GENERAL INFO

Title: /Principal_dataset/3f 3f-f_methanol__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328779
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 1.665783
S2 C20 1.666689
H3 C11 1.084691
N4 H29 1.007965
N4 H30 1.019879
N4 C23 1.326695
N5 C17 1.331464
N5 H31 1.014204
N5 H32 1.008339
O6 C26 1.241440
O7 C16 1.242623
C8 H35 1.095525
C8 C12 1.518070
C8 C25 1.506667
C8 C15 1.514362
C9 H36 1.084080
C9 C11 1.382388
C9 C10 1.390386
C10 H37 1.083106
C10 C12 1.384967
C11 C13 1.389192
C12 C14 1.405425
C13 C14 1.389178
C13 H38 1.082000
C14 O39 1.353001
C15 C16 1.409035
C15 C17 1.384648
C16 N18 1.393544
C17 N19 1.369673
N18 C20 1.343745
N18 H34 1.012015
N19 C20 1.351373
N19 H28 1.012007
N21 H27 1.012464
N21 C23 1.371844
N21 C22 1.351746
C22 N24 1.344932
C23 C25 1.385490
N24 C26 1.391713
N24 H33 1.012134
C25 C26 1.413617
O39 C40 1.414757
C40 H42 1.094066
C40 H41 1.089353
C40 H43 1.094181

Solvation input

CPCM Dielectric -0.07498677Eh

Parameters:
Epsilon 32.6130
Refrac 1.3288
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 -1968.64231146 Eh
Nuclear Repulsion 2898.06748018 Eh
Electronic Energy -4866.70979164 Eh
One Electron Energy -8461.49860571 Eh
Two Electron Energy 3594.78881407 Eh
Potential Energy -3929.88453325 Eh
Kinetic Energy 1961.24222179 Eh
Virial Ratio 2.00377316

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.07579 -1.40511 0.67069
y 12.92894 -12.66115 0.26778
z 10.95161 -10.56737 0.38424
μ [Debye] 2.07926

