GENERAL INFO

Title: /Principal_dataset/3e 3e-f-cation_water__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328809
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C16H18N6O2S2
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 1.647357
S2 C20 1.648447
C3 C11 1.495311
C3 H42 1.090877
C3 H44 1.094022
C3 H43 1.092833
N4 C23 1.440642
N4 H41 1.027866
N4 H27 1.024235
N4 H28 1.063061
N5 H29 1.070887
N5 H40 1.028357
N5 H30 1.024678
N5 C17 1.437009
O6 C26 1.232173
O7 C16 1.232006
C8 C15 1.508112
C8 H31 1.092522
C8 C12 1.517423
C8 C25 1.504947
C9 C11 1.389601
C9 H32 1.084953
C9 C10 1.387982
C10 H33 1.083697
C10 C12 1.386788
C11 C13 1.394332
C12 C14 1.394202
C13 H34 1.085106
C13 C14 1.383805
C14 H35 1.085819
C15 C16 1.445915
C15 C17 1.347714
C16 N18 1.370517
C17 N19 1.353310
N18 H39 1.014360
N18 C20 1.358735
N19 H38 1.015209
N19 C20 1.360523
N21 C23 1.350590
N21 H37 1.015074
N21 C22 1.362094
C22 N24 1.358806
C23 C25 1.349053
N24 H36 1.014794
N24 C26 1.371454
C25 C26 1.443285

Solvation input

CPCM Dielectric -0.37962091Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1894.33355962 Eh
Nuclear Repulsion 2721.34276240 Eh
Electronic Energy -4615.67632201 Eh
One Electron Energy -7951.49568199 Eh
Two Electron Energy 3335.81935998 Eh
Potential Energy -3781.41454225 Eh
Kinetic Energy 1887.08098263 Eh
Virial Ratio 2.00384328

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 7.73049 -7.50507 0.22542
y 1.77890 -3.74227 -1.96337
z 24.09236 -22.72981 1.36255
μ [Debye] 6.10146

