GENERAL INFO

Title: /Principal_dataset/3g 3g-f_water__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328757
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H13ClN6O2S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 C22 1.664368
S2 C20 1.664312
H3 C11 1.083585
N4 H30 1.019509
N4 C23 1.326508
N4 H29 1.007612
N5 C17 1.330502
N5 H32 1.008257
N5 H31 1.013413
O6 C26 1.242150
O7 C16 1.243762
C8 C15 1.512246
C8 H35 1.095585
C8 C12 1.517091
C8 C25 1.505820
C9 H36 1.083716
C9 C11 1.385304
C9 C10 1.385671
C10 H37 1.082369
C10 C12 1.391235
C11 C13 1.384963
C12 C14 1.395567
C13 H38 1.082960
C13 C14 1.385096
C14 Cl39 1.737693
C15 C16 1.408598
C15 C17 1.384844
C16 N18 1.392599
C17 N19 1.368654
N18 H34 1.011649
N18 C20 1.344422
N19 C20 1.352109
N19 H28 1.011964
N21 C23 1.371677
N21 H27 1.012373
N21 C22 1.351914
C22 N24 1.345751
C23 C25 1.384874
N24 C26 1.391604
N24 H33 1.011802
C25 C26 1.413669

Solvation input

CPCM Dielectric -0.07439551Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2313.67880611 Eh
Nuclear Repulsion 2886.43471008 Eh
Electronic Energy -5200.11351619 Eh
One Electron Energy -8916.86707838 Eh
Two Electron Energy 3716.75356219 Eh
Potential Energy -4619.80109868 Eh
Kinetic Energy 2306.12229257 Eh
Virial Ratio 2.00327672

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.87378 7.40757 -0.46621
y 3.51510 -3.55684 -0.04174
z -1.78024 1.34090 -0.43934
μ [Debye] 1.63174

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 -85.027335 0.00 0 0.0000
1 singlet -84.876245 4.11 33160 301.570 2.41E-03 1.48E-01 4.41E-02 6.55E-03 1.54E-01
2 singlet -84.875971 4.12 33220 301.024 7.95E-04 -8.07E-02 -3.66E-02 -3.44E-03 8.87E-02
3 singlet -84.869645 4.29 34609 288.947 4.94E-01 2.11 4.90E-01 8.66E-02 2.16
4 singlet -84.860185 4.55 36685 272.594 9.77E-02 3.60E-01 -5.37E-01 -6.76E-01 9.36E-01
5 singlet -84.855617 4.67 37688 265.342 7.21E-02 3.38E-01 4.69E-01 -5.42E-01 7.93E-01
6 singlet -84.854229 4.71 37992 263.215 6.01E-02 1.01E-01 7.10E-01 -7.89E-02 7.21E-01
7 singlet -84.849631 4.84 39001 256.405 2.72E-01 -4.23E-01 1.04 1.01 1.51
8 singlet -84.847131 4.90 39550 252.847 2.58E-02 -3.00E-01 -3.53E-01 1.65E-02 4.63E-01
9 singlet -84.846076 4.93 39781 251.376 1.62E-01 1.05 6.29E-02 4.66E-01 1.15
10 singlet -84.843635 5.00 40317 248.035 6.88E-04 6.80E-02 2.86E-02 -1.31E-02 7.49E-02
11 singlet -84.842783 5.02 40504 246.890 7.39E-03 -8.68E-02 1.25E-01 1.91E-01 2.45E-01
12 singlet -84.841788 5.05 40723 245.566 2.02E-02 -3.33E-01 -1.81E-01 1.38E-01 4.04E-01
13 singlet -84.840682 5.08 40965 244.111 3.28E-02 4.16E-01 2.61E-01 -1.48E-01 5.13E-01
14 singlet -84.838852 5.13 41367 241.741 6.80E-03 -2.12E-01 -6.29E-02 7.15E-02 2.32E-01
15 singlet -84.837959 5.15 41563 240.601 1.18E-02 -2.81E-01 1.14E-01 4.18E-02 3.06E-01
16 singlet -84.835302 5.23 42146 237.273 9.98E-03 -2.02E-01 -8.56E-02 -1.72E-01 2.79E-01
17 singlet -84.834992 5.23 42214 236.889 7.96E-03 -4.55E-02 2.32E-01 7.75E-02 2.49E-01
18 singlet -84.834317 5.25 42362 236.061 1.13E-02 2.49E-01 1.83E-02 -1.59E-01 2.96E-01
19 singlet -84.832354 5.31 42793 233.685 2.07E-02 -3.71E-01 -1.42E-01 -3.91E-02 3.99E-01
20 singlet -84.830419 5.36 43218 231.389 2.03E-02 -3.47E-01 -1.72E-01 -6.99E-02 3.94E-01
21 singlet -84.829076 5.39 43513 229.821 2.65E-01 -1.25 -6.37E-01 -1.73E-01 1.41
22 singlet -84.828457 5.41 43649 229.105 2.20E-02 4.04E-01 -4.58E-02 -2.96E-02 4.07E-01
23 singlet -84.827883 5.43 43774 228.446 2.44E-02 1.58E-01 -3.00E-01 -2.61E-01 4.28E-01
24 singlet -84.827681 5.43 43819 228.215 3.06E-02 3.55E-02 2.62E-01 4.00E-01 4.79E-01
25 singlet -84.825524 5.49 44292 225.775 7.76E-02 4.72E-01 -2.88E-01 -5.20E-01 7.59E-01
26 singlet -84.825019 5.51 44403 225.212 9.08E-03 1.83E-01 4.12E-02 -1.78E-01 2.59E-01
27 singlet -84.823832 5.54 44663 223.899 8.68E-03 1.78E-01 -1.75E-01 -3.84E-02 2.52E-01
28 singlet -84.823381 5.55 44763 223.403 2.29E-03 -2.39E-02 3.02E-03 -1.27E-01 1.29E-01
29 singlet -84.822186 5.58 45025 222.102 3.39E-02 -3.92E-01 -2.34E-01 -1.97E-01 4.98E-01
30 singlet -84.820446 5.63 45407 220.234 3.76E-02 1.67E-02 -4.92E-01 1.73E-01 5.22E-01
31 singlet -84.819599 5.65 45593 219.336 6.40E-02 -2.07E-02 -4.17E-01 5.36E-01 6.80E-01
32 singlet -84.819178 5.66 45685 218.893 4.74E-03 -6.76E-03 1.84E-01 2.70E-03 1.84E-01
33 singlet -84.818992 5.67 45726 218.697 1.42E-02 -1.59E-01 -2.24E-01 1.63E-01 3.20E-01
34 singlet -84.816572 5.74 46257 216.186 1.71E-02 3.02E-01 3.20E-02 -1.71E-01 3.49E-01
35 singlet -84.816103 5.75 46360 215.706 3.15E-03 -1.18E-01 -4.95E-02 7.71E-02 1.49E-01
36 singlet -84.815927 5.75 46399 215.526 8.48E-03 -1.19E-01 -8.06E-02 -1.98E-01 2.45E-01
37 singlet -84.815210 5.77 46556 214.798 2.09E-02 5.59E-02 -3.78E-01 -4.29E-02 3.84E-01
38 singlet -84.815059 5.78 46589 214.645 2.11E-04 -1.89E-02 2.95E-02 -1.61E-02 3.86E-02
39 singlet -84.814181 5.80 46782 213.761 1.20E-03 1.83E-02 6.31E-02 6.43E-02 9.19E-02
40 singlet -84.813955 5.81 46831 213.534 4.06E-02 1.16E-01 1.29E-01 5.05E-01 5.34E-01
41 singlet -84.813790 5.81 46868 213.369 2.90E-02 -4.01E-01 3.54E-03 2.06E-01 4.51E-01
42 singlet -84.813076 5.83 47024 212.658 4.74E-03 -1.16E-01 -2.32E-02 -1.38E-01 1.82E-01
43 singlet -84.812407 5.85 47171 211.997 7.19E-03 -1.56E-01 -1.53E-01 4.59E-02 2.24E-01
44 singlet -84.810912 5.89 47499 210.532 1.43E-02 2.70E-02 -3.07E-01 6.16E-02 3.14E-01
45 singlet -84.810748 5.89 47535 210.373 2.13E-02 1.17E-01 -3.59E-01 6.74E-02 3.84E-01
46 singlet -84.809330 5.93 47846 209.004 1.42E-03 -7.31E-02 5.84E-02 3.19E-02 9.88E-02
47 singlet -84.809198 5.94 47875 208.878 1.24E-01 2.49E-01 -7.35E-01 5.05E-01 9.26E-01
48 singlet -84.808397 5.96 48051 208.114 3.77E-02 -2.43E-01 3.57E-01 -2.68E-01 5.08E-01
49 singlet -84.807576 5.98 48231 207.337 5.43E-02 -5.75E-01 4.15E-02 -1.95E-01 6.08E-01
50 singlet -84.806224 6.02 48528 206.068 1.42E-02 -9.06E-02 -1.89E-01 2.29E-01 3.11E-01
51 singlet -84.806060 6.02 48564 205.916 2.20E-02 1.69E-01 -1.63E-01 3.06E-01 3.86E-01
52 singlet -84.804728 6.06 48856 204.684 3.06E-02 -1.53E-01 2.57E-01 -3.41E-01 4.54E-01
53 singlet -84.803942 6.08 49029 203.964 1.10E-02 2.29E-01 1.17E-01 8.84E-02 2.72E-01
54 singlet -84.801542 6.14 49556 201.795 7.02E-03 -5.58E-02 -1.62E-01 1.30E-01 2.16E-01
55 singlet -84.800642 6.17 49753 200.994 1.11E-02 -1.97E-01 9.91E-02 1.57E-01 2.71E-01
56 singlet -84.800508 6.17 49782 200.876 2.38E-02 -1.68E-01 2.06E-01 2.94E-01 3.96E-01
57 singlet -84.800036 6.19 49886 200.459 1.86E-02 -1.10E-01 -3.29E-01 -4.67E-02 3.50E-01
58 singlet -84.799289 6.21 50050 199.802 2.89E-03 -6.77E-02 -1.16E-01 -2.99E-02 1.38E-01
59 singlet -84.798877 6.22 50140 199.442 2.72E-03 -1.64E-02 1.66E-02 -1.31E-01 1.33E-01
60 singlet -84.798439 6.23 50237 199.060 2.44E-03 -8.73E-02 5.00E-02 -7.69E-02 1.26E-01
61 singlet -84.798210 6.23 50287 198.861 6.00E-03 1.13E-01 1.04E-01 1.24E-01 1.98E-01
62 singlet -84.797926 6.24 50349 198.615 3.39E-03 -3.85E-02 1.31E-01 5.86E-02 1.49E-01
63 singlet -84.797688 6.25 50401 198.409 1.84E-02 -6.75E-02 -3.23E-01 1.06E-01 3.46E-01
64 singlet -84.797048 6.27 50542 197.858 6.75E-03 1.13E-01 1.68E-01 5.35E-02 2.09E-01
65 singlet -84.796841 6.27 50587 197.680 2.32E-02 1.36E-01 1.76E-01 3.18E-01 3.88E-01
66 singlet -84.795938 6.30 50786 196.908 2.07E-02 2.01E-01 -2.93E-01 -8.66E-02 3.66E-01
67 singlet -84.795238 6.32 50939 196.315 2.19E-03 6.44E-02 -1.00E-01 -4.93E-03 1.19E-01
68 singlet -84.794869 6.33 51020 196.003 2.57E-03 1.22E-01 3.01E-02 -2.43E-02 1.28E-01
69 singlet -84.794268 6.34 51152 195.498 2.78E-03 6.25E-02 -4.61E-02 -1.09E-01 1.33E-01
70 singlet -84.793902 6.35 51232 195.191 1.99E-03 3.11E-02 -9.28E-02 -5.68E-02 1.13E-01
71 singlet -84.793596 6.36 51300 194.935 1.08E-02 -2.42E-01 1.05E-01 -1.16E-02 2.64E-01
72 singlet -84.793458 6.36 51330 194.820 8.33E-03 4.91E-02 8.75E-02 2.08E-01 2.31E-01
73 singlet -84.793249 6.37 51376 194.646 2.03E-02 -1.47E-01 -6.72E-02 -3.22E-01 3.61E-01
74 singlet -84.792237 6.40 51598 193.809 9.77E-05 4.17E-03 2.29E-02 -8.85E-03 2.48E-02
75 singlet -84.791547 6.42 51749 193.241 1.39E-03 -6.74E-02 -5.12E-02 4.13E-02 9.42E-02
76 singlet -84.790494 6.44 51980 192.382 9.35E-03 9.00E-02 -2.24E-01 2.49E-02 2.43E-01
77 singlet -84.790368 6.45 52008 192.280 4.17E-03 9.53E-02 7.72E-02 -1.06E-01 1.62E-01
78 singlet -84.790122 6.45 52062 192.080 1.81E-02 1.97E-01 -1.31E-01 -2.41E-01 3.38E-01
79 singlet -84.789106 6.48 52285 191.262 2.32E-02 -2.90E-02 3.70E-01 9.34E-02 3.82E-01
80 singlet -84.788646 6.49 52386 190.893 2.89E-03 6.08E-02 -1.05E-03 1.20E-01 1.34E-01
81 singlet -84.788392 6.50 52442 190.690 9.08E-03 1.91E-01 -1.24E-01 -6.76E-02 2.38E-01
82 singlet -84.788189 6.51 52486 190.528 6.16E-03 -8.59E-02 -1.70E-01 -4.81E-02 1.96E-01
83 singlet -84.786556 6.55 52845 189.236 2.90E-02 -8.84E-02 4.10E-01 -6.63E-02 4.25E-01
84 singlet -84.786041 6.57 52958 188.832 4.52E-02 1.84E-01 -4.85E-01 1.03E-01 5.30E-01
85 singlet -84.784689 6.60 53254 187.780 2.72E-01 -1.99E-01 1.14 5.85E-01 1.29
86 singlet -84.784495 6.61 53297 187.630 1.86E-01 1.87E-02 -1.06 -1.48E-01 1.07
87 singlet -84.783937 6.62 53419 187.200 2.62E-02 1.83E-01 -1.01E-01 -3.43E-01 4.02E-01
88 singlet -84.783667 6.63 53479 186.992 4.34E-02 -8.59E-02 -4.64E-01 -2.10E-01 5.17E-01
89 singlet -84.782498 6.66 53735 186.099 4.89E-02 2.52E-01 -4.05E-01 2.67E-01 5.47E-01
90 singlet -84.781820 6.68 53884 185.585 8.63E-02 -7.08E-01 1.51E-01 5.61E-02 7.26E-01
91 singlet -84.781160 6.70 54029 185.088 9.48E-02 2.42E-01 -3.03E-01 6.53E-01 7.60E-01
92 singlet -84.780830 6.71 54101 184.841 2.65E-01 1.20 -3.45E-01 2.05E-01 1.27
93 singlet -84.780355 6.72 54206 184.485 1.16E-01 -4.06E-01 -3.05E-01 6.70E-01 8.40E-01
94 singlet -84.780083 6.73 54265 184.282 1.34E-01 3.35E-01 4.04E-01 -7.35E-01 9.04E-01
95 singlet -84.779156 6.75 54469 183.593 3.53E-03 1.15E-01 -8.71E-02 -2.28E-02 1.46E-01
96 singlet -84.778672 6.77 54575 183.236 3.01E-01 -8.46E-02 1.19 -6.11E-01 1.34
97 singlet -84.778169 6.78 54685 182.867 9.76E-02 3.35E-01 -6.15E-01 3.11E-01 7.66E-01
98 singlet -84.777815 6.79 54763 182.607 2.09E-02 2.46E-01 2.45E-01 6.73E-02 3.54E-01
99 singlet -84.777324 6.80 54871 182.248 3.16E-02 4.45E-02 2.06E-01 -3.80E-01 4.35E-01
100 singlet -84.776778 6.82 54991 181.851 2.97E-02 1.81E-01 3.36E-01 1.79E-01 4.22E-01
101 singlet -84.776720 6.82 55003 181.809 6.05E-02 6.45E-02 5.98E-01 1.77E-02 6.01E-01
102 singlet -84.776347 6.83 55085 181.539 1.34E-02 2.27E-01 1.64E-01 -3.76E-02 2.83E-01
103 singlet -84.776081 6.84 55144 181.347 1.08E-02 -2.16E-01 8.89E-02 9.87E-02 2.53E-01
104 singlet -84.775918 6.84 55179 181.229 4.43E-02 -1.43E-01 4.00E-01 -2.88E-01 5.14E-01
105 singlet -84.775643 6.85 55240 181.031 7.76E-02 2.18E-01 5.34E-01 -3.59E-01 6.80E-01
106 singlet -84.775177 6.86 55342 180.696 5.66E-03 -8.80E-02 7.74E-02 1.41E-01 1.83E-01
107 singlet -84.774887 6.87 55406 180.489 1.66E-02 -5.53E-02 -2.70E-01 1.51E-01 3.14E-01
108 singlet -84.774781 6.87 55429 180.413 3.76E-02 -4.53E-02 4.04E-01 -2.40E-01 4.72E-01
109 singlet -84.774555 6.88 55478 180.252 2.73E-02 -6.49E-02 -2.21E-01 3.29E-01 4.02E-01
110 singlet -84.774251 6.89 55545 180.035 4.67E-02 5.66E-03 3.06E-01 -4.27E-01 5.26E-01
111 singlet -84.774149 6.89 55568 179.963 7.30E-03 -5.27E-02 -9.19E-02 1.79E-01 2.08E-01
112 singlet -84.773935 6.90 55615 179.811 5.14E-03 1.32E-01 -3.18E-02 -1.09E-01 1.74E-01
113 singlet -84.773375 6.91 55738 179.414 6.93E-04 -5.03E-02 -1.21E-02 -3.76E-02 6.40E-02
114 singlet -84.772535 6.93 55922 178.823 1.53E-02 -2.47E-01 -1.49E-01 8.35E-02 3.01E-01
115 singlet -84.771882 6.95 56065 178.365 4.29E-02 -3.44E-01 -1.08E-01 3.48E-01 5.01E-01
116 singlet -84.771591 6.96 56129 178.163 4.82E-02 3.99E-01 -1.30E-01 3.26E-01 5.32E-01
117 singlet -84.771378 6.96 56176 178.015 1.38E-01 -8.05E-01 2.56E-01 -3.09E-01 9.00E-01
118 singlet -84.771050 6.97 56248 177.786 2.58E-02 2.33E-01 2.23E-01 -2.17E-01 3.89E-01
119 singlet -84.770375 6.99 56396 177.320 4.38E-02 2.58E-01 -1.86E-01 3.93E-01 5.05E-01
120 singlet -84.769752 7.01 56533 176.891 1.05E-02 -2.46E-01 1.82E-02 1.95E-02 2.48E-01
121 singlet -84.769376 7.02 56615 176.633 8.67E-03 -8.37E-02 2.08E-01 1.09E-02 2.24E-01
122 singlet -84.769069 7.03 56683 176.423 9.84E-02 4.39E-01 5.23E-01 3.23E-01 7.56E-01
123 singlet -84.768363 7.05 56837 175.942 9.20E-03 -1.08E-01 -1.95E-01 5.71E-02 2.30E-01
124 singlet -84.768139 7.05 56887 175.790 1.69E-03 -8.64E-02 -4.37E-02 2.06E-02 9.90E-02
125 singlet -84.767766 7.06 56968 175.538 1.72E-03 -8.87E-02 -4.20E-02 1.87E-02 1.00E-01
126 singlet -84.767507 7.07 57025 175.362 1.37E-02 1.26E-01 -6.72E-02 2.42E-01 2.81E-01
127 singlet -84.767295 7.08 57072 175.219 3.41E-03 1.15E-01 -3.29E-03 8.00E-02 1.40E-01
128 singlet -84.767082 7.08 57119 175.076 1.43E-02 -1.33E-01 -2.99E-02 2.52E-01 2.87E-01
129 singlet -84.766827 7.09 57175 174.904 1.12E-02 2.43E-01 -4.41E-02 6.15E-02 2.54E-01
130 singlet -84.766362 7.10 57277 174.593 1.20E-02 -1.35E-01 -2.03E-01 9.73E-02 2.63E-01
131 singlet -84.766210 7.11 57310 174.491 2.68E-02 -2.40E-01 1.62E-01 -2.64E-01 3.92E-01
132 singlet -84.765555 7.12 57454 174.055 4.43E-02 3.45E-01 3.55E-01 9.09E-02 5.03E-01
133 singlet -84.765064 7.14 57562 173.729 1.99E-02 2.74E-01 1.43E-01 1.36E-01 3.38E-01
134 singlet -84.764979 7.14 57580 173.672 3.22E-02 -1.02E-01 3.09E-02 4.15E-01 4.29E-01
135 singlet -84.764407 7.15 57706 173.295 7.45E-02 2.93E-01 3.02E-02 5.81E-01 6.52E-01
136 singlet -84.763839 7.17 57830 172.921 1.26E-02 -3.34E-02 -2.48E-01 -9.60E-02 2.68E-01
137 singlet -84.763761 7.17 57847 172.870 3.10E-02 1.26E-01 3.99E-01 3.31E-02 4.20E-01
138 singlet -84.763579 7.18 57887 172.751 4.23E-02 3.36E-01 3.56E-01 2.79E-02 4.91E-01
139 singlet -84.763154 7.19 57981 172.473 2.42E-03 4.47E-02 8.90E-02 -6.20E-02 1.17E-01
140 singlet -84.762918 7.20 58032 172.319 4.36E-02 -2.07E-01 4.33E-01 -1.30E-01 4.97E-01
141 singlet -84.762564 7.20 58110 172.088 3.97E-02 -4.03E-01 -2.02E-01 -1.46E-01 4.74E-01
142 singlet -84.762061 7.22 58221 171.762 1.71E-02 -5.68E-03 1.15E-01 2.88E-01 3.10E-01
143 singlet -84.761695 7.23 58301 171.525 4.21E-02 3.26E-01 -3.02E-01 2.00E-01 4.88E-01
144 singlet -84.761460 7.23 58352 171.374 3.52E-02 1.33E-01 -4.12E-01 -1.07E-01 4.46E-01
145 singlet -84.760530 7.26 58557 170.776 9.08E-02 -4.90E-01 5.11E-01 -9.35E-02 7.14E-01
146 singlet -84.760340 7.27 58598 170.655 1.57E-02 -2.89E-01 5.25E-02 -4.88E-02 2.97E-01
147 singlet -84.759963 7.28 58681 170.415 9.45E-03 -1.93E-01 1.05E-01 -6.71E-02 2.30E-01
148 singlet -84.759786 7.28 58720 170.302 9.51E-02 3.14E-01 -6.48E-01 1.19E-01 7.30E-01
149 singlet -84.759728 7.28 58733 170.265 9.30E-03 1.93E-01 -3.73E-02 1.15E-01 2.28E-01
150 singlet -84.759186 7.30 58852 169.921 1.58E-02 2.12E-01 8.21E-02 1.92E-01 2.98E-01
151 singlet -84.758937 7.30 58906 169.763 5.33E-03 -4.70E-02 -1.01E-01 -1.31E-01 1.72E-01
152 singlet -84.758058 7.33 59099 169.209 2.55E-02 3.10E-01 1.22E-01 -1.75E-01 3.77E-01
153 singlet -84.757750 7.34 59167 169.015 9.90E-04 5.45E-03 6.77E-02 2.97E-02 7.42E-02
154 singlet -84.757661 7.34 59186 168.960 8.84E-03 1.00E-01 -1.94E-01 -3.53E-02 2.21E-01
155 singlet -84.757065 7.35 59317 168.587 7.13E-03 1.88E-01 2.92E-02 -5.72E-02 1.99E-01
156 singlet -84.756890 7.36 59356 168.478 4.21E-03 5.30E-02 1.48E-02 -1.42E-01 1.52E-01
157 singlet -84.756761 7.36 59384 168.398 2.50E-02 -2.21E-01 -5.90E-02 -2.93E-01 3.72E-01
158 singlet -84.756284 7.38 59489 168.101 2.17E-02 -1.15E-01 -2.82E-01 -1.65E-01 3.47E-01
159 singlet -84.756211 7.38 59505 168.056 2.76E-02 -1.12E-01 -2.79E-01 2.49E-01 3.91E-01
160 singlet -84.756004 7.38 59550 167.928 1.83E-02 -4.83E-02 -3.02E-01 8.75E-02 3.18E-01
161 singlet -84.755861 7.39 59581 167.839 3.36E-02 4.23E-01 -7.43E-02 -3.78E-02 4.31E-01
162 singlet -84.755850 7.39 59584 167.833 3.32E-03 5.31E-02 -8.40E-02 9.22E-02 1.35E-01
163 singlet -84.755746 7.39 59607 167.768 2.70E-02 6.31E-02 -2.66E-01 2.72E-01 3.86E-01
164 singlet -84.755154 7.41 59736 167.404 1.09E-02 1.98E-01 -1.20E-01 8.09E-02 2.45E-01
165 singlet -84.754935 7.41 59785 167.269 1.09E-02 1.00E-01 -1.85E-01 1.25E-01 2.45E-01
166 singlet -84.754621 7.42 59853 167.076 2.86E-03 -9.84E-02 2.04E-02 7.50E-02 1.25E-01
167 singlet -84.754432 7.43 59895 166.960 8.30E-03 1.49E-01 8.03E-02 1.29E-01 2.13E-01
168 singlet -84.753937 7.44 60004 166.658 4.96E-03 4.57E-02 -1.36E-01 -7.98E-02 1.64E-01
169 singlet -84.753544 7.45 60090 166.419 1.94E-03 -5.80E-02 8.18E-02 2.39E-02 1.03E-01
170 singlet -84.753356 7.46 60131 166.305 4.71E-02 2.97E-01 -3.69E-01 1.82E-01 5.08E-01
171 singlet -84.753013 7.46 60206 166.097 3.13E-02 1.75E-01 -3.45E-01 1.45E-01 4.14E-01
172 singlet -84.752876 7.47 60237 166.014 2.15E-02 -3.74E-02 2.71E-01 -2.06E-01 3.43E-01
173 singlet -84.752537 7.48 60311 165.809 9.71E-04 4.92E-02 4.11E-02 -3.43E-02 7.28E-02
174 singlet -84.752294 7.48 60364 165.662 9.13E-04 -6.27E-02 2.01E-02 2.53E-02 7.05E-02
175 singlet -84.751868 7.50 60458 165.407 3.59E-03 -9.84E-03 -4.82E-02 1.30E-01 1.39E-01
176 singlet -84.751772 7.50 60479 165.349 4.00E-03 9.52E-02 1.12E-01 -8.58E-03 1.47E-01
177 singlet -84.751358 7.51 60570 165.101 4.80E-05 1.26E-03 1.60E-02 -8.70E-04 1.61E-02
178 singlet -84.750948 7.52 60660 164.856 3.73E-03 -7.94E-02 -6.52E-02 9.85E-02 1.42E-01
179 singlet -84.750499 7.53 60758 164.588 9.08E-03 1.31E-03 4.61E-02 -2.17E-01 2.21E-01
180 singlet -84.750251 7.54 60813 164.441 7.25E-03 -1.95E-01 3.05E-02 -8.03E-03 1.98E-01
181 singlet -84.749859 7.55 60899 164.209 2.59E-03 1.02E-01 -1.60E-02 -5.80E-02 1.18E-01
182 singlet -84.749559 7.56 60964 164.032 3.36E-03 9.90E-02 -9.07E-02 -1.19E-02 1.34E-01
183 singlet -84.749379 7.56 61004 163.926 1.72E-03 6.16E-02 5.75E-02 4.69E-02 9.65E-02
184 singlet -84.749017 7.57 61084 163.712 1.61E-02 1.65E-01 -2.44E-01 -1.28E-02 2.95E-01
185 singlet -84.748427 7.59 61213 163.366 8.33E-04 -3.28E-02 -4.58E-02 3.60E-02 6.69E-02
186 singlet -84.748070 7.60 61291 163.157 2.09E-02 2.53E-01 1.72E-01 1.36E-01 3.35E-01
187 singlet -84.747895 7.60 61330 163.055 2.39E-03 2.87E-02 2.76E-02 1.06E-01 1.13E-01
188 singlet -84.747571 7.61 61401 162.866 2.16E-03 -8.82E-02 -6.16E-02 3.98E-03 1.07E-01
189 singlet -84.747056 7.63 61514 162.566 1.89E-03 9.14E-02 -4.10E-02 1.02E-02 1.00E-01
190 singlet -84.746983 7.63 61530 162.524 4.72E-03 2.22E-02 -4.81E-02 1.49E-01 1.58E-01
191 singlet -84.746729 7.64 61586 162.377 8.34E-03 1.88E-01 6.31E-02 -7.03E-02 2.11E-01
192 singlet -84.746581 7.64 61618 162.292 1.94E-03 8.94E-02 4.41E-02 -2.15E-02 1.02E-01
193 singlet -84.746263 7.65 61688 162.108 1.28E-02 -2.58E-01 3.93E-02 1.45E-02 2.61E-01
194 singlet -84.745758 7.66 61799 161.817 1.10E-02 -1.97E-01 -4.51E-02 1.33E-01 2.42E-01
195 singlet -84.745615 7.67 61830 161.735 8.57E-03 -6.19E-03 -2.06E-01 5.32E-02 2.13E-01
196 singlet -84.745117 7.68 61939 161.450 8.71E-03 -2.08E-01 -1.29E-02 -5.18E-02 2.15E-01
197 singlet -84.744506 7.70 62074 161.101 1.22E-02 -2.49E-01 -2.67E-02 4.15E-02 2.54E-01
198 singlet -84.743256 7.73 62348 160.392 2.56E-03 -6.75E-02 -9.26E-02 1.98E-02 1.16E-01
199 singlet -84.743187 7.73 62363 160.353 7.96E-03 3.66E-02 -1.96E-01 4.49E-02 2.05E-01
200 singlet -84.742593 7.75 62493 160.019 9.00E-03 1.67E-01 8.47E-02 1.10E-01 2.17E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.11Osc. strength : 2.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7228 105a -1.1248 40.59
101a -6.7228 106a -0.9363 35.36
101a -6.7228 108a -0.6251 2.21
102a -6.7041 105a -1.1248 14.26
102a -6.7041 106a -0.9363 3.38
103a -6.5884 105a -1.1248 1.03
104a -6.1549 105a -1.1248 1.12

