GENERAL INFO

Title: /Principal_dataset/3a 3a-f_methanol__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328900
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 1.665757
S2 C20 1.665533
Cl3 C11 1.735566
N4 C23 1.326582
N4 H29 1.008131
N4 H30 1.023314
N5 C17 1.331478
N5 H31 1.018032
N5 H32 1.008926
O6 C26 1.242297
O7 C16 1.241584
C8 C12 1.521371
C8 C15 1.511234
C8 H35 1.095174
C8 C25 1.506682
C9 C10 1.387993
C9 H36 1.083321
C9 C11 1.382208
C10 C12 1.388515
C10 H37 1.083378
C11 C13 1.385925
C12 C14 1.392970
C13 C14 1.383407
C13 H38 1.083347
C14 H39 1.084748
C15 C16 1.411614
C15 C17 1.386781
C16 N18 1.392114
C17 N19 1.369583
N18 H34 1.012194
N18 C20 1.343898
N19 C20 1.352039
N19 H28 1.012094
N21 C23 1.371586
N21 C22 1.351585
N21 H27 1.012615
C22 N24 1.345294
C23 C25 1.385875
N24 C26 1.391037
N24 H33 1.012252
C25 C26 1.413210

Solvation input

CPCM Dielectric -0.07046484Eh

Parameters:
Epsilon 32.6130
Refrac 1.3288
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 -2313.69289267 Eh
Nuclear Repulsion 2781.78555551 Eh
Electronic Energy -5095.47844818 Eh
One Electron Energy -8706.84625060 Eh
Two Electron Energy 3611.36780242 Eh
Potential Energy -4619.82588893 Eh
Kinetic Energy 2306.13299626 Eh
Virial Ratio 2.00327817

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.23139 1.78006 -0.45132
y -8.23501 7.26432 -0.97069
z -1.66945 1.52603 -0.14342
μ [Debye] 2.74527

