GENERAL INFO

Title: /Principal_dataset/3i 3i-f-anion_dmso__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328719
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C13H8N6O2S3
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge -4

Bond distances

Atom1 Atom2 Distance
S1 C21 1.759174
S2 C19 1.757430
H3 C11 1.081100
N4 H26 1.008809
N4 H27 1.028873
N4 C22 1.375878
N5 H28 1.034872
N5 C16 1.363662
N5 H29 1.008281
O6 C25 1.264154
O7 C15 1.267854
C8 H30 1.095759
C8 C14 1.515099
C8 C24 1.516477
C8 C12 1.505648
C9 C11 1.363442
C9 H31 1.083948
C9 C10 1.419661
C10 H32 1.082221
C10 C12 1.365602
C11 S13 1.711107
C12 S13 1.722042
C14 C15 1.429915
C14 C16 1.392132
C15 N17 1.367459
C16 N18 1.348764
N17 C19 1.334855
N18 C19 1.341665
N20 C22 1.345601
N20 C21 1.342930
C21 N23 1.332979
C22 C24 1.392847
N23 C25 1.369796
C24 C25 1.430194

Solvation input

CPCM Dielectric -0.86706813Eh

Parameters:
Epsilon 46.8260
Refrac 1.4170
Epsilon function type CPCM

Radii (Å):
S 2.4900
H 1.2000
N 1.8900
O 2.2940
C 1.8500

Total SCF energy

Value Units
Total Energy -2172.98225864 Eh
Nuclear Repulsion 2448.70032053 Eh
Electronic Energy -4621.68257917 Eh
One Electron Energy -7949.24550248 Eh
Two Electron Energy 3327.56292331 Eh
Potential Energy -4338.53264620 Eh
Kinetic Energy 2165.55038756 Eh
Virial Ratio 2.00343186

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 6.06873 -3.27895 2.78978
y 0.03103 0.69224 0.72327
z 8.82868 -0.54034 8.28834
μ [Debye] 22.30457

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 -79.856759 0.00 0 0.0000
1 singlet -79.720778 3.70 29844 335.076 6.90E-03 -2.61E-01 6.46E-02 5.91E-02 2.76E-01
2 singlet -79.715774 3.84 30942 323.185 2.84E-02 -4.98E-01 1.92E-01 1.30E-01 5.50E-01
3 singlet -79.709839 4.00 32245 310.129 8.18E-02 -2.58E-01 7.77E-02 -8.73E-01 9.14E-01
4 singlet -79.705650 4.11 33164 301.532 3.88E-02 1.38E-01 5.88E-01 -1.39E-01 6.20E-01
5 singlet -79.705576 4.11 33181 301.383 4.47E-02 2.29E-01 6.17E-01 1.02E-01 6.66E-01
6 singlet -79.703241 4.18 33693 296.799 2.37E-02 -1.23E-01 -1.40E-01 -4.43E-01 4.81E-01
7 singlet -79.701682 4.22 34035 293.817 1.71E-01 -1.25 2.71E-01 1.17E-01 1.28
8 singlet -79.700569 4.25 34280 291.722 3.78E-03 1.60E-01 8.32E-02 5.95E-02 1.90E-01
9 singlet -79.699211 4.29 34578 289.207 1.89E-02 3.82E-01 -1.72E-01 -7.08E-02 4.25E-01
10 singlet -79.699016 4.29 34620 288.849 3.05E-01 1.52 -5.39E-01 -5.22E-01 1.70
11 singlet -79.696897 4.35 35085 285.021 1.17E-01 8.88E-01 -2.22E-01 -5.15E-01 1.05
12 singlet -79.694662 4.41 35576 281.092 1.97E-02 1.03E-01 -3.15E-02 -4.13E-01 4.27E-01
13 singlet -79.694420 4.42 35629 280.672 2.48E-03 1.03E-01 1.09E-01 -1.65E-02 1.51E-01
14 singlet -79.694084 4.43 35703 280.092 5.88E-03 -1.92E-01 1.13E-01 -6.65E-02 2.32E-01
15 singlet -79.693554 4.44 35819 279.184 4.43E-02 -6.01E-01 1.86E-01 1.03E-01 6.38E-01
16 singlet -79.690836 4.51 36416 274.609 1.48E-01 -2.27E-01 -9.41E-02 -1.13 1.15
17 singlet -79.688146 4.59 37006 270.229 1.87E-02 2.30E-01 3.26E-01 8.19E-02 4.08E-01
18 singlet -79.687998 4.59 37038 269.992 2.36E-02 7.43E-02 4.49E-01 -4.87E-02 4.58E-01
19 singlet -79.687757 4.60 37091 269.607 9.09E-03 1.32E-01 5.29E-02 2.45E-01 2.84E-01
20 singlet -79.686581 4.63 37350 267.743 1.94E-03 3.35E-02 1.93E-02 -1.24E-01 1.30E-01
21 singlet -79.685004 4.67 37696 265.285 1.11E-02 3.29E-02 -1.25E-01 2.83E-01 3.12E-01
22 singlet -79.683264 4.72 38077 262.625 3.90E-02 -8.86E-03 2.65E-01 -5.16E-01 5.81E-01
23 singlet -79.682841 4.73 38170 261.987 4.58E-03 1.68E-01 -1.06E-01 -2.50E-03 1.98E-01
24 singlet -79.682385 4.74 38270 261.301 2.12E-03 1.24E-01 4.36E-03 -5.29E-02 1.35E-01
25 singlet -79.682016 4.75 38351 260.750 8.44E-04 -1.17E-02 -2.05E-02 -8.17E-02 8.51E-02
26 singlet -79.681066 4.78 38560 259.340 7.20E-04 7.37E-02 -9.48E-03 -2.50E-02 7.84E-02
27 singlet -79.679803 4.82 38837 257.488 1.17E-02 -1.18E-01 -2.30E-01 -1.79E-01 3.15E-01
28 singlet -79.679241 4.83 38960 256.674 3.81E-02 -5.45E-01 -1.43E-01 6.23E-02 5.67E-01
29 singlet -79.678847 4.84 39047 256.105 4.41E-02 -5.47E-01 2.07E-01 1.70E-01 6.10E-01
30 singlet -79.678649 4.85 39090 255.820 2.14E-02 -1.19E-01 3.34E-01 -2.33E-01 4.25E-01
31 singlet -79.678202 4.86 39188 255.180 2.61E-02 -7.19E-02 2.89E-01 3.61E-01 4.68E-01
32 singlet -79.677633 4.87 39313 254.369 8.33E-03 -7.55E-03 2.48E-01 -9.03E-02 2.64E-01
33 singlet -79.677427 4.88 39359 254.077 1.81E-03 6.88E-02 3.49E-02 -9.58E-02 1.23E-01
34 singlet -79.677084 4.89 39434 253.592 1.82E-02 2.38E-01 -3.07E-01 -3.99E-02 3.90E-01
35 singlet -79.676889 4.89 39477 253.317 1.00E-03 2.53E-02 8.11E-02 3.40E-02 9.15E-02
36 singlet -79.675885 4.92 39697 251.911 4.53E-02 -2.67E-01 3.63E-01 4.15E-01 6.13E-01
37 singlet -79.675185 4.94 39851 250.939 2.52E-02 -1.49E-01 -7.83E-03 -4.31E-01 4.57E-01
38 singlet -79.674930 4.95 39907 250.588 2.37E-02 3.80E-01 -1.35E-01 -1.81E-01 4.42E-01
39 singlet -79.674117 4.97 40085 249.472 6.13E-02 6.79E-01 -1.94E-02 -2.04E-01 7.10E-01
40 singlet -79.673414 4.99 40239 248.516 1.19E-02 2.14E-01 -1.31E-01 -1.86E-01 3.12E-01
41 singlet -79.672167 5.02 40513 246.837 6.61E-02 5.06E-02 3.18E-02 -7.30E-01 7.33E-01
42 singlet -79.671499 5.04 40660 245.947 1.81E-04 2.59E-02 -1.58E-02 -2.34E-02 3.83E-02
43 singlet -79.670997 5.05 40770 245.282 5.89E-02 6.49E-01 -2.29E-01 -2.87E-02 6.89E-01
44 singlet -79.670264 5.07 40931 244.318 4.15E-02 2.18E-01 1.54E-01 5.12E-01 5.78E-01
45 singlet -79.669967 5.08 40996 243.930 2.41E-02 -7.61E-02 1.11E-01 4.19E-01 4.40E-01
46 singlet -79.669655 5.09 41064 243.523 1.30E-02 2.74E-01 -9.55E-02 1.41E-01 3.23E-01
47 singlet -79.668457 5.12 41327 241.974 1.57E-02 -1.76E-01 4.40E-02 3.04E-01 3.54E-01
48 singlet -79.668080 5.13 41410 241.490 1.22E-03 5.97E-02 -5.47E-02 5.65E-02 9.87E-02
49 singlet -79.667481 5.15 41541 240.726 2.81E-02 -3.97E-01 1.13E-01 -2.29E-01 4.72E-01
50 singlet -79.667038 5.16 41639 240.163 1.52E-02 -3.01E-01 -1.71E-01 -8.40E-04 3.47E-01
51 singlet -79.666525 5.18 41751 239.516 1.80E-02 -1.67E-01 2.93E-01 -1.67E-01 3.77E-01
52 singlet -79.666242 5.18 41813 239.160 1.57E-02 1.56E-01 -2.05E-01 2.39E-01 3.52E-01
53 singlet -79.665850 5.19 41899 238.670 4.24E-02 -1.19E-01 -3.27E-01 -4.60E-01 5.77E-01
54 singlet -79.665506 5.20 41975 238.240 1.26E-03 -9.17E-02 -2.09E-02 -3.31E-02 9.97E-02
55 singlet -79.665392 5.21 42000 238.097 5.66E-04 4.35E-02 5.01E-02 -5.25E-03 6.66E-02
56 singlet -79.664577 5.23 42179 237.088 7.41E-03 -2.22E-01 7.44E-02 5.30E-02 2.40E-01
57 singlet -79.663770 5.25 42356 236.097 3.91E-03 -2.16E-02 1.45E-01 9.39E-02 1.74E-01
58 singlet -79.663541 5.26 42406 235.817 2.48E-02 3.57E-01 -3.83E-02 -2.51E-01 4.38E-01
59 singlet -79.662824 5.28 42564 234.945 1.13E-02 2.46E-01 1.62E-01 -1.87E-02 2.95E-01
60 singlet -79.662285 5.29 42682 234.293 2.42E-02 -3.38E-01 2.65E-01 -4.15E-02 4.32E-01
61 singlet -79.662159 5.30 42710 234.142 7.99E-03 -1.81E-01 2.86E-02 -1.66E-01 2.48E-01
62 singlet -79.661737 5.31 42802 233.636 3.66E-03 -9.04E-02 -8.89E-02 1.10E-01 1.67E-01
63 singlet -79.661536 5.31 42846 233.395 5.23E-04 5.43E-02 -1.85E-02 2.68E-02 6.34E-02
64 singlet -79.660934 5.33 42978 232.677 8.35E-03 9.62E-02 -2.14E-01 -9.44E-02 2.53E-01
65 singlet -79.660775 5.33 43013 232.488 2.11E-02 -2.69E-01 1.59E-01 -2.52E-01 4.01E-01
66 singlet -79.660552 5.34 43062 232.224 2.65E-02 2.36E-01 2.29E-01 3.07E-01 4.50E-01
67 singlet -79.660390 5.34 43098 232.032 2.21E-02 -3.95E-01 -1.02E-01 -4.30E-02 4.11E-01
68 singlet -79.659992 5.35 43185 231.563 1.82E-03 -5.33E-02 5.68E-02 8.85E-02 1.17E-01
69 singlet -79.659628 5.36 43265 231.136 2.80E-02 -2.18E-01 -4.01E-01 -6.08E-02 4.61E-01
70 singlet -79.659110 5.38 43379 230.530 3.16E-03 -4.13E-02 -6.93E-02 -1.32E-01 1.54E-01
71 singlet -79.658565 5.39 43498 229.897 2.23E-02 -1.13E-01 -1.68E-01 3.57E-01 4.11E-01
72 singlet -79.658361 5.40 43543 229.660 8.54E-03 -1.55E-01 -1.56E-01 -1.25E-01 2.54E-01
73 singlet -79.657946 5.41 43634 229.181 2.00E-02 -3.56E-01 -1.03E-01 1.15E-01 3.88E-01
74 singlet -79.657653 5.42 43698 228.843 3.02E-02 3.15E-01 3.54E-01 -5.15E-02 4.77E-01
75 singlet -79.657442 5.42 43745 228.601 2.80E-03 8.22E-02 -5.98E-03 1.19E-01 1.45E-01
76 singlet -79.656906 5.44 43862 227.988 2.44E-02 1.94E-01 3.81E-01 -9.15E-03 4.28E-01
77 singlet -79.656670 5.44 43914 227.719 2.38E-02 1.03E-01 3.84E-01 -1.42E-01 4.23E-01
78 singlet -79.656618 5.45 43926 227.660 1.73E-03 -7.93E-02 -4.44E-03 8.16E-02 1.13E-01
79 singlet -79.656259 5.46 44004 227.252 9.98E-03 2.62E-01 1.12E-02 -7.61E-02 2.73E-01
80 singlet -79.655363 5.48 44201 226.241 1.34E-02 2.13E-01 -1.46E-01 -1.81E-01 3.16E-01
81 singlet -79.654841 5.49 44316 225.657 3.24E-02 4.39E-01 1.59E-01 -1.49E-01 4.90E-01
82 singlet -79.654455 5.50 44400 225.226 2.66E-03 3.75E-03 2.57E-02 -1.38E-01 1.40E-01
83 singlet -79.654129 5.51 44472 224.863 2.55E-02 3.29E-01 2.83E-01 -2.08E-02 4.35E-01
84 singlet -79.653687 5.53 44569 224.374 2.26E-03 2.06E-02 4.49E-02 -1.19E-01 1.29E-01
85 singlet -79.653572 5.53 44594 224.247 1.87E-03 2.92E-02 -7.46E-02 8.62E-02 1.17E-01
86 singlet -79.653070 5.54 44704 223.695 4.71E-03 4.82E-02 -6.21E-02 -1.68E-01 1.86E-01
87 singlet -79.652926 5.55 44736 223.537 8.13E-03 -2.77E-03 2.32E-01 7.70E-02 2.44E-01
88 singlet -79.652716 5.55 44782 223.306 4.01E-04 1.78E-02 5.08E-02 7.10E-03 5.43E-02
89 singlet -79.652272 5.56 44879 222.822 2.04E-02 3.11E-01 -2.28E-01 2.78E-02 3.87E-01
90 singlet -79.651949 5.57 44950 222.470 1.04E-02 1.95E-02 1.62E-01 -2.23E-01 2.77E-01
91 singlet -79.651202 5.59 45114 221.661 5.25E-03 -3.83E-02 -1.36E-01 -1.35E-01 1.95E-01
92 singlet -79.650968 5.60 45166 221.409 7.53E-03 -1.78E-01 -1.04E-01 -1.10E-01 2.34E-01
93 singlet -79.650708 5.61 45223 221.130 5.92E-03 -1.77E-01 -9.69E-02 -4.75E-02 2.07E-01
94 singlet -79.650492 5.61 45270 220.899 1.47E-02 -3.10E-01 -1.53E-02 1.04E-01 3.28E-01
95 singlet -79.650123 5.62 45351 220.504 1.18E-02 2.87E-01 -1.53E-02 5.60E-02 2.93E-01
96 singlet -79.649945 5.63 45390 220.314 1.36E-02 -3.11E-01 -3.47E-02 2.20E-02 3.14E-01
97 singlet -79.649745 5.63 45434 220.101 2.74E-02 -3.78E-01 -2.18E-01 8.99E-02 4.46E-01
98 singlet -79.649470 5.64 45494 219.810 3.64E-03 7.59E-02 1.41E-01 2.69E-02 1.62E-01
99 singlet -79.649304 5.65 45531 219.634 1.04E-02 1.53E-01 1.05E-01 -2.01E-01 2.74E-01
100 singlet -79.648931 5.66 45613 219.239 2.78E-02 -2.52E-01 1.94E-01 3.15E-01 4.48E-01
101 singlet -79.648470 5.67 45714 218.754 3.44E-02 4.83E-01 -6.52E-02 -1.00E-01 4.97E-01
102 singlet -79.648248 5.67 45763 218.521 6.67E-03 -1.79E-01 -3.44E-02 -1.20E-01 2.19E-01
103 singlet -79.647994 5.68 45818 218.255 1.55E-02 -2.07E-01 2.55E-01 5.92E-02 3.33E-01
104 singlet -79.647789 5.69 45863 218.042 1.40E-02 -2.86E-01 4.63E-02 1.29E-01 3.17E-01
105 singlet -79.647433 5.70 45941 217.671 3.61E-02 5.02E-01 -2.33E-02 7.93E-02 5.09E-01
106 singlet -79.647137 5.70 46006 217.364 7.42E-03 -7.80E-02 -1.25E-01 -1.76E-01 2.30E-01
107 singlet -79.646953 5.71 46047 217.172 3.02E-03 -9.50E-02 8.00E-02 7.86E-02 1.47E-01
108 singlet -79.646491 5.72 46148 216.695 5.92E-03 -1.08E-01 -1.65E-02 1.74E-01 2.05E-01
109 singlet -79.646284 5.73 46194 216.482 1.60E-02 -3.36E-01 2.77E-02 -1.63E-02 3.37E-01
110 singlet -79.646143 5.73 46225 216.337 3.50E-03 -1.56E-01 1.77E-02 2.37E-03 1.57E-01
111 singlet -79.645620 5.75 46339 215.801 1.16E-02 -5.40E-02 2.11E-01 1.88E-01 2.88E-01
112 singlet -79.644970 5.76 46482 215.139 2.58E-02 -1.12E-01 4.02E-01 -9.18E-02 4.27E-01
113 singlet -79.644837 5.77 46511 215.004 9.21E-03 1.89E-01 1.33E-01 1.07E-01 2.55E-01
114 singlet -79.644620 5.77 46559 214.784 1.01E-02 -1.98E-01 -1.35E-02 1.78E-01 2.67E-01
115 singlet -79.644259 5.78 46638 214.419 5.41E-03 -1.45E-01 1.00E-01 8.39E-02 1.95E-01
116 singlet -79.644081 5.79 46677 214.240 3.28E-02 1.03E-01 2.14E-02 4.69E-01 4.81E-01
117 singlet -79.643742 5.80 46751 213.899 3.01E-03 -6.19E-03 -2.87E-03 -1.45E-01 1.45E-01
118 singlet -79.643075 5.81 46898 213.232 2.56E-02 3.45E-01 -2.17E-01 -1.17E-01 4.24E-01
119 singlet -79.642799 5.82 46958 212.956 3.19E-03 1.22E-01 -4.72E-03 8.60E-02 1.49E-01
120 singlet -79.642535 5.83 47017 212.693 5.30E-03 1.59E-01 -8.75E-02 6.21E-02 1.92E-01
121 singlet -79.642193 5.84 47092 212.354 3.81E-02 4.41E-01 -2.06E-01 -1.69E-01 5.16E-01
122 singlet -79.641967 5.84 47141 212.131 6.75E-03 -6.23E-02 -2.08E-01 -4.49E-03 2.17E-01
123 singlet -79.641601 5.85 47221 211.771 9.72E-03 -1.45E-01 1.40E-01 1.63E-01 2.60E-01
124 singlet -79.641554 5.86 47232 211.724 2.09E-02 -1.20E-01 -1.01E-01 3.48E-01 3.82E-01
125 singlet -79.641163 5.87 47318 211.340 3.48E-02 -4.42E-01 -1.54E-01 -1.49E-01 4.92E-01
126 singlet -79.641038 5.87 47345 211.217 2.21E-02 -7.83E-02 -1.21E-01 -3.65E-01 3.92E-01
127 singlet -79.640764 5.88 47405 210.950 1.82E-03 2.34E-03 -8.40E-02 7.50E-02 1.12E-01
128 singlet -79.640553 5.88 47451 210.744 9.13E-02 6.24E-01 -3.48E-02 -4.93E-01 7.96E-01
129 singlet -79.640265 5.89 47515 210.463 2.89E-02 2.01E-01 3.95E-01 -5.89E-02 4.47E-01
130 singlet -79.640006 5.90 47571 210.212 6.29E-02 -5.67E-01 2.35E-01 2.42E-01 6.60E-01
131 singlet -79.639372 5.92 47711 209.599 1.08E-02 1.35E-01 -1.52E-01 -1.83E-01 2.74E-01
132 singlet -79.639261 5.92 47735 209.492 1.87E-02 -2.02E-01 2.93E-01 -5.10E-02 3.60E-01
133 singlet -79.639000 5.93 47792 209.241 6.98E-03 -1.35E-01 -1.50E-01 -8.43E-02 2.19E-01
134 singlet -79.638525 5.94 47896 208.786 3.42E-02 2.26E-01 3.67E-01 -2.23E-01 4.85E-01
135 singlet -79.638260 5.95 47955 208.532 1.26E-02 -1.13E-01 1.48E-01 2.28E-01 2.95E-01
136 singlet -79.637925 5.95 48028 208.213 4.40E-02 -1.54E-01 -1.13E-01 -5.14E-01 5.49E-01
137 singlet -79.637745 5.96 48068 208.042 4.85E-03 1.16E-01 1.36E-01 -3.39E-02 1.82E-01
138 singlet -79.637212 5.97 48185 207.537 5.59E-03 8.67E-02 1.67E-01 5.23E-02 1.95E-01
139 singlet -79.636924 5.98 48248 207.265 1.91E-02 -3.50E-02 3.26E-01 1.49E-01 3.61E-01
140 singlet -79.636795 5.99 48276 207.143 6.61E-03 -1.15E-01 -1.38E-01 1.12E-01 2.12E-01
141 singlet -79.636735 5.99 48289 207.087 6.94E-03 6.94E-02 -5.57E-02 -1.98E-01 2.17E-01
142 singlet -79.636466 5.99 48348 206.834 1.36E-02 1.35E-01 -2.64E-01 -6.94E-02 3.04E-01
143 singlet -79.635972 6.01 48457 206.371 1.07E-02 -2.39E-01 6.81E-02 -1.06E-01 2.70E-01
144 singlet -79.635820 6.01 48490 206.230 9.77E-03 -6.66E-02 6.75E-02 2.39E-01 2.57E-01
145 singlet -79.635588 6.02 48541 206.013 5.39E-03 2.00E-02 1.74E-01 -7.48E-02 1.91E-01
146 singlet -79.635091 6.03 48650 205.551 2.34E-03 -7.90E-02 -3.19E-02 9.25E-02 1.25E-01
147 singlet -79.634951 6.04 48681 205.421 1.19E-02 2.83E-01 1.61E-02 -1.29E-02 2.84E-01
148 singlet -79.634529 6.05 48774 205.031 2.46E-03 -7.84E-02 8.19E-02 6.16E-02 1.29E-01
149 singlet -79.634222 6.06 48841 204.748 2.09E-02 3.25E-01 8.51E-02 -1.65E-01 3.75E-01
150 singlet -79.634085 6.06 48871 204.623 5.26E-03 -9.45E-03 1.79E-01 5.53E-02 1.88E-01
151 singlet -79.633859 6.07 48921 204.415 9.30E-03 -6.61E-02 -1.99E-01 1.35E-01 2.50E-01
152 singlet -79.633574 6.07 48983 204.154 1.19E-02 -2.30E-01 1.42E-01 -8.17E-02 2.82E-01
153 singlet -79.633477 6.08 49004 204.066 1.75E-02 -5.51E-02 -2.33E-01 -2.45E-01 3.43E-01
154 singlet -79.633346 6.08 49033 203.945 1.94E-02 -2.47E-01 -2.20E-01 -1.44E-01 3.61E-01
155 singlet -79.633226 6.08 49060 203.836 2.62E-02 -2.88E-01 -2.97E-01 6.42E-02 4.19E-01
156 singlet -79.632987 6.09 49112 203.619 3.30E-03 -3.97E-02 1.05E-01 -9.73E-02 1.48E-01
157 singlet -79.632609 6.10 49195 203.275 5.76E-03 -1.36E-01 7.48E-02 -1.20E-01 1.96E-01
158 singlet -79.632492 6.10 49221 203.169 1.81E-02 -3.07E-01 -1.48E-01 -6.56E-02 3.48E-01
159 singlet -79.632167 6.11 49292 202.875 2.49E-03 1.03E-01 -6.10E-02 4.63E-02 1.28E-01
160 singlet -79.632098 6.11 49307 202.812 3.19E-03 9.74E-02 3.01E-02 -1.04E-01 1.46E-01
161 singlet -79.631841 6.12 49364 202.581 2.52E-02 2.69E-01 -2.69E-01 -1.51E-01 4.10E-01
162 singlet -79.631571 6.13 49423 202.338 4.55E-02 -7.01E-02 -5.08E-01 -1.99E-01 5.51E-01
163 singlet -79.631419 6.13 49456 202.201 5.36E-02 -1.77E-02 -5.93E-01 -6.69E-02 5.97E-01
164 singlet -79.631109 6.14 49524 201.924 1.25E-02 -1.10E-01 8.54E-02 -2.52E-01 2.88E-01
165 singlet -79.630819 6.15 49588 201.665 1.74E-02 1.33E-01 1.78E-01 -2.56E-01 3.40E-01
166 singlet -79.630624 6.15 49631 201.490 1.25E-02 1.84E-01 2.20E-01 -2.20E-02 2.88E-01
167 singlet -79.630454 6.16 49668 201.340 9.34E-03 -2.06E-01 -1.12E-01 8.26E-02 2.48E-01
168 singlet -79.630053 6.17 49756 200.983 1.89E-02 -3.03E-01 -2.77E-02 1.81E-01 3.54E-01
169 singlet -79.629674 6.18 49839 200.648 8.34E-03 1.84E-01 -1.20E-01 -8.21E-02 2.34E-01
170 singlet -79.629518 6.18 49873 200.510 1.72E-02 8.41E-02 2.13E-01 -2.47E-01 3.37E-01
171 singlet -79.629187 6.19 49946 200.218 1.24E-02 -1.63E-01 -1.88E-01 1.40E-01 2.86E-01
172 singlet -79.629036 6.20 49979 200.085 4.97E-02 -1.28E-01 -5.52E-01 -7.13E-02 5.72E-01
173 singlet -79.628918 6.20 50005 199.981 9.76E-03 2.04E-01 -1.37E-01 5.77E-02 2.53E-01
174 singlet -79.628672 6.21 50059 199.766 7.12E-03 4.65E-02 4.89E-02 2.05E-01 2.16E-01
175 singlet -79.628475 6.21 50102 199.594 3.43E-02 -3.36E-01 -3.24E-01 8.06E-02 4.74E-01
176 singlet -79.628312 6.22 50138 199.452 5.12E-03 5.64E-03 1.37E-01 1.21E-01 1.83E-01
177 singlet -79.628016 6.22 50203 199.193 1.57E-02 2.18E-01 -2.35E-01 2.07E-02 3.21E-01
178 singlet -79.627917 6.23 50225 199.107 5.19E-03 1.60E-01 -8.25E-02 -3.89E-02 1.84E-01
179 singlet -79.627705 6.23 50271 198.923 4.10E-02 -4.59E-01 2.07E-01 1.20E-01 5.18E-01
180 singlet -79.627567 6.24 50302 198.803 2.23E-02 -3.09E-01 -1.75E-01 1.41E-01 3.82E-01
181 singlet -79.627084 6.25 50407 198.385 1.09E-02 -1.49E-01 -2.20E-01 -1.74E-02 2.67E-01
182 singlet -79.626958 6.25 50435 198.276 1.39E-01 -1.57E-01 -9.30E-01 -1.31E-01 9.53E-01
183 singlet -79.626483 6.27 50539 197.867 1.38E-02 -1.06E-01 2.49E-01 1.29E-01 3.00E-01
184 singlet -79.626068 6.28 50630 197.512 6.35E-02 9.43E-02 -5.83E-01 -2.52E-01 6.42E-01
185 singlet -79.625883 6.28 50671 197.353 2.15E-02 -3.18E-01 1.51E-01 1.24E-01 3.74E-01
186 singlet -79.625711 6.29 50709 197.206 1.12E-02 -5.17E-03 -2.59E-01 -7.41E-02 2.69E-01
187 singlet -79.625374 6.30 50783 196.919 8.01E-03 2.18E-01 2.38E-02 -6.09E-02 2.27E-01
188 singlet -79.625041 6.31 50856 196.636 9.67E-03 -1.93E-02 -2.47E-01 3.37E-02 2.50E-01
189 singlet -79.625018 6.31 50861 196.617 1.95E-02 1.88E-01 2.85E-01 9.62E-02 3.55E-01
190 singlet -79.624580 6.32 50957 196.246 2.37E-02 -3.02E-01 2.97E-02 2.47E-01 3.91E-01
191 singlet -79.624481 6.32 50979 196.161 8.98E-03 -2.37E-01 3.93E-02 -6.74E-03 2.40E-01
192 singlet -79.624115 6.33 51059 195.853 6.63E-03 1.70E-01 -2.49E-03 1.16E-01 2.06E-01
193 singlet -79.623940 6.34 51098 195.706 2.10E-02 -1.59E-01 -3.29E-01 -3.79E-02 3.68E-01
194 singlet -79.623647 6.34 51162 195.460 4.27E-03 1.20E-01 -1.11E-01 -2.50E-02 1.65E-01
195 singlet -79.623195 6.36 51261 195.082 6.75E-03 -1.15E-01 1.72E-01 1.38E-02 2.08E-01
196 singlet -79.623100 6.36 51282 195.002 1.00E-02 -1.03E-01 -4.62E-02 -2.27E-01 2.53E-01
197 singlet -79.622689 6.37 51372 194.660 2.41E-02 2.99E-01 -2.54E-01 7.68E-03 3.93E-01
198 singlet -79.622430 6.38 51429 194.445 2.48E-02 -1.87E-01 -1.20E-01 -3.30E-01 3.98E-01
199 singlet -79.621973 6.39 51529 194.066 5.01E-02 -3.43E-01 -3.50E-01 -2.81E-01 5.65E-01
200 singlet -79.621827 6.39 51561 193.946 2.34E-02 -1.77E-01 -3.32E-01 8.71E-02 3.87E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.70Osc. strength : 6.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.2718 98a 0.1242 2.2
97a -4.3498 98a 0.1242 94.03
97a -4.3498 99a 0.2387 2.06

