GENERAL INFO

Title: /Principal_dataset/3e 3e-f-cation_methanol__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328799
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C16H18N6O2S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
S1 C22 1.647559
S2 C20 1.648608
C3 C11 1.495447
C3 H42 1.091219
C3 H44 1.094421
C3 H43 1.093337
N4 C23 1.440673
N4 H41 1.028039
N4 H27 1.024639
N4 H28 1.064271
N5 H29 1.071753
N5 H40 1.028438
N5 H30 1.025158
N5 C17 1.436887
O6 C26 1.231456
O7 C16 1.231446
C8 C15 1.508495
C8 H31 1.092688
C8 C12 1.518130
C8 C25 1.505313
C9 C11 1.389680
C9 H32 1.085275
C9 C10 1.388110
C10 H33 1.083874
C10 C12 1.386957
C11 C13 1.394521
C12 C14 1.394406
C13 H34 1.085502
C13 C14 1.383860
C14 H35 1.085979
C15 C16 1.446688
C15 C17 1.348264
C16 N18 1.369617
C17 N19 1.352859
N18 H39 1.014858
N18 C20 1.358971
N19 H38 1.015456
N19 C20 1.360998
N21 C23 1.350263
N21 H37 1.015324
N21 C22 1.362531
C22 N24 1.358967
C23 C25 1.349710
N24 H36 1.015270
N24 C26 1.370669
C25 C26 1.444044

Solvation input

CPCM Dielectric -0.37025987Eh

Parameters:
Epsilon 32.6130
Refrac 1.3288
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1894.34094031 Eh
Nuclear Repulsion 2720.19993741 Eh
Electronic Energy -4614.54087772 Eh
One Electron Energy -7949.38887735 Eh
Two Electron Energy 3334.84799963 Eh
Potential Energy -3781.40920259 Eh
Kinetic Energy 1887.06826229 Eh
Virial Ratio 2.00385396

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 7.71459 -7.52012 0.19447
y 1.77780 -3.69274 -1.91494
z 24.04726 -22.76342 1.28384
μ [Debye] 5.88088