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 -69.616462 0.00 0 0.0000
1 singlet -69.479429 3.73 30075 332.504 2.31E-04 3.93E-02 -1.02E-02 -2.97E-02 5.02E-02
2 singlet -69.478794 3.75 30215 330.968 1.13E-04 3.27E-02 -7.76E-03 1.00E-02 3.50E-02
3 singlet -69.470419 3.97 32053 311.989 1.35E-01 1.03 -5.61E-01 -8.44E-02 1.18
4 singlet -69.466764 4.07 32855 304.371 1.74E-01 9.39E-01 -6.21E-01 -6.90E-01 1.32
5 singlet -69.463362 4.17 33601 297.609 1.06E-02 1.33E-01 -1.38E-01 2.59E-01 3.23E-01
6 singlet -69.461388 4.22 34035 293.819 2.73E-04 1.38E-02 -4.94E-02 3.19E-03 5.13E-02
7 singlet -69.460664 4.24 34194 292.456 7.95E-04 -2.71E-02 7.74E-03 -8.28E-02 8.75E-02
8 singlet -69.459137 4.28 34529 289.616 8.50E-03 2.82E-01 -2.49E-03 3.87E-02 2.84E-01
9 singlet -69.453903 4.42 35677 280.292 1.25E-02 6.25E-03 -2.82E-02 3.39E-01 3.40E-01
10 singlet -69.449731 4.54 36593 273.278 5.42E-02 -6.89E-01 2.62E-02 1.10E-01 6.98E-01
11 singlet -69.449625 4.54 36616 273.105 1.16E-02 2.97E-01 -4.14E-02 -1.22E-01 3.24E-01
12 singlet -69.449439 4.54 36657 272.799 6.79E-02 -7.64E-01 5.02E-02 1.55E-01 7.81E-01
13 singlet -69.447445 4.60 37095 269.582 2.88E-03 1.52E-01 7.72E-03 -4.92E-02 1.60E-01
14 singlet -69.443034 4.72 38063 262.725 1.02E-01 -9.34E-01 9.63E-02 -1.01E-03 9.39E-01
15 singlet -69.440498 4.79 38620 258.939 1.36E-01 -9.94E-01 2.55E-01 3.34E-01 1.07
16 singlet -69.438984 4.83 38952 256.730 3.12E-01 -1.60 2.74E-01 3.52E-02 1.62
17 singlet -69.437276 4.88 39327 254.282 1.46E-01 2.93E-01 -2.18E-02 -1.06 1.10
18 singlet -69.431898 5.02 40507 246.873 1.15E-01 1.00E-01 -7.22E-02 9.58E-01 9.66E-01
19 singlet -69.430519 5.06 40810 245.042 4.92E-03 6.64E-02 2.05E-02 -1.86E-01 1.99E-01
20 singlet -69.428071 5.13 41347 241.858 1.05E-01 1.78E-01 -5.81E-02 8.95E-01 9.14E-01
21 singlet -69.427451 5.14 41483 241.065 2.35E-01 2.59E-01 -1.08E-02 -1.34 1.36
22 singlet -69.424782 5.22 42069 237.709 2.52E-01 1.30 -5.04E-01 1.76E-01 1.40
23 singlet -69.423207 5.26 42415 235.771 1.85E-02 9.90E-02 -1.88E-02 -3.66E-01 3.79E-01
24 singlet -69.421281 5.31 42837 233.444 4.34E-03 -1.14E-01 3.70E-02 1.37E-01 1.82E-01
25 singlet -69.417545 5.41 43657 229.060 1.67E-02 2.96E-01 -1.57E-01 -1.14E-01 3.54E-01
26 singlet -69.414455 5.50 44335 225.556 1.04E-02 -1.94E-01 -1.99E-01 1.63E-02 2.78E-01
27 singlet -69.411678 5.57 44945 222.497 6.63E-04 -3.62E-02 -1.19E-03 5.95E-02 6.97E-02
28 singlet -69.410518 5.60 45199 221.244 4.42E-03 1.60E-03 5.68E-02 1.70E-01 1.79E-01
29 singlet -69.409784 5.62 45360 220.459 1.65E-02 -1.01E-01 -1.41E-01 -2.99E-01 3.46E-01
30 singlet -69.404250 5.77 46575 214.709 1.61E-02 2.88E-02 1.32E-01 3.09E-01 3.37E-01
31 singlet -69.403430 5.80 46755 213.883 1.94E-02 -6.05E-02 5.98E-02 -3.59E-01 3.69E-01
32 singlet -69.402422 5.82 46976 212.875 1.45E-02 -1.60E-01 1.18E-01 2.49E-01 3.19E-01
33 singlet -69.399125 5.91 47700 209.646 3.12E-03 -4.13E-02 8.96E-02 -1.08E-01 1.46E-01
34 singlet -69.398983 5.92 47731 209.509 6.60E-03 -1.03E-02 1.84E-01 1.07E-01 2.13E-01
35 singlet -69.398739 5.92 47785 209.275 6.98E-02 -4.17E-01 -5.18E-01 -1.95E-01 6.93E-01
36 singlet -69.398579 5.93 47820 209.121 4.78E-02 1.21E-01 5.48E-01 1.17E-01 5.74E-01
37 singlet -69.398360 5.93 47868 208.911 4.86E-02 1.09E-01 -1.70E-01 5.41E-01 5.78E-01
38 singlet -69.396677 5.98 48237 207.311 8.09E-03 -2.23E-01 6.49E-02 -2.88E-02 2.34E-01
39 singlet -69.394341 6.04 48750 205.131 3.24E-03 -1.10E-01 7.15E-02 -6.76E-02 1.48E-01
40 singlet -69.393941 6.06 48838 204.763 1.16E-02 -6.81E-02 -2.65E-02 2.71E-01 2.80E-01
41 singlet -69.392535 6.09 49146 203.477 7.95E-04 2.63E-02 3.04E-02 6.08E-02 7.30E-02
42 singlet -69.391748 6.11 49319 202.764 3.06E-02 3.27E-01 -3.06E-01 -6.08E-02 4.52E-01
43 singlet -69.390954 6.14 49493 202.050 1.83E-02 3.30E-01 -9.54E-02 5.72E-02 3.49E-01
44 singlet -69.390191 6.16 49661 201.369 1.31E-03 -5.39E-02 -3.11E-02 -6.93E-02 9.32E-02
45 singlet -69.389626 6.17 49785 200.868 3.49E-02 -3.22E-01 2.42E-01 2.60E-01 4.80E-01
46 singlet -69.389453 6.18 49823 200.714 2.10E-02 -1.00E-01 2.80E-01 2.24E-01 3.73E-01
47 singlet -69.388280 6.21 50080 199.682 7.55E-03 -8.10E-02 -2.05E-01 2.78E-02 2.22E-01
48 singlet -69.386400 6.26 50493 198.050 5.77E-02 -1.35E-01 4.36E-01 4.09E-01 6.13E-01
49 singlet -69.385165 6.29 50764 196.993 1.70E-01 -2.56E-01 1.00 1.88E-01 1.05
50 singlet -69.384186 6.32 50979 196.163 1.07E-02 3.12E-02 -2.56E-01 4.74E-02 2.62E-01
51 singlet -69.381175 6.40 51639 193.652 9.76E-02 -3.29E-01 5.98E-01 3.94E-01 7.89E-01
52 singlet -69.380640 6.42 51757 193.213 5.76E-03 -5.99E-02 5.77E-02 1.72E-01 1.91E-01
53 singlet -69.380237 6.43 51845 192.883 1.09E-02 -2.36E-02 -1.56E-01 -2.10E-01 2.63E-01
54 singlet -69.379648 6.44 51975 192.403 1.25E-02 -2.80E-01 6.74E-03 3.37E-02 2.82E-01
55 singlet -69.378595 6.47 52206 191.552 1.08E-01 -6.92E-02 7.40E-01 3.59E-01 8.26E-01
56 singlet -69.377904 6.49 52357 190.997 2.23E-02 1.45E-01 -3.45E-01 1.16E-03 3.74E-01
57 singlet -69.377893 6.49 52360 190.988 7.19E-03 -2.06E-01 -4.30E-02 -2.93E-02 2.12E-01
58 singlet -69.377221 6.51 52507 190.452 1.85E-01 3.09E-01 -1.00 -2.30E-01 1.07
59 singlet -69.377024 6.52 52551 190.295 4.79E-02 1.75E-01 4.23E-01 2.99E-01 5.48E-01
60 singlet -69.376928 6.52 52572 190.219 1.89E-03 -1.07E-01 5.32E-03 -1.62E-02 1.08E-01
61 singlet -69.376350 6.53 52698 189.761 5.60E-03 -2.27E-02 -1.76E-01 -5.78E-02 1.87E-01
62 singlet -69.375149 6.57 52962 188.817 1.61E-01 9.55E-01 -1.83E-01 -2.40E-01 1.00
63 singlet -69.374254 6.59 53158 188.119 7.05E-03 4.68E-02 -3.68E-02 2.00E-01 2.09E-01
64 singlet -69.373525 6.61 53318 187.554 2.00E-01 1.09 8.37E-02 -1.84E-01 1.11
65 singlet -69.372864 6.63 53463 187.046 5.42E-02 2.56E-01 -4.90E-01 -1.66E-01 5.77E-01
66 singlet -69.372395 6.64 53566 186.686 2.13E-02 6.87E-03 -2.87E-01 -2.18E-01 3.61E-01
67 singlet -69.371579 6.66 53746 186.064 7.68E-03 1.34E-01 1.51E-01 7.90E-02 2.16E-01
68 singlet -69.370306 6.70 54025 185.102 3.55E-03 -8.37E-02 -6.25E-02 1.03E-01 1.47E-01
69 singlet -69.369867 6.71 54121 184.773 2.16E-02 -1.88E-01 -2.73E-01 -1.46E-01 3.62E-01
70 singlet -69.369518 6.72 54198 184.511 7.03E-03 -3.07E-02 1.94E-01 6.15E-02 2.06E-01
71 singlet -69.368536 6.75 54413 183.781 3.31E-02 1.11E-01 -8.53E-02 4.25E-01 4.47E-01
72 singlet -69.367307 6.78 54683 182.874 3.80E-04 -5.68E-03 -2.99E-03 -4.73E-02 4.78E-02
73 singlet -69.367137 6.78 54720 182.749 1.13E-02 -2.13E-01 1.40E-01 5.16E-02 2.61E-01
74 singlet -69.366976 6.79 54756 182.631 1.30E-02 2.77E-01 3.48E-02 2.49E-02 2.80E-01
75 singlet -69.366014 6.81 54967 181.929 5.47E-02 2.17E-01 3.02E-01 4.34E-01 5.72E-01
76 singlet -69.365248 6.84 55135 181.375 4.94E-04 -4.92E-02 -1.08E-02 -2.02E-02 5.43E-02
77 singlet -69.364722 6.85 55250 180.996 4.36E-02 1.20E-01 1.85E-01 4.59E-01 5.09E-01
78 singlet -69.364264 6.86 55351 180.668 1.79E-03 8.52E-02 -4.16E-02 4.08E-02 1.03E-01
79 singlet -69.363399 6.89 55541 180.050 1.08E-01 6.52E-01 3.84E-01 2.63E-01 8.02E-01
80 singlet -69.362444 6.91 55750 179.373 5.50E-04 3.96E-02 3.69E-04 -4.09E-02 5.70E-02
81 singlet -69.362036 6.92 55840 179.085 5.50E-02 1.68E-01 3.01E-01 4.52E-01 5.69E-01
82 singlet -69.361082 6.95 56049 178.416 1.13E-01 -2.36E-01 -2.42E-01 -7.43E-01 8.17E-01
83 singlet -69.360782 6.96 56115 178.207 5.57E-02 1.63E-01 5.04E-02 5.45E-01 5.71E-01
84 singlet -69.360666 6.96 56141 178.126 2.61E-02 -3.91E-02 -8.13E-02 -3.81E-01 3.91E-01
85 singlet -69.359719 6.99 56349 177.469 5.55E-01 3.51E-01 4.72E-01 1.70 1.80
86 singlet -69.359522 6.99 56392 177.333 7.65E-02 -3.15E-01 -9.27E-02 -5.82E-01 6.68E-01
87 singlet -69.359378 7.00 56423 177.234 8.53E-02 3.40E-01 4.37E-02 6.16E-01 7.05E-01
88 singlet -69.358498 7.02 56616 176.629 8.41E-02 -7.48E-02 -2.39E-01 -6.52E-01 6.99E-01
89 singlet -69.357724 7.04 56786 176.101 1.42E-02 1.28E-01 1.30E-01 2.21E-01 2.87E-01
90 singlet -69.357231 7.05 56895 175.766 2.06E-03 8.49E-02 4.99E-02 4.74E-02 1.09E-01
91 singlet -69.356003 7.09 57164 174.937 5.84E-03 1.41E-02 -3.10E-02 -1.80E-01 1.83E-01
92 singlet -69.355750 7.09 57220 174.767 1.69E-02 -2.36E-02 2.70E-01 1.54E-01 3.12E-01
93 singlet -69.355595 7.10 57254 174.663 7.24E-03 -1.59E-02 -1.58E-01 -1.27E-01 2.04E-01
94 singlet -69.354884 7.12 57410 174.189 5.69E-03 -5.33E-02 -1.72E-01 -5.64E-03 1.80E-01
95 singlet -69.354333 7.13 57531 173.822 3.08E-02 -4.18E-01 3.39E-02 -1.28E-02 4.20E-01
96 singlet -69.354215 7.14 57556 173.745 1.83E-03 7.55E-02 7.66E-03 6.87E-02 1.02E-01
97 singlet -69.353561 7.15 57700 173.312 5.39E-03 4.62E-02 -4.72E-02 1.62E-01 1.75E-01
98 singlet -69.353408 7.16 57734 173.211 6.16E-03 4.17E-02 -1.67E-01 -7.37E-02 1.87E-01
99 singlet -69.352710 7.18 57887 172.753 5.78E-02 -5.66E-01 2.62E-02 -8.58E-02 5.73E-01
100 singlet -69.352340 7.19 57968 172.511 3.54E-02 1.72E-01 1.03E-01 4.00E-01 4.48E-01
101 singlet -69.351939 7.20 58056 172.249 3.97E-03 1.61E-02 -4.61E-02 -1.42E-01 1.50E-01
102 singlet -69.351411 7.21 58172 171.906 6.26E-03 1.13E-01 1.48E-01 2.22E-02 1.88E-01
103 singlet -69.350857 7.23 58293 171.548 1.36E-02 -5.13E-02 -4.19E-02 2.69E-01 2.77E-01
104 singlet -69.350063 7.25 58468 171.037 3.00E-02 7.27E-02 4.22E-02 4.02E-01 4.11E-01
105 singlet -69.349462 7.27 58600 170.651 1.85E-03 2.89E-03 7.97E-02 -6.34E-02 1.01E-01
106 singlet -69.349343 7.27 58626 170.575 6.19E-03 -6.43E-02 1.39E-01 1.05E-01 1.86E-01
107 singlet -69.348743 7.28 58757 170.193 1.19E-02 1.32E-01 1.99E-01 -9.77E-02 2.58E-01
108 singlet -69.347868 7.31 58949 169.639 1.50E-02 -2.21E-01 -8.61E-03 -1.86E-01 2.89E-01
109 singlet -69.347790 7.31 58967 169.589 1.60E-02 -5.63E-02 2.48E-01 1.57E-01 2.99E-01
110 singlet -69.347470 7.32 59037 169.388 7.12E-03 -6.50E-02 -5.19E-02 1.81E-01 1.99E-01
111 singlet -69.347429 7.32 59046 169.362 8.36E-03 2.14E-01 -1.59E-02 1.69E-02 2.16E-01
112 singlet -69.347010 7.33 59138 169.098 3.39E-02 3.90E-01 2.90E-02 1.88E-01 4.34E-01
113 singlet -69.346486 7.35 59253 168.770 3.15E-03 2.20E-02 -8.80E-02 -9.64E-02 1.32E-01
114 singlet -69.346230 7.35 59309 168.610 5.76E-03 1.62E-01 -2.56E-03 7.39E-02 1.78E-01
115 singlet -69.345818 7.36 59399 168.354 3.66E-03 -7.99E-02 -6.24E-02 1.00E-01 1.42E-01
116 singlet -69.345680 7.37 59430 168.268 8.87E-03 4.93E-02 9.50E-02 1.94E-01 2.21E-01
117 singlet -69.345447 7.37 59481 168.123 3.90E-03 8.83E-02 2.30E-02 -1.15E-01 1.47E-01
118 singlet -69.344797 7.39 59623 167.721 9.02E-03 -6.18E-02 2.08E-01 5.17E-02 2.23E-01
119 singlet -69.344550 7.40 59678 167.568 2.55E-02 -2.49E-01 -2.74E-01 -5.83E-02 3.75E-01
120 singlet -69.344260 7.41 59741 167.390 1.93E-03 -4.12E-02 8.87E-02 3.26E-02 1.03E-01
121 singlet -69.343953 7.42 59809 167.201 1.74E-02 -2.92E-01 2.52E-02 1.00E-01 3.10E-01
122 singlet -69.343626 7.42 59881 167.001 2.13E-02 -7.51E-02 8.05E-02 3.24E-01 3.42E-01
123 singlet -69.343232 7.43 59967 166.760 3.13E-03 2.02E-02 1.29E-01 4.40E-04 1.31E-01
124 singlet -69.342717 7.45 60080 166.447 1.51E-02 8.19E-02 -1.05E-02 2.76E-01 2.88E-01
125 singlet -69.342373 7.46 60155 166.238 8.17E-03 -8.04E-02 5.65E-02 -1.87E-01 2.11E-01
126 singlet -69.342180 7.46 60198 166.121 4.12E-03 1.22E-01 2.84E-02 8.18E-02 1.50E-01
127 singlet -69.341484 7.48 60351 165.700 1.07E-01 -1.26E-01 -7.53E-01 -6.87E-02 7.66E-01
128 singlet -69.340750 7.50 60512 165.259 1.77E-03 1.23E-02 9.69E-02 1.01E-02 9.82E-02
129 singlet -69.340409 7.51 60586 165.055 8.86E-03 2.32E-03 2.19E-01 -8.52E-03 2.19E-01
130 singlet -69.339434 7.54 60801 164.474 1.39E-02 -2.36E-01 5.76E-02 1.27E-01 2.74E-01
131 singlet -69.339210 7.54 60850 164.341 5.00E-03 -3.32E-02 -1.28E-01 9.67E-02 1.64E-01
132 singlet -69.339163 7.55 60860 164.313 2.86E-04 -3.27E-03 -3.91E-02 2.38E-03 3.93E-02
133 singlet -69.338655 7.56 60971 164.013 3.76E-03 3.28E-02 2.98E-02 1.35E-01 1.42E-01
134 singlet -69.338537 7.56 60997 163.943 3.35E-03 1.68E-02 8.69E-02 1.01E-01 1.34E-01
135 singlet -69.338270 7.57 61056 163.786 1.11E-02 -1.69E-01 1.66E-01 6.37E-02 2.45E-01
136 singlet -69.337519 7.59 61221 163.345 7.71E-03 1.41E-01 -1.37E-01 5.23E-02 2.03E-01
137 singlet -69.337426 7.59 61241 163.290 5.86E-03 1.38E-01 -1.01E-01 4.41E-02 1.77E-01
138 singlet -69.337306 7.60 61267 163.221 4.42E-03 1.94E-03 1.38E-01 -6.68E-02 1.54E-01
139 singlet -69.336879 7.61 61361 162.971 1.49E-02 2.62E-01 9.99E-02 3.76E-02 2.83E-01
140 singlet -69.336745 7.61 61391 162.893 1.34E-02 3.93E-03 2.43E-01 1.13E-01 2.68E-01
141 singlet -69.336492 7.62 61446 162.746 8.36E-04 3.07E-02 3.37E-03 -5.93E-02 6.69E-02
142 singlet -69.336260 7.62 61497 162.611 1.01E-02 4.33E-02 -1.42E-02 -2.28E-01 2.33E-01
143 singlet -69.336206 7.63 61509 162.580 1.30E-02 -4.09E-02 -2.52E-01 -6.72E-02 2.64E-01
144 singlet -69.335143 7.65 61742 161.965 9.36E-03 2.08E-01 8.09E-02 -3.80E-04 2.23E-01
145 singlet -69.334956 7.66 61783 161.858 1.15E-03 5.89E-02 2.81E-02 4.34E-02 7.84E-02
146 singlet -69.334612 7.67 61859 161.660 3.55E-03 4.67E-02 9.33E-02 -8.93E-02 1.37E-01
147 singlet -69.334291 7.68 61929 161.476 1.78E-02 -6.40E-02 6.37E-02 2.94E-01 3.08E-01
148 singlet -69.333787 7.69 62040 161.188 8.63E-03 1.55E-01 -1.46E-01 -2.91E-03 2.14E-01
149 singlet -69.333160 7.71 62177 160.832 1.56E-02 1.14E-01 -1.25E-01 2.32E-01 2.87E-01
150 singlet -69.332892 7.72 62236 160.680 6.93E-03 1.82E-01 -3.78E-02 4.28E-02 1.91E-01
151 singlet -69.332096 7.74 62411 160.230 2.73E-02 -2.39E-01 2.11E-01 2.04E-01 3.79E-01
152 singlet -69.332041 7.74 62423 160.199 2.79E-03 -1.18E-01 1.34E-02 -2.32E-02 1.21E-01
153 singlet -69.331335 7.76 62578 159.802 1.77E-02 -2.70E-01 2.40E-02 -1.40E-01 3.05E-01
154 singlet -69.331235 7.76 62600 159.746 1.80E-02 2.73E-01 6.55E-03 -1.40E-01 3.07E-01
155 singlet -69.330902 7.77 62673 159.560 9.60E-04 -2.82E-02 6.49E-02 5.34E-03 7.10E-02
156 singlet -69.330422 7.78 62778 159.292 2.33E-02 -1.62E-01 4.75E-02 3.06E-01 3.50E-01
157 singlet -69.330234 7.79 62820 159.188 1.45E-02 2.55E-01 -1.35E-02 -1.03E-01 2.75E-01
158 singlet -69.329700 7.80 62937 158.891 2.18E-02 -3.36E-01 -1.11E-02 3.34E-02 3.38E-01
159 singlet -69.329540 7.81 62972 158.802 8.92E-03 1.95E-01 8.23E-02 3.91E-02 2.16E-01
160 singlet -69.328730 7.83 63150 158.355 3.61E-02 -2.90E-01 -8.66E-02 3.10E-01 4.33E-01
161 singlet -69.328357 7.84 63232 158.150 2.93E-02 3.76E-01 1.04E-01 1.00E-02 3.91E-01
162 singlet -69.328282 7.84 63248 158.109 7.09E-03 4.96E-02 1.82E-01 3.38E-02 1.92E-01
163 singlet -69.328028 7.85 63304 157.970 3.98E-02 -4.29E-01 -7.53E-03 -1.51E-01 4.55E-01
164 singlet -69.327877 7.85 63337 157.887 3.39E-02 3.77E-01 5.45E-02 -1.74E-01 4.19E-01
165 singlet -69.327609 7.86 63396 157.741 4.65E-03 -3.40E-02 1.47E-01 -3.59E-02 1.55E-01
166 singlet -69.327493 7.86 63421 157.678 1.61E-02 1.16E-01 2.08E-01 -1.63E-01 2.89E-01
167 singlet -69.327384 7.87 63445 157.618 4.67E-03 -7.84E-03 1.46E-01 5.36E-02 1.55E-01
168 singlet -69.327156 7.87 63495 157.494 5.01E-03 3.99E-02 -9.78E-02 1.21E-01 1.61E-01
169 singlet -69.326524 7.89 63634 157.150 2.60E-03 -7.57E-02 7.94E-02 -3.77E-02 1.16E-01
170 singlet -69.326316 7.90 63679 157.038 9.47E-03 2.15E-01 -3.73E-02 -3.48E-02 2.21E-01
171 singlet -69.326089 7.90 63729 156.915 5.36E-03 -2.18E-02 9.31E-02 1.36E-01 1.66E-01
172 singlet -69.326034 7.90 63741 156.885 2.72E-03 -5.46E-02 -2.18E-02 -1.03E-01 1.18E-01
173 singlet -69.325776 7.91 63798 156.746 1.24E-02 -2.14E-01 1.21E-01 5.89E-02 2.53E-01
174 singlet -69.325484 7.92 63862 156.589 4.27E-02 4.44E-01 -9.98E-02 -1.13E-01 4.69E-01
175 singlet -69.325362 7.92 63889 156.523 2.70E-03 5.91E-02 -8.80E-02 5.16E-02 1.18E-01
176 singlet -69.325168 7.93 63931 156.419 2.70E-03 1.47E-02 -3.98E-02 1.10E-01 1.17E-01
177 singlet -69.324599 7.94 64056 156.114 1.26E-02 -1.30E-01 1.84E-01 1.16E-01 2.54E-01
178 singlet -69.324440 7.95 64091 156.029 4.57E-03 -1.51E-01 2.19E-02 -2.10E-03 1.53E-01
179 singlet -69.324362 7.95 64108 155.987 2.71E-02 3.39E-01 1.52E-01 2.98E-02 3.73E-01
180 singlet -69.324049 7.96 64177 155.821 5.93E-03 8.47E-02 4.53E-02 -1.45E-01 1.74E-01
181 singlet -69.323511 7.97 64295 155.534 1.08E-02 2.19E-01 5.22E-02 -6.67E-02 2.35E-01
182 singlet -69.323362 7.98 64328 155.455 8.48E-03 1.70E-01 -1.20E-01 3.00E-05 2.08E-01
183 singlet -69.323199 7.98 64364 155.369 1.28E-02 -9.94E-02 1.63E-01 1.69E-01 2.55E-01
184 singlet -69.322940 7.99 64420 155.232 3.14E-02 6.15E-02 -3.83E-01 -9.84E-02 4.00E-01
185 singlet -69.322581 8.00 64499 155.042 5.76E-02 -2.46E-01 4.50E-01 1.75E-01 5.42E-01
186 singlet -69.322479 8.00 64522 154.988 6.12E-02 5.13E-02 -5.45E-01 -1.10E-01 5.59E-01
187 singlet -69.322172 8.01 64589 154.827 3.15E-02 -6.41E-02 3.19E-01 2.33E-01 4.00E-01
188 singlet -69.321776 8.02 64676 154.618 2.10E-02 -2.28E-02 2.27E-01 2.34E-01 3.27E-01
189 singlet -69.321569 8.02 64721 154.510 1.50E-02 1.06E-01 2.49E-01 5.39E-02 2.76E-01
190 singlet -69.321394 8.03 64760 154.418 1.76E-03 8.97E-02 3.00E-02 -4.02E-03 9.47E-02
191 singlet -69.321249 8.03 64792 154.342 8.75E-03 -1.24E-01 -1.31E-01 -1.07E-01 2.10E-01
192 singlet -69.320760 8.05 64899 154.087 4.79E-03 -1.25E-01 7.66E-02 -5.17E-02 1.56E-01
193 singlet -69.320535 8.05 64948 153.970 1.27E-02 -8.01E-02 2.40E-01 1.98E-02 2.54E-01
194 singlet -69.319535 8.08 65168 153.452 4.69E-03 -1.29E-01 8.38E-02 6.49E-03 1.54E-01
195 singlet -69.319378 8.08 65202 153.371 6.58E-02 -4.30E-01 3.36E-01 1.84E-01 5.76E-01
196 singlet -69.319121 8.09 65259 153.238 1.06E-01 -3.72E-01 4.87E-01 4.00E-01 7.32E-01
197 singlet -69.318828 8.10 65323 153.087 5.18E-04 -3.58E-02 -8.34E-03 3.54E-02 5.10E-02
198 singlet -69.318624 8.10 65368 152.982 1.21E-02 -6.14E-02 2.34E-01 4.69E-02 2.46E-01
199 singlet -69.318285 8.11 65442 152.808 3.13E-02 1.17E-01 -3.68E-01 -8.97E-02 3.97E-01
200 singlet -69.318046 8.12 65495 152.686 1.38E-02 -6.40E-03 -2.32E-01 -1.24E-01 2.63E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.73Osc. strength : 2.31E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.1528 101a -2.2536 47.63
97a -7.1528 102a -1.9676 5.69
97a -7.1528 103a -1.6137 20.29
97a -7.1528 104a -1.5328 10.37
98a -7.1254 101a -2.2536 2.31
99a -7.0993 101a -2.2536 6.81
99a -7.0993 103a -1.6137 1.83
100a -6.9717 101a -2.2536 2.08

2 singlet∆E (eV): 3.75Osc. strength : 1.13E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.1528 101a -2.2536 4.78
97a -7.1528 103a -1.6137 1.02
98a -7.1254 101a -2.2536 45.19
98a -7.1254 102a -1.9676 10.17
98a -7.1254 103a -1.6137 3.09
98a -7.1254 104a -1.5328 26.95
99a -7.0993 101a -2.2536 3.53
99a -7.0993 102a -1.9676 1.26
99a -7.0993 104a -1.5328 2.97

3 singlet∆E (eV): 3.97Osc. strength : 1.35E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3385 102a -1.9676 1.21
97a -7.1528 101a -2.2536 2.19
99a -7.0993 101a -2.2536 1.5
100a -6.9717 101a -2.2536 89.38
100a -6.9717 103a -1.6137 1.3

4 singlet∆E (eV): 4.07Osc. strength : 1.74E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3385 102a -1.9676 3.24
97a -7.1528 101a -2.2536 3.11
98a -7.1254 101a -2.2536 8.47
99a -7.0993 101a -2.2536 74.76
99a -7.0993 102a -1.9676 2.06
99a -7.0993 103a -1.6137 2.92
100a -6.9717 101a -2.2536 1.55

5 singlet∆E (eV): 4.17Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3385 101a -2.2536 11.5
96a -7.3385 103a -1.6137 1.55
97a -7.1528 101a -2.2536 1.29
97a -7.1528 103a -1.6137 4.75
100a -6.9717 102a -1.9676 74.45
100a -6.9717 104a -1.5328 1.4