2 singlet∆E (eV): 3.84Osc. strength : 2.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -4.7163 100a 0.4796 4.57
96a -4.7163 101a 0.5196 1.82
97a -4.3498 98a 0.1242 1.32
97a -4.3498 99a 0.2387 81.89
97a -4.3498 100a 0.4796 1.73
97a -4.3498 101a 0.5196 5.33

3 singlet∆E (eV): 4.00Osc. strength : 8.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7455 99a 0.2387 1.2
96a -4.7163 98a 0.1242 7.61
96a -4.7163 99a 0.2387 20.23
96a -4.7163 100a 0.4796 1.39
96a -4.7163 101a 0.5196 3.17
96a -4.7163 105a 0.9188 1.03
97a -4.3498 100a 0.4796 42.93
97a -4.3498 101a 0.5196 15.98

4 singlet∆E (eV): 4.11Osc. strength : 3.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.7368 98a 0.1242 10.44
95a -4.7368 99a 0.2387 33.28
95a -4.7368 100a 0.4796 11.22
95a -4.7368 101a 0.5196 34.71
95a -4.7368 104a 0.8851 2.62
95a -4.7368 105a 0.9188 3.22

5 singlet∆E (eV): 4.11Osc. strength : 4.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7455 98a 0.1242 12.29
94a -4.7455 99a 0.2387 30.09
94a -4.7455 100a 0.4796 37.98
94a -4.7455 102a 0.7181 2.82
94a -4.7455 103a 0.7664 1.81
94a -4.7455 104a 0.8851 1.1
94a -4.7455 105a 0.9188 3.71
96a -4.7163 98a 0.1242 1.03
96a -4.7163 99a 0.2387 2.6
96a -4.7163 100a 0.4796 2.33

6 singlet∆E (eV): 4.18Osc. strength : 2.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.7831 98a 0.1242 1.08
92a -5.4815 98a 0.1242 1.81
94a -4.7455 98a 0.1242 2.29
96a -4.7163 98a 0.1242 79.15
96a -4.7163 99a 0.2387 9.39
97a -4.3498 100a 0.4796 1.17

7 singlet∆E (eV): 4.22Osc. strength : 1.71E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.7368 98a 0.1242 4.66
95a -4.7368 99a 0.2387 1.31
95a -4.7368 103a 0.7664 2.29
95a -4.7368 107a 1.1300 1.05
96a -4.7163 101a 0.5196 1.34
96a -4.7163 104a 0.8851 2.37
97a -4.3498 99a 0.2387 5.26
97a -4.3498 100a 0.4796 14.37
97a -4.3498 101a 0.5196 33.1
97a -4.3498 102a 0.7181 1.09

8 singlet∆E (eV): 4.25Osc. strength : 3.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.7368 98a 0.1242 35.99
95a -4.7368 99a 0.2387 10.15
95a -4.7368 102a 0.7181 1.23
95a -4.7368 103a 0.7664 17.68
95a -4.7368 104a 0.8851 1.05
95a -4.7368 105a 0.9188 1.58
95a -4.7368 106a 1.0562 2.7
95a -4.7368 107a 1.1300 7.75
95a -4.7368 110a 1.2832 1.25
96a -4.7163 100a 0.4796 1.07