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 -85.027852 0.00 0 0.0000
1 singlet -84.876752 4.11 33163 301.548 6.41E-04 7.92E-02 3.86E-03 8.42E-03 7.98E-02
2 singlet -84.876622 4.12 33191 301.289 2.28E-04 3.56E-02 -3.11E-02 -4.87E-03 4.75E-02
3 singlet -84.871339 4.26 34351 291.119 4.66E-01 -2.05 4.37E-01 1.90E-01 2.11
4 singlet -84.861675 4.52 36472 274.189 2.49E-02 1.49E-01 3.49E-01 2.84E-01 4.74E-01
5 singlet -84.858293 4.61 37214 268.720 6.69E-02 -1.51E-01 -4.64E-01 -5.94E-01 7.69E-01
6 singlet -84.852809 4.76 38417 260.301 7.04E-02 6.53E-02 -5.88E-01 5.02E-01 7.76E-01
7 singlet -84.850379 4.83 38951 256.738 2.76E-01 -5.12E-01 -1.05 -9.79E-01 1.52
8 singlet -84.848264 4.89 39415 253.713 6.75E-02 2.52E-01 -6.48E-01 2.83E-01 7.51E-01
9 singlet -84.847237 4.91 39640 252.271 1.16E-01 9.26E-01 1.11E-02 -3.32E-01 9.84E-01
10 singlet -84.845052 4.97 40120 249.255 2.40E-02 3.10E-01 -3.06E-01 -8.47E-02 4.44E-01
11 singlet -84.843920 5.00 40368 247.722 1.25E-01 -9.94E-01 1.69E-01 6.80E-02 1.01
12 singlet -84.842004 5.06 40789 245.167 3.30E-02 4.70E-01 -2.12E-01 -1.02E-02 5.16E-01
13 singlet -84.840872 5.09 41037 243.683 1.17E-03 5.50E-04 8.98E-02 3.62E-02 9.69E-02
14 singlet -84.839368 5.13 41367 241.739 1.07E-02 5.68E-03 1.15E-01 2.69E-01 2.92E-01
15 singlet -84.839010 5.14 41446 241.281 1.06E-02 -2.70E-01 3.47E-02 -1.00E-01 2.90E-01
16 singlet -84.837410 5.18 41797 239.253 5.03E-03 -1.80E-01 4.39E-02 7.19E-02 1.99E-01
17 singlet -84.836094 5.22 42086 237.611 7.10E-03 -2.32E-01 3.62E-02 -5.98E-03 2.35E-01
18 singlet -84.834689 5.26 42394 235.883 8.64E-03 2.34E-01 -5.28E-02 9.64E-02 2.59E-01
19 singlet -84.834091 5.27 42526 235.155 1.78E-02 -3.08E-01 1.96E-01 6.65E-02 3.72E-01
20 singlet -84.832197 5.32 42941 232.879 5.66E-03 1.85E-01 2.19E-02 -9.17E-02 2.08E-01
21 singlet -84.830572 5.37 43298 230.960 2.80E-01 -1.32 5.91E-01 1.72E-01 1.45
22 singlet -84.830250 5.38 43369 230.584 5.05E-02 6.18E-01 -1.73E-02 2.40E-02 6.19E-01
23 singlet -84.829175 5.41 43604 229.337 2.58E-02 -1.04E-01 3.41E-01 2.61E-01 4.42E-01
24 singlet -84.828802 5.42 43686 228.907 1.25E-02 2.46E-01 1.48E-02 1.83E-01 3.07E-01
25 singlet -84.825368 5.51 44440 225.025 3.38E-02 1.55E-01 1.74E-01 4.42E-01 5.00E-01
26 singlet -84.825251 5.51 44466 224.894 8.39E-02 -2.52E-01 -5.46E-01 -5.09E-01 7.88E-01
27 singlet -84.823968 5.55 44747 223.480 1.84E-03 -9.03E-02 -6.51E-02 3.42E-02 1.16E-01
28 singlet -84.823144 5.57 44928 222.580 6.88E-03 5.62E-02 -7.05E-02 -2.05E-01 2.24E-01
29 singlet -84.821083 5.63 45380 220.361 1.49E-02 1.10E-01 3.00E-01 -7.73E-02 3.29E-01
30 singlet -84.820617 5.64 45483 219.866 6.90E-02 4.99E-02 5.18E-01 -4.77E-01 7.06E-01
31 singlet -84.819918 5.66 45636 219.127 3.89E-02 -6.28E-02 3.95E-01 -3.47E-01 5.30E-01
32 singlet -84.819384 5.67 45753 218.566 1.06E-02 2.62E-01 -7.32E-02 4.70E-02 2.76E-01
33 singlet -84.817096 5.73 46255 216.193 3.27E-02 2.06E-02 -3.98E-01 -2.71E-01 4.82E-01
34 singlet -84.816368 5.75 46415 215.448 1.23E-02 -1.84E-01 -1.39E-01 -1.84E-01 2.96E-01
35 singlet -84.816157 5.76 46462 215.234 7.01E-03 -1.89E-02 -1.82E-01 -1.27E-01 2.22E-01
36 singlet -84.815867 5.77 46525 214.940 1.19E-03 7.40E-02 -7.72E-03 5.36E-02 9.18E-02
37 singlet -84.815495 5.78 46607 214.562 7.86E-03 8.32E-02 3.10E-02 2.18E-01 2.35E-01
38 singlet -84.815252 5.79 46660 214.318 3.01E-02 4.44E-01 2.27E-02 -1.19E-01 4.60E-01
39 singlet -84.814799 5.80 46760 213.862 1.89E-03 3.08E-02 7.34E-02 8.38E-02 1.15E-01
40 singlet -84.813672 5.83 47007 212.736 2.63E-02 -4.18E-01 4.92E-02 -8.57E-02 4.29E-01
41 singlet -84.813311 5.84 47086 212.378 2.26E-02 1.43E-01 -3.60E-01 -8.81E-02 3.98E-01
42 singlet -84.812423 5.86 47281 211.503 3.10E-03 -7.93E-02 -9.46E-02 -7.97E-02 1.47E-01
43 singlet -84.810846 5.90 47627 209.966 1.58E-03 -4.12E-02 7.66E-02 5.82E-02 1.04E-01
44 singlet -84.810630 5.91 47675 209.757 5.04E-02 -6.24E-02 4.25E-01 4.04E-01 5.90E-01
45 singlet -84.809406 5.94 47943 208.582 1.50E-01 -2.54E-01 -8.91E-01 4.14E-01 1.01
46 singlet -84.808862 5.96 48063 208.064 3.79E-02 1.07E-02 2.01E-01 -4.68E-01 5.09E-01
47 singlet -84.808506 5.97 48141 207.726 6.27E-02 -2.00E-01 -6.08E-01 1.33E-01 6.54E-01
48 singlet -84.807852 5.99 48284 207.109 2.50E-02 -8.87E-02 2.98E-01 -2.71E-01 4.13E-01
49 singlet -84.807263 6.00 48414 206.556 2.19E-02 7.34E-02 3.66E-01 9.68E-02 3.86E-01
50 singlet -84.806143 6.03 48659 205.512 7.11E-03 -6.87E-02 -1.62E-01 1.30E-01 2.19E-01
51 singlet -84.804236 6.08 49078 203.760 7.26E-03 1.02E-01 -1.46E-01 -1.29E-01 2.20E-01
52 singlet -84.803681 6.10 49200 203.255 1.67E-02 -1.24E-01 -2.09E-01 2.30E-01 3.35E-01
53 singlet -84.803168 6.11 49312 202.791 9.32E-03 7.26E-02 1.52E-01 -1.83E-01 2.49E-01
54 singlet -84.802768 6.12 49400 202.431 1.91E-02 2.28E-01 2.71E-01 4.47E-02 3.57E-01
55 singlet -84.802558 6.13 49446 202.242 7.10E-03 4.29E-04 -9.22E-02 -1.97E-01 2.17E-01
56 singlet -84.802355 6.14 49491 202.060 4.27E-03 9.13E-02 -8.94E-02 1.10E-01 1.68E-01
57 singlet -84.800471 6.19 49904 200.386 1.12E-02 1.74E-01 3.89E-02 2.05E-01 2.72E-01
58 singlet -84.799953 6.20 50018 199.931 2.10E-03 1.00E-02 9.62E-02 -6.68E-02 1.17E-01
59 singlet -84.799797 6.21 50052 199.794 2.94E-02 1.29E-01 -3.84E-01 -1.69E-01 4.39E-01
60 singlet -84.798880 6.23 50254 198.993 7.50E-03 4.91E-02 -6.17E-02 2.07E-01 2.21E-01
61 singlet -84.798547 6.24 50326 198.705 1.62E-02 -1.08E-02 -3.23E-01 3.77E-02 3.26E-01
62 singlet -84.798458 6.24 50346 198.627 1.33E-02 -1.08E-02 1.32E-01 2.64E-01 2.95E-01
63 singlet -84.798093 6.25 50426 198.312 2.93E-03 -7.94E-02 -7.21E-02 8.72E-02 1.38E-01
64 singlet -84.797596 6.27 50535 197.883 1.01E-02 3.47E-02 -2.53E-01 2.46E-02 2.56E-01
65 singlet -84.797488 6.27 50559 197.791 5.49E-03 -1.93E-02 4.53E-02 1.82E-01 1.89E-01
66 singlet -84.797016 6.28 50663 197.386 3.39E-02 -2.62E-01 -3.89E-01 -2.32E-02 4.69E-01
67 singlet -84.796792 6.29 50712 197.195 1.92E-03 -1.17E-02 -8.69E-02 -6.93E-02 1.11E-01