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 -72.347297 0.00 0 0.0000
1 singlet -72.195910 4.12 33226 300.975 3.31E-03 1.73E-01 5.18E-02 3.45E-03 1.81E-01
2 singlet -72.195289 4.14 33362 299.746 1.07E-03 8.92E-02 5.03E-02 8.51E-03 1.02E-01
3 singlet -72.189935 4.28 34537 289.549 4.68E-01 -2.04 -5.14E-01 -3.32E-02 2.11
4 singlet -72.180107 4.55 36694 272.528 8.02E-02 -4.02E-01 4.41E-01 6.02E-01 8.48E-01
5 singlet -72.178273 4.60 37096 269.570 6.05E-02 -4.77E-01 3.41E-01 4.38E-01 7.32E-01
6 singlet -72.175380 4.68 37731 265.034 1.82E-02 1.44E-01 -1.37E-01 -3.44E-01 3.98E-01
7 singlet -72.174353 4.71 37957 263.460 1.21E-01 2.31E-01 9.12E-01 -4.09E-01 1.02
8 singlet -72.171918 4.77 38491 259.803 3.54E-02 1.59E-01 -4.76E-01 -2.24E-01 5.50E-01
9 singlet -72.169441 4.84 39035 256.184 2.47E-01 8.25E-02 -1.00 -1.03 1.44
10 singlet -72.169169 4.85 39095 255.793 1.03E-02 -2.64E-01 -1.02E-01 -8.46E-02 2.95E-01
11 singlet -72.165685 4.94 39859 250.885 1.55E-01 1.08 9.24E-03 3.36E-01 1.13
12 singlet -72.163769 4.99 40280 248.267 2.51E-02 4.01E-01 1.86E-01 -9.70E-02 4.53E-01
13 singlet -72.162209 5.04 40622 246.174 6.59E-03 1.79E-01 6.56E-02 -1.29E-01 2.31E-01
14 singlet -72.160519 5.08 40993 243.947 3.34E-02 -3.40E-01 -3.51E-01 1.68E-01 5.17E-01
15 singlet -72.159756 5.10 41160 242.955 2.72E-03 6.47E-02 -1.16E-01 -6.33E-02 1.47E-01
16 singlet -72.159313 5.12 41258 242.381 2.46E-03 1.30E-01 2.48E-02 4.51E-02 1.40E-01
17 singlet -72.158685 5.13 41395 241.575 3.09E-03 1.31E-01 8.10E-02 -2.74E-02 1.56E-01
18 singlet -72.157126 5.17 41738 239.595 2.38E-02 2.01E-01 3.23E-01 2.07E-01 4.34E-01
19 singlet -72.154990 5.23 42206 236.933 6.61E-03 -6.59E-04 -2.26E-01 2.00E-02 2.27E-01
20 singlet -72.154467 5.25 42321 236.290 2.38E-03 -6.13E-02 1.21E-01 5.08E-03 1.36E-01
21 singlet -72.152979 5.29 42648 234.481 1.48E-02 -2.90E-01 -6.64E-02 1.60E-01 3.38E-01
22 singlet -72.150433 5.36 43207 231.449 1.84E-01 1.01 5.93E-01 1.84E-01 1.18
23 singlet -72.149626 5.38 43384 230.504 2.57E-02 1.48E-01 -3.22E-01 -2.62E-01 4.41E-01
24 singlet -72.146956 5.45 43970 227.432 1.85E-01 1.14 1.14E-01 -2.47E-01 1.17
25 singlet -72.145420 5.49 44307 225.702 7.21E-02 7.05E-02 5.62E-01 4.63E-01 7.32E-01
26 singlet -72.145340 5.50 44324 225.611 2.04E-02 1.36E-01 -1.96E-01 -3.07E-01 3.89E-01
27 singlet -72.144471 5.52 44515 224.645 6.94E-03 -3.74E-02 3.74E-02 -2.20E-01 2.26E-01
28 singlet -72.142727 5.57 44898 222.731 1.49E-02 1.05E-01 -3.02E-01 -8.15E-02 3.30E-01
29 singlet -72.142092 5.58 45037 222.041 2.58E-03 -9.73E-02 9.57E-02 -1.55E-02 1.37E-01
30 singlet -72.141763 5.59 45109 221.686 1.90E-02 8.36E-02 -3.44E-02 3.62E-01 3.73E-01
31 singlet -72.140919 5.62 45295 220.779 9.11E-03 -2.54E-02 -1.43E-01 -2.12E-01 2.57E-01
32 singlet -72.140668 5.62 45350 220.511 4.41E-02 -2.82E-02 5.34E-01 -1.84E-01 5.66E-01
33 singlet -72.139809 5.65 45538 219.597 6.37E-02 7.76E-02 4.25E-01 -5.23E-01 6.78E-01
34 singlet -72.139323 5.66 45645 219.085 3.15E-03 -7.42E-02 8.76E-02 -9.79E-02 1.50E-01
35 singlet -72.137450 5.71 46056 217.129 9.48E-03 -1.42E-01 9.84E-02 1.94E-01 2.60E-01
36 singlet -72.136679 5.73 46225 216.335 3.82E-03 3.98E-03 2.01E-02 -1.63E-01 1.64E-01
37 singlet -72.136554 5.73 46253 216.206 1.64E-02 1.66E-02 -9.18E-02 -3.29E-01 3.42E-01
38 singlet -72.135685 5.76 46443 215.318 1.02E-02 -1.29E-01 -1.81E-01 1.50E-01 2.69E-01
39 singlet -72.135134 5.77 46564 214.759 4.43E-03 -1.26E-01 -7.99E-02 -9.42E-02 1.77E-01
40 singlet -72.134726 5.78 46654 214.347 4.21E-02 -5.12E-01 -9.51E-02 -1.60E-01 5.45E-01
41 singlet -72.133459 5.82 46932 213.077 1.50E-02 4.95E-02 9.32E-02 -3.07E-01 3.25E-01
42 singlet -72.132231 5.85 47202 211.860 5.40E-02 2.54E-02 -5.68E-01 -2.29E-01 6.13E-01
43 singlet -72.131811 5.86 47294 211.447 6.98E-03 1.84E-01 1.20E-01 -1.06E-02 2.20E-01
44 singlet -72.131043 5.88 47462 210.696 1.84E-02 2.75E-01 1.30E-01 1.87E-01 3.58E-01
45 singlet -72.130363 5.90 47611 210.036 8.63E-02 -7.42E-01 6.03E-02 -2.03E-01 7.72E-01
46 singlet -72.129557 5.92 47788 209.259 1.14E-02 -1.18E-02 -2.62E-01 9.95E-02 2.80E-01
47 singlet -72.128772 5.95 47961 208.506 2.10E-02 -2.39E-01 5.51E-02 -2.90E-01 3.80E-01
48 singlet -72.128303 5.96 48064 208.060 1.34E-01 8.62E-02 -7.19E-01 6.32E-01 9.61E-01
49 singlet -72.127266 5.99 48291 207.079 4.28E-02 -1.48E-01 4.17E-01 -3.08E-01 5.40E-01
50 singlet -72.125939 6.02 48582 205.838 2.61E-03 -5.91E-02 7.29E-02 9.43E-02 1.33E-01
51 singlet -72.125544 6.03 48669 205.471 2.57E-02 1.33E-01 -2.84E-01 2.73E-01 4.16E-01
52 singlet -72.125492 6.04 48681 205.423 1.92E-02 3.09E-01 -9.75E-02 1.58E-01 3.61E-01
53 singlet -72.124808 6.05 48831 204.792 2.87E-03 -1.08E-01 -6.52E-02 -5.74E-02 1.39E-01
54 singlet -72.124619 6.06 48872 204.618 1.09E-02 -2.27E-01 -1.48E-01 -9.99E-03 2.72E-01
55 singlet -72.123372 6.09 49146 203.478 1.14E-02 1.32E-01 2.17E-02 2.41E-01 2.76E-01
56 singlet -72.121293 6.15 49602 201.607 1.11E-03 6.53E-02 -4.14E-02 -3.78E-02 8.61E-02
57 singlet -72.121134 6.15 49637 201.465 4.62E-04 2.30E-03 -4.61E-03 -5.51E-02 5.54E-02
58 singlet -72.120542 6.17 49767 200.939 3.68E-02 1.56E-01 -2.48E-01 -3.96E-01 4.93E-01
59 singlet -72.120278 6.18 49825 200.706 5.78E-03 -6.56E-02 -1.69E-01 7.16E-02 1.95E-01
60 singlet -72.118947 6.21 50117 199.535 6.29E-03 5.08E-02 1.92E-01 -3.95E-02 2.03E-01
61 singlet -72.118490 6.23 50217 199.137 1.31E-02 4.92E-02 1.55E-01 -2.44E-01 2.93E-01
62 singlet -72.117972 6.24 50331 198.687 2.00E-02 2.20E-01 -2.86E-01 -1.78E-02 3.61E-01
63 singlet -72.117447 6.25 50446 198.233 1.43E-02 -2.53E-01 -1.15E-01 -1.28E-01 3.06E-01
64 singlet -72.117185 6.26 50504 198.007 6.71E-03 1.37E-01 -3.48E-02 -1.54E-01 2.09E-01
65 singlet -72.116855 6.27 50576 197.724 1.70E-02 3.07E-01 -3.45E-03 -1.27E-01 3.33E-01
66 singlet -72.116364 6.28 50684 197.304 3.23E-03 5.03E-02 1.26E-01 -4.91E-02 1.45E-01
67 singlet -72.116215 6.29 50717 197.176 7.17E-03 6.11E-02 -4.49E-02 -2.01E-01 2.15E-01
68 singlet -72.115480 6.31 50878 196.552 2.22E-03 -6.47E-02 -9.72E-02 -2.77E-02 1.20E-01
69 singlet -72.114888 6.32 51008 196.050 2.96E-03 9.14E-02 5.08E-02 9.05E-02 1.38E-01
70 singlet -72.114512 6.33 51090 195.734 3.51E-03 -1.40E-01 1.84E-02 -5.09E-02 1.50E-01
71 singlet -72.114287 6.34 51140 195.545 5.27E-03 7.68E-02 6.35E-02 1.54E-01 1.84E-01
72 singlet -72.114104 6.35 51180 195.392 4.13E-03 1.10E-01 -1.09E-01 5.03E-02 1.63E-01
73 singlet -72.113407 6.36 51333 194.809 4.09E-03 1.28E-01 -9.70E-02 1.59E-02 1.62E-01
74 singlet -72.113309 6.37 51354 194.727 3.51E-03 -7.93E-02 -8.06E-02 -9.85E-02 1.50E-01
75 singlet -72.113156 6.37 51388 194.601 3.02E-03 7.35E-02 -2.10E-02 1.16E-01 1.39E-01
76 singlet -72.112362 6.39 51562 193.942 4.91E-03 -1.02E-01 -1.37E-01 4.61E-02 1.77E-01
77 singlet -72.111884 6.41 51667 193.549 6.24E-04 2.26E-03 6.28E-02 -4.21E-03 6.30E-02
78 singlet -72.111035 6.43 51853 192.853 1.36E-02 -2.62E-01 -1.27E-01 4.00E-02 2.94E-01
79 singlet -72.110668 6.44 51934 192.554 2.23E-03 -9.45E-02 -1.60E-02 7.04E-02 1.18E-01
80 singlet -72.110358 6.45 52002 192.302 2.13E-03 5.98E-03 4.23E-02 1.07E-01 1.16E-01
81 singlet -72.110029 6.46 52074 192.036 1.24E-02 1.79E-01 -1.54E-01 -1.49E-01 2.80E-01
82 singlet -72.109519 6.47 52186 191.623 1.08E-03 7.66E-02 7.62E-03 3.07E-02 8.29E-02
83 singlet -72.108846 6.49 52334 191.083 1.07E-02 -2.01E-01 -1.31E-02 -1.63E-01 2.59E-01
84 singlet -72.108669 6.49 52373 190.941 4.92E-03 1.23E-01 -9.52E-02 8.19E-02 1.76E-01
85 singlet -72.107916 6.51 52538 190.341 7.67E-03 1.70E-01 -1.27E-01 -5.26E-02 2.19E-01
86 singlet -72.107661 6.52 52594 190.138 2.63E-02 1.70E-01 -3.66E-01 -4.04E-02 4.06E-01
87 singlet -72.106658 6.55 52814 189.345 2.55E-02 2.51E-01 -3.07E-01 -3.62E-02 3.98E-01
88 singlet -72.104685 6.60 53247 187.805 1.03E-01 7.84E-01 -5.55E-02 1.39E-01 7.98E-01
89 singlet -72.104311 6.61 53329 187.517 5.95E-02 -3.82E-01 1.50E-01 -4.45E-01 6.06E-01
90 singlet -72.104173 6.62 53360 187.410 2.25E-02 3.50E-01 -6.68E-02 -1.09E-01 3.73E-01
91 singlet -72.102868 6.65 53646 186.410 1.00E-01 -2.72E-01 4.41E-01 5.88E-01 7.84E-01
92 singlet -72.102731 6.65 53676 186.305 1.01E-01 1.18E-01 7.50E-01 -2.10E-01 7.88E-01
93 singlet -72.102687 6.66 53686 186.271 5.56E-03 -2.30E-02 -1.46E-01 -1.10E-01 1.84E-01
94 singlet -72.102390 6.66 53751 186.045 1.02E-02 2.32E-01 4.17E-02 -8.33E-02 2.50E-01
95 singlet -72.101693 6.68 53904 185.518 1.82E-01 -8.97E-02 1.03 -1.87E-01 1.05
96 singlet -72.100744 6.71 54112 184.804 1.11E-01 3.81E-01 6.28E-01 3.68E-01 8.22E-01
97 singlet -72.100443 6.72 54178 184.578 2.95E-02 -1.60E-02 1.50E-01 3.95E-01 4.23E-01
98 singlet -72.100038 6.73 54267 184.276 6.20E-02 -4.28E-01 -7.72E-02 4.31E-01 6.13E-01
99 singlet -72.099639 6.74 54354 183.979 6.17E-02 -1.30E-01 -5.94E-01 -5.75E-02 6.11E-01
100 singlet -72.099464 6.74 54393 183.850 1.38E-01 -6.49E-01 5.86E-01 -2.65E-01 9.14E-01
101 singlet -72.098928 6.76 54511 183.452 1.16E-02 1.02E-01 -2.04E-01 1.33E-01 2.64E-01
102 singlet -72.098733 6.76 54553 183.308 1.82E-02 -1.19E-01 -3.03E-01 6.12E-02 3.31E-01
103 singlet -72.098653 6.77 54571 183.250 2.46E-01 -2.04E-02 9.74E-01 -7.32E-01 1.21
104 singlet -72.098283 6.78 54652 182.977 1.10E-01 5.38E-01 4.85E-02 -6.12E-01 8.16E-01
105 singlet -72.098055 6.78 54702 182.810 1.15E-02 1.13E-01 1.86E-01 -1.48E-01 2.64E-01
106 singlet -72.097685 6.79 54783 182.539 1.26E-01 -8.59E-04 -6.50E-01 5.82E-01 8.73E-01
107 singlet -72.097224 6.80 54885 182.203 6.41E-02 -3.14E-01 5.34E-01 -1.32E-02 6.20E-01
108 singlet -72.096946 6.81 54946 182.000 2.40E-01 6.62E-01 -9.96E-01 -9.00E-02 1.19
109 singlet -72.096663 6.82 55008 181.795 5.04E-03 -1.62E-01 -6.06E-02 -1.07E-02 1.73E-01
110 singlet -72.096440 6.83 55057 181.633 1.96E-02 9.90E-02 1.25E-01 3.03E-01 3.42E-01
111 singlet -72.096321 6.83 55083 181.547 1.81E-02 -2.76E-01 7.22E-02 -1.63E-01 3.29E-01
112 singlet -72.096013 6.84 55150 181.324 3.95E-02 -3.18E-01 3.58E-01 7.76E-02 4.85E-01
113 singlet -72.095677 6.85 55224 181.082 9.15E-02 1.84E-01 -6.97E-01 1.57E-01 7.38E-01
114 singlet -72.095486 6.85 55266 180.945 1.09E-01 3.93E-01 6.48E-01 -2.78E-01 8.08E-01
115 singlet -72.095250 6.86 55318 180.775 4.28E-02 -1.82E-01 -2.86E-01 3.73E-01 5.04E-01
116 singlet -72.095028 6.86 55367 180.616 1.44E-02 1.21E-01 1.78E-01 -1.99E-01 2.93E-01
117 singlet -72.094460 6.88 55491 180.211 1.36E-02 1.32E-01 2.46E-01 5.30E-02 2.84E-01
118 singlet -72.094377 6.88 55509 180.151 2.39E-02 -1.64E-01 1.77E-01 -2.89E-01 3.77E-01
119 singlet -72.094232 6.89 55541 180.048 4.35E-02 -1.18E-01 -1.01E-01 -4.83E-01 5.08E-01
120 singlet -72.093777 6.90 55641 179.725 4.18E-02 -1.71E-02 -3.96E-01 3.00E-01 4.97E-01
121 singlet -72.093307 6.91 55744 179.392 1.31E-02 -9.78E-02 -7.50E-02 2.49E-01 2.78E-01
122 singlet -72.092657 6.93 55887 178.934 1.30E-02 2.07E-01 -1.68E-01 -7.36E-02 2.77E-01
123 singlet -72.092219 6.94 55983 178.627 9.95E-03 1.98E-01 3.84E-02 1.33E-01 2.41E-01
124 singlet -72.091767 6.95 56082 178.312 2.33E-02 3.05E-01 -1.55E-01 1.38E-01 3.70E-01
125 singlet -72.091540 6.96 56132 178.153 7.14E-02 4.00E-01 -4.64E-01 2.06E-01 6.47E-01
126 singlet -72.091490 6.96 56143 178.119 6.93E-02 2.42E-01 -5.48E-01 2.14E-01 6.37E-01
127 singlet -72.091446 6.96 56153 178.088 2.05E-02 -8.24E-02 3.93E-02 -3.34E-01 3.47E-01
128 singlet -72.090699 6.98 56317 177.570 6.60E-02 4.21E-01 1.63E-01 4.26E-01 6.21E-01
129 singlet -72.090605 6.98 56337 177.504 3.67E-02 -3.44E-01 4.62E-03 -3.10E-01 4.63E-01
130 singlet -72.089988 7.00 56473 177.078 8.87E-03 1.28E-01 -1.40E-01 1.24E-01 2.27E-01
131 singlet -72.089219 7.02 56642 176.551 7.66E-02 5.93E-01 2.44E-01 -1.83E-01 6.67E-01
132 singlet -72.089081 7.03 56672 176.457 9.74E-02 6.17E-01 2.01E-01 3.79E-01 7.52E-01
133 singlet -72.088519 7.04 56795 176.073 3.13E-02 -2.33E-01 -1.98E-01 -2.96E-01 4.26E-01
134 singlet -72.088281 7.05 56847 175.912 1.08E-02 -2.31E-01 8.43E-02 4.61E-02 2.50E-01
135 singlet -72.087841 7.06 56944 175.613 2.16E-02 -2.77E-01 -2.86E-02 -2.18E-01 3.54E-01
136 singlet -72.087672 7.06 56981 175.499 1.84E-02 1.58E-01 -4.59E-02 2.81E-01 3.26E-01
137 singlet -72.087311 7.07 57060 175.255 9.61E-03 -1.08E-01 1.45E-01 -1.50E-01 2.35E-01
138 singlet -72.086519 7.10 57234 174.723 5.02E-03 -1.09E-03 -3.03E-02 -1.67E-01 1.70E-01
139 singlet -72.086241 7.10 57295 174.537 1.15E-02 -2.17E-01 8.91E-02 -1.02E-01 2.57E-01
140 singlet -72.085886 7.11 57373 174.300 4.50E-02 4.51E-01 1.92E-01 -1.30E-01 5.08E-01
141 singlet -72.085661 7.12 57422 174.150 3.90E-02 6.84E-02 3.87E-01 -2.61E-01 4.73E-01
142 singlet -72.085214 7.13 57521 173.853 1.40E-02 -4.77E-02 -2.15E-01 -1.76E-01 2.83E-01
143 singlet -72.084376 7.15 57704 173.299 6.43E-03 -1.73E-01 7.17E-02 -3.57E-02 1.91E-01
144 singlet -72.083326 7.18 57935 172.609 4.07E-03 -3.68E-02 -1.24E-01 7.91E-02 1.52E-01
145 singlet -72.083188 7.19 57965 172.520 2.04E-02 -5.07E-02 -2.63E-01 2.09E-01 3.40E-01
146 singlet -72.082808 7.20 58049 172.271 6.99E-03 -6.92E-02 9.24E-02 1.62E-01 1.99E-01
147 singlet -72.082160 7.21 58191 171.850 2.07E-03 -5.17E-02 -8.87E-02 -3.42E-02 1.08E-01
148 singlet -72.081794 7.22 58271 171.613 3.93E-03 -6.02E-02 4.26E-02 1.29E-01 1.49E-01
149 singlet -72.081524 7.23 58330 171.439 1.96E-03 -7.29E-02 -3.70E-02 -6.61E-02 1.05E-01
150 singlet -72.081009 7.25 58443 171.108 1.95E-03 6.56E-02 -6.96E-02 -4.32E-02 1.05E-01
151 singlet -72.080500 7.26 58555 170.782 2.72E-03 8.26E-02 6.37E-02 6.65E-02 1.23E-01
152 singlet -72.080454 7.26 58565 170.751 2.83E-02 -1.31E-01 -3.40E-01 1.62E-01 3.99E-01
153 singlet -72.080203 7.27 58620 170.591 1.93E-02 1.05E-01 2.07E-01 -2.32E-01 3.29E-01
154 singlet -72.079844 7.28 58699 170.362 2.11E-02 2.23E-01 2.53E-01 6.47E-02 3.44E-01
155 singlet -72.079526 7.29 58769 170.160 6.59E-03 -7.08E-02 1.78E-01 -1.06E-02 1.92E-01
156 singlet -72.079250 7.29 58829 169.985 1.87E-02 2.24E-01 -7.76E-02 -2.20E-01 3.24E-01
157 singlet -72.079032 7.30 58877 169.846 1.00E-02 1.87E-01 -6.21E-02 1.29E-01 2.36E-01
158 singlet -72.078632 7.31 58965 169.594 1.85E-02 -1.52E-01 2.33E-01 1.60E-01 3.21E-01
159 singlet -72.078608 7.31 58970 169.579 1.15E-02 1.69E-01 -1.59E-01 9.97E-02 2.53E-01
160 singlet -72.077537 7.34 59205 168.905 4.21E-02 -1.17E-01 4.37E-01 -1.69E-01 4.84E-01
161 singlet -72.077462 7.34 59222 168.858 7.12E-02 -3.63E-01 5.03E-01 -1.02E-01 6.29E-01
162 singlet -72.077209 7.35 59277 168.701 6.60E-02 -3.37E-01 4.52E-01 -2.19E-01 6.05E-01
163 singlet -72.076582 7.37 59415 168.310 8.56E-03 6.51E-02 -1.81E-01 1.01E-01 2.17E-01
164 singlet -72.076482 7.37 59437 168.247 1.00E-02 -1.41E-01 1.62E-01 -9.60E-02 2.35E-01
165 singlet -72.076276 7.37 59482 168.120 4.62E-03 -5.59E-02 1.39E-01 -5.41E-02 1.60E-01
166 singlet -72.075967 7.38 59550 167.928 8.02E-03 5.07E-02 -6.90E-02 1.92E-01 2.10E-01
167 singlet -72.075797 7.39 59587 167.823 1.04E-02 -1.92E-01 1.39E-01 3.72E-02 2.40E-01
168 singlet -72.075629 7.39 59624 167.719 2.23E-02 -2.45E-01 2.14E-01 1.31E-01 3.51E-01
169 singlet -72.075340 7.40 59688 167.541 2.28E-03 9.66E-02 -1.77E-02 -5.42E-02 1.12E-01
170 singlet -72.075080 7.41 59745 167.381 1.88E-02 2.36E-01 -6.82E-02 2.08E-01 3.22E-01
171 singlet -72.074909 7.41 59782 167.276 7.89E-03 4.18E-02 1.65E-01 -1.19E-01 2.08E-01
172 singlet -72.074588 7.42 59853 167.079 1.63E-02 -2.69E-01 -3.68E-02 -1.24E-01 2.99E-01
173 singlet -72.073943 7.44 59994 166.685 3.26E-03 8.09E-02 7.15E-02 -7.89E-02 1.33E-01
174 singlet -72.073697 7.44 60048 166.535 2.24E-03 -2.80E-02 9.55E-02 4.88E-02 1.10E-01
175 singlet -72.073383 7.45 60117 166.344 5.93E-03 1.67E-01 4.52E-02 -4.99E-02 1.80E-01
176 singlet -72.073065 7.46 60187 166.151 7.80E-03 -1.69E-01 -6.66E-03 -1.18E-01 2.06E-01
177 singlet -72.072758 7.47 60254 165.965 8.16E-03 -1.75E-01 1.11E-01 3.76E-02 2.11E-01
178 singlet -72.072613 7.47 60286 165.878 4.02E-03 -7.29E-02 1.29E-01 2.93E-03 1.48E-01
179 singlet -72.072474 7.48 60317 165.794 9.40E-03 2.00E-01 -8.45E-02 6.20E-02 2.26E-01
180 singlet -72.072428 7.48 60327 165.766 4.47E-03 8.79E-02 -2.42E-02 1.26E-01 1.56E-01
181 singlet -72.072168 7.49 60384 165.609 7.17E-03 -1.18E-01 1.11E-01 -1.12E-01 1.97E-01
182 singlet -72.071851 7.50 60453 165.419 1.72E-02 1.16E-01 -2.80E-01 -3.52E-02 3.06E-01
183 singlet -72.071247 7.51 60586 165.057 2.58E-03 -4.65E-02 -1.10E-02 -1.08E-01 1.18E-01
184 singlet -72.070916 7.52 60659 164.859 1.15E-02 -1.46E-01 9.00E-02 1.82E-01 2.50E-01
185 singlet -72.070053 7.54 60848 164.346 6.03E-03 9.57E-02 1.21E-01 -9.35E-02 1.80E-01
186 singlet -72.069891 7.55 60883 164.250 1.34E-02 1.97E-01 1.24E-01 -1.34E-01 2.69E-01
187 singlet -72.069611 7.56 60945 164.084 5.53E-03 -7.79E-02 1.45E-01 -5.24E-02 1.72E-01
188 singlet -72.069529 7.56 60963 164.036 9.15E-03 1.15E-01 -1.05E-01 -1.57E-01 2.22E-01
189 singlet -72.069319 7.56 61009 163.912 1.87E-02 -2.77E-01 -6.20E-02 1.43E-01 3.18E-01
190 singlet -72.068451 7.59 61199 163.402 3.81E-03 5.97E-02 3.20E-03 1.30E-01 1.43E-01
191 singlet -72.068169 7.60 61261 163.237 1.59E-02 1.42E-01 2.27E-01 1.16E-01 2.92E-01
192 singlet -72.067920 7.60 61316 163.091 1.00E-02 2.00E-01 9.76E-03 1.17E-01 2.32E-01
193 singlet -72.067250 7.62 61463 162.701 5.77E-03 -1.36E-01 -6.21E-02 -9.19E-02 1.75E-01
194 singlet -72.067178 7.62 61479 162.659 5.18E-02 4.97E-01 1.53E-01 -8.11E-02 5.26E-01
195 singlet -72.066771 7.63 61568 162.423 9.81E-03 -2.11E-01 4.69E-02 7.33E-02 2.29E-01
196 singlet -72.066351 7.64 61660 162.180 4.77E-03 -1.39E-01 5.71E-02 5.33E-02 1.59E-01
197 singlet -72.065830 7.66 61775 161.880 1.88E-02 1.68E-01 -2.29E-01 1.39E-01 3.17E-01
198 singlet -72.065717 7.66 61800 161.815 8.07E-03 1.25E-01 9.82E-02 1.32E-01 2.07E-01
199 singlet -72.064963 7.68 61965 161.383 1.41E-03 -3.57E-02 3.23E-02 -7.21E-02 8.68E-02
200 singlet -72.064883 7.68 61983 161.337 4.66E-03 1.48E-01 4.72E-02 2.26E-02 1.57E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.12Osc. strength : 3.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7107 105a -1.0907 50.3
100a -6.7107 106a -0.8968 29.33
101a -6.6901 105a -1.0907 11.26
101a -6.6901 106a -0.8968 3.71
104a -6.1140 105a -1.0907 1.51

2 singlet∆E (eV): 4.14Osc. strength : 1.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7107 105a -1.0907 9.16
100a -6.7107 106a -0.8968 4.91
101a -6.6901 105a -1.0907 41
101a -6.6901 106a -0.8968 37.31
101a -6.6901 107a -0.6080 2
103a -6.3493 105a -1.0907 1.77
103a -6.3493 106a -0.8968 1.15

3 singlet∆E (eV): 4.28Osc. strength : 4.68E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7107 105a -1.0907 1.19
104a -6.1140 105a -1.0907 94.61

4 singlet∆E (eV): 4.55Osc. strength : 8.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.5590 105a -1.0907 1.7
103a -6.3493 105a -1.0907 3.93
104a -6.1140 106a -0.8968 76.9
104a -6.1140 107a -0.6080 9.99
104a -6.1140 108a -0.6024 3.16

5 singlet∆E (eV): 4.60Osc. strength : 6.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.6901 105a -1.0907 1.19
103a -6.3493 105a -1.0907 87.11
103a -6.3493 106a -0.8968 4.43
104a -6.1140 106a -0.8968 3.62

6 singlet∆E (eV): 4.68Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.5590 108a -0.6024 1.94
104a -6.1140 106a -0.8968 12.36
104a -6.1140 107a -0.6080 74.61
104a -6.1140 108a -0.6024 4.18

7 singlet∆E (eV): 4.71Osc. strength : 1.21E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5314 105a -1.0907 1.36
97a -7.3316 107a -0.6080 2.08
102a -6.5590 106a -0.8968 1.49
104a -6.1140 106a -0.8968 1.46
104a -6.1140 107a -0.6080 5.47
104a -6.1140 108a -0.6024 81.8

