GENERAL INFO

Title: /Principal_dataset/3e 3e-f-cation_dmso__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328810
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C16H18N6O2S2
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 C22 1.648112
S2 C20 1.649165
C3 C11 1.495262
C3 H42 1.091110
C3 H44 1.094324
C3 H43 1.093201
N4 C23 1.440971
N4 H41 1.028428
N4 H27 1.025177
N4 H28 1.063192
N5 H29 1.071208
N5 H40 1.028741
N5 H30 1.025575
N5 C17 1.437029
O6 C26 1.230809
O7 C16 1.231219
C8 C15 1.508053
C8 H31 1.092441
C8 C12 1.517814
C8 C25 1.504423
C9 C11 1.389560
C9 H32 1.085138
C9 C10 1.388228
C10 H33 1.083789
C10 C12 1.386765
C11 C13 1.394596
C12 C14 1.394474
C13 H34 1.085355
C13 C14 1.383488
C14 H35 1.085735
C15 C16 1.447253
C15 C17 1.348593
C16 N18 1.369856
C17 N19 1.351781
N18 H39 1.014593
N18 C20 1.359398
N19 H38 1.015631
N19 C20 1.360710
N21 C23 1.349357
N21 H37 1.015488
N21 C22 1.362263
C22 N24 1.359258
C23 C25 1.349825
N24 H36 1.014627
N24 C26 1.370792
C25 C26 1.444612

Solvation input

CPCM Dielectric -0.36529354Eh

Parameters:
Epsilon 46.8260
Refrac 1.4170
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1894.34348219 Eh
Nuclear Repulsion 2721.36797201 Eh
Electronic Energy -4615.71145420 Eh
One Electron Energy -7951.91803506 Eh
Two Electron Energy 3336.20658086 Eh
Potential Energy -3781.43064772 Eh
Kinetic Energy 1887.08716553 Eh
Virial Ratio 2.00384525

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 7.73409 -7.50501 0.22908
y 1.67865 -3.60061 -1.92197
z 24.22053 -22.80509 1.41543
μ [Debye] 6.09495

