GENERAL INFO

Title: /Principal_dataset/3o 3o-f-anion_water__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328566
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C13H14N6O2S2
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 -4

Bond distances

Atom1 Atom2 Distance
S1 C16 1.749296
S2 C14 1.749254
N3 H21 1.007381
N3 C17 1.367653
N3 H22 1.023780
N4 C11 1.372002
N4 H24 1.007234
N4 H23 1.019882
O5 C20 1.288105
O6 C10 1.286273
C7 C8 1.538946
C7 H25 1.091458
C7 C9 1.521568
C7 C19 1.517467
C8 H26 1.091059
C8 H28 1.095245
C8 C27 1.532907
C9 C11 1.395565
C9 C10 1.418189
C10 N12 1.361030
C11 N13 1.344202
N12 C14 1.336308
N13 C14 1.342322
N15 C17 1.346876
N15 C16 1.341191
C16 N18 1.338470
C17 C19 1.391568
N18 C20 1.358743
C19 C20 1.418692
C27 H31 1.098298
C27 C29 1.522366
C27 C30 1.522173
C29 H34 1.094042
C29 H33 1.094558
C29 H32 1.092484
C30 H35 1.094065
C30 H37 1.093996
C30 H36 1.094245

Solvation input

CPCM Dielectric -0.91534505Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1778.55777951 Eh
Nuclear Repulsion 2241.03304714 Eh
Electronic Energy -4019.59082666 Eh
One Electron Energy -6986.05100465 Eh
Two Electron Energy 2966.46017799 Eh
Potential Energy -3550.28323953 Eh
Kinetic Energy 1771.72546002 Eh
Virial Ratio 2.00385631

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x -14.08423 11.06196 -3.02227
y 16.43991 -11.95090 4.48902
z 21.82656 -16.43396 5.39260
μ [Debye] 19.41866

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 -65.361721 0.00 0 0.0000
1 singlet -65.217865 3.91 31572 316.735 1.68E-02 3.86E-01 1.76E-02 1.59E-01 4.18E-01
2 singlet -65.211289 4.09 33016 302.889 6.67E-02 -4.07E-01 4.35E-01 5.56E-01 8.15E-01
3 singlet -65.207078 4.21 33940 294.640 3.29E-02 5.19E-02 3.55E-01 -4.36E-01 5.65E-01
4 singlet -65.206933 4.21 33972 294.365 4.17E-02 -4.67E-02 5.42E-01 -3.28E-01 6.35E-01
5 singlet -65.203392 4.31 34749 287.780 5.67E-01 -2.15 -6.09E-01 -5.83E-01 2.31
6 singlet -65.202570 4.33 34929 286.295 3.76E-02 5.41E-01 1.35E-01 2.06E-01 5.95E-01
7 singlet -65.202079 4.34 35037 285.414 1.23E-02 2.95E-01 1.55E-01 6.32E-02 3.39E-01
8 singlet -65.201103 4.37 35251 283.681 5.81E-02 -6.47E-01 -3.51E-01 -5.27E-03 7.36E-01
9 singlet -65.198268 4.45 35874 278.760 4.03E-03 4.90E-02 1.14E-01 1.46E-01 1.92E-01
10 singlet -65.196579 4.49 36244 275.909 1.02E-02 1.59E-01 1.68E-01 1.98E-01 3.05E-01
11 singlet -65.194977 4.54 36596 273.258 2.69E-02 2.27E-01 -2.83E-01 -3.31E-01 4.92E-01
12 singlet -65.194438 4.55 36714 272.378 2.62E-02 -3.48E-01 8.50E-02 3.27E-01 4.85E-01
13 singlet -65.191912 4.62 37269 268.325 1.75E-01 -7.16E-01 7.10E-01 7.31E-01 1.24
14 singlet -65.190031 4.67 37681 265.387 1.06E-02 8.90E-02 -2.86E-01 5.40E-02 3.04E-01
15 singlet -65.189484 4.69 37801 264.543 7.16E-04 2.50E-02 7.28E-02 1.75E-02 7.89E-02
16 singlet -65.188990 4.70 37910 263.786 5.87E-02 8.93E-02 -6.43E-01 -2.96E-01 7.14E-01
17 singlet -65.188824 4.70 37946 263.533 1.10E-01 -1.12E-01 -5.07E-01 8.31E-01 9.81E-01
18 singlet -65.185855 4.79 38598 259.084 1.69E-02 1.97E-01 3.15E-01 -7.44E-02 3.79E-01
19 singlet -65.183874 4.84 39033 256.198 6.66E-04 -2.17E-02 5.17E-02 4.96E-02 7.49E-02
20 singlet -65.183815 4.84 39046 256.114 1.09E-03 -9.16E-02 2.44E-02 1.47E-02 9.59E-02
21 singlet -65.183168 4.86 39188 255.186 2.54E-03 8.50E-02 5.14E-02 1.07E-01 1.46E-01
22 singlet -65.182117 4.89 39418 253.691 2.59E-03 -7.90E-02 -1.10E-01 -5.70E-02 1.47E-01
23 singlet -65.181947 4.89 39456 253.452 9.12E-03 6.97E-02 2.05E-01 1.70E-01 2.76E-01
24 singlet -65.181518 4.90 39550 252.849 5.35E-03 -1.99E-01 -6.58E-02 -1.99E-02 2.11E-01
25 singlet -65.180869 4.92 39692 251.941 1.15E-03 8.82E-02 -3.71E-02 2.13E-02 9.80E-02
26 singlet -65.180794 4.92 39709 251.837 7.35E-04 4.18E-02 -6.54E-02 -8.25E-03 7.81E-02
27 singlet -65.180520 4.93 39769 251.456 2.34E-03 -1.32E-01 3.35E-02 2.87E-02 1.39E-01
28 singlet -65.180059 4.94 39870 250.819 2.38E-02 -4.42E-01 3.04E-02 -6.66E-03 4.43E-01
29 singlet -65.179128 4.97 40074 249.539 1.91E-02 4.45E-02 -2.63E-01 -2.92E-01 3.96E-01
30 singlet -65.178154 5.00 40288 248.214 4.57E-03 -1.69E-01 9.23E-02 6.89E-04 1.93E-01
31 singlet -65.177504 5.01 40431 247.340 6.26E-03 -4.88E-02 1.54E-01 -1.57E-01 2.25E-01
32 singlet -65.177493 5.01 40433 247.324 2.17E-04 -6.45E-03 1.08E-02 4.01E-02 4.20E-02
33 singlet -65.176101 5.05 40739 245.470 1.91E-02 -3.86E-01 3.50E-02 -6.73E-02 3.93E-01
34 singlet -65.174467 5.10 41097 243.328 5.44E-02 -4.52E-01 2.52E-01 4.08E-01 6.60E-01
35 singlet -65.174046 5.11 41190 242.782 3.26E-03 1.56E-01 6.72E-03 3.79E-02 1.61E-01
36 singlet -65.173463 5.12 41318 242.030 1.14E-01 -8.23E-01 -3.20E-01 -3.62E-01 9.55E-01
37 singlet -65.172280 5.15 41577 240.519 3.30E-02 -3.42E-01 -3.22E-01 -2.01E-01 5.11E-01
38 singlet -65.171917 5.16 41657 240.059 2.62E-02 4.46E-01 9.07E-02 -1.24E-02 4.55E-01
39 singlet -65.170853 5.19 41890 238.721 2.53E-02 -2.26E-01 2.80E-01 2.63E-01 4.46E-01
40 singlet -65.169667 5.23 42151 237.246 2.19E-03 1.19E-01 -4.73E-02 -2.28E-02 1.30E-01
41 singlet -65.168696 5.25 42364 236.053 1.22E-02 -9.92E-02 1.45E-01 2.52E-01 3.08E-01
42 singlet -65.168526 5.26 42401 235.844 1.17E-03 9.42E-02 7.00E-03 1.39E-02 9.55E-02
43 singlet -65.167849 5.28 42550 235.021 1.31E-02 -2.99E-01 1.11E-01 -1.69E-03 3.19E-01
44 singlet -65.167523 5.28 42621 234.627 1.35E-03 6.48E-02 5.64E-02 5.51E-02 1.02E-01
45 singlet -65.167116 5.30 42711 234.137 4.63E-03 -9.39E-04 5.77E-02 1.79E-01 1.88E-01
46 singlet -65.166847 5.30 42770 233.813 7.91E-04 -7.62E-02 -7.32E-03 1.50E-02 7.80E-02
47 singlet -65.165854 5.33 42988 232.627 7.94E-03 9.60E-02 2.13E-01 -7.70E-02 2.46E-01
48 singlet -65.164702 5.36 43240 231.267 2.57E-04 4.81E-03 -3.71E-02 -2.36E-02 4.42E-02
49 singlet -65.164278 5.37 43334 230.770 1.74E-02 1.35E-02 -3.03E-01 2.01E-01 3.64E-01
50 singlet -65.163474 5.39 43510 229.835 9.00E-03 4.19E-03 1.02E-01 2.39E-01 2.60E-01
51 singlet -65.163151 5.40 43581 229.461 1.96E-03 -1.02E-01 -3.27E-03 6.59E-02 1.21E-01
52 singlet -65.162329 5.43 43761 228.515 1.28E-02 2.72E-01 5.60E-02 1.38E-01 3.11E-01
53 singlet -65.161511 5.45 43941 227.582 1.63E-02 -8.44E-02 -2.86E-01 -1.82E-01 3.50E-01
54 singlet -65.161429 5.45 43959 227.488 1.31E-02 -2.05E-01 -1.63E-02 -2.36E-01 3.13E-01
55 singlet -65.161006 5.46 44052 227.009 7.65E-03 7.30E-02 -1.20E-02 -2.27E-01 2.39E-01
56 singlet -65.160238 5.48 44220 226.143 1.13E-02 1.38E-02 2.84E-01 5.34E-02 2.90E-01
57 singlet -65.159974 5.49 44278 225.848 1.56E-02 2.87E-01 -5.02E-02 -1.76E-01 3.40E-01
58 singlet -65.159870 5.49 44301 225.732 3.57E-03 2.64E-02 1.00E-01 1.25E-01 1.62E-01
59 singlet -65.159119 5.51 44466 224.895 2.99E-03 -1.42E-01 -2.69E-02 -3.34E-02 1.48E-01
60 singlet -65.159026 5.52 44486 224.791 5.51E-03 6.21E-02 1.42E-01 -1.29E-01 2.02E-01
61 singlet -65.158474 5.53 44607 224.181 4.64E-03 -8.54E-02 9.03E-02 1.37E-01 1.85E-01
62 singlet -65.158360 5.53 44632 224.055 3.82E-03 1.43E-01 8.59E-02 -8.47E-03 1.67E-01
63 singlet -65.157998 5.54 44712 223.657 2.19E-03 5.08E-03 -1.18E-02 -1.26E-01 1.27E-01
64 singlet -65.157871 5.55 44740 223.518 1.33E-02 -1.74E-01 -2.57E-01 -3.96E-02 3.13E-01
65 singlet -65.157496 5.56 44822 223.108 5.84E-03 1.40E-01 1.45E-01 -4.53E-02 2.07E-01
66 singlet -65.157212 5.56 44884 222.798 4.20E-03 -1.04E-01 1.41E-01 -6.91E-03 1.75E-01
67 singlet -65.156615 5.58 45015 222.149 7.85E-03 3.91E-02 6.66E-03 2.36E-01 2.39E-01
68 singlet -65.156134 5.59 45121 221.629 1.78E-03 -2.13E-02 -1.11E-01 -1.74E-03 1.13E-01
69 singlet -65.155823 5.60 45189 221.294 5.40E-03 7.85E-02 -4.18E-02 1.77E-01 1.98E-01
70 singlet -65.155755 5.60 45204 221.222 6.51E-03 -1.38E-01 -1.42E-01 8.96E-02 2.17E-01
71 singlet -65.154855 5.63 45402 220.259 5.56E-02 -2.85E-01 -4.66E-01 3.22E-01 6.35E-01
72 singlet -65.153493 5.67 45700 218.818 8.22E-03 -1.38E-01 1.78E-01 -9.06E-02 2.43E-01
73 singlet -65.153157 5.68 45774 218.466 1.47E-02 1.04E-01 -2.19E-01 2.16E-01 3.25E-01
74 singlet -65.153008 5.68 45807 218.309 4.10E-03 -5.68E-02 -1.37E-02 1.61E-01 1.71E-01
75 singlet -65.152898 5.68 45831 218.194 3.17E-03 8.19E-02 -7.96E-02 9.88E-02 1.51E-01
76 singlet -65.152405 5.70 45939 217.681 9.15E-03 3.03E-02 -4.31E-02 2.50E-01 2.56E-01
77 singlet -65.152094 5.70 46007 217.358 4.31E-03 7.52E-02 -1.48E-01 -5.72E-02 1.75E-01
78 singlet -65.151887 5.71 46053 217.144 6.78E-03 6.59E-02 -2.09E-01 7.55E-03 2.20E-01
79 singlet -65.151417 5.72 46156 216.659 1.83E-02 -1.80E-01 6.47E-03 -3.13E-01 3.61E-01
80 singlet -65.150542 5.75 46348 215.760 5.79E-03 7.34E-02 -1.53E-01 1.10E-01 2.02E-01
81 singlet -65.150065 5.76 46453 215.275 2.93E-02 1.26E-01 -4.17E-01 1.33E-01 4.55E-01
82 singlet -65.149669 5.77 46540 214.872 1.38E-02 7.51E-02 3.03E-01 -2.55E-02 3.13E-01
83 singlet -65.149209 5.78 46641 214.407 3.86E-03 -7.24E-02 -1.47E-01 -1.86E-02 1.65E-01
84 singlet -65.148437 5.80 46810 213.632 1.01E-03 -2.14E-02 6.25E-02 5.23E-02 8.43E-02
85 singlet -65.147781 5.82 46954 212.976 5.75E-02 5.54E-01 3.08E-01 -2.11E-03 6.35E-01
86 singlet -65.147537 5.83 47008 212.733 1.45E-02 1.05E-01 -8.97E-02 -2.87E-01 3.19E-01
87 singlet -65.147232 5.84 47075 212.431 3.38E-03 1.32E-01 -7.69E-02 1.46E-02 1.53E-01
88 singlet -65.146704 5.85 47190 211.909 3.60E-02 -4.34E-01 -2.48E-01 3.65E-02 5.01E-01
89 singlet -65.146389 5.86 47260 211.599 5.77E-02 -4.26E-01 1.75E-01 4.35E-01 6.34E-01
90 singlet -65.146039 5.87 47337 211.255 4.91E-02 5.03E-01 2.97E-01 -1.71E-02 5.84E-01
91 singlet -65.145790 5.88 47391 211.012 8.73E-04 7.00E-02 3.40E-02 -3.10E-03 7.79E-02
92 singlet -65.145067 5.90 47550 210.308 8.69E-02 7.35E-01 2.32E-01 8.81E-02 7.75E-01
93 singlet -65.144812 5.90 47606 210.061 1.22E-02 2.87E-01 1.12E-02 -4.58E-02 2.91E-01
94 singlet -65.144288 5.92 47721 209.554 7.88E-03 -6.94E-02 -1.58E-01 -1.56E-01 2.33E-01
95 singlet -65.143862 5.93 47814 209.145 2.39E-02 -3.32E-01 -1.88E-01 1.37E-01 4.06E-01
96 singlet -65.143735 5.93 47842 209.023 1.97E-02 6.05E-02 -1.42E-01 3.34E-01 3.68E-01
97 singlet -65.143430 5.94 47909 208.731 1.28E-02 -1.61E-01 -2.46E-01 -3.60E-02 2.96E-01
98 singlet -65.143320 5.94 47933 208.626 3.34E-02 3.24E-01 2.85E-01 2.07E-01 4.79E-01
99 singlet -65.143210 5.95 47957 208.521 2.79E-02 2.25E-01 3.68E-01 7.29E-02 4.38E-01
100 singlet -65.142630 5.96 48085 207.969 1.99E-02 -4.61E-03 1.67E-01 3.29E-01 3.69E-01
101 singlet -65.142433 5.97 48128 207.782 2.68E-02 -2.71E-01 -2.86E-01 -1.66E-01 4.28E-01
102 singlet -65.142178 5.97 48184 207.541 7.54E-03 2.02E-01 9.41E-02 -3.96E-02 2.27E-01
103 singlet -65.141977 5.98 48228 207.350 2.08E-02 2.35E-01 -2.92E-01 -2.89E-02 3.77E-01
104 singlet -65.141735 5.99 48281 207.122 1.04E-02 2.02E-01 1.01E-01 -1.41E-01 2.67E-01
105 singlet -65.141249 6.00 48388 206.666 4.11E-02 -4.52E-01 -9.23E-02 -2.59E-01 5.29E-01
106 singlet -65.141212 6.00 48396 206.631 9.26E-03 -1.06E-01 2.25E-01 -3.03E-02 2.51E-01
107 singlet -65.140587 6.02 48533 206.048 8.71E-03 -4.99E-02 -7.01E-02 2.27E-01 2.43E-01
108 singlet -65.140291 6.03 48598 205.772 1.08E-02 -3.45E-02 2.22E-01 -1.50E-01 2.70E-01
109 singlet -65.139995 6.03 48663 205.497 8.12E-03 -1.81E-02 1.92E-01 -1.32E-01 2.34E-01
110 singlet -65.138922 6.06 48899 204.507 4.80E-02 3.49E-01 -3.72E-01 -2.50E-01 5.68E-01
111 singlet -65.138598 6.07 48970 204.211 1.47E-02 1.08E-02 1.62E-01 -2.69E-01 3.14E-01
112 singlet -65.138522 6.07 48986 204.141 1.00E-02 8.57E-02 -2.13E-01 -1.20E-01 2.60E-01
113 singlet -65.138326 6.08 49029 203.962 2.55E-03 6.53E-02 6.72E-02 9.13E-02 1.30E-01
114 singlet -65.138178 6.08 49062 203.826 1.95E-02 3.85E-02 -3.55E-01 5.90E-02 3.62E-01
115 singlet -65.137341 6.11 49245 203.067 1.95E-02 -8.46E-02 -3.23E-01 1.37E-01 3.61E-01
116 singlet -65.137200 6.11 49276 202.939 1.65E-02 8.26E-02 2.53E-01 -1.97E-01 3.32E-01
117 singlet -65.136944 6.12 49333 202.708 3.67E-03 -8.86E-02 -7.69E-02 1.03E-01 1.56E-01
118 singlet -65.136587 6.13 49411 202.386 4.00E-03 2.87E-02 -1.05E-01 1.21E-01 1.63E-01
119 singlet -65.136421 6.13 49447 202.237 3.96E-02 1.72E-01 1.71E-01 -4.52E-01 5.13E-01
120 singlet -65.136021 6.14 49535 201.879 6.88E-02 -8.04E-02 -4.66E-01 4.82E-01 6.76E-01
121 singlet -65.135650 6.15 49617 201.548 2.84E-02 -4.58E-02 -1.30E-01 4.12E-01 4.34E-01
122 singlet -65.135451 6.16 49660 201.370 9.56E-03 -7.49E-02 1.04E-01 -2.16E-01 2.51E-01
123 singlet -65.135147 6.17 49727 201.100 1.49E-02 -2.48E-01 -1.75E-01 7.96E-02 3.14E-01
124 singlet -65.134958 6.17 49768 200.933 4.89E-03 7.11E-02 -1.16E-01 -1.17E-01 1.80E-01
125 singlet -65.134534 6.18 49861 200.558 7.47E-03 -1.40E-01 1.55E-01 7.40E-02 2.22E-01
126 singlet -65.134369 6.19 49898 200.412 1.83E-02 -1.41E-01 -3.03E-01 9.60E-02 3.48E-01
127 singlet -65.134030 6.20 49972 200.114 2.33E-02 1.31E-01 1.24E-01 -3.47E-01 3.92E-01
128 singlet -65.133793 6.20 50024 199.906 5.41E-02 -8.47E-02 -4.61E-01 3.68E-01 5.96E-01
129 singlet -65.133543 6.21 50079 199.687 4.63E-03 -4.27E-02 3.28E-02 -1.65E-01 1.74E-01
130 singlet -65.133262 6.22 50141 199.441 2.24E-02 -8.81E-03 1.70E-01 -3.43E-01 3.83E-01
131 singlet -65.133105 6.22 50175 199.304 2.89E-03 -1.10E-01 -7.64E-02 -3.02E-02 1.37E-01
132 singlet -65.132569 6.24 50293 198.837 1.19E-02 6.09E-02 2.37E-01 -1.35E-01 2.79E-01
133 singlet -65.132356 6.24 50339 198.653 1.43E-02 2.01E-01 -1.85E-01 1.38E-01 3.06E-01
134 singlet -65.132117 6.25 50392 198.446 2.53E-02 -1.31E-01 -2.88E-01 2.54E-01 4.06E-01
135 singlet -65.131762 6.26 50470 198.140 6.75E-03 -1.10E-01 1.30E-01 -1.22E-01 2.09E-01
136 singlet -65.131567 6.26 50513 197.972 3.21E-03 7.02E-02 -1.66E-02 1.25E-01 1.44E-01
137 singlet -65.131443 6.27 50540 197.865 2.30E-02 2.01E-03 -2.63E-01 2.83E-01 3.87E-01
138 singlet -65.131143 6.27 50606 197.608 1.06E-02 2.40E-01 -5.29E-02 -9.27E-02 2.63E-01
139 singlet -65.130891 6.28 50661 197.393 3.38E-02 -4.41E-01 1.97E-02 -1.57E-01 4.69E-01
140 singlet -65.130598 6.29 50725 197.142 8.75E-03 4.70E-02 1.81E-01 1.46E-01 2.38E-01
141 singlet -65.130495 6.29 50748 197.054 6.23E-02 2.49E-01 -4.39E-01 3.85E-01 6.36E-01
142 singlet -65.129751 6.31 50911 196.423 1.40E-02 -1.48E-01 1.06E-01 -2.39E-01 3.00E-01
143 singlet -65.129629 6.32 50938 196.319 8.21E-03 -2.16E-01 -7.79E-02 1.20E-02 2.30E-01
144 singlet -65.129416 6.32 50985 196.139 2.15E-03 -1.14E-01 -2.56E-02 1.09E-02 1.17E-01
145 singlet -65.129188 6.33 51035 195.947 2.84E-03 -9.87E-03 9.24E-02 -9.85E-02 1.35E-01
146 singlet -65.128900 6.34 51098 195.705 1.19E-02 -2.52E-01 7.51E-02 8.76E-02 2.77E-01
147 singlet -65.128200 6.35 51252 195.118 6.30E-03 -1.45E-01 1.14E-03 -1.39E-01 2.01E-01
148 singlet -65.128040 6.36 51287 194.984 1.08E-02 -1.80E-01 -1.49E-01 1.21E-01 2.64E-01
149 singlet -65.127669 6.37 51368 194.675 4.71E-03 1.18E-01 1.25E-01 -2.15E-02 1.73E-01
150 singlet -65.127551 6.37 51394 194.577 1.34E-02 1.59E-01 -2.22E-01 1.07E-01 2.93E-01
151 singlet -65.127199 6.38 51471 194.284 7.17E-03 1.74E-03 -2.14E-01 6.51E-03 2.14E-01
152 singlet -65.126539 6.40 51616 193.739 1.96E-02 -2.96E-01 -7.41E-02 -1.79E-01 3.53E-01
153 singlet -65.126144 6.41 51703 193.415 7.15E-02 -1.16E-01 5.33E-01 -3.96E-01 6.75E-01
154 singlet -65.125964 6.42 51742 193.267 1.11E-02 2.57E-01 -4.96E-02 4.88E-02 2.66E-01
155 singlet -65.125669 6.42 51807 193.025 8.07E-03 1.53E-01 -8.41E-02 -1.44E-01 2.26E-01
156 singlet -65.125326 6.43 51882 192.746 4.50E-02 -1.33E-01 -4.18E-01 3.05E-01 5.34E-01
157 singlet -65.125228 6.44 51904 192.666 4.63E-03 6.57E-03 -1.66E-01 4.09E-02 1.71E-01
158 singlet -65.125075 6.44 51938 192.541 4.03E-02 2.22E-01 -3.67E-01 2.65E-01 5.05E-01
159 singlet -65.124978 6.44 51959 192.462 1.61E-02 2.09E-01 5.36E-02 2.35E-01 3.20E-01
160 singlet -65.124694 6.45 52021 192.232 2.50E-02 -2.42E-02 3.12E-01 -2.45E-01 3.98E-01
161 singlet -65.124458 6.46 52073 192.040 4.07E-03 1.28E-01 -6.97E-02 6.63E-02 1.60E-01
162 singlet -65.124229 6.46 52123 191.855 5.88E-02 5.94E-01 1.15E-01 -7.14E-02 6.09E-01
163 singlet -65.123629 6.48 52255 191.371 2.21E-03 -7.78E-02 8.31E-02 3.10E-02 1.18E-01
164 singlet -65.123428 6.48 52299 191.210 9.09E-03 -4.12E-02 -2.31E-01 4.39E-02 2.39E-01
165 singlet -65.123026 6.50 52387 190.888 1.35E-02 6.47E-02 -2.72E-01 8.20E-02 2.92E-01
166 singlet -65.122892 6.50 52417 190.781 4.80E-03 -5.87E-02 -8.18E-03 1.63E-01 1.73E-01
167 singlet -65.122726 6.50 52453 190.648 1.57E-02 -1.74E-01 2.01E-01 -1.67E-01 3.14E-01
168 singlet -65.122455 6.51 52513 190.433 4.87E-02 -2.85E-01 -2.55E-01 3.98E-01 5.52E-01
169 singlet -65.122008 6.52 52611 190.078 9.66E-04 2.98E-03 7.61E-02 -1.57E-02 7.77E-02
170 singlet -65.121910 6.53 52632 190.000 2.35E-02 -1.39E-01 -1.58E-01 -3.20E-01 3.84E-01
171 singlet -65.121285 6.54 52769 189.506 1.66E-02 5.39E-02 -2.77E-01 -1.54E-01 3.22E-01
172 singlet -65.121164 6.55 52796 189.411 2.94E-02 1.27E-02 -2.36E-01 3.57E-01 4.28E-01
173 singlet -65.121075 6.55 52815 189.340 2.37E-03 1.17E-02 -4.96E-02 -1.10E-01 1.21E-01
174 singlet -65.120912 6.55 52851 189.212 2.86E-02 -2.90E-01 2.23E-01 2.10E-01 4.22E-01
175 singlet -65.120196 6.57 53008 188.651 4.25E-02 -1.51E-01 3.31E-01 -3.62E-01 5.14E-01
176 singlet -65.119957 6.58 53061 188.465 3.75E-03 -6.66E-02 5.39E-02 -1.26E-01 1.52E-01
177 singlet -65.119640 6.59 53130 188.218 5.42E-03 1.09E-01 -4.62E-02 -1.39E-01 1.83E-01
178 singlet -65.119522 6.59 53156 188.127 5.13E-03 -1.32E-02 -1.35E-01 -1.14E-01 1.78E-01
179 singlet -65.119206 6.60 53226 187.881 1.28E-02 1.15E-01 -1.05E-01 2.34E-01 2.81E-01
180 singlet -65.119123 6.60 53244 187.817 6.88E-03 1.33E-01 -2.76E-02 -1.54E-01 2.06E-01
181 singlet -65.118912 6.61 53290 187.654 1.36E-02 7.69E-02 -2.68E-01 -8.04E-02 2.90E-01
182 singlet -65.118438 6.62 53394 187.288 1.79E-02 6.50E-02 2.32E-01 -2.29E-01 3.33E-01
183 singlet -65.118418 6.62 53399 187.273 1.34E-01 -7.14E-02 -8.08E-01 4.15E-01 9.12E-01
184 singlet -65.117817 6.64 53530 186.811 2.85E-02 -6.17E-02 -1.87E-01 -3.69E-01 4.19E-01
185 singlet -65.117570 6.64 53585 186.623 6.17E-03 -9.10E-02 6.58E-02 -1.59E-01 1.94E-01
186 singlet -65.117338 6.65 53636 186.445 6.79E-02 2.45E-01 -2.69E-01 5.33E-01 6.45E-01
187 singlet -65.117034 6.66 53702 186.214 2.15E-02 -1.28E-01 1.20E-01 -3.17E-01 3.63E-01
188 singlet -65.116958 6.66 53719 186.156 7.45E-04 -1.84E-02 5.09E-02 -4.04E-02 6.76E-02
189 singlet -65.116327 6.68 53857 185.677 5.27E-02 2.24E-01 4.34E-01 -2.87E-01 5.67E-01
190 singlet -65.116265 6.68 53871 185.630 1.76E-02 1.39E-01 -2.45E-01 1.67E-01 3.28E-01
191 singlet -65.115965 6.69 53937 185.404 2.09E-02 -8.22E-02 -1.98E-01 2.85E-01 3.57E-01
192 singlet -65.115604 6.70 54016 185.131 1.49E-02 -1.54E-01 1.24E-01 -2.26E-01 3.01E-01
193 singlet -65.115240 6.71 54096 184.858 7.66E-04 -4.69E-02 -4.48E-02 2.10E-02 6.82E-02
194 singlet -65.115136 6.71 54119 184.780 3.78E-04 2.54E-02 2.11E-02 3.47E-02 4.79E-02
195 singlet -65.114898 6.72 54171 184.602 4.55E-02 -2.64E-01 -3.98E-01 2.20E-01 5.26E-01
196 singlet -65.114632 6.72 54229 184.404 6.96E-03 -1.69E-01 1.14E-01 -1.66E-02 2.05E-01
197 singlet -65.114181 6.74 54329 184.067 3.12E-02 2.22E-01 3.12E-01 -2.05E-01 4.35E-01
198 singlet -65.113571 6.75 54462 183.615 1.02E-02 3.65E-02 2.28E-01 -9.14E-02 2.48E-01
199 singlet -65.113303 6.76 54521 183.417 7.14E-03 -1.62E-01 1.12E-01 -6.44E-02 2.07E-01
200 singlet -65.112658 6.78 54663 182.942 3.37E-03 -1.15E-01 -5.30E-02 6.38E-02 1.42E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.91Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -4.8724 94a 0.4311 5.24
91a -4.8724 95a 0.4622 1.45
92a -4.5354 93a 0.1424 85.18
92a -4.5354 94a 0.4311 1.25
92a -4.5354 95a 0.4622 3.93