2 singlet∆E (eV): 4.12Osc. strength : 7.95E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7228 105a -1.1248 14.56
101a -6.7228 106a -0.9363 2.83
102a -6.7041 105a -1.1248 42.29
102a -6.7041 106a -0.9363 32.28
102a -6.7041 107a -0.6699 1.05
102a -6.7041 108a -0.6251 1.84
102a -6.7041 110a -0.3441 1.01

3 singlet∆E (eV): 4.29Osc. strength : 4.94E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -6.1549 105a -1.1248 94.96

4 singlet∆E (eV): 4.55Osc. strength : 9.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.5884 105a -1.1248 1.67
104a -6.1549 106a -0.9363 81.7
104a -6.1549 108a -0.6251 11.45

5 singlet∆E (eV): 4.67Osc. strength : 7.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3364 107a -0.6699 1.23
103a -6.5884 107a -0.6699 1.56
104a -6.1549 106a -0.9363 3.16
104a -6.1549 107a -0.6699 82.39
104a -6.1549 108a -0.6251 4.3

6 singlet∆E (eV): 4.71Osc. strength : 6.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -6.1549 106a -0.9363 9.36
104a -6.1549 107a -0.6699 6.6
104a -6.1549 108a -0.6251 75.38

7 singlet∆E (eV): 4.84Osc. strength : 2.72E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3364 105a -1.1248 1.28
102a -6.7041 105a -1.1248 1.21
103a -6.5884 105a -1.1248 88.36
103a -6.5884 106a -0.9363 1.07
104a -6.1549 106a -0.9363 1.15

8 singlet∆E (eV): 4.90Osc. strength : 2.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.2180 109a -0.4611 1.49
100a -7.0059 110a -0.3441 1.5
103a -6.5884 106a -0.9363 4.84
104a -6.1549 109a -0.4611 83.89
104a -6.1549 110a -0.3441 4.25

9 singlet∆E (eV): 4.93Osc. strength : 1.62E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.5884 105a -1.1248 1.15
103a -6.5884 106a -0.9363 75.21
103a -6.5884 108a -0.6251 8.89
104a -6.1549 109a -0.4611 4.37

10 singlet∆E (eV): 5.00Osc. strength : 6.88E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.2180 108a -0.6251 1.04
101a -6.7228 107a -0.6699 1.72
101a -6.7228 108a -0.6251 1.77
102a -6.7041 107a -0.6699 6.68
103a -6.5884 107a -0.6699 60.25
103a -6.5884 108a -0.6251 5.42
103a -6.5884 109a -0.4611 1.21
104a -6.1549 107a -0.6699 1.33
104a -6.1549 108a -0.6251 1.92
104a -6.1549 110a -0.3441 9.95

