GENERAL INFO

Title: /Principal_dataset/3k 3k-f-cation_methanol__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328657
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C13H14N6O3S2
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 1.647287
S2 C19 1.647785
H3 C11 1.078484
N4 H26 1.024464
N4 H38 1.028118
N4 C22 1.440568
N4 H27 1.065317
N5 C16 1.437937
N5 H37 1.027798
N5 H29 1.026184
N5 H28 1.068111
O6 C25 1.230073
O7 C15 1.231273
C8 C14 1.508814
C8 H30 1.094743
C8 C24 1.503559
C8 C12 1.493107
C9 C10 1.428312
C9 H31 1.079273
C9 C11 1.350663
C10 H32 1.079190
C10 C12 1.352736
C11 O13 1.359656
C12 O13 1.357639
C14 C15 1.445778
C14 C16 1.347481
C15 N17 1.368997
C16 N18 1.351680
N17 C19 1.359324
N17 H36 1.015073
N18 C19 1.361741
N18 H35 1.015601
N20 C21 1.363423
N20 H34 1.015519
N20 C22 1.350074
C21 N23 1.359130
C22 C24 1.349123
N23 H33 1.015305
N23 C25 1.371191
C24 C25 1.444739

Solvation input

CPCM Dielectric -0.37350085Eh

Parameters:
Epsilon 32.6130
Refrac 1.3288
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1852.86440985 Eh
Nuclear Repulsion 2464.04383691 Eh
Electronic Energy -4316.90824677 Eh
One Electron Energy -7387.47315178 Eh
Two Electron Energy 3070.56490502 Eh
Potential Energy -3698.71081943 Eh
Kinetic Energy 1845.84640957 Eh
Virial Ratio 2.00380205

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 4.70150 -3.83582 0.86569
y -0.83619 -0.72611 -1.56230
z 9.43267 -7.37282 2.05986
μ [Debye] 6.92993