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root Spin Total energy (au) ∆E (eV) ∆E (cm-1) nm osc. strength Transition dipole moment
x y z Total
GS Singlet -69.616734 0.00 0 0.0000
1 singlet -69.480367 3.71 29929 334.128 2.12E-04 -3.75E-02 9.06E-03 2.91E-02 4.83E-02
2 singlet -69.479740 3.73 30067 332.599 9.37E-05 2.97E-02 -6.00E-03 1.03E-02 3.20E-02
3 singlet -69.471300 3.96 31919 313.297 1.28E-01 -1.00 5.48E-01 7.64E-02 1.15
4 singlet -69.467643 4.06 32722 305.612 1.72E-01 -9.41E-01 6.25E-01 6.74E-01 1.31
5 singlet -69.464401 4.15 33433 299.108 1.05E-02 -1.26E-01 1.33E-01 -2.64E-01 3.21E-01
6 singlet -69.462511 4.20 33848 295.443 3.58E-04 -2.01E-02 5.55E-02 -2.02E-03 5.90E-02
7 singlet -69.461775 4.22 34009 294.041 7.85E-04 -2.70E-02 1.02E-02 -8.22E-02 8.71E-02
8 singlet -69.460163 4.26 34363 291.011 8.65E-03 2.85E-01 -9.62E-03 3.53E-02 2.88E-01
9 singlet -69.454827 4.41 35534 281.421 1.25E-02 -1.60E-02 2.38E-02 -3.40E-01 3.41E-01
10 singlet -69.450857 4.51 36406 274.686 9.12E-03 -2.67E-01 3.30E-02 9.92E-02 2.87E-01
11 singlet -69.450739 4.52 36431 274.491 2.89E-02 -5.07E-01 7.91E-03 6.39E-02 5.11E-01
12 singlet -69.450474 4.52 36490 274.054 8.65E-02 8.61E-01 -6.03E-02 -1.86E-01 8.83E-01
13 singlet -69.448607 4.57 36899 271.010 2.76E-03 -1.50E-01 -8.31E-03 4.54E-02 1.57E-01
14 singlet -69.443684 4.71 37980 263.300 1.04E-01 9.47E-01 -9.79E-02 2.16E-03 9.52E-01
15 singlet -69.441581 4.77 38441 260.139 7.63E-02 7.21E-01 -2.09E-01 -2.99E-01 8.08E-01
16 singlet -69.439587 4.82 38879 257.210 3.80E-01 -1.76 3.11E-01 1.11E-01 1.79
17 singlet -69.437841 4.87 39262 254.700 1.42E-01 -3.04E-01 2.94E-02 1.05 1.09
18 singlet -69.432319 5.02 40474 247.073 1.01E-01 -1.08E-01 6.88E-02 -9.00E-01 9.09E-01
19 singlet -69.431347 5.04 40688 245.778 5.04E-03 -6.55E-02 -2.09E-02 1.89E-01 2.01E-01
20 singlet -69.428798 5.11 41247 242.444 5.83E-02 -1.98E-01 4.87E-02 -6.50E-01 6.82E-01
21 singlet -69.427968 5.14 41429 241.379 2.94E-01 -2.29E-01 2.80E-03 1.51 1.53
22 singlet -69.425250 5.21 42026 237.953 2.60E-01 -1.32 5.06E-01 -1.91E-01 1.42
23 singlet -69.423853 5.25 42332 236.228 2.36E-02 -9.94E-02 1.48E-02 4.17E-01 4.29E-01
24 singlet -69.421702 5.31 42804 233.624 4.29E-03 1.31E-01 -4.75E-02 -1.16E-01 1.81E-01
25 singlet -69.418173 5.40 43579 229.472 1.77E-02 3.09E-01 -1.61E-01 -1.11E-01 3.66E-01
26 singlet -69.414861 5.49 44306 225.707 1.09E-02 1.99E-01 2.02E-01 -1.23E-02 2.84E-01
27 singlet -69.411888 5.57 44958 222.430 7.01E-04 -3.05E-02 4.23E-03 6.47E-02 7.16E-02
28 singlet -69.410911 5.60 45173 221.375 3.03E-03 6.25E-03 -4.09E-02 -1.42E-01 1.48E-01
29 singlet -69.410096 5.62 45352 220.502 1.79E-02 1.00E-01 1.46E-01 3.14E-01 3.61E-01
30 singlet -69.404469 5.78 46586 214.657 2.30E-02 -4.08E-02 -1.21E-01 -3.82E-01 4.03E-01
31 singlet -69.403904 5.79 46711 214.087 1.54E-02 -5.81E-02 8.26E-02 -3.14E-01 3.30E-01
32 singlet -69.402874 5.82 46937 213.056 1.34E-02 1.52E-01 -1.13E-01 -2.40E-01 3.06E-01
33 singlet -69.399471 5.91 47684 209.718 4.88E-03 -1.57E-01 3.17E-02 -8.95E-02 1.83E-01
34 singlet -69.399231 5.92 47736 209.487 2.07E-02 -1.46E-01 -2.46E-01 -2.47E-01 3.78E-01
35 singlet -69.399118 5.92 47761 209.379 4.82E-02 3.51E-01 4.55E-01 4.30E-02 5.76E-01
36 singlet -69.398953 5.93 47797 209.220 5.35E-02 -1.11E-01 -5.92E-01 -6.96E-02 6.07E-01
37 singlet -69.398717 5.93 47849 208.994 4.47E-02 -1.55E-01 7.14E-02 -5.28E-01 5.55E-01
38 singlet -69.396877 5.98 48253 207.244 6.94E-03 -2.09E-01 5.86E-02 -5.85E-03 2.17E-01
39 singlet -69.394772 6.04 48715 205.278 3.37E-03 -1.10E-01 7.86E-02 -6.68E-02 1.51E-01
40 singlet -69.394321 6.05 48814 204.863 1.20E-02 -6.94E-02 -2.04E-02 2.75E-01 2.84E-01
41 singlet -69.392931 6.09 49119 203.590 5.71E-04 -1.56E-02 -2.81E-02 -5.28E-02 6.18E-02
42 singlet -69.391923 6.12 49340 202.677 3.03E-02 -3.29E-01 3.01E-01 5.57E-02 4.50E-01
43 singlet -69.391135 6.14 49513 201.969 1.89E-02 -3.35E-01 1.01E-01 -5.73E-02 3.54E-01
44 singlet -69.390575 6.15 49636 201.469 1.10E-03 3.74E-02 4.79E-02 5.99E-02 8.54E-02
45 singlet -69.389945 6.17 49774 200.910 2.06E-02 2.84E-01 -1.49E-01 -1.81E-01 3.69E-01
46 singlet -69.389779 6.18 49811 200.763 3.42E-02 1.84E-01 -3.32E-01 -2.86E-01 4.75E-01
47 singlet -69.388471 6.21 50098 199.612 7.25E-03 -9.19E-02 -1.96E-01 2.74E-02 2.18E-01
48 singlet -69.386572 6.26 50515 197.965 6.25E-02 -1.53E-01 4.55E-01 4.20E-01 6.38E-01
49 singlet -69.385453 6.29 50760 197.007 1.54E-01 2.43E-01 -9.49E-01 -2.05E-01 1.00
50 singlet -69.384663 6.31 50933 196.337 3.20E-02 -9.77E-02 4.44E-01 -2.36E-02 4.55E-01
51 singlet -69.381360 6.40 51658 193.582 6.72E-02 3.05E-01 -5.06E-01 -2.80E-01 6.54E-01
52 singlet -69.381083 6.41 51719 193.354 3.16E-02 -9.72E-02 2.75E-01 3.40E-01 4.48E-01
53 singlet -69.380634 6.42 51818 192.986 8.74E-03 6.27E-02 -1.39E-01 -1.79E-01 2.35E-01
54 singlet -69.380421 6.43 51865 192.812 1.58E-02 2.96E-01 1.07E-01 3.08E-02 3.17E-01
55 singlet -69.378803 6.47 52219 191.501 6.05E-02 4.87E-02 -5.40E-01 -2.94E-01 6.17E-01
56 singlet -69.378447 6.48 52298 191.215 3.81E-03 7.62E-02 1.32E-01 -2.55E-02 1.55E-01
57 singlet -69.378124 6.49 52369 190.956 6.45E-02 -3.01E-01 5.45E-01 1.34E-01 6.37E-01
58 singlet -69.377464 6.51 52513 190.430 1.08E-01 1.38E-01 7.14E-01 3.87E-01 8.24E-01
59 singlet -69.377337 6.51 52541 190.329 9.52E-02 -2.80E-01 7.17E-01 6.62E-02 7.72E-01
60 singlet -69.377165 6.52 52579 190.192 2.34E-02 -1.38E-01 3.51E-01 6.45E-02 3.82E-01
61 singlet -69.376479 6.54 52730 189.649 5.23E-03 -4.72E-02 -1.63E-01 -6.19E-02 1.80E-01
62 singlet -69.375927 6.55 52851 189.214 1.16E-01 -7.84E-01 2.28E-01 2.45E-01 8.52E-01
63 singlet -69.374596 6.59 53143 188.174 4.97E-02 -5.48E-01 2.69E-02 -7.99E-02 5.55E-01
64 singlet -69.374085 6.60 53255 187.778 1.96E-01 -1.06 -5.71E-02 2.62E-01 1.10
65 singlet -69.372990 6.63 53495 186.934 7.55E-02 -1.31E-01 6.00E-01 2.94E-01 6.81E-01
66 singlet -69.372774 6.64 53543 186.769 1.36E-02 -1.78E-01 2.26E-01 -2.78E-02 2.90E-01
67 singlet -69.371884 6.66 53738 186.089 8.25E-03 9.56E-02 1.78E-01 9.79E-02 2.24E-01
68 singlet -69.370040 6.71 54143 184.698 2.38E-03 5.79E-03 -1.77E-02 1.18E-01 1.20E-01
69 singlet -69.369841 6.72 54186 184.550 2.30E-02 -1.86E-01 -2.93E-01 -1.37E-01 3.74E-01
70 singlet -69.369446 6.73 54273 184.255 2.74E-03 4.20E-02 -1.18E-01 -3.08E-02 1.29E-01
71 singlet -69.368339 6.76 54516 183.434 3.22E-02 8.96E-02 -9.86E-02 4.20E-01 4.41E-01
72 singlet -69.367362 6.79 54730 182.716 1.63E-03 -2.67E-02 -6.66E-03 -9.52E-02 9.90E-02
73 singlet -69.367138 6.79 54780 182.551 2.93E-03 -7.29E-02 1.10E-01 -1.60E-04 1.32E-01
74 singlet -69.366932 6.80 54825 182.401 3.79E-02 1.27E-01 2.79E-01 3.65E-01 4.77E-01
75 singlet -69.366758 6.80 54863 182.274 2.52E-02 -3.82E-01 -2.36E-02 -6.76E-02 3.89E-01
76 singlet -69.365351 6.84 55172 181.254 1.37E-03 -4.31E-02 7.19E-02 -3.39E-02 9.04E-02
77 singlet -69.364926 6.85 55265 180.947 6.14E-03 1.18E-01 5.27E-02 1.40E-01 1.91E-01
78 singlet -69.364686 6.86 55318 180.775 3.87E-02 -3.57E-02 -1.86E-01 -4.41E-01 4.80E-01
79 singlet -69.363735 6.88 55527 180.096 1.28E-01 -7.18E-01 -4.03E-01 -2.88E-01 8.72E-01
80 singlet -69.362519 6.92 55794 179.234 3.47E-03 -2.31E-02 1.50E-02 1.40E-01 1.43E-01
81 singlet -69.361931 6.93 55923 178.821 7.30E-02 1.70E-01 3.11E-01 5.51E-01 6.55E-01
82 singlet -69.361032 6.96 56120 178.192 1.56E-01 -2.47E-01 -2.72E-01 -8.83E-01 9.56E-01
83 singlet -69.360710 6.97 56191 177.968 1.07E-01 -2.10E-01 -1.10E-01 -7.57E-01 7.93E-01
84 singlet -69.360543 6.97 56227 177.852 9.09E-03 -1.31E-02 7.27E-02 2.18E-01 2.30E-01
85 singlet -69.359855 6.99 56378 177.376 5.18E-01 3.76E-01 4.18E-01 1.64 1.74
86 singlet -69.359619 7.00 56430 177.213 3.82E-02 1.66E-01 4.90E-02 4.39E-01 4.72E-01
87 singlet -69.359524 7.00 56451 177.147 4.67E-02 -3.29E-01 2.34E-02 -4.04E-01 5.22E-01
88 singlet -69.358737 7.02 56624 176.607 9.19E-02 -8.76E-02 -2.58E-01 -6.78E-01 7.31E-01
89 singlet -69.357646 7.05 56863 175.863 2.13E-02 1.42E-01 1.54E-01 2.82E-01 3.51E-01
90 singlet -69.357311 7.06 56937 175.636 4.49E-03 -9.82E-02 -7.26E-02 -1.05E-01 1.61E-01
91 singlet -69.357000 7.07 57005 175.425 9.80E-03 -1.23E-02 -8.41E-02 -2.22E-01 2.38E-01
92 singlet -69.356295 7.09 57159 174.951 1.52E-02 -3.11E-03 -2.65E-01 -1.33E-01 2.96E-01
93 singlet -69.355539 7.11 57325 174.444 3.71E-03 -6.53E-03 1.28E-01 6.84E-02 1.46E-01
94 singlet -69.354876 7.13 57471 174.003 4.97E-03 1.58E-02 -1.67E-01 -1.35E-02 1.68E-01
95 singlet -69.354703 7.13 57509 173.888 2.96E-02 -4.05E-01 3.13E-02 6.66E-02 4.11E-01
96 singlet -69.354483 7.14 57557 173.742 8.17E-03 -1.81E-01 -1.66E-02 -1.16E-01 2.16E-01
97 singlet -69.354344 7.14 57588 173.650 1.78E-02 -2.55E-01 -1.26E-02 -1.90E-01 3.19E-01
98 singlet -69.353543 7.16 57764 173.121 6.49E-03 -3.31E-02 1.86E-01 3.46E-02 1.92E-01
99 singlet -69.352616 7.19 57967 172.514 4.56E-02 5.06E-01 -2.45E-02 4.49E-02 5.09E-01
100 singlet -69.352198 7.20 58059 172.241 3.35E-02 -1.95E-01 -8.85E-02 -3.79E-01 4.36E-01
101 singlet -69.351875 7.21 58129 172.032 2.38E-03 2.03E-02 2.08E-02 1.12E-01 1.16E-01
102 singlet -69.351366 7.22 58241 171.701 5.18E-03 -8.55E-02 -1.48E-01 4.78E-03 1.71E-01
103 singlet -69.350968 7.23 58329 171.444 1.35E-02 -4.52E-02 -4.58E-02 2.68E-01 2.76E-01
104 singlet -69.350256 7.25 58485 170.986 2.91E-02 -5.87E-02 -2.44E-02 -3.99E-01 4.04E-01
105 singlet -69.349735 7.27 58599 170.653 7.11E-03 -5.68E-02 1.57E-01 1.09E-01 1.99E-01
106 singlet -69.349609 7.27 58627 170.572 1.81E-03 2.10E-03 8.46E-02 -5.47E-02 1.00E-01
107 singlet -69.348876 7.29 58788 170.105 1.15E-02 1.42E-01 1.86E-01 -9.87E-02 2.54E-01
108 singlet -69.348288 7.30 58917 169.733 9.34E-03 8.05E-02 -2.11E-01 -3.16E-02 2.28E-01
109 singlet -69.347877 7.32 59007 169.473 1.20E-02 -8.05E-02 -1.23E-01 -2.13E-01 2.59E-01
110 singlet -69.347381 7.33 59116 169.161 1.23E-02 -4.51E-02 -6.15E-02 -2.51E-01 2.62E-01
111 singlet -69.347339 7.33 59125 169.135 1.28E-02 2.56E-01 1.27E-02 7.15E-02 2.67E-01
112 singlet -69.347021 7.34 59195 168.935 3.43E-02 -4.08E-01 -4.33E-02 -1.49E-01 4.37E-01
113 singlet -69.346411 7.36 59329 168.554 3.41E-03 -3.76E-02 -7.81E-02 -1.06E-01 1.37E-01
114 singlet -69.346051 7.37 59408 168.330 3.68E-03 -1.03E-01 -1.89E-02 9.71E-02 1.42E-01
115 singlet -69.345777 7.37 59468 168.160 5.16E-03 1.39E-01 -7.97E-03 -9.53E-02 1.69E-01
116 singlet -69.345695 7.38 59486 168.109 9.24E-03 -9.75E-02 1.40E-01 1.47E-01 2.26E-01
117 singlet -69.345527 7.38 59523 168.005 6.49E-03 -7.43E-02 1.03E-01 -1.40E-01 1.89E-01
118 singlet -69.345383 7.38 59554 167.915 3.23E-03 6.67E-02 2.59E-02 1.13E-01 1.33E-01
119 singlet -69.344590 7.41 59728 167.426 4.42E-03 4.79E-02 1.38E-01 5.52E-02 1.56E-01
120 singlet -69.344496 7.41 59749 167.369 2.20E-02 2.31E-01 2.53E-01 5.81E-02 3.48E-01
121 singlet -69.343957 7.42 59867 167.038 1.42E-02 -2.78E-01 -1.43E-02 -1.56E-02 2.79E-01
122 singlet -69.343590 7.43 59948 166.813 1.98E-02 -1.15E-01 7.76E-02 2.98E-01 3.29E-01
123 singlet -69.343077 7.45 60060 166.501 4.71E-03 6.28E-02 1.47E-01 -7.51E-03 1.60E-01
124 singlet -69.342788 7.45 60124 166.325 1.40E-02 -6.66E-02 -3.08E-02 -2.67E-01 2.77E-01
125 singlet -69.342370 7.47 60216 166.072 1.02E-02 6.07E-02 2.05E-01 -1.00E-01 2.36E-01
126 singlet -69.342010 7.48 60295 165.854 7.28E-02 -5.49E-03 6.28E-01 -4.65E-02 6.30E-01
127 singlet -69.341749 7.48 60352 165.696 4.16E-02 1.49E-01 4.06E-01 1.97E-01 4.76E-01
128 singlet -69.340346 7.52 60660 164.855 5.00E-03 8.76E-03 1.64E-01 -9.05E-03 1.64E-01
129 singlet -69.340265 7.52 60678 164.807 3.43E-04 1.22E-02 -3.49E-02 2.22E-02 4.31E-02
130 singlet -69.339499 7.54 60846 164.352 1.52E-02 -2.33E-01 1.65E-02 1.67E-01 2.87E-01
131 singlet -69.339084 7.56 60937 164.106 5.89E-03 2.13E-02 -1.16E-01 -1.33E-01 1.78E-01
132 singlet -69.338959 7.56 60964 164.032 2.27E-03 2.61E-02 9.36E-02 5.29E-02 1.10E-01
133 singlet -69.338803 7.56 60999 163.940 7.40E-03 -1.19E-01 1.52E-01 -4.75E-02 1.99E-01
134 singlet -69.338653 7.57 61031 163.852 5.35E-03 -1.33E-01 9.50E-02 -4.34E-02 1.69E-01
135 singlet -69.338489 7.57 61067 163.755 3.32E-03 -5.51E-02 8.69E-02 8.54E-02 1.33E-01
136 singlet -69.337369 7.60 61313 163.099 1.05E-02 1.84E-01 -1.27E-01 7.83E-02 2.37E-01
137 singlet -69.337336 7.60 61321 163.079 1.56E-02 4.91E-02 2.85E-01 -1.83E-02 2.90E-01
138 singlet -69.337145 7.61 61362 162.968 1.12E-02 -8.06E-02 -1.87E-01 -1.36E-01 2.45E-01
139 singlet -69.336852 7.62 61427 162.797 6.18E-03 1.41E-01 9.32E-02 6.69E-02 1.82E-01
140 singlet -69.336770 7.62 61445 162.750 9.13E-03 -1.90E-01 1.92E-02 1.10E-01 2.21E-01
141 singlet -69.336352 7.63 61536 162.507 4.26E-03 2.23E-02 1.43E-01 -4.09E-02 1.51E-01
142 singlet -69.336161 7.63 61578 162.396 2.78E-03 4.75E-02 -1.11E-01 -1.71E-02 1.22E-01
143 singlet -69.335958 7.64 61623 162.279 1.16E-02 -2.17E-02 -6.48E-02 -2.40E-01 2.49E-01
144 singlet -69.335164 7.66 61797 161.821 8.58E-03 -1.84E-01 -1.00E-01 -4.11E-02 2.13E-01
145 singlet -69.334903 7.67 61855 161.671 1.92E-03 4.55E-02 7.57E-02 4.91E-02 1.01E-01
146 singlet -69.334637 7.68 61913 161.519 1.78E-02 -1.81E-01 1.03E-01 2.25E-01 3.07E-01
147 singlet -69.334187 7.69 62012 161.262 1.38E-02 -3.54E-02 1.34E-01 -2.32E-01 2.71E-01
148 singlet -69.333795 7.70 62098 161.038 4.90E-03 1.35E-01 -7.45E-02 4.40E-02 1.61E-01
149 singlet -69.333382 7.71 62188 160.804 6.76E-03 4.30E-02 -9.05E-02 1.60E-01 1.89E-01
150 singlet -69.332795 7.73 62317 160.471 7.33E-03 -1.77E-01 3.43E-02 -7.71E-02 1.96E-01
151 singlet -69.332220 7.74 62443 160.147 2.63E-02 2.49E-01 -1.91E-01 -1.99E-01 3.72E-01
152 singlet -69.332126 7.74 62464 160.094 4.66E-03 1.52E-01 -1.09E-02 -3.34E-02 1.56E-01
153 singlet -69.331497 7.76 62602 159.741 2.18E-02 -3.21E-01 1.72E-02 -1.06E-01 3.39E-01
154 singlet -69.331338 7.77 62637 159.652 1.20E-02 1.87E-01 3.11E-03 -1.66E-01 2.51E-01
155 singlet -69.331090 7.77 62691 159.514 1.65E-03 -5.78E-02 -5.08E-02 5.27E-02 9.33E-02
156 singlet -69.330431 7.79 62836 159.146 3.36E-02 -3.46E-01 4.81E-02 2.32E-01 4.19E-01
157 singlet -69.330392 7.79 62844 159.125 7.67E-03 -7.07E-02 -5.55E-02 -1.79E-01 2.00E-01
158 singlet -69.329986 7.80 62934 158.899 2.01E-02 3.12E-01 5.92E-02 -6.30E-02 3.24E-01
159 singlet -69.329717 7.81 62993 158.750 9.18E-05 -1.65E-02 -2.38E-03 1.42E-02 2.19E-02
160 singlet -69.329509 7.82 63038 158.636 2.98E-02 3.34E-01 2.05E-01 4.07E-02 3.94E-01
161 singlet -69.328816 7.83 63190 158.253 2.14E-02 6.56E-02 3.76E-03 3.27E-01 3.34E-01
162 singlet -69.328375 7.85 63287 158.011 4.27E-02 4.52E-01 7.50E-02 -1.10E-01 4.71E-01
163 singlet -69.328169 7.85 63332 157.899 3.98E-02 3.96E-01 1.74E-01 -1.38E-01 4.54E-01
164 singlet -69.327984 7.86 63373 157.798 1.05E-02 -1.00E-01 1.51E-01 -1.46E-01 2.33E-01
165 singlet -69.327764 7.86 63421 157.677 1.04E-02 -1.28E-01 -1.52E-01 1.20E-01 2.33E-01
166 singlet -69.327465 7.87 63487 157.514 1.34E-02 -1.85E-01 1.67E-01 8.37E-02 2.63E-01
167 singlet -69.327246 7.88 63535 157.395 5.04E-03 -2.59E-02 1.53E-01 -4.30E-02 1.61E-01
168 singlet -69.326872 7.89 63617 157.192 4.70E-03 1.12E-01 -7.32E-02 7.93E-02 1.56E-01
169 singlet -69.326493 7.90 63700 156.987 8.95E-04 3.70E-02 2.51E-02 -5.11E-02 6.80E-02
170 singlet -69.326346 7.90 63733 156.907 1.02E-02 2.16E-01 -6.32E-02 -4.61E-02 2.30E-01
171 singlet -69.326018 7.91 63805 156.730 1.95E-02 2.43E-01 -1.44E-01 -1.44E-01 3.17E-01
172 singlet -69.325895 7.91 63832 156.664 3.50E-03 6.57E-02 -4.38E-02 1.08E-01 1.34E-01
173 singlet -69.325715 7.92 63871 156.567 2.42E-02 -3.42E-01 8.66E-02 5.00E-03 3.53E-01
174 singlet -69.325588 7.92 63899 156.499 2.55E-02 3.52E-01 -6.57E-02 -5.81E-02 3.62E-01
175 singlet -69.325461 7.93 63927 156.431 2.41E-03 1.04E-02 -1.05E-01 3.39E-02 1.11E-01
176 singlet -69.325004 7.94 64027 156.186 6.26E-03 1.04E-01 5.72E-02 -1.34E-01 1.79E-01
177 singlet -69.324672 7.95 64100 156.008 2.14E-02 -1.60E-01 -2.35E-01 -1.70E-01 3.31E-01
178 singlet -69.324579 7.95 64120 155.959 1.69E-02 2.68E-01 -1.20E-01 -2.03E-02 2.94E-01
179 singlet -69.324141 7.96 64216 155.725 4.39E-03 5.50E-02 1.21E-01 6.82E-02 1.50E-01
180 singlet -69.323898 7.97 64270 155.596 1.22E-02 2.10E-01 2.29E-02 -1.34E-01 2.50E-01
181 singlet -69.323387 7.98 64382 155.325 1.28E-02 -1.81E-01 1.76E-01 4.01E-02 2.56E-01
182 singlet -69.323299 7.98 64401 155.278 1.10E-02 1.82E-01 1.50E-01 -6.27E-03 2.37E-01
183 singlet -69.323178 7.99 64428 155.214 2.94E-03 -4.24E-02 -4.57E-02 1.05E-01 1.22E-01
184 singlet -69.322941 7.99 64480 155.089 1.04E-01 2.36E-01 -6.56E-01 -2.19E-01 7.31E-01
185 singlet -69.322657 8.00 64542 154.939 5.26E-02 -1.33E-01 4.65E-01 1.83E-01 5.18E-01
186 singlet -69.322431 8.01 64592 154.820 5.49E-03 -1.17E-01 -9.42E-02 7.28E-02 1.67E-01
187 singlet -69.322268 8.01 64628 154.734 1.87E-02 3.00E-02 2.15E-01 2.19E-01 3.08E-01
188 singlet -69.321792 8.03 64732 154.485 1.22E-02 8.24E-02 -1.54E-01 -1.76E-01 2.49E-01
189 singlet -69.321619 8.03 64770 154.394 1.84E-03 5.67E-02 7.67E-02 1.54E-02 9.67E-02
190 singlet -69.321422 8.04 64813 154.291 2.24E-02 -6.01E-02 -3.07E-01 -1.25E-01 3.37E-01
191 singlet -69.321050 8.05 64895 154.097 4.31E-03 -7.82E-02 -7.78E-02 -9.85E-02 1.48E-01
192 singlet -69.320628 8.06 64987 153.877 1.01E-02 -1.93E-01 1.13E-01 -3.47E-02 2.26E-01
193 singlet -69.320456 8.06 65025 153.788 1.81E-03 -5.56E-02 7.10E-02 3.25E-02 9.59E-02
194 singlet -69.320162 8.07 65090 153.636 7.54E-03 1.15E-01 1.32E-01 -8.55E-02 1.95E-01
195 singlet -69.319637 8.08 65205 153.364 1.13E-02 -2.22E-01 8.44E-02 -2.26E-02 2.39E-01
196 singlet -69.319619 8.08 65209 153.355 3.06E-02 -2.78E-01 2.08E-01 1.83E-01 3.93E-01
197 singlet -69.319200 8.10 65301 153.139 1.14E-01 -4.25E-01 5.14E-01 3.63E-01 7.59E-01
198 singlet -69.318854 8.11 65377 152.961 3.61E-02 -1.86E-01 3.61E-01 1.29E-01 4.26E-01
199 singlet -69.318264 8.12 65506 152.659 5.26E-02 1.73E-01 -4.53E-01 -1.70E-01 5.14E-01
200 singlet -69.318144 8.12 65533 152.597 1.52E-03 -6.25E-02 -4.64E-03 -6.08E-02 8.74E-02

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.71Osc. strength : 2.12E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2541 101a -2.3773 47
97a -7.2541 102a -2.0964 5.5
97a -7.2541 103a -1.7311 19.43
97a -7.2541 104a -1.6473 10.26
98a -7.2264 101a -2.3773 1.18
99a -7.2053 101a -2.3773 8.9
99a -7.2053 103a -1.7311 2.36
100a -7.0785 101a -2.3773 2.2

2 singlet∆E (eV): 3.73Osc. strength : 9.37E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2541 101a -2.3773 4.45
98a -7.2264 101a -2.3773 43.22
98a -7.2264 102a -2.0964 9.65
98a -7.2264 103a -1.7311 3.23
98a -7.2264 104a -1.6473 24.62
99a -7.2053 101a -2.3773 5.88
99a -7.2053 102a -2.0964 2.07
99a -7.2053 104a -1.6473 4.79

3 singlet∆E (eV): 3.96Osc. strength : 1.28E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4443 102a -2.0964 1.2
97a -7.2541 101a -2.3773 2.48
99a -7.2053 101a -2.3773 1.25
100a -7.0785 101a -2.3773 89.21
100a -7.0785 103a -1.7311 1.3

4 singlet∆E (eV): 4.06Osc. strength : 1.72E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4443 102a -2.0964 3.44
97a -7.2541 101a -2.3773 4.45
98a -7.2264 101a -2.3773 13.32
99a -7.2053 101a -2.3773 68.04
99a -7.2053 102a -2.0964 1.97
99a -7.2053 103a -1.7311 2.85
100a -7.0785 101a -2.3773 1.59

