GENERAL INFO

Title: /Principal_dataset/3i 3i-f-cation_dmso__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328711
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C13H14N6O2S3
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 2

Bond distances

Atom1 Atom2 Distance
S1 C21 1.647317
S2 C19 1.647766
H3 C11 1.080818
N4 H26 1.025206
N4 H27 1.062391
N4 H38 1.028780
N4 C22 1.441575
N5 H28 1.073188
N5 H37 1.027537
N5 H29 1.026687
N5 C16 1.437397
O6 C25 1.230899
O7 C15 1.230553
C8 H30 1.092445
C8 C14 1.509978
C8 C24 1.504826
C8 C12 1.504064
C9 C11 1.359662
C9 H31 1.082346
C9 C10 1.418274
C10 H32 1.082113
C10 C12 1.363203
C11 S13 1.708761
C12 S13 1.723646
C14 C15 1.448474
C14 C16 1.349278
C15 N17 1.368995
C16 N18 1.350447
N17 H36 1.014710
N17 C19 1.359890
N18 H35 1.015939
N18 C19 1.361852
N20 C21 1.363083
N20 H34 1.015732
N20 C22 1.348674
C21 N23 1.359607
C22 C24 1.350343
N23 H33 1.014757
N23 C25 1.370103
C24 C25 1.444069

Solvation input

CPCM Dielectric -0.36415935Eh

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 -2175.78024969 Eh
Nuclear Repulsion 2620.07442192 Eh
Electronic Energy -4795.85467161 Eh
One Electron Energy -8144.68808716 Eh
Two Electron Energy 3348.83341555 Eh
Potential Energy -4344.14442614 Eh
Kinetic Energy 2168.36417645 Eh
Virial Ratio 2.00342012

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 5.50157 -4.52064 0.98092
y -0.92287 -0.71845 -1.64132
z 7.09462 -5.67791 1.41671
μ [Debye] 6.04884

