GENERAL INFO

Title: /Principal_dataset/3o 3o-f_methanol__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328572
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C13H18N6O2S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 C16 1.667453
S2 C14 1.667120
N3 H24 1.022386
N3 H23 1.008079
N3 C17 1.329475
N4 C11 1.332152
N4 H26 1.008353
N4 H25 1.018235
O5 C20 1.243708
O6 C10 1.243419
C7 C8 1.539638
C7 H29 1.091277
C7 C9 1.513697
C7 C19 1.510390
C8 H30 1.090254
C8 H32 1.094618
C8 C31 1.533695
C9 C11 1.387444
C9 C10 1.410920
C10 N12 1.393857
C11 N13 1.370878
N12 H28 1.011977
N12 C14 1.343222
N13 H22 1.012103
N13 C14 1.350974
N15 H21 1.012662
N15 C17 1.372959
N15 C16 1.350527
C16 N18 1.344713
C17 C19 1.384231
N18 C20 1.391448
N18 H27 1.012039
C19 C20 1.412325
C31 H35 1.097615
C31 C34 1.522304
C31 C33 1.523030
C33 H38 1.093950
C33 H36 1.092756
C33 H37 1.094388
C34 H39 1.094407
C34 H41 1.093876
C34 H40 1.094507

Solvation input

CPCM Dielectric -0.06323190Eh

Parameters:
Epsilon 32.6130
Refrac 1.3288
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 -1780.49669816 Eh
Nuclear Repulsion 2341.51313149 Eh
Electronic Energy -4122.00982965 Eh
One Electron Energy -7094.21911014 Eh
Two Electron Energy 2972.20928049 Eh
Potential Energy -3554.34304969 Eh
Kinetic Energy 1773.84635154 Eh
Virial Ratio 2.00374911

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.43919 12.48914 0.04995
y 13.69876 -13.45811 0.24065
z 18.15266 -17.82882 0.32384
μ [Debye] 1.03336

