GENERAL INFO

Title: /Principal_dataset/3a 3a-f_water__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328901
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H13ClN6O2S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 C22 1.664721
S2 C20 1.664468
Cl3 C11 1.735101
N4 H30 1.022709
N4 C23 1.326358
N4 H29 1.007702
N5 C17 1.331389
N5 H31 1.017331
N5 H32 1.008564
O6 C26 1.243593
O7 C16 1.242907
C8 C15 1.511076
C8 H35 1.094931
C8 C12 1.520508
C8 C25 1.506128
C9 H36 1.082952
C9 C11 1.382053
C9 C10 1.388048
C10 C12 1.388267
C10 H37 1.083364
C11 C13 1.385995
C12 C14 1.392981
C13 C14 1.383166
C13 H38 1.082976
C14 H39 1.084568
C15 C16 1.410807
C15 C17 1.386137
C16 N18 1.392468
C17 N19 1.369680
N18 H34 1.011750
N18 C20 1.344187
N19 C20 1.352009
N19 H28 1.011863
N21 C23 1.371789
N21 C22 1.351591
N21 H27 1.012400
C22 N24 1.345626
C23 C25 1.385186
N24 C26 1.391465
N24 H33 1.011823
C25 C26 1.412299

Solvation input

CPCM Dielectric -0.07296882Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
Cl 2.3800
N 1.8900
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2313.68295495 Eh
Nuclear Repulsion 2782.68844996 Eh
Electronic Energy -5096.37140490 Eh
One Electron Energy -8708.60549812 Eh
Two Electron Energy 3612.23409322 Eh
Potential Energy -4619.82562664 Eh
Kinetic Energy 2306.14267169 Eh
Virial Ratio 2.00326965

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.28224 1.80727 -0.47498
y -8.27859 7.26285 -1.01573
z -1.73701 1.54629 -0.19072
μ [Debye] 2.89105

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 -85.027487 0.00 0 0.0000
1 singlet -84.876155 4.12 33213 301.087 6.71E-04 -8.12E-02 -5.00E-05 -7.34E-03 8.15E-02
2 singlet -84.876026 4.12 33242 300.830 3.18E-04 -4.40E-02 3.42E-02 7.02E-03 5.62E-02
3 singlet -84.870590 4.27 34435 290.407 4.71E-01 2.06 -4.40E-01 -1.82E-01 2.12
4 singlet -84.860778 4.54 36588 273.314 3.18E-02 -1.61E-01 -3.93E-01 -3.24E-01 5.35E-01
5 singlet -84.857594 4.62 37287 268.192 6.45E-02 1.59E-01 4.35E-01 5.95E-01 7.55E-01
6 singlet -84.852723 4.76 38356 260.718 7.22E-02 -8.59E-02 6.10E-01 -4.89E-01 7.87E-01
7 singlet -84.849955 4.83 38964 256.653 2.75E-01 -5.10E-01 -1.05 -9.81E-01 1.52
8 singlet -84.847881 4.89 39419 253.689 6.89E-02 3.13E-01 -6.43E-01 2.51E-01 7.58E-01
9 singlet -84.846615 4.92 39697 251.913 1.21E-01 9.35E-01 5.42E-02 -3.60E-01 1.00
10 singlet -84.844520 4.98 40157 249.028 2.20E-02 3.05E-01 -2.82E-01 -8.98E-02 4.25E-01
11 singlet -84.843547 5.01 40370 247.710 1.11E-01 9.40E-01 -1.56E-01 -4.71E-02 9.54E-01
12 singlet -84.841489 5.06 40822 244.970 3.31E-02 -4.61E-01 2.33E-01 3.05E-03 5.17E-01
13 singlet -84.840539 5.09 41030 243.726 1.16E-03 3.33E-02 -8.46E-02 -3.27E-02 9.67E-02
14 singlet -84.838838 5.13 41403 241.528 7.94E-03 6.40E-02 -1.03E-01 -2.19E-01 2.51E-01
15 singlet -84.838579 5.14 41460 241.196 1.18E-02 2.50E-01 1.00E-02 1.76E-01 3.06E-01
16 singlet -84.836666 5.19 41880 238.779 4.14E-03 -1.61E-01 3.16E-02 7.46E-02 1.80E-01
17 singlet -84.835721 5.22 42088 237.602 7.09E-03 2.32E-01 -3.48E-02 -1.10E-04 2.35E-01
18 singlet -84.834070 5.26 42450 235.574 1.01E-02 -2.54E-01 5.84E-02 -1.00E-01 2.80E-01
19 singlet -84.833555 5.28 42563 234.948 1.75E-02 2.99E-01 -2.02E-01 -7.19E-02 3.68E-01
20 singlet -84.831469 5.33 43021 232.448 5.12E-03 -1.76E-01 -2.65E-02 8.63E-02 1.98E-01
21 singlet -84.830219 5.37 43295 230.975 7.22E-02 6.06E-01 -4.08E-01 -1.18E-01 7.41E-01
22 singlet -84.829838 5.38 43379 230.529 2.58E-01 -1.32 4.24E-01 1.19E-01 1.40
23 singlet -84.828578 5.41 43655 229.070 2.76E-02 1.50E-01 -3.59E-01 -2.38E-01 4.56E-01
24 singlet -84.828326 5.42 43711 228.779 1.68E-02 -2.51E-01 -9.20E-02 -2.34E-01 3.56E-01
25 singlet -84.825109 5.51 44417 225.143 4.23E-03 -1.20E-03 -1.28E-01 1.21E-01 1.77E-01
26 singlet -84.824896 5.51 44463 224.906 1.14E-01 -3.19E-01 -5.52E-01 -6.66E-01 9.22E-01
27 singlet -84.823695 5.55 44727 223.580 1.71E-03 8.20E-02 5.66E-02 -5.15E-02 1.12E-01
28 singlet -84.822948 5.57 44891 222.764 7.40E-03 -5.87E-02 8.01E-02 2.10E-01 2.32E-01
29 singlet -84.820688 5.63 45387 220.329 1.56E-02 -1.05E-01 -3.08E-01 8.66E-02 3.37E-01
30 singlet -84.820099 5.64 45516 219.703 5.63E-02 2.46E-02 4.42E-01 -4.59E-01 6.38E-01
31 singlet -84.819485 5.66 45651 219.055 4.95E-02 2.00E-04 -4.71E-01 3.66E-01 5.97E-01
32 singlet -84.818824 5.68 45796 218.361 1.29E-02 -2.75E-01 1.10E-01 -6.86E-02 3.05E-01
33 singlet -84.816700 5.74 46262 216.161 2.65E-02 2.22E-02 -3.65E-01 -2.35E-01 4.35E-01
34 singlet -84.815715 5.76 46478 215.156 1.69E-02 2.16E-01 1.97E-01 1.86E-01 3.46E-01
35 singlet -84.815605 5.77 46503 215.044 1.34E-03 4.00E-02 3.59E-02 8.12E-02 9.74E-02
36 singlet -84.815548 5.77 46515 214.986 1.08E-02 -2.14E-02 2.29E-01 1.53E-01 2.77E-01
37 singlet -84.814939 5.78 46649 214.371 1.08E-02 -1.27E-01 -3.94E-02 -2.41E-01 2.76E-01
38 singlet -84.814605 5.79 46722 214.033 3.29E-02 -4.68E-01 -1.47E-02 1.09E-01 4.81E-01
39 singlet -84.814266 5.80 46797 213.693 2.18E-03 5.87E-03 -8.32E-02 -9.15E-02 1.23E-01
40 singlet -84.813273 5.83 47014 212.703 2.15E-02 3.78E-01 -5.96E-02 6.04E-02 3.88E-01
41 singlet -84.812904 5.84 47095 212.337 2.09E-02 -1.16E-01 3.51E-01 9.50E-02 3.82E-01
42 singlet -84.811987 5.86 47297 211.433 2.96E-03 -7.52E-02 -9.46E-02 -7.77E-02 1.43E-01
43 singlet -84.810311 5.91 47664 209.802 2.34E-02 6.52E-02 -3.25E-01 -2.27E-01 4.02E-01
44 singlet -84.810172 5.91 47695 209.667 3.07E-02 -2.35E-02 3.45E-01 3.03E-01 4.60E-01
45 singlet -84.808926 5.95 47969 208.472 1.63E-01 -2.14E-01 -8.79E-01 5.48E-01 1.05
46 singlet -84.808704 5.95 48017 208.261 2.39E-02 7.54E-02 1.79E-02 3.97E-01 4.05E-01
47 singlet -84.808122 5.97 48145 207.708 6.94E-02 2.27E-01 6.31E-01 -1.58E-01 6.89E-01
48 singlet -84.807140 6.00 48360 206.783 1.60E-02 -9.01E-02 2.24E-01 -2.24E-01 3.30E-01
49 singlet -84.806763 6.01 48443 206.429 2.78E-02 -5.18E-02 -4.30E-01 -2.98E-02 4.34E-01
50 singlet -84.805498 6.04 48721 205.253 6.60E-03 6.80E-02 1.55E-01 -1.25E-01 2.11E-01
51 singlet -84.803594 6.09 49139 203.507 5.83E-03 8.64E-02 7.31E-02 -1.62E-01 1.97E-01
52 singlet -84.803470 6.10 49166 203.395 5.95E-03 8.97E-02 -1.55E-01 -8.66E-02 1.99E-01
53 singlet -84.802672 6.12 49341 202.673 2.52E-02 1.88E-01 3.10E-01 -1.90E-01 4.10E-01
54 singlet -84.802385 6.13 49404 202.415 1.18E-02 -1.43E-01 -1.70E-01 -1.70E-01 2.80E-01
55 singlet -84.802185 6.13 49448 202.235 5.80E-03 -5.12E-02 5.99E-02 1.80E-01 1.96E-01
56 singlet -84.801957 6.14 49498 202.030 5.03E-03 -1.01E-01 4.78E-02 -1.44E-01 1.82E-01
57 singlet -84.800023 6.19 49922 200.313 1.18E-02 -1.91E-01 -5.05E-02 -1.97E-01 2.79E-01
58 singlet -84.799456 6.20 50047 199.814 1.80E-03 -1.70E-02 -8.24E-02 6.89E-02 1.08E-01
59 singlet -84.799318 6.21 50077 199.694 2.71E-02 -1.35E-01 3.64E-01 1.66E-01 4.22E-01
60 singlet -84.798330 6.24 50294 198.833 6.91E-03 -4.72E-02 2.35E-02 -2.06E-01 2.12E-01
61 singlet -84.798100 6.24 50344 198.634 1.81E-02 5.40E-03 -3.41E-01 -5.03E-02 3.44E-01
62 singlet -84.798045 6.24 50357 198.586 4.19E-03 -6.74E-02 -1.17E-01 -9.55E-02 1.65E-01
63 singlet -84.797965 6.25 50374 198.517 1.08E-02 4.96E-02 6.07E-02 -2.54E-01 2.66E-01
64 singlet -84.797200 6.27 50542 197.857 2.36E-02 4.88E-02 3.85E-01 -5.48E-02 3.92E-01
65 singlet -84.797060 6.27 50573 197.737 5.32E-03 1.31E-01 2.81E-02 -1.28E-01 1.86E-01
66 singlet -84.796652 6.28 50662 197.388 1.93E-02 1.80E-01 2.92E-01 8.45E-02 3.54E-01
67 singlet -84.796253 6.29 50750 197.047 1.55E-03 2.42E-02 4.60E-04 9.73E-02 1.00E-01
68 singlet -84.796048 6.30 50795 196.873 9.98E-03 2.43E-01 -1.44E-03 7.29E-02 2.54E-01
69 singlet -84.794995 6.33 51026 195.980 8.06E-03 -8.23E-02 -1.27E-01 -1.70E-01 2.28E-01
70 singlet -84.794714 6.33 51088 195.744 3.58E-04 1.99E-02 3.82E-02 2.11E-02 4.80E-02
71 singlet -84.793840 6.36 51280 195.012 2.39E-02 2.22E-02 2.96E-01 2.55E-01 3.91E-01
72 singlet -84.793307 6.37 51396 194.568 1.87E-03 4.40E-03 -1.06E-01 -2.52E-02 1.09E-01
73 singlet -84.792938 6.38 51477 194.262 1.36E-02 -1.85E-01 -2.88E-02 2.28E-01 2.95E-01
74 singlet -84.792900 6.38 51486 194.230 7.28E-03 -1.21E-01 -1.67E-01 -6.01E-02 2.15E-01
75 singlet -84.792564 6.39 51560 193.952 3.19E-03 1.27E-01 4.43E-02 -4.69E-02 1.42E-01
76 singlet -84.791872 6.41 51711 193.383 1.03E-03 3.76E-02 -4.00E-02 5.98E-02 8.12E-02
77 singlet -84.790843 6.44 51937 192.542 4.72E-03 1.54E-01 -6.76E-03 7.82E-02 1.73E-01
78 singlet -84.790725 6.44 51963 192.446 3.40E-03 4.34E-02 -5.02E-02 1.31E-01 1.46E-01
79 singlet -84.790547 6.45 52002 192.301 7.83E-03 -1.57E-01 -1.02E-01 -1.19E-01 2.22E-01
80 singlet -84.789780 6.47 52170 191.681 8.47E-05 6.47E-03 1.93E-02 -1.08E-02 2.30E-02
81 singlet -84.788703 6.50 52407 190.817 1.17E-03 -3.91E-02 -8.55E-03 -7.60E-02 8.59E-02
82 singlet -84.788214 6.51 52514 190.426 3.65E-03 -9.03E-02 1.01E-01 6.63E-02 1.51E-01
83 singlet -84.787835 6.52 52597 190.126 7.80E-04 -5.41E-02 4.29E-02 1.02E-02 6.99E-02
84 singlet -84.785565 6.58 53096 188.341 1.92E-02 -3.16E-01 6.63E-02 1.20E-01 3.45E-01
85 singlet -84.785196 6.59 53177 188.054 6.20E-03 -1.94E-01 -2.00E-02 5.19E-03 1.96E-01
86 singlet -84.783806 6.63 53482 186.982 1.34E-01 -5.51E-01 -7.01E-01 1.76E-01 9.09E-01
87 singlet -84.783078 6.65 53641 186.425 4.53E-02 -4.31E-01 -3.34E-02 -3.02E-01 5.27E-01
88 singlet -84.782939 6.65 53672 186.319 2.33E-02 2.59E-01 -6.86E-02 2.67E-01 3.78E-01
89 singlet -84.782328 6.67 53806 185.855 1.00E-01 7.20E-01 -3.08E-01 -5.46E-02 7.85E-01
90 singlet -84.781873 6.68 53906 185.510 1.05E-01 7.06E-01 -2.93E-01 -2.37E-01 8.01E-01
91 singlet -84.781470 6.69 53994 185.206 1.18E-01 7.93E-01 2.53E-01 -1.74E-01 8.51E-01
92 singlet -84.780583 6.72 54189 184.541 7.40E-02 -3.58E-01 -4.90E-01 2.84E-01 6.70E-01
93 singlet -84.779909 6.74 54337 184.039 3.85E-01 -2.18E-01 1.33 -7.12E-01 1.52
94 singlet -84.779481 6.75 54431 183.721 2.59E-01 -1.06E-02 -1.01 7.37E-01 1.25
95 singlet -84.779330 6.75 54464 183.609 1.04E-01 3.61E-01 6.35E-01 -3.08E-01 7.93E-01
96 singlet -84.778283 6.78 54694 182.838 3.66E-02 -1.99E-01 3.88E-01 -1.71E-01 4.69E-01
97 singlet -84.777887 6.79 54781 182.548 7.96E-02 6.67E-02 5.64E-01 -3.93E-01 6.92E-01
98 singlet -84.777642 6.80 54835 182.369 6.19E-02 5.28E-01 -3.02E-01 3.79E-02 6.09E-01
99 singlet -84.777251 6.81 54920 182.084 3.99E-02 3.78E-01 3.09E-01 -1.96E-02 4.89E-01
100 singlet -84.777028 6.82 54969 181.922 6.19E-03 1.30E-02 -1.28E-01 -1.43E-01 1.92E-01
101 singlet -84.776814 6.82 55016 181.766 2.42E-03 -3.19E-02 1.08E-01 4.24E-02 1.20E-01
102 singlet -84.776031 6.84 55188 181.201 3.69E-02 1.50E-02 -4.69E-01 1.94E-03 4.69E-01
103 singlet -84.775667 6.85 55268 180.939 2.28E-02 -9.71E-02 2.45E-01 -2.58E-01 3.69E-01
104 singlet -84.775507 6.86 55303 180.824 4.19E-03 1.02E-01 8.17E-02 8.86E-02 1.57E-01
105 singlet -84.775335 6.86 55341 180.701 3.80E-02 -1.61E-01 -4.02E-01 -1.95E-01 4.75E-01
106 singlet -84.775259 6.86 55357 180.646 8.66E-03 -7.11E-03 -8.79E-02 -2.09E-01 2.27E-01
107 singlet -84.775017 6.87 55411 180.473 7.10E-02 1.22E-01 -5.67E-01 2.91E-01 6.49E-01
108 singlet -84.774607 6.88 55501 180.180 2.26E-02 -2.61E-01 -1.76E-01 -1.87E-01 3.66E-01
109 singlet -84.774273 6.89 55574 179.942 6.89E-02 -3.56E-01 -4.76E-01 -2.32E-01 6.38E-01
110 singlet -84.773916 6.90 55652 179.689 4.29E-01 -7.18E-01 -1.34 -4.71E-01 1.59
111 singlet -84.773498 6.91 55744 179.393 9.31E-02 -8.83E-02 1.37E-01 7.23E-01 7.41E-01
112 singlet -84.772878 6.93 55880 178.957 4.51E-02 -1.78E-02 -4.12E-01 -3.09E-01 5.15E-01
113 singlet -84.772868 6.93 55882 178.950 1.77E-01 4.60E-01 -7.83E-01 -4.71E-01 1.02
114 singlet -84.772653 6.93 55929 178.799 1.08E-01 2.57E-01 6.83E-01 -3.24E-01 7.99E-01
115 singlet -84.772489 6.94 55965 178.684 2.08E-02 1.51E-01 -3.15E-02 -3.14E-01 3.50E-01
116 singlet -84.772303 6.94 56006 178.554 1.01E-01 5.89E-02 -2.38E-01 -7.31E-01 7.71E-01
117 singlet -84.771985 6.95 56076 178.331 4.44E-02 -4.38E-02 -1.70E-01 4.79E-01 5.10E-01
118 singlet -84.771648 6.96 56150 178.096 5.59E-03 -5.59E-02 -1.55E-01 7.50E-02 1.81E-01
119 singlet -84.770850 6.98 56325 177.542 3.13E-03 -9.73E-02 -2.57E-02 -9.03E-02 1.35E-01
120 singlet -84.770255 7.00 56456 177.132 4.93E-03 -9.75E-02 1.02E-01 -9.36E-02 1.69E-01
121 singlet -84.770090 7.00 56492 177.018 1.35E-02 6.04E-02 2.74E-01 -1.59E-02 2.81E-01
122 singlet -84.769753 7.01 56566 176.787 1.77E-03 8.74E-02 -5.14E-02 4.04E-03 1.01E-01
123 singlet -84.769491 7.02 56623 176.607 2.93E-02 -2.72E-02 2.66E-01 -3.14E-01 4.13E-01
124 singlet -84.769085 7.03 56712 176.330 2.83E-02 -1.33E-01 2.51E-01 2.88E-01 4.05E-01
125 singlet -84.768858 7.04 56762 176.175 4.35E-03 -1.84E-02 -1.45E-01 -6.12E-02 1.58E-01
126 singlet -84.768575 7.05 56824 175.983 1.07E-02 1.49E-01 -1.02E-01 1.71E-01 2.5E-01
127 singlet -84.768390 7.05 56865 175.857 5.22E-03 -1.02E-02 1.20E-01 1.25E-01 1.73E-01
128 singlet -84.767568 7.07 57045 175.301 1.31E-02 -1.08E-01 9.45E-02 2.35E-01 2.75E-01
129 singlet -84.767442 7.08 57073 175.216 9.14E-03 1.98E-01 -1.10E-01 3.23E-02 2.29E-01
130 singlet -84.766667 7.10 57243 174.695 7.79E-03 -9.46E-02 -7.89E-02 -1.72E-01 2.11E-01
131 singlet -84.766084 7.11 57371 174.305 5.48E-03 -3.58E-02 -9.34E-02 -1.46E-01 1.77E-01
132 singlet -84.766008 7.12 57388 174.254 1.41E-01 -2.80E-02 8.56E-01 -2.81E-01 9.01E-01
133 singlet -84.765438 7.13 57513 173.876 2.23E-02 2.40E-02 1.44E-01 -3.25E-01 3.57E-01
134 singlet -84.764724 7.15 57670 173.403 2.40E-02 2.10E-01 2.42E-01 1.84E-01 3.70E-01
135 singlet -84.764561 7.15 57705 173.296 1.21E-01 -8.04E-03 -7.87E-01 -2.72E-01 8.32E-01
136 singlet -84.764481 7.16 57723 173.243 1.25E-02 -1.35E-01 -2.65E-02 2.29E-01 2.67E-01
137 singlet -84.764117 7.17 57803 173.004 1.78E-02 -2.28E-01 -5.49E-02 -2.16E-01 3.19E-01
138 singlet -84.763482 7.18 57942 172.588 1.79E-03 1.30E-02 9.33E-02 -3.65E-02 1.01E-01
139 singlet -84.762983 7.20 58052 172.262 2.98E-03 -1.25E-01 1.05E-02 3.12E-02 1.30E-01
140 singlet -84.762949 7.20 58059 172.240 4.51E-02 -4.50E-01 -1.62E-01 1.62E-01 5.05E-01
141 singlet -84.762682 7.21 58118 172.066 2.46E-02 -3.31E-01 -6.50E-02 -1.60E-01 3.73E-01
142 singlet -84.762456 7.21 58167 171.920 7.51E-03 7.67E-02 -7.98E-02 1.73E-01 2.06E-01
143 singlet -84.761763 7.23 58320 171.471 4.95E-03 -1.03E-01 -1.15E-01 -6.38E-02 1.67E-01
144 singlet -84.761278 7.24 58426 171.159 1.92E-02 -9.08E-02 -3.15E-01 -2.27E-02 3.29E-01
145 singlet -84.761118 7.25 58461 171.056 4.34E-03 1.20E-01 9.75E-02 2.02E-02 1.56E-01
146 singlet -84.760349 7.27 58630 170.564 2.45E-02 5.12E-02 -3.18E-01 1.84E-01 3.71E-01
147 singlet -84.760295 7.27 58642 170.529 2.04E-02 -1.28E-02 3.26E-01 -8.99E-02 3.38E-01
148 singlet -84.759903 7.28 58728 170.279 2.57E-05 -7.02E-03 5.53E-03 8.03E-03 1.18E-02
149 singlet -84.759728 7.29 58766 170.168 1.04E-03 6.80E-02 3.23E-02 1.37E-02 7.65E-02
150 singlet -84.759399 7.29 58838 169.959 7.61E-03 2.02E-01 2.73E-02 -2.93E-02 2.06E-01
151 singlet -84.758768 7.31 58977 169.560 6.20E-03 8.56E-02 1.56E-01 -5.28E-02 1.86E-01
152 singlet -84.758543 7.32 59026 169.418 7.19E-03 -4.57E-02 1.94E-01 4.19E-03 2.00E-01
153 singlet -84.758069 7.33 59130 169.120 2.56E-02 -2.57E-02 -3.76E-01 -1.32E-02 3.77E-01
154 singlet -84.757940 7.33 59158 169.039 1.36E-03 -4.98E-03 7.72E-02 -4.03E-02 8.72E-02
155 singlet -84.757396 7.35 59278 168.698 1.43E-03 3.58E-02 -1.85E-02 -7.96E-02 8.92E-02
156 singlet -84.757260 7.35 59308 168.614 2.99E-02 -3.95E-01 -2.59E-02 9.74E-02 4.07E-01
157 singlet -84.757090 7.36 59345 168.508 1.26E-02 -1.00E-02 2.47E-01 -9.36E-02 2.64E-01
158 singlet -84.756895 7.36 59388 168.386 2.69E-02 -3.82E-01 -5.86E-02 -2.74E-03 3.86E-01
159 singlet -84.756695 7.37 59432 168.262 1.87E-02 -2.73E-01 -5.35E-02 1.61E-01 3.22E-01
160 singlet -84.756523 7.37 59470 168.155 2.93E-02 -3.47E-01 2.00E-01 4.30E-02 4.03E-01
161 singlet -84.756239 7.38 59532 167.979 2.70E-04 -1.19E-02 3.47E-02 -1.22E-02 3.87E-02
162 singlet -84.755892 7.39 59608 167.765 4.77E-03 -3.73E-02 -1.33E-01 -8.46E-02 1.62E-01
163 singlet -84.755696 7.40 59651 167.643 1.45E-02 1.78E-01 2.60E-02 -2.18E-01 2.83E-01
164 singlet -84.755092 7.41 59784 167.272 5.74E-03 -1.08E-01 8.96E-02 -1.08E-01 1.77E-01
165 singlet -84.754785 7.42 59851 167.083 8.32E-03 -1.82E-01 9.38E-02 -5.96E-02 2.13E-01
166 singlet -84.754690 7.42 59872 167.025 1.78E-03 -6.19E-02 -7.52E-02 1.77E-02 9.90E-02
167 singlet -84.754572 7.43 59898 166.953 3.32E-03 1.16E-01 -5.92E-02 -3.60E-02 1.35E-01
168 singlet -84.754291 7.43 59959 166.781 1.60E-03 -7.44E-02 -2.69E-02 -5.03E-02 9.38E-02
169 singlet -84.754247 7.44 59969 166.754 7.30E-03 -5.07E-02 -1.09E-02 1.93E-01 2.00E-01
170 singlet -84.753894 7.44 60047 166.539 1.17E-02 5.01E-02 -1.66E-01 1.85E-01 2.54E-01
171 singlet -84.753631 7.45 60104 166.379 2.67E-03 -2.98E-02 -5.68E-02 1.02E-01 1.20E-01
172 singlet -84.753436 7.46 60147 166.261 7.34E-03 3.53E-02 -5.09E-02 -1.90E-01 2.00E-01
173 singlet -84.753124 7.47 60216 166.072 2.26E-02 -2.63E-01 2.09E-01 1.03E-01 3.52E-01
174 singlet -84.752878 7.47 60269 165.923 6.95E-03 -1.01E-01 -8.03E-02 1.46E-01 1.94E-01
175 singlet -84.752482 7.48 60356 165.684 3.71E-03 -1.19E-01 1.61E-03 -7.75E-02 1.42E-01
176 singlet -84.752441 7.48 60366 165.659 2.03E-02 -1.18E-01 2.72E-01 -1.50E-01 3.32E-01
177 singlet -84.751766 7.50 60514 165.254 2.02E-03 4.87E-02 -4.14E-02 -8.30E-02 1.04E-01
178 singlet -84.751309 7.52 60614 164.981 1.63E-02 2.54E-01 3.59E-02 1.50E-01 2.98E-01
179 singlet -84.750786 7.53 60729 164.668 1.27E-02 2.02E-01 8.59E-02 1.44E-01 2.62E-01
180 singlet -84.750607 7.53 60768 164.562 4.41E-03 -1.54E-01 4.19E-03 1.26E-02 1.54E-01
181 singlet -84.750419 7.54 60809 164.450 3.78E-03 -1.34E-01 -1.39E-02 4.64E-02 1.43E-01
182 singlet -84.749982 7.55 60905 164.192 5.76E-03 1.89E-02 -1.75E-01 -8.67E-03 1.76E-01
183 singlet -84.749694 7.56 60968 164.021 4.96E-03 -5.87E-03 -1.12E-01 1.19E-01 1.63E-01
184 singlet -84.749118 7.57 61095 163.682 5.44E-03 1.67E-01 -3.36E-02 -6.70E-03 1.71E-01
185 singlet -84.748170 7.60 61303 163.126 1.61E-02 2.14E-01 -2.00E-01 -2.18E-02 2.94E-01
186 singlet -84.747967 7.61 61347 163.008 5.11E-04 -1.40E-02 -3.42E-02 -3.70E-02 5.23E-02
187 singlet -84.747828 7.61 61378 162.927 2.71E-03 -7.12E-02 3.00E-02 -9.26E-02 1.20E-01
188 singlet -84.747660 7.61 61415 162.829 5.30E-03 1.63E-01 7.74E-03 3.88E-02 1.68E-01
189 singlet -84.747342 7.62 61484 162.644 3.76E-04 -1.45E-02 -2.78E-02 3.20E-02 4.48E-02
190 singlet -84.747196 7.63 61517 162.560 1.10E-02 2.63E-02 1.60E-01 1.81E-01 2.43E-01
191 singlet -84.746710 7.64 61623 162.278 2.95E-03 1.17E-01 4.40E-02 1.12E-02 1.25E-01
192 singlet -84.746335 7.65 61706 162.061 8.03E-03 1.88E-01 -4.97E-02 -7.07E-02 2.07E-01
193 singlet -84.745475 7.67 61894 161.568 9.41E-03 -1.26E-01 1.76E-01 5.41E-02 2.23E-01
194 singlet -84.744685 7.70 62068 161.116 1.55E-02 1.80E-01 1.80E-01 1.31E-01 2.87E-01
195 singlet -84.743998 7.71 62218 160.726 1.46E-02 -1.35E-01 2.42E-01 -2.64E-02 2.78E-01
196 singlet -84.743503 7.73 62327 160.445 1.04E-03 -1.59E-02 -7.22E-02 6.87E-03 7.42E-02
197 singlet -84.743347 7.73 62361 160.357 5.08E-04 -2.71E-02 4.20E-02 1.31E-02 5.18E-02
198 singlet -84.743243 7.73 62384 160.299 2.13E-02 2.16E-01 -1.11E-01 -2.31E-01 3.35E-01
199 singlet -84.743035 7.74 62430 160.181 7.92E-03 1.89E-01 -2.55E-02 -7.15E-02 2.04E-01
200 singlet -84.742581 7.75 62529 159.926 2.15E-03 4.33E-02 2.50E-02 -9.39E-02 1.06E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.12Osc. strength : 6.71E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7165 106a -0.9048 35.3
101a -6.7165 107a -0.7145 1.97
102a -6.7022 105a -1.1175 53.87
102a -6.7022 106a -0.9048 2.95
103a -6.5629 105a -1.1175 2.97

