107a -7.8651 120a -0.2067 46.26
107a -7.8651 121a -0.1060 14.89
107a -7.8651 122a 0.0311 3.11
107a -7.8651 125a 0.4295 2.12
108a -7.5587 123a 0.1555 1.08
109a -7.4098 123a 0.1555 4.45
111a -7.2388 124a 0.3562 1.59
112a -7.1557 124a 0.3562 3.76
112a -7.1557 125a 0.4295 1.53

100 singlet∆E (eV): 7.06Osc. strength : 3.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.6764 115a -1.7833 2.14
101a -9.6764 116a -1.7064 4.27
102a -9.4735 116a -1.7064 11.33
103a -9.4042 115a -1.7833 2.69
103a -9.4042 116a -1.7064 2.79
103a -9.4042 118a -1.0546 1.09
104a -9.3554 115a -1.7833 21.93
104a -9.3554 116a -1.7064 8
104a -9.3554 117a -1.1590 20.82
104a -9.3554 118a -1.0546 15.45

101 singlet∆E (eV): 7.08Osc. strength : 1.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -9.3554 115a -1.7833 1.4
107a -7.8651 120a -0.2067 5.36
108a -7.5587 122a 0.0311 1.79
108a -7.5587 123a 0.1555 2.39
108a -7.5587 124a 0.3562 2.85
108a -7.5587 125a 0.4295 1.59
108a -7.5587 128a 0.6907 1.65
109a -7.4098 122a 0.0311 3.37
109a -7.4098 123a 0.1555 13.68
109a -7.4098 125a 0.4295 4.88

102 singlet∆E (eV): 7.10Osc. strength : 7.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.6764 115a -1.7833 2.58
101a -9.6764 116a -1.7064 6.8
102a -9.4735 116a -1.7064 1.95
103a -9.4042 115a -1.7833 1.78
104a -9.3554 115a -1.7833 18.88
104a -9.3554 117a -1.1590 10.34
104a -9.3554 118a -1.0546 12.57
107a -7.8651 121a -0.1060 1.04
108a -7.5587 123a 0.1555 4.13
108a -7.5587 125a 0.4295 3.17

103 singlet∆E (eV): 7.11Osc. strength : 6.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
111a -7.2388 120a -0.2067 2.1
111a -7.2388 123a 0.1555 11.42
111a -7.2388 124a 0.3562 15.49
111a -7.2388 125a 0.4295 24.84
111a -7.2388 127a 0.5999 24.77
111a -7.2388 128a 0.6907 5.23
111a -7.2388 131a 0.8417 1.85
111a -7.2388 133a 1.0648 2.11
111a -7.2388 141a 1.7175 1.15

104 singlet∆E (eV): 7.12Osc. strength : 1.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -9.4042 115a -1.7833 1.08
104a -9.3554 115a -1.7833 12.4
104a -9.3554 117a -1.1590 9.85
104a -9.3554 118a -1.0546 7.91
107a -7.8651 120a -0.2067 1.48
107a -7.8651 122a 0.0311 1.57
108a -7.5587 123a 0.1555 3.81
108a -7.5587 124a 0.3562 2.41
108a -7.5587 125a 0.4295 6.5
108a -7.5587 128a 0.6907 8.17

105 singlet∆E (eV): 7.13Osc. strength : 4.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8651 123a 0.1555 2.42
108a -7.5587 122a 0.0311 1.95
108a -7.5587 123a 0.1555 7.66
109a -7.4098 122a 0.0311 5.16
109a -7.4098 131a 0.8417 1.14
109a -7.4098 132a 0.9012 1.05
112a -7.1557 123a 0.1555 1.22
112a -7.1557 125a 0.4295 4.16
112a -7.1557 126a 0.5108 54.26
112a -7.1557 129a 0.7199 3.57

106 singlet∆E (eV): 7.15Osc. strength : 8.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -10.5097 113a -2.4750 1.73
100a -9.7785 116a -1.7064 1.48
101a -9.6764 116a -1.7064 40.35
101a -9.6764 117a -1.1590 8.29
102a -9.4735 116a -1.7064 1.24
102a -9.4735 117a -1.1590 1.19
103a -9.4042 115a -1.7833 1.66
104a -9.3554 115a -1.7833 23.02
104a -9.3554 116a -1.7064 6.72
104a -9.3554 117a -1.1590 1.36

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8651 120a -0.2067 1.49
107a -7.8651 122a 0.0311 12.3
108a -7.5587 122a 0.0311 1.42
108a -7.5587 124a 0.3562 20.66
108a -7.5587 128a 0.6907 1.08
108a -7.5587 132a 0.9012 2.72
109a -7.4098 123a 0.1555 1.45
109a -7.4098 124a 0.3562 14.72
109a -7.4098 125a 0.4295 1.67
109a -7.4098 127a 0.5999 1.45

108 singlet∆E (eV): 7.19Osc. strength : 1.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8651 122a 0.0311 2.81
108a -7.5587 124a 0.3562 3.11
109a -7.4098 124a 0.3562 3.91
109a -7.4098 125a 0.4295 1.13
110a -7.2826 120a -0.2067 1.29
110a -7.2826 123a 0.1555 4.16
110a -7.2826 124a 0.3562 39.28
110a -7.2826 125a 0.4295 1.96
110a -7.2826 126a 0.5108 1.21
110a -7.2826 127a 0.5999 18.4

109 singlet∆E (eV): 7.20Osc. strength : 2.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -10.5097 113a -2.4750 1.12
107a -7.8651 119a -0.4865 2.61
107a -7.8651 120a -0.2067 2
107a -7.8651 122a 0.0311 31.18
107a -7.8651 124a 0.3562 1.06
109a -7.4098 124a 0.3562 1.89
109a -7.4098 125a 0.4295 16.99
109a -7.4098 128a 0.6907 1.3
111a -7.2388 126a 0.5108 4.65
112a -7.1557 125a 0.4295 3.91

110 singlet∆E (eV): 7.22Osc. strength : 7.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.6764 115a -1.7833 1.43
101a -9.6764 117a -1.1590 2.44
107a -7.8651 122a 0.0311 11.02
108a -7.5587 124a 0.3562 2.95
111a -7.2388 122a 0.0311 1.61
111a -7.2388 123a 0.1555 3.12
111a -7.2388 126a 0.5108 44.47
111a -7.2388 129a 0.7199 1.46
111a -7.2388 131a 0.8417 3.82
111a -7.2388 132a 0.9012 4.7

111 singlet∆E (eV): 7.22Osc. strength : 6.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7785 115a -1.7833 1.68
101a -9.6764 115a -1.7833 24.89
101a -9.6764 117a -1.1590 33.04
101a -9.6764 118a -1.0546 1.26
102a -9.4735 115a -1.7833 1.46
102a -9.4735 117a -1.1590 7.27
103a -9.4042 117a -1.1590 4.04
104a -9.3554 115a -1.7833 3.68
104a -9.3554 118a -1.0546 3.01
105a -8.8253 117a -1.1590 2.82