8 singlet∆E (eV): 4.77Osc. strength : 3.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.5590 105a -1.0907 2.98
103a -6.3493 105a -1.0907 3.49
103a -6.3493 106a -0.8968 70.92
103a -6.3493 107a -0.6080 17.26
104a -6.1140 107a -0.6080 1.07

9 singlet∆E (eV): 4.84Osc. strength : 2.47E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 105a -1.0907 1.55
102a -6.5590 105a -1.0907 82.15
103a -6.3493 107a -0.6080 5.21
103a -6.3493 108a -0.6024 2.9

10 singlet∆E (eV): 4.85Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.6901 107a -0.6080 1.11
102a -6.5590 105a -1.0907 5
103a -6.3493 106a -0.8968 16.35
103a -6.3493 107a -0.6080 48.91
103a -6.3493 108a -0.6024 21.96

11 singlet∆E (eV): 4.94Osc. strength : 1.55E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2537 108a -0.6024 1.05
102a -6.5590 106a -0.8968 78.58
102a -6.5590 107a -0.6080 8.99
102a -6.5590 108a -0.6024 3.5

12 singlet∆E (eV): 4.99Osc. strength : 2.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7107 108a -0.6024 1.84
102a -6.5590 106a -0.8968 2.69
102a -6.5590 108a -0.6024 20.82
103a -6.3493 106a -0.8968 1.93
103a -6.3493 107a -0.6080 17.26
103a -6.3493 108a -0.6024 48.61

13 singlet∆E (eV): 5.04Osc. strength : 6.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.5590 106a -0.8968 1.71
102a -6.5590 108a -0.6024 61.55
103a -6.3493 107a -0.6080 4.47
103a -6.3493 108a -0.6024 21.49
104a -6.1140 107a -0.6080 1.46

14 singlet∆E (eV): 5.08Osc. strength : 3.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2537 108a -0.6024 1.06
99a -7.1233 107a -0.6080 1.19
100a -6.7107 108a -0.6024 1.3
102a -6.5590 106a -0.8968 8.55
102a -6.5590 107a -0.6080 77.58
103a -6.3493 107a -0.6080 1.27

15 singlet∆E (eV): 5.10Osc. strength : 2.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1233 112a 0.1502 1.53
102a -6.5590 111a 0.0894 1.14
103a -6.3493 109a -0.1988 4.59
103a -6.3493 110a -0.1113 3.49
104a -6.1140 109a -0.1988 77.58
104a -6.1140 110a -0.1113 1.36

16 singlet∆E (eV): 5.12Osc. strength : 2.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7107 107a -0.6080 7.19
100a -6.7107 108a -0.6024 5.12
101a -6.6901 106a -0.8968 2.59
101a -6.6901 107a -0.6080 64.78
101a -6.6901 108a -0.6024 13.04
103a -6.3493 107a -0.6080 2.48
104a -6.1140 109a -0.1988 2.08

17 singlet∆E (eV): 5.13Osc. strength : 3.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7107 106a -0.8968 5.39
100a -6.7107 107a -0.6080 15.85
100a -6.7107 108a -0.6024 53.04
101a -6.6901 107a -0.6080 1.04
101a -6.6901 108a -0.6024 13.73
102a -6.5590 107a -0.6080 1.83
102a -6.5590 108a -0.6024 2.53

18 singlet∆E (eV): 5.17Osc. strength : 2.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2537 112a 0.1502 1.06
99a -7.1233 112a 0.1502 5.23
102a -6.5590 111a 0.0894 2.04
103a -6.3493 109a -0.1988 19.66
103a -6.3493 110a -0.1113 9.86
103a -6.3493 112a 0.1502 2.56
104a -6.1140 109a -0.1988 10.5
104a -6.1140 110a -0.1113 36.75
104a -6.1140 112a 0.1502 2.02

19 singlet∆E (eV): 5.23Osc. strength : 6.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1233 112a 0.1502 4.01
101a -6.6901 105a -1.0907 1.29
101a -6.6901 106a -0.8968 1.46
103a -6.3493 109a -0.1988 14.59
103a -6.3493 110a -0.1113 8.56
104a -6.1140 109a -0.1988 2.68
104a -6.1140 110a -0.1113 53.84
104a -6.1140 112a 0.1502 1.79

20 singlet∆E (eV): 5.25Osc. strength : 2.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1233 105a -1.0907 2.09
100a -6.7107 105a -1.0907 6.19
100a -6.7107 106a -0.8968 7.65
101a -6.6901 105a -1.0907 37.32
101a -6.6901 106a -0.8968 40.68
103a -6.3493 109a -0.1988 1.31
104a -6.1140 110a -0.1113 1.07

21 singlet∆E (eV): 5.29Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7107 105a -1.0907 30.45
100a -6.7107 106a -0.8968 47.96
100a -6.7107 108a -0.6024 4.37
101a -6.6901 105a -1.0907 4.61
101a -6.6901 106a -0.8968 9

22 singlet∆E (eV): 5.36Osc. strength : 1.84E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 105a -1.0907 1.25
97a -7.3316 106a -0.8968 3.4
99a -7.1233 105a -1.0907 84.08
99a -7.1233 106a -0.8968 1.79
100a -6.7107 106a -0.8968 1.8

23 singlet∆E (eV): 5.38Osc. strength : 2.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.5590 109a -0.1988 18.81
102a -6.5590 110a -0.1113 8.4
103a -6.3493 109a -0.1988 1.89
103a -6.3493 110a -0.1113 1.2
104a -6.1140 111a 0.0894 62.09

24 singlet∆E (eV): 5.45Osc. strength : 1.85E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 106a -0.8968 6.16
98a -7.2537 105a -1.0907 76.74
98a -7.2537 106a -0.8968 5.41
99a -7.1233 105a -1.0907 1.65
103a -6.3493 109a -0.1988 1.37

25 singlet∆E (eV): 5.49Osc. strength : 7.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 105a -1.0907 27.42
98a -7.2537 105a -1.0907 1.15
98a -7.2537 106a -0.8968 2.83
99a -7.1233 105a -1.0907 2.09
99a -7.1233 106a -0.8968 11.78
103a -6.3493 109a -0.1988 11.63
103a -6.3493 110a -0.1113 11.94
103a -6.3493 113a 0.2430 3.69
104a -6.1140 112a 0.1502 18.87

26 singlet∆E (eV): 5.50Osc. strength : 2.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 105a -1.0907 13.28
98a -7.2537 105a -1.0907 1.38
98a -7.2537 106a -0.8968 1.1
99a -7.1233 106a -0.8968 13.01
101a -6.6901 108a -0.6024 1.42
103a -6.3493 109a -0.1988 19.62
103a -6.3493 110a -0.1113 26.96
103a -6.3493 113a 0.2430 8.48
104a -6.1140 111a 0.0894 1.11
104a -6.1140 112a 0.1502 2.59

27 singlet∆E (eV): 5.52Osc. strength : 6.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 105a -1.0907 14.65
98a -7.2537 106a -0.8968 3.93
98a -7.2537 112a 0.1502 1.61
99a -7.1233 106a -0.8968 1.45
103a -6.3493 110a -0.1113 2.48
104a -6.1140 111a 0.0894 1.82
104a -6.1140 112a 0.1502 66.59

28 singlet∆E (eV): 5.57Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 105a -1.0907 2.17
98a -7.2537 106a -0.8968 1.21
99a -7.1233 106a -0.8968 1.29
99a -7.1233 108a -0.6024 2.59
100a -6.7107 107a -0.6080 2.51
100a -6.7107 108a -0.6024 11.43
101a -6.6901 107a -0.6080 13.6
101a -6.6901 108a -0.6024 52.74
101a -6.6901 109a -0.1988 2.14
101a -6.6901 110a -0.1113 1.21

29 singlet∆E (eV): 5.58Osc. strength : 2.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1233 106a -0.8968 10.94
99a -7.1233 107a -0.6080 4.1
100a -6.7107 107a -0.6080 52.79
100a -6.7107 108a -0.6024 9.93
100a -6.7107 111a 0.0894 1.62
101a -6.6901 107a -0.6080 4.83
101a -6.6901 108a -0.6024 3.69
101a -6.6901 109a -0.1988 1.03
102a -6.5590 109a -0.1988 2

30 singlet∆E (eV): 5.59Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 105a -1.0907 9.6
98a -7.2537 106a -0.8968 6.93
99a -7.1233 106a -0.8968 25.85
99a -7.1233 108a -0.6024 1.84
100a -6.7107 107a -0.6080 11.43
100a -6.7107 108a -0.6024 5.41
101a -6.6901 107a -0.6080 4.56
101a -6.6901 109a -0.1988 1.56
101a -6.6901 110a -0.1113 1.28
101a -6.6901 111a 0.0894 1.4

31 singlet∆E (eV): 5.62Osc. strength : 9.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 105a -1.0907 2.86
97a -7.3316 109a -0.1988 1.7
98a -7.2537 106a -0.8968 1.91
99a -7.1233 106a -0.8968 14.91
99a -7.1233 107a -0.6080 1.6
102a -6.5590 109a -0.1988 40.66
102a -6.5590 110a -0.1113 20.65
103a -6.3493 109a -0.1988 1.09
103a -6.3493 110a -0.1113 1.78
104a -6.1140 111a 0.0894 2.73

32 singlet∆E (eV): 5.62Osc. strength : 4.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1233 106a -0.8968 3.86
100a -6.7107 108a -0.6024 1.68
100a -6.7107 109a -0.1988 2.66
100a -6.7107 110a -0.1113 1.61
100a -6.7107 111a 0.0894 4.29
101a -6.6901 107a -0.6080 1.85
101a -6.6901 108a -0.6024 5.94
101a -6.6901 109a -0.1988 27.62
101a -6.6901 110a -0.1113 17
101a -6.6901 111a 0.0894 14.86

33 singlet∆E (eV): 5.65Osc. strength : 6.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1233 107a -0.6080 3.47
100a -6.7107 107a -0.6080 1.46
100a -6.7107 109a -0.1988 24.02
100a -6.7107 110a -0.1113 17.73
100a -6.7107 111a 0.0894 23.46
100a -6.7107 112a 0.1502 1.19
100a -6.7107 113a 0.2430 1.79
100a -6.7107 115a 0.5769 2.6
101a -6.6901 109a -0.1988 2.01
101a -6.6901 110a -0.1113 1.61

34 singlet∆E (eV): 5.66Osc. strength : 3.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4390 107a -0.6080 1.53
95a -8.3554 107a -0.6080 6.08
95a -8.3554 108a -0.6024 1.47
97a -7.3316 107a -0.6080 2.63
97a -7.3316 108a -0.6024 1.44
98a -7.2537 107a -0.6080 4.99
98a -7.2537 108a -0.6024 2.61
99a -7.1233 106a -0.8968 1.48
99a -7.1233 107a -0.6080 44.71
99a -7.1233 108a -0.6024 15.02

35 singlet∆E (eV): 5.71Osc. strength : 9.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 105a -1.0907 15.08
98a -7.2537 105a -1.0907 6.3
98a -7.2537 106a -0.8968 60.63
98a -7.2537 107a -0.6080 1.57
99a -7.1233 106a -0.8968 2.55
99a -7.1233 108a -0.6024 1.62
102a -6.5590 105a -1.0907 1.13
104a -6.1140 111a 0.0894 1.04
104a -6.1140 114a 0.3510 2.53

36 singlet∆E (eV): 5.73Osc. strength : 3.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2537 106a -0.8968 2.98
104a -6.1140 113a 0.2430 33.93
104a -6.1140 114a 0.3510 52.03
104a -6.1140 115a 0.5769 1.27

37 singlet∆E (eV): 5.73Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.2983 108a -0.6024 2.51
97a -7.3316 105a -1.0907 2.99
98a -7.2537 108a -0.6024 4.22
99a -7.1233 106a -0.8968 4.18
99a -7.1233 107a -0.6080 18.31
99a -7.1233 108a -0.6024 57.64
101a -6.6901 108a -0.6024 1.69

38 singlet∆E (eV): 5.76Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 105a -1.0907 1.47
97a -7.3316 106a -0.8968 49.74
98a -7.2537 105a -1.0907 4.68
98a -7.2537 107a -0.6080 2.54
98a -7.2537 108a -0.6024 1.17
99a -7.1233 105a -1.0907 1.74
102a -6.5590 110a -0.1113 1.79
102a -6.5590 111a 0.0894 3.05
104a -6.1140 113a 0.2430 14.93
104a -6.1140 114a 0.3510 6.02

39 singlet∆E (eV): 5.77Osc. strength : 4.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 106a -0.8968 4.35
98a -7.2537 106a -0.8968 2
102a -6.5590 109a -0.1988 13.94
102a -6.5590 110a -0.1113 37.82
102a -6.5590 111a 0.0894 2.62
103a -6.3493 113a 0.2430 1.02
104a -6.1140 111a 0.0894 21.59
104a -6.1140 112a 0.1502 2.28
104a -6.1140 114a 0.3510 1.99

40 singlet∆E (eV): 5.78Osc. strength : 4.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 106a -0.8968 22.28
98a -7.2537 105a -1.0907 1.75
98a -7.2537 107a -0.6080 1.24
102a -6.5590 110a -0.1113 2.81
102a -6.5590 111a 0.0894 4
103a -6.3493 111a 0.0894 6.13
104a -6.1140 111a 0.0894 1.28
104a -6.1140 113a 0.2430 30.39
104a -6.1140 114a 0.3510 13.86
104a -6.1140 116a 0.6706 2.05

41 singlet∆E (eV): 5.82Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.6901 111a 0.0894 1.01
103a -6.3493 109a -0.1988 2.68
103a -6.3493 111a 0.0894 48.83
103a -6.3493 113a 0.2430 23.59
103a -6.3493 115a 0.5769 3.9
103a -6.3493 116a 0.6706 1.27
104a -6.1140 113a 0.2430 2.55
104a -6.1140 114a 0.3510 7.64

42 singlet∆E (eV): 5.85Osc. strength : 5.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.2983 105a -1.0907 1.58
96a -8.2983 108a -0.6024 4.52
97a -7.3316 106a -0.8968 1.61
97a -7.3316 108a -0.6024 23.87
98a -7.2537 107a -0.6080 41.16
99a -7.1233 108a -0.6024 1.29
99a -7.1233 109a -0.1988 1.05
102a -6.5590 112a 0.1502 1.21
103a -6.3493 112a 0.1502 2.39
103a -6.3493 113a 0.2430 2.97

43 singlet∆E (eV): 5.86Osc. strength : 6.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2537 107a -0.6080 1.02
102a -6.5590 111a 0.0894 3.92
103a -6.3493 109a -0.1988 5.43
103a -6.3493 110a -0.1113 6.16
103a -6.3493 111a 0.0894 26.48
103a -6.3493 112a 0.1502 5.97
103a -6.3493 113a 0.2430 36.93
103a -6.3493 114a 0.3510 3.5
103a -6.3493 115a 0.5769 1.77

44 singlet∆E (eV): 5.88Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2537 110a -0.1113 1.93
99a -7.1233 109a -0.1988 4.56
102a -6.5590 109a -0.1988 1.74
102a -6.5590 110a -0.1113 2.16
102a -6.5590 111a 0.0894 35.81
102a -6.5590 112a 0.1502 2.6
103a -6.3493 109a -0.1988 1.5
103a -6.3493 112a 0.1502 7.56
103a -6.3493 113a 0.2430 3.57
104a -6.1140 113a 0.2430 5.1

45 singlet∆E (eV): 5.90Osc. strength : 8.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 108a -0.6024 1.59
98a -7.2537 107a -0.6080 7.17
98a -7.2537 109a -0.1988 2.23
99a -7.1233 109a -0.1988 3.92
99a -7.1233 110a -0.1113 4.19
101a -6.6901 109a -0.1988 2.17
101a -6.6901 110a -0.1113 2.07
102a -6.5590 110a -0.1113 1.04
102a -6.5590 111a 0.0894 3.73
102a -6.5590 112a 0.1502 1.39