68 singlet -84.796637 6.29 50746 197.063 8.80E-03 2.15E-01 -5.17E-02 8.91E-02 2.38E-01
69 singlet -84.795383 6.33 51021 196.000 9.58E-03 9.68E-02 1.39E-01 1.81E-01 2.48E-01
70 singlet -84.795200 6.33 51061 195.846 1.29E-03 4.09E-02 6.19E-02 5.31E-02 9.13E-02
71 singlet -84.794202 6.36 51280 195.010 1.90E-02 -3.52E-02 -2.84E-01 -1.99E-01 3.49E-01
72 singlet -84.794019 6.36 51320 194.857 2.31E-03 -4.00E-02 -1.14E-01 1.19E-02 1.21E-01
73 singlet -84.793554 6.38 51422 194.470 1.63E-02 2.35E-01 3.58E-02 -2.19E-01 3.23E-01
74 singlet -84.793450 6.38 51445 194.384 7.86E-03 3.48E-02 1.50E-01 1.62E-01 2.24E-01
75 singlet -84.793082 6.39 51526 194.079 1.19E-03 -8.56E-02 3.12E-03 1.68E-02 8.73E-02
76 singlet -84.792340 6.41 51689 193.467 1.56E-03 -1.48E-02 6.58E-02 -7.35E-02 9.98E-02
77 singlet -84.791326 6.44 51911 192.638 1.90E-03 1.06E-01 2.64E-02 -2.61E-03 1.09E-01
78 singlet -84.791236 6.44 51931 192.565 3.46E-03 -8.08E-02 6.41E-02 -1.06E-01 1.48E-01
79 singlet -84.790983 6.45 51987 192.359 8.73E-03 1.75E-01 8.67E-02 1.30E-01 2.35E-01
80 singlet -84.790184 6.47 52162 191.712 1.14E-04 5.19E-04 2.68E-02 -4.29E-04 2.68E-02
81 singlet -84.789172 6.49 52384 190.900 1.22E-03 3.93E-02 1.14E-02 7.74E-02 8.75E-02
82 singlet -84.788743 6.51 52478 190.557 3.45E-03 8.47E-02 -1.02E-01 -6.29E-02 1.47E-01
83 singlet -84.788358 6.52 52563 190.250 4.79E-04 4.88E-02 -2.34E-02 -8.24E-03 5.48E-02
84 singlet -84.786129 6.58 53052 188.497 1.77E-02 -3.05E-01 5.85E-02 1.16E-01 3.32E-01
85 singlet -84.785673 6.59 53152 188.142 6.33E-03 1.94E-01 3.87E-02 8.81E-03 1.98E-01
86 singlet -84.784189 6.63 53478 186.996 1.20E-01 5.38E-01 6.52E-01 -1.60E-01 8.61E-01
87 singlet -84.783525 6.65 53623 186.487 2.96E-02 3.55E-01 7.74E-02 2.22E-01 4.26E-01
88 singlet -84.783393 6.65 53652 186.387 3.58E-02 -3.35E-01 5.18E-02 -3.23E-01 4.69E-01
89 singlet -84.782838 6.67 53774 185.965 6.54E-02 5.51E-01 -3.10E-01 2.17E-03 6.33E-01
90 singlet -84.782304 6.68 53891 185.560 1.45E-01 -8.40E-01 3.55E-01 2.34E-01 9.42E-01
91 singlet -84.781843 6.69 53993 185.212 1.21E-01 8.06E-01 2.55E-01 -1.54E-01 8.59E-01
92 singlet -84.781056 6.72 54165 184.622 4.07E-02 4.20E-01 2.26E-01 -1.38E-01 4.97E-01
93 singlet -84.780424 6.73 54304 184.150 2.87E-01 1.99E-01 -1.15 6.02E-01 1.32
94 singlet -84.779927 6.75 54413 183.781 2.88E-01 -7.84E-02 1.07 -7.59E-01 1.32
95 singlet -84.779752 6.75 54452 183.651 2.13E-01 -3.31E-01 -9.53E-01 5.19E-01 1.13
96 singlet -84.778807 6.78 54659 182.954 2.82E-02 2.15E-01 -3.21E-01 1.41E-01 4.12E-01
97 singlet -84.778216 6.79 54789 182.521 6.50E-02 -1.09E-01 -4.99E-01 3.59E-01 6.25E-01
98 singlet -84.778161 6.79 54801 182.481 6.17E-02 -5.02E-01 3.38E-01 -5.72E-02 6.08E-01
99 singlet -84.777714 6.81 54899 182.155 6.56E-02 4.36E-01 4.35E-01 -1.17E-01 6.27E-01
100 singlet -84.777478 6.81 54951 181.984 5.74E-03 -3.61E-02 9.13E-02 1.57E-01 1.85E-01
101 singlet -84.777191 6.82 55014 181.775 3.95E-03 1.95E-02 -1.50E-01 -2.20E-02 1.53E-01
102 singlet -84.776533 6.84 55158 181.299 1.69E-02 -2.50E-02 3.07E-01 7.70E-02 3.17E-01
103 singlet -84.776101 6.85 55253 180.988 4.75E-02 4.74E-02 -4.61E-01 2.60E-01 5.32E-01
104 singlet -84.775948 6.85 55286 180.878 5.21E-03 9.18E-02 -1.02E-02 1.49E-01 1.76E-01
105 singlet -84.775793 6.86 55320 180.767 1.66E-02 -8.54E-02 -1.87E-01 -2.38E-01 3.14E-01
106 singlet -84.775749 6.86 55330 180.735 3.57E-03 3.88E-02 3.54E-02 -1.35E-01 1.45E-01
107 singlet -84.775338 6.87 55420 180.441 5.82E-02 -1.39E-01 5.28E-01 -2.17E-01 5.88E-01
108 singlet -84.775132 6.88 55466 180.294 4.37E-02 -3.10E-01 -3.08E-01 -2.59E-01 5.09E-01
109 singlet -84.774762 6.89 55547 180.031 4.35E-02 2.75E-01 3.99E-01 1.52E-01 5.08E-01
110 singlet -84.774283 6.90 55652 179.690 4.65E-01 -7.24E-01 -1.42 -4.42E-01 1.65
111 singlet -84.773904 6.91 55735 179.422 1.01E-01 6.20E-02 -1.29E-01 -7.60E-01 7.73E-01
112 singlet -84.773437 6.92 55837 179.093 8.24E-02 -2.73E-01 6.20E-01 1.61E-01 6.97E-01
113 singlet -84.773301 6.93 55867 178.997 1.16E-01 3.42E-01 -4.94E-01 -5.68E-01 8.27E-01
114 singlet -84.773053 6.93 55922 178.823 1.04E-01 -2.72E-01 -7.34E-01 6.01E-02 7.85E-01
115 singlet -84.772899 6.94 55956 178.715 1.05E-03 5.58E-02 -5.45E-02 1.08E-02 7.88E-02
116 singlet -84.772681 6.94 56003 178.562 1.43E-01 1.28E-01 -2.05E-01 -8.85E-01 9.18E-01
117 singlet -84.772378 6.95 56070 178.350 3.75E-02 1.29E-02 2.75E-01 -3.79E-01 4.69E-01
118 singlet -84.772114 6.96 56128 178.167 1.13E-02 -4.45E-02 -2.21E-01 1.25E-01 2.58E-01
119 singlet -84.771376 6.98 56290 177.653 2.03E-03 -8.09E-02 -2.62E-02 -6.84E-02 1.09E-01
120 singlet -84.770704 7.00 56437 177.189 4.63E-03 1.06E-01 -9.39E-02 8.27E-02 1.64E-01
121 singlet -84.770578 7.00 56465 177.103 1.37E-02 5.11E-02 2.78E-01 6.21E-03 2.83E-01
122 singlet -84.770324 7.01 56521 176.928 2.43E-03 -1.02E-01 -2.12E-02 -5.65E-02 1.19E-01
123 singlet -84.770013 7.02 56589 176.715 3.77E-02 -3.86E-02 2.44E-01 -3.98E-01 4.68E-01
124 singlet -84.769542 7.03 56692 176.392 3.11E-02 1.11E-01 -2.93E-01 -2.86E-01 4.24E-01
125 singlet -84.769341 7.03 56736 176.255 1.18E-03 7.21E-02 -7.13E-03 4.02E-02 8.29E-02
126 singlet -84.769107 7.04 56788 176.096 1.22E-02 8.25E-02 -2.45E-01 -6.43E-02 2.66E-01
127 singlet -84.768831 7.05 56848 175.908 7.27E-03 8.86E-02 1.89E-02 1.84E-01 2.05E-01
128 singlet -84.767989 7.07 57033 175.338 6.33E-03 -5.34E-02 2.72E-02 1.81E-01 1.91E-01
129 singlet -84.767538 7.08 57132 175.034 9.55E-03 2.28E-01 -5.20E-02 1.76E-03 2.34E-01
130 singlet -84.767089 7.10 57231 174.733 7.51E-03 1.64E-02 9.54E-02 1.83E-01 2.07E-01
131 singlet -84.766480 7.11 57364 174.326 8.42E-03 3.85E-02 -7.17E-02 2.04E-01 2.19E-01
132 singlet -84.766298 7.12 57404 174.205 1.34E-01 4.30E-03 -8.59E-01 1.81E-01 8.78E-01
133 singlet -84.765756 7.13 57523 173.844 2.91E-02 3.71E-02 2.95E-01 -2.79E-01 4.08E-01
134 singlet -84.765114 7.15 57664 173.420 1.28E-02 -2.36E-01 -1.78E-02 -1.30E-01 2.71E-01
