GENERAL INFO

Title: /Principal_dataset/3f 3f-f_water__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328790
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C16H16N6O3S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 C22 1.664710
S2 C20 1.665507
H3 C11 1.084253
N4 H29 1.007598
N4 H30 1.019440
N4 C23 1.326788
N5 C17 1.331655
N5 H31 1.013609
N5 H32 1.008040
O6 C26 1.242733
O7 C16 1.243943
C8 H35 1.095106
C8 C12 1.517095
C8 C25 1.506065
C8 C15 1.513792
C9 H36 1.083653
C9 C11 1.382474
C9 C10 1.390275
C10 H37 1.083116
C10 C12 1.384950
C11 C13 1.389220
C12 C14 1.405085
C13 C14 1.389084
C13 H38 1.081684
C14 O39 1.355390
C15 C16 1.408348
C15 C17 1.383969
C16 N18 1.393751
C17 N19 1.369712
N18 C20 1.344108
N18 H34 1.011599
N19 C20 1.351418
N19 H28 1.011782
N21 H27 1.012261
N21 C23 1.372104
N21 C22 1.351696
C22 N24 1.345237
C23 C25 1.384804
N24 C26 1.391852
N24 H33 1.011716
C25 C26 1.413006
O39 C40 1.415644
C40 H42 1.093594
C40 H41 1.088754
C40 H43 1.093708

Solvation input

CPCM Dielectric -0.07751798Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1968.63330575 Eh
Nuclear Repulsion 2897.83067455 Eh
Electronic Energy -4866.46398030 Eh
One Electron Energy -8461.02038185 Eh
Two Electron Energy 3594.55640155 Eh
Potential Energy -3929.88141451 Eh
Kinetic Energy 1961.24810876 Eh
Virial Ratio 2.00376556

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.07964 -1.39927 0.68037
y 12.86905 -12.63169 0.23736
z 10.96589 -10.60658 0.35931
μ [Debye] 2.04665

