GENERAL INFO

Title: /Conformers_of_2_and_3/Orca 2_Open_1_UV
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321332
Program: Orca 5.0.3 - RELEASE
Author: Dietrich, Fabian
Formula: C20H12O7
Calculation type: Single point
Method: DFT ( 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
O1 H14 0.964632
O1 C2 1.343233
C2 C9 1.482546
C2 O3 1.201670
C4 C5 1.448078
C4 C20 1.352238
C4 H19 1.085031
C5 C6 1.400533
C5 C10 1.400702
C6 C7 1.381628
C6 H11 1.079013
C7 C8 1.388213
C7 H12 1.082543
C8 C9 1.397263
C8 C15 1.495107
C9 C10 1.385341
C10 H13 1.082323
C15 O16 1.198346
C15 O17 1.336497
O17 H18 0.965661
C20 C22 1.457316
C20 C21 1.483328
C21 O26 1.192241
C21 O24 1.375162
C22 C27 1.345885
C22 C23 1.480446
C23 O25 1.189159
C23 O24 1.377245
C27 H34 1.087705
C27 C28 1.453963
C28 C31 1.397543
C28 C29 1.398363
C29 C30 1.382397
C29 H39 1.082587
C30 H38 1.082966
C30 C33 1.389341
C31 H35 1.083847
C31 C32 1.384156
C32 H36 1.082801
C32 C33 1.386946
C33 H37 1.082859

Total SCF energy

Value Units
Total Energy -1295.01040433 Eh
Nuclear Repulsion 2257.69003877 Eh
Electronic Energy -3552.70044310 Eh
One Electron Energy -6252.75376543 Eh
Two Electron Energy 2700.05332233 Eh
Potential Energy -2584.62461471 Eh
Kinetic Energy 1289.61421039 Eh
Virial Ratio 2.00418435

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.75621 0.07186 -0.68434
y -1.10803 0.10589 -1.00213
z 16.13925 -13.81384 2.32540
μ [Debye] 6.66711