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 -68.092478 0.00 0 0.0000
1 singlet -67.958257 3.65 29458 339.471 8.09E-03 2.70E-01 -1.12E-01 6.80E-02 3.00E-01
2 singlet -67.956269 3.71 29894 334.516 2.37E-03 1.26E-01 -6.81E-02 7.44E-02 1.61E-01
3 singlet -67.956065 3.71 29939 334.015 1.31E-03 9.95E-02 -4.25E-02 5.18E-02 1.20E-01
4 singlet -67.948586 3.92 31580 316.655 9.67E-03 2.53E-01 -1.88E-01 2.80E-02 3.17E-01
5 singlet -67.944256 4.03 32531 307.403 2.59E-01 1.25 -8.21E-01 -6.09E-01 1.62
6 singlet -67.938954 4.18 33694 296.788 1.32E-02 -1.71E-01 9.76E-02 -3.01E-01 3.60E-01
7 singlet -67.938475 4.19 33799 295.866 1.10E-03 7.36E-02 -1.16E-03 7.31E-02 1.03E-01
8 singlet -67.938012 4.20 33901 294.977 2.78E-04 2.98E-02 1.00E-05 -4.25E-02 5.20E-02
9 singlet -67.930856 4.40 35472 281.917 7.76E-03 -1.61E-01 9.05E-03 -2.13E-01 2.68E-01
10 singlet -67.929121 4.45 35853 278.923 1.51E-02 3.23E-01 3.63E-02 1.82E-01 3.73E-01
11 singlet -67.927097 4.50 36297 275.509 1.59E-03 1.02E-01 -3.02E-02 -5.55E-02 1.20E-01
12 singlet -67.926952 4.50 36329 275.268 1.03E-01 -9.27E-01 8.09E-02 2.71E-01 9.69E-01
13 singlet -67.925432 4.55 36662 272.764 8.57E-04 6.17E-02 1.95E-02 -5.91E-02 8.77E-02
14 singlet -67.924377 4.57 36894 271.051 7.02E-02 7.39E-01 -1.40E-01 2.45E-01 7.91E-01
15 singlet -67.915005 4.83 38951 256.738 5.49E-01 -1.92 3.95E-01 8.74E-01 2.15
16 singlet -67.908390 5.01 40402 247.513 1.19E-01 -5.48E-01 1.75E-01 -8.01E-01 9.87E-01
17 singlet -67.907093 5.04 40687 245.780 1.08E-03 -4.32E-02 -2.19E-02 8.01E-02 9.37E-02
18 singlet -67.904745 5.11 41202 242.706 1.45E-02 1.92E-01 -2.97E-02 2.79E-01 3.40E-01
19 singlet -67.903658 5.14 41441 241.310 3.57E-01 3.22E-01 -9.03E-02 -1.65 1.68
20 singlet -67.901931 5.18 41820 239.122 3.08E-01 -1.43 5.48E-01 -2.66E-01 1.55
21 singlet -67.897901 5.29 42704 234.170 3.87E-03 1.68E-01 2.81E-02 2.34E-02 1.72E-01
22 singlet -67.890056 5.51 44426 225.095 7.96E-03 -1.39E-01 -1.93E-01 4.52E-02 2.42E-01
23 singlet -67.889215 5.53 44611 224.163 5.67E-04 -2.20E-02 -5.94E-02 -1.26E-02 6.47E-02
24 singlet -67.887512 5.58 44985 222.300 9.44E-04 1.75E-02 2.21E-02 -7.81E-02 8.31E-02
25 singlet -67.885328 5.64 45464 219.957 2.26E-02 -1.02E-01 -1.87E-01 -3.43E-01 4.05E-01
26 singlet -67.884814 5.65 45577 219.412 5.95E-03 -1.47E-02 1.14E-01 1.72E-01 2.07E-01
27 singlet -67.884564 5.66 45632 219.149 6.68E-03 -3.74E-02 -1.57E-01 -1.48E-01 2.19E-01
28 singlet -67.878993 5.81 46854 213.430 1.82E-02 -1.10E-01 7.30E-02 -3.32E-01 3.57E-01
29 singlet -67.875732 5.90 47570 210.218 2.02E-02 3.35E-01 -7.39E-02 -1.48E-01 3.74E-01
30 singlet -67.875236 5.91 47679 209.739 1.01E-02 -7.02E-02 2.55E-01 9.15E-03 2.65E-01
31 singlet -67.874549 5.93 47830 209.077 2.06E-02 1.59E-01 2.93E-01 1.73E-01 3.76E-01
32 singlet -67.874357 5.94 47872 208.893 6.78E-02 3.08E-01 5.93E-01 -1.39E-01 6.83E-01
33 singlet -67.871758 6.01 48442 206.433 3.63E-02 1.22E-01 9.61E-02 4.71E-01 4.97E-01
34 singlet -67.870074 6.05 48812 204.870 2.53E-02 1.79E-01 -3.46E-01 1.35E-01 4.13E-01
35 singlet -67.869141 6.08 49016 204.015 3.29E-02 -1.36E-02 3.14E-01 3.49E-01 4.70E-01
36 singlet -67.867519 6.12 49372 202.544 8.55E-02 -2.24E-01 -2.95E-01 -6.57E-01 7.55E-01
37 singlet -67.866779 6.14 49535 201.880 3.27E-02 3.35E-01 -3.11E-01 -9.13E-02 4.66E-01
38 singlet -67.865236 6.18 49874 200.509 1.91E-03 -7.74E-02 5.38E-02 -6.11E-02 1.12E-01
39 singlet -67.864946 6.19 49937 200.253 6.45E-02 -2.97E-01 3.97E-01 4.23E-01 6.52E-01
40 singlet -67.863352 6.23 50287 198.860 4.82E-02 -1.21E-01 -6.91E-02 -5.44E-01 5.61E-01
41 singlet -67.861069 6.30 50788 196.898 6.07E-02 1.05E-01 -5.50E-01 -2.83E-01 6.27E-01
42 singlet -67.860713 6.31 50866 196.596 6.06E-03 1.86E-01 5.96E-02 2.76E-02 1.98E-01
43 singlet -67.859745 6.33 51079 195.779 1.36E-01 -3.09E-01 8.86E-01 -1.69E-02 9.38E-01
44 singlet -67.859436 6.34 51146 195.519 6.54E-02 1.25E-01 -4.70E-01 -4.29E-01 6.48E-01
45 singlet -67.857472 6.39 51578 193.885 8.99E-03 9.36E-02 -1.85E-01 -1.19E-01 2.39E-01
46 singlet -67.856837 6.41 51717 193.363 7.98E-03 1.68E-01 1.44E-01 3.65E-02 2.25E-01
47 singlet -67.856478 6.42 51796 193.068 7.41E-03 -2.11E-01 4.71E-02 1.20E-02 2.17E-01
48 singlet -67.856159 6.43 51866 192.807 5.31E-02 -6.29E-02 5.53E-01 1.65E-01 5.80E-01
49 singlet -67.855831 6.44 51938 192.541 7.16E-03 -2.00E-01 7.25E-02 9.57E-03 2.13E-01
50 singlet -67.855084 6.46 52102 191.934 3.32E-02 1.19E-01 1.55E-01 4.14E-01 4.58E-01
51 singlet -67.853779 6.50 52388 190.885 1.23E-01 1.06E-01 -8.54E-01 -1.83E-01 8.80E-01
52 singlet -67.853218 6.51 52511 190.437 6.73E-02 -3.31E-02 -5.84E-01 -2.82E-01 6.49E-01
53 singlet -67.853144 6.51 52527 190.379 7.81E-03 6.79E-02 -4.49E-02 -2.05E-01 2.21E-01
54 singlet -67.852335 6.53 52705 189.737 6.44E-02 -1.19E-01 6.21E-01 4.75E-02 6.34E-01
55 singlet -67.852057 6.54 52766 189.518 9.13E-02 8.41E-02 -3.32E-01 -6.72E-01 7.54E-01
56 singlet -67.851746 6.55 52834 189.273 3.73E-02 -1.70E-01 4.44E-01 7.54E-02 4.82E-01
57 singlet -67.849130 6.62 53408 187.238 7.12E-02 -1.51E-01 5.77E-01 2.86E-01 6.62E-01
58 singlet -67.848737 6.63 53495 186.936 2.88E-03 -7.42E-03 1.32E-01 2.20E-03 1.33E-01
59 singlet -67.848420 6.64 53564 186.694 8.23E-02 -1.74E-01 6.78E-01 1.25E-01 7.11E-01
60 singlet -67.846934 6.68 53890 185.564 2.12E-02 2.72E-01 -4.25E-02 -2.32E-01 3.60E-01
61 singlet -67.845899 6.71 54118 184.785 9.33E-03 1.33E-01 -1.96E-01 1.61E-02 2.38E-01
62 singlet -67.845487 6.72 54208 184.476 6.54E-04 5.46E-02 -7.79E-04 3.14E-02 6.30E-02
63 singlet -67.845120 6.73 54288 184.203 1.24E-02 1.96E-02 -2.20E-01 1.62E-01 2.75E-01
64 singlet -67.844913 6.74 54334 184.049 3.98E-03 6.96E-02 -1.21E-01 6.67E-02 1.55E-01
65 singlet -67.843455 6.78 54654 182.972 1.19E-02 1.14E-01 2.88E-02 2.41E-01 2.68E-01
66 singlet -67.842202 6.81 54929 182.055 2.60E-03 1.35E-02 -4.70E-03 1.24E-01 1.24E-01
67 singlet -67.841528 6.83 55077 181.566 4.52E-03 4.96E-02 -1.50E-01 4.45E-02 1.64E-01
68 singlet -67.841399 6.83 55105 181.473 3.51E-03 -2.55E-02 -1.19E-01 -7.77E-02 1.44E-01
69 singlet -67.840771 6.85 55243 181.020 7.24E-03 -1.87E-01 6.45E-03 9.00E-02 2.07E-01
70 singlet -67.840128 6.87 55384 180.559 7.16E-03 -1.81E-01 9.64E-02 -1.31E-02 2.06E-01
71 singlet -67.839208 6.89 55586 179.903 7.87E-03 -1.35E-01 1.12E-01 -1.24E-01 2.15E-01
72 singlet -67.838605 6.91 55718 179.476 1.17E-02 6.85E-02 -1.98E-01 -1.59E-01 2.63E-01
73 singlet -67.835191 7.00 56468 177.094 8.16E-04 -6.66E-02 1.61E-02 -7.34E-03 6.89E-02
74 singlet -67.834857 7.01 56541 176.865 7.04E-04 -6.17E-02 -1.69E-02 -9.79E-04 6.40E-02
75 singlet -67.833954 7.03 56739 176.247 7.11E-03 1.21E-01 -1.22E-01 1.07E-01 2.03E-01
76 singlet -67.833687 7.04 56798 176.065 1.22E-02 1.75E-01 -1.65E-01 -1.14E-01 2.66E-01
77 singlet -67.832674 7.07 57020 175.378 4.90E-03 2.01E-02 -9.88E-02 -1.34E-01 1.68E-01
78 singlet -67.832070 7.09 57153 174.972 1.76E-03 8.78E-02 1.17E-02 -4.78E-02 1.00E-01
79 singlet -67.831980 7.09 57172 174.912 3.10E-03 -1.25E-01 4.32E-02 1.18E-02 1.33E-01
80 singlet -67.831230 7.11 57337 174.409 2.00E-03 1.90E-02 -9.36E-02 -4.90E-02 1.07E-01
81 singlet -67.830803 7.12 57431 174.125 4.36E-03 -1.22E-02 1.39E-01 7.32E-02 1.58E-01
82 singlet -67.830417 7.13 57515 173.868 6.36E-03 1.54E-01 1.11E-01 2.30E-03 1.90E-01
83 singlet -67.829321 7.16 57756 173.144 1.21E-03 1.17E-02 -7.42E-02 3.61E-02 8.33E-02
84 singlet -67.828447 7.18 57948 172.571 2.64E-03 -1.14E-01 3.54E-02 -2.51E-02 1.22E-01
85 singlet -67.828036 7.20 58038 172.303 1.86E-03 1.02E-01 -8.70E-04 3.26E-03 1.02E-01
86 singlet -67.826810 7.23 58307 171.507 1.00E-02 8.86E-02 2.27E-02 2.19E-01 2.37E-01
87 singlet -67.826483 7.24 58379 171.296 1.17E-02 -3.94E-02 5.34E-02 -2.48E-01 2.57E-01
88 singlet -67.826162 7.25 58449 171.090 4.51E-03 1.05E-01 -1.83E-02 1.18E-01 1.59E-01
89 singlet -67.826094 7.25 58464 171.046 2.16E-02 1.59E-02 2.31E-01 -2.60E-01 3.48E-01
90 singlet -67.825868 7.25 58514 170.901 8.69E-03 -8.18E-02 2.05E-01 8.31E-03 2.21E-01
91 singlet -67.824964 7.28 58712 170.324 6.02E-03 3.05E-02 7.26E-02 -1.66E-01 1.83E-01
92 singlet -67.824828 7.28 58742 170.238 1.08E-02 -2.31E-01 1.98E-02 8.36E-02 2.47E-01
93 singlet -67.824348 7.30 58847 169.933 3.91E-03 1.51E-02 1.02E-01 1.05E-01 1.47E-01
94 singlet -67.824001 7.31 58924 169.713 2.47E-03 -1.07E-01 -1.87E-02 -4.31E-02 1.17E-01
95 singlet -67.823724 7.31 58984 169.538 1.92E-03 9.87E-02 1.06E-02 -2.93E-02 1.03E-01
96 singlet -67.822979 7.33 59148 169.070 8.64E-03 1.72E-01 7.95E-02 -1.09E-01 2.19E-01
97 singlet -67.821624 7.37 59445 168.223 1.24E-02 -1.84E-01 1.63E-01 9.07E-02 2.62E-01
98 singlet -67.821108 7.38 59558 167.904 3.62E-03 -7.30E-02 -7.72E-02 9.33E-02 1.41E-01
99 singlet -67.819641 7.42 59881 167.001 1.06E-01 -1.62E-01 -7.33E-01 -1.52E-01 7.66E-01
100 singlet -67.818953 7.44 60031 166.581 4.15E-03 1.09E-01 -9.88E-02 3.34E-02 1.50E-01
101 singlet -67.818829 7.45 60059 166.505 1.61E-02 8.69E-02 2.69E-01 -9.17E-02 2.97E-01
102 singlet -67.818516 7.45 60127 166.315 9.16E-03 -1.58E-01 1.11E-01 -1.12E-01 2.23E-01
103 singlet -67.817199 7.49 60417 165.519 3.89E-03 1.17E-01 -7.74E-02 -3.67E-02 1.45E-01
104 singlet -67.816784 7.50 60508 165.270 6.73E-04 -4.05E-02 2.13E-02 -3.95E-02 6.04E-02
105 singlet -67.816486 7.51 60573 165.092 1.36E-02 2.11E-01 -1.68E-01 -2.82E-02 2.71E-01
106 singlet -67.814823 7.56 60938 164.103 2.00E-02 2.50E-01 1.73E-01 1.26E-01 3.29E-01
107 singlet -67.814517 7.56 61005 163.922 9.84E-03 1.43E-01 1.78E-01 2.00E-02 2.30E-01
108 singlet -67.814153 7.57 61085 163.708 3.89E-03 6.15E-02 -9.33E-02 -9.21E-02 1.44E-01
109 singlet -67.813856 7.58 61150 163.534 4.46E-04 3.16E-03 4.86E-02 4.93E-03 4.89E-02
110 singlet -67.813028 7.60 61332 163.049 5.71E-03 1.67E-01 -4.48E-02 2.41E-02 1.75E-01
111 singlet -67.812823 7.61 61377 162.930 1.01E-02 -2.13E-01 7.80E-02 -5.10E-02 2.33E-01
112 singlet -67.812468 7.62 61455 162.723 9.41E-04 6.65E-02 -9.79E-03 2.27E-02 7.09E-02
113 singlet -67.812342 7.62 61483 162.649 5.00E-03 1.44E-01 4.56E-02 -6.28E-02 1.63E-01
114 singlet -67.811662 7.64 61632 162.256 4.03E-03 -9.45E-02 2.34E-02 1.09E-01 1.46E-01
115 singlet -67.811468 7.65 61674 162.144 1.99E-02 -2.88E-01 9.96E-03 -1.53E-01 3.26E-01
116 singlet -67.811312 7.65 61709 162.054 1.62E-02 6.65E-02 -5.02E-02 -2.82E-01 2.94E-01
117 singlet -67.811007 7.66 61776 161.878 1.07E-02 -1.97E-01 9.20E-02 -9.92E-02 2.39E-01
118 singlet -67.810916 7.66 61795 161.826 5.33E-03 1.46E-01 -6.56E-02 -5.02E-02 1.68E-01
119 singlet -67.810500 7.67 61887 161.587 2.29E-02 1.13E-01 -1.72E-02 3.30E-01 3.49E-01
120 singlet -67.810023 7.69 61991 161.314 8.04E-03 -6.32E-03 -1.72E-02 2.05E-01 2.06E-01
121 singlet -67.809815 7.69 62037 161.195 3.79E-03 -1.02E-01 7.62E-02 -6.23E-02 1.41E-01
122 singlet -67.809647 7.70 62074 161.100 2.20E-03 4.42E-02 2.69E-02 -9.49E-02 1.08E-01
123 singlet -67.808810 7.72 62258 160.625 5.04E-03 7.82E-02 -1.09E-01 9.31E-02 1.63E-01
124 singlet -67.808264 7.73 62377 160.316 2.28E-03 3.40E-02 -6.29E-02 -8.31E-02 1.09E-01
125 singlet -67.808041 7.74 62426 160.190 3.40E-02 3.74E-01 2.64E-02 -1.97E-01 4.23E-01
126 singlet -67.807706 7.75 62500 160.002 2.35E-02 -2.73E-01 8.75E-02 2.05E-01 3.52E-01
127 singlet -67.807154 7.76 62621 159.692 1.11E-02 -1.66E-01 -1.41E-01 1.03E-01 2.41E-01
128 singlet -67.806354 7.79 62797 159.246 1.47E-02 -2.51E-01 -5.45E-02 -1.05E-01 2.78E-01
129 singlet -67.806015 7.79 62871 159.058 3.16E-02 -3.34E-01 -1.62E-01 1.65E-01 4.07E-01
130 singlet -67.805316 7.81 63024 158.670 5.25E-03 8.56E-03 -1.33E-01 -9.75E-02 1.65E-01
131 singlet -67.805081 7.82 63076 158.540 1.89E-01 9.44E-01 3.10E-01 3.21E-02 9.94E-01
132 singlet -67.804541 7.84 63195 158.243 8.58E-03 -1.82E-01 4.09E-02 -9.77E-02 2.11E-01
133 singlet -67.804371 7.84 63232 158.150 1.31E-02 2.12E-01 1.13E-01 1.02E-01 2.61E-01
134 singlet -67.804099 7.85 63292 158.000 1.01E-02 4.66E-02 2.07E-01 8.71E-02 2.29E-01
135 singlet -67.803813 7.85 63354 157.844 1.58E-02 -7.13E-02 9.39E-02 -2.61E-01 2.86E-01
136 singlet -67.803625 7.86 63396 157.741 1.30E-02 1.52E-01 -1.35E-01 1.61E-01 2.60E-01
137 singlet -67.802747 7.88 63588 157.263 1.67E-02 -4.47E-02 1.28E-01 2.60E-01 2.94E-01
138 singlet -67.802567 7.89 63628 157.166 1.51E-02 -1.55E-02 -2.65E-01 -8.65E-02 2.80E-01
139 singlet -67.801325 7.92 63900 156.495 2.48E-03 4.86E-02 -3.81E-02 -9.47E-02 1.13E-01
140 singlet -67.801170 7.93 63934 156.412 7.32E-03 -3.83E-02 1.61E-01 -1.00E-01 1.94E-01
141 singlet -67.800906 7.93 63992 156.271 1.31E-02 -1.15E-01 2.33E-01 -3.81E-03 2.60E-01
142 singlet -67.800734 7.94 64030 156.178 9.83E-03 2.15E-01 -3.63E-02 5.40E-02 2.24E-01
143 singlet -67.799883 7.96 64217 155.724 2.25E-02 1.72E-01 2.12E-01 2.01E-01 3.39E-01
144 singlet -67.799481 7.97 64305 155.510 2.82E-02 -2.96E-01 1.81E-01 -1.53E-01 3.79E-01
145 singlet -67.799180 7.98 64371 155.350 2.35E-02 -1.51E-01 -2.75E-01 -1.48E-01 3.47E-01
146 singlet -67.798718 7.99 64473 155.106 1.92E-01 5.67E-01 -7.77E-01 -2.31E-01 9.90E-01
147 singlet -67.798554 8.00 64508 155.020 3.03E-02 -3.70E-01 -5.17E-02 -1.20E-01 3.93E-01
148 singlet -67.798207 8.01 64585 154.837 8.36E-03 1.69E-03 -1.65E-01 -1.23E-01 2.06E-01
149 singlet -67.797595 8.02 64719 154.516 4.33E-02 -4.31E-01 1.11E-01 1.49E-01 4.69E-01
150 singlet -67.797351 8.03 64773 154.388 3.41E-02 8.28E-02 4.04E-01 5.55E-02 4.16E-01
151 singlet -67.796749 8.05 64905 154.074 1.20E-02 -2.14E-01 1.23E-01 9.18E-03 2.47E-01
152 singlet -67.796555 8.05 64947 153.973 1.33E-04 6.23E-03 -2.52E-02 -4.80E-04 2.58E-02
153 singlet -67.796326 8.06 64997 153.854 4.84E-02 -3.32E-01 -3.50E-01 -1.10E-01 4.95E-01
154 singlet -67.796042 8.07 65060 153.706 2.36E-02 -2.01E-01 2.75E-01 5.65E-02 3.46E-01
155 singlet -67.795135 8.09 65259 153.238 8.13E-03 1.64E-01 1.16E-01 -1.85E-02 2.02E-01
156 singlet -67.794944 8.10 65301 153.139 6.38E-02 -2.39E-01 3.27E-01 3.96E-01 5.67E-01
157 singlet -67.794815 8.10 65329 153.072 2.76E-02 3.08E-01 -2.00E-01 -6.47E-02 3.73E-01
158 singlet -67.794087 8.12 65489 152.699 3.97E-02 -1.17E-02 -3.92E-01 -2.13E-01 4.46E-01
159 singlet -67.793944 8.12 65520 152.626 5.69E-02 5.29E-01 -1.65E-02 6.95E-02 5.34E-01
160 singlet -67.793635 8.13 65588 152.468 1.03E-02 1.79E-02 1.76E-01 1.41E-01 2.27E-01
161 singlet -67.792825 8.15 65766 152.056 8.30E-02 -5.20E-01 3.68E-01 9.34E-02 6.44E-01
162 singlet -67.792407 8.17 65858 151.844 1.21E-03 4.99E-02 -2.01E-02 5.65E-02 7.81E-02
163 singlet -67.792065 8.17 65933 151.671 2.19E-02 -1.51E-01 -2.12E-01 2.03E-01 3.30E-01
164 singlet -67.791883 8.18 65973 151.579 1.41E-02 -1.94E-01 -1.29E-01 1.25E-01 2.65E-01
165 singlet -67.791659 8.19 66022 151.467 5.37E-03 -9.37E-02 -1.34E-01 4.08E-03 1.63E-01
166 singlet -67.791387 8.19 66082 151.330 2.68E-03 -1.03E-01 -2.79E-02 4.28E-02 1.15E-01
167 singlet -67.791194 8.20 66124 151.233 1.18E-02 -1.14E-01 1.35E-01 1.64E-01 2.42E-01
168 singlet -67.790948 8.20 66178 151.110 1.59E-02 2.62E-01 1.00E-01 1.37E-02 2.81E-01
169 singlet -67.790706 8.21 66231 150.988 3.13E-03 8.31E-02 4.56E-02 8.11E-02 1.24E-01
170 singlet -67.790464 8.22 66284 150.867 2.22E-03 -7.52E-02 -2.10E-03 -7.33E-02 1.05E-01
171 singlet -67.790145 8.23 66354 150.708 8.25E-03 -7.03E-02 -1.79E-01 -6.16E-02 2.02E-01
172 singlet -67.790016 8.23 66382 150.644 3.91E-02 1.63E-01 -3.96E-01 -1.01E-01 4.40E-01
173 singlet -67.789813 8.24 66427 150.543 5.72E-02 2.65E-01 -1.96E-01 -4.18E-01 5.32E-01
174 singlet -67.789210 8.25 66559 150.243 3.51E-02 8.16E-02 1.77E-01 3.68E-01 4.17E-01
175 singlet -67.789090 8.26 66586 150.184 6.74E-03 -1.63E-01 -7.49E-03 8.11E-02 1.82E-01
176 singlet -67.788810 8.26 66647 150.046 5.91E-02 -3.61E-01 3.91E-01 -8.96E-02 5.40E-01
177 singlet -67.788374 8.27 66743 149.830 5.46E-03 -5.28E-02 1.28E-01 -8.75E-02 1.64E-01
178 singlet -67.787982 8.29 66829 149.638 1.87E-02 1.80E-01 2.15E-01 -1.17E-01 3.04E-01
179 singlet -67.787591 8.30 66915 149.446 1.72E-02 2.08E-01 -2.01E-01 -2.91E-02 2.91E-01
180 singlet -67.787398 8.30 66957 149.351 2.36E-02 -3.11E-01 1.37E-01 1.83E-02 3.41E-01
181 singlet -67.786813 8.32 67085 149.065 1.78E-02 3.14E-02 2.90E-01 4.57E-02 2.95E-01
182 singlet -67.786387 8.33 67179 148.858 2.11E-02 -2.50E-02 3.20E-01 -1.97E-02 3.21E-01
183 singlet -67.785762 8.35 67316 148.555 5.46E-02 -4.11E-01 2.90E-01 1.17E-01 5.17E-01
184 singlet -67.785386 8.36 67399 148.372 1.07E-02 -2.08E-01 -9.44E-02 1.36E-02 2.29E-01
185 singlet -67.784931 8.37 67498 148.153 9.52E-02 2.43E-02 -6.58E-01 -1.75E-01 6.81E-01
186 singlet -67.784822 8.37 67522 148.100 1.83E-02 2.83E-01 -4.63E-02 8.34E-02 2.99E-01
187 singlet -67.784229 8.39 67653 147.816 2.71E-02 5.71E-02 3.14E-01 1.73E-01 3.63E-01
188 singlet -67.783665 8.40 67776 147.546 3.79E-03 1.01E-01 -2.62E-02 8.63E-02 1.35E-01
189 singlet -67.783354 8.41 67845 147.397 3.28E-02 3.59E-01 1.72E-01 -1.55E-02 3.99E-01
190 singlet -67.783047 8.42 67912 147.251 1.43E-02 1.73E-01 -1.31E-01 -1.47E-01 2.63E-01
191 singlet -67.782807 8.43 67965 147.137 1.51E-02 1.00E-01 3.00E-02 2.49E-01 2.70E-01
192 singlet -67.782579 8.43 68015 147.028 1.53E-02 1.95E-01 -1.17E-01 -1.49E-01 2.72E-01
193 singlet -67.782135 8.44 68112 146.818 4.72E-03 9.36E-02 5.85E-02 -1.03E-01 1.51E-01
194 singlet -67.781703 8.46 68207 146.614 8.52E-03 1.45E-01 -9.97E-02 -1.00E-01 2.02E-01
195 singlet -67.781622 8.46 68225 146.576 5.06E-03 2.70E-02 2.53E-02 -1.51E-01 1.56E-01
196 singlet -67.781264 8.47 68303 146.407 5.37E-03 1.06E-01 -1.21E-01 -2.10E-04 1.60E-01
197 singlet -67.781075 8.47 68345 146.319 8.86E-03 -1.75E-01 -6.05E-02 9.09E-02 2.06E-01
198 singlet -67.780622 8.49 68444 146.106 1.23E-03 2.97E-02 -5.37E-02 4.63E-02 7.70E-02
199 singlet -67.779986 8.50 68584 145.809 1.33E-02 -2.34E-01 8.03E-02 -5.03E-02 2.52E-01
200 singlet -67.779678 8.51 68651 145.665 4.10E-02 4.04E-01 -2.86E-02 1.80E-01 4.43E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.65Osc. strength : 8.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.2659 94a -2.4129 8.56
90a -7.2659 95a -2.1304 2.39
90a -7.2659 96a -1.7537 3.96
90a -7.2659 97a -1.6802 2.09
91a -7.2426 94a -2.4129 2.1
93a -6.9171 94a -2.4129 78.18

2 singlet∆E (eV): 3.71Osc. strength : 2.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.2659 94a -2.4129 47.58
90a -7.2659 95a -2.1304 4.79
90a -7.2659 96a -1.7537 17.61
90a -7.2659 97a -1.6802 4.73
91a -7.2426 95a -2.1304 3.05
91a -7.2426 97a -1.6802 5.22
93a -6.9171 94a -2.4129 13.86

3 singlet∆E (eV): 3.71Osc. strength : 1.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.2659 95a -2.1304 2.01
90a -7.2659 97a -1.6802 3.6
91a -7.2426 94a -2.4129 51.11
91a -7.2426 95a -2.1304 9.46
91a -7.2426 96a -1.7537 4.14
91a -7.2426 97a -1.6802 22.51
93a -6.9171 94a -2.4129 5.08

4 singlet∆E (eV): 3.92Osc. strength : 9.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.9171 95a -2.1304 96.98

5 singlet∆E (eV): 4.03Osc. strength : 2.59E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4480 95a -2.1304 6.5
92a -7.1993 94a -2.4129 85.56
92a -7.1993 96a -1.7537 2.52

6 singlet∆E (eV): 4.18Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4480 94a -2.4129 34.39
89a -7.4480 96a -1.7537 4.19
92a -7.1993 95a -2.1304 52.35
92a -7.1993 97a -1.6802 2.53
93a -6.9171 96a -1.7537 1.2

7 singlet∆E (eV): 4.19Osc. strength : 1.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.2659 94a -2.4129 16.68
90a -7.2659 95a -2.1304 17.07
90a -7.2659 96a -1.7537 48
90a -7.2659 97a -1.6802 7.84
91a -7.2426 94a -2.4129 1.79
91a -7.2426 96a -1.7537 4.35
93a -6.9171 96a -1.7537 2.03