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 -72.346967 0.00 0 0.0000
1 singlet -72.195375 4.12 33270 300.570 3.02E-03 1.65E-01 4.94E-02 2.72E-03 1.72E-01
2 singlet -72.194811 4.14 33394 299.457 9.70E-04 -8.45E-02 -4.85E-02 -7.70E-03 9.78E-02
3 singlet -72.189150 4.29 34637 288.715 4.76E-01 2.06 5.16E-01 2.52E-02 2.12
4 singlet -72.179380 4.56 36781 271.883 8.49E-02 -3.96E-01 4.61E-01 6.23E-01 8.71E-01
5 singlet -72.177461 4.61 37202 268.806 5.91E-02 4.59E-01 -3.40E-01 -4.43E-01 7.23E-01
6 singlet -72.174702 4.69 37808 264.500 2.21E-02 1.74E-01 3.68E-02 -4.01E-01 4.39E-01
7 singlet -72.174014 4.71 37958 263.449 1.18E-01 2.01E-01 9.35E-01 -3.39E-01 1.01
8 singlet -72.171157 4.78 38586 259.167 3.82E-02 1.70E-01 -4.75E-01 -2.66E-01 5.71E-01
9 singlet -72.169052 4.84 39048 256.101 2.35E-01 9.09E-02 -9.84E-01 -1.00 1.41
10 singlet -72.168683 4.85 39129 255.570 9.22E-03 2.49E-01 8.74E-02 8.84E-02 2.78E-01
11 singlet -72.165318 4.94 39867 250.836 1.57E-01 -1.09 -3.09E-02 -3.38E-01 1.14
12 singlet -72.163269 5.00 40317 248.038 2.67E-02 4.09E-01 1.88E-01 -1.25E-01 4.67E-01
13 singlet -72.161877 5.04 40622 246.172 1.34E-03 -6.02E-02 1.80E-02 8.33E-02 1.04E-01
14 singlet -72.160207 5.08 40989 243.972 3.32E-02 3.28E-01 3.48E-01 -1.94E-01 5.16E-01
15 singlet -72.159114 5.11 41229 242.552 2.56E-03 1.21E-02 1.11E-01 8.90E-02 1.43E-01
16 singlet -72.158976 5.12 41259 242.373 2.57E-03 1.32E-01 -5.43E-02 -4.21E-03 1.43E-01
17 singlet -72.158268 5.13 41414 241.464 3.39E-03 -1.32E-01 -9.42E-02 2.50E-02 1.64E-01
18 singlet -72.156431 5.18 41817 239.137 2.40E-02 -2.05E-01 -3.28E-01 -1.99E-01 4.35E-01
19 singlet -72.154457 5.24 42251 236.685 5.44E-03 -1.87E-02 2.01E-01 -3.71E-02 2.05E-01
20 singlet -72.153865 5.25 42381 235.959 2.24E-03 5.73E-02 -1.18E-01 -3.21E-03 1.32E-01
21 singlet -72.152543 5.29 42671 234.354 1.43E-02 2.83E-01 6.21E-02 -1.62E-01 3.32E-01
22 singlet -72.149811 5.36 43271 231.106 1.92E-01 1.02 6.09E-01 1.91E-01 1.21
23 singlet -72.148924 5.39 43465 230.072 2.71E-02 -1.42E-01 3.35E-01 2.69E-01 4.53E-01
24 singlet -72.146386 5.46 44022 227.160 1.86E-01 1.14 1.06E-01 -2.65E-01 1.17
25 singlet -72.144940 5.50 44340 225.535 8.54E-02 -1.14E-02 5.74E-01 5.51E-01 7.96E-01
26 singlet -72.144574 5.51 44420 225.127 4.44E-03 -1.27E-01 -1.24E-01 3.44E-02 1.81E-01
27 singlet -72.144047 5.52 44536 224.542 6.98E-03 3.47E-02 -2.94E-02 2.22E-01 2.27E-01
28 singlet -72.142250 5.57 44930 222.571 1.34E-02 -1.03E-01 2.87E-01 7.26E-02 3.13E-01
29 singlet -72.141785 5.58 45032 222.066 3.80E-03 -1.16E-01 7.41E-02 -9.38E-02 1.66E-01
30 singlet -72.141375 5.59 45122 221.623 1.23E-02 -5.72E-02 3.68E-02 -2.92E-01 3.00E-01
31 singlet -72.140601 5.62 45292 220.793 1.22E-02 3.10E-02 1.52E-01 2.53E-01 2.97E-01
32 singlet -72.140060 5.63 45410 220.216 4.38E-02 4.13E-02 -5.32E-01 1.81E-01 5.63E-01
33 singlet -72.139314 5.65 45574 219.424 6.27E-02 -7.68E-02 -4.16E-01 5.23E-01 6.73E-01
34 singlet -72.139018 5.66 45639 219.112 6.76E-03 -6.19E-02 1.13E-01 -1.79E-01 2.20E-01
35 singlet -72.136849 5.72 46115 216.850 8.02E-03 -1.22E-01 1.12E-01 1.72E-01 2.39E-01
36 singlet -72.136065 5.74 46287 216.044 1.93E-02 -2.80E-02 1.07E-01 3.53E-01 3.70E-01
37 singlet -72.135746 5.75 46357 215.718 4.32E-03 -2.75E-02 -3.77E-02 1.68E-01 1.75E-01
38 singlet -72.135268 5.76 46462 215.231 1.29E-02 -2.07E-01 -1.92E-01 1.08E-01 3.02E-01
39 singlet -72.134499 5.78 46631 214.452 7.45E-03 1.73E-01 7.64E-02 1.29E-01 2.29E-01
40 singlet -72.134141 5.79 46710 214.091 3.62E-02 4.76E-01 5.75E-02 1.57E-01 5.05E-01
41 singlet -72.132604 5.83 47047 212.556 1.57E-02 -1.36E-02 -5.19E-02 3.27E-01 3.32E-01
42 singlet -72.131842 5.85 47214 211.803 5.34E-02 -1.37E-02 5.83E-01 1.79E-01 6.10E-01
43 singlet -72.130887 5.88 47424 210.867 5.21E-03 -1.80E-01 -3.52E-02 5.06E-02 1.90E-01
44 singlet -72.130492 5.89 47511 210.482 2.63E-02 3.31E-01 1.45E-01 2.26E-01 4.27E-01
45 singlet -72.129931 5.91 47634 209.938 7.58E-02 7.01E-01 -6.54E-02 1.66E-01 7.24E-01
46 singlet -72.129184 5.93 47798 209.217 1.45E-02 -4.76E-02 2.85E-01 -1.29E-01 3.16E-01
47 singlet -72.128616 5.94 47922 208.673 1.67E-02 -2.67E-01 -4.57E-02 -2.04E-01 3.39E-01
48 singlet -72.128137 5.95 48027 208.217 1.24E-01 8.95E-02 -6.70E-01 6.28E-01 9.23E-01
49 singlet -72.127039 5.98 48268 207.177 5.83E-02 -1.35E-01 4.77E-01 -3.89E-01 6.31E-01
50 singlet -72.125302 6.03 48649 205.554 1.09E-02 1.52E-01 -6.05E-02 2.17E-01 2.72E-01
51 singlet -72.125171 6.04 48678 205.432 6.73E-03 1.21E-01 1.39E-01 -1.06E-01 2.13E-01
52 singlet -72.125044 6.04 48706 205.315 3.05E-02 2.89E-01 -2.76E-01 2.14E-01 4.54E-01
53 singlet -72.124392 6.06 48849 204.714 3.41E-03 1.29E-01 7.59E-02 -2.02E-02 1.51E-01
54 singlet -72.124007 6.07 48934 204.360 9.47E-03 -2.18E-01 -1.13E-01 -5.84E-02 2.52E-01
55 singlet -72.122735 6.10 49213 203.201 1.28E-02 1.24E-01 4.90E-02 2.60E-01 2.92E-01
56 singlet -72.120714 6.16 49656 201.386 7.82E-04 6.72E-02 -2.59E-02 -3.69E-04 7.20E-02
57 singlet -72.120691 6.16 49662 201.365 1.03E-03 4.41E-02 -3.25E-02 -6.20E-02 8.27E-02
58 singlet -72.119904 6.18 49834 200.667 2.97E-02 -1.74E-01 1.52E-01 3.77E-01 4.43E-01
59 singlet -72.119715 6.18 49876 200.500 1.19E-02 -1.92E-02 2.63E-01 9.51E-02 2.80E-01
60 singlet -72.118349 6.22 50175 199.303 5.45E-03 4.02E-02 1.83E-01 -2.63E-02 1.89E-01
61 singlet -72.117923 6.23 50269 198.932 1.33E-02 5.72E-02 1.62E-01 -2.41E-01 2.96E-01
62 singlet -72.117263 6.25 50414 198.360 2.17E-02 -2.21E-01 2.98E-01 6.27E-02 3.76E-01
63 singlet -72.116846 6.26 50505 198.000 1.29E-02 2.59E-01 6.95E-02 1.11E-01 2.90E-01
64 singlet -72.116509 6.27 50579 197.711 4.04E-03 -8.33E-02 -2.80E-03 1.39E-01 1.62E-01
65 singlet -72.116100 6.28 50669 197.361 1.42E-02 2.95E-01 1.10E-02 -7.20E-02 3.04E-01
66 singlet -72.115735 6.29 50749 197.049 4.35E-03 6.37E-02 1.41E-01 6.49E-02 1.67E-01
67 singlet -72.115417 6.30 50819 196.779 1.05E-02 1.35E-01 3.50E-02 -2.21E-01 2.61E-01
68 singlet -72.114903 6.31 50932 196.343 1.99E-03 5.63E-02 9.01E-02 4.03E-02 1.13E-01
69 singlet -72.114201 6.33 51086 195.751 2.01E-03 5.95E-02 5.67E-02 7.88E-02 1.13E-01
70 singlet -72.114082 6.34 51112 195.650 4.93E-03 -8.11E-02 -9.29E-02 -1.28E-01 1.78E-01
71 singlet -72.113883 6.34 51156 195.483 2.38E-03 1.09E-01 -4.71E-02 -3.35E-02 1.23E-01
72 singlet -72.113492 6.35 51242 195.156 6.84E-03 -1.52E-01 7.21E-02 -1.24E-01 2.09E-01
73 singlet -72.113083 6.36 51331 194.815 8.13E-04 6.74E-02 2.54E-02 -4.36E-03 7.22E-02
74 singlet -72.112835 6.37 51386 194.608 3.58E-03 8.86E-02 -1.21E-01 1.83E-02 1.51E-01
75 singlet -72.112684 6.38 51419 194.483 5.59E-03 -1.14E-01 -3.69E-02 -1.46E-01 1.89E-01
76 singlet -72.111720 6.40 51630 193.686 3.96E-03 1.09E-01 1.07E-01 -4.17E-02 1.59E-01
77 singlet -72.110979 6.42 51793 193.078 8.41E-04 2.41E-02 -6.79E-02 1.17E-02 7.31E-02
78 singlet -72.110637 6.43 51868 192.799 1.39E-02 -2.57E-01 -1.41E-01 4.52E-02 2.97E-01
79 singlet -72.110193 6.44 51966 192.437 2.88E-03 1.16E-01 1.83E-02 -6.66E-02 1.35E-01
80 singlet -72.109786 6.45 52055 192.107 5.88E-03 5.55E-02 -1.01E-01 -1.54E-01 1.92E-01
81 singlet -72.109520 6.46 52113 191.891 9.22E-03 -1.73E-01 1.37E-01 9.48E-02 2.41E-01
82 singlet -72.108744 6.48 52284 191.266 1.03E-03 -7.74E-02 -9.83E-03 -2.05E-02 8.07E-02
83 singlet -72.108528 6.49 52331 191.093 1.38E-02 2.07E-01 -3.08E-02 2.07E-01 2.95E-01
84 singlet -72.107938 6.50 52461 190.621 2.73E-03 3.37E-02 -1.24E-01 -2.16E-02 1.30E-01
85 singlet -72.107428 6.52 52572 190.216 2.98E-03 -1.29E-01 2.88E-02 3.36E-02 1.36E-01
86 singlet -72.107001 6.53 52666 189.878 3.37E-02 1.98E-01 -4.12E-01 -3.95E-02 4.59E-01
87 singlet -72.106064 6.56 52872 189.139 2.60E-02 2.39E-01 -3.22E-01 -3.07E-02 4.02E-01
88 singlet -72.104125 6.61 53297 187.628 9.36E-02 7.57E-01 -3.41E-02 5.43E-02 7.60E-01
89 singlet -72.103775 6.62 53374 187.359 8.25E-02 -4.84E-01 1.47E-01 -5.02E-01 7.13E-01
90 singlet -72.103488 6.63 53437 187.138 2.99E-02 3.95E-01 -1.18E-01 -1.19E-01 4.29E-01
91 singlet -72.102364 6.66 53684 186.278 6.65E-02 2.06E-01 2.46E-01 -5.51E-01 6.38E-01
92 singlet -72.102187 6.66 53723 186.143 1.09E-01 1.94E-01 -7.42E-01 -2.86E-01 8.19E-01
93 singlet -72.102017 6.67 53760 186.014 5.22E-02 2.97E-02 5.53E-01 1.15E-01 5.65E-01
94 singlet -72.101813 6.67 53805 185.859 3.08E-02 2.43E-01 3.30E-01 -1.42E-01 4.34E-01
95 singlet -72.101117 6.69 53958 185.333 2.02E-01 -8.61E-02 1.08 -2.30E-01 1.11
96 singlet -72.100274 6.71 54143 184.700 8.84E-02 3.38E-01 5.23E-01 3.86E-01 7.33E-01
97 singlet -72.099906 6.72 54223 184.424 3.31E-02 3.30E-02 -1.47E-01 -4.22E-01 4.48E-01
98 singlet -72.099483 6.73 54316 184.109 7.66E-02 4.76E-01 1.00E-01 -4.77E-01 6.81E-01
99 singlet -72.099114 6.74 54397 183.835 1.10E-01 -5.43E-01 5.54E-01 -2.60E-01 8.18E-01
100 singlet -72.099047 6.75 54412 183.785 4.52E-02 -2.80E-01 -4.23E-01 -1.24E-01 5.23E-01
101 singlet -72.098378 6.76 54559 183.291 7.35E-02 1.12E-01 -5.44E-01 3.66E-01 6.66E-01
102 singlet -72.098240 6.77 54589 183.189 2.03E-01 4.80E-02 9.54E-01 -5.59E-01 1.10
103 singlet -72.098145 6.77 54610 183.119 4.90E-02 -6.10E-02 3.00E-01 -4.49E-01 5.43E-01
104 singlet -72.097775 6.78 54691 182.847 1.10E-01 5.67E-01 -4.90E-02 -5.84E-01 8.16E-01
105 singlet -72.097481 6.79 54755 182.632 1.07E-02 2.31E-01 -8.89E-02 -5.55E-02 2.53E-01
106 singlet -72.097199 6.80 54817 182.426 1.03E-01 7.57E-02 -6.10E-01 4.94E-01 7.89E-01
107 singlet -72.096833 6.81 54898 182.159 5.93E-02 -3.75E-01 4.63E-01 -2.41E-02 5.96E-01
108 singlet -72.096523 6.81 54966 181.933 2.02E-01 6.12E-01 -9.06E-01 -1.31E-01 1.10
109 singlet -72.096125 6.83 55053 181.645 1.08E-02 1.67E-01 -9.57E-02 -1.65E-01 2.54E-01
110 singlet -72.095955 6.83 55090 181.522 2.99E-02 -2.74E-01 -1.63E-01 -2.77E-01 4.23E-01
111 singlet -72.095750 6.84 55136 181.373 2.89E-03 7.47E-02 6.20E-02 8.87E-02 1.31E-01
112 singlet -72.095509 6.84 55188 181.200 4.10E-02 -3.22E-01 3.75E-01 -7.60E-03 4.94E-01
113 singlet -72.095212 6.85 55253 180.986 1.39E-01 7.66E-02 -8.52E-01 3.14E-01 9.12E-01
114 singlet -72.094820 6.86 55339 180.705 9.14E-02 4.22E-01 5.45E-01 -2.61E-01 7.37E-01
115 singlet -72.094483 6.87 55413 180.463 2.14E-02 -1.35E-01 -1.64E-01 2.85E-01 3.56E-01
116 singlet -72.094396 6.87 55433 180.401 1.05E-02 4.35E-02 1.12E-01 -2.19E-01 2.50E-01
117 singlet -72.093936 6.89 55534 180.073 1.35E-02 9.94E-02 2.57E-01 6.76E-02 2.83E-01
118 singlet -72.093730 6.89 55579 179.927 3.27E-02 1.44E-01 2.15E-01 3.55E-01 4.40E-01
119 singlet -72.093554 6.90 55617 179.802 3.95E-02 1.20E-01 -3.25E-01 3.37E-01 4.83E-01
120 singlet -72.093499 6.90 55630 179.762 3.83E-02 -2.68E-02 -2.31E-01 4.15E-01 4.76E-01
121 singlet -72.092851 6.91 55772 179.304 1.10E-02 -1.27E-01 -2.24E-02 2.20E-01 2.55E-01
122 singlet -72.092091 6.94 55938 178.770 1.39E-02 2.38E-01 -1.57E-01 -1.40E-02 2.86E-01
123 singlet -72.091700 6.95 56024 178.496 5.37E-03 1.54E-01 5.59E-02 6.78E-02 1.77E-01
124 singlet -72.091247 6.96 56124 178.180 5.39E-02 4.31E-01 -3.46E-01 9.98E-02 5.62E-01
125 singlet -72.091072 6.96 56162 178.058 1.04E-01 4.32E-01 -5.30E-01 3.76E-01 7.81E-01
126 singlet -72.091011 6.96 56176 178.015 1.92E-02 6.66E-02 -3.14E-01 9.64E-02 3.35E-01
127 singlet -72.090832 6.97 56215 177.891 3.53E-02 1.73E-01 9.02E-02 4.10E-01 4.54E-01
128 singlet -72.090213 6.99 56351 177.462 7.93E-02 4.91E-01 1.26E-01 4.53E-01 6.80E-01
129 singlet -72.090012 6.99 56395 177.323 1.14E-02 -2.07E-01 5.20E-02 -1.46E-01 2.58E-01
130 singlet -72.089459 7.01 56516 176.942 3.74E-03 8.32E-02 -8.12E-02 9.11E-02 1.47E-01
131 singlet -72.088778 7.03 56666 176.476 1.04E-01 7.32E-01 2.61E-01 -6.43E-02 7.80E-01
132 singlet -72.088534 7.03 56719 176.309 7.03E-02 4.35E-01 1.99E-01 4.23E-01 6.38E-01
133 singlet -72.088099 7.04 56815 176.013 2.54E-02 -2.32E-01 -2.32E-01 -1.97E-01 3.83E-01
134 singlet -72.087564 7.06 56932 175.650 9.15E-03 -2.25E-01 3.50E-03 -4.29E-02 2.30E-01
135 singlet -72.087079 7.07 57039 175.322 1.91E-02 -2.44E-01 4.68E-02 -2.20E-01 3.32E-01
136 singlet -72.086993 7.07 57057 175.264 2.12E-03 -7.27E-02 -8.34E-02 2.17E-03 1.10E-01
137 singlet -72.086861 7.08 57086 175.175 1.85E-02 1.42E-01 -1.32E-01 2.63E-01 3.27E-01
138 singlet -72.086012 7.10 57273 174.605 2.38E-02 3.06E-01 1.93E-01 -7.65E-02 3.70E-01
139 singlet -72.085922 7.10 57292 174.545 2.02E-02 2.18E-01 6.92E-02 -2.52E-01 3.41E-01
140 singlet -72.085439 7.12 57398 174.223 1.15E-02 2.32E-01 -5.31E-02 9.59E-02 2.57E-01
141 singlet -72.085034 7.13 57487 173.953 3.74E-02 -6.31E-02 -4.23E-01 1.78E-01 4.63E-01
142 singlet -72.084981 7.13 57499 173.918 1.02E-02 2.43E-02 1.03E-01 2.17E-01 2.41E-01
143 singlet -72.083872 7.16 57742 173.185 8.15E-03 -1.93E-01 8.27E-02 -4.77E-02 2.15E-01
144 singlet -72.082730 7.19 57993 172.437 1.56E-02 5.58E-02 2.25E-01 -1.86E-01 2.97E-01
145 singlet -72.082476 7.20 58049 172.270 6.90E-03 -9.42E-03 -1.89E-01 5.67E-02 1.97E-01
146 singlet -72.082186 7.20 58112 172.082 7.27E-03 6.00E-02 -2.66E-02 -1.92E-01 2.03E-01
147 singlet -72.081789 7.22 58199 171.825 2.68E-03 5.40E-02 1.00E-01 4.69E-02 1.23E-01
148 singlet -72.081266 7.23 58314 171.486 3.79E-03 -9.62E-02 3.86E-02 1.03E-01 1.46E-01
149 singlet -72.081069 7.24 58358 171.359 2.08E-03 -4.83E-02 -3.78E-02 -8.95E-02 1.08E-01
150 singlet -72.080534 7.25 58475 171.015 2.12E-03 -9.45E-02 2.68E-02 4.78E-02 1.09E-01
151 singlet -72.080029 7.26 58586 170.691 2.19E-02 -1.45E-01 -3.10E-01 7.42E-02 3.51E-01
152 singlet -72.079960 7.27 58601 170.648 2.10E-02 -9.74E-02 -2.47E-01 2.17E-01 3.43E-01
153 singlet -72.079649 7.27 58669 170.449 1.29E-02 -1.32E-01 -1.90E-01 1.37E-01 2.69E-01
154 singlet -72.079269 7.28 58753 170.207 1.36E-02 1.93E-01 1.68E-01 1.03E-01 2.76E-01
155 singlet -72.078773 7.30 58862 169.892 8.05E-03 3.04E-02 -2.06E-01 3.99E-02 2.12E-01
156 singlet -72.078742 7.30 58868 169.873 2.67E-02 2.53E-01 -1.65E-01 -2.40E-01 3.86E-01
157 singlet -72.078593 7.30 58901 169.779 1.44E-02 -2.36E-01 1.22E-01 -1.00E-01 2.84E-01
158 singlet -72.078142 7.31 59000 169.493 1.30E-02 9.78E-02 -2.23E-01 -1.14E-01 2.69E-01
159 singlet -72.078106 7.32 59008 169.471 8.23E-03 1.34E-01 -9.68E-02 1.36E-01 2.14E-01
160 singlet -72.077067 7.34 59236 168.818 8.58E-03 3.88E-02 1.71E-01 -1.29E-01 2.18E-01
161 singlet -72.076982 7.35 59254 168.765 1.41E-01 4.56E-01 -7.24E-01 2.29E-01 8.86E-01
162 singlet -72.076653 7.36 59327 168.560 3.50E-02 -2.59E-01 3.07E-01 -1.80E-01 4.41E-01
163 singlet -72.076038 7.37 59462 168.177 2.87E-03 2.23E-03 -1.09E-01 6.34E-02 1.26E-01
164 singlet -72.075940 7.37 59483 168.117 9.02E-03 1.25E-01 -1.63E-01 8.62E-02 2.23E-01
165 singlet -72.075664 7.38 59544 167.945 5.48E-03 5.11E-02 -1.57E-01 5.33E-02 1.74E-01
166 singlet -72.075476 7.39 59585 167.829 9.47E-03 6.89E-02 -9.03E-02 1.98E-01 2.28E-01
167 singlet -72.075131 7.40 59661 167.616 1.72E-02 -2.38E-01 1.79E-01 7.93E-02 3.08E-01
168 singlet -72.075061 7.40 59676 167.573 1.56E-02 2.18E-01 -1.67E-01 -1.03E-01 2.93E-01
169 singlet -72.074714 7.41 59752 167.359 1.76E-03 8.94E-02 2.70E-02 -3.16E-02 9.86E-02
170 singlet -72.074557 7.41 59787 167.263 1.25E-02 -2.02E-01 -5.89E-03 -1.67E-01 2.62E-01
171 singlet -72.074382 7.42 59825 167.156 9.93E-03 2.42E-03 1.64E-01 -1.66E-01 2.33E-01
172 singlet -72.074119 7.42 59883 166.994 1.55E-02 2.64E-01 4.24E-02 1.17E-01 2.92E-01
173 singlet -72.073494 7.44 60020 166.613 3.41E-03 6.01E-02 9.65E-02 -7.62E-02 1.36E-01
174 singlet -72.073435 7.44 60033 166.577 3.04E-03 -7.14E-02 9.00E-02 5.89E-02 1.29E-01
175 singlet -72.072816 7.46 60169 166.201 5.34E-03 1.35E-01 9.85E-02 -3.57E-02 1.71E-01
176 singlet -72.072549 7.47 60227 166.039 8.16E-03 1.61E-01 4.14E-02 1.29E-01 2.11E-01
177 singlet -72.072229 7.48 60298 165.846 6.10E-03 -1.37E-01 1.00E-01 6.57E-02 1.82E-01
178 singlet -72.072060 7.48 60335 165.743 3.12E-03 6.86E-02 5.93E-02 9.40E-02 1.30E-01
179 singlet -72.072038 7.48 60340 165.731 2.41E-02 -2.99E-01 1.95E-01 -5.94E-02 3.62E-01
180 singlet -72.071863 7.49 60378 165.625 2.26E-03 2.78E-03 1.27E-02 1.10E-01 1.11E-01
181 singlet -72.071591 7.49 60438 165.461 4.44E-03 8.84E-02 -7.98E-02 1.00E-01 1.55E-01
182 singlet -72.071291 7.50 60504 165.281 1.03E-02 8.32E-02 -2.22E-01 1.71E-03 2.37E-01
183 singlet -72.070655 7.52 60643 164.901 2.84E-03 2.13E-02 3.13E-02 1.18E-01 1.24E-01
184 singlet -72.070337 7.53 60713 164.711 1.10E-02 -1.35E-01 8.80E-02 1.84E-01 2.45E-01
185 singlet -72.069521 7.55 60892 164.227 5.17E-03 -8.04E-02 -1.30E-01 6.71E-02 1.67E-01
186 singlet -72.069335 7.55 60933 164.117 1.26E-02 1.71E-01 1.57E-01 -1.19E-01 2.61E-01
187 singlet -72.069257 7.56 60950 164.071 2.06E-02 -2.59E-01 9.52E-02 1.87E-01 3.33E-01
188 singlet -72.069113 7.56 60982 163.986 3.43E-03 -1.28E-01 1.83E-02 -4.02E-02 1.36E-01
189 singlet -72.068893 7.57 61030 163.856 9.94E-03 1.66E-01 1.07E-01 -1.19E-01 2.31E-01
190 singlet -72.067948 7.59 61237 163.301 1.54E-02 1.82E-01 1.39E-01 1.74E-01 2.88E-01
191 singlet -72.067702 7.60 61291 163.157 9.58E-03 -1.28E-01 -1.76E-01 -6.09E-02 2.26E-01
192 singlet -72.067372 7.61 61364 162.965 6.59E-03 1.58E-01 -1.87E-02 9.98E-02 1.88E-01
193 singlet -72.066712 7.63 61508 162.581 5.16E-03 -1.41E-01 -5.79E-02 -6.57E-02 1.66E-01
194 singlet -72.066580 7.63 61537 162.504 4.21E-02 -4.39E-01 -1.60E-01 8.07E-02 4.74E-01
195 singlet -72.066200 7.64 61621 162.284 1.83E-02 -2.93E-01 7.37E-02 8.03E-02 3.13E-01
196 singlet -72.065766 7.65 61716 162.034 7.44E-03 1.08E-01 -1.62E-01 -3.85E-02 1.99E-01
197 singlet -72.065730 7.65 61724 162.013 1.38E-02 1.01E-01 -2.12E-01 1.35E-01 2.71E-01
198 singlet -72.065114 7.67 61859 161.659 1.01E-02 1.57E-01 8.58E-02 1.48E-01 2.32E-01
199 singlet -72.064560 7.68 61981 161.342 2.78E-03 6.18E-02 3.72E-02 9.77E-02 1.21E-01
200 singlet -72.064326 7.69 62032 161.208 7.23E-03 4.53E-02 8.44E-02 1.70E-01 1.96E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.12Osc. strength : 3.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7112 105a -1.0851 48.32
100a -6.7112 106a -0.8943 29.67
100a -6.7112 108a -0.5999 1.63
101a -6.6916 105a -1.0851 12.51
101a -6.6916 106a -0.8943 4.25
104a -6.1211 105a -1.0851 1.41

2 singlet∆E (eV): 4.14Osc. strength : 9.70E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7112 105a -1.0851 10.43
100a -6.7112 106a -0.8943 5.36
101a -6.6916 105a -1.0851 40.35
101a -6.6916 106a -0.8943 36.35
101a -6.6916 108a -0.5999 1.35
103a -6.3582 105a -1.0851 1.76
103a -6.3582 106a -0.8943 1.13

3 singlet∆E (eV): 4.29Osc. strength : 4.76E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7112 105a -1.0851 1.1
104a -6.1211 105a -1.0851 94.67

4 singlet∆E (eV): 4.56Osc. strength : 8.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.5571 105a -1.0851 1.68
103a -6.3582 105a -1.0851 3.16
104a -6.1211 106a -0.8943 78.12
104a -6.1211 108a -0.5999 12.24

5 singlet∆E (eV): 4.61Osc. strength : 5.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.6916 105a -1.0851 1.21
103a -6.3582 105a -1.0851 87.35
103a -6.3582 106a -0.8943 4.7
104a -6.1211 106a -0.8943 3.05

6 singlet∆E (eV): 4.69Osc. strength : 2.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.5571 107a -0.6119 2.06
104a -6.1211 106a -0.8943 10.01
104a -6.1211 107a -0.6119 31.07
104a -6.1211 108a -0.5999 48.74

7 singlet∆E (eV): 4.71Osc. strength : 1.18E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 105a -1.0851 1.29
97a -7.3279 108a -0.5999 2.07
102a -6.5571 106a -0.8943 1.32
104a -6.1211 106a -0.8943 3.22
104a -6.1211 107a -0.6119 56.3
104a -6.1211 108a -0.5999 30.49