5 singlet∆E (eV): 4.15Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4443 101a -2.3773 10.98
96a -7.4443 103a -1.7311 1.52
97a -7.2541 101a -2.3773 1.35
97a -7.2541 103a -1.7311 4.95
100a -7.0785 102a -2.0964 74.74
100a -7.0785 104a -1.6473 1.34

6 singlet∆E (eV): 4.20Osc. strength : 3.58E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4443 101a -2.3773 4.02
97a -7.2541 101a -2.3773 14.79
97a -7.2541 102a -2.0964 16.88
97a -7.2541 103a -1.7311 35.52
97a -7.2541 104a -1.6473 5.63
99a -7.2053 102a -2.0964 11.74
99a -7.2053 103a -1.7311 3.96
99a -7.2053 104a -1.6473 1.61
100a -7.0785 102a -2.0964 2.34
100a -7.0785 103a -1.7311 1.35

7 singlet∆E (eV): 4.22Osc. strength : 7.85E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2541 102a -2.0964 2.66
97a -7.2541 104a -1.6473 1.41
98a -7.2264 101a -2.3773 8.68
98a -7.2264 102a -2.0964 19.53
98a -7.2264 103a -1.7311 15.09
98a -7.2264 104a -1.6473 30.34
99a -7.2053 101a -2.3773 1.64
99a -7.2053 102a -2.0964 10.3
99a -7.2053 103a -1.7311 3.28
99a -7.2053 104a -1.6473 5.41

8 singlet∆E (eV): 4.26Osc. strength : 8.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4443 101a -2.3773 17.37
97a -7.2541 101a -2.3773 1.17
97a -7.2541 102a -2.0964 6.4
97a -7.2541 103a -1.7311 2.84
98a -7.2264 101a -2.3773 1.27
98a -7.2264 102a -2.0964 15.43
98a -7.2264 104a -1.6473 1.77
99a -7.2053 101a -2.3773 1.63
99a -7.2053 102a -2.0964 35.56
100a -7.0785 102a -2.0964 11.59

9 singlet∆E (eV): 4.41Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6482 101a -2.3773 4.99
96a -7.4443 101a -2.3773 56.74
97a -7.2541 102a -2.0964 1.88
98a -7.2264 102a -2.0964 3.94
99a -7.2053 102a -2.0964 21.81
100a -7.0785 102a -2.0964 6.58

10 singlet∆E (eV): 4.51Osc. strength : 9.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4443 102a -2.0964 2.74
97a -7.2541 101a -2.3773 1.63
98a -7.2264 101a -2.3773 26.4
98a -7.2264 102a -2.0964 46.79
98a -7.2264 103a -1.7311 1.96
98a -7.2264 104a -1.6473 5.64
99a -7.2053 101a -2.3773 5.83
99a -7.2053 102a -2.0964 6.64
99a -7.2053 104a -1.6473 1.11

11 singlet∆E (eV): 4.52Osc. strength : 2.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6482 101a -2.3773 65.93
96a -7.4443 102a -2.0964 21.71
99a -7.2053 102a -2.0964 2.83
100a -7.0785 103a -1.7311 1.9

12 singlet∆E (eV): 4.52Osc. strength : 8.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6482 101a -2.3773 26.47
96a -7.4443 101a -2.3773 1.11
96a -7.4443 102a -2.0964 50.74
97a -7.2541 101a -2.3773 1.12
97a -7.2541 102a -2.0964 2.92
98a -7.2264 101a -2.3773 2.45
98a -7.2264 102a -2.0964 2.44
99a -7.2053 103a -1.7311 1.84
100a -7.0785 101a -2.3773 2.19
100a -7.0785 103a -1.7311 4.28

13 singlet∆E (eV): 4.57Osc. strength : 2.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4443 102a -2.0964 3.92
97a -7.2541 101a -2.3773 19.58
97a -7.2541 102a -2.0964 61.15
97a -7.2541 103a -1.7311 5.26
97a -7.2541 104a -1.6473 1.33
99a -7.2053 101a -2.3773 2.19
99a -7.2053 102a -2.0964 3.3
100a -7.0785 103a -1.7311 1.71

14 singlet∆E (eV): 4.71Osc. strength : 1.04E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4443 102a -2.0964 7.23
97a -7.2541 103a -1.7311 3.07
99a -7.2053 103a -1.7311 2.2
100a -7.0785 103a -1.7311 82.72

15 singlet∆E (eV): 4.77Osc. strength : 7.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6482 102a -2.0964 84.76
98a -7.2264 103a -1.7311 1.29
99a -7.2053 103a -1.7311 7.02
100a -7.0785 104a -1.6473 3.32

16 singlet∆E (eV): 4.82Osc. strength : 3.80E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6482 102a -2.0964 12.14
96a -7.4443 102a -2.0964 3.93
97a -7.2541 103a -1.7311 2.76
98a -7.2264 103a -1.7311 3.65
99a -7.2053 103a -1.7311 22.11
99a -7.2053 104a -1.6473 2.55
100a -7.0785 104a -1.6473 47.31

17 singlet∆E (eV): 4.87Osc. strength : 1.42E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6482 102a -2.0964 1.63
96a -7.4443 102a -2.0964 1.06
96a -7.4443 103a -1.7311 1.25
97a -7.2541 103a -1.7311 1.43
98a -7.2264 103a -1.7311 6.42
98a -7.2264 104a -1.6473 3.05
99a -7.2053 103a -1.7311 37.04
99a -7.2053 104a -1.6473 12.43
100a -7.0785 103a -1.7311 2.09
100a -7.0785 104a -1.6473 28.11

18 singlet∆E (eV): 5.02Osc. strength : 1.01E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4443 103a -1.7311 10.55
97a -7.2541 104a -1.6473 3.08
98a -7.2264 104a -1.6473 8.75
99a -7.2053 103a -1.7311 2.58
99a -7.2053 104a -1.6473 59.6
100a -7.0785 104a -1.6473 11.94

19 singlet∆E (eV): 5.04Osc. strength : 5.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2541 103a -1.7311 1.08
98a -7.2264 103a -1.7311 65.76
98a -7.2264 104a -1.6473 22.57
99a -7.2053 103a -1.7311 7.65

20 singlet∆E (eV): 5.11Osc. strength : 5.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4443 103a -1.7311 8.58
97a -7.2541 103a -1.7311 19.02
97a -7.2541 104a -1.6473 61.16
99a -7.2053 104a -1.6473 7.36

21 singlet∆E (eV): 5.14Osc. strength : 2.94E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6482 103a -1.7311 1.87
96a -7.4443 101a -2.3773 3.15
96a -7.4443 103a -1.7311 68.24
96a -7.4443 104a -1.6473 1.39
97a -7.2541 104a -1.6473 12.44
99a -7.2053 103a -1.7311 1.44
99a -7.2053 104a -1.6473 1.29
100a -7.0785 104a -1.6473 1.74

22 singlet∆E (eV): 5.21Osc. strength : 2.60E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.6398 101a -2.3773 3.21
96a -7.4443 104a -1.6473 88.15
99a -7.2053 103a -1.7311 1.19

23 singlet∆E (eV): 5.25Osc. strength : 2.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6482 103a -1.7311 78.13
95a -7.6482 105a -0.6786 3.31
95a -7.6482 106a -0.6101 2.04
96a -7.4443 105a -0.6786 1.33
99a -7.2053 105a -0.6786 1.65
99a -7.2053 106a -0.6101 1.47
100a -7.0785 105a -0.6786 3.38
100a -7.0785 106a -0.6101 3.04

24 singlet∆E (eV): 5.31Osc. strength : 4.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6482 103a -1.7311 16.61
95a -7.6482 104a -1.6473 13.83
95a -7.6482 105a -0.6786 13.13
95a -7.6482 106a -0.6101 8.85
96a -7.4443 105a -0.6786 3.88
97a -7.2541 106a -0.6101 1.03
98a -7.2264 106a -0.6101 1.39
99a -7.2053 105a -0.6786 4.24
99a -7.2053 106a -0.6101 6.56
100a -7.0785 105a -0.6786 9.11

25 singlet∆E (eV): 5.40Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6482 104a -1.6473 84.26
95a -7.6482 105a -0.6786 3
95a -7.6482 106a -0.6101 2.28
99a -7.2053 106a -0.6101 1.41
100a -7.0785 105a -0.6786 1.4
100a -7.0785 106a -0.6101 3.21

26 singlet∆E (eV): 5.49Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4588 102a -2.0964 1.34
92a -9.4018 101a -2.3773 1.38
92a -9.4018 102a -2.0964 1.41
93a -8.8357 102a -2.0964 1.68
94a -8.6398 101a -2.3773 82.66
96a -7.4443 104a -1.6473 3.18

27 singlet∆E (eV): 5.57Osc. strength : 7.01E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4588 101a -2.3773 1.54
91a -9.4588 102a -2.0964 3.94
92a -9.4018 101a -2.3773 28.43
92a -9.4018 102a -2.0964 37.25
92a -9.4018 103a -1.7311 7.29
92a -9.4018 104a -1.6473 5.5
93a -8.8357 101a -2.3773 6.14
94a -8.6398 101a -2.3773 2.52
94a -8.6398 102a -2.0964 2.67

28 singlet∆E (eV): 5.60Osc. strength : 3.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4588 101a -2.3773 37.44
91a -9.4588 102a -2.0964 23.94
91a -9.4588 103a -1.7311 12.15
92a -9.4018 101a -2.3773 2.35
92a -9.4018 102a -2.0964 8.02
93a -8.8357 101a -2.3773 9.03

29 singlet∆E (eV): 5.62Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4588 101a -2.3773 2.37
91a -9.4588 102a -2.0964 4.36
92a -9.4018 101a -2.3773 4.48
92a -9.4018 103a -1.7311 1.15
93a -8.8357 101a -2.3773 72.01
94a -8.6398 101a -2.3773 1.93
94a -8.6398 102a -2.0964 4.72

30 singlet∆E (eV): 5.78Osc. strength : 2.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.6398 102a -2.0964 16.3
95a -7.6482 105a -0.6786 2.21
96a -7.4443 105a -0.6786 1.99
99a -7.2053 105a -0.6786 6.27
100a -7.0785 105a -0.6786 60.02
100a -7.0785 106a -0.6101 5.29

31 singlet∆E (eV): 5.79Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8357 101a -2.3773 3.77
93a -8.8357 103a -1.7311 1.33
94a -8.6398 102a -2.0964 65.98
94a -8.6398 104a -1.6473 1.12
99a -7.2053 105a -0.6786 6.62
100a -7.0785 105a -0.6786 11.73

32 singlet∆E (eV): 5.82Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4443 108a -0.1570 4.08
98a -7.2264 106a -0.6101 1.39
99a -7.2053 106a -0.6101 8.73
99a -7.2053 107a -0.4331 2.8
100a -7.0785 106a -0.6101 28.05
100a -7.0785 107a -0.4331 43.03
100a -7.0785 108a -0.1570 3.28

33 singlet∆E (eV): 5.91Osc. strength : 4.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8357 102a -2.0964 2.84
96a -7.4443 107a -0.4331 1.31
97a -7.2541 106a -0.6101 1.11
97a -7.2541 107a -0.4331 4.56
97a -7.2541 108a -0.1570 5.76
97a -7.2541 110a 0.0908 2.87
98a -7.2264 107a -0.4331 3.05
98a -7.2264 108a -0.1570 6.96
98a -7.2264 109a 0.0464 2.46
99a -7.2053 106a -0.6101 24.65

34 singlet∆E (eV): 5.92Osc. strength : 2.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4443 107a -0.4331 1.06
98a -7.2264 105a -0.6786 1.36
98a -7.2264 106a -0.6101 11.15
98a -7.2264 107a -0.4331 22.47
98a -7.2264 108a -0.1570 9.83
98a -7.2264 109a 0.0464 3.14
99a -7.2053 105a -0.6786 4.75
99a -7.2053 106a -0.6101 3.32
99a -7.2053 108a -0.1570 4.45
99a -7.2053 109a 0.0464 1.98

35 singlet∆E (eV): 5.92Osc. strength : 4.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8357 102a -2.0964 19.52
94a -8.6398 103a -1.7311 1.03
95a -7.6482 106a -0.6101 1.51
97a -7.2541 106a -0.6101 5.1
97a -7.2541 107a -0.4331 12.5
97a -7.2541 108a -0.1570 2.03
97a -7.2541 110a 0.0908 2.28
98a -7.2264 106a -0.6101 2.07
98a -7.2264 107a -0.4331 10.88
98a -7.2264 108a -0.1570 7.46

36 singlet∆E (eV): 5.93Osc. strength : 5.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8357 102a -2.0964 49.51
93a -8.8357 103a -1.7311 1.83
93a -8.8357 104a -1.6473 2.95
94a -8.6398 103a -1.7311 10.33
97a -7.2541 106a -0.6101 4.67
97a -7.2541 107a -0.4331 11.1
97a -7.2541 108a -0.1570 3.6
97a -7.2541 110a 0.0908 2.72
99a -7.2053 107a -0.4331 1.26
100a -7.0785 108a -0.1570 1.17

37 singlet∆E (eV): 5.93Osc. strength : 4.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8357 102a -2.0964 3.33
95a -7.6482 105a -0.6786 2.2
95a -7.6482 106a -0.6101 4.67
96a -7.4443 107a -0.4331 1.14
97a -7.2541 105a -0.6786 2.65
97a -7.2541 106a -0.6101 6.12
97a -7.2541 107a -0.4331 14.16
97a -7.2541 108a -0.1570 4.66
97a -7.2541 110a 0.0908 2.05
98a -7.2264 105a -0.6786 3.5

38 singlet∆E (eV): 5.98Osc. strength : 6.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6482 105a -0.6786 2.67
96a -7.4443 105a -0.6786 2.02
96a -7.4443 106a -0.6101 4.01
96a -7.4443 107a -0.4331 1.83
96a -7.4443 108a -0.1570 1.55
97a -7.2541 107a -0.4331 1.52
98a -7.2264 106a -0.6101 1.23
98a -7.2264 107a -0.4331 5.67
99a -7.2053 105a -0.6786 8.5
99a -7.2053 106a -0.6101 11.06

39 singlet∆E (eV): 6.04Osc. strength : 3.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2264 105a -0.6786 86.62
99a -7.2053 105a -0.6786 12.04

40 singlet∆E (eV): 6.05Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4443 106a -0.6101 6.61
96a -7.4443 107a -0.4331 23.35
96a -7.4443 108a -0.1570 2.28
97a -7.2541 107a -0.4331 1.78
98a -7.2264 107a -0.4331 2.46
98a -7.2264 108a -0.1570 1.3
99a -7.2053 107a -0.4331 9.41
99a -7.2053 108a -0.1570 7.16
99a -7.2053 109a 0.0464 1.37
99a -7.2053 110a 0.0908 1.18

41 singlet∆E (eV): 6.09Osc. strength : 5.71E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2541 105a -0.6786 92.24
99a -7.2053 105a -0.6786 3.63

42 singlet∆E (eV): 6.12Osc. strength : 3.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4588 101a -2.3773 6.59
91a -9.4588 102a -2.0964 2.25
92a -9.4018 101a -2.3773 50.5
92a -9.4018 102a -2.0964 16.86
92a -9.4018 103a -1.7311 2.95
92a -9.4018 104a -1.6473 8.67
93a -8.8357 103a -1.7311 1.67
94a -8.6398 103a -1.7311 1.88
94a -8.6398 104a -1.6473 3.22

43 singlet∆E (eV): 6.14Osc. strength : 1.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4588 101a -2.3773 1.44
95a -7.6482 105a -0.6786 3.08
95a -7.6482 106a -0.6101 5.45
96a -7.4443 105a -0.6786 64.8
99a -7.2053 105a -0.6786 2.65
99a -7.2053 106a -0.6101 10.47
99a -7.2053 107a -0.4331 1.97
100a -7.0785 106a -0.6101 1.53

44 singlet∆E (eV): 6.15Osc. strength : 1.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4443 105a -0.6786 3.32
97a -7.2541 106a -0.6101 2.25
98a -7.2264 106a -0.6101 68.84
98a -7.2264 107a -0.4331 8.11
98a -7.2264 108a -0.1570 1.13
99a -7.2053 106a -0.6101 10.01
99a -7.2053 107a -0.4331 1.06