112 singlet∆E (eV): 7.23Osc. strength : 4.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.6764 115a -1.7833 1
106a -8.6898 119a -0.4865 1.66
107a -7.8651 121a -0.1060 1.8
107a -7.8651 122a 0.0311 7.4
108a -7.5587 122a 0.0311 1.27
108a -7.5587 124a 0.3562 5.8
108a -7.5587 125a 0.4295 6.78
108a -7.5587 126a 0.5108 2.63
108a -7.5587 128a 0.6907 1.79
109a -7.4098 124a 0.3562 7.12

113 singlet∆E (eV): 7.25Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -10.5097 113a -2.4750 9.01
106a -8.6898 119a -0.4865 1.04
107a -7.8651 121a -0.1060 1.94
107a -7.8651 123a 0.1555 4.58
108a -7.5587 124a 0.3562 7.83
108a -7.5587 128a 0.6907 1.71
109a -7.4098 124a 0.3562 23.34
109a -7.4098 127a 0.5999 1.46
110a -7.2826 122a 0.0311 1.19
110a -7.2826 124a 0.3562 1.54

114 singlet∆E (eV): 7.25Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -10.5097 113a -2.4750 8.16
108a -7.5587 125a 0.4295 1.78
109a -7.4098 124a 0.3562 3.77
109a -7.4098 127a 0.5999 2.13
110a -7.2826 122a 0.0311 3.64
110a -7.2826 123a 0.1555 1.17
110a -7.2826 124a 0.3562 9.74
110a -7.2826 125a 0.4295 7.62
110a -7.2826 126a 0.5108 6.39
110a -7.2826 127a 0.5999 11.44

115 singlet∆E (eV): 7.25Osc. strength : 7.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.8599 113a -2.4750 2.61
99a -10.5097 113a -2.4750 62.18
108a -7.5587 124a 0.3562 1.31
110a -7.2826 122a 0.0311 1.31
110a -7.2826 124a 0.3562 4.02
110a -7.2826 125a 0.4295 2.06
110a -7.2826 126a 0.5108 1.02
110a -7.2826 127a 0.5999 5.29

116 singlet∆E (eV): 7.27Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -8.8253 119a -0.4865 1.15
107a -7.8651 121a -0.1060 2.39
107a -7.8651 122a 0.0311 1.35
107a -7.8651 123a 0.1555 10.8
107a -7.8651 126a 0.5108 1.73
108a -7.5587 123a 0.1555 1.82
108a -7.5587 124a 0.3562 8.23
108a -7.5587 125a 0.4295 5.01
108a -7.5587 130a 0.7258 1.27
109a -7.4098 123a 0.1555 1.6

117 singlet∆E (eV): 7.28Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8651 122a 0.0311 1.04
107a -7.8651 123a 0.1555 1.92
108a -7.5587 124a 0.3562 4.1
108a -7.5587 125a 0.4295 1.2
109a -7.4098 124a 0.3562 3.18
109a -7.4098 125a 0.4295 6.27
109a -7.4098 126a 0.5108 2.11
109a -7.4098 127a 0.5999 6.46
109a -7.4098 131a 0.8417 1.8
110a -7.2826 131a 0.8417 1.57

118 singlet∆E (eV): 7.28Osc. strength : 3.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.5587 123a 0.1555 1.99
108a -7.5587 126a 0.5108 1.81
109a -7.4098 125a 0.4295 6.64
109a -7.4098 126a 0.5108 2.97
109a -7.4098 127a 0.5999 3.37
110a -7.2826 127a 0.5999 3.13
111a -7.2388 122a 0.0311 1.02
111a -7.2388 124a 0.3562 1.92
111a -7.2388 125a 0.4295 23.33
111a -7.2388 127a 0.5999 14.12

119 singlet∆E (eV): 7.29Osc. strength : 1.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8651 120a -0.2067 2.48
107a -7.8651 121a -0.1060 5.98
107a -7.8651 123a 0.1555 33.3
107a -7.8651 126a 0.5108 7.17
108a -7.5587 124a 0.3562 5.24
109a -7.4098 122a 0.0311 1.1
109a -7.4098 124a 0.3562 10.79
109a -7.4098 125a 0.4295 2.84
109a -7.4098 131a 0.8417 1.38
110a -7.2826 126a 0.5108 2.04

120 singlet∆E (eV): 7.31Osc. strength : 2.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7785 115a -1.7833 12.87
101a -9.6764 115a -1.7833 33.12
101a -9.6764 117a -1.1590 9.58
101a -9.6764 118a -1.0546 1.33
102a -9.4735 115a -1.7833 3.63
102a -9.4735 117a -1.1590 2.58
103a -9.4042 115a -1.7833 1.27
103a -9.4042 116a -1.7064 1.77
103a -9.4042 117a -1.1590 1.62
104a -9.3554 116a -1.7064 15.86

121 singlet∆E (eV): 7.32Osc. strength : 9.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8651 123a 0.1555 2.16
110a -7.2826 123a 0.1555 6.33
110a -7.2826 126a 0.5108 20.35
110a -7.2826 127a 0.5999 6.52
110a -7.2826 128a 0.6907 1.13
110a -7.2826 129a 0.7199 1.97
110a -7.2826 130a 0.7258 2.47
110a -7.2826 131a 0.8417 21.26
110a -7.2826 132a 0.9012 5.84
110a -7.2826 134a 1.1795 1.39

122 singlet∆E (eV): 7.33Osc. strength : 3.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7785 115a -1.7833 62.45
101a -9.6764 115a -1.7833 8.37
101a -9.6764 116a -1.7064 2.8
102a -9.4735 115a -1.7833 2.68
103a -9.4042 115a -1.7833 1.38
104a -9.3554 116a -1.7064 8.37
104a -9.3554 118a -1.0546 3.85

123 singlet∆E (eV): 7.34Osc. strength : 5.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.6764 116a -1.7064 2.53
104a -9.3554 116a -1.7064 2.74
104a -9.3554 118a -1.0546 1.54
108a -7.5587 125a 0.4295 1.86
108a -7.5587 126a 0.5108 3.85
109a -7.4098 127a 0.5999 2.44
110a -7.2826 126a 0.5108 1.52
110a -7.2826 127a 0.5999 1.04
110a -7.2826 131a 0.8417 3.32
110a -7.2826 132a 0.9012 1

124 singlet∆E (eV): 7.34Osc. strength : 2.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7785 115a -1.7833 5.25
100a -9.7785 116a -1.7064 1.77
101a -9.6764 115a -1.7833 9.23
101a -9.6764 116a -1.7064 11.99
101a -9.6764 117a -1.1590 1.24
101a -9.6764 118a -1.0546 5.2
102a -9.4735 117a -1.1590 1.35
102a -9.4735 118a -1.0546 1.11
103a -9.4042 116a -1.7064 1.76
103a -9.4042 117a -1.1590 1.67