2 singlet∆E (eV): 4.12Osc. strength : 3.18E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.9153 105a -1.1175 1.01
101a -6.7165 105a -1.1175 56.3
102a -6.7022 106a -0.9048 34.43
102a -6.7022 107a -0.7145 1.95
103a -6.5629 106a -0.9048 1.89

3 singlet∆E (eV): 4.27Osc. strength : 4.71E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -6.1370 105a -1.1175 96.11

4 singlet∆E (eV): 4.54Osc. strength : 3.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.5629 105a -1.1175 1.01
104a -6.1370 106a -0.9048 40.93
104a -6.1370 107a -0.7145 52.36

5 singlet∆E (eV): 4.62Osc. strength : 6.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -6.1370 106a -0.9048 53.51
104a -6.1370 107a -0.7145 41.12

6 singlet∆E (eV): 4.76Osc. strength : 7.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 105a -1.1175 1.14
98a -7.3998 107a -0.7145 1.76
104a -6.1370 108a -0.5825 90.14

7 singlet∆E (eV): 4.83Osc. strength : 2.75E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3998 105a -1.1175 1.08
102a -6.7022 105a -1.1175 2.58
103a -6.5629 105a -1.1175 88.56
104a -6.1370 106a -0.9048 1.1

8 singlet∆E (eV): 4.89Osc. strength : 6.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1790 108a -0.5825 1.4
103a -6.5629 106a -0.9048 1.05
103a -6.5629 107a -0.7145 3.23
104a -6.1370 108a -0.5825 1.45
104a -6.1370 109a -0.4365 86.95

9 singlet∆E (eV): 4.92Osc. strength : 1.21E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1790 108a -0.5825 1.31
103a -6.5629 106a -0.9048 46.65
103a -6.5629 107a -0.7145 42.4
104a -6.1370 110a -0.3644 1.2

10 singlet∆E (eV): 4.98Osc. strength : 2.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1790 110a -0.3644 1.04
103a -6.5629 106a -0.9048 5.93
104a -6.1370 109a -0.4365 1.11
104a -6.1370 110a -0.3644 87.86