45 singlet∆E (eV): 6.17Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4588 101a -2.3773 13.13
91a -9.4588 102a -2.0964 8.48
91a -9.4588 103a -1.7311 3.66
91a -9.4588 104a -1.6473 1.15
92a -9.4018 101a -2.3773 1.53
93a -8.8357 103a -1.7311 2.16
94a -8.6398 103a -1.7311 4.89
94a -8.6398 104a -1.6473 2.56
97a -7.2541 106a -0.6101 42.84
97a -7.2541 107a -0.4331 4.66

46 singlet∆E (eV): 6.18Osc. strength : 3.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4588 101a -2.3773 21.98
91a -9.4588 102a -2.0964 12.07
91a -9.4588 103a -1.7311 5.67
91a -9.4588 104a -1.6473 1.82
92a -9.4018 101a -2.3773 2.3
92a -9.4018 102a -2.0964 1.13
92a -9.4018 103a -1.7311 1.24
93a -8.8357 103a -1.7311 1.46
94a -8.6398 103a -1.7311 2.16
94a -8.6398 104a -1.6473 1.7

47 singlet∆E (eV): 6.21Osc. strength : 7.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6482 105a -0.6786 5.13
96a -7.4443 105a -0.6786 1.47
96a -7.4443 106a -0.6101 67.44
96a -7.4443 107a -0.4331 5.71
99a -7.2053 106a -0.6101 5.31
99a -7.2053 107a -0.4331 1.62
100a -7.0785 106a -0.6101 3.23
100a -7.0785 108a -0.1570 3.3

48 singlet∆E (eV): 6.26Osc. strength : 6.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4588 101a -2.3773 8.16
91a -9.4588 102a -2.0964 2.73
91a -9.4588 103a -1.7311 1.42
93a -8.8357 102a -2.0964 1.52
93a -8.8357 104a -1.6473 1.63
94a -8.6398 103a -1.7311 37.8
94a -8.6398 104a -1.6473 35.79

49 singlet∆E (eV): 6.29Osc. strength : 1.54E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.4018 101a -2.3773 3.04
93a -8.8357 102a -2.0964 3.25
93a -8.8357 103a -1.7311 5.56
93a -8.8357 104a -1.6473 2.12
94a -8.6398 103a -1.7311 24.65
94a -8.6398 104a -1.6473 19.71
96a -7.4443 106a -0.6101 1.14
96a -7.4443 107a -0.4331 3.15
98a -7.2264 108a -0.1570 1.21
99a -7.2053 108a -0.1570 2.2

50 singlet∆E (eV): 6.31Osc. strength : 3.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8357 102a -2.0964 1.06
93a -8.8357 103a -1.7311 2.23
93a -8.8357 104a -1.6473 1.57
94a -8.6398 103a -1.7311 6.64
94a -8.6398 104a -1.6473 15.85
96a -7.4443 107a -0.4331 7.75
97a -7.2541 108a -0.1570 1.06
98a -7.2264 108a -0.1570 1.23
99a -7.2053 108a -0.1570 6.64
99a -7.2053 109a 0.0464 2.15

51 singlet∆E (eV): 6.40Osc. strength : 6.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4588 101a -2.3773 1.96
92a -9.4018 102a -2.0964 1.57
93a -8.8357 102a -2.0964 1.56
93a -8.8357 103a -1.7311 52.82
93a -8.8357 104a -1.6473 1.24
94a -8.6398 104a -1.6473 8.59
95a -7.6482 107a -0.4331 13.19
95a -7.6482 109a 0.0464 2.35
96a -7.4443 107a -0.4331 1.13
97a -7.2541 107a -0.4331 1.66

52 singlet∆E (eV): 6.41Osc. strength : 3.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8357 103a -1.7311 7.84
95a -7.6482 106a -0.6101 5.42
95a -7.6482 107a -0.4331 31.7
95a -7.6482 109a 0.0464 4.82
96a -7.4443 107a -0.4331 3.29
96a -7.4443 108a -0.1570 4.08
96a -7.4443 110a 0.0908 1.83
98a -7.2264 108a -0.1570 3.06
99a -7.2053 107a -0.4331 5.59
99a -7.2053 108a -0.1570 1.78

53 singlet∆E (eV): 6.42Osc. strength : 8.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8357 103a -1.7311 9.11
95a -7.6482 107a -0.4331 12.13
95a -7.6482 109a 0.0464 1.92
96a -7.4443 107a -0.4331 4.56
96a -7.4443 108a -0.1570 3.73
97a -7.2541 107a -0.4331 2.34
98a -7.2264 107a -0.4331 2.35
98a -7.2264 108a -0.1570 5.17
98a -7.2264 109a 0.0464 1.45
99a -7.2053 107a -0.4331 9.12

54 singlet∆E (eV): 6.43Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8357 104a -1.6473 1.37
95a -7.6482 107a -0.4331 2.05
96a -7.4443 108a -0.1570 1.4
98a -7.2264 106a -0.6101 1.03
98a -7.2264 107a -0.4331 36.28
98a -7.2264 108a -0.1570 22.21
98a -7.2264 109a 0.0464 1.95
98a -7.2264 110a 0.0908 1.43
98a -7.2264 111a 0.3644 1.65
98a -7.2264 114a 0.5747 2.17

55 singlet∆E (eV): 6.47Osc. strength : 6.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4588 103a -1.7311 2.01
92a -9.4018 101a -2.3773 1.27
92a -9.4018 102a -2.0964 9.22
92a -9.4018 103a -1.7311 3.96
92a -9.4018 104a -1.6473 11.67
93a -8.8357 102a -2.0964 1.09
93a -8.8357 104a -1.6473 27.6
97a -7.2541 107a -0.4331 9.74
97a -7.2541 108a -0.1570 5.11
97a -7.2541 110a 0.0908 6.6

56 singlet∆E (eV): 6.48Osc. strength : 3.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8357 104a -1.6473 1.69
95a -7.6482 105a -0.6786 1.68
95a -7.6482 107a -0.4331 4.91
96a -7.4443 106a -0.6101 1.76
96a -7.4443 107a -0.4331 17.24
96a -7.4443 108a -0.1570 2.44
96a -7.4443 112a 0.4303 1.38
97a -7.2541 108a -0.1570 1.57
98a -7.2264 108a -0.1570 10.22
99a -7.2053 107a -0.4331 1.06

57 singlet∆E (eV): 6.49Osc. strength : 6.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4588 103a -1.7311 4.93
92a -9.4018 102a -2.0964 11.36
92a -9.4018 103a -1.7311 5.09
92a -9.4018 104a -1.6473 19.23
93a -8.8357 103a -1.7311 3.15
95a -7.6482 107a -0.4331 1.38
96a -7.4443 107a -0.4331 1.54
97a -7.2541 107a -0.4331 9.67
97a -7.2541 108a -0.1570 7.86
97a -7.2541 110a 0.0908 5.76

58 singlet∆E (eV): 6.51Osc. strength : 1.08E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.4018 104a -1.6473 1.49
93a -8.8357 103a -1.7311 1.03
93a -8.8357 104a -1.6473 10.47
95a -7.6482 107a -0.4331 1.09
96a -7.4443 107a -0.4331 7.17
96a -7.4443 110a 0.0908 1.42
97a -7.2541 107a -0.4331 11.82
97a -7.2541 108a -0.1570 16.91
97a -7.2541 110a 0.0908 4.05
97a -7.2541 112a 0.4303 1.08

59 singlet∆E (eV): 6.51Osc. strength : 9.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4588 102a -2.0964 7.16
91a -9.4588 103a -1.7311 17.25
92a -9.4018 102a -2.0964 4.5
92a -9.4018 104a -1.6473 8.03
93a -8.8357 102a -2.0964 1.24
93a -8.8357 104a -1.6473 27.93
95a -7.6482 107a -0.4331 2.29
96a -7.4443 107a -0.4331 7.7
99a -7.2053 110a 0.0908 1.58
100a -7.0785 108a -0.1570 1.66

60 singlet∆E (eV): 6.52Osc. strength : 2.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4588 102a -2.0964 27.63
91a -9.4588 103a -1.7311 24.63
91a -9.4588 104a -1.6473 8.28
92a -9.4018 103a -1.7311 15.03
92a -9.4018 104a -1.6473 2.96
93a -8.8357 104a -1.6473 9.43
96a -7.4443 107a -0.4331 1.99
100a -7.0785 109a 0.0464 1.12

61 singlet∆E (eV): 6.54Osc. strength : 5.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4443 108a -0.1570 7.37
96a -7.4443 109a 0.0464 5.34
98a -7.2264 109a 0.0464 2.24
99a -7.2053 109a 0.0464 18.6
99a -7.2053 110a 0.0908 2.58
100a -7.0785 107a -0.4331 2.81
100a -7.0785 108a -0.1570 1.09
100a -7.0785 110a 0.0908 35.88
100a -7.0785 111a 0.3644 13.33

62 singlet∆E (eV): 6.55Osc. strength : 1.16E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.6932 101a -2.3773 62.34
95a -7.6482 105a -0.6786 10.55
95a -7.6482 106a -0.6101 3.4
95a -7.6482 108a -0.1570 2.1
95a -7.6482 110a 0.0908 1.03
96a -7.4443 106a -0.6101 2.26
96a -7.4443 107a -0.4331 1.52
99a -7.2053 106a -0.6101 1.29

63 singlet∆E (eV): 6.59Osc. strength : 4.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.6932 101a -2.3773 14.54
95a -7.6482 105a -0.6786 3.14
95a -7.6482 106a -0.6101 3
95a -7.6482 108a -0.1570 2.14
96a -7.4443 106a -0.6101 1.15
96a -7.4443 108a -0.1570 5.95
96a -7.4443 110a 0.0908 1.96
97a -7.2541 110a 0.0908 3.13
98a -7.2264 110a 0.0908 4.48
99a -7.2053 108a -0.1570 1.2

64 singlet∆E (eV): 6.60Osc. strength : 1.96E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.6932 101a -2.3773 16.93
95a -7.6482 105a -0.6786 15.99
95a -7.6482 106a -0.6101 4.43
95a -7.6482 108a -0.1570 6.06
95a -7.6482 110a 0.0908 2.47
96a -7.4443 106a -0.6101 3.08
96a -7.4443 107a -0.4331 2.75
96a -7.4443 109a 0.0464 1.06
97a -7.2541 108a -0.1570 1.93
98a -7.2264 109a 0.0464 1.6

65 singlet∆E (eV): 6.63Osc. strength : 7.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8357 104a -1.6473 1.72
97a -7.2541 108a -0.1570 20.1
97a -7.2541 110a 0.0908 30.11
97a -7.2541 111a 0.3644 1.74
97a -7.2541 112a 0.4303 3.64
97a -7.2541 113a 0.5082 1.37
97a -7.2541 115a 0.7136 2.5
98a -7.2264 108a -0.1570 1.75
98a -7.2264 109a 0.0464 5.85
98a -7.2264 110a 0.0908 3.37

66 singlet∆E (eV): 6.64Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2541 108a -0.1570 7.75
97a -7.2541 110a 0.0908 12.63
97a -7.2541 115a 0.7136 1.06
98a -7.2264 108a -0.1570 4.56
98a -7.2264 109a 0.0464 16.24
98a -7.2264 110a 0.0908 5.72
98a -7.2264 111a 0.3644 15.53
98a -7.2264 112a 0.4303 1.81
98a -7.2264 116a 0.7352 14.36
98a -7.2264 117a 0.7702 1.05

67 singlet∆E (eV): 6.66Osc. strength : 8.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6482 106a -0.6101 1.05
96a -7.4443 108a -0.1570 33.97
96a -7.4443 109a 0.0464 1.72
96a -7.4443 110a 0.0908 5
99a -7.2053 109a 0.0464 6.54
99a -7.2053 112a 0.4303 3.65
99a -7.2053 114a 0.5747 1.29
100a -7.0785 109a 0.0464 6.77
100a -7.0785 110a 0.0908 4.8
100a -7.0785 111a 0.3644 12.4

68 singlet∆E (eV): 6.71Osc. strength : 2.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2541 108a -0.1570 4.95
97a -7.2541 109a 0.0464 2.58
97a -7.2541 110a 0.0908 4.51
97a -7.2541 112a 0.4303 6.34
97a -7.2541 113a 0.5082 2.55
97a -7.2541 115a 0.7136 59.09
97a -7.2541 117a 0.7702 4.38
97a -7.2541 121a 1.1238 1.05
99a -7.2053 115a 0.7136 3.71
100a -7.0785 115a 0.7136 1.86

69 singlet∆E (eV): 6.72Osc. strength : 2.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4443 108a -0.1570 8.58
96a -7.4443 109a 0.0464 3.79
96a -7.4443 110a 0.0908 3.64
96a -7.4443 112a 0.4303 1.56
96a -7.4443 115a 0.7136 2.09
96a -7.4443 116a 0.7352 2.04
97a -7.2541 108a -0.1570 1.42
97a -7.2541 109a 0.0464 1.64
97a -7.2541 110a 0.0908 1.99
98a -7.2264 109a 0.0464 1.83

70 singlet∆E (eV): 6.73Osc. strength : 2.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2264 108a -0.1570 7.09
98a -7.2264 109a 0.0464 20.32
98a -7.2264 114a 0.5747 2.12
98a -7.2264 116a 0.7352 43.69
98a -7.2264 119a 0.9814 1.38
98a -7.2264 123a 1.3549 1.33
99a -7.2053 109a 0.0464 4.68
99a -7.2053 116a 0.7352 7.77

71 singlet∆E (eV): 6.76Osc. strength : 3.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4443 109a 0.0464 5.35
96a -7.4443 110a 0.0908 5.19
96a -7.4443 112a 0.4303 4.09
96a -7.4443 113a 0.5082 1.26
96a -7.4443 115a 0.7136 4.03
96a -7.4443 116a 0.7352 5.94
97a -7.2541 112a 0.4303 1.09
98a -7.2264 109a 0.0464 1.05
98a -7.2264 112a 0.4303 1.9
98a -7.2264 115a 0.7136 1.01

72 singlet∆E (eV): 6.79Osc. strength : 1.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4443 116a 0.7352 1.24
97a -7.2541 109a 0.0464 3.23
97a -7.2541 110a 0.0908 1.19
98a -7.2264 108a -0.1570 3.17
98a -7.2264 109a 0.0464 4.82
98a -7.2264 110a 0.0908 41.88
98a -7.2264 111a 0.3644 1.91
98a -7.2264 113a 0.5082 4.31
98a -7.2264 114a 0.5747 1.2
98a -7.2264 115a 0.7136 1.13

73 singlet∆E (eV): 6.79Osc. strength : 2.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.9691 101a -2.3773 1.04
96a -7.4443 108a -0.1570 1.93
97a -7.2541 108a -0.1570 1.63
97a -7.2541 109a 0.0464 55.43
97a -7.2541 112a 0.4303 11.11
97a -7.2541 114a 0.5747 1.54
97a -7.2541 115a 0.7136 6.66
98a -7.2264 110a 0.0908 3.69
99a -7.2053 109a 0.0464 2.75
99a -7.2053 112a 0.4303 2.21

74 singlet∆E (eV): 6.80Osc. strength : 3.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.9691 101a -2.3773 66.09
90a -9.6932 102a -2.0964 22.25
95a -7.6482 106a -0.6101 1.9
95a -7.6482 108a -0.1570 2.22

75 singlet∆E (eV): 6.80Osc. strength : 2.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4443 108a -0.1570 2.19
96a -7.4443 109a 0.0464 1.38
96a -7.4443 115a 0.7136 3.14
96a -7.4443 116a 0.7352 3.66
98a -7.2264 109a 0.0464 2.35
98a -7.2264 110a 0.0908 2.86
98a -7.2264 115a 0.7136 1.69
99a -7.2053 109a 0.0464 10.01
99a -7.2053 111a 0.3644 3.76
99a -7.2053 115a 0.7136 7.52

76 singlet∆E (eV): 6.84Osc. strength : 1.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.9691 101a -2.3773 24.6
90a -9.6932 102a -2.0964 70.35