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 -47.591430 0.00 0 0.0000
1 singlet -47.472055 3.25 26200 381.687 5.50E-01 1.56E-01 -1.71 -1.98 2.63
2 singlet -47.445809 3.96 31960 312.894 6.67E-02 9.27E-02 -5.66E-01 -5.98E-01 8.29E-01
3 singlet -47.442477 4.05 32691 305.895 1.81E-02 1.86E-01 -3.84E-01 -1.17E-02 4.27E-01
4 singlet -47.440832 4.10 33052 302.554 3.58E-02 -1.31E-01 1.04E-01 5.73E-01 5.97E-01
5 singlet -47.438165 4.17 33638 297.289 5.69E-03 1.55E-02 -7.88E-02 -2.22E-01 2.36E-01
6 singlet -47.430577 4.38 35303 283.264 9.87E-02 -2.23E-01 8.32E-01 -4.20E-01 9.59E-01
7 singlet -47.427463 4.46 35986 277.885 6.76E-02 -2.19E-01 6.22E-01 -4.27E-01 7.86E-01
8 singlet -47.424019 4.56 36742 272.169 3.17E-02 1.88E-01 2.44E-02 -4.98E-01 5.33E-01
9 singlet -47.419604 4.68 37711 265.175 9.01E-03 1.63E-01 -1.92E-01 -1.22E-01 2.80E-01
10 singlet -47.416501 4.76 38392 260.471 4.87E-01 2.05E-01 -1.90 7.08E-01 2.04
11 singlet -47.410419 4.93 39727 251.720 1.01E-03 7.40E-03 8.53E-02 -3.32E-02 9.18E-02
12 singlet -47.408020 4.99 40254 248.427 3.47E-02 -1.16E-01 3.32E-01 3.99E-01 5.33E-01
13 singlet -47.403000 5.13 41355 241.809 7.98E-03 -3.66E-03 -1.88E-01 1.67E-01 2.52E-01
14 singlet -47.400493 5.20 41906 238.633 2.51E-02 2.62E-02 -1.59E-02 4.43E-01 4.44E-01
15 singlet -47.398195 5.26 42410 235.796 1.20E-02 -8.09E-02 1.03E-01 2.75E-01 3.05E-01
16 singlet -47.394890 5.35 43135 231.831 5.04E-02 -1.09E-01 1.67E-01 5.87E-01 6.20E-01
17 singlet -47.393432 5.39 43455 230.124 5.18E-02 -3.39E-01 4.91E-01 1.89E-01 6.26E-01
18 singlet -47.390957 5.46 43999 227.282 3.97E-02 2.04E-02 2.66E-01 -4.75E-01 5.45E-01
19 singlet -47.390010 5.48 44206 226.214 2.77E-03 8.55E-02 -1.03E-01 -5.19E-02 1.43E-01
20 singlet -47.387914 5.54 44666 223.884 1.25E-02 -4.34E-02 2.94E-01 -6.26E-02 3.04E-01
21 singlet -47.386907 5.57 44887 222.782 1.04E-02 -1.81E-01 -1.30E-01 1.63E-01 2.76E-01
22 singlet -47.383763 5.65 45577 219.409 9.32E-03 -7.87E-02 -1.17E-01 2.17E-01 2.59E-01
23 singlet -47.382426 5.69 45871 218.006 4.04E-03 -6.57E-02 1.14E-01 1.07E-01 1.70E-01
24 singlet -47.382361 5.69 45885 217.937 5.40E-03 -6.72E-02 1.72E-01 6.70E-02 1.97E-01
25 singlet -47.377730 5.81 46902 213.215 4.60E-02 -3.22E-03 5.64E-01 -6.82E-02 5.68E-01
26 singlet -47.374994 5.89 47502 210.519 2.30E-01 -5.08E-02 1.22 -2.97E-01 1.26
27 singlet -47.372971 5.94 47946 208.570 1.13E-02 7.61E-02 -2.55E-01 8.48E-02 2.79E-01
28 singlet -47.370898 6.00 48401 206.610 6.26E-04 7.23E-03 -6.04E-02 2.33E-02 6.52E-02
29 singlet -47.369582 6.04 48690 205.384 1.27E-01 -1.17E-03 9.28E-01 2.05E-03 9.28E-01
30 singlet -47.368694 6.06 48885 204.565 1.57E-01 -3.45E-03 1.02 2.23E-02 1.02
31 singlet -47.368075 6.08 49021 203.998 5.08E-02 -8.34E-02 -5.27E-01 2.38E-01 5.84E-01
32 singlet -47.365479 6.15 49590 201.655 2.41E-03 2.57E-02 7.03E-02 -1.02E-01 1.26E-01
33 singlet -47.364359 6.18 49836 200.659 2.07E-03 1.48E-02 7.91E-02 -8.49E-02 1.17E-01
34 singlet -47.362800 6.22 50178 199.291 3.05E-02 -1.44E-01 -3.90E-01 1.64E-01 4.47E-01
35 singlet -47.359688 6.31 50861 196.615 2.39E-03 -2.49E-02 -6.17E-03 -1.21E-01 1.24E-01
36 singlet -47.356698 6.39 51518 194.111 6.57E-02 5.47E-03 5.18E-01 -3.88E-01 6.48E-01
37 singlet -47.355435 6.42 51795 193.072 2.13E-02 1.18E-02 2.10E-01 3.02E-01 3.68E-01
38 singlet -47.351995 6.52 52550 190.298 7.47E-02 1.08E-01 -6.60E-01 1.44E-01 6.84E-01
39 singlet -47.351584 6.53 52640 189.972 1.44E-01 3.17E-02 -7.62E-01 5.68E-01 9.51E-01
40 singlet -47.349712 6.58 53051 188.501 1.11E-02 -7.09E-02 -1.25E-01 2.19E-01 2.62E-01
41 singlet -47.349083 6.59 53189 188.012 1.83E-02 -9.88E-02 2.38E-01 -2.15E-01 3.36E-01
42 singlet -47.346710 6.66 53710 186.188 6.10E-02 1.38E-01 -2.18E-01 5.54E-01 6.11E-01
43 singlet -47.345116 6.70 54059 184.983 6.21E-02 9.99E-02 1.96E-01 -5.74E-01 6.15E-01
44 singlet -47.343880 6.74 54331 184.059 3.84E-03 -1.49E-02 1.51E-01 1.53E-02 1.52E-01
45 singlet -47.342939 6.76 54537 183.363 3.16E-02 -2.65E-02 -3.99E-01 1.76E-01 4.37E-01
46 singlet -47.342000 6.79 54743 182.672 2.66E-03 1.58E-02 2.41E-03 -1.25E-01 1.26E-01
47 singlet -47.341144 6.81 54931 182.047 2.43E-02 -2.62E-01 1.24E-01 -2.49E-01 3.82E-01
48 singlet -47.340583 6.83 55054 181.640 2.77E-03 -3.67E-03 8.25E-02 9.87E-02 1.28E-01
49 singlet -47.339129 6.87 55373 180.594 1.47E-02 1.37E-02 -2.89E-01 -5.77E-02 2.95E-01
50 singlet -47.338054 6.89 55609 179.827 4.86E-02 -1.34E-02 -6.67E-02 5.32E-01 5.36E-01
51 singlet -47.337718 6.90 55683 179.590 2.56E-02 5.22E-02 -2.78E-01 -2.67E-01 3.89E-01
52 singlet -47.337403 6.91 55752 179.366 1.42E-02 1.09E-01 -1.20E-01 -2.40E-01 2.89E-01
53 singlet -47.336961 6.92 55849 179.055 7.73E-04 2.22E-02 1.72E-02 -6.14E-02 6.75E-02
54 singlet -47.334770 6.98 56330 177.527 5.22E-02 2.33E-01 1.84E-01 -4.65E-01 5.52E-01
55 singlet -47.333602 7.02 56586 176.723 4.64E-02 -8.52E-02 2.02E-01 -4.71E-01 5.19E-01
56 singlet -47.331952 7.06 56949 175.599 6.02E-02 -4.35E-02 -5.33E-01 2.48E-01 5.90E-01
57 singlet -47.331193 7.08 57115 175.087 1.18E-02 1.75E-01 -1.92E-01 3.12E-02 2.61E-01
58 singlet -47.330357 7.10 57299 174.526 1.05E-01 -3.40E-02 -1.21E-01 -7.66E-01 7.77E-01
59 singlet -47.329171 7.14 57559 173.736 4.54E-03 1.18E-01 -1.08E-01 1.73E-02 1.61E-01
60 singlet -47.326990 7.20 58038 172.303 1.83E-02 -2.38E-02 3.19E-01 -3.49E-02 3.22E-01
61 singlet -47.326776 7.20 58085 172.164 1.97E-01 -3.55E-01 6.35E-01 7.66E-01 1.05
62 singlet -47.325866 7.23 58284 171.574 2.32E-02 7.26E-02 -1.09E-01 -3.37E-01 3.62E-01
63 singlet -47.324345 7.27 58618 170.597 2.62E-02 -2.74E-01 2.57E-01 -7.73E-02 3.84E-01
64 singlet -47.323263 7.30 58856 169.909 5.45E-02 -1.41E-01 5.22E-01 1.10E-01 5.52E-01
65 singlet -47.322577 7.32 59006 169.476 3.95E-02 -1.87E-01 4.25E-01 6.90E-02 4.69E-01
66 singlet -47.322407 7.32 59043 169.369 6.95E-03 7.68E-02 1.79E-01 -2.72E-02 1.96E-01
67 singlet -47.322197 7.33 59090 169.236 4.19E-02 9.00E-02 -3.61E-01 -3.08E-01 4.83E-01
68 singlet -47.320890 7.36 59376 168.419 1.27E-02 -7.97E-02 2.32E-01 -1.00E-01 2.65E-01
69 singlet -47.320748 7.37 59408 168.330 5.48E-02 -3.43E-01 1.68E-02 4.30E-01 5.51E-01
70 singlet -47.319404 7.40 59703 167.499 9.18E-03 3.50E-02 -9.22E-02 2.02E-01 2.25E-01
71 singlet -47.318890 7.42 59815 167.183 2.39E-02 8.89E-04 2.84E-01 -2.25E-01 3.63E-01
72 singlet -47.318431 7.43 59916 166.902 2.29E-02 1.26E-01 -1.31E-01 -3.04E-01 3.55E-01
73 singlet -47.318005 7.44 60010 166.641 7.02E-03 5.48E-02 -2.75E-02 -1.86E-01 1.96E-01
74 singlet -47.317357 7.46 60152 166.248 2.00E-02 -5.99E-04 -2.90E-01 1.59E-01 3.31E-01
75 singlet -47.316229 7.49 60399 165.566 2.28E-02 2.94E-03 -7.83E-02 3.44E-01 3.52E-01
76 singlet -47.313742 7.56 60945 164.083 1.16E-01 -3.82E-01 4.14E-01 5.58E-01 7.93E-01
77 singlet -47.312293 7.60 61263 163.231 1.52E-02 1.69E-01 -1.62E-01 -1.64E-01 2.86E-01
78 singlet -47.311481 7.62 61442 162.758 4.26E-02 -1.46E-01 1.23E-01 4.37E-01 4.77E-01
79 singlet -47.310914 7.63 61566 162.429 6.23E-02 -1.31E-01 1.86E-01 5.30E-01 5.77E-01
80 singlet -47.310180 7.65 61727 162.005 2.67E-02 1.12E-01 -1.59E-03 -3.60E-01 3.77E-01
81 singlet -47.309303 7.68 61920 161.502 8.59E-03 -7.40E-02 -7.73E-02 1.85E-01 2.13E-01
82 singlet -47.308770 7.69 62036 161.197 1.61E-02 2.44E-01 -1.52E-01 5.08E-02 2.92E-01
83 singlet -47.308208 7.71 62160 160.877 6.11E-02 4.30E-01 -3.70E-01 3.57E-02 5.68E-01
84 singlet -47.307443 7.73 62328 160.444 4.76E-03 -1.02E-01 6.51E-02 -1.01E-01 1.58E-01
85 singlet -47.307322 7.73 62354 160.376 9.71E-02 5.33E-01 -1.16E-01 -4.62E-01 7.16E-01
86 singlet -47.305967 7.77 62652 159.614 8.15E-02 -2.13E-01 -3.38E-01 5.18E-01 6.54E-01
87 singlet -47.305334 7.78 62791 159.261 2.14E-02 9.71E-02 -2.55E-01 1.95E-01 3.35E-01
88 singlet -47.305005 7.79 62863 159.078 2.29E-02 -2.03E-02 2.76E-01 -2.08E-01 3.47E-01
89 singlet -47.303510 7.83 63191 158.252 1.24E-02 -1.28E-01 2.19E-01 -1.19E-02 2.54E-01
90 singlet -47.303442 7.84 63206 158.215 3.31E-03 5.34E-02 -5.44E-02 1.07E-01 1.31E-01
91 singlet -47.303105 7.85 63280 158.030 2.01E-02 1.11E-01 -2.34E-01 1.93E-01 3.24E-01
92 singlet -47.302497 7.86 63413 157.697 4.65E-02 -2.65E-01 3.10E-01 2.74E-01 4.91E-01
93 singlet -47.302140 7.87 63492 157.503 7.24E-02 -4.68E-03 2.56E-01 -5.56E-01 6.12E-01
94 singlet -47.301400 7.89 63654 157.101 1.37E-02 8.53E-02 -6.85E-03 -2.53E-01 2.67E-01
95 singlet -47.300882 7.91 63768 156.821 2.40E-02 -3.18E-01 1.05E-01 1.06E-01 3.52E-01
96 singlet -47.300609 7.91 63828 156.674 1.94E-01 -3.49E-01 -2.17E-01 9.11E-01 1.00
97 singlet -47.299267 7.95 64122 155.954 2.17E-04 2.41E-03 -1.32E-02 3.05E-02 3.34E-02
98 singlet -47.298313 7.98 64332 155.446 9.08E-02 1.78E-01 -8.31E-02 -6.52E-01 6.81E-01
99 singlet -47.297840 7.99 64435 155.196 2.44E-03 -5.19E-02 6.20E-02 -7.70E-02 1.11E-01
100 singlet -47.297723 7.99 64461 155.134 4.69E-02 2.75E-01 -1.86E-01 -3.59E-01 4.89E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.25Osc. strength : 5.50E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.0206 94a -3.2376 1.61
93a -6.9055 94a -3.2376 94.09

2 singlet∆E (eV): 3.96Osc. strength : 6.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5181 94a -3.2376 3.44
89a -8.3952 94a -3.2376 22.13
92a -8.0206 94a -3.2376 46.32
93a -6.9055 94a -3.2376 1.35
93a -6.9055 95a -2.1428 18.96
93a -6.9055 96a -1.8164 2.74