8 singlet∆E (eV): 4.20Osc. strength : 2.78E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.2659 94a -2.4129 1.16
90a -7.2659 96a -1.7537 2.02
90a -7.2659 97a -1.6802 1.78
91a -7.2426 94a -2.4129 10.06
91a -7.2426 95a -2.1304 28.05
91a -7.2426 96a -1.7537 13.02
91a -7.2426 97a -1.6802 41.37

9 singlet∆E (eV): 4.40Osc. strength : 7.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4480 94a -2.4129 54.29
92a -7.1993 95a -2.1304 40.47

10 singlet∆E (eV): 4.45Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4480 95a -2.1304 2.59
90a -7.2659 96a -1.7537 1.87
93a -6.9171 96a -1.7537 90.21

11 singlet∆E (eV): 4.50Osc. strength : 1.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.2659 94a -2.4129 3
90a -7.2659 95a -2.1304 2.14
91a -7.2426 94a -2.4129 30.94
91a -7.2426 95a -2.1304 55.49
91a -7.2426 96a -1.7537 1.5
91a -7.2426 97a -1.6802 5.4

12 singlet∆E (eV): 4.50Osc. strength : 1.03E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4480 95a -2.1304 71.6
89a -7.4480 97a -1.6802 1.11
90a -7.2659 95a -2.1304 3.04
92a -7.1993 94a -2.4129 7.98
92a -7.1993 95a -2.1304 1.04
92a -7.1993 96a -1.7537 4.68
93a -6.9171 96a -1.7537 1.95
93a -6.9171 97a -1.6802 4.87

13 singlet∆E (eV): 4.55Osc. strength : 8.57E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4480 95a -2.1304 3.16
90a -7.2659 94a -2.4129 21.23
90a -7.2659 95a -2.1304 66.66
90a -7.2659 96a -1.7537 2.84
91a -7.2426 94a -2.4129 1.6
91a -7.2426 95a -2.1304 2.35

14 singlet∆E (eV): 4.57Osc. strength : 7.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4480 95a -2.1304 3.85
92a -7.1993 97a -1.6802 1.06
93a -6.9171 96a -1.7537 1.05
93a -6.9171 97a -1.6802 91.63

15 singlet∆E (eV): 4.83Osc. strength : 5.49E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4480 95a -2.1304 7.68
92a -7.1993 96a -1.7537 80.98
92a -7.1993 97a -1.6802 4.26

16 singlet∆E (eV): 5.01Osc. strength : 1.19E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4480 96a -1.7537 11.57
92a -7.1993 96a -1.7537 4.39
92a -7.1993 97a -1.6802 79

17 singlet∆E (eV): 5.04Osc. strength : 1.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.2659 96a -1.7537 4.49
90a -7.2659 97a -1.6802 1.35
91a -7.2426 96a -1.7537 74.09
91a -7.2426 97a -1.6802 18.67

18 singlet∆E (eV): 5.11Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4480 96a -1.7537 1.2
90a -7.2659 96a -1.7537 16.66
90a -7.2659 97a -1.6802 75.1
91a -7.2426 97a -1.6802 4.33

19 singlet∆E (eV): 5.14Osc. strength : 3.57E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4480 94a -2.4129 3.89
89a -7.4480 96a -1.7537 72.97
89a -7.4480 97a -1.6802 4.45
90a -7.2659 97a -1.6802 1.41
92a -7.1993 95a -2.1304 1.38
92a -7.1993 97a -1.6802 7.27

20 singlet∆E (eV): 5.18Osc. strength : 3.08E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7074 94a -2.4129 1.92
88a -8.5022 94a -2.4129 1.73
89a -7.4480 94a -2.4129 1.15
89a -7.4480 96a -1.7537 3.45
89a -7.4480 97a -1.6802 83.75
92a -7.1993 96a -1.7537 2.02

21 singlet∆E (eV): 5.29Osc. strength : 3.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7074 94a -2.4129 1.06
88a -8.5022 94a -2.4129 92.88
89a -7.4480 97a -1.6802 1.88

22 singlet∆E (eV): 5.51Osc. strength : 7.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.4442 94a -2.4129 1.51
85a -9.4442 95a -2.1304 3.25
86a -8.8760 95a -2.1304 1.32
87a -8.7074 94a -2.4129 79.8
88a -8.5022 95a -2.1304 2.27
89a -7.4480 97a -1.6802 2.53

23 singlet∆E (eV): 5.53Osc. strength : 5.67E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5257 94a -2.4129 8.1
84a -9.5257 95a -2.1304 8.24
84a -9.5257 96a -1.7537 3.23
85a -9.4442 94a -2.4129 4.96
85a -9.4442 95a -2.1304 1.05
85a -9.4442 96a -1.7537 1.5
86a -8.8760 94a -2.4129 3.49
87a -8.7074 94a -2.4129 1.26
88a -8.5022 95a -2.1304 64.39

24 singlet∆E (eV): 5.58Osc. strength : 9.44E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5257 94a -2.4129 4.85
84a -9.5257 95a -2.1304 5.94
84a -9.5257 96a -1.7537 1.01
84a -9.5257 97a -1.6802 1.28
85a -9.4442 94a -2.4129 24.29
85a -9.4442 95a -2.1304 30.97
85a -9.4442 96a -1.7537 4.18
85a -9.4442 97a -1.6802 5.69
86a -8.8760 94a -2.4129 9.83
87a -8.7074 94a -2.4129 5.03

25 singlet∆E (eV): 5.64Osc. strength : 2.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5257 95a -2.1304 1.3
85a -9.4442 94a -2.4129 3.94
85a -9.4442 95a -2.1304 2.56
86a -8.8760 94a -2.4129 71.43
87a -8.7074 94a -2.4129 1.88
87a -8.7074 95a -2.1304 1.85
88a -8.5022 95a -2.1304 7.04
88a -8.5022 96a -1.7537 1.02
93a -6.9171 98a -0.4839 1.43

26 singlet∆E (eV): 5.65Osc. strength : 5.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5257 94a -2.4129 13.4
84a -9.5257 95a -2.1304 8.32
84a -9.5257 96a -1.7537 4.88
85a -9.4442 94a -2.4129 4.05
85a -9.4442 95a -2.1304 3.53
85a -9.4442 96a -1.7537 1.27
88a -8.5022 95a -2.1304 12.61
93a -6.9171 98a -0.4839 39.7
93a -6.9171 99a -0.2898 1.32
93a -6.9171 100a -0.1782 1.68

27 singlet∆E (eV): 5.66Osc. strength : 6.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5257 94a -2.4129 12.48
84a -9.5257 95a -2.1304 6.17
84a -9.5257 96a -1.7537 4.59
85a -9.4442 94a -2.4129 2.13
85a -9.4442 95a -2.1304 4.94
86a -8.8760 94a -2.4129 4.75
88a -8.5022 95a -2.1304 11.81
93a -6.9171 98a -0.4839 40.35
93a -6.9171 99a -0.2898 2.27
93a -6.9171 100a -0.1782 2.01

28 singlet∆E (eV): 5.81Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5775 97a -1.6802 1.06
86a -8.8760 94a -2.4129 1.65
86a -8.8760 96a -1.7537 1.42
87a -8.7074 95a -2.1304 83.25
87a -8.7074 97a -1.6802 1.63
88a -8.5022 96a -1.7537 1.28
93a -6.9171 99a -0.2898 1.28

29 singlet∆E (eV): 5.90Osc. strength : 2.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4480 100a -0.1782 8.02
89a -7.4480 101a 0.0771 1.54
92a -7.1993 98a -0.4839 76.84
92a -7.1993 99a -0.2898 2.02
92a -7.1993 102a 0.1179 1.54
93a -6.9171 100a -0.1782 3.04
93a -6.9171 102a 0.1179 2.66

30 singlet∆E (eV): 5.91Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.4442 94a -2.4129 1.02
86a -8.8760 95a -2.1304 72.05
86a -8.8760 97a -1.6802 2.43
87a -8.7074 96a -1.7537 5.49
87a -8.7074 97a -1.6802 1.7
88a -8.5022 96a -1.7537 10.3

31 singlet∆E (eV): 5.93Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.2659 98a -0.4839 1.27
90a -7.2659 100a -0.1782 6.27
90a -7.2659 101a 0.0771 2.4
91a -7.2426 98a -0.4839 52.95
91a -7.2426 100a -0.1782 20.29
91a -7.2426 101a 0.0771 1.87
91a -7.2426 102a 0.1179 6.98
91a -7.2426 103a 0.4109 1.22
91a -7.2426 105a 0.5604 1.19

32 singlet∆E (eV): 5.94Osc. strength : 6.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.8760 95a -2.1304 1.07
90a -7.2659 98a -0.4839 51.66
90a -7.2659 99a -0.2898 6.64
90a -7.2659 100a -0.1782 8
90a -7.2659 101a 0.0771 7.17
90a -7.2659 102a 0.1179 4.48
91a -7.2426 100a -0.1782 8.08
91a -7.2426 101a 0.0771 1.97
93a -6.9171 100a -0.1782 3.96

33 singlet∆E (eV): 6.01Osc. strength : 3.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4480 98a -0.4839 27.7
89a -7.4480 99a -0.2898 1.22
89a -7.4480 102a 0.1179 1.5
90a -7.2659 98a -0.4839 1.36
92a -7.1993 98a -0.4839 1.46
92a -7.1993 99a -0.2898 2.83
92a -7.1993 100a -0.1782 19.37
92a -7.1993 101a 0.0771 2.94
93a -6.9171 99a -0.2898 3.91
93a -6.9171 100a -0.1782 27.79

34 singlet∆E (eV): 6.05Osc. strength : 2.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4480 98a -0.4839 12.74
90a -7.2659 98a -0.4839 1.25
92a -7.1993 99a -0.2898 1.4
92a -7.1993 100a -0.1782 12.12
93a -6.9171 98a -0.4839 3.44
93a -6.9171 99a -0.2898 1.04
93a -6.9171 100a -0.1782 45.41
93a -6.9171 101a 0.0771 6.03
93a -6.9171 102a 0.1179 5.72
93a -6.9171 104a 0.4895 1.43

35 singlet∆E (eV): 6.08Osc. strength : 3.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5257 94a -2.4129 1.33
86a -8.8760 95a -2.1304 6.38
87a -8.7074 96a -1.7537 4.58
88a -8.5022 96a -1.7537 76.09
93a -6.9171 99a -0.2898 1.72

36 singlet∆E (eV): 6.12Osc. strength : 8.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5022 96a -1.7537 1.15
89a -7.4480 99a -0.2898 1.51
92a -7.1993 99a -0.2898 18.13
92a -7.1993 100a -0.1782 3.99
93a -6.9171 98a -0.4839 4.73
93a -6.9171 99a -0.2898 56.85
93a -6.9171 100a -0.1782 1.77

37 singlet∆E (eV): 6.14Osc. strength : 3.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5257 94a -2.4129 12.3
84a -9.5257 95a -2.1304 5.66
84a -9.5257 97a -1.6802 2.45
85a -9.4442 94a -2.4129 42.82
85a -9.4442 95a -2.1304 14.5
85a -9.4442 96a -1.7537 2.69
85a -9.4442 97a -1.6802 8.82
86a -8.8760 96a -1.7537 1.16
86a -8.8760 97a -1.6802 1.24
87a -8.7074 96a -1.7537 1.29

38 singlet∆E (eV): 6.18Osc. strength : 1.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5257 94a -2.4129 5.17
84a -9.5257 96a -1.7537 1.18
85a -9.4442 95a -2.1304 1.11
88a -8.5022 96a -1.7537 2.27
88a -8.5022 97a -1.6802 85.34

39 singlet∆E (eV): 6.19Osc. strength : 6.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5257 94a -2.4129 26.26
84a -9.5257 95a -2.1304 15.62
84a -9.5257 96a -1.7537 8.61
84a -9.5257 97a -1.6802 2.53
85a -9.4442 94a -2.4129 6.36
85a -9.4442 95a -2.1304 3.49
85a -9.4442 96a -1.7537 4.02
86a -8.8760 96a -1.7537 6.74
87a -8.7074 96a -1.7537 5.26
87a -8.7074 97a -1.6802 5.75

40 singlet∆E (eV): 6.23Osc. strength : 4.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.1993 98a -0.4839 7.54
92a -7.1993 99a -0.2898 50.79
93a -6.9171 98a -0.4839 4.1
93a -6.9171 99a -0.2898 5.67
93a -6.9171 101a 0.0771 1.82
93a -6.9171 102a 0.1179 19.4
93a -6.9171 103a 0.4109 1.78

41 singlet∆E (eV): 6.30Osc. strength : 6.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5257 94a -2.4129 5.29
84a -9.5257 95a -2.1304 3.19
85a -9.4442 94a -2.4129 1.52
86a -8.8760 95a -2.1304 1.55
86a -8.8760 97a -1.6802 2.08
87a -8.7074 96a -1.7537 58.37
87a -8.7074 97a -1.6802 17.82
90a -7.2659 98a -0.4839 1.18

42 singlet∆E (eV): 6.31Osc. strength : 6.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7074 96a -1.7537 1.13
89a -7.4480 98a -0.4839 2.7
89a -7.4480 99a -0.2898 1.34
92a -7.1993 99a -0.2898 8.11
92a -7.1993 100a -0.1782 3.05
92a -7.1993 102a 0.1179 1.09
93a -6.9171 98a -0.4839 2.26
93a -6.9171 99a -0.2898 9.53
93a -6.9171 101a 0.0771 15.98
93a -6.9171 102a 0.1179 44.72

43 singlet∆E (eV): 6.33Osc. strength : 1.36E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5257 94a -2.4129 3.19
85a -9.4442 94a -2.4129 1.28
85a -9.4442 95a -2.1304 1.1
86a -8.8760 95a -2.1304 2.57
86a -8.8760 96a -1.7537 8.31
86a -8.8760 97a -1.6802 1.15
87a -8.7074 95a -2.1304 1.75
87a -8.7074 96a -1.7537 13.01
87a -8.7074 97a -1.6802 45.94
88a -8.5022 97a -1.6802 1.25

44 singlet∆E (eV): 6.34Osc. strength : 6.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.8760 96a -1.7537 1.3
87a -8.7074 96a -1.7537 2.07
87a -8.7074 97a -1.6802 1.11
89a -7.4480 98a -0.4839 4.23
89a -7.4480 99a -0.2898 1.73
92a -7.1993 99a -0.2898 6.83
92a -7.1993 100a -0.1782 1.3
93a -6.9171 99a -0.2898 2.45
93a -6.9171 100a -0.1782 6.32
93a -6.9171 101a 0.0771 56.3

45 singlet∆E (eV): 6.39Osc. strength : 8.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.8760 96a -1.7537 10.48
87a -8.7074 97a -1.6802 8.37
90a -7.2659 98a -0.4839 20.77
90a -7.2659 99a -0.2898 31.93
90a -7.2659 100a -0.1782 1.59
90a -7.2659 101a 0.0771 6.38
90a -7.2659 102a 0.1179 1.58
91a -7.2426 98a -0.4839 2.46
91a -7.2426 99a -0.2898 6.95

46 singlet∆E (eV): 6.41Osc. strength : 7.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4480 98a -0.4839 2.83
89a -7.4480 100a -0.1782 1.23
90a -7.2659 98a -0.4839 3.87
90a -7.2659 99a -0.2898 3.1
91a -7.2426 98a -0.4839 23.98
91a -7.2426 99a -0.2898 22.36
91a -7.2426 100a -0.1782 22.88
91a -7.2426 101a 0.0771 1.15
91a -7.2426 102a 0.1179 2.7
91a -7.2426 105a 0.5604 1.18

47 singlet∆E (eV): 6.42Osc. strength : 7.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.8760 96a -1.7537 2.97
89a -7.4480 98a -0.4839 6.12
89a -7.4480 99a -0.2898 6.36
89a -7.4480 100a -0.1782 10.9
89a -7.4480 101a 0.0771 2.63
91a -7.2426 99a -0.2898 11.82
92a -7.1993 98a -0.4839 4.28
92a -7.1993 99a -0.2898 2.7
92a -7.1993 100a -0.1782 11.53
92a -7.1993 101a 0.0771 9.79