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 -79.959584 0.00 0 0.0000
1 singlet -79.824956 3.66 29547 338.442 5.70E-04 -6.14E-02 2.57E-02 4.37E-02 7.97E-02
2 singlet -79.824676 3.67 29609 337.741 1.10E-04 -3.42E-02 4.23E-03 6.10E-03 3.50E-02
3 singlet -79.818380 3.84 30991 322.682 7.24E-02 7.65E-01 -4.28E-01 -2.79E-02 8.77E-01
4 singlet -79.812307 4.01 32323 309.376 2.20E-01 1.15 -7.60E-01 -5.75E-01 1.50
5 singlet -79.809619 4.08 32913 303.831 1.42E-02 -7.21E-03 -2.00E-02 3.76E-01 3.77E-01
6 singlet -79.806583 4.16 33580 297.801 9.34E-04 4.01E-02 -5.01E-02 7.09E-02 9.57E-02
7 singlet -79.806193 4.17 33665 297.044 2.50E-03 6.77E-02 -2.55E-02 1.38E-01 1.56E-01
8 singlet -79.805444 4.19 33830 295.602 6.42E-03 -2.05E-01 4.18E-02 -1.35E-01 2.50E-01
9 singlet -79.799137 4.37 35214 283.981 1.19E-02 -7.57E-03 -1.66E-02 3.34E-01 3.34E-01
10 singlet -79.795237 4.47 36070 277.242 5.68E-03 -2.11E-01 3.78E-02 7.42E-02 2.27E-01
11 singlet -79.794947 4.48 36134 276.753 8.92E-02 8.94E-01 -4.91E-02 -9.99E-02 9.01E-01
12 singlet -79.794198 4.50 36298 275.500 2.85E-03 -1.59E-01 -2.10E-02 7.08E-03 1.60E-01
13 singlet -79.793444 4.52 36463 274.251 1.02E-02 -2.83E-01 2.79E-02 1.04E-01 3.03E-01
14 singlet -79.789031 4.64 37432 267.154 4.70E-02 6.39E-01 -7.06E-02 1.03E-02 6.43E-01
15 singlet -79.785297 4.74 38251 261.431 3.20E-01 -1.61 3.40E-01 -2.02E-01 1.65
16 singlet -79.783345 4.80 38680 258.534 7.18E-02 -3.59E-01 1.61E-01 6.75E-01 7.81E-01
17 singlet -79.781356 4.85 39116 255.649 3.22E-01 1.36 -2.53E-01 -8.95E-01 1.64
18 singlet -79.775422 5.01 40419 247.412 1.02E-01 -1.12E-01 5.29E-02 -9.04E-01 9.13E-01
19 singlet -79.774874 5.03 40539 246.678 4.65E-03 4.82E-02 2.24E-02 -1.86E-01 1.94E-01
20 singlet -79.772933 5.08 40965 244.112 2.96E-02 -2.06E-01 3.32E-02 -4.40E-01 4.87E-01
21 singlet -79.771750 5.11 41225 242.575 3.02E-01 -1.49E-01 2.31E-02 1.54 1.55
22 singlet -79.769570 5.17 41703 239.792 2.81E-01 -1.38 5.10E-01 -1.87E-01 1.49
23 singlet -79.764323 5.31 42855 233.349 1.41E-02 4.47E-02 -1.74E-03 -3.26E-01 3.29E-01
24 singlet -79.760570 5.42 43678 228.948 2.01E-02 -3.55E-01 1.41E-01 7.30E-02 3.89E-01
25 singlet -79.758427 5.47 44149 226.510 1.23E-02 1.11E-01 2.79E-01 4.28E-02 3.03E-01
26 singlet -79.758143 5.48 44211 226.190 2.52E-02 2.09E-01 -1.99E-01 -3.22E-01 4.33E-01
27 singlet -79.755471 5.55 44797 223.229 5.55E-03 3.86E-02 -1.46E-02 -1.97E-01 2.02E-01
28 singlet -79.754335 5.59 45047 221.994 2.74E-02 6.78E-02 1.45E-01 4.17E-01 4.47E-01
29 singlet -79.753696 5.60 45187 221.304 9.09E-04 4.76E-02 5.54E-02 3.58E-02 8.14E-02
30 singlet -79.751335 5.67 45705 218.795 3.92E-02 1.54E-01 -1.15E-01 -4.95E-01 5.31E-01
31 singlet -79.748817 5.74 46258 216.182 9.28E-03 2.44E-01 -7.91E-02 6.93E-03 2.57E-01
32 singlet -79.747619 5.77 46521 214.960 6.17E-03 -1.50E-01 -1.41E-01 -3.57E-02 2.09E-01
33 singlet -79.746389 5.80 46791 213.720 1.25E-02 1.10E-01 -9.42E-02 -2.59E-01 2.97E-01
34 singlet -79.746254 5.80 46820 213.585 1.65E-02 1.64E-01 -6.35E-02 2.91E-01 3.40E-01
35 singlet -79.743153 5.89 47501 210.524 6.52E-02 6.48E-01 1.78E-01 2.55E-03 6.72E-01
36 singlet -79.742770 5.90 47585 210.152 7.16E-02 -4.97E-01 -1.81E-01 -4.63E-01 7.03E-01
37 singlet -79.742547 5.91 47634 209.936 1.63E-02 -1.50E-01 2.58E-01 1.52E-01 3.36E-01
38 singlet -79.741531 5.93 47857 208.958 2.78E-02 -9.31E-02 -4.01E-01 -1.47E-01 4.37E-01
39 singlet -79.740960 5.95 47982 208.412 9.22E-02 -4.56E-01 -6.50E-01 4.24E-02 7.95E-01
40 singlet -79.740727 5.96 48033 208.191 2.38E-02 -3.60E-01 1.33E-01 -1.25E-01 4.04E-01
41 singlet -79.737239 6.05 48799 204.925 3.87E-02 -5.88E-02 6.20E-02 -5.03E-01 5.10E-01
42 singlet -79.736111 6.08 49047 203.890 8.53E-03 7.14E-02 2.12E-01 -8.33E-02 2.39E-01
43 singlet -79.734727 6.12 49350 202.635 2.62E-02 -3.50E-01 2.17E-01 7.18E-02 4.18E-01
44 singlet -79.733125 6.16 49702 201.202 4.23E-02 -3.44E-01 3.10E-01 2.55E-01 5.29E-01
45 singlet -79.728217 6.30 50779 196.933 6.08E-02 1.51E-01 -4.90E-01 -3.61E-01 6.27E-01
46 singlet -79.728146 6.30 50795 196.874 2.41E-02 1.77E-01 -3.07E-01 -1.74E-01 3.95E-01
47 singlet -79.727139 6.33 51016 196.020 1.24E-01 -3.08E-01 8.37E-01 6.43E-02 8.95E-01
48 singlet -79.724023 6.41 51700 193.427 7.23E-03 6.52E-02 -1.92E-01 -6.82E-02 2.14E-01
49 singlet -79.723879 6.41 51731 193.309 1.07E-03 -6.17E-02 3.79E-02 4.00E-02 8.28E-02
50 singlet -79.723825 6.42 51743 193.265 2.26E-02 5.87E-02 2.99E-01 2.25E-01 3.79E-01
51 singlet -79.723455 6.43 51824 192.962 1.49E-02 -2.91E-01 -6.32E-02 7.57E-02 3.08E-01
52 singlet -79.722351 6.46 52067 192.064 9.19E-04 4.07E-02 6.39E-02 8.24E-03 7.62E-02
53 singlet -79.721060 6.49 52350 191.024 1.00E-01 1.11E-01 -7.40E-01 -2.70E-01 7.95E-01
54 singlet -79.720797 6.50 52408 190.814 2.37E-02 2.53E-02 3.83E-01 3.18E-02 3.86E-01
55 singlet -79.720502 6.51 52472 190.579 1.25E-03 -5.52E-02 6.41E-02 2.71E-02 8.88E-02
56 singlet -79.720133 6.52 52553 190.285 3.66E-02 -7.18E-02 -3.20E-01 -3.48E-01 4.78E-01
57 singlet -79.719783 6.53 52630 190.007 9.68E-02 2.09E-01 -7.44E-01 -8.62E-02 7.78E-01
58 singlet -79.719586 6.53 52673 189.852 1.61E-01 2.53E-01 -9.21E-01 -3.07E-01 1.00
59 singlet -79.719132 6.54 52773 189.493 1.92E-02 -2.20E-01 2.23E-01 -1.47E-01 3.46E-01
60 singlet -79.716267 6.62 53402 187.261 3.72E-02 -2.12E-01 2.63E-01 3.39E-01 4.79E-01
61 singlet -79.715954 6.63 53471 187.021 4.83E-02 1.10E-01 -5.33E-01 2.29E-02 5.45E-01
62 singlet -79.715699 6.64 53526 186.826 3.49E-02 -1.71E-01 3.98E-01 1.64E-01 4.63E-01
63 singlet -79.714426 6.67 53806 185.855 2.28E-02 2.37E-01 -1.37E-01 -2.54E-01 3.74E-01
64 singlet -79.712648 6.72 54196 184.518 1.81E-03 -4.57E-02 -8.17E-02 4.76E-02 1.05E-01
65 singlet -79.712315 6.73 54269 184.269 6.05E-04 -5.79E-02 -8.77E-03 -1.55E-02 6.06E-02
66 singlet -79.711732 6.74 54397 183.835 1.53E-02 -8.35E-02 2.52E-01 1.49E-01 3.05E-01
67 singlet -79.711086 6.76 54539 183.357 1.69E-02 9.06E-02 -2.51E-01 1.74E-01 3.19E-01
68 singlet -79.710178 6.79 54738 182.689 2.63E-03 4.28E-02 1.15E-01 2.83E-02 1.26E-01
69 singlet -79.710011 6.79 54775 182.568 9.12E-03 -1.17E-01 -7.60E-02 -1.87E-01 2.34E-01
70 singlet -79.709593 6.80 54866 182.263 6.39E-03 5.50E-02 -1.62E-01 9.35E-02 1.95E-01
71 singlet -79.708588 6.83 55087 181.533 1.46E-02 1.84E-02 -4.62E-02 2.91E-01 2.95E-01
72 singlet -79.707796 6.85 55261 180.961 2.49E-03 -1.06E-01 -5.86E-02 -2.00E-05 1.21E-01
73 singlet -79.707282 6.87 55374 180.593 1.44E-02 2.75E-01 -9.94E-02 1.01E-02 2.93E-01
74 singlet -79.705507 6.91 55763 179.331 8.16E-03 1.62E-01 -1.36E-01 -5.57E-02 2.19E-01
75 singlet -79.704939 6.93 55888 178.931 5.41E-03 1.76E-01 2.72E-02 7.42E-03 1.78E-01
76 singlet -79.704770 6.93 55925 178.812 1.40E-02 -2.26E-01 1.77E-01 1.53E-02 2.87E-01
77 singlet -79.704335 6.95 56021 178.508 3.05E-03 7.08E-02 2.55E-02 1.10E-01 1.33E-01
78 singlet -79.703657 6.96 56169 178.035 8.23E-03 -5.36E-02 -1.75E-01 -1.20E-01 2.19E-01
79 singlet -79.702982 6.98 56317 177.567 4.84E-03 1.23E-01 3.27E-03 -1.14E-01 1.68E-01
80 singlet -79.702712 6.99 56377 177.380 8.84E-04 6.95E-02 -1.45E-02 1.03E-02 7.18E-02
81 singlet -79.702434 7.00 56438 177.188 5.10E-03 1.10E-01 -9.69E-02 -9.01E-02 1.72E-01
82 singlet -79.701738 7.02 56590 176.710 1.39E-02 1.61E-01 -1.81E-01 1.49E-01 2.85E-01
83 singlet -79.701378 7.03 56670 176.463 1.36E-02 2.21E-01 -1.72E-01 2.33E-02 2.81E-01
84 singlet -79.700726 7.04 56813 176.019 3.47E-03 9.71E-02 -9.43E-02 -4.24E-02 1.41E-01
85 singlet -79.700402 7.05 56884 175.799 6.09E-04 2.69E-02 9.93E-03 -5.19E-02 5.94E-02
86 singlet -79.699896 7.07 56995 175.456 1.40E-03 4.90E-02 -1.39E-02 -7.44E-02 9.02E-02
87 singlet -79.699136 7.09 57162 174.944 1.42E-02 -2.26E-01 9.30E-04 1.74E-01 2.86E-01
88 singlet -79.698350 7.11 57334 174.418 4.12E-04 2.62E-02 -4.08E-02 3.18E-03 4.86E-02
89 singlet -79.697820 7.12 57450 174.065 4.96E-03 1.45E-01 7.27E-02 -4.50E-02 1.68E-01
90 singlet -79.697554 7.13 57509 173.888 4.94E-03 -3.95E-02 -1.63E-01 2.70E-04 1.68E-01
91 singlet -79.696973 7.15 57636 173.503 2.17E-03 8.91E-02 -5.18E-02 4.24E-02 1.11E-01
92 singlet -79.696777 7.15 57679 173.374 1.99E-03 9.30E-02 -5.21E-02 -5.68E-03 1.06E-01
93 singlet -79.696300 7.16 57784 173.060 1.94E-03 7.95E-02 6.85E-02 -8.24E-03 1.05E-01
94 singlet -79.695821 7.18 57889 172.746 1.58E-02 -1.71E-01 -2.38E-01 -6.48E-02 3.00E-01
95 singlet -79.695277 7.19 58008 172.390 3.00E-03 -4.54E-02 8.86E-02 8.45E-02 1.30E-01
96 singlet -79.694402 7.22 58201 171.821 2.22E-02 4.57E-02 -1.71E-01 3.07E-01 3.54E-01
97 singlet -79.693765 7.23 58340 171.409 7.42E-03 -1.11E-01 6.68E-03 -1.71E-01 2.04E-01
98 singlet -79.692699 7.26 58574 170.725 7.77E-03 -3.02E-02 -2.04E-02 -2.05E-01 2.08E-01
99 singlet -79.692276 7.27 58667 170.455 1.16E-02 1.12E-01 2.00E-01 1.11E-01 2.55E-01
100 singlet -79.691921 7.28 58745 170.229 1.66E-02 1.26E-01 -2.39E-02 2.77E-01 3.05E-01
101 singlet -79.691619 7.29 58811 170.037 8.37E-03 -1.02E-01 -1.82E-01 5.55E-02 2.16E-01
102 singlet -79.690975 7.31 58953 169.629 2.56E-03 -8.52E-03 1.64E-02 -1.18E-01 1.19E-01
103 singlet -79.690767 7.31 58998 169.498 1.01E-02 2.34E-01 -3.22E-02 -2.27E-02 2.37E-01
104 singlet -79.690701 7.32 59013 169.457 2.23E-02 -1.98E-01 -4.88E-02 2.87E-01 3.53E-01
105 singlet -79.689587 7.35 59257 168.757 4.23E-03 4.09E-02 -2.09E-02 -1.46E-01 1.53E-01
106 singlet -79.688689 7.37 59454 168.198 3.81E-03 -2.57E-02 -1.36E-01 -4.21E-02 1.45E-01
107 singlet -79.688390 7.38 59520 168.013 3.57E-02 -3.29E-01 -1.65E-01 -2.48E-01 4.44E-01
108 singlet -79.687898 7.39 59628 167.708 3.29E-02 -3.43E-01 -2.41E-01 -7.26E-02 4.26E-01
109 singlet -79.687621 7.40 59689 167.537 8.87E-03 3.24E-02 -1.71E-01 1.36E-01 2.21E-01
110 singlet -79.687373 7.41 59743 167.385 7.50E-02 1.74E-01 6.13E-01 8.17E-02 6.43E-01
111 singlet -79.686801 7.42 59869 167.034 5.00E-02 -3.86E-01 3.06E-01 1.77E-01 5.24E-01
112 singlet -79.686325 7.44 59973 166.743 8.02E-03 3.26E-02 2.03E-01 -4.12E-02 2.09E-01
113 singlet -79.685556 7.46 60142 166.275 3.67E-03 -7.98E-02 -7.70E-02 -8.83E-02 1.41E-01
114 singlet -79.684592 7.48 60354 165.692 1.77E-02 4.23E-02 -2.96E-01 -8.29E-02 3.11E-01
115 singlet -79.684494 7.49 60375 165.633 2.93E-03 1.09E-01 -2.03E-02 6.00E-02 1.26E-01
116 singlet -79.684108 7.50 60460 165.401 7.63E-02 -6.06E-01 -1.57E-01 -1.50E-01 6.44E-01
117 singlet -79.683501 7.51 60593 165.037 5.51E-02 5.47E-01 7.02E-03 7.32E-03 5.47E-01
118 singlet -79.682901 7.53 60725 164.679 3.37E-02 -4.22E-01 3.55E-02 -5.65E-02 4.28E-01
119 singlet -79.682476 7.54 60818 164.427 5.01E-03 1.16E-01 -1.16E-01 8.64E-03 1.64E-01
120 singlet -79.681922 7.56 60940 164.099 5.47E-03 -1.28E-01 -1.13E-01 -1.22E-02 1.71E-01
121 singlet -79.681578 7.56 61015 163.895 2.52E-03 9.87E-02 4.16E-02 4.65E-02 1.16E-01
122 singlet -79.681273 7.57 61082 163.716 1.35E-02 1.58E-01 2.00E-01 -8.79E-02 2.70E-01
123 singlet -79.680882 7.58 61168 163.486 1.01E-02 -2.11E-01 -1.20E-02 -9.87E-02 2.34E-01
124 singlet -79.680272 7.60 61302 163.129 1.59E-02 2.83E-01 2.12E-02 7.32E-02 2.93E-01
125 singlet -79.680100 7.61 61339 163.029 1.26E-02 1.77E-01 1.50E-01 1.17E-01 2.60E-01
126 singlet -79.679980 7.61 61366 162.959 1.83E-02 -7.81E-02 2.67E-01 1.43E-01 3.13E-01
127 singlet -79.679852 7.61 61394 162.884 1.16E-03 8.99E-04 6.45E-02 4.54E-02 7.89E-02
128 singlet -79.679381 7.62 61497 162.611 5.81E-03 -6.51E-02 1.54E-02 1.63E-01 1.76E-01
129 singlet -79.679145 7.63 61549 162.473 5.76E-03 -1.63E-01 2.72E-03 6.50E-02 1.75E-01
130 singlet -79.678689 7.64 61649 162.210 1.24E-02 6.36E-02 -4.83E-02 2.45E-01 2.57E-01
131 singlet -79.678584 7.65 61672 162.149 3.40E-02 2.63E-01 -4.76E-03 3.34E-01 4.26E-01
132 singlet -79.678076 7.66 61784 161.857 4.90E-02 4.97E-01 -9.54E-03 1.17E-01 5.11E-01
133 singlet -79.677994 7.66 61802 161.809 3.11E-02 1.43E-01 -8.99E-02 -3.70E-01 4.07E-01
134 singlet -79.677834 7.67 61837 161.718 1.45E-02 1.98E-01 1.85E-01 -6.28E-02 2.78E-01
135 singlet -79.677681 7.67 61870 161.630 4.79E-03 6.72E-02 -1.17E-01 8.51E-02 1.59E-01
136 singlet -79.677396 7.68 61933 161.466 2.49E-03 -1.95E-02 -5.22E-02 -1.00E-01 1.15E-01
137 singlet -79.677147 7.69 61988 161.324 2.46E-03 -9.77E-02 -5.84E-02 1.06E-02 1.14E-01
138 singlet -79.676398 7.71 62152 160.898 1.92E-02 -1.19E-01 -9.01E-02 2.81E-01 3.18E-01
139 singlet -79.676233 7.71 62188 160.804 1.49E-02 2.11E-01 1.85E-01 -4.06E-03 2.81E-01
140 singlet -79.676069 7.71 62224 160.711 1.49E-02 -2.04E-01 8.25E-02 -1.74E-01 2.80E-01
141 singlet -79.675814 7.72 62280 160.566 1.12E-01 6.56E-01 3.56E-01 -1.87E-01 7.70E-01
142 singlet -79.675109 7.74 62435 160.169 7.81E-02 -5.76E-01 -1.83E-01 -2.14E-01 6.41E-01
143 singlet -79.674751 7.75 62513 159.967 6.60E-03 -1.78E-01 -5.43E-02 -8.59E-04 1.86E-01
144 singlet -79.674306 7.76 62611 159.718 4.06E-03 -1.53E-02 1.42E-01 -2.87E-02 1.46E-01
145 singlet -79.674003 7.77 62678 159.548 8.81E-03 1.02E-01 -1.15E-01 -1.50E-01 2.15E-01
146 singlet -79.673519 7.78 62784 159.279 1.82E-02 1.57E-01 -1.76E-01 -1.99E-01 3.09E-01
147 singlet -79.673312 7.79 62829 159.163 1.02E-02 1.94E-02 -2.22E-01 6.33E-02 2.32E-01
148 singlet -79.673209 7.79 62852 159.106 2.28E-03 8.19E-02 -2.21E-03 -7.23E-02 1.09E-01
149 singlet -79.672786 7.80 62945 158.871 1.39E-02 2.53E-01 -9.01E-02 2.47E-02 2.70E-01
150 singlet -79.672212 7.82 63071 158.554 1.94E-02 -1.10E-01 -1.63E-01 -2.50E-01 3.18E-01
151 singlet -79.672132 7.82 63088 158.510 7.54E-03 -1.19E-02 -1.96E-01 -2.20E-02 1.98E-01
152 singlet -79.671936 7.83 63131 158.402 1.20E-02 1.52E-01 9.86E-02 -1.73E-01 2.51E-01
153 singlet -79.671315 7.84 63268 158.061 3.78E-02 1.71E-02 -1.37E-01 -4.21E-01 4.43E-01
154 singlet -79.671192 7.85 63295 157.993 1.83E-02 -1.59E-01 7.68E-02 2.53E-01 3.09E-01
155 singlet -79.670503 7.87 63446 157.616 1.01E-02 3.19E-02 -1.95E-01 1.16E-01 2.29E-01
156 singlet -79.669969 7.88 63563 157.326 2.21E-02 -3.18E-01 8.30E-02 -7.84E-02 3.38E-01
157 singlet -79.669653 7.89 63632 157.155 5.06E-02 5.89E-02 3.30E-02 5.07E-01 5.11E-01
158 singlet -79.669525 7.89 63660 157.085 3.85E-03 9.99E-02 -6.30E-02 7.72E-02 1.41E-01
159 singlet -79.669299 7.90 63710 156.963 1.19E-02 -1.63E-01 -4.69E-02 -1.81E-01 2.48E-01
160 singlet -79.668921 7.91 63793 156.759 2.45E-02 -1.12E-02 -2.78E-01 -2.22E-01 3.56E-01
161 singlet -79.668487 7.92 63888 156.525 1.88E-02 3.06E-03 2.17E-01 2.22E-01 3.11E-01
162 singlet -79.667883 7.94 64021 156.201 1.91E-02 2.92E-01 6.96E-03 1.14E-01 3.13E-01
163 singlet -79.667233 7.96 64164 155.853 6.83E-02 1.57E-01 -4.04E-01 -4.03E-01 5.92E-01
164 singlet -79.666725 7.97 64275 155.583 2.50E-02 -1.45E-01 1.09E-01 3.08E-01 3.58E-01
165 singlet -79.666300 7.98 64368 155.358 1.58E-01 6.26E-01 -6.07E-01 -2.19E-01 8.99E-01
166 singlet -79.666016 7.99 64431 155.207 1.63E-02 -1.26E-01 2.59E-01 1.85E-02 2.89E-01
167 singlet -79.665637 8.00 64514 155.007 5.43E-03 1.10E-01 8.29E-02 9.29E-02 1.66E-01
168 singlet -79.665335 8.01 64580 154.848 4.09E-02 -8.14E-03 -4.40E-01 -1.21E-01 4.57E-01
169 singlet -79.664968 8.02 64661 154.655 3.50E-03 -1.30E-01 -2.50E-02 -7.74E-03 1.33E-01
170 singlet -79.664636 8.03 64734 154.481 3.07E-03 -2.11E-02 -1.22E-01 9.39E-03 1.24E-01
171 singlet -79.664263 8.04 64815 154.286 6.19E-03 1.65E-01 -5.51E-02 3.06E-02 1.77E-01
172 singlet -79.664167 8.04 64836 154.236 1.95E-02 -2.95E-01 -4.66E-02 9.76E-02 3.15E-01
173 singlet -79.663901 8.05 64895 154.098 8.29E-03 1.24E-01 -1.51E-01 5.91E-02 2.05E-01
174 singlet -79.663261 8.06 65035 153.764 1.56E-02 -1.49E-01 -2.39E-02 2.37E-01 2.81E-01
175 singlet -79.663168 8.07 65056 153.716 3.46E-02 -3.50E-01 2.29E-01 1.71E-02 4.18E-01
176 singlet -79.662968 8.07 65099 153.613 4.33E-02 -3.49E-01 -2.96E-01 -9.65E-02 4.68E-01
177 singlet -79.662908 8.07 65113 153.581 1.34E-02 -2.14E-01 1.30E-01 -6.81E-02 2.60E-01
178 singlet -79.662774 8.08 65142 153.512 2.22E-02 -2.03E-01 1.40E-01 2.25E-01 3.34E-01
179 singlet -79.662641 8.08 65171 153.443 2.20E-03 7.68E-02 4.35E-02 -5.78E-02 1.05E-01
180 singlet -79.662447 8.09 65214 153.343 2.29E-03 -5.80E-02 5.80E-02 6.96E-02 1.07E-01
181 singlet -79.662165 8.09 65276 153.198 4.28E-03 -3.62E-03 -1.45E-01 -1.70E-02 1.47E-01
182 singlet -79.661891 8.10 65336 153.057 1.54E-02 -5.66E-02 -7.82E-02 -2.61E-01 2.79E-01
183 singlet -79.661508 8.11 65420 152.860 3.47E-03 6.64E-03 -5.95E-02 1.17E-01 1.32E-01
184 singlet -79.661452 8.11 65432 152.831 1.04E-02 2.20E-01 -5.70E-02 -2.49E-02 2.29E-01
185 singlet -79.661338 8.12 65457 152.773 1.26E-02 1.22E-01 2.07E-01 7.64E-02 2.52E-01
186 singlet -79.660821 8.13 65571 152.509 2.47E-02 -1.10E-01 2.51E-01 2.21E-01 3.52E-01
187 singlet -79.660581 8.14 65623 152.386 6.38E-02 -1.44E-01 5.46E-01 2.13E-02 5.65E-01
188 singlet -79.660203 8.15 65706 152.194 1.56E-02 -1.97E-01 1.78E-01 8.65E-02 2.79E-01
189 singlet -79.659705 8.16 65816 151.941 2.21E-02 -5.81E-02 -2.47E-01 -2.15E-01 3.33E-01
190 singlet -79.659406 8.17 65881 151.790 1.10E-02 -1.11E-01 2.04E-01 3.11E-02 2.35E-01
191 singlet -79.658936 8.18 65984 151.553 2.13E-02 -1.29E-01 2.99E-01 -1.43E-02 3.26E-01
192 singlet -79.658662 8.19 66045 151.415 8.79E-03 -2.03E-01 4.77E-02 -1.53E-02 2.09E-01
193 singlet -79.658454 8.19 66090 151.310 3.19E-02 3.08E-01 1.99E-02 -2.52E-01 3.99E-01
194 singlet -79.657878 8.21 66217 151.021 3.52E-03 -6.72E-03 9.29E-02 9.40E-02 1.32E-01
195 singlet -79.657450 8.22 66311 150.807 5.68E-02 -1.43E-01 3.72E-01 3.50E-01 5.31E-01
196 singlet -79.657401 8.22 66321 150.783 1.05E-02 -7.77E-02 1.18E-01 1.80E-01 2.29E-01
197 singlet -79.656686 8.24 66478 150.427 3.31E-03 -1.19E-01 3.46E-02 2.88E-02 1.28E-01
198 singlet -79.656510 8.25 66517 150.339 1.52E-02 1.16E-01 -5.85E-02 -2.41E-01 2.74E-01
199 singlet -79.655900 8.26 66651 150.037 2.30E-02 -3.01E-01 1.49E-01 -1.44E-02 3.37E-01
200 singlet -79.655582 8.27 66721 149.880 1.22E-02 -2.82E-02 -1.83E-01 1.59E-01 2.45E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.66Osc. strength : 5.70E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2514 98a -2.4423 24.74
94a -7.2514 99a -2.1417 5.3
94a -7.2514 100a -1.7555 9.78
94a -7.2514 101a -1.6820 5.82
95a -7.2363 99a -2.1417 4.6
95a -7.2363 100a -1.7555 1.1
95a -7.2363 101a -1.6820 7.02
96a -7.2186 98a -2.4423 29.23
96a -7.2186 100a -1.7555 4.71
97a -7.0651 98a -2.4423 4.28

2 singlet∆E (eV): 3.67Osc. strength : 1.10E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2514 98a -2.4423 10.35
94a -7.2514 99a -2.1417 1.34
94a -7.2514 100a -1.7555 3.51
94a -7.2514 101a -1.6820 1.42
95a -7.2363 98a -2.4423 29.87
95a -7.2363 99a -2.1417 1.09
95a -7.2363 100a -1.7555 4.31
95a -7.2363 101a -1.6820 3.42
96a -7.2186 98a -2.4423 16.61
96a -7.2186 99a -2.1417 9.07

3 singlet∆E (eV): 3.84Osc. strength : 7.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4507 98a -2.4423 1.3
94a -7.2514 98a -2.4423 7.31
95a -7.2363 98a -2.4423 1.41
97a -7.0651 98a -2.4423 85.66

4 singlet∆E (eV): 4.01Osc. strength : 2.20E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4507 99a -2.1417 4.42
94a -7.2514 98a -2.4423 20.91
95a -7.2363 98a -2.4423 40.04
95a -7.2363 100a -1.7555 1.57
96a -7.2186 98a -2.4423 20.05
97a -7.0651 98a -2.4423 4.2
97a -7.0651 99a -2.1417 2.11