3 singlet∆E (eV): 4.05Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.3952 94a -3.2376 1.97
90a -8.2506 94a -3.2376 13.31
91a -8.0944 94a -3.2376 54.39
93a -6.9055 95a -2.1428 17.51
93a -6.9055 96a -1.8164 5.68
93a -6.9055 97a -1.0004 1.87

4 singlet∆E (eV): 4.10Osc. strength : 3.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.3952 94a -3.2376 3.65
90a -8.2506 94a -3.2376 28.36
91a -8.0944 94a -3.2376 36.78
93a -6.9055 95a -2.1428 13.63
93a -6.9055 96a -1.8164 11.18
93a -6.9055 97a -1.0004 1.18

5 singlet∆E (eV): 4.17Osc. strength : 5.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5181 94a -3.2376 16.46
89a -8.3952 94a -3.2376 43.28
90a -8.2506 94a -3.2376 7.49
92a -8.0206 94a -3.2376 11.2
93a -6.9055 95a -2.1428 6.31
93a -6.9055 96a -1.8164 9.56

6 singlet∆E (eV): 4.38Osc. strength : 9.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.2142 94a -3.2376 1.7
86a -9.0125 94a -3.2376 3.88
88a -8.5181 94a -3.2376 28.16
88a -8.5181 95a -2.1428 2.02
89a -8.3952 94a -3.2376 18.03
91a -8.0944 94a -3.2376 1.33
92a -8.0206 94a -3.2376 17.02
92a -8.0206 95a -2.1428 1.68
93a -6.9055 95a -2.1428 13.08
93a -6.9055 96a -1.8164 7.02

7 singlet∆E (eV): 4.46Osc. strength : 6.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.0125 94a -3.2376 31.4
87a -8.6658 94a -3.2376 8.1
88a -8.5181 95a -2.1428 1.58
89a -8.3952 95a -2.1428 12.1
89a -8.3952 96a -1.8164 1.45
90a -8.2506 94a -3.2376 14.26
92a -8.0206 94a -3.2376 6.97
92a -8.0206 95a -2.1428 1.11
93a -6.9055 95a -2.1428 12.57
93a -6.9055 96a -1.8164 2.53

8 singlet∆E (eV): 4.56Osc. strength : 3.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.0125 94a -3.2376 16.76
88a -8.5181 94a -3.2376 1.78
89a -8.3952 95a -2.1428 7.81
89a -8.3952 96a -1.8164 1.11
90a -8.2506 94a -3.2376 27.13
92a -8.0206 96a -1.8164 1.11
93a -6.9055 95a -2.1428 1.83
93a -6.9055 96a -1.8164 32.9

9 singlet∆E (eV): 4.68Osc. strength : 9.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.0125 94a -3.2376 1.7
87a -8.6658 94a -3.2376 73.3
87a -8.6658 95a -2.1428 5.27
87a -8.6658 96a -1.8164 3.93
89a -8.3952 95a -2.1428 1.04
90a -8.2506 94a -3.2376 1.86
90a -8.2506 95a -2.1428 1.05
93a -6.9055 95a -2.1428 1.1
93a -6.9055 96a -1.8164 5.09

10 singlet∆E (eV): 4.76Osc. strength : 4.87E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.4252 94a -3.2376 1.3
86a -9.0125 94a -3.2376 3.93
87a -8.6658 94a -3.2376 2.24
88a -8.5181 94a -3.2376 38.59
89a -8.3952 94a -3.2376 4.15
89a -8.3952 95a -2.1428 2.19
92a -8.0206 94a -3.2376 8.73
93a -6.9055 95a -2.1428 8.26
93a -6.9055 96a -1.8164 17.27
93a -6.9055 98a -0.7594 2.3

11 singlet∆E (eV): 4.93Osc. strength : 1.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.0125 94a -3.2376 33.51
88a -8.5181 95a -2.1428 3.87
89a -8.3952 95a -2.1428 27.99
89a -8.3952 96a -1.8164 6.24
89a -8.3952 98a -0.7594 1.38
92a -8.0206 95a -2.1428 18.44

12 singlet∆E (eV): 4.99Osc. strength : 3.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.0944 94a -3.2376 4.07
91a -8.0944 95a -2.1428 32.26
91a -8.0944 96a -1.8164 1.95
91a -8.0944 99a -0.3714 2.42
92a -8.0206 97a -1.0004 1.01
93a -6.9055 97a -1.0004 53.58
93a -6.9055 98a -0.7594 1.67

13 singlet∆E (eV): 5.13Osc. strength : 7.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.6658 94a -3.2376 12.44
87a -8.6658 95a -2.1428 18.85
87a -8.6658 96a -1.8164 51.88
87a -8.6658 101a 0.8012 1.02
87a -8.6658 102a 0.8854 1.37
90a -8.2506 95a -2.1428 3.29
90a -8.2506 96a -1.8164 4.61

14 singlet∆E (eV): 5.20Osc. strength : 2.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.2142 94a -3.2376 6.49
86a -9.0125 94a -3.2376 1.22
88a -8.5181 94a -3.2376 1.06
88a -8.5181 96a -1.8164 3.52
89a -8.3952 95a -2.1428 10.36
90a -8.2506 95a -2.1428 4
92a -8.0206 95a -2.1428 45.56
92a -8.0206 96a -1.8164 18.04

15 singlet∆E (eV): 5.26Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.2142 94a -3.2376 41.33
88a -8.5181 95a -2.1428 1.61
90a -8.2506 95a -2.1428 2.61
91a -8.0944 95a -2.1428 4.28
92a -8.0206 95a -2.1428 2.38
93a -6.9055 97a -1.0004 5.27
93a -6.9055 98a -0.7594 24.46
93a -6.9055 99a -0.3714 8.7

16 singlet∆E (eV): 5.35Osc. strength : 5.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.2142 94a -3.2376 5.9
87a -8.6658 95a -2.1428 1.72
88a -8.5181 95a -2.1428 3.58
89a -8.3952 95a -2.1428 3.14
89a -8.3952 96a -1.8164 1.12
90a -8.2506 95a -2.1428 15.56
91a -8.0944 95a -2.1428 11.09
92a -8.0206 95a -2.1428 14.17
92a -8.0206 96a -1.8164 16.9
93a -6.9055 97a -1.0004 6.13

17 singlet∆E (eV): 5.39Osc. strength : 5.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.6548 94a -3.2376 1.42
85a -9.2142 94a -3.2376 13.77
86a -9.0125 95a -2.1428 1.1
88a -8.5181 95a -2.1428 2.46
89a -8.3952 96a -1.8164 1.42
90a -8.2506 95a -2.1428 5.94
91a -8.0944 95a -2.1428 23.27
92a -8.0206 95a -2.1428 2.33
92a -8.0206 96a -1.8164 21.27
93a -6.9055 97a -1.0004 18.55

18 singlet∆E (eV): 5.46Osc. strength : 3.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.6548 94a -3.2376 3.95
85a -9.2142 94a -3.2376 5.22
86a -9.0125 95a -2.1428 29.65
86a -9.0125 96a -1.8164 6.38
86a -9.0125 98a -0.7594 1.79
88a -8.5181 94a -3.2376 2.54
88a -8.5181 95a -2.1428 11.34
89a -8.3952 94a -3.2376 1.01
89a -8.3952 96a -1.8164 1.31
90a -8.2506 96a -1.8164 3.32

19 singlet∆E (eV): 5.48Osc. strength : 2.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.6548 94a -3.2376 5.36
84a -9.4449 94a -3.2376 1.53
85a -9.2142 94a -3.2376 5.4
86a -9.0125 95a -2.1428 23.5
86a -9.0125 96a -1.8164 3.52
88a -8.5181 96a -1.8164 4.46
90a -8.2506 95a -2.1428 12.55
91a -8.0944 95a -2.1428 11.02
92a -8.0206 96a -1.8164 5.42
93a -6.9055 97a -1.0004 3.91

20 singlet∆E (eV): 5.54Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.6548 94a -3.2376 3.02
84a -9.4449 94a -3.2376 55.88
84a -9.4449 95a -2.1428 1.49
88a -8.5181 95a -2.1428 8.18
89a -8.3952 95a -2.1428 1.18
90a -8.2506 95a -2.1428 6.6
90a -8.2506 96a -1.8164 4.07
91a -8.0944 95a -2.1428 1.38
93a -6.9055 98a -0.7594 9.77