48 singlet∆E (eV): 6.43Osc. strength : 5.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5257 94a -2.4129 1.49
84a -9.5257 96a -1.7537 1.42
85a -9.4442 95a -2.1304 5.53
85a -9.4442 97a -1.6802 3
86a -8.8760 96a -1.7537 30.17
86a -8.8760 97a -1.6802 4.88
87a -8.7074 97a -1.6802 5.18
89a -7.4480 98a -0.4839 7.52
90a -7.2659 98a -0.4839 3.93
90a -7.2659 99a -0.2898 5.15

49 singlet∆E (eV): 6.44Osc. strength : 7.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.8760 96a -1.7537 7.99
90a -7.2659 99a -0.2898 9.17
90a -7.2659 100a -0.1782 2.02
91a -7.2426 98a -0.4839 11.03
91a -7.2426 99a -0.2898 42.27
91a -7.2426 100a -0.1782 10.15
91a -7.2426 102a 0.1179 2.22
91a -7.2426 105a 0.5604 1.81

50 singlet∆E (eV): 6.46Osc. strength : 3.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5257 96a -1.7537 1.16
85a -9.4442 95a -2.1304 1.5
86a -8.8760 96a -1.7537 3.89
86a -8.8760 97a -1.6802 1.8
89a -7.4480 98a -0.4839 28.16
89a -7.4480 99a -0.2898 7.33
89a -7.4480 100a -0.1782 1.52
89a -7.4480 101a 0.0771 3.23
89a -7.4480 104a 0.4895 1.18
90a -7.2659 99a -0.2898 3.14

51 singlet∆E (eV): 6.50Osc. strength : 1.23E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5257 95a -2.1304 15.53
84a -9.5257 97a -1.6802 3.21
85a -9.4442 94a -2.4129 2.19
85a -9.4442 95a -2.1304 3.96
85a -9.4442 96a -1.7537 8.66
85a -9.4442 97a -1.6802 8.82
86a -8.8760 95a -2.1304 1.82
86a -8.8760 96a -1.7537 2.19
86a -8.8760 97a -1.6802 30.4
89a -7.4480 99a -0.2898 2.33

52 singlet∆E (eV): 6.51Osc. strength : 6.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5257 95a -2.1304 3.42
84a -9.5257 97a -1.6802 1.05
85a -9.4442 95a -2.1304 1.01
85a -9.4442 96a -1.7537 2.53
85a -9.4442 97a -1.6802 3.1
86a -8.8760 96a -1.7537 1.28
89a -7.4480 99a -0.2898 7.95
90a -7.2659 98a -0.4839 8.7
90a -7.2659 99a -0.2898 18.16
90a -7.2659 100a -0.1782 26.85

53 singlet∆E (eV): 6.51Osc. strength : 7.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5257 95a -2.1304 7.88
84a -9.5257 96a -1.7537 35.4
85a -9.4442 95a -2.1304 13.69
85a -9.4442 96a -1.7537 1.27
85a -9.4442 97a -1.6802 20.18
86a -8.8760 96a -1.7537 10.02
86a -8.8760 97a -1.6802 3.64
89a -7.4480 99a -0.2898 1.06
90a -7.2659 99a -0.2898 1.05

54 singlet∆E (eV): 6.53Osc. strength : 6.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5257 95a -2.1304 10.47
84a -9.5257 96a -1.7537 4.51
84a -9.5257 97a -1.6802 5.53
85a -9.4442 96a -1.7537 11.99
85a -9.4442 97a -1.6802 4.95
86a -8.8760 95a -2.1304 1.18
86a -8.8760 97a -1.6802 24.94
89a -7.4480 99a -0.2898 10.03
90a -7.2659 100a -0.1782 5.44
91a -7.2426 100a -0.1782 1.54

55 singlet∆E (eV): 6.54Osc. strength : 9.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.4442 97a -1.6802 1.16
86a -8.8760 97a -1.6802 3.49
89a -7.4480 99a -0.2898 27.48
89a -7.4480 100a -0.1782 9.94
89a -7.4480 102a 0.1179 1.42
89a -7.4480 103a 0.4109 1.67
90a -7.2659 99a -0.2898 4.15
90a -7.2659 100a -0.1782 2.1
92a -7.1993 100a -0.1782 4.96
92a -7.1993 101a 0.0771 13.59

56 singlet∆E (eV): 6.55Osc. strength : 3.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5257 95a -2.1304 1.05
85a -9.4442 96a -1.7537 1.79
85a -9.4442 97a -1.6802 2.23
86a -8.8760 97a -1.6802 10.94
89a -7.4480 98a -0.4839 1.9
89a -7.4480 99a -0.2898 19.64
89a -7.4480 102a 0.1179 3.99
89a -7.4480 103a 0.4109 1.5
92a -7.1993 100a -0.1782 1.11
92a -7.1993 101a 0.0771 29.71

57 singlet∆E (eV): 6.62Osc. strength : 7.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.8760 96a -1.7537 1.51
86a -8.8760 97a -1.6802 1.42
90a -7.2659 99a -0.2898 3.86
90a -7.2659 100a -0.1782 28.8
90a -7.2659 101a 0.0771 38.5
90a -7.2659 102a 0.1179 4.87
90a -7.2659 103a 0.4109 3.4
90a -7.2659 105a 0.5604 1.01
90a -7.2659 106a 0.6264 2
91a -7.2426 100a -0.1782 1.35

58 singlet∆E (eV): 6.63Osc. strength : 2.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4480 100a -0.1782 15.77
89a -7.4480 101a 0.0771 2.54
90a -7.2659 103a 0.4109 1.04
91a -7.2426 100a -0.1782 4.36
91a -7.2426 101a 0.0771 10.98
91a -7.2426 102a 0.1179 5.56
91a -7.2426 103a 0.4109 6.04
91a -7.2426 107a 0.7254 2.84
92a -7.1993 101a 0.0771 4.19
92a -7.1993 104a 0.4895 1.92

59 singlet∆E (eV): 6.64Osc. strength : 8.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.8760 97a -1.6802 2.11
89a -7.4480 99a -0.2898 1.18
89a -7.4480 100a -0.1782 6.63
89a -7.4480 101a 0.0771 2.23
90a -7.2659 100a -0.1782 1.16
90a -7.2659 101a 0.0771 2.89
91a -7.2426 100a -0.1782 7.83
91a -7.2426 101a 0.0771 18.97
91a -7.2426 102a 0.1179 10.09
91a -7.2426 103a 0.4109 11.82

60 singlet∆E (eV): 6.68Osc. strength : 2.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5022 99a -0.2898 1.6
89a -7.4480 100a -0.1782 10.87
89a -7.4480 101a 0.0771 8.3
89a -7.4480 103a 0.4109 2.6
92a -7.1993 101a 0.0771 4.86
92a -7.1993 102a 0.1179 19.96
92a -7.1993 103a 0.4109 7.95
93a -6.9171 103a 0.4109 3.34
93a -6.9171 104a 0.4895 14.07
93a -6.9171 105a 0.5604 5.85

61 singlet∆E (eV): 6.71Osc. strength : 9.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5022 99a -0.2898 3.78
89a -7.4480 100a -0.1782 6.06
92a -7.1993 105a 0.5604 1.08
93a -6.9171 100a -0.1782 3.38
93a -6.9171 103a 0.4109 13.03
93a -6.9171 104a 0.4895 27.96
93a -6.9171 105a 0.5604 28.56
93a -6.9171 107a 0.7254 2.54
93a -6.9171 112a 1.0918 1.78
93a -6.9171 113a 1.2770 1.15

62 singlet∆E (eV): 6.72Osc. strength : 6.54E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5022 99a -0.2898 1.02
89a -7.4480 100a -0.1782 2.79
90a -7.2659 100a -0.1782 4
90a -7.2659 102a 0.1179 3.42
90a -7.2659 103a 0.4109 2.08
90a -7.2659 104a 0.4895 2.23
90a -7.2659 106a 0.6264 20.42
90a -7.2659 108a 0.7619 34.56
91a -7.2426 106a 0.6264 1.54
91a -7.2426 108a 0.7619 2.13

63 singlet∆E (eV): 6.73Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5022 99a -0.2898 1.48
89a -7.4480 100a -0.1782 8.24
89a -7.4480 101a 0.0771 1.49
89a -7.4480 107a 0.7254 3.78
90a -7.2659 106a 0.6264 7.59
90a -7.2659 108a 0.7619 11.54
91a -7.2426 107a 0.7254 7.97
92a -7.1993 102a 0.1179 8.95
92a -7.1993 103a 0.4109 1.44
92a -7.1993 107a 0.7254 4.69

64 singlet∆E (eV): 6.74Osc. strength : 3.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4480 100a -0.1782 1.1
90a -7.2659 107a 0.7254 3.31
91a -7.2426 99a -0.2898 1.01
91a -7.2426 100a -0.1782 3.13
91a -7.2426 101a 0.0771 1.38
91a -7.2426 102a 0.1179 9.71
91a -7.2426 107a 0.7254 62.38
91a -7.2426 113a 1.2770 1.2
92a -7.1993 102a 0.1179 1.57
92a -7.1993 107a 0.7254 2.64

65 singlet∆E (eV): 6.78Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4480 100a -0.1782 1.46
89a -7.4480 101a 0.0771 8.91
89a -7.4480 102a 0.1179 6.63
89a -7.4480 104a 0.4895 3.54
89a -7.4480 106a 0.6264 3.82
89a -7.4480 108a 0.7619 3.99
92a -7.1993 100a -0.1782 1.27
92a -7.1993 102a 0.1179 3.14
92a -7.1993 103a 0.4109 18.86
92a -7.1993 104a 0.4895 7.87

66 singlet∆E (eV): 6.81Osc. strength : 2.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5022 98a -0.4839 1.66
88a -8.5022 99a -0.2898 4.71
89a -7.4480 99a -0.2898 1.46
89a -7.4480 102a 0.1179 4
89a -7.4480 103a 0.4109 1.2
89a -7.4480 107a 0.7254 10.44
90a -7.2659 101a 0.0771 1.51
90a -7.2659 102a 0.1179 5.38
90a -7.2659 104a 0.4895 1.24
90a -7.2659 108a 0.7619 1.72

67 singlet∆E (eV): 6.83Osc. strength : 4.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4480 108a 0.7619 1.54
90a -7.2659 100a -0.1782 1.33
90a -7.2659 101a 0.0771 8.81
90a -7.2659 102a 0.1179 42.58
90a -7.2659 103a 0.4109 3.57
90a -7.2659 104a 0.4895 6.18
90a -7.2659 105a 0.5604 3.66
90a -7.2659 108a 0.7619 2.62
90a -7.2659 110a 0.8777 1.03
90a -7.2659 112a 1.0918 1.07

68 singlet∆E (eV): 6.83Osc. strength : 3.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4480 107a 0.7254 1.58
90a -7.2659 101a 0.0771 3.02
91a -7.2426 100a -0.1782 3.21
91a -7.2426 101a 0.0771 27.4
91a -7.2426 102a 0.1179 35.51
91a -7.2426 103a 0.4109 1.49
91a -7.2426 105a 0.5604 7.07
91a -7.2426 107a 0.7254 2.25
91a -7.2426 110a 0.8777 3.56
92a -7.1993 107a 0.7254 3.35

69 singlet∆E (eV): 6.85Osc. strength : 7.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5022 99a -0.2898 1.06
89a -7.4480 101a 0.0771 4.75
89a -7.4480 106a 0.6264 2.42
89a -7.4480 107a 0.7254 2.46
89a -7.4480 108a 0.7619 2.08
92a -7.1993 102a 0.1179 9.26
92a -7.1993 107a 0.7254 3.56
92a -7.1993 108a 0.7619 5.7
92a -7.1993 109a 0.8405 1.5
93a -6.9171 101a 0.0771 3.83

70 singlet∆E (eV): 6.87Osc. strength : 7.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5022 99a -0.2898 2.67
89a -7.4480 101a 0.0771 15.67
89a -7.4480 107a 0.7254 2.65
89a -7.4480 108a 0.7619 2.31
90a -7.2659 102a 0.1179 1.91
91a -7.2426 101a 0.0771 3.39
92a -7.1993 101a 0.0771 1.98
92a -7.1993 102a 0.1179 6.92
92a -7.1993 103a 0.4109 5.04
92a -7.1993 106a 0.6264 1.47

71 singlet∆E (eV): 6.89Osc. strength : 7.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5022 98a -0.4839 1.04
88a -8.5022 99a -0.2898 2.05
89a -7.4480 100a -0.1782 1.23
89a -7.4480 102a 0.1179 28.69
89a -7.4480 104a 0.4895 1.05
89a -7.4480 106a 0.6264 1.15
89a -7.4480 108a 0.7619 3.73
89a -7.4480 110a 0.8777 1.52
90a -7.2659 101a 0.0771 1.2
90a -7.2659 102a 0.1179 1.28

72 singlet∆E (eV): 6.91Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5022 98a -0.4839 2.35
88a -8.5022 99a -0.2898 8.43
89a -7.4480 101a 0.0771 3.64
89a -7.4480 102a 0.1179 8.9
91a -7.2426 101a 0.0771 1.17
92a -7.1993 101a 0.0771 2.02
92a -7.1993 104a 0.4895 1.26
92a -7.1993 106a 0.6264 2.74
93a -6.9171 103a 0.4109 1.61
93a -6.9171 104a 0.4895 4.48

73 singlet∆E (eV): 7.00Osc. strength : 8.16E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5257 96a -1.7537 21.24
84a -9.5257 97a -1.6802 2.98
85a -9.4442 96a -1.7537 50.21
85a -9.4442 97a -1.6802 23.81

74 singlet∆E (eV): 7.01Osc. strength : 7.04E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4480 100a -0.1782 4.75
89a -7.4480 108a 0.7619 3.06
90a -7.2659 104a 0.4895 1.51
91a -7.2426 105a 0.5604 1.17
92a -7.1993 102a 0.1179 1.14
92a -7.1993 104a 0.4895 37.21
92a -7.1993 105a 0.5604 13.15
92a -7.1993 106a 0.6264 4.62
92a -7.1993 108a 0.7619 6.37
92a -7.1993 109a 0.8405 1.1

75 singlet∆E (eV): 7.03Osc. strength : 7.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4480 101a 0.0771 4.45
90a -7.2659 100a -0.1782 1.15
90a -7.2659 101a 0.0771 2.69
90a -7.2659 102a 0.1179 1.54
90a -7.2659 104a 0.4895 5.84
90a -7.2659 110a 0.8777 1.14
91a -7.2426 101a 0.0771 7.64
91a -7.2426 103a 0.4109 19.06
91a -7.2426 104a 0.4895 4.83
91a -7.2426 105a 0.5604 22.62

76 singlet∆E (eV): 7.04Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4480 102a 0.1179 1.32
90a -7.2659 100a -0.1782 1.52
90a -7.2659 101a 0.0771 1.15
90a -7.2659 102a 0.1179 6.62
90a -7.2659 103a 0.4109 10.78
90a -7.2659 104a 0.4895 29.49
90a -7.2659 105a 0.5604 4.33
90a -7.2659 108a 0.7619 2.44
90a -7.2659 110a 0.8777 1.31
90a -7.2659 112a 1.0918 1.53

77 singlet∆E (eV): 7.07Osc. strength : 4.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4480 101a 0.0771 17.47
89a -7.4480 103a 0.4109 3.37
89a -7.4480 105a 0.5604 2.89
90a -7.2659 101a 0.0771 1.53
90a -7.2659 102a 0.1179 1.36
90a -7.2659 103a 0.4109 1.12
90a -7.2659 104a 0.4895 4.23
91a -7.2426 103a 0.4109 4.94
91a -7.2426 105a 0.5604 2.28
92a -7.1993 101a 0.0771 1.82

78 singlet∆E (eV): 7.09Osc. strength : 1.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5257 96a -1.7537 6.62
84a -9.5257 97a -1.6802 69.4
85a -9.4442 96a -1.7537 3.52
85a -9.4442 97a -1.6802 10.1
93a -6.9171 110a 0.8777 4.29