125 singlet∆E (eV): 7.35Osc. strength : 2.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7785 115a -1.7833 1.17
101a -9.6764 115a -1.7833 4.78
101a -9.6764 116a -1.7064 7.88
101a -9.6764 118a -1.0546 3.24
102a -9.4735 117a -1.1590 1.16
103a -9.4042 117a -1.1590 1.66
104a -9.3554 116a -1.7064 5.14
104a -9.3554 118a -1.0546 2.86
106a -8.6898 119a -0.4865 3.67
108a -7.5587 120a -0.2067 1.21

126 singlet∆E (eV): 7.36Osc. strength : 7.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7785 116a -1.7064 4.81
107a -7.8651 124a 0.3562 1.86
107a -7.8651 128a 0.6907 1.22
108a -7.5587 125a 0.4295 2.53
108a -7.5587 126a 0.5108 2.36
108a -7.5587 127a 0.5999 1.57
109a -7.4098 123a 0.1555 2.11
109a -7.4098 126a 0.5108 3.51
109a -7.4098 127a 0.5999 7.95
109a -7.4098 129a 0.7199 1.4

127 singlet∆E (eV): 7.37Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7785 116a -1.7064 49.52
100a -9.7785 117a -1.1590 2.47
101a -9.6764 116a -1.7064 1.19
101a -9.6764 117a -1.1590 4.62
102a -9.4735 117a -1.1590 1.7
103a -9.4042 116a -1.7064 1.81
103a -9.4042 117a -1.1590 8.5
103a -9.4042 118a -1.0546 1.68
109a -7.4098 127a 0.5999 2.99
110a -7.2826 126a 0.5108 2.45

128 singlet∆E (eV): 7.38Osc. strength : 1.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7785 116a -1.7064 5.89
103a -9.4042 117a -1.1590 1.07
106a -8.6898 119a -0.4865 12.02
110a -7.2826 124a 0.3562 2.77
110a -7.2826 126a 0.5108 23.09
110a -7.2826 127a 0.5999 2.88
110a -7.2826 128a 0.6907 3.1
110a -7.2826 129a 0.7199 3.97
110a -7.2826 131a 0.8417 26.79
110a -7.2826 135a 1.2967 1.04

129 singlet∆E (eV): 7.38Osc. strength : 6.46E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -8.6898 119a -0.4865 61.04
106a -8.6898 120a -0.2067 2.75
107a -7.8651 122a 0.0311 1.28
108a -7.5587 124a 0.3562 2.75
108a -7.5587 126a 0.5108 2.02
109a -7.4098 126a 0.5108 2.04
110a -7.2826 126a 0.5108 2.94
110a -7.2826 131a 0.8417 4.32
112a -7.1557 131a 0.8417 1.65

130 singlet∆E (eV): 7.42Osc. strength : 2.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.5587 125a 0.4295 8.38
108a -7.5587 126a 0.5108 6.64
109a -7.4098 122a 0.0311 1.34
109a -7.4098 125a 0.4295 1.96
109a -7.4098 126a 0.5108 9.75
109a -7.4098 127a 0.5999 22.19
109a -7.4098 128a 0.6907 1.69
109a -7.4098 129a 0.7199 1.47
109a -7.4098 130a 0.7258 1.77
109a -7.4098 131a 0.8417 8.95

131 singlet∆E (eV): 7.44Osc. strength : 9.59E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.6764 117a -1.1590 1.21
102a -9.4735 117a -1.1590 1.4
103a -9.4042 117a -1.1590 3
107a -7.8651 123a 0.1555 1.06
107a -7.8651 124a 0.3562 3.69
107a -7.8651 125a 0.4295 1.25
107a -7.8651 128a 0.6907 2.84
107a -7.8651 132a 0.9012 1.6
108a -7.5587 124a 0.3562 6.65
108a -7.5587 125a 0.4295 8.57

132 singlet∆E (eV): 7.45Osc. strength : 3.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -10.6959 113a -2.4750 4.3
100a -9.7785 115a -1.7833 2.25
100a -9.7785 116a -1.7064 18.85
101a -9.6764 117a -1.1590 8.5
101a -9.6764 118a -1.0546 4.2
102a -9.4735 117a -1.1590 11.65
103a -9.4042 117a -1.1590 28.52
104a -9.3554 117a -1.1590 1.57
108a -7.5587 124a 0.3562 1.23
108a -7.5587 127a 0.5999 1.45

133 singlet∆E (eV): 7.47Osc. strength : 6.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -10.6959 113a -2.4750 1.43
101a -9.6764 116a -1.7064 1.84
101a -9.6764 117a -1.1590 2.17
101a -9.6764 118a -1.0546 2.74
102a -9.4735 118a -1.0546 7.89
103a -9.4042 118a -1.0546 3.53
105a -8.8253 119a -0.4865 24.3
105a -8.8253 120a -0.2067 2.23
106a -8.6898 120a -0.2067 1.1
107a -7.8651 124a 0.3562 2.71

134 singlet∆E (eV): 7.48Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -10.6959 113a -2.4750 15.86
99a -10.5097 114a -2.1048 1.77
101a -9.6764 116a -1.7064 2.1
101a -9.6764 117a -1.1590 2.23
101a -9.6764 118a -1.0546 5.18
102a -9.4735 118a -1.0546 15.89
103a -9.4042 117a -1.1590 1.23
103a -9.4042 118a -1.0546 9.13
105a -8.8253 119a -0.4865 3.03
107a -7.8651 124a 0.3562 2.73

135 singlet∆E (eV): 7.49Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.8599 113a -2.4750 1.47
98a -10.6959 113a -2.4750 52.07
98a -10.6959 114a -2.1048 1.3
99a -10.5097 114a -2.1048 5.03
100a -9.7785 116a -1.7064 2.29
102a -9.4735 118a -1.0546 1.94
103a -9.4042 117a -1.1590 5.46
103a -9.4042 118a -1.0546 1.32
105a -8.8253 119a -0.4865 2.53
107a -7.8651 124a 0.3562 1.03

136 singlet∆E (eV): 7.49Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -10.6959 113a -2.4750 2.96
101a -9.6764 116a -1.7064 2.32
101a -9.6764 117a -1.1590 3.3
101a -9.6764 118a -1.0546 4.66
102a -9.4735 118a -1.0546 14.1
103a -9.4042 117a -1.1590 1.29
103a -9.4042 118a -1.0546 6
105a -8.8253 119a -0.4865 32.74
105a -8.8253 120a -0.2067 2.02
106a -8.6898 120a -0.2067 2.32

137 singlet∆E (eV): 7.51Osc. strength : 3.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -9.4735 117a -1.1590 2.85
105a -8.8253 119a -0.4865 12.31
107a -7.8651 124a 0.3562 3.93
107a -7.8651 125a 0.4295 7.25
107a -7.8651 126a 0.5108 1.61
107a -7.8651 128a 0.6907 8.37
107a -7.8651 132a 0.9012 3.33
108a -7.5587 124a 0.3562 2.79
108a -7.5587 126a 0.5108 4.29
109a -7.4098 126a 0.5108 1.11