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 -65.432976 0.00 0 0.0000
1 singlet -65.280775 4.14 33404 299.369 7.26E-04 8.28E-02 1.70E-02 1.79E-03 8.46E-02
2 singlet -65.280540 4.15 33456 298.907 2.40E-04 4.41E-02 2.02E-02 2.39E-03 4.86E-02
3 singlet -65.277057 4.24 34220 292.230 4.67E-01 -2.02 -5.04E-01 -3.69E-01 2.12
4 singlet -65.266973 4.52 36433 274.478 2.30E-02 -5.80E-02 3.04E-01 3.35E-01 4.56E-01
5 singlet -65.264060 4.60 37072 269.745 3.66E-02 -6.04E-02 3.71E-01 4.29E-01 5.70E-01
6 singlet -65.257919 4.76 38420 260.282 1.16E-01 -3.46E-01 -7.79E-01 5.19E-01 9.98E-01
7 singlet -65.256139 4.81 38811 257.662 1.82E-01 5.33E-01 -6.59E-01 -9.07E-01 1.24
8 singlet -65.253100 4.89 39478 253.308 1.50E-01 9.56E-01 -2.68E-01 5.14E-01 1.11
9 singlet -65.250573 4.96 40033 249.799 1.31E-01 -9.49E-01 -4.18E-01 7.33E-02 1.04
10 singlet -65.246925 5.06 40833 244.902 1.22E-03 -8.88E-02 -4.41E-02 -4.55E-03 9.92E-02
11 singlet -65.245889 5.09 41061 243.545 2.92E-03 1.32E-01 6.75E-02 3.56E-02 1.53E-01
12 singlet -65.245110 5.11 41231 242.536 7.78E-03 2.47E-01 -2.38E-02 2.01E-02 2.49E-01
13 singlet -65.244312 5.13 41407 241.510 8.93E-04 -5.03E-02 4.22E-02 5.27E-02 8.42E-02
14 singlet -65.238357 5.30 42714 234.120 9.27E-03 -2.34E-01 -5.50E-02 1.15E-01 2.67E-01
15 singlet -65.238131 5.30 42763 233.848 1.26E-03 -1.40E-02 -9.74E-02 -6.93E-03 9.87E-02
16 singlet -65.236944 5.33 43024 232.432 2.08E-02 -7.67E-02 2.63E-01 2.90E-01 3.99E-01
17 singlet -65.235074 5.39 43434 230.236 3.93E-01 1.58 6.13E-01 3.30E-01 1.72
18 singlet -65.231198 5.49 44285 225.813 1.07E-01 -4.85E-01 4.44E-01 6.05E-01 8.94E-01
19 singlet -65.227233 5.60 45155 221.461 4.33E-03 4.80E-02 5.68E-03 1.71E-01 1.77E-01
20 singlet -65.226480 5.62 45320 220.653 2.43E-02 -1.09E-01 3.44E-01 -2.14E-01 4.20E-01
21 singlet -65.226304 5.62 45359 220.466 6.04E-02 2.07E-02 4.71E-01 -4.64E-01 6.62E-01
22 singlet -65.225437 5.65 45549 219.545 3.89E-02 9.16E-02 4.22E-01 -3.07E-01 5.30E-01
23 singlet -65.225122 5.66 45618 219.212 3.69E-03 -1.12E-01 9.23E-02 7.34E-02 1.63E-01
24 singlet -65.224002 5.69 45864 218.037 8.64E-03 2.32E-01 -1.55E-02 8.91E-02 2.49E-01
25 singlet -65.223527 5.70 45968 217.543 2.55E-03 -5.46E-02 -5.27E-02 1.12E-01 1.35E-01
26 singlet -65.222782 5.72 46132 216.772 4.39E-03 1.34E-01 -1.06E-02 1.14E-01 1.77E-01
27 singlet -65.221327 5.76 46451 215.281 2.94E-02 6.49E-02 2.49E-01 3.76E-01 4.56E-01
28 singlet -65.220127 5.79 46715 214.067 4.25E-02 4.81E-01 1.80E-01 -1.89E-01 5.47E-01
29 singlet -65.218379 5.84 47098 212.324 2.08E-03 -1.10E-02 1.05E-01 -5.80E-02 1.20E-01
30 singlet -65.218188 5.84 47140 212.135 7.16E-03 7.79E-02 -1.88E-01 9.16E-02 2.23E-01
31 singlet -65.215910 5.91 47640 209.909 7.47E-03 -2.94E-02 1.89E-01 -1.22E-01 2.27E-01
32 singlet -65.215353 5.92 47763 209.371 2.24E-01 -2.93E-01 8.82E-01 -8.24E-01 1.24
33 singlet -65.213132 5.98 48250 207.257 2.68E-03 5.49E-02 1.04E-01 -6.57E-02 1.35E-01
34 singlet -65.212511 6.00 48386 206.672 3.54E-02 -5.89E-02 -3.47E-01 3.41E-01 4.90E-01
35 singlet -65.211046 6.04 48708 205.308 1.35E-02 1.20E-01 -1.08E-01 -2.54E-01 3.02E-01
36 singlet -65.210188 6.06 48896 204.518 1.60E-03 3.39E-02 7.78E-02 -5.98E-02 1.03E-01
37 singlet -65.209289 6.09 49093 203.696 2.22E-02 4.20E-02 -3.80E-01 5.24E-02 3.86E-01
38 singlet -65.208226 6.12 49327 202.733 1.80E-02 1.95E-01 -1.71E-01 -2.29E-01 3.46E-01
39 singlet -65.207075 6.15 49579 201.699 2.69E-03 -3.61E-02 -1.21E-01 -4.20E-02 1.33E-01
40 singlet -65.206054 6.17 49803 200.792 2.53E-02 -4.22E-02 2.07E-01 3.49E-01 4.09E-01
41 singlet -65.204962 6.20 50043 199.830 9.83E-03 -1.36E-01 -2.70E-02 -2.12E-01 2.54E-01
42 singlet -65.204900 6.21 50057 199.776 5.54E-03 -4.09E-02 -1.78E-01 -5.29E-02 1.90E-01
43 singlet -65.204601 6.21 50122 199.514 9.30E-03 2.33E-01 -4.42E-02 6.67E-02 2.47E-01
44 singlet -65.204479 6.22 50149 199.408 1.55E-02 -2.87E-02 -2.32E-01 2.17E-01 3.19E-01
45 singlet -65.203696 6.24 50321 198.727 4.14E-03 -5.11E-02 -1.46E-01 -5.62E-02 1.64E-01
46 singlet -65.203078 6.26 50457 198.192 1.60E-02 2.97E-01 -8.43E-02 -9.59E-02 3.23E-01
47 singlet -65.201756 6.29 50747 197.059 1.29E-02 8.08E-02 1.95E-01 1.98E-01 2.90E-01
48 singlet -65.201292 6.30 50849 196.664 3.67E-03 -9.28E-02 1.14E-01 4.65E-02 1.54E-01
49 singlet -65.200903 6.31 50934 196.335 4.49E-03 -4.92E-02 4.76E-02 -1.56E-01 1.70E-01
50 singlet -65.199998 6.34 51133 195.572 5.54E-03 1.47E-01 5.33E-02 1.05E-01 1.88E-01
51 singlet -65.199585 6.35 51223 195.226 3.27E-03 -7.92E-02 9.42E-02 7.65E-02 1.44E-01
52 singlet -65.198078 6.39 51554 193.974 5.19E-03 -3.24E-02 1.21E-01 -1.32E-01 1.82E-01
53 singlet -65.197652 6.40 51647 193.623 1.31E-04 1.25E-02 1.79E-02 1.89E-02 2.89E-02
54 singlet -65.197184 6.42 51750 193.238 1.10E-02 6.72E-02 1.21E-02 -2.56E-01 2.65E-01
55 singlet -65.196199 6.44 51966 192.435 1.95E-02 -3.08E-01 9.97E-02 -1.38E-01 3.52E-01
56 singlet -65.195450 6.46 52131 191.828 8.37E-04 5.81E-02 3.02E-02 -3.14E-02 7.27E-02
57 singlet -65.194477 6.49 52344 191.045 3.44E-04 1.18E-02 -3.56E-02 2.74E-02 4.65E-02
58 singlet -65.194217 6.50 52401 190.837 5.06E-03 -8.32E-02 -6.88E-02 1.41E-01 1.78E-01
59 singlet -65.193704 6.51 52514 190.428 5.52E-03 1.39E-02 -1.82E-01 3.15E-02 1.86E-01
60 singlet -65.191241 6.58 53054 188.488 1.04E-02 -8.38E-02 -3.69E-02 2.37E-01 2.54E-01
61 singlet -65.189541 6.62 53428 187.171 2.55E-02 2.78E-03 3.16E-01 -2.38E-01 3.96E-01
62 singlet -65.189028 6.64 53540 186.778 1.72E-01 1.89E-01 9.28E-01 -3.99E-01 1.02
63 singlet -65.188678 6.65 53617 186.510 1.59E-01 -3.61E-01 -6.22E-01 6.80E-01 9.90E-01
64 singlet -65.187465 6.68 53883 185.589 1.86E-02 9.33E-02 3.22E-01 -3.98E-02 3.37E-01
65 singlet -65.186564 6.71 54081 184.910 1.60E-02 2.10E-01 2.31E-01 -1.70E-04 3.12E-01
66 singlet -65.185953 6.72 54215 184.453 1.19E-02 -2.19E-01 -5.01E-02 -1.47E-01 2.68E-01
67 singlet -65.185299 6.74 54359 183.966 1.07E-01 2.45E-01 5.73E-01 -5.13E-01 8.07E-01
68 singlet -65.185042 6.75 54415 183.775 3.15E-02 1.52E-01 3.96E-01 -1.01E-01 4.37E-01
69 singlet -65.184767 6.75 54475 183.571 1.52E-02 -1.00E-02 -3.09E-02 -3.01E-01 3.03E-01
70 singlet -65.184485 6.76 54537 183.363 1.06E-01 3.77E-01 -5.51E-01 4.39E-01 7.99E-01
71 singlet -65.183970 6.78 54650 182.984 2.40E-02 -4.65E-02 -2.95E-01 2.36E-01 3.80E-01
72 singlet -65.183252 6.80 54808 182.458 5.22E-02 1.36E-01 -3.12E-01 4.44E-01 5.60E-01
73 singlet -65.183114 6.80 54838 182.357 3.72E-02 -4.45E-01 -1.57E-01 1.14E-02 4.72E-01
74 singlet -65.182932 6.80 54878 182.224 6.70E-02 -2.75E-01 -4.30E-01 3.76E-01 6.34E-01
75 singlet -65.182420 6.82 54990 181.852 2.11E-02 -1.49E-01 -3.18E-01 5.40E-02 3.55E-01
76 singlet -65.182019 6.83 55078 181.561 1.82E-02 5.77E-02 -2.44E-01 2.14E-01 3.30E-01
77 singlet -65.181681 6.84 55153 181.317 8.20E-02 8.60E-03 5.91E-01 -3.74E-01 6.99E-01
78 singlet -65.181453 6.84 55203 181.153 2.66E-03 1.96E-03 1.98E-02 -1.24E-01 1.26E-01
79 singlet -65.181162 6.85 55266 180.943 2.80E-02 4.91E-02 3.30E-01 -2.34E-01 4.08E-01
80 singlet -65.180050 6.88 55511 180.148 3.56E-02 -4.23E-02 -2.54E-01 3.80E-01 4.59E-01
81 singlet -65.179461 6.90 55640 179.729 4.03E-02 -3.70E-01 1.77E-01 -2.64E-01 4.88E-01
82 singlet -65.179259 6.90 55684 179.586 1.81E-01 -1.62E-01 6.85E-01 -7.59E-01 1.03
83 singlet -65.179141 6.91 55710 179.503 6.73E-03 1.85E-01 4.97E-02 -5.46E-02 1.99E-01
84 singlet -65.178570 6.92 55835 179.100 4.72E-02 -2.24E-01 2.60E-01 -4.01E-01 5.28E-01
85 singlet -65.178222 6.93 55912 178.855 1.47E-02 -2.82E-01 -6.49E-03 8.11E-02 2.94E-01
86 singlet -65.177226 6.96 56130 178.159 1.73E-02 1.90E-01 -5.53E-03 2.55E-01 3.18E-01
87 singlet -65.176911 6.97 56199 177.940 3.43E-02 1.31E-01 -1.93E-01 3.82E-01 4.48E-01
88 singlet -65.176475 6.98 56295 177.637 1.47E-03 4.77E-02 4.22E-02 -6.74E-02 9.28E-02
89 singlet -65.176298 6.98 56334 177.515 1.18E-02 -1.21E-01 2.32E-01 2.42E-02 2.63E-01
90 singlet -65.175730 7.00 56459 177.123 3.24E-03 8.65E-02 -3.72E-02 1.00E-01 1.37E-01
91 singlet -65.175500 7.01 56509 176.964 6.52E-03 -2.70E-02 1.50E-01 1.20E-01 1.94E-01
92 singlet -65.174235 7.04 56787 176.099 2.29E-02 1.38E-01 -2.80E-01 -1.88E-01 3.64E-01
93 singlet -65.174021 7.05 56834 175.954 2.04E-02 4.96E-02 3.40E-01 -3.75E-03 3.43E-01
94 singlet -65.173613 7.06 56923 175.677 3.30E-02 2.13E-01 -3.50E-01 -1.50E-01 4.37E-01
95 singlet -65.172805 7.08 57101 175.131 1.61E-02 -2.34E-01 -1.69E-01 -9.63E-02 3.04E-01
96 singlet -65.172098 7.10 57256 174.656 7.92E-03 -1.15E-01 -3.56E-02 1.76E-01 2.13E-01
97 singlet -65.171108 7.13 57473 173.996 2.43E-03 9.61E-02 1.64E-02 6.63E-02 1.18E-01
98 singlet -65.170515 7.14 57603 173.603 1.53E-02 -8.56E-02 -1.08E-02 2.83E-01 2.96E-01
99 singlet -65.170411 7.14 57626 173.534 1.11E-03 -1.45E-02 -4.53E-02 -6.38E-02 7.96E-02
100 singlet -65.170152 7.15 57683 173.363 2.59E-04 7.34E-03 3.70E-02 -7.04E-03 3.84E-02
101 singlet -65.170066 7.15 57702 173.307 5.72E-02 2.40E-02 4.48E-01 -3.53E-01 5.71E-01
102 singlet -65.169101 7.18 57914 172.673 1.53E-02 8.59E-02 1.89E-01 2.09E-01 2.95E-01
103 singlet -65.168992 7.18 57937 172.602 6.36E-04 -2.36E-02 -3.37E-02 4.37E-02 6.01E-02
104 singlet -65.168480 7.20 58050 172.268 8.79E-02 6.75E-01 1.45E-01 -1.44E-01 7.06E-01
105 singlet -65.168220 7.20 58107 172.099 5.07E-02 2.89E-02 3.74E-01 -3.82E-01 5.36E-01
106 singlet -65.167381 7.23 58291 171.554 9.39E-04 -5.47E-02 3.45E-02 -3.33E-02 7.28E-02
107 singlet -65.166842 7.24 58409 171.207 8.49E-03 1.36E-01 -1.37E-01 -1.02E-01 2.18E-01
108 singlet -65.166627 7.25 58456 171.069 3.24E-02 9.98E-02 3.43E-01 -2.33E-01 4.27E-01
109 singlet -65.166350 7.26 58517 170.892 3.36E-02 2.33E-01 -2.04E-01 3.04E-01 4.35E-01
110 singlet -65.166096 7.26 58573 170.728 2.69E-03 4.34E-02 7.47E-02 8.74E-02 1.22E-01
111 singlet -65.165461 7.28 58713 170.323 4.98E-03 1.23E-01 1.11E-01 1.90E-02 1.67E-01
112 singlet -65.165256 7.28 58757 170.193 3.12E-02 3.53E-01 1.16E-01 1.90E-01 4.18E-01
113 singlet -65.164988 7.29 58816 170.023 1.36E-02 1.44E-01 1.31E-01 1.95E-01 2.76E-01
114 singlet -65.164811 7.30 58855 169.911 3.79E-02 -4.56E-01 5.45E-02 -3.37E-02 4.60E-01
115 singlet -65.164565 7.30 58909 169.755 4.25E-03 2.92E-02 1.43E-01 -4.79E-02 1.54E-01
116 singlet -65.164357 7.31 58955 169.623 3.08E-03 9.37E-02 3.96E-02 8.29E-02 1.31E-01
117 singlet -65.164177 7.31 58994 169.510 8.09E-03 -2.05E-01 6.89E-04 -5.32E-02 2.12E-01
118 singlet -65.163545 7.33 59133 169.112 1.70E-03 6.36E-03 -1.15E-02 9.66E-02 9.75E-02
119 singlet -65.163140 7.34 59222 168.858 8.48E-03 -1.62E-01 -1.38E-01 -4.04E-02 2.17E-01
120 singlet -65.162602 7.36 59340 168.523 1.00E-03 -5.23E-02 -4.42E-02 2.92E-02 7.45E-02
121 singlet -65.162045 7.37 59462 168.176 5.68E-03 1.19E-01 9.23E-02 9.23E-02 1.77E-01
122 singlet -65.161969 7.37 59479 168.129 1.28E-03 -7.77E-02 5.59E-03 -3.18E-02 8.42E-02
123 singlet -65.161596 7.38 59561 167.898 1.77E-02 2.48E-01 1.76E-01 -7.18E-02 3.12E-01
124 singlet -65.161144 7.40 59660 167.618 1.58E-02 1.85E-01 -1.69E-01 1.56E-01 2.96E-01
125 singlet -65.161006 7.40 59690 167.534 6.80E-03 -1.34E-01 4.58E-02 1.32E-01 1.93E-01
126 singlet -65.160859 7.40 59723 167.443 1.19E-03 1.36E-02 4.88E-02 -6.33E-02 8.11E-02
127 singlet -65.160781 7.41 59740 167.395 3.68E-03 1.04E-01 9.09E-02 3.37E-02 1.42E-01
128 singlet -65.159996 7.43 59912 166.913 5.98E-03 4.35E-02 9.22E-02 -1.49E-01 1.81E-01
129 singlet -65.159139 7.45 60100 166.391 1.15E-03 1.04E-02 7.89E-02 -1.77E-03 7.96E-02
130 singlet -65.158789 7.46 60177 166.179 7.33E-03 -7.76E-02 1.52E-01 -1.04E-01 2.00E-01
131 singlet -65.158585 7.47 60221 166.056 4.46E-03 -1.18E-01 6.99E-02 -7.43E-02 1.56E-01
132 singlet -65.157976 7.48 60355 165.687 9.60E-03 8.20E-02 1.05E-01 1.85E-01 2.28E-01
133 singlet -65.157788 7.49 60397 165.574 3.62E-03 -5.69E-02 -8.36E-02 -9.76E-02 1.40E-01
134 singlet -65.157075 7.51 60553 165.146 5.50E-03 -1.60E-01 6.32E-03 -6.42E-02 1.72E-01
135 singlet -65.156953 7.51 60580 165.073 9.93E-03 -1.62E-01 -1.55E-01 5.71E-02 2.32E-01
136 singlet -65.156416 7.53 60698 164.753 2.53E-03 -9.54E-02 -2.72E-02 -6.24E-02 1.17E-01
137 singlet -65.155823 7.54 60828 164.400 1.02E-02 -1.57E-01 -1.66E-01 -5.52E-02 2.35E-01
138 singlet -65.155643 7.55 60867 164.294 1.46E-02 -2.75E-01 5.63E-02 -1.35E-02 2.81E-01
139 singlet -65.155227 7.56 60958 164.048 4.51E-03 -1.36E-01 -2.73E-02 7.13E-02 1.56E-01
140 singlet -65.154891 7.57 61032 163.849 8.31E-03 -1.68E-01 -6.38E-02 -1.11E-01 2.11E-01
141 singlet -65.154730 7.57 61068 163.755 4.01E-03 7.16E-02 -8.98E-02 -9.18E-02 1.47E-01
142 singlet -65.154369 7.58 61147 163.542 4.88E-03 -8.66E-02 -9.38E-02 -9.99E-02 1.62E-01
143 singlet -65.153776 7.60 61277 163.195 5.17E-03 1.51E-01 -2.25E-02 -6.67E-02 1.66E-01
144 singlet -65.153724 7.60 61288 163.165 3.34E-03 -1.22E-01 1.82E-02 5.13E-02 1.34E-01
145 singlet -65.153485 7.61 61341 163.025 7.21E-03 -6.13E-02 1.43E-01 -1.20E-01 1.96E-01
146 singlet -65.153198 7.61 61404 162.858 4.86E-03 1.39E-01 -6.76E-02 -4.47E-02 1.61E-01
147 singlet -65.152826 7.62 61485 162.642 6.79E-03 -6.38E-02 1.79E-01 -8.60E-03 1.90E-01
148 singlet -65.152177 7.64 61628 162.266 1.87E-03 2.08E-02 8.12E-02 -5.43E-02 9.99E-02
149 singlet -65.151808 7.65 61709 162.053 7.30E-03 -1.25E-01 -1.40E-01 -5.93E-02 1.97E-01
150 singlet -65.150862 7.68 61917 161.509 1.66E-02 -1.98E-01 -2.18E-01 3.87E-02 2.97E-01
151 singlet -65.150572 7.68 61980 161.344 7.54E-03 1.38E-01 6.20E-02 1.30E-01 2.00E-01
152 singlet -65.149915 7.70 62124 160.969 9.64E-03 -1.88E-01 -1.24E-01 -3.20E-04 2.26E-01
153 singlet -65.149074 7.73 62309 160.492 1.37E-03 -4.55E-02 3.39E-02 6.37E-02 8.53E-02
154 singlet -65.148871 7.73 62354 160.377 1.02E-02 1.94E-01 3.16E-03 -1.27E-01 2.33E-01
155 singlet -65.148417 7.74 62453 160.122 3.20E-03 1.26E-01 -8.40E-04 3.03E-02 1.30E-01
156 singlet -65.148314 7.75 62476 160.064 1.38E-03 6.69E-02 1.96E-02 -4.91E-02 8.53E-02
157 singlet -65.147978 7.76 62550 159.875 7.85E-04 -5.92E-02 1.76E-02 -1.78E-02 6.43E-02
158 singlet -65.147884 7.76 62570 159.822 2.12E-04 6.66E-03 -1.22E-02 -3.03E-02 3.34E-02
159 singlet -65.147628 7.76 62626 159.679 1.84E-03 -2.31E-02 -1.08E-02 9.49E-02 9.83E-02
160 singlet -65.147179 7.78 62725 159.428 1.07E-02 -3.20E-02 -1.50E-01 1.80E-01 2.37E-01
161 singlet -65.146941 7.78 62777 159.295 5.58E-03 -9.74E-02 1.26E-01 -6.09E-02 1.71E-01
162 singlet -65.146705 7.79 62829 159.164 1.41E-03 2.15E-02 -4.02E-03 -8.32E-02 8.61E-02
163 singlet -65.146479 7.80 62879 159.038 1.48E-03 -2.23E-03 8.55E-02 -2.12E-02 8.82E-02
164 singlet -65.145832 7.81 63020 158.680 5.77E-03 5.31E-02 -9.67E-02 -1.34E-01 1.73E-01
165 singlet -65.145273 7.83 63143 158.372 1.78E-03 -4.10E-03 -9.43E-02 -2.00E-02 9.65E-02
166 singlet -65.145031 7.84 63196 158.239 3.56E-03 -1.20E-02 1.07E-01 8.26E-02 1.36E-01
167 singlet -65.144756 7.84 63257 158.088 6.18E-05 -8.94E-03 3.40E-03 -1.51E-02 1.78E-02
168 singlet -65.144499 7.85 63313 157.947 4.63E-03 -7.00E-02 -1.38E-01 -8.38E-03 1.55E-01
169 singlet -65.143346 7.88 63566 157.318 6.82E-03 8.90E-02 1.31E-01 -1.01E-01 1.88E-01
170 singlet -65.143238 7.88 63590 157.259 4.56E-03 -1.28E-01 6.55E-02 -5.24E-02 1.53E-01
171 singlet -65.142426 7.91 63768 156.820 5.23E-04 9.20E-04 2.72E-02 -4.42E-02 5.19E-02
172 singlet -65.141989 7.92 63864 156.585 4.03E-03 6.50E-02 1.10E-01 6.56E-02 1.44E-01
173 singlet -65.141713 7.93 63925 156.436 4.24E-03 -9.28E-02 1.93E-02 1.13E-01 1.47E-01
174 singlet -65.141316 7.94 64012 156.223 3.61E-03 1.13E-01 -6.95E-02 2.72E-02 1.36E-01
175 singlet -65.140518 7.96 64187 155.797 4.36E-03 1.13E-01 5.67E-02 7.95E-02 1.49E-01
176 singlet -65.140225 7.97 64251 155.641 2.22E-02 -2.15E-01 -2.39E-01 1.01E-01 3.37E-01
177 singlet -65.139785 7.98 64348 155.408 1.49E-03 -2.52E-02 7.58E-02 3.52E-02 8.74E-02
178 singlet -65.139549 7.98 64399 155.282 1.32E-02 1.45E-01 -1.41E-01 -1.63E-01 2.60E-01
179 singlet -65.139229 7.99 64470 155.113 6.23E-02 -5.50E-01 6.29E-02 1.08E-01 5.64E-01
180 singlet -65.138977 8.00 64525 154.980 1.95E-02 -2.92E-01 9.41E-02 7.39E-02 3.15E-01
181 singlet -65.138772 8.01 64570 154.872 5.85E-03 9.81E-02 1.05E-01 9.59E-02 1.72E-01
182 singlet -65.138178 8.02 64700 154.560 9.96E-03 1.92E-01 -1.71E-02 1.15E-01 2.25E-01
183 singlet -65.137709 8.03 64803 154.315 3.32E-03 -3.56E-02 2.02E-03 1.24E-01 1.29E-01
184 singlet -65.137381 8.04 64875 154.143 5.80E-02 5.21E-01 1.34E-01 6.92E-02 5.42E-01
185 singlet -65.137107 8.05 64935 154.001 2.26E-02 2.89E-01 -3.35E-02 -1.71E-01 3.38E-01
186 singlet -65.136774 8.06 65009 153.828 4.54E-02 -3.42E-01 -1.45E-01 -3.03E-01 4.79E-01
187 singlet -65.136752 8.06 65013 153.816 9.63E-03 1.57E-01 1.52E-01 -2.91E-02 2.20E-01
188 singlet -65.136618 8.06 65043 153.747 7.35E-03 1.29E-01 -9.55E-02 -1.07E-01 1.93E-01
189 singlet -65.136304 8.07 65112 153.584 1.75E-02 1.92E-01 3.15E-02 -2.25E-01 2.98E-01
190 singlet -65.136001 8.08 65178 153.427 8.54E-03 3.02E-02 -2.04E-01 -1.90E-02 2.07E-01
191 singlet -65.135219 8.10 65350 153.024 1.63E-02 1.29E-01 9.64E-02 -2.37E-01 2.86E-01
192 singlet -65.135053 8.11 65386 152.939 1.33E-02 -2.47E-01 9.16E-03 -7.54E-02 2.59E-01
193 singlet -65.134865 8.11 65428 152.842 6.72E-02 -3.97E-01 -1.79E-01 -3.85E-01 5.81E-01
194 singlet -65.134745 8.12 65454 152.781 1.52E-02 7.35E-02 1.43E-01 2.25E-01 2.77E-01
195 singlet -65.134576 8.12 65491 152.695 1.15E-02 2.06E-01 8.75E-02 8.74E-02 2.41E-01
196 singlet -65.134242 8.13 65564 152.524 1.14E-03 -1.35E-02 -7.15E-02 2.09E-02 7.58E-02
197 singlet -65.133924 8.14 65634 152.362 4.67E-03 9.22E-02 1.38E-02 1.21E-01 1.53E-01
198 singlet -65.133588 8.15 65708 152.191 1.28E-02 -1.14E-01 -2.12E-01 7.76E-02 2.53E-01
199 singlet -65.132745 8.17 65893 151.763 4.49E-03 1.33E-01 -5.77E-02 3.59E-02 1.49E-01
200 singlet -65.132695 8.17 65904 151.738 2.31E-02 2.84E-01 1.61E-01 9.10E-02 3.39E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.14Osc. strength : 7.26E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6892 93a -1.0566 6.53
89a -6.6892 94a -0.8507 21.35
89a -6.6892 95a -0.6609 1.01
90a -6.6703 93a -1.0566 50.4
90a -6.6703 94a -0.8507 17.18

2 singlet∆E (eV): 4.15Osc. strength : 2.40E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6892 93a -1.0566 50.62
89a -6.6892 94a -0.8507 17.07
90a -6.6703 93a -1.0566 7.03
90a -6.6703 94a -0.8507 22.03
90a -6.6703 95a -0.6609 1.07

3 singlet∆E (eV): 4.24Osc. strength : 4.67E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.0542 93a -1.0566 96.21

4 singlet∆E (eV): 4.52Osc. strength : 2.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.4766 93a -1.0566 1.79
92a -6.0542 94a -0.8507 40.09
92a -6.0542 95a -0.6609 53.62

5 singlet∆E (eV): 4.60Osc. strength : 3.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.0542 94a -0.8507 54.08
92a -6.0542 95a -0.6609 40.86

6 singlet∆E (eV): 4.76Osc. strength : 1.16E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.5101 93a -1.0566 1.32
84a -8.3415 94a -0.8507 1.07
87a -7.2954 95a -0.6609 3.23
91a -6.4766 94a -0.8507 3.14
92a -6.0542 96a -0.4847 87.4

7 singlet∆E (eV): 4.81Osc. strength : 1.82E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2954 93a -1.0566 1.58
91a -6.4766 93a -1.0566 90.55
92a -6.0542 94a -0.8507 2.18

8 singlet∆E (eV): 4.89Osc. strength : 1.50E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.5101 93a -1.0566 1.13
88a -7.1498 96a -0.4847 2.74
91a -6.4766 94a -0.8507 55.08
91a -6.4766 95a -0.6609 35.39

9 singlet∆E (eV): 4.96Osc. strength : 1.31E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.1498 96a -0.4847 1.19
91a -6.4766 94a -0.8507 34.87
91a -6.4766 95a -0.6609 54.47
91a -6.4766 96a -0.4847 1.98
92a -6.0542 96a -0.4847 1.87