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 -69.616827 0.00 0 0.0000
1 singlet -69.481056 3.69 29798 335.593 2.34E-04 3.97E-02 -1.01E-02 -3.02E-02 5.08E-02
2 singlet -69.480463 3.71 29928 334.135 8.55E-05 -2.83E-02 5.23E-03 -1.03E-02 3.06E-02
3 singlet -69.472459 3.93 31685 315.610 1.38E-01 1.04 -5.74E-01 -8.80E-02 1.19
4 singlet -69.468645 4.03 32522 307.486 1.76E-01 9.58E-01 -6.28E-01 -6.87E-01 1.33
5 singlet -69.464584 4.14 33413 299.285 1.21E-02 1.35E-01 -1.33E-01 2.88E-01 3.45E-01
6 singlet -69.462935 4.19 33775 296.078 3.48E-04 -1.99E-02 5.18E-02 -1.74E-02 5.83E-02
7 singlet -69.462254 4.21 33925 294.774 7.98E-04 1.80E-02 -1.04E-02 8.55E-02 8.80E-02
8 singlet -69.460407 4.26 34330 291.293 6.88E-03 -2.45E-01 -1.06E-02 -7.51E-02 2.57E-01
9 singlet -69.455527 4.39 35401 282.479 1.20E-02 -3.62E-03 -2.73E-02 3.33E-01 3.34E-01
10 singlet -69.452013 4.48 36172 276.456 4.76E-04 6.19E-02 2.16E-02 5.06E-03 6.58E-02
11 singlet -69.451334 4.50 36321 275.322 3.57E-03 -1.60E-01 2.72E-02 7.68E-02 1.80E-01
12 singlet -69.450633 4.52 36475 274.162 1.28E-01 1.05 -7.06E-02 -1.94E-01 1.07
13 singlet -69.449233 4.56 36782 271.871 5.57E-03 2.16E-01 3.58E-03 -5.62E-02 2.23E-01
14 singlet -69.444075 4.70 37914 263.754 1.28E-01 1.04 -1.28E-01 -2.21E-02 1.05
15 singlet -69.441906 4.76 38391 260.483 8.11E-02 7.51E-01 -2.13E-01 -2.91E-01 8.34E-01
16 singlet -69.440090 4.81 38789 257.807 3.60E-01 1.71 -3.12E-01 -7.25E-02 1.74
17 singlet -69.438280 4.86 39186 255.193 1.65E-01 -3.21E-01 3.13E-02 1.13 1.17
18 singlet -69.432728 5.01 40405 247.497 1.20E-01 -1.00E-01 8.10E-02 -9.83E-01 9.92E-01
19 singlet -69.431702 5.04 40630 246.126 3.85E-03 -5.82E-02 -2.31E-02 1.65E-01 1.76E-01
20 singlet -69.429306 5.10 41156 242.981 7.44E-02 -1.74E-01 4.90E-02 -7.49E-01 7.71E-01
21 singlet -69.428610 5.12 41309 242.082 2.53E-01 -1.94E-01 -1.42E-02 1.40 1.42
22 singlet -69.425801 5.20 41925 238.522 2.47E-01 1.29 -4.96E-01 1.52E-01 1.39
23 singlet -69.424393 5.24 42234 236.778 2.35E-02 1.16E-01 -1.75E-02 -4.12E-01 4.28E-01
24 singlet -69.421983 5.30 42763 233.848 3.56E-03 1.37E-01 -4.68E-02 -7.86E-02 1.65E-01
25 singlet -69.418759 5.39 43471 230.042 1.75E-02 3.05E-01 -1.62E-01 -1.15E-01 3.64E-01
26 singlet -69.415470 5.48 44193 226.285 1.06E-02 -1.68E-01 -2.26E-01 5.17E-03 2.82E-01
27 singlet -69.412384 5.56 44870 222.869 2.33E-03 -1.83E-02 1.72E-02 1.28E-01 1.30E-01
28 singlet -69.411551 5.59 45053 221.964 6.54E-03 -1.48E-02 -6.44E-02 -2.08E-01 2.18E-01
29 singlet -69.411046 5.60 45164 221.420 1.55E-02 -1.02E-01 -1.41E-01 -2.87E-01 3.36E-01
30 singlet -69.404554 5.78 46588 214.648 2.14E-02 -2.21E-02 -1.50E-01 -3.58E-01 3.89E-01
31 singlet -69.403421 5.81 46837 213.508 2.21E-02 -8.28E-02 5.40E-02 -3.82E-01 3.94E-01
32 singlet -69.402799 5.82 46973 212.888 1.34E-02 1.56E-01 -1.01E-01 -2.43E-01 3.06E-01
33 singlet -69.399541 5.91 47689 209.696 3.96E-03 7.42E-02 -1.41E-01 -4.24E-02 1.65E-01
34 singlet -69.399246 5.92 47753 209.412 9.16E-02 -3.87E-01 -6.65E-01 -1.96E-01 7.94E-01
35 singlet -69.399200 5.92 47763 209.368 1.46E-02 -3.02E-03 2.99E-01 1.07E-01 3.17E-01
36 singlet -69.399003 5.93 47807 209.178 1.83E-02 -6.05E-02 -3.41E-01 7.80E-02 3.55E-01
37 singlet -69.398786 5.93 47854 208.970 4.76E-02 -1.56E-01 9.91E-02 -5.41E-01 5.72E-01
38 singlet -69.396779 5.99 48295 207.064 9.40E-03 -2.46E-01 4.53E-02 -3.86E-02 2.53E-01
39 singlet -69.394939 6.04 48699 205.347 3.83E-03 -1.25E-01 7.37E-02 -6.91E-02 1.61E-01
40 singlet -69.394295 6.06 48840 204.753 1.38E-02 -7.67E-02 -2.82E-02 2.94E-01 3.05E-01
41 singlet -69.393141 6.09 49093 203.696 3.38E-04 -1.03E-02 -1.37E-02 -4.44E-02 4.76E-02
42 singlet -69.392293 6.11 49279 202.926 2.56E-02 -3.13E-01 2.66E-01 4.66E-02 4.14E-01
43 singlet -69.391170 6.14 49526 201.917 2.25E-02 -3.64E-01 1.19E-01 -5.19E-02 3.86E-01
44 singlet -69.390404 6.16 49694 201.234 2.06E-02 1.57E-01 -2.23E-01 -2.49E-01 3.70E-01
45 singlet -69.390311 6.16 49714 201.151 1.75E-02 2.46E-01 -1.67E-01 -1.65E-01 3.41E-01
46 singlet -69.389706 6.18 49847 200.616 3.95E-03 7.29E-02 1.23E-01 7.40E-02 1.61E-01
47 singlet -69.388205 6.22 50177 199.298 8.98E-03 1.57E-01 1.83E-01 -1.84E-02 2.42E-01
48 singlet -69.386336 6.27 50587 197.682 7.41E-02 -2.02E-01 4.94E-01 4.43E-01 6.94E-01
49 singlet -69.385108 6.31 50856 196.634 9.56E-02 2.07E-01 -7.45E-01 -1.44E-01 7.87E-01
50 singlet -69.384404 6.32 51011 196.039 3.70E-02 -9.20E-02 4.77E-01 -4.74E-02 4.88E-01
51 singlet -69.381586 6.40 51629 193.690 2.06E-02 2.38E-01 -2.60E-01 -8.19E-02 3.62E-01
52 singlet -69.381333 6.41 51685 193.482 6.84E-02 2.33E-01 -4.22E-01 -4.51E-01 6.60E-01
53 singlet -69.380802 6.42 51801 193.048 5.05E-03 3.41E-02 -1.06E-01 -1.40E-01 1.79E-01
54 singlet -69.380561 6.43 51854 192.850 1.98E-02 3.42E-01 9.06E-02 -1.94E-02 3.54E-01
55 singlet -69.379009 6.47 52195 191.592 3.91E-02 6.19E-02 -4.08E-01 -2.76E-01 4.97E-01
56 singlet -69.378430 6.49 52322 191.127 5.62E-02 4.42E-01 -3.59E-01 -1.67E-01 5.94E-01
57 singlet -69.378183 6.49 52376 190.929 4.81E-02 -6.75E-02 5.22E-01 1.57E-01 5.50E-01
58 singlet -69.377808 6.50 52458 190.629 1.79E-02 1.51E-01 -2.96E-01 -4.64E-02 3.35E-01
59 singlet -69.377704 6.51 52481 190.547 5.80E-02 2.11E-01 4.31E-01 3.65E-01 6.03E-01
60 singlet -69.377303 6.52 52569 190.227 9.15E-02 1.15E-01 7.43E-01 8.53E-02 7.57E-01
61 singlet -69.377035 6.52 52628 190.015 2.27E-01 -7.46E-01 8.51E-01 3.73E-01 1.19
62 singlet -69.376547 6.54 52735 189.629 6.81E-03 -4.95E-03 -1.61E-01 -1.28E-01 2.06E-01
63 singlet -69.375353 6.57 52997 188.691 2.40E-01 -1.21 -1.50E-01 4.78E-02 1.22
64 singlet -69.374555 6.59 53172 188.070 5.27E-02 -5.13E-01 -1.15E-01 2.21E-01 5.71E-01
65 singlet -69.373031 6.63 53507 186.894 8.61E-02 -1.96E-01 6.39E-01 2.86E-01 7.28E-01
66 singlet -69.372877 6.64 53541 186.776 3.97E-03 -7.19E-02 4.39E-02 -1.31E-01 1.56E-01
67 singlet -69.371805 6.67 53776 185.959 8.60E-03 1.51E-02 1.97E-01 1.15E-01 2.29E-01
68 singlet -69.370434 6.70 54077 184.924 2.22E-03 2.02E-02 6.56E-02 -9.40E-02 1.16E-01
69 singlet -69.369841 6.72 54207 184.480 7.28E-03 -1.49E-01 -1.20E-01 -8.56E-02 2.10E-01
70 singlet -69.369703 6.72 54237 184.377 2.09E-02 -7.89E-02 -3.13E-01 -1.50E-01 3.56E-01
71 singlet -69.368393 6.76 54525 183.405 3.42E-02 8.83E-02 -9.72E-02 4.35E-01 4.54E-01
72 singlet -69.367895 6.77 54634 183.038 3.55E-02 1.21E-01 2.67E-01 3.57E-01 4.62E-01
73 singlet -69.367572 6.78 54705 182.801 3.93E-03 4.64E-02 4.71E-02 1.38E-01 1.53E-01
74 singlet -69.367272 6.79 54771 182.581 4.68E-03 -4.63E-02 1.50E-01 5.82E-02 1.67E-01
75 singlet -69.366979 6.80 54835 182.367 2.42E-02 -3.77E-01 -5.53E-03 -5.61E-02 3.81E-01
76 singlet -69.365733 6.83 55109 181.462 6.87E-03 -1.05E-01 1.03E-03 -1.73E-01 2.02E-01
77 singlet -69.365144 6.85 55238 181.037 2.09E-02 1.51E-01 1.34E-01 2.89E-01 3.53E-01
78 singlet -69.364862 6.86 55300 180.835 7.08E-02 9.65E-02 2.40E-01 5.95E-01 6.49E-01
79 singlet -69.364032 6.88 55482 180.241 1.39E-01 -6.92E-01 -4.34E-01 -3.96E-01 9.08E-01
80 singlet -69.362519 6.92 55814 179.168 2.05E-02 2.75E-02 9.10E-02 3.34E-01 3.47E-01
81 singlet -69.362292 6.93 55864 179.009 1.54E-01 -2.28E-01 -3.90E-01 -8.39E-01 9.53E-01
82 singlet -69.361370 6.95 56066 178.363 4.53E-01 4.07E-01 3.29E-01 1.54 1.63
83 singlet -69.360816 6.97 56188 177.977 4.25E-02 -1.47E-01 -3.15E-02 -4.75E-01 4.99E-01
84 singlet -69.360720 6.97 56209 177.910 1.04E-02 5.96E-03 -7.85E-02 -2.34E-01 2.47E-01
85 singlet -69.360337 6.98 56293 177.644 2.89E-01 -2.98E-01 -2.76E-01 -1.23 1.30
86 singlet -69.359824 6.99 56405 177.290 5.60E-03 -1.45E-01 7.09E-02 -8.08E-02 1.80E-01
87 singlet -69.359653 7.00 56443 177.172 9.63E-03 2.15E-01 -8.34E-02 5.08E-02 2.37E-01
88 singlet -69.358950 7.02 56597 176.689 3.27E-02 7.99E-03 1.86E-01 3.94E-01 4.36E-01
89 singlet -69.357814 7.05 56847 175.914 1.50E-03 -8.40E-02 -3.66E-02 -1.81E-02 9.34E-02
90 singlet -69.357742 7.05 56862 175.865 1.25E-02 1.12E-01 1.41E-01 2.00E-01 2.70E-01
91 singlet -69.357074 7.07 57009 175.413 7.34E-03 2.34E-02 -7.91E-02 -1.88E-01 2.05E-01
92 singlet -69.356584 7.08 57117 175.082 1.52E-02 3.52E-03 2.72E-01 1.15E-01 2.96E-01
93 singlet -69.355731 7.10 57304 174.510 2.91E-03 3.53E-02 1.61E-02 -1.23E-01 1.29E-01
94 singlet -69.355524 7.11 57349 174.372 1.48E-02 -1.94E-01 1.60E-01 1.46E-01 2.91E-01
95 singlet -69.355110 7.12 57440 174.096 3.76E-02 4.40E-01 -3.08E-02 1.45E-01 4.64E-01
96 singlet -69.355020 7.12 57460 174.036 1.42E-02 -2.62E-01 -1.09E-01 -3.02E-02 2.85E-01
97 singlet -69.354689 7.13 57533 173.816 3.40E-04 2.97E-02 -2.02E-02 -2.54E-02 4.41E-02
98 singlet -69.353554 7.16 57782 173.067 5.86E-03 3.86E-02 -1.78E-01 4.40E-03 1.82E-01
99 singlet -69.352748 7.19 57958 172.539 4.20E-02 -4.87E-01 -2.19E-03 -2.99E-02 4.88E-01
100 singlet -69.352016 7.21 58119 172.062 5.40E-03 3.47E-02 1.36E-02 1.70E-01 1.74E-01
101 singlet -69.351970 7.21 58129 172.032 2.09E-02 -1.68E-01 -6.75E-02 -2.92E-01 3.44E-01
102 singlet -69.351483 7.22 58236 171.717 4.77E-03 -7.49E-02 -1.38E-01 4.64E-02 1.64E-01
103 singlet -69.351060 7.23 58329 171.443 1.64E-02 9.53E-03 5.86E-02 -2.98E-01 3.04E-01
104 singlet -69.350402 7.25 58473 171.020 2.55E-02 5.02E-02 3.03E-02 3.74E-01 3.79E-01
105 singlet -69.349673 7.27 58633 170.553 7.33E-03 9.23E-02 -1.80E-01 -1.40E-02 2.02E-01
106 singlet -69.349559 7.27 58658 170.481 2.92E-03 -6.19E-02 9.05E-02 6.59E-02 1.28E-01
107 singlet -69.349232 7.28 58730 170.272 1.37E-02 -1.43E-01 -2.34E-01 4.01E-02 2.77E-01
108 singlet -69.348279 7.31 58939 169.668 2.35E-03 3.01E-02 -1.10E-01 -5.06E-03 1.14E-01
109 singlet -69.347975 7.32 59006 169.476 6.22E-03 -5.13E-03 -1.16E-01 -1.45E-01 1.86E-01
110 singlet -69.347529 7.33 59104 169.195 1.80E-02 -2.87E-01 -2.93E-02 -1.30E-01 3.17E-01
111 singlet -69.347500 7.33 59110 169.177 1.08E-02 -1.00E-04 -5.68E-02 -2.39E-01 2.46E-01
112 singlet -69.347303 7.33 59153 169.054 3.11E-02 4.01E-01 4.99E-02 9.99E-02 4.16E-01
113 singlet -69.346655 7.35 59296 168.648 2.47E-03 1.27E-02 7.52E-02 8.89E-02 1.17E-01
114 singlet -69.346175 7.36 59401 168.349 4.76E-03 -6.64E-02 -2.79E-02 1.45E-01 1.62E-01
115 singlet -69.345971 7.37 59446 168.222 1.79E-03 5.00E-02 1.16E-02 -8.53E-02 9.95E-02
116 singlet -69.345800 7.37 59483 168.116 1.37E-02 -9.36E-02 2.04E-01 1.59E-01 2.75E-01
117 singlet -69.345633 7.38 59520 168.012 8.60E-03 1.36E-01 -1.03E-01 1.35E-01 2.18E-01
118 singlet -69.345549 7.38 59538 167.961 2.72E-03 2.65E-02 1.16E-01 2.70E-02 1.22E-01
119 singlet -69.344870 7.40 59688 167.541 6.10E-03 -1.49E-01 -1.06E-01 1.23E-02 1.83E-01
120 singlet -69.344687 7.41 59728 167.429 1.77E-02 -1.44E-01 -2.67E-01 -7.59E-02 3.13E-01
121 singlet -69.344227 7.42 59829 167.146 1.60E-02 2.73E-01 -3.02E-03 -1.17E-01 2.97E-01
122 singlet -69.343682 7.43 59948 166.812 1.46E-02 -6.52E-02 6.83E-02 2.67E-01 2.83E-01
123 singlet -69.343359 7.44 60019 166.615 1.27E-02 2.85E-02 2.62E-01 -1.77E-02 2.64E-01
124 singlet -69.343059 7.45 60085 166.433 5.11E-02 1.26E-01 4.62E-01 2.24E-01 5.29E-01
125 singlet -69.342770 7.46 60148 166.257 7.06E-02 -4.78E-02 -6.04E-01 1.36E-01 6.21E-01
126 singlet -69.342531 7.46 60201 166.112 6.95E-03 -2.94E-02 1.90E-01 2.75E-02 1.95E-01
127 singlet -69.341810 7.48 60359 165.677 1.24E-02 1.52E-01 9.89E-02 1.87E-01 2.60E-01
128 singlet -69.340518 7.52 60643 164.902 1.56E-03 2.95E-03 9.14E-02 -1.12E-02 9.21E-02
129 singlet -69.340469 7.52 60653 164.873 2.09E-03 -2.93E-02 -1.01E-01 1.08E-02 1.06E-01
130 singlet -69.339817 7.54 60797 164.485 1.51E-02 -2.26E-01 2.83E-02 1.73E-01 2.86E-01
131 singlet -69.339401 7.55 60888 164.238 8.31E-03 5.56E-02 -1.56E-01 -1.31E-01 2.12E-01
132 singlet -69.339132 7.56 60947 164.079 2.81E-03 -8.98E-02 5.54E-02 -6.35E-02 1.23E-01
133 singlet -69.339089 7.56 60956 164.054 5.47E-03 -7.42E-02 1.55E-01 -6.10E-03 1.71E-01
134 singlet -69.338844 7.56 61010 163.909 2.69E-03 -9.36E-02 1.30E-02 -7.47E-02 1.20E-01
135 singlet -69.338634 7.57 61056 163.785 4.81E-03 -1.08E-01 1.12E-01 4.10E-02 1.61E-01
136 singlet -69.337833 7.59 61232 163.315 8.93E-03 1.64E-01 1.35E-01 5.25E-02 2.19E-01
137 singlet -69.337804 7.59 61238 163.298 2.13E-02 -7.43E-02 3.27E-01 -4.65E-02 3.38E-01
138 singlet -69.337537 7.60 61297 163.142 5.82E-03 9.72E-02 4.44E-02 1.40E-01 1.76E-01
139 singlet -69.337218 7.61 61367 162.956 4.89E-03 -1.41E-01 -7.56E-02 -2.45E-02 1.62E-01
140 singlet -69.337181 7.61 61375 162.935 8.23E-03 -1.67E-01 1.45E-02 1.26E-01 2.10E-01
141 singlet -69.336699 7.62 61481 162.654 2.94E-03 -9.96E-03 -1.12E-01 5.53E-02 1.25E-01
142 singlet -69.336423 7.63 61541 162.494 3.75E-03 9.14E-02 -5.14E-02 9.52E-02 1.41E-01
143 singlet -69.336110 7.64 61610 162.313 9.82E-03 -2.44E-02 8.78E-02 2.10E-01 2.29E-01
144 singlet -69.335488 7.66 61747 161.954 9.42E-03 1.88E-01 1.21E-01 1.50E-02 2.24E-01
145 singlet -69.335206 7.66 61809 161.792 3.80E-03 -9.70E-03 1.07E-01 9.23E-02 1.42E-01
146 singlet -69.334976 7.67 61859 161.660 1.48E-02 -1.72E-01 1.00E-01 1.98E-01 2.81E-01
147 singlet -69.334352 7.69 61996 161.303 2.09E-02 -5.90E-02 1.32E-01 -3.00E-01 3.33E-01
148 singlet -69.334144 7.69 62042 161.184 2.85E-03 1.11E-01 -5.00E-02 1.23E-02 1.22E-01
149 singlet -69.333630 7.71 62154 160.891 5.20E-03 4.91E-02 -8.25E-02 1.35E-01 1.65E-01
150 singlet -69.333053 7.72 62281 160.564 5.74E-03 -1.63E-01 2.20E-02 -5.71E-02 1.74E-01
151 singlet -69.332477 7.74 62407 160.239 7.99E-03 -1.02E-01 1.31E-01 1.20E-01 2.05E-01
152 singlet -69.332267 7.74 62453 160.121 2.71E-02 -3.17E-01 1.53E-01 1.36E-01 3.78E-01
153 singlet -69.331771 7.76 62562 159.842 2.59E-02 -3.65E-01 1.56E-02 -5.47E-02 3.69E-01
154 singlet -69.331454 7.77 62632 159.665 5.32E-03 5.21E-02 -1.20E-02 -1.58E-01 1.67E-01
155 singlet -69.331077 7.78 62715 159.454 1.11E-02 -1.94E-01 -7.72E-02 1.20E-01 2.41E-01
156 singlet -69.330879 7.78 62758 159.344 3.23E-03 -9.94E-02 -1.96E-02 8.16E-02 1.30E-01
157 singlet -69.330783 7.78 62779 159.290 2.20E-02 1.90E-01 -1.08E-01 -2.59E-01 3.39E-01
158 singlet -69.330248 7.80 62897 158.993 1.01E-02 -1.08E-01 -6.37E-02 -1.93E-01 2.30E-01
159 singlet -69.329931 7.81 62966 158.817 1.66E-02 2.82E-01 3.18E-02 -7.86E-02 2.94E-01
160 singlet -69.329786 7.81 62998 158.737 2.99E-02 -3.77E-01 -1.05E-01 -5.07E-02 3.95E-01
161 singlet -69.328982 7.83 63174 158.293 1.83E-02 -6.21E-03 -2.91E-02 3.07E-01 3.08E-01
162 singlet -69.328647 7.84 63248 158.110 3.08E-02 3.91E-01 5.08E-02 -6.71E-02 4.00E-01
163 singlet -69.328450 7.85 63291 158.001 1.01E-02 -1.54E-01 8.19E-02 -1.48E-01 2.29E-01
164 singlet -69.328256 7.85 63334 157.895 6.06E-02 4.98E-01 1.79E-01 -1.84E-01 5.61E-01
165 singlet -69.327848 7.86 63423 157.672 9.45E-03 -7.04E-02 -1.81E-01 1.05E-01 2.21E-01
166 singlet -69.327710 7.87 63454 157.597 1.89E-02 2.60E-01 -1.55E-01 -7.95E-02 3.13E-01
167 singlet -69.327453 7.87 63510 157.457 6.57E-03 -2.15E-02 -1.82E-01 1.72E-02 1.84E-01
168 singlet -69.327165 7.88 63573 157.301 4.71E-03 8.66E-02 -7.85E-02 1.03E-01 1.56E-01
169 singlet -69.326903 7.89 63631 157.158 6.75E-03 1.31E-01 7.02E-02 -1.12E-01 1.86E-01
170 singlet -69.326668 7.90 63682 157.031 3.81E-03 1.28E-01 -4.22E-02 -3.84E-02 1.40E-01
171 singlet -69.326360 7.90 63750 156.865 3.67E-02 -3.98E-01 1.45E-01 1.01E-01 4.35E-01
172 singlet -69.326102 7.91 63806 156.726 3.07E-03 -4.71E-02 -2.18E-02 1.14E-01 1.25E-01
173 singlet -69.325921 7.92 63846 156.628 2.44E-02 3.46E-01 -7.02E-02 3.61E-02 3.55E-01
174 singlet -69.325790 7.92 63875 156.558 7.39E-03 -1.66E-01 -9.70E-02 3.26E-02 1.95E-01
175 singlet -69.325745 7.92 63885 156.533 8.97E-03 2.05E-01 -6.10E-02 -1.45E-02 2.15E-01
176 singlet -69.325312 7.93 63980 156.301 4.39E-03 5.57E-02 1.20E-02 -1.39E-01 1.50E-01
177 singlet -69.325011 7.94 64046 156.140 1.80E-02 2.09E-01 1.58E-01 1.54E-01 3.04E-01
178 singlet -69.324665 7.95 64122 155.955 1.62E-02 1.39E-01 -2.36E-01 -9.09E-02 2.88E-01
179 singlet -69.324469 7.96 64165 155.850 2.83E-03 -8.98E-02 -8.05E-02 -1.06E-03 1.20E-01
180 singlet -69.324085 7.97 64249 155.646 1.72E-02 2.67E-01 -2.44E-02 -1.26E-01 2.96E-01
181 singlet -69.323639 7.98 64347 155.409 2.07E-02 -2.04E-01 2.16E-01 1.32E-01 3.25E-01
182 singlet -69.323457 7.98 64387 155.312 3.98E-03 2.60E-02 6.03E-02 1.26E-01 1.42E-01
183 singlet -69.323161 7.99 64452 155.156 9.98E-02 -1.06E-01 6.88E-01 1.58E-01 7.14E-01
184 singlet -69.323077 7.99 64470 155.112 1.61E-03 7.06E-02 2.91E-02 4.89E-02 9.07E-02
185 singlet -69.322899 8.00 64510 155.017 6.11E-02 2.54E-01 -4.37E-01 -2.35E-01 5.58E-01
186 singlet -69.322591 8.01 64577 154.855 7.94E-03 -8.62E-02 -1.80E-01 -1.86E-02 2.01E-01
187 singlet -69.322455 8.01 64607 154.784 7.04E-03 -4.71E-02 -4.21E-02 -1.78E-01 1.89E-01
188 singlet -69.322162 8.02 64671 154.630 8.99E-03 6.31E-02 -1.42E-01 -1.46E-01 2.13E-01
189 singlet -69.321737 8.03 64765 154.407 2.90E-04 -1.90E-02 3.04E-02 1.35E-02 3.84E-02
190 singlet -69.321601 8.03 64794 154.336 3.35E-02 2.81E-02 3.81E-01 1.55E-01 4.12E-01
191 singlet -69.320893 8.05 64950 153.967 5.64E-03 -8.59E-02 -7.49E-02 -1.25E-01 1.69E-01
192 singlet -69.320679 8.06 64997 153.855 7.40E-03 -1.83E-01 6.30E-02 -6.68E-03 1.93E-01
193 singlet -69.320409 8.07 65056 153.715 1.69E-03 -3.57E-02 1.20E-02 -8.46E-02 9.27E-02
194 singlet -69.320345 8.07 65070 153.682 9.96E-03 -1.70E-01 -1.15E-01 8.96E-02 2.24E-01
195 singlet -69.319991 8.08 65148 153.499 1.98E-02 -2.34E-01 1.65E-01 1.33E-01 3.16E-01
196 singlet -69.319781 8.08 65194 153.390 3.53E-02 -3.42E-01 2.24E-01 1.03E-01 4.22E-01
197 singlet -69.319552 8.09 65244 153.272 6.03E-02 -2.85E-01 3.58E-01 3.08E-01 5.52E-01
198 singlet -69.319148 8.10 65333 153.064 8.16E-02 -3.16E-01 5.12E-01 2.18E-01 6.41E-01
199 singlet -69.318502 8.12 65474 152.733 5.47E-02 -1.93E-01 4.54E-01 1.75E-01 5.24E-01
200 singlet -69.318369 8.12 65504 152.665 6.50E-03 -1.15E-01 1.37E-01 -2.34E-02 1.80E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.69Osc. strength : 2.34E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2219 101a -2.3737 45.87
97a -7.2219 102a -2.0639 6.14
97a -7.2219 103a -1.7089 17.99
97a -7.2219 104a -1.6235 10.05
99a -7.1774 101a -2.3737 10.89
99a -7.1774 103a -1.7089 2.73
100a -7.0485 101a -2.3737 2.24

2 singlet∆E (eV): 3.71Osc. strength : 8.55E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2219 101a -2.3737 4.78
97a -7.2219 103a -1.7089 1.1
98a -7.1959 101a -2.3737 42
98a -7.1959 102a -2.0639 8.7
98a -7.1959 103a -1.7089 3.52
98a -7.1959 104a -1.6235 21.36
99a -7.1774 101a -2.3737 8.23
99a -7.1774 102a -2.0639 2.82
99a -7.1774 104a -1.6235 6.27

3 singlet∆E (eV): 3.93Osc. strength : 1.38E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4150 102a -2.0639 1.17
97a -7.2219 101a -2.3737 2.56
100a -7.0485 101a -2.3737 90.19
100a -7.0485 103a -1.7089 1.16

4 singlet∆E (eV): 4.03Osc. strength : 1.76E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4150 102a -2.0639 3.07
97a -7.2219 101a -2.3737 6.18
98a -7.1959 101a -2.3737 18.44
99a -7.1774 101a -2.3737 63.34
99a -7.1774 102a -2.0639 1.25
99a -7.1774 103a -1.7089 2.39
100a -7.0485 101a -2.3737 1.26

5 singlet∆E (eV): 4.14Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4150 101a -2.3737 14.98
96a -7.4150 103a -1.7089 1.72
97a -7.2219 101a -2.3737 1.49
97a -7.2219 103a -1.7089 5.41
100a -7.0485 102a -2.0639 69.07
100a -7.0485 104a -1.6235 1.53

