GENERAL INFO

Title: /Principal_dataset/3d 3d-f_water__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328839
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H14N6O3S2
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 1.665127
S2 C20 1.664949
O3 C11 1.366609
O3 H40 0.965106
N4 H30 1.022781
N4 H29 1.007663
N4 C23 1.326364
N5 C17 1.331847
N5 H32 1.008518
N5 H31 1.017448
O6 C26 1.244021
O7 C16 1.242880
C8 C15 1.511807
C8 H35 1.094459
C8 C25 1.506915
C8 C12 1.521750
C9 H36 1.085343
C9 C11 1.386267
C9 C10 1.388211
C10 H37 1.083877
C10 C12 1.387918
C11 C13 1.389989
C12 C14 1.393478
C13 H38 1.084155
C13 C14 1.382866
C14 H39 1.084966
C15 C16 1.411140
C15 C17 1.386255
C16 N18 1.393160
C17 N19 1.369939
N18 H34 1.011701
N18 C20 1.343843
N19 H28 1.011811
N19 C20 1.351676
N21 H27 1.012377
N21 C23 1.372029
N21 C22 1.351341
C22 N24 1.345369
C23 C25 1.385226
N24 C26 1.391833
N24 H33 1.011791
C25 C26 1.411932

Solvation input

CPCM Dielectric -0.08166086Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1929.39111874 Eh
Nuclear Repulsion 2659.36839641 Eh
Electronic Energy -4588.75951515 Eh
One Electron Energy -7931.69026089 Eh
Two Electron Energy 3342.93074574 Eh
Potential Energy -3851.60469739 Eh
Kinetic Energy 1922.21357865 Eh
Virial Ratio 2.00373400

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.85337 2.32630 -0.52707
y 7.03245 -7.19339 -0.16095
z 5.83482 -5.83308 0.00174
μ [Debye] 1.40078

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 -70.904822 0.00 0 0.0000
1 singlet -70.753194 4.13 33278 300.499 1.53E-03 -1.22E-01 8.00E-05 1.09E-02 1.23E-01
2 singlet -70.753044 4.13 33311 300.201 1.85E-04 -1.69E-02 -3.72E-02 -1.26E-02 4.27E-02
3 singlet -70.748389 4.26 34333 291.268 4.58E-01 2.05 4.06E-01 1.63E-01 2.09
4 singlet -70.738734 4.52 36452 274.336 1.86E-02 3.02E-01 -2.09E-01 -1.82E-01 4.10E-01
5 singlet -70.736496 4.58 36943 270.689 4.49E-02 5.98E-02 5.11E-01 3.68E-01 6.33E-01
6 singlet -70.735515 4.61 37158 269.120 1.12E-01 -2.71E-01 6.19E-01 7.34E-01 9.98E-01
7 singlet -70.730819 4.73 38189 261.858 5.28E-02 -6.56E-01 -1.39E-01 -7.87E-02 6.75E-01
8 singlet -70.729496 4.77 38480 259.881 1.03E-01 3.06E-02 7.66E-01 -5.48E-01 9.42E-01
9 singlet -70.727262 4.83 38970 256.611 4.41E-02 -5.82E-01 -7.18E-02 -1.68E-01 6.10E-01
10 singlet -70.723768 4.93 39737 251.660 1.77E-01 -2.55E-01 8.70E-01 8.06E-01 1.21
11 singlet -70.723117 4.94 39879 250.758 5.03E-02 4.93E-01 2.15E-01 -3.55E-01 6.44E-01
12 singlet -70.720247 5.02 40509 246.859 5.34E-02 -5.81E-01 1.51E-01 -2.70E-01 6.58E-01
13 singlet -70.719562 5.04 40660 245.946 6.59E-02 -6.46E-01 -3.13E-01 -1.32E-01 7.30E-01
14 singlet -70.717483 5.10 41116 243.216 3.70E-02 -5.23E-01 -1.29E-01 -7.61E-02 5.44E-01
15 singlet -70.716694 5.12 41289 242.197 5.61E-02 6.32E-01 2.15E-01 -3.86E-02 6.69E-01
16 singlet -70.716311 5.13 41373 241.704 3.05E-02 -4.90E-01 -3.04E-02 3.46E-02 4.92E-01
17 singlet -70.715319 5.16 41591 240.439 6.63E-03 -1.75E-01 1.21E-01 -8.38E-02 2.29E-01
18 singlet -70.715052 5.16 41650 240.101 2.08E-02 -3.88E-01 -8.05E-02 -8.66E-02 4.06E-01
19 singlet -70.712187 5.24 42278 236.529 4.94E-03 -1.94E-01 -6.32E-03 -2.05E-02 1.96E-01
20 singlet -70.710846 5.28 42573 234.895 8.70E-03 -2.26E-01 -4.42E-02 1.19E-01 2.59E-01
21 singlet -70.710219 5.30 42710 234.138 3.13E-03 -5.25E-02 -1.43E-01 -2.90E-02 1.55E-01
22 singlet -70.707435 5.37 43321 230.835 3.05E-01 -1.42 -5.12E-01 -1.50E-01 1.52
23 singlet -70.707103 5.38 43394 230.448 3.74E-02 -1.75E-02 4.28E-01 3.16E-01 5.33E-01
24 singlet -70.706689 5.39 43485 229.967 3.05E-03 9.55E-02 2.40E-02 1.15E-01 1.52E-01
25 singlet -70.703510 5.48 44183 226.334 6.79E-03 -1.62E-01 1.55E-01 4.47E-03 2.25E-01
26 singlet -70.702309 5.51 44446 224.993 1.00E-01 -3.39E-01 4.26E-01 6.66E-01 8.61E-01
27 singlet -70.699741 5.58 45010 222.176 4.86E-03 -9.01E-02 -2.33E-02 -1.64E-01 1.88E-01
28 singlet -70.698794 5.61 45218 221.154 4.79E-03 1.75E-01 3.91E-02 -4.89E-02 1.86E-01
29 singlet -70.698253 5.62 45336 220.575 3.37E-02 -4.73E-01 -7.97E-02 -1.19E-01 4.94E-01
30 singlet -70.697857 5.63 45423 220.153 2.05E-02 -1.61E-02 -3.57E-01 1.44E-01 3.85E-01
31 singlet -70.697428 5.64 45518 219.698 4.98E-02 -7.64E-02 3.83E-01 -4.55E-01 6.00E-01
32 singlet -70.697042 5.65 45602 219.289 4.57E-02 7.66E-02 4.69E-01 -3.22E-01 5.74E-01
33 singlet -70.696052 5.68 45820 218.250 5.80E-03 -5.67E-02 -4.10E-02 1.91E-01 2.04E-01
34 singlet -70.694865 5.71 46080 217.015 1.39E-02 -4.10E-02 -2.19E-01 -2.23E-01 3.16E-01
35 singlet -70.693733 5.74 46329 215.851 4.10E-02 7.30E-02 -4.55E-01 -2.81E-01 5.40E-01
36 singlet -70.692604 5.77 46576 214.704 4.35E-03 1.47E-01 -1.08E-02 -9.43E-02 1.75E-01
37 singlet -70.692177 5.79 46670 214.272 1.16E-02 -6.35E-02 1.72E-01 -2.19E-01 2.86E-01
38 singlet -70.692004 5.79 46708 214.098 2.58E-02 -6.71E-02 4.16E-01 6.68E-02 4.27E-01
39 singlet -70.691288 5.81 46865 213.380 1.99E-02 -3.72E-01 -1.62E-02 3.56E-02 3.74E-01
40 singlet -70.690113 5.84 47123 212.213 3.01E-02 -3.66E-01 -2.74E-01 2.28E-02 4.58E-01
41 singlet -70.690028 5.84 47142 212.129 4.60E-03 3.39E-02 -1.61E-01 -7.03E-02 1.79E-01
42 singlet -70.689230 5.87 47317 211.343 5.35E-03 1.37E-01 1.05E-01 8.55E-02 1.92E-01
43 singlet -70.688140 5.90 47556 210.280 2.29E-02 -1.32E-01 3.75E-01 1.30E-02 3.98E-01
44 singlet -70.686559 5.94 47903 208.757 6.41E-02 -1.36E-01 5.09E-01 -4.03E-01 6.64E-01
45 singlet -70.686483 5.94 47920 208.684 7.19E-02 2.20E-02 -5.68E-01 4.12E-01 7.02E-01
46 singlet -70.685923 5.96 48043 208.151 2.21E-03 -2.79E-02 -6.56E-02 1.00E-01 1.23E-01
47 singlet -70.685499 5.97 48136 207.748 2.70E-02 1.67E-01 -1.68E-01 3.58E-01 4.29E-01
48 singlet -70.685142 5.98 48214 207.411 8.63E-04 2.41E-02 -5.87E-02 -4.31E-02 7.67E-02
49 singlet -70.684867 5.99 48274 207.151 8.31E-03 -1.15E-01 1.77E-01 -1.08E-01 2.38E-01
50 singlet -70.684605 5.99 48332 206.905 1.00E-02 1.11E-01 -1.82E-01 -1.50E-01 2.61E-01
51 singlet -70.683801 6.01 48508 206.152 5.61E-02 1.99E-01 -4.46E-01 3.76E-01 6.17E-01
52 singlet -70.682082 6.06 48886 204.561 2.53E-03 -4.10E-03 1.30E-01 -1.21E-02 1.30E-01
53 singlet -70.680690 6.10 49191 203.291 1.35E-02 4.80E-02 -2.78E-02 2.95E-01 3.00E-01
54 singlet -70.680192 6.11 49300 202.840 2.55E-02 -9.21E-02 3.51E-01 1.96E-01 4.12E-01
55 singlet -70.679640 6.13 49422 202.343 2.25E-02 -6.62E-02 3.59E-01 -1.29E-01 3.87E-01
56 singlet -70.678127 6.17 49754 200.992 2.03E-02 -1.99E-01 9.74E-02 2.92E-01 3.67E-01
57 singlet -70.677754 6.18 49835 200.662 8.69E-03 -1.21E-01 1.98E-01 5.67E-02 2.39E-01
58 singlet -70.677180 6.19 49961 200.156 3.83E-03 -1.89E-02 -1.34E-01 8.35E-02 1.59E-01
59 singlet -70.676333 6.22 50147 199.414 5.13E-03 -8.28E-02 -1.26E-01 1.03E-01 1.83E-01
60 singlet -70.676105 6.22 50197 199.215 4.53E-03 1.10E-01 -1.31E-01 -9.42E-03 1.72E-01
61 singlet -70.675765 6.23 50272 198.919 8.73E-03 1.05E-01 -1.24E-01 1.74E-01 2.39E-01
62 singlet -70.675600 6.24 50308 198.776 7.17E-03 -9.08E-02 -1.85E-01 6.58E-02 2.16E-01
63 singlet -70.675275 6.25 50380 198.495 9.35E-03 -2.31E-01 -7.86E-02 3.55E-02 2.47E-01
64 singlet -70.674735 6.26 50498 198.029 4.95E-03 9.06E-02 8.73E-02 1.28E-01 1.79E-01
65 singlet -70.674394 6.27 50573 197.736 2.12E-02 1.74E-01 -2.77E-01 -1.75E-01 3.71E-01
66 singlet -70.673881 6.28 50686 197.297 7.73E-03 2.03E-01 8.58E-02 3.84E-02 2.24E-01
67 singlet -70.673473 6.30 50775 196.949 3.87E-03 -1.28E-03 -6.19E-02 1.45E-01 1.58E-01
68 singlet -70.673068 6.31 50864 196.605 1.73E-02 -1.21E-01 -1.62E-01 -2.66E-01 3.34E-01
69 singlet -70.672408 6.32 51009 196.046 1.27E-02 -1.87E-01 2.10E-01 4.89E-02 2.86E-01
70 singlet -70.672170 6.33 51061 195.846 3.71E-02 6.48E-02 -4.64E-01 -1.37E-01 4.89E-01
71 singlet -70.672078 6.33 51081 195.769 8.65E-03 -1.26E-01 1.82E-01 -8.10E-02 2.36E-01
72 singlet -70.671721 6.34 51160 195.469 1.70E-02 -7.52E-02 1.98E-01 2.53E-01 3.31E-01
73 singlet -70.670286 6.38 51475 194.272 2.58E-03 5.68E-02 -9.15E-03 1.15E-01 1.28E-01
74 singlet -70.669966 6.39 51545 194.008 9.80E-04 -5.53E-02 2.27E-02 -5.18E-02 7.91E-02
75 singlet -70.669549 6.40 51636 193.664 4.35E-03 -8.63E-02 -6.66E-02 -1.25E-01 1.66E-01
76 singlet -70.669125 6.41 51729 193.315 4.23E-03 2.95E-03 1.06E-01 1.24E-01 1.64E-01
77 singlet -70.668375 6.43 51894 192.703 1.00E-02 1.86E-01 1.28E-02 -1.69E-01 2.52E-01
78 singlet -70.667916 6.45 51995 192.329 6.05E-03 1.31E-01 8.92E-02 1.13E-01 1.95E-01
79 singlet -70.667759 6.45 52029 192.202 2.74E-04 -1.79E-02 3.30E-02 -1.80E-02 4.17E-02
80 singlet -70.667690 6.45 52044 192.146 3.66E-03 2.31E-02 -2.59E-02 -1.48E-01 1.52E-01
81 singlet -70.667281 6.46 52134 191.815 2.30E-03 -1.20E-01 9.07E-03 3.83E-03 1.20E-01
82 singlet -70.667022 6.47 52191 191.606 3.05E-03 -1.35E-01 -2.94E-02 6.21E-03 1.38E-01
83 singlet -70.666106 6.50 52392 190.871 2.60E-03 -1.08E-01 6.78E-02 -9.83E-03 1.27E-01
84 singlet -70.665343 6.52 52559 190.263 4.96E-04 -1.07E-02 -2.82E-02 4.68E-02 5.57E-02
85 singlet -70.664066 6.55 52840 189.253 2.54E-03 -1.15E-01 -3.07E-03 4.92E-02 1.25E-01
86 singlet -70.662534 6.59 53176 188.057 3.67E-02 4.15E-01 2.27E-01 5.49E-02 4.77E-01
87 singlet -70.661884 6.61 53319 187.554 3.60E-02 8.16E-02 4.64E-01 -2.79E-02 4.72E-01
88 singlet -70.660992 6.63 53514 186.868 9.12E-02 -6.45E-01 3.27E-01 -1.92E-01 7.49E-01
89 singlet -70.660313 6.65 53663 186.348 5.17E-03 8.80E-03 5.15E-03 -1.77E-01 1.78E-01
90 singlet -70.660012 6.66 53729 186.120 1.37E-02 -1.80E-01 1.78E-01 1.40E-01 2.90E-01
91 singlet -70.659576 6.67 53825 185.789 2.34E-02 1.58E-01 -3.43E-01 -6.81E-03 3.78E-01
92 singlet -70.659012 6.69 53949 185.362 1.29E-03 -2.29E-02 2.01E-02 -8.35E-02 8.89E-02
93 singlet -70.658355 6.71 54093 184.868 3.13E-02 2.05E-01 2.86E-01 -2.57E-01 4.36E-01
94 singlet -70.657853 6.72 54203 184.493 8.46E-02 -3.96E-01 -3.10E-01 5.10E-01 7.16E-01
95 singlet -70.657342 6.73 54315 184.112 1.69E-01 -8.52E-01 -4.96E-01 -2.31E-01 1.01
96 singlet -70.657238 6.74 54338 184.034 5.27E-02 -3.52E-01 3.92E-01 -2.03E-01 5.65E-01
97 singlet -70.657072 6.74 54375 183.911 9.71E-02 1.97E-01 5.50E-01 -4.95E-01 7.66E-01
98 singlet -70.656686 6.75 54459 183.625 7.80E-02 -2.94E-02 -5.07E-01 4.62E-01 6.86E-01
99 singlet -70.656268 6.76 54551 183.316 4.52E-01 -5.23E-01 1.34 -8.01E-01 1.65
100 singlet -70.655848 6.77 54643 183.007 1.04E-01 1.80E-01 6.97E-01 -3.33E-01 7.94E-01
101 singlet -70.655507 6.78 54718 182.756 1.79E-02 7.22E-02 1.88E-01 -2.59E-01 3.28E-01
102 singlet -70.655137 6.79 54799 182.486 2.17E-02 -3.36E-01 -8.59E-02 9.93E-02 3.61E-01
103 singlet -70.654733 6.81 54888 182.191 1.96E-01 5.92E-01 8.14E-01 -4.03E-01 1.08
104 singlet -70.654512 6.81 54936 182.030 7.89E-02 5.68E-01 -2.95E-01 2.49E-01 6.87E-01
105 singlet -70.654095 6.82 55028 181.727 2.74E-02 -2.88E-01 -2.79E-01 5.38E-02 4.05E-01
106 singlet -70.654010 6.82 55047 181.666 1.58E-02 -2.10E-01 -1.73E-01 1.41E-01 3.07E-01
107 singlet -70.653081 6.85 55251 180.996 2.04E-03 3.28E-02 8.48E-02 -6.26E-02 1.10E-01
108 singlet -70.652821 6.86 55308 180.809 3.15E-02 -5.44E-02 3.96E-01 -1.67E-01 4.33E-01
109 singlet -70.652617 6.86 55353 180.662 7.37E-03 -1.66E-01 -1.05E-01 -7.06E-02 2.09E-01
110 singlet -70.652371 6.87 55406 180.487 2.18E-02 -1.68E-01 -8.95E-02 3.05E-01 3.60E-01
111 singlet -70.652276 6.87 55427 180.419 3.21E-02 -1.51E-01 -4.09E-01 -2.33E-02 4.37E-01
112 singlet -70.652026 6.88 55482 180.240 2.71E-02 -1.89E-01 3.51E-01 -3.30E-02 4.01E-01
113 singlet -70.651694 6.89 55555 180.003 1.24E-02 2.13E-01 1.04E-01 1.30E-01 2.71E-01
114 singlet -70.651371 6.90 55626 179.774 2.16E-02 5.37E-02 3.47E-01 -6.99E-02 3.58E-01
115 singlet -70.651139 6.90 55677 179.610 1.57E-02 -2.46E-01 2.56E-02 1.78E-01 3.05E-01
116 singlet -70.650197 6.93 55884 178.945 1.13E-01 4.95E-01 -6.04E-01 2.36E-01 8.16E-01
117 singlet -70.650179 6.93 55888 178.933 1.10E-01 1.82E-01 -6.26E-01 4.75E-01 8.07E-01
118 singlet -70.650039 6.93 55918 178.834 1.00E-02 -6.42E-02 -1.98E-01 -1.25E-01 2.43E-01
119 singlet -70.649866 6.94 55956 178.713 8.15E-02 -1.72E-01 6.23E-01 2.47E-01 6.92E-01
120 singlet -70.649659 6.94 56002 178.568 1.41E-01 -4.37E-01 6.69E-01 -4.38E-01 9.12E-01
121 singlet -70.649347 6.95 56070 178.350 7.92E-02 -2.31E-01 5.29E-01 -3.61E-01 6.82E-01
122 singlet -70.649085 6.96 56128 178.167 1.35E-02 1.36E-01 -1.22E-01 2.13E-01 2.81E-01
123 singlet -70.648734 6.97 56205 177.923 4.26E-02 -1.54E-01 4.53E-01 1.41E-01 4.99E-01
124 singlet -70.648141 6.98 56335 177.512 8.40E-02 1.47E-01 -3.53E-01 -5.86E-01 7.00E-01
125 singlet -70.647863 6.99 56396 177.320 6.04E-01 4.45E-01 -1.50 -1.02 1.87
126 singlet -70.647524 7.00 56470 177.087 2.43E-02 2.18E-02 1.29E-01 3.53E-01 3.76E-01
127 singlet -70.646809 7.02 56627 176.595 2.19E-02 -6.16E-02 2.03E-01 2.86E-01 3.56E-01
128 singlet -70.646326 7.03 56733 176.266 3.24E-02 -1.15E-01 4.18E-01 3.98E-03 4.33E-01
129 singlet -70.646074 7.04 56788 176.094 1.15E-03 -2.06E-02 -4.38E-03 7.90E-02 8.18E-02
130 singlet -70.645628 7.05 56886 175.791 7.60E-02 -1.13E-02 -6.13E-01 -2.52E-01 6.63E-01
131 singlet -70.644398 7.09 57156 174.961 1.98E-03 -1.06E-01 9.31E-03 -3.06E-03 1.07E-01
132 singlet -70.644101 7.09 57222 174.761 1.14E-02 -5.93E-02 -2.38E-01 -7.12E-02 2.56E-01
133 singlet -70.643769 7.10 57294 174.539 3.26E-02 -2.40E-01 -2.59E-01 -2.50E-01 4.33E-01
134 singlet -70.643525 7.11 57348 174.376 6.20E-03 5.65E-02 -5.42E-03 -1.80E-01 1.88E-01
135 singlet -70.642448 7.14 57584 173.660 1.47E-02 2.50E-01 1.01E-01 -1.05E-01 2.90E-01
136 singlet -70.641520 7.16 57788 173.048 1.23E-02 -6.89E-02 2.48E-01 5.83E-02 2.64E-01
137 singlet -70.640737 7.19 57960 172.535 2.69E-02 -3.86E-01 8.68E-03 5.71E-02 3.91E-01
138 singlet -70.640687 7.19 57971 172.503 1.04E-02 1.41E-01 9.26E-02 1.75E-01 2.43E-01
139 singlet -70.639984 7.21 58125 172.044 3.71E-02 -3.94E-01 -1.61E-01 -1.68E-01 4.58E-01
140 singlet -70.639810 7.21 58163 171.931 9.73E-04 -6.40E-02 -1.32E-02 -3.50E-02 7.42E-02
141 singlet -70.639608 7.22 58208 171.801 1.65E-02 3.00E-01 2.79E-02 -4.87E-02 3.05E-01
142 singlet -70.639203 7.23 58296 171.539 1.71E-02 -1.79E-01 1.29E-01 -2.18E-01 3.11E-01
143 singlet -70.638412 7.25 58470 171.029 2.58E-03 -6.30E-02 -8.13E-02 6.32E-02 1.20E-01
144 singlet -70.638048 7.26 58550 170.796 5.52E-02 -5.29E-01 -1.70E-01 -3.89E-02 5.57E-01
145 singlet -70.637781 7.27 58609 170.625 1.75E-03 -4.69E-02 -8.74E-02 -1.69E-03 9.91E-02
146 singlet -70.637484 7.27 58674 170.435 2.79E-02 2.61E-01 -2.72E-01 1.18E-01 3.96E-01
147 singlet -70.636847 7.29 58814 170.031 7.31E-03 -1.81E-01 1.62E-02 -8.71E-02 2.02E-01
148 singlet -70.636353 7.31 58922 169.718 8.16E-03 -1.83E-01 1.07E-01 2.24E-02 2.13E-01
149 singlet -70.636263 7.31 58942 169.661 4.35E-02 4.56E-01 1.81E-01 -3.69E-02 4.92E-01
150 singlet -70.636051 7.31 58988 169.527 3.70E-03 -2.11E-02 -1.36E-01 4.06E-02 1.43E-01
151 singlet -70.635610 7.33 59085 169.249 6.59E-03 -1.16E-01 1.17E-01 9.69E-02 1.91E-01
152 singlet -70.635381 7.33 59135 169.106 1.32E-02 -6.65E-02 6.40E-02 -2.55E-01 2.71E-01
153 singlet -70.635283 7.33 59157 169.044 8.82E-03 -6.39E-02 1.20E-01 -1.74E-01 2.21E-01
154 singlet -70.635011 7.34 59217 168.873 1.24E-02 -1.38E-01 1.56E-02 -2.23E-01 2.63E-01
155 singlet -70.634199 7.36 59395 168.367 1.24E-02 -1.74E-01 -4.96E-02 -1.89E-01 2.62E-01
156 singlet -70.634053 7.37 59427 168.276 1.65E-03 -5.44E-03 2.37E-02 9.26E-02 9.57E-02
157 singlet -70.633877 7.37 59465 168.167 1.28E-03 -5.34E-02 -4.07E-02 -5.07E-02 8.42E-02
158 singlet -70.633691 7.38 59506 168.051 4.83E-03 5.09E-02 -2.40E-02 -1.53E-01 1.63E-01
159 singlet -70.633228 7.39 59608 167.765 3.00E-03 -3.36E-02 5.33E-02 -1.12E-01 1.28E-01
160 singlet -70.632928 7.40 59674 167.580 3.43E-02 3.16E-01 2.52E-01 -1.60E-01 4.35E-01
161 singlet -70.632594 7.41 59747 167.374 3.12E-03 1.18E-01 1.16E-02 -5.44E-02 1.31E-01
162 singlet -70.632104 7.42 59854 167.074 8.69E-04 -2.03E-02 -2.70E-02 6.03E-02 6.91E-02
163 singlet -70.631809 7.43 59919 166.893 1.13E-02 -4.90E-02 2.33E-01 -7.21E-02 2.49E-01
164 singlet -70.631581 7.44 59969 166.754 1.30E-02 -1.36E-01 1.42E-01 -1.80E-01 2.67E-01
165 singlet -70.631366 7.44 60017 166.622 1.66E-03 -6.32E-02 1.30E-03 7.17E-02 9.56E-02
166 singlet -70.631301 7.44 60031 166.583 3.60E-03 8.40E-02 -6.97E-02 8.87E-02 1.40E-01
167 singlet -70.631178 7.45 60058 166.508 3.54E-03 -1.91E-02 -1.37E-01 1.15E-02 1.39E-01
168 singlet -70.630588 7.46 60187 166.150 1.55E-03 -3.08E-02 -7.47E-02 4.40E-02 9.20E-02
169 singlet -70.630365 7.47 60236 166.015 2.27E-03 -7.40E-02 7.91E-02 2.63E-02 1.11E-01
170 singlet -70.630283 7.47 60254 165.965 2.36E-03 2.97E-02 -7.58E-02 -7.92E-02 1.13E-01
171 singlet -70.629804 7.48 60359 165.676 2.15E-03 1.68E-02 -9.16E-02 5.52E-02 1.08E-01
172 singlet -70.629118 7.50 60510 165.264 7.56E-04 -5.56E-02 2.93E-02 -1.24E-02 6.41E-02
173 singlet -70.628817 7.51 60576 165.084 4.28E-03 -2.96E-02 1.25E-01 -8.15E-02 1.52E-01
174 singlet -70.628568 7.52 60631 164.935 4.42E-03 4.75E-02 1.28E-01 7.25E-02 1.55E-01
175 singlet -70.628308 7.52 60688 164.780 9.38E-03 -2.15E-01 -4.50E-02 5.08E-02 2.25E-01
176 singlet -70.628083 7.53 60737 164.646 2.97E-02 -2.23E-01 3.25E-01 7.13E-02 4.01E-01
177 singlet -70.627486 7.55 60868 164.292 1.18E-02 1.61E-01 -1.37E-01 1.38E-01 2.53E-01
178 singlet -70.627320 7.55 60904 164.193 3.49E-02 1.19E-01 4.12E-01 -6.95E-02 4.34E-01
179 singlet -70.626646 7.57 61052 163.796 1.54E-02 -2.67E-01 -6.50E-02 8.78E-02 2.88E-01
180 singlet -70.626401 7.58 61106 163.651 1.91E-02 -1.44E-01 2.84E-01 -3.74E-02 3.21E-01
181 singlet -70.626164 7.58 61158 163.512 2.47E-02 3.80E-02 3.48E-01 1.02E-01 3.65E-01
182 singlet -70.625925 7.59 61211 163.372 4.18E-03 -5.03E-02 -1.41E-01 -3.18E-03 1.50E-01
183 singlet -70.625304 7.61 61347 163.009 4.89E-02 4.49E-01 2.44E-01 3.07E-02 5.12E-01
184 singlet -70.624550 7.63 61512 162.571 2.97E-03 -1.31E-02 -1.18E-01 4.19E-02 1.26E-01
185 singlet -70.624148 7.64 61601 162.338 1.86E-03 -2.36E-02 9.50E-02 1.89E-02 9.97E-02
186 singlet -70.623714 7.65 61696 162.087 4.32E-03 1.67E-02 7.24E-02 1.32E-01 1.51E-01
187 singlet -70.623472 7.66 61749 161.948 1.49E-02 2.67E-01 4.99E-02 7.49E-02 2.82E-01
188 singlet -70.623170 7.66 61815 161.774 1.03E-03 -5.10E-02 -3.59E-02 -4.00E-02 7.41E-02
189 singlet -70.622928 7.67 61868 161.635 4.87E-03 -8.03E-03 9.57E-02 1.29E-01 1.60E-01
190 singlet -70.622657 7.68 61928 161.480 1.32E-02 -9.25E-02 -2.09E-01 1.34E-01 2.65E-01
191 singlet -70.622311 7.69 62004 161.282 4.34E-04 -1.29E-02 1.05E-02 -4.50E-02 4.80E-02
192 singlet -70.622044 7.69 62062 161.130 1.55E-03 -7.38E-02 -2.19E-02 4.78E-02 9.07E-02
193 singlet -70.621942 7.70 62085 161.072 8.17E-03 -1.94E-01 -5.26E-02 5.37E-02 2.08E-01
194 singlet -70.621862 7.70 62102 161.026 9.64E-04 6.83E-02 1.94E-02 8.14E-03 7.14E-02
195 singlet -70.621391 7.71 62206 160.759 8.37E-03 -1.90E-01 -3.00E-02 -8.36E-02 2.10E-01
196 singlet -70.621067 7.72 62277 160.575 1.41E-02 -1.82E-01 9.81E-02 -1.78E-01 2.73E-01
197 singlet -70.620601 7.73 62379 160.312 1.23E-02 1.90E-01 9.76E-02 -1.39E-01 2.55E-01
198 singlet -70.620223 7.74 62462 160.099 1.75E-02 -2.71E-01 -1.29E-01 -4.61E-02 3.04E-01
199 singlet -70.619291 7.77 62667 159.576 3.87E-03 1.21E-01 5.31E-02 -5.26E-02 1.42E-01
200 singlet -70.618738 7.78 62788 159.268 1.43E-03 -3.51E-02 -7.78E-02 1.45E-02 8.66E-02