21 singlet∆E (eV): 5.57Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.4449 94a -3.2376 36.01
86a -9.0125 95a -2.1428 1.41
88a -8.5181 95a -2.1428 17.16
88a -8.5181 96a -1.8164 3.41
89a -8.3952 95a -2.1428 1.29
89a -8.3952 96a -1.8164 1.6
90a -8.2506 95a -2.1428 15.8
90a -8.2506 96a -1.8164 8.46
92a -8.0206 96a -1.8164 1.16
93a -6.9055 98a -0.7594 6.47

22 singlet∆E (eV): 5.65Osc. strength : 9.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.6548 94a -3.2376 69.99
88a -8.5181 95a -2.1428 1.75
89a -8.3952 95a -2.1428 1.9
90a -8.2506 95a -2.1428 2.55
92a -8.0206 96a -1.8164 5.52
93a -6.9055 98a -0.7594 6.21
93a -6.9055 99a -0.3714 2.09

23 singlet∆E (eV): 5.69Osc. strength : 4.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.6548 94a -3.2376 10.61
84a -9.4449 94a -3.2376 1.17
85a -9.2142 94a -3.2376 1.65
86a -9.0125 95a -2.1428 9.24
87a -8.6658 95a -2.1428 1.13
88a -8.5181 95a -2.1428 12.55
88a -8.5181 98a -0.7594 1.53
89a -8.3952 95a -2.1428 11.47
89a -8.3952 96a -1.8164 1.6
90a -8.2506 95a -2.1428 11.94

24 singlet∆E (eV): 5.69Osc. strength : 5.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.0944 95a -2.1428 1.43
91a -8.0944 96a -1.8164 94.28

25 singlet∆E (eV): 5.81Osc. strength : 4.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.0125 96a -1.8164 2.7
88a -8.5181 95a -2.1428 7.04
89a -8.3952 95a -2.1428 4.8
89a -8.3952 96a -1.8164 60.43
90a -8.2506 96a -1.8164 5.86
92a -8.0206 95a -2.1428 1.74
92a -8.0206 98a -0.7594 1.47
93a -6.9055 99a -0.3714 5.42

26 singlet∆E (eV): 5.89Osc. strength : 2.30E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.9144 94a -3.2376 2.5
85a -9.2142 94a -3.2376 1.74
85a -9.2142 95a -2.1428 2.32
87a -8.6658 96a -1.8164 3.76
88a -8.5181 95a -2.1428 5.45
88a -8.5181 96a -1.8164 11.79
89a -8.3952 95a -2.1428 1.36
89a -8.3952 96a -1.8164 7.06
90a -8.2506 95a -2.1428 6.88
90a -8.2506 96a -1.8164 9.07

27 singlet∆E (eV): 5.94Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.9144 94a -3.2376 8.54
86a -9.0125 95a -2.1428 1
88a -8.5181 95a -2.1428 1.19
88a -8.5181 96a -1.8164 46.73
88a -8.5181 98a -0.7594 1.05
88a -8.5181 100a 0.3258 1.77
89a -8.3952 96a -1.8164 1.15
89a -8.3952 98a -0.7594 1.17
89a -8.3952 100a 0.3258 1.04
90a -8.2506 96a -1.8164 1.44

28 singlet∆E (eV): 6.00Osc. strength : 6.26E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.6894 94a -3.2376 2.01
79a -10.5015 94a -3.2376 4.23
81a -10.3974 94a -3.2376 3.91
82a -9.9144 94a -3.2376 75.34
82a -9.9144 95a -2.1428 1.01
88a -8.5181 95a -2.1428 1.11
88a -8.5181 96a -1.8164 2.3
93a -6.9055 99a -0.3714 3.96

29 singlet∆E (eV): 6.04Osc. strength : 1.27E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.5015 94a -3.2376 1.49
80a -10.4252 94a -3.2376 2.44
85a -9.2142 94a -3.2376 1.5
85a -9.2142 95a -2.1428 1.78
86a -9.0125 95a -2.1428 1.34
87a -8.6658 95a -2.1428 35.79
87a -8.6658 96a -1.8164 7.03
88a -8.5181 96a -1.8164 1.2
89a -8.3952 96a -1.8164 2.39
90a -8.2506 96a -1.8164 15.26

30 singlet∆E (eV): 6.06Osc. strength : 1.57E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.4252 94a -3.2376 1.05
81a -10.3974 94a -3.2376 2.71
82a -9.9144 94a -3.2376 1.82
85a -9.2142 94a -3.2376 1.71
87a -8.6658 95a -2.1428 22.6
87a -8.6658 96a -1.8164 20.25
88a -8.5181 96a -1.8164 2.16
90a -8.2506 95a -2.1428 1.42
90a -8.2506 96a -1.8164 15.48
90a -8.2506 97a -1.0004 1.85

31 singlet∆E (eV): 6.08Osc. strength : 5.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.5015 94a -3.2376 1.31
81a -10.3974 94a -3.2376 3.41
85a -9.2142 95a -2.1428 1.65
85a -9.2142 96a -1.8164 1.04
86a -9.0125 95a -2.1428 1.89
87a -8.6658 95a -2.1428 4.16
88a -8.5181 95a -2.1428 8.5
88a -8.5181 96a -1.8164 6.1
88a -8.5181 97a -1.0004 1.28
88a -8.5181 98a -0.7594 4.88

32 singlet∆E (eV): 6.15Osc. strength : 2.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.6894 94a -3.2376 4.82
78a -10.6894 95a -2.1428 2.02
79a -10.5015 94a -3.2376 57.75
81a -10.3974 94a -3.2376 14.84
82a -9.9144 94a -3.2376 6.63
87a -8.6658 95a -2.1428 1.47
90a -8.2506 96a -1.8164 1.12
91a -8.0944 97a -1.0004 1.16
92a -8.0206 97a -1.0004 1.51

33 singlet∆E (eV): 6.18Osc. strength : 2.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.6894 94a -3.2376 4.09
79a -10.5015 94a -3.2376 11.7
80a -10.4252 94a -3.2376 4.81
81a -10.3974 94a -3.2376 52.21
81a -10.3974 95a -2.1428 3.48
85a -9.2142 95a -2.1428 8.03
86a -9.0125 95a -2.1428 1.39
92a -8.0206 100a 0.3258 1.19
93a -6.9055 100a 0.3258 1.28

34 singlet∆E (eV): 6.22Osc. strength : 3.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.6894 94a -3.2376 1.71
80a -10.4252 94a -3.2376 1.38
81a -10.3974 94a -3.2376 2.03
85a -9.2142 95a -2.1428 1.91
85a -9.2142 97a -1.0004 1.5
88a -8.5181 97a -1.0004 4.95
89a -8.3952 97a -1.0004 1.18
90a -8.2506 96a -1.8164 1.22
90a -8.2506 97a -1.0004 1.25
90a -8.2506 98a -0.7594 1.5

35 singlet∆E (eV): 6.31Osc. strength : 2.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.6894 94a -3.2376 38.77
79a -10.5015 94a -3.2376 4.11
79a -10.5015 95a -2.1428 3.53
80a -10.4252 94a -3.2376 26.4
85a -9.2142 95a -2.1428 10.64
91a -8.0944 99a -0.3714 2.42
92a -8.0206 97a -1.0004 1.27
93a -6.9055 100a 0.3258 1.14

36 singlet∆E (eV): 6.39Osc. strength : 6.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.6894 94a -3.2376 5.44
79a -10.5015 94a -3.2376 8.99
81a -10.3974 94a -3.2376 4.11
85a -9.2142 94a -3.2376 1.32
85a -9.2142 95a -2.1428 30.74
85a -9.2142 96a -1.8164 1.36
86a -9.0125 95a -2.1428 7.38
86a -9.0125 96a -1.8164 17.24
89a -8.3952 96a -1.8164 2.4
90a -8.2506 97a -1.0004 1.52

37 singlet∆E (eV): 6.42Osc. strength : 2.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.6894 94a -3.2376 11.95
79a -10.5015 94a -3.2376 1.66
80a -10.4252 94a -3.2376 1.46
81a -10.3974 94a -3.2376 1.05
85a -9.2142 95a -2.1428 15.39
85a -9.2142 96a -1.8164 6.23
86a -9.0125 95a -2.1428 3.89
86a -9.0125 96a -1.8164 32.1
89a -8.3952 96a -1.8164 2.36
90a -8.2506 97a -1.0004 1.63