77 singlet∆E (eV): 6.85Osc. strength : 6.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6482 108a -0.1570 1.57
96a -7.4443 109a 0.0464 10.34
96a -7.4443 110a 0.0908 22.11
96a -7.4443 115a 0.7136 1.48
96a -7.4443 116a 0.7352 4.42
98a -7.2264 110a 0.0908 3.58
98a -7.2264 113a 0.5082 1.13
99a -7.2053 109a 0.0464 1.44
99a -7.2053 110a 0.0908 1.81
99a -7.2053 111a 0.3644 2.68

78 singlet∆E (eV): 6.86Osc. strength : 3.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6482 106a -0.6101 2.03
96a -7.4443 109a 0.0464 11.78
96a -7.4443 110a 0.0908 4.86
96a -7.4443 111a 0.3644 4.01
96a -7.4443 115a 0.7136 2.37
96a -7.4443 116a 0.7352 1.02
98a -7.2264 111a 0.3644 1.79
98a -7.2264 115a 0.7136 1.29
99a -7.2053 109a 0.0464 1.76
99a -7.2053 111a 0.3644 10.05

79 singlet∆E (eV): 6.88Osc. strength : 1.28E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.9691 101a -2.3773 1.21
90a -9.6932 102a -2.0964 1.72
95a -7.6482 105a -0.6786 5.6
95a -7.6482 106a -0.6101 1.39
95a -7.6482 107a -0.4331 2.92
95a -7.6482 108a -0.1570 51.3
95a -7.6482 109a 0.0464 5.94
95a -7.6482 110a 0.0908 6.32
95a -7.6482 112a 0.4303 1.14
95a -7.6482 113a 0.5082 2.52

80 singlet∆E (eV): 6.92Osc. strength : 3.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6482 108a -0.1570 1.44
96a -7.4443 110a 0.0908 5.93
96a -7.4443 112a 0.4303 1.58
97a -7.2541 109a 0.0464 1.63
99a -7.2053 111a 0.3644 2.23
99a -7.2053 112a 0.4303 5.3
99a -7.2053 113a 0.5082 1.75
99a -7.2053 114a 0.5747 2.18
100a -7.0785 110a 0.0908 1
100a -7.0785 112a 0.4303 52.56

81 singlet∆E (eV): 6.93Osc. strength : 7.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6482 105a -0.6786 1.66
95a -7.6482 106a -0.6101 1.58
95a -7.6482 107a -0.4331 8.47
95a -7.6482 108a -0.1570 2.43
95a -7.6482 109a 0.0464 31.11
95a -7.6482 113a 0.5082 1.34
96a -7.4443 108a -0.1570 1.67
96a -7.4443 109a 0.0464 4.8
99a -7.2053 112a 0.4303 1.14
99a -7.2053 113a 0.5082 4.14

82 singlet∆E (eV): 6.96Osc. strength : 1.56E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.4018 103a -1.7311 2.14
92a -9.4018 104a -1.6473 1.51
95a -7.6482 105a -0.6786 1.2
95a -7.6482 106a -0.6101 4.85
96a -7.4443 108a -0.1570 7.12
96a -7.4443 118a 0.8571 1.16
98a -7.2264 112a 0.4303 2.83
99a -7.2053 109a 0.0464 1.1
99a -7.2053 111a 0.3644 3.04
99a -7.2053 112a 0.4303 16.78

83 singlet∆E (eV): 6.97Osc. strength : 1.07E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4588 103a -1.7311 1.54
92a -9.4018 103a -1.7311 8.53
92a -9.4018 104a -1.6473 4.8
95a -7.6482 106a -0.6101 6.6
95a -7.6482 108a -0.1570 9.71
95a -7.6482 109a 0.0464 27.42
97a -7.2541 112a 0.4303 1.87
98a -7.2264 112a 0.4303 1.17
99a -7.2053 112a 0.4303 5.67
99a -7.2053 113a 0.5082 2.46

84 singlet∆E (eV): 6.97Osc. strength : 9.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4588 103a -1.7311 7.89
91a -9.4588 104a -1.6473 1.15
92a -9.4018 103a -1.7311 42.55
92a -9.4018 104a -1.6473 24.31
95a -7.6482 109a 0.0464 5.52
99a -7.2053 111a 0.3644 2.22
99a -7.2053 113a 0.5082 1.13
100a -7.0785 113a 0.5082 5.02
100a -7.0785 114a 0.5747 1.03

85 singlet∆E (eV): 6.99Osc. strength : 5.18E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.4018 103a -1.7311 1.23
95a -7.6482 105a -0.6786 2.81
95a -7.6482 106a -0.6101 13.92
95a -7.6482 107a -0.4331 5.18
95a -7.6482 108a -0.1570 2.86
95a -7.6482 109a 0.0464 1.06
96a -7.4443 105a -0.6786 3.07
96a -7.4443 109a 0.0464 1.21
96a -7.4443 110a 0.0908 3.41
96a -7.4443 111a 0.3644 4.6

86 singlet∆E (eV): 7.00Osc. strength : 3.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6482 106a -0.6101 2.03
96a -7.4443 110a 0.0908 2.46
96a -7.4443 112a 0.4303 1.64
97a -7.2541 108a -0.1570 2.54
97a -7.2541 109a 0.0464 11.05
97a -7.2541 112a 0.4303 30.12
97a -7.2541 114a 0.5747 2.98
97a -7.2541 117a 0.7702 3.48
97a -7.2541 120a 1.0289 2.69
99a -7.2053 109a 0.0464 1.17

87 singlet∆E (eV): 7.00Osc. strength : 4.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6482 106a -0.6101 1.19
96a -7.4443 110a 0.0908 11.07
96a -7.4443 111a 0.3644 1.84
96a -7.4443 112a 0.4303 1.79
96a -7.4443 114a 0.5747 1.21
96a -7.4443 115a 0.7136 1.24
97a -7.2541 109a 0.0464 3.53
97a -7.2541 112a 0.4303 12.92
97a -7.2541 114a 0.5747 2.85
98a -7.2264 109a 0.0464 3

88 singlet∆E (eV): 7.02Osc. strength : 9.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6482 106a -0.6101 2.84
95a -7.6482 107a -0.4331 1.2
96a -7.4443 110a 0.0908 2.16
98a -7.2264 109a 0.0464 5.71
98a -7.2264 110a 0.0908 10.24
98a -7.2264 111a 0.3644 33.53
98a -7.2264 112a 0.4303 3.91
98a -7.2264 114a 0.5747 4.96
99a -7.2053 109a 0.0464 1.65
99a -7.2053 110a 0.0908 4.52

89 singlet∆E (eV): 7.05Osc. strength : 2.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6482 109a 0.0464 6.54
96a -7.4443 109a 0.0464 28.61
96a -7.4443 110a 0.0908 5.86
98a -7.2264 111a 0.3644 6.41
98a -7.2264 112a 0.4303 1.77
99a -7.2053 111a 0.3644 11.35
99a -7.2053 112a 0.4303 5.26
99a -7.2053 115a 0.7136 1.71
100a -7.0785 111a 0.3644 6.4
100a -7.0785 113a 0.5082 4.27

90 singlet∆E (eV): 7.06Osc. strength : 4.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.9691 102a -2.0964 10.02
91a -9.4588 103a -1.7311 8.3
91a -9.4588 104a -1.6473 71.66
92a -9.4018 103a -1.7311 2.08
92a -9.4018 104a -1.6473 4.08

91 singlet∆E (eV): 7.07Osc. strength : 9.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.6281 102a -2.0964 1.16
89a -9.9691 102a -2.0964 81.54
91a -9.4588 103a -1.7311 1.66
91a -9.4588 104a -1.6473 8.7
95a -7.6482 110a 0.0908 2.44

92 singlet∆E (eV): 7.09Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2264 108a -0.1570 3.57
98a -7.2264 109a 0.0464 3.59
98a -7.2264 111a 0.3644 9.95
98a -7.2264 112a 0.4303 12.7
98a -7.2264 114a 0.5747 37.32
98a -7.2264 116a 0.7352 1.33
98a -7.2264 118a 0.8571 5.92
98a -7.2264 128a 1.7234 1.26
99a -7.2053 111a 0.3644 3.2
99a -7.2053 112a 0.4303 1.56

93 singlet∆E (eV): 7.11Osc. strength : 3.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.2922 101a -2.3773 2.08
95a -7.6482 110a 0.0908 1.19
96a -7.4443 109a 0.0464 2.87
96a -7.4443 110a 0.0908 1.84
96a -7.4443 111a 0.3644 2.14
96a -7.4443 113a 0.5082 6.33
96a -7.4443 117a 0.7702 1.24
96a -7.4443 119a 0.9814 1.46
97a -7.2541 113a 0.5082 1.25
98a -7.2264 111a 0.3644 1.17

94 singlet∆E (eV): 7.13Osc. strength : 4.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.2922 101a -2.3773 1.99
95a -7.6482 110a 0.0908 2.86
96a -7.4443 110a 0.0908 1.13
98a -7.2264 109a 0.0464 6.43
98a -7.2264 110a 0.0908 1.6
98a -7.2264 113a 0.5082 56.39
98a -7.2264 117a 0.7702 2.9
98a -7.2264 118a 0.8571 1.93
98a -7.2264 119a 0.9814 6.31
98a -7.2264 121a 1.1238 1.67

95 singlet∆E (eV): 7.13Osc. strength : 2.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.2922 101a -2.3773 25.04
89a -9.9691 102a -2.0964 1.26
95a -7.6482 108a -0.1570 2.84
95a -7.6482 110a 0.0908 35.08
95a -7.6482 111a 0.3644 1.01
95a -7.6482 113a 0.5082 1.94
98a -7.2264 113a 0.5082 2.87
98a -7.2264 114a 0.5747 2.4
99a -7.2053 113a 0.5082 3.13
99a -7.2053 114a 0.5747 2.05

96 singlet∆E (eV): 7.14Osc. strength : 8.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.2922 101a -2.3773 5.25
95a -7.6482 110a 0.0908 8.09
97a -7.2541 109a 0.0464 1.33
97a -7.2541 110a 0.0908 1.11
97a -7.2541 111a 0.3644 36.86
97a -7.2541 112a 0.4303 2.58
97a -7.2541 114a 0.5747 15.87
97a -7.2541 116a 0.7352 1.37
97a -7.2541 118a 0.8571 2.01
97a -7.2541 119a 0.9814 1.8

97 singlet∆E (eV): 7.14Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.2922 101a -2.3773 57.38
89a -9.9691 102a -2.0964 1.01
95a -7.6482 110a 0.0908 9.73
97a -7.2541 111a 0.3644 7.25
97a -7.2541 114a 0.5747 3
99a -7.2053 113a 0.5082 3.39

98 singlet∆E (eV): 7.16Osc. strength : 6.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6482 110a 0.0908 3.69
96a -7.4443 110a 0.0908 1.84
96a -7.4443 111a 0.3644 7.56
96a -7.4443 113a 0.5082 1.64
97a -7.2541 110a 0.0908 1.82
97a -7.2541 111a 0.3644 9.61
97a -7.2541 112a 0.4303 1.22
97a -7.2541 114a 0.5747 3.38
98a -7.2264 114a 0.5747 7.86
99a -7.2053 112a 0.4303 1.19

99 singlet∆E (eV): 7.19Osc. strength : 4.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.6398 105a -0.6786 1.85
94a -8.6398 106a -0.6101 1.1
95a -7.6482 110a 0.0908 5.13
96a -7.4443 109a 0.0464 1.45
96a -7.4443 110a 0.0908 1.58
96a -7.4443 111a 0.3644 7.02
96a -7.4443 113a 0.5082 2.86
98a -7.2264 112a 0.4303 1.06
99a -7.2053 109a 0.0464 1.01
99a -7.2053 110a 0.0908 1.93

100 singlet∆E (eV): 7.20Osc. strength : 3.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.6932 105a -0.6786 4.41
94a -8.6398 105a -0.6786 83.87
94a -8.6398 106a -0.6101 2.05

101 singlet∆E (eV): 7.21Osc. strength : 2.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6482 110a 0.0908 1.16
96a -7.4443 111a 0.3644 1.35
96a -7.4443 112a 0.4303 2.13
96a -7.4443 113a 0.5082 1.6
96a -7.4443 114a 0.5747 2.93
96a -7.4443 118a 0.8571 1.24
97a -7.2541 109a 0.0464 2.69
97a -7.2541 110a 0.0908 3.12
97a -7.2541 111a 0.3644 14.82
97a -7.2541 112a 0.4303 1.09

102 singlet∆E (eV): 7.22Osc. strength : 5.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4443 111a 0.3644 1.29
96a -7.4443 114a 0.5747 4.9
96a -7.4443 118a 0.8571 1.01
97a -7.2541 109a 0.0464 2.25
97a -7.2541 110a 0.0908 1.05
97a -7.2541 111a 0.3644 8.64
97a -7.2541 113a 0.5082 1.08
97a -7.2541 114a 0.5747 21.02
97a -7.2541 117a 0.7702 1.3
99a -7.2053 113a 0.5082 1.16

103 singlet∆E (eV): 7.23Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6482 110a 0.0908 2.02
95a -7.6482 111a 0.3644 1.82
96a -7.4443 109a 0.0464 1.73
96a -7.4443 110a 0.0908 3.93
96a -7.4443 111a 0.3644 37.91
96a -7.4443 112a 0.4303 1.12
96a -7.4443 113a 0.5082 2.96
96a -7.4443 114a 0.5747 2.68
97a -7.2541 111a 0.3644 1.81
97a -7.2541 114a 0.5747 3.13

104 singlet∆E (eV): 7.25Osc. strength : 2.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4443 111a 0.3644 1.18
96a -7.4443 112a 0.4303 19.81
96a -7.4443 114a 0.5747 14.92
97a -7.2541 113a 0.5082 2.13
97a -7.2541 117a 0.7702 1.05
97a -7.2541 118a 0.8571 3.31
98a -7.2264 114a 0.5747 2.23
98a -7.2264 117a 0.7702 4.39
99a -7.2053 112a 0.4303 8
99a -7.2053 114a 0.5747 1.87

105 singlet∆E (eV): 7.27Osc. strength : 7.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2541 112a 0.4303 1.41
98a -7.2264 109a 0.0464 1.2
98a -7.2264 112a 0.4303 48.76
98a -7.2264 113a 0.5082 2.8
98a -7.2264 114a 0.5747 9.79
98a -7.2264 115a 0.7136 1.09
98a -7.2264 116a 0.7352 1.29
98a -7.2264 117a 0.7702 6.41
99a -7.2053 112a 0.4303 5.56
99a -7.2053 114a 0.5747 3.16

106 singlet∆E (eV): 7.27Osc. strength : 1.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.6932 103a -1.7311 25.85
90a -9.6932 106a -0.6101 7.99
94a -8.6398 106a -0.6101 49.07
94a -8.6398 107a -0.4331 1.16
95a -7.6482 110a 0.0908 1
95a -7.6482 111a 0.3644 1.29

107 singlet∆E (eV): 7.29Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4443 112a 0.4303 6.13
97a -7.2541 109a 0.0464 1.28
97a -7.2541 110a 0.0908 2.15
97a -7.2541 111a 0.3644 1.19
97a -7.2541 113a 0.5082 16.28
97a -7.2541 114a 0.5747 2.82
97a -7.2541 115a 0.7136 1.18
97a -7.2541 117a 0.7702 4.82
97a -7.2541 118a 0.8571 32.25
97a -7.2541 126a 1.5509 1.4

108 singlet∆E (eV): 7.30Osc. strength : 9.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.6932 103a -1.7311 57.69
93a -8.8357 105a -0.6786 1.63
93a -8.8357 106a -0.6101 1.49
94a -8.6398 106a -0.6101 25.47
94a -8.6398 107a -0.4331 4.1

109 singlet∆E (eV): 7.32Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8357 105a -0.6786 7.64
95a -7.6482 111a 0.3644 20.73
95a -7.6482 112a 0.4303 1.57
95a -7.6482 113a 0.5082 3.16
95a -7.6482 117a 0.7702 1.11
96a -7.4443 112a 0.4303 18.07
96a -7.4443 114a 0.5747 5.52
96a -7.4443 117a 0.7702 1.88
97a -7.2541 113a 0.5082 2.37
97a -7.2541 118a 0.8571 1.74