9 singlet∆E (eV): 4.29Osc. strength : 1.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7455 98a 0.1242 26.54
94a -4.7455 99a 0.2387 10.13
94a -4.7455 103a 0.7664 25.3
94a -4.7455 104a 0.8851 4.82
94a -4.7455 105a 0.9188 5.96
94a -4.7455 106a 1.0562 4.39
94a -4.7455 107a 1.1300 5.59
94a -4.7455 108a 1.1922 1.31
94a -4.7455 109a 1.2386 2.96
96a -4.7163 103a 0.7664 1.41

10 singlet∆E (eV): 4.29Osc. strength : 3.05E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.2718 99a 0.2387 3.59
94a -4.7455 98a 0.1242 1.81
95a -4.7368 98a 0.1242 1.98
95a -4.7368 103a 0.7664 1.01
96a -4.7163 99a 0.2387 1.33
96a -4.7163 100a 0.4796 10.78
96a -4.7163 101a 0.5196 3.22
96a -4.7163 107a 1.1300 2.17
97a -4.3498 99a 0.2387 3.39
97a -4.3498 101a 0.5196 3.68

11 singlet∆E (eV): 4.35Osc. strength : 1.17E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.2718 99a 0.2387 1.03
96a -4.7163 99a 0.2387 3.74
96a -4.7163 100a 0.4796 5.29
96a -4.7163 108a 1.1922 1
97a -4.3498 100a 0.4796 15.23
97a -4.3498 101a 0.5196 4.78
97a -4.3498 102a 0.7181 44.03
97a -4.3498 103a 0.7664 4.42
97a -4.3498 105a 0.9188 8.46

12 singlet∆E (eV): 4.41Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7455 98a 0.1242 2.91
94a -4.7455 99a 0.2387 1.49
96a -4.7163 98a 0.1242 1.99
96a -4.7163 99a 0.2387 47.68
96a -4.7163 100a 0.4796 1.31
96a -4.7163 101a 0.5196 1.86
96a -4.7163 105a 0.9188 1.45
97a -4.3498 100a 0.4796 11.06
97a -4.3498 101a 0.5196 14.58
97a -4.3498 105a 0.9188 4.87

13 singlet∆E (eV): 4.42Osc. strength : 2.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.7368 98a 0.1242 40.66
95a -4.7368 101a 0.5196 4.31
95a -4.7368 102a 0.7181 2.71
95a -4.7368 103a 0.7664 22.05
95a -4.7368 104a 0.8851 2.45
95a -4.7368 105a 0.9188 4.24
95a -4.7368 106a 1.0562 2.62
95a -4.7368 107a 1.1300 6.24
95a -4.7368 108a 1.1922 1.82
95a -4.7368 110a 1.2832 1.54

14 singlet∆E (eV): 4.43Osc. strength : 5.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7455 98a 0.1242 49.36
94a -4.7455 99a 0.2387 2.64
94a -4.7455 100a 0.4796 3.73
94a -4.7455 102a 0.7181 1.15
94a -4.7455 103a 0.7664 12.6
94a -4.7455 104a 0.8851 4.56
94a -4.7455 105a 0.9188 7.94
94a -4.7455 106a 1.0562 1.97
94a -4.7455 107a 1.1300 1.79
94a -4.7455 108a 1.1922 1.26

15 singlet∆E (eV): 4.44Osc. strength : 4.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.2718 99a 0.2387 1.32
95a -4.7368 98a 0.1242 1.09
95a -4.7368 103a 0.7664 1.38
96a -4.7163 99a 0.2387 2.14
96a -4.7163 100a 0.4796 7.17
96a -4.7163 101a 0.5196 1.8
97a -4.3498 100a 0.4796 2.44
97a -4.3498 101a 0.5196 3.29
97a -4.3498 102a 0.7181 41.73
97a -4.3498 103a 0.7664 2.31

16 singlet∆E (eV): 4.51Osc. strength : 1.48E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -4.7163 100a 0.4796 6.12
96a -4.7163 101a 0.5196 15.48
96a -4.7163 103a 0.7664 6.64
96a -4.7163 105a 0.9188 4.65
97a -4.3498 100a 0.4796 1.5
97a -4.3498 101a 0.5196 2.51
97a -4.3498 102a 0.7181 1.18
97a -4.3498 104a 0.8851 46.05
97a -4.3498 107a 1.1300 1.1
97a -4.3498 108a 1.1922 1.53

17 singlet∆E (eV): 4.59Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.7368 98a 0.1242 1.07
95a -4.7368 99a 0.2387 36.62
95a -4.7368 100a 0.4796 5.69
95a -4.7368 101a 0.5196 9.5
95a -4.7368 103a 0.7664 7.23
95a -4.7368 104a 0.8851 3.81
95a -4.7368 105a 0.9188 6.48
95a -4.7368 107a 1.1300 4.62
95a -4.7368 111a 1.3997 1.24
97a -4.3498 106a 1.0562 12.97

18 singlet∆E (eV): 4.59Osc. strength : 2.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7455 99a 0.2387 27.7
94a -4.7455 100a 0.4796 8.96
94a -4.7455 102a 0.7181 1.48
94a -4.7455 103a 0.7664 8.42
94a -4.7455 105a 0.9188 4.44
94a -4.7455 107a 1.1300 2.9
94a -4.7455 109a 1.2386 1.4
94a -4.7455 110a 1.2832 1.87
95a -4.7368 99a 0.2387 3.98
96a -4.7163 99a 0.2387 2.72

19 singlet∆E (eV): 4.60Osc. strength : 9.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7455 99a 0.2387 15.3
94a -4.7455 100a 0.4796 5.54
94a -4.7455 103a 0.7664 4.78
94a -4.7455 105a 0.9188 4.41
94a -4.7455 110a 1.2832 1.31
95a -4.7368 99a 0.2387 4.47
95a -4.7368 100a 0.4796 2.65
95a -4.7368 101a 0.5196 2.13
97a -4.3498 106a 1.0562 31.5
97a -4.3498 107a 1.1300 3.83

20 singlet∆E (eV): 4.63Osc. strength : 1.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.4815 99a 0.2387 2.06
93a -5.2718 100a 0.4796 3.69
93a -5.2718 101a 0.5196 1.58
96a -4.7163 102a 0.7181 1.33
96a -4.7163 103a 0.7664 24.59
96a -4.7163 105a 0.9188 3.9
96a -4.7163 108a 1.1922 1.69
96a -4.7163 110a 1.2832 1.21
97a -4.3498 100a 0.4796 1.28
97a -4.3498 102a 0.7181 1.2

21 singlet∆E (eV): 4.67Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.2718 99a 0.2387 1.8
94a -4.7455 100a 0.4796 1.99
96a -4.7163 100a 0.4796 29.75
96a -4.7163 102a 0.7181 14.08
96a -4.7163 104a 0.8851 1.39
97a -4.3498 99a 0.2387 1.08
97a -4.3498 103a 0.7664 3.55
97a -4.3498 105a 0.9188 27.4
97a -4.3498 108a 1.1922 6.51

22 singlet∆E (eV): 4.72Osc. strength : 3.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.2718 98a 0.1242 1.56
94a -4.7455 102a 0.7181 2.34
95a -4.7368 102a 0.7181 1.29
96a -4.7163 100a 0.4796 2.09
96a -4.7163 101a 0.5196 8.29
96a -4.7163 102a 0.7181 14.22
96a -4.7163 103a 0.7664 4.99
96a -4.7163 105a 0.9188 2.22
96a -4.7163 109a 1.2386 1.82
97a -4.3498 99a 0.2387 1.24

23 singlet∆E (eV): 4.73Osc. strength : 4.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.2718 98a 0.1242 56.65
96a -4.7163 100a 0.4796 5.77
96a -4.7163 101a 0.5196 9.35
96a -4.7163 103a 0.7664 1.1
97a -4.3498 98a 0.1242 1.53
97a -4.3498 104a 0.8851 12.37
97a -4.3498 107a 1.1300 1.69

24 singlet∆E (eV): 4.74Osc. strength : 2.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.2718 98a 0.1242 25.55
93a -5.2718 99a 0.2387 4.02
95a -4.7368 100a 0.4796 4.69
95a -4.7368 101a 0.5196 2.3
96a -4.7163 99a 0.2387 1.69
96a -4.7163 100a 0.4796 3.25
96a -4.7163 101a 0.5196 29.1
97a -4.3498 104a 0.8851 16.41
97a -4.3498 106a 1.0562 1.1
97a -4.3498 110a 1.2832 1.09

25 singlet∆E (eV): 4.75Osc. strength : 8.44E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.2718 98a 0.1242 1.71
95a -4.7368 100a 0.4796 56.38
95a -4.7368 101a 0.5196 19.56
95a -4.7368 102a 0.7181 1.93
95a -4.7368 104a 0.8851 1.02
95a -4.7368 107a 1.1300 1.97
95a -4.7368 109a 1.2386 2.89
96a -4.7163 101a 0.5196 5.09
97a -4.3498 104a 0.8851 1.1

26 singlet∆E (eV): 4.78Osc. strength : 7.20E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7455 100a 0.4796 10.04
94a -4.7455 101a 0.5196 53.14
94a -4.7455 102a 0.7181 11.36
94a -4.7455 104a 0.8851 1.67
94a -4.7455 105a 0.9188 3.53
94a -4.7455 106a 1.0562 2.7
96a -4.7163 102a 0.7181 4.85

27 singlet∆E (eV): 4.82Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.4815 98a 0.1242 12.49
93a -5.2718 98a 0.1242 1.31
93a -5.2718 99a 0.2387 13.55
93a -5.2718 103a 0.7664 1.39
94a -4.7455 101a 0.5196 7.98
94a -4.7455 102a 0.7181 1.42
96a -4.7163 101a 0.5196 5.03
96a -4.7163 102a 0.7181 1.61
96a -4.7163 103a 0.7664 3.1
96a -4.7163 105a 0.9188 1.73

28 singlet∆E (eV): 4.83Osc. strength : 3.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.4815 98a 0.1242 1.29
93a -5.2718 98a 0.1242 1.88
93a -5.2718 99a 0.2387 3.69
93a -5.2718 103a 0.7664 3.15
94a -4.7455 99a 0.2387 1.02
94a -4.7455 100a 0.4796 5.99
94a -4.7455 101a 0.5196 14.5
94a -4.7455 102a 0.7181 9.49
94a -4.7455 104a 0.8851 4.33
94a -4.7455 105a 0.9188 2.53

29 singlet∆E (eV): 4.84Osc. strength : 4.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.4815 99a 0.2387 1.66
92a -5.4815 100a 0.4796 1.54
93a -5.2718 98a 0.1242 1.51
93a -5.2718 99a 0.2387 28.59
93a -5.2718 100a 0.4796 1.06
93a -5.2718 103a 0.7664 1.27
94a -4.7455 99a 0.2387 1.16
94a -4.7455 100a 0.4796 9.27
94a -4.7455 101a 0.5196 3.85
94a -4.7455 102a 0.7181 6.38

30 singlet∆E (eV): 4.85Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.6922 98a 0.1242 1.11
92a -5.4815 98a 0.1242 17.43
92a -5.4815 99a 0.2387 1.49
93a -5.2718 100a 0.4796 1.89
94a -4.7455 100a 0.4796 1.46
94a -4.7455 102a 0.7181 2.77
95a -4.7368 101a 0.5196 1.06
95a -4.7368 102a 0.7181 5.67
95a -4.7368 105a 0.9188 1.14
96a -4.7163 102a 0.7181 6.69

31 singlet∆E (eV): 4.86Osc. strength : 2.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.4815 98a 0.1242 23.91
94a -4.7455 103a 0.7664 2.35
96a -4.7163 102a 0.7181 2.51
96a -4.7163 103a 0.7664 22.71
96a -4.7163 105a 0.9188 8.44
96a -4.7163 108a 1.1922 1.33
97a -4.3498 106a 1.0562 2.72
97a -4.3498 107a 1.1300 12.75
97a -4.3498 108a 1.1922 2.51
97a -4.3498 109a 1.2386 2.61

32 singlet∆E (eV): 4.87Osc. strength : 8.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.2718 105a 0.9188 1.04
95a -4.7368 99a 0.2387 4.09
95a -4.7368 100a 0.4796 3.04
95a -4.7368 101a 0.5196 10.19
95a -4.7368 102a 0.7181 6.13
95a -4.7368 104a 0.8851 6.79
95a -4.7368 105a 0.9188 20.34
95a -4.7368 107a 1.1300 2.39
95a -4.7368 108a 1.1922 2.69
95a -4.7368 109a 1.2386 2.5

33 singlet∆E (eV): 4.88Osc. strength : 1.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.4815 98a 0.1242 10.7
92a -5.4815 99a 0.2387 1.62
93a -5.2718 99a 0.2387 15.26
93a -5.2718 105a 0.9188 2.05
95a -4.7368 101a 0.5196 1.44
95a -4.7368 102a 0.7181 4.62
95a -4.7368 104a 0.8851 2.46
95a -4.7368 105a 0.9188 4.08
95a -4.7368 111a 1.3997 1.72
96a -4.7163 100a 0.4796 3.22

34 singlet∆E (eV): 4.89Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.4815 98a 0.1242 17.74
96a -4.7163 102a 0.7181 5.71
96a -4.7163 103a 0.7664 2.5
96a -4.7163 104a 0.8851 3.86
96a -4.7163 106a 1.0562 11.34
96a -4.7163 107a 1.1300 1.89
96a -4.7163 112a 1.4336 1.8
97a -4.3498 106a 1.0562 8.76
97a -4.3498 108a 1.1922 1.57
97a -4.3498 109a 1.2386 10.11

35 singlet∆E (eV): 4.89Osc. strength : 1.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.4815 98a 0.1242 1.47
93a -5.2718 99a 0.2387 1.88
95a -4.7368 99a 0.2387 1.5
95a -4.7368 100a 0.4796 4.25
95a -4.7368 101a 0.5196 2.42
95a -4.7368 102a 0.7181 44.3
95a -4.7368 103a 0.7664 1.17
95a -4.7368 107a 1.1300 8.55
95a -4.7368 108a 1.1922 10.52
95a -4.7368 111a 1.3997 1.71

36 singlet∆E (eV): 4.92Osc. strength : 4.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.4815 98a 0.1242 4.23
92a -5.4815 99a 0.2387 15.35
93a -5.2718 100a 0.4796 3.52
93a -5.2718 101a 0.5196 1.01
93a -5.2718 103a 0.7664 1.4
94a -4.7455 99a 0.2387 1.61
94a -4.7455 100a 0.4796 2.03
94a -4.7455 101a 0.5196 1.17
94a -4.7455 102a 0.7181 11.84
94a -4.7455 104a 0.8851 1.21

37 singlet∆E (eV): 4.94Osc. strength : 2.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.4815 98a 0.1242 2.11
92a -5.4815 99a 0.2387 31.39
92a -5.4815 101a 0.5196 3.44
93a -5.2718 99a 0.2387 4.3
93a -5.2718 100a 0.4796 1.44
93a -5.2718 101a 0.5196 5.58
94a -4.7455 102a 0.7181 9.96
94a -4.7455 105a 0.9188 3.01
94a -4.7455 108a 1.1922 1.22
94a -4.7455 110a 1.2832 1.41

38 singlet∆E (eV): 4.95Osc. strength : 2.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.2718 99a 0.2387 1.93
93a -5.2718 103a 0.7664 2.67
94a -4.7455 100a 0.4796 1.11
94a -4.7455 102a 0.7181 19.85
94a -4.7455 104a 0.8851 3.31
94a -4.7455 105a 0.9188 5.4
94a -4.7455 110a 1.2832 3.88
96a -4.7163 102a 0.7181 1.87
96a -4.7163 104a 0.8851 9.77
96a -4.7163 106a 1.0562 11.79

39 singlet∆E (eV): 4.97Osc. strength : 6.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.4815 99a 0.2387 1.64
93a -5.2718 103a 0.7664 2.7
95a -4.7368 102a 0.7181 2.69
96a -4.7163 102a 0.7181 6.75
96a -4.7163 107a 1.1300 1.67
96a -4.7163 108a 1.1922 4.14
96a -4.7163 109a 1.2386 3.57
97a -4.3498 104a 0.8851 2.21
97a -4.3498 107a 1.1300 11.27
97a -4.3498 108a 1.1922 15.89

40 singlet∆E (eV): 4.99Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7455 106a 1.0562 32.19
94a -4.7455 108a 1.1922 11.96
94a -4.7455 109a 1.2386 10.9
94a -4.7455 110a 1.2832 2.2
94a -4.7455 112a 1.4336 14.22
94a -4.7455 113a 1.5653 6.98
94a -4.7455 114a 1.6426 1.37
96a -4.7163 106a 1.0562 1.77
96a -4.7163 107a 1.1300 1.08
96a -4.7163 108a 1.1922 1.36

41 singlet∆E (eV): 5.02Osc. strength : 6.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.7831 98a 0.1242 1.53
90a -5.7831 99a 0.2387 1.06
90a -5.7831 101a 0.5196 1.02
92a -5.4815 99a 0.2387 13.96
93a -5.2718 100a 0.4796 2.1
94a -4.7455 105a 0.9188 2.19
96a -4.7163 102a 0.7181 6.38
96a -4.7163 103a 0.7664 2.7
96a -4.7163 105a 0.9188 14.86
96a -4.7163 107a 1.1300 2.01