11 singlet∆E (eV): 5.02Osc. strength : 7.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.7041 107a -0.6699 3.86
103a -6.5884 107a -0.6699 6.55
104a -6.1549 109a -0.4611 4.01
104a -6.1549 110a -0.3441 79.79

12 singlet∆E (eV): 5.05Osc. strength : 2.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7228 107a -0.6699 9.86
101a -6.7228 108a -0.6251 1.59
102a -6.7041 106a -0.9363 2.04
102a -6.7041 107a -0.6699 34.03
102a -6.7041 108a -0.6251 5.04
103a -6.5884 106a -0.9363 3.63
103a -6.5884 107a -0.6699 1.02
103a -6.5884 108a -0.6251 32.06
104a -6.1549 110a -0.3441 1.01

13 singlet∆E (eV): 5.08Osc. strength : 3.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.2180 107a -0.6699 2.67
101a -6.7228 106a -0.9363 1.11
101a -6.7228 108a -0.6251 7.34
102a -6.7041 107a -0.6699 28.26
103a -6.5884 106a -0.9363 4.72
103a -6.5884 107a -0.6699 17.91
103a -6.5884 108a -0.6251 28.56

14 singlet∆E (eV): 5.13Osc. strength : 6.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7228 106a -0.9363 6.64
101a -6.7228 107a -0.6699 5.88
101a -6.7228 108a -0.6251 49.83
101a -6.7228 109a -0.4611 1.83
102a -6.7041 106a -0.9363 1.58
102a -6.7041 108a -0.6251 14.49
103a -6.5884 106a -0.9363 1.25
103a -6.5884 108a -0.6251 10.63

15 singlet∆E (eV): 5.15Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4069 109a -0.4611 2.89
99a -7.2180 105a -1.1248 1.08
99a -7.2180 109a -0.4611 1.45
100a -7.0059 105a -1.1248 65.99
100a -7.0059 106a -0.9363 7.09
100a -7.0059 110a -0.3441 2.99
102a -6.7041 105a -1.1248 4.66
102a -6.7041 106a -0.9363 2.35
104a -6.1549 109a -0.4611 1.14

16 singlet∆E (eV): 5.23Osc. strength : 9.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.7041 105a -1.1248 1.15
102a -6.7041 106a -0.9363 1.96
103a -6.5884 112a 0.0881 4.1
104a -6.1549 111a -0.1312 85.71

17 singlet∆E (eV): 5.23Osc. strength : 7.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4069 109a -0.4611 1.47
100a -7.0059 105a -1.1248 1.41
100a -7.0059 106a -0.9363 6.4
100a -7.0059 110a -0.3441 1.49
101a -6.7228 105a -1.1248 5.16
101a -6.7228 106a -0.9363 8.03
102a -6.7041 105a -1.1248 23.71
102a -6.7041 106a -0.9363 41.51
104a -6.1549 111a -0.1312 3.83

18 singlet∆E (eV): 5.25Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7228 105a -1.1248 34.28
101a -6.7228 106a -0.9363 41.25
101a -6.7228 107a -0.6699 1.94
101a -6.7228 108a -0.6251 5.39
102a -6.7041 105a -1.1248 6.69
102a -6.7041 106a -0.9363 7.1
102a -6.7041 108a -0.6251 1.32

19 singlet∆E (eV): 5.31Osc. strength : 2.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4069 107a -0.6699 1.2
97a -7.4069 109a -0.4611 8.21
97a -7.4069 110a -0.3441 1.64
98a -7.3364 106a -0.9363 1.49
98a -7.3364 110a -0.3441 1.05
99a -7.2180 107a -0.6699 1.62
99a -7.2180 109a -0.4611 3.66
100a -7.0059 105a -1.1248 23.42
100a -7.0059 106a -0.9363 10.18
100a -7.0059 107a -0.6699 5.81

20 singlet∆E (eV): 5.36Osc. strength : 2.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3364 109a -0.4611 2.82
99a -7.2180 105a -1.1248 2.45
100a -7.0059 107a -0.6699 1.37
102a -6.7041 109a -0.4611 1.02
103a -6.5884 108a -0.6251 1.86
103a -6.5884 109a -0.4611 77.21
103a -6.5884 110a -0.3441 4.86
104a -6.1549 112a 0.0881 1.58

21 singlet∆E (eV): 5.39Osc. strength : 2.65E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3364 106a -0.9363 5.87
99a -7.2180 105a -1.1248 65.96
99a -7.2180 106a -0.9363 4.29
100a -7.0059 106a -0.9363 3.47
100a -7.0059 107a -0.6699 1.42
103a -6.5884 109a -0.4611 4.39
103a -6.5884 110a -0.3441 3.53

22 singlet∆E (eV): 5.41Osc. strength : 2.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3364 105a -1.1248 1.59
99a -7.2180 105a -1.1248 7.31
100a -7.0059 106a -0.9363 9.23
103a -6.5884 109a -0.4611 2.6
103a -6.5884 110a -0.3441 14.11
103a -6.5884 111a -0.1312 13.06
104a -6.1549 112a 0.0881 41.88

23 singlet∆E (eV): 5.43Osc. strength : 2.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4806 107a -0.6699 1.74
95a -8.4057 107a -0.6699 2.25
97a -7.4069 107a -0.6699 1.75
98a -7.3364 105a -1.1248 2.73
99a -7.2180 107a -0.6699 4.53
100a -7.0059 105a -1.1248 1.95
100a -7.0059 106a -0.9363 15.49
100a -7.0059 107a -0.6699 56.17
100a -7.0059 109a -0.4611 2.41

24 singlet∆E (eV): 5.43Osc. strength : 3.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4069 106a -0.9363 2.41
97a -7.4069 109a -0.4611 2.4
98a -7.3364 105a -1.1248 1.12
99a -7.2180 105a -1.1248 2.39
99a -7.2180 109a -0.4611 1.91
100a -7.0059 106a -0.9363 29.24
100a -7.0059 107a -0.6699 6.09
100a -7.0059 108a -0.6251 1.2
100a -7.0059 109a -0.4611 3.65
100a -7.0059 110a -0.3441 9.98

25 singlet∆E (eV): 5.49Osc. strength : 7.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4069 105a -1.1248 1.75
98a -7.3364 105a -1.1248 47.11
98a -7.3364 106a -0.9363 2.47
99a -7.2180 105a -1.1248 2.05
99a -7.2180 106a -0.9363 14
100a -7.0059 107a -0.6699 1.04
101a -6.7228 107a -0.6699 1.19
102a -6.7041 108a -0.6251 1.01
103a -6.5884 110a -0.3441 16.3
104a -6.1549 112a 0.0881 1.38

26 singlet∆E (eV): 5.51Osc. strength : 9.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4069 105a -1.1248 1.5
97a -7.4069 108a -0.6251 1.01
97a -7.4069 110a -0.3441 1.15
98a -7.3364 105a -1.1248 7.98
99a -7.2180 106a -0.9363 4.91
100a -7.0059 106a -0.9363 5.84
100a -7.0059 109a -0.4611 1.07
100a -7.0059 110a -0.3441 7.02
101a -6.7228 108a -0.6251 1.46
102a -6.7041 107a -0.6699 1.16

27 singlet∆E (eV): 5.54Osc. strength : 8.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3364 105a -1.1248 2.57
100a -7.0059 106a -0.9363 4.41
100a -7.0059 108a -0.6251 9.36
101a -6.7228 107a -0.6699 6.69
101a -6.7228 108a -0.6251 9.52
102a -6.7041 107a -0.6699 2.42
102a -6.7041 108a -0.6251 52.58
102a -6.7041 111a -0.1312 1.46
103a -6.5884 110a -0.3441 1.06

28 singlet∆E (eV): 5.55Osc. strength : 2.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3364 105a -1.1248 2.36
100a -7.0059 107a -0.6699 1.02
101a -6.7228 107a -0.6699 67.06
101a -6.7228 108a -0.6251 11.69
102a -6.7041 107a -0.6699 13.41

29 singlet∆E (eV): 5.58Osc. strength : 3.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4069 105a -1.1248 65.9
97a -7.4069 106a -0.9363 1.21
98a -7.3364 105a -1.1248 8.91
98a -7.3364 106a -0.9363 2
99a -7.2180 105a -1.1248 3.57
99a -7.2180 106a -0.9363 8.82
100a -7.0059 105a -1.1248 1.39
100a -7.0059 106a -0.9363 1.24

30 singlet∆E (eV): 5.63Osc. strength : 3.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3364 105a -1.1248 1.33
100a -7.0059 106a -0.9363 1.1
100a -7.0059 108a -0.6251 19.45
101a -6.7228 109a -0.4611 1.38
101a -6.7228 111a -0.1312 1.91
101a -6.7228 112a 0.0881 4.97
102a -6.7041 109a -0.4611 10.33
102a -6.7041 110a -0.3441 5.43
102a -6.7041 111a -0.1312 26.62
102a -6.7041 112a 0.0881 12.94

31 singlet∆E (eV): 5.65Osc. strength : 6.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7228 110a -0.3441 6.43
101a -6.7228 111a -0.1312 40.59
101a -6.7228 112a 0.0881 19.68
101a -6.7228 113a 0.2381 6.47
101a -6.7228 116a 0.6563 1.74
102a -6.7041 111a -0.1312 4.36
102a -6.7041 112a 0.0881 6.09
102a -6.7041 113a 0.2381 1.26
103a -6.5884 111a -0.1312 2.43
103a -6.5884 112a 0.0881 1.22

32 singlet∆E (eV): 5.66Osc. strength : 4.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4069 105a -1.1248 7.95
98a -7.3364 105a -1.1248 2.33
99a -7.2180 105a -1.1248 1.18
99a -7.2180 106a -0.9363 19.83
99a -7.2180 108a -0.6251 2.94
100a -7.0059 106a -0.9363 1.08
100a -7.0059 107a -0.6699 4.49
100a -7.0059 108a -0.6251 26.14
101a -6.7228 108a -0.6251 1.41
101a -6.7228 112a 0.0881 1.18

33 singlet∆E (eV): 5.67Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4069 105a -1.1248 12.62
98a -7.3364 105a -1.1248 5.45
99a -7.2180 106a -0.9363 32.72
99a -7.2180 107a -0.6699 1.53
100a -7.0059 108a -0.6251 25.05
100a -7.0059 110a -0.3441 1.09
101a -6.7228 111a -0.1312 2.5
102a -6.7041 108a -0.6251 4.91
102a -6.7041 111a -0.1312 1.09
102a -6.7041 112a 0.0881 2.1

34 singlet∆E (eV): 5.74Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3364 105a -1.1248 6.4
98a -7.3364 106a -0.9363 46
99a -7.2180 105a -1.1248 3.72
99a -7.2180 107a -0.6699 3.73
103a -6.5884 111a -0.1312 4.19
104a -6.1549 112a 0.0881 4.63
104a -6.1549 113a 0.2381 7.09
104a -6.1549 114a 0.3546 13.44

35 singlet∆E (eV): 5.75Osc. strength : 3.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4069 107a -0.6699 1.85
98a -7.3364 105a -1.1248 1.74
98a -7.3364 106a -0.9363 13.38
99a -7.2180 106a -0.9363 3.46
99a -7.2180 107a -0.6699 4.63
102a -6.7041 109a -0.4611 8.48
103a -6.5884 111a -0.1312 9.28
104a -6.1549 112a 0.0881 7.07
104a -6.1549 113a 0.2381 26
104a -6.1549 114a 0.3546 12.58

36 singlet∆E (eV): 5.75Osc. strength : 8.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4069 107a -0.6699 2.35
98a -7.3364 106a -0.9363 6.15
99a -7.2180 107a -0.6699 1.92
99a -7.2180 108a -0.6251 2.18
101a -6.7228 109a -0.4611 1.92
102a -6.7041 107a -0.6699 1.75
102a -6.7041 109a -0.4611 57.02
102a -6.7041 111a -0.1312 4.99
102a -6.7041 112a 0.0881 1.91
104a -6.1549 113a 0.2381 6.24

37 singlet∆E (eV): 5.77Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4806 107a -0.6699 1.93
95a -8.4057 107a -0.6699 3.09
97a -7.4069 105a -1.1248 2.21
97a -7.4069 106a -0.9363 5.48
97a -7.4069 107a -0.6699 20.4
98a -7.3364 106a -0.9363 3.1
99a -7.2180 106a -0.9363 1.24
99a -7.2180 107a -0.6699 17.02
99a -7.2180 108a -0.6251 12.06
100a -7.0059 107a -0.6699 7.42

38 singlet∆E (eV): 5.78Osc. strength : 2.11E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3364 106a -0.9363 1.04
99a -7.2180 107a -0.6699 1.33
101a -6.7228 108a -0.6251 1.75
101a -6.7228 109a -0.4611 88.9

39 singlet∆E (eV): 5.80Osc. strength : 1.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.4057 105a -1.1248 1.36
97a -7.4069 106a -0.9363 59.38
97a -7.4069 109a -0.4611 2
98a -7.3364 106a -0.9363 4
99a -7.2180 107a -0.6699 1.06
100a -7.0059 106a -0.9363 1.16
100a -7.0059 110a -0.3441 3.13
102a -6.7041 109a -0.4611 1.87
102a -6.7041 110a -0.3441 2.71
102a -6.7041 111a -0.1312 1.26

40 singlet∆E (eV): 5.81Osc. strength : 4.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4069 106a -0.9363 4.89
97a -7.4069 107a -0.6699 1.6
98a -7.3364 107a -0.6699 12.51
98a -7.3364 108a -0.6251 1.19
99a -7.2180 107a -0.6699 4.01
99a -7.2180 108a -0.6251 18.1
99a -7.2180 109a -0.4611 1.2
100a -7.0059 107a -0.6699 1.4
102a -6.7041 110a -0.3441 4.07
103a -6.5884 111a -0.1312 9.31

41 singlet∆E (eV): 5.81Osc. strength : 2.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.3179 108a -0.6251 2.26
97a -7.4069 106a -0.9363 6.91
97a -7.4069 107a -0.6699 1.74
98a -7.3364 106a -0.9363 1.52
98a -7.3364 107a -0.6699 10.04
99a -7.2180 107a -0.6699 3.68
99a -7.2180 108a -0.6251 17.87
99a -7.2180 111a -0.1312 1.57
103a -6.5884 112a 0.0881 6.87
104a -6.1549 111a -0.1312 1.29

42 singlet∆E (eV): 5.83Osc. strength : 4.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.2180 108a -0.6251 5.85
102a -6.7041 110a -0.3441 1.78
103a -6.5884 111a -0.1312 35.21
104a -6.1549 112a 0.0881 9.78
104a -6.1549 113a 0.2381 33.07
104a -6.1549 115a 0.5844 2.01

43 singlet∆E (eV): 5.85Osc. strength : 7.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.3179 108a -0.6251 2.49
97a -7.4069 106a -0.9363 3.26
97a -7.4069 108a -0.6251 1.38
97a -7.4069 110a -0.3441 1.31
98a -7.3364 106a -0.9363 1.18
99a -7.2180 107a -0.6699 1.11
99a -7.2180 108a -0.6251 1.68
100a -7.0059 108a -0.6251 1.53
100a -7.0059 109a -0.4611 2.85
101a -6.7228 110a -0.3441 1.96

44 singlet∆E (eV): 5.89Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.3179 105a -1.1248 3.43
96a -8.3179 107a -0.6699 1.44
96a -8.3179 108a -0.6251 13.38
97a -7.4069 108a -0.6251 4.09
98a -7.3364 107a -0.6699 10.06
101a -6.7228 110a -0.3441 50.5
101a -6.7228 111a -0.1312 3.17

45 singlet∆E (eV): 5.89Osc. strength : 2.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.3179 105a -1.1248 2.15
96a -8.3179 107a -0.6699 1.21
96a -8.3179 108a -0.6251 9.5
97a -7.4069 108a -0.6251 4.96
98a -7.3364 107a -0.6699 20.34
99a -7.2180 107a -0.6699 1.63
99a -7.2180 108a -0.6251 2.09
100a -7.0059 108a -0.6251 1.17
101a -6.7228 110a -0.3441 33.87
101a -6.7228 111a -0.1312 1.97