5 singlet∆E (eV): 4.08Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4507 98a -2.4423 6.99
93a -7.4507 100a -1.7555 1.05
94a -7.2514 98a -2.4423 1.56
94a -7.2514 100a -1.7555 2.26
97a -7.0651 99a -2.1417 82.61

6 singlet∆E (eV): 4.16Osc. strength : 9.34E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4507 98a -2.4423 7.37
94a -7.2514 98a -2.4423 10.38
94a -7.2514 99a -2.1417 4.82
94a -7.2514 100a -1.7555 26.22
94a -7.2514 101a -1.6820 5.31
95a -7.2363 98a -2.4423 1.62
95a -7.2363 99a -2.1417 9.82
95a -7.2363 100a -1.7555 10.45
95a -7.2363 101a -1.6820 1.77
96a -7.2186 99a -2.1417 9.64

7 singlet∆E (eV): 4.17Osc. strength : 2.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4507 98a -2.4423 2.61
94a -7.2514 99a -2.1417 3.97
94a -7.2514 100a -1.7555 1.72
95a -7.2363 98a -2.4423 2.14
95a -7.2363 99a -2.1417 2.09
95a -7.2363 100a -1.7555 3.77
95a -7.2363 101a -1.6820 12.55
96a -7.2186 98a -2.4423 8.11
96a -7.2186 99a -2.1417 21.31
96a -7.2186 100a -1.7555 14.58

8 singlet∆E (eV): 4.19Osc. strength : 6.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4507 98a -2.4423 26.19
93a -7.4507 99a -2.1417 1.21
93a -7.4507 100a -1.7555 1.57
94a -7.2514 98a -2.4423 1.46
94a -7.2514 99a -2.1417 18.55
94a -7.2514 100a -1.7555 5.61
94a -7.2514 101a -1.6820 1.17
95a -7.2363 98a -2.4423 3.51
95a -7.2363 99a -2.1417 23.01
95a -7.2363 100a -1.7555 1.58

9 singlet∆E (eV): 4.37Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7407 98a -2.4423 5.44
93a -7.4507 98a -2.4423 44.64
94a -7.2514 98a -2.4423 1.12
94a -7.2514 99a -2.1417 11.85
95a -7.2363 99a -2.1417 18.39
96a -7.2186 99a -2.1417 9.99
97a -7.0651 99a -2.1417 5.6

10 singlet∆E (eV): 4.47Osc. strength : 5.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4507 99a -2.1417 1.27
95a -7.2363 98a -2.4423 10.25
95a -7.2363 99a -2.1417 20.14
95a -7.2363 100a -1.7555 1.22
95a -7.2363 101a -1.6820 1.35
96a -7.2186 98a -2.4423 18.94
96a -7.2186 99a -2.1417 40.84
96a -7.2186 101a -1.6820 3.45

11 singlet∆E (eV): 4.48Osc. strength : 8.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7407 98a -2.4423 2.09
93a -7.4507 99a -2.1417 65.73
93a -7.4507 101a -1.6820 1.09
94a -7.2514 98a -2.4423 5.27
94a -7.2514 99a -2.1417 8.12
95a -7.2363 98a -2.4423 1.71
95a -7.2363 99a -2.1417 2.02
95a -7.2363 100a -1.7555 1.15
96a -7.2186 100a -1.7555 1.33
97a -7.0651 98a -2.4423 2.84

12 singlet∆E (eV): 4.50Osc. strength : 2.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7407 98a -2.4423 10.71
93a -7.4507 99a -2.1417 6.68
94a -7.2514 98a -2.4423 12.55
94a -7.2514 99a -2.1417 35.56
94a -7.2514 100a -1.7555 1.75
95a -7.2363 98a -2.4423 4.07
95a -7.2363 99a -2.1417 15.53
96a -7.2186 98a -2.4423 3.74
96a -7.2186 99a -2.1417 5.52
97a -7.0651 100a -1.7555 1.52

13 singlet∆E (eV): 4.52Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7407 98a -2.4423 79.16
92a -7.7407 99a -2.1417 1.13
93a -7.4507 98a -2.4423 1.62
93a -7.4507 99a -2.1417 5.35
94a -7.2514 99a -2.1417 7.85

14 singlet∆E (eV): 4.64Osc. strength : 4.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4507 99a -2.1417 5.13
93a -7.4507 100a -1.7555 1.25
94a -7.2514 100a -1.7555 6.13
95a -7.2363 100a -1.7555 1.31
97a -7.0651 100a -1.7555 82.91

15 singlet∆E (eV): 4.74Osc. strength : 3.20E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7407 99a -2.1417 4.49
93a -7.4507 99a -2.1417 2.45
94a -7.2514 100a -1.7555 2.99
94a -7.2514 101a -1.6820 3.52
95a -7.2363 100a -1.7555 2.26
95a -7.2363 101a -1.6820 2.48
96a -7.2186 100a -1.7555 1.81
97a -7.0651 101a -1.6820 74.82

16 singlet∆E (eV): 4.80Osc. strength : 7.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7407 99a -2.1417 74.74
94a -7.2514 100a -1.7555 2.66
95a -7.2363 100a -1.7555 5.74
95a -7.2363 101a -1.6820 1.13
96a -7.2186 100a -1.7555 2.86
97a -7.0651 101a -1.6820 8.26

17 singlet∆E (eV): 4.85Osc. strength : 3.22E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7407 99a -2.1417 18.38
93a -7.4507 99a -2.1417 4.16
94a -7.2514 100a -1.7555 15.98
95a -7.2363 100a -1.7555 30.1
95a -7.2363 101a -1.6820 2.53
96a -7.2186 100a -1.7555 16.71
97a -7.0651 100a -1.7555 2.41
97a -7.0651 101a -1.6820 1.93

18 singlet∆E (eV): 5.01Osc. strength : 1.02E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4507 100a -1.7555 9.36
94a -7.2514 101a -1.6820 19.21
95a -7.2363 101a -1.6820 34.1
96a -7.2186 100a -1.7555 2.08
96a -7.2186 101a -1.6820 24
97a -7.0651 101a -1.6820 7.07

19 singlet∆E (eV): 5.03Osc. strength : 4.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.2363 100a -1.7555 27.98
95a -7.2363 101a -1.6820 14.94
96a -7.2186 100a -1.7555 43.48
96a -7.2186 101a -1.6820 12.2

20 singlet∆E (eV): 5.08Osc. strength : 2.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4507 100a -1.7555 3.77
94a -7.2514 100a -1.7555 18.39
94a -7.2514 101a -1.6820 49.15
95a -7.2363 100a -1.7555 2.96
95a -7.2363 101a -1.6820 13.13
96a -7.2186 100a -1.7555 1.36
96a -7.2186 101a -1.6820 8.83

21 singlet∆E (eV): 5.11Osc. strength : 3.02E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7407 100a -1.7555 1.42
93a -7.4507 98a -2.4423 3.05
93a -7.4507 100a -1.7555 74.03
93a -7.4507 101a -1.6820 1.38
94a -7.2514 101a -1.6820 8.82
97a -7.0651 102a -0.9763 1.13

22 singlet∆E (eV): 5.17Osc. strength : 2.81E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6971 98a -2.4423 3.04
93a -7.4507 101a -1.6820 86.8
95a -7.2363 100a -1.7555 1.31

23 singlet∆E (eV): 5.31Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7407 100a -1.7555 95.14
93a -7.4507 100a -1.7555 1.33

24 singlet∆E (eV): 5.42Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7407 101a -1.6820 96.26
97a -7.0651 102a -0.9763 1.26

25 singlet∆E (eV): 5.47Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5105 99a -2.1417 1.69
89a -9.4405 98a -2.4423 2.54
89a -9.4405 99a -2.1417 1.68
90a -8.8673 99a -2.1417 1.57
90a -8.8673 101a -1.6820 1.09
91a -8.6971 98a -2.4423 78.28
93a -7.4507 101a -1.6820 2.78
97a -7.0651 102a -0.9763 2.99

26 singlet∆E (eV): 5.48Osc. strength : 2.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8673 98a -2.4423 1.33
91a -8.6971 98a -2.4423 2.32
92a -7.7407 101a -1.6820 1.36
93a -7.4507 102a -0.9763 1.65
94a -7.2514 102a -0.9763 1.31
95a -7.2363 102a -0.9763 5.73
96a -7.2186 102a -0.9763 3.17
97a -7.0651 102a -0.9763 75.99

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5105 98a -2.4423 2.69
88a -9.5105 99a -2.1417 3.61
89a -9.4405 98a -2.4423 25.03
89a -9.4405 99a -2.1417 24.71
89a -9.4405 100a -1.7555 4.62
89a -9.4405 101a -1.6820 4.39
90a -8.8673 98a -2.4423 21.33
91a -8.6971 98a -2.4423 3.36
91a -8.6971 99a -2.1417 3.72

28 singlet∆E (eV): 5.59Osc. strength : 2.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5105 98a -2.4423 4.25
88a -9.5105 100a -1.7555 1.05
89a -9.4405 98a -2.4423 5.89
89a -9.4405 99a -2.1417 10.21
89a -9.4405 101a -1.6820 1.44
90a -8.8673 98a -2.4423 56.18
91a -8.6971 98a -2.4423 2.3
94a -7.2514 102a -0.9763 3.22
95a -7.2363 102a -0.9763 5.53
96a -7.2186 102a -0.9763 3.47

29 singlet∆E (eV): 5.60Osc. strength : 9.09E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5105 98a -2.4423 34.69
88a -9.5105 99a -2.1417 27.75
88a -9.5105 100a -1.7555 11.43
89a -9.4405 98a -2.4423 9.79
89a -9.4405 99a -2.1417 5.05
89a -9.4405 100a -1.7555 2.61
90a -8.8673 98a -2.4423 1.8
91a -8.6971 98a -2.4423 1.07

30 singlet∆E (eV): 5.67Osc. strength : 3.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8673 98a -2.4423 7.97
91a -8.6971 99a -2.1417 7.15
92a -7.7407 102a -0.9763 5.31
93a -7.4507 102a -0.9763 5.32
94a -7.2514 102a -0.9763 15.31
95a -7.2363 102a -0.9763 22.78
96a -7.2186 102a -0.9763 23.94
97a -7.0651 102a -0.9763 5.11

31 singlet∆E (eV): 5.74Osc. strength : 9.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2514 102a -0.9763 3.64
95a -7.2363 102a -0.9763 29.25
96a -7.2186 102a -0.9763 64.47

32 singlet∆E (eV): 5.77Osc. strength : 6.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4507 102a -0.9763 1.49
94a -7.2514 102a -0.9763 63.21
95a -7.2363 102a -0.9763 28.23
96a -7.2186 102a -0.9763 1.99
97a -7.0651 103a -0.4536 1.09

33 singlet∆E (eV): 5.80Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4507 104a -0.1333 1.44
94a -7.2514 102a -0.9763 1.28
97a -7.0651 103a -0.4536 83.15
97a -7.0651 104a -0.1333 3.53
97a -7.0651 106a 0.1078 1.04
97a -7.0651 107a 0.2897 1.26

34 singlet∆E (eV): 5.80Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8673 98a -2.4423 2.8
90a -8.8673 100a -1.7555 2.46
91a -8.6971 99a -2.1417 73.85
91a -8.6971 101a -1.6820 1.72
93a -7.4507 102a -0.9763 7.57
95a -7.2363 102a -0.9763 2.04

35 singlet∆E (eV): 5.89Osc. strength : 6.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8673 99a -2.1417 1.29
92a -7.7407 102a -0.9763 63.23
93a -7.4507 102a -0.9763 16.88
94a -7.2514 102a -0.9763 1.43
97a -7.0651 117a 1.0905 3.48

36 singlet∆E (eV): 5.90Osc. strength : 7.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8673 98a -2.4423 1.48
91a -8.6971 99a -2.1417 3.55
92a -7.7407 102a -0.9763 8.35
93a -7.4507 102a -0.9763 60.2
94a -7.2514 102a -0.9763 7.14
95a -7.2363 102a -0.9763 2.66
97a -7.0651 102a -0.9763 5.15

37 singlet∆E (eV): 5.91Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8673 99a -2.1417 75.99
90a -8.8673 100a -1.7555 1.18
90a -8.8673 101a -1.6820 3.79
91a -8.6971 100a -1.7555 10.89

38 singlet∆E (eV): 5.93Osc. strength : 2.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.2363 103a -0.4536 6.34
95a -7.2363 104a -0.1333 10.87
95a -7.2363 105a 0.0373 2.52
96a -7.2186 103a -0.4536 50.75
96a -7.2186 104a -0.1333 13.85
96a -7.2186 105a 0.0373 3.41
96a -7.2186 106a 0.1078 3.64
96a -7.2186 107a 0.2897 1.45

39 singlet∆E (eV): 5.95Osc. strength : 9.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4507 104a -0.1333 1.03
94a -7.2514 102a -0.9763 1.09
94a -7.2514 103a -0.4536 20.72
94a -7.2514 104a -0.1333 9.29
94a -7.2514 105a 0.0373 1.9
94a -7.2514 106a 0.1078 6.47
95a -7.2363 103a -0.4536 32.6
95a -7.2363 104a -0.1333 1.51
95a -7.2363 106a 0.1078 3.28
96a -7.2186 103a -0.4536 5.55

40 singlet∆E (eV): 5.96Osc. strength : 2.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4507 104a -0.1333 4.24
93a -7.4507 106a 0.1078 1.01
94a -7.2514 103a -0.4536 41.2
94a -7.2514 104a -0.1333 4.85
94a -7.2514 106a 0.1078 1.26
95a -7.2363 103a -0.4536 27.09
96a -7.2186 103a -0.4536 6.03
97a -7.0651 104a -0.1333 1.17
97a -7.0651 106a 0.1078 4.97
97a -7.0651 107a 0.2897 1.2

41 singlet∆E (eV): 6.05Osc. strength : 3.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4507 103a -0.4536 41.16
93a -7.4507 104a -0.1333 1.25
93a -7.4507 106a 0.1078 1.26
94a -7.2514 104a -0.1333 1.52
95a -7.2363 104a -0.1333 8.98
95a -7.2363 106a 0.1078 1.14
96a -7.2186 104a -0.1333 5.21
97a -7.0651 104a -0.1333 20.88
97a -7.0651 105a 0.0373 3.27
97a -7.0651 106a 0.1078 4.24

42 singlet∆E (eV): 6.08Osc. strength : 8.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7407 102a -0.9763 1.39
93a -7.4507 105a 0.0373 2.73
93a -7.4507 107a 0.2897 2.09
94a -7.2514 105a 0.0373 4.5
94a -7.2514 107a 0.2897 3.11
95a -7.2363 105a 0.0373 4.18
95a -7.2363 107a 0.2897 2.92
96a -7.2186 105a 0.0373 1.48
96a -7.2186 107a 0.2897 1.03
97a -7.0651 104a -0.1333 2.57

43 singlet∆E (eV): 6.12Osc. strength : 2.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5105 98a -2.4423 9.17
88a -9.5105 99a -2.1417 3.96
88a -9.5105 101a -1.6820 1.72
89a -9.4405 98a -2.4423 43.23
89a -9.4405 99a -2.1417 19.85
89a -9.4405 100a -1.7555 3.74
89a -9.4405 101a -1.6820 9.4
90a -8.8673 100a -1.7555 1.26
90a -8.8673 101a -1.6820 1.18
91a -8.6971 100a -1.7555 1.3

44 singlet∆E (eV): 6.16Osc. strength : 4.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5105 98a -2.4423 39.1
88a -9.5105 99a -2.1417 21.98
88a -9.5105 100a -1.7555 9.41
88a -9.5105 101a -1.6820 3.69
89a -9.4405 98a -2.4423 5.63
89a -9.4405 99a -2.1417 3.6
89a -9.4405 100a -1.7555 3.02
90a -8.8673 100a -1.7555 3.71
91a -8.6971 100a -1.7555 4.05
91a -8.6971 101a -1.6820 2.45

45 singlet∆E (eV): 6.30Osc. strength : 6.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5105 98a -2.4423 3.79
88a -9.5105 99a -2.1417 1.25
90a -8.8673 99a -2.1417 1.81
90a -8.8673 101a -1.6820 2.42
91a -8.6971 100a -1.7555 44.16
91a -8.6971 101a -1.6820 36.94