42 singlet∆E (eV): 5.04Osc. strength : 1.81E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7455 106a 1.0562 1.01
95a -4.7368 100a 0.4796 1.6
95a -4.7368 101a 0.5196 1.94
95a -4.7368 103a 0.7664 1.88
95a -4.7368 104a 0.8851 1.25
95a -4.7368 106a 1.0562 37.28
95a -4.7368 109a 1.2386 23.33
95a -4.7368 110a 1.2832 3.8
95a -4.7368 113a 1.5653 10.91
95a -4.7368 114a 1.6426 4.04

43 singlet∆E (eV): 5.05Osc. strength : 5.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.7831 98a 0.1242 1.04
93a -5.2718 100a 0.4796 1.26
93a -5.2718 102a 0.7181 1.14
94a -4.7455 102a 0.7181 1.16
95a -4.7368 102a 0.7181 1.29
95a -4.7368 106a 1.0562 1.08
96a -4.7163 102a 0.7181 1.31
96a -4.7163 104a 0.8851 1.06
96a -4.7163 105a 0.9188 1.83
96a -4.7163 106a 1.0562 1.5

44 singlet∆E (eV): 5.07Osc. strength : 4.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.8737 98a 0.1242 1.31
90a -5.7831 98a 0.1242 19.14
91a -5.6922 98a 0.1242 46.27
91a -5.6922 99a 0.2387 1.54
93a -5.2718 100a 0.4796 2.8
93a -5.2718 101a 0.5196 1.38
96a -4.7163 107a 1.1300 1.06
97a -4.3498 110a 1.2832 2.27
97a -4.3498 111a 1.3997 5.53
97a -4.3498 113a 1.5653 1.59

45 singlet∆E (eV): 5.08Osc. strength : 2.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.7831 99a 0.2387 1.33
93a -5.2718 100a 0.4796 2.4
93a -5.2718 102a 0.7181 1.64
94a -4.7455 106a 1.0562 1.31
96a -4.7163 104a 0.8851 20.28
96a -4.7163 105a 0.9188 3.89
96a -4.7163 106a 1.0562 15.54
96a -4.7163 107a 1.1300 1.14
96a -4.7163 108a 1.1922 2.33
97a -4.3498 110a 1.2832 1.43

46 singlet∆E (eV): 5.09Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.7831 99a 0.2387 18.51
90a -5.7831 101a 0.5196 1.98
91a -5.6922 98a 0.1242 12.15
91a -5.6922 99a 0.2387 1.93
92a -5.4815 99a 0.2387 3.27
92a -5.4815 100a 0.4796 1.41
92a -5.4815 101a 0.5196 1.87
93a -5.2718 100a 0.4796 18.94
93a -5.2718 101a 0.5196 1.13
93a -5.2718 102a 0.7181 1.04

47 singlet∆E (eV): 5.12Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.7831 98a 0.1242 41.95
90a -5.7831 99a 0.2387 2.74
91a -5.6922 98a 0.1242 11.33
91a -5.6922 99a 0.2387 23.64
91a -5.6922 101a 0.5196 1.32
93a -5.2718 101a 0.5196 1.61
96a -4.7163 107a 1.1300 1.23
96a -4.7163 108a 1.1922 1.1

48 singlet∆E (eV): 5.13Osc. strength : 1.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.7831 98a 0.1242 2.28
94a -4.7455 101a 0.5196 7.07
94a -4.7455 103a 0.7664 2.89
94a -4.7455 104a 0.8851 45.42
94a -4.7455 105a 0.9188 6.96
94a -4.7455 106a 1.0562 1.77
94a -4.7455 107a 1.1300 8.92
94a -4.7455 114a 1.6426 1.71
96a -4.7163 104a 0.8851 1.82
96a -4.7163 105a 0.9188 2.68

49 singlet∆E (eV): 5.15Osc. strength : 2.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.8737 98a 0.1242 1.73
90a -5.7831 98a 0.1242 9.25
90a -5.7831 99a 0.2387 2.45
90a -5.7831 101a 0.5196 1.23
91a -5.6922 99a 0.2387 4
92a -5.4815 100a 0.4796 1.44
93a -5.2718 100a 0.4796 1.41
93a -5.2718 101a 0.5196 1.71
93a -5.2718 103a 0.7664 1.27
94a -4.7455 104a 0.8851 2.67

50 singlet∆E (eV): 5.16Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.8737 98a 0.1242 10.63
89a -5.8737 99a 0.2387 5.49
89a -5.8737 100a 0.4796 3.03
91a -5.6922 98a 0.1242 2.11
91a -5.6922 99a 0.2387 1.27
92a -5.4815 99a 0.2387 1.82
92a -5.4815 100a 0.4796 9.01
92a -5.4815 101a 0.5196 1.47
93a -5.2718 99a 0.2387 2.04
93a -5.2718 101a 0.5196 6.28

51 singlet∆E (eV): 5.18Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.8737 98a 0.1242 3.58
89a -5.8737 99a 0.2387 3.39
89a -5.8737 100a 0.4796 1.13
90a -5.7831 98a 0.1242 2.77
90a -5.7831 99a 0.2387 1.15
92a -5.4815 100a 0.4796 4.47
92a -5.4815 101a 0.5196 1.71
93a -5.2718 100a 0.4796 3.82
93a -5.2718 102a 0.7181 2.83
95a -4.7368 102a 0.7181 1.84

52 singlet∆E (eV): 5.18Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.8737 98a 0.1242 1.27
90a -5.7831 98a 0.1242 3.83
91a -5.6922 98a 0.1242 1.39
91a -5.6922 99a 0.2387 2.03
94a -4.7455 106a 1.0562 1.09
95a -4.7368 101a 0.5196 1.49
95a -4.7368 102a 0.7181 2.48
95a -4.7368 103a 0.7664 19.05
95a -4.7368 104a 0.8851 12.15
95a -4.7368 105a 0.9188 1.14

53 singlet∆E (eV): 5.19Osc. strength : 4.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 98a 0.1242 2.33
88a -5.9976 98a 0.1242 1.89
89a -5.8737 99a 0.2387 1.55
90a -5.7831 98a 0.1242 6.84
90a -5.7831 99a 0.2387 7.51
91a -5.6922 98a 0.1242 6.25
91a -5.6922 99a 0.2387 38.06
91a -5.6922 101a 0.5196 2.6
92a -5.4815 100a 0.4796 1.11
92a -5.4815 101a 0.5196 3.03

54 singlet∆E (eV): 5.20Osc. strength : 1.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.6922 99a 0.2387 1.09
94a -4.7455 100a 0.4796 1.62
94a -4.7455 101a 0.5196 2.18
94a -4.7455 102a 0.7181 2.45
94a -4.7455 103a 0.7664 26.88
94a -4.7455 105a 0.9188 7.73
94a -4.7455 106a 1.0562 10.03
94a -4.7455 107a 1.1300 8.02
94a -4.7455 108a 1.1922 5.37
94a -4.7455 109a 1.2386 8.79

55 singlet∆E (eV): 5.21Osc. strength : 5.66E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.7368 100a 0.4796 3.33
95a -4.7368 103a 0.7664 1.83
95a -4.7368 104a 0.8851 34.02
95a -4.7368 105a 0.9188 32.61
95a -4.7368 106a 1.0562 6.26
95a -4.7368 107a 1.1300 2.01
95a -4.7368 109a 1.2386 2.95
95a -4.7368 111a 1.3997 2.08
95a -4.7368 112a 1.4336 4.23
95a -4.7368 114a 1.6426 2.81

56 singlet∆E (eV): 5.23Osc. strength : 7.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.8737 98a 0.1242 2.53
90a -5.7831 99a 0.2387 3.06
90a -5.7831 101a 0.5196 1.1
91a -5.6922 99a 0.2387 2.85
92a -5.4815 101a 0.5196 1.5
93a -5.2718 99a 0.2387 1.56
93a -5.2718 100a 0.4796 21.17
93a -5.2718 101a 0.5196 15.62
93a -5.2718 103a 0.7664 2.33
94a -4.7455 106a 1.0562 1.3

57 singlet∆E (eV): 5.25Osc. strength : 3.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.9976 98a 0.1242 2.68
91a -5.6922 99a 0.2387 1.71
92a -5.4815 99a 0.2387 1.16
93a -5.2718 101a 0.5196 3.22
93a -5.2718 102a 0.7181 4.76
93a -5.2718 103a 0.7664 5.09
95a -4.7368 108a 1.1922 1.05
96a -4.7163 104a 0.8851 5.48
96a -4.7163 105a 0.9188 1.64
96a -4.7163 106a 1.0562 1.11

58 singlet∆E (eV): 5.26Osc. strength : 2.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.8737 98a 0.1242 3.96
93a -5.2718 99a 0.2387 2.53
93a -5.2718 100a 0.4796 1.77
93a -5.2718 101a 0.5196 26.14
94a -4.7455 105a 0.9188 1.39
94a -4.7455 108a 1.1922 1.71
94a -4.7455 110a 1.2832 2.36
96a -4.7163 104a 0.8851 2.06
96a -4.7163 105a 0.9188 2.75
96a -4.7163 109a 1.2386 4.44

59 singlet∆E (eV): 5.28Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.8737 98a 0.1242 35.03
90a -5.7831 99a 0.2387 8.15
91a -5.6922 99a 0.2387 2.74
92a -5.4815 99a 0.2387 3.8
92a -5.4815 101a 0.5196 4.91
92a -5.4815 103a 0.7664 1.76
92a -5.4815 105a 0.9188 2.01
93a -5.2718 100a 0.4796 6.02
93a -5.2718 101a 0.5196 9.15
96a -4.7163 104a 0.8851 1.17

60 singlet∆E (eV): 5.29Osc. strength : 2.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.8737 98a 0.1242 2.12
90a -5.7831 99a 0.2387 1.22
92a -5.4815 103a 0.7664 6.01
93a -5.2718 103a 0.7664 3.09
93a -5.2718 105a 0.9188 1.33
94a -4.7455 107a 1.1300 1.03
95a -4.7368 102a 0.7181 3.16
95a -4.7368 103a 0.7664 5.67
95a -4.7368 104a 0.8851 2.69
95a -4.7368 106a 1.0562 4.86

61 singlet∆E (eV): 5.30Osc. strength : 7.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.9976 98a 0.1242 6.01
89a -5.8737 98a 0.1242 1.03
90a -5.7831 99a 0.2387 1.14
93a -5.2718 100a 0.4796 1.27
95a -4.7368 100a 0.4796 1.14
95a -4.7368 104a 0.8851 10.42
95a -4.7368 105a 0.9188 4.67
95a -4.7368 106a 1.0562 15.39
95a -4.7368 107a 1.1300 8.26
95a -4.7368 108a 1.1922 3.35

62 singlet∆E (eV): 5.31Osc. strength : 3.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.8737 98a 0.1242 2.11
90a -5.7831 99a 0.2387 1.44
92a -5.4815 99a 0.2387 1.14
92a -5.4815 103a 0.7664 1.14
93a -5.2718 102a 0.7181 3.34
94a -4.7455 102a 0.7181 1.49
94a -4.7455 105a 0.9188 3.23
94a -4.7455 106a 1.0562 9.27
94a -4.7455 107a 1.1300 1.85
94a -4.7455 108a 1.1922 12.14

63 singlet∆E (eV): 5.31Osc. strength : 5.23E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.8737 98a 0.1242 3.22
91a -5.6922 100a 0.4796 1.13
92a -5.4815 100a 0.4796 8.6
92a -5.4815 101a 0.5196 2.17
92a -5.4815 103a 0.7664 11.04
94a -4.7455 102a 0.7181 2.08
94a -4.7455 105a 0.9188 2.48
94a -4.7455 106a 1.0562 5.6
94a -4.7455 107a 1.1300 1.6
94a -4.7455 108a 1.1922 7.13

64 singlet∆E (eV): 5.33Osc. strength : 8.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.9976 98a 0.1242 42.56
92a -5.4815 103a 0.7664 1.45
93a -5.2718 103a 0.7664 1.35
93a -5.2718 105a 0.9188 3.18
95a -4.7368 104a 0.8851 1.35
95a -4.7368 106a 1.0562 2.18
95a -4.7368 109a 1.2386 1.09
95a -4.7368 111a 1.3997 1.39
96a -4.7163 104a 0.8851 1.31
96a -4.7163 110a 1.2832 5.93

65 singlet∆E (eV): 5.33Osc. strength : 2.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.9976 98a 0.1242 11.92
93a -5.2718 103a 0.7664 2.6
93a -5.2718 105a 0.9188 1.17
94a -4.7455 110a 1.2832 1.05
95a -4.7368 105a 0.9188 1.98
95a -4.7368 107a 1.1300 2.66
95a -4.7368 108a 1.1922 5.79
96a -4.7163 106a 1.0562 5.3
96a -4.7163 107a 1.1300 1.12
96a -4.7163 109a 1.2386 26.85

66 singlet∆E (eV): 5.34Osc. strength : 2.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.9976 98a 0.1242 1.77
89a -5.8737 98a 0.1242 8.35
89a -5.8737 99a 0.2387 1.52
91a -5.6922 98a 0.1242 1.41
92a -5.4815 99a 0.2387 1.77
92a -5.4815 100a 0.4796 11.63
92a -5.4815 101a 0.5196 4.57
92a -5.4815 103a 0.7664 3.64
93a -5.2718 102a 0.7181 3.29
93a -5.2718 104a 0.8851 2.51

67 singlet∆E (eV): 5.34Osc. strength : 2.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.9976 98a 0.1242 6.93
90a -5.7831 99a 0.2387 1.86
93a -5.2718 102a 0.7181 5.9
93a -5.2718 105a 0.9188 1.73
95a -4.7368 107a 1.1300 1.08
96a -4.7163 106a 1.0562 6.31
96a -4.7163 107a 1.1300 4.95
96a -4.7163 108a 1.1922 7.52
96a -4.7163 110a 1.2832 5.22
96a -4.7163 111a 1.3997 11.51

68 singlet∆E (eV): 5.35Osc. strength : 1.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.9976 98a 0.1242 4.18
89a -5.8737 98a 0.1242 5.42
89a -5.8737 99a 0.2387 11.32
89a -5.8737 100a 0.4796 1.57
90a -5.7831 98a 0.1242 1.06
90a -5.7831 99a 0.2387 11.14
92a -5.4815 100a 0.4796 7.72
92a -5.4815 101a 0.5196 1.11
92a -5.4815 103a 0.7664 5.06
93a -5.2718 100a 0.4796 1.94

69 singlet∆E (eV): 5.36Osc. strength : 2.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.8737 99a 0.2387 2.3
91a -5.6922 100a 0.4796 1.28
92a -5.4815 100a 0.4796 1.67
93a -5.2718 101a 0.5196 1.46
93a -5.2718 102a 0.7181 2.12
93a -5.2718 103a 0.7664 19.74
94a -4.7455 104a 0.8851 1.03
94a -4.7455 105a 0.9188 2.04
94a -4.7455 108a 1.1922 8.14
94a -4.7455 109a 1.2386 6.21

70 singlet∆E (eV): 5.38Osc. strength : 3.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.9976 98a 0.1242 1.15
89a -5.8737 99a 0.2387 7.53
89a -5.8737 100a 0.4796 1.11
90a -5.7831 99a 0.2387 2.98
92a -5.4815 101a 0.5196 4.48
93a -5.2718 101a 0.5196 2.42
93a -5.2718 102a 0.7181 1.26
93a -5.2718 103a 0.7664 6.17
94a -4.7455 103a 0.7664 1.24
94a -4.7455 105a 0.9188 6.75

71 singlet∆E (eV): 5.39Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.9976 103a 0.7664 1.21
89a -5.8737 98a 0.1242 1.13
89a -5.8737 99a 0.2387 17.8
89a -5.8737 100a 0.4796 3.09
90a -5.7831 99a 0.2387 1.8
91a -5.6922 103a 0.7664 3.39
92a -5.4815 100a 0.4796 12.11
92a -5.4815 101a 0.5196 1.46
92a -5.4815 102a 0.7181 4.78
93a -5.2718 102a 0.7181 6.44

72 singlet∆E (eV): 5.40Osc. strength : 8.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.9976 98a 0.1242 1.16
89a -5.8737 98a 0.1242 1.08
90a -5.7831 99a 0.2387 4.48
91a -5.6922 99a 0.2387 1.4
92a -5.4815 100a 0.4796 2.07
92a -5.4815 101a 0.5196 25.17
92a -5.4815 102a 0.7181 3.69
92a -5.4815 109a 1.2386 1.23
93a -5.2718 99a 0.2387 1.31
93a -5.2718 102a 0.7181 6.22

73 singlet∆E (eV): 5.41Osc. strength : 2.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2393 103a 0.7664 1.09
87a -6.1285 98a 0.1242 1.2
87a -6.1285 107a 1.1300 1.19
88a -5.9976 99a 0.2387 3.01
88a -5.9976 103a 0.7664 1.02
89a -5.8737 98a 0.1242 1.21
89a -5.8737 99a 0.2387 3.89
89a -5.8737 100a 0.4796 3.34
89a -5.8737 103a 0.7664 1.28
90a -5.7831 103a 0.7664 1.1