138 singlet∆E (eV): 7.51Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -9.4735 117a -1.1590 13.82
103a -9.4042 117a -1.1590 2.45
108a -7.5587 127a 0.5999 5.42
111a -7.2388 124a 0.3562 1.53
111a -7.2388 126a 0.5108 7.19
111a -7.2388 127a 0.5999 3.37
111a -7.2388 130a 0.7258 5.89
111a -7.2388 131a 0.8417 31.25
111a -7.2388 133a 1.0648 4.33
111a -7.2388 134a 1.1795 2.57

139 singlet∆E (eV): 7.51Osc. strength : 4.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -9.4735 117a -1.1590 1.29
105a -8.8253 119a -0.4865 1.26
108a -7.5587 124a 0.3562 1.45
108a -7.5587 127a 0.5999 16.65
108a -7.5587 130a 0.7258 2.15
109a -7.4098 125a 0.4295 1.08
109a -7.4098 126a 0.5108 1.52
109a -7.4098 127a 0.5999 1.01
109a -7.4098 129a 0.7199 3.1
109a -7.4098 130a 0.7258 1.56

140 singlet∆E (eV): 7.52Osc. strength : 3.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -10.6959 113a -2.4750 1.96
100a -9.7785 117a -1.1590 1.22
101a -9.6764 117a -1.1590 2.42
102a -9.4735 117a -1.1590 45.38
103a -9.4042 117a -1.1590 19.69
105a -8.8253 119a -0.4865 1.48
108a -7.5587 127a 0.5999 1.46
109a -7.4098 129a 0.7199 1.04
109a -7.4098 131a 0.8417 3.44
111a -7.2388 131a 0.8417 5.43

141 singlet∆E (eV): 7.53Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8651 124a 0.3562 14.34
107a -7.8651 128a 0.6907 2.45
107a -7.8651 132a 0.9012 2.38
108a -7.5587 127a 0.5999 2.4
109a -7.4098 129a 0.7199 4.67
109a -7.4098 130a 0.7258 1.4
110a -7.2826 125a 0.4295 3.05
110a -7.2826 126a 0.5108 5.14
110a -7.2826 127a 0.5999 3.13
110a -7.2826 128a 0.6907 20.19

142 singlet∆E (eV): 7.54Osc. strength : 1.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8651 123a 0.1555 1.25
107a -7.8651 124a 0.3562 13.86
107a -7.8651 125a 0.4295 1.06
108a -7.5587 125a 0.4295 3.84
108a -7.5587 126a 0.5108 11.93
108a -7.5587 127a 0.5999 11.67
108a -7.5587 128a 0.6907 3.25
108a -7.5587 130a 0.7258 1.34
109a -7.4098 126a 0.5108 6.82
109a -7.4098 127a 0.5999 3.67

143 singlet∆E (eV): 7.56Osc. strength : 6.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8651 119a -0.4865 1.14
107a -7.8651 122a 0.0311 1.78
107a -7.8651 124a 0.3562 18.6
107a -7.8651 125a 0.4295 33.67
107a -7.8651 128a 0.6907 4.36
107a -7.8651 130a 0.7258 3.25
108a -7.5587 126a 0.5108 5.53
109a -7.4098 126a 0.5108 3.43
109a -7.4098 128a 0.6907 1.11
110a -7.2826 128a 0.6907 1.78

144 singlet∆E (eV): 7.56Osc. strength : 9.59E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8651 124a 0.3562 1.31
107a -7.8651 125a 0.4295 1.72
108a -7.5587 126a 0.5108 2.37
111a -7.2388 126a 0.5108 5.19
111a -7.2388 127a 0.5999 3.47
111a -7.2388 128a 0.6907 40.2
111a -7.2388 129a 0.7199 20.73
111a -7.2388 130a 0.7258 1.33
111a -7.2388 132a 0.9012 11.53

145 singlet∆E (eV): 7.56Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -10.9472 113a -2.4750 6.64
97a -10.8599 113a -2.4750 1.73
97a -10.8599 114a -2.1048 1.13
98a -10.6959 113a -2.4750 4.71
99a -10.5097 114a -2.1048 59.81
109a -7.4098 128a 0.6907 4.98
112a -7.1557 129a 0.7199 1.67

146 singlet∆E (eV): 7.57Osc. strength : 1.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -10.5097 114a -2.1048 5.89
107a -7.8651 124a 0.3562 1.5
108a -7.5587 124a 0.3562 2.7
108a -7.5587 126a 0.5108 1.79
108a -7.5587 127a 0.5999 8.1
108a -7.5587 130a 0.7258 1.86
109a -7.4098 124a 0.3562 1.03
109a -7.4098 125a 0.4295 1.01
109a -7.4098 126a 0.5108 3.18
109a -7.4098 128a 0.6907 17.9

147 singlet∆E (eV): 7.58Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.6764 116a -1.7064 2.74
101a -9.6764 117a -1.1590 1.36
101a -9.6764 118a -1.0546 43.22
102a -9.4735 118a -1.0546 11.16
103a -9.4042 118a -1.0546 5.87
108a -7.5587 127a 0.5999 2.28
108a -7.5587 128a 0.6907 1.02
109a -7.4098 125a 0.4295 1.01
109a -7.4098 128a 0.6907 3.08
109a -7.4098 130a 0.7258 1.05

148 singlet∆E (eV): 7.59Osc. strength : 2.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.8599 113a -2.4750 2.21
98a -10.6959 113a -2.4750 1.79
99a -10.5097 114a -2.1048 3.43
101a -9.6764 116a -1.7064 1.07
101a -9.6764 118a -1.0546 13.58
102a -9.4735 118a -1.0546 4.45
103a -9.4042 118a -1.0546 2
107a -7.8651 125a 0.4295 1.68
107a -7.8651 126a 0.5108 1.66
108a -7.5587 126a 0.5108 1.11

149 singlet∆E (eV): 7.60Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.5587 127a 0.5999 1.58
108a -7.5587 128a 0.6907 1.78
108a -7.5587 132a 0.9012 1.28
109a -7.4098 125a 0.4295 2.57
109a -7.4098 128a 0.6907 8.84
109a -7.4098 129a 0.7199 1.26
109a -7.4098 130a 0.7258 13.64
109a -7.4098 132a 0.9012 1.06
111a -7.2388 126a 0.5108 2.27
111a -7.2388 127a 0.5999 2.41

150 singlet∆E (eV): 7.61Osc. strength : 2.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.5587 127a 0.5999 2.03
110a -7.2826 126a 0.5108 1.91
110a -7.2826 128a 0.6907 9.82
110a -7.2826 129a 0.7199 5.33
110a -7.2826 130a 0.7258 32.2
110a -7.2826 132a 0.9012 24.26
110a -7.2826 136a 1.3705 5.04
110a -7.2826 137a 1.4579 3.26
110a -7.2826 139a 1.5577 5.8