11 singlet∆E (eV): 5.01Osc. strength : 1.11E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7165 107a -0.7145 5.09
101a -6.7165 108a -0.5825 1.39
102a -6.7022 106a -0.9048 2.23
102a -6.7022 107a -0.7145 4.1
103a -6.5629 106a -0.9048 31.45
103a -6.5629 107a -0.7145 34.46
103a -6.5629 108a -0.5825 4.13
104a -6.1370 109a -0.4365 2.32
104a -6.1370 110a -0.3644 5.84

12 singlet∆E (eV): 5.06Osc. strength : 3.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7165 106a -0.9048 2.14
101a -6.7165 107a -0.7145 36.52
102a -6.7022 107a -0.7145 13.99
102a -6.7022 108a -0.5825 4.96
102a -6.7022 109a -0.4365 2.44
103a -6.5629 106a -0.9048 5.4
103a -6.5629 107a -0.7145 8.75
103a -6.5629 108a -0.5825 12.32
103a -6.5629 109a -0.4365 2.47
104a -6.1370 109a -0.4365 1.97

13 singlet∆E (eV): 5.09Osc. strength : 1.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1790 107a -0.7145 2.36
101a -6.7165 108a -0.5825 10.14
101a -6.7165 109a -0.4365 4.33
102a -6.7022 106a -0.9048 3.49
102a -6.7022 107a -0.7145 30.71
102a -6.7022 108a -0.5825 1.3
103a -6.5629 108a -0.5825 35.31
103a -6.5629 109a -0.4365 4.63

14 singlet∆E (eV): 5.13Osc. strength : 7.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.9153 105a -1.1175 47.18
100a -6.9153 108a -0.5825 1.52
101a -6.7165 105a -1.1175 1.62
101a -6.7165 106a -0.9048 4.15
101a -6.7165 107a -0.7145 7.42
101a -6.7165 108a -0.5825 3.04
102a -6.7022 105a -1.1175 3.08
102a -6.7022 107a -0.7145 4.49
102a -6.7022 108a -0.5825 7.58
102a -6.7022 109a -0.4365 2.6

15 singlet∆E (eV): 5.14Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1790 107a -0.7145 1.31
100a -6.9153 105a -1.1175 33.98
101a -6.7165 105a -1.1175 2.9
101a -6.7165 107a -0.7145 10.69
101a -6.7165 108a -0.5825 2.11
102a -6.7022 106a -0.9048 2.82
102a -6.7022 107a -0.7145 5.81
102a -6.7022 108a -0.5825 12.21
102a -6.7022 109a -0.4365 3.76
103a -6.5629 108a -0.5825 15.13

16 singlet∆E (eV): 5.19Osc. strength : 4.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.5629 112a 0.1096 3.82
104a -6.1370 111a -0.1412 87.62
104a -6.1370 113a 0.2491 1.08

17 singlet∆E (eV): 5.22Osc. strength : 7.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5522 105a -1.1175 1.04
97a -7.5522 108a -0.5825 2.64
97a -7.5522 109a -0.4365 8.58
97a -7.5522 110a -0.3644 4.6
99a -7.1790 107a -0.7145 1.15
99a -7.1790 110a -0.3644 1.07
100a -6.9153 105a -1.1175 1.83
100a -6.9153 107a -0.7145 6.85
100a -6.9153 108a -0.5825 16.76
100a -6.9153 109a -0.4365 2.24

18 singlet∆E (eV): 5.26Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7165 105a -1.1175 23.59
101a -6.7165 106a -0.9048 12.81
101a -6.7165 108a -0.5825 1.17
102a -6.7022 105a -1.1175 19.73
102a -6.7022 106a -0.9048 35.74
102a -6.7022 107a -0.7145 2.07
102a -6.7022 108a -0.5825 1.42

19 singlet∆E (eV): 5.28Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.9153 105a -1.1175 8.53
100a -6.9153 106a -0.9048 7
101a -6.7165 105a -1.1175 9.47
101a -6.7165 106a -0.9048 38.48
101a -6.7165 107a -0.7145 1.27
102a -6.7022 105a -1.1175 14.97
102a -6.7022 106a -0.9048 13.38

20 singlet∆E (eV): 5.33Osc. strength : 5.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.9153 106a -0.9048 37.95
100a -6.9153 107a -0.7145 41.9
100a -6.9153 110a -0.3644 1.46
101a -6.7165 105a -1.1175 2.84
101a -6.7165 106a -0.9048 2.54
102a -6.7022 105a -1.1175 1.56
102a -6.7022 106a -0.9048 2.29
103a -6.5629 110a -0.3644 2.7

21 singlet∆E (eV): 5.37Osc. strength : 7.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3998 106a -0.9048 1.9
98a -7.3998 109a -0.4365 2.48
99a -7.1790 105a -1.1175 12.58
100a -6.9153 106a -0.9048 4.65
100a -6.9153 107a -0.7145 4.62
100a -6.9153 108a -0.5825 5.29
102a -6.7022 109a -0.4365 1.4
103a -6.5629 108a -0.5825 8.42
103a -6.5629 109a -0.4365 47.43
103a -6.5629 110a -0.3644 1.36

22 singlet∆E (eV): 5.38Osc. strength : 2.58E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3998 106a -0.9048 5.36
99a -7.1790 105a -1.1175 69.29
99a -7.1790 106a -0.9048 1.18
103a -6.5629 108a -0.5825 1.74
103a -6.5629 109a -0.4365 10.56

23 singlet∆E (eV): 5.41Osc. strength : 2.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.9153 106a -0.9048 27.5
100a -6.9153 107a -0.7145 19.46
100a -6.9153 109a -0.4365 1.48
103a -6.5629 110a -0.3644 3.1
103a -6.5629 111a -0.1412 10.27
104a -6.1370 112a 0.1096 28.45

24 singlet∆E (eV): 5.42Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.9153 106a -0.9048 15.94
100a -6.9153 107a -0.7145 13.33
100a -6.9153 109a -0.4365 2.14
100a -6.9153 110a -0.3644 2.16
103a -6.5629 108a -0.5825 1.81
103a -6.5629 109a -0.4365 7.38
103a -6.5629 111a -0.1412 14.31
104a -6.1370 112a 0.1096 33.13

25 singlet∆E (eV): 5.51Osc. strength : 4.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5522 110a -0.3644 1.13
98a -7.3998 105a -1.1175 3.99
98a -7.3998 110a -0.3644 1.33
99a -7.1790 106a -0.9048 3.17
100a -6.9153 108a -0.5825 19.67
100a -6.9153 109a -0.4365 2.41
100a -6.9153 110a -0.3644 1.95
101a -6.7165 107a -0.7145 4.05
101a -6.7165 108a -0.5825 4.95
102a -6.7022 108a -0.5825 8.57

26 singlet∆E (eV): 5.51Osc. strength : 1.14E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3998 105a -1.1175 45.71
99a -7.1790 106a -0.9048 34.76
100a -6.9153 108a -0.5825 2.66
101a -6.7165 108a -0.5825 1.86
103a -6.5629 110a -0.3644 4.28

27 singlet∆E (eV): 5.55Osc. strength : 1.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5522 110a -0.3644 1.27
99a -7.1790 106a -0.9048 1.08
99a -7.1790 107a -0.7145 1.55
100a -6.9153 108a -0.5825 1.5
100a -6.9153 109a -0.4365 7.44
100a -6.9153 110a -0.3644 12.05
101a -6.7165 107a -0.7145 19.18
102a -6.7022 107a -0.7145 4.85
102a -6.7022 108a -0.5825 22.02
102a -6.7022 109a -0.4365 2.74

28 singlet∆E (eV): 5.57Osc. strength : 7.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3998 105a -1.1175 1.58
100a -6.9153 108a -0.5825 2.76
100a -6.9153 109a -0.4365 6.71
100a -6.9153 110a -0.3644 7.01
101a -6.7165 107a -0.7145 4.45
101a -6.7165 108a -0.5825 32.68
101a -6.7165 109a -0.4365 3.76
101a -6.7165 110a -0.3644 1.82
102a -6.7022 107a -0.7145 23.55
102a -6.7022 108a -0.5825 5.16

29 singlet∆E (eV): 5.63Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.9153 107a -0.7145 1.97
100a -6.9153 108a -0.5825 14.26
100a -6.9153 109a -0.4365 5.05
101a -6.7165 107a -0.7145 1.2
101a -6.7165 108a -0.5825 16.25
101a -6.7165 111a -0.1412 5.04
101a -6.7165 112a 0.1096 10.64
102a -6.7022 107a -0.7145 1.2
102a -6.7022 108a -0.5825 13.4
102a -6.7022 109a -0.4365 2.25

30 singlet∆E (eV): 5.64Osc. strength : 5.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.9153 108a -0.5825 1.82
101a -6.7165 108a -0.5825 1.29
101a -6.7165 109a -0.4365 1.28
101a -6.7165 110a -0.3644 1.25
101a -6.7165 111a -0.1412 18.75
101a -6.7165 112a 0.1096 11.82
101a -6.7165 113a 0.2491 1.61
101a -6.7165 116a 0.6399 1.09
102a -6.7022 108a -0.5825 2.1
102a -6.7022 109a -0.4365 1.05

31 singlet∆E (eV): 5.66Osc. strength : 4.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1790 107a -0.7145 1.14
100a -6.9153 108a -0.5825 7.89
100a -6.9153 109a -0.4365 2.88
101a -6.7165 107a -0.7145 1.32
101a -6.7165 108a -0.5825 10.29
101a -6.7165 110a -0.3644 1.08
101a -6.7165 111a -0.1412 24.84
101a -6.7165 112a 0.1096 7.4
101a -6.7165 114a 0.3865 1.15
101a -6.7165 117a 0.6905 1.04

32 singlet∆E (eV): 5.68Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3998 105a -1.1175 25.99
98a -7.3998 106a -0.9048 1.48
99a -7.1790 105a -1.1175 2.22
99a -7.1790 106a -0.9048 39.82
99a -7.1790 107a -0.7145 16.14
100a -6.9153 108a -0.5825 1.98
100a -6.9153 109a -0.4365 1.31
100a -6.9153 110a -0.3644 1.65

33 singlet∆E (eV): 5.74Osc. strength : 2.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3998 105a -1.1175 5.4
99a -7.1790 106a -0.9048 3.39
99a -7.1790 107a -0.7145 11.87
100a -6.9153 108a -0.5825 2.7
100a -6.9153 110a -0.3644 3.78
101a -6.7165 107a -0.7145 2.43
101a -6.7165 109a -0.4365 6.91
102a -6.7022 108a -0.5825 3.89
102a -6.7022 109a -0.4365 49.51
103a -6.5629 109a -0.4365 2.42

34 singlet∆E (eV): 5.76Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3998 106a -0.9048 2.18
99a -7.1790 107a -0.7145 10.66
102a -6.7022 109a -0.4365 6.05
103a -6.5629 111a -0.1412 7.03
103a -6.5629 112a 0.1096 1.38
104a -6.1370 111a -0.1412 1.11
104a -6.1370 112a 0.1096 3.36
104a -6.1370 113a 0.2491 48.45
104a -6.1370 114a 0.3865 6.02
104a -6.1370 115a 0.5616 2.09

35 singlet∆E (eV): 5.77Osc. strength : 1.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1790 107a -0.7145 1.4
101a -6.7165 108a -0.5825 7.93
101a -6.7165 109a -0.4365 63.26
102a -6.7022 107a -0.7145 1.66
102a -6.7022 108a -0.5825 4.38
102a -6.7022 109a -0.4365 12.29
102a -6.7022 110a -0.3644 1.35
104a -6.1370 113a 0.2491 1.08

36 singlet∆E (eV): 5.77Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3998 105a -1.1175 5.13
98a -7.3998 106a -0.9048 1.16
99a -7.1790 106a -0.9048 6.5
99a -7.1790 107a -0.7145 34.53
99a -7.1790 108a -0.5825 1.65
101a -6.7165 109a -0.4365 9.22
102a -6.7022 109a -0.4365 9.12
102a -6.7022 110a -0.3644 1.05
102a -6.7022 111a -0.1412 1.08
103a -6.5629 108a -0.5825 1.04

37 singlet∆E (eV): 5.78Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5522 105a -1.1175 13.96
98a -7.3998 105a -1.1175 1.8
98a -7.3998 106a -0.9048 17.82
99a -7.1790 105a -1.1175 1.81
99a -7.1790 106a -0.9048 1.57
99a -7.1790 111a -0.1412 2.36
103a -6.5629 111a -0.1412 1.96
103a -6.5629 112a 0.1096 5.45
104a -6.1370 112a 0.1096 1.27
104a -6.1370 113a 0.2491 1.81

38 singlet∆E (eV): 5.79Osc. strength : 3.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5522 105a -1.1175 52.3
98a -7.3998 106a -0.9048 3.98
99a -7.1790 106a -0.9048 1.01
99a -7.1790 111a -0.1412 1.54
100a -6.9153 109a -0.4365 1.17
103a -6.5629 112a 0.1096 4.77
104a -6.1370 113a 0.2491 3.24
104a -6.1370 114a 0.3865 19.37

39 singlet∆E (eV): 5.80Osc. strength : 2.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5522 105a -1.1175 1.24
102a -6.7022 111a -0.1412 3.04
103a -6.5629 111a -0.1412 46.26
104a -6.1370 112a 0.1096 19.09
104a -6.1370 113a 0.2491 11.7
104a -6.1370 114a 0.3865 9.65

40 singlet∆E (eV): 5.83Osc. strength : 2.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5522 105a -1.1175 23.59
98a -7.3998 105a -1.1175 1.8
98a -7.3998 106a -0.9048 49.38
99a -7.1790 105a -1.1175 3.38
99a -7.1790 108a -0.5825 1.77
102a -6.7022 110a -0.3644 4.77
103a -6.5629 112a 0.1096 1.08
104a -6.1370 113a 0.2491 2.18
104a -6.1370 114a 0.3865 3.07

41 singlet∆E (eV): 5.84Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3998 106a -0.9048 5.48
99a -7.1790 107a -0.7145 1.86
100a -6.9153 109a -0.4365 4.79
101a -6.7165 110a -0.3644 8.26
102a -6.7022 110a -0.3644 65.68
102a -6.7022 111a -0.1412 2.31
103a -6.5629 110a -0.3644 2.5

42 singlet∆E (eV): 5.86Osc. strength : 2.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.9153 109a -0.4365 1.56
101a -6.7165 109a -0.4365 1.44
101a -6.7165 110a -0.3644 75.27
101a -6.7165 111a -0.1412 2.25
102a -6.7022 110a -0.3644 13.16

43 singlet∆E (eV): 5.91Osc. strength : 2.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5522 108a -0.5825 2.8
97a -7.5522 110a -0.3644 1.29
98a -7.3998 107a -0.7145 2.8
99a -7.1790 108a -0.5825 6.04
99a -7.1790 111a -0.1412 4
100a -6.9153 108a -0.5825 1.86
100a -6.9153 109a -0.4365 17.2
100a -6.9153 110a -0.3644 10.3
101a -6.7165 110a -0.3644 2.35
102a -6.7022 110a -0.3644 1.88

44 singlet∆E (eV): 5.91Osc. strength : 3.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5522 108a -0.5825 2.83
98a -7.3998 107a -0.7145 4.92
99a -7.1790 110a -0.3644 1.23
99a -7.1790 111a -0.1412 4.14
100a -6.9153 108a -0.5825 1.47
100a -6.9153 109a -0.4365 14.12
100a -6.9153 110a -0.3644 9.69
101a -6.7165 110a -0.3644 1.81
102a -6.7022 112a 0.1096 1.15
103a -6.5629 112a 0.1096 19.17

45 singlet∆E (eV): 5.95Osc. strength : 1.63E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 105a -1.1175 5.83
94a -8.4085 106a -0.9048 5.3
96a -8.3225 105a -1.1175 6.29
96a -8.3225 107a -0.7145 6.85
96a -8.3225 108a -0.5825 4.98
96a -8.3225 109a -0.4365 2.64
97a -7.5522 106a -0.9048 9.66
98a -7.3998 106a -0.9048 2
98a -7.3998 107a -0.7145 23.83
98a -7.3998 108a -0.5825 1.46