46 singlet∆E (eV): 5.92Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.2983 105a -1.0907 10.51
96a -8.2983 107a -0.6080 9.45
96a -8.2983 108a -0.6024 36.18
97a -7.3316 107a -0.6080 1.58
97a -7.3316 108a -0.6024 6.46
98a -7.2537 107a -0.6080 12.68
98a -7.2537 108a -0.6024 6.12
99a -7.1233 108a -0.6024 1.9
102a -6.5590 108a -0.6024 1.29
102a -6.5590 111a 0.0894 1.01

47 singlet∆E (eV): 5.95Osc. strength : 2.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 112a 0.1502 2.31
98a -7.2537 108a -0.6024 4.68
102a -6.5590 112a 0.1502 76.7
104a -6.1140 114a 0.3510 1.35
104a -6.1140 115a 0.5769 2.48
104a -6.1140 116a 0.6706 1.01

48 singlet∆E (eV): 5.96Osc. strength : 1.34E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5314 105a -1.0907 4.99
94a -8.4390 106a -0.8968 2.27
95a -8.3554 107a -0.6080 1.49
97a -7.3316 108a -0.6024 9.28
98a -7.2537 107a -0.6080 2.88
98a -7.2537 108a -0.6024 51.78
99a -7.1233 107a -0.6080 4.49
99a -7.1233 108a -0.6024 5.63
102a -6.5590 107a -0.6080 2.02
102a -6.5590 112a 0.1502 5.14

49 singlet∆E (eV): 5.99Osc. strength : 4.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5314 105a -1.0907 1.97
95a -8.3554 106a -0.8968 1.11
95a -8.3554 107a -0.6080 4.08
96a -8.2983 105a -1.0907 1.24
97a -7.3316 107a -0.6080 51.97
97a -7.3316 108a -0.6024 8.49
98a -7.2537 107a -0.6080 2.4
98a -7.2537 108a -0.6024 5.84
99a -7.1233 107a -0.6080 11.47
102a -6.5590 107a -0.6080 1.01

50 singlet∆E (eV): 6.02Osc. strength : 2.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.2983 108a -0.6024 1.07
97a -7.3316 108a -0.6024 1.59
98a -7.2537 108a -0.6024 1.41
101a -6.6901 109a -0.1988 2.16
102a -6.5590 111a 0.0894 2.19
103a -6.3493 111a 0.0894 2.05
103a -6.3493 113a 0.2430 2.5
103a -6.3493 114a 0.3510 65.1
103a -6.3493 116a 0.6706 2.81
103a -6.3493 118a 0.7717 2.71

51 singlet∆E (eV): 6.03Osc. strength : 2.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5314 105a -1.0907 2.11
96a -8.2983 105a -1.0907 1.92
96a -8.2983 107a -0.6080 3.14
96a -8.2983 108a -0.6024 12.28
97a -7.3316 107a -0.6080 16.82
97a -7.3316 108a -0.6024 29.62
98a -7.2537 107a -0.6080 5.09
98a -7.2537 108a -0.6024 8.45
99a -7.1233 108a -0.6024 3.14
101a -6.6901 109a -0.1988 1.69

52 singlet∆E (eV): 6.04Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 107a -0.6080 1.92
101a -6.6901 109a -0.1988 38.12
101a -6.6901 110a -0.1113 42.04
103a -6.3493 112a 0.1502 4.13
103a -6.3493 114a 0.3510 4.07

53 singlet∆E (eV): 6.05Osc. strength : 2.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 107a -0.6080 1.19
100a -6.7107 109a -0.1988 10.84
100a -6.7107 110a -0.1113 6.08
102a -6.5590 111a 0.0894 7.05
102a -6.5590 113a 0.2430 9.41
102a -6.5590 114a 0.3510 10.19
103a -6.3493 114a 0.3510 1.94
104a -6.1140 115a 0.5769 24.42
104a -6.1140 116a 0.6706 3.87
104a -6.1140 117a 0.7106 13.2

54 singlet∆E (eV): 6.06Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7107 109a -0.1988 43.17
100a -6.7107 110a -0.1113 32.98
102a -6.5590 113a 0.2430 1.94
102a -6.5590 114a 0.3510 2.65
104a -6.1140 115a 0.5769 4.75
104a -6.1140 116a 0.6706 1.04
104a -6.1140 117a 0.7106 3.92

55 singlet∆E (eV): 6.09Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 109a -0.1988 2.88
97a -7.3316 110a -0.1113 2.3
98a -7.2537 109a -0.1988 1.54
98a -7.2537 111a 0.0894 2.31
99a -7.1233 111a 0.0894 1.96
102a -6.5590 111a 0.0894 1.14
102a -6.5590 113a 0.2430 3.95
102a -6.5590 114a 0.3510 13.75
102a -6.5590 117a 0.7106 1.34
104a -6.1140 115a 0.5769 19.92

56 singlet∆E (eV): 6.15Osc. strength : 1.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.5590 111a 0.0894 14.42
102a -6.5590 112a 0.1502 1.94
102a -6.5590 114a 0.3510 3.59
102a -6.5590 119a 0.9054 1.76
104a -6.1140 109a -0.1988 1.1
104a -6.1140 110a -0.1113 1.15
104a -6.1140 115a 0.5769 4.84
104a -6.1140 116a 0.6706 17.65
104a -6.1140 117a 0.7106 42.97

57 singlet∆E (eV): 6.15Osc. strength : 4.62E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4390 105a -1.0907 2.36
94a -8.4390 107a -0.6080 7.77
94a -8.4390 108a -0.6024 2.03
95a -8.3554 105a -1.0907 8.11
95a -8.3554 106a -0.8968 1.45
95a -8.3554 107a -0.6080 36.96
95a -8.3554 108a -0.6024 8.6
96a -8.2983 105a -1.0907 1.25
96a -8.2983 107a -0.6080 1.17
97a -7.3316 107a -0.6080 9.41

58 singlet∆E (eV): 6.17Osc. strength : 3.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.2983 105a -1.0907 2.26
96a -8.2983 106a -0.8968 1.51
97a -7.3316 109a -0.1988 2.93
97a -7.3316 110a -0.1113 1.79
98a -7.2537 111a 0.0894 1.62
99a -7.1233 109a -0.1988 1.05
99a -7.1233 111a 0.0894 1.55
102a -6.5590 113a 0.2430 1.18
102a -6.5590 114a 0.3510 1.35
102a -6.5590 115a 0.5769 2.05

59 singlet∆E (eV): 6.18Osc. strength : 5.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4390 105a -1.0907 1.05
96a -8.2983 105a -1.0907 47.06
96a -8.2983 106a -0.8968 24.33
96a -8.2983 107a -0.6080 1.14
96a -8.2983 108a -0.6024 11.07
104a -6.1140 116a 0.6706 2.71
104a -6.1140 118a 0.7717 1.57

60 singlet∆E (eV): 6.21Osc. strength : 6.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1233 109a -0.1988 3.51
99a -7.1233 110a -0.1113 2.17
100a -6.7107 111a 0.0894 14.83
101a -6.6901 109a -0.1988 10.24
101a -6.6901 110a -0.1113 21.11
101a -6.6901 111a 0.0894 22.22
101a -6.6901 114a 0.3510 2.2
101a -6.6901 116a 0.6706 6.17
101a -6.6901 118a 0.7717 2.11
103a -6.3493 115a 0.5769 1.01

61 singlet∆E (eV): 6.23Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2537 109a -0.1988 1.29
100a -6.7107 109a -0.1988 9.33
100a -6.7107 110a -0.1113 29.45
100a -6.7107 111a 0.0894 17.17
100a -6.7107 115a 0.5769 4.06
100a -6.7107 116a 0.6706 3.71
101a -6.6901 111a 0.0894 17.11
104a -6.1140 116a 0.6706 2.16
104a -6.1140 118a 0.7717 1.06

62 singlet∆E (eV): 6.24Osc. strength : 2.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 109a -0.1988 4.98
97a -7.3316 110a -0.1113 2.02
97a -7.3316 111a 0.0894 1.53
98a -7.2537 111a 0.0894 2.01
99a -7.1233 109a -0.1988 6.73
99a -7.1233 110a -0.1113 6.91
99a -7.1233 111a 0.0894 2.31
102a -6.5590 113a 0.2430 1.09
102a -6.5590 115a 0.5769 1.33
102a -6.5590 116a 0.6706 1.1

63 singlet∆E (eV): 6.25Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 111a 0.0894 2.47
98a -7.2537 109a -0.1988 4.76
98a -7.2537 110a -0.1113 1.81
99a -7.1233 109a -0.1988 8.04
99a -7.1233 110a -0.1113 4.37
102a -6.5590 113a 0.2430 22.78
102a -6.5590 114a 0.3510 2.23
102a -6.5590 118a 0.7717 1.42
102a -6.5590 120a 0.9365 1.88
104a -6.1140 115a 0.5769 9.12

64 singlet∆E (eV): 6.26Osc. strength : 6.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 109a -0.1988 2.81
97a -7.3316 110a -0.1113 1.38
99a -7.1233 109a -0.1988 1.68
100a -6.7107 110a -0.1113 1.33
100a -6.7107 111a 0.0894 2.27
102a -6.5590 119a 0.9054 3.05
103a -6.3493 111a 0.0894 1.39
103a -6.3493 114a 0.3510 1.53
103a -6.3493 115a 0.5769 20.25
103a -6.3493 116a 0.6706 2.49

65 singlet∆E (eV): 6.27Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 111a 0.0894 2.18
98a -7.2537 109a -0.1988 4.88
99a -7.1233 109a -0.1988 10.96
99a -7.1233 110a -0.1113 5.14
100a -6.7107 111a 0.0894 3.12
101a -6.6901 110a -0.1113 1.39
102a -6.5590 111a 0.0894 3.08
102a -6.5590 113a 0.2430 9.06
102a -6.5590 114a 0.3510 1.5
102a -6.5590 120a 0.9365 1

66 singlet∆E (eV): 6.28Osc. strength : 3.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 109a -0.1988 1.06
98a -7.2537 109a -0.1988 2.63
98a -7.2537 110a -0.1113 1.43
99a -7.1233 109a -0.1988 5.2
99a -7.1233 110a -0.1113 4.04
99a -7.1233 113a 0.2430 1.67
102a -6.5590 113a 0.2430 14.41
102a -6.5590 120a 0.9365 1.42
103a -6.3493 114a 0.3510 3.71
103a -6.3493 115a 0.5769 1.21

67 singlet∆E (eV): 6.29Osc. strength : 7.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 109a -0.1988 4.41
97a -7.3316 110a -0.1113 1.88
98a -7.2537 109a -0.1988 3.56
98a -7.2537 110a -0.1113 1.14
98a -7.2537 111a 0.0894 1.23
99a -7.1233 111a 0.0894 1.37
102a -6.5590 114a 0.3510 7.62
102a -6.5590 120a 0.9365 3.6
102a -6.5590 123a 1.2047 1.33
103a -6.3493 111a 0.0894 1.28

68 singlet∆E (eV): 6.31Osc. strength : 2.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4390 105a -1.0907 4.58
94a -8.4390 106a -0.8968 4.54
95a -8.3554 105a -1.0907 35.97
95a -8.3554 106a -0.8968 18.82
95a -8.3554 107a -0.6080 6.42
95a -8.3554 108a -0.6024 3.5
98a -7.2537 109a -0.1988 3.08
102a -6.5590 113a 0.2430 4.46
104a -6.1140 118a 0.7717 2.04

69 singlet∆E (eV): 6.32Osc. strength : 2.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3554 105a -1.0907 4.9
95a -8.3554 106a -0.8968 3.3
98a -7.2537 109a -0.1988 7.65
98a -7.2537 110a -0.1113 3.8
99a -7.1233 113a 0.2430 2.28
101a -6.6901 113a 0.2430 5.73
101a -6.6901 114a 0.3510 2.74
102a -6.5590 113a 0.2430 6
102a -6.5590 114a 0.3510 12.61
102a -6.5590 115a 0.5769 1.58

70 singlet∆E (eV): 6.33Osc. strength : 3.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4390 105a -1.0907 1.28
98a -7.2537 109a -0.1988 6.93
101a -6.6901 112a 0.1502 7.01
101a -6.6901 114a 0.3510 1.42
102a -6.5590 111a 0.0894 2.01
102a -6.5590 113a 0.2430 9.44
102a -6.5590 114a 0.3510 16.49
103a -6.3493 117a 0.7106 2.26
104a -6.1140 113a 0.2430 1.24
104a -6.1140 115a 0.5769 2.05

71 singlet∆E (eV): 6.34Osc. strength : 5.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 109a -0.1988 4.6
97a -7.3316 110a -0.1113 1.84
98a -7.2537 111a 0.0894 1.12
99a -7.1233 109a -0.1988 2.45
99a -7.1233 113a 0.2430 1.39
100a -6.7107 114a 0.3510 1.03
101a -6.6901 111a 0.0894 3.75
101a -6.6901 112a 0.1502 47.06
101a -6.6901 113a 0.2430 1.45
101a -6.6901 114a 0.3510 1.95

72 singlet∆E (eV): 6.35Osc. strength : 4.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 109a -0.1988 5.83
97a -7.3316 110a -0.1113 2.79
98a -7.2537 109a -0.1988 1.48
98a -7.2537 110a -0.1113 1.33
98a -7.2537 111a 0.0894 1.1
99a -7.1233 110a -0.1113 6.12
99a -7.1233 111a 0.0894 1.17
99a -7.1233 113a 0.2430 2.84
100a -6.7107 113a 0.2430 1.26
101a -6.6901 111a 0.0894 3.62

73 singlet∆E (eV): 6.36Osc. strength : 4.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2537 109a -0.1988 1.01
98a -7.2537 110a -0.1113 1.03
99a -7.1233 113a 0.2430 1.11
100a -6.7107 111a 0.0894 1.97
100a -6.7107 112a 0.1502 2.36
100a -6.7107 116a 0.6706 2.3
100a -6.7107 119a 0.9054 1.33
100a -6.7107 120a 0.9365 1.83
101a -6.6901 111a 0.0894 11.36
101a -6.6901 112a 0.1502 5.73

74 singlet∆E (eV): 6.37Osc. strength : 3.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7107 112a 0.1502 51.02
100a -6.7107 113a 0.2430 5.1
100a -6.7107 114a 0.3510 12.95
100a -6.7107 116a 0.6706 3.92
100a -6.7107 119a 0.9054 4.92
100a -6.7107 120a 0.9365 2.99
101a -6.6901 116a 0.6706 1.67
101a -6.6901 120a 0.9365 1.45

75 singlet∆E (eV): 6.37Osc. strength : 3.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7107 111a 0.0894 12.09
100a -6.7107 112a 0.1502 32.7
100a -6.7107 113a 0.2430 5.85
100a -6.7107 114a 0.3510 2.64
100a -6.7107 115a 0.5769 4.89
100a -6.7107 116a 0.6706 4.54
100a -6.7107 118a 0.7717 1.21
100a -6.7107 119a 0.9054 8.32
100a -6.7107 120a 0.9365 12.19
101a -6.6901 113a 0.2430 2.11

76 singlet∆E (eV): 6.39Osc. strength : 4.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 109a -0.1988 1.29
98a -7.2537 109a -0.1988 1.36
98a -7.2537 110a -0.1113 1.65
99a -7.1233 110a -0.1113 3.27
99a -7.1233 113a 0.2430 1.66
100a -6.7107 112a 0.1502 2.57
100a -6.7107 113a 0.2430 3.42
101a -6.6901 113a 0.2430 29.89
101a -6.6901 114a 0.3510 4.83
101a -6.6901 115a 0.5769 5.26

77 singlet∆E (eV): 6.41Osc. strength : 6.24E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 109a -0.1988 1.79
98a -7.2537 109a -0.1988 8.33
101a -6.6901 113a 0.2430 1.7
101a -6.6901 114a 0.3510 1.38
102a -6.5590 114a 0.3510 3.07
102a -6.5590 115a 0.5769 2.14
102a -6.5590 116a 0.6706 1.26
104a -6.1140 120a 0.9365 1.92
104a -6.1140 121a 1.0681 43.29
104a -6.1140 122a 1.1383 17.24