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.13Osc. strength : 1.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7150 102a -0.8841 30.44
96a -6.7150 103a -0.6960 1.66
97a -6.6936 101a -1.0957 55.8
97a -6.6936 102a -0.8841 6.59
98a -6.6345 102a -0.8841 1.19
99a -6.3147 101a -1.0957 1.17

2 singlet∆E (eV): 4.13Osc. strength : 1.85E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7150 101a -1.0957 54.7
96a -6.7150 102a -0.8841 5.07
97a -6.6936 102a -0.8841 32.86
97a -6.6936 103a -0.6960 1.69
98a -6.6345 101a -1.0957 1.77
99a -6.3147 101a -1.0957 1.02

3 singlet∆E (eV): 4.26Osc. strength : 4.58E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.3147 101a -1.0957 1.25
100a -6.0989 101a -1.0957 94.83

4 singlet∆E (eV): 4.52Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.3147 101a -1.0957 9.92
100a -6.0989 102a -0.8841 38.48
100a -6.0989 103a -0.6960 46.54

5 singlet∆E (eV): 4.58Osc. strength : 4.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.3147 101a -1.0957 76.07
100a -6.0989 101a -1.0957 1.02
100a -6.0989 103a -0.6960 17.72

6 singlet∆E (eV): 4.61Osc. strength : 1.12E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.3147 101a -1.0957 8.49
100a -6.0989 102a -0.8841 57.26
100a -6.0989 103a -0.6960 29.06

7 singlet∆E (eV): 4.73Osc. strength : 5.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.3147 102a -0.8841 56.48
99a -6.3147 103a -0.6960 34.86
100a -6.0989 104a -0.5213 4.08

8 singlet∆E (eV): 4.77Osc. strength : 1.03E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 101a -1.0957 1.57
90a -8.3869 102a -0.8841 1.34
93a -7.4042 103a -0.6960 1.65
98a -6.6345 103a -0.6960 1.05
99a -6.3147 103a -0.6960 7.96
100a -6.0989 104a -0.5213 80.7