135 singlet -84.764882 7.16 57715 173.267 1.31E-02 1.09E-01 1.42E-01 -2.06E-01 2.74E-01
136 singlet -84.764795 7.16 57734 173.210 1.12E-01 -3.11E-02 -7.36E-01 -3.11E-01 7.99E-01
137 singlet -84.764481 7.17 57803 173.003 2.71E-02 2.14E-01 1.38E-01 2.99E-01 3.93E-01
138 singlet -84.763894 7.18 57932 172.618 3.20E-03 5.10E-02 1.03E-01 -6.96E-02 1.34E-01
139 singlet -84.763345 7.20 58053 172.260 2.73E-03 9.73E-02 -2.80E-02 -7.22E-02 1.24E-01
140 singlet -84.762964 7.21 58136 172.012 1.16E-02 -1.58E-01 6.64E-03 -2.01E-01 2.56E-01
141 singlet -84.762750 7.21 58183 171.873 1.43E-02 -1.97E-01 -1.06E-01 1.75E-01 2.84E-01
142 singlet -84.762635 7.22 58208 171.798 4.21E-02 4.87E-01 8.20E-03 -2.51E-02 4.88E-01
143 singlet -84.762069 7.23 58332 171.433 1.48E-02 2.45E-01 1.46E-01 4.94E-02 2.89E-01
144 singlet -84.761574 7.25 58441 171.114 9.67E-03 6.89E-03 2.33E-01 -3.00E-03 2.33E-01
145 singlet -84.761341 7.25 58492 170.965 1.18E-02 9.40E-02 2.40E-01 -6.40E-03 2.57E-01
146 singlet -84.760719 7.27 58629 170.567 3.03E-02 -3.87E-02 3.60E-01 -1.97E-01 4.13E-01
147 singlet -84.760663 7.27 58641 170.530 8.57E-03 1.94E-02 2.16E-01 -3.25E-02 2.19E-01
148 singlet -84.760314 7.28 58718 170.308 5.97E-04 1.96E-02 4.91E-02 -2.32E-02 5.78E-02
149 singlet -84.760102 7.29 58764 170.173 2.57E-03 -1.10E-01 -4.59E-02 7.15E-03 1.19E-01
150 singlet -84.759819 7.29 58826 169.994 6.64E-03 -1.90E-01 -2.01E-02 2.29E-02 1.92E-01
151 singlet -84.759220 7.31 58958 169.614 4.96E-03 -8.18E-02 -1.34E-01 5.43E-02 1.66E-01
152 singlet -84.759113 7.31 58981 169.547 3.56E-03 -7.83E-03 1.38E-01 -2.37E-02 1.40E-01
153 singlet -84.758416 7.33 59134 169.109 2.65E-02 4.78E-03 -3.84E-01 -4.29E-03 3.84E-01
154 singlet -84.758390 7.33 59140 169.092 5.76E-03 -2.10E-02 -1.75E-01 -2.71E-02 1.79E-01
155 singlet -84.757905 7.35 59246 168.788 1.20E-02 -2.29E-01 -3.03E-02 1.16E-01 2.58E-01
156 singlet -84.757604 7.35 59312 168.601 2.89E-02 -3.84E-01 -7.56E-02 8.61E-02 4.01E-01
157 singlet -84.757466 7.36 59343 168.514 1.50E-02 -1.43E-01 2.48E-01 -3.54E-02 2.88E-01
158 singlet -84.757292 7.36 59381 168.406 3.48E-03 -2.32E-02 5.53E-02 -1.25E-01 1.39E-01
159 singlet -84.756977 7.37 59450 168.210 4.54E-02 -4.85E-01 8.93E-02 8.88E-02 5.01E-01
160 singlet -84.756739 7.38 59502 168.062 6.34E-03 7.05E-02 1.64E-01 -5.49E-02 1.87E-01
161 singlet -84.756668 7.38 59518 168.019 1.31E-03 -2.28E-02 3.59E-02 -7.39E-02 8.53E-02
162 singlet -84.756366 7.39 59584 167.831 8.28E-03 -5.83E-02 -1.90E-01 -7.72E-02 2.14E-01
163 singlet -84.756041 7.40 59655 167.631 1.98E-02 2.23E-01 5.46E-02 -2.37E-01 3.30E-01
164 singlet -84.755525 7.41 59769 167.313 1.05E-02 -1.75E-01 9.23E-02 -1.36E-01 2.40E-01
165 singlet -84.755259 7.42 59827 167.150 4.14E-03 1.46E-01 -1.05E-02 3.43E-02 1.50E-01
166 singlet -84.755136 7.42 59854 167.075 5.40E-03 -7.83E-02 1.50E-01 -2.92E-02 1.72E-01
167 singlet -84.755023 7.42 59879 167.005 9.12E-04 5.63E-02 1.00E-02 -4.17E-02 7.08E-02
168 singlet -84.754919 7.43 59902 166.941 6.15E-03 1.46E-01 -2.58E-02 -1.08E-01 1.83E-01
169 singlet -84.754690 7.43 59952 166.802 2.92E-03 -2.19E-02 -1.41E-02 -1.24E-01 1.26E-01
170 singlet -84.754261 7.44 60046 166.540 9.72E-03 -8.74E-02 1.54E-01 -1.47E-01 2.30E-01
171 singlet -84.754157 7.45 60069 166.477 7.53E-03 -1.02E-03 1.29E-01 -1.56E-01 2.03E-01
172 singlet -84.753893 7.45 60127 166.317 7.78E-03 -2.93E-02 6.64E-02 1.93E-01 2.06E-01
173 singlet -84.753611 7.46 60189 166.146 2.24E-02 -2.69E-01 1.48E-01 1.67E-01 3.50E-01
174 singlet -84.753086 7.48 60304 165.828 1.24E-03 -7.40E-02 -2.00E-02 2.96E-02 8.22E-02
175 singlet -84.752928 7.48 60339 165.733 3.44E-03 1.34E-01 2.35E-02 1.54E-02 1.37E-01
176 singlet -84.752774 7.49 60372 165.640 2.17E-02 1.16E-01 -2.62E-01 1.90E-01 3.44E-01
177 singlet -84.752226 7.50 60493 165.311 6.13E-04 -4.30E-02 -2.08E-02 3.22E-02 5.77E-02
178 singlet -84.751695 7.51 60609 164.993 1.74E-02 -2.58E-01 -5.33E-02 -1.58E-01 3.08E-01
179 singlet -84.751170 7.53 60725 164.679 1.21E-02 -2.05E-01 -8.64E-02 -1.25E-01 2.56E-01
180 singlet -84.750978 7.53 60767 164.566 4.17E-03 -1.48E-01 1.15E-02 1.92E-02 1.50E-01
181 singlet -84.750793 7.54 60807 164.456 6.62E-03 1.83E-01 -4.20E-02 -1.62E-02 1.89E-01
182 singlet -84.750428 7.55 60887 164.239 6.77E-03 -3.49E-02 1.88E-01 8.09E-04 1.91E-01
183 singlet -84.750100 7.56 60959 164.045 4.43E-03 -1.86E-03 1.11E-01 -1.07E-01 1.54E-01
184 singlet -84.749429 7.58 61107 163.650 6.08E-03 -1.78E-01 2.57E-02 1.35E-02 1.81E-01
185 singlet -84.748625 7.60 61283 163.179 1.43E-02 -1.92E-01 1.99E-01 1.60E-02 2.77E-01
186 singlet -84.748452 7.60 61321 163.078 2.70E-04 -2.43E-02 2.22E-02 1.90E-02 3.80E-02
187 singlet -84.748328 7.61 61348 163.005 2.20E-03 3.38E-02 1.25E-02 1.02E-01 1.08E-01
188 singlet -84.748172 7.61 61383 162.914 4.15E-03 1.31E-01 5.53E-02 4.31E-02 1.49E-01
189 singlet -84.748041 7.61 61411 162.838 2.93E-03 1.01E-01 -7.37E-02 -1.88E-03 1.25E-01
190 singlet -84.747718 7.62 61482 162.650 1.00E-02 -1.81E-02 -1.22E-01 -1.95E-01 2.31E-01
191 singlet -84.747149 7.64 61607 162.321 6.09E-03 1.77E-01 2.84E-02 7.44E-03 1.80E-01
192 singlet -84.746847 7.65 61673 162.146 6.40E-03 -1.71E-01 3.98E-02 5.54E-02 1.84E-01
193 singlet -84.746019 7.67 61855 161.670 9.89E-03 -1.05E-01 1.91E-01 7.08E-02 2.29E-01
194 singlet -84.745528 7.68 61963 161.389 1.37E-02 -1.83E-01 -1.47E-01 -1.31E-01 2.70E-01
195 singlet -84.744485 7.71 62192 160.795 1.57E-02 1.17E-01 -2.63E-01 1.68E-02 2.89E-01
196 singlet -84.744314 7.72 62229 160.698 4.14E-03 -7.86E-02 1.15E-01 4.97E-02 1.48E-01
197 singlet -84.744009 7.72 62296 160.525 6.06E-04 -1.08E-02 -5.50E-02 7.34E-03 5.65E-02
198 singlet -84.743767 7.73 62349 160.389 1.39E-02 -1.50E-01 7.24E-02 2.13E-01 2.70E-01
199 singlet -84.743574 7.74 62392 160.279 1.37E-02 -2.34E-01 5.55E-02 1.20E-01 2.69E-01
200 singlet -84.742790 7.76 62564 159.838 1.53E-03 2.07E-02 3.50E-02 -8.02E-02 8.99E-02