79 singlet∆E (eV): 7.09Osc. strength : 3.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5257 97a -1.6802 5.9
85a -9.4442 97a -1.6802 1.02
88a -8.5022 98a -0.4839 2.47
88a -8.5022 99a -0.2898 4.03
89a -7.4480 101a 0.0771 2.33
89a -7.4480 103a 0.4109 1.32
89a -7.4480 104a 0.4895 1.34
90a -7.2659 103a 0.4109 1.32
92a -7.1993 103a 0.4109 13.16
92a -7.1993 104a 0.4895 5.2

80 singlet∆E (eV): 7.11Osc. strength : 2.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4480 101a 0.0771 6.97
89a -7.4480 102a 0.1179 19.58
89a -7.4480 103a 0.4109 4.48
89a -7.4480 104a 0.4895 4.38
89a -7.4480 105a 0.5604 3.11
92a -7.1993 103a 0.4109 10.38
92a -7.1993 104a 0.4895 1.42
92a -7.1993 105a 0.5604 16.86
92a -7.1993 108a 0.7619 3.1
93a -6.9171 103a 0.4109 1.53

81 singlet∆E (eV): 7.12Osc. strength : 4.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.2659 104a 0.4895 1.46
91a -7.2426 100a -0.1782 1.29
91a -7.2426 101a 0.0771 5.39
91a -7.2426 102a 0.1179 3
91a -7.2426 103a 0.4109 18.62
91a -7.2426 104a 0.4895 22.4
91a -7.2426 105a 0.5604 9.37
91a -7.2426 106a 0.6264 3.3
91a -7.2426 107a 0.7254 1.14
91a -7.2426 109a 0.8405 4.31

82 singlet∆E (eV): 7.13Osc. strength : 6.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5022 99a -0.2898 1.9
89a -7.4480 101a 0.0771 1.74
90a -7.2659 103a 0.4109 1.13
91a -7.2426 101a 0.0771 1.28
91a -7.2426 103a 0.4109 5.14
91a -7.2426 104a 0.4895 5.83
91a -7.2426 105a 0.5604 1.91
92a -7.1993 103a 0.4109 5.84
92a -7.1993 104a 0.4895 1.4
92a -7.1993 105a 0.5604 2.77

83 singlet∆E (eV): 7.16Osc. strength : 1.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.2659 100a -0.1782 1.39
90a -7.2659 101a 0.0771 4.61
90a -7.2659 102a 0.1179 2.62
90a -7.2659 103a 0.4109 36.06
90a -7.2659 104a 0.4895 6.86
90a -7.2659 105a 0.5604 22.82
90a -7.2659 106a 0.6264 1.41
90a -7.2659 110a 0.8777 7.23
91a -7.2426 103a 0.4109 1.24
91a -7.2426 105a 0.5604 1.83

84 singlet∆E (eV): 7.18Osc. strength : 2.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4480 102a 0.1179 1.18
89a -7.4480 107a 0.7254 1.13
90a -7.2659 103a 0.4109 2.07
92a -7.1993 106a 0.6264 1.24
92a -7.1993 107a 0.7254 2.72
92a -7.1993 108a 0.7619 1.19
93a -6.9171 103a 0.4109 2.12
93a -6.9171 106a 0.6264 7.16
93a -6.9171 107a 0.7254 6.74
93a -6.9171 108a 0.7619 16.04

85 singlet∆E (eV): 7.20Osc. strength : 1.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5022 98a -0.4839 1.23
89a -7.4480 102a 0.1179 1.09
89a -7.4480 107a 0.7254 1.14
92a -7.1993 105a 0.5604 1.48
92a -7.1993 107a 0.7254 4.36
93a -6.9171 106a 0.6264 10.79
93a -6.9171 107a 0.7254 10.64
93a -6.9171 108a 0.7619 38.87
93a -6.9171 109a 0.8405 8.2
93a -6.9171 110a 0.8777 1.79

86 singlet∆E (eV): 7.23Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4480 102a 0.1179 1.92
89a -7.4480 104a 0.4895 8.71
89a -7.4480 105a 0.5604 2.98
89a -7.4480 106a 0.6264 3.63
89a -7.4480 107a 0.7254 1.41
91a -7.2426 105a 0.5604 1.72
91a -7.2426 106a 0.6264 2.17
91a -7.2426 108a 0.7619 1.26
91a -7.2426 109a 0.8405 1.08
92a -7.1993 104a 0.4895 3.45

87 singlet∆E (eV): 7.24Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7074 98a -0.4839 1.1
89a -7.4480 103a 0.4109 3.98
89a -7.4480 104a 0.4895 5.4
89a -7.4480 105a 0.5604 10.72
89a -7.4480 110a 0.8777 1.5
89a -7.4480 111a 1.0231 1.06
90a -7.2659 109a 0.8405 1.22
91a -7.2426 106a 0.6264 2.53
92a -7.1993 106a 0.6264 7.69
92a -7.1993 108a 0.7619 3.89

88 singlet∆E (eV): 7.25Osc. strength : 4.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5022 98a -0.4839 11.43
88a -8.5022 99a -0.2898 2.44
88a -8.5022 102a 0.1179 1.1
91a -7.2426 102a 0.1179 3.48
91a -7.2426 103a 0.4109 1.17
91a -7.2426 104a 0.4895 2.54
91a -7.2426 105a 0.5604 6.4
91a -7.2426 106a 0.6264 12.58
91a -7.2426 108a 0.7619 3.49
91a -7.2426 109a 0.8405 2.07

89 singlet∆E (eV): 7.25Osc. strength : 2.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5022 98a -0.4839 5.38
88a -8.5022 99a -0.2898 1.66
89a -7.4480 103a 0.4109 1.19
89a -7.4480 104a 0.4895 1.43
89a -7.4480 105a 0.5604 2.36
91a -7.2426 102a 0.1179 3.95
91a -7.2426 103a 0.4109 3.46
91a -7.2426 104a 0.4895 5.72
91a -7.2426 105a 0.5604 6.73
91a -7.2426 106a 0.6264 10.56

90 singlet∆E (eV): 7.25Osc. strength : 8.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5022 98a -0.4839 46.69
88a -8.5022 99a -0.2898 6.13
88a -8.5022 102a 0.1179 4.95
89a -7.4480 102a 0.1179 1.18
93a -6.9171 104a 0.4895 1.62
93a -6.9171 108a 0.7619 6.74
93a -6.9171 109a 0.8405 1.84
93a -6.9171 111a 1.0231 8.35
93a -6.9171 112a 1.0918 7.29

91 singlet∆E (eV): 7.28Osc. strength : 6.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5022 98a -0.4839 2.05
89a -7.4480 102a 0.1179 2.89
89a -7.4480 103a 0.4109 18.82
89a -7.4480 104a 0.4895 1.19
89a -7.4480 105a 0.5604 1.08
89a -7.4480 109a 0.8405 3.75
90a -7.2659 102a 0.1179 2.17
90a -7.2659 103a 0.4109 6.9
90a -7.2659 104a 0.4895 3.27
90a -7.2659 105a 0.5604 5.5

92 singlet∆E (eV): 7.28Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4480 103a 0.4109 3.12
89a -7.4480 105a 0.5604 2.23
90a -7.2659 104a 0.4895 3.92
90a -7.2659 109a 0.8405 3.45
91a -7.2426 103a 0.4109 8.42
91a -7.2426 104a 0.4895 25.66
91a -7.2426 105a 0.5604 7.04
91a -7.2426 106a 0.6264 11.55
91a -7.2426 108a 0.7619 4.68
91a -7.2426 109a 0.8405 7.37

93 singlet∆E (eV): 7.30Osc. strength : 3.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5022 98a -0.4839 1.18
89a -7.4480 102a 0.1179 1.61
89a -7.4480 103a 0.4109 7.42
89a -7.4480 109a 0.8405 2.31
90a -7.2659 102a 0.1179 4.2
90a -7.2659 103a 0.4109 15.13
90a -7.2659 104a 0.4895 9.42
90a -7.2659 105a 0.5604 27.47
90a -7.2659 109a 0.8405 1.27
90a -7.2659 110a 0.8777 1.36

94 singlet∆E (eV): 7.31Osc. strength : 2.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5022 99a -0.2898 1.31
89a -7.4480 103a 0.4109 12.32
89a -7.4480 109a 0.8405 2.29
90a -7.2659 105a 0.5604 2
92a -7.1993 104a 0.4895 2.23
92a -7.1993 105a 0.5604 2.9
92a -7.1993 106a 0.6264 15.26
92a -7.1993 107a 0.7254 3.15
92a -7.1993 108a 0.7619 3.51
92a -7.1993 109a 0.8405 4.1

95 singlet∆E (eV): 7.31Osc. strength : 1.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4480 103a 0.4109 18.07
89a -7.4480 104a 0.4895 3.62
89a -7.4480 105a 0.5604 1.95
89a -7.4480 107a 0.7254 1.17
89a -7.4480 109a 0.8405 1.7
90a -7.2659 105a 0.5604 2.43
90a -7.2659 109a 0.8405 13.69
91a -7.2426 109a 0.8405 2.12
92a -7.1993 104a 0.4895 6.81
92a -7.1993 106a 0.6264 1.71

96 singlet∆E (eV): 7.33Osc. strength : 8.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4480 104a 0.4895 16.43
89a -7.4480 109a 0.8405 1.93
90a -7.2659 105a 0.5604 3.76
90a -7.2659 109a 0.8405 41.8
90a -7.2659 110a 0.8777 1.83
90a -7.2659 117a 1.5443 2.05
91a -7.2426 109a 0.8405 3.46
92a -7.1993 104a 0.4895 2.61
92a -7.1993 107a 0.7254 1.4
92a -7.1993 111a 1.0231 1.62

97 singlet∆E (eV): 7.37Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4480 104a 0.4895 20.17
89a -7.4480 105a 0.5604 28.82
89a -7.4480 110a 0.8777 1.77
90a -7.2659 109a 0.8405 7.37
91a -7.2426 106a 0.6264 1.21
92a -7.1993 102a 0.1179 2.78
92a -7.1993 103a 0.4109 3.49
92a -7.1993 109a 0.8405 4.05
92a -7.1993 110a 0.8777 13.14
92a -7.1993 112a 1.0918 1.87

98 singlet∆E (eV): 7.38Osc. strength : 3.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.8760 100a -0.1782 1.75
86a -8.8760 101a 0.0771 1.22
87a -8.7074 98a -0.4839 82.23
88a -8.5022 100a -0.1782 1.15
88a -8.5022 102a 0.1179 1.86

99 singlet∆E (eV): 7.42Osc. strength : 1.06E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.0910 94a -2.4129 1.95
82a -10.7310 94a -2.4129 1.13
82a -10.7310 95a -2.1304 3.22
83a -10.5775 94a -2.4129 75.84
83a -10.5775 95a -2.1304 1.15
90a -7.2659 106a 0.6264 1.82
90a -7.2659 108a 0.7619 1.11

100 singlet∆E (eV): 7.44Osc. strength : 4.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4480 106a 0.6264 1.59
90a -7.2659 104a 0.4895 1.02
90a -7.2659 108a 0.7619 1.76
90a -7.2659 109a 0.8405 2.38
91a -7.2426 102a 0.1179 1.63
91a -7.2426 104a 0.4895 16.69
91a -7.2426 106a 0.6264 10.13
91a -7.2426 109a 0.8405 32.41
91a -7.2426 110a 0.8777 8.57
91a -7.2426 117a 1.5443 3.84

101 singlet∆E (eV): 7.45Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5775 94a -2.4129 2.97
90a -7.2659 103a 0.4109 2.93
90a -7.2659 106a 0.6264 48.72
90a -7.2659 108a 0.7619 21.9
90a -7.2659 111a 1.0231 2.36
90a -7.2659 114a 1.3552 1.69
90a -7.2659 115a 1.4078 1.43
91a -7.2426 104a 0.4895 1.04
91a -7.2426 108a 0.7619 1.87
91a -7.2426 109a 0.8405 2.41

102 singlet∆E (eV): 7.45Osc. strength : 9.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.8760 98a -0.4839 1.75
89a -7.4480 105a 0.5604 2.64
89a -7.4480 106a 0.6264 12.12
89a -7.4480 108a 0.7619 5.87
89a -7.4480 109a 0.8405 5.87
90a -7.2659 109a 0.8405 1.27
91a -7.2426 104a 0.4895 1.17
91a -7.2426 109a 0.8405 3.08
92a -7.1993 106a 0.6264 7.22
92a -7.1993 108a 0.7619 5.42

103 singlet∆E (eV): 7.49Osc. strength : 3.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7074 99a -0.2898 2.46
89a -7.4480 104a 0.4895 2.88
89a -7.4480 105a 0.5604 15.18
89a -7.4480 107a 0.7254 1.57
89a -7.4480 108a 0.7619 1.15
89a -7.4480 109a 0.8405 8.79
91a -7.2426 109a 0.8405 1.38
92a -7.1993 104a 0.4895 2.17
92a -7.1993 106a 0.6264 1.53
92a -7.1993 107a 0.7254 3.44

104 singlet∆E (eV): 7.50Osc. strength : 6.73E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.8760 98a -0.4839 66.13
87a -8.7074 100a -0.1782 5.35
87a -8.7074 101a 0.0771 2.12
88a -8.5022 100a -0.1782 9.13
88a -8.5022 102a 0.1179 3.19
89a -7.4480 103a 0.4109 1.72
89a -7.4480 104a 0.4895 1.07

105 singlet∆E (eV): 7.51Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4480 104a 0.4895 2.37
89a -7.4480 106a 0.6264 12.51
92a -7.1993 108a 0.7619 1.05
92a -7.1993 110a 0.8777 5.26
92a -7.1993 111a 1.0231 13.81
93a -6.9171 112a 1.0918 3.3
93a -6.9171 113a 1.2770 6.68
93a -6.9171 114a 1.3552 35.16
93a -6.9171 115a 1.4078 1.4
93a -6.9171 116a 1.4911 3.2

106 singlet∆E (eV): 7.56Osc. strength : 2.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7310 94a -2.4129 9.37
83a -10.5775 95a -2.1304 5.74
86a -8.8760 99a -0.2898 2.66
87a -8.7074 99a -0.2898 9.09
88a -8.5022 99a -0.2898 4.21
89a -7.4480 106a 0.6264 5.3
89a -7.4480 108a 0.7619 1.26
89a -7.4480 109a 0.8405 2.82
92a -7.1993 111a 1.0231 2.77
92a -7.1993 112a 1.0918 1.32

107 singlet∆E (eV): 7.56Osc. strength : 9.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7310 94a -2.4129 46.8
83a -10.5775 95a -2.1304 16.28
86a -8.8760 99a -0.2898 1.14
87a -8.7074 99a -0.2898 6.44
88a -8.5022 99a -0.2898 1.26
89a -7.4480 109a 0.8405 2.54
90a -7.2659 105a 0.5604 1.18
90a -7.2659 107a 0.7254 2.61
90a -7.2659 110a 0.8777 2.91
92a -7.1993 112a 1.0918 1.22

108 singlet∆E (eV): 7.57Osc. strength : 3.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7310 94a -2.4129 4.25
83a -10.5775 95a -2.1304 1.38
87a -8.7074 99a -0.2898 2.32
90a -7.2659 104a 0.4895 1.14
90a -7.2659 105a 0.5604 8.28
90a -7.2659 107a 0.7254 24.3
90a -7.2659 109a 0.8405 2.84
90a -7.2659 110a 0.8777 29.6
90a -7.2659 111a 1.0231 1.01
90a -7.2659 112a 1.0918 2.4

109 singlet∆E (eV): 7.58Osc. strength : 4.46E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5775 95a -2.1304 3.81
86a -8.8760 99a -0.2898 5.84
87a -8.7074 99a -0.2898 43.65
88a -8.5022 99a -0.2898 3.59
92a -7.1993 110a 0.8777 1.28
93a -6.9171 113a 1.2770 9.59
93a -6.9171 115a 1.4078 8.36
93a -6.9171 116a 1.4911 4.73
93a -6.9171 117a 1.5443 3.53
93a -6.9171 118a 1.6473 3.72