9 singlet∆E (eV): 4.83Osc. strength : 4.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.3147 102a -0.8841 38.03
99a -6.3147 103a -0.6960 49.98
99a -6.3147 104a -0.5213 1.98
100a -6.0989 104a -0.5213 4.94

10 singlet∆E (eV): 4.93Osc. strength : 1.77E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4042 101a -1.0957 1.18
96a -6.7150 101a -1.0957 1.92
98a -6.6345 101a -1.0957 80.78
99a -6.3147 104a -0.5213 7.43

11 singlet∆E (eV): 4.94Osc. strength : 5.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -6.6345 101a -1.0957 8.78
98a -6.6345 103a -0.6960 4.02
98a -6.6345 104a -0.5213 1.31
99a -6.3147 103a -0.6960 1.29
99a -6.3147 104a -0.5213 70.11
100a -6.0989 105a -0.2388 2.62

12 singlet∆E (eV): 5.02Osc. strength : 5.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1473 104a -0.5213 1.97
97a -6.6936 103a -0.6960 1.15
98a -6.6345 102a -0.8841 32.15
98a -6.6345 103a -0.6960 46.53
98a -6.6345 104a -0.5213 1.05
99a -6.3147 104a -0.5213 4.94
100a -6.0989 105a -0.2388 5.07

13 singlet∆E (eV): 5.04Osc. strength : 6.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3489 107a 0.0875 1.89
96a -6.7150 103a -0.6960 4.03
97a -6.6936 104a -0.5213 1.04
98a -6.6345 102a -0.8841 7.59
98a -6.6345 104a -0.5213 1.26
99a -6.3147 104a -0.5213 2.44
99a -6.3147 105a -0.2388 11.11
100a -6.0989 105a -0.2388 60.86

14 singlet∆E (eV): 5.10Osc. strength : 3.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7150 102a -0.8841 2.81
96a -6.7150 103a -0.6960 27.09
96a -6.7150 104a -0.5213 12.84
97a -6.6936 102a -0.8841 1.54
97a -6.6936 103a -0.6960 28.4
98a -6.6345 102a -0.8841 14.13
98a -6.6345 103a -0.6960 1.24
98a -6.6345 104a -0.5213 2.97
99a -6.3147 104a -0.5213 1.27
99a -6.3147 105a -0.2388 1.03

15 singlet∆E (eV): 5.12Osc. strength : 5.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7150 102a -0.8841 1.05
96a -6.7150 104a -0.5213 5.89
97a -6.6936 102a -0.8841 2.87
97a -6.6936 103a -0.6960 16.96
97a -6.6936 104a -0.5213 9.35
98a -6.6345 102a -0.8841 26.16
98a -6.6345 103a -0.6960 26.7
100a -6.0989 105a -0.2388 2.05
100a -6.0989 106a -0.1378 1.22

16 singlet∆E (eV): 5.13Osc. strength : 3.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7150 102a -0.8841 1.21
96a -6.7150 103a -0.6960 27.22
97a -6.6936 102a -0.8841 1.06
97a -6.6936 103a -0.6960 9.85
97a -6.6936 104a -0.5213 20.76
98a -6.6345 102a -0.8841 6.78
98a -6.6345 103a -0.6960 7.76
98a -6.6345 104a -0.5213 4.85
99a -6.3147 105a -0.2388 2.59
100a -6.0989 105a -0.2388 11.91

17 singlet∆E (eV): 5.16Osc. strength : 6.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4042 107a 0.0875 1.14
94a -7.3489 107a 0.0875 2.81
96a -6.7150 103a -0.6960 6.48
97a -6.6936 104a -0.5213 3.54
98a -6.6345 102a -0.8841 2.46
98a -6.6345 104a -0.5213 6.43
99a -6.3147 105a -0.2388 49.53
100a -6.0989 105a -0.2388 11.22
100a -6.0989 106a -0.1378 4.87

18 singlet∆E (eV): 5.16Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -6.6345 102a -0.8841 1.13
98a -6.6345 108a 0.1166 2.88
99a -6.3147 105a -0.2388 3.8
99a -6.3147 106a -0.1378 1.28
100a -6.0989 106a -0.1378 83.69

19 singlet∆E (eV): 5.24Osc. strength : 4.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1473 103a -0.6960 3.52
96a -6.7150 104a -0.5213 2.34
98a -6.6345 103a -0.6960 2.56
98a -6.6345 104a -0.5213 66.54
98a -6.6345 105a -0.2388 1.74
99a -6.3147 104a -0.5213 4.6
99a -6.3147 105a -0.2388 8.6

20 singlet∆E (eV): 5.28Osc. strength : 8.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7150 101a -1.0957 13.15
96a -6.7150 102a -0.8841 11.04
97a -6.6936 101a -1.0957 28.57
97a -6.6936 102a -0.8841 40.12
97a -6.6936 103a -0.6960 1.79
97a -6.6936 104a -0.5213 1.63

21 singlet∆E (eV): 5.30Osc. strength : 3.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7150 101a -1.0957 26.61
96a -6.7150 102a -0.8841 45.36
96a -6.7150 103a -0.6960 1.18
97a -6.6936 101a -1.0957 12.15
97a -6.6936 102a -0.8841 12.04

22 singlet∆E (eV): 5.37Osc. strength : 3.05E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4042 102a -0.8841 4.57
94a -7.3489 102a -0.8841 2.15
95a -7.1473 101a -1.0957 81.83
95a -7.1473 102a -0.8841 1.56

23 singlet∆E (eV): 5.38Osc. strength : 3.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -6.6345 106a -0.1378 11.79
98a -6.6345 109a 0.2347 1.14
99a -6.3147 106a -0.1378 26.9
99a -6.3147 107a 0.0875 1.01
99a -6.3147 108a 0.1166 1.46
100a -6.0989 107a 0.0875 10.64
100a -6.0989 108a 0.1166 39.62
100a -6.0989 109a 0.2347 1.66

24 singlet∆E (eV): 5.39Osc. strength : 3.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.3147 106a -0.1378 1.39
99a -6.3147 107a 0.0875 2.05
100a -6.0989 107a 0.0875 79.2
100a -6.0989 108a 0.1166 11.59

25 singlet∆E (eV): 5.48Osc. strength : 6.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -6.6345 106a -0.1378 6.9
98a -6.6345 109a 0.2347 1.06
99a -6.3147 106a -0.1378 38.15
99a -6.3147 109a 0.2347 19.68
100a -6.0989 108a 0.1166 19.04
100a -6.0989 109a 0.2347 5.62

26 singlet∆E (eV): 5.51Osc. strength : 1.00E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4042 101a -1.0957 25.67
94a -7.3489 101a -1.0957 23.9
94a -7.3489 102a -0.8841 1.85
95a -7.1473 102a -0.8841 36.64
97a -6.6936 104a -0.5213 1
99a -6.3147 109a 0.2347 1.26

27 singlet∆E (eV): 5.58Osc. strength : 4.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7150 103a -0.6960 14.91
96a -6.7150 104a -0.5213 8.73
97a -6.6936 103a -0.6960 28
97a -6.6936 104a -0.5213 41.19
98a -6.6345 104a -0.5213 1.25

28 singlet∆E (eV): 5.61Osc. strength : 4.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4042 101a -1.0957 1.38
93a -7.4042 105a -0.2388 1.76
94a -7.3489 101a -1.0957 8.22
94a -7.3489 105a -0.2388 1.41
95a -7.1473 102a -0.8841 2.74
95a -7.1473 103a -0.6960 1.74
98a -6.6345 104a -0.5213 1.59
98a -6.6345 105a -0.2388 66.69
99a -6.3147 105a -0.2388 4.94
99a -6.3147 107a 0.0875 2.32

29 singlet∆E (eV): 5.62Osc. strength : 3.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4042 101a -1.0957 15.61
93a -7.4042 102a -0.8841 1.72
94a -7.3489 101a -1.0957 49.19
95a -7.1473 101a -1.0957 3.03
95a -7.1473 102a -0.8841 6.31
96a -6.7150 108a 0.1166 1.36
97a -6.6936 106a -0.1378 1.57
98a -6.6345 105a -0.2388 10.98
99a -6.3147 107a 0.0875 1.81

30 singlet∆E (eV): 5.63Osc. strength : 2.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3489 101a -1.0957 2.85
96a -6.7150 103a -0.6960 6.32
96a -6.7150 104a -0.5213 35.48
96a -6.7150 106a -0.1378 11.38
96a -6.7150 108a 0.1166 10.61
97a -6.6936 103a -0.6960 4.42
97a -6.6936 104a -0.5213 6.52
97a -6.6936 106a -0.1378 8.44
97a -6.6936 108a 0.1166 2.04
99a -6.3147 108a 0.1166 1.64

31 singlet∆E (eV): 5.64Osc. strength : 4.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7150 103a -0.6960 1.57
96a -6.7150 104a -0.5213 1.9
96a -6.7150 106a -0.1378 9.57
96a -6.7150 107a 0.0875 1.1
96a -6.7150 108a 0.1166 6.9
96a -6.7150 109a 0.2347 1.35
97a -6.6936 104a -0.5213 3
97a -6.6936 106a -0.1378 37.4
97a -6.6936 107a 0.0875 3.45
97a -6.6936 108a 0.1166 16.81

32 singlet∆E (eV): 5.65Osc. strength : 4.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7150 103a -0.6960 4.71
96a -6.7150 104a -0.5213 26.01
96a -6.7150 106a -0.1378 24.54
96a -6.7150 108a 0.1166 9.03
96a -6.7150 112a 0.6714 1.4
97a -6.6936 103a -0.6960 2.87
97a -6.6936 104a -0.5213 5.04
97a -6.6936 106a -0.1378 1.8
97a -6.6936 108a 0.1166 9.66
99a -6.3147 106a -0.1378 1.14

33 singlet∆E (eV): 5.68Osc. strength : 5.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4042 101a -1.0957 33.5
94a -7.3489 102a -0.8841 1.2
95a -7.1473 102a -0.8841 28.17
95a -7.1473 103a -0.6960 25.07
98a -6.6345 104a -0.5213 1.92
98a -6.6345 105a -0.2388 1.53

34 singlet∆E (eV): 5.71Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7150 106a -0.1378 1.02
96a -6.7150 108a 0.1166 2.82
97a -6.6936 106a -0.1378 3.48
98a -6.6345 105a -0.2388 1.28
98a -6.6345 106a -0.1378 2.15
99a -6.3147 106a -0.1378 19.9
99a -6.3147 107a 0.0875 6.28
99a -6.3147 109a 0.2347 18.07
99a -6.3147 112a 0.6714 1.14
99a -6.3147 113a 0.7670 1.1

35 singlet∆E (eV): 5.74Osc. strength : 4.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4042 101a -1.0957 12.11
93a -7.4042 104a -0.5213 2.12
94a -7.3489 101a -1.0957 1.85
95a -7.1473 102a -0.8841 13.96
95a -7.1473 103a -0.6960 46.09
98a -6.6345 104a -0.5213 1.65
99a -6.3147 107a 0.0875 9.49
100a -6.0989 109a 0.2347 1.46

36 singlet∆E (eV): 5.77Osc. strength : 4.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1473 103a -0.6960 1.06
98a -6.6345 106a -0.1378 5.42
99a -6.3147 107a 0.0875 5.9
99a -6.3147 109a 0.2347 20.43
100a -6.0989 106a -0.1378 1.1
100a -6.0989 107a 0.0875 3.06
100a -6.0989 108a 0.1166 5.23
100a -6.0989 109a 0.2347 19.64
100a -6.0989 110a 0.4321 26.44

37 singlet∆E (eV): 5.79Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4042 102a -0.8841 3.82
94a -7.3489 102a -0.8841 3.03
95a -7.1473 106a -0.1378 5.16
96a -6.7150 106a -0.1378 1.1
97a -6.6936 108a 0.1166 1.11
98a -6.6345 108a 0.1166 8.4
99a -6.3147 108a 0.1166 26.46
99a -6.3147 109a 0.2347 3.1
100a -6.0989 106a -0.1378 1.21
100a -6.0989 110a 0.4321 29.13

38 singlet∆E (eV): 5.79Osc. strength : 2.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4042 101a -1.0957 2.59
93a -7.4042 105a -0.2388 1.88
94a -7.3489 104a -0.5213 1.36
94a -7.3489 105a -0.2388 1.35
95a -7.1473 102a -0.8841 1.62
95a -7.1473 103a -0.6960 6.82
95a -7.1473 104a -0.5213 1.6
98a -6.6345 105a -0.2388 3.2
98a -6.6345 107a 0.0875 3.17
99a -6.3147 107a 0.0875 48.35

39 singlet∆E (eV): 5.81Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4042 102a -0.8841 5.65
93a -7.4042 103a -0.6960 3.02
94a -7.3489 101a -1.0957 3.49
94a -7.3489 102a -0.8841 60.6
94a -7.3489 103a -0.6960 3.05
95a -7.1473 101a -1.0957 3.54
95a -7.1473 104a -0.5213 2.87
98a -6.6345 106a -0.1378 1.53
99a -6.3147 108a 0.1166 7.83

40 singlet∆E (eV): 5.84Osc. strength : 3.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4042 102a -0.8841 18.54
94a -7.3489 103a -0.6960 1.6
96a -6.7150 106a -0.1378 2.14
98a -6.6345 106a -0.1378 22.94
98a -6.6345 107a 0.0875 3.23
98a -6.6345 108a 0.1166 1.55
99a -6.3147 106a -0.1378 1.01
99a -6.3147 108a 0.1166 5.7
99a -6.3147 109a 0.2347 10.75
99a -6.3147 111a 0.6266 2.47

41 singlet∆E (eV): 5.84Osc. strength : 4.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4042 101a -1.0957 1.41
93a -7.4042 102a -0.8841 45.58
93a -7.4042 103a -0.6960 4.22
94a -7.3489 101a -1.0957 1.26
94a -7.3489 102a -0.8841 9.54
94a -7.3489 103a -0.6960 10.59
95a -7.1473 101a -1.0957 1.13
98a -6.6345 106a -0.1378 2.99
99a -6.3147 108a 0.1166 9.16
99a -6.3147 109a 0.2347 1.08

42 singlet∆E (eV): 5.87Osc. strength : 5.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4042 102a -0.8841 1.1
94a -7.3489 103a -0.6960 3.03
98a -6.6345 106a -0.1378 28.35
98a -6.6345 108a 0.1166 1.38
99a -6.3147 108a 0.1166 18.16
99a -6.3147 113a 0.7670 1.16
100a -6.0989 108a 0.1166 5.64
100a -6.0989 109a 0.2347 5.7
100a -6.0989 110a 0.4321 23.97

43 singlet∆E (eV): 5.90Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3345 101a -1.0957 2.28
91a -8.3345 103a -0.6960 6.23
91a -8.3345 104a -0.5213 2.07
93a -7.4042 102a -0.8841 9.71
93a -7.4042 103a -0.6960 1
94a -7.3489 102a -0.8841 10.19
94a -7.3489 103a -0.6960 52.24
94a -7.3489 104a -0.5213 3.31
95a -7.1473 104a -0.5213 2.44
98a -6.6345 106a -0.1378 1.03

44 singlet∆E (eV): 5.94Osc. strength : 6.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 101a -1.0957 1.87
90a -8.3869 102a -0.8841 1.8
91a -8.3345 103a -0.6960 2.37
92a -8.3023 101a -1.0957 8.42
92a -8.3023 103a -0.6960 14.78
92a -8.3023 104a -0.5213 15.21
93a -7.4042 103a -0.6960 6.45
94a -7.3489 102a -0.8841 1.54
94a -7.3489 103a -0.6960 5.45
94a -7.3489 104a -0.5213 1.2

45 singlet∆E (eV): 5.94Osc. strength : 7.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 101a -1.0957 3.43
90a -8.3869 102a -0.8841 1.96
91a -8.3345 103a -0.6960 3.03
91a -8.3345 104a -0.5213 1.04
92a -8.3023 101a -1.0957 2.24
92a -8.3023 103a -0.6960 7.85
92a -8.3023 104a -0.5213 9.14
93a -7.4042 104a -0.5213 1.29
94a -7.3489 103a -0.6960 5.65
94a -7.3489 104a -0.5213 1.43