46 singlet∆E (eV): 5.95Osc. strength : 2.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3812 107a -0.7145 2.46
96a -8.3225 105a -1.1175 3.22
96a -8.3225 107a -0.7145 6.32
96a -8.3225 108a -0.5825 8.03
96a -8.3225 109a -0.4365 2.78
97a -7.5522 106a -0.9048 1.21
98a -7.3998 107a -0.7145 7.71
99a -7.1790 107a -0.7145 2.47
99a -7.1790 108a -0.5825 39.65
99a -7.1790 109a -0.4365 3.43

47 singlet∆E (eV): 5.97Osc. strength : 6.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 105a -1.1175 2.36
94a -8.4085 106a -0.9048 1.39
95a -8.3812 105a -1.1175 1.11
96a -8.3225 105a -1.1175 5.4
96a -8.3225 107a -0.7145 14.72
96a -8.3225 108a -0.5825 12.26
96a -8.3225 109a -0.4365 4.79
97a -7.5522 107a -0.7145 1.33
98a -7.3998 107a -0.7145 34.82
98a -7.3998 108a -0.5825 4.13

48 singlet∆E (eV): 6.00Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5522 106a -0.9048 47.39
97a -7.5522 107a -0.7145 18.24
98a -7.3998 106a -0.9048 1.3
98a -7.3998 107a -0.7145 1.3
99a -7.1790 108a -0.5825 6.81
100a -6.9153 111a -0.1412 8.94
100a -6.9153 113a 0.2491 1.73
103a -6.5629 113a 0.2491 2.68

49 singlet∆E (eV): 6.01Osc. strength : 2.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5522 106a -0.9048 12.9
97a -7.5522 107a -0.7145 2.9
97a -7.5522 108a -0.5825 1.12
100a -6.9153 109a -0.4365 2.02
100a -6.9153 111a -0.1412 35.55
100a -6.9153 113a 0.2491 6.23
100a -6.9153 115a 0.5616 2.26
102a -6.7022 111a -0.1412 1.04
103a -6.5629 113a 0.2491 13.58
103a -6.5629 115a 0.5616 1.84

50 singlet∆E (eV): 6.04Osc. strength : 6.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3812 105a -1.1175 9.84
95a -8.3812 107a -0.7145 42.23
95a -8.3812 108a -0.5825 6.73
95a -8.3812 109a -0.4365 3.75
95a -8.3812 110a -0.3644 1.3
97a -7.5522 106a -0.9048 7.43
97a -7.5522 107a -0.7145 5.59
98a -7.3998 107a -0.7145 2.64
99a -7.1790 108a -0.5825 2.59
100a -6.9153 107a -0.7145 3.09

51 singlet∆E (eV): 6.09Osc. strength : 5.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4085 105a -1.1175 3.19
95a -8.3812 107a -0.7145 2.41
96a -8.3225 107a -0.7145 2.27
96a -8.3225 108a -0.5825 1.16
97a -7.5522 107a -0.7145 1.77
98a -7.3998 108a -0.5825 59.69
98a -7.3998 109a -0.4365 1.77
99a -7.1790 107a -0.7145 1.61
99a -7.1790 108a -0.5825 4.5
99a -7.1790 109a -0.4365 7.87

52 singlet∆E (eV): 6.10Osc. strength : 5.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5522 107a -0.7145 1.18
98a -7.3998 108a -0.5825 2.09
100a -6.9153 111a -0.1412 2.96
100a -6.9153 113a 0.2491 1.09
103a -6.5629 112a 0.1096 9.48
103a -6.5629 113a 0.2491 4.79
103a -6.5629 114a 0.3865 14.61
104a -6.1370 115a 0.5616 1.67
104a -6.1370 116a 0.6399 39.43
104a -6.1370 117a 0.6905 1.09

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3812 105a -1.1175 1.62
95a -8.3812 107a -0.7145 4.09
96a -8.3225 105a -1.1175 1.42
97a -7.5522 106a -0.9048 8.57
97a -7.5522 107a -0.7145 39.3
98a -7.3998 108a -0.5825 10.54
99a -7.1790 109a -0.4365 22.19
104a -6.1370 115a 0.5616 1.77

54 singlet∆E (eV): 6.13Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3812 107a -0.7145 1.37
97a -7.5522 106a -0.9048 5.93
97a -7.5522 107a -0.7145 23.68
97a -7.5522 108a -0.5825 2.42
98a -7.3998 107a -0.7145 2.07
99a -7.1790 108a -0.5825 3.39
99a -7.1790 109a -0.4365 47.27
104a -6.1370 115a 0.5616 2.93

55 singlet∆E (eV): 6.13Osc. strength : 5.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3998 111a -0.1412 4.63
99a -7.1790 109a -0.4365 1.93
99a -7.1790 112a 0.1096 3.13
100a -6.9153 111a -0.1412 3.66
100a -6.9153 113a 0.2491 2.39
103a -6.5629 114a 0.3865 7.89
103a -6.5629 115a 0.5616 2.69
103a -6.5629 117a 0.6905 1.14
104a -6.1370 115a 0.5616 33.91
104a -6.1370 116a 0.6399 1.97

56 singlet∆E (eV): 6.14Osc. strength : 5.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3998 111a -0.1412 3.7
99a -7.1790 109a -0.4365 1.78
99a -7.1790 112a 0.1096 3.46
100a -6.9153 111a -0.1412 2.59
100a -6.9153 115a 0.5616 4.93
103a -6.5629 113a 0.2491 6.88
103a -6.5629 114a 0.3865 2.04
104a -6.1370 113a 0.2491 2.53
104a -6.1370 115a 0.5616 32.14
104a -6.1370 116a 0.6399 4.08

57 singlet∆E (eV): 6.19Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.3225 105a -1.1175 7.69
96a -8.3225 106a -0.9048 5.47
96a -8.3225 108a -0.5825 1.28
98a -7.3998 111a -0.1412 1.23
99a -7.1790 110a -0.3644 3.59
99a -7.1790 111a -0.1412 1.07
99a -7.1790 112a 0.1096 1.66
101a -6.7165 111a -0.1412 1.1
103a -6.5629 112a 0.1096 12.91
103a -6.5629 113a 0.2491 1.42

58 singlet∆E (eV): 6.20Osc. strength : 1.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.3225 105a -1.1175 36.92
96a -8.3225 106a -0.9048 25.28
96a -8.3225 107a -0.7145 3.5
96a -8.3225 108a -0.5825 5.62
96a -8.3225 109a -0.4365 2.71
99a -7.1790 110a -0.3644 3.46
103a -6.5629 112a 0.1096 3.85
104a -6.1370 117a 0.6905 4.08
104a -6.1370 118a 0.7747 2.62

59 singlet∆E (eV): 6.21Osc. strength : 2.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5522 108a -0.5825 2.4
97a -7.5522 110a -0.3644 1.05
99a -7.1790 109a -0.4365 1.36
99a -7.1790 110a -0.3644 78.2
104a -6.1370 117a 0.6905 2.91
104a -6.1370 118a 0.7747 2.76

60 singlet∆E (eV): 6.24Osc. strength : 6.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7165 111a -0.1412 4.51
101a -6.7165 112a 0.1096 26.97
101a -6.7165 116a 0.6399 2.08
102a -6.7022 111a -0.1412 31.09
102a -6.7022 112a 0.1096 8.32
102a -6.7022 113a 0.2491 1.26
102a -6.7022 116a 0.6399 4.59
102a -6.7022 117a 0.6905 2.53
102a -6.7022 118a 0.7747 1.26
102a -6.7022 120a 0.9599 1.1

61 singlet∆E (eV): 6.24Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3812 105a -1.1175 4.61
95a -8.3812 106a -0.9048 2.11
98a -7.3998 109a -0.4365 1.23
99a -7.1790 110a -0.3644 1
100a -6.9153 113a 0.2491 2.76
100a -6.9153 115a 0.5616 3.84
101a -6.7165 111a -0.1412 14.52
101a -6.7165 116a 0.6399 1.22
101a -6.7165 117a 0.6905 1.86
102a -6.7022 112a 0.1096 13.46

62 singlet∆E (eV): 6.24Osc. strength : 4.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3812 105a -1.1175 1.69
97a -7.5522 108a -0.5825 4.63
98a -7.3998 108a -0.5825 3.63
98a -7.3998 109a -0.4365 59.61
98a -7.3998 110a -0.3644 1.12
100a -6.9153 109a -0.4365 1.35
100a -6.9153 115a 0.5616 1.25
101a -6.7165 111a -0.1412 2.44
101a -6.7165 112a 0.1096 1.22
102a -6.7022 112a 0.1096 1.97

63 singlet∆E (eV): 6.25Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3812 105a -1.1175 2.21
95a -8.3812 106a -0.9048 1.2
98a -7.3998 108a -0.5825 1.51
98a -7.3998 109a -0.4365 15.25
100a -6.9153 111a -0.1412 1.99
100a -6.9153 115a 0.5616 2.73
101a -6.7165 111a -0.1412 14.69
101a -6.7165 112a 0.1096 7.52
101a -6.7165 114a 0.3865 1.03
101a -6.7165 117a 0.6905 3.61

64 singlet∆E (eV): 6.27Osc. strength : 2.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 105a -1.1175 1.64
95a -8.3812 105a -1.1175 6.81
95a -8.3812 106a -0.9048 3.49
97a -7.5522 108a -0.5825 23.06
97a -7.5522 109a -0.4365 13.7
97a -7.5522 110a -0.3644 1.3
100a -6.9153 111a -0.1412 2.3
100a -6.9153 113a 0.2491 3.99
100a -6.9153 115a 0.5616 6.16
103a -6.5629 113a 0.2491 12.89

65 singlet∆E (eV): 6.27Osc. strength : 5.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3812 105a -1.1175 3.18
95a -8.3812 106a -0.9048 1.25
97a -7.5522 108a -0.5825 12.44
97a -7.5522 109a -0.4365 7.51
97a -7.5522 110a -0.3644 1.42
100a -6.9153 113a 0.2491 2.99
100a -6.9153 115a 0.5616 8.77
103a -6.5629 113a 0.2491 4.68
103a -6.5629 114a 0.3865 1.96
103a -6.5629 115a 0.5616 7.09

66 singlet∆E (eV): 6.28Osc. strength : 1.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3812 105a -1.1175 23.08
95a -8.3812 106a -0.9048 9.27
95a -8.3812 107a -0.7145 3.93
95a -8.3812 108a -0.5825 1.43
96a -8.3225 106a -0.9048 1.59
97a -7.5522 108a -0.5825 12.4
97a -7.5522 109a -0.4365 7.5
97a -7.5522 110a -0.3644 1.03
100a -6.9153 111a -0.1412 2.31
103a -6.5629 112a 0.1096 1.72

67 singlet∆E (eV): 6.29Osc. strength : 1.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3812 105a -1.1175 11.84
95a -8.3812 106a -0.9048 5.2
95a -8.3812 107a -0.7145 2.27
97a -7.5522 108a -0.5825 1.37
99a -7.1790 111a -0.1412 9.2
100a -6.9153 111a -0.1412 2.65
100a -6.9153 112a 0.1096 1.1
100a -6.9153 115a 0.5616 2.45
103a -6.5629 112a 0.1096 4.41
103a -6.5629 113a 0.2491 2.91

68 singlet∆E (eV): 6.30Osc. strength : 9.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3812 105a -1.1175 1.05
98a -7.3998 112a 0.1096 2.9
99a -7.1790 111a -0.1412 24.6
99a -7.1790 112a 0.1096 1.2
100a -6.9153 111a -0.1412 2.38
100a -6.9153 115a 0.5616 3.02
103a -6.5629 113a 0.2491 2.21
103a -6.5629 114a 0.3865 3.93
103a -6.5629 115a 0.5616 2.05
103a -6.5629 119a 0.9128 1.25

69 singlet∆E (eV): 6.33Osc. strength : 8.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3998 110a -0.3644 36.51
98a -7.3998 111a -0.1412 11.66
99a -7.1790 112a 0.1096 9.36
100a -6.9153 111a -0.1412 1.41
100a -6.9153 115a 0.5616 1.66
103a -6.5629 110a -0.3644 1.15
103a -6.5629 113a 0.2491 2.36
103a -6.5629 115a 0.5616 2.08
103a -6.5629 117a 0.6905 1.33
103a -6.5629 120a 0.9599 1.57

70 singlet∆E (eV): 6.33Osc. strength : 3.58E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3998 110a -0.3644 3.07
98a -7.3998 111a -0.1412 1.13
98a -7.3998 112a 0.1096 2.64
99a -7.1790 111a -0.1412 20.18
100a -6.9153 111a -0.1412 10.38
100a -6.9153 112a 0.1096 1.06
100a -6.9153 115a 0.5616 8.03
100a -6.9153 122a 1.0598 1.02
103a -6.5629 112a 0.1096 3.03
103a -6.5629 113a 0.2491 11.48

71 singlet∆E (eV): 6.36Osc. strength : 2.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5522 110a -0.3644 1.38
98a -7.3998 109a -0.4365 1.35
98a -7.3998 110a -0.3644 37.71
98a -7.3998 111a -0.1412 9.51
99a -7.1790 112a 0.1096 4.59
101a -6.7165 113a 0.2491 1.21
101a -6.7165 114a 0.3865 1.31
102a -6.7022 114a 0.3865 1.08
102a -6.7022 116a 0.6399 1.78
103a -6.5629 110a -0.3644 1.61

72 singlet∆E (eV): 6.37Osc. strength : 1.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4085 105a -1.1175 1.01
98a -7.3998 110a -0.3644 4.2
98a -7.3998 111a -0.1412 2.24
100a -6.9153 112a 0.1096 1.05
101a -6.7165 116a 0.6399 2.61
102a -6.7022 112a 0.1096 2.84
102a -6.7022 113a 0.2491 3.65
102a -6.7022 114a 0.3865 6.02
102a -6.7022 119a 0.9128 1.91
102a -6.7022 120a 0.9599 1.15

73 singlet∆E (eV): 6.38Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3998 111a -0.1412 2.38
99a -7.1790 111a -0.1412 3.53
99a -7.1790 112a 0.1096 1.03
101a -6.7165 111a -0.1412 1.12
101a -6.7165 113a 0.2491 1.79
101a -6.7165 116a 0.6399 4.76
101a -6.7165 117a 0.6905 2.63
101a -6.7165 120a 0.9599 4.43
101a -6.7165 121a 1.0361 1.64
101a -6.7165 122a 1.0598 3.14

74 singlet∆E (eV): 6.38Osc. strength : 7.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1790 111a -0.1412 2.56
101a -6.7165 112a 0.1096 11.42
101a -6.7165 113a 0.2491 3.46
101a -6.7165 114a 0.3865 10.12
101a -6.7165 117a 0.6905 1.57
101a -6.7165 118a 0.7747 3.68
101a -6.7165 119a 0.9128 14.64
101a -6.7165 120a 0.9599 1.51
102a -6.7022 111a -0.1412 1.53
102a -6.7022 114a 0.3865 1.19

75 singlet∆E (eV): 6.39Osc. strength : 3.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3998 110a -0.3644 4.17
98a -7.3998 111a -0.1412 4.42
99a -7.1790 112a 0.1096 2.51
100a -6.9153 111a -0.1412 3.47
100a -6.9153 112a 0.1096 5.33
100a -6.9153 113a 0.2491 5.38
101a -6.7165 112a 0.1096 1.56
101a -6.7165 114a 0.3865 1.43
101a -6.7165 117a 0.6905 1.66
101a -6.7165 119a 0.9128 3.41

76 singlet∆E (eV): 6.41Osc. strength : 1.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.9153 111a -0.1412 1.12
100a -6.9153 112a 0.1096 6.75
100a -6.9153 113a 0.2491 1.51
101a -6.7165 112a 0.1096 1.2
101a -6.7165 113a 0.2491 24.47
101a -6.7165 114a 0.3865 4
101a -6.7165 115a 0.5616 2.35
101a -6.7165 116a 0.6399 2.67
101a -6.7165 117a 0.6905 2.56
101a -6.7165 119a 0.9128 2.07

77 singlet∆E (eV): 6.44Osc. strength : 4.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 106a -0.9048 1.92
94a -8.4085 105a -1.1175 22.34
97a -7.5522 109a -0.4365 1.05
98a -7.3998 108a -0.5825 1.13
100a -6.9153 112a 0.1096 4.73
101a -6.7165 113a 0.2491 4.09
101a -6.7165 114a 0.3865 3.98
101a -6.7165 118a 0.7747 3.42
101a -6.7165 120a 0.9599 6.21
102a -6.7022 113a 0.2491 9.05