74 singlet∆E (eV): 5.42Osc. strength : 3.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2393 107a 1.1300 1.13
87a -6.1285 98a 0.1242 9.94
87a -6.1285 100a 0.4796 1.47
87a -6.1285 103a 0.7664 9.98
87a -6.1285 104a 0.8851 1.06
87a -6.1285 105a 0.9188 3.3
87a -6.1285 109a 1.2386 1.07
88a -5.9976 99a 0.2387 5.38
88a -5.9976 107a 1.1300 1.04
91a -5.6922 100a 0.4796 13.13

75 singlet∆E (eV): 5.42Osc. strength : 2.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.8737 99a 0.2387 2.29
90a -5.7831 99a 0.2387 2.29
92a -5.4815 100a 0.4796 5.93
92a -5.4815 101a 0.5196 3.66
92a -5.4815 102a 0.7181 3.3
93a -5.2718 102a 0.7181 30.31
93a -5.2718 103a 0.7664 7.49
93a -5.2718 105a 0.9188 1.57
94a -4.7455 107a 1.1300 2.68
94a -4.7455 110a 1.2832 1.29

76 singlet∆E (eV): 5.44Osc. strength : 2.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 99a 0.2387 2.32
86a -6.2393 98a 0.1242 2.96
86a -6.2393 101a 0.5196 1.02
87a -6.1285 98a 0.1242 6.22
87a -6.1285 101a 0.5196 1.53
87a -6.1285 103a 0.7664 2.38
88a -5.9976 103a 0.7664 1.91
89a -5.8737 98a 0.1242 1.27
89a -5.8737 99a 0.2387 1.55
89a -5.8737 103a 0.7664 1.18

77 singlet∆E (eV): 5.44Osc. strength : 2.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.1285 103a 0.7664 1.07
88a -5.9976 99a 0.2387 13.03
89a -5.8737 100a 0.4796 1.11
91a -5.6922 100a 0.4796 4.37
92a -5.4815 101a 0.5196 2.92
92a -5.4815 102a 0.7181 6.61
92a -5.4815 103a 0.7664 1.71
93a -5.2718 106a 1.0562 3.08
95a -4.7368 104a 0.8851 1.39
95a -4.7368 107a 1.1300 2.17

78 singlet∆E (eV): 5.45Osc. strength : 1.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2393 98a 0.1242 2.96
86a -6.2393 99a 0.2387 1.34
86a -6.2393 103a 0.7664 1.97
86a -6.2393 107a 1.1300 1.44
87a -6.1285 98a 0.1242 2.4
87a -6.1285 99a 0.2387 2.3
87a -6.1285 103a 0.7664 4.39
87a -6.1285 107a 1.1300 1.31
88a -5.9976 99a 0.2387 2.22
88a -5.9976 103a 0.7664 3.11

79 singlet∆E (eV): 5.46Osc. strength : 9.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2393 98a 0.1242 1.1
86a -6.2393 103a 0.7664 1.35
87a -6.1285 99a 0.2387 2.25
87a -6.1285 103a 0.7664 1.43
87a -6.1285 106a 1.0562 1.08
87a -6.1285 107a 1.1300 1.53
88a -5.9976 99a 0.2387 7.22
88a -5.9976 103a 0.7664 2.19
89a -5.8737 98a 0.1242 1.14
89a -5.8737 103a 0.7664 1.75

80 singlet∆E (eV): 5.48Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.8737 99a 0.2387 1.46
92a -5.4815 102a 0.7181 2.66
93a -5.2718 109a 1.2386 1.32
94a -4.7455 106a 1.0562 3.1
94a -4.7455 107a 1.1300 1.74
94a -4.7455 109a 1.2386 1.64
94a -4.7455 110a 1.2832 2.45
94a -4.7455 111a 1.3997 9.34
94a -4.7455 112a 1.4336 12.71
94a -4.7455 113a 1.5653 1.04

81 singlet∆E (eV): 5.49Osc. strength : 3.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 99a 0.2387 1.06
86a -6.2393 98a 0.1242 3.04
87a -6.1285 98a 0.1242 2.17
87a -6.1285 99a 0.2387 2.02
88a -5.9976 99a 0.2387 22.84
88a -5.9976 101a 0.5196 5.25
89a -5.8737 99a 0.2387 2.87
89a -5.8737 101a 0.5196 1.21
90a -5.7831 103a 0.7664 1.57
91a -5.6922 99a 0.2387 1.52

82 singlet∆E (eV): 5.50Osc. strength : 2.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.1285 99a 0.2387 1.42
88a -5.9976 99a 0.2387 1.69
89a -5.8737 99a 0.2387 1.06
91a -5.6922 100a 0.4796 2.04
92a -5.4815 100a 0.4796 1.36
92a -5.4815 101a 0.5196 1.68
92a -5.4815 102a 0.7181 19.75
92a -5.4815 103a 0.7664 1.87
93a -5.2718 106a 1.0562 1.96
94a -4.7455 106a 1.0562 1.17

83 singlet∆E (eV): 5.51Osc. strength : 2.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2393 98a 0.1242 1.12
87a -6.1285 98a 0.1242 2.68
87a -6.1285 99a 0.2387 7.95
87a -6.1285 100a 0.4796 2.52
90a -5.7831 100a 0.4796 3.36
90a -5.7831 103a 0.7664 1.22
91a -5.6922 101a 0.5196 1.71
91a -5.6922 103a 0.7664 5.24
92a -5.4815 100a 0.4796 1.66
92a -5.4815 102a 0.7181 13.58

84 singlet∆E (eV): 5.53Osc. strength : 2.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.9976 99a 0.2387 4.89
90a -5.7831 99a 0.2387 1.58
90a -5.7831 101a 0.5196 1.71
90a -5.7831 103a 0.7664 1.39
92a -5.4815 102a 0.7181 2.81
93a -5.2718 104a 0.8851 1.51
94a -4.7455 110a 1.2832 2.63
94a -4.7455 111a 1.3997 4.35
94a -4.7455 112a 1.4336 4.86
95a -4.7368 106a 1.0562 1.14

85 singlet∆E (eV): 5.53Osc. strength : 1.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2393 99a 0.2387 1.38
88a -5.9976 99a 0.2387 2.17
89a -5.8737 99a 0.2387 1.76
90a -5.7831 101a 0.5196 4.07
90a -5.7831 103a 0.7664 1.77
91a -5.6922 101a 0.5196 2.06
92a -5.4815 101a 0.5196 2.92
92a -5.4815 104a 0.8851 1.73
92a -5.4815 106a 1.0562 1.95
93a -5.2718 104a 0.8851 7.76

86 singlet∆E (eV): 5.54Osc. strength : 4.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.6922 100a 0.4796 1.57
91a -5.6922 103a 0.7664 1.48
92a -5.4815 102a 0.7181 2.06
93a -5.2718 105a 0.9188 2.13
96a -4.7163 108a 1.1922 3.9
96a -4.7163 111a 1.3997 8.95
96a -4.7163 112a 1.4336 12.91
96a -4.7163 113a 1.5653 5.21
97a -4.3498 115a 1.7556 25.85
97a -4.3498 118a 1.9794 15.06

87 singlet∆E (eV): 5.55Osc. strength : 8.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2393 98a 0.1242 3.43
87a -6.1285 98a 0.1242 2.88
87a -6.1285 99a 0.2387 5.58
87a -6.1285 100a 0.4796 2.34
88a -5.9976 103a 0.7664 1.42
90a -5.7831 100a 0.4796 8.07
90a -5.7831 101a 0.5196 2.58
91a -5.6922 100a 0.4796 1.89
91a -5.6922 103a 0.7664 6.24
92a -5.4815 102a 0.7181 8.16

88 singlet∆E (eV): 5.55Osc. strength : 4.01E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2393 99a 0.2387 2.92
87a -6.1285 99a 0.2387 4.28
87a -6.1285 103a 0.7664 1.02
88a -5.9976 99a 0.2387 2.65
89a -5.8737 100a 0.4796 1.52
90a -5.7831 101a 0.5196 1.04
91a -5.6922 100a 0.4796 4.95
91a -5.6922 101a 0.5196 22.05
91a -5.6922 104a 0.8851 1.1
92a -5.4815 101a 0.5196 1.12

89 singlet∆E (eV): 5.56Osc. strength : 2.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.7831 99a 0.2387 1.1
90a -5.7831 101a 0.5196 5.83
90a -5.7831 102a 0.7181 1.95
91a -5.6922 100a 0.4796 2.29
91a -5.6922 101a 0.5196 3.24
91a -5.6922 103a 0.7664 1
92a -5.4815 100a 0.4796 1.63
92a -5.4815 101a 0.5196 1.22
92a -5.4815 102a 0.7181 2.62
92a -5.4815 103a 0.7664 2.11

90 singlet∆E (eV): 5.57Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2393 98a 0.1242 2.13
86a -6.2393 103a 0.7664 1.35
87a -6.1285 98a 0.1242 4.55
87a -6.1285 103a 0.7664 1.01
88a -5.9976 99a 0.2387 1.56
90a -5.7831 100a 0.4796 3.62
91a -5.6922 101a 0.5196 4.58
91a -5.6922 103a 0.7664 6.64
91a -5.6922 105a 0.9188 1.46
92a -5.4815 101a 0.5196 1.56

91 singlet∆E (eV): 5.59Osc. strength : 5.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.1285 99a 0.2387 4.55
90a -5.7831 99a 0.2387 1.28
90a -5.7831 100a 0.4796 5.13
91a -5.6922 100a 0.4796 5.48
91a -5.6922 101a 0.5196 1.39
91a -5.6922 102a 0.7181 1.09
91a -5.6922 103a 0.7664 2.18
95a -4.7368 105a 0.9188 1.08
95a -4.7368 106a 1.0562 2.59
95a -4.7368 107a 1.1300 3.72

92 singlet∆E (eV): 5.60Osc. strength : 7.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2393 98a 0.1242 3.71
90a -5.7831 99a 0.2387 1
90a -5.7831 100a 0.4796 3.77
91a -5.6922 102a 0.7181 1.81
91a -5.6922 103a 0.7664 2.62
92a -5.4815 103a 0.7664 1
93a -5.2718 104a 0.8851 3.53
93a -5.2718 105a 0.9188 1.48
94a -4.7455 111a 1.3997 1.59
95a -4.7368 105a 0.9188 2.02

93 singlet∆E (eV): 5.61Osc. strength : 5.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2393 98a 0.1242 3.86
86a -6.2393 99a 0.2387 3.5
87a -6.1285 99a 0.2387 2.78
90a -5.7831 100a 0.4796 1.43
91a -5.6922 100a 0.4796 4.73
91a -5.6922 101a 0.5196 3.27
91a -5.6922 103a 0.7664 2.02
92a -5.4815 103a 0.7664 2.16
92a -5.4815 106a 1.0562 1.39
93a -5.2718 104a 0.8851 4.99

94 singlet∆E (eV): 5.61Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.1285 99a 0.2387 1.76
90a -5.7831 101a 0.5196 2.48
91a -5.6922 100a 0.4796 4.18
91a -5.6922 102a 0.7181 1.65
93a -5.2718 103a 0.7664 1.04
93a -5.2718 105a 0.9188 3.12
93a -5.2718 106a 1.0562 4.37
95a -4.7368 109a 1.2386 1.53
95a -4.7368 110a 1.2832 3.61
95a -4.7368 112a 1.4336 3.02

95 singlet∆E (eV): 5.62Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 98a 0.1242 2.88
86a -6.2393 98a 0.1242 11.19
86a -6.2393 99a 0.2387 1.04
87a -6.1285 98a 0.1242 10.43
88a -5.9976 103a 0.7664 1.62
91a -5.6922 102a 0.7181 7.97
91a -5.6922 104a 0.8851 1.12
92a -5.4815 106a 1.0562 2.37
93a -5.2718 104a 0.8851 1.03
93a -5.2718 105a 0.9188 1.49

96 singlet∆E (eV): 5.63Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2393 98a 0.1242 4.39
86a -6.2393 99a 0.2387 1
87a -6.1285 98a 0.1242 16.53
87a -6.1285 99a 0.2387 1.19
88a -5.9976 98a 0.1242 1.01
88a -5.9976 103a 0.7664 4.99
91a -5.6922 100a 0.4796 1.41
91a -5.6922 101a 0.5196 1.51
91a -5.6922 102a 0.7181 4.08
92a -5.4815 106a 1.0562 4.24

97 singlet∆E (eV): 5.63Osc. strength : 2.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2393 98a 0.1242 6.44
86a -6.2393 99a 0.2387 4.12
87a -6.1285 98a 0.1242 1.92
89a -5.8737 101a 0.5196 1.15
89a -5.8737 103a 0.7664 1.52
90a -5.7831 99a 0.2387 1.57
90a -5.7831 101a 0.5196 5.54
92a -5.4815 103a 0.7664 1.05
92a -5.4815 104a 0.8851 3.1
92a -5.4815 106a 1.0562 3.97

98 singlet∆E (eV): 5.64Osc. strength : 3.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 98a 0.1242 1.14
86a -6.2393 99a 0.2387 1.59
87a -6.1285 98a 0.1242 21.05
87a -6.1285 103a 0.7664 2.89
87a -6.1285 105a 0.9188 1.1
90a -5.7831 100a 0.4796 1.91
90a -5.7831 101a 0.5196 3.46
90a -5.7831 102a 0.7181 1.5
91a -5.6922 100a 0.4796 1.92
93a -5.2718 105a 0.9188 1.02

99 singlet∆E (eV): 5.65Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 98a 0.1242 1.55
86a -6.2393 98a 0.1242 5.58
88a -5.9976 103a 0.7664 1.42
89a -5.8737 103a 0.7664 2.46
90a -5.7831 100a 0.4796 1.73
90a -5.7831 101a 0.5196 2.83
90a -5.7831 102a 0.7181 1.04
91a -5.6922 102a 0.7181 1.49
91a -5.6922 103a 0.7664 3.31
92a -5.4815 104a 0.8851 2.36

100 singlet∆E (eV): 5.66Osc. strength : 2.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2393 98a 0.1242 1.51
86a -6.2393 99a 0.2387 12.1
87a -6.1285 98a 0.1242 3.72
87a -6.1285 99a 0.2387 2.53
87a -6.1285 103a 0.7664 1.44
88a -5.9976 98a 0.1242 1.16
88a -5.9976 101a 0.5196 2.88
88a -5.9976 103a 0.7664 2.2
88a -5.9976 105a 0.9188 1.43
89a -5.8737 100a 0.4796 2.82

101 singlet∆E (eV): 5.67Osc. strength : 3.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 98a 0.1242 1.14
86a -6.2393 98a 0.1242 11.9
86a -6.2393 99a 0.2387 1.56
87a -6.1285 100a 0.4796 1.74
89a -5.8737 100a 0.4796 2.64
90a -5.7831 101a 0.5196 9.26
90a -5.7831 102a 0.7181 1.2
90a -5.7831 103a 0.7664 3.37
91a -5.6922 101a 0.5196 2.96
91a -5.6922 103a 0.7664 3.73

102 singlet∆E (eV): 5.67Osc. strength : 6.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2393 99a 0.2387 1.16
90a -5.7831 101a 0.5196 1.32
91a -5.6922 103a 0.7664 2.19
92a -5.4815 103a 0.7664 1.34
93a -5.2718 105a 0.9188 1.26
94a -4.7455 112a 1.4336 1.76
94a -4.7455 113a 1.5653 1.69
95a -4.7368 108a 1.1922 2.31
95a -4.7368 109a 1.2386 9.46
95a -4.7368 112a 1.4336 15.62

103 singlet∆E (eV): 5.68Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2393 98a 0.1242 4.75
86a -6.2393 99a 0.2387 2.43
86a -6.2393 103a 0.7664 3.48
87a -6.1285 98a 0.1242 1.04
87a -6.1285 99a 0.2387 5.86
87a -6.1285 100a 0.4796 2.73
89a -5.8737 103a 0.7664 1.79
90a -5.7831 100a 0.4796 3.88
91a -5.6922 104a 0.8851 1.45
91a -5.6922 108a 1.1922 1.55

104 singlet∆E (eV): 5.69Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 99a 0.2387 1.02
87a -6.1285 99a 0.2387 4.42
88a -5.9976 103a 0.7664 1.16
90a -5.7831 101a 0.5196 9.3
90a -5.7831 102a 0.7181 1.02
90a -5.7831 103a 0.7664 4.82
91a -5.6922 103a 0.7664 7.48
91a -5.6922 113a 1.5653 1.34
92a -5.4815 103a 0.7664 1.68
92a -5.4815 104a 0.8851 1.54