6 singlet∆E (eV): 4.22Osc. strength : 2.73E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3385 101a -2.2536 4.12
97a -7.1528 101a -2.2536 14.98
97a -7.1528 102a -1.9676 17.13
97a -7.1528 103a -1.6137 36.63
97a -7.1528 104a -1.5328 5.4
99a -7.0993 102a -1.9676 11.2
99a -7.0993 103a -1.6137 3.41
99a -7.0993 104a -1.5328 1.3
100a -6.9717 102a -1.9676 2.01
100a -6.9717 103a -1.6137 1.28

7 singlet∆E (eV): 4.24Osc. strength : 7.95E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.1528 102a -1.9676 2.93
97a -7.1528 104a -1.5328 1.7
98a -7.1254 101a -2.2536 9.96
98a -7.1254 102a -1.9676 20.61
98a -7.1254 103a -1.6137 15.91
98a -7.1254 104a -1.5328 32.51
99a -7.0993 101a -2.2536 1.04
99a -7.0993 102a -1.9676 8.16
99a -7.0993 103a -1.6137 1.98
99a -7.0993 104a -1.5328 3.37

8 singlet∆E (eV): 4.28Osc. strength : 8.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3385 101a -2.2536 17.27
97a -7.1528 101a -2.2536 1.48
97a -7.1528 102a -1.9676 4.95
97a -7.1528 103a -1.6137 3.02
98a -7.1254 101a -2.2536 1
98a -7.1254 102a -1.9676 11.83
98a -7.1254 104a -1.5328 2.06
99a -7.0993 101a -2.2536 1.64
99a -7.0993 102a -1.9676 40.04
100a -6.9717 102a -1.9676 11.83

9 singlet∆E (eV): 4.42Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.5456 101a -2.2536 4.56
96a -7.3385 101a -2.2536 56.23
97a -7.1528 102a -1.9676 1.44
98a -7.1254 102a -1.9676 2.52
99a -7.0993 102a -1.9676 24.13
100a -6.9717 102a -1.9676 6.96

10 singlet∆E (eV): 4.54Osc. strength : 5.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.5456 101a -2.2536 48.98
96a -7.3385 102a -1.9676 32.68
98a -7.1254 102a -1.9676 3.82
99a -7.0993 101a -2.2536 2.23
100a -6.9717 101a -2.2536 1.49
100a -6.9717 103a -1.6137 3.17
100a -6.9717 104a -1.5328 1.11

11 singlet∆E (eV): 4.54Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.5456 101a -2.2536 17.58
96a -7.3385 102a -1.9676 3.1
97a -7.1528 101a -2.2536 1.84
98a -7.1254 101a -2.2536 22.18
98a -7.1254 102a -1.9676 37.67
98a -7.1254 103a -1.6137 1.57
98a -7.1254 104a -1.5328 4.7
99a -7.0993 101a -2.2536 2.93
99a -7.0993 102a -1.9676 6.45

12 singlet∆E (eV): 4.54Osc. strength : 6.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.5456 101a -2.2536 26.47
96a -7.3385 101a -2.2536 1.22
96a -7.3385 102a -1.9676 38.44
97a -7.1528 102a -1.9676 3.04
98a -7.1254 101a -2.2536 7.98
98a -7.1254 102a -1.9676 11.19
98a -7.1254 104a -1.5328 1
99a -7.0993 103a -1.6137 1.74
100a -6.9717 101a -2.2536 1.6
100a -6.9717 103a -1.6137 4.05

13 singlet∆E (eV): 4.60Osc. strength : 2.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3385 102a -1.9676 3.42
97a -7.1528 101a -2.2536 20.02
97a -7.1528 102a -1.9676 62.52
97a -7.1528 103a -1.6137 5.07
97a -7.1528 104a -1.5328 1.26
99a -7.0993 101a -2.2536 1.66
99a -7.0993 102a -1.9676 2.39
100a -6.9717 103a -1.6137 1.87

14 singlet∆E (eV): 4.72Osc. strength : 1.02E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3385 102a -1.9676 8.34
97a -7.1528 103a -1.6137 2.79
99a -7.0993 103a -1.6137 2.81
100a -6.9717 103a -1.6137 81.63

15 singlet∆E (eV): 4.79Osc. strength : 1.36E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.5456 102a -1.9676 72.88
96a -7.3385 102a -1.9676 1.8
98a -7.1254 103a -1.6137 1.34
99a -7.0993 103a -1.6137 13.03
100a -6.9717 104a -1.5328 7.44

16 singlet∆E (eV): 4.83Osc. strength : 3.12E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.5456 102a -1.9676 23.33
96a -7.3385 102a -1.9676 3.47
97a -7.1528 103a -1.6137 1.72
98a -7.1254 103a -1.6137 1.73
99a -7.0993 103a -1.6137 18.31
99a -7.0993 104a -1.5328 2.95
100a -6.9717 104a -1.5328 44.04

17 singlet∆E (eV): 4.88Osc. strength : 1.46E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.5456 102a -1.9676 2.53
96a -7.3385 102a -1.9676 1.15
96a -7.3385 103a -1.6137 1.16
98a -7.1254 103a -1.6137 3.86
98a -7.1254 104a -1.5328 1.97
99a -7.0993 103a -1.6137 40.07
99a -7.0993 104a -1.5328 13.82
100a -6.9717 103a -1.6137 2.26
100a -6.9717 104a -1.5328 26.92

18 singlet∆E (eV): 5.02Osc. strength : 1.15E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3385 103a -1.6137 8.56
97a -7.1528 104a -1.5328 2.08
98a -7.1254 104a -1.5328 5.84
99a -7.0993 103a -1.6137 2.6
99a -7.0993 104a -1.5328 64.77
100a -6.9717 104a -1.5328 12.4

19 singlet∆E (eV): 5.06Osc. strength : 4.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.1528 103a -1.6137 1.45
98a -7.1254 103a -1.6137 69.96
98a -7.1254 104a -1.5328 21.55
99a -7.0993 103a -1.6137 4.29

20 singlet∆E (eV): 5.13Osc. strength : 1.05E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3385 101a -2.2536 1.17
96a -7.3385 103a -1.6137 19.43
97a -7.1528 103a -1.6137 16.8
97a -7.1528 104a -1.5328 51.74
99a -7.0993 104a -1.5328 6.31

21 singlet∆E (eV): 5.14Osc. strength : 2.35E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.5456 103a -1.6137 1.12
96a -7.3385 101a -2.2536 2.58
96a -7.3385 103a -1.6137 59.9
96a -7.3385 104a -1.5328 1.29
97a -7.1528 103a -1.6137 2.25
97a -7.1528 104a -1.5328 22.92
99a -7.0993 103a -1.6137 1.34
100a -6.9717 104a -1.5328 1.35

22 singlet∆E (eV): 5.22Osc. strength : 2.52E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.5202 101a -2.2536 3.15
96a -7.3385 104a -1.5328 88.29
99a -7.0993 103a -1.6137 1.25

23 singlet∆E (eV): 5.26Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.5456 103a -1.6137 70.66
95a -7.5456 104a -1.5328 1.11
95a -7.5456 105a -0.5744 4.52
95a -7.5456 106a -0.5032 3.27
96a -7.3385 105a -0.5744 1.84
99a -7.0993 105a -0.5744 2.64
99a -7.0993 106a -0.5032 2.4
100a -6.9717 105a -0.5744 4.77
100a -6.9717 106a -0.5032 4.18

24 singlet∆E (eV): 5.31Osc. strength : 4.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.5456 103a -1.6137 24.7
95a -7.5456 104a -1.5328 10.95
95a -7.5456 105a -0.5744 11.48
95a -7.5456 106a -0.5032 8.94
96a -7.3385 105a -0.5744 3.59
99a -7.0993 105a -0.5744 4.64
99a -7.0993 106a -0.5032 6.71
100a -6.9717 105a -0.5744 8.83
100a -6.9717 106a -0.5032 11.8

25 singlet∆E (eV): 5.41Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.5456 104a -1.5328 86.75
95a -7.5456 105a -0.5744 2.39
95a -7.5456 106a -0.5032 2.09
99a -7.0993 106a -0.5032 1.33
100a -6.9717 105a -0.5744 1.24
100a -6.9717 106a -0.5032 2.58

26 singlet∆E (eV): 5.50Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.3387 102a -1.9676 1.32
92a -9.2751 101a -2.2536 1.58
92a -9.2751 102a -1.9676 1.67
93a -8.7115 102a -1.9676 1.53
94a -8.5202 101a -2.2536 82.35
96a -7.3385 104a -1.5328 3.08

27 singlet∆E (eV): 5.57Osc. strength : 6.63E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.3387 101a -2.2536 1.47
91a -9.3387 102a -1.9676 3.66
92a -9.2751 101a -2.2536 29.11
92a -9.2751 102a -1.9676 37.34
92a -9.2751 103a -1.6137 7.39
92a -9.2751 104a -1.5328 5.92
93a -8.7115 101a -2.2536 4.99
94a -8.5202 101a -2.2536 3.07
94a -8.5202 102a -1.9676 2.26

28 singlet∆E (eV): 5.60Osc. strength : 4.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.3387 101a -2.2536 35.05
91a -9.3387 102a -1.9676 22.46
91a -9.3387 103a -1.6137 11.84
92a -9.2751 101a -2.2536 1.86
92a -9.2751 102a -1.9676 7.78
93a -8.7115 101a -2.2536 14.46

29 singlet∆E (eV): 5.62Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.3387 101a -2.2536 4.54
91a -9.3387 102a -1.9676 6.07
91a -9.3387 103a -1.6137 1.6
92a -9.2751 101a -2.2536 4.35
92a -9.2751 103a -1.6137 1.14
93a -8.7115 101a -2.2536 68.5
94a -8.5202 101a -2.2536 1.96
94a -8.5202 102a -1.9676 4.06

30 singlet∆E (eV): 5.77Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.5202 102a -1.9676 6.04
95a -7.5456 105a -0.5744 2.22
96a -7.3385 105a -0.5744 2.36
99a -7.0993 105a -0.5744 9.42
100a -6.9717 105a -0.5744 67.33
100a -6.9717 106a -0.5032 6.58

31 singlet∆E (eV): 5.80Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7115 101a -2.2536 3.11
93a -8.7115 103a -1.6137 1.54
94a -8.5202 102a -1.9676 76.98
94a -8.5202 104a -1.5328 1.34
99a -7.0993 105a -0.5744 4.59
100a -6.9717 105a -0.5744 3.71

32 singlet∆E (eV): 5.82Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3385 108a -0.0468 4.26
99a -7.0993 106a -0.5032 9.28
99a -7.0993 107a -0.3208 3.04
100a -6.9717 106a -0.5032 27.8
100a -6.9717 107a -0.3208 42.95
100a -6.9717 108a -0.0468 3.2

33 singlet∆E (eV): 5.91Osc. strength : 3.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3385 107a -0.3208 1.84
97a -7.1528 108a -0.0468 1.95
98a -7.1254 108a -0.0468 1.67
99a -7.0993 105a -0.5744 6.44
99a -7.0993 106a -0.5032 21.71
99a -7.0993 107a -0.3208 6.98
100a -6.9717 106a -0.5032 14.02
100a -6.9717 107a -0.3208 28.42
100a -6.9717 108a -0.0468 5.78

34 singlet∆E (eV): 5.92Osc. strength : 6.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7115 102a -1.9676 3.7
95a -7.5456 106a -0.5032 1.12
97a -7.1528 106a -0.5032 1.22
97a -7.1528 107a -0.3208 2.65
97a -7.1528 108a -0.0468 4.5
97a -7.1528 110a 0.1941 1.28
98a -7.1254 105a -0.5744 1.21
98a -7.1254 106a -0.5032 5.88
98a -7.1254 107a -0.3208 23.29
98a -7.1254 108a -0.0468 15.1

35 singlet∆E (eV): 5.92Osc. strength : 6.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7115 102a -1.9676 14.41
95a -7.5456 106a -0.5032 1.52
97a -7.1528 106a -0.5032 3.4
97a -7.1528 107a -0.3208 12.26
97a -7.1528 108a -0.0468 2.41
97a -7.1528 110a 0.1941 2.44
98a -7.1254 106a -0.5032 3.97
98a -7.1254 107a -0.3208 15.53
98a -7.1254 108a -0.0468 9.28
98a -7.1254 109a 0.1329 2.91

36 singlet∆E (eV): 5.93Osc. strength : 4.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7115 102a -1.9676 53.63
93a -8.7115 103a -1.6137 2.11
93a -8.7115 104a -1.5328 3.06
94a -8.5202 103a -1.6137 10.94
97a -7.1528 106a -0.5032 2.99
97a -7.1528 107a -0.3208 9.16
97a -7.1528 108a -0.0468 3.69
97a -7.1528 110a 0.1941 2.28
99a -7.0993 107a -0.3208 2.23

37 singlet∆E (eV): 5.93Osc. strength : 4.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7115 102a -1.9676 3.75
95a -7.5456 105a -0.5744 1.87
95a -7.5456 106a -0.5032 3.16
96a -7.3385 107a -0.3208 1.6
97a -7.1528 105a -0.5744 1.48
97a -7.1528 106a -0.5032 7.44
97a -7.1528 107a -0.3208 19.33
97a -7.1528 108a -0.0468 6.65
97a -7.1528 110a 0.1941 2.76
98a -7.1254 105a -0.5744 1.47

38 singlet∆E (eV): 5.98Osc. strength : 8.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.5456 105a -0.5744 2.69
96a -7.3385 105a -0.5744 2.23
96a -7.3385 106a -0.5032 3.84
96a -7.3385 107a -0.3208 2.24
96a -7.3385 108a -0.0468 1.68
97a -7.1528 107a -0.3208 1.03
98a -7.1254 107a -0.3208 3.66
99a -7.0993 105a -0.5744 8.98
99a -7.0993 106a -0.5032 10.92
99a -7.0993 107a -0.3208 34.12

39 singlet∆E (eV): 6.04Osc. strength : 3.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.1254 105a -0.5744 92
99a -7.0993 105a -0.5744 6.81

40 singlet∆E (eV): 6.06Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3385 106a -0.5032 5.56
96a -7.3385 107a -0.3208 23.41
96a -7.3385 108a -0.0468 2.08
97a -7.1528 107a -0.3208 1.44
98a -7.1254 107a -0.3208 1.75
99a -7.0993 107a -0.3208 11.09
99a -7.0993 108a -0.0468 7.14
99a -7.0993 109a 0.1329 2.03
99a -7.0993 110a 0.1941 1.11
100a -6.9717 107a -0.3208 6.06

41 singlet∆E (eV): 6.09Osc. strength : 7.95E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3385 105a -0.5744 1.18
97a -7.1528 105a -0.5744 93.23
99a -7.0993 105a -0.5744 2.61

42 singlet∆E (eV): 6.11Osc. strength : 3.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.3387 101a -2.2536 5.96
91a -9.3387 102a -1.9676 2.28
91a -9.3387 104a -1.5328 1.05
92a -9.2751 101a -2.2536 50.62
92a -9.2751 102a -1.9676 16.47
92a -9.2751 103a -1.6137 3.06
92a -9.2751 104a -1.5328 9.38
93a -8.7115 103a -1.6137 1.63
94a -8.5202 103a -1.6137 1.83
94a -8.5202 104a -1.5328 3.27

43 singlet∆E (eV): 6.14Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.3387 101a -2.2536 1.29
95a -7.5456 105a -0.5744 3.21
95a -7.5456 106a -0.5032 5.77
96a -7.3385 105a -0.5744 66.19
99a -7.0993 105a -0.5744 3.11
99a -7.0993 106a -0.5032 9.14
99a -7.0993 107a -0.3208 1.62
100a -6.9717 106a -0.5032 1.63

44 singlet∆E (eV): 6.16Osc. strength : 1.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3385 105a -0.5744 1.39
97a -7.1528 106a -0.5032 2.93
98a -7.1254 106a -0.5032 75.66
98a -7.1254 107a -0.3208 7.13
99a -7.0993 106a -0.5032 6.4

45 singlet∆E (eV): 6.17Osc. strength : 3.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.3387 101a -2.2536 22.85
91a -9.3387 102a -1.9676 13.36
91a -9.3387 103a -1.6137 6.56
91a -9.3387 104a -1.5328 1.96
92a -9.2751 101a -2.2536 2.34
92a -9.2751 102a -1.9676 1.18
92a -9.2751 103a -1.6137 1.39
93a -8.7115 103a -1.6137 3.21
94a -8.5202 103a -1.6137 6.7
94a -8.5202 104a -1.5328 4.04