46 singlet∆E (eV): 5.96Osc. strength : 2.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3023 101a -1.0957 3.74
92a -8.3023 103a -0.6960 7.08
92a -8.3023 104a -0.5213 7.38
93a -7.4042 103a -0.6960 2.13
96a -6.7150 105a -0.2388 22.05
97a -6.6936 105a -0.2388 49.46

47 singlet∆E (eV): 5.97Osc. strength : 2.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3345 103a -0.6960 1.57
93a -7.4042 103a -0.6960 3.01
95a -7.1473 104a -0.5213 2.31
95a -7.1473 105a -0.2388 1.24
95a -7.1473 106a -0.1378 4.12
96a -6.7150 105a -0.2388 1.39
97a -6.6936 105a -0.2388 6.33
98a -6.6345 106a -0.1378 1.03
98a -6.6345 107a 0.0875 9.84
98a -6.6345 108a 0.1166 21.06

48 singlet∆E (eV): 5.98Osc. strength : 8.63E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4042 103a -0.6960 1.63
95a -7.1473 104a -0.5213 1.32
96a -6.7150 105a -0.2388 67.66
97a -6.6936 105a -0.2388 17.01
98a -6.6345 105a -0.2388 1.28
98a -6.6345 108a 0.1166 1.68
99a -6.3147 108a 0.1166 1.03
100a -6.0989 112a 0.6714 1.36

49 singlet∆E (eV): 5.99Osc. strength : 8.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3345 101a -1.0957 3.38
91a -8.3345 103a -0.6960 16.06
91a -8.3345 104a -0.5213 5.5
92a -8.3023 101a -1.0957 1.46
92a -8.3023 103a -0.6960 2.59
92a -8.3023 104a -0.5213 3.14
93a -7.4042 102a -0.8841 1.05
93a -7.4042 103a -0.6960 21.81
94a -7.3489 103a -0.6960 3.16
94a -7.3489 104a -0.5213 1.29

50 singlet∆E (eV): 5.99Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3345 103a -0.6960 4.08
91a -8.3345 104a -0.5213 1.27
93a -7.4042 104a -0.5213 1.89
93a -7.4042 107a 0.0875 1.24
94a -7.3489 103a -0.6960 2.82
94a -7.3489 104a -0.5213 1.15
95a -7.1473 104a -0.5213 2.12
95a -7.1473 106a -0.1378 1.63
96a -6.7150 105a -0.2388 1.05
98a -6.6345 106a -0.1378 2.36

51 singlet∆E (eV): 6.01Osc. strength : 5.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 101a -1.0957 1.58
90a -8.3869 102a -0.8841 2.36
91a -8.3345 101a -1.0957 7.65
91a -8.3345 103a -0.6960 21.31
91a -8.3345 104a -0.5213 6.44
92a -8.3023 103a -0.6960 1.51
92a -8.3023 104a -0.5213 1.33
93a -7.4042 103a -0.6960 41.38
94a -7.3489 102a -0.8841 3.52
94a -7.3489 103a -0.6960 1.27

52 singlet∆E (eV): 6.06Osc. strength : 2.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -6.6345 106a -0.1378 1.26
98a -6.6345 108a 0.1166 2.42
98a -6.6345 109a 0.2347 5.51
98a -6.6345 110a 0.4321 3.25
99a -6.3147 108a 0.1166 1.49
99a -6.3147 109a 0.2347 3.28
99a -6.3147 110a 0.4321 5.57
99a -6.3147 111a 0.6266 1.15
99a -6.3147 112a 0.6714 1.72
100a -6.0989 109a 0.2347 1.25

53 singlet∆E (eV): 6.10Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3489 103a -0.6960 1.24
94a -7.3489 104a -0.5213 39.13
95a -7.1473 104a -0.5213 1.78
98a -6.6345 108a 0.1166 3.3
98a -6.6345 110a 0.4321 2.18
99a -6.3147 110a 0.4321 20.66
99a -6.3147 113a 0.7670 1.37
100a -6.0989 111a 0.6266 4.36
100a -6.0989 112a 0.6714 6.01
100a -6.0989 114a 0.7909 6.43

54 singlet∆E (eV): 6.11Osc. strength : 2.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3869 101a -1.0957 3.09
93a -7.4042 104a -0.5213 18.55
93a -7.4042 106a -0.1378 1.12
94a -7.3489 103a -0.6960 1.43
94a -7.3489 104a -0.5213 31.7
94a -7.3489 105a -0.2388 1.07
95a -7.1473 103a -0.6960 1.43
95a -7.1473 104a -0.5213 1.7
95a -7.1473 108a 0.1166 1.2
98a -6.6345 104a -0.5213 1.48

55 singlet∆E (eV): 6.13Osc. strength : 2.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 101a -1.0957 1.36
90a -8.3869 101a -1.0957 2.5
90a -8.3869 102a -0.8841 1.21
93a -7.4042 104a -0.5213 56.87
93a -7.4042 105a -0.2388 1.88
94a -7.3489 104a -0.5213 10.01
94a -7.3489 105a -0.2388 1.47
98a -6.6345 108a 0.1166 1.85
98a -6.6345 110a 0.4321 1.5
100a -6.0989 112a 0.6714 4.57

56 singlet∆E (eV): 6.17Osc. strength : 2.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4042 106a -0.1378 3.79
94a -7.3489 106a -0.1378 1.81
95a -7.1473 106a -0.1378 1.88
95a -7.1473 108a 0.1166 5.57
98a -6.6345 107a 0.0875 2.09
98a -6.6345 108a 0.1166 4.78
98a -6.6345 109a 0.2347 1.63
98a -6.6345 112a 0.6714 5.55
98a -6.6345 116a 0.9892 1.02
99a -6.3147 111a 0.6266 1.09

57 singlet∆E (eV): 6.18Osc. strength : 8.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3023 101a -1.0957 2.16
92a -8.3023 102a -0.8841 1.58
93a -7.4042 104a -0.5213 1.72
95a -7.1473 105a -0.2388 1.5
95a -7.1473 106a -0.1378 1
98a -6.6345 108a 0.1166 13.78
98a -6.6345 115a 0.9367 2.87
99a -6.3147 110a 0.4321 20.7
99a -6.3147 115a 0.9367 1.33
100a -6.0989 106a -0.1378 1.05

58 singlet∆E (eV): 6.19Osc. strength : 3.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3023 101a -1.0957 44.56
92a -8.3023 102a -0.8841 27.86
92a -8.3023 103a -0.6960 4.66
92a -8.3023 104a -0.5213 8.06
99a -6.3147 110a 0.4321 2.68
100a -6.0989 112a 0.6714 2.62

59 singlet∆E (eV): 6.22Osc. strength : 5.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7150 106a -0.1378 2.15
96a -6.7150 107a 0.0875 1.54
96a -6.7150 108a 0.1166 11.02
97a -6.6936 106a -0.1378 29.22
97a -6.6936 107a 0.0875 26.42
97a -6.6936 108a 0.1166 5.6
97a -6.6936 112a 0.6714 4.13
97a -6.6936 114a 0.7909 1.58
99a -6.3147 111a 0.6266 2.52
100a -6.0989 114a 0.7909 1.4

60 singlet∆E (eV): 6.22Osc. strength : 4.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3345 101a -1.0957 3.43
91a -8.3345 102a -0.8841 1.76
92a -8.3023 101a -1.0957 1.67
92a -8.3023 102a -0.8841 1.13
95a -7.1473 105a -0.2388 2.32
98a -6.6345 110a 0.4321 4.19
98a -6.6345 115a 0.9367 1.53
99a -6.3147 109a 0.2347 1.32
99a -6.3147 110a 0.4321 18.35
99a -6.3147 111a 0.6266 1.15

61 singlet∆E (eV): 6.23Osc. strength : 8.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3345 101a -1.0957 5.74
91a -8.3345 102a -0.8841 2.84
96a -6.7150 106a -0.1378 29.92
96a -6.7150 107a 0.0875 7.9
96a -6.7150 108a 0.1166 13.99
96a -6.7150 110a 0.4321 1.76
96a -6.7150 112a 0.6714 6.14
96a -6.7150 115a 0.9367 1.1
97a -6.6936 106a -0.1378 1.16
97a -6.6936 108a 0.1166 15.47

62 singlet∆E (eV): 6.24Osc. strength : 7.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 101a -1.0957 1.83
91a -8.3345 101a -1.0957 31.46
91a -8.3345 102a -0.8841 15.7
91a -8.3345 103a -0.6960 4.2
91a -8.3345 104a -0.5213 2.44
96a -6.7150 106a -0.1378 3.5
96a -6.7150 108a 0.1166 2.1
97a -6.6936 106a -0.1378 1.21
97a -6.6936 108a 0.1166 1.14
99a -6.3147 111a 0.6266 9.51

63 singlet∆E (eV): 6.25Osc. strength : 9.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3345 101a -1.0957 1.8
95a -7.1473 106a -0.1378 7.68
96a -6.7150 107a 0.0875 3.11
97a -6.6936 106a -0.1378 1.62
97a -6.6936 108a 0.1166 2.36
98a -6.6345 111a 0.6266 2.44
99a -6.3147 108a 0.1166 1.26
99a -6.3147 111a 0.6266 35.87
99a -6.3147 112a 0.6714 4.1
99a -6.3147 113a 0.7670 5.45

64 singlet∆E (eV): 6.26Osc. strength : 4.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3345 101a -1.0957 10.9
91a -8.3345 102a -0.8841 4.78
91a -8.3345 103a -0.6960 1.9
91a -8.3345 104a -0.5213 1.03
95a -7.1473 106a -0.1378 4.79
95a -7.1473 108a 0.1166 1.08
96a -6.7150 108a 0.1166 1.21
97a -6.6936 107a 0.0875 4.29
98a -6.6345 109a 0.2347 2.78
98a -6.6345 113a 0.7670 1.94

65 singlet∆E (eV): 6.27Osc. strength : 2.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1473 105a -0.2388 1.05
96a -6.7150 106a -0.1378 1.19
96a -6.7150 107a 0.0875 4.73
97a -6.6936 107a 0.0875 3.43
98a -6.6345 108a 0.1166 1.37
98a -6.6345 109a 0.2347 1.94
98a -6.6345 110a 0.4321 1.51
98a -6.6345 115a 0.9367 1.45
98a -6.6345 116a 0.9892 2.12
99a -6.3147 112a 0.6714 5.07

66 singlet∆E (eV): 6.28Osc. strength : 7.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1473 105a -0.2388 1.18
95a -7.1473 106a -0.1378 4.77
96a -6.7150 107a 0.0875 1.51
96a -6.7150 108a 0.1166 7.31
97a -6.6936 106a -0.1378 3.79
97a -6.6936 107a 0.0875 50.35
97a -6.6936 108a 0.1166 5.4
97a -6.6936 112a 0.6714 4.9
98a -6.6345 108a 0.1166 1.14
99a -6.3147 113a 0.7670 1.19

67 singlet∆E (eV): 6.30Osc. strength : 3.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1473 105a -0.2388 2.12
96a -6.7150 106a -0.1378 1.93
96a -6.7150 107a 0.0875 64.53
96a -6.7150 112a 0.6714 1.74
97a -6.6936 108a 0.1166 5.95
97a -6.6936 111a 0.6266 1.21
97a -6.6936 112a 0.6714 1.13
99a -6.3147 113a 0.7670 3.69
100a -6.0989 115a 0.9367 1.35

68 singlet∆E (eV): 6.31Osc. strength : 1.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4042 106a -0.1378 3.3
94a -7.3489 106a -0.1378 5.69
95a -7.1473 105a -0.2388 2.71
95a -7.1473 108a 0.1166 4.28
97a -6.6936 107a 0.0875 1.61
98a -6.6345 107a 0.0875 1.09
98a -6.6345 108a 0.1166 5.18
98a -6.6345 109a 0.2347 3.18
98a -6.6345 113a 0.7670 1.58
99a -6.3147 109a 0.2347 1.11

69 singlet∆E (eV): 6.32Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4042 106a -0.1378 1.37
93a -7.4042 108a 0.1166 2.28
94a -7.3489 105a -0.2388 3.48
94a -7.3489 106a -0.1378 1.82
94a -7.3489 108a 0.1166 2.27
95a -7.1473 105a -0.2388 18.27
95a -7.1473 106a -0.1378 30.67
96a -6.7150 107a 0.0875 1.67
98a -6.6345 108a 0.1166 9.1
98a -6.6345 109a 0.2347 2.35

70 singlet∆E (eV): 6.33Osc. strength : 3.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4042 105a -0.2388 2.03
94a -7.3489 105a -0.2388 6.59
95a -7.1473 105a -0.2388 49.61
95a -7.1473 106a -0.1378 9.24
98a -6.6345 109a 0.2347 3.85
99a -6.3147 112a 0.6714 2.82
99a -6.3147 113a 0.7670 5.76
100a -6.0989 114a 0.7909 2.52
100a -6.0989 116a 0.9892 2.34
100a -6.0989 117a 1.0348 1.82

71 singlet∆E (eV): 6.33Osc. strength : 8.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1473 105a -0.2388 2.06
98a -6.6345 109a 0.2347 5.57
99a -6.3147 111a 0.6266 1.16
99a -6.3147 112a 0.6714 2.06
99a -6.3147 114a 0.7909 2.12
100a -6.0989 109a 0.2347 1.54
100a -6.0989 111a 0.6266 1.59
100a -6.0989 114a 0.7909 1.14
100a -6.0989 116a 0.9892 22.23
100a -6.0989 117a 1.0348 45.99

72 singlet∆E (eV): 6.34Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4042 106a -0.1378 10.18
94a -7.3489 106a -0.1378 4.09
94a -7.3489 108a 0.1166 1.25
95a -7.1473 105a -0.2388 2.53
95a -7.1473 108a 0.1166 7.87
96a -6.7150 107a 0.0875 4.47
97a -6.6936 108a 0.1166 1.04
98a -6.6345 108a 0.1166 1.27
98a -6.6345 109a 0.2347 23.64
98a -6.6345 110a 0.4321 1.41

73 singlet∆E (eV): 6.38Osc. strength : 2.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7150 108a 0.1166 3.12
96a -6.7150 109a 0.2347 1.7
96a -6.7150 112a 0.6714 4.8
96a -6.7150 116a 0.9892 7.09
97a -6.6936 106a -0.1378 1.17
97a -6.6936 108a 0.1166 16.4
97a -6.6936 109a 0.2347 5.8
97a -6.6936 110a 0.4321 4.02
97a -6.6936 111a 0.6266 1.23
97a -6.6936 112a 0.6714 5.95

74 singlet∆E (eV): 6.39Osc. strength : 9.80E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7150 106a -0.1378 2.27
96a -6.7150 108a 0.1166 10.77
96a -6.7150 110a 0.4321 3.57
96a -6.7150 112a 0.6714 6.71
96a -6.7150 113a 0.7670 4.61
96a -6.7150 114a 0.7909 1.12
96a -6.7150 115a 0.9367 26.77
96a -6.7150 116a 0.9892 5.77
96a -6.7150 120a 1.3158 1.82
97a -6.6936 106a -0.1378 1.45

75 singlet∆E (eV): 6.40Osc. strength : 4.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -6.6345 109a 0.2347 25.99
98a -6.6345 110a 0.4321 1.24
99a -6.3147 108a 0.1166 1.09
99a -6.3147 111a 0.6266 4.59
99a -6.3147 113a 0.7670 43.67
99a -6.3147 115a 0.9367 4.01
100a -6.0989 111a 0.6266 1.79
100a -6.0989 116a 0.9892 1.07
100a -6.0989 119a 1.2680 1.07

76 singlet∆E (eV): 6.41Osc. strength : 4.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4042 106a -0.1378 1.68
94a -7.3489 105a -0.2388 1.08
94a -7.3489 106a -0.1378 4.27
95a -7.1473 107a 0.0875 1.13
95a -7.1473 108a 0.1166 1.61
96a -6.7150 115a 0.9367 1.88
98a -6.6345 114a 0.7909 1.8
99a -6.3147 111a 0.6266 6.6
99a -6.3147 112a 0.6714 36.74
99a -6.3147 113a 0.7670 2.05