6 singlet∆E (eV): 4.19Osc. strength : 3.48E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4150 101a -2.3737 4.7
97a -7.2219 101a -2.3737 15.22
97a -7.2219 102a -2.0639 13.91
97a -7.2219 103a -1.7089 36.44
97a -7.2219 104a -1.6235 6.78
99a -7.1774 102a -2.0639 9.97
99a -7.1774 103a -1.7089 5.11
99a -7.1774 104a -1.6235 1.84
100a -7.0485 102a -2.0639 2.23
100a -7.0485 103a -1.7089 1.33

7 singlet∆E (eV): 4.21Osc. strength : 7.98E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2219 102a -2.0639 1.62
97a -7.2219 104a -1.6235 1.16
98a -7.1959 101a -2.3737 9.61
98a -7.1959 102a -2.0639 15.68
98a -7.1959 103a -1.7089 15.26
98a -7.1959 104a -1.6235 30.18
99a -7.1774 101a -2.3737 2.41
99a -7.1774 102a -2.0639 10.27
99a -7.1774 103a -1.7089 4.48
99a -7.1774 104a -1.6235 8.03

8 singlet∆E (eV): 4.26Osc. strength : 6.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4150 101a -2.3737 20.75
97a -7.2219 101a -2.3737 1.13
97a -7.2219 102a -2.0639 6.66
97a -7.2219 103a -1.7089 2.52
98a -7.1959 101a -2.3737 1.13
98a -7.1959 102a -2.0639 14.91
98a -7.1959 104a -1.6235 1.27
99a -7.1774 101a -2.3737 1.02
99a -7.1774 102a -2.0639 28.61
100a -7.0485 102a -2.0639 17.38

9 singlet∆E (eV): 4.39Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6091 101a -2.3737 8.54
96a -7.4150 101a -2.3737 48.62
97a -7.2219 102a -2.0639 2.62
98a -7.1959 102a -2.0639 6.47
99a -7.1774 102a -2.0639 24.04
100a -7.0485 102a -2.0639 6.53

10 singlet∆E (eV): 4.48Osc. strength : 4.76E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6091 101a -2.3737 88.27
96a -7.4150 101a -2.3737 2.13
99a -7.1774 102a -2.0639 5.56

11 singlet∆E (eV): 4.50Osc. strength : 3.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2219 101a -2.3737 1.22
98a -7.1959 101a -2.3737 23.92
98a -7.1959 102a -2.0639 50.27
98a -7.1959 103a -1.7089 1.51
98a -7.1959 104a -1.6235 4.08
99a -7.1774 101a -2.3737 6.44
99a -7.1774 102a -2.0639 9.88
99a -7.1774 104a -1.6235 1.21

12 singlet∆E (eV): 4.52Osc. strength : 1.28E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4150 102a -2.0639 70.59
96a -7.4150 104a -1.6235 1.09
97a -7.2219 101a -2.3737 2.28
97a -7.2219 102a -2.0639 5.14
98a -7.1959 101a -2.3737 1.41
99a -7.1774 103a -1.7089 2.22
100a -7.0485 101a -2.3737 2.92
100a -7.0485 103a -1.7089 7.06
100a -7.0485 104a -1.6235 1.25

13 singlet∆E (eV): 4.56Osc. strength : 5.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4150 102a -2.0639 6.04
97a -7.2219 101a -2.3737 17.69
97a -7.2219 102a -2.0639 61.75
97a -7.2219 103a -1.7089 3.69
97a -7.2219 104a -1.6235 1.08
99a -7.1774 101a -2.3737 2.76
99a -7.1774 102a -2.0639 3.94
100a -7.0485 103a -1.7089 1.87

14 singlet∆E (eV): 4.70Osc. strength : 1.28E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4150 102a -2.0639 8.75
97a -7.2219 103a -1.7089 2.73
99a -7.1774 103a -1.7089 1.27
100a -7.0485 103a -1.7089 82.46

15 singlet∆E (eV): 4.76Osc. strength : 8.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6091 102a -2.0639 81.61
96a -7.4150 102a -2.0639 1.05
97a -7.2219 103a -1.7089 1.24
98a -7.1959 103a -1.7089 2.07
99a -7.1774 103a -1.7089 7.45
100a -7.0485 104a -1.6235 4.26

16 singlet∆E (eV): 4.81Osc. strength : 3.60E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6091 102a -2.0639 14.88
96a -7.4150 102a -2.0639 3.95
97a -7.2219 103a -1.7089 3.24
97a -7.2219 104a -1.6235 1.01
98a -7.1959 103a -1.7089 4.75
99a -7.1774 103a -1.7089 18.98
99a -7.1774 104a -1.6235 2.17
100a -7.0485 104a -1.6235 46.8

17 singlet∆E (eV): 4.86Osc. strength : 1.65E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6091 102a -2.0639 1.73
96a -7.4150 102a -2.0639 1.12
97a -7.2219 103a -1.7089 2.22
97a -7.2219 104a -1.6235 1.02
98a -7.1959 103a -1.7089 9.38
98a -7.1959 104a -1.6235 3.33
99a -7.1774 103a -1.7089 35.3
99a -7.1774 104a -1.6235 8.94
100a -7.0485 103a -1.7089 1.68
100a -7.0485 104a -1.6235 29.68

18 singlet∆E (eV): 5.01Osc. strength : 1.20E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4150 103a -1.7089 7.17
97a -7.2219 104a -1.6235 3.95
98a -7.1959 104a -1.6235 13.77
99a -7.1774 103a -1.7089 1.79
99a -7.1774 104a -1.6235 58.6
100a -7.0485 104a -1.6235 10.96

19 singlet∆E (eV): 5.04Osc. strength : 3.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.1959 103a -1.7089 60.59
98a -7.1959 104a -1.6235 22.71
99a -7.1774 103a -1.7089 11.62
99a -7.1774 104a -1.6235 2.34

20 singlet∆E (eV): 5.10Osc. strength : 7.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4150 103a -1.7089 14.61
97a -7.2219 103a -1.7089 18.82
97a -7.2219 104a -1.6235 54.55
99a -7.1774 104a -1.6235 7.6

21 singlet∆E (eV): 5.12Osc. strength : 2.53E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6091 103a -1.7089 1.55
96a -7.4150 101a -2.3737 2.58
96a -7.4150 103a -1.7089 66.52
96a -7.4150 104a -1.6235 1.08
97a -7.2219 103a -1.7089 1.66
97a -7.2219 104a -1.6235 17.35
99a -7.1774 103a -1.7089 1.2
100a -7.0485 104a -1.6235 1.07

22 singlet∆E (eV): 5.20Osc. strength : 2.47E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.6239 101a -2.3737 3.34
96a -7.4150 104a -1.6235 88.22
99a -7.1774 103a -1.7089 1.23

23 singlet∆E (eV): 5.24Osc. strength : 2.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6091 103a -1.7089 84.52
95a -7.6091 105a -0.6492 2.32
95a -7.6091 106a -0.5700 1.11
100a -7.0485 105a -0.6492 2.12
100a -7.0485 106a -0.5700 2.13

24 singlet∆E (eV): 5.30Osc. strength : 3.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6091 103a -1.7089 9.97
95a -7.6091 104a -1.6235 18.81
95a -7.6091 105a -0.6492 14.72
95a -7.6091 106a -0.5700 7.8
96a -7.4150 105a -0.6492 3.95
97a -7.2219 106a -0.5700 1.34
98a -7.1959 105a -0.6492 1.04
98a -7.1959 106a -0.5700 2.04
99a -7.1774 105a -0.6492 3.51
99a -7.1774 106a -0.5700 6.4

25 singlet∆E (eV): 5.39Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6091 103a -1.7089 1.21
95a -7.6091 104a -1.6235 79.66
95a -7.6091 105a -0.6492 4.29
95a -7.6091 106a -0.5700 2.51
99a -7.1774 106a -0.5700 1.72
100a -7.0485 105a -0.6492 1.62
100a -7.0485 106a -0.5700 4.41

26 singlet∆E (eV): 5.48Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4287 102a -2.0639 1.53
92a -9.3768 101a -2.3737 1.62
92a -9.3768 102a -2.0639 1.13
93a -8.8040 102a -2.0639 1.61
94a -8.6239 101a -2.3737 82.34
96a -7.4150 104a -1.6235 3.37

27 singlet∆E (eV): 5.56Osc. strength : 2.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4287 101a -2.3737 1
91a -9.4287 102a -2.0639 5.98
92a -9.3768 101a -2.3737 28.85
92a -9.3768 102a -2.0639 27.78
92a -9.3768 103a -1.7089 6.4
92a -9.3768 104a -1.6235 4.43
93a -8.8040 101a -2.3737 15.78
94a -8.6239 101a -2.3737 1.97
94a -8.6239 102a -2.0639 3.11

28 singlet∆E (eV): 5.59Osc. strength : 6.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4287 101a -2.3737 35.45
91a -9.4287 102a -2.0639 14.07
91a -9.4287 103a -1.7089 10.53
92a -9.3768 102a -2.0639 15.02
93a -8.8040 101a -2.3737 18.01

29 singlet∆E (eV): 5.60Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4287 101a -2.3737 6.5
91a -9.4287 102a -2.0639 10.33
91a -9.4287 103a -1.7089 2.11
92a -9.3768 101a -2.3737 10.03
92a -9.3768 103a -1.7089 2.31
93a -8.8040 101a -2.3737 54.63
94a -8.6239 101a -2.3737 2.81
94a -8.6239 102a -2.0639 2.93

30 singlet∆E (eV): 5.78Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.6239 102a -2.0639 5.47
95a -7.6091 105a -0.6492 2.16
96a -7.4150 105a -0.6492 2.06
98a -7.1959 105a -0.6492 1.48
99a -7.1774 105a -0.6492 6.91
100a -7.0485 105a -0.6492 70.9
100a -7.0485 106a -0.5700 5.4

31 singlet∆E (eV): 5.81Osc. strength : 2.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8040 101a -2.3737 2.58
93a -8.8040 103a -1.7089 2.19
94a -8.6239 102a -2.0639 76.3
94a -8.6239 104a -1.6235 1.67
99a -7.1774 105a -0.6492 4.6
100a -7.0485 105a -0.6492 3.32

32 singlet∆E (eV): 5.82Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4150 108a -0.1131 4.08
98a -7.1959 106a -0.5700 1.62
99a -7.1774 106a -0.5700 6.78
99a -7.1774 107a -0.4026 2.45
100a -7.0485 106a -0.5700 24.74
100a -7.0485 107a -0.4026 47.88
100a -7.0485 108a -0.1131 3.42

33 singlet∆E (eV): 5.91Osc. strength : 3.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8040 102a -2.0639 3.8
97a -7.2219 106a -0.5700 1.39
97a -7.2219 107a -0.4026 4.67
97a -7.2219 108a -0.1131 6.2
97a -7.2219 110a 0.1143 2.72
98a -7.1959 106a -0.5700 1.4
98a -7.1959 107a -0.4026 10.9
98a -7.1959 108a -0.1131 14.04
98a -7.1959 109a 0.0758 4.6
99a -7.1774 105a -0.6492 1.82

34 singlet∆E (eV): 5.92Osc. strength : 9.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8040 102a -2.0639 3
97a -7.2219 106a -0.5700 3.98
97a -7.2219 107a -0.4026 14.13
97a -7.2219 108a -0.1131 3.24
97a -7.2219 110a 0.1143 3.8
98a -7.1959 106a -0.5700 9.48
98a -7.1959 107a -0.4026 23.86
98a -7.1959 108a -0.1131 8.61
98a -7.1959 109a 0.0758 3.21
99a -7.1774 105a -0.6492 2

35 singlet∆E (eV): 5.92Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8040 102a -2.0639 63.84
93a -8.8040 103a -1.7089 2
93a -8.8040 104a -1.6235 3.4
94a -8.6239 103a -1.7089 11.62
97a -7.2219 107a -0.4026 1.27
99a -7.1774 105a -0.6492 1.31
99a -7.1774 106a -0.5700 1.69
99a -7.1774 107a -0.4026 2.02
100a -7.0485 106a -0.5700 1.13
100a -7.0485 107a -0.4026 1.35

36 singlet∆E (eV): 5.93Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8040 102a -2.0639 2.36
95a -7.6091 106a -0.5700 1.88
96a -7.4150 107a -0.4026 1.4
97a -7.2219 106a -0.5700 4.79
97a -7.2219 107a -0.4026 7.64
97a -7.2219 108a -0.1131 1.69
97a -7.2219 110a 0.1143 1.14
98a -7.1959 105a -0.6492 2.35
98a -7.1959 106a -0.5700 2.88
99a -7.1774 105a -0.6492 13.68

37 singlet∆E (eV): 5.93Osc. strength : 4.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8040 102a -2.0639 2.04
94a -8.6239 102a -2.0639 1.21
95a -7.6091 105a -0.6492 2.11
95a -7.6091 106a -0.5700 4.71
96a -7.4150 107a -0.4026 1.27
97a -7.2219 105a -0.6492 3.84
97a -7.2219 106a -0.5700 6.48
97a -7.2219 107a -0.4026 14.51
97a -7.2219 108a -0.1131 4.76
97a -7.2219 110a 0.1143 2.08

38 singlet∆E (eV): 5.99Osc. strength : 9.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6091 105a -0.6492 2.3
96a -7.4150 105a -0.6492 1.56
96a -7.4150 106a -0.5700 3.85
96a -7.4150 107a -0.4026 1.75
96a -7.4150 108a -0.1131 1.56
97a -7.2219 107a -0.4026 2.51
98a -7.1959 106a -0.5700 1.74
98a -7.1959 107a -0.4026 8.12
99a -7.1774 105a -0.6492 5.91
99a -7.1774 106a -0.5700 9.63

39 singlet∆E (eV): 6.04Osc. strength : 3.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.1959 105a -0.6492 81.45
99a -7.1774 105a -0.6492 17.52

40 singlet∆E (eV): 6.06Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4150 106a -0.5700 6.81
96a -7.4150 107a -0.4026 24.15
96a -7.4150 108a -0.1131 2.16
97a -7.2219 107a -0.4026 1.9
98a -7.1959 107a -0.4026 2.92
98a -7.1959 108a -0.1131 1.78
99a -7.1774 107a -0.4026 7.73
99a -7.1774 108a -0.1131 6.77
99a -7.1774 110a 0.1143 1.36
100a -7.0485 107a -0.4026 5.06

41 singlet∆E (eV): 6.09Osc. strength : 3.38E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2219 105a -0.6492 90.64
98a -7.1959 105a -0.6492 1.29
99a -7.1774 105a -0.6492 4.42

42 singlet∆E (eV): 6.11Osc. strength : 2.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4287 101a -2.3737 8.71
91a -9.4287 102a -2.0639 2.93
91a -9.4287 104a -1.6235 1.32
92a -9.3768 101a -2.3737 46.19
92a -9.3768 102a -2.0639 18.84
92a -9.3768 103a -1.7089 3.37
92a -9.3768 104a -1.6235 8.87
93a -8.8040 103a -1.7089 1.55
94a -8.6239 103a -1.7089 1.67
94a -8.6239 104a -1.6235 2.39

43 singlet∆E (eV): 6.14Osc. strength : 2.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4287 101a -2.3737 3
91a -9.4287 102a -2.0639 1.34
95a -7.6091 105a -0.6492 3.4
95a -7.6091 106a -0.5700 5.6
96a -7.4150 105a -0.6492 65.48
99a -7.1774 105a -0.6492 1.87
99a -7.1774 106a -0.5700 8.35
99a -7.1774 107a -0.4026 1.52
100a -7.0485 106a -0.5700 1.15

44 singlet∆E (eV): 6.16Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4287 101a -2.3737 20.76
91a -9.4287 102a -2.0639 13.75
91a -9.4287 103a -1.7089 5.93
91a -9.4287 104a -1.6235 2.14
92a -9.3768 101a -2.3737 3.56
92a -9.3768 102a -2.0639 1.54
92a -9.3768 103a -1.7089 1.77
93a -8.8040 103a -1.7089 2.21
94a -8.6239 103a -1.7089 2.21
94a -8.6239 104a -1.6235 2