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.11Osc. strength : 6.41E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7194 106a -0.9129 35.1
101a -6.7194 107a -0.7317 2.32
102a -6.7047 105a -1.1284 53.63
102a -6.7047 106a -0.9129 2.06
103a -6.5687 105a -1.1284 3.29

2 singlet∆E (eV): 4.12Osc. strength : 2.28E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7194 105a -1.1284 56.1
102a -6.7047 106a -0.9129 35.41
102a -6.7047 107a -0.7317 2.19
103a -6.5687 106a -0.9129 1.93

3 singlet∆E (eV): 4.26Osc. strength : 4.66E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -6.1372 105a -1.1284 96.22

4 singlet∆E (eV): 4.52Osc. strength : 2.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -6.1372 106a -0.9129 37.25
104a -6.1372 107a -0.7317 56.36

5 singlet∆E (eV): 4.61Osc. strength : 6.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -6.1372 106a -0.9129 57.24
104a -6.1372 107a -0.7317 37.5

6 singlet∆E (eV): 4.76Osc. strength : 7.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 105a -1.1284 1.15
98a -7.4119 107a -0.7317 1.75
104a -6.1372 108a -0.5761 90.11

7 singlet∆E (eV): 4.83Osc. strength : 2.76E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4119 105a -1.1284 1.04
102a -6.7047 105a -1.1284 2.63
103a -6.5687 105a -1.1284 88.29
104a -6.1372 106a -0.9129 1.19

8 singlet∆E (eV): 4.89Osc. strength : 6.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1789 108a -0.5761 1.58
103a -6.5687 107a -0.7317 5.5
104a -6.1372 108a -0.5761 1.51
104a -6.1372 109a -0.4361 84.95

9 singlet∆E (eV): 4.91Osc. strength : 1.16E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1789 108a -0.5761 1.09
103a -6.5687 106a -0.9129 45.57
103a -6.5687 107a -0.7317 42.17
104a -6.1372 109a -0.4361 2.57
104a -6.1372 110a -0.3681 1.11

10 singlet∆E (eV): 4.97Osc. strength : 2.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1789 110a -0.3681 1.02
103a -6.5687 106a -0.9129 5.92
104a -6.1372 109a -0.4361 1.27
104a -6.1372 110a -0.3681 87.88

11 singlet∆E (eV): 5.00Osc. strength : 1.25E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7194 107a -0.7317 5.35
101a -6.7194 108a -0.5761 1.62
102a -6.7047 106a -0.9129 2.55
102a -6.7047 107a -0.7317 4.35
103a -6.5687 106a -0.9129 33.22
103a -6.5687 107a -0.7317 33.03
103a -6.5687 108a -0.5761 3.13
104a -6.1372 109a -0.4361 2.35
104a -6.1372 110a -0.3681 5.35