105 singlet∆E (eV): 5.70Osc. strength : 3.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.1285 99a 0.2387 2.83
90a -5.7831 100a 0.4796 28.93
90a -5.7831 101a 0.5196 6.06
90a -5.7831 103a 0.7664 1.33
92a -5.4815 102a 0.7181 1.98
92a -5.4815 104a 0.8851 2.42
92a -5.4815 105a 0.9188 1.19
92a -5.4815 106a 1.0562 2.89
92a -5.4815 109a 1.2386 1.65
93a -5.2718 104a 0.8851 2.21

106 singlet∆E (eV): 5.70Osc. strength : 7.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 98a 0.1242 2.1
86a -6.2393 98a 0.1242 1.51
86a -6.2393 99a 0.2387 4.5
86a -6.2393 103a 0.7664 1.53
87a -6.1285 99a 0.2387 1.71
87a -6.1285 100a 0.4796 1.2
88a -5.9976 103a 0.7664 1.27
90a -5.7831 100a 0.4796 6.85
90a -5.7831 102a 0.7181 1.32
92a -5.4815 103a 0.7664 1.95

107 singlet∆E (eV): 5.71Osc. strength : 3.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.9976 99a 0.2387 3.24
88a -5.9976 101a 0.5196 1.36
88a -5.9976 103a 0.7664 1.71
89a -5.8737 99a 0.2387 2.66
89a -5.8737 100a 0.4796 5.64
90a -5.7831 103a 0.7664 2.41
91a -5.6922 101a 0.5196 1.98
91a -5.6922 102a 0.7181 5.77
92a -5.4815 105a 0.9188 12.24
93a -5.2718 104a 0.8851 3.8

108 singlet∆E (eV): 5.72Osc. strength : 5.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 98a 0.1242 3.37
86a -6.2393 98a 0.1242 3.5
86a -6.2393 99a 0.2387 2.84
86a -6.2393 103a 0.7664 2.36
87a -6.1285 100a 0.4796 1.2
89a -5.8737 100a 0.4796 3.12
89a -5.8737 101a 0.5196 2.92
89a -5.8737 102a 0.7181 1.9
90a -5.7831 100a 0.4796 1.3
90a -5.7831 102a 0.7181 3.84

109 singlet∆E (eV): 5.73Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 98a 0.1242 5
86a -6.2393 98a 0.1242 1.08
87a -6.1285 98a 0.1242 1.39
87a -6.1285 99a 0.2387 1.57
88a -5.9976 100a 0.4796 1.36
88a -5.9976 103a 0.7664 1.84
89a -5.8737 101a 0.5196 2.07
89a -5.8737 102a 0.7181 1.19
90a -5.7831 99a 0.2387 1.61
90a -5.7831 101a 0.5196 7.94

110 singlet∆E (eV): 5.73Osc. strength : 3.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2393 98a 0.1242 2.3
86a -6.2393 99a 0.2387 1.07
87a -6.1285 98a 0.1242 1.06
87a -6.1285 99a 0.2387 1.7
88a -5.9976 101a 0.5196 1.07
88a -5.9976 103a 0.7664 1.21
89a -5.8737 99a 0.2387 1.84
89a -5.8737 100a 0.4796 6.3
90a -5.7831 100a 0.4796 2.68
90a -5.7831 102a 0.7181 1.02

111 singlet∆E (eV): 5.75Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.8737 100a 0.4796 1.1
90a -5.7831 103a 0.7664 1.46
91a -5.6922 102a 0.7181 1.01
91a -5.6922 104a 0.8851 2.25
92a -5.4815 105a 0.9188 3.17
94a -4.7455 107a 1.1300 2.59
94a -4.7455 108a 1.1922 3.75
94a -4.7455 110a 1.2832 1.29
94a -4.7455 111a 1.3997 1.57
94a -4.7455 112a 1.4336 9.42

112 singlet∆E (eV): 5.76Osc. strength : 2.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2393 99a 0.2387 10.8
87a -6.1285 99a 0.2387 1.8
87a -6.1285 100a 0.4796 1.54
87a -6.1285 101a 0.5196 1.04
88a -5.9976 99a 0.2387 1.23
88a -5.9976 101a 0.5196 1.8
88a -5.9976 106a 1.0562 1.03
89a -5.8737 99a 0.2387 5.26
89a -5.8737 100a 0.4796 11.22
89a -5.8737 101a 0.5196 1.01

113 singlet∆E (eV): 5.77Osc. strength : 9.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7041 98a 0.1242 1.48
85a -6.3381 98a 0.1242 3.64
88a -5.9976 103a 0.7664 2.26
90a -5.7831 102a 0.7181 3.81
92a -5.4815 105a 0.9188 1.52
92a -5.4815 106a 1.0562 6.08
93a -5.2718 107a 1.1300 2.62
93a -5.2718 108a 1.1922 1.75
93a -5.2718 109a 1.2386 1.47
93a -5.2718 110a 1.2832 1.46

114 singlet∆E (eV): 5.77Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 98a 0.1242 7.29
86a -6.2393 98a 0.1242 3.16
86a -6.2393 103a 0.7664 1.89
89a -5.8737 99a 0.2387 2.12
89a -5.8737 100a 0.4796 4.99
89a -5.8737 101a 0.5196 3.25
89a -5.8737 102a 0.7181 2.32
90a -5.7831 102a 0.7181 1.13
91a -5.6922 101a 0.5196 2
91a -5.6922 102a 0.7181 3.02

115 singlet∆E (eV): 5.78Osc. strength : 5.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.8737 100a 0.4796 4.51
89a -5.8737 101a 0.5196 7.33
89a -5.8737 102a 0.7181 4.13
89a -5.8737 103a 0.7664 3.71
90a -5.7831 101a 0.5196 4.52
90a -5.7831 102a 0.7181 5.62
91a -5.6922 102a 0.7181 1.84
92a -5.4815 107a 1.1300 1.19
93a -5.2718 104a 0.8851 3.72
93a -5.2718 105a 0.9188 1.46

116 singlet∆E (eV): 5.79Osc. strength : 3.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7041 98a 0.1242 2.97
85a -6.3381 98a 0.1242 22.37
85a -6.3381 103a 0.7664 1.82
88a -5.9976 99a 0.2387 2.99
88a -5.9976 101a 0.5196 1.47
89a -5.8737 100a 0.4796 3.98
90a -5.7831 102a 0.7181 3.92
90a -5.7831 103a 0.7664 1.63
91a -5.6922 102a 0.7181 7.07
91a -5.6922 104a 0.8851 2.14

117 singlet∆E (eV): 5.80Osc. strength : 3.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.1285 99a 0.2387 1.89
88a -5.9976 100a 0.4796 1.15
88a -5.9976 101a 0.5196 2.14
89a -5.8737 101a 0.5196 10.3
89a -5.8737 102a 0.7181 3.32
89a -5.8737 105a 0.9188 1.26
89a -5.8737 106a 1.0562 1.87
90a -5.7831 103a 0.7664 4.84
91a -5.6922 102a 0.7181 2.3
91a -5.6922 104a 0.8851 1.01

118 singlet∆E (eV): 5.81Osc. strength : 2.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7041 98a 0.1242 1.23
85a -6.3381 98a 0.1242 3.77
88a -5.9976 100a 0.4796 1.34
89a -5.8737 102a 0.7181 2.24
90a -5.7831 101a 0.5196 3.26
90a -5.7831 102a 0.7181 10.83
90a -5.7831 105a 0.9188 2.21
92a -5.4815 104a 0.8851 11.42
92a -5.4815 105a 0.9188 2.24
92a -5.4815 106a 1.0562 6.61

119 singlet∆E (eV): 5.82Osc. strength : 3.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 98a 0.1242 2.1
85a -6.3381 99a 0.2387 1.18
89a -5.8737 100a 0.4796 3.09
89a -5.8737 102a 0.7181 3.95
90a -5.7831 103a 0.7664 1.56
92a -5.4815 104a 0.8851 8.85
92a -5.4815 105a 0.9188 2.63
92a -5.4815 106a 1.0562 1.7
93a -5.2718 104a 0.8851 2.54
93a -5.2718 108a 1.1922 3.14

120 singlet∆E (eV): 5.83Osc. strength : 5.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 99a 0.2387 9.1
85a -6.3381 103a 0.7664 1.33
88a -5.9976 100a 0.4796 2.54
88a -5.9976 102a 0.7181 3.75
89a -5.8737 99a 0.2387 1.6
89a -5.8737 100a 0.4796 2.19
90a -5.7831 102a 0.7181 8.4
90a -5.7831 105a 0.9188 1.72
91a -5.6922 100a 0.4796 2.04
91a -5.6922 101a 0.5196 1.24

121 singlet∆E (eV): 5.84Osc. strength : 3.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 98a 0.1242 1.69
85a -6.3381 99a 0.2387 5.69
88a -5.9976 101a 0.5196 2.19
88a -5.9976 102a 0.7181 1.23
89a -5.8737 101a 0.5196 2.83
89a -5.8737 103a 0.7664 1.05
90a -5.7831 100a 0.4796 3.12
90a -5.7831 102a 0.7181 2.37
91a -5.6922 106a 1.0562 1.45
92a -5.4815 106a 1.0562 1.13

122 singlet∆E (eV): 5.84Osc. strength : 6.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7041 98a 0.1242 5.3
85a -6.3381 98a 0.1242 1.93
85a -6.3381 99a 0.2387 5.53
88a -5.9976 100a 0.4796 11.79
88a -5.9976 101a 0.5196 3.2
88a -5.9976 102a 0.7181 2.12
88a -5.9976 106a 1.0562 1.81
88a -5.9976 109a 1.2386 2.93
89a -5.8737 100a 0.4796 1.77
89a -5.8737 101a 0.5196 1.16

123 singlet∆E (eV): 5.85Osc. strength : 9.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7041 98a 0.1242 10.18
85a -6.3381 99a 0.2387 4.83
88a -5.9976 100a 0.4796 2.46
88a -5.9976 106a 1.0562 5.32
88a -5.9976 109a 1.2386 3.31
89a -5.8737 100a 0.4796 1.46
89a -5.8737 101a 0.5196 1.63
89a -5.8737 102a 0.7181 4.69
90a -5.7831 103a 0.7664 2.62
90a -5.7831 106a 1.0562 1.5

124 singlet∆E (eV): 5.86Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 98a 0.1242 1.41
85a -6.3381 99a 0.2387 2.22
88a -5.9976 100a 0.4796 2.87
88a -5.9976 101a 0.5196 1.26
88a -5.9976 106a 1.0562 1.94
88a -5.9976 109a 1.2386 1.26
89a -5.8737 100a 0.4796 1.16
89a -5.8737 101a 0.5196 19.81
89a -5.8737 106a 1.0562 1.05
89a -5.8737 108a 1.1922 1.08

125 singlet∆E (eV): 5.87Osc. strength : 3.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7041 98a 0.1242 14.98
85a -6.3381 98a 0.1242 1.12
85a -6.3381 106a 1.0562 1.07
86a -6.2393 103a 0.7664 1.35
88a -5.9976 106a 1.0562 1.39
88a -5.9976 109a 1.2386 2.6
89a -5.8737 101a 0.5196 6.36
89a -5.8737 103a 0.7664 1.34
91a -5.6922 104a 0.8851 2.06
91a -5.6922 106a 1.0562 2.35

126 singlet∆E (eV): 5.87Osc. strength : 2.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7041 98a 0.1242 2.55
85a -6.3381 98a 0.1242 1.46
87a -6.1285 99a 0.2387 3.25
88a -5.9976 100a 0.4796 20.42
88a -5.9976 101a 0.5196 1.58
89a -5.8737 103a 0.7664 3.4
89a -5.8737 106a 1.0562 3.88
90a -5.7831 102a 0.7181 1.76
90a -5.7831 103a 0.7664 13.62
91a -5.6922 105a 0.9188 3.62

127 singlet∆E (eV): 5.88Osc. strength : 1.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 98a 0.1242 1.27
87a -6.1285 99a 0.2387 1.6
88a -5.9976 100a 0.4796 7.6
88a -5.9976 101a 0.5196 4.46
88a -5.9976 103a 0.7664 1.69
88a -5.9976 109a 1.2386 1.09
89a -5.8737 100a 0.4796 1.84
89a -5.8737 102a 0.7181 2.87
89a -5.8737 103a 0.7664 3.87
89a -5.8737 106a 1.0562 1.12

128 singlet∆E (eV): 5.88Osc. strength : 9.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7041 98a 0.1242 10.03
85a -6.3381 98a 0.1242 1.9
85a -6.3381 99a 0.2387 1.11
88a -5.9976 100a 0.4796 1.48
89a -5.8737 101a 0.5196 6.08
89a -5.8737 102a 0.7181 2.63
92a -5.4815 107a 1.1300 1.97
92a -5.4815 108a 1.1922 1.67
93a -5.2718 108a 1.1922 3.74
93a -5.2718 109a 1.2386 1.41

129 singlet∆E (eV): 5.89Osc. strength : 2.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7041 98a 0.1242 5.64
85a -6.3381 100a 0.4796 1.12
86a -6.2393 99a 0.2387 1.65
86a -6.2393 103a 0.7664 1.26
88a -5.9976 101a 0.5196 1.86
89a -5.8737 101a 0.5196 4.46
89a -5.8737 102a 0.7181 23.49
89a -5.8737 103a 0.7664 4.69
90a -5.7831 103a 0.7664 1.57
91a -5.6922 100a 0.4796 1

130 singlet∆E (eV): 5.90Osc. strength : 6.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7041 98a 0.1242 2.9
85a -6.3381 98a 0.1242 3.41
85a -6.3381 99a 0.2387 3.25
88a -5.9976 100a 0.4796 8.48
88a -5.9976 102a 0.7181 2.63
90a -5.7831 102a 0.7181 3.25
90a -5.7831 103a 0.7664 2.05
90a -5.7831 106a 1.0562 1.63
91a -5.6922 104a 0.8851 8.58
92a -5.4815 106a 1.0562 1.19

131 singlet∆E (eV): 5.92Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7041 98a 0.1242 1.92
85a -6.3381 98a 0.1242 2.16
85a -6.3381 99a 0.2387 2.97
88a -5.9976 101a 0.5196 1.94
91a -5.6922 102a 0.7181 1.24
92a -5.4815 108a 1.1922 1.54
93a -5.2718 106a 1.0562 2.82
93a -5.2718 109a 1.2386 19.49
94a -4.7455 111a 1.3997 2.91
94a -4.7455 115a 1.7556 11.24

132 singlet∆E (eV): 5.92Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.1285 109a 1.2386 1.27
88a -5.9976 101a 0.5196 2.24
89a -5.8737 102a 0.7181 5.35
89a -5.8737 103a 0.7664 2.23
90a -5.7831 103a 0.7664 1.01
91a -5.6922 104a 0.8851 2.11
91a -5.6922 109a 1.2386 1.45
92a -5.4815 104a 0.8851 1.93
92a -5.4815 105a 0.9188 1.25
92a -5.4815 106a 1.0562 1.64

133 singlet∆E (eV): 5.93Osc. strength : 6.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 99a 0.2387 1.54
87a -6.1285 99a 0.2387 1.31
87a -6.1285 103a 0.7664 1.77
88a -5.9976 100a 0.4796 3.09
88a -5.9976 103a 0.7664 3.05
89a -5.8737 102a 0.7181 1.14
89a -5.8737 103a 0.7664 4.46
89a -5.8737 109a 1.2386 1.11
91a -5.6922 104a 0.8851 5.77
92a -5.4815 106a 1.0562 3.38

134 singlet∆E (eV): 5.94Osc. strength : 3.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 99a 0.2387 6.79
86a -6.2393 106a 1.0562 1.84
86a -6.2393 109a 1.2386 3.03
87a -6.1285 99a 0.2387 1.5
87a -6.1285 101a 0.5196 2.22
87a -6.1285 113a 1.5653 1.56
88a -5.9976 99a 0.2387 1.36
88a -5.9976 100a 0.4796 1.06
88a -5.9976 101a 0.5196 12.56
88a -5.9976 102a 0.7181 2.05

135 singlet∆E (eV): 5.95Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 98a 0.1242 3.57
91a -5.6922 104a 0.8851 2.81
91a -5.6922 106a 1.0562 1.31
92a -5.4815 106a 1.0562 1.22
92a -5.4815 110a 1.2832 2.23
93a -5.2718 110a 1.2832 12.61
94a -4.7455 115a 1.7556 1.87
97a -4.3498 119a 2.0784 1.56
97a -4.3498 120a 2.1812 41.36
97a -4.3498 122a 2.3239 1.4

136 singlet∆E (eV): 5.95Osc. strength : 4.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2393 102a 0.7181 1.28
86a -6.2393 106a 1.0562 2.18
86a -6.2393 109a 1.2386 1.64
86a -6.2393 112a 1.4336 1.23
87a -6.1285 106a 1.0562 2.28
87a -6.1285 109a 1.2386 1.46
87a -6.1285 112a 1.4336 2.8
87a -6.1285 113a 1.5653 2.96
89a -5.8737 106a 1.0562 6.53
89a -5.8737 108a 1.1922 1.59