45 singlet∆E (eV): 6.16Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4287 101a -2.3737 13.34
91a -9.4287 102a -2.0639 7.95
91a -9.4287 103a -1.7089 3.67
91a -9.4287 104a -1.6235 1.22
92a -9.3768 101a -2.3737 1.83
94a -8.6239 103a -1.7089 1.22
96a -7.4150 105a -0.6492 6.63
97a -7.2219 106a -0.5700 1.11
98a -7.1959 106a -0.5700 40.42
98a -7.1959 107a -0.4026 5.43

46 singlet∆E (eV): 6.18Osc. strength : 3.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2219 106a -0.5700 72.2
97a -7.2219 107a -0.4026 11
97a -7.2219 110a 0.1143 1.63
98a -7.1959 106a -0.5700 8.07

47 singlet∆E (eV): 6.22Osc. strength : 8.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6091 105a -0.6492 4.88
96a -7.4150 106a -0.5700 66.4
96a -7.4150 107a -0.4026 5.82
98a -7.1959 106a -0.5700 1.6
99a -7.1774 106a -0.5700 5.32
99a -7.1774 107a -0.4026 1.5
100a -7.0485 106a -0.5700 3.72
100a -7.0485 108a -0.1131 3.53

48 singlet∆E (eV): 6.27Osc. strength : 7.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4287 101a -2.3737 3.96
91a -9.4287 102a -2.0639 1.2
93a -8.8040 102a -2.0639 2
93a -8.8040 104a -1.6235 2.46
94a -8.6239 103a -1.7089 44.09
94a -8.6239 104a -1.6235 35.79

49 singlet∆E (eV): 6.31Osc. strength : 9.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.3768 101a -2.3737 1.65
93a -8.8040 102a -2.0639 2.13
93a -8.8040 103a -1.7089 4.91
93a -8.8040 104a -1.6235 2.67
94a -8.6239 103a -1.7089 17.06
94a -8.6239 104a -1.6235 16.77
96a -7.4150 107a -0.4026 4.9
98a -7.1959 108a -0.1131 1.52
99a -7.1774 108a -0.1131 2.67
100a -7.0485 107a -0.4026 2.87

50 singlet∆E (eV): 6.32Osc. strength : 3.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8040 102a -2.0639 1.28
93a -8.8040 103a -1.7089 3.43
93a -8.8040 104a -1.6235 3.48
94a -8.6239 103a -1.7089 9.22
94a -8.6239 104a -1.6235 22.78
96a -7.4150 106a -0.5700 1.18
96a -7.4150 107a -0.4026 6.2
98a -7.1959 108a -0.1131 1.16
99a -7.1774 108a -0.1131 4.05
99a -7.1774 109a 0.0758 1.41

51 singlet∆E (eV): 6.40Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8040 103a -1.7089 22.17
93a -8.8040 104a -1.6235 1.44
94a -8.6239 104a -1.6235 4.12
95a -7.6091 106a -0.5700 4.17
95a -7.6091 107a -0.4026 39.52
95a -7.6091 109a 0.0758 6.24
96a -7.4150 107a -0.4026 3.63
97a -7.2219 107a -0.4026 1.35
97a -7.2219 110a 0.1143 1.31
99a -7.1774 108a -0.1131 1.36

52 singlet∆E (eV): 6.41Osc. strength : 6.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4287 101a -2.3737 1.17
92a -9.3768 102a -2.0639 2.11
93a -8.8040 103a -1.7089 34.85
93a -8.8040 104a -1.6235 2.74
94a -8.6239 104a -1.6235 3.78
95a -7.6091 106a -0.5700 3.45
95a -7.6091 107a -0.4026 14.45
95a -7.6091 109a 0.0758 1.95
96a -7.4150 107a -0.4026 1.77
96a -7.4150 108a -0.1131 2.11

53 singlet∆E (eV): 6.42Osc. strength : 5.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8040 103a -1.7089 7.88
95a -7.6091 107a -0.4026 5.74
96a -7.4150 107a -0.4026 2.38
96a -7.4150 108a -0.1131 5.45
96a -7.4150 110a 0.1143 1.01
97a -7.2219 107a -0.4026 2.81
98a -7.1959 108a -0.1131 2.85
98a -7.1959 109a 0.0758 1.4
99a -7.1774 107a -0.4026 10.13
99a -7.1774 110a 0.1143 4.89

54 singlet∆E (eV): 6.43Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8040 103a -1.7089 1.53
98a -7.1959 106a -0.5700 1.08
98a -7.1959 107a -0.4026 36.62
98a -7.1959 108a -0.1131 22.22
98a -7.1959 109a 0.0758 1.97
98a -7.1959 110a 0.1143 2.09
98a -7.1959 111a 0.3942 1.99
98a -7.1959 114a 0.6044 2.45
99a -7.1774 107a -0.4026 1.79
99a -7.1774 108a -0.1131 10.85

55 singlet∆E (eV): 6.47Osc. strength : 3.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4287 103a -1.7089 2.27
92a -9.3768 102a -2.0639 8.05
92a -9.3768 103a -1.7089 3.33
92a -9.3768 104a -1.6235 9.84
93a -8.8040 104a -1.6235 16.68
95a -7.6091 107a -0.4026 1.08
97a -7.2219 107a -0.4026 14.52
97a -7.2219 108a -0.1131 7.43
97a -7.2219 110a 0.1143 9.86
97a -7.2219 111a 0.3942 1.18

56 singlet∆E (eV): 6.49Osc. strength : 5.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4287 103a -1.7089 7.09
92a -9.3768 102a -2.0639 10.14
92a -9.3768 103a -1.7089 3.23
92a -9.3768 104a -1.6235 16.34
93a -8.8040 103a -1.7089 1.35
95a -7.6091 105a -0.6492 3.54
95a -7.6091 107a -0.4026 4.28
96a -7.4150 106a -0.5700 2.35
96a -7.4150 107a -0.4026 11.59
97a -7.2219 107a -0.4026 5.46

57 singlet∆E (eV): 6.49Osc. strength : 4.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4287 103a -1.7089 1.8
92a -9.3768 102a -2.0639 3.8
92a -9.3768 103a -1.7089 1.6
92a -9.3768 104a -1.6235 6.04
93a -8.8040 103a -1.7089 4.39
93a -8.8040 104a -1.6235 2.26
95a -7.6091 107a -0.4026 1.4
96a -7.4150 107a -0.4026 8.98
96a -7.4150 108a -0.1131 1.73
97a -7.2219 107a -0.4026 2.43

58 singlet∆E (eV): 6.50Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4287 102a -2.0639 33.75
91a -9.4287 103a -1.7089 35.78
91a -9.4287 104a -1.6235 7.86
92a -9.3768 103a -1.7089 11.63
93a -8.8040 104a -1.6235 1.95

59 singlet∆E (eV): 6.51Osc. strength : 5.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.6553 101a -2.3737 1.38
93a -8.8040 103a -1.7089 1.16
93a -8.8040 104a -1.6235 1.29
95a -7.6091 107a -0.4026 1.39
96a -7.4150 107a -0.4026 8.05
96a -7.4150 110a 0.1143 1.25
96a -7.4150 111a 0.3942 1.44
97a -7.2219 107a -0.4026 8.72
97a -7.2219 108a -0.1131 13.51
97a -7.2219 110a 0.1143 3.07

60 singlet∆E (eV): 6.52Osc. strength : 9.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5260 101a -2.3737 1.17
90a -9.6553 101a -2.3737 37.31
92a -9.3768 102a -2.0639 1.08
92a -9.3768 103a -1.7089 1.59
92a -9.3768 104a -1.6235 3.28
93a -8.8040 102a -2.0639 1.5
93a -8.8040 104a -1.6235 23.88
95a -7.6091 105a -0.6492 2.08
95a -7.6091 106a -0.5700 1.45
95a -7.6091 107a -0.4026 1

61 singlet∆E (eV): 6.52Osc. strength : 2.27E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.6553 101a -2.3737 31.95
91a -9.4287 102a -2.0639 1.48
91a -9.4287 104a -1.6235 1.8
92a -9.3768 102a -2.0639 2.01
92a -9.3768 103a -1.7089 5.29
92a -9.3768 104a -1.6235 6.1
93a -8.8040 102a -2.0639 2.41
93a -8.8040 104a -1.6235 26.04
95a -7.6091 105a -0.6492 5.09
99a -7.1774 108a -0.1131 1.36

62 singlet∆E (eV): 6.54Osc. strength : 6.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4150 108a -0.1131 7.87
96a -7.4150 109a 0.0758 5.7
97a -7.2219 109a 0.0758 1.18
98a -7.1959 109a 0.0758 3.19
98a -7.1959 110a 0.1143 1.82
99a -7.1774 109a 0.0758 16.05
99a -7.1774 110a 0.1143 5.8
100a -7.0485 107a -0.4026 2.93
100a -7.0485 108a -0.1131 1.49
100a -7.0485 110a 0.1143 30.77

63 singlet∆E (eV): 6.57Osc. strength : 2.40E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.6553 101a -2.3737 22.24
93a -8.8040 103a -1.7089 1.65
95a -7.6091 105a -0.6492 19.39
95a -7.6091 106a -0.5700 6.8
95a -7.6091 108a -0.1131 6.29
95a -7.6091 110a 0.1143 2.1
95a -7.6091 117a 0.7966 1.27
96a -7.4150 106a -0.5700 5.19
96a -7.4150 107a -0.4026 1.92
96a -7.4150 108a -0.1131 2.69

64 singlet∆E (eV): 6.59Osc. strength : 5.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.6553 101a -2.3737 1.15
95a -7.6091 105a -0.6492 4.22
96a -7.4150 107a -0.4026 1.68
96a -7.4150 108a -0.1131 1.66
96a -7.4150 109a 0.0758 1.63
96a -7.4150 110a 0.1143 1.41
97a -7.2219 110a 0.1143 2.95
98a -7.1959 109a 0.0758 4.12
98a -7.1959 110a 0.1143 6.59
99a -7.1774 109a 0.0758 14.66

65 singlet∆E (eV): 6.63Osc. strength : 8.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8040 104a -1.6235 2.25
97a -7.2219 108a -0.1131 12.73
97a -7.2219 110a 0.1143 16.23
97a -7.2219 111a 0.3942 1.14
97a -7.2219 112a 0.4658 2.77
97a -7.2219 115a 0.7399 1.35
98a -7.1959 108a -0.1131 2.96
98a -7.1959 109a 0.0758 12.44
98a -7.1959 110a 0.1143 3.68
98a -7.1959 111a 0.3942 8.01

66 singlet∆E (eV): 6.64Osc. strength : 3.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2219 108a -0.1131 16.84
97a -7.2219 109a 0.0758 2.51
97a -7.2219 110a 0.1143 23.09
97a -7.2219 112a 0.4658 2.25
97a -7.2219 113a 0.5391 1.16
97a -7.2219 115a 0.7399 1.98
98a -7.1959 108a -0.1131 2.93
98a -7.1959 109a 0.0758 10.27
98a -7.1959 110a 0.1143 2.72
98a -7.1959 111a 0.3942 8.59

67 singlet∆E (eV): 6.67Osc. strength : 8.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4150 108a -0.1131 34.46
96a -7.4150 109a 0.0758 2.42
96a -7.4150 110a 0.1143 5.19
96a -7.4150 116a 0.7607 1.14
99a -7.1774 109a 0.0758 4.71
99a -7.1774 110a 0.1143 1.16
99a -7.1774 112a 0.4658 4.2
99a -7.1774 114a 0.6044 1.14
100a -7.0485 109a 0.0758 5.52
100a -7.0485 110a 0.1143 5.14

68 singlet∆E (eV): 6.70Osc. strength : 2.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2219 108a -0.1131 4.01
97a -7.2219 110a 0.1143 3.96
97a -7.2219 112a 0.4658 4.42
97a -7.2219 113a 0.5391 2.99
97a -7.2219 115a 0.7399 61.76
97a -7.2219 117a 0.7966 3.93
97a -7.2219 121a 1.1502 1
99a -7.1774 115a 0.7399 6.21
100a -7.0485 115a 0.7399 1.63

69 singlet∆E (eV): 6.72Osc. strength : 7.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4150 108a -0.1131 3.3
96a -7.4150 109a 0.0758 1.03
96a -7.4150 110a 0.1143 1.87
96a -7.4150 116a 0.7607 1.13
97a -7.2219 108a -0.1131 1.51
97a -7.2219 110a 0.1143 1.34
98a -7.1959 108a -0.1131 2.63
98a -7.1959 109a 0.0758 16.67
98a -7.1959 112a 0.4658 1.21
98a -7.1959 114a 0.6044 2.44

70 singlet∆E (eV): 6.72Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4150 108a -0.1131 6.52
96a -7.4150 109a 0.0758 3.13
96a -7.4150 110a 0.1143 1.26
96a -7.4150 115a 0.7399 1.35
96a -7.4150 116a 0.7607 1.6
97a -7.2219 109a 0.0758 1.93
97a -7.2219 110a 0.1143 1.77
98a -7.1959 108a -0.1131 4.37
98a -7.1959 109a 0.0758 2.89
98a -7.1959 116a 0.7607 11.89

71 singlet∆E (eV): 6.76Osc. strength : 3.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4150 109a 0.0758 3.86
96a -7.4150 110a 0.1143 5.13
96a -7.4150 112a 0.4658 4.26
96a -7.4150 113a 0.5391 1.11
96a -7.4150 115a 0.7399 5.13
96a -7.4150 116a 0.7607 5.83
97a -7.2219 112a 0.4658 1.39
98a -7.1959 109a 0.0758 1.16
98a -7.1959 112a 0.4658 2.39
98a -7.1959 115a 0.7399 1.73

72 singlet∆E (eV): 6.77Osc. strength : 3.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.9342 101a -2.3737 80.84
90a -9.6553 102a -2.0639 10.59
95a -7.6091 106a -0.5700 1.96
95a -7.6091 108a -0.1131 1.31

73 singlet∆E (eV): 6.78Osc. strength : 3.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4150 116a 0.7607 1.13
97a -7.2219 109a 0.0758 2.68
98a -7.1959 108a -0.1131 4.11
98a -7.1959 109a 0.0758 2.57
98a -7.1959 110a 0.1143 45.19
98a -7.1959 111a 0.3942 1.2
98a -7.1959 113a 0.5391 4.14
98a -7.1959 115a 0.7399 1.11
98a -7.1959 116a 0.7607 4.58
98a -7.1959 117a 0.7966 1

74 singlet∆E (eV): 6.79Osc. strength : 4.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4150 108a -0.1131 1.89
97a -7.2219 108a -0.1131 2.08
97a -7.2219 109a 0.0758 56.97
97a -7.2219 110a 0.1143 1
97a -7.2219 112a 0.4658 10.77
97a -7.2219 114a 0.6044 1.96
97a -7.2219 115a 0.7399 4.8
98a -7.1959 110a 0.1143 3.24
99a -7.1774 109a 0.0758 4.13
99a -7.1774 112a 0.4658 2.2

75 singlet∆E (eV): 6.80Osc. strength : 2.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4150 108a -0.1131 2.54
96a -7.4150 109a 0.0758 1.76
96a -7.4150 115a 0.7399 3.29
96a -7.4150 116a 0.7607 3.87
98a -7.1959 109a 0.0758 2.67
98a -7.1959 110a 0.1143 2.88
98a -7.1959 115a 0.7399 2.45
99a -7.1774 109a 0.0758 9.83
99a -7.1774 111a 0.3942 2.79
99a -7.1774 115a 0.7399 7.76

76 singlet∆E (eV): 6.83Osc. strength : 6.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.9342 101a -2.3737 11.98
90a -9.6553 102a -2.0639 81.75

77 singlet∆E (eV): 6.85Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6091 106a -0.5700 1.19
95a -7.6091 108a -0.1131 2.51
96a -7.4150 109a 0.0758 3.27
96a -7.4150 110a 0.1143 29.21
96a -7.4150 116a 0.7607 4.55
98a -7.1959 110a 0.1143 3.05
98a -7.1959 111a 0.3942 1.77
98a -7.1959 113a 0.5391 1.33
99a -7.1774 110a 0.1143 1.51
99a -7.1774 111a 0.3942 4.61