2 singlet∆E (eV): 4.09Osc. strength : 6.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -4.8724 93a 0.1424 35.32
91a -4.8724 94a 0.4311 1.43
91a -4.8724 95a 0.4622 4.02
92a -4.5354 94a 0.4311 40.79
92a -4.5354 95a 0.4622 11.08
92a -4.5354 96a 0.5711 1.2

3 singlet∆E (eV): 4.21Osc. strength : 3.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.9191 93a 0.1424 42.32
89a -4.9191 94a 0.4311 7.35
89a -4.9191 95a 0.4622 22.79
89a -4.9191 100a 0.8817 3.44
90a -4.9135 93a 0.1424 7.92
90a -4.9135 94a 0.4311 3.02
90a -4.9135 95a 0.4622 5.47
91a -4.8724 93a 0.1424 1.52

4 singlet∆E (eV): 4.21Osc. strength : 4.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.9191 93a 0.1424 6.59
89a -4.9191 94a 0.4311 8.41
90a -4.9135 93a 0.1424 40.33
90a -4.9135 94a 0.4311 31.74
90a -4.9135 96a 0.5711 2.21
90a -4.9135 99a 0.8510 4.42

5 singlet∆E (eV): 4.31Osc. strength : 5.67E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.9191 97a 0.6392 1.82
89a -4.9191 98a 0.8132 1.06
89a -4.9191 101a 1.0098 1.39
90a -4.9135 97a 0.6392 2.43
91a -4.8724 94a 0.4311 2.75
91a -4.8724 101a 1.0098 1.54
92a -4.5354 93a 0.1424 1.6
92a -4.5354 95a 0.4622 15.31
92a -4.5354 96a 0.5711 9.1
92a -4.5354 97a 0.6392 53.41

6 singlet∆E (eV): 4.33Osc. strength : 3.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.9191 95a 0.4622 1.75
89a -4.9191 96a 0.5711 6.26
89a -4.9191 97a 0.6392 43.69
89a -4.9191 98a 0.8132 3.03
89a -4.9191 100a 0.8817 2.02
89a -4.9191 101a 1.0098 8.34
89a -4.9191 102a 1.0516 2.16
89a -4.9191 104a 1.1444 2.13
90a -4.9135 96a 0.5711 1.26
90a -4.9135 97a 0.6392 9.46

7 singlet∆E (eV): 4.34Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.9191 97a 0.6392 9.48
89a -4.9191 98a 0.8132 2.99
89a -4.9191 101a 1.0098 2.51
90a -4.9135 95a 0.4622 1.08
90a -4.9135 96a 0.5711 2.93
90a -4.9135 97a 0.6392 39.78
90a -4.9135 98a 0.8132 13.55
90a -4.9135 99a 0.8510 2.64
90a -4.9135 100a 0.8817 1.14
90a -4.9135 101a 1.0098 12.07

8 singlet∆E (eV): 4.37Osc. strength : 5.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.6167 93a 0.1424 1.97
91a -4.8724 94a 0.4311 3.83
91a -4.8724 95a 0.4622 1.19
91a -4.8724 97a 0.6392 1.1
91a -4.8724 98a 0.8132 1.22
91a -4.8724 99a 0.8510 1.51
91a -4.8724 100a 0.8817 1.65
92a -4.5354 93a 0.1424 7.19
92a -4.5354 94a 0.4311 13.78
92a -4.5354 95a 0.4622 36.24