38 singlet∆E (eV): 6.52Osc. strength : 7.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.6894 94a -3.2376 5.01
80a -10.4252 94a -3.2376 7.48
81a -10.3974 94a -3.2376 1.15
85a -9.2142 95a -2.1428 3.94
85a -9.2142 96a -1.8164 26.09
86a -9.0125 95a -2.1428 3.53
86a -9.0125 96a -1.8164 18.69
88a -8.5181 96a -1.8164 3.53
90a -8.2506 97a -1.0004 8.52
90a -8.2506 98a -0.7594 6.27

39 singlet∆E (eV): 6.53Osc. strength : 1.44E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.6894 94a -3.2376 5.06
80a -10.4252 94a -3.2376 15.6
81a -10.3974 94a -3.2376 1.69
86a -9.0125 96a -1.8164 2.28
88a -8.5181 97a -1.0004 3.73
88a -8.5181 98a -0.7594 3.96
89a -8.3952 95a -2.1428 1.45
89a -8.3952 98a -0.7594 1.83
90a -8.2506 98a -0.7594 1.18
91a -8.0944 97a -1.0004 2.66

40 singlet∆E (eV): 6.58Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.0690 94a -3.2376 1.91
84a -9.4449 94a -3.2376 1.23
84a -9.4449 95a -2.1428 31.06
84a -9.4449 96a -1.8164 24.11
86a -9.0125 98a -0.7594 1.1
88a -8.5181 100a 0.3258 1.69
89a -8.3952 97a -1.0004 4.87
89a -8.3952 98a -0.7594 8.44
90a -8.2506 98a -0.7594 1.08
91a -8.0944 97a -1.0004 1.3

41 singlet∆E (eV): 6.59Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.4449 95a -2.1428 21.79
84a -9.4449 96a -1.8164 15.45
85a -9.2142 96a -1.8164 1.13
86a -9.0125 96a -1.8164 2.47
88a -8.5181 100a 0.3258 1.12
89a -8.3952 97a -1.0004 8.15
89a -8.3952 98a -0.7594 12.1
91a -8.0944 97a -1.0004 2.34
93a -6.9055 100a 0.3258 21.36

42 singlet∆E (eV): 6.66Osc. strength : 6.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.6894 94a -3.2376 1.76
80a -10.4252 94a -3.2376 3.02
85a -9.2142 96a -1.8164 18.1
86a -9.0125 95a -2.1428 1.04
86a -9.0125 98a -0.7594 1.8
88a -8.5181 97a -1.0004 6.37
88a -8.5181 98a -0.7594 9.35
89a -8.3952 97a -1.0004 15.52
89a -8.3952 98a -0.7594 7.37
90a -8.2506 97a -1.0004 4

43 singlet∆E (eV): 6.70Osc. strength : 6.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.2142 96a -1.8164 6.66
90a -8.2506 97a -1.0004 31.52
90a -8.2506 98a -0.7594 3.38
91a -8.0944 97a -1.0004 12.53
91a -8.0944 98a -0.7594 23.84
92a -8.0206 97a -1.0004 9.15
92a -8.0206 98a -0.7594 4.62
92a -8.0206 99a -0.3714 1.19

44 singlet∆E (eV): 6.74Osc. strength : 3.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.4252 94a -3.2376 2.04
89a -8.3952 97a -1.0004 1.43
90a -8.2506 97a -1.0004 30.38
90a -8.2506 98a -0.7594 6.76
91a -8.0944 97a -1.0004 5.72
91a -8.0944 98a -0.7594 36.65
91a -8.0944 99a -0.3714 5.47
92a -8.0206 97a -1.0004 1.96
93a -6.9055 100a 0.3258 1.31

45 singlet∆E (eV): 6.76Osc. strength : 3.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.4252 95a -2.1428 1.86
83a -9.6548 95a -2.1428 17.5
85a -9.2142 95a -2.1428 1.53
85a -9.2142 96a -1.8164 3.15
88a -8.5181 97a -1.0004 2.26
88a -8.5181 98a -0.7594 1.66
89a -8.3952 97a -1.0004 1.88
91a -8.0944 97a -1.0004 1.81
91a -8.0944 98a -0.7594 1.07
92a -8.0206 98a -0.7594 6.11

46 singlet∆E (eV): 6.79Osc. strength : 2.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -12.0230 94a -3.2376 2.15
77a -11.0690 94a -3.2376 59.87
77a -11.0690 95a -2.1428 2.2
86a -9.0125 96a -1.8164 1.81
88a -8.5181 98a -0.7594 1.32
88a -8.5181 100a 0.3258 1.37
89a -8.3952 97a -1.0004 17.83
92a -8.0206 100a 0.3258 1.12

47 singlet∆E (eV): 6.81Osc. strength : 2.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.2921 94a -3.2376 2.92
77a -11.0690 94a -3.2376 7.86
83a -9.6548 95a -2.1428 3.32
85a -9.2142 97a -1.0004 1.31
87a -8.6658 97a -1.0004 1.32
88a -8.5181 97a -1.0004 3.58
88a -8.5181 99a -0.3714 1.53
88a -8.5181 100a 0.3258 3.46
89a -8.3952 97a -1.0004 1.69
89a -8.3952 99a -0.3714 1.53

48 singlet∆E (eV): 6.83Osc. strength : 2.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.0690 94a -3.2376 10.83
83a -9.6548 95a -2.1428 4
85a -9.2142 96a -1.8164 3.32
87a -8.6658 97a -1.0004 2.97
87a -8.6658 98a -0.7594 2.75
88a -8.5181 97a -1.0004 1.86
88a -8.5181 98a -0.7594 3.22
88a -8.5181 100a 0.3258 1.3
89a -8.3952 97a -1.0004 29.19
89a -8.3952 98a -0.7594 16.27

49 singlet∆E (eV): 6.87Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.6894 94a -3.2376 1.49
80a -10.4252 94a -3.2376 6.09
84a -9.4449 96a -1.8164 1.05
85a -9.2142 96a -1.8164 6.07
88a -8.5181 97a -1.0004 11.21
88a -8.5181 100a 0.3258 4.22
89a -8.3952 97a -1.0004 2.47
89a -8.3952 98a -0.7594 10.1
89a -8.3952 100a 0.3258 2.41
90a -8.2506 97a -1.0004 1.32

50 singlet∆E (eV): 6.89Osc. strength : 4.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.6894 94a -3.2376 2.67
80a -10.4252 94a -3.2376 6.48
82a -9.9144 95a -2.1428 1.39
82a -9.9144 96a -1.8164 1.24
83a -9.6548 95a -2.1428 3.16
85a -9.2142 95a -2.1428 2.79
87a -8.6658 97a -1.0004 8.29
87a -8.6658 98a -0.7594 14.58
88a -8.5181 96a -1.8164 1.25
88a -8.5181 97a -1.0004 3.78

51 singlet∆E (eV): 6.90Osc. strength : 2.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.2921 94a -3.2376 1.64
80a -10.4252 95a -2.1428 1.9
83a -9.6548 95a -2.1428 8.15
85a -9.2142 96a -1.8164 1.1
85a -9.2142 97a -1.0004 4.17
86a -9.0125 97a -1.0004 1.17
88a -8.5181 97a -1.0004 20.53
88a -8.5181 100a 0.3258 1.23
89a -8.3952 97a -1.0004 5.67
89a -8.3952 98a -0.7594 3.99

52 singlet∆E (eV): 6.91Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.6548 95a -2.1428 26.66
84a -9.4449 95a -2.1428 1.53
84a -9.4449 96a -1.8164 2.84
87a -8.6658 97a -1.0004 7.04
87a -8.6658 98a -0.7594 7.85
88a -8.5181 97a -1.0004 1.48
89a -8.3952 98a -0.7594 1.05
89a -8.3952 99a -0.3714 1.48
92a -8.0206 99a -0.3714 1.5
93a -6.9055 101a 0.8012 21.39

53 singlet∆E (eV): 6.92Osc. strength : 7.73E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.9144 95a -2.1428 1.71
84a -9.4449 95a -2.1428 37.24
84a -9.4449 96a -1.8164 49.6
84a -9.4449 98a -0.7594 1.03
89a -8.3952 98a -0.7594 1.61