78 singlet∆E (eV): 6.86Osc. strength : 7.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6091 105a -0.6492 1.07
95a -7.6091 106a -0.5700 3.25
95a -7.6091 107a -0.4026 1.9
96a -7.4150 109a 0.0758 18.21
96a -7.4150 111a 0.3942 3.99
96a -7.4150 115a 0.7399 2.66
98a -7.1959 111a 0.3942 1.57
98a -7.1959 115a 0.7399 1.85
99a -7.1774 109a 0.0758 2
99a -7.1774 111a 0.3942 5.92

79 singlet∆E (eV): 6.88Osc. strength : 1.39E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.6553 102a -2.0639 2.08
95a -7.6091 105a -0.6492 4.37
95a -7.6091 106a -0.5700 2.64
95a -7.6091 107a -0.4026 2.53
95a -7.6091 108a -0.1131 49.58
95a -7.6091 109a 0.0758 5.7
95a -7.6091 110a 0.1143 6.66
95a -7.6091 112a 0.4658 1.01
95a -7.6091 113a 0.5391 2.42
96a -7.4150 110a 0.1143 2.01

80 singlet∆E (eV): 6.92Osc. strength : 2.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6091 108a -0.1131 1.37
96a -7.4150 110a 0.1143 6.23
96a -7.4150 112a 0.4658 1.2
97a -7.2219 109a 0.0758 1.52
99a -7.1774 111a 0.3942 1.43
99a -7.1774 112a 0.4658 3.34
99a -7.1774 113a 0.5391 2.63
99a -7.1774 114a 0.6044 1.66
100a -7.0485 110a 0.1143 1.23
100a -7.0485 112a 0.4658 47.75

81 singlet∆E (eV): 6.93Osc. strength : 1.54E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6091 105a -0.6492 2.03
95a -7.6091 106a -0.5700 4.14
95a -7.6091 107a -0.4026 10.49
95a -7.6091 108a -0.1131 2.69
95a -7.6091 109a 0.0758 32.84
95a -7.6091 113a 0.5391 1.49
96a -7.4150 105a -0.6492 1.25
96a -7.4150 109a 0.0758 3.18
99a -7.1774 113a 0.5391 1.85
100a -7.0485 112a 0.4658 5.1

82 singlet∆E (eV): 6.95Osc. strength : 4.53E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.3768 103a -1.7089 1.81
92a -9.3768 104a -1.6235 1.38
95a -7.6091 105a -0.6492 2.03
95a -7.6091 106a -0.5700 17.44
95a -7.6091 108a -0.1131 6.47
95a -7.6091 109a 0.0758 13.34
96a -7.4150 105a -0.6492 2.83
96a -7.4150 108a -0.1131 3.55
96a -7.4150 109a 0.0758 1.2
98a -7.1959 112a 0.4658 1.24

83 singlet∆E (eV): 6.97Osc. strength : 4.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.3768 103a -1.7089 1.88
92a -9.3768 104a -1.6235 1.02
95a -7.6091 106a -0.5700 2.96
95a -7.6091 108a -0.1131 8.84
95a -7.6091 109a 0.0758 11.14
96a -7.4150 108a -0.1131 6.28
97a -7.2219 112a 0.4658 1.14
98a -7.1959 112a 0.4658 4.91
99a -7.1774 112a 0.4658 17.56
99a -7.1774 113a 0.5391 1.06

84 singlet∆E (eV): 6.97Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4287 103a -1.7089 11.22
91a -9.4287 104a -1.6235 1.94
92a -9.3768 103a -1.7089 45.85
92a -9.3768 104a -1.6235 28.76
95a -7.6091 109a 0.0758 2.18
100a -7.0485 113a 0.5391 2.81

85 singlet∆E (eV): 6.98Osc. strength : 2.89E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.3768 103a -1.7089 1.5
95a -7.6091 105a -0.6492 1.04
95a -7.6091 106a -0.5700 6.6
95a -7.6091 107a -0.4026 4.02
95a -7.6091 108a -0.1131 1.21
95a -7.6091 109a 0.0758 4.29
96a -7.4150 105a -0.6492 1.58
96a -7.4150 109a 0.0758 1.77
96a -7.4150 110a 0.1143 2.86
96a -7.4150 111a 0.3942 5.36

86 singlet∆E (eV): 6.99Osc. strength : 5.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2219 108a -0.1131 3.61
97a -7.2219 109a 0.0758 14.01
97a -7.2219 112a 0.4658 44.44
97a -7.2219 114a 0.6044 4.26
97a -7.2219 117a 0.7966 4.38
97a -7.2219 120a 1.0629 3.53
99a -7.1774 112a 0.4658 3.65
99a -7.1774 114a 0.6044 4.52
99a -7.1774 117a 0.7966 1.4
100a -7.0485 114a 0.6044 3.95

87 singlet∆E (eV): 7.00Osc. strength : 9.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4150 110a 0.1143 13.25
96a -7.4150 111a 0.3942 2.4
96a -7.4150 112a 0.4658 3.1
96a -7.4150 114a 0.6044 1.65
96a -7.4150 115a 0.7399 1.45
97a -7.2219 112a 0.4658 3.1
97a -7.2219 114a 0.6044 1.09
98a -7.1959 109a 0.0758 3.09
98a -7.1959 110a 0.1143 2.06
98a -7.1959 111a 0.3942 7.2

88 singlet∆E (eV): 7.02Osc. strength : 3.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4150 109a 0.0758 1.54
96a -7.4150 110a 0.1143 2.74
98a -7.1959 109a 0.0758 7.71
98a -7.1959 110a 0.1143 7.25
98a -7.1959 111a 0.3942 30.3
98a -7.1959 112a 0.4658 4.76
98a -7.1959 114a 0.6044 4.93
99a -7.1774 109a 0.0758 2.93
99a -7.1774 110a 0.1143 4.23
99a -7.1774 111a 0.3942 6.64

89 singlet∆E (eV): 7.05Osc. strength : 1.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.9342 102a -2.0639 1.16
91a -9.4287 103a -1.7089 10.02
91a -9.4287 104a -1.6235 76.67
92a -9.3768 103a -1.7089 3.18
92a -9.3768 104a -1.6235 6.08

90 singlet∆E (eV): 7.05Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6091 109a 0.0758 5.88
96a -7.4150 109a 0.0758 30.11
96a -7.4150 110a 0.1143 2.52
96a -7.4150 112a 0.4658 1.24
97a -7.2219 112a 0.4658 1.61
98a -7.1959 111a 0.3942 8.4
98a -7.1959 112a 0.4658 2.78
99a -7.1774 111a 0.3942 8.9
99a -7.1774 112a 0.4658 6.16
99a -7.1774 115a 0.7399 1.51

91 singlet∆E (eV): 7.07Osc. strength : 7.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.6085 102a -2.0639 1.16
89a -9.9342 102a -2.0639 88.91
95a -7.6091 110a 0.1143 4.16

92 singlet∆E (eV): 7.08Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.1959 108a -0.1131 3.61
98a -7.1959 109a 0.0758 4.39
98a -7.1959 111a 0.3942 9.7
98a -7.1959 112a 0.4658 12.95
98a -7.1959 114a 0.6044 32.12
98a -7.1959 116a 0.7607 1.38
98a -7.1959 118a 0.8792 6.03
98a -7.1959 128a 1.7574 1.15
99a -7.1774 111a 0.3942 4.5
99a -7.1774 112a 0.4658 2.18

93 singlet∆E (eV): 7.10Osc. strength : 2.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.2619 101a -2.3737 50.84
96a -7.4150 109a 0.0758 1.34
96a -7.4150 110a 0.1143 1.47
96a -7.4150 113a 0.5391 2.52
99a -7.1774 111a 0.3942 1.15
99a -7.1774 113a 0.5391 13.65
99a -7.1774 114a 0.6044 2.27
100a -7.0485 113a 0.5391 1.27
100a -7.0485 117a 0.7966 7.58
100a -7.0485 119a 1.0062 1.3

94 singlet∆E (eV): 7.11Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.2619 101a -2.3737 26.13
95a -7.6091 110a 0.1143 17.03
96a -7.4150 111a 0.3942 1.92
96a -7.4150 113a 0.5391 3.01
98a -7.1959 114a 0.6044 1.65
99a -7.1774 113a 0.5391 10.52
99a -7.1774 114a 0.6044 3.86
99a -7.1774 115a 0.7399 1.13
99a -7.1774 118a 0.8792 2
100a -7.0485 117a 0.7966 9.99

95 singlet∆E (eV): 7.12Osc. strength : 3.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.2619 101a -2.3737 14.7
89a -9.9342 102a -2.0639 3.92
95a -7.6091 105a -0.6492 1.68
95a -7.6091 108a -0.1131 3.6
95a -7.6091 110a 0.1143 36.69
95a -7.6091 111a 0.3942 1.89
95a -7.6091 113a 0.5391 1.74
96a -7.4150 110a 0.1143 2.77
98a -7.1959 113a 0.5391 6.84
99a -7.1774 113a 0.5391 4.53

96 singlet∆E (eV): 7.12Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6091 110a 0.1143 5.66
96a -7.4150 113a 0.5391 1.23
98a -7.1959 109a 0.0758 4.3
98a -7.1959 110a 0.1143 2.57
98a -7.1959 113a 0.5391 50.58
98a -7.1959 114a 0.6044 2.6
98a -7.1959 117a 0.7966 2.43
98a -7.1959 118a 0.8792 1.82
98a -7.1959 119a 1.0062 6.99
98a -7.1959 121a 1.1502 1.45

97 singlet∆E (eV): 7.13Osc. strength : 3.40E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4150 109a 0.0758 1.05
97a -7.2219 108a -0.1131 1.33
97a -7.2219 109a 0.0758 1.67
97a -7.2219 110a 0.1143 1.32
97a -7.2219 111a 0.3942 47.74
97a -7.2219 112a 0.4658 3.52
97a -7.2219 114a 0.6044 17.98
97a -7.2219 116a 0.7607 1.57
97a -7.2219 118a 0.8792 1.91
97a -7.2219 119a 1.0062 1.89

98 singlet∆E (eV): 7.16Osc. strength : 5.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6091 110a 0.1143 2.45
96a -7.4150 110a 0.1143 2.71
96a -7.4150 111a 0.3942 9.6
96a -7.4150 113a 0.5391 2.03
97a -7.2219 110a 0.1143 1.62
97a -7.2219 111a 0.3942 6.67
97a -7.2219 112a 0.4658 1.24
97a -7.2219 114a 0.6044 2.3
98a -7.1959 113a 0.5391 1.09
98a -7.1959 114a 0.6044 10.5

99 singlet∆E (eV): 7.19Osc. strength : 4.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6091 110a 0.1143 3.61
96a -7.4150 109a 0.0758 1.62
96a -7.4150 110a 0.1143 1.65
96a -7.4150 111a 0.3942 3.99
96a -7.4150 113a 0.5391 1.8
97a -7.2219 113a 0.5391 1.77
97a -7.2219 118a 0.8792 1.57
99a -7.1774 109a 0.0758 1
99a -7.1774 110a 0.1143 1.71
99a -7.1774 111a 0.3942 9.97

100 singlet∆E (eV): 7.21Osc. strength : 5.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.6553 105a -0.6492 2.83
94a -8.6239 105a -0.6492 39.89
94a -8.6239 106a -0.5700 1.27
96a -7.4150 113a 0.5391 1.26
96a -7.4150 114a 0.6044 2.21
97a -7.2219 110a 0.1143 1.52
97a -7.2219 111a 0.3942 4.72
97a -7.2219 113a 0.5391 1.16
97a -7.2219 114a 0.6044 4.47
99a -7.1774 117a 0.7966 2.68

101 singlet∆E (eV): 7.21Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.6553 105a -0.6492 2.58
94a -8.6239 105a -0.6492 45.6
96a -7.4150 111a 0.3942 1.68
96a -7.4150 112a 0.4658 1.4
96a -7.4150 113a 0.5391 1.43
96a -7.4150 114a 0.6044 1.65
97a -7.2219 111a 0.3942 3.79
97a -7.2219 114a 0.6044 4.76
99a -7.1774 117a 0.7966 1.71
99a -7.1774 118a 0.8792 3.09

102 singlet∆E (eV): 7.22Osc. strength : 4.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4150 114a 0.6044 2.96
97a -7.2219 109a 0.0758 2.95
97a -7.2219 110a 0.1143 2.76
97a -7.2219 111a 0.3942 13.74
97a -7.2219 113a 0.5391 2.67
97a -7.2219 114a 0.6044 32.48
97a -7.2219 116a 0.7607 1.03
97a -7.2219 117a 0.7966 1.03
97a -7.2219 118a 0.8792 1.13
97a -7.2219 122a 1.3408 1.17

103 singlet∆E (eV): 7.23Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6091 110a 0.1143 1.68
95a -7.6091 111a 0.3942 2.12
96a -7.4150 109a 0.0758 1.53
96a -7.4150 110a 0.1143 4.37
96a -7.4150 111a 0.3942 37.45
96a -7.4150 113a 0.5391 3.44
96a -7.4150 114a 0.6044 4.51
97a -7.2219 111a 0.3942 1.03
97a -7.2219 114a 0.6044 1.75
97a -7.2219 118a 0.8792 1.11

104 singlet∆E (eV): 7.25Osc. strength : 2.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4150 111a 0.3942 2.4
96a -7.4150 112a 0.4658 19.09
96a -7.4150 114a 0.6044 12.4
97a -7.2219 113a 0.5391 2.71
97a -7.2219 117a 0.7966 2.2
97a -7.2219 118a 0.8792 4.03
98a -7.1959 114a 0.6044 1.23
98a -7.1959 117a 0.7966 4.4
99a -7.1774 112a 0.4658 5.79
99a -7.1774 114a 0.6044 1.37

105 singlet∆E (eV): 7.27Osc. strength : 7.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5260 101a -2.3737 1.23
90a -9.6553 103a -1.7089 53.75
90a -9.6553 106a -0.5700 7.77
94a -8.6239 106a -0.5700 18.27
97a -7.2219 118a 0.8792 1.03
98a -7.1959 112a 0.4658 2.88

106 singlet∆E (eV): 7.27Osc. strength : 2.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.6553 103a -1.7089 4.45
94a -8.6239 106a -0.5700 1.74
97a -7.2219 112a 0.4658 1.06
98a -7.1959 109a 0.0758 1.2
98a -7.1959 112a 0.4658 40.27
98a -7.1959 113a 0.5391 3.77
98a -7.1959 114a 0.6044 9.64
98a -7.1959 115a 0.7399 1.16
98a -7.1959 116a 0.7607 1.21
98a -7.1959 117a 0.7966 8.22

107 singlet∆E (eV): 7.28Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4150 112a 0.4658 5.15
96a -7.4150 114a 0.6044 1.15
97a -7.2219 109a 0.0758 1.68
97a -7.2219 110a 0.1143 1.44
97a -7.2219 111a 0.3942 1.81
97a -7.2219 113a 0.5391 14.68
97a -7.2219 114a 0.6044 3.71
97a -7.2219 115a 0.7399 1.2
97a -7.2219 117a 0.7966 4.37
97a -7.2219 118a 0.8792 29.98

108 singlet∆E (eV): 7.31Osc. strength : 2.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.6553 103a -1.7089 22.95
93a -8.8040 105a -0.6492 5.09
93a -8.8040 106a -0.5700 1.08
94a -8.6239 106a -0.5700 38.32
94a -8.6239 107a -0.4026 4.14
95a -7.6091 111a 0.3942 12.57
96a -7.4150 112a 0.4658 1.47

109 singlet∆E (eV): 7.32Osc. strength : 6.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.6553 103a -1.7089 4.21
93a -8.8040 105a -0.6492 8.49
94a -8.6239 106a -0.5700 15.35
94a -8.6239 107a -0.4026 1.83
95a -7.6091 111a 0.3942 21.94
95a -7.6091 112a 0.4658 1.49
95a -7.6091 113a 0.5391 4.16
96a -7.4150 112a 0.4658 11.28
96a -7.4150 114a 0.6044 3.87
98a -7.1959 117a 0.7966 1.16

110 singlet∆E (eV): 7.33Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6091 111a 0.3942 3.78
96a -7.4150 112a 0.4658 3.64
96a -7.4150 113a 0.5391 1.78
96a -7.4150 117a 0.7966 1.06
97a -7.2219 117a 0.7966 1.29
97a -7.2219 118a 0.8792 1.77
98a -7.1959 111a 0.3942 6.04
98a -7.1959 112a 0.4658 6.17
98a -7.1959 113a 0.5391 1.98
98a -7.1959 114a 0.6044 2.08