8 singlet∆E (eV): 4.78Osc. strength : 3.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.5571 105a -1.0851 4.45
103a -6.3582 105a -1.0851 3.74
103a -6.3582 106a -0.8943 68.64
103a -6.3582 107a -0.6119 10.87
103a -6.3582 108a -0.5999 7.68
104a -6.1211 107a -0.6119 1.03

9 singlet∆E (eV): 4.84Osc. strength : 2.35E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 105a -1.0851 1.51
102a -6.5571 105a -1.0851 80.93
103a -6.3582 107a -0.6119 8.64

10 singlet∆E (eV): 4.85Osc. strength : 9.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.6916 107a -0.6119 1.31
102a -6.5571 105a -1.0851 4.9
103a -6.3582 106a -0.8943 18.24
103a -6.3582 107a -0.6119 65.52
103a -6.3582 108a -0.5999 3.31

11 singlet∆E (eV): 4.94Osc. strength : 1.57E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.5571 106a -0.8943 79.87
102a -6.5571 108a -0.5999 11.02

12 singlet∆E (eV): 5.00Osc. strength : 2.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1271 108a -0.5999 1.33
100a -6.7112 108a -0.5999 2.29
102a -6.5571 106a -0.8943 2.67
102a -6.5571 107a -0.6119 17.86
102a -6.5571 108a -0.5999 17.39
103a -6.3582 106a -0.8943 1.59
103a -6.3582 107a -0.6119 3.4
103a -6.3582 108a -0.5999 46.95

13 singlet∆E (eV): 5.04Osc. strength : 1.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2575 108a -0.5999 1.1
102a -6.5571 107a -0.6119 43.08
102a -6.5571 108a -0.5999 8.89
103a -6.3582 106a -0.8943 1.09
103a -6.3582 107a -0.6119 5.67
103a -6.3582 108a -0.5999 33.57
104a -6.1211 108a -0.5999 1.35

14 singlet∆E (eV): 5.08Osc. strength : 3.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2575 107a -0.6119 1.53
99a -7.1271 107a -0.6119 1.74
100a -6.7112 108a -0.5999 1.31
101a -6.6916 107a -0.6119 1.1
102a -6.5571 106a -0.8943 8.6
102a -6.5571 107a -0.6119 27.67
102a -6.5571 108a -0.5999 47.05
103a -6.3582 108a -0.5999 4.21
104a -6.1211 107a -0.6119 1.36

15 singlet∆E (eV): 5.11Osc. strength : 2.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1271 112a 0.1460 1.3
100a -6.7112 107a -0.6119 3.36
100a -6.7112 108a -0.5999 2.81
101a -6.6916 107a -0.6119 29.49
101a -6.6916 108a -0.5999 2.96
103a -6.3582 107a -0.6119 1.75
103a -6.3582 109a -0.1956 4.74
103a -6.3582 110a -0.1083 2.62
104a -6.1211 109a -0.1956 43.04

16 singlet∆E (eV): 5.12Osc. strength : 2.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7112 107a -0.6119 9.99
101a -6.6916 106a -0.8943 1.37
101a -6.6916 107a -0.6119 36.87
101a -6.6916 108a -0.5999 9.27
103a -6.3582 107a -0.6119 1.02
103a -6.3582 108a -0.5999 1.24
103a -6.3582 109a -0.1956 1.18
104a -6.1211 109a -0.1956 34.15

17 singlet∆E (eV): 5.13Osc. strength : 3.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7112 106a -0.8943 4.96
100a -6.7112 107a -0.6119 8.84
100a -6.7112 108a -0.5999 57.43
101a -6.6916 106a -0.8943 1.04
101a -6.6916 107a -0.6119 3.93
101a -6.6916 108a -0.5999 11.93
102a -6.5571 108a -0.5999 4.75
104a -6.1211 109a -0.1956 1.79

18 singlet∆E (eV): 5.18Osc. strength : 2.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2575 112a 0.1460 1.1
99a -7.1271 112a 0.1460 5.47
102a -6.5571 111a 0.0944 2.01
103a -6.3582 109a -0.1956 22.86
103a -6.3582 110a -0.1083 9.35
103a -6.3582 112a 0.1460 2.58
104a -6.1211 109a -0.1956 12.36
104a -6.1211 110a -0.1083 30.81
104a -6.1211 112a 0.1460 2.37

19 singlet∆E (eV): 5.24Osc. strength : 5.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1271 112a 0.1460 3.29
101a -6.6916 106a -0.8943 1.12
103a -6.3582 109a -0.1956 12.95
103a -6.3582 110a -0.1083 6.13
104a -6.1211 109a -0.1956 2.75
104a -6.1211 110a -0.1083 59.89
104a -6.1211 112a 0.1460 1.47

20 singlet∆E (eV): 5.25Osc. strength : 2.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1271 105a -1.0851 1.95
100a -6.7112 105a -1.0851 6.91
100a -6.7112 106a -0.8943 8.74
101a -6.6916 105a -1.0851 36.34
101a -6.6916 106a -0.8943 41.07
103a -6.3582 109a -0.1956 1.14

21 singlet∆E (eV): 5.29Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7112 105a -1.0851 30.5
100a -6.7112 106a -0.8943 46.54
100a -6.7112 107a -0.6119 1.56
100a -6.7112 108a -0.5999 2.93
101a -6.6916 105a -1.0851 5.36
101a -6.6916 106a -0.8943 9.85

22 singlet∆E (eV): 5.36Osc. strength : 1.92E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 105a -1.0851 1.35
97a -7.3279 106a -0.8943 3.72
99a -7.1271 105a -1.0851 83.36
99a -7.1271 106a -0.8943 2.11
100a -6.7112 106a -0.8943 1.66

23 singlet∆E (eV): 5.39Osc. strength : 2.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.5571 109a -0.1956 18.04
102a -6.5571 110a -0.1083 9.74
103a -6.3582 109a -0.1956 1.87
103a -6.3582 110a -0.1083 1.3
104a -6.1211 111a 0.0944 60.71

24 singlet∆E (eV): 5.46Osc. strength : 1.86E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 106a -0.8943 6.3
98a -7.2575 105a -1.0851 76.42
98a -7.2575 106a -0.8943 5.66
99a -7.1271 105a -1.0851 2.01
103a -6.3582 109a -0.1956 1.08

25 singlet∆E (eV): 5.50Osc. strength : 8.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 105a -1.0851 41.39
98a -7.2575 106a -0.8943 4.05
99a -7.1271 105a -1.0851 3.35
99a -7.1271 106a -0.8943 21.56
104a -6.1211 112a 0.1460 20.57

26 singlet∆E (eV): 5.51Osc. strength : 4.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2575 105a -1.0851 1.92
99a -7.1271 106a -0.8943 1.95
103a -6.3582 109a -0.1956 27.31
103a -6.3582 110a -0.1083 41.61
103a -6.3582 111a 0.0944 1.15
103a -6.3582 113a 0.2488 12.27
103a -6.3582 114a 0.3566 1.39
104a -6.1211 112a 0.1460 1.42

27 singlet∆E (eV): 5.52Osc. strength : 6.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 105a -1.0851 14.62
98a -7.2575 106a -0.8943 3.86
98a -7.2575 112a 0.1460 1.53
99a -7.1271 106a -0.8943 1.26
103a -6.3582 110a -0.1083 3.32
104a -6.1211 111a 0.0944 3.57
104a -6.1211 112a 0.1460 63.97

28 singlet∆E (eV): 5.57Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 105a -1.0851 1.86
98a -7.2575 106a -0.8943 1.02
99a -7.1271 106a -0.8943 1.07
99a -7.1271 108a -0.5999 2.09
100a -6.7112 107a -0.6119 2.62
100a -6.7112 108a -0.5999 12.98
101a -6.6916 107a -0.6119 8.25
101a -6.6916 108a -0.5999 57.56
101a -6.6916 109a -0.1956 1.64
101a -6.6916 110a -0.1083 1.2

29 singlet∆E (eV): 5.58Osc. strength : 3.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1271 106a -0.8943 4.02
99a -7.1271 107a -0.6119 1.82
99a -7.1271 108a -0.5999 1.08
100a -6.7112 107a -0.6119 60.8
100a -6.7112 108a -0.5999 13.28
100a -6.7112 111a 0.0944 1.04
101a -6.6916 107a -0.6119 10.44

30 singlet∆E (eV): 5.59Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 105a -1.0851 7.27
97a -7.3279 109a -0.1956 1.37
98a -7.2575 105a -1.0851 1.07
98a -7.2575 106a -0.8943 5.33
99a -7.1271 106a -0.8943 22.43
99a -7.1271 108a -0.5999 2.6
100a -6.7112 107a -0.6119 4.46
101a -6.6916 108a -0.5999 2.96
101a -6.6916 109a -0.1956 1.15
101a -6.6916 110a -0.1083 1.39

31 singlet∆E (eV): 5.62Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 105a -1.0851 5.67
97a -7.3279 106a -0.8943 1.16
97a -7.3279 109a -0.1956 1.22
98a -7.2575 106a -0.8943 3.98
99a -7.1271 106a -0.8943 27.32
99a -7.1271 107a -0.6119 1.16
99a -7.1271 108a -0.5999 1.11
101a -6.6916 109a -0.1956 1.03
102a -6.5571 109a -0.1956 29.96
102a -6.5571 110a -0.1083 13.26

32 singlet∆E (eV): 5.63Osc. strength : 4.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1271 106a -0.8943 3.38
99a -7.1271 107a -0.6119 2.29
100a -6.7112 108a -0.5999 1.07
100a -6.7112 109a -0.1956 2.64
100a -6.7112 110a -0.1083 2.07
100a -6.7112 111a 0.0944 4.79
101a -6.6916 108a -0.5999 5.77
101a -6.6916 109a -0.1956 24.7
101a -6.6916 110a -0.1083 19.54
101a -6.6916 111a 0.0944 14.07

33 singlet∆E (eV): 5.65Osc. strength : 6.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3558 107a -0.6119 1.07
99a -7.1271 107a -0.6119 8.63
100a -6.7112 107a -0.6119 1.06
100a -6.7112 109a -0.1956 20.51
100a -6.7112 110a -0.1083 18.72
100a -6.7112 111a 0.0944 19.83
100a -6.7112 112a 0.1460 1.82
100a -6.7112 113a 0.2488 1.73
100a -6.7112 115a 0.5839 2.4
101a -6.6916 109a -0.1956 1.36

34 singlet∆E (eV): 5.66Osc. strength : 6.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4389 107a -0.6119 1.73
95a -8.3558 107a -0.6119 5.5
97a -7.3279 107a -0.6119 3.81
98a -7.2575 107a -0.6119 7.07
99a -7.1271 106a -0.8943 1.2
99a -7.1271 107a -0.6119 49.81
99a -7.1271 108a -0.5999 3.67
100a -6.7112 107a -0.6119 2.28
100a -6.7112 108a -0.5999 1.32
100a -6.7112 109a -0.1956 2.21

35 singlet∆E (eV): 5.72Osc. strength : 8.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 105a -1.0851 14.78
98a -7.2575 105a -1.0851 6.28
98a -7.2575 106a -0.8943 63.31
98a -7.2575 108a -0.5999 1.43
99a -7.1271 106a -0.8943 2.46
99a -7.1271 108a -0.5999 1.76
102a -6.5571 105a -1.0851 1.14
104a -6.1211 114a 0.3566 1.24

36 singlet∆E (eV): 5.74Osc. strength : 1.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.2959 108a -0.5999 2.61
97a -7.3279 105a -1.0851 3.21
97a -7.3279 107a -0.6119 1.85
98a -7.2575 107a -0.6119 2.48
98a -7.2575 108a -0.5999 1.25
99a -7.1271 106a -0.8943 4.25
99a -7.1271 107a -0.6119 6.2
99a -7.1271 108a -0.5999 69.34
101a -6.6916 108a -0.5999 1.97

37 singlet∆E (eV): 5.75Osc. strength : 4.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 106a -0.8943 1.34
98a -7.2575 106a -0.8943 1.56
104a -6.1211 113a 0.2488 29.13
104a -6.1211 114a 0.3566 57.45
104a -6.1211 115a 0.5839 1.48

38 singlet∆E (eV): 5.76Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 105a -1.0851 1.44
97a -7.3279 106a -0.8943 58.94
98a -7.2575 105a -1.0851 6.07
98a -7.2575 107a -0.6119 3.82
99a -7.1271 105a -1.0851 2.23
102a -6.5571 110a -0.1083 1.11
102a -6.5571 111a 0.0944 1.63
104a -6.1211 113a 0.2488 13.9

39 singlet∆E (eV): 5.78Osc. strength : 7.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 106a -0.8943 3.85
98a -7.2575 106a -0.8943 1.33
102a -6.5571 109a -0.1956 11.7
102a -6.5571 110a -0.1083 37.7
102a -6.5571 111a 0.0944 3.61
104a -6.1211 111a 0.0944 20.29
104a -6.1211 112a 0.1460 3.21
104a -6.1211 114a 0.3566 3.33

40 singlet∆E (eV): 5.79Osc. strength : 3.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 106a -0.8943 12.52
98a -7.2575 105a -1.0851 1.03
102a -6.5571 110a -0.1083 5.58
102a -6.5571 111a 0.0944 4.44
103a -6.3582 111a 0.0944 4.73
103a -6.3582 113a 0.2488 1
104a -6.1211 110a -0.1083 1.15
104a -6.1211 111a 0.0944 2.69
104a -6.1211 112a 0.1460 1.19
104a -6.1211 113a 0.2488 35.84

41 singlet∆E (eV): 5.83Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.3582 109a -0.1956 2.78
103a -6.3582 111a 0.0944 48.92
103a -6.3582 113a 0.2488 23.09
103a -6.3582 115a 0.5839 3.6
103a -6.3582 116a 0.6751 1.33
104a -6.1211 113a 0.2488 2.44
104a -6.1211 114a 0.3566 7.43

42 singlet∆E (eV): 5.85Osc. strength : 5.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.2959 105a -1.0851 1.78
96a -8.2959 107a -0.6119 1.07
96a -8.2959 108a -0.5999 5.41
97a -7.3279 106a -0.8943 1.75
97a -7.3279 107a -0.6119 18.7
97a -7.3279 108a -0.5999 8.76
98a -7.2575 107a -0.6119 16.88
98a -7.2575 108a -0.5999 22.1
99a -7.1271 107a -0.6119 1.64
102a -6.5571 112a 0.1460 1.49

43 singlet∆E (eV): 5.88Osc. strength : 5.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.5571 111a 0.0944 5.46
103a -6.3582 109a -0.1956 4.83
103a -6.3582 110a -0.1083 7
103a -6.3582 111a 0.0944 26.61
103a -6.3582 112a 0.1460 7.2
103a -6.3582 113a 0.2488 35.88
103a -6.3582 114a 0.3566 3.47
103a -6.3582 115a 0.5839 2.06

44 singlet∆E (eV): 5.89Osc. strength : 2.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2575 110a -0.1083 1.89
99a -7.1271 109a -0.1956 4.67
102a -6.5571 109a -0.1956 1.28
102a -6.5571 110a -0.1083 1.82
102a -6.5571 111a 0.0944 35.94
102a -6.5571 112a 0.1460 4.13
103a -6.3582 109a -0.1956 1.96
103a -6.3582 112a 0.1460 9.34
103a -6.3582 113a 0.2488 4.03
104a -6.1211 113a 0.2488 5.59

45 singlet∆E (eV): 5.91Osc. strength : 7.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 107a -0.6119 2.51
98a -7.2575 107a -0.6119 1.22
98a -7.2575 108a -0.5999 5.57
98a -7.2575 109a -0.1956 1.87
99a -7.1271 109a -0.1956 4.06
99a -7.1271 110a -0.1083 3.26
101a -6.6916 109a -0.1956 2.38
101a -6.6916 110a -0.1083 1.6
102a -6.5571 111a 0.0944 4.51
102a -6.5571 112a 0.1460 3.86

46 singlet∆E (eV): 5.93Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.2959 105a -1.0851 10.08
96a -8.2959 107a -0.6119 6.36
96a -8.2959 108a -0.5999 38.37
97a -7.3279 107a -0.6119 1.09
97a -7.3279 108a -0.5999 5.59
98a -7.2575 108a -0.5999 19.25
99a -7.1271 107a -0.6119 1.99
102a -6.5571 112a 0.1460 2.91