78 singlet∆E (eV): 6.43Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5314 106a -0.8968 1.84
94a -8.4390 105a -1.0907 9.09
95a -8.3554 105a -1.0907 1.63
97a -7.3316 109a -0.1988 3.42
97a -7.3316 110a -0.1113 2.96
98a -7.2537 109a -0.1988 10.04
98a -7.2537 110a -0.1113 16.31
99a -7.1233 109a -0.1988 13.19
99a -7.1233 110a -0.1113 19.47
99a -7.1233 112a 0.1502 1.2

79 singlet∆E (eV): 6.44Osc. strength : 2.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4390 105a -1.0907 2.3
98a -7.2537 110a -0.1113 1.41
100a -6.7107 112a 0.1502 2.73
100a -6.7107 113a 0.2430 10.89
100a -6.7107 114a 0.3510 22.42
100a -6.7107 117a 0.7106 5.05
100a -6.7107 119a 0.9054 9.97
100a -6.7107 120a 0.9365 15.26
101a -6.6901 113a 0.2430 2.46
101a -6.6901 114a 0.3510 2.24

80 singlet∆E (eV): 6.45Osc. strength : 2.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5314 106a -0.8968 1.56
94a -8.4390 105a -1.0907 8.22
95a -8.3554 105a -1.0907 2.09
98a -7.2537 110a -0.1113 3.83
100a -6.7107 113a 0.2430 2.5
100a -6.7107 117a 0.7106 1.4
100a -6.7107 120a 0.9365 1.27
101a -6.6901 113a 0.2430 5.54
101a -6.6901 114a 0.3510 21.05
101a -6.6901 115a 0.5769 1.35

81 singlet∆E (eV): 6.46Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5314 106a -0.8968 3.53
94a -8.4390 105a -1.0907 20.89
95a -8.3554 105a -1.0907 3.81
97a -7.3316 109a -0.1988 2.42
97a -7.3316 110a -0.1113 1.09
98a -7.2537 109a -0.1988 4.93
98a -7.2537 110a -0.1113 11.82
99a -7.1233 110a -0.1113 1.99
100a -6.7107 114a 0.3510 3.84
101a -6.6901 113a 0.2430 6.12

82 singlet∆E (eV): 6.47Osc. strength : 1.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2537 110a -0.1113 2.1
99a -7.1233 109a -0.1988 1.03
100a -6.7107 114a 0.3510 2.79
101a -6.6901 113a 0.2430 3.55
101a -6.6901 114a 0.3510 8.99
101a -6.6901 118a 0.7717 2.7
101a -6.6901 121a 1.0681 1.85
103a -6.3493 114a 0.3510 1.04
103a -6.3493 116a 0.6706 9.04
103a -6.3493 117a 0.7106 19.25

83 singlet∆E (eV): 6.49Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4390 105a -1.0907 2.8
95a -8.3554 105a -1.0907 1.25
97a -7.3316 109a -0.1988 10.61
97a -7.3316 110a -0.1113 22.9
98a -7.2537 109a -0.1988 3.52
98a -7.2537 110a -0.1113 11.15
99a -7.1233 111a 0.0894 1.31
102a -6.5590 117a 0.7106 1.27
103a -6.3493 115a 0.5769 2.29
103a -6.3493 116a 0.6706 11.23

84 singlet∆E (eV): 6.49Osc. strength : 4.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4390 105a -1.0907 4.86
95a -8.3554 105a -1.0907 1.61
97a -7.3316 109a -0.1988 15.89
97a -7.3316 110a -0.1113 8.82
99a -7.1233 110a -0.1113 1.54
100a -6.7107 113a 0.2430 3.62
100a -6.7107 114a 0.3510 1.24
102a -6.5590 116a 0.6706 1.28
103a -6.3493 115a 0.5769 2.82
103a -6.3493 116a 0.6706 15.91

85 singlet∆E (eV): 6.51Osc. strength : 7.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4390 105a -1.0907 1.69
100a -6.7107 112a 0.1502 1.77
100a -6.7107 113a 0.2430 35.49
100a -6.7107 114a 0.3510 14.09
100a -6.7107 116a 0.6706 2.09
100a -6.7107 117a 0.7106 1.97
100a -6.7107 118a 0.7717 3.15
100a -6.7107 119a 0.9054 1.34
101a -6.6901 113a 0.2430 4.31
101a -6.6901 114a 0.3510 4.08

86 singlet∆E (eV): 6.52Osc. strength : 2.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2537 110a -0.1113 4.49
99a -7.1233 114a 0.3510 1.22
100a -6.7107 113a 0.2430 8.48
100a -6.7107 114a 0.3510 4.91
101a -6.6901 113a 0.2430 2.17
102a -6.5590 115a 0.5769 1.37
102a -6.5590 116a 0.6706 7.34
102a -6.5590 117a 0.7106 2.24
103a -6.3493 116a 0.6706 4.89
103a -6.3493 117a 0.7106 1.88

87 singlet∆E (eV): 6.55Osc. strength : 2.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4390 105a -1.0907 5.7
95a -8.3554 105a -1.0907 1.29
97a -7.3316 109a -0.1988 1.59
97a -7.3316 110a -0.1113 1.24
98a -7.2537 109a -0.1988 1.06
98a -7.2537 114a 0.3510 1.24
102a -6.5590 115a 0.5769 27.58
102a -6.5590 116a 0.6706 5.48
102a -6.5590 117a 0.7106 13.5
103a -6.3493 116a 0.6706 2.11

88 singlet∆E (eV): 6.60Osc. strength : 1.03E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 109a -0.1988 4.96
98a -7.2537 110a -0.1113 1.22
98a -7.2537 114a 0.3510 1.62
99a -7.1233 110a -0.1113 5.55
99a -7.1233 111a 0.0894 5.44
99a -7.1233 113a 0.2430 2.12
102a -6.5590 115a 0.5769 6.61
102a -6.5590 116a 0.6706 2.57
102a -6.5590 117a 0.7106 13.19
103a -6.3493 114a 0.3510 1.39

89 singlet∆E (eV): 6.61Osc. strength : 5.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 110a -0.1113 5.06
98a -7.2537 109a -0.1988 1.4
99a -7.1233 111a 0.0894 5.28
99a -7.1233 113a 0.2430 1.72
102a -6.5590 115a 0.5769 3.39
102a -6.5590 116a 0.6706 15.91
102a -6.5590 117a 0.7106 18.6
102a -6.5590 120a 0.9365 3.08
103a -6.3493 114a 0.3510 1.09
103a -6.3493 116a 0.6706 1.71

90 singlet∆E (eV): 6.62Osc. strength : 2.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 110a -0.1113 3.34
98a -7.2537 109a -0.1988 1.85
98a -7.2537 111a 0.0894 1.65
98a -7.2537 113a 0.2430 3.43
99a -7.1233 109a -0.1988 4.16
99a -7.1233 111a 0.0894 35.68
99a -7.1233 113a 0.2430 15.9
99a -7.1233 115a 0.5769 1.98
101a -6.6901 115a 0.5769 1.4
102a -6.5590 115a 0.5769 1.21

91 singlet∆E (eV): 6.65Osc. strength : 1.00E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.2983 105a -1.0907 1.37
96a -8.2983 106a -0.8968 3.92
97a -7.3316 110a -0.1113 1.36
99a -7.1233 111a 0.0894 3.16
99a -7.1233 113a 0.2430 1.11
102a -6.5590 115a 0.5769 3.91
102a -6.5590 116a 0.6706 16.47
102a -6.5590 118a 0.7717 8.49
102a -6.5590 119a 0.9054 1.95
102a -6.5590 121a 1.0681 1.2

92 singlet∆E (eV): 6.65Osc. strength : 1.01E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5314 105a -1.0907 2.07
95a -8.3554 106a -0.8968 5.65
96a -8.2983 105a -1.0907 8.4
96a -8.2983 106a -0.8968 26.54
96a -8.2983 107a -0.6080 1.6
96a -8.2983 108a -0.6024 2.49
99a -7.1233 111a 0.0894 3.72
102a -6.5590 115a 0.5769 7.44
102a -6.5590 118a 0.7717 2.9
102a -6.5590 121a 1.0681 1.53

93 singlet∆E (eV): 6.66Osc. strength : 5.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.2983 105a -1.0907 1.04
96a -8.2983 106a -0.8968 2.44
97a -7.3316 109a -0.1988 2.89
97a -7.3316 110a -0.1113 7.89
97a -7.3316 113a 0.2430 1.84
98a -7.2537 109a -0.1988 1
98a -7.2537 110a -0.1113 1.46
98a -7.2537 111a 0.0894 2.15
98a -7.2537 113a 0.2430 4.66
99a -7.1233 109a -0.1988 1.72

94 singlet∆E (eV): 6.66Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.2983 105a -1.0907 9.83
96a -8.2983 106a -0.8968 26.51
96a -8.2983 107a -0.6080 1.13
96a -8.2983 108a -0.6024 2.57
98a -7.2537 113a 0.2430 1.49
99a -7.1233 111a 0.0894 3.81
99a -7.1233 113a 0.2430 5.28
102a -6.5590 115a 0.5769 12.56
102a -6.5590 116a 0.6706 9.67
104a -6.1140 120a 0.9365 2.64

95 singlet∆E (eV): 6.68Osc. strength : 1.82E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5314 105a -1.0907 1.2
94a -8.4390 105a -1.0907 6.81
94a -8.4390 106a -0.8968 1.21
95a -8.3554 105a -1.0907 13.76
95a -8.3554 106a -0.8968 38.01
95a -8.3554 108a -0.6024 5.75
96a -8.2983 106a -0.8968 3.77
99a -7.1233 110a -0.1113 1.13
99a -7.1233 112a 0.1502 7.37
99a -7.1233 113a 0.2430 2.12

96 singlet∆E (eV): 6.71Osc. strength : 1.11E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3554 105a -1.0907 2.23
95a -8.3554 106a -0.8968 4.63
97a -7.3316 110a -0.1113 1.35
97a -7.3316 111a 0.0894 2.12
97a -7.3316 112a 0.1502 2.98
98a -7.2537 109a -0.1988 1.42
98a -7.2537 110a -0.1113 1.57
98a -7.2537 114a 0.3510 1.6
99a -7.1233 110a -0.1113 1.66
99a -7.1233 112a 0.1502 25.62

97 singlet∆E (eV): 6.72Osc. strength : 2.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 114a 0.3510 1.24
98a -7.2537 110a -0.1113 1.48
98a -7.2537 111a 0.0894 5.17
99a -7.1233 112a 0.1502 7.92
99a -7.1233 114a 0.3510 2.53
102a -6.5590 115a 0.5769 3.29
102a -6.5590 118a 0.7717 1.22
102a -6.5590 119a 0.9054 2.31
102a -6.5590 120a 0.9365 3.03
102a -6.5590 121a 1.0681 1.51

98 singlet∆E (eV): 6.73Osc. strength : 6.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5314 105a -1.0907 3.86
94a -8.4390 106a -0.8968 1.52
97a -7.3316 109a -0.1988 4.11
98a -7.2537 110a -0.1113 1.59
98a -7.2537 111a 0.0894 18.15
99a -7.1233 113a 0.2430 1.12
100a -6.7107 113a 0.2430 3.31
100a -6.7107 116a 0.6706 1.28
101a -6.6901 113a 0.2430 4.89
101a -6.6901 115a 0.5769 16.47

99 singlet∆E (eV): 6.74Osc. strength : 6.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4390 106a -0.8968 1.03
95a -8.3554 106a -0.8968 2.53
97a -7.3316 109a -0.1988 2.05
97a -7.3316 110a -0.1113 2.25
97a -7.3316 111a 0.0894 1.38
98a -7.2537 111a 0.0894 13.07
98a -7.2537 112a 0.1502 1.07
99a -7.1233 112a 0.1502 3.89
99a -7.1233 113a 0.2430 4.79
100a -6.7107 115a 0.5769 4.2

100 singlet∆E (eV): 6.74Osc. strength : 1.38E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5314 105a -1.0907 1.98
94a -8.4390 105a -1.0907 1.44
95a -8.3554 106a -0.8968 2.47
97a -7.3316 110a -0.1113 4.68
98a -7.2537 109a -0.1988 1.31
98a -7.2537 110a -0.1113 1.86
98a -7.2537 111a 0.0894 10.89
98a -7.2537 112a 0.1502 31.1
99a -7.1233 109a -0.1988 2.22
99a -7.1233 110a -0.1113 4.04

101 singlet∆E (eV): 6.76Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5314 105a -1.0907 2.82
97a -7.3316 110a -0.1113 1.86
98a -7.2537 111a 0.0894 3.99
100a -6.7107 111a 0.0894 1.3
100a -6.7107 113a 0.2430 1.47
100a -6.7107 114a 0.3510 3.92
100a -6.7107 115a 0.5769 18.71
100a -6.7107 116a 0.6706 4.76
100a -6.7107 120a 0.9365 2.93
100a -6.7107 123a 1.2047 2.23

102 singlet∆E (eV): 6.76Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 111a 0.0894 16.88
98a -7.2537 109a -0.1988 1.14
98a -7.2537 110a -0.1113 1.42
100a -6.7107 115a 0.5769 2.22
100a -6.7107 117a 0.7106 2
101a -6.6901 114a 0.3510 1.05
101a -6.6901 115a 0.5769 1.76
101a -6.6901 117a 0.7106 1.75
101a -6.6901 120a 0.9365 1.24
102a -6.5590 117a 0.7106 5.86

103 singlet∆E (eV): 6.77Osc. strength : 2.46E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5314 105a -1.0907 19.06
94a -8.4390 106a -0.8968 2.72
96a -8.2983 105a -1.0907 1.22
97a -7.3316 107a -0.6080 1.25
97a -7.3316 110a -0.1113 1.01
97a -7.3316 111a 0.0894 5.74
98a -7.2537 111a 0.0894 1.44
98a -7.2537 112a 0.1502 3.15
99a -7.1233 112a 0.1502 2.13
99a -7.1233 113a 0.2430 1.01

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5314 105a -1.0907 2.88
94a -8.4390 106a -0.8968 1.07
97a -7.3316 109a -0.1988 3.29
97a -7.3316 111a 0.0894 2.42
98a -7.2537 111a 0.0894 7.32
98a -7.2537 113a 0.2430 1.39
99a -7.1233 112a 0.1502 2.28
100a -6.7107 113a 0.2430 1.01
100a -6.7107 115a 0.5769 1.15
100a -6.7107 116a 0.6706 1.78

105 singlet∆E (eV): 6.78Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 110a -0.1113 1.41
97a -7.3316 111a 0.0894 9.54
98a -7.2537 112a 0.1502 3.88
100a -6.7107 113a 0.2430 1.22
100a -6.7107 115a 0.5769 1.81
101a -6.6901 115a 0.5769 9.21
102a -6.5590 116a 0.6706 2.23
102a -6.5590 117a 0.7106 8.91
102a -6.5590 118a 0.7717 3.69
102a -6.5590 121a 1.0681 2.74

106 singlet∆E (eV): 6.79Osc. strength : 1.26E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5314 105a -1.0907 18.54
97a -7.3316 111a 0.0894 18.33
97a -7.3316 114a 0.3510 1.64
98a -7.2537 109a -0.1988 1.38
98a -7.2537 110a -0.1113 1.72
98a -7.2537 111a 0.0894 2.71
98a -7.2537 112a 0.1502 1.49
99a -7.1233 114a 0.3510 4.21
100a -6.7107 115a 0.5769 4.82
101a -6.6901 117a 0.7106 1.31

107 singlet∆E (eV): 6.80Osc. strength : 6.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 111a 0.0894 4.63
97a -7.3316 112a 0.1502 17.51
98a -7.2537 112a 0.1502 9.39
99a -7.1233 112a 0.1502 1.17
99a -7.1233 114a 0.3510 1.86
100a -6.7107 115a 0.5769 1.82
100a -6.7107 117a 0.7106 1.75
101a -6.6901 114a 0.3510 1.65
101a -6.6901 115a 0.5769 3.6
101a -6.6901 117a 0.7106 17.54