46 singlet∆E (eV): 6.30Osc. strength : 2.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6971 101a -1.6820 4.03
93a -7.4507 103a -0.4536 8.45
94a -7.2514 104a -0.1333 4.45
95a -7.2363 104a -0.1333 3.76
95a -7.2363 106a 0.1078 1.11
96a -7.2186 104a -0.1333 1.31
97a -7.0651 103a -0.4536 5.05
97a -7.0651 104a -0.1333 54.49
97a -7.0651 107a 0.2897 2.35
97a -7.0651 110a 0.6217 2.57

47 singlet∆E (eV): 6.33Osc. strength : 1.24E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.4405 98a -2.4423 1.78
90a -8.8673 99a -2.1417 2.92
90a -8.8673 100a -1.7555 6.15
90a -8.8673 101a -1.6820 5.73
91a -8.6971 99a -2.1417 1.37
91a -8.6971 100a -1.7555 28.05
91a -8.6971 101a -1.6820 37.71
96a -7.2186 103a -0.4536 1.31
97a -7.0651 104a -0.1333 2.39

48 singlet∆E (eV): 6.41Osc. strength : 7.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.4405 99a -2.1417 1.44
90a -8.8673 100a -1.7555 9.53
90a -8.8673 101a -1.6820 3.18
91a -8.6971 101a -1.6820 4.16
92a -7.7407 103a -0.4536 25.14
92a -7.7407 106a 0.1078 2.45
92a -7.7407 107a 0.2897 3.26
93a -7.4507 103a -0.4536 5.58
93a -7.4507 104a -0.1333 1.85
94a -7.2514 104a -0.1333 2.41

49 singlet∆E (eV): 6.41Osc. strength : 1.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7407 103a -0.4536 10.54
92a -7.7407 107a 0.2897 2.13
93a -7.4507 103a -0.4536 2.77
93a -7.4507 104a -0.1333 6.36
93a -7.4507 105a 0.0373 1.96
93a -7.4507 106a 0.1078 2.31
94a -7.2514 103a -0.4536 9.06
94a -7.2514 104a -0.1333 3.11
94a -7.2514 105a 0.0373 2.74
94a -7.2514 106a 0.1078 5.04

50 singlet∆E (eV): 6.42Osc. strength : 2.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5105 98a -2.4423 1.02
89a -9.4405 99a -2.1417 3.35
89a -9.4405 101a -1.6820 1.6
90a -8.8673 100a -1.7555 27.15
90a -8.8673 101a -1.6820 2.03
91a -8.6971 101a -1.6820 1.94
92a -7.7407 103a -0.4536 11.72
92a -7.7407 106a 0.1078 1.06
92a -7.7407 107a 0.2897 1.82
93a -7.4507 103a -0.4536 4.79

51 singlet∆E (eV): 6.43Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.4405 99a -2.1417 1.57
90a -8.8673 100a -1.7555 21
95a -7.2363 103a -0.4536 17.89
95a -7.2363 104a -0.1333 3.49
95a -7.2363 106a 0.1078 5.13
95a -7.2363 107a 0.2897 1.27
96a -7.2186 103a -0.4536 8.75
96a -7.2186 104a -0.1333 20.67
96a -7.2186 105a 0.0373 1.88
96a -7.2186 107a 0.2897 1.7

52 singlet∆E (eV): 6.46Osc. strength : 9.19E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5105 100a -1.7555 1.45
89a -9.4405 99a -2.1417 4.76
89a -9.4405 100a -1.7555 1.45
89a -9.4405 101a -1.6820 4.46
90a -8.8673 100a -1.7555 2.99
90a -8.8673 101a -1.6820 7.36
92a -7.7407 103a -0.4536 1.48
94a -7.2514 103a -0.4536 15.33
94a -7.2514 104a -0.1333 9.27
94a -7.2514 105a 0.0373 4

53 singlet∆E (eV): 6.49Osc. strength : 1.00E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5105 99a -2.1417 4.68
88a -9.5105 100a -1.7555 4.04
88a -9.5105 101a -1.6820 1.69
89a -9.4405 99a -2.1417 15.29
89a -9.4405 100a -1.7555 10.65
89a -9.4405 101a -1.6820 27.03
90a -8.8673 100a -1.7555 13.16
90a -8.8673 101a -1.6820 1.62
91a -8.6971 100a -1.7555 1
91a -8.6971 101a -1.6820 1.27

54 singlet∆E (eV): 6.50Osc. strength : 2.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5105 99a -2.1417 25.75
88a -9.5105 100a -1.7555 31.32
88a -9.5105 101a -1.6820 6.11
89a -9.4405 99a -2.1417 1.66
89a -9.4405 100a -1.7555 7.9
89a -9.4405 101a -1.6820 1.63
90a -8.8673 101a -1.6820 7.29
92a -7.7407 103a -0.4536 1.96
93a -7.4507 103a -0.4536 4.34
95a -7.2363 104a -0.1333 1.76

55 singlet∆E (eV): 6.51Osc. strength : 1.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5105 99a -2.1417 3.65
88a -9.5105 100a -1.7555 7.49
88a -9.5105 101a -1.6820 1.24
89a -9.4405 100a -1.7555 1.18
90a -8.8673 100a -1.7555 2.7
92a -7.7407 103a -0.4536 8.99
92a -7.7407 105a 0.0373 3.38
92a -7.7407 107a 0.2897 8
92a -7.7407 110a 0.6217 1.5
93a -7.4507 103a -0.4536 20.54

56 singlet∆E (eV): 6.52Osc. strength : 3.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8673 101a -1.6820 3.13
92a -7.7407 105a 0.0373 4.63
92a -7.7407 107a 0.2897 3.68
93a -7.4507 103a -0.4536 1.02
93a -7.4507 104a -0.1333 3.54
93a -7.4507 107a 0.2897 1.01
93a -7.4507 108a 0.4075 1.95
94a -7.2514 103a -0.4536 1.79
94a -7.2514 104a -0.1333 9.06
94a -7.2514 106a 0.1078 1.72

57 singlet∆E (eV): 6.53Osc. strength : 9.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5105 101a -1.6820 1.06
89a -9.4405 100a -1.7555 2.45
89a -9.4405 101a -1.6820 2.49
90a -8.8673 99a -2.1417 1.26
90a -8.8673 101a -1.6820 19.85
92a -7.7407 105a 0.0373 6.12
92a -7.7407 107a 0.2897 4.99
93a -7.4507 104a -0.1333 4.45
94a -7.2514 104a -0.1333 3.76
94a -7.2514 106a 0.1078 2.59

58 singlet∆E (eV): 6.53Osc. strength : 1.61E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.5909 98a -2.4423 1.33
88a -9.5105 99a -2.1417 1.52
88a -9.5105 100a -1.7555 1.12
88a -9.5105 101a -1.6820 1.79
89a -9.4405 100a -1.7555 3.26
89a -9.4405 101a -1.6820 1.63
90a -8.8673 99a -2.1417 2.9
90a -8.8673 101a -1.6820 30.36
93a -7.4507 105a 0.0373 1.36
94a -7.2514 106a 0.1078 1.57

59 singlet∆E (eV): 6.54Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8673 101a -1.6820 1.35
92a -7.7407 103a -0.4536 17.99
92a -7.7407 104a -0.1333 2.15
92a -7.7407 105a 0.0373 22.5
92a -7.7407 106a 0.1078 3.19
92a -7.7407 107a 0.2897 13.27
92a -7.7407 110a 0.6217 2.69
93a -7.4507 103a -0.4536 2.87
93a -7.4507 105a 0.0373 5.95
93a -7.4507 107a 0.2897 1.06

60 singlet∆E (eV): 6.62Osc. strength : 3.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4507 104a -0.1333 6.74
93a -7.4507 106a 0.1078 2.97
93a -7.4507 107a 0.2897 1.31
94a -7.2514 104a -0.1333 1.5
94a -7.2514 105a 0.0373 3.32
94a -7.2514 107a 0.2897 1.16
95a -7.2363 105a 0.0373 7.8
95a -7.2363 106a 0.1078 1.68
95a -7.2363 107a 0.2897 3.27
95a -7.2363 108a 0.4075 3.9

61 singlet∆E (eV): 6.63Osc. strength : 4.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8673 101a -1.6820 2.43
94a -7.2514 105a 0.0373 1.03
95a -7.2363 104a -0.1333 6.23
95a -7.2363 105a 0.0373 27.33
95a -7.2363 107a 0.2897 4.71
95a -7.2363 108a 0.4075 2.66
95a -7.2363 112a 0.7480 2.94
96a -7.2186 104a -0.1333 5.24
96a -7.2186 105a 0.0373 16.86
96a -7.2186 107a 0.2897 1.42

62 singlet∆E (eV): 6.64Osc. strength : 3.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2514 104a -0.1333 25.52
94a -7.2514 105a 0.0373 20.65
94a -7.2514 106a 0.1078 15.65
94a -7.2514 107a 0.2897 4.35
94a -7.2514 108a 0.4075 5.31
94a -7.2514 111a 0.6396 1.58
94a -7.2514 113a 0.7733 1.17
95a -7.2363 104a -0.1333 4.74
95a -7.2363 105a 0.0373 1.2
95a -7.2363 106a 0.1078 1.66

63 singlet∆E (eV): 6.67Osc. strength : 2.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4507 104a -0.1333 23.66
93a -7.4507 105a 0.0373 9.48
93a -7.4507 106a 0.1078 2.5
93a -7.4507 112a 0.7480 1.09
94a -7.2514 105a 0.0373 3.1
94a -7.2514 106a 0.1078 1.1
95a -7.2363 104a -0.1333 1.59
95a -7.2363 105a 0.0373 1.44
95a -7.2363 106a 0.1078 4.44
95a -7.2363 108a 0.4075 2.43

64 singlet∆E (eV): 6.72Osc. strength : 1.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2514 104a -0.1333 3.87
94a -7.2514 106a 0.1078 3.25
94a -7.2514 108a 0.4075 2.47
94a -7.2514 109a 0.5951 1.14
94a -7.2514 111a 0.6396 17.01
94a -7.2514 113a 0.7733 37.15
95a -7.2363 111a 0.6396 3.65
95a -7.2363 113a 0.7733 8.85
96a -7.2186 111a 0.6396 2.56
96a -7.2186 113a 0.7733 5.65

65 singlet∆E (eV): 6.73Osc. strength : 6.05E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.2363 104a -0.1333 2.64
95a -7.2363 105a 0.0373 1.21
95a -7.2363 106a 0.1078 3.71
95a -7.2363 107a 0.2897 1.37
95a -7.2363 112a 0.7480 23.09
96a -7.2186 104a -0.1333 4.21
96a -7.2186 105a 0.0373 1.85
96a -7.2186 106a 0.1078 4.92
96a -7.2186 107a 0.2897 1.89
96a -7.2186 109a 0.5951 1.04

66 singlet∆E (eV): 6.74Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4507 104a -0.1333 7.7
93a -7.4507 105a 0.0373 2.01
93a -7.4507 112a 0.7480 1.37
94a -7.2514 104a -0.1333 2.34
94a -7.2514 105a 0.0373 1.71
94a -7.2514 106a 0.1078 8.21
95a -7.2363 105a 0.0373 3.06
95a -7.2363 106a 0.1078 3.75
95a -7.2363 111a 0.6396 2.08
95a -7.2363 113a 0.7733 2.02

67 singlet∆E (eV): 6.76Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4507 103a -0.4536 1.06
93a -7.4507 104a -0.1333 16.91
93a -7.4507 106a 0.1078 7.44
93a -7.4507 107a 0.2897 5.38
93a -7.4507 112a 0.7480 2.65
94a -7.2514 105a 0.0373 2.04
94a -7.2514 107a 0.2897 1.01
94a -7.2514 110a 0.6217 1.61
95a -7.2363 105a 0.0373 2.39
95a -7.2363 107a 0.2897 2.49

68 singlet∆E (eV): 6.79Osc. strength : 2.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4507 104a -0.1333 1.2
95a -7.2363 104a -0.1333 2.2
95a -7.2363 105a 0.0373 7.53
95a -7.2363 106a 0.1078 12.87
95a -7.2363 107a 0.2897 3.67
95a -7.2363 108a 0.4075 2.11
95a -7.2363 109a 0.5951 2.13
95a -7.2363 112a 0.7480 2.42
96a -7.2186 104a -0.1333 4.48
96a -7.2186 105a 0.0373 7.92

69 singlet∆E (eV): 6.79Osc. strength : 9.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4507 105a 0.0373 2.31
93a -7.4507 106a 0.1078 3.64
93a -7.4507 107a 0.2897 3.08
93a -7.4507 111a 0.6396 3.19
93a -7.4507 112a 0.7480 1.59
93a -7.4507 113a 0.7733 3.98
94a -7.2514 104a -0.1333 1.04
94a -7.2514 105a 0.0373 2.22
94a -7.2514 106a 0.1078 1.24
94a -7.2514 108a 0.4075 7.54

70 singlet∆E (eV): 6.80Osc. strength : 6.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2514 105a 0.0373 27.6
94a -7.2514 106a 0.1078 19.46
94a -7.2514 107a 0.2897 1.11
94a -7.2514 108a 0.4075 1.08
94a -7.2514 109a 0.5951 4.94
94a -7.2514 110a 0.6217 1.3
94a -7.2514 113a 0.7733 3.08
94a -7.2514 114a 0.8384 1.27
95a -7.2363 105a 0.0373 6.75
95a -7.2363 106a 0.1078 5.12

71 singlet∆E (eV): 6.83Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4507 105a 0.0373 5.34
93a -7.4507 106a 0.1078 1.25
93a -7.4507 107a 0.2897 3.38
93a -7.4507 108a 0.4075 5.18
93a -7.4507 112a 0.7480 7.57
94a -7.2514 107a 0.2897 2.43
95a -7.2363 105a 0.0373 3.36
95a -7.2363 106a 0.1078 2.1
95a -7.2363 107a 0.2897 4.65
95a -7.2363 108a 0.4075 2.18

72 singlet∆E (eV): 6.85Osc. strength : 2.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.1065 98a -2.4423 92.84
87a -10.1065 99a -2.1417 2.79

73 singlet∆E (eV): 6.87Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.1065 98a -2.4423 1.15
93a -7.4507 105a 0.0373 24.07
93a -7.4507 106a 0.1078 3.5
93a -7.4507 109a 0.5951 1.6
93a -7.4507 112a 0.7480 8.92
93a -7.4507 113a 0.7733 2.38
94a -7.2514 106a 0.1078 1.47
94a -7.2514 113a 0.7733 1.35
95a -7.2363 106a 0.1078 4.25
95a -7.2363 112a 0.7480 3.07

74 singlet∆E (eV): 6.91Osc. strength : 8.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6971 102a -0.9763 1.01
92a -7.7407 104a -0.1333 5.45
93a -7.4507 106a 0.1078 22.45
93a -7.4507 113a 0.7733 2.02
94a -7.2514 107a 0.2897 4.68
94a -7.2514 110a 0.6217 1.21
94a -7.2514 113a 0.7733 2.26
95a -7.2363 105a 0.0373 3.23
95a -7.2363 111a 0.6396 1.71
95a -7.2363 113a 0.7733 1.89

75 singlet∆E (eV): 6.93Osc. strength : 5.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6971 102a -0.9763 1.67
92a -7.7407 104a -0.1333 14.91
93a -7.4507 106a 0.1078 1.5
95a -7.2363 105a 0.0373 1.81
95a -7.2363 106a 0.1078 7.58
95a -7.2363 107a 0.2897 15.13
95a -7.2363 114a 0.8384 1.03
96a -7.2186 105a 0.0373 4.8
96a -7.2186 106a 0.1078 7.83
96a -7.2186 107a 0.2897 27.98

76 singlet∆E (eV): 6.93Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7407 103a -0.4536 3.97
92a -7.7407 104a -0.1333 53.65
92a -7.7407 107a 0.2897 1.41
92a -7.7407 109a 0.5951 1.09
92a -7.7407 110a 0.6217 2.21
93a -7.4507 106a 0.1078 6.52
94a -7.2514 107a 0.2897 2.04
95a -7.2363 106a 0.1078 1.12
95a -7.2363 107a 0.2897 8.73
96a -7.2186 106a 0.1078 1.11