110 singlet∆E (eV): 7.60Osc. strength : 5.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5775 95a -2.1304 2.33
86a -8.8760 99a -0.2898 1.29
89a -7.4480 105a 0.5604 2.24
89a -7.4480 106a 0.6264 4.77
89a -7.4480 107a 0.7254 3.36
89a -7.4480 109a 0.8405 19.89
91a -7.2426 105a 0.5604 1.41
91a -7.2426 106a 0.6264 2.26
91a -7.2426 109a 0.8405 2.56
91a -7.2426 110a 0.8777 9.82

111 singlet∆E (eV): 7.61Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4480 105a 0.5604 1.04
89a -7.4480 107a 0.7254 1.83
89a -7.4480 109a 0.8405 7.82
90a -7.2659 110a 0.8777 3.27
91a -7.2426 103a 0.4109 1.31
91a -7.2426 105a 0.5604 7.22
91a -7.2426 106a 0.6264 3.14
91a -7.2426 107a 0.7254 1.56
91a -7.2426 109a 0.8405 8.91
91a -7.2426 110a 0.8777 39.31

112 singlet∆E (eV): 7.62Osc. strength : 9.41E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.2659 108a 0.7619 3.93
91a -7.2426 106a 0.6264 13.94
91a -7.2426 108a 0.7619 63.3
91a -7.2426 109a 0.8405 7.56
91a -7.2426 112a 1.0918 2.89
92a -7.1993 108a 0.7619 1.28

113 singlet∆E (eV): 7.62Osc. strength : 5.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5775 95a -2.1304 4.99
87a -8.7074 99a -0.2898 1.4
89a -7.4480 103a 0.4109 1.43
89a -7.4480 104a 0.4895 4.78
89a -7.4480 106a 0.6264 11.21
89a -7.4480 107a 0.7254 2.81
89a -7.4480 108a 0.7619 9.73
89a -7.4480 109a 0.8405 2.57
91a -7.2426 111a 1.0231 1.61
92a -7.1993 107a 0.7254 1.62

114 singlet∆E (eV): 7.64Osc. strength : 4.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5022 100a -0.1782 1.26
89a -7.4480 107a 0.7254 2.49
89a -7.4480 109a 0.8405 1.11
90a -7.2659 103a 0.4109 1.16
90a -7.2659 105a 0.5604 5.37
90a -7.2659 107a 0.7254 41.78
90a -7.2659 110a 0.8777 20.61
90a -7.2659 111a 1.0231 2.99
90a -7.2659 113a 1.2770 1.16
91a -7.2426 107a 0.7254 3.01

115 singlet∆E (eV): 7.65Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5775 95a -2.1304 1.08
86a -8.8760 98a -0.4839 4.81
87a -8.7074 98a -0.4839 1.19
87a -8.7074 100a -0.1782 1.11
88a -8.5022 98a -0.4839 1.24
88a -8.5022 100a -0.1782 44.76
88a -8.5022 101a 0.0771 2.92
88a -8.5022 105a 0.5604 1.39
89a -7.4480 106a 0.6264 5.1
89a -7.4480 107a 0.7254 1.29

116 singlet∆E (eV): 7.65Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5775 95a -2.1304 4.52
86a -8.8760 98a -0.4839 3.08
88a -8.5022 100a -0.1782 23.23
88a -8.5022 101a 0.0771 1.09
89a -7.4480 106a 0.6264 9.26
89a -7.4480 108a 0.7619 6.61
90a -7.2659 107a 0.7254 3.87
90a -7.2659 110a 0.8777 1.41
92a -7.1993 106a 0.6264 1.5
92a -7.1993 108a 0.7619 6.61

117 singlet∆E (eV): 7.66Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5022 100a -0.1782 2.62
89a -7.4480 107a 0.7254 1.19
89a -7.4480 108a 0.7619 1.92
89a -7.4480 109a 0.8405 3.85
89a -7.4480 110a 0.8777 2.28
90a -7.2659 111a 1.0231 3.93
91a -7.2426 106a 0.6264 9.24
91a -7.2426 108a 0.7619 1.89
91a -7.2426 110a 0.8777 3.98
91a -7.2426 111a 1.0231 37.05

118 singlet∆E (eV): 7.66Osc. strength : 5.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4480 105a 0.5604 2.86
89a -7.4480 106a 0.6264 2.07
89a -7.4480 107a 0.7254 33.66
89a -7.4480 108a 0.7619 4.63
89a -7.4480 109a 0.8405 2.74
89a -7.4480 110a 0.8777 2.9
90a -7.2659 107a 0.7254 2.93
90a -7.2659 110a 0.8777 2.58
91a -7.2426 106a 0.6264 1.4
91a -7.2426 111a 1.0231 7.07

119 singlet∆E (eV): 7.67Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7310 94a -2.4129 11.68
83a -10.5775 95a -2.1304 28.44
86a -8.8760 99a -0.2898 1.38
87a -8.7074 99a -0.2898 2.07
87a -8.7074 100a -0.1782 2.44
89a -7.4480 107a 0.7254 2.68
89a -7.4480 108a 0.7619 3.24
89a -7.4480 110a 0.8777 1.03
90a -7.2659 106a 0.6264 1.46
90a -7.2659 107a 0.7254 5.82

120 singlet∆E (eV): 7.69Osc. strength : 8.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.8760 99a -0.2898 5.57
87a -8.7074 99a -0.2898 1.53
89a -7.4480 106a 0.6264 2.51
89a -7.4480 107a 0.7254 1.32
89a -7.4480 108a 0.7619 8.33
89a -7.4480 110a 0.8777 2.08
90a -7.2659 106a 0.6264 1.38
90a -7.2659 107a 0.7254 3.19
90a -7.2659 108a 0.7619 1.82
90a -7.2659 110a 0.8777 1.89

121 singlet∆E (eV): 7.69Osc. strength : 3.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7310 94a -2.4129 9.18
83a -10.5775 95a -2.1304 13.6
86a -8.8760 99a -0.2898 19.36
87a -8.7074 99a -0.2898 2.68
89a -7.4480 109a 0.8405 3.03
89a -7.4480 110a 0.8777 3.4
90a -7.2659 107a 0.7254 3.28
90a -7.2659 111a 1.0231 14.02
90a -7.2659 114a 1.3552 2.09
92a -7.1993 110a 0.8777 1.07

122 singlet∆E (eV): 7.70Osc. strength : 2.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.8760 98a -0.4839 1.05
86a -8.8760 99a -0.2898 34.1
87a -8.7074 99a -0.2898 7.8
87a -8.7074 100a -0.1782 3.13
89a -7.4480 107a 0.7254 1.15
89a -7.4480 108a 0.7619 2.41
89a -7.4480 110a 0.8777 2.83
90a -7.2659 111a 1.0231 2.77
92a -7.1993 113a 1.2770 1.28
93a -6.9171 113a 1.2770 1.99

123 singlet∆E (eV): 7.72Osc. strength : 5.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7310 94a -2.4129 2.36
82a -10.7310 96a -1.7537 1.48
83a -10.5775 95a -2.1304 1.77
86a -8.8760 99a -0.2898 1.36
87a -8.7074 99a -0.2898 1.02
89a -7.4480 104a 0.4895 2.53
89a -7.4480 107a 0.7254 1.37
89a -7.4480 108a 0.7619 9.72
89a -7.4480 112a 1.0918 3.62
92a -7.1993 108a 0.7619 2.01

124 singlet∆E (eV): 7.73Osc. strength : 2.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5775 96a -1.7537 1.42
83a -10.5775 97a -1.6802 1.75
86a -8.8760 99a -0.2898 2.24
89a -7.4480 104a 0.4895 1.58
89a -7.4480 110a 0.8777 3.11
89a -7.4480 111a 1.0231 9.23
90a -7.2659 111a 1.0231 1.2
92a -7.1993 112a 1.0918 6.42
92a -7.1993 114a 1.3552 2.69
93a -6.9171 114a 1.3552 1.21

125 singlet∆E (eV): 7.74Osc. strength : 3.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7310 95a -2.1304 6.71
83a -10.5775 96a -1.7537 2.4
87a -8.7074 100a -0.1782 1.49
89a -7.4480 104a 0.4895 1.17
89a -7.4480 108a 0.7619 3.12
89a -7.4480 109a 0.8405 1.49
89a -7.4480 110a 0.8777 19.99
89a -7.4480 111a 1.0231 5.33
90a -7.2659 104a 0.4895 1.84
90a -7.2659 112a 1.0918 15.17

126 singlet∆E (eV): 7.75Osc. strength : 2.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7310 95a -2.1304 2.26
83a -10.5775 96a -1.7537 1.13
87a -8.7074 100a -0.1782 1.15
89a -7.4480 109a 0.8405 1
89a -7.4480 110a 0.8777 27.91
90a -7.2659 104a 0.4895 2.84
90a -7.2659 110a 0.8777 2.03
90a -7.2659 111a 1.0231 12.48
90a -7.2659 112a 1.0918 21.11
90a -7.2659 114a 1.3552 2.58

127 singlet∆E (eV): 7.76Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.0910 94a -2.4129 1.93
82a -10.7310 95a -2.1304 11.1
83a -10.5775 96a -1.7537 1.85
86a -8.8760 99a -0.2898 1.76
89a -7.4480 106a 0.6264 1.31
89a -7.4480 107a 0.7254 1.2
89a -7.4480 108a 0.7619 1.24
89a -7.4480 109a 0.8405 1.59
89a -7.4480 111a 1.0231 10.66
90a -7.2659 111a 1.0231 2.97

128 singlet∆E (eV): 7.79Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.0910 94a -2.4129 4.68
82a -10.7310 95a -2.1304 17.18
86a -8.8760 98a -0.4839 1.65
86a -8.8760 99a -0.2898 1.83
86a -8.8760 100a -0.1782 1.01
87a -8.7074 100a -0.1782 30.41
87a -8.7074 101a 0.0771 1.26
88a -8.5022 102a 0.1179 2.56
89a -7.4480 107a 0.7254 1.04
89a -7.4480 110a 0.8777 2.19

129 singlet∆E (eV): 7.79Osc. strength : 3.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7310 95a -2.1304 22.98
86a -8.8760 98a -0.4839 1.86
86a -8.8760 100a -0.1782 2.35
87a -8.7074 99a -0.2898 2.41
87a -8.7074 100a -0.1782 32.03
89a -7.4480 111a 1.0231 6.96
90a -7.2659 112a 1.0918 1
92a -7.1993 114a 1.3552 3.43
93a -6.9171 117a 1.5443 2.82

130 singlet∆E (eV): 7.81Osc. strength : 5.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -11.7112 94a -2.4129 1.23
81a -11.0910 94a -2.4129 69.14
83a -10.5775 94a -2.4129 2.37
83a -10.5775 95a -2.1304 1.6
83a -10.5775 96a -1.7537 1.94
86a -8.8760 99a -0.2898 1.25
88a -8.5022 101a 0.0771 1.19
88a -8.5022 102a 0.1179 1.15
93a -6.9171 117a 1.5443 2.75
93a -6.9171 119a 1.7363 2.59

131 singlet∆E (eV): 7.82Osc. strength : 1.89E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.0910 94a -2.4129 8.81
82a -10.7310 95a -2.1304 5.74
86a -8.8760 99a -0.2898 1.84
87a -8.7074 99a -0.2898 1.03
87a -8.7074 100a -0.1782 1.1
88a -8.5022 99a -0.2898 2.6
88a -8.5022 100a -0.1782 2.15
88a -8.5022 101a 0.0771 5.25
91a -7.2426 110a 0.8777 1.73
91a -7.2426 113a 1.2770 7.68

132 singlet∆E (eV): 7.84Osc. strength : 8.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4480 107a 0.7254 1.62
89a -7.4480 110a 0.8777 3.47
89a -7.4480 111a 1.0231 2
91a -7.2426 109a 0.8405 1.38
91a -7.2426 110a 0.8777 1.37
91a -7.2426 112a 1.0918 2.8
91a -7.2426 113a 1.2770 12.67
91a -7.2426 115a 1.4078 4.14
91a -7.2426 118a 1.6473 1.01
92a -7.1993 111a 1.0231 1.29

133 singlet∆E (eV): 7.84Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5022 101a 0.0771 1.39
90a -7.2659 112a 1.0918 3.14
91a -7.2426 108a 0.7619 5.24
91a -7.2426 110a 0.8777 1.16
91a -7.2426 111a 1.0231 2.32
91a -7.2426 112a 1.0918 49.82
91a -7.2426 113a 1.2770 3.52
91a -7.2426 115a 1.4078 2.81
91a -7.2426 116a 1.4911 2.09
92a -7.1993 113a 1.2770 7.27

134 singlet∆E (eV): 7.85Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5022 99a -0.2898 1.02
88a -8.5022 101a 0.0771 5.16
90a -7.2659 112a 1.0918 1.32
91a -7.2426 109a 0.8405 2.01
91a -7.2426 112a 1.0918 17.07
91a -7.2426 113a 1.2770 15.83
91a -7.2426 115a 1.4078 3.26
91a -7.2426 118a 1.6473 2.91
93a -6.9171 113a 1.2770 1.14
93a -6.9171 115a 1.4078 2.89

135 singlet∆E (eV): 7.85Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7310 95a -2.1304 2.24
82a -10.7310 96a -1.7537 1.02
88a -8.5022 102a 0.1179 4.57
89a -7.4480 110a 0.8777 1.36
90a -7.2659 113a 1.2770 1.09
91a -7.2426 112a 1.0918 3.75
91a -7.2426 113a 1.2770 7.92
91a -7.2426 115a 1.4078 1.56
91a -7.2426 118a 1.6473 1.16
92a -7.1993 113a 1.2770 17.52

136 singlet∆E (eV): 7.86Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.8760 98a -0.4839 1.22
86a -8.8760 100a -0.1782 1.48
87a -8.7074 102a 0.1179 1.28
88a -8.5022 98a -0.4839 5.76
88a -8.5022 100a -0.1782 1.32
88a -8.5022 101a 0.0771 12.76
88a -8.5022 102a 0.1179 38.95
88a -8.5022 103a 0.4109 5.24
88a -8.5022 106a 0.6264 1.34
91a -7.2426 113a 1.2770 1.12

137 singlet∆E (eV): 7.88Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.8760 98a -0.4839 2.1
86a -8.8760 99a -0.2898 2.6
86a -8.8760 100a -0.1782 1.22
86a -8.8760 101a 0.0771 1.71
88a -8.5022 101a 0.0771 33.42
88a -8.5022 102a 0.1179 23.39
89a -7.4480 108a 0.7619 1.15
89a -7.4480 111a 1.0231 1.26
93a -6.9171 118a 1.6473 2.16
93a -6.9171 119a 1.7363 10.47

138 singlet∆E (eV): 7.89Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7310 95a -2.1304 1.39
82a -10.7310 96a -1.7537 1.87
83a -10.5775 96a -1.7537 2.42
89a -7.4480 108a 0.7619 1.15
89a -7.4480 111a 1.0231 32.4
89a -7.4480 112a 1.0918 11.39
92a -7.1993 112a 1.0918 6.95
92a -7.1993 113a 1.2770 1.56
92a -7.1993 114a 1.3552 15.08
92a -7.1993 116a 1.4911 6.1

139 singlet∆E (eV): 7.92Osc. strength : 2.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7310 96a -1.7537 1.3
83a -10.5775 97a -1.6802 1.29
89a -7.4480 112a 1.0918 1.44
90a -7.2659 107a 0.7254 1.53
90a -7.2659 108a 0.7619 1.8
90a -7.2659 109a 0.8405 3.28
90a -7.2659 111a 1.0231 3.59
90a -7.2659 113a 1.2770 28.95
90a -7.2659 115a 1.4078 4.57
90a -7.2659 116a 1.4911 15.62

140 singlet∆E (eV): 7.93Osc. strength : 7.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7310 96a -1.7537 3.65
83a -10.5775 97a -1.6802 7.86
86a -8.8760 100a -0.1782 1.13
89a -7.4480 109a 0.8405 1.46
90a -7.2659 109a 0.8405 1.03
90a -7.2659 113a 1.2770 2.36
90a -7.2659 116a 1.4911 1.69
91a -7.2426 109a 0.8405 1.22
91a -7.2426 111a 1.0231 3.57
91a -7.2426 114a 1.3552 1.66