78 singlet∆E (eV): 6.44Osc. strength : 3.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4085 105a -1.1175 6.28
98a -7.3998 111a -0.1412 1.9
99a -7.1790 111a -0.1412 2.68
99a -7.1790 112a 0.1096 1.41
100a -6.9153 112a 0.1096 46.98
100a -6.9153 113a 0.2491 6.11
100a -6.9153 116a 0.6399 1.45
100a -6.9153 117a 0.6905 1.79
101a -6.7165 113a 0.2491 1.35
101a -6.7165 119a 0.9128 3.7

79 singlet∆E (eV): 6.45Osc. strength : 7.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 106a -0.9048 2.43
94a -8.4085 105a -1.1175 26.96
97a -7.5522 109a -0.4365 1.94
98a -7.3998 108a -0.5825 1.59
100a -6.9153 112a 0.1096 3.75
100a -6.9153 113a 0.2491 1.07
101a -6.7165 112a 0.1096 1.28
101a -6.7165 113a 0.2491 3.9
101a -6.7165 114a 0.3865 8.17
101a -6.7165 118a 0.7747 2.16

80 singlet∆E (eV): 6.47Osc. strength : 8.47E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4085 105a -1.1175 6.48
98a -7.3998 111a -0.1412 1.26
100a -6.9153 111a -0.1412 4.23
100a -6.9153 112a 0.1096 4.72
100a -6.9153 113a 0.2491 35.84
100a -6.9153 115a 0.5616 1.16
101a -6.7165 114a 0.3865 7.39
101a -6.7165 119a 0.9128 1.09
102a -6.7022 114a 0.3865 2.19
102a -6.7022 119a 0.9128 1.04

81 singlet∆E (eV): 6.50Osc. strength : 1.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4085 105a -1.1175 1.71
101a -6.7165 112a 0.1096 1.8
101a -6.7165 113a 0.2491 10.34
101a -6.7165 114a 0.3865 1.89
101a -6.7165 117a 0.6905 1.72
101a -6.7165 118a 0.7747 1.98
101a -6.7165 119a 0.9128 1.44
102a -6.7022 112a 0.1096 1.09
102a -6.7022 113a 0.2491 26.53
102a -6.7022 114a 0.3865 25.27

82 singlet∆E (eV): 6.51Osc. strength : 3.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3998 111a -0.1412 1.9
99a -7.1790 114a 0.3865 1.62
101a -6.7165 113a 0.2491 7.6
101a -6.7165 114a 0.3865 15.29
101a -6.7165 115a 0.5616 1.06
101a -6.7165 117a 0.6905 1.12
102a -6.7022 112a 0.1096 1.32
102a -6.7022 118a 0.7747 2.27
102a -6.7022 119a 0.9128 1.98
103a -6.5629 115a 0.5616 1.95

83 singlet∆E (eV): 6.52Osc. strength : 7.80E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.9153 112a 0.1096 3.59
100a -6.9153 113a 0.2491 8.12
100a -6.9153 115a 0.5616 1.42
101a -6.7165 112a 0.1096 1.53
101a -6.7165 113a 0.2491 12.23
101a -6.7165 114a 0.3865 15.56
101a -6.7165 115a 0.5616 1.89
101a -6.7165 119a 0.9128 3.16
102a -6.7022 112a 0.1096 1.29
102a -6.7022 113a 0.2491 4.4

84 singlet∆E (eV): 6.58Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5522 108a -0.5825 1.44
97a -7.5522 109a -0.4365 5.39
97a -7.5522 110a -0.3644 4.39
97a -7.5522 111a -0.1412 36.68
97a -7.5522 113a 0.2491 10.49
97a -7.5522 114a 0.3865 2.16
97a -7.5522 115a 0.5616 3.09
98a -7.3998 111a -0.1412 4.44
98a -7.3998 112a 0.1096 1.44
99a -7.1790 111a -0.1412 1.46

85 singlet∆E (eV): 6.59Osc. strength : 6.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4085 105a -1.1175 2.16
97a -7.5522 109a -0.4365 1.21
97a -7.5522 111a -0.1412 1.45
99a -7.1790 114a 0.3865 4.25
103a -6.5629 116a 0.6399 19.31
103a -6.5629 117a 0.6905 2.88
103a -6.5629 118a 0.7747 13.32
104a -6.1370 119a 0.9128 5.29
104a -6.1370 120a 0.9599 3.33
104a -6.1370 122a 1.0598 13.98

86 singlet∆E (eV): 6.63Osc. strength : 1.34E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 105a -1.1175 3
94a -8.4085 106a -0.9048 1.27
97a -7.5522 109a -0.4365 1.11
97a -7.5522 111a -0.1412 2.6
100a -6.9153 113a 0.2491 2.29
100a -6.9153 115a 0.5616 3.85
103a -6.5629 115a 0.5616 21.38
103a -6.5629 116a 0.6399 9.11
103a -6.5629 117a 0.6905 7.71
103a -6.5629 118a 0.7747 1.52

87 singlet∆E (eV): 6.65Osc. strength : 4.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 105a -1.1175 1.19
95a -8.3812 105a -1.1175 1.45
96a -8.3225 105a -1.1175 13.26
96a -8.3225 106a -0.9048 29.36
96a -8.3225 108a -0.5825 2.59
97a -7.5522 109a -0.4365 1.67
97a -7.5522 110a -0.3644 1.2
98a -7.3998 111a -0.1412 3.74
100a -6.9153 114a 0.3865 2.24
100a -6.9153 115a 0.5616 1.15

88 singlet∆E (eV): 6.65Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3812 105a -1.1175 1.15
96a -8.3225 105a -1.1175 13.41
96a -8.3225 106a -0.9048 28.03
96a -8.3225 108a -0.5825 1.93
98a -7.3998 111a -0.1412 4.67
100a -6.9153 114a 0.3865 2.73
103a -6.5629 117a 0.6905 24.51
103a -6.5629 118a 0.7747 4.49
103a -6.5629 120a 0.9599 1.25
103a -6.5629 121a 1.0361 2.18

89 singlet∆E (eV): 6.67Osc. strength : 1.00E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5522 109a -0.4365 1.79
97a -7.5522 110a -0.3644 5.33
100a -6.9153 110a -0.3644 1.25
100a -6.9153 114a 0.3865 35.75
100a -6.9153 115a 0.5616 3.53
100a -6.9153 119a 0.9128 1.26
100a -6.9153 120a 0.9599 1.19
103a -6.5629 115a 0.5616 6.66
103a -6.5629 117a 0.6905 10.23
103a -6.5629 118a 0.7747 1.57

90 singlet∆E (eV): 6.68Osc. strength : 1.05E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3812 106a -0.9048 1.86
95a -8.3812 108a -0.5825 2.02
97a -7.5522 108a -0.5825 1.06
97a -7.5522 109a -0.4365 6.68
97a -7.5522 110a -0.3644 3.07
97a -7.5522 111a -0.1412 2.92
98a -7.3998 111a -0.1412 2.23
100a -6.9153 110a -0.3644 3.08
100a -6.9153 113a 0.2491 1.47
100a -6.9153 114a 0.3865 32.19

91 singlet∆E (eV): 6.69Osc. strength : 1.18E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3812 106a -0.9048 2.14
95a -8.3812 108a -0.5825 2.19
97a -7.5522 108a -0.5825 1.43
97a -7.5522 109a -0.4365 7.88
97a -7.5522 110a -0.3644 5.53
97a -7.5522 111a -0.1412 11.81
97a -7.5522 113a 0.2491 1.96
99a -7.1790 113a 0.2491 1.02
99a -7.1790 114a 0.3865 1.6
100a -6.9153 108a -0.5825 1.09

92 singlet∆E (eV): 6.72Osc. strength : 7.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 105a -1.1175 2.24
94a -8.4085 106a -0.9048 2.02
95a -8.3812 105a -1.1175 17.07
95a -8.3812 106a -0.9048 57.16
95a -8.3812 108a -0.5825 4.86
97a -7.5522 109a -0.4365 1.71
100a -6.9153 110a -0.3644 1.06

93 singlet∆E (eV): 6.74Osc. strength : 3.85E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 105a -1.1175 12.42
94a -8.4085 106a -0.9048 5.41
94a -8.4085 107a -0.7145 1.53
95a -8.3812 105a -1.1175 2.29
95a -8.3812 106a -0.9048 4.64
96a -8.3225 105a -1.1175 1.15
97a -7.5522 111a -0.1412 1.74
98a -7.3998 107a -0.7145 1.94
98a -7.3998 111a -0.1412 13.16
98a -7.3998 112a 0.1096 1.24

94 singlet∆E (eV): 6.75Osc. strength : 2.59E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 105a -1.1175 11.51
94a -8.4085 106a -0.9048 3.15
97a -7.5522 111a -0.1412 3.19
98a -7.3998 107a -0.7145 1.79
98a -7.3998 111a -0.1412 8.9
99a -7.1790 112a 0.1096 22.51
101a -6.7165 113a 0.2491 4.68
101a -6.7165 115a 0.5616 4.14
102a -6.7022 115a 0.5616 2.25
102a -6.7022 116a 0.6399 4.63

95 singlet∆E (eV): 6.75Osc. strength : 1.04E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 105a -1.1175 4.13
94a -8.4085 107a -0.7145 1.26
99a -7.1790 112a 0.1096 1.91
100a -6.9153 113a 0.2491 2.01
100a -6.9153 114a 0.3865 4.61
100a -6.9153 115a 0.5616 3.26
101a -6.7165 113a 0.2491 3.94
101a -6.7165 115a 0.5616 4.98
101a -6.7165 116a 0.6399 10.18
101a -6.7165 117a 0.6905 1.27

96 singlet∆E (eV): 6.78Osc. strength : 3.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4085 107a -0.7145 1.65
98a -7.3998 111a -0.1412 2.19
99a -7.1790 112a 0.1096 3.73
101a -6.7165 113a 0.2491 5.21
101a -6.7165 114a 0.3865 2.83
101a -6.7165 115a 0.5616 3.02
101a -6.7165 116a 0.6399 11.08
101a -6.7165 120a 0.9599 1.99
101a -6.7165 125a 1.3747 1.04
102a -6.7022 113a 0.2491 4.87

97 singlet∆E (eV): 6.79Osc. strength : 7.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 105a -1.1175 8.01
100a -6.9153 115a 0.5616 1.21
100a -6.9153 116a 0.6399 1.27
100a -6.9153 117a 0.6905 2.29
101a -6.7165 115a 0.5616 5.21
101a -6.7165 116a 0.6399 1.42
102a -6.7022 115a 0.5616 4.17
103a -6.5629 115a 0.5616 9.49
103a -6.5629 117a 0.6905 1.74
103a -6.5629 121a 1.0361 3.86

98 singlet∆E (eV): 6.80Osc. strength : 6.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 105a -1.1175 3.36
94a -8.4085 106a -0.9048 13.46
94a -8.4085 107a -0.7145 13.52
98a -7.3998 112a 0.1096 1.61
100a -6.9153 115a 0.5616 1.12
101a -6.7165 115a 0.5616 3.85
101a -6.7165 118a 0.7747 1.27
102a -6.7022 114a 0.3865 1.69
102a -6.7022 115a 0.5616 8.51
102a -6.7022 116a 0.6399 1.81

99 singlet∆E (eV): 6.81Osc. strength : 3.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 105a -1.1175 11.57
94a -8.4085 106a -0.9048 13.77
94a -8.4085 107a -0.7145 8.64
96a -8.3225 107a -0.7145 1.14
101a -6.7165 116a 0.6399 1.11
102a -6.7022 115a 0.5616 1.01
102a -6.7022 116a 0.6399 3.03
103a -6.5629 115a 0.5616 2.31
103a -6.5629 116a 0.6399 1
103a -6.5629 119a 0.9128 3.94

100 singlet∆E (eV): 6.82Osc. strength : 6.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4085 106a -0.9048 1.19
98a -7.3998 112a 0.1096 3.49
101a -6.7165 112a 0.1096 1.45
101a -6.7165 113a 0.2491 1.01
101a -6.7165 114a 0.3865 4.63
101a -6.7165 115a 0.5616 12.12
101a -6.7165 116a 0.6399 1.99
101a -6.7165 117a 0.6905 9.2
101a -6.7165 120a 0.9599 1.2
101a -6.7165 122a 1.0598 1.45

101 singlet∆E (eV): 6.82Osc. strength : 2.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5522 111a -0.1412 1.09
98a -7.3998 112a 0.1096 6.51
99a -7.1790 111a -0.1412 1.24
99a -7.1790 113a 0.2491 2.66
99a -7.1790 117a 0.6905 1.14
100a -6.9153 114a 0.3865 1.01
100a -6.9153 115a 0.5616 2.99
100a -6.9153 117a 0.6905 1.57
101a -6.7165 115a 0.5616 1.63
101a -6.7165 117a 0.6905 1.53

102 singlet∆E (eV): 6.84Osc. strength : 3.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 105a -1.1175 1.15
94a -8.4085 106a -0.9048 5.03
97a -7.5522 111a -0.1412 1.32
98a -7.3998 112a 0.1096 11.88
99a -7.1790 111a -0.1412 2.02
99a -7.1790 116a 0.6399 1.32
99a -7.1790 119a 0.9128 1.78
100a -6.9153 116a 0.6399 2.64
100a -6.9153 117a 0.6905 1.35
101a -6.7165 112a 0.1096 1.41

103 singlet∆E (eV): 6.85Osc. strength : 2.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4085 106a -0.9048 2.04
96a -8.3225 107a -0.7145 3.76
96a -8.3225 108a -0.5825 2.15
99a -7.1790 118a 0.7747 1.17
99a -7.1790 120a 0.9599 1.63
100a -6.9153 117a 0.6905 1.06
101a -6.7165 116a 0.6399 1.18
102a -6.7022 116a 0.6399 1.05
102a -6.7022 120a 0.9599 1.98
103a -6.5629 118a 0.7747 1.05

104 singlet∆E (eV): 6.86Osc. strength : 4.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 105a -1.1175 2.46
94a -8.4085 106a -0.9048 5.47
96a -8.3225 107a -0.7145 2.83
96a -8.3225 108a -0.5825 1.32
98a -7.3998 112a 0.1096 4.21
98a -7.3998 114a 0.3865 1.02
99a -7.1790 112a 0.1096 1.01
99a -7.1790 113a 0.2491 2.23
99a -7.1790 114a 0.3865 8.57
99a -7.1790 119a 0.9128 1.39

105 singlet∆E (eV): 6.86Osc. strength : 3.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3812 108a -0.5825 1.04
96a -8.3225 107a -0.7145 4.63
96a -8.3225 108a -0.5825 2.4
97a -7.5522 110a -0.3644 1.98
97a -7.5522 111a -0.1412 1.38
98a -7.3998 112a 0.1096 7.44
98a -7.3998 114a 0.3865 1.12
99a -7.1790 111a -0.1412 1.35
99a -7.1790 113a 0.2491 5
99a -7.1790 116a 0.6399 1.02

106 singlet∆E (eV): 6.86Osc. strength : 8.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.3225 107a -0.7145 2.93
96a -8.3225 108a -0.5825 1.48
98a -7.3998 112a 0.1096 2.34
99a -7.1790 114a 0.3865 1.99
100a -6.9153 112a 0.1096 1.09
101a -6.7165 112a 0.1096 1.85
101a -6.7165 116a 0.6399 4.07
101a -6.7165 117a 0.6905 20.12
101a -6.7165 118a 0.7747 2.53
101a -6.7165 119a 0.9128 2.13

107 singlet∆E (eV): 6.87Osc. strength : 7.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 105a -1.1175 6.29
94a -8.4085 107a -0.7145 2.2
95a -8.3812 108a -0.5825 1.25
96a -8.3225 105a -1.1175 1.09
96a -8.3225 106a -0.9048 1.53
96a -8.3225 107a -0.7145 34.09
96a -8.3225 108a -0.5825 16.56
96a -8.3225 109a -0.4365 3.08
98a -7.3998 112a 0.1096 2.54
99a -7.1790 114a 0.3865 2