108 singlet∆E (eV): 6.81Osc. strength : 2.40E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5314 105a -1.0907 3.6
94a -8.4390 106a -0.8968 1.2
95a -8.3554 106a -0.8968 1.84
97a -7.3316 110a -0.1113 2.84
97a -7.3316 111a 0.0894 1.41
98a -7.2537 111a 0.0894 1.29
98a -7.2537 112a 0.1502 27.78
99a -7.1233 110a -0.1113 2.32
100a -6.7107 115a 0.5769 1.94
101a -6.6901 117a 0.7106 5.39

109 singlet∆E (eV): 6.82Osc. strength : 5.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5314 105a -1.0907 1.02
94a -8.4390 106a -0.8968 1.66
97a -7.3316 112a 0.1502 8.04
98a -7.2537 113a 0.2430 1.1
99a -7.1233 114a 0.3510 5.47
100a -6.7107 114a 0.3510 1.8
100a -6.7107 115a 0.5769 2.08
100a -6.7107 116a 0.6706 7.99
100a -6.7107 117a 0.7106 2.9
101a -6.6901 114a 0.3510 2.53

110 singlet∆E (eV): 6.83Osc. strength : 1.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4390 106a -0.8968 1.09
97a -7.3316 111a 0.0894 1.15
97a -7.3316 112a 0.1502 34.2
97a -7.3316 114a 0.3510 1.32
98a -7.2537 114a 0.3510 1.12
99a -7.1233 114a 0.3510 2.74
100a -6.7107 117a 0.7106 2.38
101a -6.6901 114a 0.3510 1.99
101a -6.6901 117a 0.7106 14.04
101a -6.6901 120a 0.9365 1.52

111 singlet∆E (eV): 6.83Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5314 105a -1.0907 1.53
94a -8.4390 106a -0.8968 3.75
100a -6.7107 113a 0.2430 1.78
100a -6.7107 114a 0.3510 10.17
100a -6.7107 115a 0.5769 8.91
100a -6.7107 116a 0.6706 7.77
100a -6.7107 118a 0.7717 3.01
100a -6.7107 120a 0.9365 1.25
100a -6.7107 121a 1.0681 1.33
100a -6.7107 123a 1.2047 1.06

112 singlet∆E (eV): 6.84Osc. strength : 3.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 112a 0.1502 7.89
97a -7.3316 114a 0.3510 2.53
99a -7.1233 114a 0.3510 4.84
100a -6.7107 116a 0.6706 10.27
100a -6.7107 118a 0.7717 1.4
100a -6.7107 119a 0.9054 1.12
101a -6.6901 114a 0.3510 1.43
101a -6.6901 115a 0.5769 1.3
101a -6.6901 116a 0.6706 5.49
101a -6.6901 122a 1.1383 1.39

113 singlet∆E (eV): 6.85Osc. strength : 9.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5314 105a -1.0907 8.66
94a -8.4390 105a -1.0907 1.21
94a -8.4390 106a -0.8968 35.96
94a -8.4390 107a -0.6080 2
95a -8.3554 106a -0.8968 1.1
97a -7.3316 111a 0.0894 1.66
97a -7.3316 112a 0.1502 2.39
98a -7.2537 112a 0.1502 1.83
98a -7.2537 114a 0.3510 1.38
99a -7.1233 109a -0.1988 1.01

114 singlet∆E (eV): 6.85Osc. strength : 1.09E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4390 106a -0.8968 5.31
94a -8.4390 107a -0.6080 1.35
97a -7.3316 112a 0.1502 1.13
98a -7.2537 113a 0.2430 2.03
98a -7.2537 114a 0.3510 5.9
99a -7.1233 113a 0.2430 1.61
99a -7.1233 114a 0.3510 3.06
100a -6.7107 116a 0.6706 1.44
101a -6.6901 116a 0.6706 20.93
101a -6.6901 119a 0.9054 1.86

115 singlet∆E (eV): 6.86Osc. strength : 4.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4390 106a -0.8968 7.83
97a -7.3316 113a 0.2430 1.73
97a -7.3316 114a 0.3510 2.76
98a -7.2537 113a 0.2430 4.43
98a -7.2537 114a 0.3510 1.83
98a -7.2537 115a 0.5769 1.15
98a -7.2537 117a 0.7106 1.04
100a -6.7107 115a 0.5769 2.11
102a -6.5590 118a 0.7717 6.54
102a -6.5590 121a 1.0681 2.03

116 singlet∆E (eV): 6.86Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5314 106a -0.8968 7.34
94a -8.4390 105a -1.0907 1.93
97a -7.3316 112a 0.1502 1.15
98a -7.2537 111a 0.0894 1.02
98a -7.2537 113a 0.2430 6.46
98a -7.2537 114a 0.3510 3.95
99a -7.1233 113a 0.2430 1.47
99a -7.1233 114a 0.3510 6.21
101a -6.6901 116a 0.6706 3.52
102a -6.5590 119a 0.9054 10.49

117 singlet∆E (eV): 6.88Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5314 105a -1.0907 1.05
94a -8.4390 106a -0.8968 1.44
97a -7.3316 111a 0.0894 1.53
97a -7.3316 113a 0.2430 5.13
97a -7.3316 114a 0.3510 7.01
99a -7.1233 114a 0.3510 2.7
99a -7.1233 116a 0.6706 1.05
100a -6.7107 111a 0.0894 1.03
100a -6.7107 116a 0.6706 4.82
100a -6.7107 117a 0.7106 11.01

118 singlet∆E (eV): 6.88Osc. strength : 2.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2537 113a 0.2430 8.78
98a -7.2537 114a 0.3510 8.49
99a -7.1233 114a 0.3510 1.64
100a -6.7107 117a 0.7106 1.87
101a -6.6901 116a 0.6706 1.25
102a -6.5590 119a 0.9054 4.64
102a -6.5590 122a 1.1383 2.22
103a -6.3493 117a 0.7106 2.44
103a -6.3493 121a 1.0681 5.72
103a -6.3493 122a 1.1383 23.16

119 singlet∆E (eV): 6.89Osc. strength : 4.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5314 105a -1.0907 1.37
93a -8.5314 106a -0.8968 3.28
96a -8.2983 107a -0.6080 1.42
97a -7.3316 113a 0.2430 3.7
97a -7.3316 114a 0.3510 12.44
97a -7.3316 116a 0.6706 1.02
98a -7.2537 117a 0.7106 1.43
99a -7.1233 112a 0.1502 1.76
99a -7.1233 114a 0.3510 2.51
99a -7.1233 116a 0.6706 1.88

120 singlet∆E (eV): 6.90Osc. strength : 4.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5314 106a -0.8968 11.01
94a -8.4390 105a -1.0907 1.13
94a -8.4390 107a -0.6080 1.83
96a -8.2983 105a -1.0907 1.74
96a -8.2983 106a -0.8968 2.86
96a -8.2983 107a -0.6080 55.11
96a -8.2983 108a -0.6024 10.4
100a -6.7107 117a 0.7106 1.98
103a -6.3493 123a 1.2047 1.22

121 singlet∆E (eV): 6.91Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5314 106a -0.8968 18.09
94a -8.4390 105a -1.0907 2.91
96a -8.2983 107a -0.6080 12.1
96a -8.2983 108a -0.6024 1.88
98a -7.2537 114a 0.3510 2.75
100a -6.7107 117a 0.7106 2.28
100a -6.7107 118a 0.7717 1.46
101a -6.6901 116a 0.6706 2.26
102a -6.5590 118a 0.7717 1.19
102a -6.5590 119a 0.9054 1.61

122 singlet∆E (eV): 6.93Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5314 106a -0.8968 11.31
95a -8.3554 108a -0.6024 1
96a -8.2983 107a -0.6080 1.28
97a -7.3316 113a 0.2430 1.53
98a -7.2537 113a 0.2430 4.85
101a -6.6901 117a 0.7106 3.25
101a -6.6901 118a 0.7717 1.18
102a -6.5590 119a 0.9054 14.8
102a -6.5590 120a 0.9365 3.91
102a -6.5590 122a 1.1383 1

123 singlet∆E (eV): 6.94Osc. strength : 9.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5314 106a -0.8968 16.82
94a -8.4390 105a -1.0907 1.18
96a -8.2983 107a -0.6080 2.47
97a -7.3316 112a 0.1502 1.91
99a -7.1233 114a 0.3510 2.54
102a -6.5590 118a 0.7717 1.39
102a -6.5590 119a 0.9054 13.81
102a -6.5590 120a 0.9365 1.66
102a -6.5590 121a 1.0681 16.02
102a -6.5590 122a 1.1383 4.09

124 singlet∆E (eV): 6.95Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5314 107a -0.6080 1.21
94a -8.4390 106a -0.8968 2.48
94a -8.4390 107a -0.6080 3.98
95a -8.3554 108a -0.6024 3.82
97a -7.3316 114a 0.3510 4.66
98a -7.2537 111a 0.0894 1.06
98a -7.2537 113a 0.2430 11.55
98a -7.2537 114a 0.3510 13.01
99a -7.1233 113a 0.2430 1.49
99a -7.1233 114a 0.3510 3.34

125 singlet∆E (eV): 6.96Osc. strength : 7.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5314 108a -0.6024 1.42
94a -8.4390 108a -0.6024 1.21
95a -8.3554 106a -0.8968 2.03
95a -8.3554 107a -0.6080 11.69
95a -8.3554 108a -0.6024 21.18
98a -7.2537 114a 0.3510 3.61
100a -6.7107 113a 0.2430 1.06
100a -6.7107 115a 0.5769 2.76
100a -6.7107 116a 0.6706 3.38
100a -6.7107 117a 0.7106 11.83

126 singlet∆E (eV): 6.96Osc. strength : 6.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5314 108a -0.6024 1.1
94a -8.4390 106a -0.8968 1.17
94a -8.4390 107a -0.6080 1.16
95a -8.3554 106a -0.8968 1.16
95a -8.3554 107a -0.6080 5.21
95a -8.3554 108a -0.6024 7.95
98a -7.2537 113a 0.2430 2.32
98a -7.2537 114a 0.3510 6.23
100a -6.7107 113a 0.2430 1.77
100a -6.7107 115a 0.5769 2.98

127 singlet∆E (eV): 6.96Osc. strength : 2.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5314 106a -0.8968 3.73
94a -8.4390 105a -1.0907 1.1
94a -8.4390 107a -0.6080 4.64
95a -8.3554 107a -0.6080 4.19
95a -8.3554 108a -0.6024 28.65
98a -7.2537 114a 0.3510 4.77
99a -7.1233 114a 0.3510 1.1
102a -6.5590 119a 0.9054 1.25
103a -6.3493 120a 0.9365 5.56
103a -6.3493 122a 1.1383 5.81

128 singlet∆E (eV): 6.98Osc. strength : 6.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5314 106a -0.8968 2.16
94a -8.4390 108a -0.6024 6.02
97a -7.3316 111a 0.0894 1.1
97a -7.3316 113a 0.2430 13.67
98a -7.2537 113a 0.2430 7.17
99a -7.1233 113a 0.2430 3.02
99a -7.1233 114a 0.3510 4.63
99a -7.1233 115a 0.5769 2.07
99a -7.1233 116a 0.6706 1.04
99a -7.1233 117a 0.7106 2.07

129 singlet∆E (eV): 6.98Osc. strength : 3.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 113a 0.2430 2.78
97a -7.3316 114a 0.3510 1.34
98a -7.2537 113a 0.2430 5.07
99a -7.1233 110a -0.1113 1.08
99a -7.1233 114a 0.3510 6.61
100a -6.7107 117a 0.7106 3.03
100a -6.7107 118a 0.7717 8.18
100a -6.7107 119a 0.9054 1.21
101a -6.6901 115a 0.5769 7.75
101a -6.6901 117a 0.7106 1.55

130 singlet∆E (eV): 7.00Osc. strength : 8.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5314 108a -0.6024 5.17
94a -8.4390 106a -0.8968 1.44
94a -8.4390 107a -0.6080 13.08
94a -8.4390 108a -0.6024 7.63
95a -8.3554 108a -0.6024 1.21
97a -7.3316 113a 0.2430 4
97a -7.3316 114a 0.3510 6.08
99a -7.1233 114a 0.3510 3.39
99a -7.1233 116a 0.6706 3.31
101a -6.6901 115a 0.5769 1.08

131 singlet∆E (eV): 7.02Osc. strength : 7.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5314 106a -0.8968 2.54
93a -8.5314 107a -0.6080 2.12
94a -8.4390 107a -0.6080 15.87
94a -8.4390 108a -0.6024 3.29
95a -8.3554 107a -0.6080 3.32
97a -7.3316 113a 0.2430 2.1
98a -7.2537 113a 0.2430 5.39
98a -7.2537 114a 0.3510 4.22
99a -7.1233 113a 0.2430 1.61
102a -6.5590 120a 0.9365 3.31

132 singlet∆E (eV): 7.03Osc. strength : 9.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5314 108a -0.6024 2.73
94a -8.4390 106a -0.8968 1.14
94a -8.4390 107a -0.6080 9.67
94a -8.4390 108a -0.6024 5.27
97a -7.3316 111a 0.0894 1.43
97a -7.3316 112a 0.1502 4.03
97a -7.3316 113a 0.2430 1.43
97a -7.3316 114a 0.3510 2.08
98a -7.2537 114a 0.3510 12.21
99a -7.1233 112a 0.1502 1.03

133 singlet∆E (eV): 7.04Osc. strength : 3.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5314 108a -0.6024 1.14
94a -8.4390 108a -0.6024 25.07
95a -8.3554 108a -0.6024 2.02
98a -7.2537 113a 0.2430 1.15
100a -6.7107 115a 0.5769 1.45
100a -6.7107 123a 1.2047 1.98
101a -6.6901 118a 0.7717 2.47
101a -6.6901 121a 1.0681 18.04
101a -6.6901 122a 1.1383 4.68
102a -6.5590 119a 0.9054 1.47

134 singlet∆E (eV): 7.05Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4390 107a -0.6080 1.23
94a -8.4390 108a -0.6024 9.1
97a -7.3316 113a 0.2430 1.82
100a -6.7107 121a 1.0681 5.23
100a -6.7107 122a 1.1383 1.89
101a -6.6901 118a 0.7717 3.94
101a -6.6901 121a 1.0681 13.06
101a -6.6901 122a 1.1383 3.43
101a -6.6901 123a 1.2047 1.89
101a -6.6901 128a 1.7633 1.06

135 singlet∆E (eV): 7.06Osc. strength : 2.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4390 108a -0.6024 2.42
98a -7.2537 113a 0.2430 1.01
99a -7.1233 115a 0.5769 1.41
101a -6.6901 118a 0.7717 1.51
101a -6.6901 121a 1.0681 15.53
101a -6.6901 122a 1.1383 4.05
102a -6.5590 122a 1.1383 1.91
103a -6.3493 120a 0.9365 1.32
103a -6.3493 121a 1.0681 1.04
103a -6.3493 123a 1.2047 2.45

136 singlet∆E (eV): 7.06Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4390 108a -0.6024 6.32
97a -7.3316 113a 0.2430 1.27
100a -6.7107 115a 0.5769 6.4
100a -6.7107 118a 0.7717 1.73
100a -6.7107 120a 0.9365 1.22
100a -6.7107 121a 1.0681 39.33
100a -6.7107 122a 1.1383 10.57
100a -6.7107 123a 1.2047 6.47
100a -6.7107 124a 1.2458 1.03
100a -6.7107 127a 1.5926 1.48

137 singlet∆E (eV): 7.07Osc. strength : 9.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5314 107a -0.6080 1.08
94a -8.4390 108a -0.6024 10.7
95a -8.3554 108a -0.6024 1
97a -7.3316 113a 0.2430 21.62
97a -7.3316 114a 0.3510 7.65
98a -7.2537 113a 0.2430 1.76
98a -7.2537 114a 0.3510 1.24
99a -7.1233 117a 0.7106 2.02
99a -7.1233 118a 0.7717 1.18
102a -6.5590 119a 0.9054 1.9

138 singlet∆E (eV): 7.10Osc. strength : 5.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 113a 0.2430 5.03
97a -7.3316 114a 0.3510 1.09
97a -7.3316 117a 0.7106 1.3
98a -7.2537 115a 0.5769 3.11
98a -7.2537 117a 0.7106 1.78
98a -7.2537 118a 0.7717 2.05
99a -7.1233 115a 0.5769 24.97
99a -7.1233 116a 0.6706 8.07
99a -7.1233 117a 0.7106 16.94
99a -7.1233 118a 0.7717 4.16