46 singlet∆E (eV): 5.93Osc. strength : 1.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.3179 108a -0.6251 2.41
97a -7.4069 107a -0.6699 1.75
99a -7.2180 107a -0.6699 1.77
99a -7.2180 111a -0.1312 4.27
100a -7.0059 111a -0.1312 1.17
103a -6.5884 111a -0.1312 1.37
103a -6.5884 112a 0.0881 38.59
103a -6.5884 113a 0.2381 1.48
104a -6.1549 111a -0.1312 1.02
104a -6.1549 113a 0.2381 6.07

47 singlet∆E (eV): 5.94Osc. strength : 1.24E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5451 105a -1.1248 3.81
94a -8.4806 106a -0.9363 1.56
94a -8.4806 107a -0.6699 1.37
95a -8.4057 106a -0.9363 1.11
95a -8.4057 107a -0.6699 1.64
96a -8.3179 105a -1.1248 3.74
96a -8.3179 108a -0.6251 8.87
97a -7.4069 106a -0.9363 1.58
97a -7.4069 107a -0.6699 16.85
98a -7.3364 107a -0.6699 4.28

48 singlet∆E (eV): 5.96Osc. strength : 3.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5451 105a -1.1248 1.37
95a -8.4057 107a -0.6699 2.08
96a -8.3179 105a -1.1248 2.62
96a -8.3179 108a -0.6251 5.47
97a -7.4069 107a -0.6699 21.37
98a -7.3364 107a -0.6699 18.09
98a -7.3364 108a -0.6251 13.47
99a -7.2180 107a -0.6699 13.17
99a -7.2180 108a -0.6251 9.67
103a -6.5884 107a -0.6699 1.67

49 singlet∆E (eV): 5.98Osc. strength : 5.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.3179 108a -0.6251 1.1
97a -7.4069 109a -0.4611 2.08
97a -7.4069 110a -0.3441 5.87
98a -7.3364 110a -0.3441 1.75
99a -7.2180 109a -0.4611 2.43
99a -7.2180 110a -0.3441 5.91
100a -7.0059 109a -0.4611 54.86
100a -7.0059 110a -0.3441 8.77
102a -6.7041 110a -0.3441 2.77

50 singlet∆E (eV): 6.02Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4069 108a -0.6251 17.69
98a -7.3364 106a -0.9363 1.02
98a -7.3364 107a -0.6699 4.51
98a -7.3364 108a -0.6251 20.38
99a -7.2180 108a -0.6251 4.02
103a -6.5884 114a 0.3546 1.79
104a -6.1549 115a 0.5844 33.9
104a -6.1549 116a 0.6563 1.49
104a -6.1549 118a 0.7679 1.27

51 singlet∆E (eV): 6.02Osc. strength : 2.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4069 108a -0.6251 13.8
98a -7.3364 107a -0.6699 2.98
98a -7.3364 108a -0.6251 19.13
99a -7.2180 108a -0.6251 4.02
103a -6.5884 114a 0.3546 1.53
103a -6.5884 115a 0.5844 1.02
104a -6.1549 115a 0.5844 39.25
104a -6.1549 116a 0.6563 2.73

52 singlet∆E (eV): 6.06Osc. strength : 3.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5451 105a -1.1248 2.44
95a -8.4057 106a -0.9363 1.3
96a -8.3179 105a -1.1248 2.41
96a -8.3179 107a -0.6699 1.51
96a -8.3179 108a -0.6251 15.6
97a -7.4069 107a -0.6699 1.56
97a -7.4069 108a -0.6251 38.24
97a -7.4069 109a -0.4611 1.1
98a -7.3364 108a -0.6251 21.67
99a -7.2180 108a -0.6251 4.22

53 singlet∆E (eV): 6.08Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.0059 111a -0.1312 1.39
103a -6.5884 112a 0.0881 16.76
103a -6.5884 113a 0.2381 13.6
103a -6.5884 114a 0.3546 13.91
104a -6.1549 115a 0.5844 5.67
104a -6.1549 116a 0.6563 32.33
104a -6.1549 117a 0.7564 3.19
104a -6.1549 118a 0.7679 1.9

54 singlet∆E (eV): 6.14Osc. strength : 7.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.2180 109a -0.4611 3.47
100a -7.0059 110a -0.3441 2.03
100a -7.0059 111a -0.1312 52.98
100a -7.0059 113a 0.2381 10.41
100a -7.0059 114a 0.3546 1.91
102a -6.7041 111a -0.1312 4.89
102a -6.7041 112a 0.0881 2.78
103a -6.5884 113a 0.2381 2.02
103a -6.5884 114a 0.3546 3.33
104a -6.1549 116a 0.6563 2.96

55 singlet∆E (eV): 6.17Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.3179 105a -1.1248 6.63
96a -8.3179 106a -0.9363 3.94
97a -7.4069 109a -0.4611 1.52
97a -7.4069 110a -0.3441 1.01
97a -7.4069 111a -0.1312 1.31
98a -7.3364 109a -0.4611 9.04
98a -7.3364 111a -0.1312 5.63
99a -7.2180 109a -0.4611 12.24
99a -7.2180 111a -0.1312 2.31
99a -7.2180 112a 0.0881 3.08

56 singlet∆E (eV): 6.17Osc. strength : 2.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.3179 105a -1.1248 21.28
96a -8.3179 106a -0.9363 14.92
96a -8.3179 107a -0.6699 1.04
96a -8.3179 108a -0.6251 4.62
97a -7.4069 109a -0.4611 3.21
98a -7.3364 109a -0.4611 1.57
98a -7.3364 111a -0.1312 1.88
99a -7.2180 109a -0.4611 11.15
99a -7.2180 110a -0.3441 3.32
99a -7.2180 111a -0.1312 1.3

57 singlet∆E (eV): 6.19Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.3179 105a -1.1248 15.89
96a -8.3179 106a -0.9363 11.22
96a -8.3179 108a -0.6251 4.17
97a -7.4069 109a -0.4611 12.36
99a -7.2180 109a -0.4611 40.61
100a -7.0059 110a -0.3441 1

58 singlet∆E (eV): 6.21Osc. strength : 2.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.4057 107a -0.6699 1.26
96a -8.3179 105a -1.1248 1.11
97a -7.4069 107a -0.6699 1.02
97a -7.4069 109a -0.4611 6.14
98a -7.3364 109a -0.4611 58.96
99a -7.2180 109a -0.4611 1.2
99a -7.2180 110a -0.3441 4.18
103a -6.5884 109a -0.4611 3.41
104a -6.1549 116a 0.6563 1.33
104a -6.1549 117a 0.7564 1.06

59 singlet∆E (eV): 6.22Osc. strength : 2.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.3179 105a -1.1248 1.3
98a -7.3364 109a -0.4611 6.94
99a -7.2180 110a -0.3441 1.68
100a -7.0059 111a -0.1312 2.13
100a -7.0059 112a 0.0881 13.23
100a -7.0059 113a 0.2381 3.37
100a -7.0059 115a 0.5844 6.04
100a -7.0059 118a 0.7679 1.11
101a -6.7228 111a -0.1312 3.27
102a -6.7041 111a -0.1312 1.28

60 singlet∆E (eV): 6.23Osc. strength : 2.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4806 105a -1.1248 1.41
94a -8.4806 107a -0.6699 3.3
95a -8.4057 105a -1.1248 1.96
95a -8.4057 107a -0.6699 5.44
97a -7.4069 107a -0.6699 3.4
100a -7.0059 111a -0.1312 1.03
100a -7.0059 112a 0.0881 7.56
100a -7.0059 113a 0.2381 3.33
100a -7.0059 115a 0.5844 3
101a -6.7228 112a 0.0881 1.81

61 singlet∆E (eV): 6.23Osc. strength : 6.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4806 105a -1.1248 3.73
94a -8.4806 107a -0.6699 13.98
94a -8.4806 108a -0.6251 1.52
95a -8.4057 105a -1.1248 4.19
95a -8.4057 107a -0.6699 21.16
95a -8.4057 108a -0.6251 2.4
97a -7.4069 107a -0.6699 12.31
97a -7.4069 108a -0.6251 2.1
97a -7.4069 109a -0.4611 2.11
99a -7.2180 109a -0.4611 1.17

62 singlet∆E (eV): 6.24Osc. strength : 3.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3364 109a -0.4611 1.62
99a -7.2180 110a -0.3441 1.91
100a -7.0059 111a -0.1312 1.94
100a -7.0059 112a 0.0881 1.91
100a -7.0059 113a 0.2381 2.78
101a -6.7228 111a -0.1312 5.2
101a -6.7228 112a 0.0881 27.91
101a -6.7228 113a 0.2381 2.01
101a -6.7228 119a 0.8958 1.03
102a -6.7041 111a -0.1312 24.42

63 singlet∆E (eV): 6.25Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.0059 111a -0.1312 1.38
100a -7.0059 112a 0.0881 1.42
100a -7.0059 113a 0.2381 2.1
101a -6.7228 111a -0.1312 26.68
101a -6.7228 112a 0.0881 4.43
101a -6.7228 116a 0.6563 4.57
101a -6.7228 118a 0.7679 1.95
102a -6.7041 111a -0.1312 3.41
102a -6.7041 112a 0.0881 25.62
102a -6.7041 113a 0.2381 1.36

64 singlet∆E (eV): 6.27Osc. strength : 6.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4069 109a -0.4611 1.26
97a -7.4069 110a -0.3441 7.96
98a -7.3364 109a -0.4611 3.12
98a -7.3364 110a -0.3441 8.51
99a -7.2180 110a -0.3441 50.41
100a -7.0059 110a -0.3441 3.94
101a -6.7228 111a -0.1312 1.26
101a -6.7228 112a 0.0881 2.95
103a -6.5884 113a 0.2381 2.73
103a -6.5884 114a 0.3546 2.4

65 singlet∆E (eV): 6.27Osc. strength : 2.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4069 110a -0.3441 1.32
99a -7.2180 110a -0.3441 2.62
99a -7.2180 111a -0.1312 1.62
100a -7.0059 111a -0.1312 2.11
100a -7.0059 112a 0.0881 1.12
100a -7.0059 113a 0.2381 2.13
101a -6.7228 111a -0.1312 1.43
102a -6.7041 112a 0.0881 1.82
103a -6.5884 113a 0.2381 9.42
103a -6.5884 114a 0.3546 3.15

66 singlet∆E (eV): 6.30Osc. strength : 2.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.4057 105a -1.1248 1.33
97a -7.4069 110a -0.3441 6.98
98a -7.3364 110a -0.3441 44.44
98a -7.3364 111a -0.1312 4.85
99a -7.2180 110a -0.3441 3.93
99a -7.2180 112a 0.0881 2.45
103a -6.5884 110a -0.3441 2.82
103a -6.5884 113a 0.2381 6.56
104a -6.1549 117a 0.7564 4.74
104a -6.1549 120a 0.9970 1.22

67 singlet∆E (eV): 6.32Osc. strength : 2.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3364 110a -0.3441 6.4
98a -7.3364 111a -0.1312 2.02
98a -7.3364 112a 0.0881 2.92
99a -7.2180 110a -0.3441 2.93
99a -7.2180 111a -0.1312 17.14
100a -7.0059 110a -0.3441 1.06
100a -7.0059 112a 0.0881 1.02
100a -7.0059 113a 0.2381 1.55
101a -6.7228 116a 0.6563 1.24
103a -6.5884 112a 0.0881 2.59

68 singlet∆E (eV): 6.33Osc. strength : 2.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.4057 105a -1.1248 3.13
95a -8.4057 106a -0.9363 1
98a -7.3364 110a -0.3441 3.19
102a -6.7041 112a 0.0881 3.34
102a -6.7041 113a 0.2381 2.69
102a -6.7041 114a 0.3546 4.17
102a -6.7041 116a 0.6563 1.01
103a -6.5884 112a 0.0881 2.39
103a -6.5884 114a 0.3546 5.01
103a -6.5884 119a 0.8958 3.51

69 singlet∆E (eV): 6.34Osc. strength : 2.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4806 105a -1.1248 6.48
94a -8.4806 106a -0.9363 5.03
94a -8.4806 107a -0.6699 2.2
95a -8.4057 105a -1.1248 19.88
95a -8.4057 106a -0.9363 5.21
95a -8.4057 107a -0.6699 4.16
97a -7.4069 111a -0.1312 1.51
98a -7.3364 110a -0.3441 1.3
98a -7.3364 111a -0.1312 4.77
99a -7.2180 110a -0.3441 1.66

70 singlet∆E (eV): 6.35Osc. strength : 1.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4806 105a -1.1248 1.47
95a -8.4057 105a -1.1248 5.15
95a -8.4057 106a -0.9363 2.46
95a -8.4057 107a -0.6699 1.02
98a -7.3364 111a -0.1312 1.13
99a -7.2180 111a -0.1312 1.72
101a -6.7228 112a 0.0881 1.58
101a -6.7228 114a 0.3546 1.01
101a -6.7228 116a 0.6563 2.18
102a -6.7041 112a 0.0881 5.6

71 singlet∆E (eV): 6.36Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4069 110a -0.3441 1.09
98a -7.3364 110a -0.3441 1.09
98a -7.3364 112a 0.0881 2.82
99a -7.2180 111a -0.1312 11.69
100a -7.0059 112a 0.0881 2.45
101a -6.7228 112a 0.0881 1.14
101a -6.7228 113a 0.2381 1.69
101a -6.7228 114a 0.3546 3.13
101a -6.7228 119a 0.8958 2.15
102a -6.7041 112a 0.0881 3.7

72 singlet∆E (eV): 6.36Osc. strength : 8.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4806 105a -1.1248 6.96
94a -8.4806 106a -0.9363 1.83
94a -8.4806 107a -0.6699 1.06
95a -8.4057 105a -1.1248 7.15
95a -8.4057 106a -0.9363 4.59
95a -8.4057 107a -0.6699 1.53
97a -7.4069 110a -0.3441 2.96
98a -7.3364 110a -0.3441 9.42
98a -7.3364 111a -0.1312 9.57
99a -7.2180 111a -0.1312 3.49

73 singlet∆E (eV): 6.37Osc. strength : 2.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3364 110a -0.3441 2.04
98a -7.3364 111a -0.1312 8.82
98a -7.3364 112a 0.0881 1.3
99a -7.2180 112a 0.0881 1.35
101a -6.7228 112a 0.0881 11.84
101a -6.7228 113a 0.2381 8.79
101a -6.7228 114a 0.3546 6.07
101a -6.7228 116a 0.6563 9.2
101a -6.7228 117a 0.7564 2
101a -6.7228 119a 0.8958 6.63

74 singlet∆E (eV): 6.40Osc. strength : 9.77E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4806 105a -1.1248 1.15
95a -8.4057 105a -1.1248 1.54
98a -7.3364 110a -0.3441 1.6
98a -7.3364 111a -0.1312 5.76
98a -7.3364 112a 0.0881 2.4
99a -7.2180 111a -0.1312 3.69
101a -6.7228 114a 0.3546 1.33
102a -6.7041 119a 0.8958 1.34
103a -6.5884 113a 0.2381 2.91
103a -6.5884 114a 0.3546 19.6

75 singlet∆E (eV): 6.42Osc. strength : 1.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7228 113a 0.2381 4.04
101a -6.7228 114a 0.3546 1.06
101a -6.7228 115a 0.5844 2.21
101a -6.7228 118a 0.7679 1.12
101a -6.7228 119a 0.8958 2.88
101a -6.7228 121a 1.0293 1.23
102a -6.7041 113a 0.2381 29.9
102a -6.7041 114a 0.3546 2.31
102a -6.7041 115a 0.5844 12.29
102a -6.7041 118a 0.7679 5.08

76 singlet∆E (eV): 6.44Osc. strength : 9.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4806 105a -1.1248 1.13
99a -7.2180 111a -0.1312 4.78
101a -6.7228 113a 0.2381 2.3
101a -6.7228 114a 0.3546 4.61
101a -6.7228 117a 0.7564 1.4
101a -6.7228 120a 0.9970 2.52
103a -6.5884 114a 0.3546 4.98
103a -6.5884 115a 0.5844 11.1
104a -6.1549 120a 0.9970 1.27
104a -6.1549 121a 1.0293 6.09

77 singlet∆E (eV): 6.45Osc. strength : 4.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4806 105a -1.1248 3.72
95a -8.4057 105a -1.1248 3
99a -7.2180 111a -0.1312 2.25
101a -6.7228 111a -0.1312 1.27
101a -6.7228 113a 0.2381 8.14
101a -6.7228 114a 0.3546 13.73
101a -6.7228 117a 0.7564 5.49
101a -6.7228 118a 0.7679 4.05
101a -6.7228 119a 0.8958 3.67
101a -6.7228 120a 0.9970 13.99