108 singlet∆E (eV): 6.88Osc. strength : 2.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 106a -0.9048 1.4
93a -8.5595 107a -0.7145 1.08
98a -7.3998 112a 0.1096 4.1
98a -7.3998 116a 0.6399 1.06
99a -7.1790 113a 0.2491 12.62
99a -7.1790 114a 0.3865 21.64
99a -7.1790 116a 0.6399 1.05
101a -6.7165 114a 0.3865 2.52
101a -6.7165 115a 0.5616 1.95
101a -6.7165 116a 0.6399 5.43

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 106a -0.9048 1.36
97a -7.5522 110a -0.3644 2.58
98a -7.3998 112a 0.1096 7.57
98a -7.3998 113a 0.2491 1.77
98a -7.3998 114a 0.3865 2.82
99a -7.1790 111a -0.1412 1.05
99a -7.1790 113a 0.2491 9.54
99a -7.1790 114a 0.3865 4.31
99a -7.1790 116a 0.6399 1.1
100a -6.9153 115a 0.5616 1.17

110 singlet∆E (eV): 6.90Osc. strength : 4.29E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 105a -1.1175 4.25
93a -8.5595 107a -0.7145 1.84
94a -8.4085 106a -0.9048 5.15
94a -8.4085 107a -0.7145 6.52
95a -8.3812 108a -0.5825 9.25
95a -8.3812 109a -0.4365 4.77
95a -8.3812 110a -0.3644 3.28
97a -7.5522 108a -0.5825 5.43
97a -7.5522 109a -0.4365 5.89
97a -7.5522 110a -0.3644 12.25

111 singlet∆E (eV): 6.91Osc. strength : 9.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4085 106a -0.9048 2.48
96a -8.3225 107a -0.7145 1.45
97a -7.5522 110a -0.3644 2.2
97a -7.5522 112a 0.1096 1.14
98a -7.3998 112a 0.1096 9.02
98a -7.3998 113a 0.2491 3.21
98a -7.3998 114a 0.3865 10.14
99a -7.1790 113a 0.2491 7.16
99a -7.1790 114a 0.3865 2.76
99a -7.1790 116a 0.6399 4.14

112 singlet∆E (eV): 6.93Osc. strength : 4.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 105a -1.1175 1.27
93a -8.5595 106a -0.9048 36.73
93a -8.5595 107a -0.7145 2.77
94a -8.4085 105a -1.1175 4.65
95a -8.3812 107a -0.7145 2.74
95a -8.3812 108a -0.5825 15.83
95a -8.3812 109a -0.4365 1.7
97a -7.5522 110a -0.3644 1.02
98a -7.3998 112a 0.1096 1.34
99a -7.1790 113a 0.2491 3.47

113 singlet∆E (eV): 6.93Osc. strength : 1.77E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 105a -1.1175 1.11
93a -8.5595 106a -0.9048 2.66
94a -8.4085 106a -0.9048 2.25
94a -8.4085 107a -0.7145 19.15
95a -8.3812 108a -0.5825 7.78
96a -8.3225 107a -0.7145 1.22
96a -8.3225 109a -0.4365 1.43
97a -7.5522 108a -0.5825 1.07
97a -7.5522 110a -0.3644 6.29
97a -7.5522 111a -0.1412 1.78

114 singlet∆E (eV): 6.93Osc. strength : 1.08E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4085 106a -0.9048 2.59
94a -8.4085 107a -0.7145 2.59
95a -8.3812 107a -0.7145 2.37
95a -8.3812 108a -0.5825 13.96
98a -7.3998 112a 0.1096 1.8
99a -7.1790 113a 0.2491 1.08
100a -6.9153 116a 0.6399 12.1
100a -6.9153 117a 0.6905 4.81
101a -6.7165 116a 0.6399 3.86
101a -6.7165 118a 0.7747 10.21

115 singlet∆E (eV): 6.94Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 106a -0.9048 1.85
94a -8.4085 106a -0.9048 1.25
94a -8.4085 107a -0.7145 4.71
101a -6.7165 115a 0.5616 21.67
101a -6.7165 116a 0.6399 1.71
101a -6.7165 117a 0.6905 12.68
102a -6.7022 115a 0.5616 24.01
102a -6.7022 116a 0.6399 4.61
102a -6.7022 117a 0.6905 16.4

116 singlet∆E (eV): 6.94Osc. strength : 1.01E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 106a -0.9048 8.42
94a -8.4085 105a -1.1175 1.08
94a -8.4085 106a -0.9048 2.13
95a -8.3812 107a -0.7145 1.88
95a -8.3812 108a -0.5825 9.23
95a -8.3812 110a -0.3644 1.09
96a -8.3225 109a -0.4365 1.77
97a -7.5522 110a -0.3644 6.33
97a -7.5522 113a 0.2491 1.01
98a -7.3998 113a 0.2491 7.26

117 singlet∆E (eV): 6.95Osc. strength : 4.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 106a -0.9048 14.51
93a -8.5595 107a -0.7145 2.36
94a -8.4085 106a -0.9048 7.08
94a -8.4085 107a -0.7145 14.38
95a -8.3812 106a -0.9048 1.23
95a -8.3812 107a -0.7145 1.73
95a -8.3812 108a -0.5825 9.65
98a -7.3998 113a 0.2491 4.57
98a -7.3998 114a 0.3865 2.77
99a -7.1790 116a 0.6399 1.4

118 singlet∆E (eV): 6.96Osc. strength : 5.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4085 107a -0.7145 3.19
95a -8.3812 108a -0.5825 1.94
97a -7.5522 111a -0.1412 3.32
97a -7.5522 113a 0.2491 3.03
98a -7.3998 112a 0.1096 1.96
99a -7.1790 113a 0.2491 13.43
99a -7.1790 114a 0.3865 13.9
100a -6.9153 116a 0.6399 10.08
100a -6.9153 120a 0.9599 1.18
101a -6.7165 121a 1.0361 2.8

119 singlet∆E (eV): 6.98Osc. strength : 3.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 106a -0.9048 5.74
100a -6.9153 115a 0.5616 2.8
100a -6.9153 117a 0.6905 13.76
100a -6.9153 118a 0.7747 4.45
100a -6.9153 119a 0.9128 3.55
100a -6.9153 120a 0.9599 6.58
101a -6.7165 115a 0.5616 1.43
101a -6.7165 116a 0.6399 2.11
101a -6.7165 118a 0.7747 4.72
101a -6.7165 120a 0.9599 1.22

120 singlet∆E (eV): 7.00Osc. strength : 4.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 106a -0.9048 1.77
93a -8.5595 107a -0.7145 4.53
94a -8.4085 108a -0.5825 3.86
95a -8.3812 109a -0.4365 1.43
97a -7.5522 112a 0.1096 2.77
98a -7.3998 113a 0.2491 1.48
100a -6.9153 116a 0.6399 17.27
100a -6.9153 117a 0.6905 1.86
100a -6.9153 118a 0.7747 3.81
100a -6.9153 120a 0.9599 3.02

121 singlet∆E (eV): 7.00Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3812 109a -0.4365 1.01
97a -7.5522 112a 0.1096 3.56
97a -7.5522 115a 0.5616 4.86
98a -7.3998 113a 0.2491 3.27
99a -7.1790 115a 0.5616 2.61
100a -6.9153 115a 0.5616 2.99
100a -6.9153 117a 0.6905 8.65
100a -6.9153 122a 1.0598 1.09
101a -6.7165 115a 0.5616 1.74
101a -6.7165 116a 0.6399 1.37

122 singlet∆E (eV): 7.01Osc. strength : 1.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 107a -0.7145 3.22
94a -8.4085 108a -0.5825 1.51
95a -8.3812 107a -0.7145 1.48
95a -8.3812 109a -0.4365 5.48
97a -7.5522 112a 0.1096 2.28
100a -6.9153 116a 0.6399 2.02
101a -6.7165 115a 0.5616 1.83
101a -6.7165 116a 0.6399 2.63
101a -6.7165 118a 0.7747 8.58
101a -6.7165 120a 0.9599 2.34

123 singlet∆E (eV): 7.02Osc. strength : 2.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 107a -0.7145 7.45
94a -8.4085 108a -0.5825 1.92
95a -8.3812 107a -0.7145 1.49
95a -8.3812 109a -0.4365 6.97
97a -7.5522 112a 0.1096 14.22
97a -7.5522 113a 0.2491 2.15
97a -7.5522 116a 0.6399 1.3
98a -7.3998 114a 0.3865 3.15
99a -7.1790 117a 0.6905 1.29
100a -6.9153 116a 0.6399 2.96

124 singlet∆E (eV): 7.03Osc. strength : 2.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3812 107a -0.7145 9.3
95a -8.3812 109a -0.4365 38.86
95a -8.3812 110a -0.3644 5.65
96a -8.3225 109a -0.4365 3.46
97a -7.5522 110a -0.3644 1.62
97a -7.5522 112a 0.1096 20.29
97a -7.5522 114a 0.3865 1.15
97a -7.5522 116a 0.6399 1.33
104a -6.1370 126a 1.5762 1.08

125 singlet∆E (eV): 7.04Osc. strength : 4.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5522 113a 0.2491 22.14
97a -7.5522 115a 0.5616 26.1
97a -7.5522 120a 0.9599 1.19
98a -7.3998 113a 0.2491 1.36
98a -7.3998 114a 0.3865 1.21
98a -7.3998 115a 0.5616 1.2
99a -7.1790 115a 0.5616 14.16
99a -7.1790 116a 0.6399 1.12
100a -6.9153 115a 0.5616 1.85
101a -6.7165 121a 1.0361 4.1

126 singlet∆E (eV): 7.05Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 107a -0.7145 7.85
94a -8.4085 108a -0.5825 17.47
95a -8.3812 107a -0.7145 1.44
95a -8.3812 109a -0.4365 8.03
95a -8.3812 110a -0.3644 4.12
97a -7.5522 112a 0.1096 21.27
97a -7.5522 115a 0.5616 1.21
97a -7.5522 116a 0.6399 1.08
98a -7.3998 113a 0.2491 3.19
101a -6.7165 117a 0.6905 1.14

127 singlet∆E (eV): 7.05Osc. strength : 5.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 107a -0.7145 2.62
94a -8.4085 108a -0.5825 2.78
97a -7.5522 112a 0.1096 1.56
97a -7.5522 113a 0.2491 2.16
98a -7.3998 114a 0.3865 3.35
99a -7.1790 114a 0.3865 1.03
100a -6.9153 116a 0.6399 2.55
100a -6.9153 117a 0.6905 7.62
100a -6.9153 118a 0.7747 1.41
100a -6.9153 122a 1.0598 1.08

128 singlet∆E (eV): 7.07Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4085 108a -0.5825 17.94
95a -8.3812 110a -0.3644 1.67
96a -8.3225 109a -0.4365 2.03
97a -7.5522 111a -0.1412 7.86
97a -7.5522 112a 0.1096 1.07
97a -7.5522 113a 0.2491 5.53
97a -7.5522 115a 0.5616 11.46
97a -7.5522 122a 1.0598 1.6
98a -7.3998 112a 0.1096 1.17
98a -7.3998 113a 0.2491 15.58

129 singlet∆E (eV): 7.08Osc. strength : 9.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 106a -0.9048 1.53
93a -8.5595 107a -0.7145 45.19
94a -8.4085 107a -0.7145 1.24
94a -8.4085 108a -0.5825 24.33
95a -8.3812 109a -0.4365 3.59
98a -7.3998 113a 0.2491 2.13
100a -6.9153 118a 0.7747 1.14
104a -6.1370 126a 1.5762 7.52

130 singlet∆E (eV): 7.10Osc. strength : 7.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4085 108a -0.5825 4.34
97a -7.5522 111a -0.1412 8.39
97a -7.5522 112a 0.1096 10.8
97a -7.5522 113a 0.2491 22.37
97a -7.5522 114a 0.3865 1.03
97a -7.5522 115a 0.5616 5.49
97a -7.5522 117a 0.6905 1.52
97a -7.5522 122a 1.0598 1.04
98a -7.3998 113a 0.2491 3.26
99a -7.1790 113a 0.2491 1.13

131 singlet∆E (eV): 7.11Osc. strength : 5.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.9153 116a 0.6399 8.22
100a -6.9153 117a 0.6905 7.28
100a -6.9153 118a 0.7747 25.16
100a -6.9153 119a 0.9128 1.16
103a -6.5629 122a 1.0598 9.23
103a -6.5629 123a 1.2456 1.24
104a -6.1370 126a 1.5762 31.35

132 singlet∆E (eV): 7.12Osc. strength : 1.41E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 108a -0.5825 2.61
94a -8.4085 107a -0.7145 2.15
94a -8.4085 108a -0.5825 1.43
95a -8.3812 110a -0.3644 27.64
96a -8.3225 108a -0.5825 5.58
96a -8.3225 109a -0.4365 18.62
96a -8.3225 110a -0.3644 2.03
97a -7.5522 113a 0.2491 1.17
98a -7.3998 113a 0.2491 2.88
98a -7.3998 114a 0.3865 5.47

133 singlet∆E (eV): 7.13Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9817 108a -0.5825 1.76
92a -8.9817 109a -0.4365 3.27
93a -8.5595 107a -0.7145 5
94a -8.4085 109a -0.4365 1.87
96a -8.3225 108a -0.5825 5.76
96a -8.3225 109a -0.4365 16.05
97a -7.5522 113a 0.2491 4.34
98a -7.3998 113a 0.2491 3.83
98a -7.3998 114a 0.3865 4.61
99a -7.1790 117a 0.6905 1.74

134 singlet∆E (eV): 7.15Osc. strength : 2.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9817 105a -1.1175 6.45
92a -8.9817 106a -0.9048 2.32
92a -8.9817 108a -0.5825 16.51
92a -8.9817 109a -0.4365 32.65
92a -8.9817 110a -0.3644 8.52
94a -8.4085 109a -0.4365 1.91
95a -8.3812 110a -0.3644 1.84
96a -8.3225 108a -0.5825 4.86
96a -8.3225 109a -0.4365 12.47
96a -8.3225 110a -0.3644 1.18

135 singlet∆E (eV): 7.15Osc. strength : 1.21E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9817 108a -0.5825 4.96
92a -8.9817 109a -0.4365 5.7
93a -8.5595 107a -0.7145 2.27
93a -8.5595 108a -0.5825 2.08
94a -8.4085 107a -0.7145 1.29
94a -8.4085 108a -0.5825 6.01
94a -8.4085 109a -0.4365 3.07
94a -8.4085 110a -0.3644 1.16
95a -8.3812 109a -0.4365 6.24
95a -8.3812 110a -0.3644 25.21

136 singlet∆E (eV): 7.16Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.3225 108a -0.5825 1.51
96a -8.3225 109a -0.4365 2.73
96a -8.3225 110a -0.3644 1.6
100a -6.9153 115a 0.5616 2.04
100a -6.9153 118a 0.7747 1.93
100a -6.9153 119a 0.9128 3.82
100a -6.9153 120a 0.9599 2.49
100a -6.9153 122a 1.0598 9.05
101a -6.7165 115a 0.5616 1.65
101a -6.7165 118a 0.7747 1.57

137 singlet∆E (eV): 7.17Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4085 108a -0.5825 1.26
95a -8.3812 109a -0.4365 1.03
95a -8.3812 110a -0.3644 2.64
100a -6.9153 119a 0.9128 2.27
100a -6.9153 122a 1.0598 3.38
101a -6.7165 116a 0.6399 3.68
101a -6.7165 123a 1.2456 5.42
102a -6.7022 115a 0.5616 2.41
102a -6.7022 118a 0.7747 1.22
102a -6.7022 119a 0.9128 13.23

138 singlet∆E (eV): 7.18Osc. strength : 1.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3998 113a 0.2491 2.65
98a -7.3998 114a 0.3865 12.98
99a -7.1790 116a 0.6399 1.46
99a -7.1790 118a 0.7747 1.5
100a -6.9153 118a 0.7747 1.42
102a -6.7022 122a 1.0598 1.31
103a -6.5629 120a 0.9599 1.31
103a -6.5629 123a 1.2456 5.07
103a -6.5629 124a 1.2756 31.83
104a -6.1370 126a 1.5762 1.43

139 singlet∆E (eV): 7.20Osc. strength : 2.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.3225 110a -0.3644 14.68
96a -8.3225 111a -0.1412 1.03
98a -7.3998 114a 0.3865 1.72
100a -6.9153 116a 0.6399 1.77
100a -6.9153 117a 0.6905 1.35
100a -6.9153 118a 0.7747 2.47
100a -6.9153 119a 0.9128 4.6
100a -6.9153 120a 0.9599 3.5
100a -6.9153 122a 1.0598 8.49
101a -6.7165 115a 0.5616 2.31