46 singlet∆E (eV): 6.18Osc. strength : 2.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.3387 101a -2.2536 12.37
91a -9.3387 102a -1.9676 6
91a -9.3387 103a -1.6137 3.24
92a -9.2751 101a -2.2536 1.01
96a -7.3385 105a -0.5744 2.14
97a -7.1528 106a -0.5032 54.1
97a -7.1528 107a -0.3208 8.84
97a -7.1528 110a 0.1941 1.01
98a -7.1254 106a -0.5032 2

47 singlet∆E (eV): 6.21Osc. strength : 7.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.5456 105a -0.5744 5.36
96a -7.3385 105a -0.5744 1.65
96a -7.3385 106a -0.5032 68.31
96a -7.3385 107a -0.3208 5.1
99a -7.0993 106a -0.5032 6.05
99a -7.0993 107a -0.3208 1.44
100a -6.9717 106a -0.5032 3.03
100a -6.9717 108a -0.0468 2.38

48 singlet∆E (eV): 6.26Osc. strength : 5.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.3387 101a -2.2536 8.83
91a -9.3387 102a -1.9676 2.83
91a -9.3387 103a -1.6137 1.64
93a -8.7115 102a -1.9676 1.43
93a -8.7115 104a -1.5328 1.64
94a -8.5202 103a -1.6137 38.03
94a -8.5202 104a -1.5328 35.29

49 singlet∆E (eV): 6.29Osc. strength : 1.70E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.2751 101a -2.2536 3.48
93a -8.7115 102a -1.9676 3.77
93a -8.7115 103a -1.6137 7.17
93a -8.7115 104a -1.5328 2.96
94a -8.5202 102a -1.9676 1.11
94a -8.5202 103a -1.6137 27.82
94a -8.5202 104a -1.5328 26.87
96a -7.3385 106a -0.5032 1.82
96a -7.3385 107a -0.3208 1.22
99a -7.0993 108a -0.0468 1.11

50 singlet∆E (eV): 6.32Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7115 103a -1.6137 1.03
93a -8.7115 104a -1.5328 1.01
94a -8.5202 103a -1.6137 2.73
94a -8.5202 104a -1.5328 8.4
96a -7.3385 107a -0.3208 8.03
97a -7.1528 108a -0.0468 1.17
98a -7.1254 108a -0.0468 1.08
99a -7.0993 108a -0.0468 9.08
99a -7.0993 109a 0.1329 3.4
99a -7.0993 110a 0.1941 1.75

51 singlet∆E (eV): 6.40Osc. strength : 9.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.3387 101a -2.2536 2.63
92a -9.2751 102a -1.9676 1.98
93a -8.7115 102a -1.9676 2.03
93a -8.7115 103a -1.6137 64.91
93a -8.7115 104a -1.5328 1.86
94a -8.5202 104a -1.5328 9.21
95a -7.5456 107a -0.3208 2.59
97a -7.1528 107a -0.3208 1.4
100a -6.9717 109a 0.1329 1.17

52 singlet∆E (eV): 6.42Osc. strength : 5.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.5456 106a -0.5032 2.92
95a -7.5456 107a -0.3208 18.29
95a -7.5456 109a 0.1329 2.89
96a -7.3385 107a -0.3208 1.03
96a -7.3385 108a -0.0468 6.33
96a -7.3385 110a 0.1941 2.15
97a -7.1528 107a -0.3208 1.33
98a -7.1254 108a -0.0468 1.71
99a -7.0993 107a -0.3208 9.95
99a -7.0993 108a -0.0468 3.74

53 singlet∆E (eV): 6.43Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7115 103a -1.6137 4.49
95a -7.5456 106a -0.5032 3.2
95a -7.5456 107a -0.3208 37.14
95a -7.5456 109a 0.1329 6.57
96a -7.3385 107a -0.3208 9.23
96a -7.3385 108a -0.0468 1.18
99a -7.0993 107a -0.3208 3.72
99a -7.0993 109a 0.1329 1.33
100a -6.9717 109a 0.1329 18.84
100a -6.9717 110a 0.1941 1.78

54 singlet∆E (eV): 6.44Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7115 104a -1.5328 3.5
97a -7.1528 107a -0.3208 1.84
98a -7.1254 107a -0.3208 38.9
98a -7.1254 108a -0.0468 27.97
98a -7.1254 109a 0.1329 3.35
98a -7.1254 111a 0.4621 1.83
98a -7.1254 114a 0.6718 2.61
99a -7.0993 107a -0.3208 1.28
99a -7.0993 108a -0.0468 7.16
99a -7.0993 109a 0.1329 1.02

55 singlet∆E (eV): 6.47Osc. strength : 1.08E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.3387 103a -1.6137 3.08
92a -9.2751 101a -2.2536 1.6
92a -9.2751 102a -1.9676 12.65
92a -9.2751 103a -1.6137 4.93
92a -9.2751 104a -1.5328 16.26
93a -8.7115 102a -1.9676 1.48
93a -8.7115 104a -1.5328 28.38
95a -7.5456 107a -0.3208 1
97a -7.1528 107a -0.3208 4.4
97a -7.1528 108a -0.0468 2.38

56 singlet∆E (eV): 6.49Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.2751 102a -1.9676 1.18
92a -9.2751 104a -1.5328 1.79
93a -8.7115 103a -1.6137 1.32
93a -8.7115 104a -1.5328 1.52
96a -7.3385 107a -0.3208 4.13
96a -7.3385 108a -0.0468 4.04
97a -7.1528 107a -0.3208 1.23
98a -7.1254 108a -0.0468 4.4
99a -7.0993 107a -0.3208 1.29
99a -7.0993 108a -0.0468 39.76

57 singlet∆E (eV): 6.49Osc. strength : 7.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.3387 103a -1.6137 4.63
92a -9.2751 102a -1.9676 9.51
92a -9.2751 103a -1.6137 4.08
92a -9.2751 104a -1.5328 17.47
93a -8.7115 104a -1.5328 7.18
95a -7.5456 105a -0.5744 1.49
95a -7.5456 107a -0.3208 5.2
96a -7.3385 106a -0.5032 1.27
96a -7.3385 107a -0.3208 10.37
97a -7.1528 107a -0.3208 7.37

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.4336 101a -2.2536 1.07
91a -9.3387 103a -1.6137 3.55
92a -9.2751 102a -1.9676 3.45
92a -9.2751 103a -1.6137 1.12
92a -9.2751 104a -1.5328 7.62
93a -8.7115 102a -1.9676 2.13
93a -8.7115 104a -1.5328 37.17
95a -7.5456 107a -0.3208 3.51
96a -7.3385 107a -0.3208 8.44
97a -7.1528 107a -0.3208 3.9

59 singlet∆E (eV): 6.52Osc. strength : 4.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.3387 102a -1.9676 1.69
91a -9.3387 103a -1.6137 2.66
93a -8.7115 103a -1.6137 1.55
95a -7.5456 107a -0.3208 2.11
96a -7.3385 107a -0.3208 12.07
96a -7.3385 110a 0.1941 1.27
97a -7.1528 107a -0.3208 15.62
97a -7.1528 108a -0.0468 18.03
97a -7.1528 110a 0.1941 5.97
97a -7.1528 111a 0.4621 1.19

60 singlet∆E (eV): 6.52Osc. strength : 1.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.3387 102a -1.9676 33.9
91a -9.3387 103a -1.6137 34.79
91a -9.3387 104a -1.5328 7.77
92a -9.2751 103a -1.6137 12.25
96a -7.3385 107a -0.3208 1.46

61 singlet∆E (eV): 6.53Osc. strength : 5.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3385 108a -0.0468 7.57
96a -7.3385 109a 0.1329 5.33
98a -7.1254 109a 0.1329 1.31
99a -7.0993 109a 0.1329 20.76
99a -7.0993 110a 0.1941 2.47
100a -6.9717 107a -0.3208 2.94
100a -6.9717 110a 0.1941 33.14
100a -6.9717 111a 0.4621 14.32

62 singlet∆E (eV): 6.57Osc. strength : 1.61E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5901 101a -2.2536 49.32
95a -7.5456 105a -0.5744 14.05
95a -7.5456 106a -0.5032 5.61
95a -7.5456 108a -0.0468 2.9
95a -7.5456 110a 0.1941 1.62
96a -7.3385 106a -0.5032 3.35
96a -7.3385 107a -0.3208 1.51
96a -7.3385 108a -0.0468 1.13
99a -7.0993 106a -0.5032 2.19
99a -7.0993 108a -0.0468 1.02

63 singlet∆E (eV): 6.59Osc. strength : 7.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5901 101a -2.2536 7.08
96a -7.3385 108a -0.0468 2.45
96a -7.3385 109a 0.1329 1.11
96a -7.3385 110a 0.1941 1.89
97a -7.1528 110a 0.1941 2.81
98a -7.1254 109a 0.1329 1.01
98a -7.1254 110a 0.1941 4.55
99a -7.0993 109a 0.1329 9.49
99a -7.0993 110a 0.1941 36.07
99a -7.0993 112a 0.5301 1.1

64 singlet∆E (eV): 6.61Osc. strength : 2.00E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5901 101a -2.2536 38.14
95a -7.5456 105a -0.5744 14.96
95a -7.5456 106a -0.5032 5.82
95a -7.5456 108a -0.0468 5.58
95a -7.5456 110a 0.1941 2.52
95a -7.5456 117a 0.8633 1.09
96a -7.3385 106a -0.5032 3.34
96a -7.3385 107a -0.3208 1.89
96a -7.3385 108a -0.0468 1.9
97a -7.1528 108a -0.0468 1.06

65 singlet∆E (eV): 6.63Osc. strength : 5.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7115 104a -1.5328 1.3
98a -7.1254 108a -0.0468 5.74
98a -7.1254 109a 0.1329 15.97
98a -7.1254 110a 0.1941 9.35
98a -7.1254 111a 0.4621 17.81
98a -7.1254 112a 0.5301 2.37
98a -7.1254 116a 0.8129 26.58
98a -7.1254 117a 0.8633 1.43
99a -7.0993 110a 0.1941 2.52
99a -7.0993 111a 0.4621 1.81

66 singlet∆E (eV): 6.64Osc. strength : 2.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.1528 108a -0.0468 22.04
97a -7.1528 109a 0.1329 1.29
97a -7.1528 110a 0.1941 37.04
97a -7.1528 112a 0.5301 4.98
97a -7.1528 113a 0.5953 3.88
97a -7.1528 114a 0.6718 1.11
97a -7.1528 115a 0.7923 10.57
98a -7.1254 116a 0.8129 1.27
99a -7.0993 110a 0.1941 1.18
100a -6.9717 111a 0.4621 2.43

67 singlet∆E (eV): 6.66Osc. strength : 7.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.5456 106a -0.5032 1.26
96a -7.3385 108a -0.0468 32.57
96a -7.3385 109a 0.1329 1.31
96a -7.3385 110a 0.1941 5.61
96a -7.3385 116a 0.8129 1.51
99a -7.0993 109a 0.1329 4.76
99a -7.0993 112a 0.5301 4.45
99a -7.0993 114a 0.6718 1.35
99a -7.0993 115a 0.7923 1.12
100a -6.9717 109a 0.1329 6.05

68 singlet∆E (eV): 6.70Osc. strength : 3.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3385 108a -0.0468 2.47
97a -7.1528 108a -0.0468 3.59
97a -7.1528 110a 0.1941 6.82
97a -7.1528 112a 0.5301 1.06
97a -7.1528 113a 0.5953 2.99
97a -7.1528 115a 0.7923 54.99
97a -7.1528 116a 0.8129 1.09
97a -7.1528 117a 0.8633 1.87
99a -7.0993 109a 0.1329 1.96
99a -7.0993 110a 0.1941 1.47

69 singlet∆E (eV): 6.71Osc. strength : 2.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3385 108a -0.0468 7.66
96a -7.3385 109a 0.1329 2.24
96a -7.3385 110a 0.1941 2.97
96a -7.3385 115a 0.7923 1.33
96a -7.3385 116a 0.8129 2.74
97a -7.1528 108a -0.0468 5.15
97a -7.1528 109a 0.1329 1.79
97a -7.1528 110a 0.1941 7.85
97a -7.1528 115a 0.7923 4.03
98a -7.1254 109a 0.1329 2.61

70 singlet∆E (eV): 6.72Osc. strength : 7.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.1254 108a -0.0468 7.49
98a -7.1254 109a 0.1329 23.96
98a -7.1254 111a 0.4621 2.34
98a -7.1254 114a 0.6718 4.62
98a -7.1254 116a 0.8129 36.52
98a -7.1254 119a 1.0746 1.4
98a -7.1254 123a 1.4489 1.36
99a -7.0993 109a 0.1329 4.82
99a -7.0993 116a 0.8129 3.72

71 singlet∆E (eV): 6.75Osc. strength : 3.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3385 109a 0.1329 4.24
96a -7.3385 110a 0.1941 2.45
96a -7.3385 112a 0.5301 3.56
96a -7.3385 113a 0.5953 1.34
96a -7.3385 115a 0.7923 6.8
96a -7.3385 116a 0.8129 6.11
98a -7.1254 112a 0.5301 1.06
99a -7.0993 108a -0.0468 1.88
99a -7.0993 110a 0.1941 2.86
99a -7.0993 112a 0.5301 6.6

72 singlet∆E (eV): 6.78Osc. strength : 3.80E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.1528 108a -0.0468 1.3
97a -7.1528 109a 0.1329 9.86
97a -7.1528 110a 0.1941 1.56
97a -7.1528 112a 0.5301 2.37
98a -7.1254 108a -0.0468 3.92
98a -7.1254 109a 0.1329 7.88
98a -7.1254 110a 0.1941 35.23
98a -7.1254 111a 0.4621 1.44
98a -7.1254 113a 0.5953 4.19
98a -7.1254 114a 0.6718 1.02

73 singlet∆E (eV): 6.78Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3385 108a -0.0468 3.7
96a -7.3385 115a 0.7923 1.72
96a -7.3385 116a 0.8129 2.34
97a -7.1528 108a -0.0468 1.58
97a -7.1528 109a 0.1329 39.23
97a -7.1528 112a 0.5301 8.94
97a -7.1528 115a 0.7923 2.09
98a -7.1254 110a 0.1941 3.22
98a -7.1254 113a 0.5953 1.06
99a -7.0993 115a 0.7923 4.45

74 singlet∆E (eV): 6.79Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3385 109a 0.1329 1.94
96a -7.3385 115a 0.7923 1.98
96a -7.3385 116a 0.8129 2
97a -7.1528 109a 0.1329 12.47
97a -7.1528 112a 0.5301 3.04
98a -7.1254 109a 0.1329 2.92
98a -7.1254 110a 0.1941 11.04
98a -7.1254 115a 0.7923 1.08
99a -7.0993 109a 0.1329 11.64
99a -7.0993 111a 0.4621 3.26

75 singlet∆E (eV): 6.81Osc. strength : 5.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.8648 101a -2.2536 70.5
90a -9.5901 102a -1.9676 18.51
95a -7.5456 106a -0.5032 2.46
95a -7.5456 108a -0.0468 2.43

76 singlet∆E (eV): 6.84Osc. strength : 4.94E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3385 108a -0.0468 1.13
96a -7.3385 109a 0.1329 15.28
96a -7.3385 110a 0.1941 19.86
96a -7.3385 115a 0.7923 1.5
96a -7.3385 116a 0.8129 1.77
98a -7.1254 110a 0.1941 5.12
98a -7.1254 113a 0.5953 1.1
99a -7.0993 109a 0.1329 1.7
99a -7.0993 110a 0.1941 2.33
99a -7.0993 111a 0.4621 1.76

77 singlet∆E (eV): 6.85Osc. strength : 4.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.8648 101a -2.2536 1.46
95a -7.5456 105a -0.5744 1.49
95a -7.5456 106a -0.5032 2.16
96a -7.3385 109a 0.1329 7.03
96a -7.3385 110a 0.1941 6.85
96a -7.3385 111a 0.4621 3.71
96a -7.3385 115a 0.7923 1.1
96a -7.3385 116a 0.8129 1.56
97a -7.1528 109a 0.1329 1.01
98a -7.1254 111a 0.4621 1.12