77 singlet∆E (eV): 6.43Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 102a -0.8841 2.56
90a -8.3869 101a -1.0957 27.24
93a -7.4042 104a -0.5213 2
93a -7.4042 105a -0.2388 3.77
93a -7.4042 106a -0.1378 1.12
94a -7.3489 105a -0.2388 1.62
96a -6.7150 107a 0.0875 1.56
96a -6.7150 108a 0.1166 1.02
96a -6.7150 109a 0.2347 5.22
96a -6.7150 110a 0.4321 1.71

78 singlet∆E (eV): 6.45Osc. strength : 6.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3869 101a -1.0957 1.06
93a -7.4042 105a -0.2388 39.1
93a -7.4042 106a -0.1378 3.26
94a -7.3489 105a -0.2388 12.31
94a -7.3489 106a -0.1378 2.68
94a -7.3489 109a 0.2347 1.42
95a -7.1473 107a 0.0875 1.97
95a -7.1473 109a 0.2347 1.24
96a -6.7150 109a 0.2347 6.32
96a -6.7150 110a 0.4321 1.83

79 singlet∆E (eV): 6.45Osc. strength : 2.74E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3869 101a -1.0957 7.32
93a -7.4042 104a -0.5213 1.29
93a -7.4042 105a -0.2388 15.84
93a -7.4042 106a -0.1378 6.75
94a -7.3489 105a -0.2388 12.12
94a -7.3489 109a 0.2347 1.17
95a -7.1473 108a 0.1166 1.6
95a -7.1473 109a 0.2347 1.63
96a -6.7150 109a 0.2347 2.84
97a -6.6936 109a 0.2347 5.74

80 singlet∆E (eV): 6.45Osc. strength : 3.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 102a -0.8841 1.71
90a -8.3869 101a -1.0957 23.21
93a -7.4042 104a -0.5213 2.55
93a -7.4042 106a -0.1378 1.45
94a -7.3489 106a -0.1378 1.98
96a -6.7150 109a 0.2347 7.96
96a -6.7150 110a 0.4321 4.76
96a -6.7150 111a 0.6266 4.44
96a -6.7150 114a 0.7909 2.01
97a -6.6936 107a 0.0875 1.09

81 singlet∆E (eV): 6.46Osc. strength : 2.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3869 101a -1.0957 6.11
93a -7.4042 106a -0.1378 3.22
94a -7.3489 106a -0.1378 5.68
94a -7.3489 109a 0.2347 1.27
95a -7.1473 106a -0.1378 1.08
95a -7.1473 109a 0.2347 1.48
96a -6.7150 109a 0.2347 18.45
96a -6.7150 110a 0.4321 8.11
96a -6.7150 115a 0.9367 1.62
96a -6.7150 116a 0.9892 1.29

82 singlet∆E (eV): 6.47Osc. strength : 3.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4042 106a -0.1378 6.88
93a -7.4042 108a 0.1166 1.16
93a -7.4042 109a 0.2347 2.28
94a -7.3489 106a -0.1378 24.91
94a -7.3489 109a 0.2347 4.9
95a -7.1473 109a 0.2347 4.06
96a -6.7150 109a 0.2347 4.56
98a -6.6345 109a 0.2347 1.45
98a -6.6345 110a 0.4321 20.8
99a -6.3147 112a 0.6714 1.54

83 singlet∆E (eV): 6.50Osc. strength : 2.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3869 101a -1.0957 2.13
93a -7.4042 105a -0.2388 1.77
94a -7.3489 105a -0.2388 2.47
94a -7.3489 106a -0.1378 3.29
95a -7.1473 107a 0.0875 3.82
95a -7.1473 109a 0.2347 1.21
95a -7.1473 110a 0.4321 1.74
96a -6.7150 109a 0.2347 2.43
97a -6.6936 109a 0.2347 2.53
98a -6.6345 109a 0.2347 1.57

84 singlet∆E (eV): 6.52Osc. strength : 4.96E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7150 109a 0.2347 4.06
96a -6.7150 110a 0.4321 5.77
96a -6.7150 113a 0.7670 1.03
96a -6.7150 114a 0.7909 2.17
97a -6.6936 107a 0.0875 2.56
97a -6.6936 109a 0.2347 18.22
97a -6.6936 110a 0.4321 41.44
97a -6.6936 112a 0.6714 2.16
97a -6.6936 113a 0.7670 4.42
97a -6.6936 114a 0.7909 2.94

85 singlet∆E (eV): 6.55Osc. strength : 2.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7150 108a 0.1166 1.65
96a -6.7150 109a 0.2347 19.01
96a -6.7150 110a 0.4321 33.74
96a -6.7150 111a 0.6266 1.98
96a -6.7150 113a 0.7670 2
96a -6.7150 114a 0.7909 4.42
96a -6.7150 115a 0.9367 3.5
96a -6.7150 119a 1.2680 1.58
97a -6.6936 109a 0.2347 3.33
97a -6.6936 110a 0.4321 5.45

86 singlet∆E (eV): 6.59Osc. strength : 3.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4042 106a -0.1378 1.43
95a -7.1473 107a 0.0875 51.7
95a -7.1473 108a 0.1166 1.74
95a -7.1473 110a 0.4321 1.45
98a -6.6345 114a 0.7909 2.8
99a -6.3147 112a 0.6714 7.18
99a -6.3147 114a 0.7909 10.44
99a -6.3147 116a 0.9892 1.83
100a -6.0989 118a 1.2235 2.73
100a -6.0989 120a 1.3158 1.02

87 singlet∆E (eV): 6.61Osc. strength : 3.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 101a -1.0957 1.45
94a -7.3489 106a -0.1378 1.8
94a -7.3489 107a 0.0875 1.74
95a -7.1473 107a 0.0875 7.89
96a -6.7150 110a 0.4321 1.93
98a -6.6345 111a 0.6266 27.07
98a -6.6345 112a 0.6714 1.39
98a -6.6345 114a 0.7909 1.39
98a -6.6345 117a 1.0348 1.13
99a -6.3147 111a 0.6266 1.14

88 singlet∆E (eV): 6.63Osc. strength : 9.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1473 107a 0.0875 11.19
95a -7.1473 108a 0.1166 1.7
95a -7.1473 110a 0.4321 1.82
98a -6.6345 111a 0.6266 3.35
98a -6.6345 112a 0.6714 3.91
98a -6.6345 114a 0.7909 5.2
98a -6.6345 115a 0.9367 3.42
99a -6.3147 112a 0.6714 1.05
99a -6.3147 114a 0.7909 3.56
100a -6.0989 116a 0.9892 2.01

89 singlet∆E (eV): 6.65Osc. strength : 5.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3023 101a -1.0957 24.03
92a -8.3023 102a -0.8841 53.66
92a -8.3023 104a -0.5213 6.18
98a -6.6345 111a 0.6266 1.08
99a -6.3147 117a 1.0348 1.35
100a -6.0989 120a 1.3158 2.12

90 singlet∆E (eV): 6.66Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3023 101a -1.0957 1.7
92a -8.3023 102a -0.8841 3.59
93a -7.4042 106a -0.1378 7.26
94a -7.3489 106a -0.1378 1.15
96a -6.7150 110a 0.4321 3.59
98a -6.6345 111a 0.6266 4.95
98a -6.6345 112a 0.6714 14.77
98a -6.6345 117a 1.0348 3.91
99a -6.3147 114a 0.7909 6.35
99a -6.3147 116a 0.9892 3.84

91 singlet∆E (eV): 6.67Osc. strength : 2.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3869 101a -1.0957 1.31
92a -8.3023 102a -0.8841 1.76
93a -7.4042 106a -0.1378 1.15
94a -7.3489 106a -0.1378 1.55
95a -7.1473 107a 0.0875 2.37
95a -7.1473 108a 0.1166 2.17
98a -6.6345 113a 0.7670 3.62
98a -6.6345 114a 0.7909 9.58
98a -6.6345 115a 0.9367 1.51
98a -6.6345 116a 0.9892 1.49

92 singlet∆E (eV): 6.69Osc. strength : 1.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3869 102a -0.8841 1.12
91a -8.3345 101a -1.0957 23.52
91a -8.3345 102a -0.8841 63.29
91a -8.3345 104a -0.5213 7.47

93 singlet∆E (eV): 6.71Osc. strength : 3.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 101a -1.0957 1.37
90a -8.3869 102a -0.8841 1.79
93a -7.4042 106a -0.1378 10.4
93a -7.4042 107a 0.0875 5.54
94a -7.3489 106a -0.1378 7.21
94a -7.3489 107a 0.0875 6.4
95a -7.1473 108a 0.1166 33.32
96a -6.7150 109a 0.2347 1.36
96a -6.7150 111a 0.6266 2.39
97a -6.6936 111a 0.6266 1.19

94 singlet∆E (eV): 6.72Osc. strength : 8.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 101a -1.0957 3.1
90a -8.3869 102a -0.8841 1.46
93a -7.4042 106a -0.1378 3.24
94a -7.3489 106a -0.1378 1.75
94a -7.3489 107a 0.0875 4.02
95a -7.1473 108a 0.1166 3.38
96a -6.7150 109a 0.2347 5.74
96a -6.7150 111a 0.6266 11.33
97a -6.6936 109a 0.2347 1.09
97a -6.6936 111a 0.6266 5.22

95 singlet∆E (eV): 6.73Osc. strength : 1.69E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4042 106a -0.1378 1.21
93a -7.4042 107a 0.0875 5.1
94a -7.3489 107a 0.0875 19.62
94a -7.3489 108a 0.1166 4.73
95a -7.1473 106a -0.1378 1.39
95a -7.1473 107a 0.0875 1.5
95a -7.1473 108a 0.1166 2.41
95a -7.1473 109a 0.2347 3.54
98a -6.6345 111a 0.6266 1.99
98a -6.6345 112a 0.6714 1.99

96 singlet∆E (eV): 6.74Osc. strength : 5.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3489 107a 0.0875 12.21
94a -7.3489 108a 0.1166 3.1
96a -6.7150 109a 0.2347 3.58
96a -6.7150 111a 0.6266 7.61
97a -6.6936 111a 0.6266 3.23
98a -6.6345 112a 0.6714 7.01
99a -6.3147 115a 0.9367 12.69
99a -6.3147 116a 0.9892 2.26
99a -6.3147 117a 1.0348 18.39
99a -6.3147 119a 1.2680 1.78

97 singlet∆E (eV): 6.74Osc. strength : 9.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 101a -1.0957 2.63
90a -8.3869 102a -0.8841 1.21
93a -7.4042 107a 0.0875 1.33
94a -7.3489 107a 0.0875 6.34
96a -6.7150 109a 0.2347 4.48
96a -6.7150 111a 0.6266 16.68
97a -6.6936 109a 0.2347 2.06
97a -6.6936 111a 0.6266 6.97
98a -6.6345 111a 0.6266 1.63
98a -6.6345 112a 0.6714 15.91

98 singlet∆E (eV): 6.75Osc. strength : 7.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 101a -1.0957 2.84
93a -7.4042 106a -0.1378 1.87
98a -6.6345 112a 0.6714 5.9
98a -6.6345 113a 0.7670 3.85
98a -6.6345 117a 1.0348 2.51
99a -6.3147 113a 0.7670 3.24
99a -6.3147 115a 0.9367 26.16
99a -6.3147 117a 1.0348 10.9
99a -6.3147 118a 1.2235 2.56
99a -6.3147 119a 1.2680 3.52

99 singlet∆E (eV): 6.76Osc. strength : 4.52E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 101a -1.0957 13.14
90a -8.3869 102a -0.8841 4.59
90a -8.3869 103a -0.6960 1.16
93a -7.4042 103a -0.6960 1.5
93a -7.4042 107a 0.0875 11.69
94a -7.3489 107a 0.0875 3.86
94a -7.3489 109a 0.2347 1.79
95a -7.1473 108a 0.1166 5.02
95a -7.1473 109a 0.2347 1.3
96a -6.7150 111a 0.6266 1.99

100 singlet∆E (eV): 6.77Osc. strength : 1.04E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 101a -1.0957 4.78
90a -8.3869 102a -0.8841 1.16
93a -7.4042 106a -0.1378 3.81
93a -7.4042 107a 0.0875 24.39
93a -7.4042 109a 0.2347 1.94
94a -7.3489 106a -0.1378 3.55
94a -7.3489 107a 0.0875 7.74
94a -7.3489 108a 0.1166 7.12
94a -7.3489 109a 0.2347 5.46
94a -7.3489 111a 0.6266 1.12

101 singlet∆E (eV): 6.78Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 101a -1.0957 5.57
90a -8.3869 103a -0.6960 1.45
93a -7.4042 107a 0.0875 1.27
94a -7.3489 107a 0.0875 5.55
96a -6.7150 109a 0.2347 1.1
96a -6.7150 110a 0.4321 1.25
96a -6.7150 112a 0.6714 2.52
96a -6.7150 114a 0.7909 1.08
97a -6.6936 108a 0.1166 1.01
97a -6.6936 109a 0.2347 2.95

102 singlet∆E (eV): 6.79Osc. strength : 2.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 101a -1.0957 1.83
90a -8.3869 102a -0.8841 4.97
90a -8.3869 103a -0.6960 6.45
93a -7.4042 106a -0.1378 5.07
93a -7.4042 107a 0.0875 13.86
94a -7.3489 107a 0.0875 2.32
94a -7.3489 109a 0.2347 1.88
95a -7.1473 108a 0.1166 6.79
95a -7.1473 109a 0.2347 4.2
97a -6.6936 111a 0.6266 1.18

103 singlet∆E (eV): 6.81Osc. strength : 1.96E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 101a -1.0957 4.67
90a -8.3869 102a -0.8841 1.04
90a -8.3869 103a -0.6960 1.44
93a -7.4042 106a -0.1378 5.64
93a -7.4042 107a 0.0875 13.39
93a -7.4042 108a 0.1166 2.06
93a -7.4042 109a 0.2347 3.29
94a -7.3489 106a -0.1378 4.69
94a -7.3489 107a 0.0875 1.02
94a -7.3489 109a 0.2347 7.98

104 singlet∆E (eV): 6.81Osc. strength : 7.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 101a -1.0957 18.55
90a -8.3869 102a -0.8841 19.33
90a -8.3869 103a -0.6960 15.06
92a -8.3023 103a -0.6960 1.76
92a -8.3023 104a -0.5213 1.43
93a -7.4042 107a 0.0875 2.88
93a -7.4042 108a 0.1166 3.08
94a -7.3489 106a -0.1378 1.21
94a -7.3489 108a 0.1166 4.7
97a -6.6936 112a 0.6714 1.42

105 singlet∆E (eV): 6.82Osc. strength : 2.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3869 102a -0.8841 2.4
90a -8.3869 103a -0.6960 2
93a -7.4042 108a 0.1166 1.3
94a -7.3489 107a 0.0875 1.87
94a -7.3489 108a 0.1166 8.66
95a -7.1473 106a -0.1378 1.38
96a -6.7150 109a 0.2347 1.09
96a -6.7150 112a 0.6714 1.06
96a -6.7150 113a 0.7670 8.65
97a -6.6936 109a 0.2347 2.85

106 singlet∆E (eV): 6.82Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3869 102a -0.8841 3.95
90a -8.3869 103a -0.6960 1.98
93a -7.4042 108a 0.1166 2.11
94a -7.3489 107a 0.0875 1.94
94a -7.3489 108a 0.1166 5.7
94a -7.3489 109a 0.2347 3.18
95a -7.1473 106a -0.1378 1.44
95a -7.1473 108a 0.1166 1.16
96a -6.7150 110a 0.4321 1.78
96a -6.7150 112a 0.6714 1.92

107 singlet∆E (eV): 6.85Osc. strength : 2.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4042 108a 0.1166 1.26
94a -7.3489 106a -0.1378 1.6
94a -7.3489 108a 0.1166 16.03
95a -7.1473 109a 0.2347 3.18
95a -7.1473 110a 0.4321 3.26
98a -6.6345 114a 0.7909 9.7
98a -6.6345 117a 1.0348 11.05
99a -6.3147 112a 0.6714 1.15
99a -6.3147 115a 0.9367 6.49
99a -6.3147 117a 1.0348 4.13