140 singlet∆E (eV): 7.20Osc. strength : 4.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 108a -0.5825 68.09
93a -8.5595 109a -0.4365 3.69
94a -8.4085 108a -0.5825 2.81
94a -8.4085 109a -0.4365 1.91
95a -8.3812 109a -0.4365 1.23
95a -8.3812 110a -0.3644 1.33
96a -8.3225 109a -0.4365 2.47
96a -8.3225 110a -0.3644 4
96a -8.3225 111a -0.1412 1.02
103a -6.5629 124a 1.2756 1.33

141 singlet∆E (eV): 7.21Osc. strength : 2.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 108a -0.5825 2.6
95a -8.3812 110a -0.3644 4.29
96a -8.3225 108a -0.5825 1.14
96a -8.3225 110a -0.3644 39.61
96a -8.3225 111a -0.1412 2.02
98a -7.3998 113a 0.2491 3.31
99a -7.1790 115a 0.5616 1.88
99a -7.1790 116a 0.6399 2.16
99a -7.1790 117a 0.6905 1.09
100a -6.9153 118a 0.7747 1.76

142 singlet∆E (eV): 7.21Osc. strength : 7.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3812 110a -0.3644 1.98
96a -8.3225 110a -0.3644 14.79
96a -8.3225 111a -0.1412 1.3
98a -7.3998 113a 0.2491 7.34
98a -7.3998 119a 0.9128 1.17
99a -7.1790 115a 0.5616 1.6
99a -7.1790 116a 0.6399 1.26
99a -7.1790 119a 0.9128 1.26
100a -6.9153 121a 1.0361 1.36
100a -6.9153 122a 1.0598 3.56

143 singlet∆E (eV): 7.23Osc. strength : 4.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 108a -0.5825 2.12
94a -8.4085 109a -0.4365 6.97
98a -7.3998 112a 0.1096 1.53
98a -7.3998 114a 0.3865 4.33
98a -7.3998 116a 0.6399 2.46
98a -7.3998 119a 0.9128 1.57
99a -7.1790 116a 0.6399 22.85
99a -7.1790 117a 0.6905 21.46
99a -7.1790 118a 0.7747 7.32
99a -7.1790 119a 0.9128 1.21

144 singlet∆E (eV): 7.24Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9817 110a -0.3644 1.36
94a -8.4085 108a -0.5825 1.85
94a -8.4085 109a -0.4365 35.26
95a -8.3812 110a -0.3644 1.03
96a -8.3225 110a -0.3644 1.1
97a -7.5522 115a 0.5616 1.17
99a -7.1790 115a 0.5616 2.55
99a -7.1790 116a 0.6399 1.42
99a -7.1790 120a 0.9599 1.34
100a -6.9153 119a 0.9128 2.79

145 singlet∆E (eV): 7.25Osc. strength : 4.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9817 105a -1.1175 1.19
92a -8.9817 110a -0.3644 2.65
94a -8.4085 108a -0.5825 1.35
94a -8.4085 109a -0.4365 30.47
97a -7.5522 113a 0.2491 1.09
97a -7.5522 115a 0.5616 1.55
98a -7.3998 114a 0.3865 1.02
98a -7.3998 117a 0.6905 1.01
99a -7.1790 115a 0.5616 2.59
99a -7.1790 116a 0.6399 2.76

146 singlet∆E (eV): 7.27Osc. strength : 2.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9817 105a -1.1175 6.09
92a -8.9817 107a -0.7145 1.58
92a -8.9817 108a -0.5825 9.97
92a -8.9817 109a -0.4365 1.24
92a -8.9817 110a -0.3644 20.3
94a -8.4085 109a -0.4365 1.25
94a -8.4085 110a -0.3644 4.35
96a -8.3225 110a -0.3644 1.93
99a -7.1790 115a 0.5616 1.92
99a -7.1790 121a 1.0361 1.44

147 singlet∆E (eV): 7.27Osc. strength : 2.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9817 105a -1.1175 4.44
92a -8.9817 107a -0.7145 1.2
92a -8.9817 108a -0.5825 7.88
92a -8.9817 109a -0.4365 1.04
92a -8.9817 110a -0.3644 15.41
94a -8.4085 109a -0.4365 1.72
94a -8.4085 110a -0.3644 3.56
97a -7.5522 115a 0.5616 1.12
99a -7.1790 115a 0.5616 2.82
99a -7.1790 116a 0.6399 3.75

148 singlet∆E (eV): 7.28Osc. strength : 2.57E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9817 110a -0.3644 1.47
94a -8.4085 109a -0.4365 1.99
98a -7.3998 112a 0.1096 1.32
98a -7.3998 113a 0.2491 1.5
99a -7.1790 117a 0.6905 12.68
99a -7.1790 120a 0.9599 3.45
99a -7.1790 121a 1.0361 1.71
99a -7.1790 122a 1.0598 1.34
100a -6.9153 118a 0.7747 1.74
100a -6.9153 119a 0.9128 1.73

149 singlet∆E (eV): 7.29Osc. strength : 1.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5522 115a 0.5616 2.87
98a -7.3998 113a 0.2491 4.69
98a -7.3998 115a 0.5616 4.81
98a -7.3998 116a 0.6399 1.28
98a -7.3998 123a 1.2456 1.25
99a -7.1790 113a 0.2491 1.2
99a -7.1790 115a 0.5616 24.7
99a -7.1790 116a 0.6399 3.22
99a -7.1790 122a 1.0598 1.16
100a -6.9153 123a 1.2456 1.61

150 singlet∆E (eV): 7.29Osc. strength : 7.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4085 109a -0.4365 1.48
94a -8.4085 110a -0.3644 1.07
98a -7.3998 113a 0.2491 2.08
99a -7.1790 116a 0.6399 4.59
99a -7.1790 117a 0.6905 5.92
99a -7.1790 118a 0.7747 1.77
100a -6.9153 117a 0.6905 1.52
100a -6.9153 119a 0.9128 9.41
100a -6.9153 122a 1.0598 1.22
101a -6.7165 119a 0.9128 4.84

151 singlet∆E (eV): 7.31Osc. strength : 6.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4085 110a -0.3644 2.22
97a -7.5522 115a 0.5616 1.56
98a -7.3998 116a 0.6399 2.83
98a -7.3998 117a 0.6905 1.17
98a -7.3998 119a 0.9128 1.16
99a -7.1790 115a 0.5616 4.01
99a -7.1790 116a 0.6399 6.56
99a -7.1790 117a 0.6905 6.2
99a -7.1790 119a 0.9128 2.55
100a -6.9153 119a 0.9128 1.46

152 singlet∆E (eV): 7.32Osc. strength : 7.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9817 105a -1.1175 1.86
92a -8.9817 108a -0.5825 1.04
92a -8.9817 110a -0.3644 2.59
94a -8.4085 110a -0.3644 21.52
98a -7.3998 114a 0.3865 2.65
99a -7.1790 116a 0.6399 1.47
99a -7.1790 117a 0.6905 3.81
99a -7.1790 118a 0.7747 1.53
100a -6.9153 120a 0.9599 2.23
100a -6.9153 121a 1.0361 23.23

153 singlet∆E (eV): 7.33Osc. strength : 2.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9817 105a -1.1175 1.81
92a -8.9817 110a -0.3644 1.59
94a -8.4085 110a -0.3644 51.29
97a -7.5522 114a 0.3865 2.43
99a -7.1790 116a 0.6399 2.07
100a -6.9153 120a 0.9599 1.11
100a -6.9153 121a 1.0361 9.37
100a -6.9153 122a 1.0598 2.1
104a -6.1370 128a 1.8654 7.87
104a -6.1370 129a 1.9258 2.16

154 singlet∆E (eV): 7.33Osc. strength : 1.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3998 120a 0.9599 1.03
98a -7.3998 121a 1.0361 1.37
99a -7.1790 119a 0.9128 2.31
99a -7.1790 120a 0.9599 8.25
99a -7.1790 121a 1.0361 4.53
99a -7.1790 122a 1.0598 1.48
100a -6.9153 118a 0.7747 2.44
100a -6.9153 119a 0.9128 1.16
100a -6.9153 120a 0.9599 2.94
100a -6.9153 121a 1.0361 6.07

155 singlet∆E (eV): 7.35Osc. strength : 1.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 109a -0.4365 1.26
94a -8.4085 111a -0.1412 1.51
95a -8.3812 111a -0.1412 1.39
97a -7.5522 114a 0.3865 21.07
98a -7.3998 114a 0.3865 4.6
98a -7.3998 118a 0.7747 2.12
99a -7.1790 114a 0.3865 1.66
99a -7.1790 118a 0.7747 19.74
99a -7.1790 120a 0.9599 2.7
100a -6.9153 119a 0.9128 1.01

156 singlet∆E (eV): 7.35Osc. strength : 2.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 109a -0.4365 1.05
96a -8.3225 111a -0.1412 1.82
97a -7.5522 114a 0.3865 2.97
98a -7.3998 116a 0.6399 1.7
98a -7.3998 117a 0.6905 4.27
99a -7.1790 115a 0.5616 1.02
99a -7.1790 116a 0.6399 1.6
99a -7.1790 117a 0.6905 2.65
99a -7.1790 119a 0.9128 2.74
99a -7.1790 121a 1.0361 4.55

157 singlet∆E (eV): 7.36Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.3225 111a -0.1412 5.87
97a -7.5522 114a 0.3865 1.94
97a -7.5522 115a 0.5616 2.09
98a -7.3998 116a 0.6399 1.89
98a -7.3998 117a 0.6905 4.11
98a -7.3998 119a 0.9128 1.96
99a -7.1790 115a 0.5616 4.38
99a -7.1790 116a 0.6399 3.6
99a -7.1790 118a 0.7747 3.66
99a -7.1790 119a 0.9128 3.75

158 singlet∆E (eV): 7.36Osc. strength : 2.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 108a -0.5825 4.21
93a -8.5595 109a -0.4365 33.97
94a -8.4085 111a -0.1412 2.03
96a -8.3225 111a -0.1412 2.76
97a -7.5522 114a 0.3865 17.19
100a -6.9153 121a 1.0361 4.63
100a -6.9153 125a 1.3747 2.07
104a -6.1370 129a 1.9258 6.85
104a -6.1370 131a 2.0290 2.53

159 singlet∆E (eV): 7.37Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 108a -0.5825 3.87
93a -8.5595 109a -0.4365 27.57
97a -7.5522 114a 0.3865 1.22
98a -7.3998 118a 0.7747 1.37
99a -7.1790 120a 0.9599 6.08
100a -6.9153 121a 1.0361 12.39
100a -6.9153 123a 1.2456 1.09
100a -6.9153 125a 1.3747 1.29
101a -6.7165 124a 1.2756 1.53
102a -6.7022 119a 0.9128 1.45

160 singlet∆E (eV): 7.37Osc. strength : 2.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 109a -0.4365 5.44
94a -8.4085 111a -0.1412 1.11
95a -8.3812 111a -0.1412 1.41
96a -8.3225 111a -0.1412 6.56
97a -7.5522 114a 0.3865 2.15
98a -7.3998 119a 0.9128 1.39
99a -7.1790 115a 0.5616 2.76
99a -7.1790 119a 0.9128 1.71
99a -7.1790 120a 0.9599 1.33
99a -7.1790 121a 1.0361 1.24

161 singlet∆E (eV): 7.38Osc. strength : 2.70E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.3225 111a -0.1412 2.02
97a -7.5522 114a 0.3865 8.55
98a -7.3998 116a 0.6399 1.18
99a -7.1790 117a 0.6905 5.62
99a -7.1790 118a 0.7747 6.03
99a -7.1790 120a 0.9599 1.93
100a -6.9153 119a 0.9128 5.5
100a -6.9153 122a 1.0598 4.24
100a -6.9153 125a 1.3747 1.63
101a -6.7165 119a 0.9128 1.1

162 singlet∆E (eV): 7.39Osc. strength : 4.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 109a -0.4365 2.59
94a -8.4085 110a -0.3644 1.19
97a -7.5522 114a 0.3865 9.31
97a -7.5522 116a 0.6399 1.25
98a -7.3998 114a 0.3865 2.07
98a -7.3998 117a 0.6905 6.05
99a -7.1790 117a 0.6905 2.29
99a -7.1790 118a 0.7747 13.31
99a -7.1790 119a 0.9128 3.02
99a -7.1790 121a 1.0361 8.77

163 singlet∆E (eV): 7.40Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 109a -0.4365 4.18
96a -8.3225 110a -0.3644 3.7
96a -8.3225 111a -0.1412 39.62
96a -8.3225 112a 0.1096 2.02
96a -8.3225 113a 0.2491 1.29
96a -8.3225 114a 0.3865 2.8
98a -7.3998 115a 0.5616 1.78
98a -7.3998 116a 0.6399 1.37
98a -7.3998 117a 0.6905 1.01
98a -7.3998 119a 0.9128 1.22

164 singlet∆E (eV): 7.41Osc. strength : 5.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9817 105a -1.1175 1.67
93a -8.5595 109a -0.4365 3.09
94a -8.4085 111a -0.1412 1.02
96a -8.3225 111a -0.1412 7.86
98a -7.3998 115a 0.5616 2.13
98a -7.3998 119a 0.9128 1.42
99a -7.1790 115a 0.5616 1.06
99a -7.1790 118a 0.7747 3.38
99a -7.1790 121a 1.0361 7.39
100a -6.9153 119a 0.9128 3.27

165 singlet∆E (eV): 7.42Osc. strength : 8.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 112a 0.1096 4.25
94a -8.4085 110a -0.3644 1.31
94a -8.4085 111a -0.1412 19.9
97a -7.5522 114a 0.3865 9.9
98a -7.3998 115a 0.5616 2.18
98a -7.3998 116a 0.6399 9.9
98a -7.3998 117a 0.6905 2.13
98a -7.3998 118a 0.7747 2.18
99a -7.1790 114a 0.3865 2.26
99a -7.1790 115a 0.5616 2

166 singlet∆E (eV): 7.42Osc. strength : 1.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 110a -0.3644 2.23
95a -8.3812 111a -0.1412 2.91
97a -7.5522 114a 0.3865 1.18
98a -7.3998 115a 0.5616 2.03
98a -7.3998 117a 0.6905 1.47
98a -7.3998 122a 1.0598 1.16
99a -7.1790 115a 0.5616 4.14
99a -7.1790 119a 0.9128 4.23
99a -7.1790 121a 1.0361 3.13
100a -6.9153 120a 0.9599 3.1

167 singlet∆E (eV): 7.43Osc. strength : 3.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9817 105a -1.1175 1.35
93a -8.5595 112a 0.1096 3.46
94a -8.4085 111a -0.1412 25.4
95a -8.3812 111a -0.1412 1.6
98a -7.3998 115a 0.5616 3.04
98a -7.3998 117a 0.6905 2.43
98a -7.3998 119a 0.9128 1.72
99a -7.1790 119a 0.9128 2.52
99a -7.1790 120a 0.9599 1.61
100a -6.9153 118a 0.7747 2.05

168 singlet∆E (eV): 7.43Osc. strength : 1.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9817 105a -1.1175 23.06
92a -8.9817 106a -0.9048 1.25
92a -8.9817 110a -0.3644 5.32
93a -8.5595 110a -0.3644 1.72
98a -7.3998 117a 0.6905 4.14
98a -7.3998 120a 0.9599 1.04
98a -7.3998 121a 1.0361 1.28
99a -7.1790 115a 0.5616 2.23
99a -7.1790 118a 0.7747 1.31
99a -7.1790 120a 0.9599 4.69

169 singlet∆E (eV): 7.44Osc. strength : 7.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9817 105a -1.1175 42.23
92a -8.9817 106a -0.9048 2.1
92a -8.9817 107a -0.7145 1
92a -8.9817 109a -0.4365 1.22
92a -8.9817 110a -0.3644 8.81
93a -8.5595 110a -0.3644 1.31
98a -7.3998 115a 0.5616 1.16
98a -7.3998 117a 0.6905 3.24
98a -7.3998 121a 1.0361 1.12
99a -7.1790 118a 0.7747 2.25