78 singlet∆E (eV): 6.45Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5451 106a -0.9363 6.57
94a -8.4806 105a -1.1248 29.96
95a -8.4057 105a -1.1248 16.95
95a -8.4057 106a -0.9363 1.15
97a -7.4069 110a -0.3441 1.82
98a -7.3364 107a -0.6699 1.01
99a -7.2180 111a -0.1312 1.75
101a -6.7228 112a 0.0881 1.69
101a -6.7228 114a 0.3546 2.9
102a -6.7041 114a 0.3546 4.02

79 singlet∆E (eV): 6.48Osc. strength : 2.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4806 105a -1.1248 1.25
97a -7.4069 111a -0.1312 3.53
97a -7.4069 113a 0.2381 1.17
98a -7.3364 111a -0.1312 8.17
99a -7.2180 113a 0.2381 1.71
101a -6.7228 113a 0.2381 5.82
103a -6.5884 115a 0.5844 3.03
103a -6.5884 116a 0.6563 4.93
103a -6.5884 118a 0.7679 3.11
103a -6.5884 119a 0.8958 1.57

80 singlet∆E (eV): 6.49Osc. strength : 2.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4806 105a -1.1248 3.54
95a -8.4057 105a -1.1248 3.55
97a -7.4069 110a -0.3441 2.31
97a -7.4069 111a -0.1312 25.17
97a -7.4069 112a 0.0881 2.25
97a -7.4069 113a 0.2381 5.8
98a -7.3364 111a -0.1312 1.71
98a -7.3364 113a 0.2381 1.87
99a -7.2180 111a -0.1312 2.52
99a -7.2180 113a 0.2381 4.82

81 singlet∆E (eV): 6.50Osc. strength : 9.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4069 111a -0.1312 2.69
99a -7.2180 111a -0.1312 2.96
100a -7.0059 111a -0.1312 6.3
100a -7.0059 112a 0.0881 4.95
100a -7.0059 113a 0.2381 10.91
100a -7.0059 114a 0.3546 2.37
101a -6.7228 119a 0.8958 1.22
102a -6.7041 111a -0.1312 1.62
102a -6.7041 113a 0.2381 16.17
102a -6.7041 114a 0.3546 24.42

82 singlet∆E (eV): 6.51Osc. strength : 6.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.0059 113a 0.2381 1.08
101a -6.7228 111a -0.1312 1.42
101a -6.7228 112a 0.0881 2.65
101a -6.7228 113a 0.2381 30.47
101a -6.7228 114a 0.3546 29.93
101a -6.7228 116a 0.6563 1.72
101a -6.7228 117a 0.7564 4.38
101a -6.7228 118a 0.7679 1.99
101a -6.7228 120a 0.9970 1.51
101a -6.7228 123a 1.2545 1.1

83 singlet∆E (eV): 6.55Osc. strength : 2.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5451 105a -1.1248 1.52
99a -7.2180 113a 0.2381 2.96
100a -7.0059 111a -0.1312 2.06
100a -7.0059 112a 0.0881 7.73
100a -7.0059 113a 0.2381 10.01
100a -7.0059 114a 0.3546 3.89
102a -6.7041 113a 0.2381 1.02
102a -6.7041 114a 0.3546 1.05
102a -6.7041 115a 0.5844 1.59
103a -6.5884 115a 0.5844 26.88

84 singlet∆E (eV): 6.57Osc. strength : 4.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4069 111a -0.1312 8.08
97a -7.4069 112a 0.0881 2.71
97a -7.4069 113a 0.2381 2.94
98a -7.3364 113a 0.2381 1.35
99a -7.2180 113a 0.2381 2.71
100a -7.0059 111a -0.1312 3.05
100a -7.0059 112a 0.0881 4.86
100a -7.0059 113a 0.2381 18.6
101a -6.7228 114a 0.3546 1.41
102a -6.7041 114a 0.3546 2.1

85 singlet∆E (eV): 6.60Osc. strength : 2.72E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.4057 106a -0.9363 1.38
95a -8.4057 109a -0.4611 1.07
95a -8.4057 110a -0.3441 1.15
96a -8.3179 106a -0.9363 1.12
97a -7.4069 109a -0.4611 14.2
98a -7.3364 109a -0.4611 1.02
98a -7.3364 110a -0.3441 1.67
99a -7.2180 109a -0.4611 2.26
99a -7.2180 112a 0.0881 2.25
100a -7.0059 110a -0.3441 7.84

86 singlet∆E (eV): 6.61Osc. strength : 1.86E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5451 105a -1.1248 1.1
95a -8.4057 105a -1.1248 1.04
95a -8.4057 106a -0.9363 4.57
95a -8.4057 108a -0.6251 1.15
96a -8.3179 105a -1.1248 1.72
96a -8.3179 106a -0.9363 4.17
97a -7.4069 109a -0.4611 8.15
97a -7.4069 110a -0.3441 1.64
97a -7.4069 111a -0.1312 2.15
98a -7.3364 110a -0.3441 1

87 singlet∆E (eV): 6.62Osc. strength : 2.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5451 105a -1.1248 1.14
95a -8.4057 106a -0.9363 1.17
96a -8.3179 105a -1.1248 11.33
96a -8.3179 106a -0.9363 26.49
96a -8.3179 107a -0.6699 4.35
97a -7.4069 111a -0.1312 2.86
97a -7.4069 112a 0.0881 2.48
97a -7.4069 113a 0.2381 1.04
97a -7.4069 115a 0.5844 1.58
98a -7.3364 111a -0.1312 3.32

88 singlet∆E (eV): 6.63Osc. strength : 4.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.4057 105a -1.1248 1.53
96a -8.3179 105a -1.1248 12.82
96a -8.3179 106a -0.9363 25.85
96a -8.3179 107a -0.6699 3.87
97a -7.4069 109a -0.4611 3.46
97a -7.4069 111a -0.1312 1.45
97a -7.4069 112a 0.0881 2.06
98a -7.3364 111a -0.1312 2.38
99a -7.2180 112a 0.0881 3
100a -7.0059 110a -0.3441 1.04

89 singlet∆E (eV): 6.66Osc. strength : 4.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4069 110a -0.3441 4.21
97a -7.4069 111a -0.1312 1.42
97a -7.4069 112a 0.0881 3.02
97a -7.4069 115a 0.5844 1.57
98a -7.3364 112a 0.0881 1.31
99a -7.2180 111a -0.1312 1.51
99a -7.2180 112a 0.0881 6.85
100a -7.0059 109a -0.4611 1.16
100a -7.0059 111a -0.1312 1.21
100a -7.0059 112a 0.0881 6.96

90 singlet∆E (eV): 6.68Osc. strength : 8.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4069 110a -0.3441 8.61
97a -7.4069 112a 0.0881 1.64
97a -7.4069 113a 0.2381 1.54
98a -7.3364 111a -0.1312 6.42
98a -7.3364 112a 0.0881 2.95
99a -7.2180 110a -0.3441 1.52
99a -7.2180 112a 0.0881 11.35
99a -7.2180 113a 0.2381 1.67
100a -7.0059 109a -0.4611 2.01
100a -7.0059 111a -0.1312 1.11

91 singlet∆E (eV): 6.70Osc. strength : 9.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5451 105a -1.1248 2.3
95a -8.4057 106a -0.9363 2.64
97a -7.4069 111a -0.1312 6.66
97a -7.4069 112a 0.0881 1.01
98a -7.3364 111a -0.1312 3.02
98a -7.3364 112a 0.0881 1.67
100a -7.0059 114a 0.3546 5.51
103a -6.5884 115a 0.5844 1.37
103a -6.5884 116a 0.6563 10.64
103a -6.5884 117a 0.7564 1.23

92 singlet∆E (eV): 6.71Osc. strength : 2.65E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4806 109a -0.4611 1.41
94a -8.4806 110a -0.3441 1.17
95a -8.4057 106a -0.9363 1.16
95a -8.4057 109a -0.4611 1.84
95a -8.4057 110a -0.3441 1.05
97a -7.4069 110a -0.3441 18.69
97a -7.4069 112a 0.0881 1.7
98a -7.3364 111a -0.1312 2.49
99a -7.2180 110a -0.3441 2.58
99a -7.2180 111a -0.1312 1

93 singlet∆E (eV): 6.72Osc. strength : 1.16E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5451 105a -1.1248 8.43
94a -8.4806 105a -1.1248 2.67
95a -8.4057 106a -0.9363 4.05
97a -7.4069 109a -0.4611 1.48
97a -7.4069 110a -0.3441 3.23
97a -7.4069 111a -0.1312 2.88
98a -7.3364 112a 0.0881 1.65
100a -7.0059 113a 0.2381 1.29
100a -7.0059 114a 0.3546 8.27
103a -6.5884 115a 0.5844 1.47

94 singlet∆E (eV): 6.73Osc. strength : 1.34E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5451 105a -1.1248 3.29
94a -8.4806 105a -1.1248 4.15
94a -8.4806 106a -0.9363 2.26
95a -8.4057 105a -1.1248 4.58
95a -8.4057 106a -0.9363 23.55
95a -8.4057 108a -0.6251 2.39
97a -7.4069 109a -0.4611 2.6
97a -7.4069 113a 0.2381 1.04
99a -7.2180 114a 0.3546 1.62
100a -7.0059 110a -0.3441 1.46

95 singlet∆E (eV): 6.75Osc. strength : 3.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4069 110a -0.3441 1.6
97a -7.4069 111a -0.1312 3.45
97a -7.4069 112a 0.0881 2.61
97a -7.4069 113a 0.2381 1.71
98a -7.3364 111a -0.1312 5.02
99a -7.2180 112a 0.0881 16.35
99a -7.2180 113a 0.2381 1.69
100a -7.0059 112a 0.0881 4.28
100a -7.0059 113a 0.2381 4.31
100a -7.0059 114a 0.3546 9.59

96 singlet∆E (eV): 6.77Osc. strength : 3.01E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5451 105a -1.1248 34.22
94a -8.4806 105a -1.1248 4.62
94a -8.4806 106a -0.9363 4.23
94a -8.4806 107a -0.6699 1.25
95a -8.4057 106a -0.9363 12.69
96a -8.3179 105a -1.1248 1.05
98a -7.3364 111a -0.1312 1.18
98a -7.3364 112a 0.0881 2.89
99a -7.2180 112a 0.0881 1.09
101a -6.7228 114a 0.3546 1.14

97 singlet∆E (eV): 6.78Osc. strength : 9.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5451 105a -1.1248 9.86
94a -8.4806 105a -1.1248 1.94
95a -8.4057 106a -0.9363 5.26
97a -7.4069 110a -0.3441 1.15
97a -7.4069 111a -0.1312 1.17
98a -7.3364 112a 0.0881 8.2
99a -7.2180 112a 0.0881 2.72
100a -7.0059 118a 0.7679 1.78
101a -6.7228 113a 0.2381 1.12
101a -6.7228 114a 0.3546 1.16

98 singlet∆E (eV): 6.79Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5451 105a -1.1248 1.15
94a -8.4806 106a -0.9363 4.59
94a -8.4806 108a -0.6251 1.32
97a -7.4069 111a -0.1312 2.28
97a -7.4069 112a 0.0881 4.32
98a -7.3364 111a -0.1312 4.26
98a -7.3364 112a 0.0881 26.78
99a -7.2180 111a -0.1312 3.3
99a -7.2180 113a 0.2381 1.03
99a -7.2180 118a 0.7679 1.4

99 singlet∆E (eV): 6.80Osc. strength : 3.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.4057 109a -0.4611 1.07
97a -7.4069 111a -0.1312 10.88
97a -7.4069 112a 0.0881 5.57
99a -7.2180 111a -0.1312 1.04
99a -7.2180 112a 0.0881 8.22
99a -7.2180 113a 0.2381 6.69
100a -7.0059 112a 0.0881 2.01
100a -7.0059 115a 0.5844 4.09
100a -7.0059 116a 0.6563 1.85
100a -7.0059 118a 0.7679 3.05

100 singlet∆E (eV): 6.82Osc. strength : 2.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3364 112a 0.0881 4.8
100a -7.0059 112a 0.0881 1.04
100a -7.0059 115a 0.5844 1.62
101a -6.7228 113a 0.2381 1.29
101a -6.7228 114a 0.3546 4.1
101a -6.7228 116a 0.6563 13.74
101a -6.7228 120a 0.9970 4.04
102a -6.7041 116a 0.6563 7.97
103a -6.5884 115a 0.5844 2.89
103a -6.5884 116a 0.6563 2.35

101 singlet∆E (eV): 6.82Osc. strength : 6.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5451 105a -1.1248 3.92
94a -8.4806 106a -0.9363 20.58
94a -8.4806 108a -0.6251 1.47
97a -7.4069 113a 0.2381 2.55
98a -7.3364 114a 0.3546 4.02
99a -7.2180 114a 0.3546 3.16
99a -7.2180 116a 0.6563 2.16
100a -7.0059 115a 0.5844 1.32
101a -6.7228 115a 0.5844 1.21
102a -6.7041 116a 0.6563 3.69

102 singlet∆E (eV): 6.83Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5451 105a -1.1248 1.27
94a -8.4806 106a -0.9363 7.91
97a -7.4069 112a 0.0881 3.19
97a -7.4069 113a 0.2381 1.92
98a -7.3364 114a 0.3546 2.26
99a -7.2180 113a 0.2381 2.17
99a -7.2180 114a 0.3546 2.72
99a -7.2180 116a 0.6563 1.07
101a -6.7228 114a 0.3546 2.95
101a -6.7228 115a 0.5844 27.99

103 singlet∆E (eV): 6.84Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5451 105a -1.1248 1.6
94a -8.4806 106a -0.9363 3.15
95a -8.4057 106a -0.9363 1.61
97a -7.4069 112a 0.0881 3.63
98a -7.3364 112a 0.0881 2.45
100a -7.0059 114a 0.3546 1.5
100a -7.0059 116a 0.6563 1.09
100a -7.0059 118a 0.7679 1.14
101a -6.7228 115a 0.5844 2.8
101a -6.7228 116a 0.6563 2.95

104 singlet∆E (eV): 6.84Osc. strength : 4.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5451 105a -1.1248 1.33
94a -8.4806 106a -0.9363 13.28
95a -8.4057 106a -0.9363 2.15
98a -7.3364 114a 0.3546 2.72
100a -7.0059 115a 0.5844 1.48
101a -6.7228 115a 0.5844 21.16
101a -6.7228 116a 0.6563 3.93
101a -6.7228 117a 0.7564 1.84
101a -6.7228 119a 0.8958 1
101a -6.7228 121a 1.0293 1.42

105 singlet∆E (eV): 6.85Osc. strength : 7.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4806 106a -0.9363 6.48
97a -7.4069 113a 0.2381 1.01
98a -7.3364 111a -0.1312 1.6
98a -7.3364 112a 0.0881 9.8
99a -7.2180 114a 0.3546 3.62
100a -7.0059 118a 0.7679 1.63
101a -6.7228 114a 0.3546 1.93
101a -6.7228 115a 0.5844 2.6
101a -6.7228 116a 0.6563 1.89
102a -6.7041 113a 0.2381 1.07

106 singlet∆E (eV): 6.86Osc. strength : 5.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5451 106a -0.9363 1.38
97a -7.4069 111a -0.1312 2.68
97a -7.4069 112a 0.0881 13.03
97a -7.4069 113a 0.2381 8.27
97a -7.4069 114a 0.3546 3.53
98a -7.3364 113a 0.2381 5.68
99a -7.2180 112a 0.0881 1.2
99a -7.2180 113a 0.2381 7.35
99a -7.2180 114a 0.3546 1.04
99a -7.2180 120a 0.9970 1.06

107 singlet∆E (eV): 6.87Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4806 106a -0.9363 3.57
96a -8.3179 107a -0.6699 11.68
96a -8.3179 108a -0.6251 1.8
97a -7.4069 112a 0.0881 4
97a -7.4069 114a 0.3546 1.5
98a -7.3364 114a 0.3546 1.52
99a -7.2180 113a 0.2381 3.04
99a -7.2180 114a 0.3546 1.27
99a -7.2180 120a 0.9970 1.1
101a -6.7228 116a 0.6563 1.82