47 singlet∆E (eV): 5.94Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 111a 0.0944 1.22
97a -7.3279 112a 0.1460 1.72
98a -7.2575 108a -0.5999 2.86
98a -7.2575 109a -0.1956 1.33
99a -7.1271 110a -0.1083 1.34
102a -6.5571 110a -0.1083 1.09
102a -6.5571 112a 0.1460 71.89
103a -6.3582 113a 0.2488 1.03
104a -6.1211 114a 0.3566 2.22
104a -6.1211 115a 0.5839 3.1

48 singlet∆E (eV): 5.95Osc. strength : 1.24E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 105a -1.0851 4.41
94a -8.4389 106a -0.8943 1.89
95a -8.3558 107a -0.6119 2.32
97a -7.3279 107a -0.6119 10.65
97a -7.3279 108a -0.5999 2.46
98a -7.2575 107a -0.6119 41.57
98a -7.2575 108a -0.5999 11.47
99a -7.1271 107a -0.6119 11.71
102a -6.5571 108a -0.5999 1.61
102a -6.5571 112a 0.1460 1.49

49 singlet∆E (eV): 5.98Osc. strength : 5.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 105a -1.0851 2.72
94a -8.4389 106a -0.8943 1.07
95a -8.3558 106a -0.8943 1.36
95a -8.3558 107a -0.6119 3.52
96a -8.2959 105a -1.0851 1.66
97a -7.3279 107a -0.6119 40.99
97a -7.3279 108a -0.5999 14.16
98a -7.2575 107a -0.6119 1.95
98a -7.2575 108a -0.5999 11.4
99a -7.1271 107a -0.6119 4.76

50 singlet∆E (eV): 6.03Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.2959 108a -0.5999 2.9
97a -7.3279 108a -0.5999 10.9
98a -7.2575 107a -0.6119 1.09
98a -7.2575 108a -0.5999 2.14
101a -6.6916 109a -0.1956 20.76
101a -6.6916 110a -0.1083 13.79
103a -6.3582 111a 0.0944 1.63
103a -6.3582 112a 0.1460 2.57
103a -6.3582 113a 0.2488 1.13
103a -6.3582 114a 0.3566 27.08

51 singlet∆E (eV): 6.04Osc. strength : 6.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.2959 105a -1.0851 1.18
96a -8.2959 107a -0.6119 1.09
96a -8.2959 108a -0.5999 6.73
97a -7.3279 107a -0.6119 1.26
97a -7.3279 108a -0.5999 17.95
98a -7.2575 108a -0.5999 8.79
99a -7.1271 108a -0.5999 1.45
101a -6.6916 109a -0.1956 22.85
101a -6.6916 110a -0.1083 21.24
103a -6.3582 112a 0.1460 2.63

52 singlet∆E (eV): 6.04Osc. strength : 3.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 105a -1.0851 1.04
96a -8.2959 108a -0.5999 3.87
97a -7.3279 108a -0.5999 20
98a -7.2575 108a -0.5999 4.7
99a -7.1271 108a -0.5999 1.01
101a -6.6916 109a -0.1956 3.73
101a -6.6916 110a -0.1083 4.55
103a -6.3582 113a 0.2488 1.05
103a -6.3582 114a 0.3566 41.66
103a -6.3582 116a 0.6751 1.59

53 singlet∆E (eV): 6.06Osc. strength : 3.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 108a -0.5999 1.23
100a -6.7112 109a -0.1956 56.48
100a -6.7112 110a -0.1083 32.54
104a -6.1211 115a 0.5839 1.28

54 singlet∆E (eV): 6.07Osc. strength : 9.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7112 109a -0.1956 1.66
100a -6.7112 110a -0.1083 1.71
102a -6.5571 111a 0.0944 6.95
102a -6.5571 112a 0.1460 1.36
102a -6.5571 113a 0.2488 11.51
102a -6.5571 114a 0.3566 13.05
103a -6.3582 114a 0.3566 2.25
104a -6.1211 113a 0.2488 1.21
104a -6.1211 115a 0.5839 28.02
104a -6.1211 116a 0.6751 3.55

55 singlet∆E (eV): 6.10Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 109a -0.1956 2.88
97a -7.3279 110a -0.1083 2.87
98a -7.2575 109a -0.1956 1.36
98a -7.2575 110a -0.1083 1.01
98a -7.2575 111a 0.0944 2.44
99a -7.1271 111a 0.0944 2.09
102a -6.5571 113a 0.2488 4.74
102a -6.5571 114a 0.3566 14.43
102a -6.5571 116a 0.6751 1.2
102a -6.5571 117a 0.7136 1.32

56 singlet∆E (eV): 6.16Osc. strength : 7.82E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4389 107a -0.6119 4.26
95a -8.3558 105a -1.0851 2.87
95a -8.3558 107a -0.6119 15.87
95a -8.3558 108a -0.5999 2.63
97a -7.3279 107a -0.6119 3.71
98a -7.2575 107a -0.6119 3
102a -6.5571 111a 0.0944 8.43
102a -6.5571 112a 0.1460 1.77
102a -6.5571 114a 0.3566 2.17
102a -6.5571 119a 0.9053 1.39

57 singlet∆E (eV): 6.16Osc. strength : 1.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4389 105a -1.0851 1.57
94a -8.4389 107a -0.6119 6.31
95a -8.3558 105a -1.0851 4.57
95a -8.3558 107a -0.6119 22.73
95a -8.3558 108a -0.5999 4.03
96a -8.2959 105a -1.0851 2.02
97a -7.3279 107a -0.6119 6.53
98a -7.2575 107a -0.6119 2.67
99a -7.1271 107a -0.6119 1.88
102a -6.5571 111a 0.0944 5.03

58 singlet∆E (eV): 6.18Osc. strength : 2.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.2959 105a -1.0851 18.78
96a -8.2959 106a -0.8943 10.71
96a -8.2959 107a -0.6119 1.39
96a -8.2959 108a -0.5999 3.82
97a -7.3279 109a -0.1956 1.46
97a -7.3279 110a -0.1083 1.05
102a -6.5571 114a 0.3566 1.42
102a -6.5571 115a 0.5839 1.27
102a -6.5571 116a 0.6751 2.61
102a -6.5571 118a 0.7770 1.17

59 singlet∆E (eV): 6.18Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.2959 105a -1.0851 29.88
96a -8.2959 106a -0.8943 15.5
96a -8.2959 107a -0.6119 1.98
96a -8.2959 108a -0.5999 5.6
102a -6.5571 116a 0.6751 1.08
104a -6.1211 113a 0.2488 1
104a -6.1211 115a 0.5839 3.17
104a -6.1211 116a 0.6751 5.98
104a -6.1211 118a 0.7770 10.53
104a -6.1211 119a 0.9053 5.54

60 singlet∆E (eV): 6.22Osc. strength : 5.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1271 109a -0.1956 3.04
99a -7.1271 110a -0.1083 2.39
100a -6.7112 111a 0.0944 15.93
101a -6.6916 109a -0.1956 8.89
101a -6.6916 110a -0.1083 23.12
101a -6.6916 111a 0.0944 19.35
101a -6.6916 114a 0.3566 2.17
101a -6.6916 116a 0.6751 6.7
101a -6.6916 118a 0.7770 2.2

61 singlet∆E (eV): 6.23Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7112 109a -0.1956 8.03
100a -6.7112 110a -0.1083 31.16
100a -6.7112 111a 0.0944 15.5
100a -6.7112 115a 0.5839 4.48
100a -6.7112 116a 0.6751 4.06
101a -6.6916 111a 0.0944 18.06
104a -6.1211 116a 0.6751 1.93

62 singlet∆E (eV): 6.25Osc. strength : 2.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 109a -0.1956 4.91
97a -7.3279 110a -0.1083 2.39
97a -7.3279 111a 0.0944 1.26
98a -7.2575 111a 0.0944 2.12
99a -7.1271 109a -0.1956 4.95
99a -7.1271 110a -0.1083 6.61
99a -7.1271 111a 0.0944 2.31
102a -6.5571 113a 0.2488 3.05
102a -6.5571 115a 0.5839 1.56
102a -6.5571 116a 0.6751 1.33

63 singlet∆E (eV): 6.26Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 111a 0.0944 2.36
98a -7.2575 109a -0.1956 2.92
98a -7.2575 110a -0.1083 1.36
99a -7.1271 109a -0.1956 7.75
99a -7.1271 110a -0.1083 5.61
102a -6.5571 113a 0.2488 24.3
102a -6.5571 114a 0.3566 1.65
102a -6.5571 118a 0.7770 1.57
102a -6.5571 120a 0.9379 2.12
104a -6.1211 115a 0.5839 11.75

64 singlet∆E (eV): 6.27Osc. strength : 4.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 109a -0.1956 1.76
97a -7.3279 110a -0.1083 1.21
99a -7.1271 109a -0.1956 3.69
99a -7.1271 110a -0.1083 1.82
99a -7.1271 113a 0.2488 1.26
100a -6.7112 110a -0.1083 1.04
100a -6.7112 111a 0.0944 2.36
102a -6.5571 113a 0.2488 1.6
102a -6.5571 119a 0.9053 2.64
103a -6.3582 111a 0.0944 1.28

65 singlet∆E (eV): 6.28Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 111a 0.0944 2.16
98a -7.2575 109a -0.1956 4.67
98a -7.2575 110a -0.1083 1.18
99a -7.1271 109a -0.1956 11.53
99a -7.1271 110a -0.1083 6.93
100a -6.7112 111a 0.0944 2.52
101a -6.6916 110a -0.1083 1.34
102a -6.5571 111a 0.0944 2.7
102a -6.5571 113a 0.2488 10.97
102a -6.5571 114a 0.3566 2.46

66 singlet∆E (eV): 6.29Osc. strength : 4.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 109a -0.1956 4.28
97a -7.3279 110a -0.1083 1.51
98a -7.2575 109a -0.1956 6.7
98a -7.2575 110a -0.1083 3.41
98a -7.2575 111a 0.0944 1.72
99a -7.1271 109a -0.1956 1.77
99a -7.1271 110a -0.1083 2.09
99a -7.1271 111a 0.0944 1.26
102a -6.5571 113a 0.2488 9.34
102a -6.5571 114a 0.3566 3.18

67 singlet∆E (eV): 6.30Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 109a -0.1956 1.02
102a -6.5571 114a 0.3566 5.46
103a -6.3582 111a 0.0944 2.01
103a -6.3582 114a 0.3566 4.01
103a -6.3582 115a 0.5839 20.1
103a -6.3582 116a 0.6751 21.85
103a -6.3582 117a 0.7136 14.28
103a -6.3582 120a 0.9379 1.63
103a -6.3582 125a 1.2865 1.56
104a -6.1211 116a 0.6751 3.09

68 singlet∆E (eV): 6.31Osc. strength : 1.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4389 105a -1.0851 6.03
94a -8.4389 106a -0.8943 5.35
94a -8.4389 107a -0.6119 1.65
95a -8.3558 105a -1.0851 37.28
95a -8.3558 106a -0.8943 18.55
95a -8.3558 107a -0.6119 9.05
98a -7.2575 109a -0.1956 2.62
102a -6.5571 113a 0.2488 3.53
104a -6.1211 118a 0.7770 1.57

69 singlet∆E (eV): 6.33Osc. strength : 2.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4389 105a -1.0851 1.34
95a -8.3558 105a -1.0851 3.54
95a -8.3558 106a -0.8943 2.55
95a -8.3558 107a -0.6119 1.07
97a -7.3279 111a 0.0944 1.4
98a -7.2575 109a -0.1956 10.77
98a -7.2575 110a -0.1083 5.67
99a -7.1271 113a 0.2488 2.91
101a -6.6916 113a 0.2488 5.72
101a -6.6916 114a 0.3566 2.61

70 singlet∆E (eV): 6.34Osc. strength : 4.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.6916 111a 0.0944 7.6
101a -6.6916 112a 0.1460 77.24
104a -6.1211 118a 0.7770 2.61

71 singlet∆E (eV): 6.34Osc. strength : 2.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 109a -0.1956 1.79
98a -7.2575 109a -0.1956 2.94
99a -7.1271 109a -0.1956 1.31
100a -6.7112 112a 0.1460 2.01
101a -6.6916 111a 0.0944 2.45
101a -6.6916 112a 0.1460 2.36
101a -6.6916 113a 0.2488 1.31
101a -6.6916 114a 0.3566 3
102a -6.5571 111a 0.0944 1.01
102a -6.5571 113a 0.2488 12.03

72 singlet∆E (eV): 6.35Osc. strength : 6.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 109a -0.1956 8.91
97a -7.3279 110a -0.1083 5.23
97a -7.3279 111a 0.0944 1.1
98a -7.2575 109a -0.1956 2.76
98a -7.2575 110a -0.1083 2.01
98a -7.2575 111a 0.0944 1.69
99a -7.1271 109a -0.1956 1.69
99a -7.1271 110a -0.1083 6.28
99a -7.1271 111a 0.0944 1.58
99a -7.1271 113a 0.2488 4.05

73 singlet∆E (eV): 6.36Osc. strength : 8.13E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7112 111a 0.0944 9.09
100a -6.7112 112a 0.1460 74.69
100a -6.7112 119a 0.9053 1.02
101a -6.6916 112a 0.1460 1.05
101a -6.6916 119a 0.9053 1
104a -6.1211 118a 0.7770 1.38

74 singlet∆E (eV): 6.37Osc. strength : 3.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7112 112a 0.1460 6.57
100a -6.7112 114a 0.3566 1.46
100a -6.7112 116a 0.6751 2.09
100a -6.7112 119a 0.9053 1.37
100a -6.7112 120a 0.9379 3.03
101a -6.6916 111a 0.0944 11.04
101a -6.6916 112a 0.1460 7.2
101a -6.6916 114a 0.3566 11.82
101a -6.6916 116a 0.6751 4.86
101a -6.6916 118a 0.7770 4.6

75 singlet∆E (eV): 6.38Osc. strength : 5.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7112 111a 0.0944 8.5
100a -6.7112 112a 0.1460 2.5
100a -6.7112 113a 0.2488 9.21
100a -6.7112 114a 0.3566 11.22
100a -6.7112 115a 0.5839 4.43
100a -6.7112 116a 0.6751 7.7
100a -6.7112 118a 0.7770 1.52
100a -6.7112 119a 0.9053 14.55
100a -6.7112 120a 0.9379 14.12
100a -6.7112 124a 1.2490 1.9

76 singlet∆E (eV): 6.40Osc. strength : 3.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 109a -0.1956 1.81
98a -7.2575 109a -0.1956 2.39
98a -7.2575 110a -0.1083 2.15
99a -7.1271 110a -0.1083 3.45
99a -7.1271 113a 0.2488 2.15
100a -6.7112 112a 0.1460 1.08
100a -6.7112 113a 0.2488 3.83
100a -6.7112 114a 0.3566 1.79
100a -6.7112 115a 0.5839 1.14
101a -6.6916 113a 0.2488 30.42

77 singlet∆E (eV): 6.42Osc. strength : 8.41E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 109a -0.1956 1.86
98a -7.2575 109a -0.1956 9.5
101a -6.6916 114a 0.3566 1.05
102a -6.5571 114a 0.3566 2.9
102a -6.5571 115a 0.5839 3.25
102a -6.5571 116a 0.6751 1.7
104a -6.1211 120a 0.9379 1.79
104a -6.1211 121a 1.0768 38.87
104a -6.1211 122a 1.1474 22.75
104a -6.1211 123a 1.2107 2.31

78 singlet∆E (eV): 6.43Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 106a -0.8943 1.86
94a -8.4389 105a -1.0851 8.68
95a -8.3558 105a -1.0851 1.86
95a -8.3558 106a -0.8943 1.06
97a -7.3279 109a -0.1956 3.49
97a -7.3279 110a -0.1083 3.58
98a -7.2575 109a -0.1956 7.91
98a -7.2575 110a -0.1083 14.67
99a -7.1271 109a -0.1956 14.58
99a -7.1271 110a -0.1083 17.37