10 singlet∆E (eV): 5.06Osc. strength : 1.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.1498 95a -0.6609 3.97
89a -6.6892 95a -0.6609 6.85
90a -6.6703 95a -0.6609 1.98
90a -6.6703 96a -0.4847 3.75
91a -6.4766 95a -0.6609 1.31
91a -6.4766 96a -0.4847 75.68

11 singlet∆E (eV): 5.09Osc. strength : 2.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.0973 95a -0.6609 1.22
89a -6.6892 94a -0.8507 1.81
89a -6.6892 95a -0.6609 30.43
89a -6.6892 96a -0.4847 21.19
90a -6.6703 94a -0.8507 2.38
90a -6.6703 95a -0.6609 36.28
90a -6.6703 96a -0.4847 3.3

12 singlet∆E (eV): 5.11Osc. strength : 7.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.4766 98a 0.1161 4.41
92a -6.0542 97a -0.1350 89.78

13 singlet∆E (eV): 5.13Osc. strength : 8.93E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6892 94a -0.8507 1.88
89a -6.6892 95a -0.6609 23.19
89a -6.6892 96a -0.4847 5.04
90a -6.6703 94a -0.8507 2.02
90a -6.6703 95a -0.6609 23.66
90a -6.6703 96a -0.4847 28.45
91a -6.4766 96a -0.4847 10.65
92a -6.0542 97a -0.1350 1.22

14 singlet∆E (eV): 5.30Osc. strength : 9.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6892 93a -1.0566 17.05
89a -6.6892 94a -0.8507 12.93
90a -6.6703 93a -1.0566 24.25
90a -6.6703 94a -0.8507 41.45
90a -6.6703 95a -0.6609 1.19

15 singlet∆E (eV): 5.30Osc. strength : 1.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6892 93a -1.0566 24.51
89a -6.6892 94a -0.8507 43.03
89a -6.6892 95a -0.6609 1.02
90a -6.6703 93a -1.0566 16.38
90a -6.6703 94a -0.8507 12.81

16 singlet∆E (eV): 5.33Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.4766 97a -0.1350 30.98
92a -6.0542 98a 0.1161 63.87

17 singlet∆E (eV): 5.39Osc. strength : 3.93E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2954 94a -0.8507 9.67
88a -7.1498 93a -1.0566 79.42
88a -7.1498 94a -0.8507 2.6

18 singlet∆E (eV): 5.49Osc. strength : 1.07E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2954 93a -1.0566 61.33
87a -7.2954 94a -0.8507 2.14
88a -7.1498 94a -0.8507 27.06

19 singlet∆E (eV): 5.60Osc. strength : 4.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6892 95a -0.6609 21.52
89a -6.6892 96a -0.4847 4.85
89a -6.6892 98a 0.1161 2.54
90a -6.6703 95a -0.6609 14.58
90a -6.6703 96a -0.4847 45.58
90a -6.6703 97a -0.1350 5.27

20 singlet∆E (eV): 5.62Osc. strength : 2.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6892 95a -0.6609 1.9
89a -6.6892 96a -0.4847 32.39
89a -6.6892 97a -0.1350 13.94
89a -6.6892 98a 0.1161 15.38
90a -6.6703 95a -0.6609 10.87
90a -6.6703 97a -0.1350 14.74
90a -6.6703 98a 0.1161 3.16

21 singlet∆E (eV): 5.62Osc. strength : 6.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6892 95a -0.6609 3.79
89a -6.6892 96a -0.4847 1.03
89a -6.6892 97a -0.1350 17.68
89a -6.6892 98a 0.1161 6.45
89a -6.6892 99a 0.2828 1.82
90a -6.6703 96a -0.4847 6.01
90a -6.6703 97a -0.1350 29.24
90a -6.6703 98a 0.1161 20.58
90a -6.6703 99a 0.2828 3.52
91a -6.4766 97a -0.1350 2.39

22 singlet∆E (eV): 5.65Osc. strength : 3.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6892 95a -0.6609 7.22
89a -6.6892 96a -0.4847 32.38
89a -6.6892 97a -0.1350 21.01
89a -6.6892 98a 0.1161 8.07
89a -6.6892 101a 0.6486 1.07
90a -6.6703 95a -0.6609 6.93
90a -6.6703 96a -0.4847 5.33
90a -6.6703 97a -0.1350 3.6
90a -6.6703 98a 0.1161 8.61

23 singlet∆E (eV): 5.66Osc. strength : 3.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.4766 97a -0.1350 2.5
92a -6.0542 98a 0.1161 2.62
92a -6.0542 99a 0.2828 33.53
92a -6.0542 100a 0.3224 54.29

24 singlet∆E (eV): 5.69Osc. strength : 8.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.1498 97a -0.1350 2.77
90a -6.6703 97a -0.1350 1.14
91a -6.4766 97a -0.1350 19.54
91a -6.4766 98a 0.1161 11.27
92a -6.0542 97a -0.1350 1.66
92a -6.0542 98a 0.1161 8.11
92a -6.0542 99a 0.2828 35.98
92a -6.0542 100a 0.3224 9.23
92a -6.0542 101a 0.6486 1.48
92a -6.0542 108a 1.0965 1.29

25 singlet∆E (eV): 5.70Osc. strength : 2.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2954 93a -1.0566 17.16
87a -7.2954 96a -0.4847 1.45
88a -7.1498 93a -1.0566 2.14
88a -7.1498 94a -0.8507 44.47
88a -7.1498 95a -0.6609 18.81
91a -6.4766 96a -0.4847 1.43
92a -6.0542 100a 0.3224 7.87

26 singlet∆E (eV): 5.72Osc. strength : 4.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2954 93a -1.0566 1.4
88a -7.1498 94a -0.8507 4.36
90a -6.6703 97a -0.1350 1.62
91a -6.4766 97a -0.1350 35.13
91a -6.4766 101a 0.6486 1.39
92a -6.0542 98a 0.1161 19.63
92a -6.0542 99a 0.2828 10.14
92a -6.0542 100a 0.3224 19.31

27 singlet∆E (eV): 5.76Osc. strength : 2.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2954 93a -1.0566 7.32
87a -7.2954 94a -0.8507 5.64
87a -7.2954 96a -0.4847 5.05
88a -7.1498 93a -1.0566 2.8
88a -7.1498 94a -0.8507 13.74
88a -7.1498 95a -0.6609 54.42
88a -7.1498 96a -0.4847 2.08
91a -6.4766 96a -0.4847 1.72

28 singlet∆E (eV): 5.79Osc. strength : 4.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2954 93a -1.0566 4.84
87a -7.2954 94a -0.8507 73.84
88a -7.1498 93a -1.0566 8.47
88a -7.1498 95a -0.6609 3.78
91a -6.4766 94a -0.8507 1.07
92a -6.0542 99a 0.2828 1.26

29 singlet∆E (eV): 5.84Osc. strength : 2.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.2492 95a -0.6609 2.26
85a -8.2492 96a -0.4847 2.91
86a -8.0973 93a -1.0566 4.95
86a -8.0973 95a -0.6609 24.4
86a -8.0973 96a -0.4847 8.99
87a -7.2954 95a -0.6609 2.34
88a -7.1498 97a -0.1350 3.05
91a -6.4766 98a 0.1161 19.28
92a -6.0542 99a 0.2828 5.85
92a -6.0542 100a 0.3224 1.92

30 singlet∆E (eV): 5.84Osc. strength : 7.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.2492 95a -0.6609 3.05
85a -8.2492 96a -0.4847 1.73
86a -8.0973 93a -1.0566 4.98
86a -8.0973 95a -0.6609 19.38
86a -8.0973 96a -0.4847 8.55
88a -7.1498 97a -0.1350 4.11
91a -6.4766 97a -0.1350 2.03
91a -6.4766 98a 0.1161 23.83
92a -6.0542 99a 0.2828 5.82
92a -6.0542 100a 0.3224 1.26

31 singlet∆E (eV): 5.91Osc. strength : 7.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.3415 95a -0.6609 1.69
84a -8.3415 96a -0.4847 1.6
85a -8.2492 93a -1.0566 8.35
85a -8.2492 94a -0.8507 1.33
85a -8.2492 95a -0.6609 30.49
85a -8.2492 96a -0.4847 25.17
86a -8.0973 93a -1.0566 6.69
86a -8.0973 95a -0.6609 6.37
86a -8.0973 96a -0.4847 6.98
88a -7.1498 96a -0.4847 1.78

32 singlet∆E (eV): 5.92Osc. strength : 2.24E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.5101 93a -1.0566 5.04
84a -8.3415 94a -0.8507 5.16
85a -8.2492 93a -1.0566 2.49
86a -8.0973 93a -1.0566 2.39
87a -7.2954 95a -0.6609 59.49
88a -7.1498 96a -0.4847 7.75
91a -6.4766 100a 0.3224 2.11
92a -6.0542 96a -0.4847 1.18
92a -6.0542 101a 0.6486 3.62
92a -6.0542 102a 0.7268 1.44

33 singlet∆E (eV): 5.98Osc. strength : 2.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2954 95a -0.6609 8.79
88a -7.1498 96a -0.4847 1.84
91a -6.4766 98a 0.1161 10.61
91a -6.4766 99a 0.2828 5.94
91a -6.4766 100a 0.3224 22.27
92a -6.0542 101a 0.6486 30.2
92a -6.0542 102a 0.7268 8.96

34 singlet∆E (eV): 6.00Osc. strength : 3.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.5101 93a -1.0566 1.22
84a -8.3415 94a -0.8507 1.01
87a -7.2954 95a -0.6609 7.74
87a -7.2954 96a -0.4847 5.14
88a -7.1498 95a -0.6609 5.05
88a -7.1498 96a -0.4847 67.65
91a -6.4766 95a -0.6609 1.9
91a -6.4766 98a 0.1161 1.3
91a -6.4766 100a 0.3224 1.99
92a -6.0542 101a 0.6486 1.72

35 singlet∆E (eV): 6.04Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2954 97a -0.1350 8.19
88a -7.1498 98a 0.1161 6.74
91a -6.4766 99a 0.2828 32.65
91a -6.4766 100a 0.3224 3.93
91a -6.4766 101a 0.6486 1.5
91a -6.4766 102a 0.7268 1.05
92a -6.0542 101a 0.6486 4.03
92a -6.0542 102a 0.7268 18.62
92a -6.0542 103a 0.7883 11.75

36 singlet∆E (eV): 6.06Osc. strength : 1.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.2492 93a -1.0566 3.47
85a -8.2492 94a -0.8507 2.35
85a -8.2492 95a -0.6609 2.77
86a -8.0973 93a -1.0566 25.65
86a -8.0973 94a -0.8507 12.51
86a -8.0973 95a -0.6609 1.67
86a -8.0973 96a -0.4847 4.89
87a -7.2954 95a -0.6609 5.37
87a -7.2954 96a -0.4847 30.63
88a -7.1498 95a -0.6609 3.03

37 singlet∆E (eV): 6.09Osc. strength : 2.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.5101 93a -1.0566 1.73
83a -8.5101 94a -0.8507 1.34
85a -8.2492 94a -0.8507 2.11
85a -8.2492 95a -0.6609 1.07
86a -8.0973 93a -1.0566 23.34
86a -8.0973 94a -0.8507 6.17
86a -8.0973 95a -0.6609 2.84
86a -8.0973 96a -0.4847 2.55
87a -7.2954 96a -0.4847 45.3
88a -7.1498 95a -0.6609 2.45

38 singlet∆E (eV): 6.12Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.2492 93a -1.0566 2.55
86a -8.0973 94a -0.8507 1.12
87a -7.2954 96a -0.4847 1.21
87a -7.2954 97a -0.1350 1.36
88a -7.1498 97a -0.1350 1.18
88a -7.1498 98a 0.1161 1.63
91a -6.4766 98a 0.1161 9.53
91a -6.4766 99a 0.2828 1.85
91a -6.4766 100a 0.3224 5.77
91a -6.4766 101a 0.6486 2.05

39 singlet∆E (eV): 6.15Osc. strength : 2.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.2492 93a -1.0566 40.95
85a -8.2492 94a -0.8507 15.95
85a -8.2492 95a -0.6609 3.42
85a -8.2492 96a -0.4847 5.29
86a -8.0973 93a -1.0566 4.15
86a -8.0973 94a -0.8507 14.57
86a -8.0973 95a -0.6609 1.36
86a -8.0973 96a -0.4847 1.4
91a -6.4766 98a 0.1161 1.24
92a -6.0542 101a 0.6486 1.24

40 singlet∆E (eV): 6.17Osc. strength : 2.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2954 97a -0.1350 1.35
91a -6.4766 98a 0.1161 3.7
91a -6.4766 99a 0.2828 6.52
91a -6.4766 100a 0.3224 3.1
91a -6.4766 101a 0.6486 7.02
91a -6.4766 103a 0.7883 1.08
91a -6.4766 105a 0.9533 3.21
91a -6.4766 108a 1.0965 3.02
92a -6.0542 102a 0.7268 1.76
92a -6.0542 104a 0.8438 32.12

41 singlet∆E (eV): 6.20Osc. strength : 9.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2954 97a -0.1350 2.19
89a -6.6892 98a 0.1161 14.76
89a -6.6892 103a 0.7883 1.12
90a -6.6703 97a -0.1350 20.18
90a -6.6703 98a 0.1161 7.18
90a -6.6703 99a 0.2828 1.37
90a -6.6703 101a 0.6486 2.54
90a -6.6703 103a 0.7883 2.54
91a -6.4766 100a 0.3224 3.56
91a -6.4766 105a 0.9533 1.09

42 singlet∆E (eV): 6.21Osc. strength : 5.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2954 98a 0.1161 1.22
88a -7.1498 97a -0.1350 9.16
89a -6.6892 97a -0.1350 4.86
89a -6.6892 98a 0.1161 1.18
90a -6.6703 97a -0.1350 3.96
90a -6.6703 98a 0.1161 6.72
91a -6.4766 98a 0.1161 4.58
91a -6.4766 99a 0.2828 2.74
91a -6.4766 100a 0.3224 4.58
91a -6.4766 104a 0.8438 1.73

43 singlet∆E (eV): 6.21Osc. strength : 9.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2954 98a 0.1161 1.71
88a -7.1498 97a -0.1350 6.58
89a -6.6892 97a -0.1350 1.39
89a -6.6892 98a 0.1161 12.68
90a -6.6703 97a -0.1350 12.09
90a -6.6703 99a 0.2828 1.75
90a -6.6703 101a 0.6486 3.16
91a -6.4766 99a 0.2828 2.33
91a -6.4766 100a 0.3224 18.16
92a -6.0542 101a 0.6486 10.85

44 singlet∆E (eV): 6.22Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.1498 97a -0.1350 1.13
89a -6.6892 97a -0.1350 33.12
89a -6.6892 98a 0.1161 7.64
89a -6.6892 99a 0.2828 1.14
89a -6.6892 100a 0.3224 1.1
89a -6.6892 101a 0.6486 7.27
89a -6.6892 104a 0.8438 1.08
90a -6.6703 97a -0.1350 1.06
90a -6.6703 98a 0.1161 22.08
91a -6.4766 99a 0.2828 3.25

45 singlet∆E (eV): 6.24Osc. strength : 4.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2954 98a 0.1161 1.74
88a -7.1498 97a -0.1350 5.47
89a -6.6892 97a -0.1350 1.02
90a -6.6703 98a 0.1161 1.84
91a -6.4766 99a 0.2828 19.38
91a -6.4766 100a 0.3224 1.1
91a -6.4766 103a 0.7883 2.34
92a -6.0542 101a 0.6486 1.7
92a -6.0542 102a 0.7268 26.81
92a -6.0542 103a 0.7883 3.58

46 singlet∆E (eV): 6.26Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2954 97a -0.1350 9.36
87a -7.2954 98a 0.1161 1.69
88a -7.1498 97a -0.1350 24.24
88a -7.1498 98a 0.1161 8.24
91a -6.4766 99a 0.2828 8.9
91a -6.4766 100a 0.3224 2.71
91a -6.4766 106a 0.9832 1.14
91a -6.4766 108a 1.0965 2.41
92a -6.0542 103a 0.7883 8.45
92a -6.0542 104a 0.8438 1.37