108 singlet∆E (eV): 6.86Osc. strength : 3.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3869 102a -0.8841 1.47
92a -8.3023 103a -0.6960 1.05
94a -7.3489 106a -0.1378 1.74
94a -7.3489 108a 0.1166 6.78
94a -7.3489 109a 0.2347 1.78
95a -7.1473 110a 0.4321 2.15
96a -6.7150 112a 0.6714 4.42
96a -6.7150 114a 0.7909 5.34
96a -6.7150 116a 0.9892 2.77
96a -6.7150 117a 1.0348 1.7

109 singlet∆E (eV): 6.86Osc. strength : 7.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3869 102a -0.8841 1.04
92a -8.3023 103a -0.6960 3.13
92a -8.3023 104a -0.5213 2.19
93a -7.4042 108a 0.1166 8.17
93a -7.4042 109a 0.2347 2.24
94a -7.3489 108a 0.1166 7.92
95a -7.1473 110a 0.4321 1.36
95a -7.1473 111a 0.6266 2.15
96a -6.7150 108a 0.1166 1.79
96a -6.7150 112a 0.6714 13.36

110 singlet∆E (eV): 6.87Osc. strength : 2.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 101a -1.0957 8.27
90a -8.3869 102a -0.8841 5.1
90a -8.3869 103a -0.6960 1.21
92a -8.3023 101a -1.0957 1.22
92a -8.3023 102a -0.8841 1.87
92a -8.3023 103a -0.6960 31.52
92a -8.3023 104a -0.5213 21.03
93a -7.4042 108a 0.1166 1.36
96a -6.7150 110a 0.4321 1.06
96a -6.7150 112a 0.6714 5.52

111 singlet∆E (eV): 6.87Osc. strength : 3.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3869 102a -0.8841 1.01
93a -7.4042 108a 0.1166 31.38
93a -7.4042 109a 0.2347 1.15
94a -7.3489 108a 0.1166 2.77
94a -7.3489 109a 0.2347 1.02
94a -7.3489 111a 0.6266 1.56
95a -7.1473 106a -0.1378 2.11
96a -6.7150 112a 0.6714 5.92
96a -6.7150 113a 0.7670 1.33
96a -6.7150 115a 0.9367 1.53

112 singlet∆E (eV): 6.88Osc. strength : 2.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3869 102a -0.8841 2.25
92a -8.3023 103a -0.6960 12.42
92a -8.3023 104a -0.5213 8.6
95a -7.1473 109a 0.2347 1.27
95a -7.1473 110a 0.4321 1.2
96a -6.7150 110a 0.4321 8.06
96a -6.7150 112a 0.6714 6.34
96a -6.7150 114a 0.7909 15.48
96a -6.7150 119a 1.2680 2.3
97a -6.6936 110a 0.4321 1.89

113 singlet∆E (eV): 6.89Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3869 103a -0.6960 2.46
93a -7.4042 108a 0.1166 4.89
93a -7.4042 110a 0.4321 1.05
95a -7.1473 115a 0.9367 2
96a -6.7150 110a 0.4321 1.36
96a -6.7150 114a 0.7909 6.59
97a -6.6936 114a 0.7909 2.27
98a -6.6345 113a 0.7670 1.77
98a -6.6345 114a 0.7909 2.47
98a -6.6345 115a 0.9367 3.38

114 singlet∆E (eV): 6.90Osc. strength : 2.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 102a -0.8841 1.61
90a -8.3869 103a -0.6960 1.04
93a -7.4042 108a 0.1166 4.84
94a -7.3489 108a 0.1166 4.14
94a -7.3489 109a 0.2347 2.12
95a -7.1473 106a -0.1378 1.29
95a -7.1473 109a 0.2347 5.59
95a -7.1473 110a 0.4321 6.18
96a -6.7150 113a 0.7670 1.04
98a -6.6345 111a 0.6266 1.3

115 singlet∆E (eV): 6.90Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 102a -0.8841 2.24
89a -8.5427 103a -0.6960 1.48
90a -8.3869 103a -0.6960 1.27
90a -8.3869 106a -0.1378 1.26
93a -7.4042 108a 0.1166 6.85
93a -7.4042 109a 0.2347 4.44
93a -7.4042 110a 0.4321 1.54
94a -7.3489 109a 0.2347 3.91
95a -7.1473 109a 0.2347 8.53
95a -7.1473 110a 0.4321 25.5

116 singlet∆E (eV): 6.93Osc. strength : 1.13E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 102a -0.8841 6.4
90a -8.3869 101a -1.0957 1.57
90a -8.3869 102a -0.8841 6.76
90a -8.3869 103a -0.6960 13.61
91a -8.3345 102a -0.8841 1.79
91a -8.3345 103a -0.6960 10.05
91a -8.3345 104a -0.5213 21.62
92a -8.3023 103a -0.6960 1.03
96a -6.7150 111a 0.6266 1.49
96a -6.7150 114a 0.7909 3.36

117 singlet∆E (eV): 6.93Osc. strength : 1.10E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 102a -0.8841 9.18
90a -8.3869 101a -1.0957 1.15
90a -8.3869 102a -0.8841 4.05
90a -8.3869 103a -0.6960 1.2
91a -8.3345 103a -0.6960 1.91
91a -8.3345 104a -0.5213 3.27
93a -7.4042 110a 0.4321 1.79
94a -7.3489 109a 0.2347 1.11
95a -7.1473 110a 0.4321 1.45
96a -6.7150 111a 0.6266 3.62

118 singlet∆E (eV): 6.93Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3345 103a -0.6960 5.82
91a -8.3345 104a -0.5213 12.72
93a -7.4042 107a 0.0875 1.58
93a -7.4042 110a 0.4321 4.14
94a -7.3489 108a 0.1166 1.6
94a -7.3489 109a 0.2347 6.8
94a -7.3489 110a 0.4321 3.25
94a -7.3489 111a 0.6266 1.02
95a -7.1473 109a 0.2347 1.76
95a -7.1473 111a 0.6266 2.49

119 singlet∆E (eV): 6.94Osc. strength : 8.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 102a -0.8841 21.53
89a -8.5427 103a -0.6960 2.44
90a -8.3869 101a -1.0957 2.48
91a -8.3345 103a -0.6960 3.02
91a -8.3345 104a -0.5213 6.02
94a -7.3489 105a -0.2388 1.36
95a -7.1473 110a 0.4321 1.04
96a -6.7150 111a 0.6266 4.07
97a -6.6936 111a 0.6266 8.92
97a -6.6936 112a 0.6714 3.72

120 singlet∆E (eV): 6.94Osc. strength : 1.41E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3869 102a -0.8841 9.03
90a -8.3869 103a -0.6960 28.23
91a -8.3345 101a -1.0957 1
91a -8.3345 102a -0.8841 1.1
91a -8.3345 103a -0.6960 6.2
91a -8.3345 104a -0.5213 18.76
96a -6.7150 112a 0.6714 3.17
96a -6.7150 114a 0.7909 1.74
98a -6.6345 115a 0.9367 2.45
98a -6.6345 116a 0.9892 3.46

121 singlet∆E (eV): 6.95Osc. strength : 7.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 102a -0.8841 5.9
90a -8.3869 102a -0.8841 2.7
90a -8.3869 103a -0.6960 1.52
91a -8.3345 104a -0.5213 1.22
93a -7.4042 109a 0.2347 1.16
93a -7.4042 110a 0.4321 2.22
94a -7.3489 109a 0.2347 1.79
94a -7.3489 110a 0.4321 1.66
95a -7.1473 114a 0.7909 1.8
96a -6.7150 111a 0.6266 5.58

122 singlet∆E (eV): 6.96Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 102a -0.8841 9.24
94a -7.3489 109a 0.2347 1.52
95a -7.1473 109a 0.2347 1.2
95a -7.1473 114a 0.7909 1.04
95a -7.1473 116a 0.9892 1.25
96a -6.7150 111a 0.6266 1.4
96a -6.7150 114a 0.7909 4.4
96a -6.7150 117a 1.0348 2.57
96a -6.7150 118a 1.2235 1.1
97a -6.6936 110a 0.4321 2.15

123 singlet∆E (eV): 6.97Osc. strength : 4.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 102a -0.8841 15.45
90a -8.3869 101a -1.0957 1.05
93a -7.4042 109a 0.2347 3.21
93a -7.4042 110a 0.4321 1.36
94a -7.3489 110a 0.4321 1.38
95a -7.1473 111a 0.6266 1.3
95a -7.1473 115a 0.9367 1.18
96a -6.7150 115a 0.9367 1.19
98a -6.6345 113a 0.7670 1.49
98a -6.6345 115a 0.9367 4.69

124 singlet∆E (eV): 6.98Osc. strength : 8.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 102a -0.8841 2.02
93a -7.4042 105a -0.2388 1.83
93a -7.4042 110a 0.4321 1.26
94a -7.3489 105a -0.2388 3.62
94a -7.3489 109a 0.2347 4.74
95a -7.1473 109a 0.2347 2.79
95a -7.1473 110a 0.4321 4.54
95a -7.1473 112a 0.6714 1.24
95a -7.1473 115a 0.9367 1.31
95a -7.1473 116a 0.9892 1.21

125 singlet∆E (eV): 6.99Osc. strength : 6.04E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 103a -0.6960 5.95
90a -8.3869 103a -0.6960 2.51
90a -8.3869 105a -0.2388 1.14
93a -7.4042 105a -0.2388 11.33
93a -7.4042 108a 0.1166 3.39
94a -7.3489 105a -0.2388 20.23
94a -7.3489 107a 0.0875 1.9
94a -7.3489 109a 0.2347 1.51
95a -7.1473 105a -0.2388 2.16
95a -7.1473 109a 0.2347 4.34

126 singlet∆E (eV): 7.00Osc. strength : 2.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 103a -0.6960 2.9
90a -8.3869 104a -0.5213 1.53
93a -7.4042 108a 0.1166 2.55
93a -7.4042 109a 0.2347 12.04
94a -7.3489 109a 0.2347 2.21
94a -7.3489 110a 0.4321 3.29
95a -7.1473 109a 0.2347 9.11
95a -7.1473 110a 0.4321 15.86
95a -7.1473 112a 0.6714 1.03
95a -7.1473 113a 0.7670 1.8

127 singlet∆E (eV): 7.02Osc. strength : 2.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4042 109a 0.2347 2.61
94a -7.3489 105a -0.2388 1.09
95a -7.1473 109a 0.2347 1.99
95a -7.1473 110a 0.4321 1.55
96a -6.7150 111a 0.6266 4.05
96a -6.7150 114a 0.7909 1.84
96a -6.7150 121a 1.5950 1.66
97a -6.6936 111a 0.6266 6.8
97a -6.6936 114a 0.7909 7.08
97a -6.6936 116a 0.9892 6.83

128 singlet∆E (eV): 7.03Osc. strength : 3.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 103a -0.6960 1.26
96a -6.7150 112a 0.6714 3.9
96a -6.7150 116a 0.9892 5.53
96a -6.7150 117a 1.0348 55.34
96a -6.7150 124a 1.9022 1.33
97a -6.6936 117a 1.0348 1.36
97a -6.6936 120a 1.3158 1.1
97a -6.6936 121a 1.5950 1.74
97a -6.6936 124a 1.9022 1.37
98a -6.6345 116a 0.9892 1.07

129 singlet∆E (eV): 7.04Osc. strength : 1.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 102a -0.8841 1.69
89a -8.5427 103a -0.6960 29.11
90a -8.3869 104a -0.5213 5.85
93a -7.4042 110a 0.4321 4.47
94a -7.3489 105a -0.2388 1.38
94a -7.3489 110a 0.4321 3.32
95a -7.1473 112a 0.6714 1.13
96a -6.7150 117a 1.0348 3.23
99a -6.3147 116a 0.9892 3.32
99a -6.3147 118a 1.2235 1.27

130 singlet∆E (eV): 7.05Osc. strength : 7.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 102a -0.8841 2.52
89a -8.5427 103a -0.6960 9.42
90a -8.3869 104a -0.5213 3.26
93a -7.4042 105a -0.2388 1.86
93a -7.4042 109a 0.2347 4.39
94a -7.3489 105a -0.2388 3.96
94a -7.3489 108a 0.1166 1.42
94a -7.3489 109a 0.2347 4.34
95a -7.1473 110a 0.4321 2.16
95a -7.1473 111a 0.6266 1.45

131 singlet∆E (eV): 7.09Osc. strength : 1.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 103a -0.6960 22.42
90a -8.3869 104a -0.5213 9.4
93a -7.4042 109a 0.2347 2.78
93a -7.4042 110a 0.4321 2.22
94a -7.3489 109a 0.2347 1.83
94a -7.3489 110a 0.4321 2.06
95a -7.1473 114a 0.7909 1.25
96a -6.7150 113a 0.7670 6.36
97a -6.6936 113a 0.7670 2.3
98a -6.6345 116a 0.9892 3.84

132 singlet∆E (eV): 7.09Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 103a -0.6960 1.14
90a -8.3869 104a -0.5213 7.61
96a -6.7150 111a 0.6266 1.55
96a -6.7150 112a 0.6714 2.64
96a -6.7150 113a 0.7670 46.49
96a -6.7150 114a 0.7909 2.75
96a -6.7150 115a 0.9367 3.44
96a -6.7150 118a 1.2235 1.32
97a -6.6936 113a 0.7670 15.3
97a -6.6936 114a 0.7909 1.21

133 singlet∆E (eV): 7.10Osc. strength : 3.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 103a -0.6960 7.91
90a -8.3869 104a -0.5213 34.5
98a -6.6345 116a 0.9892 3.61
99a -6.3147 119a 1.2680 2.22
99a -6.3147 120a 1.3158 8.18
100a -6.0989 121a 1.5950 25.88
100a -6.0989 122a 1.6509 1.46

134 singlet∆E (eV): 7.11Osc. strength : 6.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 103a -0.6960 1.56
90a -8.3869 104a -0.5213 23.6
93a -7.4042 109a 0.2347 18.68
93a -7.4042 110a 0.4321 2.73
94a -7.3489 109a 0.2347 6.46
94a -7.3489 110a 0.4321 2.27
94a -7.3489 111a 0.6266 1.15
95a -7.1473 111a 0.6266 1.37
95a -7.1473 112a 0.6714 1.36
95a -7.1473 115a 0.9367 1.02

135 singlet∆E (eV): 7.14Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4042 109a 0.2347 3.77
98a -6.6345 116a 0.9892 4.27
98a -6.6345 117a 1.0348 1.04
98a -6.6345 119a 1.2680 1.96
98a -6.6345 120a 1.3158 1.79
99a -6.3147 120a 1.3158 2.93
100a -6.0989 122a 1.6509 64.36
100a -6.0989 123a 1.8022 1.39

136 singlet∆E (eV): 7.16Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3345 103a -0.6960 1.29
91a -8.3345 105a -0.2388 82.74
94a -7.3489 110a 0.4321 3.54
99a -6.3147 121a 1.5950 1.26

137 singlet∆E (eV): 7.19Osc. strength : 2.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 104a -0.5213 7.95
93a -7.4042 109a 0.2347 4.1
93a -7.4042 111a 0.6266 6.45
94a -7.3489 108a 0.1166 2.22
94a -7.3489 109a 0.2347 6.9
94a -7.3489 110a 0.4321 1.04
94a -7.3489 111a 0.6266 2.54
95a -7.1473 109a 0.2347 1.7
95a -7.1473 111a 0.6266 30.13
95a -7.1473 112a 0.6714 4.04

138 singlet∆E (eV): 7.19Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3345 105a -0.2388 3.99
94a -7.3489 110a 0.4321 2.53
94a -7.3489 111a 0.6266 1
95a -7.1473 112a 0.6714 2.89
95a -7.1473 113a 0.7670 3.7
95a -7.1473 114a 0.7909 1.34
98a -6.6345 115a 0.9367 1.11
98a -6.6345 116a 0.9892 1.54
98a -6.6345 119a 1.2680 10.96
99a -6.3147 119a 1.2680 1.45