9 singlet∆E (eV): 4.45Osc. strength : 4.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -4.8724 93a 0.1424 7.78
91a -4.8724 94a 0.4311 3.72
92a -4.5354 94a 0.4311 18.15
92a -4.5354 96a 0.5711 56.34
92a -4.5354 97a 0.6392 5.07
92a -4.5354 99a 0.8510 1.09
92a -4.5354 103a 1.1330 1.07

10 singlet∆E (eV): 4.49Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.9191 93a 0.1424 1.36
91a -4.8724 93a 0.1424 44.89
91a -4.8724 99a 0.8510 1.54
91a -4.8724 100a 0.8817 2.01
92a -4.5354 94a 0.4311 14.24
92a -4.5354 95a 0.4622 4.19
92a -4.5354 96a 0.5711 15.92
92a -4.5354 97a 0.6392 9.55
92a -4.5354 98a 0.8132 2.07

11 singlet∆E (eV): 4.54Osc. strength : 2.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -5.9732 97a 0.6392 1.41
91a -4.8724 93a 0.1424 2.41
91a -4.8724 94a 0.4311 6.42
91a -4.8724 97a 0.6392 1.91
91a -4.8724 106a 1.3139 1.37
92a -4.5354 95a 0.4622 5.56
92a -4.5354 96a 0.5711 1.28
92a -4.5354 98a 0.8132 48.54
92a -4.5354 99a 0.8510 15.26
92a -4.5354 103a 1.1330 6.43

12 singlet∆E (eV): 4.55Osc. strength : 2.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.6167 93a 0.1424 1.92
88a -5.6167 95a 0.4622 1.22
91a -4.8724 94a 0.4311 16.99
91a -4.8724 95a 0.4622 4.46
91a -4.8724 96a 0.5711 2.09
92a -4.5354 94a 0.4311 1.99
92a -4.5354 95a 0.4622 12.91
92a -4.5354 96a 0.5711 4.29
92a -4.5354 98a 0.8132 21.42
92a -4.5354 99a 0.8510 4.18

13 singlet∆E (eV): 4.62Osc. strength : 1.75E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -4.8724 94a 0.4311 2.37
91a -4.8724 95a 0.4622 9.27
91a -4.8724 96a 0.5711 2.26
91a -4.8724 97a 0.6392 17.13
91a -4.8724 99a 0.8510 1.33
91a -4.8724 100a 0.8817 1.16
91a -4.8724 104a 1.1444 2.2
92a -4.5354 96a 0.5711 1.27
92a -4.5354 98a 0.8132 4.17
92a -4.5354 99a 0.8510 16.24

14 singlet∆E (eV): 4.67Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.9191 93a 0.1424 1.58
89a -4.9191 94a 0.4311 5.72
89a -4.9191 97a 0.6392 1.14
89a -4.9191 99a 0.8510 2.1
90a -4.9135 93a 0.1424 39.56
90a -4.9135 94a 0.4311 11.99
90a -4.9135 97a 0.6392 1.73
90a -4.9135 99a 0.8510 12.89
90a -4.9135 100a 0.8817 2
90a -4.9135 102a 1.0516 1.95

15 singlet∆E (eV): 4.69Osc. strength : 7.16E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.9191 93a 0.1424 35.7
89a -4.9191 94a 0.4311 2.77
89a -4.9191 95a 0.4622 11.42
89a -4.9191 99a 0.8510 1.57
89a -4.9191 100a 0.8817 14.52
89a -4.9191 107a 1.3710 1.1
90a -4.9135 94a 0.4311 6.51
90a -4.9135 95a 0.4622 2.31
90a -4.9135 97a 0.6392 1.49
90a -4.9135 100a 0.8817 1.9

16 singlet∆E (eV): 4.70Osc. strength : 5.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.6167 94a 0.4311 1.61
91a -4.8724 95a 0.4622 19.13
91a -4.8724 97a 0.6392 18.95
91a -4.8724 99a 0.8510 2.06
91a -4.8724 103a 1.1330 1.06
92a -4.5354 94a 0.4311 4.08
92a -4.5354 96a 0.5711 1.16
92a -4.5354 98a 0.8132 1.08
92a -4.5354 99a 0.8510 6.69
92a -4.5354 101a 1.0098 25.15

17 singlet∆E (eV): 4.70Osc. strength : 1.10E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.0984 97a 0.6392 1.52
89a -4.9191 93a 0.1424 2.36
89a -4.9191 94a 0.4311 2.32
89a -4.9191 95a 0.4622 3.48
89a -4.9191 100a 0.8817 2.18
90a -4.9135 93a 0.1424 3.6
90a -4.9135 95a 0.4622 1.08
90a -4.9135 100a 0.8817 1.19
91a -4.8724 94a 0.4311 5.68
91a -4.8724 95a 0.4622 1.23

18 singlet∆E (eV): 4.79Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -4.8724 94a 0.4311 30.71
91a -4.8724 96a 0.5711 21.62
91a -4.8724 97a 0.6392 1.55
91a -4.8724 98a 0.8132 7.09
91a -4.8724 102a 1.0516 1.46
92a -4.5354 99a 0.8510 6.88
92a -4.5354 100a 0.8817 2.2
92a -4.5354 101a 1.0098 1.92
92a -4.5354 102a 1.0516 7.3
92a -4.5354 105a 1.2458 4.19

19 singlet∆E (eV): 4.84Osc. strength : 6.66E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.9191 94a 0.4311 18.14
89a -4.9191 95a 0.4622 1.7
89a -4.9191 96a 0.5711 1.53
89a -4.9191 98a 0.8132 1.85
89a -4.9191 100a 0.8817 1.96
89a -4.9191 101a 1.0098 1.14
89a -4.9191 103a 1.1330 1.76
90a -4.9135 94a 0.4311 4.83
91a -4.8724 95a 0.4622 21.86
91a -4.8724 98a 0.8132 1.95

20 singlet∆E (eV): 4.84Osc. strength : 1.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.9191 94a 0.4311 15.14
89a -4.9191 95a 0.4622 5.16
89a -4.9191 96a 0.5711 3.14
89a -4.9191 98a 0.8132 2.83
89a -4.9191 99a 0.8510 1.04
89a -4.9191 100a 0.8817 1.19
89a -4.9191 101a 1.0098 1.67
89a -4.9191 102a 1.0516 1.86
89a -4.9191 103a 1.1330 2.2
90a -4.9135 94a 0.4311 3.53

21 singlet∆E (eV): 4.86Osc. strength : 2.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.9191 94a 0.4311 4.9
89a -4.9191 95a 0.4622 2.01
90a -4.9135 98a 0.8132 1.13
91a -4.8724 93a 0.1424 1.3
91a -4.8724 94a 0.4311 8.55
91a -4.8724 95a 0.4622 8.76
91a -4.8724 96a 0.5711 25.61
91a -4.8724 98a 0.8132 5.27
91a -4.8724 99a 0.8510 4.04
91a -4.8724 106a 1.3139 1.11

22 singlet∆E (eV): 4.89Osc. strength : 2.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.9191 95a 0.4622 4.64
89a -4.9191 96a 0.5711 2.54
89a -4.9191 98a 0.8132 1.42
89a -4.9191 99a 0.8510 1.04
89a -4.9191 102a 1.0516 2.96
89a -4.9191 103a 1.1330 1.65
90a -4.9135 94a 0.4311 3.82
90a -4.9135 95a 0.4622 14.98
90a -4.9135 96a 0.5711 6.6
90a -4.9135 98a 0.8132 8.42

23 singlet∆E (eV): 4.89Osc. strength : 9.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.9191 94a 0.4311 1.56
89a -4.9191 99a 0.8510 1.31
90a -4.9135 95a 0.4622 2.5
90a -4.9135 96a 0.5711 2.34
90a -4.9135 102a 1.0516 1.24
91a -4.8724 95a 0.4622 1.11
91a -4.8724 97a 0.6392 28.41
91a -4.8724 99a 0.8510 4.44
91a -4.8724 102a 1.0516 2.63
92a -4.5354 98a 0.8132 6.13

24 singlet∆E (eV): 4.90Osc. strength : 5.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.9191 95a 0.4622 2.19
89a -4.9191 96a 0.5711 9.03
89a -4.9191 97a 0.6392 1.51
90a -4.9135 94a 0.4311 9.39
90a -4.9135 95a 0.4622 22.45
90a -4.9135 96a 0.5711 19.62
90a -4.9135 97a 0.6392 4.78
90a -4.9135 98a 0.8132 1.99
90a -4.9135 100a 0.8817 4.6
90a -4.9135 103a 1.1330 1.07

25 singlet∆E (eV): 4.92Osc. strength : 1.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.9191 94a 0.4311 12.21
89a -4.9191 95a 0.4622 9.24
89a -4.9191 98a 0.8132 14.4
89a -4.9191 100a 0.8817 1.39
89a -4.9191 101a 1.0098 4.6
89a -4.9191 102a 1.0516 2.78
89a -4.9191 103a 1.1330 2.04
89a -4.9191 106a 1.3139 6.66
90a -4.9135 94a 0.4311 3.41
90a -4.9135 95a 0.4622 5

26 singlet∆E (eV): 4.92Osc. strength : 7.35E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.9191 94a 0.4311 6.31
89a -4.9191 95a 0.4622 1.51
89a -4.9191 98a 0.8132 13.34
89a -4.9191 101a 1.0098 1.01
89a -4.9191 103a 1.1330 2.07
90a -4.9135 94a 0.4311 1.97
90a -4.9135 95a 0.4622 26.02
90a -4.9135 96a 0.5711 7.96
90a -4.9135 98a 0.8132 9.96
90a -4.9135 102a 1.0516 10.43

27 singlet∆E (eV): 4.93Osc. strength : 2.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.9191 95a 0.4622 10.14
89a -4.9191 96a 0.5711 40.87
89a -4.9191 98a 0.8132 4.28
89a -4.9191 99a 0.8510 5.37
89a -4.9191 100a 0.8817 1.41
89a -4.9191 104a 1.1444 1.58
89a -4.9191 105a 1.2458 1.01
90a -4.9135 96a 0.5711 14.63
91a -4.8724 97a 0.6392 6.01
92a -4.5354 104a 1.1444 1.22

28 singlet∆E (eV): 4.94Osc. strength : 2.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.6167 97a 0.6392 2.68
89a -4.9191 96a 0.5711 5.58
89a -4.9191 98a 0.8132 6.45
89a -4.9191 103a 1.1330 1.66
90a -4.9135 94a 0.4311 3.12
90a -4.9135 95a 0.4622 1.79
90a -4.9135 98a 0.8132 1.12
91a -4.8724 95a 0.4622 1.76
91a -4.8724 96a 0.5711 5.04
91a -4.8724 98a 0.8132 36.32

29 singlet∆E (eV): 4.97Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.9191 96a 0.5711 1.21
91a -4.8724 99a 0.8510 8.87
91a -4.8724 101a 1.0098 1.3
91a -4.8724 102a 1.0516 4.56
92a -4.5354 96a 0.5711 1.33
92a -4.5354 98a 0.8132 3.18
92a -4.5354 99a 0.8510 14.84
92a -4.5354 102a 1.0516 3.9
92a -4.5354 103a 1.1330 41.34
92a -4.5354 104a 1.1444 3.61

30 singlet∆E (eV): 5.00Osc. strength : 4.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.6167 93a 0.1424 8.37
88a -5.6167 97a 0.6392 1.54
89a -4.9191 96a 0.5711 1.7
89a -4.9191 100a 0.8817 1.23
91a -4.8724 95a 0.4622 1.16
91a -4.8724 96a 0.5711 3.16
91a -4.8724 97a 0.6392 3.27
91a -4.8724 99a 0.8510 1.97
91a -4.8724 100a 0.8817 13.72
91a -4.8724 101a 1.0098 1

31 singlet∆E (eV): 5.01Osc. strength : 6.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.9191 94a 0.4311 3.61
89a -4.9191 95a 0.4622 4.15
89a -4.9191 96a 0.5711 8.56
89a -4.9191 97a 0.6392 1.44
89a -4.9191 99a 0.8510 3.3
89a -4.9191 100a 0.8817 9.42
89a -4.9191 101a 1.0098 3.83
89a -4.9191 104a 1.1444 1.31
89a -4.9191 106a 1.3139 1.23
89a -4.9191 107a 1.3710 8.05

32 singlet∆E (eV): 5.01Osc. strength : 2.17E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.9191 93a 0.1424 4.74
89a -4.9191 95a 0.4622 8.66
89a -4.9191 99a 0.8510 1.5
89a -4.9191 100a 0.8817 14.67
89a -4.9191 101a 1.0098 3.02
89a -4.9191 102a 1.0516 3.04
89a -4.9191 104a 1.1444 3.26
89a -4.9191 105a 1.2458 2.2
89a -4.9191 107a 1.3710 2.99
89a -4.9191 110a 1.7611 1.06

33 singlet∆E (eV): 5.05Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.8948 94a 0.4311 1.16
88a -5.6167 93a 0.1424 61.66
91a -4.8724 94a 0.4311 3.69
91a -4.8724 95a 0.4622 1.38
91a -4.8724 97a 0.6392 1.81
91a -4.8724 99a 0.8510 1.54
91a -4.8724 100a 0.8817 1.94
92a -4.5354 105a 1.2458 8.12
92a -4.5354 106a 1.3139 1.59

34 singlet∆E (eV): 5.10Osc. strength : 5.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.8948 93a 0.1424 1.43
88a -5.6167 93a 0.1424 1.49
88a -5.6167 94a 0.4311 2.16
90a -4.9135 96a 0.5711 2.08
91a -4.8724 95a 0.4622 1.25
91a -4.8724 99a 0.8510 14.97
91a -4.8724 100a 0.8817 3.09
91a -4.8724 101a 1.0098 9.91
91a -4.8724 102a 1.0516 2.18
92a -4.5354 98a 0.8132 2.88

35 singlet∆E (eV): 5.11Osc. strength : 3.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.6167 93a 0.1424 7.01
91a -4.8724 96a 0.5711 4.36
91a -4.8724 102a 1.0516 5.81
92a -4.5354 102a 1.0516 3.2
92a -4.5354 103a 1.1330 3.94
92a -4.5354 104a 1.1444 15.17
92a -4.5354 105a 1.2458 39.26
92a -4.5354 106a 1.3139 7.03
92a -4.5354 107a 1.3710 1.85

36 singlet∆E (eV): 5.12Osc. strength : 1.14E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.6167 97a 0.6392 5.18
89a -4.9191 96a 0.5711 3.11
91a -4.8724 100a 0.8817 8.56
91a -4.8724 101a 1.0098 17.74
91a -4.8724 102a 1.0516 13.03
91a -4.8724 103a 1.1330 5.33
91a -4.8724 104a 1.1444 1.91
92a -4.5354 97a 0.6392 2.53
92a -4.5354 102a 1.0516 5.46
92a -4.5354 103a 1.1330 1.61

37 singlet∆E (eV): 5.15Osc. strength : 3.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.8948 93a 0.1424 1.98
91a -4.8724 96a 0.5711 4.04
91a -4.8724 99a 0.8510 7.84
91a -4.8724 100a 0.8817 1.49
91a -4.8724 101a 1.0098 3.78
91a -4.8724 102a 1.0516 7.5
91a -4.8724 103a 1.1330 1.77
91a -4.8724 106a 1.3139 1.42
92a -4.5354 102a 1.0516 1.63
92a -4.5354 103a 1.1330 6.52

38 singlet∆E (eV): 5.16Osc. strength : 2.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.8948 93a 0.1424 1.2
91a -4.8724 98a 0.8132 3.8
91a -4.8724 100a 0.8817 7.73
91a -4.8724 101a 1.0098 4.72
91a -4.8724 102a 1.0516 23.29
91a -4.8724 106a 1.3139 2.71
92a -4.5354 102a 1.0516 1.27
92a -4.5354 103a 1.1330 12.33
92a -4.5354 104a 1.1444 2.03
92a -4.5354 106a 1.3139 19.94

39 singlet∆E (eV): 5.19Osc. strength : 2.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.8948 93a 0.1424 32.83
88a -5.6167 94a 0.4311 10.28
88a -5.6167 95a 0.4622 3.95
88a -5.6167 96a 0.5711 1.07
90a -4.9135 96a 0.5711 1.09
90a -4.9135 98a 0.8132 1.13
91a -4.8724 101a 1.0098 1.9
91a -4.8724 102a 1.0516 1.63
91a -4.8724 104a 1.1444 4.1
91a -4.8724 106a 1.3139 3.17

40 singlet∆E (eV): 5.23Osc. strength : 2.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.8948 93a 0.1424 2.04
89a -4.9191 96a 0.5711 1.68
89a -4.9191 97a 0.6392 4.25
89a -4.9191 98a 0.8132 6.04
89a -4.9191 102a 1.0516 4.86
90a -4.9135 96a 0.5711 8.65
90a -4.9135 97a 0.6392 18.33
90a -4.9135 98a 0.8132 19.78
90a -4.9135 101a 1.0098 2.46
90a -4.9135 102a 1.0516 19.51