47 singlet∆E (eV): 6.29Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2954 97a -0.1350 23.46
87a -7.2954 98a 0.1161 4.49
88a -7.1498 97a -0.1350 6.75
88a -7.1498 98a 0.1161 8.86
90a -6.6703 101a 0.6486 1.04
91a -6.4766 99a 0.2828 2.77
91a -6.4766 100a 0.3224 14.7
91a -6.4766 102a 0.7268 1.53
91a -6.4766 106a 0.9832 1.67
91a -6.4766 108a 1.0965 1.12

48 singlet∆E (eV): 6.30Osc. strength : 3.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.3415 93a -1.0566 3.43
88a -7.1498 97a -0.1350 4.31
89a -6.6892 100a 0.3224 1.91
91a -6.4766 99a 0.2828 5.51
91a -6.4766 100a 0.3224 6.67
91a -6.4766 102a 0.7268 1.29
91a -6.4766 103a 0.7883 1.08
92a -6.0542 103a 0.7883 19.33
92a -6.0542 104a 0.8438 9.18
92a -6.0542 105a 0.9533 25.49

49 singlet∆E (eV): 6.31Osc. strength : 4.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.3415 93a -1.0566 1.66
87a -7.2954 97a -0.1350 1.04
91a -6.4766 98a 0.1161 1.31
91a -6.4766 102a 0.7268 1.65
91a -6.4766 103a 0.7883 1.06
91a -6.4766 104a 0.8438 1.16
91a -6.4766 105a 0.9533 2.5
92a -6.0542 103a 0.7883 2.85
92a -6.0542 104a 0.8438 3.24
92a -6.0542 105a 0.9533 8.33

50 singlet∆E (eV): 6.34Osc. strength : 5.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.1498 97a -0.1350 2.48
89a -6.6892 101a 0.6486 8.94
89a -6.6892 102a 0.7268 1.31
89a -6.6892 107a 1.0155 2.07
89a -6.6892 108a 1.0965 2.06
90a -6.6703 98a 0.1161 10.19
90a -6.6703 99a 0.2828 9.54
90a -6.6703 100a 0.3224 32.34
90a -6.6703 101a 0.6486 1.87
90a -6.6703 103a 0.7883 3.34

51 singlet∆E (eV): 6.35Osc. strength : 3.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6892 98a 0.1161 11.2
89a -6.6892 99a 0.2828 6.27
89a -6.6892 100a 0.3224 28
89a -6.6892 101a 0.6486 4.13
89a -6.6892 103a 0.7883 2.26
89a -6.6892 104a 0.8438 6.1
89a -6.6892 105a 0.9533 9.23
90a -6.6703 97a -0.1350 1.29
90a -6.6703 100a 0.3224 1.03
90a -6.6703 101a 0.6486 10.64

52 singlet∆E (eV): 6.39Osc. strength : 5.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.3415 93a -1.0566 1.54
89a -6.6892 97a -0.1350 1.11
89a -6.6892 100a 0.3224 1.99
89a -6.6892 102a 0.7268 1.61
89a -6.6892 103a 0.7883 7.43
89a -6.6892 104a 0.8438 1.53
89a -6.6892 106a 0.9832 1.42
89a -6.6892 107a 1.0155 5.12
89a -6.6892 108a 1.0965 3.72
90a -6.6703 98a 0.1161 2.72

53 singlet∆E (eV): 6.40Osc. strength : 1.31E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.3415 93a -1.0566 3.12
89a -6.6892 98a 0.1161 1.76
89a -6.6892 99a 0.2828 11.45
89a -6.6892 100a 0.3224 18.3
89a -6.6892 102a 0.7268 7.81
89a -6.6892 104a 0.8438 2.87
89a -6.6892 105a 0.9533 19.2
90a -6.6703 99a 0.2828 3.7
90a -6.6703 102a 0.7268 4.77
90a -6.6703 103a 0.7883 3.3

54 singlet∆E (eV): 6.42Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.5101 94a -0.8507 3.56
84a -8.3415 93a -1.0566 44.9
85a -8.2492 94a -0.8507 3.21
86a -8.0973 93a -1.0566 1.1
86a -8.0973 94a -0.8507 1.32
87a -7.2954 96a -0.4847 2.75
89a -6.6892 98a 0.1161 1.98
89a -6.6892 100a 0.3224 2.19
90a -6.6703 100a 0.3224 2.42
91a -6.4766 96a -0.4847 1.03

55 singlet∆E (eV): 6.44Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.3415 93a -1.0566 1.02
88a -7.1498 97a -0.1350 3.77
90a -6.6703 99a 0.2828 4.11
90a -6.6703 100a 0.3224 6.14
91a -6.4766 101a 0.6486 2.61
91a -6.4766 102a 0.7268 2.49
91a -6.4766 103a 0.7883 2.46
91a -6.4766 104a 0.8438 1.43
92a -6.0542 99a 0.2828 1.19
92a -6.0542 106a 0.9832 30.58

56 singlet∆E (eV): 6.46Osc. strength : 8.37E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6892 98a 0.1161 2.96
89a -6.6892 99a 0.2828 9.01
89a -6.6892 101a 0.6486 1.11
89a -6.6892 105a 0.9533 1.57
90a -6.6703 98a 0.1161 2.49
90a -6.6703 99a 0.2828 52.54
90a -6.6703 100a 0.3224 11.48
90a -6.6703 101a 0.6486 2.81
90a -6.6703 102a 0.7268 1.31
90a -6.6703 106a 0.9832 1.16

57 singlet∆E (eV): 6.49Osc. strength : 3.44E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6892 98a 0.1161 2.29
89a -6.6892 99a 0.2828 49.9
89a -6.6892 100a 0.3224 15.76
89a -6.6892 103a 0.7883 2.36
89a -6.6892 105a 0.9533 2.93
89a -6.6892 106a 0.9832 1.04
89a -6.6892 108a 1.0965 2.33
90a -6.6703 98a 0.1161 2.78
90a -6.6703 99a 0.2828 5.37
90a -6.6703 100a 0.3224 2.84

58 singlet∆E (eV): 6.50Osc. strength : 5.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.2492 93a -1.0566 6.8
85a -8.2492 94a -0.8507 7.66
85a -8.2492 96a -0.4847 1.06
86a -8.0973 93a -1.0566 12.04
86a -8.0973 94a -0.8507 35.36
86a -8.0973 96a -0.4847 3.28
88a -7.1498 100a 0.3224 1.27
91a -6.4766 101a 0.6486 14.64
91a -6.4766 102a 0.7268 3.77
92a -6.0542 104a 0.8438 3.58

59 singlet∆E (eV): 6.51Osc. strength : 5.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.5101 94a -0.8507 1.04
84a -8.3415 93a -1.0566 12.33
85a -8.2492 93a -1.0566 8.21
86a -8.0973 93a -1.0566 3.43
86a -8.0973 94a -0.8507 16.07
87a -7.2954 97a -0.1350 1.4
88a -7.1498 100a 0.3224 1.89
90a -6.6703 99a 0.2828 1.3
91a -6.4766 101a 0.6486 23.28
91a -6.4766 102a 0.7268 5.08

60 singlet∆E (eV): 6.58Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2954 97a -0.1350 11.91
91a -6.4766 101a 0.6486 17.64
91a -6.4766 102a 0.7268 29.39
91a -6.4766 103a 0.7883 8.61
91a -6.4766 106a 0.9832 4.71
91a -6.4766 108a 1.0965 6.04
92a -6.0542 105a 0.9533 1.56
92a -6.0542 106a 0.9832 1.32
92a -6.0542 108a 1.0965 1.65
92a -6.0542 109a 1.2911 7.4

61 singlet∆E (eV): 6.62Osc. strength : 2.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.5101 93a -1.0566 5.63
83a -8.5101 94a -0.8507 1
84a -8.3415 93a -1.0566 4.16
84a -8.3415 94a -0.8507 5.74
85a -8.2492 93a -1.0566 15.5
85a -8.2492 94a -0.8507 43.03
85a -8.2492 95a -0.6609 1.01
85a -8.2492 96a -0.4847 4
86a -8.0973 93a -1.0566 2.85
86a -8.0973 94a -0.8507 4.49

62 singlet∆E (eV): 6.64Osc. strength : 1.72E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.5101 93a -1.0566 4.5
84a -8.3415 94a -0.8507 2.91
85a -8.2492 93a -1.0566 2.36
85a -8.2492 94a -0.8507 9.11
87a -7.2954 97a -0.1350 3.7
87a -7.2954 98a 0.1161 2.79
87a -7.2954 100a 0.3224 1.64
88a -7.1498 97a -0.1350 1.49
88a -7.1498 98a 0.1161 3.79
88a -7.1498 100a 0.3224 2.08

63 singlet∆E (eV): 6.65Osc. strength : 1.59E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.5101 93a -1.0566 4.92
84a -8.3415 94a -0.8507 3.95
85a -8.2492 94a -0.8507 2.45
87a -7.2954 98a 0.1161 1.73
87a -7.2954 100a 0.3224 1.41
88a -7.1498 97a -0.1350 3.55
88a -7.1498 98a 0.1161 2.68
88a -7.1498 99a 0.2828 3.01
88a -7.1498 101a 0.6486 1.37
91a -6.4766 102a 0.7268 10.54

64 singlet∆E (eV): 6.68Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2954 97a -0.1350 2.65
88a -7.1498 97a -0.1350 1.31
88a -7.1498 98a 0.1161 7.16
88a -7.1498 99a 0.2828 1.79
89a -6.6892 100a 0.3224 1.65
91a -6.4766 101a 0.6486 9.61
91a -6.4766 103a 0.7883 2.3
91a -6.4766 105a 0.9533 1.22
91a -6.4766 106a 0.9832 19.14
91a -6.4766 107a 1.0155 15.52

65 singlet∆E (eV): 6.71Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.3415 95a -0.6609 1.49
86a -8.0973 95a -0.6609 1.06
86a -8.0973 96a -0.4847 1.3
87a -7.2954 97a -0.1350 13.84
88a -7.1498 98a 0.1161 37.3
91a -6.4766 97a -0.1350 1.3
91a -6.4766 102a 0.7268 1.65
91a -6.4766 103a 0.7883 12.93
91a -6.4766 104a 0.8438 4.88
91a -6.4766 105a 0.9533 1.38

66 singlet∆E (eV): 6.72Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.3415 95a -0.6609 2.98
85a -8.2492 94a -0.8507 1.24
85a -8.2492 95a -0.6609 3.73
85a -8.2492 96a -0.4847 11.23
86a -8.0973 93a -1.0566 1.9
86a -8.0973 94a -0.8507 1.16
86a -8.0973 95a -0.6609 26.64
86a -8.0973 96a -0.4847 39.26
87a -7.2954 97a -0.1350 1.51
88a -7.1498 98a 0.1161 2.64

67 singlet∆E (eV): 6.74Osc. strength : 1.07E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.5101 93a -1.0566 3.25
84a -8.3415 94a -0.8507 3.99
84a -8.3415 95a -0.6609 3.23
86a -8.0973 96a -0.4847 1.83
87a -7.2954 97a -0.1350 2.61
87a -7.2954 98a 0.1161 6.81
87a -7.2954 100a 0.3224 1.41
88a -7.1498 98a 0.1161 4.26
88a -7.1498 100a 0.3224 1.51
88a -7.1498 101a 0.6486 3.23

68 singlet∆E (eV): 6.75Osc. strength : 3.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2954 98a 0.1161 4.06
88a -7.1498 99a 0.2828 1.45
88a -7.1498 100a 0.3224 2.94
88a -7.1498 105a 0.9533 1.55
89a -6.6892 101a 0.6486 1.7
90a -6.6703 100a 0.3224 2.04
90a -6.6703 101a 0.6486 3.43
91a -6.4766 102a 0.7268 12.34
91a -6.4766 103a 0.7883 7.95
91a -6.4766 104a 0.8438 1.09

69 singlet∆E (eV): 6.75Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2954 98a 0.1161 8.08
88a -7.1498 97a -0.1350 2.17
88a -7.1498 100a 0.3224 2.96
89a -6.6892 99a 0.2828 1.19
89a -6.6892 100a 0.3224 11.78
89a -6.6892 101a 0.6486 1.32
89a -6.6892 102a 0.7268 2.61
89a -6.6892 104a 0.8438 1.54
89a -6.6892 109a 1.2911 1.99
90a -6.6703 100a 0.3224 2.64

70 singlet∆E (eV): 6.76Osc. strength : 1.06E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.5101 93a -1.0566 7.94
84a -8.3415 95a -0.6609 2.14
85a -8.2492 95a -0.6609 3.96
86a -8.0973 96a -0.4847 1.34
88a -7.1498 100a 0.3224 1.36
89a -6.6892 99a 0.2828 1.41
89a -6.6892 100a 0.3224 1.82
89a -6.6892 101a 0.6486 24.07
89a -6.6892 102a 0.7268 7.71
89a -6.6892 103a 0.7883 2.03

71 singlet∆E (eV): 6.78Osc. strength : 2.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.5101 93a -1.0566 2.68
85a -8.2492 95a -0.6609 1
87a -7.2954 97a -0.1350 2.57
87a -7.2954 98a 0.1161 29.18
87a -7.2954 99a 0.2828 1.95
87a -7.2954 100a 0.3224 1.18
88a -7.1498 97a -0.1350 5.45
88a -7.1498 100a 0.3224 8.02
88a -7.1498 102a 0.7268 1.24
88a -7.1498 108a 1.0965 1.04

72 singlet∆E (eV): 6.80Osc. strength : 5.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.5101 93a -1.0566 7.1
84a -8.3415 95a -0.6609 2.04
85a -8.2492 95a -0.6609 6.88
85a -8.2492 96a -0.4847 2.76
86a -8.0973 96a -0.4847 1.5
87a -7.2954 101a 0.6486 1.08
88a -7.1498 99a 0.2828 4.16
88a -7.1498 100a 0.3224 18.54
89a -6.6892 102a 0.7268 1.36
90a -6.6703 101a 0.6486 6.83

73 singlet∆E (eV): 6.80Osc. strength : 3.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.5101 93a -1.0566 3.1
84a -8.3415 94a -0.8507 14.55
84a -8.3415 95a -0.6609 12.75
85a -8.2492 95a -0.6609 11.1
85a -8.2492 96a -0.4847 2.76
86a -8.0973 96a -0.4847 2.6
87a -7.2954 98a 0.1161 5.39
87a -7.2954 102a 0.7268 1.02
88a -7.1498 97a -0.1350 1.36
88a -7.1498 99a 0.2828 9.95

74 singlet∆E (eV): 6.80Osc. strength : 6.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.5101 93a -1.0566 2.99
84a -8.3415 94a -0.8507 1.48
84a -8.3415 95a -0.6609 3.18
87a -7.2954 99a 0.2828 1.2
87a -7.2954 100a 0.3224 4.08
88a -7.1498 99a 0.2828 1.32
88a -7.1498 100a 0.3224 12.9
88a -7.1498 101a 0.6486 1.85
89a -6.6892 101a 0.6486 1.39
90a -6.6703 102a 0.7268 2.23

75 singlet∆E (eV): 6.82Osc. strength : 2.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.2492 95a -0.6609 8.05
85a -8.2492 96a -0.4847 9.48
86a -8.0973 95a -0.6609 2.16
86a -8.0973 96a -0.4847 1.16
87a -7.2954 100a 0.3224 2.37
88a -7.1498 99a 0.2828 4.3
88a -7.1498 100a 0.3224 1.37
89a -6.6892 98a 0.1161 1
89a -6.6892 102a 0.7268 5.91
90a -6.6703 99a 0.2828 1.41

76 singlet∆E (eV): 6.83Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.5101 93a -1.0566 23.77
84a -8.3415 94a -0.8507 18.35
84a -8.3415 95a -0.6609 2.03
85a -8.2492 94a -0.8507 1.75
85a -8.2492 95a -0.6609 11.42
85a -8.2492 96a -0.4847 15.03
86a -8.0973 95a -0.6609 3.51
86a -8.0973 96a -0.4847 1.54
87a -7.2954 100a 0.3224 2.13
88a -7.1498 99a 0.2828 1.26