139 singlet∆E (eV): 7.21Osc. strength : 3.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 104a -0.5213 54.6
90a -8.3869 103a -0.6960 1.9
90a -8.3869 104a -0.5213 1.71
91a -8.3345 105a -0.2388 1.51
93a -7.4042 111a 0.6266 1.41
94a -7.3489 111a 0.6266 1.02
95a -7.1473 111a 0.6266 1.73
95a -7.1473 112a 0.6714 13.48
95a -7.1473 117a 1.0348 1.81
98a -6.6345 118a 1.2235 3.63

140 singlet∆E (eV): 7.21Osc. strength : 9.73E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 104a -0.5213 3.03
93a -7.4042 108a 0.1166 3.2
93a -7.4042 110a 0.4321 3.09
93a -7.4042 111a 0.6266 1.1
94a -7.3489 108a 0.1166 1.05
94a -7.3489 110a 0.4321 3.64
94a -7.3489 111a 0.6266 15.32
94a -7.3489 112a 0.6714 1.92
95a -7.1473 111a 0.6266 6.17
95a -7.1473 112a 0.6714 5.55

141 singlet∆E (eV): 7.22Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 104a -0.5213 17.7
93a -7.4042 109a 0.2347 2.25
93a -7.4042 110a 0.4321 1.49
93a -7.4042 111a 0.6266 1.11
94a -7.3489 110a 0.4321 5.02
94a -7.3489 111a 0.6266 2.89
95a -7.1473 112a 0.6714 18.27
97a -6.6936 115a 0.9367 1.32
97a -6.6936 116a 0.9892 1.06
98a -6.6345 115a 0.9367 4.18

142 singlet∆E (eV): 7.23Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4042 108a 0.1166 3.05
93a -7.4042 110a 0.4321 3.84
93a -7.4042 112a 0.6714 2
94a -7.3489 110a 0.4321 8.65
94a -7.3489 111a 0.6266 3.23
95a -7.1473 110a 0.4321 1.33
95a -7.1473 111a 0.6266 4.93
95a -7.1473 112a 0.6714 13.11
95a -7.1473 114a 0.7909 5.68
95a -7.1473 115a 0.9367 2.41

143 singlet∆E (eV): 7.25Osc. strength : 2.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3023 106a -0.1378 2.05
93a -7.4042 109a 0.2347 3.34
94a -7.3489 110a 0.4321 2.82
94a -7.3489 111a 0.6266 2.98
95a -7.1473 113a 0.7670 1.28
96a -6.7150 112a 0.6714 1.53
96a -6.7150 113a 0.7670 1.65
96a -6.7150 115a 0.9367 7.58
96a -6.7150 116a 0.9892 4.23
96a -6.7150 117a 1.0348 1.1

144 singlet∆E (eV): 7.26Osc. strength : 5.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3345 105a -0.2388 1.86
93a -7.4042 110a 0.4321 31.77
94a -7.3489 110a 0.4321 31.01
95a -7.1473 110a 0.4321 3.72
95a -7.1473 113a 0.7670 1.42
95a -7.1473 114a 0.7909 1.06
97a -6.6936 115a 0.9367 1.3
98a -6.6345 118a 1.2235 1.84
99a -6.3147 105a -0.2388 1.24
99a -6.3147 122a 1.6509 1.94

145 singlet∆E (eV): 7.27Osc. strength : 1.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3489 109a 0.2347 1.37
94a -7.3489 111a 0.6266 15.69
95a -7.1473 111a 0.6266 2.65
95a -7.1473 113a 0.7670 9.3
95a -7.1473 114a 0.7909 3.11
95a -7.1473 117a 1.0348 4.59
98a -6.6345 118a 1.2235 3.23
98a -6.6345 119a 1.2680 3.3
98a -6.6345 120a 1.3158 3.29
99a -6.3147 121a 1.5950 5.1

146 singlet∆E (eV): 7.27Osc. strength : 2.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4042 110a 0.4321 1.25
98a -6.6345 116a 0.9892 5.18
99a -6.3147 118a 1.2235 1.81
99a -6.3147 120a 1.3158 4.12
99a -6.3147 121a 1.5950 1.88
99a -6.3147 122a 1.6509 35.85
99a -6.3147 124a 1.9022 1.28
100a -6.0989 123a 1.8022 29.52
100a -6.0989 125a 2.0070 2.13

147 singlet∆E (eV): 7.29Osc. strength : 7.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3023 106a -0.1378 3.63
93a -7.4042 109a 0.2347 4.56
94a -7.3489 111a 0.6266 3.96
94a -7.3489 113a 0.7670 5.66
95a -7.1473 111a 0.6266 5.7
95a -7.1473 113a 0.7670 26.87
95a -7.1473 114a 0.7909 2.38
96a -6.7150 115a 0.9367 1.8
96a -6.7150 120a 1.3158 1.08
97a -6.6936 115a 0.9367 3.14

148 singlet∆E (eV): 7.31Osc. strength : 8.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1473 111a 0.6266 1.12
95a -7.1473 113a 0.7670 1.39
95a -7.1473 116a 0.9892 1.12
95a -7.1473 117a 1.0348 1.4
96a -6.7150 111a 0.6266 1.22
96a -6.7150 114a 0.7909 7.34
96a -6.7150 115a 0.9367 8.2
96a -6.7150 116a 0.9892 22.81
96a -6.7150 117a 1.0348 4.04
96a -6.7150 118a 1.2235 8.49

149 singlet∆E (eV): 7.31Osc. strength : 4.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3023 106a -0.1378 47.41
92a -8.3023 107a 0.0875 1.93
92a -8.3023 108a 0.1166 3.53
92a -8.3023 109a 0.2347 1.29
92a -8.3023 110a 0.4321 2.99
92a -8.3023 114a 0.7909 1.25
95a -7.1473 113a 0.7670 1.21
96a -6.7150 111a 0.6266 1.27
96a -6.7150 115a 0.9367 3.22
96a -6.7150 118a 1.2235 5.08

150 singlet∆E (eV): 7.31Osc. strength : 3.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3023 105a -0.2388 1.83
92a -8.3023 106a -0.1378 11.67
95a -7.1473 111a 0.6266 2.25
95a -7.1473 113a 0.7670 1.8
96a -6.7150 111a 0.6266 2.67
96a -6.7150 114a 0.7909 1.37
96a -6.7150 115a 0.9367 4.44
96a -6.7150 116a 0.9892 12.89
96a -6.7150 118a 1.2235 12.22
96a -6.7150 119a 1.2680 2.06

151 singlet∆E (eV): 7.33Osc. strength : 6.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4042 108a 0.1166 1.17
93a -7.4042 112a 0.6714 1.82
93a -7.4042 114a 0.7909 1.52
93a -7.4042 115a 0.9367 2.25
93a -7.4042 116a 0.9892 1.26
93a -7.4042 117a 1.0348 1.27
95a -7.1473 114a 0.7909 2.54
95a -7.1473 115a 0.9367 4.9
95a -7.1473 116a 0.9892 12.04
95a -7.1473 117a 1.0348 6.58

152 singlet∆E (eV): 7.33Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4042 110a 0.4321 7.04
93a -7.4042 113a 0.7670 1.91
93a -7.4042 116a 0.9892 1.21
94a -7.3489 111a 0.6266 5.29
94a -7.3489 113a 0.7670 4.93
94a -7.3489 115a 0.9367 1.59
95a -7.1473 111a 0.6266 1.95
95a -7.1473 113a 0.7670 11.98
95a -7.1473 114a 0.7909 13.29
98a -6.6345 118a 1.2235 8.33

153 singlet∆E (eV): 7.33Osc. strength : 8.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4226 105a -0.2388 1.69
92a -8.3023 104a -0.5213 2.94
92a -8.3023 105a -0.2388 86.83
92a -8.3023 106a -0.1378 1.42

154 singlet∆E (eV): 7.34Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3023 106a -0.1378 3.16
94a -7.3489 110a 0.4321 1.14
94a -7.3489 111a 0.6266 4.51
94a -7.3489 112a 0.6714 1.98
95a -7.1473 111a 0.6266 1.65
95a -7.1473 114a 0.7909 1.63
95a -7.1473 115a 0.9367 2.66
96a -6.7150 118a 1.2235 2.96
96a -6.7150 119a 1.2680 7.03
97a -6.6936 114a 0.7909 1.52

155 singlet∆E (eV): 7.36Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3869 106a -0.1378 1.74
92a -8.3023 106a -0.1378 1.5
93a -7.4042 110a 0.4321 1.39
93a -7.4042 111a 0.6266 2.6
93a -7.4042 112a 0.6714 4.3
93a -7.4042 114a 0.7909 1.48
94a -7.3489 113a 0.7670 1.82
95a -7.1473 114a 0.7909 5.02
95a -7.1473 115a 0.9367 6.37
95a -7.1473 116a 0.9892 2.75

156 singlet∆E (eV): 7.37Osc. strength : 1.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4042 114a 0.7909 2.19
93a -7.4042 115a 0.9367 2.61
94a -7.3489 110a 0.4321 1.8
94a -7.3489 112a 0.6714 7.89
94a -7.3489 113a 0.7670 1.36
95a -7.1473 111a 0.6266 1.38
95a -7.1473 116a 0.9892 15.18
98a -6.6345 115a 0.9367 1.94
98a -6.6345 118a 1.2235 2.35
98a -6.6345 119a 1.2680 8.7

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 108a 0.1166 1.2
90a -8.3869 106a -0.1378 6.97
93a -7.4042 110a 0.4321 3.02
93a -7.4042 111a 0.6266 1.89
93a -7.4042 112a 0.6714 5.06
93a -7.4042 113a 0.7670 1.91
94a -7.3489 111a 0.6266 1.41
94a -7.3489 113a 0.7670 2.62
95a -7.1473 110a 0.4321 1.37
95a -7.1473 113a 0.7670 1.15

158 singlet∆E (eV): 7.38Osc. strength : 4.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4042 112a 0.6714 1.09
93a -7.4042 115a 0.9367 1.29
93a -7.4042 116a 0.9892 1.23
94a -7.3489 112a 0.6714 18.76
94a -7.3489 113a 0.7670 10.66
94a -7.3489 114a 0.7909 5.57
94a -7.3489 116a 0.9892 2.28
95a -7.1473 114a 0.7909 3.33
95a -7.1473 115a 0.9367 4.92
95a -7.1473 116a 0.9892 2.83

159 singlet∆E (eV): 7.39Osc. strength : 3.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 108a 0.1166 1.11
90a -8.3869 105a -0.2388 1.9
90a -8.3869 106a -0.1378 9.53
93a -7.4042 110a 0.4321 1.94
93a -7.4042 111a 0.6266 2.1
93a -7.4042 113a 0.7670 2.87
93a -7.4042 115a 0.9367 1.15
94a -7.3489 111a 0.6266 4.88
94a -7.3489 112a 0.6714 2.31
94a -7.3489 113a 0.7670 1.49

160 singlet∆E (eV): 7.40Osc. strength : 3.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3869 105a -0.2388 1.94
91a -8.3345 106a -0.1378 30.52
91a -8.3345 108a 0.1166 2.73
91a -8.3345 110a 0.4321 1.5
95a -7.1473 117a 1.0348 1.02
96a -6.7150 115a 0.9367 2.1
96a -6.7150 118a 1.2235 7.79
96a -6.7150 119a 1.2680 21.89
96a -6.7150 121a 1.5950 1.85
97a -6.6936 114a 0.7909 1.08

161 singlet∆E (eV): 7.41Osc. strength : 3.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 108a 0.1166 5.71
90a -8.3869 105a -0.2388 1.4
90a -8.3869 106a -0.1378 41.99
93a -7.4042 115a 0.9367 1.39
94a -7.3489 110a 0.4321 1.86
94a -7.3489 112a 0.6714 1.63
94a -7.3489 113a 0.7670 2.3
95a -7.1473 110a 0.4321 1.62
95a -7.1473 114a 0.7909 1.05
95a -7.1473 115a 0.9367 4.56

162 singlet∆E (eV): 7.42Osc. strength : 8.69E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3869 105a -0.2388 10.98
90a -8.3869 106a -0.1378 3.72
90a -8.3869 108a 0.1166 1.21
91a -8.3345 106a -0.1378 25.26
91a -8.3345 108a 0.1166 1.15
93a -7.4042 114a 0.7909 1.1
94a -7.3489 114a 0.7909 1.05
95a -7.1473 117a 1.0348 3.15
95a -7.1473 118a 1.2235 1.04
96a -6.7150 114a 0.7909 1.71

163 singlet∆E (eV): 7.43Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4226 105a -0.2388 1.2
90a -8.3869 105a -0.2388 56.5
91a -8.3345 106a -0.1378 6.64
91a -8.3345 107a 0.0875 2.59
91a -8.3345 108a 0.1166 1.26
93a -7.4042 112a 0.6714 4.69
93a -7.4042 116a 0.9892 1.66
94a -7.3489 112a 0.6714 2.17
95a -7.1473 111a 0.6266 1.32
96a -6.7150 119a 1.2680 1.95

164 singlet∆E (eV): 7.44Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3869 105a -0.2388 4.08
90a -8.3869 106a -0.1378 2.74
91a -8.3345 106a -0.1378 4.14
93a -7.4042 111a 0.6266 1.08
93a -7.4042 112a 0.6714 15.17
93a -7.4042 116a 0.9892 2.3
94a -7.3489 114a 0.7909 6.61
94a -7.3489 116a 0.9892 1.68
95a -7.1473 112a 0.6714 1.5
95a -7.1473 114a 0.7909 4.15

165 singlet∆E (eV): 7.44Osc. strength : 1.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3869 105a -0.2388 3.69
90a -8.3869 106a -0.1378 1.19
91a -8.3345 106a -0.1378 2.17
91a -8.3345 107a 0.0875 1.84
93a -7.4042 112a 0.6714 1.75
93a -7.4042 113a 0.7670 16.25
93a -7.4042 117a 1.0348 1.1
94a -7.3489 112a 0.6714 2.07
94a -7.3489 113a 0.7670 5.29
94a -7.3489 115a 0.9367 1.96

166 singlet∆E (eV): 7.44Osc. strength : 3.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3345 106a -0.1378 3.26
93a -7.4042 111a 0.6266 3.32
93a -7.4042 112a 0.6714 1.88
93a -7.4042 113a 0.7670 16.38
93a -7.4042 116a 0.9892 1.22
94a -7.3489 113a 0.7670 6.05
94a -7.3489 114a 0.7909 1.22
95a -7.1473 111a 0.6266 1.1
95a -7.1473 113a 0.7670 5.4
95a -7.1473 117a 1.0348 2.09

167 singlet∆E (eV): 7.45Osc. strength : 3.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3869 105a -0.2388 4.04
90a -8.3869 106a -0.1378 1.49
91a -8.3345 106a -0.1378 1.6
93a -7.4042 111a 0.6266 5.14
93a -7.4042 113a 0.7670 1.89
93a -7.4042 117a 1.0348 1.31
93a -7.4042 120a 1.3158 1.07
94a -7.3489 112a 0.6714 6.22
94a -7.3489 113a 0.7670 1.06
94a -7.3489 114a 0.7909 1.06

168 singlet∆E (eV): 7.46Osc. strength : 1.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4042 112a 0.6714 1.53
93a -7.4042 114a 0.7909 1.16
94a -7.3489 112a 0.6714 2.32
95a -7.1473 115a 0.9367 1.43
96a -6.7150 118a 1.2235 9.14
97a -6.6936 113a 0.7670 1.69
97a -6.6936 115a 0.9367 2.51
97a -6.6936 118a 1.2235 10.76
97a -6.6936 119a 1.2680 5.78
97a -6.6936 120a 1.3158 1.04

169 singlet∆E (eV): 7.47Osc. strength : 2.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3869 105a -0.2388 1.33
93a -7.4042 111a 0.6266 1.3
93a -7.4042 112a 0.6714 17.47
93a -7.4042 114a 0.7909 5.61
93a -7.4042 116a 0.9892 5.19
93a -7.4042 117a 1.0348 2.62
94a -7.3489 112a 0.6714 3.38
94a -7.3489 114a 0.7909 2.51
94a -7.3489 116a 0.9892 1.14
94a -7.3489 117a 1.0348 1.74