41 singlet∆E (eV): 5.25Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.0984 94a 0.4311 4.54
86a -5.9732 93a 0.1424 52.11
86a -5.9732 95a 0.4622 2.51
87a -5.8948 93a 0.1424 7.83
88a -5.6167 94a 0.4311 2.55
88a -5.6167 96a 0.5711 7.63
91a -4.8724 103a 1.1330 1.85
91a -4.8724 105a 1.2458 2.02
92a -4.5354 107a 1.3710 2.04
92a -4.5354 109a 1.7151 1.34

42 singlet∆E (eV): 5.26Osc. strength : 1.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.9191 94a 0.4311 2.54
89a -4.9191 96a 0.5711 1.1
89a -4.9191 97a 0.6392 4.12
89a -4.9191 98a 0.8132 17.01
89a -4.9191 99a 0.8510 24.95
89a -4.9191 101a 1.0098 14.98
89a -4.9191 104a 1.1444 1.95
90a -4.9135 98a 0.8132 5.01
90a -4.9135 99a 0.8510 6.77
90a -4.9135 101a 1.0098 4.36

43 singlet∆E (eV): 5.28Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.6167 95a 0.4622 1.96
88a -5.6167 97a 0.6392 1.35
89a -4.9191 98a 0.8132 2.55
89a -4.9191 100a 0.8817 3
90a -4.9135 97a 0.6392 1.56
91a -4.8724 98a 0.8132 2.25
91a -4.8724 99a 0.8510 13.54
91a -4.8724 100a 0.8817 16.81
91a -4.8724 101a 1.0098 17.64
91a -4.8724 102a 1.0516 1.39

44 singlet∆E (eV): 5.28Osc. strength : 1.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.9191 96a 0.5711 2.41
89a -4.9191 97a 0.6392 12.82
89a -4.9191 98a 0.8132 4.61
89a -4.9191 99a 0.8510 24.95
89a -4.9191 100a 0.8817 4.25
89a -4.9191 101a 1.0098 6.3
89a -4.9191 102a 1.0516 4.48
89a -4.9191 103a 1.1330 2.23
89a -4.9191 104a 1.1444 6.15
90a -4.9135 97a 0.6392 3.51

45 singlet∆E (eV): 5.30Osc. strength : 4.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.0984 93a 0.1424 1.07
86a -5.9732 93a 0.1424 4.39
87a -5.8948 93a 0.1424 12.69
88a -5.6167 94a 0.4311 4.42
88a -5.6167 95a 0.4622 1.23
89a -4.9191 97a 0.6392 1.04
90a -4.9135 100a 0.8817 2.89
90a -4.9135 101a 1.0098 1.12
91a -4.8724 99a 0.8510 15.97
91a -4.8724 100a 0.8817 7.16

46 singlet∆E (eV): 5.30Osc. strength : 7.91E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.9191 97a 0.6392 1.28
89a -4.9191 100a 0.8817 9.57
89a -4.9191 104a 1.1444 1.22
90a -4.9135 95a 0.4622 3.62
90a -4.9135 96a 0.5711 1.26
90a -4.9135 97a 0.6392 3.89
90a -4.9135 100a 0.8817 49.41
90a -4.9135 103a 1.1330 1.94
90a -4.9135 104a 1.1444 6.97
90a -4.9135 105a 1.2458 1.12

47 singlet∆E (eV): 5.33Osc. strength : 7.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.0984 93a 0.1424 9.14
86a -5.9732 93a 0.1424 4.03
86a -5.9732 94a 0.4311 1.89
87a -5.8948 93a 0.1424 1.85
88a -5.6167 100a 0.8817 1
91a -4.8724 98a 0.8132 2.05
91a -4.8724 99a 0.8510 1.02
91a -4.8724 100a 0.8817 1.82
91a -4.8724 101a 1.0098 1.4
91a -4.8724 103a 1.1330 32.57

48 singlet∆E (eV): 5.36Osc. strength : 2.57E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.9191 95a 0.4622 1
89a -4.9191 97a 0.6392 1
89a -4.9191 98a 0.8132 1.47
89a -4.9191 101a 1.0098 10.56
90a -4.9135 94a 0.4311 1.29
90a -4.9135 95a 0.4622 3.75
90a -4.9135 97a 0.6392 3.32
90a -4.9135 98a 0.8132 6.96
90a -4.9135 99a 0.8510 1.96
90a -4.9135 101a 1.0098 45.73

49 singlet∆E (eV): 5.37Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.0984 93a 0.1424 46.45
85a -6.0984 94a 0.4311 4.26
86a -5.9732 93a 0.1424 2.08
86a -5.9732 94a 0.4311 9.87
86a -5.9732 95a 0.4622 1.31
87a -5.8948 94a 0.4311 1.4
87a -5.8948 96a 0.5711 1.79
91a -4.8724 99a 0.8510 1.74
91a -4.8724 101a 1.0098 1.98
91a -4.8724 103a 1.1330 4.71

50 singlet∆E (eV): 5.39Osc. strength : 9.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.0984 93a 0.1424 4.05
86a -5.9732 93a 0.1424 3.62
89a -4.9191 96a 0.5711 1.91
89a -4.9191 97a 0.6392 3.32
89a -4.9191 101a 1.0098 4.59
89a -4.9191 102a 1.0516 19.74
89a -4.9191 104a 1.1444 1.56
89a -4.9191 105a 1.2458 1.93
89a -4.9191 107a 1.3710 1.3
90a -4.9135 97a 0.6392 1.06

51 singlet∆E (eV): 5.40Osc. strength : 1.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -5.9732 93a 0.1424 3.21
88a -5.6167 93a 0.1424 1.23
88a -5.6167 95a 0.4622 1.24
88a -5.6167 97a 0.6392 1.32
89a -4.9191 97a 0.6392 1.91
89a -4.9191 101a 1.0098 1.53
89a -4.9191 102a 1.0516 17.58
89a -4.9191 104a 1.1444 1.33
89a -4.9191 105a 1.2458 1.52
90a -4.9135 102a 1.0516 3.56

52 singlet∆E (eV): 5.43Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.0984 93a 0.1424 1.9
88a -5.6167 93a 0.1424 2.43
88a -5.6167 95a 0.4622 10.51
88a -5.6167 96a 0.5711 4.2
88a -5.6167 97a 0.6392 9.38
88a -5.6167 102a 1.0516 1.67
89a -4.9191 102a 1.0516 2.8
91a -4.8724 98a 0.8132 3.48
91a -4.8724 103a 1.1330 12.61
91a -4.8724 104a 1.1444 2.72

53 singlet∆E (eV): 5.45Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.6167 94a 0.4311 1.07
88a -5.6167 95a 0.4622 1.77
88a -5.6167 97a 0.6392 2.78
89a -4.9191 99a 0.8510 5.13
89a -4.9191 101a 1.0098 1.08
89a -4.9191 102a 1.0516 1.22
89a -4.9191 103a 1.1330 3.88
89a -4.9191 104a 1.1444 3.06
89a -4.9191 105a 1.2458 2.53
90a -4.9135 94a 0.4311 1.12

54 singlet∆E (eV): 5.45Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.6167 95a 0.4622 3.22
88a -5.6167 97a 0.6392 3.17
89a -4.9191 103a 1.1330 3.05
90a -4.9135 99a 0.8510 4.42
90a -4.9135 100a 0.8817 1.71
90a -4.9135 101a 1.0098 1.24
90a -4.9135 103a 1.1330 10.03
90a -4.9135 105a 1.2458 3.41
90a -4.9135 106a 1.3139 1.15
91a -4.8724 101a 1.0098 2.79

55 singlet∆E (eV): 5.46Osc. strength : 7.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -5.9732 97a 0.6392 1.19
89a -4.9191 102a 1.0516 1.7
89a -4.9191 104a 1.1444 11.36
89a -4.9191 105a 1.2458 2.99
89a -4.9191 106a 1.3139 1.26
90a -4.9135 99a 0.8510 7.67
90a -4.9135 103a 1.1330 1.02
90a -4.9135 106a 1.3139 5.26
91a -4.8724 100a 0.8817 1.16
91a -4.8724 101a 1.0098 2.18

56 singlet∆E (eV): 5.48Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -5.9732 93a 0.1424 1.83
87a -5.8948 93a 0.1424 8.63
88a -5.6167 94a 0.4311 15.03
88a -5.6167 95a 0.4622 5.02
88a -5.6167 96a 0.5711 1.57
88a -5.6167 97a 0.6392 11.57
89a -4.9191 99a 0.8510 2.55
89a -4.9191 104a 1.1444 11.15
89a -4.9191 107a 1.3710 1.03
90a -4.9135 99a 0.8510 1.9

57 singlet∆E (eV): 5.49Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.3056 97a 0.6392 1.18
85a -6.0984 97a 0.6392 1.23
87a -5.8948 93a 0.1424 1.33
88a -5.6167 94a 0.4311 16.75
88a -5.6167 95a 0.4622 8.64
89a -4.9191 99a 0.8510 2.39
89a -4.9191 100a 0.8817 2.92
89a -4.9191 106a 1.3139 1.34
89a -4.9191 107a 1.3710 1.77
90a -4.9135 99a 0.8510 1.1

58 singlet∆E (eV): 5.49Osc. strength : 3.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.3056 97a 0.6392 2.74
85a -6.0984 97a 0.6392 1.34
86a -5.9732 93a 0.1424 2.47
87a -5.8948 93a 0.1424 4.3
88a -5.6167 94a 0.4311 22.17
89a -4.9191 99a 0.8510 5.46
89a -4.9191 100a 0.8817 7.51
89a -4.9191 101a 1.0098 4.02
89a -4.9191 102a 1.0516 1.01
89a -4.9191 103a 1.1330 1.68

59 singlet∆E (eV): 5.51Osc. strength : 2.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.3056 97a 0.6392 2.95
85a -6.0984 97a 0.6392 2.15
86a -5.9732 93a 0.1424 1.05
87a -5.8948 93a 0.1424 1.38
88a -5.6167 94a 0.4311 4.36
88a -5.6167 95a 0.4622 1.17
88a -5.6167 96a 0.5711 2.51
88a -5.6167 97a 0.6392 3.07
89a -4.9191 99a 0.8510 1.04
89a -4.9191 100a 0.8817 3.35

60 singlet∆E (eV): 5.52Osc. strength : 5.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.5845 97a 0.6392 1.95
83a -6.3771 98a 0.8132 3.4
83a -6.3771 101a 1.0098 5.46
83a -6.3771 102a 1.0516 1.24
84a -6.3056 95a 0.4622 1.61
84a -6.3056 96a 0.5711 3.03
84a -6.3056 97a 0.6392 22.06
84a -6.3056 101a 1.0098 1.18
85a -6.0984 96a 0.5711 1.32
85a -6.0984 97a 0.6392 9.03

61 singlet∆E (eV): 5.53Osc. strength : 4.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.3771 97a 0.6392 1.05
87a -5.8948 93a 0.1424 1.28
87a -5.8948 94a 0.4311 1.12
88a -5.6167 95a 0.4622 25.71
88a -5.6167 96a 0.5711 1.13
88a -5.6167 97a 0.6392 4.59
88a -5.6167 98a 0.8132 1.79
89a -4.9191 98a 0.8132 1.62
89a -4.9191 101a 1.0098 1.66
89a -4.9191 104a 1.1444 2.14

62 singlet∆E (eV): 5.53Osc. strength : 3.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -5.9732 93a 0.1424 1.1
87a -5.8948 93a 0.1424 1.1
88a -5.6167 95a 0.4622 13.24
88a -5.6167 96a 0.5711 5.69
88a -5.6167 97a 0.6392 9.56
89a -4.9191 98a 0.8132 2.67
89a -4.9191 101a 1.0098 10.28
89a -4.9191 103a 1.1330 15.65
89a -4.9191 104a 1.1444 1.44
89a -4.9191 105a 1.2458 2.32

63 singlet∆E (eV): 5.54Osc. strength : 2.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.3771 95a 0.4622 1.51
83a -6.3771 96a 0.5711 3.33
83a -6.3771 97a 0.6392 30.66
83a -6.3771 98a 0.8132 5.49
83a -6.3771 99a 0.8510 2.27
83a -6.3771 101a 1.0098 3.87
84a -6.3056 98a 0.8132 4.18
84a -6.3056 101a 1.0098 5.01
84a -6.3056 102a 1.0516 1.36
85a -6.0984 97a 0.6392 1.15

64 singlet∆E (eV): 5.55Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.3771 97a 0.6392 1.28
84a -6.3056 97a 0.6392 1.16
87a -5.8948 97a 0.6392 1.21
88a -5.6167 95a 0.4622 1.26
88a -5.6167 98a 0.8132 1.95
89a -4.9191 101a 1.0098 1.19
89a -4.9191 102a 1.0516 4.85
89a -4.9191 103a 1.1330 22.01
89a -4.9191 104a 1.1444 4.09
89a -4.9191 105a 1.2458 9.11

65 singlet∆E (eV): 5.56Osc. strength : 5.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.3771 93a 0.1424 3.43
83a -6.3771 97a 0.6392 1.3
84a -6.3056 93a 0.1424 3.11
85a -6.0984 93a 0.1424 1.13
85a -6.0984 101a 1.0098 1.22
86a -5.9732 96a 0.5711 1.44
86a -5.9732 97a 0.6392 7.69
87a -5.8948 95a 0.4622 1.57
87a -5.8948 96a 0.5711 2.44
87a -5.8948 97a 0.6392 9.7

66 singlet∆E (eV): 5.56Osc. strength : 4.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.3771 97a 0.6392 2.44
84a -6.3056 97a 0.6392 2.13
88a -5.6167 95a 0.4622 1.49
88a -5.6167 97a 0.6392 1.9
89a -4.9191 98a 0.8132 2.42
89a -4.9191 101a 1.0098 2.84
89a -4.9191 102a 1.0516 2.87
89a -4.9191 103a 1.1330 3.18
89a -4.9191 105a 1.2458 7.52
89a -4.9191 106a 1.3139 20.15

67 singlet∆E (eV): 5.58Osc. strength : 7.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -5.9732 95a 0.4622 1.21
87a -5.8948 93a 0.1424 4.95
88a -5.6167 94a 0.4311 1.77
88a -5.6167 96a 0.5711 48.99
88a -5.6167 97a 0.6392 14.29
91a -4.8724 104a 1.1444 3.33
91a -4.8724 105a 1.2458 1.4
92a -4.5354 108a 1.6532 3.12

68 singlet∆E (eV): 5.59Osc. strength : 1.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.6167 96a 0.5711 3.43
88a -5.6167 97a 0.6392 1.94
89a -4.9191 101a 1.0098 1.24
89a -4.9191 104a 1.1444 2.64
89a -4.9191 106a 1.3139 2.53
89a -4.9191 107a 1.3710 1.16
90a -4.9135 98a 0.8132 2.05
90a -4.9135 100a 0.8817 2.92
90a -4.9135 101a 1.0098 2.45
90a -4.9135 104a 1.1444 6.98

69 singlet∆E (eV): 5.60Osc. strength : 5.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.3056 93a 0.1424 2.92
88a -5.6167 96a 0.5711 1.81
89a -4.9191 105a 1.2458 4.9
89a -4.9191 106a 1.3139 6.96
89a -4.9191 107a 1.3710 4.73
90a -4.9135 98a 0.8132 1.43
90a -4.9135 101a 1.0098 1.42
90a -4.9135 104a 1.1444 1.72
90a -4.9135 105a 1.2458 1.12
90a -4.9135 106a 1.3139 3.61

70 singlet∆E (eV): 5.60Osc. strength : 6.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.9191 102a 1.0516 2.49
89a -4.9191 103a 1.1330 4.47
89a -4.9191 104a 1.1444 1.53
89a -4.9191 105a 1.2458 8.47
89a -4.9191 106a 1.3139 1.54
90a -4.9135 102a 1.0516 9.35
90a -4.9135 103a 1.1330 14.15
90a -4.9135 104a 1.1444 6.23
90a -4.9135 105a 1.2458 33.35
90a -4.9135 106a 1.3139 5.1

71 singlet∆E (eV): 5.63Osc. strength : 5.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.3771 93a 0.1424 2.32
83a -6.3771 94a 0.4311 4.66
83a -6.3771 97a 0.6392 2.39
84a -6.3056 93a 0.1424 26.21
84a -6.3056 95a 0.4622 2.18
84a -6.3056 97a 0.6392 2.3
85a -6.0984 93a 0.1424 3.55
85a -6.0984 97a 0.6392 1.69
86a -5.9732 94a 0.4311 2.33
87a -5.8948 94a 0.4311 1.5

72 singlet∆E (eV): 5.67Osc. strength : 8.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.8948 94a 0.4311 8.12
87a -5.8948 96a 0.5711 4.58
88a -5.6167 94a 0.4311 1.37
88a -5.6167 98a 0.8132 1.84
91a -4.8724 103a 1.1330 2.51
91a -4.8724 105a 1.2458 2.39
91a -4.8724 106a 1.3139 2.5
91a -4.8724 108a 1.6532 2.09
91a -4.8724 109a 1.7151 2.47
92a -4.5354 108a 1.6532 1.93