54 singlet∆E (eV): 6.98Osc. strength : 5.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.2921 94a -3.2376 1.32
77a -11.0690 94a -3.2376 1.14
85a -9.2142 96a -1.8164 3.43
86a -9.0125 98a -0.7594 1.1
87a -8.6658 97a -1.0004 11.29
87a -8.6658 98a -0.7594 8.22
88a -8.5181 97a -1.0004 1.07
88a -8.5181 98a -0.7594 7.24
88a -8.5181 99a -0.3714 1.27
89a -8.3952 98a -0.7594 2.35

55 singlet∆E (eV): 7.02Osc. strength : 4.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.5958 94a -3.2376 1.73
76a -11.2921 94a -3.2376 25.84
77a -11.0690 94a -3.2376 2.58
78a -10.6894 95a -2.1428 1.45
79a -10.5015 96a -1.8164 1.23
80a -10.4252 95a -2.1428 2.26
86a -9.0125 98a -0.7594 1.45
87a -8.6658 97a -1.0004 5.4
87a -8.6658 98a -0.7594 7.22
88a -8.5181 98a -0.7594 6.3

56 singlet∆E (eV): 7.06Osc. strength : 6.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.2921 94a -3.2376 1.18
79a -10.5015 95a -2.1428 2.31
80a -10.4252 94a -3.2376 1.89
83a -9.6548 95a -2.1428 3.74
83a -9.6548 96a -1.8164 1.67
85a -9.2142 96a -1.8164 2.3
86a -9.0125 99a -0.3714 1.4
87a -8.6658 98a -0.7594 2.03
88a -8.5181 98a -0.7594 20.51
88a -8.5181 99a -0.3714 2.51

57 singlet∆E (eV): 7.08Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.2921 94a -3.2376 6.89
78a -10.6894 95a -2.1428 1.44
82a -9.9144 95a -2.1428 22.89
82a -9.9144 96a -1.8164 4.6
83a -9.6548 95a -2.1428 11.54
83a -9.6548 96a -1.8164 9.34
88a -8.5181 98a -0.7594 3.19
90a -8.2506 100a 0.3258 1.73
93a -6.9055 102a 0.8854 16.93
93a -6.9055 105a 1.4554 2.01

58 singlet∆E (eV): 7.10Osc. strength : 1.05E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.5958 94a -3.2376 6.91
76a -11.2921 94a -3.2376 27.78
78a -10.6894 94a -3.2376 1.49
78a -10.6894 95a -2.1428 1.82
79a -10.5015 95a -2.1428 1.05
83a -9.6548 95a -2.1428 2.75
86a -9.0125 97a -1.0004 1.2
86a -9.0125 98a -0.7594 2.11
87a -8.6658 97a -1.0004 5.2
87a -8.6658 98a -0.7594 1.87

59 singlet∆E (eV): 7.14Osc. strength : 4.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.2921 94a -3.2376 1.29
82a -9.9144 95a -2.1428 10.01
82a -9.9144 96a -1.8164 3.3
89a -8.3952 99a -0.3714 1.89
92a -8.0206 99a -0.3714 1.06
93a -6.9055 101a 0.8012 8.59
93a -6.9055 102a 0.8854 16.9
93a -6.9055 103a 1.0711 40.35
93a -6.9055 105a 1.4554 3.96
93a -6.9055 107a 1.7516 1.39

60 singlet∆E (eV): 7.20Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6235 94a -3.2376 1.29
78a -10.6894 96a -1.8164 1.01
80a -10.4252 95a -2.1428 9.74
81a -10.3974 95a -2.1428 1.79
82a -9.9144 95a -2.1428 4.67
82a -9.9144 96a -1.8164 9.05
83a -9.6548 96a -1.8164 51.71
85a -9.2142 96a -1.8164 1.94
89a -8.3952 99a -0.3714 1.15
93a -6.9055 102a 0.8854 3.38

61 singlet∆E (eV): 7.20Osc. strength : 1.97E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.4252 95a -2.1428 5.88
80a -10.4252 96a -1.8164 1.03
82a -9.9144 95a -2.1428 21.87
85a -9.2142 96a -1.8164 1.71
87a -8.6658 97a -1.0004 7.13
87a -8.6658 98a -0.7594 1.5
88a -8.5181 97a -1.0004 2.77
89a -8.3952 99a -0.3714 2.42
90a -8.2506 98a -0.7594 7.62
90a -8.2506 99a -0.3714 1.67

62 singlet∆E (eV): 7.23Osc. strength : 2.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.9144 95a -2.1428 2.27
85a -9.2142 97a -1.0004 2.41
86a -9.0125 97a -1.0004 2.39
87a -8.6658 97a -1.0004 35.84
87a -8.6658 98a -0.7594 31.34
88a -8.5181 97a -1.0004 3.5
88a -8.5181 98a -0.7594 3.92
90a -8.2506 98a -0.7594 1.13
90a -8.2506 99a -0.3714 1.1
90a -8.2506 100a 0.3258 3.47

63 singlet∆E (eV): 7.27Osc. strength : 2.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.5958 94a -3.2376 3.76
79a -10.5015 95a -2.1428 4.14
80a -10.4252 95a -2.1428 2.27
81a -10.3974 95a -2.1428 10.72
82a -9.9144 96a -1.8164 2.55
83a -9.6548 96a -1.8164 4.77
86a -9.0125 97a -1.0004 6.65
86a -9.0125 98a -0.7594 3.23
88a -8.5181 97a -1.0004 1.66
89a -8.3952 98a -0.7594 3.16

64 singlet∆E (eV): 7.30Osc. strength : 5.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.1036 94a -3.2376 1.69
71a -12.0230 94a -3.2376 1.32
72a -11.9729 94a -3.2376 3.12
73a -11.8575 94a -3.2376 2.62
75a -11.5958 94a -3.2376 10.62
76a -11.2921 94a -3.2376 7.77
76a -11.2921 95a -2.1428 1.76
78a -10.6894 95a -2.1428 2.84
78a -10.6894 96a -1.8164 5.53
79a -10.5015 96a -1.8164 9.51

65 singlet∆E (eV): 7.32Osc. strength : 3.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.5958 94a -3.2376 2.2
78a -10.6894 96a -1.8164 1.98
79a -10.5015 95a -2.1428 1.18
79a -10.5015 96a -1.8164 1.35
81a -10.3974 95a -2.1428 16.88
82a -9.9144 95a -2.1428 1.57
82a -9.9144 96a -1.8164 2.77
83a -9.6548 96a -1.8164 2.04
86a -9.0125 97a -1.0004 6.23
88a -8.5181 99a -0.3714 1.21

66 singlet∆E (eV): 7.32Osc. strength : 6.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.6894 94a -3.2376 1.15
78a -10.6894 96a -1.8164 1.64
79a -10.5015 95a -2.1428 6.8
80a -10.4252 95a -2.1428 3.35
81a -10.3974 95a -2.1428 19.56
86a -9.0125 97a -1.0004 44.36
86a -9.0125 98a -0.7594 3.7
87a -8.6658 98a -0.7594 1.63
88a -8.5181 97a -1.0004 1.39
89a -8.3952 98a -0.7594 2.06

67 singlet∆E (eV): 7.33Osc. strength : 4.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -12.0230 94a -3.2376 1.37
72a -11.9729 94a -3.2376 2.2
73a -11.8575 94a -3.2376 3.98
75a -11.5958 94a -3.2376 14.35
76a -11.2921 94a -3.2376 2.67
78a -10.6894 95a -2.1428 1.76
78a -10.6894 96a -1.8164 1.76
79a -10.5015 95a -2.1428 2.1
79a -10.5015 96a -1.8164 1.48
80a -10.4252 95a -2.1428 7.62

68 singlet∆E (eV): 7.36Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.1036 94a -3.2376 1.52
72a -11.9729 94a -3.2376 2.27
73a -11.8575 94a -3.2376 3.44
75a -11.5958 94a -3.2376 7.33
78a -10.6894 94a -3.2376 1.93
78a -10.6894 96a -1.8164 5.46
79a -10.5015 95a -2.1428 31.54
79a -10.5015 96a -1.8164 1.06
80a -10.4252 96a -1.8164 1.05
81a -10.3974 94a -3.2376 1.26

69 singlet∆E (eV): 7.37Osc. strength : 5.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.5015 95a -2.1428 1.85
81a -10.3974 95a -2.1428 3.96
85a -9.2142 97a -1.0004 34.01
87a -8.6658 97a -1.0004 7.6
87a -8.6658 98a -0.7594 4.74
88a -8.5181 97a -1.0004 13.16
88a -8.5181 98a -0.7594 8.85
89a -8.3952 97a -1.0004 1.68
90a -8.2506 99a -0.3714 4.05
91a -8.0944 99a -0.3714 7.18