170 singlet∆E (eV): 7.47Osc. strength : 2.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 106a -0.1378 1.42
90a -8.3869 105a -0.2388 1.49
93a -7.4042 111a 0.6266 16.69
93a -7.4042 112a 0.6714 1.57
93a -7.4042 114a 0.7909 1.19
94a -7.3489 111a 0.6266 1.04
94a -7.3489 112a 0.6714 1.88
95a -7.1473 111a 0.6266 3.06
96a -6.7150 115a 0.9367 1.05
96a -6.7150 118a 1.2235 3.38

171 singlet∆E (eV): 7.48Osc. strength : 2.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 106a -0.1378 1.76
90a -8.3869 106a -0.1378 1.54
93a -7.4042 111a 0.6266 8.52
93a -7.4042 114a 0.7909 2.79
94a -7.3489 111a 0.6266 1.13
94a -7.3489 112a 0.6714 1.56
94a -7.3489 114a 0.7909 4.01
96a -6.7150 119a 1.2680 1.9
97a -6.6936 118a 1.2235 1.16
99a -6.3147 123a 1.8022 9.32

172 singlet∆E (eV): 7.50Osc. strength : 7.56E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 105a -0.2388 1.1
89a -8.5427 106a -0.1378 44.36
90a -8.3869 107a 0.0875 1.18
90a -8.3869 108a 0.1166 17.98
91a -8.3345 107a 0.0875 3.15
93a -7.4042 110a 0.4321 2.31
93a -7.4042 111a 0.6266 3.66
94a -7.3489 111a 0.6266 1.37
99a -6.3147 123a 1.8022 2.85
100a -6.0989 127a 2.1841 2.02

173 singlet∆E (eV): 7.51Osc. strength : 4.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 106a -0.1378 4.96
90a -8.3869 105a -0.2388 1.01
90a -8.3869 108a 0.1166 2.03
91a -8.3345 107a 0.0875 13.34
91a -8.3345 108a 0.1166 1.07
94a -7.3489 114a 0.7909 2.45
95a -7.1473 116a 0.9892 1.15
95a -7.1473 117a 1.0348 2.28
96a -6.7150 120a 1.3158 2.63
98a -6.6345 118a 1.2235 1.5

174 singlet∆E (eV): 7.52Osc. strength : 4.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3345 107a 0.0875 1.01
93a -7.4042 111a 0.6266 17.48
93a -7.4042 114a 0.7909 14.13
94a -7.3489 112a 0.6714 6
94a -7.3489 113a 0.7670 2.4
94a -7.3489 114a 0.7909 8.02
95a -7.1473 111a 0.6266 2.66
95a -7.1473 115a 0.9367 1.62
95a -7.1473 117a 1.0348 4.56
95a -7.1473 118a 1.2235 1.51

175 singlet∆E (eV): 7.52Osc. strength : 9.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3345 107a 0.0875 2.33
94a -7.3489 114a 0.7909 1.27
96a -6.7150 120a 1.3158 26.53
97a -6.6936 117a 1.0348 1.45
97a -6.6936 119a 1.2680 4.19
97a -6.6936 120a 1.3158 45.7
100a -6.0989 127a 2.1841 2.09

176 singlet∆E (eV): 7.53Osc. strength : 2.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4226 104a -0.5213 1.03
88a -9.4226 105a -0.2388 3.86
89a -8.5427 105a -0.2388 2.31
90a -8.3869 105a -0.2388 1.42
91a -8.3345 107a 0.0875 17.65
91a -8.3345 108a 0.1166 1.59
93a -7.4042 111a 0.6266 2.47
94a -7.3489 112a 0.6714 2.5
95a -7.1473 116a 0.9892 4.76
95a -7.1473 117a 1.0348 3.76

177 singlet∆E (eV): 7.55Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4775 105a -0.2388 1.95
88a -9.4226 101a -1.0957 2.43
88a -9.4226 104a -0.5213 8.79
88a -9.4226 105a -0.2388 40.06
89a -8.5427 105a -0.2388 16.31
90a -8.3869 105a -0.2388 1.31
92a -8.3023 105a -0.2388 1.03
93a -7.4042 111a 0.6266 1.13
93a -7.4042 114a 0.7909 1.08
94a -7.3489 114a 0.7909 1.03

178 singlet∆E (eV): 7.55Osc. strength : 3.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 105a -0.2388 11.5
91a -8.3345 106a -0.1378 1.69
91a -8.3345 107a 0.0875 19.35
94a -7.3489 114a 0.7909 3.84
99a -6.3147 123a 1.8022 4.61
99a -6.3147 124a 1.9022 2.86
99a -6.3147 126a 2.0398 5.18
100a -6.0989 127a 2.1841 30.12
100a -6.0989 131a 2.3958 2.5

179 singlet∆E (eV): 7.57Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5427 105a -0.2388 7.8
93a -7.4042 111a 0.6266 1.21
93a -7.4042 112a 0.6714 3.65
93a -7.4042 114a 0.7909 3.67
94a -7.3489 111a 0.6266 2.05
94a -7.3489 112a 0.6714 6.53
94a -7.3489 114a 0.7909 13.82
94a -7.3489 116a 0.9892 1.35
99a -6.3147 124a 1.9022 17.37
99a -6.3147 125a 2.0070 6.23

180 singlet∆E (eV): 7.58Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4226 104a -0.5213 2.15
88a -9.4226 105a -0.2388 10.31
89a -8.5427 105a -0.2388 4.17
91a -8.3345 107a 0.0875 10.82
93a -7.4042 112a 0.6714 1.41
93a -7.4042 113a 0.7670 2.38
93a -7.4042 114a 0.7909 1.78
94a -7.3489 112a 0.6714 2.98
94a -7.3489 114a 0.7909 1.74
95a -7.1473 116a 0.9892 3.42

181 singlet∆E (eV): 7.58Osc. strength : 2.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4226 105a -0.2388 2.29
89a -8.5427 105a -0.2388 20.84
91a -8.3345 107a 0.0875 6.54
93a -7.4042 112a 0.6714 2.57
93a -7.4042 114a 0.7909 5.98
94a -7.3489 112a 0.6714 1.5
94a -7.3489 114a 0.7909 5.27
95a -7.1473 117a 1.0348 1.05
97a -6.6936 121a 1.5950 1.19
97a -6.6936 122a 1.6509 2.32

182 singlet∆E (eV): 7.59Osc. strength : 4.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4226 104a -0.5213 1.2
88a -9.4226 105a -0.2388 4.91
89a -8.5427 105a -0.2388 13.34
93a -7.4042 114a 0.7909 1.13
93a -7.4042 117a 1.0348 1.26
94a -7.3489 117a 1.0348 1.22
96a -6.7150 117a 1.0348 1.21
96a -6.7150 121a 1.5950 2.36
96a -6.7150 122a 1.6509 6.38
97a -6.6936 116a 0.9892 2.12

183 singlet∆E (eV): 7.61Osc. strength : 4.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4226 104a -0.5213 1.11
88a -9.4226 105a -0.2388 4.39
89a -8.5427 105a -0.2388 13.3
91a -8.3345 107a 0.0875 1.86
93a -7.4042 114a 0.7909 1.27
93a -7.4042 116a 0.9892 1.51
93a -7.4042 117a 1.0348 3.89
94a -7.3489 113a 0.7670 1.86
94a -7.3489 114a 0.7909 3.53
94a -7.3489 117a 1.0348 1.95

184 singlet∆E (eV): 7.63Osc. strength : 2.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4226 101a -1.0957 1.44
92a -8.3023 107a 0.0875 2.76
93a -7.4042 112a 0.6714 1.5
93a -7.4042 113a 0.7670 2.65
93a -7.4042 114a 0.7909 1.15
93a -7.4042 116a 0.9892 2.44
93a -7.4042 117a 1.0348 21.2
94a -7.3489 116a 0.9892 3.07
94a -7.3489 117a 1.0348 20.43
95a -7.1473 117a 1.0348 1.4

185 singlet∆E (eV): 7.64Osc. strength : 1.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4042 111a 0.6266 1.34
93a -7.4042 112a 0.6714 1.9
93a -7.4042 113a 0.7670 25.31
93a -7.4042 115a 0.9367 1.65
94a -7.3489 111a 0.6266 1.11
94a -7.3489 113a 0.7670 24.38
94a -7.3489 115a 0.9367 2.03
95a -7.1473 113a 0.7670 3.81
95a -7.1473 115a 0.9367 1.81
95a -7.1473 117a 1.0348 2.91

186 singlet∆E (eV): 7.65Osc. strength : 4.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4226 101a -1.0957 1.89
92a -8.3023 107a 0.0875 13.17
93a -7.4042 113a 0.7670 2.04
93a -7.4042 114a 0.7909 4.04
93a -7.4042 116a 0.9892 1.22
93a -7.4042 117a 1.0348 1.52
94a -7.3489 113a 0.7670 2.98
94a -7.3489 117a 1.0348 1.32
95a -7.1473 116a 0.9892 1.17
97a -6.6936 122a 1.6509 1.06

187 singlet∆E (eV): 7.66Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4775 101a -1.0957 2.16
88a -9.4226 101a -1.0957 61.08
88a -9.4226 105a -0.2388 1.97
88a -9.4226 107a 0.0875 2.05
92a -8.3023 107a 0.0875 3.84
99a -6.3147 124a 1.9022 1.1
99a -6.3147 125a 2.0070 1.47
99a -6.3147 126a 2.0398 1.31
100a -6.0989 128a 2.2547 6.25
100a -6.0989 129a 2.2650 1.82

188 singlet∆E (eV): 7.66Osc. strength : 1.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4226 101a -1.0957 7.22
93a -7.4042 114a 0.7909 4.88
98a -6.6345 121a 1.5950 1.44
98a -6.6345 122a 1.6509 5.93
98a -6.6345 123a 1.8022 4.82
98a -6.6345 126a 2.0398 1.02
99a -6.3147 125a 2.0070 1.92
100a -6.0989 128a 2.2547 4.01
100a -6.0989 129a 2.2650 46.78

189 singlet∆E (eV): 7.67Osc. strength : 4.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4226 101a -1.0957 12.38
92a -8.3023 106a -0.1378 1.04
92a -8.3023 107a 0.0875 41.07
93a -7.4042 114a 0.7909 2.23
94a -7.3489 113a 0.7670 1.02
96a -6.7150 121a 1.5950 3.69
96a -6.7150 124a 1.9022 1.6
97a -6.6936 119a 1.2680 1.25
97a -6.6936 124a 1.9022 1.41
98a -6.6345 121a 1.5950 1.16

190 singlet∆E (eV): 7.68Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4226 101a -1.0957 1.59
92a -8.3023 107a 0.0875 20.36
93a -7.4042 114a 0.7909 1.05
94a -7.3489 113a 0.7670 1.9
94a -7.3489 115a 0.9367 1.84
94a -7.3489 116a 0.9892 1.07
95a -7.1473 115a 0.9367 2.16
95a -7.1473 116a 0.9892 2.41
95a -7.1473 117a 1.0348 1.54
95a -7.1473 118a 1.2235 1.35

191 singlet∆E (eV): 7.69Osc. strength : 4.34E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4775 101a -1.0957 2.44
93a -7.4042 114a 0.7909 1.02
94a -7.3489 115a 0.9367 2.02
95a -7.1473 115a 0.9367 2.24
95a -7.1473 117a 1.0348 1.77
96a -6.7150 117a 1.0348 1.55
96a -6.7150 120a 1.3158 1.35
96a -6.7150 121a 1.5950 9.29
96a -6.7150 124a 1.9022 2.18
96a -6.7150 130a 2.3300 1.34

192 singlet∆E (eV): 7.69Osc. strength : 1.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4775 101a -1.0957 67.97
88a -9.4226 101a -1.0957 2.57
93a -7.4042 114a 0.7909 1.18
96a -6.7150 124a 1.9022 1.13
97a -6.6936 121a 1.5950 1.56
98a -6.6345 122a 1.6509 2.28
99a -6.3147 127a 2.1841 1.06
100a -6.0989 130a 2.3300 3.64

193 singlet∆E (eV): 7.70Osc. strength : 8.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4775 101a -1.0957 1.56
90a -8.3869 107a 0.0875 18.63
92a -8.3023 107a 0.0875 3.37
93a -7.4042 114a 0.7909 1.53
94a -7.3489 115a 0.9367 8.58
94a -7.3489 116a 0.9892 2.99
94a -7.3489 117a 1.0348 2.05
95a -7.1473 112a 0.6714 1.52
95a -7.1473 115a 0.9367 6.41
95a -7.1473 116a 0.9892 2.15

194 singlet∆E (eV): 7.70Osc. strength : 9.64E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4775 101a -1.0957 5.45
92a -8.3023 108a 0.1166 1.36
96a -6.7150 118a 1.2235 1.99
96a -6.7150 119a 1.2680 7.47
96a -6.7150 122a 1.6509 2.06
96a -6.7150 123a 1.8022 2.87
96a -6.7150 124a 1.9022 5.35
97a -6.6936 116a 0.9892 1.9
97a -6.6936 118a 1.2235 3.94
97a -6.6936 119a 1.2680 5.17

195 singlet∆E (eV): 7.71Osc. strength : 8.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4775 101a -1.0957 2.04
90a -8.3869 107a 0.0875 1.11
96a -6.7150 121a 1.5950 5.82
98a -6.6345 121a 1.5950 17.41
98a -6.6345 122a 1.6509 5.48
98a -6.6345 123a 1.8022 1.23
99a -6.3147 124a 1.9022 5.1
99a -6.3147 125a 2.0070 2.17
99a -6.3147 126a 2.0398 10.55
100a -6.0989 128a 2.2547 21.62

196 singlet∆E (eV): 7.72Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4775 101a -1.0957 6.42
90a -8.3869 107a 0.0875 2.36
96a -6.7150 121a 1.5950 8.66
96a -6.7150 122a 1.6509 1.4
96a -6.7150 124a 1.9022 1.18
97a -6.6936 119a 1.2680 3.56
97a -6.6936 124a 1.9022 1.81
98a -6.6345 122a 1.6509 32.65
99a -6.3147 123a 1.8022 1.29
99a -6.3147 124a 1.9022 5.63

197 singlet∆E (eV): 7.73Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4775 101a -1.0957 2.88
90a -8.3869 106a -0.1378 1.27
90a -8.3869 107a 0.0875 44.11
90a -8.3869 108a 0.1166 1.4
93a -7.4042 114a 0.7909 2.74
93a -7.4042 117a 1.0348 1.34
94a -7.3489 113a 0.7670 1.35
94a -7.3489 115a 0.9367 1.79
95a -7.1473 115a 0.9367 2.39
95a -7.1473 116a 0.9892 1.97

198 singlet∆E (eV): 7.74Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3869 107a 0.0875 13.88
94a -7.3489 112a 0.6714 1.39
94a -7.3489 114a 0.7909 3.92
94a -7.3489 115a 0.9367 2.82
94a -7.3489 116a 0.9892 2.9
95a -7.1473 115a 0.9367 1.16
95a -7.1473 116a 0.9892 3.22
95a -7.1473 118a 1.2235 1.06
95a -7.1473 120a 1.3158 1.84
98a -6.6345 121a 1.5950 1.28

199 singlet∆E (eV): 7.77Osc. strength : 3.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3869 107a 0.0875 1.87
92a -8.3023 108a 0.1166 2.84
93a -7.4042 112a 0.6714 3.8
93a -7.4042 113a 0.7670 1.2
93a -7.4042 116a 0.9892 8.66
93a -7.4042 117a 1.0348 6.62
93a -7.4042 119a 1.2680 1.03
94a -7.3489 112a 0.6714 2.84
94a -7.3489 114a 0.7909 5.47
94a -7.3489 116a 0.9892 5.48

200 singlet∆E (eV): 7.78Osc. strength : 1.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3345 108a 0.1166 1.11
92a -8.3023 106a -0.1378 4.81
92a -8.3023 108a 0.1166 73.04
92a -8.3023 110a 0.4321 1.08
92a -8.3023 112a 0.6714 2.01
95a -7.1473 118a 1.2235 1.05
97a -6.6936 121a 1.5950 1.5
100a -6.0989 128a 2.2547 1.06
100a -6.0989 130a 2.3300 1.69

Final results

Total Energy -1929.39111874 Eh
Final Single Point Energy -1929.29799478
CPCM Dielectric -0.08166086 Eh
Nuclear Repulsion 2659.36839641 Eh

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