12 singlet∆E (eV): 5.06Osc. strength : 3.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7194 106a -0.9129 2.66
101a -6.7194 107a -0.7317 40.2
101a -6.7194 108a -0.5761 1.92
101a -6.7194 109a -0.4361 1.11
102a -6.7047 107a -0.7317 15.92
102a -6.7047 108a -0.5761 4.41
102a -6.7047 109a -0.4361 2.21
103a -6.5687 106a -0.9129 5.47
103a -6.5687 107a -0.7317 8.47
103a -6.5687 108a -0.5761 6.25

13 singlet∆E (eV): 5.09Osc. strength : 1.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1789 107a -0.7317 1.94
101a -6.7194 107a -0.7317 1.75
101a -6.7194 108a -0.5761 9.33
101a -6.7194 109a -0.4361 4.07
102a -6.7047 106a -0.9129 4.32
102a -6.7047 107a -0.7317 32.23
102a -6.7047 108a -0.5761 4.37
102a -6.7047 109a -0.4361 1.59
103a -6.5687 108a -0.5761 28.76
103a -6.5687 109a -0.4361 4.47

14 singlet∆E (eV): 5.13Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.9181 105a -1.1284 68.2
100a -6.9181 108a -0.5761 1.6
101a -6.7194 105a -1.1284 3.05
101a -6.7194 106a -0.9129 3.3
101a -6.7194 107a -0.7317 2.41
102a -6.7047 105a -1.1284 3.51
102a -6.7047 107a -0.7317 1.57
102a -6.7047 108a -0.5761 2.27
103a -6.5687 108a -0.5761 5.08

15 singlet∆E (eV): 5.14Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1789 107a -0.7317 2.4
100a -6.9181 105a -1.1284 14.38
101a -6.7194 105a -1.1284 1.58
101a -6.7194 107a -0.7317 12.6
101a -6.7194 108a -0.5761 1.19
102a -6.7047 106a -0.9129 2.12
102a -6.7047 107a -0.7317 6.05
102a -6.7047 108a -0.5761 12.61
102a -6.7047 109a -0.4361 4.38
103a -6.5687 108a -0.5761 30.45

16 singlet∆E (eV): 5.18Osc. strength : 5.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.5687 112a 0.0998 3.76
104a -6.1372 111a -0.1506 88.88
104a -6.1372 113a 0.2464 1.01

17 singlet∆E (eV): 5.22Osc. strength : 7.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5530 105a -1.1284 1.12
97a -7.5530 108a -0.5761 2.62
97a -7.5530 109a -0.4361 8.86
97a -7.5530 110a -0.3681 4.17
99a -7.1789 107a -0.7317 1.46
99a -7.1789 110a -0.3681 1.04
100a -6.9181 105a -1.1284 1.11
100a -6.9181 107a -0.7317 7.19
100a -6.9181 108a -0.5761 17.71
100a -6.9181 109a -0.4361 1.74

18 singlet∆E (eV): 5.26Osc. strength : 8.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7194 105a -1.1284 20.96
101a -6.7194 106a -0.9129 11.99
102a -6.7047 105a -1.1284 22.48
102a -6.7047 106a -0.9129 36
102a -6.7047 107a -0.7317 2.65
102a -6.7047 108a -0.5761 1.4

19 singlet∆E (eV): 5.27Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.9181 105a -1.1284 8.16
100a -6.9181 106a -0.9129 7.12
101a -6.7194 105a -1.1284 11.36
101a -6.7194 106a -0.9129 38.74
101a -6.7194 107a -0.7317 1.66
102a -6.7047 105a -1.1284 13
102a -6.7047 106a -0.9129 12.55

20 singlet∆E (eV): 5.32Osc. strength : 5.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.9181 106a -0.9129 36.49
100a -6.9181 107a -0.7317 42.4
100a -6.9181 110a -0.3681 1.65
101a -6.7194 105a -1.1284 3.07
101a -6.7194 106a -0.9129 3.01
102a -6.7047 105a -1.1284 1.44
102a -6.7047 106a -0.9129 2.25
103a -6.5687 110a -0.3681 2.76

21 singlet∆E (eV): 5.37Osc. strength : 2.80E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4119 106a -0.9129 6.24
99a -7.1789 105a -1.1284 67.8
99a -7.1789 106a -0.9129 1.08
100a -6.9181 106a -0.9129 2.23
100a -6.9181 108a -0.5761 1.32
103a -6.5687 108a -0.5761 1.58
103a -6.5687 109a -0.4361 8.02
103a -6.5687 110a -0.3681 1.32

22 singlet∆E (eV): 5.38Osc. strength : 5.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4119 109a -0.4361 2
99a -7.1789 105a -1.1284 14.65
100a -6.9181 106a -0.9129 4.6
100a -6.9181 107a -0.7317 6.19
100a -6.9181 108a -0.5761 3.88
102a -6.7047 109a -0.4361 1.01
103a -6.5687 108a -0.5761 8.01
103a -6.5687 109a -0.4361 43.11
103a -6.5687 111a -0.1506 2.16
104a -6.1372 112a 0.0998 6.92

23 singlet∆E (eV): 5.41Osc. strength : 2.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.9181 106a -0.9129 21.86
100a -6.9181 107a -0.7317 15.05
103a -6.5687 110a -0.3681 2.3
103a -6.5687 111a -0.1506 13.62
104a -6.1372 112a 0.0998 37.88

24 singlet∆E (eV): 5.42Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4119 109a -0.4361 1.01
100a -6.9181 106a -0.9129 20.96
100a -6.9181 107a -0.7317 15.81
100a -6.9181 108a -0.5761 1.37
100a -6.9181 109a -0.4361 2.51
100a -6.9181 110a -0.3681 2.25
103a -6.5687 108a -0.5761 3.4
103a -6.5687 109a -0.4361 14.65
103a -6.5687 111a -0.1506 9
104a -6.1372 112a 0.0998 20.4

25 singlet∆E (eV): 5.51Osc. strength : 3.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5530 105a -1.1284 1.09
98a -7.4119 105a -1.1284 26.17
99a -7.1789 106a -0.9129 22
100a -6.9181 108a -0.5761 8.59
100a -6.9181 110a -0.3681 1.34
101a -6.7194 107a -0.7317 2.55
101a -6.7194 108a -0.5761 1.5
102a -6.7047 108a -0.5761 6.23
103a -6.5687 110a -0.3681 18.08

26 singlet∆E (eV): 5.51Osc. strength : 8.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4119 105a -1.1284 21.58
98a -7.4119 110a -0.3681 1.03
99a -7.1789 106a -0.9129 18.25
100a -6.9181 108a -0.5761 13.01
100a -6.9181 109a -0.4361 2.13
101a -6.7194 107a -0.7317 1.49
101a -6.7194 108a -0.5761 4.78
102a -6.7047 108a -0.5761 2.01
103a -6.5687 110a -0.3681 25.47