73 singlet∆E (eV): 5.68Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -5.9732 94a 0.4311 1.83
87a -5.8948 94a 0.4311 39.36
87a -5.8948 96a 0.5711 1.28
87a -5.8948 98a 0.8132 3.32
88a -5.6167 99a 0.8510 4.43
88a -5.6167 101a 1.0098 3.31
88a -5.6167 102a 1.0516 1.24
89a -4.9191 107a 1.3710 2.37
90a -4.9135 102a 1.0516 1.88
90a -4.9135 104a 1.1444 5.52

74 singlet∆E (eV): 5.68Osc. strength : 4.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.3771 93a 0.1424 9.55
84a -6.3056 93a 0.1424 1.54
85a -6.0984 94a 0.4311 1.66
87a -5.8948 94a 0.4311 4.66
88a -5.6167 98a 0.8132 1.82
89a -4.9191 102a 1.0516 2.08
89a -4.9191 104a 1.1444 5.73
89a -4.9191 105a 1.2458 6.27
89a -4.9191 106a 1.3139 2.21
89a -4.9191 108a 1.6532 2.06

75 singlet∆E (eV): 5.68Osc. strength : 3.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.3056 93a 0.1424 1.65
87a -5.8948 94a 0.4311 10.02
87a -5.8948 95a 0.4622 3.71
88a -5.6167 99a 0.8510 1.88
89a -4.9191 99a 0.8510 1.86
89a -4.9191 102a 1.0516 2
89a -4.9191 104a 1.1444 1.74
89a -4.9191 105a 1.2458 6.3
89a -4.9191 106a 1.3139 12.88
89a -4.9191 107a 1.3710 11.9

76 singlet∆E (eV): 5.70Osc. strength : 9.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.3771 93a 0.1424 11.79
84a -6.3056 93a 0.1424 3.67
84a -6.3056 94a 0.4311 1.11
85a -6.0984 94a 0.4311 3.01
86a -5.9732 95a 0.4622 2.09
86a -5.9732 96a 0.5711 1.26
87a -5.8948 96a 0.5711 3.32
88a -5.6167 98a 0.8132 7.9
88a -5.6167 100a 0.8817 2.15
89a -4.9191 104a 1.1444 2.07

77 singlet∆E (eV): 5.70Osc. strength : 4.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.3771 93a 0.1424 15.57
83a -6.3771 94a 0.4311 1.91
84a -6.3056 94a 0.4311 1.76
85a -6.0984 94a 0.4311 1.61
86a -5.9732 94a 0.4311 2.56
87a -5.8948 94a 0.4311 2.15
87a -5.8948 95a 0.4622 17.06
87a -5.8948 96a 0.5711 3.49
87a -5.8948 97a 0.6392 1.24
88a -5.6167 96a 0.5711 1.35

78 singlet∆E (eV): 5.71Osc. strength : 6.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.3771 93a 0.1424 2.02
84a -6.3056 93a 0.1424 10.13
85a -6.0984 94a 0.4311 1.62
87a -5.8948 95a 0.4622 27.58
87a -5.8948 97a 0.6392 2.8
87a -5.8948 98a 0.8132 1.99
88a -5.6167 102a 1.0516 1.58
89a -4.9191 105a 1.2458 2.4
89a -4.9191 106a 1.3139 3.03
89a -4.9191 107a 1.3710 2.99

79 singlet∆E (eV): 5.72Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.3771 93a 0.1424 4.56
83a -6.3771 94a 0.4311 2.1
84a -6.3056 93a 0.1424 14.31
84a -6.3056 96a 0.5711 1.04
85a -6.0984 97a 0.6392 2.13
86a -5.9732 95a 0.4622 6.3
86a -5.9732 96a 0.5711 3.98
86a -5.9732 97a 0.6392 8.3
86a -5.9732 102a 1.0516 1.01
87a -5.8948 94a 0.4311 2.55

80 singlet∆E (eV): 5.75Osc. strength : 5.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.3771 93a 0.1424 3.38
86a -5.9732 94a 0.4311 3.43
86a -5.9732 95a 0.4622 12.45
86a -5.9732 96a 0.5711 7.6
87a -5.8948 96a 0.5711 11.45
87a -5.8948 97a 0.6392 1.01
88a -5.6167 98a 0.8132 1.3
88a -5.6167 100a 0.8817 4.93
89a -4.9191 106a 1.3139 1.01
91a -4.8724 105a 1.2458 4.1

81 singlet∆E (eV): 5.76Osc. strength : 2.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.3771 93a 0.1424 2.56
84a -6.3056 93a 0.1424 1.85
85a -6.0984 97a 0.6392 2.85
86a -5.9732 95a 0.4622 6.23
86a -5.9732 96a 0.5711 15.37
86a -5.9732 97a 0.6392 1.62
87a -5.8948 95a 0.4622 11.78
87a -5.8948 96a 0.5711 3.42
87a -5.8948 97a 0.6392 4.59
87a -5.8948 98a 0.8132 3.24

82 singlet∆E (eV): 5.77Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.3056 93a 0.1424 2.45
85a -6.0984 93a 0.1424 1.78
86a -5.9732 94a 0.4311 9.64
86a -5.9732 96a 0.5711 3.59
86a -5.9732 97a 0.6392 4.49
87a -5.8948 95a 0.4622 4.18
87a -5.8948 96a 0.5711 19.29
88a -5.6167 100a 0.8817 3.14
88a -5.6167 101a 1.0098 1.01
91a -4.8724 105a 1.2458 2.73

83 singlet∆E (eV): 5.78Osc. strength : 3.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.0984 94a 0.4311 1.07
85a -6.0984 95a 0.4622 1.08
86a -5.9732 93a 0.1424 1.36
86a -5.9732 94a 0.4311 4.32
86a -5.9732 95a 0.4622 17.22
86a -5.9732 96a 0.5711 3.09
87a -5.8948 94a 0.4311 1.47
87a -5.8948 96a 0.5711 7.9
87a -5.8948 97a 0.6392 21.72
88a -5.6167 93a 0.1424 1.12

84 singlet∆E (eV): 5.80Osc. strength : 1.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.0984 97a 0.6392 2.37
85a -6.0984 99a 0.8510 1.23
86a -5.9732 94a 0.4311 6.77
86a -5.9732 95a 0.4622 1.91
86a -5.9732 96a 0.5711 19.98
86a -5.9732 97a 0.6392 11.53
86a -5.9732 98a 0.8132 1.17
86a -5.9732 99a 0.8510 1.82
87a -5.8948 94a 0.4311 3.14
87a -5.8948 96a 0.5711 1.47

85 singlet∆E (eV): 5.82Osc. strength : 5.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.3056 93a 0.1424 4.03
85a -6.0984 93a 0.1424 7.6
86a -5.9732 94a 0.4311 28.26
86a -5.9732 98a 0.8132 2.79
87a -5.8948 94a 0.4311 3.01
87a -5.8948 96a 0.5711 9.24
87a -5.8948 98a 0.8132 5.74
88a -5.6167 98a 0.8132 5.56
88a -5.6167 106a 1.3139 1.46
91a -4.8724 107a 1.3710 3.36

86 singlet∆E (eV): 5.83Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.3056 93a 0.1424 1.62
85a -6.0984 93a 0.1424 3.39
86a -5.9732 94a 0.4311 1.09
86a -5.9732 95a 0.4622 2.44
86a -5.9732 96a 0.5711 1.95
87a -5.8948 96a 0.5711 4.43
87a -5.8948 97a 0.6392 1.47
87a -5.8948 98a 0.8132 1
88a -5.6167 99a 0.8510 3.8
91a -4.8724 105a 1.2458 6.02

87 singlet∆E (eV): 5.84Osc. strength : 3.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.3771 93a 0.1424 2.11
85a -6.0984 93a 0.1424 1.64
85a -6.0984 96a 0.5711 1.3
85a -6.0984 100a 0.8817 1.02
86a -5.9732 93a 0.1424 2.31
86a -5.9732 94a 0.4311 1.22
86a -5.9732 95a 0.4622 8.3
86a -5.9732 97a 0.6392 9.32
87a -5.8948 95a 0.4622 1.02
87a -5.8948 97a 0.6392 3.99

88 singlet∆E (eV): 5.85Osc. strength : 3.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.3771 93a 0.1424 2.16
83a -6.3771 98a 0.8132 2.18
85a -6.0984 94a 0.4311 1.26
85a -6.0984 102a 1.0516 1.9
86a -5.9732 95a 0.4622 9.92
86a -5.9732 96a 0.5711 1.06
86a -5.9732 97a 0.6392 4.45
86a -5.9732 98a 0.8132 1.06
86a -5.9732 99a 0.8510 1.23
87a -5.8948 95a 0.4622 1.02

89 singlet∆E (eV): 5.86Osc. strength : 5.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.3771 101a 1.0098 2.34
83a -6.3771 102a 1.0516 10.52
83a -6.3771 106a 1.3139 4.2
84a -6.3056 98a 0.8132 12.39
84a -6.3056 99a 0.8510 2.15
84a -6.3056 100a 0.8817 1.42
84a -6.3056 101a 1.0098 2.31
84a -6.3056 103a 1.1330 8.59
84a -6.3056 106a 1.3139 1.02
85a -6.0984 94a 0.4311 2.66

90 singlet∆E (eV): 5.87Osc. strength : 4.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.3771 98a 0.8132 4.15
83a -6.3771 99a 0.8510 1.19
83a -6.3771 102a 1.0516 1.08
83a -6.3771 103a 1.1330 2.49
84a -6.3056 102a 1.0516 1.32
84a -6.3056 106a 1.3139 1.27
85a -6.0984 93a 0.1424 3.07
85a -6.0984 94a 0.4311 11.66
85a -6.0984 95a 0.4622 5.39
85a -6.0984 96a 0.5711 3.1

91 singlet∆E (eV): 5.88Osc. strength : 8.73E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.3771 98a 0.8132 3.77
83a -6.3771 103a 1.1330 2.05
84a -6.3056 98a 0.8132 1.98
84a -6.3056 102a 1.0516 2.33
84a -6.3056 106a 1.3139 1.96
85a -6.0984 94a 0.4311 1.29
85a -6.0984 102a 1.0516 1.3
86a -5.9732 95a 0.4622 1.82
87a -5.8948 96a 0.5711 1.79
87a -5.8948 97a 0.6392 2.02

92 singlet∆E (eV): 5.90Osc. strength : 8.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 93a 0.1424 1.9
82a -6.5845 93a 0.1424 2.42
83a -6.3771 98a 0.8132 5.6
83a -6.3771 99a 0.8510 1.01
83a -6.3771 102a 1.0516 3.65
83a -6.3771 103a 1.1330 4.47
84a -6.3056 94a 0.4311 1.22
84a -6.3056 102a 1.0516 5.94
84a -6.3056 106a 1.3139 1.37
85a -6.0984 94a 0.4311 1.38

93 singlet∆E (eV): 5.90Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 93a 0.1424 1.38
82a -6.5845 93a 0.1424 15.32
83a -6.3771 93a 0.1424 3.59
83a -6.3771 94a 0.4311 1.87
84a -6.3056 93a 0.1424 1.62
84a -6.3056 95a 0.4622 1.23
84a -6.3056 96a 0.5711 1.7
85a -6.0984 94a 0.4311 24.7
85a -6.0984 95a 0.4622 1.07
85a -6.0984 96a 0.5711 5.7

94 singlet∆E (eV): 5.92Osc. strength : 7.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.5845 93a 0.1424 12.92
84a -6.3056 94a 0.4311 2.16
84a -6.3056 98a 0.8132 1.01
85a -6.0984 93a 0.1424 1.32
85a -6.0984 94a 0.4311 10.32
85a -6.0984 95a 0.4622 4.55
85a -6.0984 97a 0.6392 1.62
86a -5.9732 94a 0.4311 1.32
86a -5.9732 95a 0.4622 3.18
86a -5.9732 96a 0.5711 1.58

95 singlet∆E (eV): 5.93Osc. strength : 2.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.5845 93a 0.1424 7.92
85a -6.0984 95a 0.4622 7.12
85a -6.0984 96a 0.5711 7.25
86a -5.9732 100a 0.8817 1.39
87a -5.8948 96a 0.5711 2.94
88a -5.6167 101a 1.0098 4.43
88a -5.6167 103a 1.1330 1.43
89a -4.9191 109a 1.7151 4.5
90a -4.9135 105a 1.2458 1.29
90a -4.9135 108a 1.6532 1.07

96 singlet∆E (eV): 5.93Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 93a 0.1424 3.02
83a -6.3771 93a 0.1424 1.33
84a -6.3056 98a 0.8132 1.16
85a -6.0984 94a 0.4311 6.35
85a -6.0984 95a 0.4622 9.09
85a -6.0984 96a 0.5711 14.6
85a -6.0984 97a 0.6392 2.01
86a -5.9732 94a 0.4311 1.59
86a -5.9732 99a 0.8510 2.26
86a -5.9732 100a 0.8817 1.89

97 singlet∆E (eV): 5.94Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.0984 96a 0.5711 9.22
85a -6.0984 98a 0.8132 1.07
86a -5.9732 96a 0.5711 1.81
86a -5.9732 98a 0.8132 1.42
86a -5.9732 99a 0.8510 1.02
88a -5.6167 100a 0.8817 2.42
89a -4.9191 103a 1.1330 2.55
89a -4.9191 106a 1.3139 2.9
89a -4.9191 107a 1.3710 6.39
89a -4.9191 108a 1.6532 31.8

98 singlet∆E (eV): 5.94Osc. strength : 3.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.5845 93a 0.1424 1.46
84a -6.3056 97a 0.6392 1
85a -6.0984 94a 0.4311 1.44
85a -6.0984 96a 0.5711 1.93
85a -6.0984 97a 0.6392 1.25
86a -5.9732 96a 0.5711 10.17
86a -5.9732 100a 0.8817 1.29
87a -5.8948 94a 0.4311 2.92
87a -5.8948 96a 0.5711 1.71
87a -5.8948 98a 0.8132 6.6

99 singlet∆E (eV): 5.95Osc. strength : 2.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 97a 0.6392 1.01
82a -6.5845 93a 0.1424 10.2
82a -6.5845 96a 0.5711 1.27
82a -6.5845 102a 1.0516 2.54
83a -6.3771 96a 0.5711 1.22
83a -6.3771 98a 0.8132 1.68
83a -6.3771 102a 1.0516 2.41
83a -6.3771 103a 1.1330 2.33
84a -6.3056 95a 0.4622 3.71
84a -6.3056 96a 0.5711 1.25

100 singlet∆E (eV): 5.96Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 93a 0.1424 4.49
81a -6.6096 97a 0.6392 2.83
81a -6.6096 101a 1.0098 1.25
82a -6.5845 93a 0.1424 1.68
85a -6.0984 95a 0.4622 3.73
85a -6.0984 96a 0.5711 2.07
86a -5.9732 96a 0.5711 2.84
86a -5.9732 97a 0.6392 5.81
86a -5.9732 99a 0.8510 1.75
87a -5.8948 97a 0.6392 1.89

101 singlet∆E (eV): 5.97Osc. strength : 2.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 93a 0.1424 16.83
81a -6.6096 95a 0.4622 1.02
81a -6.6096 96a 0.5711 1.14
81a -6.6096 97a 0.6392 2.1
81a -6.6096 99a 0.8510 1.3
81a -6.6096 102a 1.0516 1.63
82a -6.5845 93a 0.1424 1.28
82a -6.5845 97a 0.6392 8.22
82a -6.5845 98a 0.8132 1.48
82a -6.5845 99a 0.8510 4.08

102 singlet∆E (eV): 5.97Osc. strength : 7.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 93a 0.1424 8.22
81a -6.6096 98a 0.8132 1.34
81a -6.6096 103a 1.1330 2.34
82a -6.5845 93a 0.1424 2.85
82a -6.5845 96a 0.5711 1.1
82a -6.5845 97a 0.6392 3.49
82a -6.5845 99a 0.8510 1.03
82a -6.5845 102a 1.0516 3.51
82a -6.5845 106a 1.3139 1.66
84a -6.3056 97a 0.6392 1.72

103 singlet∆E (eV): 5.98Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 97a 0.6392 2.47
82a -6.5845 93a 0.1424 2.26
85a -6.0984 96a 0.5711 3.27
86a -5.9732 97a 0.6392 2.34
86a -5.9732 98a 0.8132 1.17
87a -5.8948 95a 0.4622 1.67
87a -5.8948 98a 0.8132 7.12
87a -5.8948 99a 0.8510 1.36
87a -5.8948 102a 1.0516 2.83
88a -5.6167 99a 0.8510 2.42

104 singlet∆E (eV): 5.99Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 93a 0.1424 28.58
81a -6.6096 96a 0.5711 1.75
81a -6.6096 97a 0.6392 2.62
82a -6.5845 93a 0.1424 5.14
82a -6.5845 96a 0.5711 1.3
85a -6.0984 95a 0.4622 1.22
85a -6.0984 96a 0.5711 7.64
85a -6.0984 97a 0.6392 1.47
86a -5.9732 99a 0.8510 1.22
87a -5.8948 98a 0.8132 1.33