151 singlet∆E (eV): 7.62Osc. strength : 5.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.8599 113a -2.4750 15.23
98a -10.6959 114a -2.1048 1.95
107a -7.8651 124a 0.3562 1.75
109a -7.4098 130a 0.7258 20.44
109a -7.4098 131a 0.8417 2.26
109a -7.4098 132a 0.9012 2.39
111a -7.2388 131a 0.8417 1.46
111a -7.2388 132a 0.9012 4.13
111a -7.2388 133a 1.0648 4.25
112a -7.1557 129a 0.7199 3.64

152 singlet∆E (eV): 7.64Osc. strength : 4.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.8599 113a -2.4750 57.1
98a -10.6959 114a -2.1048 6.91
99a -10.5097 113a -2.4750 1.9
99a -10.5097 114a -2.1048 1.86
107a -7.8651 125a 0.4295 1.02
108a -7.5587 130a 0.7258 1.4
108a -7.5587 131a 0.8417 1.17
109a -7.4098 130a 0.7258 6.86
112a -7.1557 133a 1.0648 4.98

153 singlet∆E (eV): 7.64Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7785 118a -1.0546 4.8
102a -9.4735 118a -1.0546 30.36
103a -9.4042 118a -1.0546 35.64
104a -9.3554 118a -1.0546 1.43
107a -7.8651 120a -0.2067 1.12
107a -7.8651 123a 0.1555 1.43
107a -7.8651 124a 0.3562 1.13
107a -7.8651 125a 0.4295 2.49
107a -7.8651 126a 0.5108 8.23
107a -7.8651 128a 0.6907 1.55

154 singlet∆E (eV): 7.66Osc. strength : 1.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -9.4735 118a -1.0546 1.73
103a -9.4042 118a -1.0546 4.32
107a -7.8651 123a 0.1555 1.4
107a -7.8651 124a 0.3562 1.35
107a -7.8651 125a 0.4295 1.61
107a -7.8651 126a 0.5108 7.93
108a -7.5587 127a 0.5999 1.52
108a -7.5587 130a 0.7258 1.39
109a -7.4098 128a 0.6907 1.65
109a -7.4098 132a 0.9012 3.1

155 singlet∆E (eV): 7.66Osc. strength : 2.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -7.4098 129a 0.7199 4.84
109a -7.4098 130a 0.7258 3.3
110a -7.2826 127a 0.5999 4.82
110a -7.2826 129a 0.7199 7.14
110a -7.2826 130a 0.7258 9.72
110a -7.2826 132a 0.9012 15.99
111a -7.2388 129a 0.7199 10.61
111a -7.2388 131a 0.8417 2.09
111a -7.2388 132a 0.9012 4.69
111a -7.2388 133a 1.0648 5.78

156 singlet∆E (eV): 7.66Osc. strength : 3.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -9.4735 118a -1.0546 1.9
103a -9.4042 118a -1.0546 4.07
107a -7.8651 123a 0.1555 1.54
107a -7.8651 126a 0.5108 9.88
108a -7.5587 127a 0.5999 2.27
108a -7.5587 128a 0.6907 4.99
108a -7.5587 130a 0.7258 1.33
109a -7.4098 128a 0.6907 2.65
109a -7.4098 129a 0.7199 3.47
109a -7.4098 132a 0.9012 1.75

157 singlet∆E (eV): 7.67Osc. strength : 6.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -9.4735 118a -1.0546 1.7
103a -9.4042 118a -1.0546 5.71
107a -7.8651 123a 0.1555 2.21
107a -7.8651 124a 0.3562 3.73
107a -7.8651 125a 0.4295 5.57
107a -7.8651 126a 0.5108 11.61
108a -7.5587 128a 0.6907 3.37
108a -7.5587 129a 0.7199 1.43
108a -7.5587 130a 0.7258 4.21
108a -7.5587 131a 0.8417 1.3

158 singlet∆E (eV): 7.68Osc. strength : 2.76E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -10.9472 113a -2.4750 3.42
107a -7.8651 126a 0.5108 1.29
108a -7.5587 124a 0.3562 2.27
108a -7.5587 127a 0.5999 6.1
108a -7.5587 130a 0.7258 24.1
108a -7.5587 131a 0.8417 4.89
108a -7.5587 132a 0.9012 5.06
108a -7.5587 133a 1.0648 2.38
109a -7.4098 127a 0.5999 1.68
109a -7.4098 129a 0.7199 8.31

159 singlet∆E (eV): 7.70Osc. strength : 8.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -10.6959 115a -1.7833 2.08
100a -9.7785 117a -1.1590 2.79
103a -9.4042 118a -1.0546 1.15
107a -7.8651 124a 0.3562 1.8
107a -7.8651 125a 0.4295 1.57
107a -7.8651 126a 0.5108 2.74
108a -7.5587 128a 0.6907 1.54
108a -7.5587 130a 0.7258 3.86
108a -7.5587 131a 0.8417 1.3
108a -7.5587 132a 0.9012 7.49

160 singlet∆E (eV): 7.70Osc. strength : 8.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.1822 113a -2.4750 9.34
96a -10.9472 113a -2.4750 49.99
97a -10.8599 113a -2.4750 1.23
98a -10.6959 114a -2.1048 2.05
99a -10.5097 114a -2.1048 6.34
100a -9.7785 117a -1.1590 8.58
103a -9.4042 117a -1.1590 1.48
107a -7.8651 126a 0.5108 1.45
108a -7.5587 130a 0.7258 1.46
112a -7.1557 134a 1.1795 1.33

161 singlet∆E (eV): 7.74Osc. strength : 4.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.8599 113a -2.4750 1.41
98a -10.6959 114a -2.1048 7.11
99a -10.5097 115a -1.7833 2.29
99a -10.5097 116a -1.7064 1.04
100a -9.7785 117a -1.1590 6.88
106a -8.6898 120a -0.2067 3.22
108a -7.5587 127a 0.5999 1.56
108a -7.5587 132a 0.9012 1.32
109a -7.4098 125a 0.4295 1.44
109a -7.4098 130a 0.7258 3.78

162 singlet∆E (eV): 7.75Osc. strength : 3.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.1822 113a -2.4750 1.54
98a -10.6959 114a -2.1048 2.34
105a -8.8253 119a -0.4865 2.61
105a -8.8253 120a -0.2067 2.03
106a -8.6898 119a -0.4865 3.61
106a -8.6898 120a -0.2067 56.43
106a -8.6898 122a 0.0311 3.54
107a -7.8651 126a 0.5108 1.9
107a -7.8651 127a 0.5999 1.12
108a -7.5587 128a 0.6907 1.4