141 singlet∆E (eV): 7.93Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7310 96a -1.7537 2.71
83a -10.5775 97a -1.6802 6.69
90a -7.2659 117a 1.5443 3.72
91a -7.2426 108a 0.7619 1.4
91a -7.2426 109a 0.8405 2.28
91a -7.2426 111a 1.0231 6.35
91a -7.2426 114a 1.3552 2.09
91a -7.2426 117a 1.5443 34.05
91a -7.2426 118a 1.6473 4.3
91a -7.2426 120a 1.7703 2.26

142 singlet∆E (eV): 7.94Osc. strength : 9.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5775 97a -1.6802 1.15
86a -8.8760 100a -0.1782 48.99
87a -8.7074 100a -0.1782 3.88
87a -8.7074 102a 0.1179 6.02
87a -8.7074 104a 0.4895 1.41
88a -8.5022 101a 0.0771 6.41
88a -8.5022 104a 0.4895 2.21
89a -7.4480 108a 0.7619 1.14
89a -7.4480 112a 1.0918 3.9
92a -7.1993 114a 1.3552 1.38

143 singlet∆E (eV): 7.96Osc. strength : 2.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7310 96a -1.7537 1.05
83a -10.5775 96a -1.7537 1.62
86a -8.8760 100a -0.1782 2.64
89a -7.4480 111a 1.0231 1.21
89a -7.4480 112a 1.0918 52.64
89a -7.4480 114a 1.3552 2.83
89a -7.4480 115a 1.4078 2.23
90a -7.2659 113a 1.2770 1.21
92a -7.1993 114a 1.3552 3.7
92a -7.1993 116a 1.4911 5.39

144 singlet∆E (eV): 7.97Osc. strength : 2.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7310 96a -1.7537 1.07
83a -10.5775 97a -1.6802 2.08
86a -8.8760 100a -0.1782 7.29
87a -8.7074 100a -0.1782 1.51
87a -8.7074 101a 0.0771 2.62
89a -7.4480 108a 0.7619 2.91
89a -7.4480 111a 1.0231 2.03
90a -7.2659 111a 1.0231 1.54
90a -7.2659 112a 1.0918 1.64
90a -7.2659 114a 1.3552 2.72

145 singlet∆E (eV): 7.98Osc. strength : 2.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7310 95a -2.1304 1.05
82a -10.7310 96a -1.7537 1.21
83a -10.5775 96a -1.7537 2.48
89a -7.4480 113a 1.2770 2.81
89a -7.4480 114a 1.3552 1.41
89a -7.4480 115a 1.4078 1.17
90a -7.2659 111a 1.0231 11.24
90a -7.2659 112a 1.0918 15
90a -7.2659 114a 1.3552 15.01
90a -7.2659 115a 1.4078 11.61

146 singlet∆E (eV): 7.99Osc. strength : 1.92E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.0910 95a -2.1304 1.56
82a -10.7310 95a -2.1304 4.89
82a -10.7310 96a -1.7537 2.46
83a -10.5775 96a -1.7537 16.77
89a -7.4480 113a 1.2770 1.7
89a -7.4480 114a 1.3552 5.19
89a -7.4480 116a 1.4911 1.5
89a -7.4480 117a 1.5443 1.17
90a -7.2659 111a 1.0231 1.49
90a -7.2659 112a 1.0918 3.64

147 singlet∆E (eV): 8.00Osc. strength : 3.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.0910 95a -2.1304 1.17
82a -10.7310 96a -1.7537 2.08
83a -10.5775 96a -1.7537 1.51
83a -10.5775 97a -1.6802 1.55
89a -7.4480 114a 1.3552 2.83
89a -7.4480 116a 1.4911 1.17
89a -7.4480 117a 1.5443 1.05
90a -7.2659 113a 1.2770 3.3
90a -7.2659 114a 1.3552 6.97
90a -7.2659 115a 1.4078 2.67

148 singlet∆E (eV): 8.01Osc. strength : 8.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.2659 108a 0.7619 1.41
90a -7.2659 109a 0.8405 1.18
90a -7.2659 112a 1.0918 2.23
90a -7.2659 113a 1.2770 43.37
90a -7.2659 116a 1.4911 10.05
90a -7.2659 117a 1.5443 16.03
90a -7.2659 118a 1.6473 2.61
90a -7.2659 120a 1.7703 2.09
90a -7.2659 121a 1.9332 1.07
91a -7.2426 113a 1.2770 2.28

149 singlet∆E (eV): 8.02Osc. strength : 4.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.0910 95a -2.1304 4.33
86a -8.8760 100a -0.1782 2.9
86a -8.8760 101a 0.0771 4.12
87a -8.7074 101a 0.0771 7.09
87a -8.7074 102a 0.1179 2.58
88a -8.5022 99a -0.2898 2.1
89a -7.4480 109a 0.8405 1.32
89a -7.4480 112a 1.0918 1.05
89a -7.4480 113a 1.2770 18.36
90a -7.2659 114a 1.3552 1.14

150 singlet∆E (eV): 8.03Osc. strength : 3.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.4922 94a -2.4129 1.52
81a -11.0910 95a -2.1304 20.41
82a -10.7310 95a -2.1304 1.61
83a -10.5775 96a -1.7537 3.51
83a -10.5775 97a -1.6802 2.3
85a -9.4442 98a -0.4839 4.01
86a -8.8760 100a -0.1782 5.04
86a -8.8760 101a 0.0771 2.57
87a -8.7074 101a 0.0771 7.2
87a -8.7074 102a 0.1179 1.72

151 singlet∆E (eV): 8.05Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.0910 95a -2.1304 4.85
85a -9.4442 98a -0.4839 4.7
86a -8.8760 98a -0.4839 1.23
86a -8.8760 100a -0.1782 1.71
86a -8.8760 102a 0.1179 2.75
86a -8.8760 103a 0.4109 1.15
87a -8.7074 101a 0.0771 28.04
87a -8.7074 102a 0.1179 1.94
87a -8.7074 103a 0.4109 1.31
89a -7.4480 110a 0.8777 1.81

152 singlet∆E (eV): 8.05Osc. strength : 1.33E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.4922 94a -2.4129 1.07
81a -11.0910 95a -2.1304 17.75
84a -9.5257 98a -0.4839 2.17
85a -9.4442 98a -0.4839 13.92
85a -9.4442 101a 0.0771 1.17
86a -8.8760 101a 0.0771 1.92
86a -8.8760 102a 0.1179 1.1
87a -8.7074 101a 0.0771 7.94
87a -8.7074 102a 0.1179 1.38
89a -7.4480 113a 1.2770 3.3

153 singlet∆E (eV): 8.06Osc. strength : 4.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.0910 95a -2.1304 13.69
84a -9.5257 98a -0.4839 2.48
84a -9.5257 101a 0.0771 1.74
85a -9.4442 98a -0.4839 53.39
85a -9.4442 101a 0.0771 3.17
92a -7.1993 117a 1.5443 2.07
93a -6.9171 119a 1.7363 2.06
93a -6.9171 120a 1.7703 7.69

154 singlet∆E (eV): 8.07Osc. strength : 2.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.0910 95a -2.1304 9.1
83a -10.5775 96a -1.7537 2.14
83a -10.5775 97a -1.6802 4.49
85a -9.4442 98a -0.4839 1.07
86a -8.8760 100a -0.1782 1.42
89a -7.4480 113a 1.2770 12.64
89a -7.4480 114a 1.3552 3.46
89a -7.4480 116a 1.4911 1.69
91a -7.2426 114a 1.3552 1.25
92a -7.1993 114a 1.3552 4.65

155 singlet∆E (eV): 8.09Osc. strength : 8.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.8760 100a -0.1782 3.03
86a -8.8760 101a 0.0771 6.09
87a -8.7074 101a 0.0771 6.01
87a -8.7074 102a 0.1179 12.43
87a -8.7074 103a 0.4109 1.69
91a -7.2426 113a 1.2770 1.91
91a -7.2426 115a 1.4078 12.95
91a -7.2426 116a 1.4911 8.01
91a -7.2426 118a 1.6473 1.62
91a -7.2426 120a 1.7703 4.75

156 singlet∆E (eV): 8.10Osc. strength : 6.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.0910 95a -2.1304 5.69
82a -10.7310 96a -1.7537 1.23
83a -10.5775 96a -1.7537 2.72
86a -8.8760 101a 0.0771 1.44
87a -8.7074 101a 0.0771 1.1
87a -8.7074 102a 0.1179 6.65
89a -7.4480 114a 1.3552 3.03
89a -7.4480 116a 1.4911 2.79
89a -7.4480 117a 1.5443 2.36
90a -7.2659 110a 0.8777 4.3

157 singlet∆E (eV): 8.10Osc. strength : 2.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.4442 98a -0.4839 1
86a -8.8760 100a -0.1782 1.93
86a -8.8760 101a 0.0771 1.1
87a -8.7074 101a 0.0771 4.36
87a -8.7074 102a 0.1179 11.44
89a -7.4480 113a 1.2770 5.65
89a -7.4480 117a 1.5443 3.4
90a -7.2659 115a 1.4078 3.13
90a -7.2659 116a 1.4911 5.48
90a -7.2659 117a 1.5443 2.46

158 singlet∆E (eV): 8.12Osc. strength : 3.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.7503 94a -2.4129 1.7
82a -10.7310 96a -1.7537 2.8
83a -10.5775 96a -1.7537 5.61
83a -10.5775 97a -1.6802 3.04
87a -8.7074 102a 0.1179 7.87
89a -7.4480 110a 0.8777 1.01
89a -7.4480 113a 1.2770 9.16
89a -7.4480 114a 1.3552 2.22
89a -7.4480 117a 1.5443 4.99
90a -7.2659 116a 1.4911 1.15

159 singlet∆E (eV): 8.12Osc. strength : 5.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.0910 95a -2.1304 2.37
84a -9.5257 98a -0.4839 4.44
84a -9.5257 99a -0.2898 2.03
86a -8.8760 99a -0.2898 1.16
87a -8.7074 101a 0.0771 3.16
87a -8.7074 102a 0.1179 2.34
88a -8.5022 99a -0.2898 2.47
88a -8.5022 101a 0.0771 3.76
88a -8.5022 105a 0.5604 1.14
89a -7.4480 111a 1.0231 1.31

160 singlet∆E (eV): 8.13Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5775 96a -1.7537 2.76
84a -9.5257 98a -0.4839 4.19
84a -9.5257 99a -0.2898 2.71
85a -9.4442 99a -0.2898 1.21
87a -8.7074 102a 0.1179 2.76
89a -7.4480 114a 1.3552 2.01
90a -7.2659 110a 0.8777 1.15
90a -7.2659 114a 1.3552 4.16
90a -7.2659 115a 1.4078 12.15
90a -7.2659 116a 1.4911 4.21

161 singlet∆E (eV): 8.15Osc. strength : 8.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5775 96a -1.7537 7.16
84a -9.5257 98a -0.4839 2.84
88a -8.5022 104a 0.4895 1.88
89a -7.4480 112a 1.0918 1.15
89a -7.4480 116a 1.4911 2.24
89a -7.4480 117a 1.5443 3.44
90a -7.2659 114a 1.3552 4.03
90a -7.2659 115a 1.4078 13.4
90a -7.2659 116a 1.4911 3.4
90a -7.2659 118a 1.6473 1.01

162 singlet∆E (eV): 8.17Osc. strength : 1.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7310 96a -1.7537 2.8
83a -10.5775 96a -1.7537 1.06
84a -9.5257 98a -0.4839 5.92
86a -8.8760 101a 0.0771 15.12
86a -8.8760 102a 0.1179 2.22
87a -8.7074 101a 0.0771 3.18
87a -8.7074 102a 0.1179 5.11
87a -8.7074 103a 0.4109 2.64
87a -8.7074 105a 0.5604 1.07
89a -7.4480 112a 1.0918 2.91

163 singlet∆E (eV): 8.17Osc. strength : 2.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.8760 101a 0.0771 14.03
86a -8.8760 102a 0.1179 1.05
87a -8.7074 101a 0.0771 1.37
87a -8.7074 102a 0.1179 3.07
87a -8.7074 103a 0.4109 1.66
89a -7.4480 113a 1.2770 1.93
89a -7.4480 115a 1.4078 2.81
89a -7.4480 117a 1.5443 2.14
90a -7.2659 114a 1.3552 1.08
90a -7.2659 115a 1.4078 2.06

164 singlet∆E (eV): 8.18Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5775 96a -1.7537 1.42
84a -9.5257 98a -0.4839 1.93
89a -7.4480 113a 1.2770 1.31
89a -7.4480 115a 1.4078 3.06
90a -7.2659 113a 1.2770 2.89
90a -7.2659 115a 1.4078 5.9
90a -7.2659 116a 1.4911 1.25
90a -7.2659 117a 1.5443 1.91
90a -7.2659 118a 1.6473 1.03
91a -7.2426 110a 0.8777 1.07

165 singlet∆E (eV): 8.19Osc. strength : 5.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5775 96a -1.7537 2.05
84a -9.5257 98a -0.4839 45.53
84a -9.5257 101a 0.0771 1.24
85a -9.4442 98a -0.4839 3.06
85a -9.4442 101a 0.0771 1.88
86a -8.8760 101a 0.0771 1.07
88a -8.5022 104a 0.4895 1.05
89a -7.4480 114a 1.3552 1.88
89a -7.4480 115a 1.4078 2.5
90a -7.2659 114a 1.3552 1.27

166 singlet∆E (eV): 8.19Osc. strength : 2.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5775 96a -1.7537 1.18
84a -9.5257 98a -0.4839 6.15
86a -8.8760 102a 0.1179 1.06
88a -8.5022 103a 0.4109 1.42
88a -8.5022 104a 0.4895 1.5
89a -7.4480 114a 1.3552 3.5
89a -7.4480 115a 1.4078 2.22
90a -7.2659 114a 1.3552 5.55
90a -7.2659 115a 1.4078 4.56
90a -7.2659 117a 1.5443 7.53

167 singlet∆E (eV): 8.20Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -11.7218 94a -2.4129 2.43
83a -10.5775 96a -1.7537 3.48
83a -10.5775 97a -1.6802 2.2
88a -8.5022 103a 0.4109 2.39
89a -7.4480 114a 1.3552 1.24
89a -7.4480 115a 1.4078 2.65
89a -7.4480 117a 1.5443 2.12
90a -7.2659 114a 1.3552 2.09
90a -7.2659 115a 1.4078 4.38
90a -7.2659 116a 1.4911 4.58

168 singlet∆E (eV): 8.20Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -11.7112 94a -2.4129 1.31
80a -11.4922 94a -2.4129 4.01
82a -10.7310 96a -1.7537 3.57
84a -9.5257 98a -0.4839 2.29
86a -8.8760 101a 0.0771 14.06
87a -8.7074 102a 0.1179 3.65
87a -8.7074 103a 0.4109 1.48
88a -8.5022 103a 0.4109 1.49
88a -8.5022 105a 0.5604 1.21
89a -7.4480 114a 1.3552 6.27

169 singlet∆E (eV): 8.21Osc. strength : 3.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.7503 94a -2.4129 7.68
77a -11.7503 95a -2.1304 5.28
77a -11.7503 97a -1.6802 1.02
78a -11.7218 94a -2.4129 10.09
78a -11.7218 95a -2.1304 1.03
79a -11.7112 94a -2.4129 8.87
80a -11.4922 94a -2.4129 1.48
82a -10.7310 96a -1.7537 1.73
84a -9.5257 99a -0.2898 2.56
85a -9.4442 99a -0.2898 1.24

170 singlet∆E (eV): 8.22Osc. strength : 2.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.4922 94a -2.4129 1.52
82a -10.7310 96a -1.7537 5.08
83a -10.5775 96a -1.7537 4.76
83a -10.5775 97a -1.6802 2.69
84a -9.5257 98a -0.4839 1.33
86a -8.8760 101a 0.0771 1.6
86a -8.8760 102a 0.1179 6.51
87a -8.7074 103a 0.4109 1.44
88a -8.5022 101a 0.0771 1.41
88a -8.5022 102a 0.1179 2.34