70 singlet∆E (eV): 7.40Osc. strength : 9.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.1036 94a -3.2376 1.16
72a -11.9729 94a -3.2376 4.73
74a -11.6235 94a -3.2376 3.91
75a -11.5958 94a -3.2376 26.71
75a -11.5958 95a -2.1428 2.57
76a -11.2921 94a -3.2376 2
78a -10.6894 94a -3.2376 1.13
78a -10.6894 95a -2.1428 1.89
78a -10.6894 96a -1.8164 1.62
79a -10.5015 95a -2.1428 7.71

71 singlet∆E (eV): 7.42Osc. strength : 2.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -11.9729 94a -3.2376 1.38
74a -11.6235 94a -3.2376 8.8
75a -11.5958 94a -3.2376 3.12
78a -10.6894 96a -1.8164 1.15
80a -10.4252 95a -2.1428 20.47
82a -9.9144 95a -2.1428 11.06
82a -9.9144 96a -1.8164 24.61
85a -9.2142 98a -0.7594 1.13
86a -9.0125 97a -1.0004 1.5
86a -9.0125 98a -0.7594 1.08

72 singlet∆E (eV): 7.43Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -11.9729 94a -3.2376 1.24
73a -11.8575 94a -3.2376 1.18
80a -10.4252 95a -2.1428 1.53
83a -9.6548 96a -1.8164 1.12
86a -9.0125 97a -1.0004 6.82
86a -9.0125 98a -0.7594 24.17
88a -8.5181 99a -0.3714 3.72
92a -8.0206 99a -0.3714 1.57
93a -6.9055 101a 0.8012 3.56
93a -6.9055 102a 0.8854 2.84

73 singlet∆E (eV): 7.44Osc. strength : 7.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6235 94a -3.2376 2.1
75a -11.5958 94a -3.2376 1.7
79a -10.5015 95a -2.1428 1.4
79a -10.5015 96a -1.8164 1.08
80a -10.4252 95a -2.1428 4.76
80a -10.4252 96a -1.8164 1.12
81a -10.3974 95a -2.1428 1.37
82a -9.9144 95a -2.1428 2.02
82a -9.9144 96a -1.8164 5.77
83a -9.6548 96a -1.8164 1.77

74 singlet∆E (eV): 7.46Osc. strength : 2.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.1036 94a -3.2376 2.16
72a -11.9729 94a -3.2376 5.72
73a -11.8575 94a -3.2376 7.1
74a -11.6235 94a -3.2376 11.75
78a -10.6894 95a -2.1428 3.82
78a -10.6894 96a -1.8164 1.28
79a -10.5015 95a -2.1428 10.42
79a -10.5015 96a -1.8164 6.04
82a -9.9144 96a -1.8164 3.12
85a -9.2142 97a -1.0004 2.97

75 singlet∆E (eV): 7.49Osc. strength : 2.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.1036 94a -3.2376 1.39
72a -11.9729 94a -3.2376 5.27
73a -11.8575 94a -3.2376 5.29
74a -11.6235 94a -3.2376 3.99
75a -11.5958 94a -3.2376 1.78
76a -11.2921 94a -3.2376 1.35
78a -10.6894 95a -2.1428 2.25
79a -10.5015 95a -2.1428 3.25
79a -10.5015 96a -1.8164 2
85a -9.2142 98a -0.7594 5.23

76 singlet∆E (eV): 7.56Osc. strength : 1.16E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6235 94a -3.2376 1.91
80a -10.4252 95a -2.1428 1.45
85a -9.2142 97a -1.0004 2.59
85a -9.2142 98a -0.7594 5.02
85a -9.2142 99a -0.3714 1.27
86a -9.0125 99a -0.3714 1.03
87a -8.6658 100a 0.3258 1.19
88a -8.5181 99a -0.3714 10.28
88a -8.5181 100a 0.3258 8.19
89a -8.3952 99a -0.3714 2.29

77 singlet∆E (eV): 7.60Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.6894 95a -2.1428 1.86
85a -9.2142 97a -1.0004 1.35
85a -9.2142 98a -0.7594 4.67
87a -8.6658 100a 0.3258 10.58
87a -8.6658 102a 0.8854 1.16
88a -8.5181 99a -0.3714 1.93
88a -8.5181 100a 0.3258 3.35
92a -8.0206 100a 0.3258 4.01
93a -6.9055 102a 0.8854 1.07
93a -6.9055 104a 1.2976 4.38

78 singlet∆E (eV): 7.62Osc. strength : 4.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -11.9729 94a -3.2376 2.47
74a -11.6235 94a -3.2376 9
76a -11.2921 94a -3.2376 1.01
78a -10.6894 95a -2.1428 2.79
85a -9.2142 98a -0.7594 1.56
87a -8.6658 100a 0.3258 14.52
87a -8.6658 101a 0.8012 1.61
87a -8.6658 102a 0.8854 1.69
90a -8.2506 100a 0.3258 7.58
92a -8.0206 100a 0.3258 1.06

79 singlet∆E (eV): 7.63Osc. strength : 6.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -11.9729 94a -3.2376 8.15
73a -11.8575 94a -3.2376 5.12
74a -11.6235 94a -3.2376 26.05
75a -11.5958 94a -3.2376 4.17
79a -10.5015 96a -1.8164 1.38
85a -9.2142 97a -1.0004 2.16
85a -9.2142 98a -0.7594 1.39
87a -8.6658 100a 0.3258 18.29
87a -8.6658 102a 0.8854 1.34
88a -8.5181 99a -0.3714 1.79

80 singlet∆E (eV): 7.65Osc. strength : 2.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -12.0230 94a -3.2376 1.06
72a -11.9729 94a -3.2376 1.75
74a -11.6235 94a -3.2376 1.55
79a -10.5015 96a -1.8164 1.28
84a -9.4449 98a -0.7594 1.97
86a -9.0125 99a -0.3714 1.65
87a -8.6658 100a 0.3258 6.91
87a -8.6658 101a 0.8012 1.1
88a -8.5181 99a -0.3714 4.7
90a -8.2506 99a -0.3714 1

81 singlet∆E (eV): 7.68Osc. strength : 8.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -12.0230 94a -3.2376 4.12
72a -11.9729 94a -3.2376 1.27
73a -11.8575 94a -3.2376 2.78
78a -10.6894 95a -2.1428 9.16
78a -10.6894 96a -1.8164 2.62
88a -8.5181 99a -0.3714 1.26
90a -8.2506 100a 0.3258 1
92a -8.0206 104a 1.2976 1.06
93a -6.9055 104a 1.2976 18.73
93a -6.9055 107a 1.7516 34.58

82 singlet∆E (eV): 7.69Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -12.0230 94a -3.2376 3.75
72a -11.9729 94a -3.2376 5.02
73a -11.8575 94a -3.2376 2.48
74a -11.6235 94a -3.2376 1.84
76a -11.2921 95a -2.1428 1.18
77a -11.0690 96a -1.8164 1.25
78a -10.6894 95a -2.1428 17.99
78a -10.6894 96a -1.8164 2.68
81a -10.3974 97a -1.0004 3.95
84a -9.4449 98a -0.7594 1.34

83 singlet∆E (eV): 7.71Osc. strength : 6.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -11.9729 94a -3.2376 1.73
73a -11.8575 94a -3.2376 1.56
75a -11.5958 94a -3.2376 1.46
78a -10.6894 95a -2.1428 17.75
78a -10.6894 96a -1.8164 4.7
79a -10.5015 95a -2.1428 1.52
79a -10.5015 96a -1.8164 2.96
79a -10.5015 97a -1.0004 1.4
81a -10.3974 97a -1.0004 10.5
81a -10.3974 98a -0.7594 1.52

84 singlet∆E (eV): 7.73Osc. strength : 4.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -11.9729 94a -3.2376 1.02
74a -11.6235 94a -3.2376 1.86
78a -10.6894 95a -2.1428 2.04
85a -9.2142 98a -0.7594 1.3
85a -9.2142 99a -0.3714 4.36
86a -9.0125 99a -0.3714 32.64
87a -8.6658 99a -0.3714 28.39
87a -8.6658 100a 0.3258 1.16
88a -8.5181 99a -0.3714 6.8
89a -8.3952 99a -0.3714 2.05