163 singlet∆E (eV): 7.75Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.1822 113a -2.4750 1.9
96a -10.9472 113a -2.4750 5.54
98a -10.6959 114a -2.1048 1.17
100a -9.7785 117a -1.1590 45.43
103a -9.4042 117a -1.1590 3.09
106a -8.6898 120a -0.2067 3.53
108a -7.5587 129a 0.7199 1.11
108a -7.5587 131a 0.8417 5.31
108a -7.5587 133a 1.0648 3.93
108a -7.5587 134a 1.1795 1.44

164 singlet∆E (eV): 7.75Osc. strength : 3.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.1822 113a -2.4750 1.68
96a -10.9472 113a -2.4750 4.02
99a -10.5097 115a -1.7833 1.03
99a -10.5097 116a -1.7064 1.67
100a -9.7785 117a -1.1590 11.72
103a -9.4042 117a -1.1590 1.43
108a -7.5587 128a 0.6907 6.59
108a -7.5587 129a 0.7199 5.19
108a -7.5587 130a 0.7258 2.35
108a -7.5587 131a 0.8417 13.84

165 singlet∆E (eV): 7.77Osc. strength : 4.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -10.6959 114a -2.1048 18.08
98a -10.6959 115a -1.7833 1.36
99a -10.5097 115a -1.7833 1.04
106a -8.6898 120a -0.2067 2.99
109a -7.4098 130a 0.7258 1.72
109a -7.4098 131a 0.8417 1.56
109a -7.4098 132a 0.9012 3.73
109a -7.4098 133a 1.0648 1.54
110a -7.2826 125a 0.4295 1.62
110a -7.2826 130a 0.7258 1.85

166 singlet∆E (eV): 7.78Osc. strength : 2.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.8599 113a -2.4750 2.46
98a -10.6959 114a -2.1048 19.96
98a -10.6959 116a -1.7064 1.36
99a -10.5097 115a -1.7833 3.13
99a -10.5097 116a -1.7064 3.04
100a -9.7785 117a -1.1590 2.19
106a -8.6898 121a -0.1060 2.15
109a -7.4098 131a 0.8417 1.71
109a -7.4098 133a 1.0648 2.34
110a -7.2826 133a 1.0648 11.75

167 singlet∆E (eV): 7.79Osc. strength : 7.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -10.6959 114a -2.1048 2.6
100a -9.7785 118a -1.0546 2.08
106a -8.6898 121a -0.1060 9.66
107a -7.8651 125a 0.4295 2.99
107a -7.8651 126a 0.5108 6.79
107a -7.8651 127a 0.5999 2.55
107a -7.8651 128a 0.6907 3.85
107a -7.8651 129a 0.7199 1.7
107a -7.8651 130a 0.7258 2.18
109a -7.4098 131a 0.8417 1.03

168 singlet∆E (eV): 7.81Osc. strength : 2.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.1822 113a -2.4750 2.35
98a -10.6959 114a -2.1048 5.4
100a -9.7785 118a -1.0546 4.73
103a -9.4042 118a -1.0546 1.01
105a -8.8253 120a -0.2067 1.24
105a -8.8253 121a -0.1060 1
106a -8.6898 121a -0.1060 15.76
107a -7.8651 125a 0.4295 1.09
107a -7.8651 126a 0.5108 3.52
107a -7.8651 127a 0.5999 2.28

169 singlet∆E (eV): 7.81Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.5587 128a 0.6907 9.78
108a -7.5587 129a 0.7199 22.89
108a -7.5587 131a 0.8417 7.22
108a -7.5587 132a 0.9012 12.57
108a -7.5587 133a 1.0648 9.1
109a -7.4098 132a 0.9012 5.29
109a -7.4098 133a 1.0648 3.78
112a -7.1557 136a 1.3705 7.71
112a -7.1557 139a 1.5577 1.9

170 singlet∆E (eV): 7.82Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -10.6959 114a -2.1048 1.32
105a -8.8253 121a -0.1060 1.67
106a -8.6898 121a -0.1060 9.63
107a -7.8651 125a 0.4295 2.42
107a -7.8651 126a 0.5108 3.31
107a -7.8651 128a 0.6907 3.92
107a -7.8651 132a 0.9012 1.06
108a -7.5587 129a 0.7199 3.73
110a -7.2826 134a 1.1795 1.96
111a -7.2388 131a 0.8417 4.66

171 singlet∆E (eV): 7.83Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -8.8253 121a -0.1060 2.39
106a -8.6898 121a -0.1060 18.37
107a -7.8651 125a 0.4295 3.47
107a -7.8651 126a 0.5108 4.36
107a -7.8651 128a 0.6907 5.36
107a -7.8651 129a 0.7199 1.16
107a -7.8651 132a 0.9012 1.4
108a -7.5587 128a 0.6907 1.11
108a -7.5587 129a 0.7199 3.13
110a -7.2826 135a 1.2967 1.29

172 singlet∆E (eV): 7.83Osc. strength : 4.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -10.6959 114a -2.1048 1.29
100a -9.7785 118a -1.0546 13.02
103a -9.4042 118a -1.0546 1.31
106a -8.6898 120a -0.2067 1.77
106a -8.6898 121a -0.1060 2.48
107a -7.8651 127a 0.5999 16.16
107a -7.8651 130a 0.7258 1.89
108a -7.5587 129a 0.7199 13.81
108a -7.5587 130a 0.7258 1.49
108a -7.5587 132a 0.9012 1.91

173 singlet∆E (eV): 7.84Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.1822 113a -2.4750 1.58
99a -10.5097 116a -1.7064 1.91
100a -9.7785 118a -1.0546 7.69
103a -9.4042 118a -1.0546 1.28
107a -7.8651 127a 0.5999 3.35
108a -7.5587 127a 0.5999 2.2
108a -7.5587 129a 0.7199 12.62
108a -7.5587 130a 0.7258 10.79
108a -7.5587 131a 0.8417 8.12
108a -7.5587 133a 1.0648 2.3

174 singlet∆E (eV): 7.85Osc. strength : 2.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -10.6959 114a -2.1048 1.46
100a -9.7785 118a -1.0546 5.35
105a -8.8253 120a -0.2067 1.86
107a -7.8651 124a 0.3562 2.67
107a -7.8651 125a 0.4295 5.15
107a -7.8651 126a 0.5108 3.33
107a -7.8651 127a 0.5999 11.53
107a -7.8651 128a 0.6907 5.49
110a -7.2826 126a 0.5108 1.08
110a -7.2826 129a 0.7199 1.49

175 singlet∆E (eV): 7.86Osc. strength : 4.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.1822 113a -2.4750 1.47
105a -8.8253 120a -0.2067 5.26
106a -8.6898 121a -0.1060 1.57
107a -7.8651 127a 0.5999 1.05
107a -7.8651 128a 0.6907 1.61
108a -7.5587 129a 0.7199 7.77
108a -7.5587 130a 0.7258 1.09
108a -7.5587 132a 0.9012 24.25
109a -7.4098 132a 0.9012 5.23
109a -7.4098 133a 1.0648 10.57