110 singlet∆E (eV): 7.33Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.6932 105a -0.6786 1.95
93a -8.8357 105a -0.6786 27.41
95a -7.6482 111a 0.3644 10.6
95a -7.6482 113a 0.5082 1.71
96a -7.4443 112a 0.4303 8.1
96a -7.4443 117a 0.7702 4.76
97a -7.2541 118a 0.8571 1.06
98a -7.2264 112a 0.4303 2.19
98a -7.2264 117a 0.7702 1.83
98a -7.2264 118a 0.8571 3.84

111 singlet∆E (eV): 7.33Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6482 111a 0.3644 2.43
96a -7.4443 113a 0.5082 2.49
97a -7.2541 117a 0.7702 1.64
97a -7.2541 118a 0.8571 1.44
98a -7.2264 109a 0.0464 1.01
98a -7.2264 110a 0.0908 1.12
98a -7.2264 111a 0.3644 5.97
98a -7.2264 112a 0.4303 8.93
98a -7.2264 113a 0.5082 2.12
98a -7.2264 114a 0.5747 2.04

112 singlet∆E (eV): 7.34Osc. strength : 3.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.9691 105a -0.6786 1.1
90a -9.6932 103a -1.7311 1.23
93a -8.8357 105a -0.6786 43.53
93a -8.8357 106a -0.6101 3.73
95a -7.6482 111a 0.3644 8.26
95a -7.6482 112a 0.4303 2.48
95a -7.6482 113a 0.5082 4.08
96a -7.4443 113a 0.5082 2.35
96a -7.4443 118a 0.8571 1.56
97a -7.2541 113a 0.5082 1.4

113 singlet∆E (eV): 7.36Osc. strength : 3.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8357 105a -0.6786 1.03
95a -7.6482 111a 0.3644 1.59
96a -7.4443 113a 0.5082 3.9
97a -7.2541 111a 0.3644 4.1
97a -7.2541 113a 0.5082 44.34
97a -7.2541 117a 0.7702 6.13
97a -7.2541 118a 0.8571 6
97a -7.2541 119a 0.9814 2.52
97a -7.2541 121a 1.1238 1.91
98a -7.2264 117a 0.7702 1.32

114 singlet∆E (eV): 7.37Osc. strength : 3.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.2922 102a -2.0964 4.59
93a -8.8357 105a -0.6786 1.05
94a -8.6398 107a -0.4331 2.01
95a -7.6482 111a 0.3644 14.8
95a -7.6482 113a 0.5082 2.99
96a -7.4443 109a 0.0464 1.18
96a -7.4443 111a 0.3644 4.61
96a -7.4443 112a 0.4303 4.98
96a -7.4443 114a 0.5747 4.61
96a -7.4443 118a 0.8571 2.61

115 singlet∆E (eV): 7.37Osc. strength : 5.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5560 101a -2.3773 8.39
88a -10.2922 102a -2.0964 53.54
93a -8.8357 105a -0.6786 1.73
95a -7.6482 111a 0.3644 3.02
96a -7.4443 113a 0.5082 5.83
98a -7.2264 117a 0.7702 2.26
99a -7.2053 113a 0.5082 1.9
99a -7.2053 115a 0.7136 1.14
99a -7.2053 117a 0.7702 2.07
100a -7.0785 115a 0.7136 2.97

116 singlet∆E (eV): 7.38Osc. strength : 9.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5560 101a -2.3773 1.68
88a -10.2922 102a -2.0964 13.15
90a -9.6932 103a -1.7311 2.06
90a -9.6932 104a -1.6473 2.07
90a -9.6932 106a -0.6101 1.02
93a -8.8357 106a -0.6101 1.16
94a -8.6398 107a -0.4331 17.1
95a -7.6482 111a 0.3644 1.56
95a -7.6482 112a 0.4303 1.42
96a -7.4443 113a 0.5082 13.52

117 singlet∆E (eV): 7.38Osc. strength : 6.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.2922 102a -2.0964 11.4
90a -9.6932 103a -1.7311 1.55
90a -9.6932 104a -1.6473 5.23
90a -9.6932 106a -0.6101 3.75
94a -8.6398 107a -0.4331 29.4
95a -7.6482 112a 0.4303 5.27
95a -7.6482 113a 0.5082 1.85
96a -7.4443 111a 0.3644 1.26
96a -7.4443 113a 0.5082 2.83
97a -7.2541 115a 0.7136 1.12

118 singlet∆E (eV): 7.38Osc. strength : 3.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8357 106a -0.6101 6.78
94a -8.6398 107a -0.4331 10.74
95a -7.6482 112a 0.4303 3.8
96a -7.4443 111a 0.3644 1.27
96a -7.4443 112a 0.4303 1.89
96a -7.4443 113a 0.5082 4.93
97a -7.2541 113a 0.5082 2
97a -7.2541 115a 0.7136 1.54
97a -7.2541 118a 0.8571 4.27
98a -7.2264 117a 0.7702 1.7

119 singlet∆E (eV): 7.41Osc. strength : 4.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.6932 104a -1.6473 46.16
90a -9.6932 105a -0.6786 4.53
90a -9.6932 106a -0.6101 5.55
93a -8.8357 105a -0.6786 3.58
93a -8.8357 106a -0.6101 15.76
94a -8.6398 106a -0.6101 1.11
94a -8.6398 107a -0.4331 6.37
95a -7.6482 112a 0.4303 1.35
100a -7.0785 115a 0.7136 2.71

120 singlet∆E (eV): 7.41Osc. strength : 2.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.6932 104a -1.6473 7.1
90a -9.6932 105a -0.6786 5.41
95a -7.6482 108a -0.1570 1.28
95a -7.6482 110a 0.0908 1.53
95a -7.6482 111a 0.3644 1.92
95a -7.6482 112a 0.4303 34.34
95a -7.6482 114a 0.5747 4.33
96a -7.4443 114a 0.5747 1.76
97a -7.2541 118a 0.8571 1.99
99a -7.2053 115a 0.7136 1.04

121 singlet∆E (eV): 7.42Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.6932 104a -1.6473 2.45
90a -9.6932 105a -0.6786 11.73
93a -8.8357 106a -0.6101 15.09
94a -8.6398 106a -0.6101 2.14
94a -8.6398 107a -0.4331 4.02
95a -7.6482 110a 0.0908 1.31
95a -7.6482 111a 0.3644 2.85
95a -7.6482 112a 0.4303 1.14
95a -7.6482 113a 0.5082 4.74
96a -7.4443 111a 0.3644 1.3

122 singlet∆E (eV): 7.43Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.6932 105a -0.6786 9.14
93a -8.8357 106a -0.6101 22.17
94a -8.6398 107a -0.4331 2.71
95a -7.6482 110a 0.0908 1.43
95a -7.6482 112a 0.4303 16.17
95a -7.6482 113a 0.5082 3.18
96a -7.4443 111a 0.3644 2
96a -7.4443 112a 0.4303 1.2
96a -7.4443 117a 0.7702 1.91
99a -7.2053 116a 0.7352 2.14

123 singlet∆E (eV): 7.45Osc. strength : 4.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.6932 104a -1.6473 2.85
90a -9.6932 105a -0.6786 1.07
93a -8.8357 106a -0.6101 3.58
94a -8.6398 107a -0.4331 3.28
95a -7.6482 110a 0.0908 2.54
95a -7.6482 111a 0.3644 3.78
95a -7.6482 112a 0.4303 9.36
95a -7.6482 113a 0.5082 33.24
95a -7.6482 115a 0.7136 1.7
96a -7.4443 114a 0.5747 6.65

124 singlet∆E (eV): 7.45Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5560 101a -2.3773 2.92
90a -9.6932 104a -1.6473 1.19
90a -9.6932 105a -0.6786 9.42
93a -8.8357 106a -0.6101 2.02
93a -8.8357 107a -0.4331 3.19
94a -8.6398 107a -0.4331 1.24
94a -8.6398 108a -0.1570 1.24
95a -7.6482 110a 0.0908 1.03
95a -7.6482 113a 0.5082 7.15
96a -7.4443 113a 0.5082 2.93

125 singlet∆E (eV): 7.47Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5560 101a -2.3773 4.29
90a -9.6932 104a -1.6473 9.13
90a -9.6932 105a -0.6786 30.12
91a -9.4588 105a -0.6786 2.12
93a -8.8357 106a -0.6101 6.91
94a -8.6398 105a -0.6786 1.83
94a -8.6398 106a -0.6101 1.64
94a -8.6398 107a -0.4331 1.11
95a -7.6482 113a 0.5082 9.71
96a -7.4443 114a 0.5747 2.44

126 singlet∆E (eV): 7.48Osc. strength : 7.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7252 101a -2.3773 1.92
86a -10.7252 102a -2.0964 1.28
87a -10.5560 101a -2.3773 44.36
87a -10.5560 102a -2.0964 1.14
88a -10.2922 102a -2.0964 7.7
90a -9.6932 104a -1.6473 3.13
90a -9.6932 105a -0.6786 6.12
90a -9.6932 106a -0.6101 1.1
93a -8.8357 106a -0.6101 2.41
95a -7.6482 113a 0.5082 2.19

127 singlet∆E (eV): 7.48Osc. strength : 4.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5560 101a -2.3773 15.02
88a -10.2922 102a -2.0964 1.31
93a -8.8357 107a -0.4331 1.33
95a -7.6482 113a 0.5082 1.67
96a -7.4443 112a 0.4303 1.28
96a -7.4443 114a 0.5747 3.05
96a -7.4443 117a 0.7702 1.09
96a -7.4443 120a 1.0289 1.1
98a -7.2264 116a 0.7352 2.26
99a -7.2053 116a 0.7352 12.3

128 singlet∆E (eV): 7.52Osc. strength : 5.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.9691 103a -1.7311 4.04
89a -9.9691 106a -0.6101 1.27
90a -9.6932 106a -0.6101 2.39
93a -8.8357 106a -0.6101 2.11
93a -8.8357 107a -0.4331 56.43
94a -8.6398 108a -0.1570 9.3
94a -8.6398 110a 0.0908 1.57
96a -7.4443 111a 0.3644 1.11
96a -7.4443 114a 0.5747 1.46
99a -7.2053 118a 0.8571 1.4

129 singlet∆E (eV): 7.52Osc. strength : 3.43E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8357 107a -0.4331 1.67
95a -7.6482 113a 0.5082 2.52
96a -7.4443 111a 0.3644 1.67
96a -7.4443 113a 0.5082 5.89
96a -7.4443 114a 0.5747 3.04
96a -7.4443 116a 0.7352 1.23
97a -7.2541 117a 0.7702 1.32
98a -7.2264 116a 0.7352 5.31
99a -7.2053 114a 0.5747 2.06
99a -7.2053 116a 0.7352 28.42

130 singlet∆E (eV): 7.54Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4443 114a 0.5747 1.33
97a -7.2541 112a 0.4303 2.91
97a -7.2541 113a 0.5082 1.91
97a -7.2541 114a 0.5747 6.73
97a -7.2541 115a 0.7136 8.25
97a -7.2541 117a 0.7702 41.48
97a -7.2541 118a 0.8571 12.38
97a -7.2541 120a 1.0289 1.79
97a -7.2541 124a 1.3912 1.19
97a -7.2541 125a 1.4965 1.39

131 singlet∆E (eV): 7.56Osc. strength : 5.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7252 101a -2.3773 1.86
89a -9.9691 103a -1.7311 63.54
89a -9.9691 106a -0.6101 2.87
90a -9.6932 104a -1.6473 4.41
90a -9.6932 106a -0.6101 6.98
96a -7.4443 113a 0.5082 1.23
96a -7.4443 117a 0.7702 2.76
100a -7.0785 121a 1.1238 1.3

132 singlet∆E (eV): 7.56Osc. strength : 2.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.9691 103a -1.7311 1.01
90a -9.6932 104a -1.6473 3.65
90a -9.6932 106a -0.6101 13.16
90a -9.6932 107a -0.4331 1
93a -8.8357 107a -0.4331 1.34
94a -8.6398 106a -0.6101 1.11
95a -7.6482 112a 0.4303 1.46
96a -7.4443 112a 0.4303 2.54
96a -7.4443 113a 0.5082 9.27
96a -7.4443 117a 0.7702 12.02

133 singlet∆E (eV): 7.56Osc. strength : 7.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2541 115a 0.7136 2.39
97a -7.2541 117a 0.7702 1.45
97a -7.2541 118a 0.8571 1.86
98a -7.2264 113a 0.5082 4.45
98a -7.2264 114a 0.5747 4.67
98a -7.2264 115a 0.7136 43.83
98a -7.2264 118a 0.8571 17.24
98a -7.2264 122a 1.3119 1.17
99a -7.2053 114a 0.5747 1.02
99a -7.2053 115a 0.7136 7.24

134 singlet∆E (eV): 7.57Osc. strength : 5.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7252 101a -2.3773 1.93
87a -10.5560 102a -2.0964 1.8
89a -9.9691 103a -1.7311 11.52
90a -9.6932 103a -1.7311 1.39
90a -9.6932 104a -1.6473 3.99
90a -9.6932 106a -0.6101 23.89
90a -9.6932 107a -0.4331 1.83
91a -9.4588 106a -0.6101 1.75
93a -8.8357 106a -0.6101 2.51
93a -8.8357 107a -0.4331 2.73

135 singlet∆E (eV): 7.57Osc. strength : 3.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.9691 103a -1.7311 3.21
90a -9.6932 104a -1.6473 1.69
90a -9.6932 106a -0.6101 7.96
93a -8.8357 107a -0.4331 2.66
94a -8.6398 106a -0.6101 1.02
95a -7.6482 113a 0.5082 1.44
96a -7.4443 113a 0.5082 1.94
96a -7.4443 115a 0.7136 1.09
96a -7.4443 116a 0.7352 2.66
96a -7.4443 117a 0.7702 1.75

136 singlet∆E (eV): 7.60Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6482 114a 0.5747 1.5
97a -7.2541 118a 0.8571 1.02
98a -7.2264 114a 0.5747 4.66
98a -7.2264 115a 0.7136 23
98a -7.2264 117a 0.7702 6.18
98a -7.2264 118a 0.8571 30.83
98a -7.2264 119a 0.9814 6.8
99a -7.2053 114a 0.5747 1.03
99a -7.2053 115a 0.7136 5.33
99a -7.2053 118a 0.8571 4.44

137 singlet∆E (eV): 7.60Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7774 101a -2.3773 2.1
86a -10.7252 101a -2.3773 25.4
87a -10.5560 101a -2.3773 1.62
87a -10.5560 102a -2.0964 6.27
89a -9.9691 103a -1.7311 1.32
96a -7.4443 113a 0.5082 3.09
96a -7.4443 115a 0.7136 4.1
96a -7.4443 117a 0.7702 9.35
98a -7.2264 113a 0.5082 1.63
98a -7.2264 118a 0.8571 1.44

138 singlet∆E (eV): 7.61Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7252 101a -2.3773 12.11
87a -10.5560 102a -2.0964 6.02
95a -7.6482 111a 0.3644 1.8
95a -7.6482 112a 0.4303 2.58
95a -7.6482 114a 0.5747 24.64
95a -7.6482 116a 0.7352 1.37
96a -7.4443 116a 0.7352 1.28
96a -7.4443 117a 0.7702 1.05
97a -7.2541 116a 0.7352 10.27
97a -7.2541 121a 1.1238 1.08

139 singlet∆E (eV): 7.62Osc. strength : 6.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7252 101a -2.3773 3.16
87a -10.5560 102a -2.0964 2.82
95a -7.6482 114a 0.5747 1.13
96a -7.4443 114a 0.5747 1.25
96a -7.4443 116a 0.7352 4.44
97a -7.2541 116a 0.7352 46.99
97a -7.2541 119a 0.9814 1.5
97a -7.2541 121a 1.1238 1.24
97a -7.2541 126a 1.5509 1.54
98a -7.2264 113a 0.5082 1.73