170 singlet∆E (eV): 7.44Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 110a -0.3644 3.34
93a -8.5595 111a -0.1412 1.24
94a -8.4085 111a -0.1412 2.67
94a -8.4085 112a 0.1096 1.09
95a -8.3812 111a -0.1412 1.41
97a -7.5522 114a 0.3865 1.05
97a -7.5522 116a 0.6399 2.57
97a -7.5522 117a 0.6905 1.31
98a -7.3998 115a 0.5616 16.62
98a -7.3998 116a 0.6399 1.85

171 singlet∆E (eV): 7.45Osc. strength : 2.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4085 111a -0.1412 13.26
94a -8.4085 112a 0.1096 1.21
95a -8.3812 111a -0.1412 13.4
98a -7.3998 115a 0.5616 1.22
98a -7.3998 116a 0.6399 7.27
98a -7.3998 117a 0.6905 2.64
98a -7.3998 118a 0.7747 13.95
99a -7.1790 120a 0.9599 1.33
99a -7.1790 121a 1.0361 3.22
99a -7.1790 122a 1.0598 1.36

172 singlet∆E (eV): 7.46Osc. strength : 7.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 111a -0.1412 1.94
95a -8.3812 111a -0.1412 16.77
97a -7.5522 116a 0.6399 3.73
97a -7.5522 117a 0.6905 1.79
98a -7.3998 115a 0.5616 3.07
98a -7.3998 117a 0.6905 13.85
98a -7.3998 118a 0.7747 1.19
98a -7.3998 121a 1.0361 1.83
99a -7.1790 121a 1.0361 4.3
100a -6.9153 121a 1.0361 1.69

173 singlet∆E (eV): 7.47Osc. strength : 2.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 110a -0.3644 11.83
93a -8.5595 111a -0.1412 2.82
94a -8.4085 111a -0.1412 1.11
94a -8.4085 112a 0.1096 2.34
95a -8.3812 111a -0.1412 31.97
95a -8.3812 112a 0.1096 1.47
97a -7.5522 114a 0.3865 1.51
97a -7.5522 116a 0.6399 1.29
98a -7.3998 115a 0.5616 1.88
98a -7.3998 116a 0.6399 3.28

174 singlet∆E (eV): 7.47Osc. strength : 6.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9817 110a -0.3644 1.22
93a -8.5595 109a -0.4365 2.08
93a -8.5595 110a -0.3644 52.94
95a -8.3812 111a -0.1412 4.47
98a -7.3998 115a 0.5616 7.94
98a -7.3998 116a 0.6399 1.05
98a -7.3998 122a 1.0598 1.07
99a -7.1790 119a 0.9128 3.19
101a -6.7165 124a 1.2756 1.07
104a -6.1370 130a 1.9846 3.07

175 singlet∆E (eV): 7.48Osc. strength : 3.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 111a -0.1412 1.3
97a -7.5522 116a 0.6399 2.29
99a -7.1790 120a 0.9599 1.07
99a -7.1790 121a 1.0361 3.08
100a -6.9153 121a 1.0361 1.27
100a -6.9153 122a 1.0598 1.59
100a -6.9153 125a 1.3747 1.66
101a -6.7165 122a 1.0598 5.78
101a -6.7165 123a 1.2456 5.74
101a -6.7165 124a 1.2756 14.42

176 singlet∆E (eV): 7.48Osc. strength : 2.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 110a -0.3644 8.63
95a -8.3812 111a -0.1412 1.39
98a -7.3998 115a 0.5616 1.39
98a -7.3998 116a 0.6399 2.2
98a -7.3998 117a 0.6905 4.72
98a -7.3998 118a 0.7747 1.15
98a -7.3998 119a 0.9128 2.35
98a -7.3998 121a 1.0361 4.46
98a -7.3998 122a 1.0598 1.03
99a -7.1790 119a 0.9128 4

177 singlet∆E (eV): 7.50Osc. strength : 2.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4085 111a -0.1412 1.95
98a -7.3998 115a 0.5616 1.61
98a -7.3998 116a 0.6399 15.28
98a -7.3998 121a 1.0361 1.61
99a -7.1790 116a 0.6399 1.29
99a -7.1790 121a 1.0361 2
100a -6.9153 120a 0.9599 2.7
100a -6.9153 122a 1.0598 1.16
100a -6.9153 123a 1.2456 15.56
100a -6.9153 124a 1.2756 1.12

178 singlet∆E (eV): 7.52Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 110a -0.3644 3.38
93a -8.5595 111a -0.1412 3.19
94a -8.4085 112a 0.1096 1.59
97a -7.5522 112a 0.1096 1.91
97a -7.5522 115a 0.5616 1.25
97a -7.5522 116a 0.6399 17.6
97a -7.5522 117a 0.6905 4.39
97a -7.5522 118a 0.7747 2.96
97a -7.5522 120a 0.9599 1.01
98a -7.3998 115a 0.5616 4.24

179 singlet∆E (eV): 7.53Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 110a -0.3644 1.62
93a -8.5595 111a -0.1412 17.38
94a -8.4085 112a 0.1096 6.56
98a -7.3998 115a 0.5616 2.73
98a -7.3998 116a 0.6399 1.48
99a -7.1790 119a 0.9128 3.19
99a -7.1790 120a 0.9599 1.45
100a -6.9153 122a 1.0598 1.07
100a -6.9153 123a 1.2456 5.83
100a -6.9153 125a 1.3747 4.98

180 singlet∆E (eV): 7.53Osc. strength : 4.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5595 110a -0.3644 3.74
93a -8.5595 111a -0.1412 27.23
94a -8.4085 112a 0.1096 9.71
97a -7.5522 112a 0.1096 2.43
97a -7.5522 116a 0.6399 10.62
97a -7.5522 117a 0.6905 3.67
97a -7.5522 118a 0.7747 1.45
98a -7.3998 114a 0.3865 1.05
99a -7.1790 120a 0.9599 1.79
100a -6.9153 123a 1.2456 4.11

181 singlet∆E (eV): 7.54Osc. strength : 3.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5522 115a 0.5616 3.32
97a -7.5522 116a 0.6399 1.46
97a -7.5522 117a 0.6905 3.54
98a -7.3998 115a 0.5616 10.54
98a -7.3998 116a 0.6399 5.85
98a -7.3998 118a 0.7747 1.97
99a -7.1790 116a 0.6399 1.26
99a -7.1790 117a 0.6905 1.51
99a -7.1790 118a 0.7747 5.67
99a -7.1790 120a 0.9599 12.11

182 singlet∆E (eV): 7.55Osc. strength : 5.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5522 116a 0.6399 2.74
99a -7.1790 119a 0.9128 1.61
100a -6.9153 123a 1.2456 2.41
100a -6.9153 124a 1.2756 10.34
100a -6.9153 125a 1.3747 14.94
100a -6.9153 126a 1.5762 1.34
101a -6.7165 122a 1.0598 1.38
101a -6.7165 125a 1.3747 8.19
102a -6.7022 123a 1.2456 10.5
102a -6.7022 124a 1.2756 1.24

183 singlet∆E (eV): 7.56Osc. strength : 4.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.9153 124a 1.2756 2.91
100a -6.9153 125a 1.3747 1.05
101a -6.7165 123a 1.2456 22.59
101a -6.7165 124a 1.2756 2.25
101a -6.7165 125a 1.3747 6.08
101a -6.7165 126a 1.5762 3.88
102a -6.7022 122a 1.0598 2.4
102a -6.7022 123a 1.2456 18.19
102a -6.7022 124a 1.2756 1.46
102a -6.7022 125a 1.3747 17.52

184 singlet∆E (eV): 7.57Osc. strength : 5.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5522 115a 0.5616 1.65
97a -7.5522 116a 0.6399 1.42
97a -7.5522 117a 0.6905 7.49
98a -7.3998 115a 0.5616 2.15
98a -7.3998 116a 0.6399 13.73
98a -7.3998 117a 0.6905 12.96
98a -7.3998 118a 0.7747 10.01
98a -7.3998 123a 1.2456 1.18
99a -7.1790 115a 0.5616 2.33
99a -7.1790 119a 0.9128 1.64

185 singlet∆E (eV): 7.60Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5522 117a 0.6905 7.81
97a -7.5522 118a 0.7747 1.21
97a -7.5522 120a 0.9599 2.48
98a -7.3998 116a 0.6399 2.5
98a -7.3998 117a 0.6905 1.13
98a -7.3998 118a 0.7747 6.5
100a -6.9153 124a 1.2756 3.6
100a -6.9153 125a 1.3747 1.78
101a -6.7165 123a 1.2456 1.19
101a -6.7165 126a 1.5762 4.03

186 singlet∆E (eV): 7.61Osc. strength : 5.11E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3998 118a 0.7747 1.88
99a -7.1790 122a 1.0598 1.22
100a -6.9153 120a 0.9599 1.34
100a -6.9153 122a 1.0598 1.55
100a -6.9153 123a 1.2456 1.42
100a -6.9153 124a 1.2756 3.56
100a -6.9153 125a 1.3747 2.15
100a -6.9153 126a 1.5762 1.24
101a -6.7165 122a 1.0598 1.69
101a -6.7165 123a 1.2456 5.91

187 singlet∆E (eV): 7.61Osc. strength : 2.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5522 115a 0.5616 1.12
97a -7.5522 116a 0.6399 4.01
97a -7.5522 117a 0.6905 8.23
97a -7.5522 118a 0.7747 4.21
97a -7.5522 120a 0.9599 4.22
98a -7.3998 117a 0.6905 1.01
98a -7.3998 119a 0.9128 1.03
98a -7.3998 121a 1.0361 1.3
99a -7.1790 122a 1.0598 1.86
100a -6.9153 122a 1.0598 1.38

188 singlet∆E (eV): 7.61Osc. strength : 5.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9817 106a -0.9048 3.11
97a -7.5522 115a 0.5616 2.1
97a -7.5522 116a 0.6399 4.57
97a -7.5522 117a 0.6905 9.15
97a -7.5522 118a 0.7747 6.72
97a -7.5522 120a 0.9599 5.92
98a -7.3998 115a 0.5616 1.03
98a -7.3998 118a 0.7747 3.06
98a -7.3998 121a 1.0361 1.56
99a -7.1790 122a 1.0598 1.29

189 singlet∆E (eV): 7.62Osc. strength : 3.76E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9817 106a -0.9048 64.15
92a -8.9817 107a -0.7145 1.5
92a -8.9817 109a -0.4365 2.01
92a -8.9817 110a -0.3644 4.37
97a -7.5522 117a 0.6905 2.98
98a -7.3998 118a 0.7747 3.79
99a -7.1790 119a 0.9128 1.49
99a -7.1790 120a 0.9599 1.41
99a -7.1790 122a 1.0598 2.92
100a -6.9153 124a 1.2756 2.45

190 singlet∆E (eV): 7.63Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9817 106a -0.9048 19.25
92a -8.9817 110a -0.3644 1.46
97a -7.5522 115a 0.5616 1.03
97a -7.5522 117a 0.6905 4.46
98a -7.3998 116a 0.6399 2.22
98a -7.3998 118a 0.7747 8.45
98a -7.3998 119a 0.9128 1.69
98a -7.3998 121a 1.0361 2.78
99a -7.1790 119a 0.9128 4.91
99a -7.1790 120a 0.9599 3.52

191 singlet∆E (eV): 7.64Osc. strength : 2.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3998 119a 0.9128 1.76
99a -7.1790 119a 0.9128 2.04
99a -7.1790 121a 1.0361 2.11
99a -7.1790 122a 1.0598 7.88
100a -6.9153 120a 0.9599 1.56
100a -6.9153 123a 1.2456 2.15
100a -6.9153 124a 1.2756 25.11
100a -6.9153 125a 1.3747 11.62
100a -6.9153 126a 1.5762 1.97
101a -6.7165 122a 1.0598 1.15

192 singlet∆E (eV): 7.65Osc. strength : 8.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5522 117a 0.6905 1.32
98a -7.3998 115a 0.5616 1.58
98a -7.3998 119a 0.9128 2.88
98a -7.3998 120a 0.9599 2.18
98a -7.3998 121a 1.0361 18.46
98a -7.3998 122a 1.0598 5.18
99a -7.1790 120a 0.9599 2.5
99a -7.1790 122a 1.0598 7.9
99a -7.1790 125a 1.3747 1.56
99a -7.1790 126a 1.5762 1.21

193 singlet∆E (eV): 7.67Osc. strength : 9.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3998 120a 0.9599 4.3
98a -7.3998 121a 1.0361 23.34
98a -7.3998 122a 1.0598 1.84
99a -7.1790 119a 0.9128 3.95
99a -7.1790 120a 0.9599 1.79
99a -7.1790 122a 1.0598 2.28
102a -6.7022 126a 1.5762 1.18
103a -6.5629 127a 1.7578 9.16
104a -6.1370 130a 1.9846 1.28
104a -6.1370 133a 2.2318 26.72

194 singlet∆E (eV): 7.70Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4405 105a -1.1175 82.23
103a -6.5629 127a 1.7578 1.26
104a -6.1370 133a 2.2318 2.68

195 singlet∆E (eV): 7.71Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4405 105a -1.1175 9.81
98a -7.3998 119a 0.9128 2.19
98a -7.3998 120a 0.9599 1.33
100a -6.9153 125a 1.3747 1.22
100a -6.9153 126a 1.5762 1.01
100a -6.9153 127a 1.7578 1.15
101a -6.7165 121a 1.0361 1.03
101a -6.7165 125a 1.3747 4.84
101a -6.7165 126a 1.5762 5.18
101a -6.7165 128a 1.8654 1.15

196 singlet∆E (eV): 7.73Osc. strength : 1.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9817 107a -0.7145 2.27
98a -7.3998 118a 0.7747 1.1
100a -6.9153 125a 1.3747 3.47
100a -6.9153 126a 1.5762 1.08
101a -6.7165 121a 1.0361 1.74
101a -6.7165 125a 1.3747 6.78
101a -6.7165 126a 1.5762 8.96
101a -6.7165 128a 1.8654 3.01
101a -6.7165 129a 1.9258 3.94
101a -6.7165 130a 1.9846 1.21

197 singlet∆E (eV): 7.73Osc. strength : 5.08E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.8894 107a -0.7145 1.38
92a -8.9817 106a -0.9048 3.29
92a -8.9817 107a -0.7145 82.92
92a -8.9817 108a -0.5825 1.51
92a -8.9817 110a -0.3644 2.25
103a -6.5629 127a 1.7578 2.51
104a -6.1370 135a 2.3232 1.16

198 singlet∆E (eV): 7.73Osc. strength : 2.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9817 107a -0.7145 3.8
97a -7.5522 115a 0.5616 1.35
97a -7.5522 116a 0.6399 3.92
97a -7.5522 117a 0.6905 4.79
97a -7.5522 118a 0.7747 6.8
97a -7.5522 122a 1.0598 2.11
98a -7.3998 119a 0.9128 2.11
98a -7.3998 120a 0.9599 4.33
98a -7.3998 121a 1.0361 2.47
98a -7.3998 122a 1.0598 3.26

199 singlet∆E (eV): 7.74Osc. strength : 7.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5522 115a 0.5616 1.08
97a -7.5522 116a 0.6399 14.67
97a -7.5522 117a 0.6905 7.14
97a -7.5522 118a 0.7747 27.72
97a -7.5522 120a 0.9599 3.2
97a -7.5522 122a 1.0598 1.49
98a -7.3998 119a 0.9128 1.07
99a -7.1790 119a 0.9128 1.35
99a -7.1790 122a 1.0598 2.37
103a -6.5629 128a 1.8654 2.91

200 singlet∆E (eV): 7.75Osc. strength : 2.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5522 118a 0.7747 1.03
97a -7.5522 122a 1.0598 1.36
98a -7.3998 115a 0.5616 2.12
98a -7.3998 117a 0.6905 2.28
98a -7.3998 118a 0.7747 1.04
98a -7.3998 119a 0.9128 19.61
98a -7.3998 120a 0.9599 7.78
98a -7.3998 122a 1.0598 4.06
99a -7.1790 117a 0.6905 1.15
99a -7.1790 119a 0.9128 4.12

Final results

Total Energy -2313.68295495 Eh
Final Single Point Energy -2313.59109597
CPCM Dielectric -0.07296882 Eh
Nuclear Repulsion 2782.68844996 Eh

Report data Creative Commons License
This HTML file Creative Commons License