171 singlet∆E (eV): 8.23Osc. strength : 8.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -12.2056 94a -2.4129 2.62
77a -11.7503 94a -2.4129 4.03
78a -11.7218 94a -2.4129 1.06
79a -11.7112 94a -2.4129 3.23
79a -11.7112 95a -2.1304 1.8
80a -11.4922 94a -2.4129 49.5
80a -11.4922 95a -2.1304 1.38
81a -11.0910 95a -2.1304 1.53
82a -10.7310 96a -1.7537 3.5
83a -10.5775 96a -1.7537 1.36

172 singlet∆E (eV): 8.23Osc. strength : 3.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.7503 94a -2.4129 3.46
77a -11.7503 95a -2.1304 2.55
78a -11.7218 94a -2.4129 6.5
79a -11.7112 94a -2.4129 7.46
80a -11.4922 94a -2.4129 1.88
82a -10.7310 96a -1.7537 6.42
83a -10.5775 96a -1.7537 1.27
83a -10.5775 97a -1.6802 7.22
84a -9.5257 99a -0.2898 4.23
85a -9.4442 99a -0.2898 3.92

173 singlet∆E (eV): 8.24Osc. strength : 5.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.7503 94a -2.4129 1.11
80a -11.4922 94a -2.4129 3.13
82a -10.7310 96a -1.7537 9.22
83a -10.5775 96a -1.7537 2.25
83a -10.5775 97a -1.6802 5.14
84a -9.5257 98a -0.4839 1.76
84a -9.5257 99a -0.2898 13.21
85a -9.4442 99a -0.2898 6.31
88a -8.5022 103a 0.4109 6.17
89a -7.4480 113a 1.2770 3.1

174 singlet∆E (eV): 8.25Osc. strength : 3.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.7503 94a -2.4129 24.64
77a -11.7503 95a -2.1304 1.4
78a -11.7218 94a -2.4129 5.7
78a -11.7218 95a -2.1304 7.26
78a -11.7218 97a -1.6802 2.18
79a -11.7112 95a -2.1304 2.09
80a -11.4922 94a -2.4129 3.04
82a -10.7310 96a -1.7537 4.88
82a -10.7310 97a -1.6802 3.25
83a -10.5775 96a -1.7537 1.08

175 singlet∆E (eV): 8.26Osc. strength : 6.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5257 99a -0.2898 2.48
85a -9.4442 99a -0.2898 2.48
86a -8.8760 101a 0.0771 2.12
86a -8.8760 102a 0.1179 25.11
86a -8.8760 104a 0.4895 1.91
87a -8.7074 100a -0.1782 1.13
87a -8.7074 101a 0.0771 1.63
87a -8.7074 102a 0.1179 2.06
87a -8.7074 103a 0.4109 2.16
88a -8.5022 100a -0.1782 1.36

176 singlet∆E (eV): 8.26Osc. strength : 5.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.7503 94a -2.4129 1.76
77a -11.7503 95a -2.1304 1.66
78a -11.7218 94a -2.4129 3.78
79a -11.7112 94a -2.4129 1.36
80a -11.4922 94a -2.4129 12.69
82a -10.7310 96a -1.7537 2.49
83a -10.5775 97a -1.6802 12.08
86a -8.8760 102a 0.1179 1.1
89a -7.4480 114a 1.3552 7.05
89a -7.4480 117a 1.5443 8.92

177 singlet∆E (eV): 8.27Osc. strength : 5.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.7503 94a -2.4129 6.73
78a -11.7218 94a -2.4129 1.88
78a -11.7218 95a -2.1304 2.42
79a -11.7112 95a -2.1304 1.03
82a -10.7310 96a -1.7537 2.74
83a -10.5775 97a -1.6802 1.17
89a -7.4480 114a 1.3552 1.14
89a -7.4480 115a 1.4078 6.64
89a -7.4480 116a 1.4911 1.5
89a -7.4480 117a 1.5443 2.05

178 singlet∆E (eV): 8.29Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.7503 94a -2.4129 6.08
78a -11.7218 95a -2.1304 1.35
80a -11.4922 94a -2.4129 1.14
82a -10.7310 96a -1.7537 2.49
84a -9.5257 99a -0.2898 4.14
85a -9.4442 99a -0.2898 5.21
88a -8.5022 103a 0.4109 5.13
88a -8.5022 104a 0.4895 9.51
89a -7.4480 114a 1.3552 1.25
89a -7.4480 115a 1.4078 6.33

179 singlet∆E (eV): 8.30Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.7503 94a -2.4129 2.4
82a -10.7310 96a -1.7537 1.58
86a -8.8760 102a 0.1179 1.3
88a -8.5022 103a 0.4109 1.96
88a -8.5022 104a 0.4895 1.38
89a -7.4480 114a 1.3552 9.48
89a -7.4480 115a 1.4078 1.02
89a -7.4480 117a 1.5443 5.34
90a -7.2659 114a 1.3552 1.19
90a -7.2659 118a 1.6473 4.22

180 singlet∆E (eV): 8.30Osc. strength : 2.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -11.7218 94a -2.4129 1.29
80a -11.4922 94a -2.4129 2.19
82a -10.7310 96a -1.7537 1.07
82a -10.7310 97a -1.6802 4.44
83a -10.5775 97a -1.6802 1.51
85a -9.4442 99a -0.2898 1.72
86a -8.8760 101a 0.0771 1.29
86a -8.8760 102a 0.1179 5.75
87a -8.7074 102a 0.1179 1.47
87a -8.7074 105a 0.5604 1.27

181 singlet∆E (eV): 8.32Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7310 96a -1.7537 1.05
82a -10.7310 97a -1.6802 17.08
83a -10.5775 97a -1.6802 4.35
85a -9.4442 99a -0.2898 1.3
86a -8.8760 102a 0.1179 8.74
88a -8.5022 104a 0.4895 6.85
88a -8.5022 105a 0.5604 3.58
89a -7.4480 116a 1.4911 7.27
89a -7.4480 118a 1.6473 1.82
91a -7.2426 114a 1.3552 1.47

182 singlet∆E (eV): 8.33Osc. strength : 2.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7310 97a -1.6802 1.72
85a -9.4442 99a -0.2898 1.3
86a -8.8760 102a 0.1179 5.48
88a -8.5022 104a 0.4895 5.25
89a -7.4480 113a 1.2770 1.17
89a -7.4480 114a 1.3552 1.84
89a -7.4480 115a 1.4078 1.7
89a -7.4480 116a 1.4911 21.26
90a -7.2659 114a 1.3552 1.4
90a -7.2659 118a 1.6473 4.18

183 singlet∆E (eV): 8.35Osc. strength : 5.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7310 97a -1.6802 4.93
85a -9.4442 99a -0.2898 3.85
87a -8.7074 104a 0.4895 1.29
88a -8.5022 99a -0.2898 1.3
88a -8.5022 103a 0.4109 2.96
88a -8.5022 104a 0.4895 3.96
88a -8.5022 105a 0.5604 13.31
89a -7.4480 114a 1.3552 2.28
89a -7.4480 116a 1.4911 1.21
91a -7.2426 118a 1.6473 1.33

184 singlet∆E (eV): 8.36Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.4922 94a -2.4129 1.45
82a -10.7310 96a -1.7537 1.39
83a -10.5775 97a -1.6802 2.38
88a -8.5022 103a 0.4109 2.13
88a -8.5022 104a 0.4895 1.43
88a -8.5022 105a 0.5604 2.36
89a -7.4480 116a 1.4911 2.83
89a -7.4480 117a 1.5443 10.04
89a -7.4480 118a 1.6473 3.59
89a -7.4480 119a 1.7363 2.58

185 singlet∆E (eV): 8.37Osc. strength : 9.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -11.7112 94a -2.4129 2.23
82a -10.7310 97a -1.6802 27.46
85a -9.4442 99a -0.2898 1.87
86a -8.8760 102a 0.1179 1.4
87a -8.7074 104a 0.4895 1.26
87a -8.7074 105a 0.5604 1.63
89a -7.4480 118a 1.6473 2.12
89a -7.4480 119a 1.7363 2.26
90a -7.2659 119a 1.7363 8.37
91a -7.2426 118a 1.6473 1.35

186 singlet∆E (eV): 8.37Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7310 97a -1.6802 5.87
84a -9.5257 99a -0.2898 3.52
85a -9.4442 99a -0.2898 8.91
86a -8.8760 104a 0.4895 1.12
87a -8.7074 102a 0.1179 1.25
87a -8.7074 103a 0.4109 1.11
87a -8.7074 104a 0.4895 8.56
87a -8.7074 105a 0.5604 4.32
87a -8.7074 107a 0.7254 1.24
87a -8.7074 109a 0.8405 2.44

187 singlet∆E (eV): 8.39Osc. strength : 2.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7310 97a -1.6802 3.76
84a -9.5257 99a -0.2898 2.43
85a -9.4442 99a -0.2898 7.37
87a -8.7074 104a 0.4895 2
88a -8.5022 105a 0.5604 3.17
88a -8.5022 106a 0.6264 1.12
89a -7.4480 119a 1.7363 1.54
90a -7.2659 114a 1.3552 2.93
90a -7.2659 115a 1.4078 1.15
90a -7.2659 117a 1.5443 2.49

188 singlet∆E (eV): 8.40Osc. strength : 3.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5257 99a -0.2898 25.43
85a -9.4442 99a -0.2898 27.63
87a -8.7074 103a 0.4109 2.08
87a -8.7074 104a 0.4895 4.45
87a -8.7074 105a 0.5604 5.42
87a -8.7074 107a 0.7254 1.73
87a -8.7074 109a 0.8405 1.74
88a -8.5022 103a 0.4109 1.45
90a -7.2659 118a 1.6473 2.51
90a -7.2659 119a 1.7363 1.78

189 singlet∆E (eV): 8.41Osc. strength : 3.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -11.7218 94a -2.4129 6.13
79a -11.7112 94a -2.4129 9.63
80a -11.4922 95a -2.1304 1.49
84a -9.5257 99a -0.2898 4.63
85a -9.4442 99a -0.2898 4.09
86a -8.8760 101a 0.0771 1.24
86a -8.8760 102a 0.1179 1.75
87a -8.7074 105a 0.5604 2
87a -8.7074 107a 0.7254 1.05
88a -8.5022 101a 0.0771 1.31

190 singlet∆E (eV): 8.42Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -12.2056 94a -2.4129 1.55
78a -11.7218 94a -2.4129 7.59
79a -11.7112 94a -2.4129 17.12
80a -11.4922 94a -2.4129 1.77
88a -8.5022 106a 0.6264 4.08
89a -7.4480 116a 1.4911 2.05
89a -7.4480 117a 1.5443 1.15
89a -7.4480 118a 1.6473 1.32
89a -7.4480 119a 1.7363 1.2
90a -7.2659 119a 1.7363 2.38

191 singlet∆E (eV): 8.43Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.7503 94a -2.4129 1.3
78a -11.7218 94a -2.4129 8.24
79a -11.7112 94a -2.4129 14.88
82a -10.7310 97a -1.6802 1.01
88a -8.5022 106a 0.6264 2.77
89a -7.4480 117a 1.5443 1.56
89a -7.4480 119a 1.7363 1.3
90a -7.2659 118a 1.6473 1.89
90a -7.2659 119a 1.7363 3.44
91a -7.2426 115a 1.4078 1.28

192 singlet∆E (eV): 8.43Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.8760 102a 0.1179 1.03
88a -8.5022 106a 0.6264 1.74
89a -7.4480 113a 1.2770 1.92
89a -7.4480 117a 1.5443 1.15
89a -7.4480 118a 1.6473 13
90a -7.2659 118a 1.6473 5.04
90a -7.2659 120a 1.7703 1.77
92a -7.1993 121a 1.9332 5.08
92a -7.1993 122a 2.0271 3.87
92a -7.1993 123a 2.0859 1

193 singlet∆E (eV): 8.44Osc. strength : 4.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7074 103a 0.4109 4.15
87a -8.7074 104a 0.4895 4.51
87a -8.7074 105a 0.5604 2.21
88a -8.5022 106a 0.6264 15.21
88a -8.5022 108a 0.7619 4.4
89a -7.4480 116a 1.4911 3.88
89a -7.4480 117a 1.5443 2.9
89a -7.4480 119a 1.7363 1.48
90a -7.2659 118a 1.6473 1.6
92a -7.1993 120a 1.7703 6.67

194 singlet∆E (eV): 8.46Osc. strength : 8.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.8760 104a 0.4895 1.2
88a -8.5022 105a 0.5604 2.02
88a -8.5022 106a 0.6264 5.05
88a -8.5022 108a 0.7619 1.16
89a -7.4480 115a 1.4078 1.35
89a -7.4480 117a 1.5443 2.62
89a -7.4480 119a 1.7363 13.31
89a -7.4480 120a 1.7703 2.78
90a -7.2659 119a 1.7363 1.13
91a -7.2426 120a 1.7703 1.58

195 singlet∆E (eV): 8.46Osc. strength : 5.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -11.7218 94a -2.4129 1.11
79a -11.7112 94a -2.4129 2.21
87a -8.7074 105a 0.5604 1.13
88a -8.5022 106a 0.6264 4.98
88a -8.5022 108a 0.7619 2.03
89a -7.4480 118a 1.6473 5.42
89a -7.4480 119a 1.7363 1.84
90a -7.2659 120a 1.7703 1.3
92a -7.1993 121a 1.9332 3.64
92a -7.1993 123a 2.0859 1.4

196 singlet∆E (eV): 8.47Osc. strength : 5.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.4922 95a -2.1304 2.36
86a -8.8760 101a 0.0771 6.94
86a -8.8760 103a 0.4109 1.72
86a -8.8760 104a 0.4895 2.7
86a -8.8760 105a 0.5604 2.91
87a -8.7074 101a 0.0771 1.18
87a -8.7074 103a 0.4109 29.83
87a -8.7074 104a 0.4895 3.4
87a -8.7074 105a 0.5604 2.46
87a -8.7074 107a 0.7254 1.11

197 singlet∆E (eV): 8.47Osc. strength : 8.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.4922 95a -2.1304 1
87a -8.7074 103a 0.4109 11.58
89a -7.4480 119a 1.7363 1.61
90a -7.2659 117a 1.5443 3.46
90a -7.2659 119a 1.7363 11.34
90a -7.2659 120a 1.7703 28.25
90a -7.2659 121a 1.9332 11.23
90a -7.2659 122a 2.0271 2.2
91a -7.2426 120a 1.7703 1.86
91a -7.2426 121a 1.9332 1.09

198 singlet∆E (eV): 8.49Osc. strength : 1.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -12.2056 95a -2.1304 3.93
79a -11.7112 94a -2.4129 1.69
79a -11.7112 95a -2.1304 4.29
80a -11.4922 95a -2.1304 55.17
81a -11.0910 95a -2.1304 1.45
87a -8.7074 103a 0.4109 7.51
87a -8.7074 104a 0.4895 2.01
87a -8.7074 105a 0.5604 1.3
89a -7.4480 119a 1.7363 2.11
92a -7.1993 121a 1.9332 1.29

199 singlet∆E (eV): 8.50Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.4922 95a -2.1304 8.36
86a -8.8760 102a 0.1179 3.86
86a -8.8760 103a 0.4109 3.25
86a -8.8760 104a 0.4895 4.56
86a -8.8760 105a 0.5604 1.44
86a -8.8760 109a 0.8405 2.02
87a -8.7074 103a 0.4109 5.45
87a -8.7074 104a 0.4895 1.07
87a -8.7074 105a 0.5604 3.75
87a -8.7074 106a 0.6264 2.38

200 singlet∆E (eV): 8.51Osc. strength : 4.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.4922 95a -2.1304 2.56
85a -9.4442 100a -0.1782 5.37
86a -8.8760 102a 0.1179 1.43
86a -8.8760 103a 0.4109 5.12
87a -8.7074 104a 0.4895 5.79
87a -8.7074 105a 0.5604 1.97
88a -8.5022 104a 0.4895 1.7
88a -8.5022 105a 0.5604 10.18
88a -8.5022 106a 0.6264 4.9
88a -8.5022 112a 1.0918 1.81

Final results

Total Energy -1852.86440985 Eh
Final Single Point Energy -1852.78244535
CPCM Dielectric -0.37350085 Eh
Nuclear Repulsion 2464.04383691 Eh

Report data Creative Commons License
This HTML file Creative Commons License