77 singlet∆E (eV): 6.84Osc. strength : 8.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.5101 93a -1.0566 2.49
85a -8.2492 95a -0.6609 1.25
89a -6.6892 98a 0.1161 3.35
89a -6.6892 101a 0.6486 13.81
89a -6.6892 102a 0.7268 24
89a -6.6892 103a 0.7883 2.41
89a -6.6892 105a 0.9533 3.6
89a -6.6892 106a 0.9832 9.45
89a -6.6892 108a 1.0965 6.34
90a -6.6703 98a 0.1161 1.89

78 singlet∆E (eV): 6.84Osc. strength : 2.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2954 100a 0.3224 1.92
87a -7.2954 101a 0.6486 1.2
88a -7.1498 100a 0.3224 2.54
88a -7.1498 103a 0.7883 2.21
88a -7.1498 105a 0.9533 1.14
89a -6.6892 99a 0.2828 1.06
89a -6.6892 108a 1.0965 1.2
90a -6.6703 102a 0.7268 9.45
90a -6.6703 106a 0.9832 1.36
91a -6.4766 103a 0.7883 1.22

79 singlet∆E (eV): 6.85Osc. strength : 2.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.5101 93a -1.0566 3.53
83a -8.5101 97a -0.1350 1.08
87a -7.2954 98a 0.1161 1.44
87a -7.2954 99a 0.2828 6
87a -7.2954 100a 0.3224 25.13
88a -7.1498 101a 0.6486 7.47
88a -7.1498 102a 0.7268 1.71
91a -6.4766 104a 0.8438 16.85
91a -6.4766 105a 0.9533 4.6
91a -6.4766 106a 0.9832 5.42

80 singlet∆E (eV): 6.88Osc. strength : 3.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.5101 93a -1.0566 1.32
83a -8.5101 94a -0.8507 4.19
84a -8.3415 93a -1.0566 1.29
84a -8.3415 94a -0.8507 1.18
87a -7.2954 100a 0.3224 1.4
88a -7.1498 99a 0.2828 4.55
88a -7.1498 101a 0.6486 1.31
90a -6.6703 102a 0.7268 4.66
91a -6.4766 103a 0.7883 1.19
91a -6.4766 105a 0.9533 10.26

81 singlet∆E (eV): 6.90Osc. strength : 4.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.5101 93a -1.0566 1.44
84a -8.3415 94a -0.8507 8.76
84a -8.3415 95a -0.6609 13.69
85a -8.2492 96a -0.4847 2.11
87a -7.2954 100a 0.3224 1.37
88a -7.1498 99a 0.2828 3.39
89a -6.6892 99a 0.2828 2.68
89a -6.6892 100a 0.3224 1.62
89a -6.6892 102a 0.7268 4.08
89a -6.6892 103a 0.7883 8.38

82 singlet∆E (eV): 6.90Osc. strength : 1.81E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.3415 94a -0.8507 9.91
84a -8.3415 95a -0.6609 3.13
87a -7.2954 98a 0.1161 2.59
87a -7.2954 99a 0.2828 1.71
87a -7.2954 100a 0.3224 1.23
88a -7.1498 99a 0.2828 15.8
88a -7.1498 100a 0.3224 3.39
89a -6.6892 99a 0.2828 1.48
89a -6.6892 101a 0.6486 2.25
89a -6.6892 103a 0.7883 1.41

83 singlet∆E (eV): 6.91Osc. strength : 6.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.7186 93a -1.0566 1.64
84a -8.3415 94a -0.8507 1.34
84a -8.3415 95a -0.6609 8.61
89a -6.6892 102a 0.7268 2.66
89a -6.6892 103a 0.7883 24.23
89a -6.6892 104a 0.8438 4.6
89a -6.6892 105a 0.9533 1.6
89a -6.6892 106a 0.9832 10.35
89a -6.6892 107a 1.0155 1.65
89a -6.6892 108a 1.0965 2.57

84 singlet∆E (eV): 6.92Osc. strength : 4.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.7186 93a -1.0566 5.61
83a -8.5101 93a -1.0566 1.04
84a -8.3415 94a -0.8507 3.7
84a -8.3415 95a -0.6609 15.57
87a -7.2954 98a 0.1161 6.37
88a -7.1498 99a 0.2828 30.97
88a -7.1498 100a 0.3224 8.61
89a -6.6892 103a 0.7883 1.1
89a -6.6892 108a 1.0965 1.46
90a -6.6703 102a 0.7268 1.11

85 singlet∆E (eV): 6.93Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.7186 93a -1.0566 14.88
83a -8.5101 94a -0.8507 34.34
83a -8.5101 95a -0.6609 8.65
84a -8.3415 93a -1.0566 3.83
84a -8.3415 95a -0.6609 3.15
84a -8.3415 96a -0.4847 2.25
87a -7.2954 99a 0.2828 8.13
90a -6.6703 103a 0.7883 2.38
90a -6.6703 106a 0.9832 3.13
91a -6.4766 106a 0.9832 2.35

86 singlet∆E (eV): 6.96Osc. strength : 1.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.7186 93a -1.0566 51.58
82a -8.7186 94a -0.8507 1.93
83a -8.5101 94a -0.8507 17.9
84a -8.3415 93a -1.0566 1.23
84a -8.3415 95a -0.6609 7.13
84a -8.3415 96a -0.4847 1.82
91a -6.4766 106a 0.9832 1.11
91a -6.4766 108a 1.0965 1.12
92a -6.0542 110a 1.4814 4.8
92a -6.0542 113a 1.7061 1.16

87 singlet∆E (eV): 6.97Osc. strength : 3.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.7186 93a -1.0566 7.28
83a -8.5101 94a -0.8507 2.57
87a -7.2954 100a 0.3224 1.17
91a -6.4766 104a 0.8438 2.58
91a -6.4766 105a 0.9533 4.38
91a -6.4766 106a 0.9832 3.87
91a -6.4766 108a 1.0965 4.26
92a -6.0542 110a 1.4814 49.1
92a -6.0542 111a 1.5401 12.8

88 singlet∆E (eV): 6.98Osc. strength : 1.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6892 103a 0.7883 4.29
89a -6.6892 109a 1.2911 2.46
89a -6.6892 113a 1.7061 3.15
90a -6.6703 99a 0.2828 2.01
90a -6.6703 101a 0.6486 2.32
90a -6.6703 103a 0.7883 12.1
90a -6.6703 106a 0.9832 22.84
90a -6.6703 107a 1.0155 28.74
90a -6.6703 109a 1.2911 1.11
90a -6.6703 113a 1.7061 1.73

89 singlet∆E (eV): 6.98Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.7186 93a -1.0566 2.29
83a -8.5101 94a -0.8507 13.17
84a -8.3415 96a -0.4847 1.38
87a -7.2954 99a 0.2828 33.7
87a -7.2954 100a 0.3224 2.48
88a -7.1498 100a 0.3224 1.42
88a -7.1498 102a 0.7268 1.16
88a -7.1498 103a 0.7883 1.33
89a -6.6892 106a 0.9832 2.5
89a -6.6892 107a 1.0155 2.08

90 singlet∆E (eV): 7.00Osc. strength : 3.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2954 99a 0.2828 3.07
89a -6.6892 101a 0.6486 3.76
89a -6.6892 102a 0.7268 1.68
89a -6.6892 103a 0.7883 4.3
89a -6.6892 106a 0.9832 26.19
89a -6.6892 107a 1.0155 28.08
89a -6.6892 112a 1.6024 1.89
90a -6.6703 106a 0.9832 1.16
90a -6.6703 109a 1.2911 2.96
90a -6.6703 112a 1.6024 1.52

91 singlet∆E (eV): 7.01Osc. strength : 6.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.5101 94a -0.8507 1.51
83a -8.5101 95a -0.6609 5.33
84a -8.3415 95a -0.6609 1.39
87a -7.2954 99a 0.2828 8.59
87a -7.2954 100a 0.3224 11.15
91a -6.4766 106a 0.9832 3.56
91a -6.4766 107a 1.0155 2.68
91a -6.4766 108a 1.0965 8.55
91a -6.4766 109a 1.2911 2.04
92a -6.0542 110a 1.4814 3.63

92 singlet∆E (eV): 7.04Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.7186 93a -1.0566 1.12
83a -8.5101 95a -0.6609 7.56
84a -8.3415 96a -0.4847 2.13
87a -7.2954 100a 0.3224 2.43
88a -7.1498 100a 0.3224 1.45
91a -6.4766 105a 0.9533 1.9
91a -6.4766 107a 1.0155 9.2
91a -6.4766 109a 1.2911 1.63
92a -6.0542 112a 1.6024 60.3
92a -6.0542 113a 1.7061 1.26

93 singlet∆E (eV): 7.05Osc. strength : 2.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.5101 95a -0.6609 1.91
84a -8.3415 96a -0.4847 1.71
87a -7.2954 99a 0.2828 2.29
87a -7.2954 100a 0.3224 1
89a -6.6892 101a 0.6486 3.3
89a -6.6892 102a 0.7268 3.65
89a -6.6892 103a 0.7883 1.73
89a -6.6892 104a 0.8438 6.92
89a -6.6892 105a 0.9533 2.02
89a -6.6892 106a 0.9832 2.49

94 singlet∆E (eV): 7.06Osc. strength : 3.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -8.9238 93a -1.0566 2.28
82a -8.7186 93a -1.0566 3.86
83a -8.5101 94a -0.8507 1.35
83a -8.5101 95a -0.6609 36.53
84a -8.3415 96a -0.4847 7.93
86a -8.0973 97a -0.1350 2.27
87a -7.2954 99a 0.2828 9.7
89a -6.6892 104a 0.8438 1.9
90a -6.6703 104a 0.8438 3.67
90a -6.6703 106a 0.9832 1.49

95 singlet∆E (eV): 7.08Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.7186 93a -1.0566 1.61
83a -8.5101 95a -0.6609 24.31
83a -8.5101 96a -0.4847 1.15
84a -8.3415 95a -0.6609 1.37
84a -8.3415 96a -0.4847 59.96

96 singlet∆E (eV): 7.10Osc. strength : 7.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.0973 97a -0.1350 1.18
89a -6.6892 101a 0.6486 2.81
89a -6.6892 103a 0.7883 1.47
89a -6.6892 104a 0.8438 53.43
89a -6.6892 105a 0.9533 8.08
90a -6.6703 101a 0.6486 1.86
90a -6.6703 104a 0.8438 17.02
90a -6.6703 105a 0.9533 2.32

97 singlet∆E (eV): 7.13Osc. strength : 2.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -8.9238 93a -1.0566 2.44
82a -8.7186 94a -0.8507 3.53
82a -8.7186 95a -0.6609 3.13
87a -7.2954 99a 0.2828 1.07
87a -7.2954 100a 0.3224 7.22
88a -7.1498 101a 0.6486 1.49
88a -7.1498 102a 0.7268 1.35
91a -6.4766 108a 1.0965 1.77
91a -6.4766 109a 1.2911 35.36
92a -6.0542 111a 1.5401 3.63

98 singlet∆E (eV): 7.14Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9789 93a -1.0566 1.63
81a -8.9238 93a -1.0566 84.02
84a -8.3415 96a -0.4847 1.79
92a -6.0542 113a 1.7061 2.52

99 singlet∆E (eV): 7.14Osc. strength : 1.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -8.9238 93a -1.0566 1.9
87a -7.2954 100a 0.3224 3.27
88a -7.1498 101a 0.6486 1.67
89a -6.6892 102a 0.7268 3.47
89a -6.6892 106a 0.9832 2.24
89a -6.6892 107a 1.0155 1.77
89a -6.6892 108a 1.0965 1.23
90a -6.6703 101a 0.6486 1.47
90a -6.6703 102a 0.7268 3.28
90a -6.6703 103a 0.7883 1.84

100 singlet∆E (eV): 7.15Osc. strength : 2.59E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2954 100a 0.3224 1.56
88a -7.1498 101a 0.6486 2.14
89a -6.6892 102a 0.7268 3.93
89a -6.6892 103a 0.7883 1.64
89a -6.6892 104a 0.8438 2.41
89a -6.6892 106a 0.9832 4.92
89a -6.6892 107a 1.0155 2.45
89a -6.6892 108a 1.0965 2.52
90a -6.6703 101a 0.6486 1.44
90a -6.6703 102a 0.7268 9.32

101 singlet∆E (eV): 7.15Osc. strength : 5.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9789 93a -1.0566 7.57
82a -8.7186 93a -1.0566 1.77
82a -8.7186 94a -0.8507 50.86
82a -8.7186 95a -0.6609 20.08
83a -8.5101 96a -0.4847 2.69
86a -8.0973 97a -0.1350 2.19
92a -6.0542 113a 1.7061 3.8

102 singlet∆E (eV): 7.18Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9789 93a -1.0566 3.28
82a -8.7186 94a -0.8507 1.43
82a -8.7186 95a -0.6609 2.13
83a -8.5101 95a -0.6609 2.56
83a -8.5101 96a -0.4847 16.5
84a -8.3415 95a -0.6609 1.12
86a -8.0973 97a -0.1350 46.47
86a -8.0973 98a 0.1161 1.5
86a -8.0973 100a 0.3224 1.08
88a -7.1498 101a 0.6486 5.48

103 singlet∆E (eV): 7.18Osc. strength : 6.36E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.0973 97a -0.1350 9.63
87a -7.2954 100a 0.3224 2.59
87a -7.2954 101a 0.6486 3.01
87a -7.2954 103a 0.7883 1.08
87a -7.2954 105a 0.9533 2.34
88a -7.1498 100a 0.3224 1.88
88a -7.1498 101a 0.6486 31.67
88a -7.1498 102a 0.7268 1.48
88a -7.1498 103a 0.7883 13.9
88a -7.1498 104a 0.8438 1.23

104 singlet∆E (eV): 7.20Osc. strength : 8.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.7186 95a -0.6609 2.87
83a -8.5101 96a -0.4847 58.5
84a -8.3415 95a -0.6609 1.62
84a -8.3415 96a -0.4847 2.5
85a -8.2492 96a -0.4847 1.21
86a -8.0973 97a -0.1350 15.46

105 singlet∆E (eV): 7.20Osc. strength : 5.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9789 93a -1.0566 73.75
80a -8.9789 94a -0.8507 4.23
81a -8.9238 93a -1.0566 2.85
82a -8.7186 94a -0.8507 4.48
82a -8.7186 95a -0.6609 2.02
86a -8.0973 97a -0.1350 1.72

106 singlet∆E (eV): 7.23Osc. strength : 9.39E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6892 102a 0.7268 2.73
89a -6.6892 103a 0.7883 20.15
89a -6.6892 104a 0.8438 1.75
89a -6.6892 106a 0.9832 14.61
89a -6.6892 107a 1.0155 14.78
89a -6.6892 108a 1.0965 5.54
90a -6.6703 102a 0.7268 1.62
90a -6.6703 103a 0.7883 8.2
90a -6.6703 106a 0.9832 5.61
90a -6.6703 107a 1.0155 6.51

107 singlet∆E (eV): 7.24Osc. strength : 8.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.7186 95a -0.6609 1.24
87a -7.2954 100a 0.3224 2.26
87a -7.2954 101a 0.6486 6.62
87a -7.2954 103a 0.7883 2.59
87a -7.2954 104a 0.8438 2.53
87a -7.2954 108a 1.0965 3.72
88a -7.1498 101a 0.6486 10.54
88a -7.1498 103a 0.7883 6.32
88a -7.1498 104a 0.8438 1.97
88a -7.1498 105a 0.9533 11.88

108 singlet∆E (eV): 7.25Osc. strength : 3.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.7186 94a -0.8507 6.96
82a -8.7186 95a -0.6609 10.11
82a -8.7186 96a -0.4847 1.4
85a -8.2492 97a -0.1350 11.58
86a -8.0973 98a 0.1161 1.14
86a -8.0973 100a 0.3224 1.04
87a -7.2954 101a 0.6486 12.88
87a -7.2954 105a 0.9533 4.28
88a -7.1498 100a 0.3224 3.5
88a -7.1498 102a 0.7268 2.18