27 singlet∆E (eV): 5.55Osc. strength : 1.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5530 110a -0.3681 1.19
99a -7.1789 106a -0.9129 1.1
99a -7.1789 107a -0.7317 2.14
100a -6.9181 108a -0.5761 1.22
100a -6.9181 109a -0.4361 6.7
100a -6.9181 110a -0.3681 12.4
101a -6.7194 107a -0.7317 17.36
102a -6.7047 107a -0.7317 4.91
102a -6.7047 108a -0.5761 23.62
102a -6.7047 109a -0.4361 3.16

28 singlet∆E (eV): 5.57Osc. strength : 6.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4119 105a -1.1284 1.44
99a -7.1789 107a -0.7317 1.01
100a -6.9181 108a -0.5761 2.76
100a -6.9181 109a -0.4361 6.46
100a -6.9181 110a -0.3681 7.35
101a -6.7194 107a -0.7317 2.57
101a -6.7194 108a -0.5761 33.59
101a -6.7194 109a -0.4361 4.25
101a -6.7194 110a -0.3681 2.23
102a -6.7047 107a -0.7317 22.1

29 singlet∆E (eV): 5.63Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.9181 107a -0.7317 1.41
100a -6.9181 108a -0.5761 9.55
100a -6.9181 109a -0.4361 3.64
101a -6.7194 108a -0.5761 12.78
101a -6.7194 111a -0.1506 6.27
101a -6.7194 112a 0.0998 15.67
102a -6.7047 108a -0.5761 8.95
102a -6.7047 109a -0.4361 2.55
102a -6.7047 110a -0.3681 1.3
102a -6.7047 111a -0.1506 19.82

30 singlet∆E (eV): 5.64Osc. strength : 6.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.9181 108a -0.5761 1.93
101a -6.7194 108a -0.5761 1.67
101a -6.7194 109a -0.4361 1.68
101a -6.7194 110a -0.3681 1.36
101a -6.7194 111a -0.1506 22.55
101a -6.7194 112a 0.0998 6.93
101a -6.7194 113a 0.2464 1.72
102a -6.7047 108a -0.5761 2.36
102a -6.7047 109a -0.4361 1.05
102a -6.7047 110a -0.3681 1.92

31 singlet∆E (eV): 5.66Osc. strength : 3.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4119 105a -1.1284 2.02
99a -7.1789 106a -0.9129 1.26
99a -7.1789 107a -0.7317 4.02
100a -6.9181 108a -0.5761 8.73
100a -6.9181 109a -0.4361 3.39
101a -6.7194 107a -0.7317 1.99
101a -6.7194 108a -0.5761 13.92
101a -6.7194 109a -0.4361 1.06
101a -6.7194 111a -0.1506 19.86
101a -6.7194 112a 0.0998 6.66

32 singlet∆E (eV): 5.67Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4119 105a -1.1284 24.3
98a -7.4119 106a -0.9129 1.35
99a -7.1789 105a -1.1284 1.8
99a -7.1789 106a -0.9129 34.89
99a -7.1789 107a -0.7317 15.45
100a -6.9181 108a -0.5761 4.72
100a -6.9181 109a -0.4361 2.84
100a -6.9181 110a -0.3681 2.76
101a -6.7194 108a -0.5761 1.52

33 singlet∆E (eV): 5.73Osc. strength : 3.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4119 105a -1.1284 8.42
99a -7.1789 106a -0.9129 5.24
99a -7.1789 107a -0.7317 20.77
100a -6.9181 108a -0.5761 3.25
100a -6.9181 110a -0.3681 3.79
101a -6.7194 107a -0.7317 1.87
101a -6.7194 109a -0.4361 6.78
102a -6.7047 108a -0.5761 3.52
102a -6.7047 109a -0.4361 35.13
103a -6.5687 109a -0.4361 2.56

34 singlet∆E (eV): 5.75Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1789 107a -0.7317 3.85
102a -6.7047 109a -0.4361 4.22
103a -6.5687 111a -0.1506 10.58
104a -6.1372 112a 0.0998 5.4
104a -6.1372 113a 0.2464 48.12
104a -6.1372 114a 0.3777 15.77
104a -6.1372 115a 0.5587 1.57

35 singlet∆E (eV): 5.76Osc. strength : 7.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4119 105a -1.1284 4.93
98a -7.4119 106a -0.9129 1.47
99a -7.1789 106a -0.9129 5.49
99a -7.1789 107a -0.7317 32.04
99a -7.1789 108a -0.5761 1.09
101a -6.7194 107a -0.7317 1.36
101a -6.7194 109a -0.4361 3.42
102a -6.7047 108a -0.5761 1.75
102a -6.7047 109a -0.4361 26.26
102a -6.7047 110a -0.3681 1.9

36 singlet∆E (eV): 5.77Osc. strength : 1.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5530 105a -1.1284 1.22
101a -6.7194 108a -0.5761 8.64
101a -6.7194 109a -0.4361 66.4
101a -6.7194 110a -0.3681 1.3
101a -6.7194 111a -0.1506 1.19
102a -6.7047 107a -0.7317 1.77
102a -6.7047 108a -0.5761 4.54
102a -6.7047 109a -0.4361 9.89
102a -6.7047 110a -0.3681 1.06

37 singlet∆E (eV): 5.78Osc. strength : 7.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5530 105a -1.1284 20.84
98a -7.4119 105a -1.1284 1.5
98a -7.4119 106a -0.9129 14.12
99a -7.1789 105a -1.1284 1.52
99a -7.1789 106a -0.9129 2.07
99a -7.1789 111a -0.1506 2.58
103a -6.5687 112a 0.0998 6.09
104a -6.1372 113a 0.2464 6.36
104a -6.1372 114a 0.3777 30.05

38 singlet∆E (eV): 5.79Osc. strength : 3.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5530 105a -1.1284 54.7
99a -7.1789 111a -0.1506 1.86
101a -6.7194 109a -0.4361 1.23
103a -6.5687 112a 0.0998 5.06
104a -6.1372 113a 0.2464 6.95
104a -6.1372 114a 0.3777 15.82

39 singlet∆E (eV): 5.80Osc. strength : 1.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.7047 111a -0.1506 3.2
103a -6.5687 111a -0.1506 46.99
104a -6.1372 112a 0.0998 18.45
104a -6.1372 113a 0.2464 10.96
104a -6.1372 114a 0.3777 11.04