137 singlet∆E (eV): 5.96Osc. strength : 4.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 99a 0.2387 2.97
86a -6.2393 99a 0.2387 4.21
86a -6.2393 105a 0.9188 1.16
87a -6.1285 100a 0.4796 3.28
87a -6.1285 101a 0.5196 1.51
88a -5.9976 99a 0.2387 1.89
88a -5.9976 101a 0.5196 12.93
88a -5.9976 103a 0.7664 1.71
88a -5.9976 106a 1.0562 1.91
89a -5.8737 102a 0.7181 1.81

138 singlet∆E (eV): 5.97Osc. strength : 5.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7041 98a 0.1242 1
86a -6.2393 99a 0.2387 2.15
86a -6.2393 113a 1.5653 1.2
87a -6.1285 100a 0.4796 9.16
87a -6.1285 101a 0.5196 1.01
87a -6.1285 106a 1.0562 3.55
87a -6.1285 108a 1.1922 1
87a -6.1285 109a 1.2386 5.72
90a -5.7831 103a 0.7664 2.06
90a -5.7831 104a 0.8851 1.54

139 singlet∆E (eV): 5.98Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2393 113a 1.5653 1.72
87a -6.1285 100a 0.4796 7.4
87a -6.1285 101a 0.5196 2.92
87a -6.1285 106a 1.0562 1.81
87a -6.1285 109a 1.2386 5.4
88a -5.9976 99a 0.2387 1.38
88a -5.9976 100a 0.4796 4.23
88a -5.9976 101a 0.5196 5.95
88a -5.9976 106a 1.0562 6.56
88a -5.9976 109a 1.2386 1.52

140 singlet∆E (eV): 5.99Osc. strength : 6.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2393 99a 0.2387 2.2
86a -6.2393 100a 0.4796 2.18
86a -6.2393 101a 0.5196 1.07
86a -6.2393 103a 0.7664 1.67
87a -6.1285 99a 0.2387 1.29
87a -6.1285 101a 0.5196 1.81
88a -5.9976 100a 0.4796 3.35
88a -5.9976 102a 0.7181 3.9
88a -5.9976 105a 0.9188 1.06
88a -5.9976 106a 1.0562 1.35

141 singlet∆E (eV): 5.99Osc. strength : 6.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7041 99a 0.2387 2.03
87a -6.1285 106a 1.0562 1.34
87a -6.1285 108a 1.1922 1.02
89a -5.8737 101a 0.5196 1.44
89a -5.8737 102a 0.7181 3.34
91a -5.6922 106a 1.0562 1.03
91a -5.6922 109a 1.2386 1.36
92a -5.4815 106a 1.0562 1.87
92a -5.4815 108a 1.1922 25.2
92a -5.4815 109a 1.2386 5.65

142 singlet∆E (eV): 5.99Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7041 99a 0.2387 5.01
85a -6.3381 101a 0.5196 1.41
86a -6.2393 99a 0.2387 2.66
87a -6.1285 100a 0.4796 4.21
87a -6.1285 102a 0.7181 1.23
87a -6.1285 106a 1.0562 1.57
87a -6.1285 109a 1.2386 1.22
88a -5.9976 103a 0.7664 1.2
88a -5.9976 106a 1.0562 2.06
88a -5.9976 109a 1.2386 1.55

143 singlet∆E (eV): 6.01Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7041 98a 0.1242 1.73
86a -6.2393 99a 0.2387 2.19
86a -6.2393 103a 0.7664 4
87a -6.1285 100a 0.4796 2.12
88a -5.9976 101a 0.5196 2.37
89a -5.8737 102a 0.7181 1.83
89a -5.8737 103a 0.7664 4.52
89a -5.8737 105a 0.9188 1.62
90a -5.7831 103a 0.7664 1.92
90a -5.7831 104a 0.8851 1.67

144 singlet∆E (eV): 6.01Osc. strength : 9.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.7831 104a 0.8851 1.32
90a -5.7831 105a 0.9188 3.96
92a -5.4815 107a 1.1300 1.49
92a -5.4815 108a 1.1922 4.13
93a -5.2718 111a 1.3997 3.09
93a -5.2718 112a 1.4336 2.23
94a -4.7455 115a 1.7556 5.98
94a -4.7455 117a 1.9018 2.38
96a -4.7163 115a 1.7556 5.4
96a -4.7163 116a 1.8317 10.54

145 singlet∆E (eV): 6.02Osc. strength : 5.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7041 98a 0.1242 1.58
84a -6.7041 99a 0.2387 5.76
84a -6.7041 101a 0.5196 1.04
86a -6.2393 100a 0.4796 10.41
86a -6.2393 109a 1.2386 1.01
87a -6.1285 99a 0.2387 1.46
87a -6.1285 100a 0.4796 2.74
88a -5.9976 102a 0.7181 2.11
89a -5.8737 102a 0.7181 1.89
89a -5.8737 103a 0.7664 3.18

146 singlet∆E (eV): 6.03Osc. strength : 2.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2393 100a 0.4796 1.29
87a -6.1285 101a 0.5196 2.83
88a -5.9976 102a 0.7181 2.99
90a -5.7831 102a 0.7181 2.87
90a -5.7831 103a 0.7664 1.99
90a -5.7831 104a 0.8851 5.04
90a -5.7831 105a 0.9188 2.24
90a -5.7831 106a 1.0562 1.56
91a -5.6922 105a 0.9188 3.64
92a -5.4815 107a 1.1300 1.47

147 singlet∆E (eV): 6.04Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7041 99a 0.2387 1.19
85a -6.3381 99a 0.2387 8.8
85a -6.3381 101a 0.5196 1.34
86a -6.2393 99a 0.2387 2.34
86a -6.2393 100a 0.4796 1.06
87a -6.1285 99a 0.2387 1.34
87a -6.1285 100a 0.4796 6.41
87a -6.1285 101a 0.5196 2.83
88a -5.9976 101a 0.5196 2.34
88a -5.9976 102a 0.7181 4.14

148 singlet∆E (eV): 6.05Osc. strength : 2.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7041 99a 0.2387 1.84
85a -6.3381 99a 0.2387 8.83
85a -6.3381 100a 0.4796 1.19
87a -6.1285 100a 0.4796 2.88
87a -6.1285 101a 0.5196 2.1
88a -5.9976 102a 0.7181 17.71
88a -5.9976 103a 0.7664 1.13
88a -5.9976 106a 1.0562 1.18
90a -5.7831 103a 0.7664 1.05
90a -5.7831 104a 0.8851 1.3

149 singlet∆E (eV): 6.06Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7041 99a 0.2387 6.98
84a -6.7041 101a 0.5196 1.12
86a -6.2393 100a 0.4796 5.56
87a -6.1285 101a 0.5196 3.75
88a -5.9976 102a 0.7181 1.57
90a -5.7831 102a 0.7181 1.1
90a -5.7831 104a 0.8851 2.03
90a -5.7831 105a 0.9188 8.48
90a -5.7831 106a 1.0562 1.11
90a -5.7831 107a 1.1300 1.06

150 singlet∆E (eV): 6.06Osc. strength : 5.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2393 100a 0.4796 5.37
87a -6.1285 99a 0.2387 2.09
87a -6.1285 101a 0.5196 6.75
91a -5.6922 105a 0.9188 2.96
91a -5.6922 106a 1.0562 2.55
91a -5.6922 109a 1.2386 6.4
92a -5.4815 107a 1.1300 3.82
93a -5.2718 111a 1.3997 1.74
93a -5.2718 112a 1.4336 3.94
94a -4.7455 114a 1.6426 6.65

151 singlet∆E (eV): 6.07Osc. strength : 9.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7041 98a 0.1242 1.33
84a -6.7041 99a 0.2387 1.34
85a -6.3381 99a 0.2387 1.76
87a -6.1285 101a 0.5196 1.4
87a -6.1285 102a 0.7181 3.94
88a -5.9976 101a 0.5196 1.04
88a -5.9976 102a 0.7181 2.43
89a -5.8737 106a 1.0562 1.6
90a -5.7831 103a 0.7664 1.39
90a -5.7831 109a 1.2386 1.14

152 singlet∆E (eV): 6.07Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2393 100a 0.4796 1.94
87a -6.1285 101a 0.5196 2.1
88a -5.9976 102a 0.7181 4.62
89a -5.8737 103a 0.7664 1.14
90a -5.7831 105a 0.9188 1.5
92a -5.4815 107a 1.1300 1.8
92a -5.4815 111a 1.3997 2.96
93a -5.2718 109a 1.2386 2.7
93a -5.2718 111a 1.3997 3.71
93a -5.2718 112a 1.4336 5.24

153 singlet∆E (eV): 6.08Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7041 99a 0.2387 1.18
86a -6.2393 101a 0.5196 2.23
86a -6.2393 102a 0.7181 3.68
87a -6.1285 100a 0.4796 1.03
87a -6.1285 101a 0.5196 1.6
87a -6.1285 106a 1.0562 1.46
87a -6.1285 108a 1.1922 2.14
89a -5.8737 106a 1.0562 1.26
90a -5.7831 105a 0.9188 2.42
90a -5.7831 106a 1.0562 4.4

154 singlet∆E (eV): 6.08Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7041 99a 0.2387 1.62
86a -6.2393 99a 0.2387 2.27
86a -6.2393 103a 0.7664 1.67
87a -6.1285 100a 0.4796 3.6
88a -5.9976 102a 0.7181 1.37
90a -5.7831 106a 1.0562 2.28
91a -5.6922 106a 1.0562 4.87
91a -5.6922 109a 1.2386 1.95
92a -5.4815 107a 1.1300 2.18
93a -5.2718 111a 1.3997 2.31

155 singlet∆E (eV): 6.08Osc. strength : 2.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 101a 0.5196 2.52
85a -6.3381 103a 0.7664 3.22
86a -6.2393 100a 0.4796 2.07
87a -6.1285 100a 0.4796 3.05
87a -6.1285 101a 0.5196 1.79
88a -5.9976 101a 0.5196 2.59
88a -5.9976 102a 0.7181 8.58
88a -5.9976 104a 0.8851 2.68
88a -5.9976 106a 1.0562 1.09
88a -5.9976 107a 1.1300 1.09

156 singlet∆E (eV): 6.09Osc. strength : 3.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7041 98a 0.1242 1.26
85a -6.3381 103a 0.7664 1.67
87a -6.1285 101a 0.5196 1.16
90a -5.7831 104a 0.8851 2.79
90a -5.7831 105a 0.9188 1.28
90a -5.7831 106a 1.0562 1.49
91a -5.6922 104a 0.8851 1.39
91a -5.6922 107a 1.1300 1.37
91a -5.6922 109a 1.2386 1.04
92a -5.4815 110a 1.2832 3.92

157 singlet∆E (eV): 6.10Osc. strength : 5.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 101a 0.5196 1.68
85a -6.3381 103a 0.7664 2.13
86a -6.2393 100a 0.4796 1.93
86a -6.2393 101a 0.5196 2.68
87a -6.1285 100a 0.4796 4.11
87a -6.1285 102a 0.7181 3.05
88a -5.9976 102a 0.7181 3.25
88a -5.9976 106a 1.0562 2.77
90a -5.7831 104a 0.8851 5.93
90a -5.7831 105a 0.9188 4.15

158 singlet∆E (eV): 6.10Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7041 99a 0.2387 2.18
85a -6.3381 101a 0.5196 3.57
86a -6.2393 100a 0.4796 1.09
86a -6.2393 101a 0.5196 1.27
87a -6.1285 100a 0.4796 1.1
87a -6.1285 102a 0.7181 4.44
87a -6.1285 103a 0.7664 1.82
88a -5.9976 102a 0.7181 1.51
88a -5.9976 103a 0.7664 1.45
89a -5.8737 103a 0.7664 1.2

159 singlet∆E (eV): 6.11Osc. strength : 2.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7041 99a 0.2387 4.02
87a -6.1285 100a 0.4796 1.54
90a -5.7831 104a 0.8851 1.94
90a -5.7831 105a 0.9188 4.69
92a -5.4815 110a 1.2832 6.37
92a -5.4815 111a 1.3997 3.15
92a -5.4815 112a 1.4336 2.81
93a -5.2718 110a 1.2832 2.86
94a -4.7455 117a 1.9018 1.34
95a -4.7368 111a 1.3997 1.4

160 singlet∆E (eV): 6.11Osc. strength : 3.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7041 99a 0.2387 1.48
86a -6.2393 100a 0.4796 4.39
86a -6.2393 101a 0.5196 3.63
90a -5.7831 104a 0.8851 8.25
90a -5.7831 105a 0.9188 6.55
90a -5.7831 109a 1.2386 1.02
91a -5.6922 105a 0.9188 5.54
92a -5.4815 110a 1.2832 1.33
92a -5.4815 112a 1.4336 2.98
93a -5.2718 111a 1.3997 4.09

161 singlet∆E (eV): 6.12Osc. strength : 2.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7041 99a 0.2387 3.49
85a -6.3381 103a 0.7664 3.67
86a -6.2393 100a 0.4796 18.32
86a -6.2393 101a 0.5196 9.16
87a -6.1285 101a 0.5196 8.17
87a -6.1285 103a 0.7664 1.38
87a -6.1285 105a 0.9188 1.14
87a -6.1285 106a 1.0562 2.32
88a -5.9976 102a 0.7181 1.75
88a -5.9976 104a 0.8851 1.3

162 singlet∆E (eV): 6.13Osc. strength : 4.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7041 99a 0.2387 4.37
85a -6.3381 100a 0.4796 1.31
86a -6.2393 103a 0.7664 1.2
89a -5.8737 103a 0.7664 6.27
89a -5.8737 104a 0.8851 17.98
89a -5.8737 105a 0.9188 2.79
89a -5.8737 106a 1.0562 1.33
89a -5.8737 107a 1.1300 1.2
90a -5.7831 103a 0.7664 1.35
90a -5.7831 104a 0.8851 1.44

163 singlet∆E (eV): 6.13Osc. strength : 5.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7041 99a 0.2387 4.92
86a -6.2393 101a 0.5196 1.23
86a -6.2393 102a 0.7181 1.14
87a -6.1285 101a 0.5196 15.2
87a -6.1285 104a 0.8851 1.18
88a -5.9976 106a 1.0562 1.28
90a -5.7831 102a 0.7181 1.87
90a -5.7831 104a 0.8851 4.39
90a -5.7831 105a 0.9188 2.55
92a -5.4815 108a 1.1922 1.96

164 singlet∆E (eV): 6.14Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7041 99a 0.2387 2.32
85a -6.3381 103a 0.7664 1.14
86a -6.2393 100a 0.4796 1.95
86a -6.2393 101a 0.5196 3.38
87a -6.1285 101a 0.5196 2.65
88a -5.9976 103a 0.7664 2.09
89a -5.8737 104a 0.8851 4.77
89a -5.8737 105a 0.9188 1.07
90a -5.7831 105a 0.9188 1.44
90a -5.7831 106a 1.0562 1.88

165 singlet∆E (eV): 6.15Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7041 99a 0.2387 2.7
85a -6.3381 103a 0.7664 1.12
86a -6.2393 101a 0.5196 5.59
87a -6.1285 100a 0.4796 2.02
87a -6.1285 101a 0.5196 4.33
87a -6.1285 102a 0.7181 2.77
87a -6.1285 108a 1.1922 1.56
88a -5.9976 102a 0.7181 1.07
88a -5.9976 104a 0.8851 1.14
89a -5.8737 105a 0.9188 1.49

166 singlet∆E (eV): 6.15Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 101a 0.5196 1.5
86a -6.2393 101a 0.5196 1.11
87a -6.1285 102a 0.7181 1.24
88a -5.9976 103a 0.7664 2.5
91a -5.6922 107a 1.1300 5.51
91a -5.6922 108a 1.1922 2.49
91a -5.6922 112a 1.4336 2.02
92a -5.4815 110a 1.2832 2
93a -5.2718 111a 1.3997 4.42
93a -5.2718 112a 1.4336 3

167 singlet∆E (eV): 6.16Osc. strength : 9.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 101a 0.5196 2.37
87a -6.1285 102a 0.7181 1.98
87a -6.1285 103a 0.7664 1.46
89a -5.8737 103a 0.7664 2.64
89a -5.8737 104a 0.8851 6.17
89a -5.8737 105a 0.9188 4.64
90a -5.7831 104a 0.8851 1.91
91a -5.6922 107a 1.1300 6.09
91a -5.6922 108a 1.1922 1.57
92a -5.4815 105a 0.9188 1.14

168 singlet∆E (eV): 6.17Osc. strength : 1.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7041 99a 0.2387 1.2
85a -6.3381 101a 0.5196 1.7
88a -5.9976 103a 0.7664 2.41
91a -5.6922 107a 1.1300 9.06
91a -5.6922 108a 1.1922 1.07
93a -5.2718 113a 1.5653 2.24
94a -4.7455 115a 1.7556 5.58
94a -4.7455 117a 1.9018 6.89
94a -4.7455 118a 1.9794 33.64
94a -4.7455 119a 2.0784 5.08