78 singlet∆E (eV): 6.86Osc. strength : 1.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.8648 101a -2.2536 20.92
90a -9.5901 102a -1.9676 72.58
95a -7.5456 108a -0.0468 1.01

79 singlet∆E (eV): 6.89Osc. strength : 1.08E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5901 102a -1.9676 4.45
95a -7.5456 105a -0.5744 4.67
95a -7.5456 106a -0.5032 1.03
95a -7.5456 107a -0.3208 3.95
95a -7.5456 108a -0.0468 49.34
95a -7.5456 109a 0.1329 8.23
95a -7.5456 110a 0.1941 5.27
95a -7.5456 112a 0.5301 1.25
95a -7.5456 113a 0.5953 2.55
96a -7.3385 106a -0.5032 1.09

80 singlet∆E (eV): 6.91Osc. strength : 5.50E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.5456 108a -0.0468 1.39
96a -7.3385 110a 0.1941 6.24
96a -7.3385 112a 0.5301 2.01
97a -7.1528 109a 0.1329 1.41
99a -7.0993 111a 0.4621 2.63
99a -7.0993 112a 0.5301 3.36
99a -7.0993 113a 0.5953 3.21
99a -7.0993 114a 0.6718 2.73
100a -6.9717 110a 0.1941 1.59
100a -6.9717 112a 0.5301 48.38

81 singlet∆E (eV): 6.92Osc. strength : 5.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.5456 105a -0.5744 1.71
95a -7.5456 106a -0.5032 1.27
95a -7.5456 107a -0.3208 7.11
95a -7.5456 108a -0.0468 3.28
95a -7.5456 109a 0.1329 25.61
95a -7.5456 113a 0.5953 1.29
96a -7.3385 108a -0.0468 2.14
96a -7.3385 109a 0.1329 5.25
99a -7.0993 112a 0.5301 3.25
99a -7.0993 113a 0.5953 4.69

82 singlet∆E (eV): 6.95Osc. strength : 1.13E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.2751 103a -1.6137 3.16
92a -9.2751 104a -1.5328 1.98
95a -7.5456 105a -0.5744 1.12
95a -7.5456 106a -0.5032 3.07
96a -7.3385 108a -0.0468 7.76
96a -7.3385 118a 0.9589 1.06
98a -7.1254 112a 0.5301 2.11
99a -7.0993 109a 0.1329 1.82
99a -7.0993 111a 0.4621 5.63
99a -7.0993 112a 0.5301 22.48

83 singlet∆E (eV): 6.96Osc. strength : 5.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.3387 103a -1.6137 4
92a -9.2751 103a -1.6137 22.7
92a -9.2751 104a -1.5328 12.17
95a -7.5456 106a -0.5032 3.54
95a -7.5456 108a -0.0468 8.28
95a -7.5456 109a 0.1329 21.55
97a -7.1528 112a 0.5301 1.13
99a -7.0993 112a 0.5301 5.31
99a -7.0993 113a 0.5953 1.44
100a -6.9717 112a 0.5301 1.11

84 singlet∆E (eV): 6.96Osc. strength : 2.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.3387 103a -1.6137 5.23
92a -9.2751 103a -1.6137 29.19
92a -9.2751 104a -1.5328 15.64
95a -7.5456 106a -0.5032 2.22
95a -7.5456 108a -0.0468 2.72
95a -7.5456 109a 0.1329 15.16
96a -7.3385 111a 0.4621 1.09
99a -7.0993 111a 0.4621 4.44
99a -7.0993 113a 0.5953 2.1
100a -6.9717 113a 0.5953 7.51

85 singlet∆E (eV): 6.99Osc. strength : 5.55E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.5456 105a -0.5744 3.72
95a -7.5456 106a -0.5032 15.25
95a -7.5456 107a -0.3208 4.56
95a -7.5456 108a -0.0468 3.36
96a -7.3385 105a -0.5744 3.35
96a -7.3385 109a 0.1329 1.08
96a -7.3385 110a 0.1941 5.88
96a -7.3385 111a 0.4621 5.26
97a -7.1528 109a 0.1329 1.5
97a -7.1528 112a 0.5301 3.86

86 singlet∆E (eV): 6.99Osc. strength : 7.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.5456 106a -0.5032 1.68
96a -7.3385 108a -0.0468 1.2
96a -7.3385 110a 0.1941 11.87
96a -7.3385 112a 0.5301 3.2
96a -7.3385 114a 0.6718 2.16
98a -7.1254 109a 0.1329 2.06
98a -7.1254 110a 0.1941 3.72
98a -7.1254 111a 0.4621 3.25
99a -7.0993 109a 0.1329 1.33
99a -7.0993 112a 0.5301 5.65

87 singlet∆E (eV): 7.00Osc. strength : 8.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.5456 106a -0.5032 3.54
97a -7.1528 108a -0.0468 3.35
97a -7.1528 109a 0.1329 14.55
97a -7.1528 112a 0.5301 42.12
97a -7.1528 114a 0.6718 5.95
97a -7.1528 117a 0.8633 3.69
97a -7.1528 120a 1.1177 3.46
98a -7.1254 109a 0.1329 1.26
99a -7.0993 114a 0.6718 2.99

88 singlet∆E (eV): 7.02Osc. strength : 8.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.5456 105a -0.5744 1.06
95a -7.5456 106a -0.5032 2.77
95a -7.5456 107a -0.3208 1.1
96a -7.3385 109a 0.1329 2
96a -7.3385 110a 0.1941 2.96
98a -7.1254 109a 0.1329 8.2
98a -7.1254 110a 0.1941 11.78
98a -7.1254 111a 0.4621 34.04
98a -7.1254 112a 0.5301 3.22
98a -7.1254 114a 0.6718 4.35

89 singlet∆E (eV): 7.04Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.5456 109a 0.1329 6.23
96a -7.3385 109a 0.1329 28.92
96a -7.3385 110a 0.1941 4.63
96a -7.3385 112a 0.5301 1.08
98a -7.1254 111a 0.4621 6.84
98a -7.1254 112a 0.5301 1.9
99a -7.0993 109a 0.1329 1.17
99a -7.0993 111a 0.4621 11.05
99a -7.0993 112a 0.5301 7.76
99a -7.0993 115a 0.7923 1.56

90 singlet∆E (eV): 7.05Osc. strength : 2.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.3387 103a -1.6137 9.38
91a -9.3387 104a -1.5328 80.95
92a -9.2751 103a -1.6137 2.1
92a -9.2751 104a -1.5328 4.37

91 singlet∆E (eV): 7.09Osc. strength : 5.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.5198 102a -1.9676 1.24
89a -9.8648 102a -1.9676 85.1
95a -7.5456 110a 0.1941 3.73
99a -7.0993 113a 0.5953 1.94

92 singlet∆E (eV): 7.09Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.8648 102a -1.9676 1.92
98a -7.1254 108a -0.0468 4.04
98a -7.1254 109a 0.1329 2.17
98a -7.1254 111a 0.4621 8.94
98a -7.1254 112a 0.5301 11.07
98a -7.1254 114a 0.6718 40.01
98a -7.1254 116a 0.8129 2.62
98a -7.1254 118a 0.9589 7.05
98a -7.1254 128a 1.8238 1.3
99a -7.0993 111a 0.4621 2.4

93 singlet∆E (eV): 7.10Osc. strength : 7.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.8648 102a -1.9676 2.71
95a -7.5456 110a 0.1941 1.07
96a -7.3385 109a 0.1329 2.15
96a -7.3385 110a 0.1941 2.93
96a -7.3385 111a 0.4621 2.07
96a -7.3385 113a 0.5953 6.74
96a -7.3385 119a 1.0746 1.29
98a -7.1254 111a 0.4621 1.2
99a -7.0993 111a 0.4621 1.65
99a -7.0993 113a 0.5953 30.92

94 singlet∆E (eV): 7.12Osc. strength : 5.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3385 113a 0.5953 1.02
98a -7.1254 109a 0.1329 6.78
98a -7.1254 110a 0.1941 2.71
98a -7.1254 112a 0.5301 1.23
98a -7.1254 113a 0.5953 60.75
98a -7.1254 115a 0.7923 1.97
98a -7.1254 117a 0.8633 1.62
98a -7.1254 118a 0.9589 2.99
98a -7.1254 119a 1.0746 6.71
98a -7.1254 121a 1.2149 1.67

95 singlet∆E (eV): 7.13Osc. strength : 3.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.1870 101a -2.2536 2.54
89a -9.8648 102a -1.9676 4.12
95a -7.5456 105a -0.5744 1.49
95a -7.5456 108a -0.0468 3
95a -7.5456 110a 0.1941 40.49
95a -7.5456 111a 0.4621 1.84
95a -7.5456 113a 0.5953 1.91
96a -7.3385 110a 0.1941 3.32
96a -7.3385 111a 0.4621 1.51
98a -7.1254 114a 0.6718 2.59

96 singlet∆E (eV): 7.14Osc. strength : 1.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.5456 110a 0.1941 3.6
97a -7.1528 108a -0.0468 1.2
97a -7.1528 109a 0.1329 1.62
97a -7.1528 111a 0.4621 38.37
97a -7.1528 112a 0.5301 5.61
97a -7.1528 114a 0.6718 18.69
97a -7.1528 116a 0.8129 2.49
97a -7.1528 118a 0.9589 1.72
97a -7.1528 119a 1.0746 2.54
99a -7.0993 114a 0.6718 8.07

97 singlet∆E (eV): 7.15Osc. strength : 5.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.1870 101a -2.2536 65.19
95a -7.5456 110a 0.1941 2.73
97a -7.1528 111a 0.4621 4.24
97a -7.1528 114a 0.6718 1.72
98a -7.1254 114a 0.6718 1.21
99a -7.0993 111a 0.4621 1.46
99a -7.0993 114a 0.6718 8.73
100a -6.9717 117a 0.8633 2.15

98 singlet∆E (eV): 7.16Osc. strength : 6.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.1870 101a -2.2536 21.41
94a -8.5202 105a -0.5744 1.12
95a -7.5456 110a 0.1941 4.95
96a -7.3385 110a 0.1941 1.55
96a -7.3385 111a 0.4621 4.4
96a -7.3385 113a 0.5953 1.28
97a -7.1528 110a 0.1941 1.44
97a -7.1528 111a 0.4621 8.18
97a -7.1528 114a 0.6718 1.96
98a -7.1254 114a 0.6718 3.32

99 singlet∆E (eV): 7.18Osc. strength : 5.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.1870 101a -2.2536 2.74
94a -8.5202 106a -0.5032 1.16
95a -7.5456 110a 0.1941 10.2
96a -7.3385 109a 0.1329 1.22
96a -7.3385 110a 0.1941 1.43
96a -7.3385 111a 0.4621 8.08
96a -7.3385 113a 0.5953 2.95
99a -7.0993 110a 0.1941 1.88
99a -7.0993 111a 0.4621 10.08
99a -7.0993 113a 0.5953 6.1

100 singlet∆E (eV): 7.19Osc. strength : 3.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5901 105a -0.5744 3.97
94a -8.5202 105a -0.5744 83.57
94a -8.5202 106a -0.5032 2.6
100a -6.9717 105a -0.5744 1.02

101 singlet∆E (eV): 7.20Osc. strength : 3.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.5456 110a 0.1941 1.69
96a -7.3385 112a 0.5301 1.52
96a -7.3385 113a 0.5953 1.94
96a -7.3385 114a 0.6718 3.3
96a -7.3385 118a 0.9589 1.26
97a -7.1528 109a 0.1329 1.96
97a -7.1528 110a 0.1941 2.9
97a -7.1528 111a 0.4621 14.1
97a -7.1528 113a 0.5953 2.4
97a -7.1528 114a 0.6718 11.53

102 singlet∆E (eV): 7.21Osc. strength : 6.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3385 111a 0.4621 1.76
96a -7.3385 114a 0.6718 2.84
97a -7.1528 109a 0.1329 2.69
97a -7.1528 110a 0.1941 1.5
97a -7.1528 111a 0.4621 11.9
97a -7.1528 113a 0.5953 1.52
97a -7.1528 114a 0.6718 23.59
97a -7.1528 117a 0.8633 1.61
97a -7.1528 122a 1.4052 1.12
98a -7.1254 114a 0.6718 1.11

103 singlet∆E (eV): 7.23Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.5456 110a 0.1941 2.23
95a -7.5456 111a 0.4621 1.68
96a -7.3385 109a 0.1329 1.7
96a -7.3385 110a 0.1941 3.77
96a -7.3385 111a 0.4621 37.42
96a -7.3385 113a 0.5953 3.95
96a -7.3385 114a 0.6718 2.17
96a -7.3385 115a 0.7923 1.03
97a -7.1528 111a 0.4621 2.27
97a -7.1528 114a 0.6718 3.27

104 singlet∆E (eV): 7.25Osc. strength : 3.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3385 112a 0.5301 18.48
96a -7.3385 114a 0.6718 16.78
97a -7.1528 113a 0.5953 2.24
97a -7.1528 118a 0.9589 2.74
98a -7.1254 114a 0.6718 1.51
98a -7.1254 117a 0.8633 2.95
99a -7.0993 112a 0.5301 6.6
99a -7.0993 114a 0.6718 3.71
99a -7.0993 117a 0.8633 10.68
99a -7.0993 118a 0.9589 1.56

105 singlet∆E (eV): 7.27Osc. strength : 1.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5901 103a -1.6137 12.35
90a -9.5901 106a -0.5032 6.91
93a -8.7115 106a -0.5032 1.34
94a -8.5202 105a -0.5744 1.23
94a -8.5202 106a -0.5032 61.57
94a -8.5202 107a -0.3208 1.48
95a -7.5456 110a 0.1941 1.4
95a -7.5456 111a 0.4621 1.43

106 singlet∆E (eV): 7.27Osc. strength : 6.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.5202 106a -0.5032 1.45
97a -7.1528 112a 0.5301 1.85
98a -7.1254 109a 0.1329 1.12
98a -7.1254 112a 0.5301 54.71
98a -7.1254 113a 0.5953 2.18
98a -7.1254 114a 0.6718 9.12
98a -7.1254 116a 0.8129 2.2
98a -7.1254 117a 0.8633 7.76
99a -7.0993 112a 0.5301 3.88
99a -7.0993 114a 0.6718 1.7

107 singlet∆E (eV): 7.28Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3385 112a 0.5301 5.97
97a -7.1528 110a 0.1941 2.43
97a -7.1528 111a 0.4621 1.62
97a -7.1528 113a 0.5953 20.4
97a -7.1528 114a 0.6718 2.76
97a -7.1528 117a 0.8633 4.21
97a -7.1528 118a 0.9589 31.59
97a -7.1528 126a 1.6588 1.54
99a -7.0993 112a 0.5301 1.05
99a -7.0993 113a 0.5953 1.13

108 singlet∆E (eV): 7.31Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5901 103a -1.6137 8.85
93a -8.7115 105a -0.5744 24.1
94a -8.5202 106a -0.5032 1.04
95a -7.5456 111a 0.4621 12.58
95a -7.5456 113a 0.5953 1.29
96a -7.3385 112a 0.5301 15.3
96a -7.3385 114a 0.6718 2.33
96a -7.3385 117a 0.8633 1.14
97a -7.1528 113a 0.5953 1.64
97a -7.1528 118a 0.9589 1.13

109 singlet∆E (eV): 7.31Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5901 103a -1.6137 48.47
90a -9.5901 106a -0.5032 2.25
93a -8.7115 105a -0.5744 2.52
93a -8.7115 106a -0.5032 1.85
94a -8.5202 106a -0.5032 10.9
94a -8.5202 107a -0.3208 2.18
95a -7.5456 112a 0.5301 1.45
96a -7.3385 112a 0.5301 7.07
96a -7.3385 114a 0.6718 2.42
96a -7.3385 117a 0.8633 1.2