111 singlet∆E (eV): 7.33Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.6553 105a -0.6492 1.35
93a -8.8040 105a -0.6492 16.71
95a -7.6091 111a 0.3942 2.91
96a -7.4150 112a 0.4658 12.73
96a -7.4150 117a 0.7966 5.14
98a -7.1959 112a 0.4658 4.41
98a -7.1959 114a 0.6044 1.25
98a -7.1959 117a 0.7966 4.19
98a -7.1959 118a 0.8792 6.29
98a -7.1959 120a 1.0629 1.3

112 singlet∆E (eV): 7.33Osc. strength : 3.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.9342 105a -0.6492 1.29
93a -8.8040 105a -0.6492 52.04
93a -8.8040 106a -0.5700 2.82
95a -7.6091 111a 0.3942 9.27
95a -7.6091 112a 0.4658 1.9
95a -7.6091 113a 0.5391 3.67
96a -7.4150 113a 0.5391 1.08
96a -7.4150 118a 0.8792 1.06
98a -7.1959 117a 0.7966 3.44
98a -7.1959 118a 0.8792 2.47

113 singlet∆E (eV): 7.35Osc. strength : 2.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4150 113a 0.5391 4
97a -7.2219 111a 0.3942 4.48
97a -7.2219 113a 0.5391 44.58
97a -7.2219 117a 0.7966 6.3
97a -7.2219 118a 0.8792 5.8
97a -7.2219 119a 1.0062 2.19
97a -7.2219 121a 1.1502 2.1
99a -7.1774 113a 0.5391 1.05
99a -7.1774 118a 0.8792 6.44
100a -7.0485 118a 0.8792 4.96

114 singlet∆E (eV): 7.36Osc. strength : 4.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.2619 102a -2.0639 2.6
90a -9.6553 104a -1.6235 1.02
94a -8.6239 107a -0.4026 1.19
95a -7.6091 111a 0.3942 11.01
95a -7.6091 113a 0.5391 1.69
96a -7.4150 109a 0.0758 1.24
96a -7.4150 111a 0.3942 5.4
96a -7.4150 112a 0.4658 5.4
96a -7.4150 114a 0.6044 4.88
96a -7.4150 118a 0.8792 2.74

115 singlet∆E (eV): 7.37Osc. strength : 1.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5260 101a -2.3737 8
88a -10.2619 102a -2.0639 20.21
93a -8.8040 105a -0.6492 2.15
95a -7.6091 111a 0.3942 3.77
96a -7.4150 112a 0.4658 1.11
96a -7.4150 113a 0.5391 14.48
97a -7.2219 113a 0.5391 1.95
97a -7.2219 118a 0.8792 1.68
98a -7.1959 115a 0.7399 1.41
98a -7.1959 117a 0.7966 5.78

116 singlet∆E (eV): 7.37Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5260 101a -2.3737 7.91
88a -10.2619 102a -2.0639 32.21
90a -9.6553 103a -1.7089 1.88
90a -9.6553 104a -1.6235 5.19
90a -9.6553 106a -0.5700 1.06
94a -8.6239 107a -0.4026 8.15
95a -7.6091 112a 0.4658 1.06
96a -7.4150 113a 0.5391 11.43
97a -7.2219 118a 0.8792 1.67
98a -7.1959 117a 0.7966 3.68

117 singlet∆E (eV): 7.38Osc. strength : 8.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.2619 102a -2.0639 15.47
90a -9.6553 104a -1.6235 5.44
90a -9.6553 106a -0.5700 2.61
94a -8.6239 107a -0.4026 4.45
95a -7.6091 112a 0.4658 7.09
95a -7.6091 113a 0.5391 1.18
97a -7.2219 115a 0.7399 2.27
98a -7.1959 115a 0.7399 1.25
99a -7.1774 115a 0.7399 3.84
99a -7.1774 117a 0.7966 1.98

118 singlet∆E (eV): 7.38Osc. strength : 2.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.2619 102a -2.0639 5.34
90a -9.6553 104a -1.6235 17.44
90a -9.6553 105a -0.6492 2.44
90a -9.6553 106a -0.5700 3.59
93a -8.8040 106a -0.5700 2.05
94a -8.6239 107a -0.4026 22.32
95a -7.6091 113a 0.5391 1.06
96a -7.4150 111a 0.3942 1.02
96a -7.4150 112a 0.4658 1.44
96a -7.4150 113a 0.5391 2.89

119 singlet∆E (eV): 7.40Osc. strength : 6.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.6553 104a -1.6235 32.57
90a -9.6553 105a -0.6492 8.06
93a -8.8040 106a -0.5700 5.75
94a -8.6239 106a -0.5700 3.92
94a -8.6239 107a -0.4026 10.44
95a -7.6091 112a 0.4658 12.97
95a -7.6091 113a 0.5391 1.44
95a -7.6091 114a 0.6044 1.54
96a -7.4150 114a 0.6044 2.76
100a -7.0485 118a 0.8792 1.82

120 singlet∆E (eV): 7.41Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.6553 104a -1.6235 4.68
93a -8.8040 105a -0.6492 2.79
93a -8.8040 106a -0.5700 14.44
94a -8.6239 107a -0.4026 15.98
95a -7.6091 108a -0.1131 1.04
95a -7.6091 111a 0.3942 1.15
95a -7.6091 112a 0.4658 24.92
95a -7.6091 114a 0.6044 3.93
99a -7.1774 115a 0.7399 1.12
100a -7.0485 115a 0.7399 3.59

121 singlet∆E (eV): 7.42Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.6553 105a -0.6492 8.47
90a -9.6553 106a -0.5700 1.11
93a -8.8040 106a -0.5700 6.29
94a -8.6239 107a -0.4026 1.59
95a -7.6091 110a 0.1143 2.45
95a -7.6091 111a 0.3942 3.73
95a -7.6091 113a 0.5391 13.64
96a -7.4150 111a 0.3942 2.14
96a -7.4150 112a 0.4658 1.45
96a -7.4150 113a 0.5391 2.33

122 singlet∆E (eV): 7.43Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.9342 106a -0.5700 1.12
90a -9.6553 105a -0.6492 19.73
90a -9.6553 106a -0.5700 2.32
91a -9.4287 105a -0.6492 1.52
93a -8.8040 106a -0.5700 22.01
94a -8.6239 105a -0.6492 1.78
94a -8.6239 107a -0.4026 2.92
95a -7.6091 112a 0.4658 16.33
96a -7.4150 111a 0.3942 1.7
96a -7.4150 117a 0.7966 1.7

123 singlet∆E (eV): 7.44Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5260 101a -2.3737 3.07
90a -9.6553 104a -1.6235 1.74
93a -8.8040 106a -0.5700 5.31
94a -8.6239 106a -0.5700 1.03
94a -8.6239 107a -0.4026 5.38
95a -7.6091 110a 0.1143 1.86
95a -7.6091 111a 0.3942 3.64
95a -7.6091 112a 0.4658 7.84
95a -7.6091 113a 0.5391 34.35
95a -7.6091 115a 0.7399 1.89

124 singlet∆E (eV): 7.45Osc. strength : 5.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5260 101a -2.3737 28.84
88a -10.2619 102a -2.0639 9.19
90a -9.6553 105a -0.6492 2.85
93a -8.8040 106a -0.5700 2.96
93a -8.8040 107a -0.4026 3.27
94a -8.6239 106a -0.5700 1.41
94a -8.6239 107a -0.4026 2.69
95a -7.6091 113a 0.5391 4.68
96a -7.4150 113a 0.5391 2.99
96a -7.4150 114a 0.6044 8.52

125 singlet∆E (eV): 7.46Osc. strength : 7.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5260 101a -2.3737 26.14
88a -10.2619 102a -2.0639 7.19
90a -9.6553 106a -0.5700 1.08
95a -7.6091 113a 0.5391 1.71
96a -7.4150 114a 0.6044 15.11
96a -7.4150 117a 0.7966 1.45
96a -7.4150 118a 0.8792 2.04
97a -7.2219 117a 0.7966 1.7
98a -7.1959 117a 0.7966 4.18
99a -7.1774 117a 0.7966 7.86

126 singlet∆E (eV): 7.46Osc. strength : 6.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5260 101a -2.3737 3.31
90a -9.6553 104a -1.6235 13.14
90a -9.6553 105a -0.6492 34.81
91a -9.4287 105a -0.6492 1.91
92a -9.3768 105a -0.6492 1.36
93a -8.8040 105a -0.6492 1.77
93a -8.8040 106a -0.5700 16.86
94a -8.6239 105a -0.6492 2.1
94a -8.6239 106a -0.5700 2.59
94a -8.6239 107a -0.4026 1.86

127 singlet∆E (eV): 7.48Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8040 106a -0.5700 1.12
93a -8.8040 107a -0.4026 1.04
95a -7.6091 113a 0.5391 1.25
96a -7.4150 112a 0.4658 1.4
96a -7.4150 113a 0.5391 1.22
96a -7.4150 114a 0.6044 2.49
96a -7.4150 120a 1.0629 1.82
98a -7.1959 116a 0.7607 3.75
98a -7.1959 120a 1.0629 1.65
99a -7.1774 116a 0.7607 13.63

128 singlet∆E (eV): 7.52Osc. strength : 1.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.6553 106a -0.5700 1.16
93a -8.8040 107a -0.4026 7.99
95a -7.6091 113a 0.5391 1.3
96a -7.4150 113a 0.5391 3.48
96a -7.4150 114a 0.6044 4.66
96a -7.4150 116a 0.7607 1.43
97a -7.2219 117a 0.7966 1.32
98a -7.1959 116a 0.7607 5.93
98a -7.1959 119a 1.0062 1.32
99a -7.1774 114a 0.6044 1.92

129 singlet∆E (eV): 7.52Osc. strength : 2.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.9342 103a -1.7089 5.16
89a -9.9342 106a -0.5700 1.5
90a -9.6553 106a -0.5700 2.14
93a -8.8040 106a -0.5700 1.92
93a -8.8040 107a -0.4026 50.8
94a -8.6239 108a -0.1131 6.97
94a -8.6239 110a 0.1143 1.29
95a -7.6091 113a 0.5391 1.11
96a -7.4150 111a 0.3942 2.36
96a -7.4150 113a 0.5391 2.93

130 singlet∆E (eV): 7.54Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4150 114a 0.6044 1.62
97a -7.2219 112a 0.4658 3.28
97a -7.2219 113a 0.5391 1.48
97a -7.2219 114a 0.6044 6.63
97a -7.2219 115a 0.7399 7.39
97a -7.2219 117a 0.7966 41.65
97a -7.2219 118a 0.8792 13
97a -7.2219 120a 1.0629 1.87
97a -7.2219 124a 1.4153 1.13
97a -7.2219 125a 1.5245 1.18

131 singlet∆E (eV): 7.55Osc. strength : 8.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7021 101a -2.3737 2.49
89a -9.9342 103a -1.7089 70.97
89a -9.9342 106a -0.5700 2.13
90a -9.6553 104a -1.6235 2.91
90a -9.6553 106a -0.5700 4.25
93a -8.8040 106a -0.5700 1.93
93a -8.8040 107a -0.4026 1.49
96a -7.4150 117a 0.7966 1.59

132 singlet∆E (eV): 7.56Osc. strength : 2.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.6553 106a -0.5700 2.57
96a -7.4150 112a 0.4658 1.31
96a -7.4150 113a 0.5391 2.2
96a -7.4150 117a 0.7966 5.27
96a -7.4150 118a 0.8792 1.09
98a -7.1959 111a 0.3942 1
98a -7.1959 113a 0.5391 1.9
98a -7.1959 114a 0.6044 4.6
98a -7.1959 115a 0.7399 31.12
98a -7.1959 118a 0.8792 18.58

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.6553 106a -0.5700 3.23
93a -8.8040 107a -0.4026 1.45
95a -7.6091 112a 0.4658 1.14
96a -7.4150 112a 0.4658 2.55
96a -7.4150 113a 0.5391 7.21
96a -7.4150 117a 0.7966 9.11
96a -7.4150 118a 0.8792 3.96
97a -7.2219 115a 0.7399 1.39
97a -7.2219 117a 0.7966 2.05
97a -7.2219 118a 0.8792 2.57

134 singlet∆E (eV): 7.56Osc. strength : 2.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7021 101a -2.3737 1.36
89a -9.9342 103a -1.7089 1.22
90a -9.6553 104a -1.6235 2.06
90a -9.6553 106a -0.5700 14.64
90a -9.6553 107a -0.4026 1.17
93a -8.8040 106a -0.5700 1.17
94a -8.6239 106a -0.5700 1.82
96a -7.4150 116a 0.7607 1.8
97a -7.2219 119a 1.0062 1.35
98a -7.1959 119a 1.0062 1.96

135 singlet∆E (eV): 7.57Osc. strength : 4.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.9342 103a -1.7089 4.2
90a -9.6553 103a -1.7089 1.39
90a -9.6553 104a -1.6235 4.61
90a -9.6553 106a -0.5700 27.08
90a -9.6553 107a -0.4026 2.21
91a -9.4287 106a -0.5700 2.02
92a -9.3768 106a -0.5700 1.2
93a -8.8040 106a -0.5700 2.81
93a -8.8040 107a -0.4026 5.39
94a -8.6239 106a -0.5700 4.14

136 singlet∆E (eV): 7.59Osc. strength : 8.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7450 101a -2.3737 3.9
86a -10.7021 101a -2.3737 17.32
87a -10.5260 102a -2.0639 4.81
89a -9.9342 103a -1.7089 1.66
95a -7.6091 114a 0.6044 2.7
96a -7.4150 117a 0.7966 1.23
97a -7.2219 116a 0.7607 1.05
98a -7.1959 114a 0.6044 2.2
98a -7.1959 115a 0.7399 13.31
98a -7.1959 116a 0.7607 1.06

137 singlet∆E (eV): 7.59Osc. strength : 2.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7450 101a -2.3737 5.09
86a -10.7021 101a -2.3737 20.22
87a -10.5260 102a -2.0639 4.97
89a -9.9342 103a -1.7089 1.41
96a -7.4150 113a 0.5391 1.16
96a -7.4150 117a 0.7966 3.54
98a -7.1959 113a 0.5391 1.07
98a -7.1959 114a 0.6044 1.95
98a -7.1959 115a 0.7399 12.4
98a -7.1959 117a 0.7966 2.5

138 singlet∆E (eV): 7.60Osc. strength : 5.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7021 101a -2.3737 2.21
87a -10.5260 102a -2.0639 1.88
95a -7.6091 111a 0.3942 1.45
95a -7.6091 112a 0.4658 2.53
95a -7.6091 114a 0.6044 20.84
95a -7.6091 116a 0.7607 1.33
96a -7.4150 113a 0.5391 1.91
96a -7.4150 116a 0.7607 1.09
96a -7.4150 117a 0.7966 3.1
97a -7.2219 116a 0.7607 7.93

139 singlet∆E (eV): 7.61Osc. strength : 4.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7021 101a -2.3737 2.64
87a -10.5260 102a -2.0639 1.88
96a -7.4150 116a 0.7607 2.77
96a -7.4150 117a 0.7966 1.22
97a -7.2219 116a 0.7607 48.64
97a -7.2219 119a 1.0062 1.9
97a -7.2219 121a 1.1502 1.56
97a -7.2219 126a 1.5734 1.88
98a -7.1959 113a 0.5391 2.03
98a -7.1959 119a 1.0062 11.57

140 singlet∆E (eV): 7.61Osc. strength : 8.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7021 101a -2.3737 1.18
95a -7.6091 111a 0.3942 1.82
95a -7.6091 112a 0.4658 3.71
95a -7.6091 114a 0.6044 31.66
95a -7.6091 116a 0.7607 1.98
96a -7.4150 117a 0.7966 2.71
96a -7.4150 118a 0.8792 1.33
97a -7.2219 116a 0.7607 14.94
98a -7.1959 113a 0.5391 2.53
98a -7.1959 119a 1.0062 8.05