169 singlet∆E (eV): 6.18Osc. strength : 8.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 100a 0.4796 5.02
87a -6.1285 100a 0.4796 1.03
87a -6.1285 102a 0.7181 3.35
88a -5.9976 105a 0.9188 1.14
89a -5.8737 105a 0.9188 6.69
89a -5.8737 107a 1.1300 1.45
91a -5.6922 107a 1.1300 1.1
92a -5.4815 110a 1.2832 1.66
92a -5.4815 111a 1.3997 6.29
95a -4.7368 115a 1.7556 1.3

170 singlet∆E (eV): 6.18Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7041 99a 0.2387 1.59
86a -6.2393 99a 0.2387 1.39
86a -6.2393 100a 0.4796 7.08
86a -6.2393 101a 0.5196 16.89
86a -6.2393 106a 1.0562 1.87
86a -6.2393 112a 1.4336 1.06
87a -6.1285 101a 0.5196 1.24
87a -6.1285 102a 0.7181 3.65
87a -6.1285 104a 0.8851 1.76
89a -5.8737 103a 0.7664 1.33

171 singlet∆E (eV): 6.19Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2393 101a 0.5196 8.12
87a -6.1285 102a 0.7181 1.24
88a -5.9976 104a 0.8851 1.49
89a -5.8737 104a 0.8851 11.81
89a -5.8737 105a 0.9188 4.09
89a -5.8737 107a 1.1300 4.14
92a -5.4815 109a 1.2386 1.53
92a -5.4815 110a 1.2832 1.38
92a -5.4815 111a 1.3997 1.32
92a -5.4815 112a 1.4336 1.76

172 singlet∆E (eV): 6.20Osc. strength : 4.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 100a 0.4796 1.38
86a -6.2393 102a 0.7181 1.5
88a -5.9976 105a 0.9188 1.5
89a -5.8737 102a 0.7181 1.28
89a -5.8737 103a 0.7664 1.36
89a -5.8737 104a 0.8851 6.77
89a -5.8737 105a 0.9188 9.65
89a -5.8737 107a 1.1300 1.97
90a -5.7831 104a 0.8851 1.01
90a -5.7831 106a 1.0562 15.24

173 singlet∆E (eV): 6.20Osc. strength : 9.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7041 99a 0.2387 1.53
85a -6.3381 100a 0.4796 17.04
85a -6.3381 102a 0.7181 1.02
86a -6.2393 100a 0.4796 1.93
86a -6.2393 101a 0.5196 3.64
87a -6.1285 102a 0.7181 4.42
88a -5.9976 104a 0.8851 4.76
88a -5.9976 105a 0.9188 2.2
88a -5.9976 107a 1.1300 1.3
89a -5.8737 105a 0.9188 1.32

174 singlet∆E (eV): 6.21Osc. strength : 7.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 100a 0.4796 3.23
85a -6.3381 101a 0.5196 11.59
85a -6.3381 102a 0.7181 3.12
86a -6.2393 102a 0.7181 2.73
87a -6.1285 102a 0.7181 3.85
88a -5.9976 102a 0.7181 1.09
88a -5.9976 103a 0.7664 2.71
88a -5.9976 104a 0.8851 2.8
91a -5.6922 104a 0.8851 1.88
91a -5.6922 107a 1.1300 18.45

175 singlet∆E (eV): 6.21Osc. strength : 3.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 100a 0.4796 10.36
86a -6.2393 100a 0.4796 2.27
87a -6.1285 102a 0.7181 11.6
89a -5.8737 105a 0.9188 1.84
89a -5.8737 106a 1.0562 1.99
90a -5.7831 106a 1.0562 4.06
90a -5.7831 108a 1.1922 2.98
91a -5.6922 108a 1.1922 1.63
92a -5.4815 112a 1.4336 5.99
93a -5.2718 111a 1.3997 2.05

176 singlet∆E (eV): 6.22Osc. strength : 5.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.1285 100a 0.4796 1.09
88a -5.9976 104a 0.8851 6.88
88a -5.9976 107a 1.1300 1.45
89a -5.8737 104a 0.8851 2.03
89a -5.8737 105a 0.9188 4.58
89a -5.8737 107a 1.1300 1.02
90a -5.7831 107a 1.1300 2.12
91a -5.6922 103a 0.7664 1.8
91a -5.6922 110a 1.2832 6.7
92a -5.4815 112a 1.4336 1.86

177 singlet∆E (eV): 6.22Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 101a 0.5196 2.69
87a -6.1285 102a 0.7181 1.72
88a -5.9976 106a 1.0562 1.24
88a -5.9976 107a 1.1300 1.02
89a -5.8737 103a 0.7664 2.41
89a -5.8737 104a 0.8851 2.08
89a -5.8737 106a 1.0562 4.32
89a -5.8737 107a 1.1300 1.76
89a -5.8737 108a 1.1922 1.62
90a -5.7831 104a 0.8851 1.75

178 singlet∆E (eV): 6.23Osc. strength : 5.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 100a 0.4796 2.01
86a -6.2393 101a 0.5196 3
86a -6.2393 102a 0.7181 1.05
86a -6.2393 106a 1.0562 1.19
87a -6.1285 102a 0.7181 4.16
88a -5.9976 102a 0.7181 1.2
89a -5.8737 105a 0.9188 2.57
89a -5.8737 108a 1.1922 1.2
90a -5.7831 106a 1.0562 4.84
90a -5.7831 107a 1.1300 3.46

179 singlet∆E (eV): 6.23Osc. strength : 4.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 100a 0.4796 2.54
85a -6.3381 101a 0.5196 6.25
87a -6.1285 102a 0.7181 6.5
88a -5.9976 104a 0.8851 1.94
88a -5.9976 105a 0.9188 5.81
88a -5.9976 106a 1.0562 1.14
88a -5.9976 107a 1.1300 1.55
89a -5.8737 107a 1.1300 1.19
90a -5.7831 106a 1.0562 1.04
90a -5.7831 108a 1.1922 4.52

180 singlet∆E (eV): 6.24Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 100a 0.4796 12.61
85a -6.3381 101a 0.5196 16.04
86a -6.2393 100a 0.4796 1.98
86a -6.2393 101a 0.5196 1.64
88a -5.9976 107a 1.1300 1.32
89a -5.8737 105a 0.9188 2.56
90a -5.7831 107a 1.1300 1.54
91a -5.6922 106a 1.0562 5.52
91a -5.6922 108a 1.1922 1.13
91a -5.6922 109a 1.2386 5.73

181 singlet∆E (eV): 6.25Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2393 101a 0.5196 1.3
89a -5.8737 106a 1.0562 3.71
90a -5.7831 106a 1.0562 2.58
90a -5.7831 107a 1.1300 4.64
90a -5.7831 108a 1.1922 5.7
90a -5.7831 109a 1.2386 3.05
90a -5.7831 110a 1.2832 4.24
91a -5.6922 110a 1.2832 1.1
92a -5.4815 114a 1.6426 1.76
93a -5.2718 114a 1.6426 3.09

182 singlet∆E (eV): 6.25Osc. strength : 1.39E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 102a 0.7181 5.26
86a -6.2393 102a 0.7181 6.9
88a -5.9976 105a 0.9188 4.95
89a -5.8737 104a 0.8851 3.31
89a -5.8737 105a 0.9188 2.68
89a -5.8737 106a 1.0562 8.97
90a -5.7831 106a 1.0562 1.51
90a -5.7831 107a 1.1300 6
91a -5.6922 110a 1.2832 1.28
92a -5.4815 109a 1.2386 1.09

183 singlet∆E (eV): 6.27Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 101a 0.5196 1.78
85a -6.3381 102a 0.7181 1.91
86a -6.2393 101a 0.5196 1.69
86a -6.2393 102a 0.7181 1.42
86a -6.2393 106a 1.0562 1.43
89a -5.8737 105a 0.9188 1.16
90a -5.7831 106a 1.0562 2.75
90a -5.7831 109a 1.2386 2.68
90a -5.7831 110a 1.2832 3.57
91a -5.6922 108a 1.1922 5.05

184 singlet∆E (eV): 6.28Osc. strength : 6.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 100a 0.4796 3.07
86a -6.2393 102a 0.7181 6.52
88a -5.9976 105a 0.9188 4.1
89a -5.8737 105a 0.9188 3.24
90a -5.7831 108a 1.1922 1.64
90a -5.7831 109a 1.2386 1.33
90a -5.7831 110a 1.2832 2.17
91a -5.6922 108a 1.1922 14.87
91a -5.6922 109a 1.2386 4.93
91a -5.6922 112a 1.4336 4.39

185 singlet∆E (eV): 6.28Osc. strength : 2.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 101a 0.5196 1.58
85a -6.3381 102a 0.7181 2.63
86a -6.2393 102a 0.7181 10.9
86a -6.2393 104a 0.8851 1.35
87a -6.1285 102a 0.7181 4.8
87a -6.1285 105a 0.9188 1.94
88a -5.9976 102a 0.7181 1.06
88a -5.9976 103a 0.7664 2.03
88a -5.9976 105a 0.9188 3.5
88a -5.9976 106a 1.0562 1.7

186 singlet∆E (eV): 6.29Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2393 102a 0.7181 2.62
87a -6.1285 102a 0.7181 2.2
90a -5.7831 107a 1.1300 3.91
90a -5.7831 108a 1.1922 20.46
91a -5.6922 107a 1.1300 1.76
91a -5.6922 108a 1.1922 3.14
91a -5.6922 110a 1.2832 1.57
91a -5.6922 111a 1.3997 1.14
93a -5.2718 113a 1.5653 1.43
94a -4.7455 115a 1.7556 1.43

187 singlet∆E (eV): 6.30Osc. strength : 8.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 100a 0.4796 1.05
85a -6.3381 102a 0.7181 1.33
87a -6.1285 102a 0.7181 3.04
88a -5.9976 105a 0.9188 1.55
89a -5.8737 105a 0.9188 2.44
89a -5.8737 108a 1.1922 2.19
90a -5.7831 107a 1.1300 3.21
91a -5.6922 108a 1.1922 1.15
92a -5.4815 108a 1.1922 1.14
92a -5.4815 111a 1.3997 2.49

188 singlet∆E (eV): 6.31Osc. strength : 9.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 100a 0.4796 4.06
85a -6.3381 101a 0.5196 2.77
85a -6.3381 102a 0.7181 1.17
87a -6.1285 105a 0.9188 3.04
88a -5.9976 104a 0.8851 1.78
88a -5.9976 105a 0.9188 12.51
88a -5.9976 108a 1.1922 2.04
89a -5.8737 104a 0.8851 3.01
89a -5.8737 106a 1.0562 1.82
89a -5.8737 107a 1.1300 8.32

189 singlet∆E (eV): 6.31Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 100a 0.4796 2.33
85a -6.3381 101a 0.5196 2.78
85a -6.3381 102a 0.7181 2.26
85a -6.3381 103a 0.7664 1.4
85a -6.3381 109a 1.2386 1.52
86a -6.2393 102a 0.7181 2.99
88a -5.9976 103a 0.7664 1.68
88a -5.9976 105a 0.9188 2.6
88a -5.9976 108a 1.1922 1.53
89a -5.8737 104a 0.8851 2.58

190 singlet∆E (eV): 6.32Osc. strength : 2.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 102a 0.7181 1.95
85a -6.3381 103a 0.7664 1.03
86a -6.2393 102a 0.7181 2.21
88a -5.9976 105a 0.9188 1.93
88a -5.9976 108a 1.1922 1.11
89a -5.8737 106a 1.0562 3.49
89a -5.8737 108a 1.1922 6.64
89a -5.8737 112a 1.4336 1.48
90a -5.7831 107a 1.1300 1.56
90a -5.7831 108a 1.1922 3.25

191 singlet∆E (eV): 6.32Osc. strength : 8.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 102a 0.7181 1.74
87a -6.1285 105a 0.9188 1.29
88a -5.9976 104a 0.8851 3.84
88a -5.9976 105a 0.9188 2.18
89a -5.8737 108a 1.1922 4.36
92a -5.4815 113a 1.5653 1.51
94a -4.7455 115a 1.7556 1.51
94a -4.7455 118a 1.9794 2.04
94a -4.7455 119a 2.0784 1.53
95a -4.7368 115a 1.7556 2.78

192 singlet∆E (eV): 6.33Osc. strength : 6.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 102a 0.7181 4.04
86a -6.2393 101a 0.5196 1.11
87a -6.1285 105a 0.9188 1.62
88a -5.9976 104a 0.8851 5.67
88a -5.9976 105a 0.9188 2.8
89a -5.8737 106a 1.0562 1.1
89a -5.8737 107a 1.1300 6.35
89a -5.8737 108a 1.1922 2.67
90a -5.7831 109a 1.2386 4.35
90a -5.7831 110a 1.2832 2.14

193 singlet∆E (eV): 6.34Osc. strength : 2.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2393 102a 0.7181 3.42
87a -6.1285 105a 0.9188 1.4
89a -5.8737 104a 0.8851 2.35
89a -5.8737 105a 0.9188 1.03
89a -5.8737 107a 1.1300 3.05
89a -5.8737 110a 1.2832 1.12
90a -5.7831 104a 0.8851 1.01
90a -5.7831 107a 1.1300 12.58
90a -5.7831 108a 1.1922 7.25
90a -5.7831 111a 1.3997 1.11

194 singlet∆E (eV): 6.34Osc. strength : 4.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 102a 0.7181 1.01
86a -6.2393 104a 0.8851 1.36
87a -6.1285 103a 0.7664 2.03
87a -6.1285 105a 0.9188 1.89
89a -5.8737 106a 1.0562 2.99
89a -5.8737 108a 1.1922 3.39
89a -5.8737 112a 1.4336 1.28
90a -5.7831 108a 1.1922 3.42
90a -5.7831 110a 1.2832 2.19
90a -5.7831 111a 1.3997 1.45

195 singlet∆E (eV): 6.36Osc. strength : 6.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 103a 0.7664 1.7
85a -6.3381 109a 1.2386 1.36
86a -6.2393 102a 0.7181 3.78
87a -6.1285 105a 0.9188 1.99
88a -5.9976 105a 0.9188 3.54
88a -5.9976 108a 1.1922 1.29
88a -5.9976 113a 1.5653 1.33
89a -5.8737 104a 0.8851 1.5
89a -5.8737 107a 1.1300 4.49
90a -5.7831 108a 1.1922 1.13

196 singlet∆E (eV): 6.36Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 103a 0.7664 4.91
86a -6.2393 103a 0.7664 1.23
87a -6.1285 105a 0.9188 1.07
88a -5.9976 104a 0.8851 2.95
89a -5.8737 106a 1.0562 1.12
89a -5.8737 108a 1.1922 1.01
91a -5.6922 108a 1.1922 3.68
92a -5.4815 113a 1.5653 11.48
94a -4.7455 116a 1.8317 2.79
94a -4.7455 119a 2.0784 2.79

197 singlet∆E (eV): 6.37Osc. strength : 2.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7041 99a 0.2387 1.29
85a -6.3381 101a 0.5196 1.82
85a -6.3381 103a 0.7664 10.06
86a -6.2393 102a 0.7181 2.94
86a -6.2393 103a 0.7664 2.39
86a -6.2393 104a 0.8851 1.32
87a -6.1285 104a 0.8851 1.4
87a -6.1285 105a 0.9188 1.96
88a -5.9976 104a 0.8851 12.71
88a -5.9976 108a 1.1922 1.14

198 singlet∆E (eV): 6.38Osc. strength : 2.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 102a 0.7181 1.72
89a -5.8737 107a 1.1300 1.34
90a -5.7831 107a 1.1300 4.5
90a -5.7831 110a 1.2832 3.04
90a -5.7831 111a 1.3997 5.61
91a -5.6922 111a 1.3997 1.24
92a -5.4815 111a 1.3997 2.85
92a -5.4815 114a 1.6426 1.85
92a -5.4815 115a 1.7556 1.27
93a -5.2718 114a 1.6426 4.05

199 singlet∆E (eV): 6.39Osc. strength : 5.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3381 101a 0.5196 2.2
85a -6.3381 103a 0.7664 6.45
86a -6.2393 102a 0.7181 1.95
88a -5.9976 104a 0.8851 2.74
88a -5.9976 105a 0.9188 4.89
88a -5.9976 106a 1.0562 2.39
88a -5.9976 112a 1.4336 1.05
89a -5.8737 107a 1.1300 1.57
91a -5.6922 110a 1.2832 2.85
91a -5.6922 111a 1.3997 1.63

200 singlet∆E (eV): 6.39Osc. strength : 2.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7041 99a 0.2387 1.43
84a -6.7041 100a 0.4796 2.27
84a -6.7041 103a 0.7664 2.68
84a -6.7041 104a 0.8851 1.11
85a -6.3381 103a 0.7664 2.58
85a -6.3381 109a 1.2386 1.77
86a -6.2393 105a 0.9188 3.02
87a -6.1285 103a 0.7664 2.13
87a -6.1285 104a 0.8851 5.47
88a -5.9976 104a 0.8851 1.96

Final results

Total Energy -2172.98225864 Eh
Final Single Point Energy -2172.90407066
CPCM Dielectric -0.86706813 Eh
Nuclear Repulsion 2448.70032053 Eh

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