105 singlet∆E (eV): 6.00Osc. strength : 4.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 93a 0.1424 1.22
84a -6.3056 102a 1.0516 1.24
85a -6.0984 95a 0.4622 6.78
86a -5.9732 98a 0.8132 20.25
86a -5.9732 103a 1.1330 1.61
87a -5.8948 96a 0.5711 1.3
87a -5.8948 98a 0.8132 1.29
87a -5.8948 101a 1.0098 2.66
88a -5.6167 100a 0.8817 2.76
88a -5.6167 101a 1.0098 9.73

106 singlet∆E (eV): 6.00Osc. strength : 9.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 93a 0.1424 6.1
81a -6.6096 96a 0.5711 1.05
85a -6.0984 94a 0.4311 1.31
85a -6.0984 95a 0.4622 1.57
86a -5.9732 97a 0.6392 2.67
86a -5.9732 98a 0.8132 2.79
87a -5.8948 100a 0.8817 1.34
88a -5.6167 98a 0.8132 1.2
88a -5.6167 99a 0.8510 1.69
88a -5.6167 101a 1.0098 4.23

107 singlet∆E (eV): 6.02Osc. strength : 8.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 97a 0.6392 3.74
81a -6.6096 98a 0.8132 1.85
81a -6.6096 101a 1.0098 1.19
81a -6.6096 103a 1.1330 1.55
86a -5.9732 97a 0.6392 2.03
87a -5.8948 98a 0.8132 1.99
87a -5.8948 101a 1.0098 3.34
88a -5.6167 101a 1.0098 8.14
89a -4.9191 108a 1.6532 4.39
89a -4.9191 109a 1.7151 3.8

108 singlet∆E (eV): 6.03Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 97a 0.6392 3.32
81a -6.6096 98a 0.8132 1.33
81a -6.6096 101a 1.0098 1.06
81a -6.6096 103a 1.1330 1.23
86a -5.9732 98a 0.8132 1.01
87a -5.8948 98a 0.8132 1.16
87a -5.8948 99a 0.8510 1.02
87a -5.8948 101a 1.0098 1.93
88a -5.6167 101a 1.0098 4.5
88a -5.6167 104a 1.1444 1.1

109 singlet∆E (eV): 6.03Osc. strength : 8.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 97a 0.6392 2.64
81a -6.6096 98a 0.8132 1.12
81a -6.6096 101a 1.0098 1.21
81a -6.6096 103a 1.1330 1.05
86a -5.9732 97a 0.6392 1.92
87a -5.8948 101a 1.0098 1.82
87a -5.8948 102a 1.0516 1.71
88a -5.6167 103a 1.1330 1.51
89a -4.9191 108a 1.6532 2.24
90a -4.9135 108a 1.6532 5.07

110 singlet∆E (eV): 6.06Osc. strength : 4.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.3771 102a 1.0516 1.71
84a -6.3056 94a 0.4311 3.14
84a -6.3056 96a 0.5711 6.12
84a -6.3056 98a 0.8132 1.97
84a -6.3056 103a 1.1330 1.02
85a -6.0984 97a 0.6392 1.35
85a -6.0984 98a 0.8132 8.86
85a -6.0984 99a 0.8510 1.83
86a -5.9732 95a 0.4622 1.73
86a -5.9732 100a 0.8817 1.37

111 singlet∆E (eV): 6.07Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 97a 0.6392 1
86a -5.9732 97a 0.6392 2.47
88a -5.6167 101a 1.0098 1.67
88a -5.6167 105a 1.2458 3.22
90a -4.9135 107a 1.3710 1.92
90a -4.9135 110a 1.7611 6.53
90a -4.9135 111a 1.8648 1.04
91a -4.8724 108a 1.6532 5.98
91a -4.8724 109a 1.7151 13.67
91a -4.8724 110a 1.7611 1.28

112 singlet∆E (eV): 6.07Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.3056 94a 0.4311 1.48
84a -6.3056 96a 0.5711 1.09
85a -6.0984 98a 0.8132 1.87
86a -5.9732 102a 1.0516 1.17
89a -4.9191 107a 1.3710 4.56
89a -4.9191 108a 1.6532 1.45
89a -4.9191 109a 1.7151 2.7
89a -4.9191 110a 1.7611 8.65
89a -4.9191 111a 1.8648 3.73
89a -4.9191 113a 1.9603 2.84

113 singlet∆E (eV): 6.08Osc. strength : 2.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -5.9732 97a 0.6392 1.13
87a -5.8948 98a 0.8132 1.07
87a -5.8948 99a 0.8510 1.17
87a -5.8948 100a 0.8817 1.15
88a -5.6167 103a 1.1330 1.76
88a -5.6167 104a 1.1444 3.03
89a -4.9191 104a 1.1444 1.78
89a -4.9191 105a 1.2458 2.07
89a -4.9191 106a 1.3139 1.51
89a -4.9191 108a 1.6532 1.15

114 singlet∆E (eV): 6.08Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.3056 94a 0.4311 1.6
84a -6.3056 96a 0.5711 2.61
85a -6.0984 94a 0.4311 1.34
85a -6.0984 97a 0.6392 3.72
85a -6.0984 98a 0.8132 1.64
86a -5.9732 98a 0.8132 1.43
86a -5.9732 102a 1.0516 4.48
87a -5.8948 98a 0.8132 4.16
87a -5.8948 99a 0.8510 7.77
88a -5.6167 99a 0.8510 1.86

115 singlet∆E (eV): 6.11Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 97a 0.6392 1.14
81a -6.6096 101a 1.0098 1.86
81a -6.6096 102a 1.0516 1.12
82a -6.5845 97a 0.6392 7.54
82a -6.5845 98a 0.8132 13.52
82a -6.5845 101a 1.0098 1.64
82a -6.5845 102a 1.0516 1.88
82a -6.5845 103a 1.1330 2.51
84a -6.3056 97a 0.6392 5.58
84a -6.3056 98a 0.8132 4.92

116 singlet∆E (eV): 6.11Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 98a 0.8132 2.23
82a -6.5845 97a 0.6392 3.97
82a -6.5845 98a 0.8132 1.21
84a -6.3056 96a 0.5711 1.37
85a -6.0984 96a 0.5711 1.09
86a -5.9732 98a 0.8132 1.82
88a -5.6167 103a 1.1330 3.05
88a -5.6167 105a 1.2458 3.42
89a -4.9191 111a 1.8648 4.67
89a -4.9191 112a 1.8903 1.31

117 singlet∆E (eV): 6.12Osc. strength : 3.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.3056 94a 0.4311 1.84
89a -4.9191 105a 1.2458 1.3
89a -4.9191 108a 1.6532 3.82
89a -4.9191 112a 1.8903 10.3
90a -4.9135 105a 1.2458 5.84
90a -4.9135 106a 1.3139 1.23
90a -4.9135 108a 1.6532 14.52
90a -4.9135 110a 1.7611 2.65
90a -4.9135 111a 1.8648 2.22
90a -4.9135 112a 1.8903 37.86

118 singlet∆E (eV): 6.13Osc. strength : 4.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 98a 0.8132 3.33
84a -6.3056 93a 0.1424 1.02
84a -6.3056 95a 0.4622 5.89
85a -6.0984 96a 0.5711 2.11
86a -5.9732 97a 0.6392 1.15
86a -5.9732 98a 0.8132 1.06
86a -5.9732 101a 1.0098 1.15
87a -5.8948 97a 0.6392 1.43
87a -5.8948 99a 0.8510 1.27
87a -5.8948 100a 0.8817 13.08

119 singlet∆E (eV): 6.13Osc. strength : 3.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.5845 98a 0.8132 1.56
83a -6.3771 93a 0.1424 6.55
83a -6.3771 94a 0.4311 2.48
83a -6.3771 97a 0.6392 1.88
83a -6.3771 99a 0.8510 1.66
84a -6.3056 94a 0.4311 37.57
84a -6.3056 95a 0.4622 3.09
85a -6.0984 94a 0.4311 1.26
85a -6.0984 98a 0.8132 1.33
86a -5.9732 99a 0.8510 3.28

120 singlet∆E (eV): 6.14Osc. strength : 6.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 96a 0.5711 1.11
81a -6.6096 97a 0.6392 1.57
81a -6.6096 98a 0.8132 1.38
82a -6.5845 93a 0.1424 4.48
83a -6.3771 93a 0.1424 1.77
83a -6.3771 94a 0.4311 2.9
84a -6.3056 93a 0.1424 3.12
84a -6.3056 94a 0.4311 9.14
84a -6.3056 95a 0.4622 23.85
84a -6.3056 96a 0.5711 3.43

121 singlet∆E (eV): 6.15Osc. strength : 2.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 98a 0.8132 2.75
82a -6.5845 97a 0.6392 8.09
84a -6.3056 94a 0.4311 1.32
85a -6.0984 97a 0.6392 4.16
85a -6.0984 98a 0.8132 1.19
86a -5.9732 97a 0.6392 1.44
86a -5.9732 102a 1.0516 2.96
87a -5.8948 97a 0.6392 1.1
87a -5.8948 98a 0.8132 3.91
87a -5.8948 99a 0.8510 1.47

122 singlet∆E (eV): 6.16Osc. strength : 9.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.3771 93a 0.1424 1.44
84a -6.3056 94a 0.4311 2.81
87a -5.8948 99a 0.8510 2.76
88a -5.6167 103a 1.1330 1.01
89a -4.9191 106a 1.3139 1.41
89a -4.9191 107a 1.3710 3.6
89a -4.9191 108a 1.6532 4.04
89a -4.9191 109a 1.7151 1.32
89a -4.9191 110a 1.7611 30.19
89a -4.9191 113a 1.9603 10.49

123 singlet∆E (eV): 6.17Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 95a 0.4622 1.88
81a -6.6096 96a 0.5711 2.78
81a -6.6096 97a 0.6392 11.21
81a -6.6096 98a 0.8132 6.77
81a -6.6096 102a 1.0516 2.47
81a -6.6096 106a 1.3139 1.2
82a -6.5845 97a 0.6392 1.01
82a -6.5845 98a 0.8132 2.94
83a -6.3771 94a 0.4311 3.27
84a -6.3056 94a 0.4311 1.32

124 singlet∆E (eV): 6.17Osc. strength : 4.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 97a 0.6392 3.9
82a -6.5845 93a 0.1424 5.06
83a -6.3771 94a 0.4311 16.26
84a -6.3056 93a 0.1424 2.39
84a -6.3056 95a 0.4622 3.93
84a -6.3056 96a 0.5711 1.6
85a -6.0984 96a 0.5711 3.93
85a -6.0984 97a 0.6392 4.2
85a -6.0984 98a 0.8132 2.55
86a -5.9732 100a 0.8817 2.45

125 singlet∆E (eV): 6.18Osc. strength : 7.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 97a 0.6392 2.09
83a -6.3771 93a 0.1424 5.4
83a -6.3771 94a 0.4311 26.82
83a -6.3771 95a 0.4622 1.1
83a -6.3771 96a 0.5711 1.46
84a -6.3056 94a 0.4311 2.95
84a -6.3056 95a 0.4622 13.68
84a -6.3056 96a 0.5711 1.12
84a -6.3056 97a 0.6392 1.33
84a -6.3056 98a 0.8132 1.33

126 singlet∆E (eV): 6.19Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 96a 0.5711 1.15
81a -6.6096 97a 0.6392 1.22
81a -6.6096 98a 0.8132 3.52
84a -6.3056 94a 0.4311 1.44
86a -5.9732 98a 0.8132 1.25
87a -5.8948 100a 0.8817 9.08
87a -5.8948 102a 1.0516 5.93
88a -5.6167 103a 1.1330 10.71
89a -4.9191 109a 1.7151 6.02
89a -4.9191 110a 1.7611 1.32

127 singlet∆E (eV): 6.20Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 97a 0.6392 1.93
81a -6.6096 98a 0.8132 1.14
83a -6.3771 95a 0.4622 1.25
84a -6.3056 94a 0.4311 2.94
85a -6.0984 94a 0.4311 1.08
85a -6.0984 98a 0.8132 7.27
86a -5.9732 97a 0.6392 1.95
86a -5.9732 99a 0.8510 2.34
87a -5.8948 98a 0.8132 1.22
87a -5.8948 99a 0.8510 17.09

128 singlet∆E (eV): 6.20Osc. strength : 5.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 98a 0.8132 1.25
83a -6.3771 94a 0.4311 1.03
83a -6.3771 96a 0.5711 1.13
84a -6.3056 94a 0.4311 1.36
84a -6.3056 95a 0.4622 5.36
84a -6.3056 97a 0.6392 1.72
85a -6.0984 97a 0.6392 2.56
86a -5.9732 99a 0.8510 1.17
86a -5.9732 101a 1.0098 2.13
87a -5.8948 98a 0.8132 2.6

129 singlet∆E (eV): 6.21Osc. strength : 4.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.0984 97a 0.6392 1.03
86a -5.9732 98a 0.8132 1.78
86a -5.9732 99a 0.8510 7.34
86a -5.9732 101a 1.0098 2.83
87a -5.8948 99a 0.8510 1.12
89a -4.9191 107a 1.3710 1.98
89a -4.9191 108a 1.6532 1.06
89a -4.9191 109a 1.7151 23.13
89a -4.9191 110a 1.7611 2.08
89a -4.9191 111a 1.8648 5.89

130 singlet∆E (eV): 6.22Osc. strength : 2.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 97a 0.6392 1.94
83a -6.3771 95a 0.4622 4.41
85a -6.0984 98a 0.8132 4.48
85a -6.0984 100a 0.8817 1.98
86a -5.9732 98a 0.8132 3.63
86a -5.9732 100a 0.8817 9.81
86a -5.9732 102a 1.0516 1.94
87a -5.8948 99a 0.8510 1.21
87a -5.8948 100a 0.8817 2.22
87a -5.8948 101a 1.0098 5.32

131 singlet∆E (eV): 6.22Osc. strength : 2.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.3771 96a 0.5711 1.07
84a -6.3056 94a 0.4311 2.97
84a -6.3056 95a 0.4622 3.58
84a -6.3056 97a 0.6392 1.83
85a -6.0984 96a 0.5711 3.16
85a -6.0984 97a 0.6392 2.26
85a -6.0984 98a 0.8132 1.3
86a -5.9732 98a 0.8132 3.74
86a -5.9732 99a 0.8510 23.82
86a -5.9732 101a 1.0098 10.87

132 singlet∆E (eV): 6.24Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 98a 0.8132 1.37
83a -6.3771 95a 0.4622 6.99
86a -5.9732 100a 0.8817 2.16
86a -5.9732 102a 1.0516 1.14
87a -5.8948 99a 0.8510 5.92
87a -5.8948 101a 1.0098 3.68
87a -5.8948 102a 1.0516 4.01
88a -5.6167 102a 1.0516 2.86
88a -5.6167 103a 1.1330 8.76
88a -5.6167 104a 1.1444 5.78

133 singlet∆E (eV): 6.24Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.5845 93a 0.1424 1.4
83a -6.3771 94a 0.4311 1.99
83a -6.3771 95a 0.4622 12.91
83a -6.3771 96a 0.5711 1.26
84a -6.3056 95a 0.4622 1.46
84a -6.3056 96a 0.5711 7.21
84a -6.3056 100a 0.8817 1.91
85a -6.0984 102a 1.0516 3.24
86a -5.9732 98a 0.8132 3.76
86a -5.9732 99a 0.8510 3.49

134 singlet∆E (eV): 6.25Osc. strength : 2.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.3771 95a 0.4622 7.04
84a -6.3056 96a 0.5711 2.41
85a -6.0984 96a 0.5711 1.67
85a -6.0984 97a 0.6392 1.74
85a -6.0984 98a 0.8132 1.87
85a -6.0984 101a 1.0098 1.77
86a -5.9732 99a 0.8510 3.39
86a -5.9732 100a 0.8817 12.31
86a -5.9732 101a 1.0098 1.49
86a -5.9732 102a 1.0516 3.34

135 singlet∆E (eV): 6.26Osc. strength : 6.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.3771 96a 0.5711 6.42
83a -6.3771 97a 0.6392 1.2
84a -6.3056 96a 0.5711 6.7
85a -6.0984 99a 0.8510 3
85a -6.0984 100a 0.8817 1.03
85a -6.0984 101a 1.0098 1.26
85a -6.0984 102a 1.0516 3.85
86a -5.9732 98a 0.8132 1.76
86a -5.9732 99a 0.8510 3.35
86a -5.9732 100a 0.8817 10.98

136 singlet∆E (eV): 6.26Osc. strength : 3.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.3771 95a 0.4622 1.32
84a -6.3056 96a 0.5711 6.42
84a -6.3056 97a 0.6392 1.08
84a -6.3056 98a 0.8132 3.31
85a -6.0984 96a 0.5711 1.37
85a -6.0984 98a 0.8132 13.62
85a -6.0984 100a 0.8817 4.39
86a -5.9732 100a 0.8817 7.94
86a -5.9732 101a 1.0098 2.99
86a -5.9732 102a 1.0516 5.81