77 singlet∆E (eV): 6.95Osc. strength : 3.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6971 102a -0.9763 91.16
93a -7.4507 106a 0.1078 1.25

78 singlet∆E (eV): 6.96Osc. strength : 8.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6971 102a -0.9763 1.58
93a -7.4507 105a 0.0373 1.07
94a -7.2514 104a -0.1333 1.23
94a -7.2514 105a 0.0373 6.8
94a -7.2514 106a 0.1078 1.57
94a -7.2514 107a 0.2897 1.4
94a -7.2514 108a 0.4075 5.71
94a -7.2514 110a 0.6217 2.15
94a -7.2514 113a 0.7733 1.41
94a -7.2514 118a 1.2158 1.27

79 singlet∆E (eV): 6.98Osc. strength : 4.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4507 104a -0.1333 2.41
93a -7.4507 105a 0.0373 1.39
93a -7.4507 106a 0.1078 3.01
93a -7.4507 107a 0.2897 1.05
93a -7.4507 113a 0.7733 1.01
94a -7.2514 105a 0.0373 4.03
94a -7.2514 107a 0.2897 13.52
94a -7.2514 108a 0.4075 5.37
94a -7.2514 110a 0.6217 3.63
94a -7.2514 111a 0.6396 1.66

80 singlet∆E (eV): 6.99Osc. strength : 8.84E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5105 100a -1.7555 14.54
88a -9.5105 101a -1.6820 2.56
89a -9.4405 100a -1.7555 49.08
89a -9.4405 101a -1.6820 30.98

81 singlet∆E (eV): 7.00Osc. strength : 5.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8673 102a -0.9763 1.34
93a -7.4507 104a -0.1333 3.12
93a -7.4507 106a 0.1078 3.29
94a -7.2514 107a 0.2897 4.69
94a -7.2514 108a 0.4075 3.24
94a -7.2514 110a 0.6217 4.75
95a -7.2363 109a 0.5951 1.28
97a -7.0651 104a -0.1333 1.12
97a -7.0651 109a 0.5951 35.89
97a -7.0651 110a 0.6217 15.65

82 singlet∆E (eV): 7.02Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7407 104a -0.1333 1.54
93a -7.4507 104a -0.1333 2.29
93a -7.4507 105a 0.0373 5.56
93a -7.4507 106a 0.1078 5.4
93a -7.4507 115a 0.9114 1.1
94a -7.2514 107a 0.2897 1.44
94a -7.2514 109a 0.5951 1.12
95a -7.2363 107a 0.2897 3.03
95a -7.2363 108a 0.4075 2.07
95a -7.2363 109a 0.5951 5.24

83 singlet∆E (eV): 7.03Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4507 105a 0.0373 12.8
93a -7.4507 106a 0.1078 2.23
93a -7.4507 107a 0.2897 4.8
93a -7.4507 110a 0.6217 1.41
94a -7.2514 108a 0.4075 5.06
94a -7.2514 110a 0.6217 1.25
94a -7.2514 113a 0.7733 1.42
95a -7.2363 105a 0.0373 3.92
95a -7.2363 109a 0.5951 1.52
95a -7.2363 113a 0.7733 2.26

84 singlet∆E (eV): 7.04Osc. strength : 3.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.1065 102a -0.9763 1.31
90a -8.8673 102a -0.9763 87.68
93a -7.4507 105a 0.0373 1.29

85 singlet∆E (eV): 7.05Osc. strength : 6.09E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4507 106a 0.1078 2.86
93a -7.4507 107a 0.2897 3.74
93a -7.4507 108a 0.4075 1.03
94a -7.2514 105a 0.0373 1.12
94a -7.2514 108a 0.4075 1.31
95a -7.2363 108a 0.4075 21.99
96a -7.2186 105a 0.0373 5.36
96a -7.2186 106a 0.1078 1.55
96a -7.2186 108a 0.4075 8.46
96a -7.2186 109a 0.5951 8.72

86 singlet∆E (eV): 7.07Osc. strength : 1.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5105 100a -1.7555 11.27
88a -9.5105 101a -1.6820 75.1
89a -9.4405 100a -1.7555 3.9
89a -9.4405 101a -1.6820 6.72

87 singlet∆E (eV): 7.09Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8673 102a -0.9763 1.51
92a -7.7407 103a -0.4536 1.59
92a -7.7407 106a 0.1078 10.95
93a -7.4507 105a 0.0373 7.47
93a -7.4507 106a 0.1078 2.85
93a -7.4507 108a 0.4075 5.83
93a -7.4507 109a 0.5951 1.72
93a -7.4507 110a 0.6217 1.23
94a -7.2514 110a 0.6217 6.88
95a -7.2363 107a 0.2897 1.13

88 singlet∆E (eV): 7.11Osc. strength : 4.12E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7407 103a -0.4536 6.37
92a -7.7407 104a -0.1333 2.84
92a -7.7407 105a 0.0373 16.22
92a -7.7407 106a 0.1078 27.06
92a -7.7407 107a 0.2897 5.57
92a -7.7407 108a 0.4075 1.72
92a -7.7407 110a 0.6217 1.07
92a -7.7407 111a 0.6396 1.63
93a -7.4507 105a 0.0373 1.02
93a -7.4507 107a 0.2897 9.03

89 singlet∆E (eV): 7.12Osc. strength : 4.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7407 103a -0.4536 2.28
92a -7.7407 106a 0.1078 15.84
93a -7.4507 107a 0.2897 13.94
93a -7.4507 109a 0.5951 1.04
94a -7.2514 107a 0.2897 16.36
94a -7.2514 108a 0.4075 10.34
94a -7.2514 110a 0.6217 6.12
94a -7.2514 116a 0.9323 2.38
95a -7.2363 109a 0.5951 1.95
95a -7.2363 110a 0.6217 1.56

90 singlet∆E (eV): 7.13Osc. strength : 4.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7407 105a 0.0373 1.44
92a -7.7407 106a 0.1078 1.04
93a -7.4507 107a 0.2897 9.54
94a -7.2514 107a 0.2897 22.1
94a -7.2514 108a 0.4075 8.37
94a -7.2514 109a 0.5951 2.05
94a -7.2514 110a 0.6217 2.26
95a -7.2363 107a 0.2897 14.32
95a -7.2363 108a 0.4075 6.6
95a -7.2363 110a 0.6217 3.07

91 singlet∆E (eV): 7.15Osc. strength : 2.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.1065 99a -2.1417 12.12
95a -7.2363 104a -0.1333 1.14
95a -7.2363 105a 0.0373 1.24
95a -7.2363 110a 0.6217 4.35
95a -7.2363 111a 0.6396 3.41
95a -7.2363 113a 0.7733 1.6
95a -7.2363 115a 0.9114 2.29
96a -7.2186 108a 0.4075 8.66
96a -7.2186 109a 0.5951 5.85
96a -7.2186 110a 0.6217 23.98

92 singlet∆E (eV): 7.15Osc. strength : 1.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.1065 98a -2.4423 2.21
87a -10.1065 99a -2.1417 80.75
96a -7.2186 109a 0.5951 1.14
96a -7.2186 110a 0.6217 4.95
96a -7.2186 111a 0.6396 1.66

93 singlet∆E (eV): 7.16Osc. strength : 1.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7407 105a 0.0373 2.13
92a -7.7407 106a 0.1078 7.55
93a -7.4507 105a 0.0373 1.06
93a -7.4507 108a 0.4075 2.46
94a -7.2514 107a 0.2897 1.51
94a -7.2514 108a 0.4075 1.34
94a -7.2514 109a 0.5951 2.34
94a -7.2514 110a 0.6217 2.12
94a -7.2514 115a 0.9114 1.02
95a -7.2363 108a 0.4075 5.81

94 singlet∆E (eV): 7.18Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7407 104a -0.1333 1.13
92a -7.7407 105a 0.0373 23.52
92a -7.7407 106a 0.1078 9.81
92a -7.7407 107a 0.2897 13.22
92a -7.7407 109a 0.5951 1.33
92a -7.7407 111a 0.6396 4.54
93a -7.4507 107a 0.2897 3.72
93a -7.4507 109a 0.5951 1.63
95a -7.2363 108a 0.4075 2.26
95a -7.2363 109a 0.5951 4.06

95 singlet∆E (eV): 7.19Osc. strength : 3.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4507 107a 0.2897 1.91
93a -7.4507 108a 0.4075 2.16
94a -7.2514 104a -0.1333 1.03
94a -7.2514 105a 0.0373 1.35
94a -7.2514 108a 0.4075 8.06
94a -7.2514 109a 0.5951 22.03
94a -7.2514 110a 0.6217 15.78
94a -7.2514 111a 0.6396 1.57
94a -7.2514 114a 0.8384 1.03
94a -7.2514 115a 0.9114 3.78

96 singlet∆E (eV): 7.22Osc. strength : 2.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7407 105a 0.0373 1.05
92a -7.7407 106a 0.1078 2.24
93a -7.4507 106a 0.1078 4.19
93a -7.4507 107a 0.2897 2.38
93a -7.4507 108a 0.4075 5.72
93a -7.4507 109a 0.5951 1.04
93a -7.4507 111a 0.6396 1.73
93a -7.4507 113a 0.7733 1.16
94a -7.2514 109a 0.5951 8.66
94a -7.2514 114a 0.8384 1.92

97 singlet∆E (eV): 7.23Osc. strength : 7.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7407 107a 0.2897 1.45
93a -7.4507 107a 0.2897 12.7
93a -7.4507 110a 0.6217 1.27
93a -7.4507 111a 0.6396 1.95
93a -7.4507 116a 0.9323 2.09
94a -7.2514 109a 0.5951 1.68
94a -7.2514 110a 0.6217 7.78
94a -7.2514 111a 0.6396 1.35
95a -7.2363 110a 0.6217 6.28
95a -7.2363 111a 0.6396 3.05

98 singlet∆E (eV): 7.26Osc. strength : 7.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4507 106a 0.1078 2.37
93a -7.4507 107a 0.2897 2.86
93a -7.4507 109a 0.5951 2.73
93a -7.4507 110a 0.6217 3.58
93a -7.4507 111a 0.6396 1.87
93a -7.4507 114a 0.8384 2.13
93a -7.4507 116a 0.9323 1.3
94a -7.2514 109a 0.5951 2.91
94a -7.2514 110a 0.6217 2.71
94a -7.2514 114a 0.8384 3.73

99 singlet∆E (eV): 7.27Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4507 108a 0.4075 2.54
95a -7.2363 107a 0.2897 2.22
95a -7.2363 108a 0.4075 4.15
95a -7.2363 109a 0.5951 11.3
95a -7.2363 111a 0.6396 2.95
95a -7.2363 113a 0.7733 2.94
95a -7.2363 114a 0.8384 4.36
95a -7.2363 116a 0.9323 2.01
96a -7.2186 107a 0.2897 5.93
96a -7.2186 108a 0.4075 2.52

100 singlet∆E (eV): 7.28Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7407 106a 0.1078 1.17
93a -7.4507 106a 0.1078 1.29
93a -7.4507 108a 0.4075 14.42
93a -7.4507 110a 0.6217 8.22
93a -7.4507 111a 0.6396 2.98
93a -7.4507 112a 0.7480 1.67
93a -7.4507 113a 0.7733 1.1
93a -7.4507 115a 0.9114 1.11
94a -7.2514 108a 0.4075 3.73
94a -7.2514 109a 0.5951 1.24

101 singlet∆E (eV): 7.29Osc. strength : 8.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4507 107a 0.2897 1.03
93a -7.4507 109a 0.5951 1.21
94a -7.2514 106a 0.1078 4.43
94a -7.2514 108a 0.4075 8.81
94a -7.2514 109a 0.5951 19.79
94a -7.2514 110a 0.6217 10.56
94a -7.2514 111a 0.6396 2.77
94a -7.2514 114a 0.8384 2.18
94a -7.2514 115a 0.9114 2.19
94a -7.2514 116a 0.9323 3.19

102 singlet∆E (eV): 7.31Osc. strength : 2.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7407 108a 0.4075 3.07
93a -7.4507 108a 0.4075 21.42
94a -7.2514 109a 0.5951 1.78
94a -7.2514 110a 0.6217 1.42
94a -7.2514 114a 0.8384 15.66
94a -7.2514 116a 0.9323 1.51
95a -7.2363 111a 0.6396 1.57
95a -7.2363 113a 0.7733 1.03
95a -7.2363 115a 0.9114 3.15
96a -7.2186 108a 0.4075 1.33

103 singlet∆E (eV): 7.31Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2514 114a 0.8384 2.41
95a -7.2363 108a 0.4075 3.64
95a -7.2363 109a 0.5951 1.35
95a -7.2363 110a 0.6217 10.14
95a -7.2363 114a 0.8384 11.06
96a -7.2186 106a 0.1078 2.34
96a -7.2186 108a 0.4075 3.61
96a -7.2186 110a 0.6217 11.16
96a -7.2186 111a 0.6396 13.75
96a -7.2186 113a 0.7733 3.28

104 singlet∆E (eV): 7.32Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4507 108a 0.4075 10.34
93a -7.4507 109a 0.5951 7.6
94a -7.2514 108a 0.4075 6.06
94a -7.2514 109a 0.5951 2.03
94a -7.2514 110a 0.6217 2.73
94a -7.2514 111a 0.6396 7.2
94a -7.2514 114a 0.8384 9.48
94a -7.2514 115a 0.9114 3.32
95a -7.2363 109a 0.5951 5.7
95a -7.2363 110a 0.6217 1.4

105 singlet∆E (eV): 7.35Osc. strength : 4.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4507 108a 0.4075 1.99
93a -7.4507 109a 0.5951 14.04
93a -7.4507 110a 0.6217 1.88
93a -7.4507 111a 0.6396 2.18
93a -7.4507 114a 0.8384 3.61
93a -7.4507 115a 0.9114 1.02
94a -7.2514 111a 0.6396 1.86
94a -7.2514 114a 0.8384 1.86
94a -7.2514 116a 0.9323 2.25
95a -7.2363 110a 0.6217 4.38

106 singlet∆E (eV): 7.37Osc. strength : 3.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4507 109a 0.5951 3.34
93a -7.4507 112a 0.7480 1.13
94a -7.2514 110a 0.6217 1
94a -7.2514 111a 0.6396 1.87
94a -7.2514 113a 0.7733 2.36
94a -7.2514 114a 0.8384 8.92
94a -7.2514 115a 0.9114 4.73
95a -7.2363 111a 0.6396 2.76
95a -7.2363 112a 0.7480 1.02
96a -7.2186 111a 0.6396 1.47

107 singlet∆E (eV): 7.38Osc. strength : 3.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.6863 98a -2.4423 1.46
86a -10.5909 98a -2.4423 3.24
87a -10.1065 102a -0.9763 2.59
91a -8.6971 103a -0.4536 13.74
92a -7.7407 107a 0.2897 2.64
92a -7.7407 108a 0.4075 42.17
92a -7.7407 110a 0.6217 2.75
92a -7.7407 112a 0.7480 2.77
92a -7.7407 114a 0.8384 1.47
92a -7.7407 115a 0.9114 2.73

108 singlet∆E (eV): 7.39Osc. strength : 3.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.5909 98a -2.4423 7.12
90a -8.8673 104a -0.1333 1.71
90a -8.8673 105a 0.0373 1.19
91a -8.6971 103a -0.4536 64.74
92a -7.7407 108a 0.4075 4.75
97a -7.0651 117a 1.0905 1.9

109 singlet∆E (eV): 7.40Osc. strength : 8.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.5909 98a -2.4423 8.8
91a -8.6971 103a -0.4536 2.26
92a -7.7407 108a 0.4075 2.39
93a -7.4507 108a 0.4075 1.02
93a -7.4507 109a 0.5951 8.32
93a -7.4507 112a 0.7480 1.63
94a -7.2514 111a 0.6396 1.24
94a -7.2514 113a 0.7733 2.55
94a -7.2514 114a 0.8384 5.35
94a -7.2514 115a 0.9114 6.84