110 singlet∆E (eV): 7.32Osc. strength : 7.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.8648 105a -0.5744 1.09
90a -9.5901 103a -1.6137 12.59
90a -9.5901 105a -0.5744 1.62
93a -8.7115 105a -0.5744 43.31
94a -8.5202 106a -0.5032 2.09
94a -8.5202 107a -0.3208 1.82
95a -7.5456 111a 0.4621 1.88
96a -7.3385 112a 0.5301 7.53
96a -7.3385 117a 0.8633 3.02
98a -7.1254 118a 0.9589 1.1

111 singlet∆E (eV): 7.32Osc. strength : 8.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7115 105a -0.5744 1.08
95a -7.5456 111a 0.4621 1.31
96a -7.3385 113a 0.5953 3.64
97a -7.1528 117a 0.8633 1.81
97a -7.1528 118a 0.9589 1.24
98a -7.1254 109a 0.1329 1.1
98a -7.1254 110a 0.1941 1.22
98a -7.1254 111a 0.4621 6.74
98a -7.1254 112a 0.5301 8.3
98a -7.1254 113a 0.5953 1.16

112 singlet∆E (eV): 7.33Osc. strength : 3.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5901 103a -1.6137 1.5
93a -8.7115 105a -0.5744 12.38
93a -8.7115 106a -0.5032 2.94
95a -7.5456 111a 0.4621 15.52
95a -7.5456 112a 0.5301 2.09
95a -7.5456 113a 0.5953 6.39
96a -7.3385 113a 0.5953 4.16
96a -7.3385 117a 0.8633 1.94
96a -7.3385 118a 0.9589 2.7
97a -7.1528 113a 0.5953 1.73

113 singlet∆E (eV): 7.35Osc. strength : 3.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7115 105a -0.5744 1.05
96a -7.3385 111a 0.4621 2.68
96a -7.3385 113a 0.5953 7.61
96a -7.3385 114a 0.6718 1.04
97a -7.1528 111a 0.4621 2.19
97a -7.1528 113a 0.5953 23.56
97a -7.1528 117a 0.8633 1.69
97a -7.1528 118a 0.9589 2.72
97a -7.1528 119a 1.0746 1.25
97a -7.1528 121a 1.2149 1.05

114 singlet∆E (eV): 7.35Osc. strength : 5.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7115 106a -0.5032 2.02
95a -7.5456 111a 0.4621 6.88
95a -7.5456 112a 0.5301 2.01
95a -7.5456 113a 0.5953 1.91
96a -7.3385 111a 0.4621 1.6
97a -7.1528 111a 0.4621 2.09
97a -7.1528 113a 0.5953 13.88
97a -7.1528 115a 0.7923 3.17
97a -7.1528 117a 0.8633 5.39
97a -7.1528 118a 0.9589 6.67

115 singlet∆E (eV): 7.36Osc. strength : 3.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7115 105a -0.5744 1.75
95a -7.5456 110a 0.1941 1.02
95a -7.5456 111a 0.4621 21.41
95a -7.5456 113a 0.5953 2.44
96a -7.3385 111a 0.4621 1.08
96a -7.3385 112a 0.5301 6.15
96a -7.3385 113a 0.5953 7.32
96a -7.3385 114a 0.6718 1.72
96a -7.3385 118a 0.9589 1.67
98a -7.1254 117a 0.8633 2.63

116 singlet∆E (eV): 7.37Osc. strength : 8.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5901 103a -1.6137 1.65
94a -8.5202 107a -0.3208 7.05
95a -7.5456 112a 0.5301 5.62
96a -7.3385 111a 0.4621 2.01
96a -7.3385 113a 0.5953 10.64
96a -7.3385 114a 0.6718 3.36
97a -7.1528 113a 0.5953 5.54
97a -7.1528 117a 0.8633 1.93
97a -7.1528 118a 0.9589 7.88
98a -7.1254 117a 0.8633 4.38

117 singlet∆E (eV): 7.37Osc. strength : 3.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5901 103a -1.6137 2.39
90a -9.5901 104a -1.5328 1.78
90a -9.5901 106a -0.5032 1.38
93a -8.7115 106a -0.5032 8.2
93a -8.7115 108a -0.0468 1.83
94a -8.5202 107a -0.3208 53.58
94a -8.5202 109a 0.1329 1.03
95a -7.5456 112a 0.5301 1.25
95a -7.5456 113a 0.5953 2.29
96a -7.3385 111a 0.4621 1.77

118 singlet∆E (eV): 7.39Osc. strength : 9.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.4336 101a -2.2536 11.94
88a -10.1870 102a -1.9676 69.07
90a -9.5901 106a -0.5032 1.06
93a -8.7115 106a -0.5032 1.96
95a -7.5456 112a 0.5301 1.89
99a -7.0993 116a 0.8129 1.08

119 singlet∆E (eV): 7.40Osc. strength : 2.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.4336 101a -2.2536 1.02
88a -10.1870 102a -1.9676 3.46
90a -9.5901 104a -1.5328 2.41
90a -9.5901 106a -0.5032 1.6
93a -8.7115 105a -0.5744 3.17
93a -8.7115 106a -0.5032 14.46
94a -8.5202 107a -0.3208 2.81
95a -7.5456 108a -0.0468 1.33
95a -7.5456 110a 0.1941 1.8
95a -7.5456 111a 0.4621 4.29

120 singlet∆E (eV): 7.41Osc. strength : 1.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.4336 101a -2.2536 1.91
88a -10.1870 102a -1.9676 2.64
90a -9.5901 103a -1.6137 2.13
90a -9.5901 104a -1.5328 25.84
90a -9.5901 105a -0.5744 2.23
90a -9.5901 106a -0.5032 5.38
93a -8.7115 106a -0.5032 17.09
95a -7.5456 112a 0.5301 7.37
96a -7.3385 114a 0.6718 1.53
96a -7.3385 116a 0.8129 1.39

121 singlet∆E (eV): 7.42Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.1870 102a -1.9676 2.28
90a -9.5901 104a -1.5328 23.25
90a -9.5901 105a -0.5744 15.45
90a -9.5901 106a -0.5032 1
94a -8.5202 106a -0.5032 2.34
94a -8.5202 107a -0.3208 1.95
95a -7.5456 110a 0.1941 2.41
95a -7.5456 111a 0.4621 3.42
95a -7.5456 113a 0.5953 7.97
96a -7.3385 111a 0.4621 1.05

122 singlet∆E (eV): 7.42Osc. strength : 2.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5901 104a -1.5328 2.46
90a -9.5901 105a -0.5744 11.62
91a -9.3387 105a -0.5744 1.05
93a -8.7115 106a -0.5032 24.46
94a -8.5202 106a -0.5032 1.93
94a -8.5202 107a -0.3208 6.39
95a -7.5456 110a 0.1941 1.19
95a -7.5456 112a 0.5301 17.38
95a -7.5456 113a 0.5953 2.05
96a -7.3385 111a 0.4621 1.1

123 singlet∆E (eV): 7.43Osc. strength : 3.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5901 104a -1.5328 3.98
93a -8.7115 106a -0.5032 1.47
94a -8.5202 107a -0.3208 3.02
95a -7.5456 110a 0.1941 2.55
95a -7.5456 111a 0.4621 4.77
95a -7.5456 112a 0.5301 10.67
95a -7.5456 113a 0.5953 38.37
95a -7.5456 114a 0.6718 1.35
95a -7.5456 115a 0.7923 2.48
96a -7.3385 114a 0.6718 2.31

124 singlet∆E (eV): 7.45Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5901 105a -0.5744 4.47
93a -8.7115 107a -0.3208 2.23
95a -7.5456 113a 0.5953 4.35
96a -7.3385 113a 0.5953 4.2
96a -7.3385 114a 0.6718 20.88
96a -7.3385 117a 0.8633 1.43
96a -7.3385 118a 0.9589 3.72
97a -7.1528 117a 0.8633 2.15
98a -7.1254 117a 0.8633 3.21
99a -7.0993 115a 0.7923 1.21

125 singlet∆E (eV): 7.46Osc. strength : 8.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.4336 101a -2.2536 1.14
88a -10.1870 102a -1.9676 1.06
90a -9.5901 104a -1.5328 3
90a -9.5901 105a -0.5744 12
91a -9.3387 105a -0.5744 1.02
94a -8.5202 105a -0.5744 1.08
95a -7.5456 112a 0.5301 1.12
96a -7.3385 112a 0.5301 1.86
96a -7.3385 120a 1.1177 1.68
98a -7.1254 116a 0.8129 1.22

126 singlet∆E (eV): 7.46Osc. strength : 4.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5901 104a -1.5328 12.69
90a -9.5901 105a -0.5744 31.83
91a -9.3387 105a -0.5744 1.7
92a -9.2751 105a -0.5744 1.02
93a -8.7115 106a -0.5032 8.78
93a -8.7115 107a -0.3208 1.07
94a -8.5202 105a -0.5744 1.42
94a -8.5202 106a -0.5032 1.95
95a -7.5456 111a 0.4621 1.11
95a -7.5456 113a 0.5953 5.6

127 singlet∆E (eV): 7.48Osc. strength : 1.07E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.6082 101a -2.2536 2.06
86a -10.6082 102a -1.9676 1.63
87a -10.4336 101a -2.2536 58.23
87a -10.4336 102a -1.9676 1.79
88a -10.1870 102a -1.9676 13.86
90a -9.5901 104a -1.5328 1.22
90a -9.5901 105a -0.5744 1.28
90a -9.5901 106a -0.5032 1.17
93a -8.7115 107a -0.3208 2.63
96a -7.3385 114a 0.6718 1.28

128 singlet∆E (eV): 7.50Osc. strength : 1.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.5456 113a 0.5953 3.48
96a -7.3385 111a 0.4621 2.48
96a -7.3385 113a 0.5953 6.8
96a -7.3385 114a 0.6718 2.83
98a -7.1254 116a 0.8129 2.33
99a -7.0993 114a 0.6718 2.65
99a -7.0993 115a 0.7923 1.55
99a -7.0993 116a 0.8129 22.26
99a -7.0993 119a 1.0746 9.81
100a -6.9717 116a 0.8129 2.02

129 singlet∆E (eV): 7.51Osc. strength : 8.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.4336 101a -2.2536 2.31
89a -9.8648 103a -1.6137 1.62
90a -9.5901 106a -0.5032 1.32
93a -8.7115 106a -0.5032 2.12
93a -8.7115 107a -0.3208 56.97
94a -8.5202 108a -0.0468 10.78
94a -8.5202 110a 0.1941 1.48
96a -7.3385 111a 0.4621 1.54
96a -7.3385 114a 0.6718 1.12
99a -7.0993 118a 0.9589 1.83

130 singlet∆E (eV): 7.54Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.1528 112a 0.5301 1.79
97a -7.1528 113a 0.5953 2.2
97a -7.1528 114a 0.6718 6.33
97a -7.1528 115a 0.7923 2.37
97a -7.1528 116a 0.8129 1.61
97a -7.1528 117a 0.8633 31.6
97a -7.1528 118a 0.9589 6.49
97a -7.1528 120a 1.1177 1.49
98a -7.1254 113a 0.5953 1.3
98a -7.1254 115a 0.7923 15.22

131 singlet∆E (eV): 7.54Osc. strength : 5.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3385 113a 0.5953 1.57
96a -7.3385 114a 0.6718 1.07
96a -7.3385 117a 0.8633 1.26
96a -7.3385 118a 0.9589 1.01
97a -7.1528 114a 0.6718 1.78
97a -7.1528 115a 0.7923 5.88
97a -7.1528 117a 0.8633 14.07
97a -7.1528 118a 0.9589 5.87
98a -7.1254 113a 0.5953 5.13
98a -7.1254 114a 0.6718 1.41

132 singlet∆E (eV): 7.55Osc. strength : 2.86E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7115 107a -0.3208 2.24
95a -7.5456 113a 0.5953 1.02
96a -7.3385 112a 0.5301 3.01
96a -7.3385 113a 0.5953 8.65
96a -7.3385 117a 0.8633 13.05
96a -7.3385 118a 0.9589 4.72
98a -7.1254 114a 0.6718 1.14
98a -7.1254 115a 0.7923 12.25
98a -7.1254 118a 0.9589 4.21
99a -7.0993 116a 0.8129 1.15

133 singlet∆E (eV): 7.56Osc. strength : 3.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5901 106a -0.5032 3.79
96a -7.3385 113a 0.5953 1.05
96a -7.3385 115a 0.7923 1.55
96a -7.3385 116a 0.8129 5.12
96a -7.3385 117a 0.8633 1.54
97a -7.1528 116a 0.8129 1.73
97a -7.1528 117a 0.8633 2.59
99a -7.0993 119a 1.0746 17.63
99a -7.0993 120a 1.1177 2.47
100a -6.9717 116a 0.8129 2.85

134 singlet∆E (eV): 7.56Osc. strength : 3.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.8648 103a -1.6137 39.39
89a -9.8648 106a -0.5032 3.54
90a -9.5901 103a -1.6137 1.32
90a -9.5901 104a -1.5328 11.21
90a -9.5901 106a -0.5032 25.92
90a -9.5901 107a -0.3208 1.58
91a -9.3387 106a -0.5032 2.4
92a -9.2751 106a -0.5032 1.11
94a -8.5202 106a -0.5032 2.25
100a -6.9717 121a 1.2149 1.74

135 singlet∆E (eV): 7.57Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.6082 101a -2.2536 3.62
87a -10.4336 102a -1.9676 2.3
89a -9.8648 103a -1.6137 41.34
90a -9.5901 103a -1.6137 1.44
90a -9.5901 104a -1.5328 3.65
90a -9.5901 106a -0.5032 23.7
90a -9.5901 107a -0.3208 1.47
91a -9.3387 106a -0.5032 1.45
93a -8.7115 106a -0.5032 2.96
93a -8.7115 107a -0.3208 2.4

136 singlet∆E (eV): 7.59Osc. strength : 7.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.5456 114a 0.6718 1.45
96a -7.3385 113a 0.5953 1.2
96a -7.3385 116a 0.8129 2.74
96a -7.3385 117a 0.8633 5.64
97a -7.1528 116a 0.8129 27.03
98a -7.1254 114a 0.6718 4.05
98a -7.1254 115a 0.7923 5.29
98a -7.1254 117a 0.8633 1.67
98a -7.1254 118a 0.9589 14.39
98a -7.1254 119a 1.0746 6.97

137 singlet∆E (eV): 7.59Osc. strength : 5.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3385 116a 0.8129 4.69
97a -7.1528 116a 0.8129 15.16
97a -7.1528 117a 0.8633 1.6
97a -7.1528 118a 0.9589 4.93
98a -7.1254 114a 0.6718 3.05
98a -7.1254 115a 0.7923 9.18
98a -7.1254 116a 0.8129 5.75
98a -7.1254 117a 0.8633 4.42
98a -7.1254 118a 0.9589 24.78
98a -7.1254 119a 1.0746 1.21

138 singlet∆E (eV): 7.60Osc. strength : 4.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.6082 101a -2.2536 6.19
96a -7.3385 113a 0.5953 3.81
96a -7.3385 114a 0.6718 2.06
96a -7.3385 115a 0.7923 5.67
96a -7.3385 117a 0.8633 9.18
97a -7.1528 116a 0.8129 17.27
98a -7.1254 113a 0.5953 2.16
98a -7.1254 118a 0.9589 3.19
98a -7.1254 119a 1.0746 9.47
98a -7.1254 120a 1.1177 1.52

139 singlet∆E (eV): 7.61Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.6082 101a -2.2536 8.66
87a -10.4336 102a -1.9676 3.63
96a -7.3385 116a 0.8129 10.72
96a -7.3385 117a 0.8633 4.34
97a -7.1528 116a 0.8129 3.75
98a -7.1254 113a 0.5953 3.74
98a -7.1254 115a 0.7923 1.72
98a -7.1254 117a 0.8633 2.04
98a -7.1254 118a 0.9589 3.23
98a -7.1254 119a 1.0746 16.03

140 singlet∆E (eV): 7.61Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.6082 101a -2.2536 17.38
87a -10.4336 101a -2.2536 1.39
87a -10.4336 102a -1.9676 6.63
95a -7.5456 111a 0.4621 1.93
95a -7.5456 112a 0.5301 4.01
95a -7.5456 114a 0.6718 33.81
95a -7.5456 116a 0.8129 2.6
96a -7.3385 116a 0.8129 3.68
97a -7.1528 116a 0.8129 7.7
99a -7.0993 120a 1.1177 2.01