139 singlet∆E (eV): 7.10Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2537 111a 0.0894 1.26
98a -7.2537 114a 0.3510 2.12
98a -7.2537 115a 0.5769 3.51
98a -7.2537 116a 0.6706 2.71
99a -7.1233 111a 0.0894 1.2
99a -7.1233 113a 0.2430 1.13
99a -7.1233 114a 0.3510 3.09
99a -7.1233 115a 0.5769 34.57
99a -7.1233 116a 0.6706 11.97
99a -7.1233 117a 0.7106 10.41

140 singlet∆E (eV): 7.11Osc. strength : 4.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5314 107a -0.6080 21.84
93a -8.5314 108a -0.6024 52.39
94a -8.4390 107a -0.6080 14.93
95a -8.3554 107a -0.6080 2.49

141 singlet∆E (eV): 7.12Osc. strength : 3.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 114a 0.3510 2.26
99a -7.1233 115a 0.5769 1.53
102a -6.5590 121a 1.0681 6.51
102a -6.5590 122a 1.1383 1.17
102a -6.5590 123a 1.2047 10.57
104a -6.1140 127a 1.5926 58.52

142 singlet∆E (eV): 7.13Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5314 107a -0.6080 59.31
93a -8.5314 108a -0.6024 21.51
94a -8.4390 108a -0.6024 5.12
97a -7.3316 113a 0.2430 2.96

143 singlet∆E (eV): 7.15Osc. strength : 6.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 113a 0.2430 1.46
97a -7.3316 114a 0.3510 15.6
98a -7.2537 115a 0.5769 2.12
98a -7.2537 117a 0.7106 1.11
99a -7.1233 116a 0.6706 5.46
102a -6.5590 122a 1.1383 4.5
102a -6.5590 123a 1.2047 12.21
102a -6.5590 124a 1.2458 24.09
102a -6.5590 125a 1.2855 7.09
103a -6.3493 126a 1.5176 4.81

144 singlet∆E (eV): 7.18Osc. strength : 4.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7107 122a 1.1383 2.03
101a -6.6901 116a 0.6706 2.48
101a -6.6901 118a 0.7717 1.84
101a -6.6901 119a 0.9054 1.36
101a -6.6901 120a 0.9365 2.8
101a -6.6901 122a 1.1383 13.72
101a -6.6901 123a 1.2047 2.34
101a -6.6901 125a 1.2855 1.87
102a -6.5590 122a 1.1383 1.12
102a -6.5590 123a 1.2047 1.31

145 singlet∆E (eV): 7.19Osc. strength : 2.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1233 115a 0.5769 2.54
99a -7.1233 117a 0.7106 4.01
100a -6.7107 122a 1.1383 3.37
101a -6.6901 115a 0.5769 1.78
101a -6.6901 116a 0.6706 3.11
101a -6.6901 118a 0.7717 1.38
101a -6.6901 119a 0.9054 1.95
101a -6.6901 120a 0.9365 5.66
101a -6.6901 122a 1.1383 22.08
101a -6.6901 123a 1.2047 2.94

146 singlet∆E (eV): 7.20Osc. strength : 6.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.6901 122a 1.1383 1.99
102a -6.5590 119a 0.9054 1.88
102a -6.5590 121a 1.0681 1.25
102a -6.5590 122a 1.1383 6.12
102a -6.5590 123a 1.2047 13.21
102a -6.5590 124a 1.2458 11.38
102a -6.5590 125a 1.2855 7.81
102a -6.5590 126a 1.5176 1
103a -6.3493 125a 1.2855 1.02
103a -6.3493 126a 1.5176 15.81

147 singlet∆E (eV): 7.21Osc. strength : 2.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.2983 109a -0.1988 1.04
97a -7.3316 119a 0.9054 1.06
98a -7.2537 116a 0.6706 2.89
98a -7.2537 117a 0.7106 3.28
99a -7.1233 116a 0.6706 2.38
100a -6.7107 116a 0.6706 3.48
100a -6.7107 118a 0.7717 3.6
100a -6.7107 119a 0.9054 18.91
100a -6.7107 120a 0.9365 13.05
100a -6.7107 123a 1.2047 1.42

148 singlet∆E (eV): 7.22Osc. strength : 3.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 111a 0.0894 1.24
97a -7.3316 113a 0.2430 1.02
97a -7.3316 114a 0.3510 2.49
97a -7.3316 115a 0.5769 3.5
97a -7.3316 116a 0.6706 3.8
98a -7.2537 115a 0.5769 10.94
98a -7.2537 116a 0.6706 3.99
98a -7.2537 117a 0.7106 2.78
99a -7.1233 115a 0.5769 4.27
99a -7.1233 116a 0.6706 14.76

149 singlet∆E (eV): 7.23Osc. strength : 1.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.2983 109a -0.1988 1.09
97a -7.3316 115a 0.5769 2.22
98a -7.2537 113a 0.2430 1.09
98a -7.2537 116a 0.6706 1.3
98a -7.2537 117a 0.7106 5.19
99a -7.1233 116a 0.6706 2
100a -6.7107 116a 0.6706 2.13
100a -6.7107 118a 0.7717 1.43
100a -6.7107 119a 0.9054 13.3
100a -6.7107 120a 0.9365 10.06

150 singlet∆E (eV): 7.25Osc. strength : 1.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 114a 0.3510 1.59
97a -7.3316 115a 0.5769 1.45
97a -7.3316 118a 0.7717 1.42
98a -7.2537 113a 0.2430 1.81
98a -7.2537 115a 0.5769 3.95
99a -7.1233 116a 0.6706 7.25
99a -7.1233 117a 0.7106 4.5
99a -7.1233 118a 0.7717 10.08
100a -6.7107 120a 0.9365 1.54
100a -6.7107 125a 1.2855 1.73

151 singlet∆E (eV): 7.26Osc. strength : 2.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 113a 0.2430 1.17
97a -7.3316 115a 0.5769 4.6
97a -7.3316 122a 1.1383 1.61
98a -7.2537 113a 0.2430 2.45
98a -7.2537 115a 0.5769 11.8
98a -7.2537 117a 0.7106 2.03
98a -7.2537 118a 0.7717 1.96
98a -7.2537 119a 0.9054 1.85
98a -7.2537 122a 1.1383 1.86
99a -7.1233 115a 0.5769 1.08

152 singlet∆E (eV): 7.26Osc. strength : 2.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.2983 109a -0.1988 24.65
96a -8.2983 111a 0.0894 1.93
96a -8.2983 114a 0.3510 1.91
97a -7.3316 115a 0.5769 1.02
98a -7.2537 115a 0.5769 2.81
98a -7.2537 117a 0.7106 1.79
99a -7.1233 117a 0.7106 2.79
100a -6.7107 118a 0.7717 1.22
100a -6.7107 119a 0.9054 4.92
101a -6.6901 119a 0.9054 2.35

153 singlet∆E (eV): 7.27Osc. strength : 1.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.2983 109a -0.1988 18.2
96a -8.2983 111a 0.0894 1.17
96a -8.2983 114a 0.3510 1.17
97a -7.3316 119a 0.9054 1.58
98a -7.2537 118a 0.7717 3.18
99a -7.1233 117a 0.7106 2.49
99a -7.1233 118a 0.7717 10.51
99a -7.1233 120a 0.9365 3.91
100a -6.7107 120a 0.9365 1.75
101a -6.6901 120a 0.9365 1.68

154 singlet∆E (eV): 7.28Osc. strength : 2.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3554 109a -0.1988 1.99
96a -8.2983 109a -0.1988 24.31
96a -8.2983 111a 0.0894 1.24
96a -8.2983 114a 0.3510 1.22
97a -7.3316 113a 0.2430 2.18
98a -7.2537 115a 0.5769 5.21
98a -7.2537 118a 0.7717 3.79
98a -7.2537 122a 1.1383 1.62
99a -7.1233 117a 0.7106 4.82
99a -7.1233 118a 0.7717 10.84

155 singlet∆E (eV): 7.29Osc. strength : 6.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3554 109a -0.1988 3.79
95a -8.3554 110a -0.1113 1.43
98a -7.2537 115a 0.5769 2.57
99a -7.1233 117a 0.7106 3.09
99a -7.1233 118a 0.7717 7.38
103a -6.3493 127a 1.5926 45.35
103a -6.3493 128a 1.7633 16.42
104a -6.1140 128a 1.7633 2.31

156 singlet∆E (eV): 7.29Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3554 109a -0.1988 1.31
97a -7.3316 111a 0.0894 1.21
97a -7.3316 116a 0.6706 1.71
97a -7.3316 117a 0.7106 2.16
98a -7.2537 115a 0.5769 5.37
98a -7.2537 116a 0.6706 12.32
98a -7.2537 117a 0.7106 4.17
98a -7.2537 118a 0.7717 2.48
98a -7.2537 120a 0.9365 4.63
98a -7.2537 122a 1.1383 1.03

157 singlet∆E (eV): 7.30Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 115a 0.5769 3.83
97a -7.3316 116a 0.6706 4.29
98a -7.2537 115a 0.5769 2.68
98a -7.2537 116a 0.6706 7.04
98a -7.2537 117a 0.7106 5.23
98a -7.2537 118a 0.7717 4.91
98a -7.2537 119a 0.9054 3.42
99a -7.1233 119a 0.9054 2.3
100a -6.7107 117a 0.7106 2.63
100a -6.7107 122a 1.1383 6.65

158 singlet∆E (eV): 7.31Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3554 109a -0.1988 1.3
97a -7.3316 114a 0.3510 1.38
97a -7.3316 115a 0.5769 1.01
97a -7.3316 117a 0.7106 2.33
97a -7.3316 119a 0.9054 3.8
97a -7.3316 120a 0.9365 2.06
98a -7.2537 115a 0.5769 3.03
98a -7.2537 116a 0.6706 3.94
98a -7.2537 118a 0.7717 1.15
99a -7.1233 116a 0.6706 5.05

159 singlet∆E (eV): 7.31Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.2983 109a -0.1988 5.13
97a -7.3316 113a 0.2430 1.38
97a -7.3316 114a 0.3510 1.25
97a -7.3316 115a 0.5769 13.13
97a -7.3316 116a 0.6706 3.71
98a -7.2537 115a 0.5769 4.23
98a -7.2537 116a 0.6706 1.51
98a -7.2537 118a 0.7717 3.98
98a -7.2537 119a 0.9054 2
99a -7.1233 116a 0.6706 4.88

160 singlet∆E (eV): 7.34Osc. strength : 4.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3554 109a -0.1988 14.94
95a -8.3554 110a -0.1113 1.04
97a -7.3316 115a 0.5769 1.56
97a -7.3316 116a 0.6706 3.03
97a -7.3316 119a 0.9054 1.85
97a -7.3316 120a 0.9365 1.09
97a -7.3316 123a 1.2047 1.07
98a -7.2537 115a 0.5769 4.51
98a -7.2537 119a 0.9054 1.2
99a -7.1233 119a 0.9054 1.21

161 singlet∆E (eV): 7.34Osc. strength : 7.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3554 109a -0.1988 19.4
95a -8.3554 110a -0.1113 3.24
96a -8.2983 110a -0.1113 1.05
97a -7.3316 115a 0.5769 1.63
97a -7.3316 117a 0.7106 1.83
97a -7.3316 119a 0.9054 1.92
98a -7.2537 115a 0.5769 3.85
98a -7.2537 116a 0.6706 2.65
98a -7.2537 117a 0.7106 1.17
98a -7.2537 120a 0.9365 1.41

162 singlet∆E (eV): 7.35Osc. strength : 6.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4390 109a -0.1988 1.82
95a -8.3554 109a -0.1988 11.17
95a -8.3554 110a -0.1113 3.93
97a -7.3316 115a 0.5769 10.25
97a -7.3316 120a 0.9365 1.13
97a -7.3316 123a 1.2047 1.47
98a -7.2537 115a 0.5769 1.34
98a -7.2537 116a 0.6706 1.16
98a -7.2537 117a 0.7106 4.1
98a -7.2537 119a 0.9054 2.06

163 singlet∆E (eV): 7.37Osc. strength : 8.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3554 109a -0.1988 2.27
97a -7.3316 115a 0.5769 16.23
97a -7.3316 116a 0.6706 4.08
97a -7.3316 120a 0.9365 1.36
97a -7.3316 123a 1.2047 2.04
98a -7.2537 115a 0.5769 1.39
98a -7.2537 116a 0.6706 2.89
98a -7.2537 117a 0.7106 20.27
98a -7.2537 119a 0.9054 2.48
98a -7.2537 121a 1.0681 3.14

164 singlet∆E (eV): 7.37Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3554 111a 0.0894 1.4
97a -7.3316 114a 0.3510 3.79
97a -7.3316 116a 0.6706 21.27
97a -7.3316 117a 0.7106 2.6
97a -7.3316 120a 0.9365 3.07
98a -7.2537 116a 0.6706 16.77
98a -7.2537 117a 0.7106 10.79
99a -7.1233 115a 0.5769 1.86
99a -7.1233 116a 0.6706 1.71
99a -7.1233 117a 0.7106 1.37

165 singlet∆E (eV): 7.37Osc. strength : 4.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5314 111a 0.0894 2.19
94a -8.4390 109a -0.1988 3.51
94a -8.4390 110a -0.1113 1.14
95a -8.3554 109a -0.1988 9.07
95a -8.3554 110a -0.1113 2.01
97a -7.3316 116a 0.6706 9.98
97a -7.3316 117a 0.7106 1.25
97a -7.3316 119a 0.9054 1.29
97a -7.3316 120a 0.9365 1.75
97a -7.3316 122a 1.1383 1.27

166 singlet∆E (eV): 7.38Osc. strength : 8.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4390 109a -0.1988 1.55
95a -8.3554 109a -0.1988 2.37
95a -8.3554 110a -0.1113 1.88
100a -6.7107 117a 0.7106 1.72
100a -6.7107 118a 0.7717 4.55
100a -6.7107 119a 0.9054 8.99
100a -6.7107 121a 1.0681 3.14
100a -6.7107 122a 1.1383 13.02
100a -6.7107 123a 1.2047 4.01
100a -6.7107 124a 1.2458 17.41

167 singlet∆E (eV): 7.39Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 115a 0.5769 1.22
97a -7.3316 117a 0.7106 1.22
100a -6.7107 121a 1.0681 1.21
100a -6.7107 123a 1.2047 1.03
101a -6.6901 121a 1.0681 2.3
101a -6.6901 123a 1.2047 7.77
101a -6.6901 125a 1.2855 1.38
103a -6.3493 124a 1.2458 1.67
103a -6.3493 125a 1.2855 1.02
103a -6.3493 127a 1.5926 21.05

168 singlet∆E (eV): 7.39Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.2293 105a -1.0907 3.78
92a -9.1968 105a -1.0907 6.43
92a -9.1968 106a -0.8968 1.62
93a -8.5314 111a 0.0894 2.31
94a -8.4390 109a -0.1988 12.18
95a -8.3554 109a -0.1988 2.05
95a -8.3554 110a -0.1113 8.87
97a -7.3316 115a 0.5769 1.14
97a -7.3316 116a 0.6706 1.36
97a -7.3316 117a 0.7106 1.72

169 singlet∆E (eV): 7.40Osc. strength : 2.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.2293 105a -1.0907 6.52
91a -9.2293 106a -0.8968 2.19
92a -9.1968 105a -1.0907 9.74
92a -9.1968 106a -0.8968 2.49
94a -8.4390 109a -0.1988 3.76
95a -8.3554 109a -0.1988 1.96
97a -7.3316 116a 0.6706 3.46
100a -6.7107 121a 1.0681 2.82
100a -6.7107 122a 1.1383 1.18
100a -6.7107 123a 1.2047 2.87