109 singlet∆E (eV): 7.26Osc. strength : 3.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.7186 94a -0.8507 22.36
82a -8.7186 95a -0.6609 36.85
82a -8.7186 96a -0.4847 3.48
83a -8.5101 96a -0.4847 1.55
85a -8.2492 97a -0.1350 1.11
87a -7.2954 101a 0.6486 5.6
87a -7.2954 105a 0.9533 1.51
88a -7.1498 100a 0.3224 1.73
88a -7.1498 102a 0.7268 1.37
88a -7.1498 103a 0.7883 1.8

110 singlet∆E (eV): 7.26Osc. strength : 2.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.2492 97a -0.1350 4.29
87a -7.2954 98a 0.1161 1.3
87a -7.2954 100a 0.3224 4.16
87a -7.2954 101a 0.6486 1.4
87a -7.2954 102a 0.7268 2.18
87a -7.2954 105a 0.9533 3.87
88a -7.1498 101a 0.6486 6.19
88a -7.1498 103a 0.7883 4.12
88a -7.1498 106a 0.9832 2.71
88a -7.1498 107a 1.0155 2.96

111 singlet∆E (eV): 7.28Osc. strength : 4.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.2492 97a -0.1350 3.49
87a -7.2954 98a 0.1161 1.25
87a -7.2954 99a 0.2828 3.44
87a -7.2954 102a 0.7268 10.96
87a -7.2954 107a 1.0155 1.71
88a -7.1498 102a 0.7268 26.54
88a -7.1498 103a 0.7883 1.96
88a -7.1498 104a 0.8438 1.43
88a -7.1498 106a 0.9832 5.71
88a -7.1498 107a 1.0155 1.67

112 singlet∆E (eV): 7.28Osc. strength : 3.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.7186 95a -0.6609 1.18
85a -8.2492 97a -0.1350 21.78
86a -8.0973 98a 0.1161 1.05
86a -8.0973 100a 0.3224 1.41
87a -7.2954 104a 0.8438 1.05
88a -7.1498 106a 0.9832 1.96
88a -7.1498 107a 1.0155 2.67
88a -7.1498 108a 1.0965 1.01
89a -6.6892 105a 0.9533 4.72
89a -6.6892 108a 1.0965 1.8

113 singlet∆E (eV): 7.29Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9789 94a -0.8507 1.62
81a -8.9238 94a -0.8507 7.21
81a -8.9238 95a -0.6609 4.77
82a -8.7186 95a -0.6609 4.27
83a -8.5101 96a -0.4847 1.2
85a -8.2492 97a -0.1350 14.4
86a -8.0973 100a 0.3224 1.03
87a -7.2954 101a 0.6486 4.73
87a -7.2954 102a 0.7268 1.42
88a -7.1498 102a 0.7268 1.16

114 singlet∆E (eV): 7.30Osc. strength : 3.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9789 94a -0.8507 2.8
80a -8.9789 95a -0.6609 3.18
81a -8.9238 94a -0.8507 27.09
81a -8.9238 95a -0.6609 22.62
85a -8.2492 97a -0.1350 5.94
88a -7.1498 104a 0.8438 1.04
89a -6.6892 105a 0.9533 3.77
89a -6.6892 109a 1.2911 1.87
90a -6.6703 108a 1.0965 4.16
90a -6.6703 109a 1.2911 1.7

115 singlet∆E (eV): 7.30Osc. strength : 4.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9789 95a -0.6609 1.61
81a -8.9238 94a -0.8507 8.56
81a -8.9238 95a -0.6609 10.45
83a -8.5101 96a -0.4847 1.95
87a -7.2954 102a 0.7268 1.17
87a -7.2954 103a 0.7883 1.19
88a -7.1498 103a 0.7883 1.11
89a -6.6892 102a 0.7268 2.42
89a -6.6892 103a 0.7883 1.58
89a -6.6892 105a 0.9533 5.95

116 singlet∆E (eV): 7.31Osc. strength : 3.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2954 99a 0.2828 1.06
87a -7.2954 101a 0.6486 2.71
87a -7.2954 102a 0.7268 2.04
87a -7.2954 103a 0.7883 1.67
87a -7.2954 104a 0.8438 1.51
88a -7.1498 102a 0.7268 1.17
88a -7.1498 103a 0.7883 10.18
88a -7.1498 105a 0.9533 1.12
88a -7.1498 106a 0.9832 1.32
88a -7.1498 108a 1.0965 1.64

117 singlet∆E (eV): 7.31Osc. strength : 8.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.2492 97a -0.1350 2.57
87a -7.2954 101a 0.6486 3.1
87a -7.2954 103a 0.7883 2.62
87a -7.2954 105a 0.9533 2.49
88a -7.1498 102a 0.7268 18.96
88a -7.1498 106a 0.9832 1.98
88a -7.1498 107a 1.0155 8.59
88a -7.1498 108a 1.0965 5.89
89a -6.6892 108a 1.0965 1.01
90a -6.6703 104a 0.8438 1.01

118 singlet∆E (eV): 7.33Osc. strength : 1.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.2492 97a -0.1350 4.67
87a -7.2954 102a 0.7268 2.82
87a -7.2954 104a 0.8438 1.16
87a -7.2954 105a 0.9533 2.6
87a -7.2954 108a 1.0965 1.07
88a -7.1498 102a 0.7268 4.72
88a -7.1498 105a 0.9533 4.09
88a -7.1498 106a 0.9832 3.02
88a -7.1498 107a 1.0155 2.26
88a -7.1498 108a 1.0965 1.13

119 singlet∆E (eV): 7.34Osc. strength : 8.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.3415 97a -0.1350 5.53
87a -7.2954 100a 0.3224 1.26
87a -7.2954 101a 0.6486 5.62
87a -7.2954 106a 0.9832 1.33
87a -7.2954 108a 1.0965 5.25
88a -7.1498 102a 0.7268 4.98
88a -7.1498 103a 0.7883 3.93
88a -7.1498 104a 0.8438 2.36
88a -7.1498 105a 0.9533 4.69
88a -7.1498 106a 0.9832 3.7

120 singlet∆E (eV): 7.36Osc. strength : 1.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.5101 98a 0.1161 5.87
84a -8.3415 97a -0.1350 55.55
88a -7.1498 100a 0.3224 1.45
88a -7.1498 103a 0.7883 1.67
88a -7.1498 108a 1.0965 1.13
89a -6.6892 109a 1.2911 1.24
91a -6.4766 110a 1.4814 9.97
92a -6.0542 114a 1.8830 2.14
92a -6.0542 115a 1.9442 1.03
92a -6.0542 117a 2.1070 1.16

121 singlet∆E (eV): 7.37Osc. strength : 5.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.3415 97a -0.1350 6.97
87a -7.2954 101a 0.6486 8.55
87a -7.2954 102a 0.7268 7.68
87a -7.2954 103a 0.7883 2.49
87a -7.2954 105a 0.9533 1.1
87a -7.2954 106a 0.9832 2.19
87a -7.2954 107a 1.0155 2.07
88a -7.1498 102a 0.7268 4.87
88a -7.1498 103a 0.7883 10.74
88a -7.1498 106a 0.9832 1.05

122 singlet∆E (eV): 7.37Osc. strength : 1.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9789 93a -1.0566 1.08
80a -8.9789 94a -0.8507 8.64
80a -8.9789 95a -0.6609 11.57
81a -8.9238 94a -0.8507 3.79
82a -8.7186 95a -0.6609 1.69
82a -8.7186 96a -0.4847 26.68
87a -7.2954 101a 0.6486 5.1
87a -7.2954 102a 0.7268 1.08
87a -7.2954 106a 0.9832 2.01
87a -7.2954 108a 1.0965 3.12

123 singlet∆E (eV): 7.38Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9789 93a -1.0566 1.24
80a -8.9789 94a -0.8507 10.69
80a -8.9789 95a -0.6609 11.81
81a -8.9238 94a -0.8507 1.26
81a -8.9238 95a -0.6609 1.58
82a -8.7186 96a -0.4847 9.08
84a -8.3415 97a -0.1350 1.58
87a -7.2954 101a 0.6486 5.34
87a -7.2954 106a 0.9832 2.27
87a -7.2954 108a 1.0965 3.29

124 singlet∆E (eV): 7.40Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9789 94a -0.8507 16.43
80a -8.9789 95a -0.6609 4.49
80a -8.9789 96a -0.4847 2.31
81a -8.9238 95a -0.6609 13.53
82a -8.7186 96a -0.4847 13.88
87a -7.2954 101a 0.6486 1.35
87a -7.2954 103a 0.7883 1.03
89a -6.6892 107a 1.0155 2.26
89a -6.6892 108a 1.0965 1.89
89a -6.6892 109a 1.2911 8.73

125 singlet∆E (eV): 7.40Osc. strength : 6.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9789 94a -0.8507 4.5
80a -8.9789 95a -0.6609 6.62
81a -8.9238 94a -0.8507 4.68
81a -8.9238 95a -0.6609 1.46
82a -8.7186 95a -0.6609 3.79
82a -8.7186 96a -0.4847 34.54
87a -7.2954 102a 0.7268 3.34
89a -6.6892 108a 1.0965 1.03
89a -6.6892 109a 1.2911 10.51
90a -6.6703 107a 1.0155 1.13

126 singlet∆E (eV): 7.40Osc. strength : 1.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9789 94a -0.8507 2.39
80a -8.9789 95a -0.6609 3.51
81a -8.9238 94a -0.8507 33.49
81a -8.9238 95a -0.6609 28.33
81a -8.9238 96a -0.4847 2.17
87a -7.2954 101a 0.6486 1.49
89a -6.6892 109a 1.2911 3.14
90a -6.6703 109a 1.2911 2.82
91a -6.4766 110a 1.4814 8.02

127 singlet∆E (eV): 7.41Osc. strength : 3.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -8.9238 94a -0.8507 2.96
81a -8.9238 95a -0.6609 1.43
82a -8.7186 96a -0.4847 2.27
84a -8.3415 97a -0.1350 2.48
87a -7.2954 102a 0.7268 13.68
87a -7.2954 103a 0.7883 1.37
87a -7.2954 107a 1.0155 1.25
88a -7.1498 102a 0.7268 2.1
88a -7.1498 105a 0.9533 1.9
88a -7.1498 106a 0.9832 1.58

128 singlet∆E (eV): 7.43Osc. strength : 5.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -8.9238 94a -0.8507 1
83a -8.5101 97a -0.1350 3.33
84a -8.3415 98a 0.1161 1.47
87a -7.2954 101a 0.6486 2.47
87a -7.2954 102a 0.7268 2.26
88a -7.1498 103a 0.7883 4.11
88a -7.1498 107a 1.0155 3.09
89a -6.6892 109a 1.2911 15.91
90a -6.6703 107a 1.0155 1.84
90a -6.6703 109a 1.2911 14.95

129 singlet∆E (eV): 7.45Osc. strength : 1.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.5101 97a -0.1350 41.57
83a -8.5101 98a 0.1161 1.36
84a -8.3415 98a 0.1161 16.55
85a -8.2492 98a 0.1161 2.07
86a -8.0973 98a 0.1161 2.32
88a -7.1498 101a 0.6486 2.98
88a -7.1498 102a 0.7268 2.63
88a -7.1498 104a 0.8438 1.96
91a -6.4766 110a 1.4814 1.79
92a -6.0542 115a 1.9442 4.22

130 singlet∆E (eV): 7.46Osc. strength : 7.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.5101 97a -0.1350 7.73
84a -8.3415 98a 0.1161 2.92
87a -7.2954 101a 0.6486 2.12
87a -7.2954 102a 0.7268 10.51
88a -7.1498 102a 0.7268 1.61
88a -7.1498 103a 0.7883 1.06
88a -7.1498 107a 1.0155 1.1
91a -6.4766 111a 1.5401 32.52
91a -6.4766 112a 1.6024 2.46
92a -6.0542 115a 1.9442 11.67

131 singlet∆E (eV): 7.47Osc. strength : 4.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9789 94a -0.8507 1.49
87a -7.2954 103a 0.7883 11.3
87a -7.2954 105a 0.9533 1.02
87a -7.2954 107a 1.0155 7
88a -7.1498 99a 0.2828 1.35
88a -7.1498 103a 0.7883 1.21
88a -7.1498 104a 0.8438 5.33
88a -7.1498 105a 0.9533 2.17
88a -7.1498 106a 0.9832 13.53
88a -7.1498 107a 1.0155 6.23

132 singlet∆E (eV): 7.48Osc. strength : 9.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9789 94a -0.8507 1.07
80a -8.9789 95a -0.6609 1.27
87a -7.2954 102a 0.7268 2.27
87a -7.2954 103a 0.7883 21.31
87a -7.2954 106a 0.9832 3.29
87a -7.2954 107a 1.0155 1.68
88a -7.1498 103a 0.7883 3.48
88a -7.1498 104a 0.8438 10.38
88a -7.1498 106a 0.9832 1.63
88a -7.1498 107a 1.0155 2.3

133 singlet∆E (eV): 7.49Osc. strength : 3.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9789 93a -1.0566 1.06
80a -8.9789 94a -0.8507 37.9
80a -8.9789 95a -0.6609 33.69
80a -8.9789 96a -0.4847 2.85
81a -8.9238 94a -0.8507 3.56
81a -8.9238 95a -0.6609 5.02
81a -8.9238 96a -0.4847 4.19
87a -7.2954 103a 0.7883 1.74
91a -6.4766 112a 1.6024 1.45

134 singlet∆E (eV): 7.51Osc. strength : 5.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -8.9238 96a -0.4847 1.35
87a -7.2954 101a 0.6486 2.21
87a -7.2954 102a 0.7268 2.2
87a -7.2954 103a 0.7883 3.3
88a -7.1498 103a 0.7883 1.5
88a -7.1498 104a 0.8438 19.46
88a -7.1498 105a 0.9533 8.14
91a -6.4766 110a 1.4814 4.61
91a -6.4766 111a 1.5401 5.66
91a -6.4766 112a 1.6024 3.2

135 singlet∆E (eV): 7.51Osc. strength : 9.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2954 102a 0.7268 1.58
87a -7.2954 103a 0.7883 3.95
87a -7.2954 106a 0.9832 3.35
87a -7.2954 108a 1.0965 1.12
88a -7.1498 101a 0.6486 1.07
88a -7.1498 104a 0.8438 8.08
88a -7.1498 105a 0.9533 4.26
88a -7.1498 106a 0.9832 5.15
88a -7.1498 107a 1.0155 14.43
91a -6.4766 110a 1.4814 1.3

136 singlet∆E (eV): 7.53Osc. strength : 2.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9789 94a -0.8507 1.33
80a -8.9789 95a -0.6609 1.88
80a -8.9789 96a -0.4847 14.24
81a -8.9238 95a -0.6609 2.03
81a -8.9238 96a -0.4847 71.14

137 singlet∆E (eV): 7.54Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2954 101a 0.6486 1.08
87a -7.2954 103a 0.7883 2.08
87a -7.2954 104a 0.8438 5.68
87a -7.2954 106a 0.9832 4.14
88a -7.1498 106a 0.9832 5.96
88a -7.1498 107a 1.0155 2.86
89a -6.6892 110a 1.4814 1.63
89a -6.6892 113a 1.7061 2.81
90a -6.6703 110a 1.4814 6.37
90a -6.6703 112a 1.6024 1.24

138 singlet∆E (eV): 7.55Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2954 101a 0.6486 1.33
87a -7.2954 104a 0.8438 1.46
87a -7.2954 106a 0.9832 8.98
87a -7.2954 107a 1.0155 11.55
88a -7.1498 104a 0.8438 1.14
88a -7.1498 109a 1.2911 1.16
89a -6.6892 106a 0.9832 2.95
89a -6.6892 110a 1.4814 9.32
89a -6.6892 112a 1.6024 1.47
89a -6.6892 113a 1.7061 3.64

139 singlet∆E (eV): 7.56Osc. strength : 4.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.0973 98a 0.1161 1.28
87a -7.2954 102a 0.7268 1.15
87a -7.2954 104a 0.8438 2.77
87a -7.2954 105a 0.9533 1.1
87a -7.2954 106a 0.9832 12.42
87a -7.2954 107a 1.0155 12.84
87a -7.2954 108a 1.0965 1.26
88a -7.1498 102a 0.7268 1.61
88a -7.1498 104a 0.8438 1.49
88a -7.1498 106a 0.9832 1.08