137 singlet∆E (eV): 6.27Osc. strength : 2.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.3771 95a 0.4622 9.47
84a -6.3056 95a 0.4622 2.9
85a -6.0984 98a 0.8132 1.65
87a -5.8948 99a 0.8510 1.11
87a -5.8948 100a 0.8817 2.28
87a -5.8948 101a 1.0098 3.58
87a -5.8948 103a 1.1330 1.23
88a -5.6167 106a 1.3139 16.49
88a -5.6167 107a 1.3710 4.26
88a -5.6167 108a 1.6532 1.45

138 singlet∆E (eV): 6.27Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.3771 95a 0.4622 25.12
83a -6.3771 96a 0.5711 4.85
84a -6.3056 95a 0.4622 1.26
84a -6.3056 98a 0.8132 2.57
85a -6.0984 96a 0.5711 1.01
85a -6.0984 98a 0.8132 4.26
85a -6.0984 99a 0.8510 3.61
85a -6.0984 100a 0.8817 1.07
86a -5.9732 100a 0.8817 1.93
86a -5.9732 102a 1.0516 6.27

139 singlet∆E (eV): 6.28Osc. strength : 3.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.3771 95a 0.4622 1.68
84a -6.3056 96a 0.5711 1.33
85a -6.0984 98a 0.8132 1.02
86a -5.9732 102a 1.0516 1.24
87a -5.8948 101a 1.0098 7.01
88a -5.6167 106a 1.3139 4.12
88a -5.6167 110a 1.7611 1.7
90a -4.9135 110a 1.7611 2.08
90a -4.9135 111a 1.8648 1.37
91a -4.8724 108a 1.6532 1.32

140 singlet∆E (eV): 6.29Osc. strength : 8.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.5845 93a 0.1424 1.48
83a -6.3771 94a 0.4311 1.33
83a -6.3771 96a 0.5711 1.49
84a -6.3056 96a 0.5711 23.18
84a -6.3056 97a 0.6392 1.87
85a -6.0984 99a 0.8510 2.98
85a -6.0984 102a 1.0516 1.46
86a -5.9732 99a 0.8510 6.9
86a -5.9732 100a 0.8817 1.92
86a -5.9732 101a 1.0098 7.22

141 singlet∆E (eV): 6.29Osc. strength : 6.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.3771 96a 0.5711 3.76
84a -6.3056 96a 0.5711 2.39
84a -6.3056 97a 0.6392 1.15
85a -6.0984 97a 0.6392 1.47
85a -6.0984 99a 0.8510 2.78
85a -6.0984 100a 0.8817 1.51
86a -5.9732 98a 0.8132 2.38
86a -5.9732 99a 0.8510 2.24
86a -5.9732 101a 1.0098 1.29
86a -5.9732 102a 1.0516 1.42

142 singlet∆E (eV): 6.31Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.3771 96a 0.5711 15.51
83a -6.3771 97a 0.6392 1.61
84a -6.3056 96a 0.5711 1.07
85a -6.0984 97a 0.6392 3.04
85a -6.0984 99a 0.8510 5.46
85a -6.0984 100a 0.8817 3.73
85a -6.0984 101a 1.0098 1.55
86a -5.9732 96a 0.5711 1.06
86a -5.9732 98a 0.8132 2.08
86a -5.9732 99a 0.8510 1.02

143 singlet∆E (eV): 6.32Osc. strength : 8.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.3771 94a 0.4311 2.52
85a -6.0984 98a 0.8132 2.18
85a -6.0984 99a 0.8510 25.04
85a -6.0984 100a 0.8817 2.62
86a -5.9732 96a 0.5711 1.76
86a -5.9732 99a 0.8510 1.91
86a -5.9732 101a 1.0098 5.48
86a -5.9732 102a 1.0516 5.08
87a -5.8948 99a 0.8510 4
87a -5.8948 100a 0.8817 2.97

144 singlet∆E (eV): 6.32Osc. strength : 2.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.0984 99a 0.8510 1.04
89a -4.9191 111a 1.8648 10.98
89a -4.9191 112a 1.8903 1.95
89a -4.9191 113a 1.9603 2.88
90a -4.9135 108a 1.6532 1.97
90a -4.9135 111a 1.8648 45.31
90a -4.9135 112a 1.8903 7.71
90a -4.9135 113a 1.9603 12.76

145 singlet∆E (eV): 6.33Osc. strength : 2.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.9191 108a 1.6532 2.97
89a -4.9191 111a 1.8648 18.25
89a -4.9191 112a 1.8903 46.44
89a -4.9191 113a 1.9603 1.31
90a -4.9135 111a 1.8648 4.47
90a -4.9135 112a 1.8903 10.93
91a -4.8724 112a 1.8903 2.15

146 singlet∆E (eV): 6.34Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.5845 94a 0.4311 6.79
82a -6.5845 96a 0.5711 1
83a -6.3771 94a 0.4311 2.15
83a -6.3771 95a 0.4622 1.04
83a -6.3771 96a 0.5711 4.63
83a -6.3771 97a 0.6392 1.53
84a -6.3056 97a 0.6392 1.46
85a -6.0984 97a 0.6392 5.02
85a -6.0984 99a 0.8510 9.6
85a -6.0984 100a 0.8817 1.83

147 singlet∆E (eV): 6.35Osc. strength : 6.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.5845 94a 0.4311 4.35
82a -6.5845 95a 0.4622 2.68
82a -6.5845 96a 0.5711 1.14
83a -6.3771 96a 0.5711 4.64
85a -6.0984 100a 0.8817 2.38
86a -5.9732 101a 1.0098 1.35
86a -5.9732 103a 1.1330 1.25
87a -5.8948 104a 1.1444 4.74
88a -5.6167 105a 1.2458 1.31
88a -5.6167 107a 1.3710 5.13

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 94a 0.4311 1.04
81a -6.6096 95a 0.4622 1.23
82a -6.5845 94a 0.4311 19.51
82a -6.5845 95a 0.4622 3.79
82a -6.5845 96a 0.5711 2.16
83a -6.3771 96a 0.5711 4.08
84a -6.3056 98a 0.8132 1.11
85a -6.0984 99a 0.8510 1.41
85a -6.0984 100a 0.8817 15.87
85a -6.0984 101a 1.0098 2.9

149 singlet∆E (eV): 6.37Osc. strength : 4.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 94a 0.4311 7.69
81a -6.6096 96a 0.5711 1.9
82a -6.5845 94a 0.4311 22.11
83a -6.3771 96a 0.5711 6.97
84a -6.3056 95a 0.4622 1.15
84a -6.3056 97a 0.6392 1.97
84a -6.3056 98a 0.8132 1.3
85a -6.0984 100a 0.8817 10.49
85a -6.0984 101a 1.0098 1.89
85a -6.0984 102a 1.0516 2.01

150 singlet∆E (eV): 6.37Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 94a 0.4311 3.55
85a -6.0984 101a 1.0098 1.39
86a -5.9732 105a 1.2458 1.17
87a -5.8948 103a 1.1330 4.3
87a -5.8948 104a 1.1444 18.73
88a -5.6167 106a 1.3139 7.99
88a -5.6167 107a 1.3710 16.86
89a -4.9191 112a 1.8903 1.36
91a -4.8724 110a 1.7611 1.43
91a -4.8724 112a 1.8903 5.22

151 singlet∆E (eV): 6.38Osc. strength : 7.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 94a 0.4311 32.15
81a -6.6096 95a 0.4622 6.35
81a -6.6096 96a 0.5711 13.25
81a -6.6096 100a 0.8817 1.46
82a -6.5845 94a 0.4311 6.3
82a -6.5845 95a 0.4622 10.27
82a -6.5845 96a 0.5711 1.58
86a -5.9732 101a 1.0098 1.48
87a -5.8948 103a 1.1330 2.88
87a -5.8948 105a 1.2458 1.83

152 singlet∆E (eV): 6.40Osc. strength : 1.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 94a 0.4311 1.53
81a -6.6096 95a 0.4622 4.71
82a -6.5845 94a 0.4311 1.32
82a -6.5845 95a 0.4622 20.99
83a -6.3771 95a 0.4622 1.37
83a -6.3771 96a 0.5711 2.66
83a -6.3771 97a 0.6392 1.34
83a -6.3771 100a 0.8817 1.89
84a -6.3056 100a 0.8817 3.17
85a -6.0984 100a 0.8817 3.02

153 singlet∆E (eV): 6.41Osc. strength : 7.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 93a 0.1424 1.28
81a -6.6096 94a 0.4311 5.31
81a -6.6096 95a 0.4622 3.98
82a -6.5845 94a 0.4311 2.43
82a -6.5845 95a 0.4622 16.47
82a -6.5845 96a 0.5711 3.32
82a -6.5845 97a 0.6392 1.6
82a -6.5845 100a 0.8817 1.12
84a -6.3056 100a 0.8817 3.83
85a -6.0984 95a 0.4622 1.39

154 singlet∆E (eV): 6.42Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.3771 96a 0.5711 1.21
85a -6.0984 95a 0.4622 1.33
85a -6.0984 99a 0.8510 1.45
85a -6.0984 100a 0.8817 1.68
85a -6.0984 101a 1.0098 2.49
85a -6.0984 102a 1.0516 9.3
86a -5.9732 101a 1.0098 1.12
86a -5.9732 103a 1.1330 1.43
87a -5.8948 102a 1.0516 1.85
87a -5.8948 104a 1.1444 2.57

155 singlet∆E (eV): 6.42Osc. strength : 8.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 95a 0.4622 2.04
82a -6.5845 95a 0.4622 6.65
85a -6.0984 102a 1.0516 1.37
86a -5.9732 104a 1.1444 1.83
87a -5.8948 103a 1.1330 2.27
87a -5.8948 104a 1.1444 1.74
87a -5.8948 105a 1.2458 9.01
87a -5.8948 106a 1.3139 1.56
89a -4.9191 110a 1.7611 2.1
89a -4.9191 113a 1.9603 2.29

156 singlet∆E (eV): 6.43Osc. strength : 4.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.5845 94a 0.4311 1.84
82a -6.5845 96a 0.5711 3.82
83a -6.3771 98a 0.8132 1.24
85a -6.0984 101a 1.0098 2.44
85a -6.0984 102a 1.0516 8.83
86a -5.9732 103a 1.1330 3.77
87a -5.8948 103a 1.1330 9.04
87a -5.8948 105a 1.2458 1.19
87a -5.8948 106a 1.3139 4.17
88a -5.6167 107a 1.3710 5.93

157 singlet∆E (eV): 6.44Osc. strength : 4.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.5845 95a 0.4622 1.04
82a -6.5845 96a 0.5711 4.01
83a -6.3771 97a 0.6392 1.48
85a -6.0984 101a 1.0098 16.22
85a -6.0984 102a 1.0516 11.62
85a -6.0984 103a 1.1330 1.39
86a -5.9732 101a 1.0098 2.8
86a -5.9732 102a 1.0516 3.32
86a -5.9732 103a 1.1330 6.3
86a -5.9732 104a 1.1444 2.46

158 singlet∆E (eV): 6.44Osc. strength : 4.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 94a 0.4311 1.76
81a -6.6096 95a 0.4622 16.86
86a -5.9732 103a 1.1330 3.53
87a -5.8948 103a 1.1330 5.11
88a -5.6167 106a 1.3139 1
89a -4.9191 110a 1.7611 1.58
89a -4.9191 113a 1.9603 9.4
89a -4.9191 114a 2.1598 1.51
89a -4.9191 115a 2.2151 2.22
89a -4.9191 116a 2.3247 3.06

159 singlet∆E (eV): 6.44Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 94a 0.4311 9.7
81a -6.6096 95a 0.4622 20.99
81a -6.6096 97a 0.6392 1.05
82a -6.5845 94a 0.4311 3.07
82a -6.5845 95a 0.4622 4.05
82a -6.5845 96a 0.5711 2.56
83a -6.3771 96a 0.5711 1.28
85a -6.0984 101a 1.0098 2.25
87a -5.8948 103a 1.1330 2.18
88a -5.6167 108a 1.6532 1.34

160 singlet∆E (eV): 6.45Osc. strength : 2.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 93a 0.1424 1.33
81a -6.6096 95a 0.4622 10.02
81a -6.6096 96a 0.5711 2.99
81a -6.6096 97a 0.6392 2.33
86a -5.9732 104a 1.1444 1.13
88a -5.6167 107a 1.3710 2.85
89a -4.9191 110a 1.7611 1.49
89a -4.9191 113a 1.9603 8.1
89a -4.9191 114a 2.1598 3.58
89a -4.9191 115a 2.2151 3.3

161 singlet∆E (eV): 6.46Osc. strength : 4.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 94a 0.4311 3.48
81a -6.6096 95a 0.4622 3.8
81a -6.6096 96a 0.5711 1.27
82a -6.5845 94a 0.4311 1.19
83a -6.3771 98a 0.8132 1.44
85a -6.0984 99a 0.8510 2.03
85a -6.0984 100a 0.8817 1.63
85a -6.0984 101a 1.0098 7.82
85a -6.0984 102a 1.0516 1.04
85a -6.0984 106a 1.3139 1.41

162 singlet∆E (eV): 6.46Osc. strength : 5.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 93a 0.1424 4.18
81a -6.6096 94a 0.4311 2.21
81a -6.6096 95a 0.4622 1.72
82a -6.5845 94a 0.4311 1.97
82a -6.5845 96a 0.5711 23.66
82a -6.5845 97a 0.6392 1.79
85a -6.0984 102a 1.0516 1.68
86a -5.9732 103a 1.1330 2
86a -5.9732 104a 1.1444 6.35
86a -5.9732 105a 1.2458 3.02

163 singlet∆E (eV): 6.48Osc. strength : 2.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 94a 0.4311 6.48
81a -6.6096 96a 0.5711 27.7
81a -6.6096 97a 0.6392 1.86
82a -6.5845 93a 0.1424 3.9
82a -6.5845 96a 0.5711 5.08
82a -6.5845 105a 1.2458 1.34
85a -6.0984 98a 0.8132 1.04
85a -6.0984 101a 1.0098 2.68
86a -5.9732 105a 1.2458 2.78
86a -5.9732 106a 1.3139 1.88

164 singlet∆E (eV): 6.48Osc. strength : 9.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 94a 0.4311 6.62
81a -6.6096 96a 0.5711 6.5
81a -6.6096 97a 0.6392 1.26
82a -6.5845 96a 0.5711 2.66
84a -6.3056 100a 0.8817 1.8
85a -6.0984 98a 0.8132 1.13
85a -6.0984 99a 0.8510 1.44
85a -6.0984 100a 0.8817 1.02
85a -6.0984 101a 1.0098 2.09
85a -6.0984 102a 1.0516 1.36

165 singlet∆E (eV): 6.50Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 96a 0.5711 1.41
82a -6.5845 95a 0.4622 1.22
82a -6.5845 96a 0.5711 2.81
83a -6.3771 97a 0.6392 1.81
83a -6.3771 99a 0.8510 1.71
85a -6.0984 100a 0.8817 1.76
85a -6.0984 104a 1.1444 1.89
86a -5.9732 102a 1.0516 1.47
86a -5.9732 103a 1.1330 3.16
86a -5.9732 104a 1.1444 20.68

166 singlet∆E (eV): 6.50Osc. strength : 4.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 95a 0.4622 2.08
82a -6.5845 96a 0.5711 2.95
86a -5.9732 103a 1.1330 1.36
86a -5.9732 104a 1.1444 6.02
86a -5.9732 105a 1.2458 1.32
87a -5.8948 104a 1.1444 1.29
87a -5.8948 107a 1.3710 1.49
88a -5.6167 108a 1.6532 1.07
89a -4.9191 108a 1.6532 1.77
89a -4.9191 109a 1.7151 1.49

167 singlet∆E (eV): 6.50Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 95a 0.4622 1
81a -6.6096 96a 0.5711 1.67
81a -6.6096 97a 0.6392 1.13
83a -6.3771 94a 0.4311 1.3
83a -6.3771 96a 0.5711 1.38
83a -6.3771 97a 0.6392 1.73
83a -6.3771 99a 0.8510 5.83
84a -6.3056 98a 0.8132 1.08
84a -6.3056 99a 0.8510 5.79
85a -6.0984 103a 1.1330 5.73

168 singlet∆E (eV): 6.51Osc. strength : 4.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 95a 0.4622 1.64
82a -6.5845 94a 0.4311 1.11
83a -6.3771 99a 0.8510 4.51
84a -6.3056 99a 0.8510 3.04
85a -6.0984 99a 0.8510 1.21
85a -6.0984 101a 1.0098 1.39
85a -6.0984 102a 1.0516 1.09
86a -5.9732 101a 1.0098 1.29
86a -5.9732 104a 1.1444 2.37
86a -5.9732 105a 1.2458 7.46

169 singlet∆E (eV): 6.52Osc. strength : 9.66E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.5845 95a 0.4622 1.66
83a -6.3771 97a 0.6392 2.56
83a -6.3771 98a 0.8132 1.36
83a -6.3771 99a 0.8510 1.37
83a -6.3771 102a 1.0516 2.65
84a -6.3056 98a 0.8132 3.27
84a -6.3056 99a 0.8510 4.31
84a -6.3056 100a 0.8817 3.36
84a -6.3056 102a 1.0516 1.28
85a -6.0984 103a 1.1330 14.98