140 singlet∆E (eV): 7.62Osc. strength : 9.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7252 101a -2.3773 1.11
95a -7.6482 111a 0.3644 1.87
95a -7.6482 112a 0.4303 2.49
95a -7.6482 114a 0.5747 26.48
95a -7.6482 116a 0.7352 1.45
96a -7.4443 116a 0.7352 1.03
96a -7.4443 117a 0.7702 2.63
96a -7.4443 118a 0.8571 1.28
97a -7.2541 116a 0.7352 12.5
98a -7.2264 113a 0.5082 3.23

141 singlet∆E (eV): 7.63Osc. strength : 4.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7252 101a -2.3773 10.03
87a -10.5560 102a -2.0964 9.49
95a -7.6482 112a 0.4303 3.1
95a -7.6482 114a 0.5747 16.41
95a -7.6482 116a 0.7352 1.41
96a -7.4443 113a 0.5082 2.41
96a -7.4443 115a 0.7136 6.93
96a -7.4443 116a 0.7352 1.13
96a -7.4443 117a 0.7702 8.62
97a -7.2541 116a 0.7352 2.17

142 singlet∆E (eV): 7.63Osc. strength : 2.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4443 116a 0.7352 15.49
97a -7.2541 116a 0.7352 2.12
97a -7.2541 120a 1.0289 1.3
98a -7.2264 118a 0.8571 1.41
98a -7.2264 119a 0.9814 6.72
99a -7.2053 116a 0.7352 6.19
99a -7.2053 120a 1.0289 11.42
99a -7.2053 121a 1.1238 1.67
100a -7.0785 116a 0.7352 3.14
100a -7.0785 120a 1.0289 6.58

143 singlet∆E (eV): 7.64Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5560 102a -2.0964 1.21
96a -7.4443 112a 0.4303 1.28
96a -7.4443 114a 0.5747 1.87
96a -7.4443 115a 0.7136 10.12
96a -7.4443 116a 0.7352 10.34
96a -7.4443 118a 0.8571 4.55
97a -7.2541 116a 0.7352 3.69
97a -7.2541 117a 0.7702 1.03
97a -7.2541 119a 0.9814 3.72
97a -7.2541 126a 1.5509 1.01

144 singlet∆E (eV): 7.66Osc. strength : 8.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5560 102a -2.0964 5.83
89a -9.9691 104a -1.6473 2.41
96a -7.4443 114a 0.5747 1.19
96a -7.4443 118a 0.8571 9.34
97a -7.2541 113a 0.5082 1.62
97a -7.2541 114a 0.5747 3.9
97a -7.2541 115a 0.7136 2.06
97a -7.2541 116a 0.7352 4.56
97a -7.2541 118a 0.8571 1.39
97a -7.2541 119a 0.9814 26.61

145 singlet∆E (eV): 7.67Osc. strength : 1.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.9691 104a -1.6473 15.23
89a -9.9691 106a -0.6101 1.19
95a -7.6482 114a 0.5747 2.66
96a -7.4443 114a 0.5747 2.06
96a -7.4443 115a 0.7136 5.05
96a -7.4443 118a 0.8571 20.64
97a -7.2541 114a 0.5747 1.38
97a -7.2541 119a 0.9814 9.77
97a -7.2541 121a 1.1238 2.06
97a -7.2541 123a 1.3549 1.11

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5560 102a -2.0964 5.04
89a -9.9691 104a -1.6473 49.66
89a -9.9691 106a -0.6101 2.52
96a -7.4443 114a 0.5747 1.28
96a -7.4443 115a 0.7136 4.92
96a -7.4443 116a 0.7352 3.36
96a -7.4443 118a 0.8571 6.61
99a -7.2053 119a 0.9814 1.76
99a -7.2053 121a 1.1238 2.01
100a -7.0785 122a 1.3119 1.96

147 singlet∆E (eV): 7.69Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7252 101a -2.3773 3.8
87a -10.5560 102a -2.0964 17.31
89a -9.9691 104a -1.6473 5.32
94a -8.6398 108a -0.1570 2.94
96a -7.4443 112a 0.4303 1.24
96a -7.4443 115a 0.7136 12.46
96a -7.4443 116a 0.7352 1.16
96a -7.4443 117a 0.7702 3.49
96a -7.4443 119a 0.9814 2.04
97a -7.2541 119a 0.9814 4.23

148 singlet∆E (eV): 7.70Osc. strength : 4.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.9691 104a -1.6473 8.35
96a -7.4443 115a 0.7136 12.63
96a -7.4443 116a 0.7352 10.29
96a -7.4443 117a 0.7702 10.02
96a -7.4443 118a 0.8571 11.03
96a -7.4443 119a 0.9814 4.24
97a -7.2541 116a 0.7352 1.01
97a -7.2541 119a 0.9814 1
98a -7.2264 115a 0.7136 1.01
99a -7.2053 114a 0.5747 1.11

149 singlet∆E (eV): 7.71Osc. strength : 6.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7252 101a -2.3773 15.08
87a -10.5560 102a -2.0964 23.61
87a -10.5560 104a -1.6473 1.35
89a -9.9691 104a -1.6473 3.8
89a -9.9691 105a -0.6786 1.18
94a -8.6398 108a -0.1570 2.21
96a -7.4443 116a 0.7352 2.98
96a -7.4443 117a 0.7702 2.88
96a -7.4443 119a 0.9814 4.17
99a -7.2053 119a 0.9814 3.52

150 singlet∆E (eV): 7.73Osc. strength : 7.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7252 101a -2.3773 1.39
94a -8.6398 108a -0.1570 1.54
95a -7.6482 115a 0.7136 1.11
95a -7.6482 117a 0.7702 3.68
96a -7.4443 115a 0.7136 9.32
96a -7.4443 116a 0.7352 5.15
96a -7.4443 119a 0.9814 11.28
96a -7.4443 120a 1.0289 1.01
97a -7.2541 120a 1.0289 1.66
97a -7.2541 121a 1.1238 1.48

151 singlet∆E (eV): 7.74Osc. strength : 2.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7252 102a -2.0964 1.1
97a -7.2541 112a 0.4303 3.7
97a -7.2541 116a 0.7352 3.05
97a -7.2541 119a 0.9814 3.63
97a -7.2541 120a 1.0289 35.82
97a -7.2541 121a 1.1238 9.53
97a -7.2541 122a 1.3119 1.69
97a -7.2541 131a 1.9630 1.11
99a -7.2053 120a 1.0289 2.57
99a -7.2053 121a 1.1238 2.01

152 singlet∆E (eV): 7.74Osc. strength : 4.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.2922 103a -1.7311 2.38
89a -9.9691 105a -0.6786 6.53
94a -8.6398 108a -0.1570 3.22
95a -7.6482 115a 0.7136 3.22
95a -7.6482 117a 0.7702 9.42
96a -7.4443 117a 0.7702 3.05
97a -7.2541 120a 1.0289 5.86
97a -7.2541 121a 1.1238 1.55
97a -7.2541 122a 1.3119 1.95
97a -7.2541 123a 1.3549 1.02

153 singlet∆E (eV): 7.76Osc. strength : 2.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.9691 105a -0.6786 15
89a -9.9691 106a -0.6101 2
91a -9.4588 105a -0.6786 1.31
94a -8.6398 108a -0.1570 3.59
98a -7.2264 111a 0.3644 1.07
98a -7.2264 116a 0.7352 2.76
98a -7.2264 118a 0.8571 2.43
98a -7.2264 119a 0.9814 3.07
98a -7.2264 121a 1.1238 13.22
98a -7.2264 122a 1.3119 7.97

154 singlet∆E (eV): 7.77Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.2922 103a -1.7311 1.01
89a -9.9691 105a -0.6786 23.98
89a -9.9691 106a -0.6101 4.53
91a -9.4588 105a -0.6786 1.71
93a -8.8357 107a -0.4331 1.55
94a -8.6398 108a -0.1570 13.55
94a -8.6398 110a 0.0908 1.08
96a -7.4443 117a 0.7702 1.48
97a -7.2541 120a 1.0289 1.66
98a -7.2264 121a 1.1238 7.52

155 singlet∆E (eV): 7.77Osc. strength : 1.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7252 101a -2.3773 4.55
87a -10.5560 102a -2.0964 4.15
89a -9.9691 105a -0.6786 23.88
89a -9.9691 106a -0.6101 2.64
91a -9.4588 105a -0.6786 1.85
93a -8.8357 107a -0.4331 5.97
93a -8.8357 108a -0.1570 2.52
94a -8.6398 108a -0.1570 25.3
94a -8.6398 110a 0.0908 2.1
99a -7.2053 121a 1.1238 2.48

156 singlet∆E (eV): 7.79Osc. strength : 3.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7252 102a -2.0964 1.86
87a -10.5560 103a -1.7311 1.89
88a -10.2922 103a -1.7311 2.02
88a -10.2922 104a -1.6473 1.42
89a -9.9691 105a -0.6786 1.03
94a -8.6398 108a -0.1570 1.63
95a -7.6482 115a 0.7136 9.88
95a -7.6482 117a 0.7702 22.93
99a -7.2053 120a 1.0289 2
99a -7.2053 122a 1.3119 1.88

157 singlet∆E (eV): 7.79Osc. strength : 7.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7774 101a -2.3773 3.63
86a -10.7252 102a -2.0964 3.95
88a -10.2922 103a -1.7311 2.4
93a -8.8357 107a -0.4331 1.51
94a -8.6398 108a -0.1570 8.21
95a -7.6482 115a 0.7136 4.93
95a -7.6482 117a 0.7702 10.53
95a -7.6482 119a 0.9814 1.31
96a -7.4443 120a 1.0289 1.81
96a -7.4443 121a 1.1238 1.42

158 singlet∆E (eV): 7.80Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7774 101a -2.3773 8.73
85a -10.7774 102a -2.0964 2.09
86a -10.7252 102a -2.0964 27.13
86a -10.7252 103a -1.7311 1.4
86a -10.7252 104a -1.6473 1.51
87a -10.5560 103a -1.7311 6.02
88a -10.2922 103a -1.7311 1.86
88a -10.2922 104a -1.6473 1.38
94a -8.6398 108a -0.1570 1.17
95a -7.6482 117a 0.7702 1.52

159 singlet∆E (eV): 7.81Osc. strength : 9.18E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7774 101a -2.3773 10.16
97a -7.2541 120a 1.0289 1.79
98a -7.2264 115a 0.7136 1.38
98a -7.2264 119a 0.9814 6.51
98a -7.2264 120a 1.0289 42.68
98a -7.2264 121a 1.1238 7.25
98a -7.2264 124a 1.3912 8.67
98a -7.2264 125a 1.4965 2.65
98a -7.2264 127a 1.5944 1.19
99a -7.2053 120a 1.0289 5.36

160 singlet∆E (eV): 7.82Osc. strength : 2.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7774 101a -2.3773 59.58
86a -10.7252 101a -2.3773 2.41
86a -10.7252 102a -2.0964 6.16
87a -10.5560 103a -1.7311 2.4
88a -10.2922 103a -1.7311 2.05
94a -8.6398 108a -0.1570 1.11
98a -7.2264 120a 1.0289 4.99
100a -7.0785 123a 1.3549 1.25

161 singlet∆E (eV): 7.83Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7774 101a -2.3773 2.73
86a -10.7252 103a -1.7311 2.04
87a -10.5560 104a -1.6473 4.64
88a -10.2922 103a -1.7311 38.74
88a -10.2922 104a -1.6473 2.21
96a -7.4443 117a 0.7702 1.03
96a -7.4443 119a 0.9814 2.2
99a -7.2053 121a 1.1238 1.32
99a -7.2053 122a 1.3119 1.36
99a -7.2053 124a 1.3912 1.01

162 singlet∆E (eV): 7.85Osc. strength : 4.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7252 102a -2.0964 4.28
88a -10.2922 103a -1.7311 4.71
97a -7.2541 117a 0.7702 6.78
97a -7.2541 122a 1.3119 15.04
97a -7.2541 123a 1.3549 3.3
97a -7.2541 124a 1.3912 5.72
97a -7.2541 125a 1.4965 1.2
97a -7.2541 126a 1.5509 10.03
97a -7.2541 127a 1.5944 2.24
97a -7.2541 133a 2.1155 1.63

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7252 102a -2.0964 13.27
89a -9.9691 104a -1.6473 1
89a -9.9691 106a -0.6101 3.12
95a -7.6482 115a 0.7136 2.1
95a -7.6482 117a 0.7702 2.13
96a -7.4443 119a 0.9814 1.58
97a -7.2541 117a 0.7702 1.68
97a -7.2541 122a 1.3119 4.86
97a -7.2541 126a 1.5509 4.54
99a -7.2053 122a 1.3119 4.34

164 singlet∆E (eV): 7.86Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.2922 103a -1.7311 1.73
89a -9.9691 106a -0.6101 1.41
93a -8.8357 108a -0.1570 1.27
95a -7.6482 111a 0.3644 2.64
95a -7.6482 114a 0.5747 2.4
95a -7.6482 116a 0.7352 7.39
95a -7.6482 117a 0.7702 6.26
95a -7.6482 119a 0.9814 7.7
95a -7.6482 120a 1.0289 4.13
95a -7.6482 124a 1.3912 1.46

165 singlet∆E (eV): 7.86Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7252 102a -2.0964 2.04
89a -9.9691 103a -1.7311 1.81
89a -9.9691 104a -1.6473 6.25
89a -9.9691 105a -0.6786 7.26
89a -9.9691 106a -0.6101 50.65
89a -9.9691 107a -0.4331 4
90a -9.6932 106a -0.6101 1.74
91a -9.4588 105a -0.6786 2
91a -9.4588 106a -0.6101 5.17
92a -9.4018 106a -0.6101 1.15

166 singlet∆E (eV): 7.87Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6482 111a 0.3644 1.03
95a -7.6482 114a 0.5747 1.88
95a -7.6482 116a 0.7352 4.8
95a -7.6482 117a 0.7702 1.31
95a -7.6482 119a 0.9814 4.12
95a -7.6482 120a 1.0289 3.5
96a -7.4443 119a 0.9814 2.07
96a -7.4443 120a 1.0289 5.16
97a -7.2541 122a 1.3119 1.24
98a -7.2264 117a 0.7702 5.1

167 singlet∆E (eV): 7.88Osc. strength : 5.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7252 102a -2.0964 2.87
88a -10.2922 103a -1.7311 2.7
95a -7.6482 114a 0.5747 1.58
95a -7.6482 116a 0.7352 4.29
95a -7.6482 119a 0.9814 3.03
95a -7.6482 120a 1.0289 2.41
96a -7.4443 119a 0.9814 4.13
96a -7.4443 120a 1.0289 6.1
97a -7.2541 119a 0.9814 1.79
98a -7.2264 117a 0.7702 2.87

168 singlet∆E (eV): 7.89Osc. strength : 4.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8357 108a -0.1570 2.37
94a -8.6398 110a 0.0908 1.79
95a -7.6482 111a 0.3644 1.52
95a -7.6482 113a 0.5082 1.08
95a -7.6482 115a 0.7136 19.72
95a -7.6482 116a 0.7352 1.52
95a -7.6482 117a 0.7702 10.68
95a -7.6482 118a 0.8571 2.82
95a -7.6482 119a 0.9814 4.15
95a -7.6482 120a 1.0289 5.96

169 singlet∆E (eV): 7.90Osc. strength : 8.95E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6482 116a 0.7352 3.34
95a -7.6482 118a 0.8571 15.98
95a -7.6482 120a 1.0289 1.93
96a -7.4443 119a 0.9814 2.33
97a -7.2541 119a 0.9814 3.76
97a -7.2541 120a 1.0289 1.89
97a -7.2541 121a 1.1238 2.11
97a -7.2541 122a 1.3119 4.75
97a -7.2541 123a 1.3549 2.25
97a -7.2541 124a 1.3912 2.29

170 singlet∆E (eV): 7.90Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.4018 105a -0.6786 1.31
93a -8.8357 108a -0.1570 3.62
94a -8.6398 110a 0.0908 2.41
95a -7.6482 115a 0.7136 1.03
95a -7.6482 116a 0.7352 2.78
95a -7.6482 118a 0.8571 6.28
95a -7.6482 120a 1.0289 4.24
96a -7.4443 119a 0.9814 4.63
96a -7.4443 120a 1.0289 1.03
97a -7.2541 119a 0.9814 10.45