85 singlet∆E (eV): 7.73Osc. strength : 9.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -12.0230 94a -3.2376 5.39
72a -11.9729 94a -3.2376 3.8
73a -11.8575 94a -3.2376 3.43
77a -11.0690 95a -2.1428 1.12
77a -11.0690 96a -1.8164 2.54
78a -10.6894 95a -2.1428 6.46
80a -10.4252 96a -1.8164 3.3
80a -10.4252 97a -1.0004 1.16
81a -10.3974 97a -1.0004 16.16
81a -10.3974 98a -0.7594 1.74

86 singlet∆E (eV): 7.77Osc. strength : 8.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -12.0230 94a -3.2376 14.6
72a -11.9729 94a -3.2376 4.24
73a -11.8575 94a -3.2376 8.4
74a -11.6235 94a -3.2376 4.1
75a -11.5958 94a -3.2376 1.52
76a -11.2921 94a -3.2376 1.18
77a -11.0690 96a -1.8164 1.41
78a -10.6894 95a -2.1428 5.17
80a -10.4252 96a -1.8164 3.64
81a -10.3974 96a -1.8164 1.16

87 singlet∆E (eV): 7.78Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -12.0230 94a -3.2376 2.58
72a -11.9729 94a -3.2376 4.23
78a -10.6894 96a -1.8164 1.75
80a -10.4252 95a -2.1428 2.97
80a -10.4252 96a -1.8164 17.25
85a -9.2142 98a -0.7594 4.76
86a -9.0125 99a -0.3714 18.26
87a -8.6658 99a -0.3714 1.31
88a -8.5181 99a -0.3714 8.02
89a -8.3952 99a -0.3714 4.05

88 singlet∆E (eV): 7.79Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.1036 94a -3.2376 1.2
71a -12.0230 94a -3.2376 6.29
73a -11.8575 94a -3.2376 3.1
77a -11.0690 96a -1.8164 2.57
81a -10.3974 97a -1.0004 2.34
84a -9.4449 97a -1.0004 24.4
84a -9.4449 98a -0.7594 31.36
84a -9.4449 99a -0.3714 1.04
85a -9.2142 98a -0.7594 5.13
87a -8.6658 99a -0.3714 4.72

89 singlet∆E (eV): 7.83Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.1036 94a -3.2376 7.59
71a -12.0230 94a -3.2376 6.39
72a -11.9729 94a -3.2376 6.97
73a -11.8575 94a -3.2376 3.72
80a -10.4252 96a -1.8164 6.4
81a -10.3974 97a -1.0004 2.13
85a -9.2142 98a -0.7594 1.83
85a -9.2142 99a -0.3714 1.31
86a -9.0125 99a -0.3714 4.89
87a -8.6658 99a -0.3714 25.5

90 singlet∆E (eV): 7.84Osc. strength : 3.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.1036 94a -3.2376 15.41
73a -11.8575 94a -3.2376 8.73
77a -11.0690 95a -2.1428 1.29
78a -10.6894 96a -1.8164 2.29
79a -10.5015 96a -1.8164 1.53
80a -10.4252 96a -1.8164 24.48
81a -10.3974 96a -1.8164 1.42
81a -10.3974 97a -1.0004 3.16
86a -9.0125 99a -0.3714 8.91
87a -8.6658 99a -0.3714 16.7

91 singlet∆E (eV): 7.85Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -12.0230 94a -3.2376 25.35
72a -11.9729 94a -3.2376 4.96
73a -11.8575 94a -3.2376 21.72
73a -11.8575 95a -2.1428 1.52
74a -11.6235 94a -3.2376 1.12
84a -9.4449 97a -1.0004 5.45
84a -9.4449 98a -0.7594 5.4
85a -9.2142 98a -0.7594 2.15
85a -9.2142 99a -0.3714 1.26
86a -9.0125 99a -0.3714 2.27

92 singlet∆E (eV): 7.86Osc. strength : 4.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.0690 95a -2.1428 1.37
77a -11.0690 96a -1.8164 1.84
78a -10.6894 95a -2.1428 1.08
80a -10.4252 95a -2.1428 3.71
80a -10.4252 96a -1.8164 8.58
81a -10.3974 97a -1.0004 11.97
81a -10.3974 98a -0.7594 1.25
83a -9.6548 97a -1.0004 1.06
85a -9.2142 97a -1.0004 8.74
85a -9.2142 98a -0.7594 4.35

93 singlet∆E (eV): 7.87Osc. strength : 7.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.1036 94a -3.2376 14.9
71a -12.0230 94a -3.2376 6.6
72a -11.9729 94a -3.2376 3.15
74a -11.6235 94a -3.2376 1.93
77a -11.0690 94a -3.2376 1.22
77a -11.0690 95a -2.1428 12.72
77a -11.0690 96a -1.8164 17.43
86a -9.0125 99a -0.3714 1.19
87a -8.6658 100a 0.3258 1.33
88a -8.5181 99a -0.3714 9.38

94 singlet∆E (eV): 7.89Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -12.0230 94a -3.2376 2.04
77a -11.0690 95a -2.1428 3.8
77a -11.0690 96a -1.8164 4.62
81a -10.3974 97a -1.0004 1.03
91a -8.0944 100a 0.3258 2.61
91a -8.0944 101a 0.8012 24.04
91a -8.0944 103a 1.0711 48.92

95 singlet∆E (eV): 7.91Osc. strength : 2.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.1036 94a -3.2376 15.59
71a -12.0230 94a -3.2376 2.26
72a -11.9729 94a -3.2376 5.1
74a -11.6235 94a -3.2376 1.57
77a -11.0690 95a -2.1428 6.25
77a -11.0690 96a -1.8164 8.1
79a -10.5015 97a -1.0004 1.02
80a -10.4252 96a -1.8164 4.73
81a -10.3974 97a -1.0004 6.06
85a -9.2142 97a -1.0004 1.96

96 singlet∆E (eV): 7.91Osc. strength : 1.94E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -12.4346 94a -3.2376 2.17
70a -12.1036 94a -3.2376 3.54
77a -11.0690 95a -2.1428 1.55
77a -11.0690 96a -1.8164 6.91
81a -10.3974 97a -1.0004 3.53
85a -9.2142 97a -1.0004 1.52
85a -9.2142 98a -0.7594 13.58
85a -9.2142 100a 0.3258 1.23
86a -9.0125 99a -0.3714 3.08
87a -8.6658 100a 0.3258 1.2

97 singlet∆E (eV): 7.95Osc. strength : 2.17E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.6894 95a -2.1428 1.17
78a -10.6894 97a -1.0004 20.84
78a -10.6894 98a -0.7594 3.06
79a -10.5015 97a -1.0004 37.53
79a -10.5015 98a -0.7594 3.86
80a -10.4252 97a -1.0004 12.66
80a -10.4252 98a -0.7594 1.18
81a -10.3974 97a -1.0004 1.44
83a -9.6548 97a -1.0004 3.95
86a -9.0125 97a -1.0004 1.65

98 singlet∆E (eV): 7.98Osc. strength : 9.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -12.4346 94a -3.2376 5.81
70a -12.1036 94a -3.2376 1.99
72a -11.9729 94a -3.2376 1.29
75a -11.5958 95a -2.1428 3.97
75a -11.5958 96a -1.8164 1.2
77a -11.0690 95a -2.1428 1.49
78a -10.6894 96a -1.8164 3.82
79a -10.5015 96a -1.8164 1.7
79a -10.5015 97a -1.0004 1.1
81a -10.3974 95a -2.1428 2.57

99 singlet∆E (eV): 7.99Osc. strength : 2.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.3974 96a -1.8164 8.44
91a -8.0944 100a 0.3258 83.04
91a -8.0944 101a 0.8012 1.26
91a -8.0944 103a 1.0711 1.19

100 singlet∆E (eV): 7.99Osc. strength : 4.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -12.4346 94a -3.2376 2.4
70a -12.1036 94a -3.2376 3.72
79a -10.5015 96a -1.8164 1.09
80a -10.4252 96a -1.8164 8.53
81a -10.3974 95a -2.1428 3.28
81a -10.3974 96a -1.8164 45.45
83a -9.6548 97a -1.0004 2.04
91a -8.0944 100a 0.3258 7.93
92a -8.0206 101a 0.8012 9.47
92a -8.0206 102a 0.8854 1

Final results

Total Energy -1295.01040433 Eh
Nuclear Repulsion 2257.69003877 Eh

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