170 singlet∆E (eV): 6.53Osc. strength : 2.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 94a 0.4311 1.56
81a -6.6096 96a 0.5711 1.18
83a -6.3771 96a 0.5711 4.95
83a -6.3771 97a 0.6392 7.85
83a -6.3771 98a 0.8132 9.01
83a -6.3771 102a 1.0516 5.32
84a -6.3056 97a 0.6392 2.33
84a -6.3056 98a 0.8132 3.33
84a -6.3056 100a 0.8817 4.1
84a -6.3056 101a 1.0098 3.48

171 singlet∆E (eV): 6.54Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.5845 96a 0.5711 1.98
83a -6.3771 99a 0.8510 1.4
84a -6.3056 99a 0.8510 2.38
84a -6.3056 100a 0.8817 5.56
85a -6.0984 103a 1.1330 1.45
85a -6.0984 105a 1.2458 1.4
86a -5.9732 104a 1.1444 1.17
87a -5.8948 106a 1.3139 13.44
88a -5.6167 107a 1.3710 1.84
88a -5.6167 110a 1.7611 1.95

172 singlet∆E (eV): 6.55Osc. strength : 2.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.5845 95a 0.4622 2.27
83a -6.3771 100a 0.8817 1.09
84a -6.3056 99a 0.8510 5.02
84a -6.3056 100a 0.8817 9.91
85a -6.0984 100a 0.8817 1.52
85a -6.0984 103a 1.1330 4.31
85a -6.0984 104a 1.1444 1.17
86a -5.9732 104a 1.1444 4.19
86a -5.9732 105a 1.2458 11.83
86a -5.9732 106a 1.3139 9.16

173 singlet∆E (eV): 6.55Osc. strength : 2.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.8948 106a 1.3139 2.48
89a -4.9191 113a 1.9603 6.1
89a -4.9191 115a 2.2151 1.98
89a -4.9191 117a 2.4163 3.2
89a -4.9191 118a 2.4981 1.17
89a -4.9191 120a 2.7226 1.19
90a -4.9135 112a 1.8903 3.21
90a -4.9135 113a 1.9603 22.59
90a -4.9135 114a 2.1598 2.84
90a -4.9135 115a 2.2151 8.88

174 singlet∆E (eV): 6.55Osc. strength : 2.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 95a 0.4622 1.12
82a -6.5845 96a 0.5711 1.27
83a -6.3771 96a 0.5711 2.97
83a -6.3771 97a 0.6392 1.07
83a -6.3771 98a 0.8132 8.34
83a -6.3771 100a 0.8817 1.38
83a -6.3771 101a 1.0098 1.6
83a -6.3771 102a 1.0516 3.19
84a -6.3056 97a 0.6392 2.24
84a -6.3056 98a 0.8132 2.99

175 singlet∆E (eV): 6.57Osc. strength : 4.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.5845 97a 0.6392 1.62
83a -6.3771 99a 0.8510 7.11
83a -6.3771 102a 1.0516 3.9
84a -6.3056 97a 0.6392 1.17
84a -6.3056 98a 0.8132 4.49
84a -6.3056 99a 0.8510 6.9
84a -6.3056 100a 0.8817 2.37
84a -6.3056 101a 1.0098 1.83
84a -6.3056 102a 1.0516 1.52
84a -6.3056 103a 1.1330 1.23

176 singlet∆E (eV): 6.58Osc. strength : 3.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.3771 99a 0.8510 3.35
83a -6.3771 100a 0.8817 1.77
83a -6.3771 102a 1.0516 1.56
84a -6.3056 99a 0.8510 1.26
84a -6.3056 100a 0.8817 6.91
84a -6.3056 101a 1.0098 1.51
84a -6.3056 102a 1.0516 1.1
85a -6.0984 103a 1.1330 1.1
85a -6.0984 104a 1.1444 8.04
86a -5.9732 103a 1.1330 1.03

177 singlet∆E (eV): 6.59Osc. strength : 5.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 97a 0.6392 1.66
82a -6.5845 97a 0.6392 7.09
83a -6.3771 98a 0.8132 10.27
83a -6.3771 99a 0.8510 2.12
83a -6.3771 101a 1.0098 3.62
84a -6.3056 97a 0.6392 1.6
84a -6.3056 98a 0.8132 9.01
84a -6.3056 99a 0.8510 6.69
84a -6.3056 100a 0.8817 1.11
84a -6.3056 101a 1.0098 7.81

178 singlet∆E (eV): 6.59Osc. strength : 5.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.3771 99a 0.8510 2.66
84a -6.3056 99a 0.8510 1.64
84a -6.3056 100a 0.8817 2.66
85a -6.0984 99a 0.8510 1.81
85a -6.0984 101a 1.0098 1.32
85a -6.0984 105a 1.2458 2.24
85a -6.0984 106a 1.3139 1
86a -5.9732 102a 1.0516 1.29
86a -5.9732 104a 1.1444 5.36
87a -5.8948 105a 1.2458 2.19

179 singlet∆E (eV): 6.60Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.5845 94a 0.4311 1.46
83a -6.3771 99a 0.8510 9.99
83a -6.3771 100a 0.8817 1.06
84a -6.3056 96a 0.5711 1.03
84a -6.3056 99a 0.8510 5.99
84a -6.3056 100a 0.8817 1.43
84a -6.3056 101a 1.0098 1.88
85a -6.0984 101a 1.0098 1.67
85a -6.0984 103a 1.1330 1.2
85a -6.0984 104a 1.1444 4

180 singlet∆E (eV): 6.60Osc. strength : 6.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.3771 99a 0.8510 2.26
85a -6.0984 103a 1.1330 1.39
85a -6.0984 104a 1.1444 1.98
85a -6.0984 105a 1.2458 4.31
86a -5.9732 106a 1.3139 1.24
89a -4.9191 114a 2.1598 8.17
89a -4.9191 115a 2.2151 3.94
90a -4.9135 111a 1.8648 1.49
90a -4.9135 114a 2.1598 30.48
90a -4.9135 115a 2.2151 18

181 singlet∆E (eV): 6.61Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 96a 0.5711 1.1
82a -6.5845 102a 1.0516 2.1
83a -6.3771 97a 0.6392 1.02
83a -6.3771 98a 0.8132 1.1
83a -6.3771 99a 0.8510 4.16
84a -6.3056 97a 0.6392 1.42
84a -6.3056 99a 0.8510 6.47
84a -6.3056 101a 1.0098 1.16
84a -6.3056 102a 1.0516 1.02
85a -6.0984 99a 0.8510 1.6

182 singlet∆E (eV): 6.62Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.3771 99a 0.8510 1.07
84a -6.3056 99a 0.8510 6.26
86a -5.9732 103a 1.1330 2
87a -5.8948 106a 1.3139 4.02
88a -5.6167 108a 1.6532 9.53
88a -5.6167 109a 1.7151 2.06
89a -4.9191 116a 2.3247 1.5
91a -4.8724 115a 2.2151 3.29
91a -4.8724 116a 2.3247 19.57
91a -4.8724 117a 2.4163 5.2

183 singlet∆E (eV): 6.62Osc. strength : 1.34E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 96a 0.5711 1.38
81a -6.6096 98a 0.8132 1.88
82a -6.5845 96a 0.5711 2.24
82a -6.5845 98a 0.8132 1.75
83a -6.3771 97a 0.6392 3.37
83a -6.3771 99a 0.8510 1.56
83a -6.3771 100a 0.8817 3.71
84a -6.3056 98a 0.8132 1.44
84a -6.3056 101a 1.0098 8.65
84a -6.3056 102a 1.0516 3.82

184 singlet∆E (eV): 6.64Osc. strength : 2.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 98a 0.8132 2.51
82a -6.5845 97a 0.6392 1.19
82a -6.5845 98a 0.8132 3.87
83a -6.3771 99a 0.8510 1
83a -6.3771 100a 0.8817 1.47
84a -6.3056 97a 0.6392 1.58
84a -6.3056 99a 0.8510 2.24
84a -6.3056 100a 0.8817 1.03
84a -6.3056 102a 1.0516 1.28
85a -6.0984 106a 1.3139 2.72

185 singlet∆E (eV): 6.64Osc. strength : 6.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.5845 102a 1.0516 1.4
83a -6.3771 97a 0.6392 1.29
83a -6.3771 99a 0.8510 2.33
83a -6.3771 100a 0.8817 4.91
83a -6.3771 101a 1.0098 3.54
84a -6.3056 97a 0.6392 1.03
84a -6.3056 98a 0.8132 1.06
84a -6.3056 99a 0.8510 1.87
84a -6.3056 100a 0.8817 3.8
84a -6.3056 101a 1.0098 1.72

186 singlet∆E (eV): 6.65Osc. strength : 6.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 98a 0.8132 1.33
82a -6.5845 97a 0.6392 4.46
82a -6.5845 98a 0.8132 5
82a -6.5845 102a 1.0516 1.4
83a -6.3771 100a 0.8817 3.82
83a -6.3771 102a 1.0516 1.6
84a -6.3056 99a 0.8510 1.27
84a -6.3056 100a 0.8817 1.04
84a -6.3056 102a 1.0516 1.81
85a -6.0984 102a 1.0516 1.1

187 singlet∆E (eV): 6.66Osc. strength : 2.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 98a 0.8132 4.32
81a -6.6096 102a 1.0516 1.37
82a -6.5845 97a 0.6392 2.98
82a -6.5845 98a 0.8132 10.8
82a -6.5845 102a 1.0516 4.15
83a -6.3771 100a 0.8817 3.38
84a -6.3056 97a 0.6392 1.01
84a -6.3056 99a 0.8510 1.25
84a -6.3056 104a 1.1444 1.51
85a -6.0984 103a 1.1330 4.52

188 singlet∆E (eV): 6.66Osc. strength : 7.45E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 98a 0.8132 1.14
82a -6.5845 98a 0.8132 1.68
84a -6.3056 100a 0.8817 2.17
88a -5.6167 108a 1.6532 3.73
88a -5.6167 109a 1.7151 1.04
89a -4.9191 112a 1.8903 2.53
89a -4.9191 114a 2.1598 2.52
89a -4.9191 115a 2.2151 24.99
89a -4.9191 116a 2.3247 7.67
89a -4.9191 117a 2.4163 3.23

189 singlet∆E (eV): 6.68Osc. strength : 5.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.5845 98a 0.8132 1.27
83a -6.3771 97a 0.6392 2.32
83a -6.3771 100a 0.8817 12.25
83a -6.3771 101a 1.0098 2.78
84a -6.3056 98a 0.8132 1.38
84a -6.3056 100a 0.8817 5.06
84a -6.3056 101a 1.0098 2.12
84a -6.3056 104a 1.1444 1.88
85a -6.0984 106a 1.3139 10.46
85a -6.0984 107a 1.3710 2.44

190 singlet∆E (eV): 6.68Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.5845 97a 0.6392 1.41
83a -6.3771 100a 0.8817 9.05
83a -6.3771 101a 1.0098 2.95
84a -6.3056 97a 0.6392 1.2
84a -6.3056 102a 1.0516 1.65
85a -6.0984 102a 1.0516 1.42
85a -6.0984 103a 1.1330 3.72
85a -6.0984 105a 1.2458 9.18
86a -5.9732 100a 0.8817 1
86a -5.9732 107a 1.3710 7.29

191 singlet∆E (eV): 6.69Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -7.3956 93a 0.1424 1
81a -6.6096 98a 0.8132 1.91
81a -6.6096 101a 1.0098 1.68
82a -6.5845 97a 0.6392 2.39
83a -6.3771 96a 0.5711 1.03
83a -6.3771 102a 1.0516 1.14
84a -6.3056 100a 0.8817 4.45
84a -6.3056 102a 1.0516 6
84a -6.3056 104a 1.1444 1.2
85a -6.0984 101a 1.0098 1.22

192 singlet∆E (eV): 6.70Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.5845 98a 0.8132 3.13
83a -6.3771 99a 0.8510 5.35
84a -6.3056 100a 0.8817 2.62
84a -6.3056 101a 1.0098 1.28
85a -6.0984 100a 0.8817 1.2
85a -6.0984 102a 1.0516 2.23
85a -6.0984 104a 1.1444 9.63
85a -6.0984 106a 1.3139 4.26
86a -5.9732 104a 1.1444 1.77
87a -5.8948 106a 1.3139 3.46

193 singlet∆E (eV): 6.71Osc. strength : 7.66E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.3771 95a 0.4622 4.75
83a -6.3771 98a 0.8132 3.02
83a -6.3771 100a 0.8817 5.8
83a -6.3771 101a 1.0098 19.99
83a -6.3771 102a 1.0516 2.02
83a -6.3771 104a 1.1444 2.34
84a -6.3056 95a 0.4622 1.41
84a -6.3056 98a 0.8132 3.75
84a -6.3056 101a 1.0098 15.95
84a -6.3056 104a 1.1444 3.49

194 singlet∆E (eV): 6.71Osc. strength : 3.78E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 98a 0.8132 2.07
81a -6.6096 101a 1.0098 1.79
82a -6.5845 98a 0.8132 1.56
83a -6.3771 100a 0.8817 3.72
85a -6.0984 106a 1.3139 1.26
86a -5.9732 107a 1.3710 1.01
89a -4.9191 114a 2.1598 1.01
89a -4.9191 115a 2.2151 5.45
89a -4.9191 118a 2.4981 3.38
90a -4.9135 110a 1.7611 1.09

195 singlet∆E (eV): 6.72Osc. strength : 4.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.6096 97a 0.6392 2.57
81a -6.6096 98a 0.8132 5.82
81a -6.6096 101a 1.0098 6.31
81a -6.6096 102a 1.0516 1.8
82a -6.5845 98a 0.8132 4.15
83a -6.3771 101a 1.0098 1.87
84a -6.3056 101a 1.0098 3.58
84a -6.3056 104a 1.1444 1.14
85a -6.0984 105a 1.2458 2.2
86a -5.9732 105a 1.2458 1.7

196 singlet∆E (eV): 6.72Osc. strength : 6.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -7.5256 97a 0.6392 1.39
81a -6.6096 97a 0.6392 3.04
81a -6.6096 98a 0.8132 8.64
81a -6.6096 99a 0.8510 1.07
81a -6.6096 100a 0.8817 1.37
81a -6.6096 101a 1.0098 8.49
82a -6.5845 97a 0.6392 2.55
82a -6.5845 98a 0.8132 3.1
82a -6.5845 99a 0.8510 2.68
82a -6.5845 102a 1.0516 2.18

197 singlet∆E (eV): 6.74Osc. strength : 3.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -7.3956 93a 0.1424 3.05
81a -6.6096 97a 0.6392 2.23
81a -6.6096 98a 0.8132 3.7
81a -6.6096 99a 0.8510 1.76
81a -6.6096 102a 1.0516 2.1
82a -6.5845 98a 0.8132 6.23
82a -6.5845 99a 0.8510 5.91
82a -6.5845 101a 1.0098 4.3
83a -6.3771 98a 0.8132 2.03
83a -6.3771 101a 1.0098 7.23

198 singlet∆E (eV): 6.75Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.5845 97a 0.6392 1.49
82a -6.5845 99a 0.8510 1.15
83a -6.3771 99a 0.8510 1.99
83a -6.3771 100a 0.8817 5.16
83a -6.3771 104a 1.1444 1.94
84a -6.3056 104a 1.1444 1.52
85a -6.0984 100a 0.8817 1.28
85a -6.0984 104a 1.1444 6.87
85a -6.0984 105a 1.2458 2.58
85a -6.0984 107a 1.3710 2.1

199 singlet∆E (eV): 6.76Osc. strength : 7.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -7.3956 93a 0.1424 2.59
81a -6.6096 97a 0.6392 1.55
81a -6.6096 99a 0.8510 3.04
82a -6.5845 97a 0.6392 6.32
82a -6.5845 99a 0.8510 12.44
82a -6.5845 100a 0.8817 3.45
82a -6.5845 101a 1.0098 2.86
82a -6.5845 102a 1.0516 2.11
83a -6.3771 98a 0.8132 1.47
83a -6.3771 101a 1.0098 2.27

200 singlet∆E (eV): 6.78Osc. strength : 3.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.0984 107a 1.3710 2.05
86a -5.9732 107a 1.3710 1.31
86a -5.9732 108a 1.6532 2.62
88a -5.6167 108a 1.6532 2.53
88a -5.6167 109a 1.7151 38.24
90a -4.9135 116a 2.3247 1.34
91a -4.8724 116a 2.3247 4.16
91a -4.8724 117a 2.4163 6.79
92a -4.5354 121a 2.7705 1.02
92a -4.5354 122a 2.8580 18.15

Final results

Total Energy -1778.55777951 Eh
Final Single Point Energy -1778.47171631
CPCM Dielectric -0.91534505 Eh
Nuclear Repulsion 2241.03304714 Eh

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