176 singlet∆E (eV): 7.86Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -10.6959 115a -1.7833 3.36
99a -10.5097 116a -1.7064 5.69
105a -8.8253 120a -0.2067 1
108a -7.5587 127a 0.5999 2.73
108a -7.5587 128a 0.6907 8.18
108a -7.5587 129a 0.7199 5.12
108a -7.5587 130a 0.7258 6.5
108a -7.5587 131a 0.8417 13.44
108a -7.5587 132a 0.9012 1.38
108a -7.5587 133a 1.0648 2.73

177 singlet∆E (eV): 7.88Osc. strength : 3.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.1822 113a -2.4750 20.82
96a -10.9472 113a -2.4750 3.87
96a -10.9472 114a -2.1048 1.18
97a -10.8599 114a -2.1048 1.9
98a -10.6959 115a -1.7833 4.92
99a -10.5097 116a -1.7064 13.23
105a -8.8253 120a -0.2067 8.4
108a -7.5587 128a 0.6907 2.49
108a -7.5587 129a 0.7199 1.47
108a -7.5587 130a 0.7258 3.58

178 singlet∆E (eV): 7.88Osc. strength : 2.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.1822 113a -2.4750 12.63
96a -10.9472 113a -2.4750 3.46
96a -10.9472 114a -2.1048 1.46
98a -10.6959 114a -2.1048 2.12
100a -9.7785 118a -1.0546 8.57
105a -8.8253 119a -0.4865 3.6
105a -8.8253 120a -0.2067 23.91
106a -8.6898 120a -0.2067 2.06
106a -8.6898 121a -0.1060 2.89
106a -8.6898 122a 0.0311 1.94

179 singlet∆E (eV): 7.90Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.1822 113a -2.4750 4.57
96a -10.9472 113a -2.4750 1.5
97a -10.8599 114a -2.1048 2.04
99a -10.5097 116a -1.7064 2.49
100a -9.7785 118a -1.0546 4.14
105a -8.8253 119a -0.4865 1.92
105a -8.8253 120a -0.2067 16
106a -8.6898 121a -0.1060 1.62
106a -8.6898 122a 0.0311 3.2
107a -7.8651 127a 0.5999 14.63

180 singlet∆E (eV): 7.91Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.1822 113a -2.4750 6.35
96a -10.9472 113a -2.4750 1.11
98a -10.6959 114a -2.1048 1
99a -10.5097 115a -1.7833 1.61
100a -9.7785 118a -1.0546 7.12
107a -7.8651 127a 0.5999 1.42
108a -7.5587 133a 1.0648 2.94
109a -7.4098 133a 1.0648 3.46
109a -7.4098 135a 1.2967 1.3
110a -7.2826 132a 0.9012 7.38

181 singlet∆E (eV): 7.91Osc. strength : 9.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.1822 113a -2.4750 3.78
96a -10.9472 113a -2.4750 2.04
98a -10.6959 114a -2.1048 2.99
98a -10.6959 115a -1.7833 1.93
99a -10.5097 115a -1.7833 7.08
100a -9.7785 118a -1.0546 10.06
107a -7.8651 127a 0.5999 4.73
108a -7.5587 131a 0.8417 1.79
108a -7.5587 133a 1.0648 1.24
110a -7.2826 132a 0.9012 8.11

182 singlet∆E (eV): 7.92Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
111a -7.2388 131a 0.8417 4.9
111a -7.2388 133a 1.0648 5.06
111a -7.2388 134a 1.1795 14.98
111a -7.2388 135a 1.2967 4.84
111a -7.2388 136a 1.3705 4.73
111a -7.2388 138a 1.5007 41.79
111a -7.2388 139a 1.5577 1.21
111a -7.2388 140a 1.6915 2.58
111a -7.2388 143a 1.9320 4.22
112a -7.1557 138a 1.5007 1.97

183 singlet∆E (eV): 7.93Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.1822 113a -2.4750 11.46
95a -11.1822 114a -2.1048 1.11
96a -10.9472 113a -2.4750 1.87
97a -10.8599 114a -2.1048 5.56
98a -10.6959 115a -1.7833 2.1
99a -10.5097 115a -1.7833 4.57
99a -10.5097 116a -1.7064 1.51
100a -9.7785 118a -1.0546 10.07
105a -8.8253 120a -0.2067 1.89
106a -8.6898 121a -0.1060 1.12

184 singlet∆E (eV): 7.94Osc. strength : 7.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.8599 114a -2.1048 12.06
99a -10.5097 116a -1.7064 2.18
100a -9.7785 118a -1.0546 1.1
105a -8.8253 120a -0.2067 5.4
106a -8.6898 122a 0.0311 1.42
108a -7.5587 131a 0.8417 2.94
108a -7.5587 132a 0.9012 1.71
108a -7.5587 133a 1.0648 7.05
109a -7.4098 132a 0.9012 1.38
109a -7.4098 133a 1.0648 12.14

185 singlet∆E (eV): 7.95Osc. strength : 3.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.8599 114a -2.1048 34.09
98a -10.6959 114a -2.1048 3.02
98a -10.6959 115a -1.7833 1.9
99a -10.5097 115a -1.7833 10.61
105a -8.8253 120a -0.2067 1.74
107a -7.8651 127a 0.5999 1.29
107a -7.8651 130a 0.7258 1.3
109a -7.4098 133a 1.0648 3.76
109a -7.4098 134a 1.1795 4.83
109a -7.4098 136a 1.3705 1.79

186 singlet∆E (eV): 7.96Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -10.5097 115a -1.7833 2.38
104a -9.3554 120a -0.2067 2.14
104a -9.3554 121a -0.1060 5.74
104a -9.3554 123a 0.1555 3.01
105a -8.8253 121a -0.1060 18.4
105a -8.8253 122a 0.0311 3.23
106a -8.6898 121a -0.1060 8.95
106a -8.6898 122a 0.0311 5.19
106a -8.6898 123a 0.1555 5.31
106a -8.6898 124a 0.3562 1.31

187 singlet∆E (eV): 7.97Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.8599 114a -2.1048 3.2
99a -10.5097 115a -1.7833 1.93
105a -8.8253 120a -0.2067 1.3
105a -8.8253 121a -0.1060 1.11
106a -8.6898 122a 0.0311 2.6
108a -7.5587 131a 0.8417 3.57
108a -7.5587 132a 0.9012 3.36
108a -7.5587 133a 1.0648 2.85
108a -7.5587 134a 1.1795 8.99
108a -7.5587 136a 1.3705 1.04

188 singlet∆E (eV): 7.98Osc. strength : 4.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.8599 114a -2.1048 4.97
99a -10.5097 116a -1.7064 1.01
105a -8.8253 120a -0.2067 2.59
105a -8.8253 121a -0.1060 6.95
106a -8.6898 121a -0.1060 3.61
107a -7.8651 124a 0.3562 1.62
107a -7.8651 127a 0.5999 1.69
107a -7.8651 130a 0.7258 12.7
107a -7.8651 131a 0.8417 4.57
107a -7.8651 132a 0.9012 4.79