108 singlet∆E (eV): 6.87Osc. strength : 3.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5451 105a -1.1248 2.05
93a -8.5451 106a -0.9363 21.43
94a -8.4806 105a -1.1248 2.17
94a -8.4806 107a -0.6699 1.01
95a -8.4057 105a -1.1248 2.12
96a -8.3179 105a -1.1248 1.34
96a -8.3179 106a -0.9363 1.54
96a -8.3179 107a -0.6699 35.23
96a -8.3179 108a -0.6251 5.08
98a -7.3364 114a 0.3546 2.18

109 singlet∆E (eV): 6.88Osc. strength : 2.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5451 106a -0.9363 6.75
94a -8.4806 105a -1.1248 1.34
94a -8.4806 106a -0.9363 2.73
96a -8.3179 106a -0.9363 1.01
96a -8.3179 107a -0.6699 18.39
96a -8.3179 108a -0.6251 3.05
97a -7.4069 112a 0.0881 9.34
97a -7.4069 114a 0.3546 1.45
99a -7.2180 113a 0.2381 8.54
99a -7.2180 114a 0.3546 4.44

110 singlet∆E (eV): 6.89Osc. strength : 4.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4806 106a -0.9363 1.03
96a -8.3179 107a -0.6699 2.11
97a -7.4069 114a 0.3546 1.12
99a -7.2180 113a 0.2381 6.06
99a -7.2180 114a 0.3546 9.33
99a -7.2180 116a 0.6563 1.18
101a -6.7228 115a 0.5844 3.25
101a -6.7228 117a 0.7564 1.16
101a -6.7228 118a 0.7679 19.02
101a -6.7228 121a 1.0293 4.1

111 singlet∆E (eV): 6.89Osc. strength : 7.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5451 106a -0.9363 17.11
94a -8.4806 105a -1.1248 2.2
96a -8.3179 107a -0.6699 5.73
96a -8.3179 108a -0.6251 1.1
98a -7.3364 112a 0.0881 1.18
98a -7.3364 114a 0.3546 1.61
101a -6.7228 112a 0.0881 1.44
101a -6.7228 113a 0.2381 1.43
101a -6.7228 117a 0.7564 6.12
101a -6.7228 118a 0.7679 15.77

112 singlet∆E (eV): 6.90Osc. strength : 5.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5451 106a -0.9363 6.55
97a -7.4069 112a 0.0881 3.72
97a -7.4069 113a 0.2381 3.36
98a -7.3364 112a 0.0881 2.13
98a -7.3364 113a 0.2381 1.47
98a -7.3364 116a 0.6563 1.2
99a -7.2180 113a 0.2381 1.02
99a -7.2180 114a 0.3546 16.49
101a -6.7228 118a 0.7679 8.93
101a -6.7228 121a 1.0293 2.07

113 singlet∆E (eV): 6.91Osc. strength : 6.93E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5451 106a -0.9363 19.52
94a -8.4806 105a -1.1248 1.18
95a -8.4057 105a -1.1248 1.16
96a -8.3179 107a -0.6699 1.05
98a -7.3364 113a 0.2381 13.19
98a -7.3364 114a 0.3546 9.58
98a -7.3364 116a 0.6563 1.69
99a -7.2180 113a 0.2381 3.35
99a -7.2180 114a 0.3546 4.71
99a -7.2180 116a 0.6563 1.25

114 singlet∆E (eV): 6.93Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3364 113a 0.2381 4.66
98a -7.3364 114a 0.3546 1.13
98a -7.3364 115a 0.5844 1.26
100a -7.0059 118a 0.7679 1.09
103a -6.5884 117a 0.7564 1.35
103a -6.5884 119a 0.8958 35.53
103a -6.5884 121a 1.0293 6.09
104a -6.1549 118a 0.7679 1.52
104a -6.1549 119a 0.8958 1.85
104a -6.1549 121a 1.0293 2.76

115 singlet∆E (eV): 6.95Osc. strength : 4.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5451 107a -0.6699 1.65
94a -8.4806 107a -0.6699 4.41
95a -8.4057 107a -0.6699 4.93
95a -8.4057 108a -0.6251 1.8
97a -7.4069 113a 0.2381 4.51
98a -7.3364 114a 0.3546 2.86
99a -7.2180 112a 0.0881 1.67
99a -7.2180 113a 0.2381 4.64
99a -7.2180 117a 0.7564 1.1
100a -7.0059 112a 0.0881 1.24

116 singlet∆E (eV): 6.96Osc. strength : 4.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5451 107a -0.6699 3.55
94a -8.4806 106a -0.9363 1.18
94a -8.4806 107a -0.6699 3.82
95a -8.4057 107a -0.6699 2.31
95a -8.4057 110a -0.3441 1
97a -7.4069 113a 0.2381 2.06
98a -7.3364 113a 0.2381 5.41
99a -7.2180 114a 0.3546 2.75
99a -7.2180 116a 0.6563 1.11
100a -7.0059 115a 0.5844 6.97

117 singlet∆E (eV): 6.96Osc. strength : 1.38E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5451 106a -0.9363 2.01
93a -8.5451 107a -0.6699 11.32
94a -8.4806 106a -0.9363 1.68
94a -8.4806 107a -0.6699 6.94
94a -8.4806 108a -0.6251 3.89
95a -8.4057 106a -0.9363 1.56
95a -8.4057 107a -0.6699 2.33
95a -8.4057 108a -0.6251 9.38
95a -8.4057 110a -0.3441 1.09
97a -7.4069 113a 0.2381 6.17

118 singlet∆E (eV): 6.97Osc. strength : 2.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5451 107a -0.6699 1.66
94a -8.4806 107a -0.6699 4.99
95a -8.4057 107a -0.6699 3.73
99a -7.2180 113a 0.2381 1.06
100a -7.0059 115a 0.5844 9
100a -7.0059 116a 0.6563 1.27
100a -7.0059 118a 0.7679 2.24
101a -6.7228 113a 0.2381 1.86
101a -6.7228 114a 0.3546 1.79
101a -6.7228 115a 0.5844 3.6

119 singlet∆E (eV): 6.99Osc. strength : 4.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5451 108a -0.6251 1.08
94a -8.4806 107a -0.6699 2.24
94a -8.4806 108a -0.6251 1.15
95a -8.4057 106a -0.9363 1.82
95a -8.4057 107a -0.6699 11.1
95a -8.4057 108a -0.6251 44.69
99a -7.2180 114a 0.3546 1.01
101a -6.7228 117a 0.7564 1.28
101a -6.7228 118a 0.7679 2.06
102a -6.7041 117a 0.7564 5.11

120 singlet∆E (eV): 7.01Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4806 109a -0.4611 1.2
95a -8.4057 108a -0.6251 12.69
95a -8.4057 109a -0.4611 2.61
97a -7.4069 113a 0.2381 17.39
98a -7.3364 112a 0.0881 3.51
98a -7.3364 114a 0.3546 1.07
99a -7.2180 113a 0.2381 12.11
99a -7.2180 114a 0.3546 14.88
99a -7.2180 116a 0.6563 1.36
99a -7.2180 117a 0.7564 2.5

121 singlet∆E (eV): 7.02Osc. strength : 8.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4806 108a -0.6251 1.38
97a -7.4069 114a 0.3546 1.55
98a -7.3364 114a 0.3546 1.62
99a -7.2180 114a 0.3546 1.96
100a -7.0059 115a 0.5844 2.96
100a -7.0059 117a 0.7564 4.59
100a -7.0059 118a 0.7679 3.76
100a -7.0059 120a 0.9970 4.37
101a -6.7228 117a 0.7564 7.55
101a -6.7228 122a 1.1012 1.34

122 singlet∆E (eV): 7.03Osc. strength : 9.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5451 107a -0.6699 3.29
93a -8.5451 108a -0.6251 3.93
94a -8.4806 105a -1.1248 1.18
94a -8.4806 107a -0.6699 16.76
94a -8.4806 108a -0.6251 34.99
95a -8.4057 107a -0.6699 2.01
95a -8.4057 108a -0.6251 3.93
95a -8.4057 109a -0.4611 2.79
96a -8.3179 108a -0.6251 1.61
96a -8.3179 109a -0.4611 2.8

123 singlet∆E (eV): 7.05Osc. strength : 9.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4806 108a -0.6251 3.79
97a -7.4069 113a 0.2381 1.72
97a -7.4069 114a 0.3546 1.71
99a -7.2180 113a 0.2381 2.15
99a -7.2180 114a 0.3546 1.4
100a -7.0059 117a 0.7564 1.27
101a -6.7228 115a 0.5844 1.13
101a -6.7228 122a 1.1012 2.47
102a -6.7041 117a 0.7564 1.98
102a -6.7041 122a 1.1012 2.7

124 singlet∆E (eV): 7.05Osc. strength : 1.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5451 107a -0.6699 8.12
94a -8.4806 107a -0.6699 9.05
95a -8.4057 107a -0.6699 5.37
95a -8.4057 109a -0.4611 1.26
97a -7.4069 113a 0.2381 2.61
98a -7.3364 113a 0.2381 13.89
98a -7.3364 114a 0.3546 15.35
98a -7.3364 115a 0.5844 5.71
99a -7.2180 115a 0.5844 2.89
100a -7.0059 115a 0.5844 1.09

125 singlet∆E (eV): 7.06Osc. strength : 1.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0322 109a -0.4611 1.23
93a -8.5451 107a -0.6699 1.79
93a -8.5451 108a -0.6251 1.43
94a -8.4806 107a -0.6699 3.34
94a -8.4806 108a -0.6251 10.2
94a -8.4806 109a -0.4611 2
95a -8.4057 107a -0.6699 3.68
95a -8.4057 109a -0.4611 3.47
96a -8.3179 109a -0.4611 2.58
97a -7.4069 112a 0.0881 1.24

126 singlet∆E (eV): 7.07Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0322 105a -1.1248 1.41
93a -8.5451 107a -0.6699 8.52
94a -8.4806 108a -0.6251 1.48
94a -8.4806 109a -0.4611 4.9
95a -8.4057 109a -0.4611 12.29
97a -7.4069 113a 0.2381 1.23
97a -7.4069 114a 0.3546 16.49
99a -7.2180 113a 0.2381 1.97
100a -7.0059 116a 0.6563 3.59
100a -7.0059 117a 0.7564 12.4

127 singlet∆E (eV): 7.08Osc. strength : 3.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0322 105a -1.1248 1.34
93a -8.5451 107a -0.6699 4.7
95a -8.4057 109a -0.4611 1.71
96a -8.3179 109a -0.4611 1.25
97a -7.4069 114a 0.3546 2.07
100a -7.0059 116a 0.6563 2.33
100a -7.0059 117a 0.7564 26.33
100a -7.0059 120a 0.9970 7.82
101a -6.7228 119a 0.8958 1.15
101a -6.7228 122a 1.1012 10.29

128 singlet∆E (eV): 7.08Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0322 105a -1.1248 3.24
92a -9.0322 106a -0.9363 1.36
93a -8.5451 107a -0.6699 33.21
94a -8.4806 108a -0.6251 7.11
95a -8.4057 108a -0.6251 2.67
95a -8.4057 109a -0.4611 1.34
96a -8.3179 109a -0.4611 3.24
97a -7.4069 113a 0.2381 1.8
97a -7.4069 114a 0.3546 2.36
98a -7.3364 113a 0.2381 6.8

129 singlet∆E (eV): 7.09Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5451 107a -0.6699 1.19
96a -8.3179 109a -0.4611 6.54
97a -7.4069 114a 0.3546 1.28
101a -6.7228 115a 0.5844 3.68
101a -6.7228 119a 0.8958 2.08
101a -6.7228 120a 0.9970 1.56
101a -6.7228 121a 1.0293 3.19
101a -6.7228 122a 1.1012 26.78
101a -6.7228 124a 1.2763 2.11
101a -6.7228 125a 1.4427 3.15

130 singlet∆E (eV): 7.10Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0322 105a -1.1248 2.44
92a -9.0322 109a -0.4611 2.85
94a -8.4806 108a -0.6251 7.69
94a -8.4806 109a -0.4611 2.06
95a -8.4057 109a -0.4611 4.76
96a -8.3179 109a -0.4611 25.6
100a -7.0059 116a 0.6563 4.17
100a -7.0059 117a 0.7564 2.2
101a -6.7228 117a 0.7564 2.14
102a -6.7041 117a 0.7564 8.36

131 singlet∆E (eV): 7.11Osc. strength : 2.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0322 105a -1.1248 8.02
92a -9.0322 107a -0.6699 2.85
92a -9.0322 109a -0.4611 6.85
94a -8.4806 108a -0.6251 1.72
96a -8.3179 109a -0.4611 19.3
97a -7.4069 114a 0.3546 1.63
100a -7.0059 116a 0.6563 2.18
100a -7.0059 117a 0.7564 3.37
101a -6.7228 117a 0.7564 1.54
101a -6.7228 118a 0.7679 1.07

132 singlet∆E (eV): 7.12Osc. strength : 4.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0322 105a -1.1248 13.57
92a -9.0322 106a -0.9363 2.71
92a -9.0322 107a -0.6699 1.46
92a -9.0322 109a -0.4611 2.48
93a -8.5451 106a -0.9363 1.02
93a -8.5451 107a -0.6699 2.79
93a -8.5451 108a -0.6251 38.02
94a -8.4806 107a -0.6699 1.06
94a -8.4806 108a -0.6251 6.26
95a -8.4057 108a -0.6251 2.04

133 singlet∆E (eV): 7.14Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0322 109a -0.4611 1.62
93a -8.5451 107a -0.6699 1.27
93a -8.5451 108a -0.6251 1.62
95a -8.4057 109a -0.4611 6.18
97a -7.4069 114a 0.3546 2.78
98a -7.3364 113a 0.2381 14.02
98a -7.3364 114a 0.3546 1.7
98a -7.3364 115a 0.5844 11.06
98a -7.3364 121a 1.0293 1.12
99a -7.2180 114a 0.3546 2.86

134 singlet∆E (eV): 7.14Osc. strength : 3.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0322 105a -1.1248 24.63
92a -9.0322 106a -0.9363 8.23
92a -9.0322 107a -0.6699 1.38
92a -9.0322 110a -0.3441 1.8
93a -8.5451 107a -0.6699 2.15
93a -8.5451 108a -0.6251 35.8
96a -8.3179 109a -0.4611 4
96a -8.3179 110a -0.3441 1.89
97a -7.4069 114a 0.3546 1.39
98a -7.3364 113a 0.2381 3.08

135 singlet∆E (eV): 7.15Osc. strength : 7.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0322 105a -1.1248 7.17
92a -9.0322 106a -0.9363 4.38
92a -9.0322 109a -0.4611 3.35
93a -8.5451 108a -0.6251 4.06
94a -8.4806 108a -0.6251 1.46
95a -8.4057 109a -0.4611 6.68
96a -8.3179 109a -0.4611 2.9
97a -7.4069 112a 0.0881 3.95
97a -7.4069 115a 0.5844 4.77
97a -7.4069 116a 0.6563 1.23

136 singlet∆E (eV): 7.17Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0322 105a -1.1248 2.07
92a -9.0322 106a -0.9363 1.46
92a -9.0322 109a -0.4611 1.99
95a -8.4057 109a -0.4611 1.92
95a -8.4057 110a -0.3441 4.03
96a -8.3179 110a -0.3441 10.65
96a -8.3179 111a -0.1312 1
97a -7.4069 113a 0.2381 1.27
97a -7.4069 114a 0.3546 2.12
101a -6.7228 119a 0.8958 3.38

137 singlet∆E (eV): 7.17Osc. strength : 3.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.4057 109a -0.4611 1.7
97a -7.4069 112a 0.0881 1.7
97a -7.4069 115a 0.5844 1.48
97a -7.4069 116a 0.6563 1.3
98a -7.3364 114a 0.3546 1.55
98a -7.3364 115a 0.5844 11.52
98a -7.3364 116a 0.6563 1.01
100a -7.0059 116a 0.6563 39.2
100a -7.0059 117a 0.7564 9.29
100a -7.0059 118a 0.7679 5.93

138 singlet∆E (eV): 7.18Osc. strength : 4.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.3179 110a -0.3441 6.73
96a -8.3179 111a -0.1312 1.27
97a -7.4069 114a 0.3546 3.18
99a -7.2180 115a 0.5844 1.42
101a -6.7228 116a 0.6563 3.71
101a -6.7228 118a 0.7679 1.88
101a -6.7228 119a 0.8958 8.27
101a -6.7228 120a 0.9970 7.66
101a -6.7228 122a 1.1012 2.23
101a -6.7228 123a 1.2545 1.84