171 singlet∆E (eV): 7.91Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.9691 105a -0.6786 1.21
89a -9.9691 106a -0.6101 1.05
91a -9.4588 105a -0.6786 5.62
91a -9.4588 106a -0.6101 1.27
93a -8.8357 108a -0.1570 8.15
94a -8.6398 110a 0.0908 4.1
95a -7.6482 115a 0.7136 2.83
95a -7.6482 116a 0.7352 1.2
95a -7.6482 118a 0.8571 13.87
96a -7.4443 119a 0.9814 4.83

172 singlet∆E (eV): 7.91Osc. strength : 3.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.2922 103a -1.7311 2.86
89a -9.9691 105a -0.6786 6.15
89a -9.9691 106a -0.6101 1.41
90a -9.6932 105a -0.6786 4.37
91a -9.4588 105a -0.6786 38.22
92a -9.4018 105a -0.6786 9.38
93a -8.8357 108a -0.1570 1.16
95a -7.6482 115a 0.7136 2.91
95a -7.6482 116a 0.7352 1.13
95a -7.6482 117a 0.7702 1.21

173 singlet∆E (eV): 7.92Osc. strength : 2.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4588 105a -0.6786 3.67
92a -9.4018 105a -0.6786 5.16
93a -8.8357 108a -0.1570 1.04
95a -7.6482 115a 0.7136 3.95
95a -7.6482 116a 0.7352 3.48
95a -7.6482 117a 0.7702 1.8
95a -7.6482 118a 0.8571 3.95
95a -7.6482 120a 1.0289 7.26
96a -7.4443 117a 0.7702 1.83
96a -7.4443 119a 0.9814 1.72

174 singlet∆E (eV): 7.92Osc. strength : 2.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4588 106a -0.6101 2.6
93a -8.8357 108a -0.1570 16.45
94a -8.6398 108a -0.1570 1.9
94a -8.6398 109a 0.0464 2.58
94a -8.6398 110a 0.0908 1.21
94a -8.6398 111a 0.3644 1.32
95a -7.6482 115a 0.7136 11.85
95a -7.6482 117a 0.7702 1
95a -7.6482 118a 0.8571 22.89
95a -7.6482 120a 1.0289 2.23

175 singlet∆E (eV): 7.93Osc. strength : 2.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4588 105a -0.6786 4.3
95a -7.6482 118a 0.8571 9.4
97a -7.2541 126a 1.5509 1.03
98a -7.2264 119a 0.9814 5.28
98a -7.2264 120a 1.0289 3.94
98a -7.2264 121a 1.1238 21.84
98a -7.2264 122a 1.3119 3.93
98a -7.2264 123a 1.3549 15.91
98a -7.2264 128a 1.7234 1.55
99a -7.2053 119a 0.9814 1.99

176 singlet∆E (eV): 7.94Osc. strength : 6.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4588 105a -0.6786 1.3
95a -7.6482 113a 0.5082 1.19
95a -7.6482 115a 0.7136 11.2
95a -7.6482 116a 0.7352 6.26
95a -7.6482 117a 0.7702 4.16
95a -7.6482 119a 0.9814 1.26
95a -7.6482 120a 1.0289 3.58
96a -7.4443 119a 0.9814 4.75
96a -7.4443 120a 1.0289 4.46
96a -7.4443 121a 1.1238 3.9

177 singlet∆E (eV): 7.95Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7252 102a -2.0964 3.4
86a -10.7252 103a -1.7311 3.07
87a -10.5560 103a -1.7311 2.76
87a -10.5560 104a -1.6473 2.78
88a -10.2922 103a -1.7311 15.14
88a -10.2922 104a -1.6473 2.56
93a -8.8357 108a -0.1570 3.54
96a -7.4443 118a 0.8571 1.13
96a -7.4443 123a 1.3549 1.05
96a -7.4443 126a 1.5509 1.13

178 singlet∆E (eV): 7.95Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.2922 103a -1.7311 5.59
88a -10.2922 104a -1.6473 1.34
91a -9.4588 105a -0.6786 2.17
92a -9.4018 105a -0.6786 5.73
92a -9.4018 106a -0.6101 1.38
93a -8.8357 108a -0.1570 11.79
94a -8.6398 108a -0.1570 2
94a -8.6398 109a 0.0464 1.03
95a -7.6482 117a 0.7702 1.8
96a -7.4443 117a 0.7702 1.71

179 singlet∆E (eV): 7.96Osc. strength : 4.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4588 105a -0.6786 6.86
91a -9.4588 106a -0.6101 1.15
92a -9.4018 105a -0.6786 6.86
92a -9.4018 106a -0.6101 2.82
92a -9.4018 107a -0.4331 1.41
93a -8.8357 108a -0.1570 1.17
95a -7.6482 114a 0.5747 1.03
95a -7.6482 115a 0.7136 1.17
95a -7.6482 116a 0.7352 28.33
95a -7.6482 120a 1.0289 16.02

180 singlet∆E (eV): 7.97Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4588 105a -0.6786 6.36
91a -9.4588 106a -0.6101 6.13
92a -9.4018 105a -0.6786 33.96
92a -9.4018 106a -0.6101 3.1
92a -9.4018 107a -0.4331 6.08
95a -7.6482 115a 0.7136 2
95a -7.6482 116a 0.7352 2.08
95a -7.6482 120a 1.0289 5.14
96a -7.4443 121a 1.1238 3.65
97a -7.2541 121a 1.1238 2.61

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.2922 104a -1.6473 1.58
94a -8.6398 109a 0.0464 1.21
94a -8.6398 110a 0.0908 1.73
95a -7.6482 120a 1.0289 2.46
97a -7.2541 120a 1.0289 4.87
97a -7.2541 121a 1.1238 15.28
97a -7.2541 122a 1.3119 3.96
97a -7.2541 123a 1.3549 5.49
97a -7.2541 126a 1.5509 7.22
98a -7.2264 123a 1.3549 1.95

182 singlet∆E (eV): 7.98Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.2922 104a -1.6473 1.87
89a -9.9691 106a -0.6101 5.79
90a -9.6932 106a -0.6101 5.03
91a -9.4588 105a -0.6786 2.18
91a -9.4588 106a -0.6101 54.43
91a -9.4588 107a -0.4331 1.41
92a -9.4018 106a -0.6101 12.58
95a -7.6482 116a 0.7352 1.34
95a -7.6482 118a 0.8571 1.83
95a -7.6482 120a 1.0289 2.4

183 singlet∆E (eV): 7.99Osc. strength : 2.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8357 108a -0.1570 3.03
93a -8.8357 110a 0.0908 2.78
94a -8.6398 109a 0.0464 2.93
94a -8.6398 110a 0.0908 10.37
95a -7.6482 116a 0.7352 3.49
95a -7.6482 119a 0.9814 7.15
96a -7.4443 121a 1.1238 9.25
97a -7.2541 120a 1.0289 3.88
97a -7.2541 121a 1.1238 11.5
97a -7.2541 122a 1.3119 3.96

184 singlet∆E (eV): 7.99Osc. strength : 1.04E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7252 102a -2.0964 3.02
87a -10.5560 103a -1.7311 2.3
88a -10.2922 104a -1.6473 5.98
91a -9.4588 106a -0.6101 1.43
94a -8.6398 110a 0.0908 6.16
95a -7.6482 116a 0.7352 5.35
95a -7.6482 119a 0.9814 7.19
96a -7.4443 120a 1.0289 1.55
97a -7.2541 125a 1.4965 1.46
98a -7.2264 117a 0.7702 1.1

185 singlet∆E (eV): 8.00Osc. strength : 5.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7252 102a -2.0964 1.6
88a -10.2922 103a -1.7311 2
88a -10.2922 104a -1.6473 24.18
92a -9.4018 107a -0.4331 1.01
93a -8.8357 108a -0.1570 2.27
93a -8.8357 110a 0.0908 3.16
94a -8.6398 110a 0.0908 17.54
95a -7.6482 115a 0.7136 2.17
95a -7.6482 116a 0.7352 2.76
95a -7.6482 119a 0.9814 12.32

186 singlet∆E (eV): 8.01Osc. strength : 5.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5560 103a -1.7311 1.16
88a -10.2922 104a -1.6473 1.97
93a -8.8357 108a -0.1570 5.77
93a -8.8357 110a 0.0908 2.62
94a -8.6398 110a 0.0908 15.78
95a -7.6482 115a 0.7136 1.09
95a -7.6482 116a 0.7352 2.47
95a -7.6482 118a 0.8571 3.66
95a -7.6482 119a 0.9814 10.16
95a -7.6482 120a 1.0289 2.8

187 singlet∆E (eV): 8.01Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.2922 104a -1.6473 17.93
93a -8.8357 110a 0.0908 1.04
94a -8.6398 110a 0.0908 2.07
95a -7.6482 116a 0.7352 1.63
95a -7.6482 119a 0.9814 14.32
95a -7.6482 120a 1.0289 2.92
95a -7.6482 121a 1.1238 1.29
96a -7.4443 120a 1.0289 2.1
96a -7.4443 122a 1.3119 1.54
97a -7.2541 123a 1.3549 2.63

188 singlet∆E (eV): 8.03Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5560 103a -1.7311 2.7
88a -10.2922 103a -1.7311 1.6
88a -10.2922 104a -1.6473 2.05
96a -7.4443 120a 1.0289 3.37
96a -7.4443 121a 1.1238 2.65
97a -7.2541 119a 0.9814 3.54
97a -7.2541 120a 1.0289 1.65
97a -7.2541 122a 1.3119 5.72
97a -7.2541 123a 1.3549 20.41
97a -7.2541 124a 1.3912 4.68

189 singlet∆E (eV): 8.03Osc. strength : 1.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.2922 104a -1.6473 10.52
93a -8.8357 108a -0.1570 1.9
95a -7.6482 119a 0.9814 2.93
95a -7.6482 120a 1.0289 5.59
95a -7.6482 121a 1.1238 3.72
96a -7.4443 120a 1.0289 15.99
96a -7.4443 121a 1.1238 8.51
97a -7.2541 123a 1.3549 7.39
97a -7.2541 125a 1.4965 1.42
98a -7.2264 122a 1.3119 2.63

190 singlet∆E (eV): 8.04Osc. strength : 2.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7774 102a -2.0964 1.23
86a -10.7252 102a -2.0964 2.92
87a -10.5560 103a -1.7311 11.85
87a -10.5560 104a -1.6473 3.84
88a -10.2922 104a -1.6473 8.86
92a -9.4018 106a -0.6101 4.67
92a -9.4018 107a -0.4331 4.37
93a -8.8357 108a -0.1570 1.79
94a -8.6398 109a 0.0464 2.38
95a -7.6482 119a 0.9814 3.97

191 singlet∆E (eV): 8.05Osc. strength : 4.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4588 105a -0.6786 3.73
91a -9.4588 106a -0.6101 3.86
92a -9.4018 105a -0.6786 15.48
92a -9.4018 106a -0.6101 14.45
92a -9.4018 107a -0.4331 14.63
92a -9.4018 110a 0.0908 1.02
93a -8.8357 108a -0.1570 6.22
94a -8.6398 109a 0.0464 21.63
94a -8.6398 111a 0.3644 2.3
96a -7.4443 121a 1.1238 1.42

192 singlet∆E (eV): 8.06Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7774 102a -2.0964 4.85
86a -10.7252 102a -2.0964 1.5
87a -10.5560 103a -1.7311 2.67
87a -10.5560 104a -1.6473 1.93
88a -10.2922 104a -1.6473 1.1
91a -9.4588 105a -0.6786 1.2
91a -9.4588 106a -0.6101 2.04
92a -9.4018 105a -0.6786 4.93
92a -9.4018 106a -0.6101 7.05
92a -9.4018 107a -0.4331 4.34

193 singlet∆E (eV): 8.06Osc. strength : 1.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7774 102a -2.0964 12.55
86a -10.7252 102a -2.0964 1.51
91a -9.4588 106a -0.6101 1.16
92a -9.4018 105a -0.6786 2.62
92a -9.4018 106a -0.6101 1.31
92a -9.4018 107a -0.4331 3.27
93a -8.8357 108a -0.1570 3.62
94a -8.6398 109a 0.0464 6.53
96a -7.4443 118a 0.8571 2.42
96a -7.4443 121a 1.1238 1.19

194 singlet∆E (eV): 8.07Osc. strength : 7.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.7347 101a -2.3773 1.11
85a -10.7774 102a -2.0964 62.25
86a -10.7252 102a -2.0964 3.06
87a -10.5560 104a -1.6473 1.01
92a -9.4018 107a -0.4331 1.16
96a -7.4443 122a 1.3119 3.97
98a -7.2264 125a 1.4965 3.37
98a -7.2264 127a 1.5944 1.45
99a -7.2053 125a 1.4965 3.1
99a -7.2053 127a 1.5944 1.23

195 singlet∆E (eV): 8.08Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6482 121a 1.1238 2.39
97a -7.2541 124a 1.3912 1
98a -7.2264 120a 1.0289 2.55
98a -7.2264 122a 1.3119 16.36
98a -7.2264 124a 1.3912 37.37
98a -7.2264 126a 1.5509 1.96
98a -7.2264 127a 1.5944 1.99
98a -7.2264 130a 1.9435 1.16
99a -7.2053 122a 1.3119 2.2
99a -7.2053 124a 1.3912 8.88

196 singlet∆E (eV): 8.08Osc. strength : 3.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7252 103a -1.7311 1.93
87a -10.5560 103a -1.7311 2.96
87a -10.5560 104a -1.6473 3.64
94a -8.6398 109a 0.0464 1.29
95a -7.6482 121a 1.1238 20.66
96a -7.4443 122a 1.3119 3.33
96a -7.4443 123a 1.3549 1.99
96a -7.4443 125a 1.4965 1.73
96a -7.4443 126a 1.5509 1.14
97a -7.2541 121a 1.1238 2.7

197 singlet∆E (eV): 8.10Osc. strength : 1.14E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7774 102a -2.0964 3.21
87a -10.5560 103a -1.7311 12.94
88a -10.2922 104a -1.6473 1.2
95a -7.6482 121a 1.1238 15.37
96a -7.4443 123a 1.3549 3.33
97a -7.2541 123a 1.3549 1.99
97a -7.2541 124a 1.3912 4.41
97a -7.2541 125a 1.4965 3.02
97a -7.2541 127a 1.5944 4.66
97a -7.2541 128a 1.7234 1.02

198 singlet∆E (eV): 8.11Osc. strength : 3.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5560 103a -1.7311 4.79
92a -9.4018 106a -0.6101 1.37
93a -8.8357 110a 0.0908 2.12
94a -8.6398 109a 0.0464 1.81
94a -8.6398 110a 0.0908 2.71
95a -7.6482 121a 1.1238 20.04
96a -7.4443 122a 1.3119 1.31
96a -7.4443 123a 1.3549 5.4
96a -7.4443 125a 1.4965 2.59
97a -7.2541 121a 1.1238 1.15

199 singlet∆E (eV): 8.12Osc. strength : 5.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5560 103a -1.7311 5.23
87a -10.5560 104a -1.6473 1.36
92a -9.4018 106a -0.6101 1.79
93a -8.8357 110a 0.0908 5.42
94a -8.6398 109a 0.0464 2
94a -8.6398 110a 0.0908 1.67
96a -7.4443 122a 1.3119 11.38
96a -7.4443 123a 1.3549 16.06
97a -7.2541 122a 1.3119 2.05
97a -7.2541 123a 1.3549 1.59

200 singlet∆E (eV): 8.12Osc. strength : 1.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7252 103a -1.7311 4.16
87a -10.5560 104a -1.6473 12.07
88a -10.2922 104a -1.6473 1.46
93a -8.8357 110a 0.0908 3.44
95a -7.6482 121a 1.1238 10.87
96a -7.4443 121a 1.1238 2.51
96a -7.4443 125a 1.4965 1.31
96a -7.4443 126a 1.5509 2.65
97a -7.2541 120a 1.0289 1.06
97a -7.2541 122a 1.3119 5.58

Final results

Total Energy -1894.34094031 Eh
Final Single Point Energy -1894.26480842
CPCM Dielectric -0.37025987 Eh
Nuclear Repulsion 2720.19993741 Eh

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