140 singlet∆E (eV): 7.57Osc. strength : 8.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6892 106a 0.9832 1.11
89a -6.6892 111a 1.5401 1.16
89a -6.6892 113a 1.7061 8.53
90a -6.6703 106a 0.9832 1.69
90a -6.6703 110a 1.4814 13.08
90a -6.6703 115a 1.9442 1.02
90a -6.6703 120a 2.3647 1.1
91a -6.4766 110a 1.4814 2.49
92a -6.0542 117a 2.1070 7.87
92a -6.0542 118a 2.1765 6.28

141 singlet∆E (eV): 7.57Osc. strength : 4.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.0973 98a 0.1161 24.79
89a -6.6892 106a 0.9832 3.75
89a -6.6892 107a 1.0155 1.71
89a -6.6892 110a 1.4814 4.19
89a -6.6892 111a 1.5401 2.22
89a -6.6892 112a 1.6024 6.99
89a -6.6892 115a 1.9442 4.22
89a -6.6892 118a 2.1765 1.32
90a -6.6703 107a 1.0155 2.03
90a -6.6703 110a 1.4814 1.74

142 singlet∆E (eV): 7.58Osc. strength : 4.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.2492 97a -0.1350 1.11
86a -8.0973 98a 0.1161 22.83
87a -7.2954 104a 0.8438 1.02
89a -6.6892 110a 1.4814 2.07
89a -6.6892 111a 1.5401 2.01
90a -6.6703 110a 1.4814 1.41
90a -6.6703 111a 1.5401 1.03
90a -6.6703 113a 1.7061 2.84
91a -6.4766 111a 1.5401 1.82
91a -6.4766 112a 1.6024 5.01

143 singlet∆E (eV): 7.60Osc. strength : 5.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.0973 98a 0.1161 19.91
87a -7.2954 104a 0.8438 3.14
89a -6.6892 107a 1.0155 3.98
89a -6.6892 111a 1.5401 8.82
89a -6.6892 112a 1.6024 15.75
89a -6.6892 115a 1.9442 1.85
89a -6.6892 118a 2.1765 1.25
89a -6.6892 119a 2.1850 1.15
90a -6.6703 107a 1.0155 2.27
90a -6.6703 111a 1.5401 3.69

144 singlet∆E (eV): 7.60Osc. strength : 3.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2954 104a 0.8438 14.01
87a -7.2954 105a 0.9533 1.82
88a -7.1498 106a 0.9832 1.82
88a -7.1498 107a 1.0155 1.16
89a -6.6892 107a 1.0155 2.61
89a -6.6892 110a 1.4814 7.53
90a -6.6703 107a 1.0155 1.83
90a -6.6703 109a 1.2911 1.74
90a -6.6703 110a 1.4814 7.37
90a -6.6703 111a 1.5401 5.73

145 singlet∆E (eV): 7.61Osc. strength : 7.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.0973 98a 0.1161 7.68
86a -8.0973 99a 0.2828 1.34
87a -7.2954 104a 0.8438 36.52
87a -7.2954 105a 0.9533 7.41
87a -7.2954 107a 1.0155 2.18
88a -7.1498 104a 0.8438 1.41
88a -7.1498 106a 0.9832 2.36
88a -7.1498 108a 1.0965 2.98
89a -6.6892 107a 1.0155 1.16
89a -6.6892 110a 1.4814 2.32

146 singlet∆E (eV): 7.61Osc. strength : 4.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6892 109a 1.2911 1.72
89a -6.6892 111a 1.5401 15.61
89a -6.6892 112a 1.6024 4.97
90a -6.6703 106a 0.9832 1.03
90a -6.6703 107a 1.0155 3.39
90a -6.6703 110a 1.4814 1.34
90a -6.6703 111a 1.5401 25.5
90a -6.6703 112a 1.6024 1.55
90a -6.6703 113a 1.7061 1.2
90a -6.6703 115a 1.9442 1.71

147 singlet∆E (eV): 7.62Osc. strength : 6.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.6503 96a -0.4847 2.71
80a -8.9789 95a -0.6609 7.3
80a -8.9789 96a -0.4847 68.06
81a -8.9238 95a -0.6609 1.68
81a -8.9238 96a -0.4847 13.15

148 singlet∆E (eV): 7.64Osc. strength : 1.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.0973 99a 0.2828 1.16
87a -7.2954 102a 0.7268 8.03
87a -7.2954 103a 0.7883 6.58
87a -7.2954 104a 0.8438 1.97
87a -7.2954 106a 0.9832 7.75
88a -7.1498 102a 0.7268 1.75
88a -7.1498 105a 0.9533 1.09
88a -7.1498 106a 0.9832 25.17
88a -7.1498 107a 1.0155 15
88a -7.1498 108a 1.0965 12.14

149 singlet∆E (eV): 7.65Osc. strength : 7.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.0973 99a 0.2828 1.06
88a -7.1498 106a 0.9832 1.51
89a -6.6892 106a 0.9832 1.53
89a -6.6892 109a 1.2911 2.23
89a -6.6892 110a 1.4814 6.75
89a -6.6892 111a 1.5401 2.23
89a -6.6892 113a 1.7061 6.47
89a -6.6892 114a 1.8830 3.81
89a -6.6892 116a 1.9921 1.78
89a -6.6892 121a 2.3712 1.11

150 singlet∆E (eV): 7.68Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.2492 98a 0.1161 11.05
86a -8.0973 99a 0.2828 43.51
86a -8.0973 100a 0.3224 4.5
86a -8.0973 103a 0.7883 1.01
87a -7.2954 104a 0.8438 1.61
90a -6.6703 110a 1.4814 2.39
91a -6.4766 113a 1.7061 1.38
91a -6.4766 114a 1.8830 2.91
92a -6.0542 119a 2.1850 1.05
92a -6.0542 120a 2.3647 2.14

151 singlet∆E (eV): 7.68Osc. strength : 7.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.2492 97a -0.1350 3.62
85a -8.2492 98a 0.1161 3.82
86a -8.0973 97a -0.1350 2.67
86a -8.0973 98a 0.1161 1.37
86a -8.0973 99a 0.2828 31.88
86a -8.0973 100a 0.3224 6.03
89a -6.6892 110a 1.4814 2.07
90a -6.6703 110a 1.4814 2.5
91a -6.4766 113a 1.7061 2.34
91a -6.4766 114a 1.8830 5.13

152 singlet∆E (eV): 7.70Osc. strength : 9.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -8.9238 97a -0.1350 1.14
85a -8.2492 97a -0.1350 1.51
85a -8.2492 98a 0.1161 17.56
86a -8.0973 97a -0.1350 2.45
86a -8.0973 100a 0.3224 38.38
91a -6.4766 113a 1.7061 1.55
91a -6.4766 114a 1.8830 3.25
92a -6.0542 120a 2.3647 1.81
92a -6.0542 121a 2.3712 10.28
92a -6.0542 122a 2.4647 2.22

153 singlet∆E (eV): 7.73Osc. strength : 1.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.3415 98a 0.1161 2
85a -8.2492 97a -0.1350 3.55
85a -8.2492 98a 0.1161 33.89
85a -8.2492 101a 0.6486 1.06
86a -8.0973 99a 0.2828 1.5
86a -8.0973 100a 0.3224 18.43
86a -8.0973 101a 0.6486 1.09
89a -6.6892 110a 1.4814 3.65
90a -6.6703 110a 1.4814 1.34
90a -6.6703 111a 1.5401 2.71

154 singlet∆E (eV): 7.73Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.2492 98a 0.1161 3.74
86a -8.0973 100a 0.3224 3.23
87a -7.2954 106a 0.9832 1.01
87a -7.2954 108a 1.0965 1.16
88a -7.1498 104a 0.8438 1.57
88a -7.1498 109a 1.2911 1.46
90a -6.6703 112a 1.6024 2.23
91a -6.4766 112a 1.6024 3.03
91a -6.4766 115a 1.9442 1.25
91a -6.4766 117a 2.1070 4.1

155 singlet∆E (eV): 7.74Osc. strength : 3.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.2492 98a 0.1161 8.25
86a -8.0973 100a 0.3224 3.85
89a -6.6892 112a 1.6024 13.98
90a -6.6703 109a 1.2911 1.4
90a -6.6703 110a 1.4814 11.08
90a -6.6703 111a 1.5401 4.12
90a -6.6703 112a 1.6024 26.68
90a -6.6703 116a 1.9921 1.03
91a -6.4766 114a 1.8830 5.03
91a -6.4766 115a 1.9442 2.72

156 singlet∆E (eV): 7.75Osc. strength : 1.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2954 103a 0.7883 5.17
87a -7.2954 104a 0.8438 3.71
87a -7.2954 105a 0.9533 18.3
87a -7.2954 106a 0.9832 10.96
87a -7.2954 107a 1.0155 3.75
88a -7.1498 101a 0.6486 1.15
88a -7.1498 102a 0.7268 1.67
88a -7.1498 104a 0.8438 2.84
88a -7.1498 105a 0.9533 18.81
88a -7.1498 108a 1.0965 6.34

157 singlet∆E (eV): 7.76Osc. strength : 7.85E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.2492 98a 0.1161 1.46
88a -7.1498 108a 1.0965 1.12
88a -7.1498 109a 1.2911 2.58
89a -6.6892 109a 1.2911 1.45
89a -6.6892 110a 1.4814 13.57
89a -6.6892 111a 1.5401 4.02
89a -6.6892 112a 1.6024 3.48
89a -6.6892 113a 1.7061 3.94
89a -6.6892 114a 1.8830 1.93
89a -6.6892 115a 1.9442 1.68

158 singlet∆E (eV): 7.76Osc. strength : 2.12E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2954 102a 0.7268 2.08
87a -7.2954 103a 0.7883 5.76
87a -7.2954 105a 0.9533 3.55
87a -7.2954 106a 0.9832 15.82
87a -7.2954 107a 1.0155 9.08
87a -7.2954 108a 1.0965 10.83
88a -7.1498 103a 0.7883 3.48
88a -7.1498 105a 0.9533 1.64
88a -7.1498 106a 0.9832 1.22
88a -7.1498 107a 1.0155 1.75

159 singlet∆E (eV): 7.76Osc. strength : 1.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.6503 93a -1.0566 1.26
87a -7.2954 103a 0.7883 1.97
87a -7.2954 105a 0.9533 2.75
87a -7.2954 106a 0.9832 4.49
87a -7.2954 107a 1.0155 1.5
87a -7.2954 108a 1.0965 1.94
88a -7.1498 108a 1.0965 2.03
88a -7.1498 109a 1.2911 1.94
89a -6.6892 110a 1.4814 6.46
89a -6.6892 111a 1.5401 10.31

160 singlet∆E (eV): 7.78Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.7186 97a -0.1350 2.18
85a -8.2492 99a 0.2828 1.5
85a -8.2492 100a 0.3224 2.2
87a -7.2954 105a 0.9533 4.55
87a -7.2954 106a 0.9832 1.33
87a -7.2954 108a 1.0965 4.39
88a -7.1498 105a 0.9533 5.25
88a -7.1498 108a 1.0965 5.76
89a -6.6892 110a 1.4814 3.57
89a -6.6892 113a 1.7061 1.82

161 singlet∆E (eV): 7.78Osc. strength : 5.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2954 103a 0.7883 1.74
87a -7.2954 105a 0.9533 1.11
87a -7.2954 108a 1.0965 3.85
88a -7.1498 105a 0.9533 1.69
88a -7.1498 109a 1.2911 3.75
89a -6.6892 110a 1.4814 9.22
89a -6.6892 111a 1.5401 17.15
89a -6.6892 112a 1.6024 6.55
89a -6.6892 113a 1.7061 7.95
89a -6.6892 116a 1.9921 2.54

162 singlet∆E (eV): 7.79Osc. strength : 1.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.2492 99a 0.2828 1.92
85a -8.2492 100a 0.3224 7.41
87a -7.2954 102a 0.7268 2.4
87a -7.2954 103a 0.7883 2.27
87a -7.2954 105a 0.9533 7.9
87a -7.2954 108a 1.0965 9.75
87a -7.2954 109a 1.2911 2.02
88a -7.1498 105a 0.9533 1.13
88a -7.1498 108a 1.0965 3.24
88a -7.1498 109a 1.2911 9.22

163 singlet∆E (eV): 7.80Osc. strength : 1.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.6503 93a -1.0566 4.81
80a -8.9789 97a -0.1350 1.26
82a -8.7186 97a -0.1350 2.87
84a -8.3415 98a 0.1161 1.05
85a -8.2492 97a -0.1350 4.72
85a -8.2492 99a 0.2828 11.98
85a -8.2492 100a 0.3224 36.49
85a -8.2492 103a 0.7883 1.15
86a -8.0973 97a -0.1350 2.36
86a -8.0973 102a 0.7268 1.58

164 singlet∆E (eV): 7.81Osc. strength : 5.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.6503 93a -1.0566 73.97
79a -9.6503 94a -0.8507 9.16
85a -8.2492 100a 0.3224 1.29
91a -6.4766 114a 1.8830 1.83
92a -6.0542 121a 2.3712 2.74

165 singlet∆E (eV): 7.83Osc. strength : 1.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.7186 97a -0.1350 26.72
82a -8.7186 99a 0.2828 7.5
85a -8.2492 99a 0.2828 2.51
85a -8.2492 100a 0.3224 1.96
87a -7.2954 103a 0.7883 1.57
87a -7.2954 105a 0.9533 6.73
87a -7.2954 107a 1.0155 4.33
87a -7.2954 108a 1.0965 6.46
88a -7.1498 107a 1.0155 1.84
88a -7.1498 108a 1.0965 4.05

166 singlet∆E (eV): 7.84Osc. strength : 3.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.7186 97a -0.1350 21.83
82a -8.7186 99a 0.2828 6.36
83a -8.5101 97a -0.1350 2.5
84a -8.3415 98a 0.1161 5.2
84a -8.3415 100a 0.3224 2.92
85a -8.2492 99a 0.2828 2.72
85a -8.2492 100a 0.3224 6.03
87a -7.2954 105a 0.9533 1.27
87a -7.2954 108a 1.0965 7.12
88a -7.1498 105a 0.9533 1

167 singlet∆E (eV): 7.84Osc. strength : 6.18E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.7186 97a -0.1350 2.08
84a -8.3415 100a 0.3224 1.32
85a -8.2492 100a 0.3224 2.56
87a -7.2954 101a 0.6486 1.11
87a -7.2954 105a 0.9533 2.46
87a -7.2954 107a 1.0155 10.19
87a -7.2954 108a 1.0965 6.92
88a -7.1498 103a 0.7883 1.13
88a -7.1498 105a 0.9533 3.1
88a -7.1498 109a 1.2911 25.72

168 singlet∆E (eV): 7.85Osc. strength : 4.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.7186 97a -0.1350 2.29
82a -8.7186 99a 0.2828 1.15
83a -8.5101 97a -0.1350 19.24
83a -8.5101 98a 0.1161 2.6
84a -8.3415 97a -0.1350 2.87
84a -8.3415 98a 0.1161 47.19
84a -8.3415 100a 0.3224 1.19
85a -8.2492 100a 0.3224 4.48
87a -7.2954 109a 1.2911 2.02
91a -6.4766 119a 2.1850 1.2

169 singlet∆E (eV): 7.88Osc. strength : 6.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.5101 97a -0.1350 1.25
84a -8.3415 98a 0.1161 1.81
87a -7.2954 107a 1.0155 3.11
88a -7.1498 109a 1.2911 6.7
88a -7.1498 111a 1.5401 1.81
91a -6.4766 115a 1.9442 14.94
91a -6.4766 116a 1.9921 16.46
91a -6.4766 117a 2.1070 1.27
91a -6.4766 119a 2.1850 2.38
91a -6.4766 120a 2.3647 1.1

170 singlet∆E (eV): 7.88Osc. strength : 4.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -8.9238 97a -0.1350 2.42
81a -8.9238 99a 0.2828 1.05
82a -8.7186 97a -0.1350 10.63
82a -8.7186 99a 0.2828 1.72
83a -8.5101 98a 0.1161 4.05
84a -8.3415 97a -0.1350 1
84a -8.3415 99a 0.2828 1.45
85a -8.2492 99a 0.2828 54.46
85a -8.2492 100a 0.3224 8.32