139 singlet∆E (eV): 7.19Osc. strength : 2.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0322 106a -0.9363 4.3
92a -9.0322 107a -0.6699 2.75
92a -9.0322 108a -0.6251 1.4
92a -9.0322 109a -0.4611 19.15
93a -8.5451 109a -0.4611 2
96a -8.3179 109a -0.4611 3.76
97a -7.4069 113a 0.2381 2.38
97a -7.4069 114a 0.3546 6.38
97a -7.4069 115a 0.5844 1.82
97a -7.4069 118a 0.7679 1.3

140 singlet∆E (eV): 7.19Osc. strength : 4.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4806 110a -0.3441 2.81
95a -8.4057 110a -0.3441 5.59
96a -8.3179 109a -0.4611 2.11
96a -8.3179 110a -0.3441 37.98
96a -8.3179 111a -0.1312 1.02
97a -7.4069 114a 0.3546 1.61
100a -7.0059 118a 0.7679 4.17
100a -7.0059 119a 0.8958 2.07
100a -7.0059 121a 1.0293 1.67
101a -6.7228 116a 0.6563 1.38

141 singlet∆E (eV): 7.20Osc. strength : 3.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0322 106a -0.9363 2.06
92a -9.0322 107a -0.6699 5.37
92a -9.0322 108a -0.6251 1.09
92a -9.0322 109a -0.4611 21.93
93a -8.5451 109a -0.4611 3.34
95a -8.4057 109a -0.4611 10.98
95a -8.4057 110a -0.3441 1.11
96a -8.3179 109a -0.4611 13.32
97a -7.4069 113a 0.2381 1.05
97a -7.4069 114a 0.3546 4.95

142 singlet∆E (eV): 7.22Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.4057 109a -0.4611 7.2
95a -8.4057 110a -0.3441 1.77
96a -8.3179 110a -0.3441 13.59
97a -7.4069 116a 0.6563 1.19
98a -7.3364 114a 0.3546 2.91
98a -7.3364 115a 0.5844 6.1
98a -7.3364 118a 0.7679 1.25
99a -7.2180 114a 0.3546 1.84
99a -7.2180 116a 0.6563 1.45
100a -7.0059 118a 0.7679 13.05

143 singlet∆E (eV): 7.23Osc. strength : 4.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.3179 110a -0.3441 1.25
97a -7.4069 114a 0.3546 1.49
98a -7.3364 115a 0.5844 12.35
98a -7.3364 119a 0.8958 2.03
99a -7.2180 115a 0.5844 3.11
99a -7.2180 116a 0.6563 5.57
102a -6.7041 119a 0.8958 2.59
102a -6.7041 120a 0.9970 1.43
102a -6.7041 121a 1.0293 4.26
103a -6.5884 121a 1.0293 3.16

144 singlet∆E (eV): 7.23Osc. strength : 3.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4806 110a -0.3441 1.11
95a -8.4057 109a -0.4611 1.3
95a -8.4057 110a -0.3441 5.4
96a -8.3179 110a -0.3441 3.53
97a -7.4069 114a 0.3546 4.82
98a -7.3364 114a 0.3546 2.53
99a -7.2180 116a 0.6563 2.65
99a -7.2180 119a 0.8958 1.39
101a -6.7228 121a 1.0293 2.9
102a -6.7041 119a 0.8958 5.83

145 singlet∆E (eV): 7.26Osc. strength : 9.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4806 109a -0.4611 5.24
95a -8.4057 109a -0.4611 1.02
95a -8.4057 110a -0.3441 12.54
96a -8.3179 110a -0.3441 2.14
97a -7.4069 114a 0.3546 1.68
98a -7.3364 115a 0.5844 3.49
99a -7.2180 115a 0.5844 1.56
99a -7.2180 116a 0.6563 1.56
100a -7.0059 116a 0.6563 1.86
100a -7.0059 119a 0.8958 3.7

146 singlet∆E (eV): 7.27Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4806 109a -0.4611 21.83
95a -8.4057 109a -0.4611 5.02
95a -8.4057 110a -0.3441 5.11
96a -8.3179 111a -0.1312 1.15
97a -7.4069 113a 0.2381 1.82
97a -7.4069 118a 0.7679 2.83
97a -7.4069 119a 0.8958 1.26
99a -7.2180 115a 0.5844 8.28
99a -7.2180 116a 0.6563 13.6
99a -7.2180 117a 0.7564 3.67

147 singlet∆E (eV): 7.28Osc. strength : 9.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4806 109a -0.4611 3.21
97a -7.4069 116a 0.6563 1.83
98a -7.3364 115a 0.5844 1.95
98a -7.3364 119a 0.8958 2.19
99a -7.2180 116a 0.6563 6.88
99a -7.2180 118a 0.7679 10.04
100a -7.0059 118a 0.7679 1.56
100a -7.0059 119a 0.8958 1.23
100a -7.0059 121a 1.0293 2.81
101a -6.7228 117a 0.7564 1.65

148 singlet∆E (eV): 7.28Osc. strength : 9.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4806 109a -0.4611 26.11
94a -8.4806 110a -0.3441 4.76
95a -8.4057 109a -0.4611 7.93
95a -8.4057 110a -0.3441 24.41
96a -8.3179 110a -0.3441 2.93
99a -7.2180 115a 0.5844 1.14
99a -7.2180 116a 0.6563 1.06
100a -7.0059 118a 0.7679 1.71
100a -7.0059 119a 0.8958 1.48
100a -7.0059 120a 0.9970 1.18

149 singlet∆E (eV): 7.28Osc. strength : 9.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4806 109a -0.4611 2.51
95a -8.4057 110a -0.3441 2.9
97a -7.4069 116a 0.6563 1.11
98a -7.3364 116a 0.6563 1.71
99a -7.2180 115a 0.5844 1.54
99a -7.2180 116a 0.6563 5.79
99a -7.2180 117a 0.7564 2.33
99a -7.2180 118a 0.7679 3.89
99a -7.2180 119a 0.8958 1.56
100a -7.0059 119a 0.8958 3.72

150 singlet∆E (eV): 7.30Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4806 109a -0.4611 6.37
97a -7.4069 114a 0.3546 1.85
97a -7.4069 116a 0.6563 1.3
97a -7.4069 118a 0.7679 2.65
97a -7.4069 120a 0.9970 1.64
98a -7.3364 115a 0.5844 6.56
99a -7.2180 115a 0.5844 16.55
99a -7.2180 116a 0.6563 5.29
99a -7.2180 118a 0.7679 4.04
99a -7.2180 119a 0.8958 1.14

151 singlet∆E (eV): 7.30Osc. strength : 5.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4806 109a -0.4611 3.52
97a -7.4069 114a 0.3546 1.91
97a -7.4069 115a 0.5844 1.3
97a -7.4069 116a 0.6563 2.03
98a -7.3364 115a 0.5844 3.55
98a -7.3364 119a 0.8958 1.53
99a -7.2180 115a 0.5844 5.03
99a -7.2180 116a 0.6563 4.21
99a -7.2180 118a 0.7679 3.49
99a -7.2180 122a 1.1012 1.08

152 singlet∆E (eV): 7.33Osc. strength : 2.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4069 115a 0.5844 1.46
99a -7.2180 118a 0.7679 1.81
99a -7.2180 120a 0.9970 4.35
100a -7.0059 116a 0.6563 1.4
100a -7.0059 121a 1.0293 2.36
101a -6.7228 120a 0.9970 1.29
101a -6.7228 124a 1.2763 3.07
102a -6.7041 116a 0.6563 1.62
102a -6.7041 117a 0.7564 1.38
102a -6.7041 119a 0.8958 1.06

153 singlet∆E (eV): 7.34Osc. strength : 9.90E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.3179 111a -0.1312 2.77
97a -7.4069 120a 0.9970 1.66
98a -7.3364 114a 0.3546 1.46
98a -7.3364 116a 0.6563 13.38
98a -7.3364 118a 0.7679 3.34
98a -7.3364 119a 0.8958 3.72
98a -7.3364 121a 1.0293 1.67
99a -7.2180 116a 0.6563 2.42
99a -7.2180 117a 0.7564 11.87
99a -7.2180 119a 0.8958 5.9

154 singlet∆E (eV): 7.34Osc. strength : 8.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4069 120a 0.9970 1.39
98a -7.3364 116a 0.6563 2.89
98a -7.3364 119a 0.8958 1.92
98a -7.3364 120a 0.9970 1.37
99a -7.2180 116a 0.6563 1.45
99a -7.2180 117a 0.7564 1
99a -7.2180 118a 0.7679 2.33
99a -7.2180 120a 0.9970 5.49
99a -7.2180 121a 1.0293 1.7
100a -7.0059 119a 0.8958 1.48

155 singlet∆E (eV): 7.35Osc. strength : 7.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0322 107a -0.6699 1.32
93a -8.5451 109a -0.4611 10.91
93a -8.5451 112a 0.0881 1.09
94a -8.4806 110a -0.3441 10.32
95a -8.4057 110a -0.3441 2.63
95a -8.4057 111a -0.1312 1.52
96a -8.3179 111a -0.1312 5.46
97a -7.4069 114a 0.3546 1.4
97a -7.4069 115a 0.5844 1.83
97a -7.4069 116a 0.6563 1.12

156 singlet∆E (eV): 7.36Osc. strength : 4.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0322 107a -0.6699 3.64
92a -9.0322 109a -0.4611 1.27
93a -8.5451 109a -0.4611 23.04
93a -8.5451 110a -0.3441 1.82
94a -8.4806 110a -0.3441 8.57
95a -8.4057 110a -0.3441 3.2
97a -7.4069 115a 0.5844 19.23
97a -7.4069 117a 0.7564 1.03
98a -7.3364 116a 0.6563 1.14
99a -7.2180 118a 0.7679 11.74

157 singlet∆E (eV): 7.36Osc. strength : 2.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5451 110a -0.3441 1.07
96a -8.3179 110a -0.3441 2.3
96a -8.3179 111a -0.1312 21.28
96a -8.3179 114a 0.3546 2.77
97a -7.4069 115a 0.5844 3.64
97a -7.4069 117a 0.7564 2.04
98a -7.3364 117a 0.7564 1.29
98a -7.3364 118a 0.7679 2.28
98a -7.3364 119a 0.8958 1.8
98a -7.3364 121a 1.0293 1.02

158 singlet∆E (eV): 7.38Osc. strength : 2.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0322 105a -1.1248 11.25
92a -9.0322 106a -0.9363 13.77
92a -9.0322 107a -0.6699 4.71
92a -9.0322 108a -0.6251 4.09
92a -9.0322 110a -0.3441 5.69
93a -8.5451 109a -0.4611 21.79
94a -8.4806 110a -0.3441 1.34
97a -7.4069 115a 0.5844 1.74
98a -7.3364 116a 0.6563 1.71
99a -7.2180 116a 0.6563 1.3

159 singlet∆E (eV): 7.38Osc. strength : 2.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0322 105a -1.1248 9.76
92a -9.0322 106a -0.9363 8.51
92a -9.0322 107a -0.6699 9.88
92a -9.0322 108a -0.6251 2.88
92a -9.0322 110a -0.3441 5.52
93a -8.5451 110a -0.3441 1.73
95a -8.4057 110a -0.3441 1.58
96a -8.3179 111a -0.1312 1
97a -7.4069 115a 0.5844 2.86
97a -7.4069 117a 0.7564 1.13

160 singlet∆E (eV): 7.38Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5451 110a -0.3441 1.24
94a -8.4806 110a -0.3441 2.33
96a -8.3179 111a -0.1312 4.8
97a -7.4069 115a 0.5844 2.25
97a -7.4069 116a 0.6563 1.72
97a -7.4069 118a 0.7679 1.49
97a -7.4069 120a 0.9970 1.49
98a -7.3364 117a 0.7564 1.44
98a -7.3364 119a 0.8958 1.24
98a -7.3364 121a 1.0293 1.01

161 singlet∆E (eV): 7.39Osc. strength : 3.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0322 107a -0.6699 1.33
93a -8.5451 109a -0.4611 13.75
93a -8.5451 110a -0.3441 1.76
94a -8.4806 110a -0.3441 39.47
95a -8.4057 110a -0.3441 6.56
95a -8.4057 111a -0.1312 1.43
98a -7.3364 116a 0.6563 3.34
102a -6.7041 123a 1.2545 3.19
102a -6.7041 126a 1.5523 1.29
103a -6.5884 125a 1.4427 2.36

162 singlet∆E (eV): 7.39Osc. strength : 3.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0322 107a -0.6699 1.61
93a -8.5451 109a -0.4611 6.08
96a -8.3179 111a -0.1312 6.04
97a -7.4069 115a 0.5844 12.93
99a -7.2180 120a 0.9970 1.57
99a -7.2180 121a 1.0293 2.15
100a -7.0059 122a 1.1012 2.14
100a -7.0059 123a 1.2545 1.41
101a -6.7228 123a 1.2545 4.21
102a -6.7041 123a 1.2545 2.54

163 singlet∆E (eV): 7.39Osc. strength : 2.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0322 107a -0.6699 1.38
93a -8.5451 109a -0.4611 1.59
96a -8.3179 111a -0.1312 16.38
96a -8.3179 114a 0.3546 1.06
97a -7.4069 117a 0.7564 3.49
97a -7.4069 118a 0.7679 3.35
98a -7.3364 116a 0.6563 3.96
98a -7.3364 120a 0.9970 2.32
99a -7.2180 117a 0.7564 7.9
99a -7.2180 120a 0.9970 11.67

164 singlet∆E (eV): 7.41Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.4057 111a -0.1312 1.06
96a -8.3179 111a -0.1312 5.08
97a -7.4069 117a 0.7564 1.85
97a -7.4069 118a 0.7679 1.38
97a -7.4069 120a 0.9970 1.62
98a -7.3364 116a 0.6563 1.06
98a -7.3364 117a 0.7564 5.82
98a -7.3364 118a 0.7679 12.55
98a -7.3364 120a 0.9970 2.09
99a -7.2180 117a 0.7564 1.18

165 singlet∆E (eV): 7.41Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5451 109a -0.4611 1.47
93a -8.5451 110a -0.3441 1.38
95a -8.4057 111a -0.1312 2.22
96a -8.3179 111a -0.1312 1.05
97a -7.4069 115a 0.5844 2.12
97a -7.4069 117a 0.7564 1.24
98a -7.3364 116a 0.6563 7.33
98a -7.3364 117a 0.7564 2.16
98a -7.3364 118a 0.7679 4.69
99a -7.2180 116a 0.6563 1.02

166 singlet∆E (eV): 7.42Osc. strength : 2.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5451 110a -0.3441 2.1
94a -8.4806 110a -0.3441 2.49
96a -8.3179 111a -0.1312 1.41
97a -7.4069 115a 0.5844 6.68
97a -7.4069 117a 0.7564 2.5
98a -7.3364 115a 0.5844 2.23
98a -7.3364 116a 0.6563 2.76
98a -7.3364 118a 0.7679 1.6
99a -7.2180 117a 0.7564 5.11
100a -7.0059 119a 0.8958 2.74

167 singlet∆E (eV): 7.43Osc. strength : 8.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5451 110a -0.3441 1.12
98a -7.3364 116a 0.6563 2.05
100a -7.0059 119a 0.8958 5.57
100a -7.0059 121a 1.0293 8.09
100a -7.0059 122a 1.1012 2.32
100a -7.0059 123a 1.2545 2.03
100a -7.0059 124a 1.2763 1.9
102a -6.7041 123a 1.2545 5.69
102a -6.7041 126a 1.5523 1.66
102a -6.7041 127a 1.6215 1.02

168 singlet∆E (eV): 7.44Osc. strength : 4.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4069 117a 0.7564 1.78
98a -7.3364 122a 1.1012 1.41
99a -7.2180 118a 0.7679 2.66
99a -7.2180 120a 0.9970 1.76
99a -7.2180 122a 1.1012 1.53
101a -6.7228 123a 1.2545 4.99
101a -6.7228 124a 1.2763 3.61
102a -6.7041 123a 1.2545 1.96
102a -6.7041 124a 1.2763 3.11
103a -6.5884 123a 1.2545 1.38

169 singlet∆E (eV): 7.45Osc. strength : 1.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5451 110a -0.3441 1.21
94a -8.4806 111a -0.1312 1.05
95a -8.4057 111a -0.1312 1.84
98a -7.3364 116a 0.6563 5.9
98a -7.3364 117a 0.7564 2.86
98a -7.3364 118a 0.7679 15.54
98a -7.3364 119a 0.8958 2.19
98a -7.3364 120a 0.9970 2.76
98a -7.3364 121a 1.0293 9.74
99a -7.2180 117a 0.7564 1.8