170 singlet∆E (eV): 7.41Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.2293 105a -1.0907 7.42
91a -9.2293 106a -0.8968 2.28
92a -9.1968 105a -1.0907 17.97
92a -9.1968 106a -0.8968 3.96
92a -9.1968 109a -0.1988 1.42
92a -9.1968 110a -0.1113 1.18
93a -8.5314 111a 0.0894 1.47
94a -8.4390 109a -0.1988 8.24
95a -8.3554 110a -0.1113 5.48
96a -8.2983 110a -0.1113 3.17

171 singlet∆E (eV): 7.41Osc. strength : 7.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.2293 105a -1.0907 2.3
91a -9.2293 106a -0.8968 1.07
92a -9.1968 105a -1.0907 5.48
92a -9.1968 106a -0.8968 1.68
94a -8.4390 109a -0.1988 2.22
95a -8.3554 110a -0.1113 4.68
96a -8.2983 109a -0.1988 1.1
97a -7.3316 118a 0.7717 1.48
100a -6.7107 115a 0.5769 1.04
100a -6.7107 119a 0.9054 3.5

172 singlet∆E (eV): 7.42Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3554 109a -0.1988 1.29
95a -8.3554 110a -0.1113 10.59
96a -8.2983 110a -0.1113 2.08
97a -7.3316 117a 0.7106 38.88
97a -7.3316 118a 0.7717 1.66
97a -7.3316 120a 0.9365 3.1
97a -7.3316 124a 1.2458 1.01
98a -7.2537 116a 0.6706 2.63
98a -7.2537 125a 1.2855 1.18
99a -7.1233 124a 1.2458 2

173 singlet∆E (eV): 7.44Osc. strength : 3.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1233 119a 0.9054 1.54
99a -7.1233 120a 0.9365 1.13
99a -7.1233 121a 1.0681 1.51
100a -6.7107 124a 1.2458 10.52
101a -6.6901 119a 0.9054 2.67
101a -6.6901 121a 1.0681 2.23
101a -6.6901 122a 1.1383 3.16
101a -6.6901 124a 1.2458 52.71
101a -6.6901 125a 1.2855 4.27
101a -6.6901 129a 1.8476 1.37

174 singlet∆E (eV): 7.44Osc. strength : 2.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5314 109a -0.1988 1.69
93a -8.5314 110a -0.1113 1.03
95a -8.3554 110a -0.1113 1.5
96a -8.2983 109a -0.1988 5.09
96a -8.2983 110a -0.1113 61.65
96a -8.2983 111a 0.0894 2.15
96a -8.2983 114a 0.3510 1.64
100a -6.7107 121a 1.0681 1.19
100a -6.7107 123a 1.2047 1.65
101a -6.6901 124a 1.2458 1.37

175 singlet∆E (eV): 7.45Osc. strength : 5.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.2293 105a -1.0907 1.15
93a -8.5314 109a -0.1988 3.95
94a -8.4390 109a -0.1988 20.6
94a -8.4390 110a -0.1113 8.2
94a -8.4390 111a 0.0894 2.23
95a -8.3554 109a -0.1988 2.99
95a -8.3554 110a -0.1113 15.15
95a -8.3554 114a 0.3510 1.21
96a -8.2983 110a -0.1113 1.3
97a -7.3316 117a 0.7106 4.79

176 singlet∆E (eV): 7.46Osc. strength : 7.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.2293 105a -1.0907 1.92
92a -9.1968 105a -1.0907 1.97
93a -8.5314 109a -0.1988 4.82
93a -8.5314 110a -0.1113 2.78
94a -8.4390 111a 0.0894 1.51
97a -7.3316 116a 0.6706 2.33
98a -7.2537 118a 0.7717 3.19
99a -7.1233 119a 0.9054 7.98
99a -7.1233 120a 0.9365 11.22
99a -7.1233 121a 1.0681 13.25

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5314 109a -0.1988 3.01
93a -8.5314 110a -0.1113 1.62
94a -8.4390 109a -0.1988 6.03
94a -8.4390 110a -0.1113 2.48
95a -8.3554 110a -0.1113 8
95a -8.3554 111a 0.0894 1.74
96a -8.2983 110a -0.1113 6.04
97a -7.3316 118a 0.7717 3.72
98a -7.2537 118a 0.7717 3.64
98a -7.2537 119a 0.9054 3.2

178 singlet∆E (eV): 7.47Osc. strength : 4.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.2293 105a -1.0907 6.25
91a -9.2293 106a -0.8968 1.55
92a -9.1968 105a -1.0907 4.22
93a -8.5314 109a -0.1988 4.51
93a -8.5314 110a -0.1113 1.23
94a -8.4390 109a -0.1988 1.36
94a -8.4390 110a -0.1113 1.16
95a -8.3554 111a 0.0894 1.22
98a -7.2537 116a 0.6706 3.02
98a -7.2537 117a 0.7106 1.04

179 singlet∆E (eV): 7.48Osc. strength : 9.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.2293 105a -1.0907 5.84
93a -8.5314 109a -0.1988 21.84
93a -8.5314 110a -0.1113 5.47
94a -8.4390 111a 0.0894 6.29
95a -8.3554 111a 0.0894 1.69
96a -8.2983 110a -0.1113 1.6
97a -7.3316 116a 0.6706 3.35
97a -7.3316 118a 0.7717 1.06
98a -7.2537 115a 0.5769 1.21
99a -7.1233 119a 0.9054 1.24

180 singlet∆E (eV): 7.48Osc. strength : 4.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.2293 105a -1.0907 9.88
91a -9.2293 106a -0.8968 1.47
92a -9.1968 105a -1.0907 10.28
93a -8.5314 109a -0.1988 3.45
93a -8.5314 110a -0.1113 1.7
94a -8.4390 111a 0.0894 1.09
95a -8.3554 110a -0.1113 1.67
95a -8.3554 111a 0.0894 1.09
95a -8.3554 112a 0.1502 1.35
97a -7.3316 116a 0.6706 1.38

181 singlet∆E (eV): 7.49Osc. strength : 7.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5314 109a -0.1988 2.1
97a -7.3316 113a 0.2430 1.1
97a -7.3316 115a 0.5769 5.2
97a -7.3316 117a 0.7106 1.73
97a -7.3316 118a 0.7717 4.71
98a -7.2537 117a 0.7106 4.67
98a -7.2537 118a 0.7717 31.57
98a -7.2537 119a 0.9054 2.15
99a -7.1233 118a 0.7717 4.09
99a -7.1233 119a 0.9054 2.19

182 singlet∆E (eV): 7.50Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.2293 105a -1.0907 21.58
91a -9.2293 106a -0.8968 3.54
92a -9.1968 105a -1.0907 20.73
94a -8.4390 110a -0.1113 1.3
95a -8.3554 109a -0.1988 1.06
95a -8.3554 110a -0.1113 2.3
95a -8.3554 112a 0.1502 1.28
98a -7.2537 118a 0.7717 1.13
99a -7.1233 119a 0.9054 3.26
99a -7.1233 120a 0.9365 1.71

183 singlet∆E (eV): 7.51Osc. strength : 2.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 115a 0.5769 4.16
97a -7.3316 116a 0.6706 1.9
97a -7.3316 118a 0.7717 1.79
97a -7.3316 121a 1.0681 2.32
98a -7.2537 119a 0.9054 1.56
98a -7.2537 121a 1.0681 4.34
99a -7.1233 116a 0.6706 1.35
99a -7.1233 120a 0.9365 3.69
99a -7.1233 121a 1.0681 4.38
99a -7.1233 122a 1.1383 1.36

184 singlet∆E (eV): 7.52Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 116a 0.6706 3.89
97a -7.3316 118a 0.7717 10.73
97a -7.3316 121a 1.0681 2.54
98a -7.2537 115a 0.5769 1.14
99a -7.1233 123a 1.2047 1.83
102a -6.5590 127a 1.5926 3.48
104a -6.1140 130a 2.0027 4.32
104a -6.1140 131a 2.0362 52.77

185 singlet∆E (eV): 7.54Osc. strength : 6.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.2293 105a -1.0907 13.72
91a -9.2293 106a -0.8968 5.13
91a -9.2293 107a -0.6080 1.39
91a -9.2293 109a -0.1988 4.08
91a -9.2293 110a -0.1113 3.02
92a -9.1968 105a -1.0907 6.67
92a -9.1968 106a -0.8968 11.41
92a -9.1968 107a -0.6080 1.92
92a -9.1968 109a -0.1988 4.05
92a -9.1968 110a -0.1113 2.82

186 singlet∆E (eV): 7.55Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.2293 105a -1.0907 7
91a -9.2293 106a -0.8968 2.55
91a -9.2293 109a -0.1988 2.3
91a -9.2293 110a -0.1113 1.71
92a -9.1968 105a -1.0907 1.82
92a -9.1968 106a -0.8968 5.44
92a -9.1968 109a -0.1988 2.05
92a -9.1968 110a -0.1113 1.39
97a -7.3316 115a 0.5769 1.65
97a -7.3316 117a 0.7106 2.31

187 singlet∆E (eV): 7.56Osc. strength : 5.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4390 109a -0.1988 2.17
94a -8.4390 110a -0.1113 9.2
97a -7.3316 115a 0.5769 2.26
97a -7.3316 118a 0.7717 16.46
97a -7.3316 119a 0.9054 3.66
97a -7.3316 122a 1.1383 1.97
97a -7.3316 123a 1.2047 1.31
98a -7.2537 118a 0.7717 9.81
98a -7.2537 119a 0.9054 3.35
98a -7.2537 123a 1.2047 1.9

188 singlet∆E (eV): 7.56Osc. strength : 9.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4390 109a -0.1988 11.06
94a -8.4390 110a -0.1113 26.98
95a -8.3554 110a -0.1113 2.22
97a -7.3316 118a 0.7717 2.3
100a -6.7107 121a 1.0681 3.2
100a -6.7107 123a 1.2047 3.34
100a -6.7107 125a 1.2855 18.33
100a -6.7107 126a 1.5176 2.25
100a -6.7107 127a 1.5926 4.99
101a -6.6901 125a 1.2855 2.77

189 singlet∆E (eV): 7.56Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4390 109a -0.1988 7.1
94a -8.4390 110a -0.1113 22.18
95a -8.3554 110a -0.1113 1.51
97a -7.3316 121a 1.0681 1.05
99a -7.1233 120a 0.9365 1.98
99a -7.1233 121a 1.0681 3.6
100a -6.7107 121a 1.0681 3.27
100a -6.7107 123a 1.2047 3.09
100a -6.7107 124a 1.2458 1.03
100a -6.7107 125a 1.2855 19.12

190 singlet∆E (eV): 7.59Osc. strength : 3.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4390 112a 0.1502 1.1
95a -8.3554 112a 0.1502 7.86
97a -7.3316 121a 1.0681 4.79
97a -7.3316 122a 1.1383 2.86
98a -7.2537 115a 0.5769 1.06
98a -7.2537 121a 1.0681 2.25
98a -7.2537 122a 1.1383 1.06
99a -7.1233 120a 0.9365 2.93
99a -7.1233 121a 1.0681 1.09
99a -7.1233 123a 1.2047 2.46

191 singlet∆E (eV): 7.60Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.1968 105a -1.0907 1.94
92a -9.1968 106a -0.8968 1.45
94a -8.4390 110a -0.1113 2.4
94a -8.4390 112a 0.1502 4.05
95a -8.3554 111a 0.0894 2.44
95a -8.3554 112a 0.1502 36.77
97a -7.3316 119a 0.9054 2.2
97a -7.3316 121a 1.0681 2.13
98a -7.2537 120a 0.9365 1.66
99a -7.1233 120a 0.9365 4.18

192 singlet∆E (eV): 7.60Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.1968 106a -0.8968 1.5
94a -8.4390 112a 0.1502 1.03
95a -8.3554 112a 0.1502 9.97
97a -7.3316 119a 0.9054 1.52
97a -7.3316 120a 0.9365 2.35
97a -7.3316 121a 1.0681 2.13
97a -7.3316 122a 1.1383 1.34
98a -7.2537 119a 0.9054 2.16
98a -7.2537 121a 1.0681 16.22
99a -7.1233 119a 0.9054 5.24

193 singlet∆E (eV): 7.62Osc. strength : 5.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3554 111a 0.0894 1.01
95a -8.3554 112a 0.1502 4.81
97a -7.3316 117a 0.7106 2.65
97a -7.3316 119a 0.9054 2.45
97a -7.3316 121a 1.0681 7.67
98a -7.2537 119a 0.9054 3.08
98a -7.2537 120a 0.9365 4.22
98a -7.2537 121a 1.0681 2.37
98a -7.2537 122a 1.1383 1.32
98a -7.2537 125a 1.2855 1.22

194 singlet∆E (eV): 7.62Osc. strength : 5.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 119a 0.9054 1.36
97a -7.3316 121a 1.0681 5.95
98a -7.2537 120a 0.9365 3.27
99a -7.1233 120a 0.9365 1.08
99a -7.1233 122a 1.1383 4.7
99a -7.1233 124a 1.2458 1.19
100a -6.7107 122a 1.1383 1.59
100a -6.7107 124a 1.2458 2.03
100a -6.7107 125a 1.2855 4.75
100a -6.7107 126a 1.5176 4.98

195 singlet∆E (eV): 7.63Osc. strength : 9.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 121a 1.0681 1.24
98a -7.2537 121a 1.0681 4.3
100a -6.7107 122a 1.1383 4.27
100a -6.7107 123a 1.2047 1.32
100a -6.7107 124a 1.2458 6.07
100a -6.7107 125a 1.2855 4.05
100a -6.7107 126a 1.5176 16.87
100a -6.7107 127a 1.5926 4.46
100a -6.7107 130a 2.0027 1.42
100a -6.7107 134a 2.2216 1.01

196 singlet∆E (eV): 7.64Osc. strength : 4.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.2293 106a -0.8968 1.04
92a -9.1968 106a -0.8968 1.98
95a -8.3554 112a 0.1502 1.42
97a -7.3316 120a 0.9365 3.51
97a -7.3316 121a 1.0681 4.13
98a -7.2537 119a 0.9054 6.88
98a -7.2537 121a 1.0681 2.19
98a -7.2537 123a 1.2047 1.37
99a -7.1233 118a 0.7717 2.32
99a -7.1233 119a 0.9054 17.5

197 singlet∆E (eV): 7.66Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.2293 106a -0.8968 3.12
92a -9.1968 106a -0.8968 7.46
93a -8.5314 109a -0.1988 28
93a -8.5314 110a -0.1113 45.89
104a -6.1140 133a 2.1773 1.02

198 singlet∆E (eV): 7.66Osc. strength : 8.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5314 110a -0.1113 1.19
98a -7.2537 119a 0.9054 1.27
98a -7.2537 121a 1.0681 7.89
98a -7.2537 122a 1.1383 1.56
98a -7.2537 123a 1.2047 1.22
99a -7.1233 119a 0.9054 3.5
99a -7.1233 121a 1.0681 3.24
99a -7.1233 123a 1.2047 2.13
99a -7.1233 125a 1.2855 3.44
100a -6.7107 127a 1.5926 3.75

199 singlet∆E (eV): 7.68Osc. strength : 1.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.2293 106a -0.8968 2.43
92a -9.1968 106a -0.8968 2.46
96a -8.2983 111a 0.0894 6.82
96a -8.2983 112a 0.1502 4.37
98a -7.2537 122a 1.1383 1.13
98a -7.2537 123a 1.2047 1.66
99a -7.1233 122a 1.1383 1.92
99a -7.1233 123a 1.2047 5.23
99a -7.1233 125a 1.2855 1.29
100a -6.7107 120a 0.9365 1.43

200 singlet∆E (eV): 7.68Osc. strength : 4.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3316 121a 1.0681 1.08
97a -7.3316 122a 1.1383 2.92
98a -7.2537 119a 0.9054 3.03
98a -7.2537 120a 0.9365 2.33
98a -7.2537 121a 1.0681 2.52
98a -7.2537 123a 1.2047 2.21
99a -7.1233 120a 0.9365 1.6
99a -7.1233 122a 1.1383 18.14
99a -7.1233 123a 1.2047 3.83
100a -6.7107 126a 1.5176 1.75

Final results

Total Energy -1968.64231146 Eh
Final Single Point Energy -1968.55423041
CPCM Dielectric -0.07498677 Eh
Nuclear Repulsion 2898.06748018 Eh

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