110 singlet∆E (eV): 7.41Osc. strength : 7.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.0779 98a -2.4423 1.99
85a -10.6863 98a -2.4423 5.79
85a -10.6863 99a -2.1417 2.62
86a -10.5909 98a -2.4423 49.55
91a -8.6971 103a -0.4536 2.64
92a -7.7407 108a 0.4075 4.01
94a -7.2514 113a 0.7733 2.21
94a -7.2514 115a 0.9114 1.44
97a -7.0651 111a 0.6396 3.13
97a -7.0651 113a 0.7733 5.44

111 singlet∆E (eV): 7.42Osc. strength : 5.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.5909 98a -2.4423 2.57
93a -7.4507 107a 0.2897 1.7
93a -7.4507 109a 0.5951 8.25
93a -7.4507 110a 0.6217 32.54
93a -7.4507 111a 0.6396 1.5
93a -7.4507 114a 0.8384 3.11
94a -7.2514 114a 0.8384 1.59
94a -7.2514 116a 0.9323 1.56
95a -7.2363 111a 0.6396 4.49
95a -7.2363 113a 0.7733 1.22

112 singlet∆E (eV): 7.44Osc. strength : 8.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2514 106a 0.1078 1.34
94a -7.2514 108a 0.4075 2.04
94a -7.2514 109a 0.5951 3.96
94a -7.2514 111a 0.6396 38.55
94a -7.2514 113a 0.7733 15.07
94a -7.2514 114a 0.8384 1.38
94a -7.2514 115a 0.9114 2.99
94a -7.2514 116a 0.9323 4.81
94a -7.2514 123a 1.6078 1.34
95a -7.2363 111a 0.6396 6.05

113 singlet∆E (eV): 7.46Osc. strength : 3.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7407 107a 0.2897 2.34
93a -7.4507 109a 0.5951 12.61
93a -7.4507 110a 0.6217 9.66
93a -7.4507 111a 0.6396 6.04
93a -7.4507 113a 0.7733 2.01
93a -7.4507 114a 0.8384 8.69
94a -7.2514 114a 0.8384 1.4
94a -7.2514 116a 0.9323 2.38
95a -7.2363 111a 0.6396 1.82
95a -7.2363 112a 0.7480 1.34

114 singlet∆E (eV): 7.48Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.6863 98a -2.4423 63.57
85a -10.6863 99a -2.1417 1.12
86a -10.5909 98a -2.4423 8.28
86a -10.5909 99a -2.1417 5.72
97a -7.0651 117a 1.0905 1.89
97a -7.0651 118a 1.2158 1.16

115 singlet∆E (eV): 7.49Osc. strength : 2.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.2363 110a 0.6217 7.25
95a -7.2363 111a 0.6396 10.44
95a -7.2363 114a 0.8384 9.88
95a -7.2363 115a 0.9114 1.54
96a -7.2186 109a 0.5951 2.42
96a -7.2186 110a 0.6217 13.78
96a -7.2186 111a 0.6396 18.85
96a -7.2186 114a 0.8384 21.63
96a -7.2186 121a 1.5225 1.14

116 singlet∆E (eV): 7.50Osc. strength : 7.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.6863 98a -2.4423 7.12
86a -10.5909 99a -2.1417 1.83
87a -10.1065 102a -0.9763 1.88
90a -8.8673 103a -0.4536 7.43
92a -7.7407 102a -0.9763 1.11
92a -7.7407 106a 0.1078 1.32
92a -7.7407 109a 0.5951 3.55
92a -7.7407 116a 0.9323 1.15
93a -7.4507 109a 0.5951 1.39
93a -7.4507 111a 0.6396 3.9

117 singlet∆E (eV): 7.51Osc. strength : 5.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.1065 102a -0.9763 3.44
90a -8.8673 103a -0.4536 9.44
91a -8.6971 104a -0.1333 1.01
92a -7.7407 104a -0.1333 1.08
92a -7.7407 106a 0.1078 1.32
92a -7.7407 109a 0.5951 5.03
92a -7.7407 110a 0.6217 1.14
92a -7.7407 116a 0.9323 1.17
93a -7.4507 110a 0.6217 1.48
93a -7.4507 112a 0.7480 1.49

118 singlet∆E (eV): 7.53Osc. strength : 3.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.1065 102a -0.9763 2.44
90a -8.8673 103a -0.4536 49.87
91a -8.6971 104a -0.1333 5.13
91a -8.6971 105a 0.0373 2.08
92a -7.7407 116a 0.9323 1.38
93a -7.4507 108a 0.4075 1.17
93a -7.4507 110a 0.6217 3.67
93a -7.4507 111a 0.6396 4
95a -7.2363 114a 0.8384 1.89
95a -7.2363 116a 0.9323 2.15

119 singlet∆E (eV): 7.54Osc. strength : 5.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8673 103a -0.4536 5.39
92a -7.7407 109a 0.5951 3.01
93a -7.4507 109a 0.5951 6.97
93a -7.4507 110a 0.6217 4.69
93a -7.4507 113a 0.7733 2.19
93a -7.4507 114a 0.8384 5.17
93a -7.4507 116a 0.9323 1.36
94a -7.2514 111a 0.6396 1.04
94a -7.2514 114a 0.8384 2.93
94a -7.2514 116a 0.9323 13.66

120 singlet∆E (eV): 7.56Osc. strength : 5.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.6863 98a -2.4423 1.42
90a -8.8673 103a -0.4536 2.35
94a -7.2514 111a 0.6396 1.53
94a -7.2514 112a 0.7480 7.6
94a -7.2514 113a 0.7733 2.69
94a -7.2514 115a 0.9114 4.58
94a -7.2514 116a 0.9323 7.16
94a -7.2514 122a 1.5496 1.88
95a -7.2363 112a 0.7480 1.7
95a -7.2363 116a 0.9323 1.29

121 singlet∆E (eV): 7.56Osc. strength : 2.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8673 103a -0.4536 1.86
92a -7.7407 107a 0.2897 3.05
92a -7.7407 109a 0.5951 1.1
92a -7.7407 110a 0.6217 4.15
92a -7.7407 111a 0.6396 3.26
93a -7.4507 111a 0.6396 17.87
93a -7.4507 114a 0.8384 2.46
94a -7.2514 110a 0.6217 1.86
94a -7.2514 112a 0.7480 2.08
94a -7.2514 113a 0.7733 1.21

122 singlet∆E (eV): 7.57Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.1065 102a -0.9763 3.87
88a -9.5105 102a -0.9763 4.2
89a -9.4405 102a -0.9763 2.99
92a -7.7407 107a 0.2897 3.03
92a -7.7407 111a 0.6396 3.13
93a -7.4507 110a 0.6217 2.42
93a -7.4507 111a 0.6396 7.35
93a -7.4507 113a 0.7733 1.66
94a -7.2514 110a 0.6217 1.33
94a -7.2514 112a 0.7480 1.77

123 singlet∆E (eV): 7.58Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.1065 101a -1.6820 1.93
87a -10.1065 102a -0.9763 13.4
88a -9.5105 102a -0.9763 15.02
89a -9.4405 102a -0.9763 8.86
92a -7.7407 107a 0.2897 4.23
92a -7.7407 109a 0.5951 3.68
92a -7.7407 110a 0.6217 1.57
92a -7.7407 111a 0.6396 3.62
92a -7.7407 116a 0.9323 2.23
93a -7.4507 111a 0.6396 7.53

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5105 102a -0.9763 2.12
89a -9.4405 102a -0.9763 1.25
92a -7.7407 109a 0.5951 2.32
92a -7.7407 110a 0.6217 2.13
93a -7.4507 111a 0.6396 3.9
94a -7.2514 116a 0.9323 1.36
95a -7.2363 111a 0.6396 5.19
95a -7.2363 115a 0.9114 20.71
95a -7.2363 116a 0.9323 1.38
96a -7.2186 111a 0.6396 7.74

125 singlet∆E (eV): 7.61Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.1065 102a -0.9763 2.04
88a -9.5105 102a -0.9763 33.52
89a -9.4405 102a -0.9763 18.9
92a -7.7407 107a 0.2897 3.67
92a -7.7407 109a 0.5951 5.49
92a -7.7407 110a 0.6217 1.48
92a -7.7407 111a 0.6396 5.66
92a -7.7407 113a 0.7733 1.29
92a -7.7407 116a 0.9323 1.94
93a -7.4507 114a 0.8384 1.5

126 singlet∆E (eV): 7.61Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.1065 100a -1.7555 4.52
87a -10.1065 101a -1.6820 4.61
87a -10.1065 102a -0.9763 2.2
92a -7.7407 104a -0.1333 1.56
92a -7.7407 109a 0.5951 18.24
92a -7.7407 110a 0.6217 15.47
92a -7.7407 117a 1.0905 1.31
93a -7.4507 111a 0.6396 2.3
93a -7.4507 114a 0.8384 2.26
93a -7.4507 115a 0.9114 2.38

127 singlet∆E (eV): 7.61Osc. strength : 1.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.2363 110a 0.6217 1.15
95a -7.2363 111a 0.6396 1.63
95a -7.2363 113a 0.7733 22.67
95a -7.2363 114a 0.8384 3.09
96a -7.2186 109a 0.5951 1.07
96a -7.2186 110a 0.6217 2.75
96a -7.2186 111a 0.6396 3.35
96a -7.2186 113a 0.7733 44.58
96a -7.2186 114a 0.8384 4.93
96a -7.2186 118a 1.2158 2.5

128 singlet∆E (eV): 7.62Osc. strength : 5.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.5909 99a -2.1417 1.14
87a -10.1065 100a -1.7555 2.45
87a -10.1065 101a -1.6820 1.22
88a -9.5105 102a -0.9763 3.43
92a -7.7407 107a 0.2897 1.76
92a -7.7407 110a 0.6217 3.03
92a -7.7407 111a 0.6396 3.25
93a -7.4507 112a 0.7480 5.3
93a -7.4507 115a 0.9114 1.53
94a -7.2514 109a 0.5951 1.71

129 singlet∆E (eV): 7.63Osc. strength : 5.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.1065 100a -1.7555 2.68
87a -10.1065 101a -1.6820 2.28
87a -10.1065 102a -0.9763 1.05
89a -9.4405 102a -0.9763 1.29
93a -7.4507 112a 0.7480 1
94a -7.2514 109a 0.5951 4.49
94a -7.2514 112a 0.7480 18.74
94a -7.2514 114a 0.8384 9.17
94a -7.2514 115a 0.9114 9.13
94a -7.2514 116a 0.9323 13.69

130 singlet∆E (eV): 7.64Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.6863 98a -2.4423 2.32
85a -10.6863 99a -2.1417 2.04
86a -10.5909 99a -2.1417 43.2
88a -9.5105 102a -0.9763 1.42
93a -7.4507 114a 0.8384 1.87
93a -7.4507 115a 0.9114 1.05
94a -7.2514 109a 0.5951 1.69
94a -7.2514 112a 0.7480 7.82
94a -7.2514 113a 0.7733 1.42
94a -7.2514 114a 0.8384 2.69

131 singlet∆E (eV): 7.65Osc. strength : 3.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.6863 99a -2.1417 1.87
86a -10.5909 99a -2.1417 12.86
87a -10.1065 100a -1.7555 6.33
87a -10.1065 101a -1.6820 2.58
92a -7.7407 108a 0.4075 1.03
92a -7.7407 110a 0.6217 1.59
93a -7.4507 115a 0.9114 1.69
94a -7.2514 109a 0.5951 2.29
94a -7.2514 112a 0.7480 37.73
94a -7.2514 113a 0.7733 2.95

132 singlet∆E (eV): 7.66Osc. strength : 4.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.1065 100a -1.7555 17.08
87a -10.1065 101a -1.6820 3.13
92a -7.7407 110a 0.6217 5.03
92a -7.7407 116a 0.9323 2.08
93a -7.4507 111a 0.6396 1.06
93a -7.4507 112a 0.7480 13.58
93a -7.4507 114a 0.8384 2.75
93a -7.4507 115a 0.9114 1.78
94a -7.2514 112a 0.7480 2.03
94a -7.2514 115a 0.9114 2.86

133 singlet∆E (eV): 7.66Osc. strength : 3.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.5909 99a -2.1417 9.55
87a -10.1065 100a -1.7555 4.55
87a -10.1065 101a -1.6820 3.23
87a -10.1065 102a -0.9763 7.71
88a -9.5105 102a -0.9763 1.79
92a -7.7407 108a 0.4075 4.51
92a -7.7407 109a 0.5951 1.12
92a -7.7407 110a 0.6217 6.74
92a -7.7407 116a 0.9323 1.52
93a -7.4507 112a 0.7480 3.02

134 singlet∆E (eV): 7.67Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.5909 99a -2.1417 1.51
87a -10.1065 101a -1.6820 1.43
87a -10.1065 102a -0.9763 2.14
92a -7.7407 106a 0.1078 1.27
92a -7.7407 109a 0.5951 8.26
92a -7.7407 110a 0.6217 1.74
92a -7.7407 111a 0.6396 8.32
92a -7.7407 113a 0.7733 3.38
93a -7.4507 109a 0.5951 4.12
93a -7.4507 112a 0.7480 2.63

135 singlet∆E (eV): 7.67Osc. strength : 4.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.5909 99a -2.1417 1.03
87a -10.1065 101a -1.6820 1.03
87a -10.1065 102a -0.9763 3.88
88a -9.5105 102a -0.9763 1.01
92a -7.7407 108a 0.4075 2.77
92a -7.7407 110a 0.6217 1.52
93a -7.4507 114a 0.8384 1.43
93a -7.4507 115a 0.9114 1.1
95a -7.2363 109a 0.5951 1.91
95a -7.2363 115a 0.9114 1.04

136 singlet∆E (eV): 7.68Osc. strength : 2.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.1065 100a -1.7555 15.46
87a -10.1065 102a -0.9763 11.26
88a -9.5105 102a -0.9763 1.03
92a -7.7407 108a 0.4075 3.59
92a -7.7407 111a 0.6396 5.06
92a -7.7407 113a 0.7733 1.2
93a -7.4507 109a 0.5951 2.86
93a -7.4507 112a 0.7480 3.98
93a -7.4507 114a 0.8384 7.36
93a -7.4507 115a 0.9114 2.64

137 singlet∆E (eV): 7.69Osc. strength : 2.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.5909 99a -2.1417 3.14
87a -10.1065 100a -1.7555 12.46
87a -10.1065 102a -0.9763 6.48
88a -9.5105 102a -0.9763 4.37
89a -9.4405 102a -0.9763 1.69
92a -7.7407 108a 0.4075 1.64
92a -7.7407 111a 0.6396 1.08
93a -7.4507 113a 0.7733 9.03
93a -7.4507 114a 0.8384 9.35
93a -7.4507 116a 0.9323 1.45

138 singlet∆E (eV): 7.71Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.6863 99a -2.1417 4.53
87a -10.1065 100a -1.7555 8.66
87a -10.1065 101a -1.6820 1.1
92a -7.7407 109a 0.5951 2.52
93a -7.4507 109a 0.5951 1.63
93a -7.4507 111a 0.6396 10.62
93a -7.4507 112a 0.7480 8.8
93a -7.4507 113a 0.7733 8.03
93a -7.4507 115a 0.9114 13
93a -7.4507 116a 0.9323 1.42

139 singlet∆E (eV): 7.71Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.6863 99a -2.1417 1.48
87a -10.1065 100a -1.7555 10.12
88a -9.5105 102a -0.9763 1
89a -9.4405 102a -0.9763 1.01
92a -7.7407 108a 0.4075 1.65
92a -7.7407 110a 0.6217 3.25
92a -7.7407 111a 0.6396 4
92a -7.7407 113a 0.7733 1.32
92a -7.7407 116a 0.9323 1.24
93a -7.4507 112a 0.7480 8.71

140 singlet∆E (eV): 7.71Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.6863 99a -2.1417 3.58
87a -10.1065 100a -1.7555 1.7
88a -9.5105 102a -0.9763 23.58
89a -9.4405 102a -0.9763 53.9
93a -7.4507 113a 0.7733 2.47
97a -7.0651 118a 1.2158 1.12
97a -7.0651 120a 1.3683 1.07