79 singlet∆E (eV): 6.44Osc. strength : 2.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4389 105a -1.0851 2.44
98a -7.2575 109a -0.1956 1.26
98a -7.2575 110a -0.1083 1.7
100a -6.7112 112a 0.1460 2
100a -6.7112 113a 0.2488 11.36
100a -6.7112 114a 0.3566 24.94
100a -6.7112 117a 0.7136 5.31
100a -6.7112 119a 0.9053 8.77
100a -6.7112 120a 0.9379 12.24
101a -6.6916 113a 0.2488 2.44

80 singlet∆E (eV): 6.45Osc. strength : 5.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 106a -0.8943 3.38
94a -8.4389 105a -1.0851 17.11
95a -8.3558 105a -1.0851 4.8
97a -7.3279 109a -0.1956 1.03
98a -7.2575 109a -0.1956 1.76
98a -7.2575 110a -0.1083 10.13
99a -7.1271 109a -0.1956 1.12
100a -6.7112 113a 0.2488 1.95
100a -6.7112 117a 0.7136 1.4
100a -6.7112 120a 0.9379 1.09

81 singlet∆E (eV): 6.46Osc. strength : 9.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 106a -0.8943 1.62
94a -8.4389 105a -1.0851 9.25
95a -8.3558 105a -1.0851 1.74
97a -7.3279 109a -0.1956 2.57
97a -7.3279 110a -0.1083 1.85
98a -7.2575 109a -0.1956 4.86
98a -7.2575 110a -0.1083 6.06
99a -7.1271 110a -0.1083 1.53
100a -6.7112 114a 0.3566 5.01
101a -6.6916 113a 0.2488 12.37

82 singlet∆E (eV): 6.48Osc. strength : 1.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 109a -0.1956 1.71
97a -7.3279 110a -0.1083 1.74
98a -7.2575 110a -0.1083 1.1
100a -6.7112 114a 0.3566 1.54
101a -6.6916 113a 0.2488 1.56
101a -6.6916 114a 0.3566 4.44
101a -6.6916 118a 0.7770 1.58
103a -6.3582 114a 0.3566 1.3
103a -6.3582 116a 0.6751 9.21
103a -6.3582 117a 0.7136 21.94

83 singlet∆E (eV): 6.49Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 106a -0.8943 1.06
94a -8.4389 105a -1.0851 7.78
95a -8.3558 105a -1.0851 3.43
97a -7.3279 109a -0.1956 23.7
97a -7.3279 110a -0.1083 26.62
98a -7.2575 109a -0.1956 4.42
98a -7.2575 110a -0.1083 8.31
99a -7.1271 109a -0.1956 1.19
99a -7.1271 110a -0.1083 1.15
99a -7.1271 111a 0.0944 1.51

84 singlet∆E (eV): 6.50Osc. strength : 2.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 109a -0.1956 2.59
98a -7.2575 110a -0.1083 2.65
99a -7.1271 114a 0.3566 1.16
100a -6.7112 113a 0.2488 7.2
100a -6.7112 114a 0.3566 1.73
100a -6.7112 118a 0.7770 1.05
102a -6.5571 116a 0.6751 3.29
102a -6.5571 117a 0.7136 2.87
103a -6.3582 115a 0.5839 4.24
103a -6.3582 116a 0.6751 18.94

85 singlet∆E (eV): 6.52Osc. strength : 2.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4389 105a -1.0851 1.39
100a -6.7112 112a 0.1460 1.77
100a -6.7112 113a 0.2488 38.44
100a -6.7112 114a 0.3566 14.7
100a -6.7112 116a 0.6751 2.48
100a -6.7112 117a 0.7136 2.44
100a -6.7112 118a 0.7770 3.09
100a -6.7112 119a 0.9053 1.72
101a -6.6916 113a 0.2488 6.94
101a -6.6916 114a 0.3566 3.85

86 singlet∆E (eV): 6.53Osc. strength : 3.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4389 105a -1.0851 1.02
98a -7.2575 110a -0.1083 4.43
99a -7.1271 114a 0.3566 1.19
100a -6.7112 113a 0.2488 2.34
100a -6.7112 114a 0.3566 1.7
102a -6.5571 115a 0.5839 2.06
102a -6.5571 116a 0.6751 7.46
102a -6.5571 117a 0.7136 2.56
103a -6.3582 115a 0.5839 1.51
103a -6.3582 116a 0.6751 9.3

87 singlet∆E (eV): 6.56Osc. strength : 2.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4389 105a -1.0851 4.49
95a -8.3558 105a -1.0851 1.23
97a -7.3279 109a -0.1956 1.19
97a -7.3279 110a -0.1083 1.63
98a -7.2575 114a 0.3566 1.17
102a -6.5571 115a 0.5839 27.71
102a -6.5571 116a 0.6751 4.72
102a -6.5571 117a 0.7136 14.2
103a -6.3582 116a 0.6751 3.12
103a -6.3582 117a 0.7136 2.86

88 singlet∆E (eV): 6.61Osc. strength : 9.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 109a -0.1956 5.16
98a -7.2575 114a 0.3566 1.69
99a -7.1271 110a -0.1083 5.13
99a -7.1271 111a 0.0944 3.67
99a -7.1271 113a 0.2488 1.9
102a -6.5571 115a 0.5839 7.66
102a -6.5571 116a 0.6751 5.64
102a -6.5571 117a 0.7136 17.67
102a -6.5571 120a 0.9379 1.35
103a -6.3582 114a 0.3566 1.08

89 singlet∆E (eV): 6.62Osc. strength : 8.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 110a -0.1083 4.11
98a -7.2575 109a -0.1956 1.62
99a -7.1271 111a 0.0944 9.62
102a -6.5571 115a 0.5839 2.76
102a -6.5571 116a 0.6751 14.27
102a -6.5571 117a 0.7136 14.25
102a -6.5571 120a 0.9379 2.71
103a -6.3582 114a 0.3566 1.36
103a -6.3582 116a 0.6751 1.8
103a -6.3582 119a 0.9053 7.41

90 singlet∆E (eV): 6.63Osc. strength : 2.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 110a -0.1083 3.82
98a -7.2575 109a -0.1956 1.83
98a -7.2575 111a 0.0944 1.36
98a -7.2575 113a 0.2488 3.3
99a -7.1271 109a -0.1956 4.44
99a -7.1271 110a -0.1083 1.26
99a -7.1271 111a 0.0944 34.68
99a -7.1271 113a 0.2488 16.79
99a -7.1271 115a 0.5839 1.71
101a -6.6916 115a 0.5839 1.38

91 singlet∆E (eV): 6.66Osc. strength : 6.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 105a -1.0851 2.64
95a -8.3558 106a -0.8943 3.79
96a -8.2959 105a -1.0851 11.93
96a -8.2959 106a -0.8943 35.36
96a -8.2959 107a -0.6119 5.47
102a -6.5571 115a 0.5839 6.95
102a -6.5571 116a 0.6751 5.89
104a -6.1211 119a 0.9053 2.58
104a -6.1211 120a 0.9379 1.94
104a -6.1211 122a 1.1474 5.01

92 singlet∆E (eV): 6.66Osc. strength : 1.09E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3558 106a -0.8943 1.02
96a -8.2959 105a -1.0851 4.44
96a -8.2959 106a -0.8943 12.75
96a -8.2959 107a -0.6119 1.93
97a -7.3279 110a -0.1083 1.98
99a -7.1271 111a 0.0944 7.48
100a -6.7112 114a 0.3566 1.06
102a -6.5571 115a 0.5839 2.41
102a -6.5571 116a 0.6751 12.2
102a -6.5571 118a 0.7770 6.38

93 singlet∆E (eV): 6.67Osc. strength : 5.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3558 105a -1.0851 1.8
95a -8.3558 106a -0.8943 2.5
96a -8.2959 105a -1.0851 1.31
96a -8.2959 106a -0.8943 2.46
97a -7.3279 109a -0.1956 1.83
97a -7.3279 110a -0.1083 4.72
97a -7.3279 113a 0.2488 1.46
98a -7.2575 113a 0.2488 3.18
99a -7.1271 109a -0.1956 1.72
99a -7.1271 111a 0.0944 4.06

94 singlet∆E (eV): 6.67Osc. strength : 3.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.2959 105a -1.0851 3.74
96a -8.2959 106a -0.8943 9.05
96a -8.2959 107a -0.6119 1.16
97a -7.3279 109a -0.1956 2.02
97a -7.3279 110a -0.1083 2.15
98a -7.2575 109a -0.1956 1.37
98a -7.2575 111a 0.0944 1.4
98a -7.2575 113a 0.2488 3.13
99a -7.1271 109a -0.1956 1.06
99a -7.1271 111a 0.0944 11.58

95 singlet∆E (eV): 6.69Osc. strength : 2.02E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 105a -1.0851 1.51
94a -8.4389 105a -1.0851 7.31
94a -8.4389 106a -0.8943 1.34
95a -8.3558 105a -1.0851 10.13
95a -8.3558 106a -0.8943 32.75
95a -8.3558 107a -0.6119 1.42
95a -8.3558 108a -0.5999 3.87
96a -8.2959 106a -0.8943 2.94
99a -7.1271 110a -0.1083 1.27
99a -7.1271 112a 0.1460 9.11

96 singlet∆E (eV): 6.71Osc. strength : 8.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3558 105a -1.0851 2.75
95a -8.3558 106a -0.8943 6.36
97a -7.3279 110a -0.1083 1.32
97a -7.3279 111a 0.0944 3.32
97a -7.3279 112a 0.1460 3.28
98a -7.2575 109a -0.1956 1.34
98a -7.2575 110a -0.1083 1.16
98a -7.2575 114a 0.3566 1.38
99a -7.1271 110a -0.1083 1.53
99a -7.1271 112a 0.1460 24.59

97 singlet∆E (eV): 6.72Osc. strength : 3.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 114a 0.3566 1.13
98a -7.2575 110a -0.1083 1.45
98a -7.2575 111a 0.0944 4.89
99a -7.1271 112a 0.1460 10.24
99a -7.1271 114a 0.3566 2.24
102a -6.5571 115a 0.5839 3.05
102a -6.5571 116a 0.6751 1.1
102a -6.5571 118a 0.7770 1.33
102a -6.5571 119a 0.9053 2.54
102a -6.5571 120a 0.9379 2.91

98 singlet∆E (eV): 6.73Osc. strength : 7.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 105a -1.0851 5.05
94a -8.4389 106a -0.8943 1.72
97a -7.3279 109a -0.1956 3.93
98a -7.2575 110a -0.1083 1.63
98a -7.2575 111a 0.0944 14.48
98a -7.2575 112a 0.1460 1.04
99a -7.1271 109a -0.1956 1
100a -6.7112 113a 0.2488 3.46
100a -6.7112 114a 0.3566 1.07
100a -6.7112 116a 0.6751 1.39

99 singlet∆E (eV): 6.74Osc. strength : 1.10E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 105a -1.0851 1.99
94a -8.4389 105a -1.0851 2.11
95a -8.3558 106a -0.8943 4.1
97a -7.3279 110a -0.1083 2.85
98a -7.2575 110a -0.1083 2.18
98a -7.2575 111a 0.0944 7.64
98a -7.2575 112a 0.1460 33.32
99a -7.1271 109a -0.1956 2.06
99a -7.1271 110a -0.1083 3.77
99a -7.1271 112a 0.1460 7.91

100 singlet∆E (eV): 6.75Osc. strength : 4.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3558 106a -0.8943 1.39
97a -7.3279 109a -0.1956 1.59
97a -7.3279 110a -0.1083 4.07
97a -7.3279 111a 0.0944 1.3
98a -7.2575 111a 0.0944 19.48
99a -7.1271 112a 0.1460 1.28
99a -7.1271 113a 0.2488 4.05
100a -6.7112 115a 0.5839 5.4
100a -6.7112 117a 0.7136 1.65
101a -6.6916 113a 0.2488 7.03

101 singlet∆E (eV): 6.76Osc. strength : 7.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 105a -1.0851 10.04
97a -7.3279 110a -0.1083 2.84
97a -7.3279 111a 0.0944 1.76
98a -7.2575 111a 0.0944 5.75
100a -6.7112 111a 0.0944 1.32
100a -6.7112 114a 0.3566 2.12
100a -6.7112 115a 0.5839 20.17
100a -6.7112 116a 0.6751 3.97
100a -6.7112 117a 0.7136 1.27
100a -6.7112 120a 0.9379 3.17

102 singlet∆E (eV): 6.77Osc. strength : 2.03E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 105a -1.0851 12.2
94a -8.4389 106a -0.8943 2.4
95a -8.3558 106a -0.8943 1.44
97a -7.3279 108a -0.5999 1.2
97a -7.3279 111a 0.0944 17
97a -7.3279 112a 0.1460 1.02
98a -7.2575 110a -0.1083 1.77
98a -7.2575 112a 0.1460 1.6
100a -6.7112 114a 0.3566 3.28
100a -6.7112 116a 0.6751 1.14

103 singlet∆E (eV): 6.77Osc. strength : 4.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 105a -1.0851 4.98
97a -7.3279 111a 0.0944 5.97
98a -7.2575 113a 0.2488 1.03
99a -7.1271 112a 0.1460 1.14
100a -6.7112 115a 0.5839 1.12
101a -6.6916 114a 0.3566 1
101a -6.6916 117a 0.7136 3.94
102a -6.5571 118a 0.7770 11.64
102a -6.5571 122a 1.1474 1.41
103a -6.3582 116a 0.6751 2.12

104 singlet∆E (eV): 6.78Osc. strength : 1.10E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 105a -1.0851 1.96
97a -7.3279 109a -0.1956 3.23
97a -7.3279 111a 0.0944 2.45
98a -7.2575 111a 0.0944 7.97
98a -7.2575 113a 0.2488 1.03
99a -7.1271 112a 0.1460 2.13
100a -6.7112 113a 0.2488 1.15
100a -6.7112 114a 0.3566 1.03
100a -6.7112 115a 0.5839 1.75
100a -6.7112 116a 0.6751 2.16

105 singlet∆E (eV): 6.79Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 110a -0.1083 1.81
97a -7.3279 111a 0.0944 9.93
98a -7.2575 110a -0.1083 1.13
98a -7.2575 112a 0.1460 6.62
100a -6.7112 113a 0.2488 1.06
100a -6.7112 115a 0.5839 1.39
101a -6.6916 115a 0.5839 7.5
102a -6.5571 116a 0.6751 1.86
102a -6.5571 117a 0.7136 10.63
102a -6.5571 118a 0.7770 2.18

106 singlet∆E (eV): 6.80Osc. strength : 1.03E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 105a -1.0851 15.33
97a -7.3279 111a 0.0944 18.54
97a -7.3279 114a 0.3566 1.13
98a -7.2575 110a -0.1083 2.17
98a -7.2575 111a 0.0944 3.75
98a -7.2575 112a 0.1460 1.15
99a -7.1271 114a 0.3566 5.27
100a -6.7112 115a 0.5839 4.56
102a -6.5571 118a 0.7770 13.2
102a -6.5571 121a 1.0768 1.07

107 singlet∆E (eV): 6.81Osc. strength : 5.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 112a 0.1460 28
98a -7.2575 112a 0.1460 10.77
99a -7.1271 110a -0.1083 1.59
99a -7.1271 114a 0.3566 2.31
100a -6.7112 115a 0.5839 2.2
100a -6.7112 117a 0.7136 1.93
101a -6.6916 114a 0.3566 1.61
101a -6.6916 115a 0.5839 3.77
101a -6.6916 117a 0.7136 11.68
101a -6.6916 118a 0.7770 1.76

108 singlet∆E (eV): 6.81Osc. strength : 2.02E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 105a -1.0851 3.42
94a -8.4389 106a -0.8943 1.86
95a -8.3558 106a -0.8943 2.2
97a -7.3279 110a -0.1083 3.11
97a -7.3279 111a 0.0944 1.62
97a -7.3279 112a 0.1460 1.23
97a -7.3279 114a 0.3566 1.02
98a -7.2575 111a 0.0944 1.52
98a -7.2575 112a 0.1460 24.82
99a -7.1271 110a -0.1083 1.7