189 singlet∆E (eV): 7.98Osc. strength : 2.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -10.5097 115a -1.7833 4.56
105a -8.8253 120a -0.2067 2.28
105a -8.8253 121a -0.1060 19.02
106a -8.6898 122a 0.0311 1.5
107a -7.8651 128a 0.6907 1.12
107a -7.8651 130a 0.7258 3.31
107a -7.8651 132a 0.9012 1.1
108a -7.5587 134a 1.1795 2.17
109a -7.4098 133a 1.0648 1.77
109a -7.4098 134a 1.1795 2.58

190 singlet∆E (eV): 7.99Osc. strength : 2.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.8599 114a -2.1048 2.55
99a -10.5097 115a -1.7833 2.53
99a -10.5097 116a -1.7064 1.11
104a -9.3554 121a -0.1060 1.16
105a -8.8253 121a -0.1060 6.38
105a -8.8253 123a 0.1555 1.87
106a -8.6898 120a -0.2067 1.64
106a -8.6898 122a 0.0311 23.6
106a -8.6898 123a 0.1555 1.29
106a -8.6898 124a 0.3562 2.04

191 singlet∆E (eV): 8.00Osc. strength : 7.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.8599 114a -2.1048 6.76
99a -10.5097 115a -1.7833 6.44
99a -10.5097 116a -1.7064 3.24
105a -8.8253 121a -0.1060 3.96
107a -7.8651 130a 0.7258 2.38
107a -7.8651 131a 0.8417 1.87
108a -7.5587 133a 1.0648 2.89
108a -7.5587 134a 1.1795 5.3
109a -7.4098 134a 1.1795 7.36
109a -7.4098 135a 1.2967 2.85

192 singlet∆E (eV): 8.01Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -10.9472 114a -2.1048 1.03
97a -10.8599 114a -2.1048 1.11
103a -9.4042 121a -0.1060 1.64
104a -9.3554 120a -0.2067 6.37
104a -9.3554 121a -0.1060 26.62
104a -9.3554 123a 0.1555 14.02
104a -9.3554 126a 0.5108 1.38
104a -9.3554 128a 0.6907 1.67
105a -8.8253 121a -0.1060 2.38
105a -8.8253 122a 0.0311 2.23

193 singlet∆E (eV): 8.01Osc. strength : 2.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -10.5097 116a -1.7064 2.36
105a -8.8253 121a -0.1060 3.08
106a -8.6898 122a 0.0311 2.06
107a -7.8651 130a 0.7258 2.84
107a -7.8651 131a 0.8417 1.34
107a -7.8651 132a 0.9012 1.41
108a -7.5587 133a 1.0648 2
108a -7.5587 134a 1.1795 1.58
109a -7.4098 134a 1.1795 1.92
109a -7.4098 135a 1.2967 1.78

194 singlet∆E (eV): 8.02Osc. strength : 3.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.1822 113a -2.4750 1.02
96a -10.9472 114a -2.1048 4.54
97a -10.8599 114a -2.1048 3.39
99a -10.5097 116a -1.7064 2.28
103a -9.4042 119a -0.4865 1.14
104a -9.3554 121a -0.1060 2.23
104a -9.3554 123a 0.1555 1.04
105a -8.8253 120a -0.2067 1.12
105a -8.8253 122a 0.0311 1.34
106a -8.6898 122a 0.0311 4.17

195 singlet∆E (eV): 8.03Osc. strength : 9.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -11.7806 113a -2.4750 1.11
95a -11.1822 114a -2.1048 1.13
96a -10.9472 114a -2.1048 15.78
97a -10.8599 114a -2.1048 1.61
99a -10.5097 116a -1.7064 1.22
103a -9.4042 119a -0.4865 5.45
103a -9.4042 121a -0.1060 1.28
104a -9.3554 121a -0.1060 1.53
104a -9.3554 123a 0.1555 1.16
105a -8.8253 121a -0.1060 5.74

196 singlet∆E (eV): 8.03Osc. strength : 2.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.1822 114a -2.1048 6.8
96a -10.9472 114a -2.1048 29.84
97a -10.8599 116a -1.7064 1.1
97a -10.8599 117a -1.1590 2.87
99a -10.5097 115a -1.7833 1.12
99a -10.5097 116a -1.7064 1.45
99a -10.5097 117a -1.1590 1.17
108a -7.5587 133a 1.0648 1.5
108a -7.5587 134a 1.1795 2.78
109a -7.4098 135a 1.2967 5.54

197 singlet∆E (eV): 8.04Osc. strength : 4.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.8599 117a -1.1590 1.6
98a -10.6959 115a -1.7833 1.21
99a -10.5097 115a -1.7833 5.4
99a -10.5097 117a -1.1590 1.05
102a -9.4735 119a -0.4865 3.23
103a -9.4042 119a -0.4865 24.59
103a -9.4042 121a -0.1060 2.15
104a -9.3554 119a -0.4865 2.43
105a -8.8253 121a -0.1060 1
108a -7.5587 134a 1.1795 6.61

198 singlet∆E (eV): 8.05Osc. strength : 2.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.1822 114a -2.1048 1.41
96a -10.9472 114a -2.1048 3.59
97a -10.8599 114a -2.1048 2
97a -10.8599 116a -1.7064 4.36
97a -10.8599 117a -1.1590 7.14
97a -10.8599 118a -1.0546 3.39
98a -10.6959 115a -1.7833 1.11
99a -10.5097 115a -1.7833 1.2
99a -10.5097 116a -1.7064 4.15
99a -10.5097 117a -1.1590 3.98

199 singlet∆E (eV): 8.06Osc. strength : 2.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.8599 117a -1.1590 1.68
99a -10.5097 115a -1.7833 1.76
99a -10.5097 116a -1.7064 1.34
103a -9.4042 119a -0.4865 17.14
103a -9.4042 121a -0.1060 1.12
104a -9.3554 119a -0.4865 2.32
105a -8.8253 121a -0.1060 1.24
105a -8.8253 122a 0.0311 1.11
109a -7.4098 134a 1.1795 1.32
109a -7.4098 135a 1.2967 4.98

200 singlet∆E (eV): 8.06Osc. strength : 8.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -10.9472 114a -2.1048 7.61
96a -10.9472 115a -1.7833 1.25
97a -10.8599 115a -1.7833 1.48
97a -10.8599 116a -1.7064 2.46
97a -10.8599 117a -1.1590 5.07
97a -10.8599 118a -1.0546 1.81
98a -10.6959 115a -1.7833 7.67
99a -10.5097 115a -1.7833 7.41
99a -10.5097 116a -1.7064 1.05
99a -10.5097 117a -1.1590 2.55

Final results

Total Energy -2773.9848565 Eh
Final Single Point Energy -2773.9139912
CPCM Dielectric -0.38047292 Eh
Nuclear Repulsion 3245.19967615 Eh

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