141 singlet∆E (eV): 7.72Osc. strength : 1.12E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.6863 99a -2.1417 51.76
85a -10.6863 101a -1.6820 1.63
86a -10.5909 98a -2.4423 1.28
86a -10.5909 99a -2.1417 2.57
86a -10.5909 100a -1.7555 3.48
87a -10.1065 101a -1.6820 1.85
87a -10.1065 102a -0.9763 2.09
93a -7.4507 111a 0.6396 1.88
93a -7.4507 113a 0.7733 10.55
95a -7.2363 113a 0.7733 1.33

142 singlet∆E (eV): 7.74Osc. strength : 7.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.6863 99a -2.1417 1.36
86a -10.5909 99a -2.1417 1.6
87a -10.1065 100a -1.7555 2.08
91a -8.6971 104a -0.1333 1.64
92a -7.7407 109a 0.5951 8.94
92a -7.7407 110a 0.6217 4.98
92a -7.7407 111a 0.6396 16.71
92a -7.7407 112a 0.7480 2.03
92a -7.7407 113a 0.7733 2.91
92a -7.7407 115a 0.9114 2.86

143 singlet∆E (eV): 7.75Osc. strength : 6.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.2363 116a 0.9323 10.16
95a -7.2363 117a 1.0905 6.85
95a -7.2363 118a 1.2158 3.28
95a -7.2363 119a 1.3406 3.9
95a -7.2363 121a 1.5225 4.17
96a -7.2186 113a 0.7733 1.47
96a -7.2186 116a 0.9323 19.81
96a -7.2186 117a 1.0905 9.48
96a -7.2186 118a 1.2158 7.02
96a -7.2186 119a 1.3406 12.29

144 singlet∆E (eV): 7.76Osc. strength : 4.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.6863 99a -2.1417 2.04
87a -10.1065 100a -1.7555 2.67
87a -10.1065 101a -1.6820 11.54
89a -9.4405 102a -0.9763 2.24
92a -7.7407 108a 0.4075 1.3
92a -7.7407 109a 0.5951 4.11
92a -7.7407 110a 0.6217 3.02
92a -7.7407 111a 0.6396 1.29
92a -7.7407 116a 0.9323 4.22
93a -7.4507 114a 0.8384 1.15

145 singlet∆E (eV): 7.77Osc. strength : 8.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.1739 98a -2.4423 1.36
84a -11.0779 98a -2.4423 4.29
87a -10.1065 101a -1.6820 7.15
92a -7.7407 116a 0.9323 1.26
93a -7.4507 109a 0.5951 1.02
93a -7.4507 116a 0.9323 29.29
95a -7.2363 120a 1.3683 1.31
97a -7.0651 118a 1.2158 3.91
97a -7.0651 119a 1.3406 13.72
97a -7.0651 120a 1.3683 12.52

146 singlet∆E (eV): 7.78Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.1065 101a -1.6820 2.6
93a -7.4507 114a 0.8384 1.62
93a -7.4507 115a 0.9114 4.4
94a -7.2514 110a 0.6217 1.1
94a -7.2514 115a 0.9114 8.71
94a -7.2514 116a 0.9323 1.49
94a -7.2514 117a 1.0905 20.56
94a -7.2514 118a 1.2158 23.68
94a -7.2514 122a 1.5496 2.1
95a -7.2363 115a 0.9114 1.08

147 singlet∆E (eV): 7.79Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.1739 98a -2.4423 3.19
84a -11.0779 98a -2.4423 14.64
85a -10.6863 99a -2.1417 4.24
87a -10.1065 100a -1.7555 1.46
87a -10.1065 101a -1.6820 25.57
87a -10.1065 102a -0.9763 4.34
93a -7.4507 110a 0.6217 1.11
93a -7.4507 114a 0.8384 4.06
93a -7.4507 115a 0.9114 4.47
93a -7.4507 116a 0.9323 16.17

148 singlet∆E (eV): 7.79Osc. strength : 2.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.1739 98a -2.4423 2.7
84a -11.0779 98a -2.4423 2.36
87a -10.1065 101a -1.6820 5.23
87a -10.1065 102a -0.9763 2.39
91a -8.6971 104a -0.1333 4.13
92a -7.7407 111a 0.6396 1.04
93a -7.4507 110a 0.6217 3.11
93a -7.4507 113a 0.7733 4.01
93a -7.4507 114a 0.8384 2.2
93a -7.4507 115a 0.9114 4.38

149 singlet∆E (eV): 7.80Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.0779 98a -2.4423 2.69
95a -7.2363 112a 0.7480 1.36
95a -7.2363 115a 0.9114 2.62
95a -7.2363 117a 1.0905 16.39
95a -7.2363 118a 1.2158 2.74
95a -7.2363 119a 1.3406 5.96
95a -7.2363 122a 1.5496 1.01
96a -7.2186 112a 0.7480 2.24
96a -7.2186 114a 0.8384 1.68
96a -7.2186 115a 0.9114 1.92

150 singlet∆E (eV): 7.82Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.1739 98a -2.4423 3.07
84a -11.0779 98a -2.4423 15.15
87a -10.1065 101a -1.6820 2.45
87a -10.1065 102a -0.9763 1.05
90a -8.8673 103a -0.4536 1.25
90a -8.8673 104a -0.1333 1.17
91a -8.6971 104a -0.1333 10.19
91a -8.6971 106a 0.1078 1.48
92a -7.7407 109a 0.5951 1.06
92a -7.7407 111a 0.6396 1.41

151 singlet∆E (eV): 7.82Osc. strength : 7.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.1739 98a -2.4423 3.99
84a -11.0779 98a -2.4423 28.72
86a -10.5909 98a -2.4423 1.23
86a -10.5909 100a -1.7555 1.31
87a -10.1065 101a -1.6820 3.97
90a -8.8673 103a -0.4536 1.8
91a -8.6971 104a -0.1333 19.55
92a -7.7407 109a 0.5951 1.72
92a -7.7407 111a 0.6396 2.04
92a -7.7407 116a 0.9323 1.33

152 singlet∆E (eV): 7.83Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.1739 98a -2.4423 31.44
84a -11.0779 98a -2.4423 12.55
87a -10.1065 101a -1.6820 1.34
93a -7.4507 114a 0.8384 1.07
94a -7.2514 122a 1.5496 1.29
95a -7.2363 122a 1.5496 1.56
97a -7.0651 122a 1.5496 25.92

153 singlet∆E (eV): 7.84Osc. strength : 3.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.1739 98a -2.4423 3.51
84a -11.0779 98a -2.4423 2.47
90a -8.8673 103a -0.4536 1.52
91a -8.6971 104a -0.1333 22.15
92a -7.7407 114a 0.8384 1.45
92a -7.7407 116a 0.9323 9.78
92a -7.7407 117a 1.0905 1.56
93a -7.4507 116a 0.9323 1.47
93a -7.4507 117a 1.0905 3.08
94a -7.2514 117a 1.0905 12.28

154 singlet∆E (eV): 7.85Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.1739 98a -2.4423 18.16
87a -10.1065 101a -1.6820 1.97
90a -8.8673 103a -0.4536 1.37
91a -8.6971 104a -0.1333 13.1
92a -7.7407 109a 0.5951 1.3
92a -7.7407 117a 1.0905 1.47
93a -7.4507 115a 0.9114 1
93a -7.4507 116a 0.9323 1.27
94a -7.2514 117a 1.0905 12.45
94a -7.2514 118a 1.2158 9.05

155 singlet∆E (eV): 7.87Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.1739 98a -2.4423 11.2
87a -10.1065 101a -1.6820 2.84
87a -10.1065 102a -0.9763 1.48
92a -7.7407 109a 0.5951 2.63
92a -7.7407 114a 0.8384 3.76
92a -7.7407 116a 0.9323 12.9
93a -7.4507 116a 0.9323 1.27
93a -7.4507 117a 1.0905 10.22
94a -7.2514 117a 1.0905 9.08
94a -7.2514 118a 1.2158 1.88

156 singlet∆E (eV): 7.88Osc. strength : 2.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.1739 98a -2.4423 3.48
85a -10.6863 100a -1.7555 1.25
92a -7.7407 114a 0.8384 1.47
92a -7.7407 117a 1.0905 1.31
93a -7.4507 115a 0.9114 2.95
93a -7.4507 117a 1.0905 1.21
93a -7.4507 118a 1.2158 1.19
93a -7.4507 119a 1.3406 1.33
94a -7.2514 120a 1.3683 4.9
94a -7.2514 121a 1.5225 3.88

157 singlet∆E (eV): 7.89Osc. strength : 5.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.1739 98a -2.4423 2.26
86a -10.5909 101a -1.6820 1.37
92a -7.7407 115a 0.9114 1.98
92a -7.7407 116a 0.9323 9.43
92a -7.7407 117a 1.0905 3.86
93a -7.4507 115a 0.9114 6.49
94a -7.2514 117a 1.0905 1.07
94a -7.2514 118a 1.2158 2.97
94a -7.2514 119a 1.3406 1.29
94a -7.2514 120a 1.3683 1.44

158 singlet∆E (eV): 7.89Osc. strength : 3.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.6863 100a -1.7555 1.59
86a -10.5909 101a -1.6820 1.46
92a -7.7407 114a 0.8384 1.11
93a -7.4507 117a 1.0905 2.32
94a -7.2514 120a 1.3683 2.46
94a -7.2514 121a 1.5225 1.35
94a -7.2514 122a 1.5496 1.41
95a -7.2363 117a 1.0905 3.12
95a -7.2363 118a 1.2158 11.87
95a -7.2363 119a 1.3406 17.51

159 singlet∆E (eV): 7.90Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.6863 100a -1.7555 2.96
86a -10.5909 101a -1.6820 2.62
92a -7.7407 115a 0.9114 2.01
92a -7.7407 116a 0.9323 2.64
93a -7.4507 113a 0.7733 2.86
93a -7.4507 118a 1.2158 3.5
94a -7.2514 113a 0.7733 1.8
94a -7.2514 119a 1.3406 13.11
94a -7.2514 120a 1.3683 6.41
94a -7.2514 122a 1.5496 2.95

160 singlet∆E (eV): 7.91Osc. strength : 2.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.0779 98a -2.4423 1.25
85a -10.6863 99a -2.1417 1.05
85a -10.6863 100a -1.7555 3.17
86a -10.5909 100a -1.7555 2.14
86a -10.5909 101a -1.6820 2.41
87a -10.1065 101a -1.6820 1.57
87a -10.1065 102a -0.9763 3.53
90a -8.8673 104a -0.1333 8.73
91a -8.6971 105a 0.0373 1.7
91a -8.6971 106a 0.1078 6.12

161 singlet∆E (eV): 7.92Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.5909 100a -1.7555 4.47
87a -10.1065 102a -0.9763 1.81
92a -7.7407 108a 0.4075 2.46
92a -7.7407 110a 0.6217 1.02
92a -7.7407 112a 0.7480 6.69
92a -7.7407 114a 0.8384 9.86
92a -7.7407 115a 0.9114 7.4
93a -7.4507 113a 0.7733 1.05
93a -7.4507 117a 1.0905 3.58
94a -7.2514 118a 1.2158 2.22

162 singlet∆E (eV): 7.94Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8673 104a -0.1333 6.78
91a -8.6971 105a 0.0373 2.56
91a -8.6971 106a 0.1078 5.33
92a -7.7407 111a 0.6396 1.29
92a -7.7407 114a 0.8384 7.26
92a -7.7407 115a 0.9114 1
92a -7.7407 116a 0.9323 3.88
92a -7.7407 118a 1.2158 1.18
93a -7.4507 117a 1.0905 32.61
93a -7.4507 118a 1.2158 3.27

163 singlet∆E (eV): 7.96Osc. strength : 6.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.6863 100a -1.7555 2.36
86a -10.5909 100a -1.7555 4
90a -8.8673 104a -0.1333 18.84
91a -8.6971 104a -0.1333 2.8
91a -8.6971 106a 0.1078 6.28
91a -8.6971 107a 0.2897 1.72
92a -7.7407 110a 0.6217 1.41
92a -7.7407 111a 0.6396 2.13
92a -7.7407 112a 0.7480 6.01
92a -7.7407 116a 0.9323 1.38

164 singlet∆E (eV): 7.97Osc. strength : 2.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8673 104a -0.1333 6.58
91a -8.6971 104a -0.1333 1.92
91a -8.6971 106a 0.1078 3.22
91a -8.6971 107a 0.2897 1.21
92a -7.7407 109a 0.5951 1.18
92a -7.7407 111a 0.6396 5.9
92a -7.7407 112a 0.7480 4.57
92a -7.7407 114a 0.8384 14.55
92a -7.7407 115a 0.9114 5.95
92a -7.7407 116a 0.9323 3.32

165 singlet∆E (eV): 7.98Osc. strength : 1.58E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.1739 99a -2.1417 2.12
84a -11.0779 99a -2.1417 6.27
85a -10.6863 99a -2.1417 1.85
85a -10.6863 101a -1.6820 1.77
86a -10.5909 100a -1.7555 14.01
86a -10.5909 101a -1.6820 2.05
91a -8.6971 105a 0.0373 3.57
93a -7.4507 119a 1.3406 8.94
94a -7.2514 119a 1.3406 5.32
94a -7.2514 120a 1.3683 3.24

166 singlet∆E (eV): 7.99Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.5909 100a -1.7555 1.55
90a -8.8673 104a -0.1333 1.63
92a -7.7407 112a 0.7480 6.37
92a -7.7407 113a 0.7733 1.19
92a -7.7407 114a 0.8384 20.14
92a -7.7407 115a 0.9114 7.08
92a -7.7407 116a 0.9323 1.27
93a -7.4507 115a 0.9114 1.06
93a -7.4507 117a 1.0905 2.36
94a -7.2514 120a 1.3683 1.48

167 singlet∆E (eV): 8.00Osc. strength : 5.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.0779 99a -2.1417 1.13
86a -10.5909 100a -1.7555 1.17
93a -7.4507 119a 1.3406 3.63
94a -7.2514 119a 1.3406 3.16
95a -7.2363 117a 1.0905 2.59
95a -7.2363 118a 1.2158 2.44
95a -7.2363 119a 1.3406 1.16
95a -7.2363 120a 1.3683 7.28
95a -7.2363 121a 1.5225 6.53
95a -7.2363 122a 1.5496 1.97

168 singlet∆E (eV): 8.01Osc. strength : 4.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.4085 98a -2.4423 3.72
84a -11.0779 99a -2.1417 1.2
85a -10.6863 100a -1.7555 3.02
86a -10.5909 100a -1.7555 6.24
90a -8.8673 103a -0.4536 1.44
90a -8.8673 104a -0.1333 5.51
90a -8.8673 106a 0.1078 2.11
91a -8.6971 105a 0.0373 23.85
91a -8.6971 106a 0.1078 2.33
92a -7.7407 113a 0.7733 1.94

169 singlet∆E (eV): 8.02Osc. strength : 3.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.0779 99a -2.1417 2.14
85a -10.6863 100a -1.7555 2.63
86a -10.5909 101a -1.6820 3.8
91a -8.6971 105a 0.0373 4.57
92a -7.7407 111a 0.6396 1.67
92a -7.7407 112a 0.7480 2.95
92a -7.7407 113a 0.7733 3.59
92a -7.7407 114a 0.8384 1.52
92a -7.7407 115a 0.9114 2.65
92a -7.7407 116a 0.9323 1.28

170 singlet∆E (eV): 8.03Osc. strength : 3.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.0779 99a -2.1417 4.88
90a -8.8673 104a -0.1333 3.89
90a -8.8673 106a 0.1078 1.43
91a -8.6971 105a 0.0373 16.18
91a -8.6971 106a 0.1078 1.42
92a -7.7407 113a 0.7733 3.28
92a -7.7407 114a 0.8384 5.38
92a -7.7407 115a 0.9114 2.92
92a -7.7407 116a 0.9323 3.12
93a -7.4507 119a 1.3406 1.19