109 singlet∆E (eV): 6.83Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4389 106a -0.8943 2.79
97a -7.3279 112a 0.1460 22.54
98a -7.2575 114a 0.3566 1.99
99a -7.1271 114a 0.3566 7.22
100a -6.7112 114a 0.3566 3.24
100a -6.7112 116a 0.6751 4.38
101a -6.6916 115a 0.5839 2.92
101a -6.6916 116a 0.6751 1.7
101a -6.6916 117a 0.7136 10.49
102a -6.5571 117a 0.7136 1.57

110 singlet∆E (eV): 6.83Osc. strength : 2.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 111a 0.0944 1.76
97a -7.3279 112a 0.1460 11.44
98a -7.2575 113a 0.2488 1.29
100a -6.7112 113a 0.2488 1.12
100a -6.7112 114a 0.3566 1.81
100a -6.7112 115a 0.5839 7.73
100a -6.7112 116a 0.6751 7.16
100a -6.7112 117a 0.7136 6.86
101a -6.6916 114a 0.3566 4.25
101a -6.6916 117a 0.7136 6.15

111 singlet∆E (eV): 6.84Osc. strength : 2.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 105a -1.0851 1.19
94a -8.4389 106a -0.8943 4.29
99a -7.1271 114a 0.3566 1.09
100a -6.7112 113a 0.2488 1.38
100a -6.7112 114a 0.3566 6.53
100a -6.7112 115a 0.5839 4.73
100a -6.7112 116a 0.6751 3
100a -6.7112 118a 0.7770 2.61
101a -6.6916 116a 0.6751 14.75
101a -6.6916 117a 0.7136 11.82

112 singlet∆E (eV): 6.84Osc. strength : 4.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 112a 0.1460 3.61
97a -7.3279 114a 0.3566 3.29
99a -7.1271 109a -0.1956 1
99a -7.1271 114a 0.3566 2.65
100a -6.7112 116a 0.6751 8.66
100a -6.7112 119a 0.9053 1.15
101a -6.6916 114a 0.3566 1.29
101a -6.6916 115a 0.5839 1.35
101a -6.6916 116a 0.6751 9.04
101a -6.6916 120a 0.9379 1.26

113 singlet∆E (eV): 6.85Osc. strength : 1.39E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 105a -1.0851 7.07
94a -8.4389 105a -1.0851 1.27
94a -8.4389 106a -0.8943 43.34
94a -8.4389 108a -0.5999 3.2
95a -8.3558 106a -0.8943 2.02
95a -8.3558 108a -0.5999 1.17
97a -7.3279 111a 0.0944 1.45
97a -7.3279 112a 0.1460 2.23
98a -7.2575 112a 0.1460 1.12
98a -7.2575 114a 0.3566 1.32

114 singlet∆E (eV): 6.86Osc. strength : 9.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 106a -0.8943 1.52
94a -8.4389 106a -0.8943 1.68
98a -7.2575 114a 0.3566 2.94
99a -7.1271 113a 0.2488 1.08
99a -7.1271 114a 0.3566 1.12
100a -6.7112 116a 0.6751 2.8
101a -6.6916 114a 0.3566 1.18
101a -6.6916 116a 0.6751 21.95
101a -6.6916 119a 0.9053 2.37
101a -6.6916 120a 0.9379 1.32

115 singlet∆E (eV): 6.87Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 106a -0.8943 3.44
94a -8.4389 105a -1.0851 1.35
94a -8.4389 106a -0.8943 2.75
97a -7.3279 113a 0.2488 3.23
97a -7.3279 114a 0.3566 4.54
98a -7.2575 113a 0.2488 2.15
98a -7.2575 114a 0.3566 1.1
98a -7.2575 115a 0.5839 1.18
98a -7.2575 117a 0.7136 1.02
100a -6.7112 115a 0.5839 1.41

116 singlet∆E (eV): 6.87Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 106a -0.8943 8.22
94a -8.4389 105a -1.0851 1.41
98a -7.2575 113a 0.2488 9.9
98a -7.2575 114a 0.3566 7.43
99a -7.1271 113a 0.2488 2.43
99a -7.1271 114a 0.3566 9.37
102a -6.5571 119a 0.9053 6.21
102a -6.5571 121a 1.0768 2.09
102a -6.5571 122a 1.1474 1.33
103a -6.3582 122a 1.1474 1.98

117 singlet∆E (eV): 6.89Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4389 106a -0.8943 1.17
97a -7.3279 111a 0.0944 1.52
97a -7.3279 113a 0.2488 4.61
97a -7.3279 114a 0.3566 6.49
99a -7.1271 114a 0.3566 2.62
100a -6.7112 116a 0.6751 5.09
100a -6.7112 117a 0.7136 8.49
100a -6.7112 118a 0.7770 9.89
100a -6.7112 120a 0.9379 1.95
100a -6.7112 122a 1.1474 2.34

118 singlet∆E (eV): 6.89Osc. strength : 3.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 106a -0.8943 9.42
94a -8.4389 105a -1.0851 1.74
96a -8.2959 106a -0.8943 1.02
96a -8.2959 107a -0.6119 15.66
96a -8.2959 108a -0.5999 3.49
97a -7.3279 112a 0.1460 1.44
97a -7.3279 113a 0.2488 1.34
97a -7.3279 114a 0.3566 7.28
99a -7.1271 112a 0.1460 1.42
99a -7.1271 114a 0.3566 4.34

119 singlet∆E (eV): 6.90Osc. strength : 3.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 106a -0.8943 2.58
96a -8.2959 107a -0.6119 9.9
96a -8.2959 108a -0.5999 2.09
98a -7.2575 113a 0.2488 6.5
98a -7.2575 114a 0.3566 6.21
100a -6.7112 117a 0.7136 2.84
100a -6.7112 118a 0.7770 1.03
102a -6.5571 119a 0.9053 4.52
102a -6.5571 122a 1.1474 1.3
103a -6.3582 117a 0.7136 2.18

120 singlet∆E (eV): 6.90Osc. strength : 3.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 105a -1.0851 1.65
94a -8.4389 107a -0.6119 1.53
96a -8.2959 106a -0.8943 1.64
96a -8.2959 107a -0.6119 32.55
96a -8.2959 108a -0.5999 7.82
97a -7.3279 113a 0.2488 2.16
97a -7.3279 114a 0.3566 4.83
98a -7.2575 113a 0.2488 2.34
98a -7.2575 114a 0.3566 3.19
100a -6.7112 117a 0.7136 2.89

121 singlet∆E (eV): 6.91Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 106a -0.8943 31.38
94a -8.4389 105a -1.0851 4.02
96a -8.2959 107a -0.6119 9.47
96a -8.2959 108a -0.5999 2.59
99a -7.1271 114a 0.3566 1.11
100a -6.7112 117a 0.7136 3.44
100a -6.7112 118a 0.7770 2.65
101a -6.6916 116a 0.6751 2.13
102a -6.5571 119a 0.9053 3
102a -6.5571 121a 1.0768 2.23

122 singlet∆E (eV): 6.94Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 106a -0.8943 2.02
97a -7.3279 113a 0.2488 1.15
98a -7.2575 113a 0.2488 4.5
101a -6.6916 117a 0.7136 3.13
101a -6.6916 118a 0.7770 1.57
102a -6.5571 119a 0.9053 14.61
102a -6.5571 120a 0.9379 4.1
103a -6.3582 119a 0.9053 6.68
103a -6.3582 122a 1.1474 3.96
103a -6.3582 123a 1.2107 13.89

123 singlet∆E (eV): 6.95Osc. strength : 5.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 106a -0.8943 11.56
96a -8.2959 107a -0.6119 1.48
97a -7.3279 112a 0.1460 1.64
99a -7.1271 114a 0.3566 2.23
102a -6.5571 118a 0.7770 1.88
102a -6.5571 119a 0.9053 10.52
102a -6.5571 120a 0.9379 1.63
102a -6.5571 121a 1.0768 19.07
102a -6.5571 122a 1.1474 7.47
102a -6.5571 123a 1.2107 1.27

124 singlet∆E (eV): 6.96Osc. strength : 5.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 106a -0.8943 1.08
93a -8.5212 107a -0.6119 5.74
94a -8.4389 106a -0.8943 3.42
94a -8.4389 107a -0.6119 7.89
94a -8.4389 108a -0.5999 2.43
95a -8.3558 107a -0.6119 3.16
96a -8.2959 107a -0.6119 1.27
97a -7.3279 113a 0.2488 1.84
97a -7.3279 114a 0.3566 2.02
98a -7.2575 113a 0.2488 9.25

125 singlet∆E (eV): 6.96Osc. strength : 1.04E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 107a -0.6119 1.37
95a -8.3558 105a -1.0851 1.76
95a -8.3558 106a -0.8943 3.34
95a -8.3558 107a -0.6119 5.95
95a -8.3558 108a -0.5999 60.99
97a -7.3279 114a 0.3566 2
100a -6.7112 117a 0.7136 2.24
102a -6.5571 121a 1.0768 2.3
103a -6.3582 124a 1.2490 1.76
103a -6.3582 125a 1.2865 1.26

126 singlet∆E (eV): 6.96Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3558 108a -0.5999 1.11
98a -7.2575 113a 0.2488 1.32
98a -7.2575 114a 0.3566 2.18
100a -6.7112 113a 0.2488 2.65
100a -6.7112 115a 0.5839 4.47
100a -6.7112 116a 0.6751 14.18
100a -6.7112 117a 0.7136 15.85
100a -6.7112 118a 0.7770 18.53
100a -6.7112 121a 1.0768 1.87
100a -6.7112 122a 1.1474 4.31

127 singlet∆E (eV): 6.97Osc. strength : 3.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 106a -0.8943 3.29
94a -8.4389 107a -0.6119 2.06
94a -8.4389 108a -0.5999 1.36
95a -8.3558 107a -0.6119 3.55
95a -8.3558 108a -0.5999 6.54
97a -7.3279 113a 0.2488 1.53
97a -7.3279 114a 0.3566 2.59
98a -7.2575 113a 0.2488 2.9
98a -7.2575 114a 0.3566 2.47
99a -7.1271 112a 0.1460 1.05

128 singlet∆E (eV): 6.99Osc. strength : 7.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 108a -0.5999 1.78
94a -8.4389 106a -0.8943 1.02
94a -8.4389 107a -0.6119 3.22
94a -8.4389 108a -0.5999 5.8
95a -8.3558 108a -0.5999 2.69
97a -7.3279 113a 0.2488 16.09
97a -7.3279 118a 0.7770 1.19
98a -7.2575 113a 0.2488 10.23
99a -7.1271 113a 0.2488 4.04
99a -7.1271 114a 0.3566 5.49

129 singlet∆E (eV): 6.99Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 114a 0.3566 1.79
98a -7.2575 113a 0.2488 1.67
99a -7.1271 114a 0.3566 3.06
99a -7.1271 115a 0.5839 1.82
100a -6.7112 115a 0.5839 1.06
100a -6.7112 117a 0.7136 1.85
100a -6.7112 118a 0.7770 10.08
100a -6.7112 119a 0.9053 1.78
101a -6.6916 115a 0.5839 9.26
101a -6.6916 117a 0.7136 2.45

130 singlet∆E (eV): 7.01Osc. strength : 3.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 107a -0.6119 3.18
93a -8.5212 108a -0.5999 2.13
94a -8.4389 108a -0.5999 17.79
97a -7.3279 113a 0.2488 3.3
97a -7.3279 114a 0.3566 5.24
98a -7.2575 113a 0.2488 1.04
99a -7.1271 114a 0.3566 3.15
99a -7.1271 116a 0.6751 3.06
101a -6.6916 115a 0.5839 1.28
101a -6.6916 118a 0.7770 5.24

131 singlet∆E (eV): 7.03Osc. strength : 1.04E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 106a -0.8943 1.74
93a -8.5212 107a -0.6119 2.78
94a -8.4389 107a -0.6119 21.98
94a -8.4389 108a -0.5999 4.55
95a -8.3558 107a -0.6119 5.8
95a -8.3558 108a -0.5999 1.12
97a -7.3279 112a 0.1460 2.39
97a -7.3279 113a 0.2488 1.06
98a -7.2575 113a 0.2488 5.84
98a -7.2575 114a 0.3566 12.72

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 107a -0.6119 1.5
93a -8.5212 108a -0.5999 1.93
94a -8.4389 107a -0.6119 4.57
94a -8.4389 108a -0.5999 14.38
97a -7.3279 112a 0.1460 2.65
97a -7.3279 113a 0.2488 2.14
97a -7.3279 114a 0.3566 1.82
98a -7.2575 114a 0.3566 5.61
99a -7.1271 114a 0.3566 1.28
99a -7.1271 117a 0.7136 1.1

133 singlet∆E (eV): 7.04Osc. strength : 2.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4389 107a -0.6119 14.93
94a -8.4389 108a -0.5999 10.63
95a -8.3558 107a -0.6119 2.55
97a -7.3279 113a 0.2488 3.43
98a -7.2575 113a 0.2488 2.34
99a -7.1271 113a 0.2488 1.04
100a -6.7112 117a 0.7136 1.95
101a -6.6916 121a 1.0768 4.17
101a -6.6916 122a 1.1474 1.49
102a -6.5571 119a 0.9053 2.23

134 singlet∆E (eV): 7.06Osc. strength : 9.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4389 107a -0.6119 1.06
97a -7.3279 113a 0.2488 1.31
100a -6.7112 121a 1.0768 2.7
101a -6.6916 114a 0.3566 1.09
101a -6.6916 118a 0.7770 5.79
101a -6.6916 120a 0.9379 1.21
101a -6.6916 121a 1.0768 25.52
101a -6.6916 122a 1.1474 7.85
101a -6.6916 123a 1.2107 1.85
101a -6.6916 128a 1.7668 1.26

135 singlet∆E (eV): 7.07Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 113a 0.2488 5.33
98a -7.2575 113a 0.2488 1.68
98a -7.2575 114a 0.3566 1.32
101a -6.6916 118a 0.7770 1.33
101a -6.6916 121a 1.0768 12.86
101a -6.6916 122a 1.1474 3.81
102a -6.5571 120a 0.9379 2.86
102a -6.5571 122a 1.1474 5.07
103a -6.3582 123a 1.2107 1.88
103a -6.3582 124a 1.2490 15.31

136 singlet∆E (eV): 7.07Osc. strength : 2.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 108a -0.5999 1.59
94a -8.4389 107a -0.6119 7.18
94a -8.4389 108a -0.5999 2.85
95a -8.3558 107a -0.6119 1.43
97a -7.3279 113a 0.2488 15.07
97a -7.3279 114a 0.3566 6.65
100a -6.7112 115a 0.5839 1.4
100a -6.7112 121a 1.0768 5.36
100a -6.7112 122a 1.1474 2.54
100a -6.7112 123a 1.2107 2.22

137 singlet∆E (eV): 7.08Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 113a 0.2488 1.67
97a -7.3279 114a 0.3566 1.33
100a -6.7112 115a 0.5839 5.35
100a -6.7112 118a 0.7770 1.65
100a -6.7112 121a 1.0768 34.33
100a -6.7112 122a 1.1474 11.58
100a -6.7112 123a 1.2107 5.9
100a -6.7112 127a 1.5956 1.31
101a -6.6916 123a 1.2107 2.76
102a -6.5571 120a 0.9379 1.76

138 singlet∆E (eV): 7.10Osc. strength : 2.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 107a -0.6119 55.99
93a -8.5212 108a -0.5999 1.58
94a -8.4389 107a -0.6119 1.12
94a -8.4389 108a -0.5999 13.1
95a -8.3558 108a -0.5999 2.31
99a -7.1271 115a 0.5839 3.53
99a -7.1271 116a 0.6751 2.32
99a -7.1271 117a 0.7136 5.75
99a -7.1271 118a 0.7770 1.03

139 singlet∆E (eV): 7.10Osc. strength : 2.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 107a -0.6119 14.14
94a -8.4389 107a -0.6119 1.91
94a -8.4389 108a -0.5999 3.23
97a -7.3279 113a 0.2488 4.48
97a -7.3279 117a 0.7136 1.05
98a -7.2575 115a 0.5839 1.78
98a -7.2575 117a 0.7136 1.61
98a -7.2575 118a 0.7770 1.65
99a -7.1271 115a 0.5839 17.68
99a -7.1271 116a 0.6751 7.69