141 singlet∆E (eV): 7.62Osc. strength : 2.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7450 101a -2.3737 1.82
86a -10.7021 101a -2.3737 6.31
87a -10.5260 102a -2.0639 5.72
89a -9.9342 104a -1.6235 1.06
95a -7.6091 112a 0.4658 3.2
95a -7.6091 114a 0.6044 14.13
95a -7.6091 116a 0.7607 1.52
96a -7.4150 113a 0.5391 3.49
96a -7.4150 115a 0.7399 7.29
96a -7.4150 116a 0.7607 3.07

142 singlet∆E (eV): 7.63Osc. strength : 3.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5260 102a -2.0639 1.22
96a -7.4150 111a 0.3942 1.07
96a -7.4150 114a 0.6044 2.72
96a -7.4150 115a 0.7399 1.71
96a -7.4150 116a 0.7607 23.09
96a -7.4150 117a 0.7966 1.44
97a -7.2219 116a 0.7607 1.61
97a -7.2219 119a 1.0062 1.62
98a -7.1959 116a 0.7607 1.65
98a -7.1959 119a 1.0062 3.06

143 singlet∆E (eV): 7.64Osc. strength : 9.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4150 112a 0.4658 1.67
96a -7.4150 115a 0.7399 10.39
96a -7.4150 116a 0.7607 1.88
96a -7.4150 118a 0.8792 5.46
96a -7.4150 119a 1.0062 1.68
97a -7.2219 117a 0.7966 1.13
97a -7.2219 119a 1.0062 2.59
97a -7.2219 120a 1.0629 2.56
98a -7.1959 115a 0.7399 1.81
98a -7.1959 117a 0.7966 1.4

144 singlet∆E (eV): 7.66Osc. strength : 9.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5260 102a -2.0639 4.35
89a -9.9342 104a -1.6235 2.51
96a -7.4150 114a 0.6044 1.32
96a -7.4150 118a 0.8792 11.72
97a -7.2219 113a 0.5391 1.61
97a -7.2219 114a 0.6044 3.82
97a -7.2219 115a 0.7399 1.74
97a -7.2219 116a 0.7607 4.77
97a -7.2219 118a 0.8792 1.48
97a -7.2219 119a 1.0062 25.56

145 singlet∆E (eV): 7.66Osc. strength : 3.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5260 102a -2.0639 1.83
89a -9.9342 104a -1.6235 31.78
89a -9.9342 106a -0.5700 1.81
95a -7.6091 114a 0.6044 1.95
96a -7.4150 114a 0.6044 1.1
96a -7.4150 115a 0.7399 2.59
96a -7.4150 118a 0.8792 13.16
97a -7.2219 114a 0.6044 1.38
97a -7.2219 116a 0.7607 1.47
97a -7.2219 119a 1.0062 9.42

146 singlet∆E (eV): 7.67Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5260 102a -2.0639 3.08
89a -9.9342 104a -1.6235 37.37
89a -9.9342 106a -0.5700 1.44
96a -7.4150 114a 0.6044 1.97
96a -7.4150 115a 0.7399 7.71
96a -7.4150 116a 0.7607 3.09
96a -7.4150 118a 0.8792 13.06
97a -7.2219 119a 1.0062 1.01
99a -7.1774 119a 1.0062 1.51
99a -7.1774 121a 1.1502 1.89

147 singlet∆E (eV): 7.69Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7021 101a -2.3737 4
87a -10.5260 102a -2.0639 26.72
89a -9.9342 104a -1.6235 4.91
94a -8.6239 108a -0.1131 2.27
96a -7.4150 112a 0.4658 1.5
96a -7.4150 115a 0.7399 7.56
96a -7.4150 116a 0.7607 2.43
96a -7.4150 117a 0.7966 1.44
96a -7.4150 119a 1.0062 1.9
97a -7.2219 119a 1.0062 2.59

148 singlet∆E (eV): 7.69Osc. strength : 2.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.9342 104a -1.6235 6.14
96a -7.4150 115a 0.7399 15.46
96a -7.4150 116a 0.7607 12.03
96a -7.4150 117a 0.7966 9.56
96a -7.4150 118a 0.8792 10.17
96a -7.4150 119a 1.0062 3.46
98a -7.1959 115a 0.7399 1.4
98a -7.1959 124a 1.4153 1.02
99a -7.1774 114a 0.6044 1.09
99a -7.1774 115a 0.7399 2.93

149 singlet∆E (eV): 7.71Osc. strength : 5.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7021 101a -2.3737 13.44
87a -10.5260 102a -2.0639 24.7
87a -10.5260 104a -1.6235 1.37
89a -9.9342 104a -1.6235 3.05
94a -8.6239 108a -0.1131 1.01
96a -7.4150 112a 0.4658 1.19
96a -7.4150 115a 0.7399 1.49
96a -7.4150 116a 0.7607 3.12
96a -7.4150 117a 0.7966 3.36
96a -7.4150 119a 1.0062 3.11

150 singlet∆E (eV): 7.72Osc. strength : 5.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7021 101a -2.3737 1.57
95a -7.6091 115a 0.7399 1.08
95a -7.6091 117a 0.7966 3.86
96a -7.4150 115a 0.7399 9.52
96a -7.4150 116a 0.7607 3.89
96a -7.4150 119a 1.0062 13.99
97a -7.2219 121a 1.1502 1.42
98a -7.1959 121a 1.1502 2.04
99a -7.1774 121a 1.1502 10.95
99a -7.1774 123a 1.3807 1.45

151 singlet∆E (eV): 7.74Osc. strength : 7.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.2619 103a -1.7089 1.11
89a -9.9342 105a -0.6492 4.35
95a -7.6091 115a 0.7399 3.74
95a -7.6091 117a 0.7966 11.64
95a -7.6091 119a 1.0062 1.05
96a -7.4150 117a 0.7966 2.18
97a -7.2219 119a 1.0062 2.08
97a -7.2219 120a 1.0629 5.8
97a -7.2219 121a 1.1502 1.64
99a -7.1774 122a 1.3408 3.48

152 singlet∆E (eV): 7.74Osc. strength : 2.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7021 102a -2.0639 1.1
89a -9.9342 105a -0.6492 1.24
95a -7.6091 117a 0.7966 2.52
96a -7.4150 117a 0.7966 1.07
97a -7.2219 112a 0.4658 3.81
97a -7.2219 116a 0.7607 2.73
97a -7.2219 117a 0.7966 1.64
97a -7.2219 119a 1.0062 2.46
97a -7.2219 120a 1.0629 34.24
97a -7.2219 121a 1.1502 10.05

153 singlet∆E (eV): 7.76Osc. strength : 2.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.9342 105a -0.6492 3.85
97a -7.2219 120a 1.0629 1.94
97a -7.2219 121a 1.1502 1.34
98a -7.1959 111a 0.3942 1.3
98a -7.1959 116a 0.7607 2.9
98a -7.1959 118a 0.8792 2.86
98a -7.1959 119a 1.0062 3.63
98a -7.1959 121a 1.1502 16.39
98a -7.1959 122a 1.3408 12.38
98a -7.1959 123a 1.3807 14.63

154 singlet∆E (eV): 7.77Osc. strength : 5.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7450 101a -2.3737 1.4
86a -10.7021 101a -2.3737 1.22
89a -9.9342 105a -0.6492 58.57
89a -9.9342 106a -0.5700 9.33
91a -9.4287 105a -0.6492 3.94
92a -9.3768 105a -0.6492 1.12
93a -8.8040 105a -0.6492 2.03
94a -8.6239 108a -0.1131 1.04
98a -7.1959 121a 1.1502 1.24
98a -7.1959 122a 1.3408 1.02

155 singlet∆E (eV): 7.78Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7450 101a -2.3737 20.22
86a -10.7021 101a -2.3737 8.85
87a -10.5260 102a -2.0639 1.02
93a -8.8040 107a -0.4026 3.48
93a -8.8040 108a -0.1131 2.06
94a -8.6239 108a -0.1131 22.6
94a -8.6239 110a 0.1143 1.74
96a -7.4150 116a 0.7607 1.31
96a -7.4150 121a 1.1502 2.36
98a -7.1959 121a 1.1502 1.11

156 singlet∆E (eV): 7.78Osc. strength : 3.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7450 101a -2.3737 26.95
86a -10.7021 101a -2.3737 3.31
86a -10.7021 102a -2.0639 1.3
88a -10.2619 103a -1.7089 2.14
89a -9.9342 105a -0.6492 3.35
94a -8.6239 108a -0.1131 1.74
95a -7.6091 115a 0.7399 4.03
95a -7.6091 117a 0.7966 10.53
95a -7.6091 119a 1.0062 1.03
99a -7.1774 121a 1.1502 4.89

157 singlet∆E (eV): 7.78Osc. strength : 2.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7450 101a -2.3737 19.63
86a -10.7021 101a -2.3737 1.13
87a -10.5260 102a -2.0639 1.56
88a -10.2619 103a -1.7089 1.14
95a -7.6091 115a 0.7399 8.63
95a -7.6091 117a 0.7966 20.38
99a -7.1774 120a 1.0629 1.37
99a -7.1774 122a 1.3408 1.6
99a -7.1774 124a 1.4153 2.49
100a -7.0485 122a 1.3408 5.37

158 singlet∆E (eV): 7.80Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7450 101a -2.3737 7.75
87a -10.5260 102a -2.0639 1.32
88a -10.2619 103a -1.7089 1.4
93a -8.8040 107a -0.4026 4.29
93a -8.8040 108a -0.1131 1.81
94a -8.6239 108a -0.1131 30.14
94a -8.6239 110a 0.1143 2.13
96a -7.4150 118a 0.8792 1.28
96a -7.4150 120a 1.0629 1.19
98a -7.1959 120a 1.0629 1.02

159 singlet∆E (eV): 7.81Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7450 102a -2.0639 3.49
86a -10.7021 102a -2.0639 14.3
86a -10.7021 104a -1.6235 1.01
87a -10.5260 103a -1.7089 5.05
88a -10.2619 104a -1.6235 1.22
94a -8.6239 108a -0.1131 2.52
95a -7.6091 117a 0.7966 1.06
97a -7.2219 120a 1.0629 2.08
98a -7.1959 119a 1.0062 2.59
98a -7.1959 120a 1.0629 21.71

160 singlet∆E (eV): 7.81Osc. strength : 2.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7450 101a -2.3737 1.34
85a -10.7450 102a -2.0639 3.04
86a -10.7021 102a -2.0639 13.5
86a -10.7021 103a -1.7089 1.2
86a -10.7021 104a -1.6235 1.09
87a -10.5260 103a -1.7089 5.36
88a -10.2619 103a -1.7089 1.73
88a -10.2619 104a -1.6235 1.88
94a -8.6239 108a -0.1131 1.17
98a -7.1959 119a 1.0062 2.48

161 singlet∆E (eV): 7.83Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7021 103a -1.7089 1.77
87a -10.5260 104a -1.6235 3.59
88a -10.2619 103a -1.7089 39.23
88a -10.2619 104a -1.6235 1.39
94a -8.6239 108a -0.1131 1.6
96a -7.4150 119a 1.0062 2.83
97a -7.2219 126a 1.5734 1.36
98a -7.1959 124a 1.4153 1.08
99a -7.1774 121a 1.1502 1.34
99a -7.1774 122a 1.3408 1.61

162 singlet∆E (eV): 7.84Osc. strength : 3.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7021 102a -2.0639 1.96
88a -10.2619 103a -1.7089 4.98
97a -7.2219 114a 0.6044 1.06
97a -7.2219 117a 0.7966 7.42
97a -7.2219 122a 1.3408 18.57
97a -7.2219 123a 1.3807 2.2
97a -7.2219 124a 1.4153 7.04
97a -7.2219 126a 1.5734 12.4
97a -7.2219 127a 1.6238 2.04
97a -7.2219 133a 2.1353 1.94

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.2619 103a -1.7089 2.83
95a -7.6091 109a 0.0758 1.37
95a -7.6091 111a 0.3942 4.06
95a -7.6091 114a 0.6044 3.52
95a -7.6091 116a 0.7607 12.21
95a -7.6091 117a 0.7966 10.65
95a -7.6091 119a 1.0062 14.68
95a -7.6091 120a 1.0629 5.62
95a -7.6091 121a 1.1502 1.33
95a -7.6091 124a 1.4153 2.34

164 singlet∆E (eV): 7.85Osc. strength : 6.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7450 102a -2.0639 3.37
86a -10.7021 102a -2.0639 14.8
89a -9.9342 106a -0.5700 1.9
95a -7.6091 115a 0.7399 1.61
96a -7.4150 119a 1.0062 2.79
97a -7.2219 122a 1.3408 2.04
97a -7.2219 126a 1.5734 2.78
98a -7.1959 121a 1.1502 1.02
99a -7.1774 122a 1.3408 6.26
99a -7.1774 124a 1.4153 1.82

165 singlet∆E (eV): 7.86Osc. strength : 9.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7021 102a -2.0639 1.05
89a -9.9342 103a -1.7089 1.9
89a -9.9342 104a -1.6235 5.56
89a -9.9342 105a -0.6492 7.59
89a -9.9342 106a -0.5700 52.44
89a -9.9342 107a -0.4026 4.48
90a -9.6553 106a -0.5700 1.47
91a -9.4287 105a -0.6492 1.31
91a -9.4287 106a -0.5700 3.88
92a -9.3768 106a -0.5700 1.07

166 singlet∆E (eV): 7.87Osc. strength : 1.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.9342 106a -0.5700 2.5
94a -8.6239 108a -0.1131 1.38
95a -7.6091 114a 0.6044 1.35
95a -7.6091 116a 0.7607 3.28
95a -7.6091 119a 1.0062 3.01
95a -7.6091 120a 1.0629 1.44
96a -7.4150 119a 1.0062 6.49
96a -7.4150 120a 1.0629 4.04
97a -7.2219 119a 1.0062 1.66
97a -7.2219 120a 1.0629 1.14

167 singlet∆E (eV): 7.87Osc. strength : 6.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7450 102a -2.0639 1.34
86a -10.7021 102a -2.0639 4.75
88a -10.2619 103a -1.7089 3.12
95a -7.6091 115a 0.7399 3
95a -7.6091 116a 0.7607 2.35
95a -7.6091 119a 1.0062 1.76
96a -7.4150 119a 1.0062 4.54
96a -7.4150 120a 1.0629 1.94
97a -7.2219 119a 1.0062 2.87
97a -7.2219 121a 1.1502 1.25

168 singlet∆E (eV): 7.88Osc. strength : 4.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8040 108a -0.1131 1.4
94a -8.6239 110a 0.1143 1.2
95a -7.6091 113a 0.5391 1.47
95a -7.6091 115a 0.7399 25.35
95a -7.6091 117a 0.7966 10.13
95a -7.6091 118a 0.8792 6.16
95a -7.6091 120a 1.0629 11.34
96a -7.4150 117a 0.7966 1.49
96a -7.4150 120a 1.0629 13.82
98a -7.1959 123a 1.3807 1.42

169 singlet∆E (eV): 7.89Osc. strength : 6.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.6239 110a 0.1143 1.89
95a -7.6091 116a 0.7607 4.24
95a -7.6091 118a 0.8792 38.4
97a -7.2219 119a 1.0062 1.52
97a -7.2219 122a 1.3408 2.15
97a -7.2219 123a 1.3807 1.22
97a -7.2219 124a 1.4153 1.22
98a -7.1959 122a 1.3408 1.44
98a -7.1959 123a 1.3807 1.85
99a -7.1774 121a 1.1502 2.06

170 singlet∆E (eV): 7.90Osc. strength : 3.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8040 108a -0.1131 1.59
94a -8.6239 110a 0.1143 1.53
95a -7.6091 116a 0.7607 1.19
95a -7.6091 118a 0.8792 4.5
95a -7.6091 120a 1.0629 1.19
96a -7.4150 119a 1.0062 8.02
97a -7.2219 119a 1.0062 15.33
97a -7.2219 120a 1.0629 1.16
97a -7.2219 121a 1.1502 9.93
97a -7.2219 122a 1.3408 1.33