141 singlet∆E (eV): 7.62Osc. strength : 8.36E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.5456 114a 0.6718 2.03
96a -7.3385 114a 0.6718 2.72
96a -7.3385 115a 0.7923 3.57
96a -7.3385 116a 0.8129 16.34
96a -7.3385 117a 0.8633 3.57
97a -7.1528 116a 0.8129 5.18
97a -7.1528 119a 1.0746 1.79
98a -7.1254 113a 0.5953 2.6
98a -7.1254 114a 0.6718 1.9
98a -7.1254 119a 1.0746 13.32

142 singlet∆E (eV): 7.62Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.6082 101a -2.2536 2.5
95a -7.5456 111a 0.4621 1.19
95a -7.5456 112a 0.5301 3.68
95a -7.5456 114a 0.6718 15.37
95a -7.5456 116a 0.8129 1.68
96a -7.3385 112a 0.5301 1.79
96a -7.3385 115a 0.7923 2.2
96a -7.3385 118a 0.9589 5.77
96a -7.3385 119a 1.0746 1.19
97a -7.1528 116a 0.8129 2.14

143 singlet∆E (eV): 7.63Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.6082 101a -2.2536 19.47
87a -10.4336 101a -2.2536 1.71
87a -10.4336 102a -1.9676 10.95
89a -9.8648 103a -1.6137 2.42
95a -7.5456 112a 0.5301 1.58
95a -7.5456 114a 0.6718 12.86
95a -7.5456 116a 0.8129 1.56
96a -7.3385 115a 0.7923 15.15
96a -7.3385 117a 0.8633 1.18
98a -7.1254 115a 0.7923 1.04

144 singlet∆E (eV): 7.65Osc. strength : 9.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.4336 102a -1.9676 4.74
96a -7.3385 114a 0.6718 1.73
96a -7.3385 115a 0.7923 2.31
96a -7.3385 118a 0.9589 11.2
97a -7.1528 112a 0.5301 1.21
97a -7.1528 113a 0.5953 1.47
97a -7.1528 114a 0.6718 3.81
97a -7.1528 115a 0.7923 2.25
97a -7.1528 118a 0.9589 1.58
97a -7.1528 119a 1.0746 24.51

145 singlet∆E (eV): 7.66Osc. strength : 1.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.5456 114a 0.6718 3.61
96a -7.3385 114a 0.6718 2.37
96a -7.3385 115a 0.7923 14.23
96a -7.3385 118a 0.9589 14.33
97a -7.1528 114a 0.6718 1.86
97a -7.1528 119a 1.0746 14.61
97a -7.1528 120a 1.1177 2.79
97a -7.1528 121a 1.2149 1.72
97a -7.1528 123a 1.4489 2
97a -7.1528 126a 1.6588 2.16

146 singlet∆E (eV): 7.67Osc. strength : 3.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.4336 102a -1.9676 1.91
89a -9.8648 104a -1.5328 6.57
96a -7.3385 112a 0.5301 1.57
96a -7.3385 115a 0.7923 13.11
96a -7.3385 117a 0.8633 11.17
96a -7.3385 118a 0.9589 14.54
99a -7.0993 115a 0.7923 4.73
99a -7.0993 116a 0.8129 1.26
99a -7.0993 118a 0.9589 2.29
99a -7.0993 119a 1.0746 5.32

147 singlet∆E (eV): 7.68Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.6082 101a -2.2536 2.29
87a -10.4336 102a -1.9676 12.29
89a -9.8648 104a -1.5328 35.31
89a -9.8648 106a -0.5032 2.41
95a -7.5456 117a 0.8633 1.44
96a -7.3385 116a 0.8129 4.08
96a -7.3385 119a 1.0746 2.79
97a -7.1528 119a 1.0746 2.45
99a -7.0993 121a 1.2149 7.04
100a -6.9717 121a 1.2149 1.01

148 singlet∆E (eV): 7.69Osc. strength : 8.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.6082 102a -1.9676 1.11
89a -9.8648 103a -1.6137 1.05
89a -9.8648 104a -1.5328 32.24
89a -9.8648 106a -0.5032 1.94
96a -7.3385 115a 0.7923 2.05
96a -7.3385 116a 0.8129 5.68
96a -7.3385 117a 0.8633 2.21
96a -7.3385 118a 0.9589 8.59
96a -7.3385 119a 1.0746 6.71
97a -7.1528 119a 1.0746 2.43

149 singlet∆E (eV): 7.71Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.6082 101a -2.2536 14.92
87a -10.4336 102a -1.9676 34.56
89a -9.8648 104a -1.5328 9.41
89a -9.8648 105a -0.5744 1.99
94a -8.5202 108a -0.0468 4.14
96a -7.3385 117a 0.8633 2.19
96a -7.3385 119a 1.0746 2.94
99a -7.0993 119a 1.0746 2.57
99a -7.0993 121a 1.2149 5.29
100a -6.9717 121a 1.2149 1.56

150 singlet∆E (eV): 7.72Osc. strength : 6.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.6082 101a -2.2536 3.4
94a -8.5202 108a -0.0468 2.22
95a -7.5456 117a 0.8633 2.78
96a -7.3385 115a 0.7923 6.94
96a -7.3385 116a 0.8129 3.94
96a -7.3385 117a 0.8633 1.04
96a -7.3385 119a 1.0746 7.62
97a -7.1528 120a 1.1177 2.31
97a -7.1528 121a 1.2149 2.07
98a -7.1254 121a 1.2149 1.43

151 singlet∆E (eV): 7.74Osc. strength : 2.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.6082 102a -1.9676 1.02
94a -8.5202 108a -0.0468 1.32
96a -7.3385 116a 0.8129 1.04
97a -7.1528 112a 0.5301 3.47
97a -7.1528 116a 0.8129 2.25
97a -7.1528 119a 1.0746 4.28
97a -7.1528 120a 1.1177 32.51
97a -7.1528 121a 1.2149 14.34
97a -7.1528 122a 1.4052 2.11
97a -7.1528 127a 1.6943 1.05

152 singlet∆E (eV): 7.74Osc. strength : 2.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.1870 103a -1.6137 1.71
89a -9.8648 105a -0.5744 5.62
94a -8.5202 108a -0.0468 2.39
95a -7.5456 115a 0.7923 2.53
95a -7.5456 117a 0.8633 11.42
96a -7.3385 117a 0.8633 3.41
97a -7.1528 120a 1.1177 4.63
97a -7.1528 121a 1.2149 1.61
97a -7.1528 122a 1.4052 2.02
99a -7.0993 120a 1.1177 3.55

153 singlet∆E (eV): 7.76Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.8648 105a -0.5744 29.57
89a -9.8648 106a -0.5032 3.37
91a -9.3387 105a -0.5744 2.76
94a -8.5202 108a -0.0468 5.97
98a -7.1254 116a 0.8129 1.78
98a -7.1254 118a 0.9589 1.35
98a -7.1254 119a 1.0746 1.36
98a -7.1254 121a 1.2149 10.18
98a -7.1254 122a 1.4052 3.3
98a -7.1254 123a 1.4489 9.58

154 singlet∆E (eV): 7.76Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.8648 105a -0.5744 10.97
89a -9.8648 106a -0.5032 1.78
93a -8.7115 107a -0.3208 1.37
94a -8.5202 108a -0.0468 9.22
94a -8.5202 110a 0.1941 1.02
96a -7.3385 117a 0.8633 1.15
97a -7.1528 120a 1.1177 2.23
98a -7.1254 116a 0.8129 1.55
98a -7.1254 118a 0.9589 1.73
98a -7.1254 119a 1.0746 1.05

155 singlet∆E (eV): 7.77Osc. strength : 9.60E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.6082 101a -2.2536 3.78
87a -10.4336 102a -1.9676 4.03
89a -9.8648 105a -0.5744 25.22
89a -9.8648 106a -0.5032 3.05
91a -9.3387 105a -0.5744 1.68
93a -8.7115 107a -0.3208 4.14
93a -8.7115 108a -0.0468 1.62
94a -8.5202 108a -0.0468 16.08
94a -8.5202 110a 0.1941 1.61
95a -7.5456 117a 0.8633 2.49

156 singlet∆E (eV): 7.78Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.6082 101a -2.2536 2.15
87a -10.4336 102a -1.9676 2.27
88a -10.1870 103a -1.6137 2.55
93a -8.7115 107a -0.3208 2.37
93a -8.7115 108a -0.0468 1.05
94a -8.5202 108a -0.0468 11.89
95a -7.5456 114a 0.6718 1.27
95a -7.5456 115a 0.7923 9.05
95a -7.5456 117a 0.8633 25.62
95a -7.5456 119a 1.0746 2.13

157 singlet∆E (eV): 7.79Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7115 107a -0.3208 1.17
94a -8.5202 108a -0.0468 8.47
95a -7.5456 115a 0.7923 2.43
95a -7.5456 117a 0.8633 8.46
96a -7.3385 118a 0.9589 1.92
96a -7.3385 120a 1.1177 2.55
96a -7.3385 121a 1.2149 3.03
99a -7.0993 120a 1.1177 6.96
99a -7.0993 121a 1.2149 1.5
99a -7.0993 122a 1.4052 1.87

158 singlet∆E (eV): 7.80Osc. strength : 2.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.6852 101a -2.2536 1.07
86a -10.6082 102a -1.9676 22.29
86a -10.6082 103a -1.6137 1.31
86a -10.6082 104a -1.5328 2.04
87a -10.4336 103a -1.6137 6.98
88a -10.1870 103a -1.6137 1.06
88a -10.1870 104a -1.5328 2.5
95a -7.5456 117a 0.8633 1.7
97a -7.1528 120a 1.1177 2.79
98a -7.1254 119a 1.0746 3.84

159 singlet∆E (eV): 7.81Osc. strength : 8.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.6852 101a -2.2536 1.14
86a -10.6082 102a -1.9676 8.78
86a -10.6082 103a -1.6137 1.06
87a -10.4336 103a -1.6137 2.88
88a -10.1870 103a -1.6137 1.86
88a -10.1870 104a -1.5328 1.04
98a -7.1254 119a 1.0746 6.54
98a -7.1254 120a 1.1177 37.65
98a -7.1254 121a 1.2149 4.99
98a -7.1254 124a 1.4985 6.82

160 singlet∆E (eV): 7.83Osc. strength : 3.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.6852 101a -2.2536 7.66
86a -10.6082 102a -1.9676 1.5
86a -10.6082 103a -1.6137 2.02
87a -10.4336 104a -1.5328 2.02
88a -10.1870 103a -1.6137 20.44
94a -8.5202 108a -0.0468 1.49
96a -7.3385 119a 1.0746 3.23
97a -7.1528 117a 0.8633 1.29
97a -7.1528 122a 1.4052 2.69
97a -7.1528 124a 1.4985 1.64

161 singlet∆E (eV): 7.84Osc. strength : 2.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.6852 101a -2.2536 3.19
86a -10.6082 102a -1.9676 2.79
87a -10.4336 104a -1.5328 1.75
88a -10.1870 103a -1.6137 10.01
96a -7.3385 119a 1.0746 2.75
97a -7.1528 117a 0.8633 6.08
97a -7.1528 120a 1.1177 1.34
97a -7.1528 121a 1.2149 1.8
97a -7.1528 122a 1.4052 14.49
97a -7.1528 123a 1.4489 5.16

162 singlet∆E (eV): 7.84Osc. strength : 7.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.6852 101a -2.2536 39.56
86a -10.6082 102a -1.9676 1.2
94a -8.5202 110a 0.1941 1.07
95a -7.5456 111a 0.4621 1.15
95a -7.5456 114a 0.6718 1.28
95a -7.5456 116a 0.8129 3.36
95a -7.5456 117a 0.8633 3.16
95a -7.5456 119a 1.0746 2.16
95a -7.5456 120a 1.1177 2.6
96a -7.3385 119a 1.0746 8.19

163 singlet∆E (eV): 7.85Osc. strength : 3.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.6852 101a -2.2536 13.29
86a -10.6082 102a -1.9676 5.97
87a -10.4336 104a -1.5328 1.81
88a -10.1870 103a -1.6137 10.7
95a -7.5456 111a 0.4621 1.91
95a -7.5456 114a 0.6718 1.82
95a -7.5456 116a 0.8129 7.13
95a -7.5456 117a 0.8633 8.42
95a -7.5456 119a 1.0746 4.58
95a -7.5456 120a 1.1177 1.52

164 singlet∆E (eV): 7.85Osc. strength : 3.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.6852 101a -2.2536 19.59
86a -10.6082 102a -1.9676 10.44
89a -9.8648 106a -0.5032 3.04
95a -7.5456 114a 0.6718 1.34
95a -7.5456 115a 0.7923 5.14
95a -7.5456 116a 0.8129 2.71
95a -7.5456 119a 1.0746 2.06
97a -7.1528 126a 1.6588 1.27
98a -7.1254 117a 0.8633 1.11
98a -7.1254 120a 1.1177 1.12

165 singlet∆E (eV): 7.86Osc. strength : 4.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.1870 103a -1.6137 1.2
89a -9.8648 104a -1.5328 1.04
89a -9.8648 106a -0.5032 2.22
94a -8.5202 108a -0.0468 1.07
95a -7.5456 111a 0.4621 1.46
95a -7.5456 114a 0.6718 3.22
95a -7.5456 115a 0.7923 1.62
95a -7.5456 116a 0.8129 6.66
95a -7.5456 117a 0.8633 3.66
95a -7.5456 119a 1.0746 3.19

166 singlet∆E (eV): 7.86Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.6852 101a -2.2536 1.51
86a -10.6082 102a -1.9676 5.04
89a -9.8648 103a -1.6137 1.78
89a -9.8648 104a -1.5328 5.39
89a -9.8648 105a -0.5744 4.87
89a -9.8648 106a -0.5032 44.48
89a -9.8648 107a -0.3208 2.77
90a -9.5901 106a -0.5032 1.76
91a -9.3387 105a -0.5744 2.48
91a -9.3387 106a -0.5032 5.56

167 singlet∆E (eV): 7.87Osc. strength : 4.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.6082 102a -1.9676 3.85
88a -10.1870 103a -1.6137 3.15
89a -9.8648 106a -0.5032 2.98
95a -7.5456 115a 0.7923 5.06
95a -7.5456 116a 0.8129 1.09
95a -7.5456 117a 0.8633 1.13
96a -7.3385 119a 1.0746 3.03
98a -7.1254 117a 0.8633 5.34
98a -7.1254 119a 1.0746 2.97
98a -7.1254 120a 1.1177 10.06

168 singlet∆E (eV): 7.87Osc. strength : 5.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.6852 101a -2.2536 4.01
86a -10.6082 102a -1.9676 1.27
88a -10.1870 103a -1.6137 1.16
93a -8.7115 108a -0.0468 1.56
94a -8.5202 110a 0.1941 1.39
95a -7.5456 113a 0.5953 1.5
95a -7.5456 115a 0.7923 22.17
95a -7.5456 117a 0.8633 5.81
95a -7.5456 118a 0.9589 1.27
95a -7.5456 120a 1.1177 9.45

169 singlet∆E (eV): 7.89Osc. strength : 2.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.5456 115a 0.7923 2.51
95a -7.5456 116a 0.8129 6.01
95a -7.5456 118a 0.9589 7.89
95a -7.5456 120a 1.1177 2.54
97a -7.1528 119a 1.0746 2.5
97a -7.1528 120a 1.1177 2.66
97a -7.1528 121a 1.2149 1.5
97a -7.1528 122a 1.4052 2.66
97a -7.1528 123a 1.4489 2.18
97a -7.1528 124a 1.4985 1.12

170 singlet∆E (eV): 7.90Osc. strength : 9.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.8648 105a -0.5744 1.07
91a -9.3387 105a -0.5744 3.92
92a -9.2751 105a -0.5744 3.59
93a -8.7115 108a -0.0468 2.69
94a -8.5202 110a 0.1941 1.28
95a -7.5456 115a 0.7923 4.61
95a -7.5456 116a 0.8129 3.86
95a -7.5456 120a 1.1177 4.04
96a -7.3385 119a 1.0746 6.71
97a -7.1528 119a 1.0746 10.22