140 singlet∆E (eV): 7.12Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2575 111a 0.0944 1.29
98a -7.2575 114a 0.3566 2.06
98a -7.2575 115a 0.5839 3.49
98a -7.2575 116a 0.6751 2.73
99a -7.1271 111a 0.0944 1.22
99a -7.1271 113a 0.2488 1.19
99a -7.1271 114a 0.3566 2.97
99a -7.1271 115a 0.5839 37.73
99a -7.1271 116a 0.6751 10.93
99a -7.1271 117a 0.7136 8.43

141 singlet∆E (eV): 7.13Osc. strength : 3.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 108a -0.5999 9.5
94a -8.4389 108a -0.5999 1.44
97a -7.3279 114a 0.3566 2.54
99a -7.1271 115a 0.5839 2.55
102a -6.5571 121a 1.0768 5.05
102a -6.5571 122a 1.1474 1.6
102a -6.5571 123a 1.2107 10.21
104a -6.1211 127a 1.5956 48.97

142 singlet∆E (eV): 7.13Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 107a -0.6119 1.7
93a -8.5212 108a -0.5999 68.18
94a -8.4389 107a -0.6119 1.8
94a -8.4389 108a -0.5999 1.9
97a -7.3279 113a 0.2488 3.11
104a -6.1211 127a 1.5956 9.95

143 singlet∆E (eV): 7.16Osc. strength : 8.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 113a 0.2488 1.25
97a -7.3279 114a 0.3566 16.29
97a -7.3279 115a 0.5839 1.05
98a -7.2575 115a 0.5839 2.43
99a -7.1271 116a 0.6751 5.97
102a -6.5571 122a 1.1474 3.71
102a -6.5571 123a 1.2107 11.86
102a -6.5571 124a 1.2490 24.47
102a -6.5571 125a 1.2865 7.99
103a -6.3582 126a 1.5226 2.87

144 singlet∆E (eV): 7.19Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1271 115a 0.5839 1.47
100a -6.7112 116a 0.6751 1.76
100a -6.7112 122a 1.1474 4.94
101a -6.6916 115a 0.5839 1.59
101a -6.6916 116a 0.6751 4.64
101a -6.6916 118a 0.7770 3.14
101a -6.6916 119a 0.9053 2.64
101a -6.6916 120a 0.9379 6.42
101a -6.6916 121a 1.0768 1.79
101a -6.6916 122a 1.1474 27.76

145 singlet∆E (eV): 7.20Osc. strength : 6.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1271 115a 0.5839 1.61
99a -7.1271 117a 0.7136 2.42
100a -6.7112 122a 1.1474 1.32
101a -6.6916 120a 0.9379 2.68
101a -6.6916 122a 1.1474 7.47
101a -6.6916 125a 1.2865 1.08
102a -6.5571 121a 1.0768 1.24
102a -6.5571 122a 1.1474 1.74
102a -6.5571 123a 1.2107 3.56
102a -6.5571 124a 1.2490 11.28

146 singlet∆E (eV): 7.20Osc. strength : 7.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1271 117a 0.7136 1.03
102a -6.5571 119a 0.9053 1.15
102a -6.5571 122a 1.1474 3.23
102a -6.5571 123a 1.2107 6.39
102a -6.5571 124a 1.2490 4.23
102a -6.5571 125a 1.2865 6.04
103a -6.3582 124a 1.2490 1.27
103a -6.3582 125a 1.2865 4.13
103a -6.3582 126a 1.5226 48.62
103a -6.3582 127a 1.5956 2.3

147 singlet∆E (eV): 7.22Osc. strength : 2.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.2959 109a -0.1956 1.06
98a -7.2575 116a 0.6751 2.74
98a -7.2575 117a 0.7136 2.09
99a -7.1271 116a 0.6751 1.98
100a -6.7112 116a 0.6751 4.38
100a -6.7112 118a 0.7770 4.19
100a -6.7112 119a 0.9053 20.98
100a -6.7112 120a 0.9379 16.56
100a -6.7112 123a 1.2107 1.42
100a -6.7112 124a 1.2490 1.45

148 singlet∆E (eV): 7.23Osc. strength : 3.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 111a 0.0944 1.27
97a -7.3279 114a 0.3566 1.55
97a -7.3279 115a 0.5839 6.26
97a -7.3279 116a 0.6751 4.47
97a -7.3279 119a 0.9053 1.02
98a -7.2575 115a 0.5839 9.35
98a -7.2575 116a 0.6751 5.2
98a -7.2575 117a 0.7136 4.74
99a -7.1271 115a 0.5839 4.26
99a -7.1271 116a 0.6751 16.7

149 singlet∆E (eV): 7.24Osc. strength : 2.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2575 115a 0.5839 1.42
98a -7.2575 117a 0.7136 2.92
100a -6.7112 116a 0.6751 1.38
100a -6.7112 119a 0.9053 6.73
100a -6.7112 120a 0.9379 6.18
101a -6.6916 119a 0.9053 1.21
102a -6.5571 122a 1.1474 3.1
102a -6.5571 123a 1.2107 12.56
102a -6.5571 125a 1.2865 20.6
104a -6.1211 125a 1.2865 1.01

150 singlet∆E (eV): 7.25Osc. strength : 2.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 114a 0.3566 1.05
97a -7.3279 118a 0.7770 1.02
98a -7.2575 113a 0.2488 1.32
98a -7.2575 115a 0.5839 2.95
99a -7.1271 116a 0.6751 5.11
99a -7.1271 117a 0.7136 2.02
99a -7.1271 118a 0.7770 6.66
100a -6.7112 119a 0.9053 1.65
100a -6.7112 120a 0.9379 3.92
100a -6.7112 125a 1.2865 1.97

151 singlet∆E (eV): 7.26Osc. strength : 2.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.2959 109a -0.1956 14.41
96a -8.2959 111a 0.0944 1.25
96a -8.2959 114a 0.3566 1.1
98a -7.2575 115a 0.5839 2.38
99a -7.1271 116a 0.6751 2.03
99a -7.1271 117a 0.7136 4.92
99a -7.1271 118a 0.7770 4.44
100a -6.7112 118a 0.7770 1.14
100a -6.7112 119a 0.9053 4.3
100a -6.7112 120a 0.9379 2.69

152 singlet∆E (eV): 7.27Osc. strength : 2.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.2959 109a -0.1956 26.37
96a -8.2959 110a -0.1083 1.28
96a -8.2959 111a 0.0944 1.98
96a -8.2959 114a 0.3566 1.9
97a -7.3279 115a 0.5839 4.93
97a -7.3279 122a 1.1474 1.36
98a -7.2575 113a 0.2488 2.24
98a -7.2575 115a 0.5839 10.54
98a -7.2575 117a 0.7136 2.13
98a -7.2575 118a 0.7770 3.13

153 singlet∆E (eV): 7.27Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.2959 109a -0.1956 14.59
98a -7.2575 115a 0.5839 1.35
98a -7.2575 117a 0.7136 1.21
99a -7.1271 117a 0.7136 1.24
99a -7.1271 118a 0.7770 8.94
99a -7.1271 120a 0.9379 3.36
101a -6.6916 120a 0.9379 1.95
102a -6.5571 120a 0.9379 1.16
102a -6.5571 123a 1.2107 1.01
102a -6.5571 125a 1.2865 2.46

154 singlet∆E (eV): 7.28Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3558 109a -0.1956 1.71
96a -8.2959 109a -0.1956 11.69
97a -7.3279 113a 0.2488 2.28
97a -7.3279 117a 0.7136 1.06
97a -7.3279 119a 0.9053 1.61
98a -7.2575 115a 0.5839 5.3
98a -7.2575 116a 0.6751 1.11
98a -7.2575 118a 0.7770 5.77
98a -7.2575 122a 1.1474 1.99
99a -7.1271 116a 0.6751 1.24

155 singlet∆E (eV): 7.30Osc. strength : 8.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3558 109a -0.1956 4.87
95a -8.3558 110a -0.1083 1.05
98a -7.2575 115a 0.5839 3.85
98a -7.2575 116a 0.6751 1.12
99a -7.1271 117a 0.7136 3.48
99a -7.1271 118a 0.7770 7.89
101a -6.6916 125a 1.2865 2.39
103a -6.3582 127a 1.5956 41.98
103a -6.3582 128a 1.7668 13.68

156 singlet∆E (eV): 7.30Osc. strength : 2.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3558 109a -0.1956 2.97
95a -8.3558 110a -0.1083 1.09
97a -7.3279 111a 0.0944 1.04
97a -7.3279 116a 0.6751 3.57
97a -7.3279 117a 0.7136 3.37
97a -7.3279 120a 0.9379 1.47
98a -7.2575 115a 0.5839 1.81
98a -7.2575 116a 0.6751 13.78
98a -7.2575 117a 0.7136 4.54
98a -7.2575 118a 0.7770 3.65

157 singlet∆E (eV): 7.30Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3558 110a -0.1083 1.31
97a -7.3279 115a 0.5839 3.42
97a -7.3279 116a 0.6751 3.65
97a -7.3279 119a 0.9053 1.19
98a -7.2575 115a 0.5839 2.89
98a -7.2575 116a 0.6751 5.64
98a -7.2575 117a 0.7136 5.27
98a -7.2575 118a 0.7770 4.3
98a -7.2575 119a 0.9053 2.95
99a -7.1271 116a 0.6751 1.29

158 singlet∆E (eV): 7.31Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 114a 0.3566 1.86
97a -7.3279 115a 0.5839 1.81
97a -7.3279 117a 0.7136 1.74
97a -7.3279 119a 0.9053 3.13
97a -7.3279 120a 0.9379 1.83
98a -7.2575 114a 0.3566 1.13
98a -7.2575 115a 0.5839 4.47
98a -7.2575 116a 0.6751 5.69
98a -7.2575 118a 0.7770 1.42
99a -7.1271 116a 0.6751 6.59

159 singlet∆E (eV): 7.32Osc. strength : 8.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.2959 109a -0.1956 4.47
97a -7.3279 113a 0.2488 1.41
97a -7.3279 114a 0.3566 1.14
97a -7.3279 115a 0.5839 11.79
97a -7.3279 116a 0.6751 2.5
98a -7.2575 115a 0.5839 4.49
98a -7.2575 118a 0.7770 2.9
98a -7.2575 119a 0.9053 1.48
99a -7.1271 116a 0.6751 4.67
99a -7.1271 117a 0.7136 5.97

160 singlet∆E (eV): 7.34Osc. strength : 8.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3558 109a -0.1956 2.36
97a -7.3279 116a 0.6751 2.1
97a -7.3279 117a 0.7136 1.53
97a -7.3279 119a 0.9053 3.32
97a -7.3279 120a 0.9379 1.34
98a -7.2575 115a 0.5839 9.98
98a -7.2575 120a 0.9379 1.27
99a -7.1271 119a 0.9053 2.05
99a -7.1271 120a 0.9379 5.24
100a -6.7112 118a 0.7770 1.2

161 singlet∆E (eV): 7.35Osc. strength : 1.41E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.2247 105a -1.0851 1.26
94a -8.4389 110a -0.1083 1.37
95a -8.3558 109a -0.1956 38.92
95a -8.3558 110a -0.1083 4.37
96a -8.2959 110a -0.1083 1.89
97a -7.3279 115a 0.5839 1.02
98a -7.2575 116a 0.6751 1.06
98a -7.2575 117a 0.7136 1.16
102a -6.5571 124a 1.2490 2.51
102a -6.5571 125a 1.2865 1.22

162 singlet∆E (eV): 7.36Osc. strength : 3.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4389 109a -0.1956 1.69
95a -8.3558 109a -0.1956 4.12
95a -8.3558 110a -0.1083 1.95
97a -7.3279 115a 0.5839 16.75
97a -7.3279 120a 0.9379 1.73
97a -7.3279 122a 1.1474 1.27
97a -7.3279 123a 1.2107 2.38
98a -7.2575 115a 0.5839 1.4
98a -7.2575 117a 0.7136 1.51
98a -7.2575 119a 0.9053 3.34

163 singlet∆E (eV): 7.37Osc. strength : 2.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3558 109a -0.1956 1.07
97a -7.3279 115a 0.5839 14.33
97a -7.3279 116a 0.6751 6.6
97a -7.3279 117a 0.7136 1.13
97a -7.3279 123a 1.2107 1.52
98a -7.2575 115a 0.5839 1.25
98a -7.2575 116a 0.6751 1.22
98a -7.2575 117a 0.7136 18.85
98a -7.2575 119a 0.9053 1.68
98a -7.2575 120a 0.9379 1.12

164 singlet∆E (eV): 7.37Osc. strength : 9.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3558 111a 0.0944 1.46
97a -7.3279 114a 0.3566 3.33
97a -7.3279 116a 0.6751 23.13
97a -7.3279 117a 0.7136 2.93
97a -7.3279 120a 0.9379 3.82
97a -7.3279 121a 1.0768 1.06
98a -7.2575 116a 0.6751 15.26
98a -7.2575 117a 0.7136 14.65
99a -7.1271 115a 0.5839 2.15
99a -7.1271 116a 0.6751 2.21

165 singlet∆E (eV): 7.38Osc. strength : 5.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 111a 0.0944 1.61
94a -8.4389 109a -0.1956 2.12
95a -8.3558 109a -0.1956 7.82
95a -8.3558 110a -0.1083 2.34
97a -7.3279 116a 0.6751 6.07
97a -7.3279 119a 0.9053 1.2
97a -7.3279 120a 0.9379 1.1
97a -7.3279 122a 1.1474 1.19
98a -7.2575 114a 0.3566 1.91
98a -7.2575 116a 0.6751 11.06

166 singlet∆E (eV): 7.39Osc. strength : 9.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4389 109a -0.1956 1.46
95a -8.3558 109a -0.1956 3.13
95a -8.3558 110a -0.1083 2.51
98a -7.2575 118a 0.7770 1.05
100a -6.7112 117a 0.7136 1.73
100a -6.7112 118a 0.7770 3.9
100a -6.7112 119a 0.9053 8.19
100a -6.7112 121a 1.0768 4.07
100a -6.7112 122a 1.1474 11.28
100a -6.7112 123a 1.2107 2.87

167 singlet∆E (eV): 7.40Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.2247 105a -1.0851 1.22
92a -9.1997 105a -1.0851 1.14
94a -8.4389 109a -0.1956 1.58
97a -7.3279 115a 0.5839 1.24
97a -7.3279 117a 0.7136 2.25
101a -6.6916 121a 1.0768 1.42
101a -6.6916 123a 1.2107 3.69
102a -6.5571 124a 1.2490 1.38
103a -6.3582 124a 1.2490 1.48
103a -6.3582 125a 1.2865 1.14

168 singlet∆E (eV): 7.40Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.2247 105a -1.0851 5.51
91a -9.2247 106a -0.8943 1.48
92a -9.1997 105a -1.0851 2.8
93a -8.5212 111a 0.0944 2.79
94a -8.4389 109a -0.1956 13.87
95a -8.3558 109a -0.1956 3.11
95a -8.3558 110a -0.1083 11.61
97a -7.3279 116a 0.6751 2.67
97a -7.3279 117a 0.7136 1.34
97a -7.3279 120a 0.9379 1.97

169 singlet∆E (eV): 7.41Osc. strength : 1.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.2247 105a -1.0851 8.69
91a -9.2247 106a -0.8943 3
91a -9.2247 109a -0.1956 1.31
92a -9.1997 105a -1.0851 4.21
92a -9.1997 106a -0.8943 1.15
94a -8.4389 109a -0.1956 1.84
95a -8.3558 109a -0.1956 1.32
97a -7.3279 116a 0.6751 2.36
99a -7.1271 118a 0.7770 1.19
100a -6.7112 121a 1.0768 4.45

170 singlet∆E (eV): 7.41Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.2247 105a -1.0851 10.46
91a -9.2247 106a -0.8943 2.98
91a -9.2247 109a -0.1956 1.31
92a -9.1997 105a -1.0851 8.28
92a -9.1997 106a -0.8943 1.85
94a -8.4389 109a -0.1956 3.98
95a -8.3558 110a -0.1083 1.86
96a -8.2959 110a -0.1083 4.69
97a -7.3279 117a 0.7136 3.46
97a -7.3279 118a 0.7770 1.98