171 singlet∆E (eV): 7.91Osc. strength : 5.23E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.5101 101a 0.6486 3.26
83a -8.5101 102a 0.7268 1.06
84a -8.3415 99a 0.2828 17.64
84a -8.3415 100a 0.3224 52.49
87a -7.2954 109a 1.2911 4.23
88a -7.1498 107a 1.0155 2.98
88a -7.1498 108a 1.0965 1.26

172 singlet∆E (eV): 7.92Osc. strength : 4.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.5101 98a 0.1161 1.86
84a -8.3415 99a 0.2828 3.19
87a -7.2954 109a 1.2911 16.71
88a -7.1498 109a 1.2911 3.95
88a -7.1498 111a 1.5401 1.53
91a -6.4766 114a 1.8830 1.27
91a -6.4766 117a 2.1070 24.94
91a -6.4766 118a 2.1765 7.87
92a -6.0542 119a 2.1850 1.9
92a -6.0542 120a 2.3647 5.15

173 singlet∆E (eV): 7.93Osc. strength : 4.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.5101 98a 0.1161 4.26
85a -8.2492 99a 0.2828 1.85
87a -7.2954 108a 1.0965 2.05
87a -7.2954 109a 1.2911 7.25
88a -7.1498 109a 1.2911 3.44
88a -7.1498 111a 1.5401 2.31
91a -6.4766 116a 1.9921 2.13
91a -6.4766 117a 2.1070 13.2
91a -6.4766 118a 2.1765 9.87
91a -6.4766 119a 2.1850 12.76

174 singlet∆E (eV): 7.94Osc. strength : 3.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.5101 97a -0.1350 4.35
83a -8.5101 98a 0.1161 38.84
84a -8.3415 97a -0.1350 5.87
84a -8.3415 98a 0.1161 2.61
84a -8.3415 99a 0.2828 8.71
84a -8.3415 100a 0.3224 6.08
84a -8.3415 108a 1.0965 1.26
85a -8.2492 99a 0.2828 5.68
91a -6.4766 115a 1.9442 1.38
91a -6.4766 116a 1.9921 1.02

175 singlet∆E (eV): 7.96Osc. strength : 4.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.3415 100a 0.3224 1.11
87a -7.2954 107a 1.0155 2.7
87a -7.2954 109a 1.2911 12.54
88a -7.1498 109a 1.2911 1.71
88a -7.1498 112a 1.6024 2.48
91a -6.4766 115a 1.9442 5.82
91a -6.4766 116a 1.9921 3.55
91a -6.4766 117a 2.1070 1.37
91a -6.4766 118a 2.1765 8.38
91a -6.4766 119a 2.1850 1.98

176 singlet∆E (eV): 7.97Osc. strength : 2.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2954 109a 1.2911 1.93
89a -6.6892 108a 1.0965 1.15
89a -6.6892 112a 1.6024 1.5
89a -6.6892 115a 1.9442 2.1
89a -6.6892 116a 1.9921 14.1
89a -6.6892 121a 2.3712 1.09
90a -6.6703 108a 1.0965 2.07
90a -6.6703 112a 1.6024 3.94
90a -6.6703 113a 1.7061 4.23
90a -6.6703 115a 1.9442 11.81

177 singlet∆E (eV): 7.98Osc. strength : 1.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.5101 97a -0.1350 1.04
83a -8.5101 98a 0.1161 1.09
84a -8.3415 100a 0.3224 1.67
87a -7.2954 109a 1.2911 21.06
88a -7.1498 110a 1.4814 1.59
90a -6.6703 116a 1.9921 1.19
91a -6.4766 115a 1.9442 2.96
91a -6.4766 117a 2.1070 11.61
91a -6.4766 118a 2.1765 13.09
91a -6.4766 119a 2.1850 1.2

178 singlet∆E (eV): 7.98Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.5101 100a 0.3224 3.69
84a -8.3415 99a 0.2828 1.46
84a -8.3415 101a 0.6486 1.84
87a -7.2954 107a 1.0155 2.92
87a -7.2954 110a 1.4814 1.36
88a -7.1498 109a 1.2911 6.46
88a -7.1498 112a 1.6024 2.41
88a -7.1498 113a 1.7061 1.1
91a -6.4766 118a 2.1765 3.74
91a -6.4766 119a 2.1850 34.37

179 singlet∆E (eV): 7.99Osc. strength : 6.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.6503 93a -1.0566 1.67
79a -9.6503 94a -0.8507 9.02
79a -9.6503 95a -0.6609 11.37
79a -9.6503 96a -0.4847 2.19
89a -6.6892 109a 1.2911 2.38
89a -6.6892 111a 1.5401 2.95
89a -6.6892 115a 1.9442 9.71
89a -6.6892 117a 2.1070 9.54
89a -6.6892 118a 2.1765 1.29
89a -6.6892 119a 2.1850 3.7

180 singlet∆E (eV): 8.00Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.6503 93a -1.0566 5.38
79a -9.6503 94a -0.8507 19.09
79a -9.6503 95a -0.6609 33.39
79a -9.6503 96a -0.4847 5.74
80a -8.9789 95a -0.6609 1.48
89a -6.6892 109a 1.2911 1.07
89a -6.6892 115a 1.9442 3.13
89a -6.6892 117a 2.1070 3.09
89a -6.6892 119a 2.1850 1.49
90a -6.6703 115a 1.9442 3.35

181 singlet∆E (eV): 8.01Osc. strength : 5.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6892 110a 1.4814 1.46
89a -6.6892 113a 1.7061 5.09
89a -6.6892 114a 1.8830 11.98
89a -6.6892 115a 1.9442 1.84
89a -6.6892 121a 2.3712 1.34
90a -6.6703 110a 1.4814 1.55
90a -6.6703 113a 1.7061 15.69
90a -6.6703 114a 1.8830 45.51
90a -6.6703 121a 2.3712 1.77

182 singlet∆E (eV): 8.02Osc. strength : 9.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9789 97a -0.1350 1.72
80a -8.9789 99a 0.2828 1.02
81a -8.9238 97a -0.1350 5.11
81a -8.9238 99a 0.2828 1.48
83a -8.5101 98a 0.1161 18.98
83a -8.5101 100a 0.3224 3.14
84a -8.3415 99a 0.2828 33.4
84a -8.3415 100a 0.3224 6.94
84a -8.3415 101a 0.6486 3.3
84a -8.3415 106a 0.9832 1.77

183 singlet∆E (eV): 8.03Osc. strength : 3.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9789 97a -0.1350 3.9
81a -8.9238 97a -0.1350 1.41
83a -8.5101 99a 0.2828 15.2
83a -8.5101 100a 0.3224 30.04
84a -8.3415 99a 0.2828 6.62
84a -8.3415 100a 0.3224 1.98
84a -8.3415 101a 0.6486 4.58
84a -8.3415 102a 0.7268 3.53
88a -7.1498 109a 1.2911 2.53
88a -7.1498 110a 1.4814 1.71

184 singlet∆E (eV): 8.04Osc. strength : 5.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -8.9238 97a -0.1350 3.4
89a -6.6892 114a 1.8830 1.03
89a -6.6892 115a 1.9442 8.45
89a -6.6892 118a 2.1765 1.34
89a -6.6892 119a 2.1850 1.84
90a -6.6703 112a 1.6024 1.57
90a -6.6703 115a 1.9442 3.38
90a -6.6703 117a 2.1070 1.69
90a -6.6703 118a 2.1765 7.27
90a -6.6703 119a 2.1850 1.4

185 singlet∆E (eV): 8.05Osc. strength : 2.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9789 97a -0.1350 1.36
81a -8.9238 97a -0.1350 38.3
81a -8.9238 99a 0.2828 9.4
83a -8.5101 100a 0.3224 1.61
84a -8.3415 99a 0.2828 1.01
86a -8.0973 101a 0.6486 4.61
86a -8.0973 103a 0.7883 1.2
87a -7.2954 110a 1.4814 1.76
88a -7.1498 110a 1.4814 9.11
88a -7.1498 112a 1.6024 1.42

186 singlet∆E (eV): 8.06Osc. strength : 4.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.5101 100a 0.3224 1.69
87a -7.2954 109a 1.2911 1.89
88a -7.1498 110a 1.4814 2.14
89a -6.6892 112a 1.6024 1.29
89a -6.6892 113a 1.7061 2.04
89a -6.6892 116a 1.9921 1.93
89a -6.6892 118a 2.1765 4.2
89a -6.6892 119a 2.1850 1.17
90a -6.6703 112a 1.6024 1.03
90a -6.6703 114a 1.8830 1.34

187 singlet∆E (eV): 8.06Osc. strength : 9.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -8.9238 97a -0.1350 9.83
81a -8.9238 99a 0.2828 2.13
83a -8.5101 98a 0.1161 1.03
84a -8.3415 99a 0.2828 3.5
84a -8.3415 100a 0.3224 3.77
86a -8.0973 101a 0.6486 2.77
88a -7.1498 110a 1.4814 40.64
88a -7.1498 111a 1.5401 2.87
88a -7.1498 113a 1.7061 2.22
91a -6.4766 120a 2.3647 1.02

188 singlet∆E (eV): 8.06Osc. strength : 7.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.0973 101a 0.6486 1.22
89a -6.6892 112a 1.6024 2.73
89a -6.6892 113a 1.7061 13.26
89a -6.6892 114a 1.8830 7.96
89a -6.6892 115a 1.9442 8.82
89a -6.6892 116a 1.9921 16.94
89a -6.6892 117a 2.1070 8.73
89a -6.6892 120a 2.3647 1.15
90a -6.6703 112a 1.6024 1.78
90a -6.6703 113a 1.7061 6.21

189 singlet∆E (eV): 8.07Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.5101 100a 0.3224 1.27
88a -7.1498 111a 1.5401 2.6
88a -7.1498 112a 1.6024 1.76
88a -7.1498 113a 1.7061 1.66
89a -6.6892 110a 1.4814 1.03
89a -6.6892 113a 1.7061 9.33
89a -6.6892 114a 1.8830 35.35
89a -6.6892 115a 1.9442 2.95
89a -6.6892 116a 1.9921 1.96
90a -6.6703 113a 1.7061 1.37

190 singlet∆E (eV): 8.08Osc. strength : 8.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.6503 94a -0.8507 2.82
79a -9.6503 95a -0.6609 1.48
83a -8.5101 100a 0.3224 4.14
86a -8.0973 101a 0.6486 6.42
87a -7.2954 107a 1.0155 1.3
87a -7.2954 110a 1.4814 2.28
88a -7.1498 110a 1.4814 1.38
88a -7.1498 111a 1.5401 13.74
88a -7.1498 112a 1.6024 7.78
88a -7.1498 113a 1.7061 4.12

191 singlet∆E (eV): 8.10Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9789 97a -0.1350 18.46
80a -8.9789 99a 0.2828 4.09
83a -8.5101 99a 0.2828 2.7
83a -8.5101 100a 0.3224 2.01
84a -8.3415 99a 0.2828 2.22
84a -8.3415 100a 0.3224 2.1
86a -8.0973 101a 0.6486 18.61
87a -7.2954 109a 1.2911 1.89
87a -7.2954 111a 1.5401 3.22
88a -7.1498 111a 1.5401 12.23

192 singlet∆E (eV): 8.11Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.6503 94a -0.8507 9.59
79a -9.6503 95a -0.6609 5.3
79a -9.6503 96a -0.4847 1.3
80a -8.9789 97a -0.1350 6.65
80a -8.9789 99a 0.2828 1.1
84a -8.3415 99a 0.2828 1.82
86a -8.0973 101a 0.6486 3.15
87a -7.2954 111a 1.5401 1.27
88a -7.1498 110a 1.4814 2.27
88a -7.1498 111a 1.5401 6.02

193 singlet∆E (eV): 8.11Osc. strength : 6.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.6503 93a -1.0566 1.77
79a -9.6503 94a -0.8507 26.76
79a -9.6503 95a -0.6609 12.51
79a -9.6503 96a -0.4847 5.31
80a -8.9789 97a -0.1350 5.65
80a -8.9789 99a 0.2828 1.11
84a -8.3415 99a 0.2828 1.71
86a -8.0973 101a 0.6486 1.07
87a -7.2954 110a 1.4814 1.4
88a -7.1498 112a 1.6024 2.73

194 singlet∆E (eV): 8.12Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.6503 94a -0.8507 9.47
79a -9.6503 95a -0.6609 4.14
79a -9.6503 96a -0.4847 1.43
88a -7.1498 110a 1.4814 2.57
88a -7.1498 111a 1.5401 8.31
89a -6.6892 111a 1.5401 1.35
89a -6.6892 115a 1.9442 2.45
89a -6.6892 118a 2.1765 3.04
89a -6.6892 119a 2.1850 2.16
90a -6.6703 111a 1.5401 1.24

195 singlet∆E (eV): 8.12Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2954 108a 1.0965 1.35
87a -7.2954 109a 1.2911 2.88
87a -7.2954 110a 1.4814 1.36
87a -7.2954 111a 1.5401 2.66
88a -7.1498 110a 1.4814 3.81
88a -7.1498 111a 1.5401 16
88a -7.1498 112a 1.6024 7.63
89a -6.6892 114a 1.8830 2.87
89a -6.6892 115a 1.9442 4.1
89a -6.6892 116a 1.9921 1.64

196 singlet∆E (eV): 8.13Osc. strength : 1.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.6503 94a -0.8507 2.17
83a -8.5101 100a 0.3224 1.29
87a -7.2954 110a 1.4814 1.8
88a -7.1498 112a 1.6024 6.23
89a -6.6892 111a 1.5401 1.02
89a -6.6892 114a 1.8830 2.26
89a -6.6892 115a 1.9442 1.05
90a -6.6703 115a 1.9442 7.51
90a -6.6703 118a 2.1765 1.15
91a -6.4766 120a 2.3647 1.48

197 singlet∆E (eV): 8.14Osc. strength : 4.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9789 97a -0.1350 14.68
80a -8.9789 99a 0.2828 3.28
81a -8.9238 97a -0.1350 4.6
83a -8.5101 99a 0.2828 2.1
83a -8.5101 100a 0.3224 5.98
84a -8.3415 101a 0.6486 1.45
85a -8.2492 98a 0.1161 2.11
86a -8.0973 98a 0.1161 1.27
86a -8.0973 100a 0.3224 1.37
86a -8.0973 101a 0.6486 28.72

198 singlet∆E (eV): 8.15Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.0973 101a 0.6486 9.97
86a -8.0973 102a 0.7268 1.49
88a -7.1498 112a 1.6024 2.25
89a -6.6892 111a 1.5401 1.8
89a -6.6892 114a 1.8830 1.16
89a -6.6892 116a 1.9921 24.55
89a -6.6892 117a 2.1070 12.66
89a -6.6892 119a 2.1850 1.23
89a -6.6892 120a 2.3647 3.31
90a -6.6703 116a 1.9921 8.73

199 singlet∆E (eV): 8.17Osc. strength : 4.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9789 97a -0.1350 5.94
83a -8.5101 99a 0.2828 22.1
83a -8.5101 100a 0.3224 3.25
84a -8.3415 102a 0.7268 1.31
87a -7.2954 112a 1.6024 1.79
91a -6.4766 117a 2.1070 3.58
91a -6.4766 120a 2.3647 2.22
91a -6.4766 121a 2.3712 12.32
92a -6.0542 120a 2.3647 1.07
92a -6.0542 124a 2.7014 2.69

200 singlet∆E (eV): 8.17Osc. strength : 2.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9789 97a -0.1350 2.58
82a -8.7186 99a 0.2828 3.59
83a -8.5101 99a 0.2828 18.45
83a -8.5101 100a 0.3224 3.2
86a -8.0973 102a 0.7268 10.15
87a -7.2954 111a 1.5401 5.14
87a -7.2954 112a 1.6024 3.82
88a -7.1498 110a 1.4814 7.92
88a -7.1498 112a 1.6024 1.09
91a -6.4766 117a 2.1070 2.47

Final results

Total Energy -1780.49669816 Eh
Final Single Point Energy -1780.39933815
CPCM Dielectric -0.0632319 Eh
Nuclear Repulsion 2341.51313149 Eh

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