171 singlet∆E (eV): 7.90Osc. strength : 5.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.8648 105a -0.5744 2.57
90a -9.5901 105a -0.5744 1.5
91a -9.3387 105a -0.5744 13.03
92a -9.2751 105a -0.5744 5.43
93a -8.7115 108a -0.0468 2.48
94a -8.5202 110a 0.1941 1.41
95a -7.5456 115a 0.7923 6.99
95a -7.5456 116a 0.8129 6.85
95a -7.5456 117a 0.8633 1.92
95a -7.5456 118a 0.9589 6.26

172 singlet∆E (eV): 7.90Osc. strength : 2.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.1870 103a -1.6137 3.43
89a -9.8648 105a -0.5744 6.14
89a -9.8648 106a -0.5032 2.33
90a -9.5901 105a -0.5744 3.4
91a -9.3387 105a -0.5744 31.23
92a -9.2751 105a -0.5744 7.74
93a -8.7115 108a -0.0468 2.74
95a -7.5456 115a 0.7923 2.81
95a -7.5456 117a 0.8633 1.16
95a -7.5456 118a 0.9589 2.79

173 singlet∆E (eV): 7.91Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.2751 105a -0.5744 1.62
93a -8.7115 107a -0.3208 1.04
93a -8.7115 108a -0.0468 16.04
94a -8.5202 108a -0.0468 1.01
94a -8.5202 109a 0.1329 2.08
94a -8.5202 110a 0.1941 4.92
94a -8.5202 111a 0.4621 1.55
95a -7.5456 115a 0.7923 4.45
95a -7.5456 116a 0.8129 1.46
95a -7.5456 118a 0.9589 3.49

174 singlet∆E (eV): 7.92Osc. strength : 4.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.3387 106a -0.5032 2.63
92a -9.2751 105a -0.5744 1.03
93a -8.7115 108a -0.0468 7.97
94a -8.5202 108a -0.0468 1.59
94a -8.5202 109a 0.1329 1.72
95a -7.5456 115a 0.7923 5.36
95a -7.5456 118a 0.9589 36.93
95a -7.5456 120a 1.1177 1.88
96a -7.3385 119a 1.0746 3.49
98a -7.1254 119a 1.0746 2.09

175 singlet∆E (eV): 7.92Osc. strength : 2.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.5456 118a 0.9589 13.8
96a -7.3385 121a 1.2149 1.08
98a -7.1254 119a 1.0746 5.96
98a -7.1254 120a 1.1177 3.36
98a -7.1254 121a 1.2149 24.88
98a -7.1254 122a 1.4052 1.48
98a -7.1254 123a 1.4489 19.87
98a -7.1254 128a 1.8238 1.76
99a -7.0993 119a 1.0746 1.55
99a -7.0993 121a 1.2149 2.22

176 singlet∆E (eV): 7.93Osc. strength : 2.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.3387 106a -0.5032 1.98
95a -7.5456 115a 0.7923 1.19
95a -7.5456 116a 0.8129 9.76
95a -7.5456 117a 0.8633 1.32
95a -7.5456 118a 0.9589 1.36
95a -7.5456 119a 1.0746 1.15
95a -7.5456 120a 1.1177 15.99
96a -7.3385 119a 1.0746 3.5
96a -7.3385 120a 1.1177 1.42
96a -7.3385 121a 1.2149 2.03

177 singlet∆E (eV): 7.94Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.6082 102a -1.9676 1.91
88a -10.1870 103a -1.6137 1.25
88a -10.1870 104a -1.5328 2.47
91a -9.3387 105a -0.5744 2.23
92a -9.2751 105a -0.5744 5.33
93a -8.7115 108a -0.0468 10.76
95a -7.5456 116a 0.8129 3.04
95a -7.5456 120a 1.1177 1.9
96a -7.3385 118a 0.9589 1.26
96a -7.3385 119a 1.0746 3.34

178 singlet∆E (eV): 7.95Osc. strength : 4.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.4336 104a -1.5328 1.11
88a -10.1870 103a -1.6137 10.41
91a -9.3387 105a -0.5744 10.27
92a -9.2751 105a -0.5744 15.88
92a -9.2751 106a -0.5032 4.53
92a -9.2751 107a -0.3208 2.7
95a -7.5456 116a 0.8129 6
95a -7.5456 120a 1.1177 4.32
96a -7.3385 121a 1.2149 2.89
97a -7.1528 120a 1.1177 1.2

179 singlet∆E (eV): 7.95Osc. strength : 2.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.6082 102a -1.9676 2.65
86a -10.6082 103a -1.6137 3.2
87a -10.4336 103a -1.6137 3.29
87a -10.4336 104a -1.5328 2.17
88a -10.1870 103a -1.6137 10.66
95a -7.5456 116a 0.8129 13
95a -7.5456 118a 0.9589 1.25
95a -7.5456 120a 1.1177 10.46
96a -7.3385 119a 1.0746 1.23
96a -7.3385 121a 1.2149 2.34

180 singlet∆E (eV): 7.96Osc. strength : 5.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.1870 103a -1.6137 1.7
91a -9.3387 105a -0.5744 4.94
91a -9.3387 106a -0.5032 6.83
92a -9.2751 105a -0.5744 26.77
92a -9.2751 106a -0.5032 1.04
92a -9.2751 107a -0.3208 3.41
93a -8.7115 108a -0.0468 2.63
95a -7.5456 115a 0.7923 1.36
95a -7.5456 120a 1.1177 2.32
96a -7.3385 121a 1.2149 6.29

181 singlet∆E (eV): 7.97Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.8648 106a -0.5032 7.33
90a -9.5901 106a -0.5032 4.73
91a -9.3387 105a -0.5744 2.72
91a -9.3387 106a -0.5032 52.08
91a -9.3387 107a -0.3208 1.24
92a -9.2751 106a -0.5032 13
95a -7.5456 116a 0.8129 1.57
95a -7.5456 118a 0.9589 2.77
95a -7.5456 120a 1.1177 2.48

182 singlet∆E (eV): 7.98Osc. strength : 8.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.5202 109a 0.1329 2.78
94a -8.5202 110a 0.1941 2.72
95a -7.5456 119a 1.0746 6.25
95a -7.5456 120a 1.1177 1.53
96a -7.3385 121a 1.2149 3.2
97a -7.1528 120a 1.1177 1.59
97a -7.1528 121a 1.2149 3.68
97a -7.1528 123a 1.4489 2.15
97a -7.1528 126a 1.6588 4.98
98a -7.1254 123a 1.4489 1.66

183 singlet∆E (eV): 7.98Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7115 108a -0.0468 1.18
94a -8.5202 109a 0.1329 1.18
94a -8.5202 110a 0.1941 2
95a -7.5456 116a 0.8129 2.83
95a -7.5456 119a 1.0746 11.18
96a -7.3385 121a 1.2149 6.08
97a -7.1528 120a 1.1177 6.96
97a -7.1528 121a 1.2149 18.77
97a -7.1528 122a 1.4052 5.04
97a -7.1528 123a 1.4489 14.25

184 singlet∆E (eV): 7.99Osc. strength : 3.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.4336 103a -1.6137 2.23
93a -8.7115 107a -0.3208 1.05
93a -8.7115 110a 0.1941 2.78
94a -8.5202 109a 0.1329 1.69
94a -8.5202 110a 0.1941 23.59
95a -7.5456 115a 0.7923 1.43
95a -7.5456 116a 0.8129 3.67
95a -7.5456 119a 1.0746 15.07
96a -7.3385 120a 1.1177 3.29
97a -7.1528 126a 1.6588 1.3

185 singlet∆E (eV): 8.00Osc. strength : 5.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.6082 102a -1.9676 1.45
88a -10.1870 104a -1.5328 7.94
92a -9.2751 107a -0.3208 1.21
94a -8.5202 110a 0.1941 1.55
95a -7.5456 115a 0.7923 1.88
95a -7.5456 116a 0.8129 2
95a -7.5456 119a 1.0746 21.75
95a -7.5456 120a 1.1177 3.81
96a -7.3385 121a 1.2149 7.83
96a -7.3385 123a 1.4489 1.11

186 singlet∆E (eV): 8.00Osc. strength : 6.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.6082 102a -1.9676 2.66
87a -10.4336 103a -1.6137 1.63
87a -10.4336 104a -1.5328 1.76
88a -10.1870 103a -1.6137 1.13
88a -10.1870 104a -1.5328 3.6
93a -8.7115 107a -0.3208 1.34
93a -8.7115 108a -0.0468 6.04
93a -8.7115 110a 0.1941 4.18
94a -8.5202 109a 0.1329 1.98
94a -8.5202 110a 0.1941 24.1

187 singlet∆E (eV): 8.01Osc. strength : 3.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.1870 103a -1.6137 1.21
88a -10.1870 104a -1.5328 13.35
94a -8.5202 109a 0.1329 1.08
95a -7.5456 119a 1.0746 7.27
95a -7.5456 120a 1.1177 3.71
95a -7.5456 121a 1.2149 2.67
96a -7.3385 119a 1.0746 1.53
96a -7.3385 120a 1.1177 12.94
96a -7.3385 121a 1.2149 9.31
96a -7.3385 122a 1.4052 1.95

188 singlet∆E (eV): 8.02Osc. strength : 2.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.4336 103a -1.6137 1.36
88a -10.1870 104a -1.5328 2.26
93a -8.7115 108a -0.0468 1.03
95a -7.5456 119a 1.0746 1.07
95a -7.5456 120a 1.1177 1.44
95a -7.5456 121a 1.2149 1.24
96a -7.3385 120a 1.1177 6.99
96a -7.3385 121a 1.2149 2.81
97a -7.1528 119a 1.0746 1.85
97a -7.1528 122a 1.4052 5.74

189 singlet∆E (eV): 8.02Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.4336 104a -1.5328 1.25
88a -10.1870 103a -1.6137 2.05
88a -10.1870 104a -1.5328 12.12
93a -8.7115 108a -0.0468 3.47
94a -8.5202 109a 0.1329 2.63
95a -7.5456 119a 1.0746 1.45
96a -7.3385 120a 1.1177 1.02
97a -7.1528 119a 1.0746 2.16
97a -7.1528 120a 1.1177 1.39
97a -7.1528 122a 1.4052 2.74

190 singlet∆E (eV): 8.03Osc. strength : 1.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.4336 103a -1.6137 9.45
87a -10.4336 104a -1.5328 1.28
88a -10.1870 104a -1.5328 30.82
92a -9.2751 106a -0.5032 1.89
93a -8.7115 108a -0.0468 3.44
94a -8.5202 109a 0.1329 8.18
95a -7.5456 119a 1.0746 1.49
95a -7.5456 121a 1.2149 1.14
96a -7.3385 120a 1.1177 1.51
96a -7.3385 121a 1.2149 8.69

191 singlet∆E (eV): 8.03Osc. strength : 8.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.1870 104a -1.5328 1.18
91a -9.3387 105a -0.5744 2.99
91a -9.3387 106a -0.5032 3.96
92a -9.2751 105a -0.5744 12.67
92a -9.2751 106a -0.5032 19.17
92a -9.2751 107a -0.3208 17.89
92a -9.2751 110a 0.1941 1.41
93a -8.7115 108a -0.0468 5.33
93a -8.7115 110a 0.1941 1.07
94a -8.5202 109a 0.1329 16.67

192 singlet∆E (eV): 8.05Osc. strength : 4.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.4336 103a -1.6137 2.64
87a -10.4336 104a -1.5328 1.5
88a -10.1870 104a -1.5328 2.02
91a -9.3387 105a -0.5744 1.9
91a -9.3387 106a -0.5032 3.38
92a -9.2751 105a -0.5744 7
92a -9.2751 106a -0.5032 8.94
92a -9.2751 107a -0.3208 7.08
93a -8.7115 108a -0.0468 6.79
93a -8.7115 110a 0.1941 2.4

193 singlet∆E (eV): 8.05Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.4336 103a -1.6137 2.08
87a -10.4336 104a -1.5328 2.26
92a -9.2751 107a -0.3208 2.14
93a -8.7115 108a -0.0468 1.37
93a -8.7115 110a 0.1941 1.2
95a -7.5456 118a 0.9589 1.07
96a -7.3385 118a 0.9589 3.31
96a -7.3385 122a 1.4052 10.58
96a -7.3385 124a 1.4985 1.05
96a -7.3385 127a 1.6943 1.72

194 singlet∆E (eV): 8.08Osc. strength : 4.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.6852 102a -1.9676 1.37
87a -10.4336 104a -1.5328 2.36
88a -10.1870 104a -1.5328 2.95
94a -8.5202 109a 0.1329 1.31
95a -7.5456 115a 0.7923 1.39
95a -7.5456 118a 0.9589 1.49
95a -7.5456 120a 1.1177 1.48
95a -7.5456 121a 1.2149 31.06
96a -7.3385 122a 1.4052 2.26
96a -7.3385 123a 1.4489 6.06

195 singlet∆E (eV): 8.08Osc. strength : 6.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.6082 103a -1.6137 1.42
87a -10.4336 103a -1.6137 7.7
87a -10.4336 104a -1.5328 1.67
92a -9.2751 106a -0.5032 1.27
95a -7.5456 121a 1.2149 7.18
96a -7.3385 125a 1.5910 1.69
97a -7.1528 123a 1.4489 1.79
97a -7.1528 125a 1.5910 2.8
97a -7.1528 127a 1.6943 5.16
98a -7.1254 122a 1.4052 11.14

196 singlet∆E (eV): 8.09Osc. strength : 1.06E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.6852 102a -1.9676 5.31
86a -10.6082 102a -1.9676 1.71
87a -10.4336 103a -1.6137 12.17
92a -9.2751 106a -0.5032 1.19
95a -7.5456 121a 1.2149 1.38
96a -7.3385 123a 1.4489 1.44
97a -7.1528 123a 1.4489 1.43
97a -7.1528 124a 1.4985 3.41
97a -7.1528 125a 1.5910 1.88
97a -7.1528 127a 1.6943 2.55

197 singlet∆E (eV): 8.10Osc. strength : 5.18E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.6852 102a -1.9676 5.09
93a -8.7115 110a 0.1941 4.68
94a -8.5202 109a 0.1329 1.87
94a -8.5202 110a 0.1941 3.6
95a -7.5456 120a 1.1177 1.09
95a -7.5456 121a 1.2149 21.89
96a -7.3385 122a 1.4052 1.71
96a -7.3385 123a 1.4489 5.92
97a -7.1528 121a 1.2149 1.75
97a -7.1528 122a 1.4052 3

198 singlet∆E (eV): 8.10Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.5904 102a -1.9676 1.27
85a -10.6852 102a -1.9676 70.96
87a -10.4336 103a -1.6137 1.66
96a -7.3385 122a 1.4052 3.23
96a -7.3385 123a 1.4489 5.39

199 singlet∆E (eV): 8.11Osc. strength : 3.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.6852 102a -1.9676 2.73
86a -10.6082 103a -1.6137 3.15
87a -10.4336 103a -1.6137 1.77
87a -10.4336 104a -1.5328 7.66
92a -9.2751 106a -0.5032 2.59
92a -9.2751 107a -0.3208 1.85
93a -8.7115 110a 0.1941 17.43
94a -8.5202 110a 0.1941 1.87
94a -8.5202 111a 0.4621 1.31
94a -8.5202 112a 0.5301 1.55

200 singlet∆E (eV): 8.12Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.4336 103a -1.6137 2.97
87a -10.4336 104a -1.5328 2.32
93a -8.7115 110a 0.1941 3.82
95a -7.5456 121a 1.2149 2.47
96a -7.3385 122a 1.4052 1.94
96a -7.3385 123a 1.4489 9.45
96a -7.3385 126a 1.6588 1.23
97a -7.1528 122a 1.4052 7.31
97a -7.1528 124a 1.4985 11.95
97a -7.1528 127a 1.6943 4.7

Final results

Total Energy -1894.33355962 Eh
Final Single Point Energy -1894.25682963
CPCM Dielectric -0.37962091 Eh
Nuclear Repulsion 2721.3427624 Eh

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