170 singlet∆E (eV): 7.46Osc. strength : 4.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0322 106a -0.9363 1.96
92a -9.0322 107a -0.6699 23.78
92a -9.0322 109a -0.4611 8.09
92a -9.0322 110a -0.3441 9.65
93a -8.5451 110a -0.3441 3.04
93a -8.5451 112a 0.0881 2.95
94a -8.4806 110a -0.3441 1.75
94a -8.4806 111a -0.1312 3.13
95a -8.4057 111a -0.1312 24.7
98a -7.3364 115a 0.5844 1.96

171 singlet∆E (eV): 7.46Osc. strength : 3.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0322 107a -0.6699 3.81
93a -8.5451 110a -0.3441 6.85
94a -8.4806 111a -0.1312 2.02
95a -8.4057 110a -0.3441 1.07
95a -8.4057 111a -0.1312 2.39
97a -7.4069 115a 0.5844 3.43
97a -7.4069 116a 0.6563 5.53
97a -7.4069 117a 0.7564 1.44
97a -7.4069 118a 0.7679 3.56
98a -7.3364 118a 0.7679 3.48

172 singlet∆E (eV): 7.47Osc. strength : 2.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0322 107a -0.6699 6.95
92a -9.0322 110a -0.3441 1.42
93a -8.5451 110a -0.3441 20.86
93a -8.5451 111a -0.1312 2.16
94a -8.4806 110a -0.3441 2.62
94a -8.4806 111a -0.1312 2.08
95a -8.4057 111a -0.1312 14.03
96a -8.3179 111a -0.1312 1.02
97a -7.4069 118a 0.7679 2.09
98a -7.3364 117a 0.7564 1.31

173 singlet∆E (eV): 7.48Osc. strength : 9.71E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0322 105a -1.1248 1.48
92a -9.0322 106a -0.9363 9.03
92a -9.0322 107a -0.6699 9.81
92a -9.0322 109a -0.4611 7.61
92a -9.0322 110a -0.3441 2.95
93a -8.5451 109a -0.4611 3.22
93a -8.5451 110a -0.3441 24.63
93a -8.5451 111a -0.1312 4.3
94a -8.4806 111a -0.1312 1.17
94a -8.4806 112a 0.0881 1.18

174 singlet∆E (eV): 7.48Osc. strength : 9.13E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.4057 111a -0.1312 1.18
100a -7.0059 119a 0.8958 1.03
100a -7.0059 120a 0.9970 1.05
101a -6.7228 119a 0.8958 1.22
101a -6.7228 121a 1.0293 3.66
101a -6.7228 122a 1.1012 6.4
101a -6.7228 123a 1.2545 17.12
101a -6.7228 124a 1.2763 35.22
101a -6.7228 125a 1.4427 2.17
102a -6.7041 122a 1.1012 1.15

175 singlet∆E (eV): 7.50Osc. strength : 3.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5451 111a -0.1312 3
94a -8.4806 111a -0.1312 2.19
95a -8.4057 111a -0.1312 1.24
97a -7.4069 115a 0.5844 2.98
97a -7.4069 116a 0.6563 6.19
97a -7.4069 117a 0.7564 16.67
97a -7.4069 118a 0.7679 3.88
97a -7.4069 120a 0.9970 7.06
98a -7.3364 121a 1.0293 1.47
99a -7.2180 115a 0.5844 1.68

176 singlet∆E (eV): 7.50Osc. strength : 4.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5451 110a -0.3441 2.11
93a -8.5451 112a 0.0881 1.13
94a -8.4806 111a -0.1312 6.76
95a -8.4057 111a -0.1312 1.82
98a -7.3364 116a 0.6563 3.67
98a -7.3364 117a 0.7564 1.52
100a -7.0059 118a 0.7679 3.85
100a -7.0059 121a 1.0293 8.91
100a -7.0059 122a 1.1012 29.9
101a -6.7228 124a 1.2763 1.83

177 singlet∆E (eV): 7.51Osc. strength : 4.80E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4806 111a -0.1312 1.28
97a -7.4069 117a 0.7564 1.59
98a -7.3364 118a 0.7679 1.06
98a -7.3364 120a 0.9970 1.1
98a -7.3364 121a 1.0293 1.3
99a -7.2180 117a 0.7564 1.61
99a -7.2180 119a 0.8958 4.79
99a -7.2180 120a 0.9970 2.26
100a -7.0059 117a 0.7564 8.59
100a -7.0059 118a 0.7679 2.61

178 singlet∆E (eV): 7.52Osc. strength : 3.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0322 106a -0.9363 6.31
92a -9.0322 110a -0.3441 2.56
93a -8.5451 110a -0.3441 5.46
93a -8.5451 111a -0.1312 26.89
94a -8.4806 112a 0.0881 3.05
95a -8.4057 112a 0.0881 7.51
97a -7.4069 116a 0.6563 2.49
97a -7.4069 117a 0.7564 9.14
97a -7.4069 118a 0.7679 1.48
98a -7.3364 115a 0.5844 1.07

179 singlet∆E (eV): 7.53Osc. strength : 9.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0322 106a -0.9363 1.13
93a -8.5451 110a -0.3441 2.59
93a -8.5451 111a -0.1312 11.33
94a -8.4806 111a -0.1312 2.59
94a -8.4806 112a 0.0881 2.82
95a -8.4057 112a 0.0881 1.38
97a -7.4069 117a 0.7564 1.24
98a -7.3364 117a 0.7564 1.78
98a -7.3364 118a 0.7679 3.11
98a -7.3364 122a 1.1012 1.27

180 singlet∆E (eV): 7.54Osc. strength : 7.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0322 107a -0.6699 1.02
94a -8.4806 111a -0.1312 20.18
95a -8.4057 111a -0.1312 8.66
97a -7.4069 116a 0.6563 1.86
97a -7.4069 119a 0.8958 1.56
98a -7.3364 117a 0.7564 1.33
99a -7.2180 120a 0.9970 1.89
99a -7.2180 122a 1.1012 2.95
100a -7.0059 121a 1.0293 3.2
100a -7.0059 122a 1.1012 1.17

181 singlet∆E (eV): 7.55Osc. strength : 2.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4806 111a -0.1312 17.22
95a -8.4057 111a -0.1312 8.38
97a -7.4069 116a 0.6563 1.22
98a -7.3364 116a 0.6563 1.65
98a -7.3364 117a 0.7564 2.83
98a -7.3364 118a 0.7679 5.5
98a -7.3364 119a 0.8958 1.29
99a -7.2180 117a 0.7564 1.83
99a -7.2180 119a 0.8958 2.27
99a -7.2180 121a 1.0293 5.23

182 singlet∆E (eV): 7.56Osc. strength : 3.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0322 106a -0.9363 1.88
92a -9.0322 110a -0.3441 2.15
93a -8.5451 111a -0.1312 4.01
94a -8.4806 111a -0.1312 3.2
97a -7.4069 116a 0.6563 32.32
97a -7.4069 117a 0.7564 15.02
97a -7.4069 118a 0.7679 13.16
97a -7.4069 119a 0.8958 1.67
97a -7.4069 121a 1.0293 2.37
98a -7.3364 116a 0.6563 4.12

183 singlet∆E (eV): 7.56Osc. strength : 1.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5451 111a -0.1312 1.65
97a -7.4069 116a 0.6563 2.54
98a -7.3364 117a 0.7564 15.44
98a -7.3364 119a 0.8958 1.01
99a -7.2180 122a 1.1012 4.75
100a -7.0059 123a 1.2545 1.03
103a -6.5884 126a 1.5523 49.3
104a -6.1549 129a 1.8709 1.37

184 singlet∆E (eV): 7.57Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.0880 110a -0.3441 1.09
92a -9.0322 105a -1.1248 1.28
92a -9.0322 106a -0.9363 22
92a -9.0322 108a -0.6251 7.19
92a -9.0322 110a -0.3441 39.31
93a -8.5451 110a -0.3441 10.74
93a -8.5451 111a -0.1312 5.41

185 singlet∆E (eV): 7.59Osc. strength : 8.33E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4806 111a -0.1312 1.56
97a -7.4069 115a 0.5844 1.4
97a -7.4069 116a 0.6563 1.72
97a -7.4069 118a 0.7679 4.44
97a -7.4069 122a 1.1012 1.53
98a -7.3364 116a 0.6563 1.79
98a -7.3364 117a 0.7564 7.09
98a -7.3364 118a 0.7679 1.66
98a -7.3364 119a 0.8958 2.29
98a -7.3364 122a 1.1012 7.17

186 singlet∆E (eV): 7.60Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3364 115a 0.5844 1.95
98a -7.3364 117a 0.7564 19.7
98a -7.3364 118a 0.7679 3.18
98a -7.3364 119a 0.8958 1.71
99a -7.2180 116a 0.6563 1.89
99a -7.2180 117a 0.7564 1.34
99a -7.2180 119a 0.8958 1.91
99a -7.2180 120a 0.9970 1.19
100a -7.0059 120a 0.9970 1.25
100a -7.0059 121a 1.0293 3.06

187 singlet∆E (eV): 7.60Osc. strength : 2.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4806 111a -0.1312 3.17
97a -7.4069 116a 0.6563 5.69
97a -7.4069 117a 0.7564 1.62
97a -7.4069 118a 0.7679 13.75
97a -7.4069 119a 0.8958 2.93
97a -7.4069 121a 1.0293 4.72
98a -7.3364 119a 0.8958 4.99
99a -7.2180 119a 0.8958 4.1
99a -7.2180 120a 0.9970 1.35
99a -7.2180 121a 1.0293 3.94

188 singlet∆E (eV): 7.61Osc. strength : 2.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4806 111a -0.1312 1.23
97a -7.4069 118a 0.7679 2.06
97a -7.4069 119a 0.8958 1.59
97a -7.4069 121a 1.0293 1.55
98a -7.3364 117a 0.7564 2.17
98a -7.3364 122a 1.1012 1.59
99a -7.2180 120a 0.9970 1.08
99a -7.2180 122a 1.1012 1.26
99a -7.2180 125a 1.4427 1.75
100a -7.0059 121a 1.0293 2.03

189 singlet∆E (eV): 7.63Osc. strength : 1.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4069 118a 0.7679 1.4
99a -7.2180 119a 0.8958 2.32
100a -7.0059 119a 0.8958 1.16
100a -7.0059 122a 1.1012 1.15
100a -7.0059 123a 1.2545 32.5
100a -7.0059 124a 1.2763 6.68
100a -7.0059 125a 1.4427 14.76
101a -6.7228 125a 1.4427 1.36
102a -6.7041 126a 1.5523 1.43
103a -6.5884 125a 1.4427 2.15

190 singlet∆E (eV): 7.63Osc. strength : 4.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4069 118a 0.7679 2.45
97a -7.4069 119a 0.8958 2.19
97a -7.4069 121a 1.0293 2.51
98a -7.3364 117a 0.7564 1.27
98a -7.3364 118a 0.7679 1.07
98a -7.3364 122a 1.1012 2.58
99a -7.2180 120a 0.9970 2.74
99a -7.2180 122a 1.1012 7.34
99a -7.2180 125a 1.4427 2.67
100a -7.0059 121a 1.0293 1.03

191 singlet∆E (eV): 7.64Osc. strength : 8.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.0059 124a 1.2763 1.64
101a -6.7228 121a 1.0293 3.28
101a -6.7228 122a 1.1012 2.79
101a -6.7228 123a 1.2545 1.08
101a -6.7228 124a 1.2763 7.65
101a -6.7228 125a 1.4427 34.75
101a -6.7228 127a 1.6215 1.8
101a -6.7228 128a 1.8497 1.88
101a -6.7228 129a 1.8709 1.78
101a -6.7228 136a 2.4662 1.25

192 singlet∆E (eV): 7.64Osc. strength : 1.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3364 117a 0.7564 2.18
98a -7.3364 122a 1.1012 3.04
99a -7.2180 122a 1.1012 1.49
100a -7.0059 123a 1.2545 2.65
101a -6.7228 120a 0.9970 1.85
101a -6.7228 121a 1.0293 2.41
101a -6.7228 122a 1.1012 1.68
101a -6.7228 123a 1.2545 1.78
101a -6.7228 126a 1.5523 15.15
101a -6.7228 127a 1.6215 10.29

193 singlet∆E (eV): 7.65Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.0059 124a 1.2763 7.67
101a -6.7228 121a 1.0293 2.29
101a -6.7228 122a 1.1012 1.07
101a -6.7228 123a 1.2545 4.04
101a -6.7228 124a 1.2763 1.55
101a -6.7228 125a 1.4427 22.3
102a -6.7041 122a 1.1012 1.82
102a -6.7041 123a 1.2545 5.63
102a -6.7041 125a 1.4427 10.77
102a -6.7041 126a 1.5523 9.36

194 singlet∆E (eV): 7.66Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4069 116a 0.6563 1.38
97a -7.4069 118a 0.7679 1.37
97a -7.4069 119a 0.8958 5.8
97a -7.4069 120a 0.9970 4.19
97a -7.4069 121a 1.0293 5.05
98a -7.3364 116a 0.6563 1.65
98a -7.3364 121a 1.0293 1.92
98a -7.3364 122a 1.1012 1.32
99a -7.2180 119a 0.8958 3.54
99a -7.2180 120a 0.9970 1.87

195 singlet∆E (eV): 7.67Osc. strength : 8.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3364 119a 0.8958 2.3
99a -7.2180 120a 0.9970 1.65
99a -7.2180 122a 1.1012 1.16
99a -7.2180 123a 1.2545 1.13
100a -7.0059 123a 1.2545 1.82
100a -7.0059 124a 1.2763 1.23
100a -7.0059 125a 1.4427 2.48
101a -6.7228 126a 1.5523 5.65
101a -6.7228 127a 1.6215 3.13
102a -6.7041 123a 1.2545 2.79

196 singlet∆E (eV): 7.68Osc. strength : 8.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4069 119a 0.8958 3.31
97a -7.4069 120a 0.9970 2.89
97a -7.4069 121a 1.0293 3.27
98a -7.3364 117a 0.7564 1.49
98a -7.3364 122a 1.1012 17.95
99a -7.2180 119a 0.8958 3.67
99a -7.2180 120a 0.9970 1.1
99a -7.2180 122a 1.1012 4.41
100a -7.0059 124a 1.2763 1.24
104a -6.1549 130a 1.9804 1.24

197 singlet∆E (eV): 7.70Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4069 119a 0.8958 1.62
97a -7.4069 120a 0.9970 1.56
97a -7.4069 121a 1.0293 1.08
97a -7.4069 122a 1.1012 1.3
98a -7.3364 119a 0.8958 2.58
98a -7.3364 121a 1.0293 6.07
98a -7.3364 122a 1.1012 14.69
99a -7.2180 119a 0.8958 2.76
99a -7.2180 120a 0.9970 3.03
99a -7.2180 123a 1.2545 4.35

198 singlet∆E (eV): 7.73Osc. strength : 2.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4069 118a 0.7679 1.39
97a -7.4069 119a 0.8958 6.86
97a -7.4069 120a 0.9970 1.69
97a -7.4069 122a 1.1012 1.38
97a -7.4069 123a 1.2545 3.13
98a -7.3364 118a 0.7679 1.43
98a -7.3364 119a 0.8958 12.53
98a -7.3364 120a 0.9970 1.25
98a -7.3364 124a 1.2763 1.13
99a -7.2180 118a 0.7679 2.77

199 singlet∆E (eV): 7.73Osc. strength : 7.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0322 107a -0.6699 4.68
92a -9.0322 108a -0.6251 73.18
92a -9.0322 109a -0.4611 5.9
92a -9.0322 110a -0.3441 10.46
96a -8.3179 112a 0.0881 1.04

200 singlet∆E (eV): 7.75Osc. strength : 9.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.0322 108a -0.6251 1.58
96a -8.3179 112a 0.0881 49.43
96a -8.3179 114a 0.3546 1.98
96a -8.3179 116a 0.6563 1.35
98a -7.3364 117a 0.7564 1.47
98a -7.3364 119a 0.8958 2.21
98a -7.3364 121a 1.0293 1.85
99a -7.2180 119a 0.8958 1.05
99a -7.2180 124a 1.2763 3.47
101a -6.7228 128a 1.8497 1.53

Final results

Total Energy -2313.67880611 Eh
Final Single Point Energy -2313.58973555
CPCM Dielectric -0.07439551 Eh
Nuclear Repulsion 2886.43471008 Eh

Report data Creative Commons License
This HTML file Creative Commons License