171 singlet∆E (eV): 7.90Osc. strength : 3.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6091 115a 0.7399 10.13
95a -7.6091 116a 0.7607 2.79
95a -7.6091 118a 0.8792 20.97
95a -7.6091 120a 1.0629 1.89
96a -7.4150 119a 1.0062 3.64
96a -7.4150 120a 1.0629 4.01
96a -7.4150 121a 1.1502 2.23
97a -7.2219 122a 1.3408 1.12
98a -7.1959 119a 1.0062 1.2
98a -7.1959 122a 1.3408 2.57

172 singlet∆E (eV): 7.91Osc. strength : 3.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.2619 103a -1.7089 2.69
89a -9.9342 105a -0.6492 5.23
89a -9.9342 106a -0.5700 1.86
90a -9.6553 105a -0.6492 3.36
91a -9.4287 105a -0.6492 30.36
92a -9.3768 105a -0.6492 7.76
95a -7.6091 115a 0.7399 4.33
95a -7.6091 116a 0.7607 2.05
95a -7.6091 117a 0.7966 1.5
95a -7.6091 120a 1.0629 1.93

173 singlet∆E (eV): 7.92Osc. strength : 2.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.9342 105a -0.6492 1.53
90a -9.6553 105a -0.6492 2
91a -9.4287 105a -0.6492 11.32
92a -9.3768 105a -0.6492 9.69
95a -7.6091 115a 0.7399 1.17
95a -7.6091 116a 0.7607 3.03
95a -7.6091 118a 0.8792 1.87
95a -7.6091 120a 1.0629 1.4
96a -7.4150 117a 0.7966 1.4
96a -7.4150 119a 1.0062 2.1

174 singlet∆E (eV): 7.92Osc. strength : 7.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4287 105a -0.6492 1.38
93a -8.8040 108a -0.1131 10.68
94a -8.6239 108a -0.1131 1.32
94a -8.6239 109a 0.0758 1.04
94a -8.6239 110a 0.1143 3.46
95a -7.6091 115a 0.7399 4.69
95a -7.6091 118a 0.8792 7.12
96a -7.4150 119a 1.0062 2.21
96a -7.4150 120a 1.0629 3.07
96a -7.4150 121a 1.1502 2.91

175 singlet∆E (eV): 7.92Osc. strength : 8.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4287 105a -0.6492 6.55
93a -8.8040 108a -0.1131 9.96
94a -8.6239 110a 0.1143 3.26
95a -7.6091 115a 0.7399 4.14
95a -7.6091 117a 0.7966 1.12
96a -7.4150 119a 1.0062 3.09
96a -7.4150 123a 1.3807 1.24
97a -7.2219 123a 1.3807 1.06
98a -7.1959 119a 1.0062 3.04
98a -7.1959 120a 1.0629 2.26

176 singlet∆E (eV): 7.93Osc. strength : 4.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.2619 103a -1.7089 1.19
88a -10.2619 104a -1.6235 1.2
91a -9.4287 105a -0.6492 1.13
95a -7.6091 113a 0.5391 1.09
95a -7.6091 115a 0.7399 4.61
95a -7.6091 116a 0.7607 7.87
95a -7.6091 117a 0.7966 2.36
95a -7.6091 120a 1.0629 9.54
96a -7.4150 119a 1.0062 3.87
96a -7.4150 120a 1.0629 6.53

177 singlet∆E (eV): 7.94Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7021 102a -2.0639 2.01
86a -10.7021 103a -1.7089 3.47
87a -10.5260 103a -1.7089 2.61
87a -10.5260 104a -1.6235 4.15
88a -10.2619 103a -1.7089 19.42
96a -7.4150 117a 0.7966 1.12
97a -7.2219 121a 1.1502 1.35
97a -7.2219 126a 1.5734 1.47
98a -7.1959 123a 1.3807 1.18
98a -7.1959 126a 1.5734 3.21

178 singlet∆E (eV): 7.95Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7021 102a -2.0639 2.3
88a -10.2619 104a -1.6235 2.49
91a -9.4287 105a -0.6492 3.29
92a -9.3768 105a -0.6492 4.43
93a -8.8040 108a -0.1131 19.24
94a -8.6239 108a -0.1131 2.92
94a -8.6239 109a 0.0758 1.07
94a -8.6239 110a 0.1143 1.24
96a -7.4150 121a 1.1502 1.4
96a -7.4150 122a 1.3408 1.42

179 singlet∆E (eV): 7.96Osc. strength : 2.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4287 105a -0.6492 3.79
92a -9.3768 105a -0.6492 3.12
92a -9.3768 106a -0.5700 1.11
93a -8.8040 108a -0.1131 1.32
95a -7.6091 114a 0.6044 1.35
95a -7.6091 116a 0.7607 31.69
95a -7.6091 119a 1.0062 3.24
95a -7.6091 120a 1.0629 17.4
95a -7.6091 124a 1.4153 1.57
96a -7.4150 121a 1.1502 3.24

180 singlet∆E (eV): 7.97Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4287 105a -0.6492 10.39
91a -9.4287 106a -0.5700 2.55
92a -9.3768 105a -0.6492 35.25
92a -9.3768 106a -0.5700 3.89
92a -9.3768 107a -0.4026 7.38
93a -8.8040 108a -0.1131 1.11
95a -7.6091 120a 1.0629 3.27
96a -7.4150 121a 1.1502 2.9
97a -7.2219 121a 1.1502 1.92
97a -7.2219 126a 1.5734 1.12

181 singlet∆E (eV): 7.98Osc. strength : 2.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.2619 104a -1.6235 1.56
95a -7.6091 116a 0.7607 2.58
95a -7.6091 119a 1.0062 1.52
95a -7.6091 120a 1.0629 1.07
97a -7.2219 120a 1.0629 6.75
97a -7.2219 121a 1.1502 26.28
97a -7.2219 122a 1.3408 9.99
97a -7.2219 123a 1.3807 6.23
97a -7.2219 124a 1.4153 1.96
97a -7.2219 126a 1.5734 10.67

182 singlet∆E (eV): 7.98Osc. strength : 3.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8040 108a -0.1131 2.15
93a -8.8040 110a 0.1143 1.1
94a -8.6239 108a -0.1131 1.22
94a -8.6239 109a 0.0758 2.62
94a -8.6239 110a 0.1143 1.24
95a -7.6091 114a 0.6044 1.16
95a -7.6091 116a 0.7607 3.75
95a -7.6091 119a 1.0062 23.84
95a -7.6091 120a 1.0629 5.49
95a -7.6091 121a 1.1502 1.73

183 singlet∆E (eV): 7.99Osc. strength : 9.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7021 102a -2.0639 3.14
87a -10.5260 103a -1.7089 1.55
88a -10.2619 104a -1.6235 15.32
91a -9.4287 106a -0.5700 6.36
92a -9.3768 106a -0.5700 4.28
92a -9.3768 107a -0.4026 1.92
93a -8.8040 110a 0.1143 1.15
94a -8.6239 109a 0.0758 1.06
94a -8.6239 110a 0.1143 7.05
95a -7.6091 119a 1.0062 2.65

184 singlet∆E (eV): 7.99Osc. strength : 1.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.2619 104a -1.6235 6.28
89a -9.9342 106a -0.5700 2.3
90a -9.6553 106a -0.5700 3
91a -9.4287 105a -0.6492 1.22
91a -9.4287 106a -0.5700 32.9
92a -9.3768 106a -0.5700 7.33
94a -8.6239 110a 0.1143 3.57
95a -7.6091 115a 0.7399 1.59
95a -7.6091 116a 0.7607 3.34
95a -7.6091 119a 1.0062 8.66

185 singlet∆E (eV): 8.00Osc. strength : 6.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7021 102a -2.0639 1.99
88a -10.2619 104a -1.6235 15.92
89a -9.9342 106a -0.5700 2.33
90a -9.6553 106a -0.5700 2.04
91a -9.4287 106a -0.5700 21.44
92a -9.3768 105a -0.6492 1.38
92a -9.3768 106a -0.5700 3.61
94a -8.6239 109a 0.0758 1.21
94a -8.6239 110a 0.1143 2.45
95a -7.6091 115a 0.7399 1.45

186 singlet∆E (eV): 8.01Osc. strength : 7.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.2619 104a -1.6235 4.33
93a -8.8040 107a -0.4026 1.29
93a -8.8040 108a -0.1131 7.37
93a -8.8040 110a 0.1143 5.31
94a -8.6239 109a 0.0758 3.05
94a -8.6239 110a 0.1143 25.41
95a -7.6091 118a 0.8792 2.66
95a -7.6091 119a 1.0062 3.08
95a -7.6091 120a 1.0629 3.49
96a -7.4150 120a 1.0629 1.56

187 singlet∆E (eV): 8.01Osc. strength : 7.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.2619 104a -1.6235 15.61
93a -8.8040 108a -0.1131 2.05
93a -8.8040 110a 0.1143 2.6
94a -8.6239 109a 0.0758 1.85
94a -8.6239 110a 0.1143 5.07
95a -7.6091 119a 1.0062 3.95
95a -7.6091 120a 1.0629 1.47
96a -7.4150 120a 1.0629 1.34
97a -7.2219 123a 1.3807 5.03
98a -7.1959 117a 0.7966 1.01

188 singlet∆E (eV): 8.02Osc. strength : 8.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5260 103a -1.7089 3.34
88a -10.2619 103a -1.7089 1.07
88a -10.2619 104a -1.6235 6.4
94a -8.6239 110a 0.1143 3.24
96a -7.4150 121a 1.1502 1.62
97a -7.2219 119a 1.0062 2.75
97a -7.2219 120a 1.0629 3.36
97a -7.2219 122a 1.3408 2.9
97a -7.2219 123a 1.3807 28.37
97a -7.2219 124a 1.4153 3.12

189 singlet∆E (eV): 8.03Osc. strength : 2.90E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5260 103a -1.7089 1.5
88a -10.2619 104a -1.6235 7.48
93a -8.8040 108a -0.1131 1.31
95a -7.6091 120a 1.0629 4.79
95a -7.6091 121a 1.1502 6.79
96a -7.4150 120a 1.0629 21.38
96a -7.4150 121a 1.1502 14.77
96a -7.4150 124a 1.4153 1.49
97a -7.2219 123a 1.3807 2.3
98a -7.1959 123a 1.3807 3.03

190 singlet∆E (eV): 8.03Osc. strength : 3.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7021 102a -2.0639 5.1
87a -10.5260 103a -1.7089 12.39
87a -10.5260 104a -1.6235 3.76
88a -10.2619 104a -1.6235 3.98
92a -9.3768 106a -0.5700 2.04
92a -9.3768 107a -0.4026 3.02
93a -8.8040 108a -0.1131 2.28
95a -7.6091 119a 1.0062 3.25
95a -7.6091 120a 1.0629 1.83
96a -7.4150 121a 1.1502 4.31

191 singlet∆E (eV): 8.05Osc. strength : 5.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4287 105a -0.6492 5.05
91a -9.4287 106a -0.5700 4.93
92a -9.3768 105a -0.6492 16.12
92a -9.3768 106a -0.5700 14.08
92a -9.3768 107a -0.4026 18.41
92a -9.3768 109a 0.0758 1.02
93a -8.8040 108a -0.1131 5.23
94a -8.6239 109a 0.0758 13.8
94a -8.6239 111a 0.3942 1.39
96a -7.4150 121a 1.1502 1.09

192 singlet∆E (eV): 8.06Osc. strength : 7.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7450 102a -2.0639 17.86
86a -10.7021 102a -2.0639 6.05
87a -10.5260 104a -1.6235 1.2
92a -9.3768 106a -0.5700 1
93a -8.8040 110a 0.1143 2.23
94a -8.6239 109a 0.0758 6.02
94a -8.6239 111a 0.3942 2.19
95a -7.6091 121a 1.1502 3.38
96a -7.4150 118a 0.8792 1.97
96a -7.4150 121a 1.1502 1.78

193 singlet∆E (eV): 8.07Osc. strength : 1.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7450 102a -2.0639 10.39
86a -10.7021 102a -2.0639 1.9
91a -9.4287 105a -0.6492 1.71
91a -9.4287 106a -0.5700 2.17
92a -9.3768 105a -0.6492 4.91
92a -9.3768 106a -0.5700 3.45
92a -9.3768 107a -0.4026 5.07
93a -8.8040 108a -0.1131 8.87
93a -8.8040 109a 0.0758 1.29
93a -8.8040 110a 0.1143 1.2

194 singlet∆E (eV): 8.07Osc. strength : 9.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.7055 101a -2.3737 1.14
85a -10.7450 102a -2.0639 39.21
86a -10.7021 102a -2.0639 7.1
87a -10.5260 104a -1.6235 1.36
91a -9.4287 106a -0.5700 1.03
92a -9.3768 106a -0.5700 1.64
92a -9.3768 107a -0.4026 4.25
93a -8.8040 108a -0.1131 1.11
96a -7.4150 118a 0.8792 1.01
96a -7.4150 122a 1.3408 5.19

195 singlet∆E (eV): 8.08Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5260 103a -1.7089 1.82
87a -10.5260 104a -1.6235 2.21
93a -8.8040 110a 0.1143 1.27
94a -8.6239 109a 0.0758 5.48
95a -7.6091 118a 0.8792 1.12
95a -7.6091 121a 1.1502 25.08
96a -7.4150 122a 1.3408 1.69
96a -7.4150 123a 1.3807 1.76
96a -7.4150 125a 1.5245 1.13
96a -7.4150 126a 1.5734 1.4

196 singlet∆E (eV): 8.08Osc. strength : 3.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7450 102a -2.0639 1.87
87a -10.5260 103a -1.7089 3.88
95a -7.6091 121a 1.1502 4.65
96a -7.4150 123a 1.3807 1.11
97a -7.2219 122a 1.3408 1.55
97a -7.2219 125a 1.5245 2.34
97a -7.2219 127a 1.6238 2.66
98a -7.1959 120a 1.0629 2.07
98a -7.1959 122a 1.3408 13.68
98a -7.1959 124a 1.4153 26.4

197 singlet∆E (eV): 8.09Osc. strength : 6.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7450 102a -2.0639 2.51
87a -10.5260 103a -1.7089 5.75
95a -7.6091 120a 1.0629 1.02
95a -7.6091 121a 1.1502 15.01
97a -7.2219 121a 1.1502 1.25
97a -7.2219 122a 1.3408 1.76
97a -7.2219 123a 1.3807 1.63
97a -7.2219 124a 1.4153 9.63
97a -7.2219 125a 1.5245 4.1
97a -7.2219 127a 1.6238 4.88

198 singlet∆E (eV): 8.10Osc. strength : 8.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7450 102a -2.0639 2.03
87a -10.5260 103a -1.7089 10.08
92a -9.3768 106a -0.5700 1.7
94a -8.6239 109a 0.0758 2.54
94a -8.6239 110a 0.1143 2.53
95a -7.6091 121a 1.1502 11.34
96a -7.4150 121a 1.1502 2.15
96a -7.4150 122a 1.3408 1.25
96a -7.4150 123a 1.3807 5.16
96a -7.4150 125a 1.5245 2.56

199 singlet∆E (eV): 8.12Osc. strength : 5.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.5260 103a -1.7089 6.52
93a -8.8040 110a 0.1143 1.64
94a -8.6239 109a 0.0758 3.14
94a -8.6239 110a 0.1143 2.69
95a -7.6091 121a 1.1502 2.98
96a -7.4150 122a 1.3408 14.16
96a -7.4150 123a 1.3807 17.22
97a -7.2219 122a 1.3408 4.48
97a -7.2219 124a 1.4153 4.8
97a -7.2219 127a 1.6238 1.93

200 singlet∆E (eV): 8.12Osc. strength : 6.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7450 103a -1.7089 1.18
86a -10.7021 103a -1.7089 4.14
87a -10.5260 104a -1.6235 14.31
88a -10.2619 104a -1.6235 1.42
93a -8.8040 110a 0.1143 6.3
95a -7.6091 121a 1.1502 7.14
96a -7.4150 120a 1.0629 1.48
96a -7.4150 121a 1.1502 3.28
96a -7.4150 125a 1.5245 1.72
96a -7.4150 126a 1.5734 2.8

Final results

Total Energy -1894.34348219 Eh
Final Single Point Energy -1894.26799593
CPCM Dielectric -0.36529354 Eh
Nuclear Repulsion 2721.36797201 Eh

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