171 singlet∆E (eV): 8.04Osc. strength : 6.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.0779 99a -2.1417 3.26
85a -10.6863 100a -1.7555 2.58
86a -10.5909 101a -1.6820 3.5
90a -8.8673 104a -0.1333 4.68
92a -7.7407 109a 0.5951 1.31
92a -7.7407 111a 0.6396 6.23
92a -7.7407 112a 0.7480 1.96
92a -7.7407 113a 0.7733 34.96
92a -7.7407 114a 0.8384 4.8
92a -7.7407 115a 0.9114 2.33

172 singlet∆E (eV): 8.04Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.0779 99a -2.1417 1.89
89a -9.4405 103a -0.4536 1.43
91a -8.6971 105a 0.0373 7.26
92a -7.7407 110a 0.6217 1.1
92a -7.7407 112a 0.7480 1.43
92a -7.7407 113a 0.7733 4.32
92a -7.7407 114a 0.8384 2.53
92a -7.7407 115a 0.9114 1.42
92a -7.7407 116a 0.9323 2.81
93a -7.4507 117a 1.0905 2.81

173 singlet∆E (eV): 8.05Osc. strength : 8.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.0779 99a -2.1417 4.57
85a -10.6863 100a -1.7555 1.73
86a -10.5909 101a -1.6820 2.32
89a -9.4405 103a -0.4536 4.9
92a -7.7407 109a 0.5951 1.2
92a -7.7407 111a 0.6396 1.65
92a -7.7407 112a 0.7480 3.43
92a -7.7407 113a 0.7733 20.77
92a -7.7407 117a 1.0905 1.22
92a -7.7407 118a 1.2158 1.2

174 singlet∆E (eV): 8.06Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.1739 99a -2.1417 1.66
84a -11.0779 99a -2.1417 13.39
89a -9.4405 103a -0.4536 10.14
90a -8.8673 104a -0.1333 5.84
90a -8.8673 105a 0.0373 1.32
91a -8.6971 105a 0.0373 2.08
92a -7.7407 114a 0.8384 1.08
92a -7.7407 115a 0.9114 2.56
92a -7.7407 116a 0.9323 1.25
93a -7.4507 117a 1.0905 2.12

175 singlet∆E (eV): 8.07Osc. strength : 3.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.0779 99a -2.1417 2.74
92a -7.7407 112a 0.7480 3.5
92a -7.7407 115a 0.9114 1.39
93a -7.4507 119a 1.3406 4.2
93a -7.4507 121a 1.5225 2.3
93a -7.4507 122a 1.5496 2.65
94a -7.2514 121a 1.5225 9.97
94a -7.2514 122a 1.5496 4.94
94a -7.2514 123a 1.6078 1.39
95a -7.2363 120a 1.3683 11.42

176 singlet∆E (eV): 8.07Osc. strength : 4.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.7360 98a -2.4423 1.19
82a -11.4085 98a -2.4423 5.28
83a -11.1739 99a -2.1417 2.19
84a -11.0779 99a -2.1417 26.16
86a -10.5909 101a -1.6820 1.04
89a -9.4405 103a -0.4536 38.31
89a -9.4405 105a 0.0373 3.11
91a -8.6971 107a 0.2897 1.27
93a -7.4507 119a 1.3406 1.15

177 singlet∆E (eV): 8.07Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.1739 99a -2.1417 1.83
84a -11.0779 99a -2.1417 4.48
86a -10.5909 100a -1.7555 1.11
89a -9.4405 103a -0.4536 7.09
90a -8.8673 104a -0.1333 5.28
90a -8.8673 105a 0.0373 1.33
90a -8.8673 106a 0.1078 1.57
91a -8.6971 106a 0.1078 2.12
92a -7.7407 112a 0.7480 2.13
93a -7.4507 118a 1.2158 2

178 singlet∆E (eV): 8.08Osc. strength : 2.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.7251 98a -2.4423 1.05
82a -11.4085 98a -2.4423 2.26
83a -11.1739 99a -2.1417 4.09
86a -10.5909 101a -1.6820 1.39
89a -9.4405 103a -0.4536 10.57
93a -7.4507 117a 1.0905 1.09
93a -7.4507 119a 1.3406 1.84
93a -7.4507 120a 1.3683 3.6
93a -7.4507 122a 1.5496 1.84
94a -7.2514 120a 1.3683 1.27

179 singlet∆E (eV): 8.08Osc. strength : 2.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8673 104a -0.1333 4.47
90a -8.8673 105a 0.0373 7.47
91a -8.6971 105a 0.0373 2.96
91a -8.6971 106a 0.1078 7.54
91a -8.6971 108a 0.4075 1.2
92a -7.7407 112a 0.7480 19.55
92a -7.7407 115a 0.9114 9.73
92a -7.7407 117a 1.0905 5.49
92a -7.7407 118a 1.2158 1.74
94a -7.2514 120a 1.3683 1.39

180 singlet∆E (eV): 8.09Osc. strength : 2.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.0779 99a -2.1417 1.43
93a -7.4507 119a 1.3406 3.24
93a -7.4507 121a 1.5225 1.01
94a -7.2514 116a 0.9323 2.21
94a -7.2514 120a 1.3683 12.17
94a -7.2514 122a 1.5496 12.41
94a -7.2514 124a 1.7469 1.57
94a -7.2514 125a 1.7759 2.74
94a -7.2514 126a 1.8737 1.51
94a -7.2514 128a 2.0341 1.71

181 singlet∆E (eV): 8.09Osc. strength : 4.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8673 104a -0.1333 5.33
90a -8.8673 105a 0.0373 6.31
91a -8.6971 105a 0.0373 5.88
91a -8.6971 106a 0.1078 12.18
91a -8.6971 107a 0.2897 1.88
91a -8.6971 108a 0.4075 1.4
92a -7.7407 112a 0.7480 3.81
92a -7.7407 115a 0.9114 5.25
93a -7.4507 118a 1.2158 2.41
93a -7.4507 120a 1.3683 1.42

182 singlet∆E (eV): 8.10Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.7360 98a -2.4423 1.32
81a -11.7251 98a -2.4423 1.18
82a -11.4085 98a -2.4423 5.89
83a -11.1739 99a -2.1417 12.9
89a -9.4405 103a -0.4536 2.5
91a -8.6971 106a 0.1078 1.39
92a -7.7407 112a 0.7480 1.45
93a -7.4507 118a 1.2158 6.93
93a -7.4507 119a 1.3406 5.51
94a -7.2514 120a 1.3683 1.65

183 singlet∆E (eV): 8.11Osc. strength : 3.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8673 104a -0.1333 1.45
90a -8.8673 105a 0.0373 1.01
90a -8.8673 106a 0.1078 1.4
90a -8.8673 107a 0.2897 1.15
91a -8.6971 105a 0.0373 2.65
91a -8.6971 106a 0.1078 4.61
91a -8.6971 107a 0.2897 4.74
92a -7.7407 112a 0.7480 4.61
92a -7.7407 117a 1.0905 7.91
92a -7.7407 118a 1.2158 2.18

184 singlet∆E (eV): 8.11Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7407 112a 0.7480 2.77
92a -7.7407 117a 1.0905 3.25
93a -7.4507 118a 1.2158 2.3
93a -7.4507 119a 1.3406 2.98
93a -7.4507 121a 1.5225 1.23
95a -7.2363 114a 0.8384 1.13
95a -7.2363 122a 1.5496 1.03
95a -7.2363 123a 1.6078 4
95a -7.2363 124a 1.7469 1.1
95a -7.2363 125a 1.7759 2.89

185 singlet∆E (eV): 8.12Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -11.8716 99a -2.1417 1.38
83a -11.1739 99a -2.1417 41.49
85a -10.6863 100a -1.7555 1.19
93a -7.4507 119a 1.3406 1.25
93a -7.4507 122a 1.5496 1.97
94a -7.2514 121a 1.5225 2.9
94a -7.2514 122a 1.5496 4.54
95a -7.2363 121a 1.5225 4.64
95a -7.2363 125a 1.7759 1.19
95a -7.2363 126a 1.8737 1.08

186 singlet∆E (eV): 8.13Osc. strength : 2.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.1739 99a -2.1417 4.28
90a -8.8673 104a -0.1333 1.29
90a -8.8673 105a 0.0373 9.83
90a -8.8673 106a 0.1078 9
90a -8.8673 107a 0.2897 1.08
91a -8.6971 106a 0.1078 4.96
91a -8.6971 107a 0.2897 6.38
91a -8.6971 108a 0.4075 2.44
92a -7.7407 117a 1.0905 2.67
93a -7.4507 119a 1.3406 1.58

187 singlet∆E (eV): 8.14Osc. strength : 6.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.4085 98a -2.4423 2.47
84a -11.0779 99a -2.1417 7.64
86a -10.5909 100a -1.7555 9.68
90a -8.8673 105a 0.0373 6.14
90a -8.8673 106a 0.1078 5.69
91a -8.6971 107a 0.2897 2.81
91a -8.6971 108a 0.4075 1.08
93a -7.4507 119a 1.3406 11.99
94a -7.2514 122a 1.5496 2.35
95a -7.2363 118a 1.2158 1.81

188 singlet∆E (eV): 8.15Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -11.8716 98a -2.4423 1.32
82a -11.4085 98a -2.4423 33.55
83a -11.1739 98a -2.4423 1.57
83a -11.1739 99a -2.1417 6.84
84a -11.0779 99a -2.1417 2.25
86a -10.5909 100a -1.7555 1
88a -9.5105 103a -0.4536 1.42
90a -8.8673 105a 0.0373 2.25
92a -7.7407 117a 1.0905 1.64
92a -7.7407 118a 1.2158 1.44

189 singlet∆E (eV): 8.16Osc. strength : 2.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.4085 98a -2.4423 4.49
83a -11.1739 99a -2.1417 2.05
85a -10.6863 100a -1.7555 1.2
86a -10.5909 100a -1.7555 4.76
91a -8.6971 106a 0.1078 2.08
91a -8.6971 107a 0.2897 1.01
93a -7.4507 119a 1.3406 11.27
93a -7.4507 120a 1.3683 2.41
93a -7.4507 121a 1.5225 1.53
94a -7.2514 120a 1.3683 1.01

190 singlet∆E (eV): 8.17Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -11.8716 98a -2.4423 1.42
82a -11.4085 98a -2.4423 17.84
83a -11.1739 99a -2.1417 2.41
88a -9.5105 103a -0.4536 1.23
90a -8.8673 105a 0.0373 1.42
92a -7.7407 117a 1.0905 2.79
92a -7.7407 118a 1.2158 2.31
93a -7.4507 119a 1.3406 1.79
93a -7.4507 121a 1.5225 1.35
94a -7.2514 120a 1.3683 1.18

191 singlet∆E (eV): 8.18Osc. strength : 2.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.7360 98a -2.4423 1.83
82a -11.4085 98a -2.4423 1.32
86a -10.5909 100a -1.7555 4.7
86a -10.5909 101a -1.6820 1.16
88a -9.5105 103a -0.4536 30.02
92a -7.7407 115a 0.9114 2.21
92a -7.7407 117a 1.0905 5.27
92a -7.7407 118a 1.2158 10.73
92a -7.7407 120a 1.3683 2.33
93a -7.4507 118a 1.2158 2.53

192 singlet∆E (eV): 8.19Osc. strength : 8.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.7251 98a -2.4423 3.64
81a -11.7251 99a -2.1417 1.14
85a -10.6863 100a -1.7555 8.27
85a -10.6863 101a -1.6820 2.39
86a -10.5909 100a -1.7555 10.32
86a -10.5909 101a -1.6820 3.99
88a -9.5105 103a -0.4536 9.34
89a -9.4405 103a -0.4536 1.04
92a -7.7407 115a 0.9114 1.26
92a -7.7407 118a 1.2158 3.94

193 singlet∆E (eV): 8.19Osc. strength : 3.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5105 103a -0.4536 32.55
88a -9.5105 107a 0.2897 1.03
89a -9.4405 103a -0.4536 1.67
92a -7.7407 115a 0.9114 1.83
92a -7.7407 117a 1.0905 1.22
92a -7.7407 118a 1.2158 9
92a -7.7407 120a 1.3683 3.14
93a -7.4507 118a 1.2158 2.9
93a -7.4507 120a 1.3683 6.85
94a -7.2514 123a 1.6078 1.07

194 singlet∆E (eV): 8.21Osc. strength : 3.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.4085 98a -2.4423 1.82
85a -10.6863 100a -1.7555 8.84
86a -10.5909 101a -1.6820 1.17
88a -9.5105 103a -0.4536 1.81
90a -8.8673 105a 0.0373 5.48
90a -8.8673 106a 0.1078 5.58
91a -8.6971 107a 0.2897 1.7
92a -7.7407 118a 1.2158 12.26
92a -7.7407 120a 1.3683 2.52
93a -7.4507 117a 1.0905 1.13

195 singlet∆E (eV): 8.22Osc. strength : 5.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.7360 98a -2.4423 5.25
81a -11.7251 98a -2.4423 1.9
81a -11.7251 99a -2.1417 1.2
82a -11.4085 99a -2.1417 1.36
85a -10.6863 100a -1.7555 22.11
85a -10.6863 101a -1.6820 1.4
86a -10.5909 101a -1.6820 14.97
88a -9.5105 103a -0.4536 6.15
93a -7.4507 119a 1.3406 1.28
94a -7.2514 123a 1.6078 2.4

196 singlet∆E (eV): 8.22Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.7360 98a -2.4423 2.43
81a -11.7251 98a -2.4423 1.33
85a -10.6863 100a -1.7555 2.92
86a -10.5909 101a -1.6820 2.19
90a -8.8673 105a 0.0373 17.33
90a -8.8673 106a 0.1078 6.91
90a -8.8673 107a 0.2897 1.78
91a -8.6971 105a 0.0373 3.88
91a -8.6971 106a 0.1078 7.36
91a -8.6971 107a 0.2897 6.4

197 singlet∆E (eV): 8.24Osc. strength : 3.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.7251 98a -2.4423 14.91
81a -11.7251 99a -2.1417 3.49
81a -11.7251 101a -1.6820 1.89
85a -10.6863 100a -1.7555 2.67
85a -10.6863 101a -1.6820 4.14
86a -10.5909 101a -1.6820 11.51
90a -8.8673 106a 0.1078 2.32
92a -7.7407 118a 1.2158 6.2
93a -7.4507 120a 1.3683 16.38
94a -7.2514 123a 1.6078 5.1

198 singlet∆E (eV): 8.25Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.7360 98a -2.4423 10.37
80a -11.7360 99a -2.1417 1.12
81a -11.7251 98a -2.4423 6.41
81a -11.7251 99a -2.1417 2.56
81a -11.7251 101a -1.6820 1.07
85a -10.6863 101a -1.6820 3.66
86a -10.5909 100a -1.7555 1.57
90a -8.8673 105a 0.0373 6.76
90a -8.8673 107a 0.2897 1.6
91a -8.6971 105a 0.0373 1.07

199 singlet∆E (eV): 8.26Osc. strength : 2.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.7360 98a -2.4423 23.76
80a -11.7360 99a -2.1417 5.46
80a -11.7360 101a -1.6820 1.06
83a -11.1739 99a -2.1417 1.27
85a -10.6863 100a -1.7555 2.64
86a -10.5909 101a -1.6820 1.65
90a -8.8673 105a 0.0373 1.19
92a -7.7407 118a 1.2158 1.71
93a -7.4507 120a 1.3683 2.52
93a -7.4507 121a 1.5225 1.07

200 singlet∆E (eV): 8.27Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -11.8716 98a -2.4423 1.17
80a -11.7360 98a -2.4423 6.55
80a -11.7360 99a -2.1417 3.24
81a -11.7251 98a -2.4423 20.67
81a -11.7251 99a -2.1417 4.05
81a -11.7251 101a -1.6820 1.15
82a -11.4085 98a -2.4423 1.29
82a -11.4085 99a -2.1417 1.1
83a -11.1739 99a -2.1417 3.72
85a -10.6863 101a -1.6820 1.19

Final results

Total Energy -2175.78024969 Eh
Final Single Point Energy -2175.70132323
CPCM Dielectric -0.36415935 Eh
Nuclear Repulsion 2620.07442192 Eh

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