171 singlet∆E (eV): 7.42Osc. strength : 9.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.2247 105a -1.0851 8.29
91a -9.2247 106a -0.8943 3.25
91a -9.2247 109a -0.1956 1.3
92a -9.1997 105a -1.0851 6.79
92a -9.1997 106a -0.8943 1.97
93a -8.5212 109a -0.1956 1.2
94a -8.4389 109a -0.1956 4.13
95a -8.3558 110a -0.1083 6.52
100a -6.7112 119a 0.9053 2.01
100a -6.7112 121a 1.0768 4.07

172 singlet∆E (eV): 7.42Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3558 109a -0.1956 1.01
95a -8.3558 110a -0.1083 10.52
96a -8.2959 110a -0.1083 2.44
97a -7.3279 117a 0.7136 38.26
97a -7.3279 118a 0.7770 1.69
97a -7.3279 120a 0.9379 2.9
98a -7.2575 116a 0.6751 3.3
98a -7.2575 125a 1.2865 1.4
99a -7.1271 124a 1.2490 1.9
100a -6.7112 125a 1.2865 1.19

173 singlet∆E (eV): 7.44Osc. strength : 3.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.2959 110a -0.1083 7.37
99a -7.1271 119a 0.9053 1.45
99a -7.1271 120a 0.9379 1.21
99a -7.1271 121a 1.0768 1.54
100a -6.7112 124a 1.2490 12.62
101a -6.6916 119a 0.9053 2.11
101a -6.6916 121a 1.0768 2.72
101a -6.6916 122a 1.1474 2.41
101a -6.6916 124a 1.2490 44.66
101a -6.6916 125a 1.2865 2.49

174 singlet∆E (eV): 7.44Osc. strength : 3.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3558 110a -0.1083 1.96
96a -8.2959 109a -0.1956 6.01
96a -8.2959 110a -0.1083 54.34
96a -8.2959 111a 0.0944 2.23
96a -8.2959 114a 0.3566 1.79
100a -6.7112 121a 1.0768 2.13
100a -6.7112 123a 1.2107 2.19
100a -6.7112 125a 1.2865 1.23
101a -6.6916 124a 1.2490 8.89
103a -6.3582 129a 1.8492 1.12

175 singlet∆E (eV): 7.46Osc. strength : 5.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.2247 105a -1.0851 1.21
92a -9.1997 105a -1.0851 1.82
93a -8.5212 109a -0.1956 5.79
93a -8.5212 110a -0.1083 1.44
94a -8.4389 109a -0.1956 17.88
94a -8.4389 110a -0.1083 7.92
94a -8.4389 111a 0.0944 3.19
95a -8.3558 109a -0.1956 1.77
95a -8.3558 110a -0.1083 12.65
95a -8.3558 114a 0.3566 1.05

176 singlet∆E (eV): 7.47Osc. strength : 8.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.2247 105a -1.0851 2.81
91a -9.2247 106a -0.8943 1.16
92a -9.1997 105a -1.0851 6.02
93a -8.5212 109a -0.1956 7.29
93a -8.5212 110a -0.1083 4.45
94a -8.4389 111a 0.0944 2.03
95a -8.3558 111a 0.0944 1.47
96a -8.2959 110a -0.1083 1.02
97a -7.3279 116a 0.6751 1.06
98a -7.2575 118a 0.7770 2.57

177 singlet∆E (eV): 7.48Osc. strength : 6.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 109a -0.1956 9.73
93a -8.5212 110a -0.1083 4.83
94a -8.4389 109a -0.1956 10.67
94a -8.4389 110a -0.1083 4.4
94a -8.4389 111a 0.0944 1.89
95a -8.3558 110a -0.1083 10.31
95a -8.3558 111a 0.0944 4.69
96a -8.2959 110a -0.1083 2.91
97a -7.3279 118a 0.7770 3.61
98a -7.2575 118a 0.7770 2.98

178 singlet∆E (eV): 7.48Osc. strength : 3.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.2247 105a -1.0851 5.34
91a -9.2247 106a -0.8943 1.58
92a -9.1997 105a -1.0851 21.7
93a -8.5212 109a -0.1956 9.45
93a -8.5212 110a -0.1083 3.27
94a -8.4389 111a 0.0944 1.83
95a -8.3558 111a 0.0944 2.22
97a -7.3279 117a 0.7136 1.17
97a -7.3279 118a 0.7770 3.15
98a -7.2575 119a 0.9053 1.59

179 singlet∆E (eV): 7.48Osc. strength : 2.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.2247 105a -1.0851 10.55
92a -9.1997 105a -1.0851 5.85
92a -9.1997 106a -0.8943 1.48
93a -8.5212 109a -0.1956 8.76
93a -8.5212 110a -0.1083 2.48
94a -8.4389 110a -0.1083 2.31
94a -8.4389 111a 0.0944 3.13
95a -8.3558 110a -0.1083 1.07
97a -7.3279 115a 0.5839 1.24
97a -7.3279 116a 0.6751 5.14

180 singlet∆E (eV): 7.49Osc. strength : 2.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.2247 105a -1.0851 3.97
92a -9.1997 105a -1.0851 6.46
95a -8.3558 112a 0.1460 1.14
98a -7.2575 116a 0.6751 1.71
98a -7.2575 117a 0.7136 1.16
98a -7.2575 120a 0.9379 1.03
98a -7.2575 121a 1.0768 1.18
99a -7.1271 119a 0.9053 2.87
100a -6.7112 124a 1.2490 1.06
101a -6.6916 124a 1.2490 1.52

181 singlet∆E (eV): 7.49Osc. strength : 4.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 109a -0.1956 1.17
97a -7.3279 113a 0.2488 1.14
97a -7.3279 115a 0.5839 4.31
97a -7.3279 117a 0.7136 1.52
97a -7.3279 118a 0.7770 6.48
98a -7.2575 117a 0.7136 3.94
98a -7.2575 118a 0.7770 32.25
98a -7.2575 119a 0.9053 1.85
99a -7.1271 116a 0.6751 1
99a -7.1271 118a 0.7770 3.92

182 singlet∆E (eV): 7.50Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.2247 105a -1.0851 4.16
91a -9.2247 106a -0.8943 1.08
92a -9.1997 105a -1.0851 14.91
94a -8.4389 110a -0.1083 2.69
95a -8.3558 109a -0.1956 1.69
95a -8.3558 110a -0.1083 2.28
99a -7.1271 119a 0.9053 3.01
99a -7.1271 120a 0.9379 2.01
99a -7.1271 121a 1.0768 3.65
103a -6.3582 128a 1.7668 1.27

183 singlet∆E (eV): 7.52Osc. strength : 2.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 115a 0.5839 3.94
97a -7.3279 116a 0.6751 2.09
97a -7.3279 118a 0.7770 1.31
97a -7.3279 121a 1.0768 2.23
98a -7.2575 119a 0.9053 1.29
98a -7.2575 121a 1.0768 3.7
99a -7.1271 116a 0.6751 1.29
99a -7.1271 120a 0.9379 2.99
99a -7.1271 121a 1.0768 4.73
99a -7.1271 122a 1.1474 1.73

184 singlet∆E (eV): 7.53Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 116a 0.6751 3.47
97a -7.3279 118a 0.7770 12.12
97a -7.3279 121a 1.0768 2.36
98a -7.2575 115a 0.5839 1.31
99a -7.1271 123a 1.2107 1.69
102a -6.5571 127a 1.5956 2.97
104a -6.1211 130a 2.0049 6.06
104a -6.1211 131a 2.0382 50.6

185 singlet∆E (eV): 7.55Osc. strength : 5.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.2247 105a -1.0851 19.2
91a -9.2247 106a -0.8943 10.32
91a -9.2247 108a -0.5999 3.33
91a -9.2247 109a -0.1956 7.51
91a -9.2247 110a -0.1083 4.32
92a -9.1997 105a -1.0851 4.01
92a -9.1997 106a -0.8943 7.28
92a -9.1997 108a -0.5999 1.41
92a -9.1997 109a -0.1956 2.66
92a -9.1997 110a -0.1083 1.44

186 singlet∆E (eV): 7.55Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.2247 105a -1.0851 5.86
91a -9.2247 106a -0.8943 3.62
91a -9.2247 109a -0.1956 2.74
91a -9.2247 110a -0.1083 1.56
92a -9.1997 106a -0.8943 2.22
97a -7.3279 117a 0.7136 2.37
97a -7.3279 118a 0.7770 14.87
97a -7.3279 119a 0.9053 1.07
98a -7.2575 117a 0.7136 1.19
98a -7.2575 118a 0.7770 2.85

187 singlet∆E (eV): 7.56Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.2247 105a -1.0851 1.12
93a -8.5212 111a 0.0944 1.05
94a -8.4389 109a -0.1956 20.37
94a -8.4389 110a -0.1083 45.29
95a -8.3558 109a -0.1956 1.46
95a -8.3558 110a -0.1083 3.25
100a -6.7112 123a 1.2107 1.16
100a -6.7112 125a 1.2865 3.41
100a -6.7112 127a 1.5956 1.17
103a -6.3582 129a 1.8492 4.28

188 singlet∆E (eV): 7.56Osc. strength : 3.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4389 110a -0.1083 3.66
97a -7.3279 115a 0.5839 1.03
97a -7.3279 118a 0.7770 12.29
97a -7.3279 119a 0.9053 1.22
98a -7.2575 118a 0.7770 5.74
98a -7.2575 119a 0.9053 1.32
99a -7.1271 121a 1.0768 2.38
100a -6.7112 121a 1.0768 3.37
100a -6.7112 123a 1.2107 2.97
100a -6.7112 125a 1.2865 23.84

189 singlet∆E (eV): 7.57Osc. strength : 9.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4389 109a -0.1956 1.6
94a -8.4389 110a -0.1083 4.23
97a -7.3279 115a 0.5839 3.23
97a -7.3279 118a 0.7770 2.21
97a -7.3279 119a 0.9053 2.03
97a -7.3279 121a 1.0768 1.26
97a -7.3279 122a 1.1474 1.84
97a -7.3279 123a 1.2107 1.13
98a -7.2575 118a 0.7770 4.84
98a -7.2575 119a 0.9053 2.28

190 singlet∆E (eV): 7.59Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.1997 105a -1.0851 1.59
92a -9.1997 106a -0.8943 1.92
94a -8.4389 110a -0.1083 1.51
94a -8.4389 112a 0.1460 5.03
95a -8.3558 111a 0.0944 3.42
95a -8.3558 112a 0.1460 33.7
97a -7.3279 121a 1.0768 1.07
97a -7.3279 122a 1.1474 1.17
98a -7.2575 120a 0.9379 1.32
98a -7.2575 121a 1.0768 1.5

191 singlet∆E (eV): 7.60Osc. strength : 9.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.1997 105a -1.0851 1.92
92a -9.1997 106a -0.8943 1.08
94a -8.4389 112a 0.1460 2.1
95a -8.3558 111a 0.0944 2.21
95a -8.3558 112a 0.1460 16.37
97a -7.3279 119a 0.9053 1.08
97a -7.3279 121a 1.0768 5.48
97a -7.3279 122a 1.1474 2.77
98a -7.2575 122a 1.1474 1.83
99a -7.1271 119a 0.9053 1.32

192 singlet∆E (eV): 7.61Osc. strength : 6.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.1997 106a -0.8943 1.49
93a -8.5212 109a -0.1956 1.32
95a -8.3558 112a 0.1460 3.96
97a -7.3279 117a 0.7136 1.18
97a -7.3279 119a 0.9053 4.03
97a -7.3279 120a 0.9379 3.1
98a -7.2575 117a 0.7136 1.34
98a -7.2575 119a 0.9053 3.76
98a -7.2575 120a 0.9379 2.87
98a -7.2575 121a 1.0768 12.33

193 singlet∆E (eV): 7.63Osc. strength : 5.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5212 110a -0.1083 1.99
95a -8.3558 112a 0.1460 1.39
97a -7.3279 117a 0.7136 2.18
97a -7.3279 119a 0.9053 1.51
97a -7.3279 121a 1.0768 5.29
97a -7.3279 122a 1.1474 1.01
98a -7.2575 119a 0.9053 1.92
98a -7.2575 120a 0.9379 2.17
98a -7.2575 121a 1.0768 3.08
98a -7.2575 122a 1.1474 1.4

194 singlet∆E (eV): 7.63Osc. strength : 4.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 119a 0.9053 1.63
97a -7.3279 121a 1.0768 8.45
97a -7.3279 122a 1.1474 1.02
98a -7.2575 120a 0.9379 3.56
98a -7.2575 121a 1.0768 2.73
99a -7.1271 120a 0.9379 1.13
99a -7.1271 122a 1.1474 3.04
99a -7.1271 124a 1.2490 1.46
100a -6.7112 122a 1.1474 1.55
100a -6.7112 124a 1.2490 2.19

195 singlet∆E (eV): 7.64Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.2247 106a -0.8943 1.2
93a -8.5212 109a -0.1956 2.23
93a -8.5212 110a -0.1083 3.01
98a -7.2575 121a 1.0768 3.45
100a -6.7112 122a 1.1474 2.69
100a -6.7112 124a 1.2490 4.11
100a -6.7112 125a 1.2865 1.97
100a -6.7112 126a 1.5226 11.18
100a -6.7112 127a 1.5956 2.79
101a -6.6916 124a 1.2490 1.01

196 singlet∆E (eV): 7.65Osc. strength : 7.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.2247 106a -0.8943 2.39
92a -9.1997 106a -0.8943 1.66
93a -8.5212 109a -0.1956 3.45
93a -8.5212 110a -0.1083 3.09
97a -7.3279 120a 0.9379 2.64
97a -7.3279 121a 1.0768 3.29
98a -7.2575 119a 0.9053 5.4
98a -7.2575 121a 1.0768 4.89
99a -7.1271 118a 0.7770 2.8
99a -7.1271 119a 0.9053 16.91

197 singlet∆E (eV): 7.65Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.2247 106a -0.8943 3.39
92a -9.1997 106a -0.8943 5.58
93a -8.5212 109a -0.1956 25.59
93a -8.5212 110a -0.1083 37.14
97a -7.3279 120a 0.9379 1.01
97a -7.3279 121a 1.0768 2
99a -7.1271 119a 0.9053 1.34
99a -7.1271 121a 1.0768 2.3
102a -6.5571 127a 1.5956 2.38
104a -6.1211 133a 2.1813 2.38

198 singlet∆E (eV): 7.67Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3279 121a 1.0768 1.18
98a -7.2575 121a 1.0768 6.19
98a -7.2575 122a 1.1474 1.77
98a -7.2575 123a 1.2107 1.49
99a -7.1271 119a 0.9053 2.06
99a -7.1271 121a 1.0768 1.44
99a -7.1271 122a 1.1474 1.69
99a -7.1271 123a 1.2107 3.06
99a -7.1271 125a 1.2865 3.37
100a -6.7112 122a 1.1474 1.32

199 singlet∆E (eV): 7.68Osc. strength : 2.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.2247 106a -0.8943 3.77
92a -9.1997 106a -0.8943 7.93
96a -8.2959 110a -0.1083 1.22
96a -8.2959 111a 0.0944 13.89
96a -8.2959 112a 0.1460 16.48
98a -7.2575 122a 1.1474 1.06
98a -7.2575 123a 1.2107 1.28
99a -7.1271 122a 1.1474 1.12
99a -7.1271 123a 1.2107 4.48
99a -7.1271 125a 1.2865 1.15

200 singlet∆E (eV): 7.69Osc. strength : 7.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.2247 106a -0.8943 3.7
92a -9.1997 106a -0.8943 11.94
97a -7.3279 122a 1.1474 2.61
98a -7.2575 119a 0.9053 5.4
98a -7.2575 121a 1.0768 1.75
98a -7.2575 122a 1.1474 1.03
98a -7.2575 123a 1.2107 2.15
99a -7.1271 120a 0.9379 2.27
99a -7.1271 121a 1.0768 1.74
99a -7.1271 122a 1.1474 2.38

Final results

Total Energy -1968.63330575 Eh
Final Single Point Energy -1968.54500683
CPCM Dielectric -0.07751798 Eh
Nuclear Repulsion 2897.83067455 Eh

Report data Creative Commons License
This HTML file Creative Commons License