40 singlet∆E (eV): 5.83Osc. strength : 2.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5530 105a -1.1284 14.41
98a -7.4119 105a -1.1284 1.71
98a -7.4119 106a -0.9129 54.12
99a -7.1789 105a -1.1284 3.72
99a -7.1789 108a -0.5761 1.92
100a -6.9181 109a -0.4361 1.66
102a -6.7047 110a -0.3681 7.98
103a -6.5687 112a 0.0998 1.05
104a -6.1372 113a 0.2464 2.26
104a -6.1372 114a 0.3777 2.38

41 singlet∆E (eV): 5.84Osc. strength : 2.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4119 106a -0.9129 8.78
99a -7.1789 107a -0.7317 1.5
100a -6.9181 109a -0.4361 4.04
101a -6.7194 110a -0.3681 9.03
102a -6.7047 109a -0.4361 1.5
102a -6.7047 110a -0.3681 61.7
102a -6.7047 111a -0.1506 2.29
103a -6.5687 110a -0.3681 2.41

42 singlet∆E (eV): 5.86Osc. strength : 3.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.9181 109a -0.4361 1.57
101a -6.7194 109a -0.4361 2.04
101a -6.7194 110a -0.3681 73.4
101a -6.7194 111a -0.1506 2.16
102a -6.7047 110a -0.3681 14.4

43 singlet∆E (eV): 5.90Osc. strength : 1.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1789 108a -0.5761 2.1
99a -7.1789 111a -0.1506 7.99
100a -6.9181 109a -0.4361 2.59
100a -6.9181 110a -0.3681 1.11
102a -6.7047 112a 0.0998 1.67
103a -6.5687 112a 0.0998 32.81
103a -6.5687 113a 0.2464 1.17
104a -6.1372 113a 0.2464 7.61
104a -6.1372 114a 0.3777 11.97
104a -6.1372 115a 0.5587 2.41

44 singlet∆E (eV): 5.91Osc. strength : 5.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5530 108a -0.5761 5.4
97a -7.5530 110a -0.3681 1.73
98a -7.4119 107a -0.7317 9.01
99a -7.1789 108a -0.5761 2.37
100a -6.9181 108a -0.5761 3.17
100a -6.9181 109a -0.4361 30.16
100a -6.9181 110a -0.3681 17.15
100a -6.9181 111a -0.1506 1.18
101a -6.7194 110a -0.3681 3.57
102a -6.7047 110a -0.3681 1.71

45 singlet∆E (eV): 5.94Osc. strength : 1.50E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 105a -1.1284 4.61
94a -8.4173 106a -0.9129 4.59
96a -8.3296 105a -1.1284 7.21
96a -8.3296 107a -0.7317 9.11
96a -8.3296 108a -0.5761 5.89
96a -8.3296 109a -0.4361 3.21
97a -7.5530 106a -0.9129 9.53
97a -7.5530 107a -0.7317 1.09
98a -7.4119 106a -0.9129 1.21
98a -7.4119 107a -0.7317 32.56

46 singlet∆E (eV): 5.96Osc. strength : 3.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 105a -1.1284 2.17
94a -8.4173 106a -0.9129 1.23
95a -8.3843 107a -0.7317 2.93
96a -8.3296 105a -1.1284 1.72
96a -8.3296 107a -0.7317 4.43
96a -8.3296 108a -0.5761 5.19
96a -8.3296 109a -0.4361 1.83
97a -7.5530 106a -0.9129 9.52
97a -7.5530 107a -0.7317 1.27
98a -7.4119 107a -0.7317 1.88

47 singlet∆E (eV): 5.97Osc. strength : 6.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 105a -1.1284 1.88
94a -8.4173 106a -0.9129 1.07
96a -8.3296 105a -1.1284 5.69
96a -8.3296 107a -0.7317 17.36
96a -8.3296 108a -0.5761 11.11
96a -8.3296 109a -0.4361 4.84
97a -7.5530 107a -0.7317 3.89
98a -7.4119 107a -0.7317 32.57
98a -7.4119 108a -0.5761 3.12
98a -7.4119 109a -0.4361 1.33

48 singlet∆E (eV): 5.99Osc. strength : 2.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5530 106a -0.9129 47.83
97a -7.5530 107a -0.7317 19.01
98a -7.4119 106a -0.9129 2.11
99a -7.1789 107a -0.7317 1.06
99a -7.1789 108a -0.5761 17.45
99a -7.1789 109a -0.4361 1.54
100a -6.9181 111a -0.1506 1.71

49 singlet∆E (eV): 6.00Osc. strength : 2.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5530 106a -0.9129 3.38
97a -7.5530 108a -0.5761 1.21
99a -7.1789 112a 0.0998 1.04
100a -6.9181 109a -0.4361 2.68
100a -6.9181 111a -0.1506 42.2
100a -6.9181 113a 0.2464 7.23
100a -6.9181 115a 0.5587 2.56
101a -6.7194 111a -0.1506 1.25
102a -6.7047 111a -0.1506 1.02
103a -6.5687 113a 0.2464 15.23

50 singlet∆E (eV): 6.03Osc. strength : 7.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4173 107a -0.7317 1.4
95a -8.3843 105a -1.1284 10.03
95a -8.3843 107a -0.7317 39.92
95a -8.3843 108a -0.5761 6.71
95a -8.3843 109a -0.4361 3.58
95a -8.3843 110a -0.3681 1.43
96a -8.3296 108a -0.5761 1.01
97a -7.5530 106a -0.9129 8.26
97a -7.5530 107a -0.7317 5.93
98a -7.4119 107a -0.7317 2.63

51 singlet∆E (eV): 6.08Osc. strength : 7.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5530 107a -0.7317 2.17
100a -6.9181 111a -0.1506 3.03
100a -6.9181 113a 0.2464 1.21
103a -6.5687 112a 0.0998 9.62
103a -6.5687 113a 0.2464 4.5
103a -6.5687 114a 0.3777 13.9
104a -6.1372 115a 0.5587 4.1
104a -6.1372 116a 0.6339 38.85
104a -6.1372 117a 0.6859 1.04
104a -6.1372 118a 0.7695 11.18

52 singlet∆E (eV): 6.10Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4173 105a -1.1284 1.71
95a -8.3843 105a -1.1284 2.59
95a -8.3843 107a -0.7317 4.34
95a -8.3843 108a -0.5761 1.18
96a -8.3296 107a -0.7317 2.39
97a -7.5530 106a -0.9129 5.63
97a -7.5530 107a -0.7317 17.19
98a -7.4119 108a -0.5761 33.68
99a -7.1789 108a -0.5761 3.22
99a -7.1789 109a -0.4361 15.05

53 singlet∆E (eV): 6.11Osc. strength : 9.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4173 105a -1.1284 1.54
95a -8.3843 107a -0.7317 2.76
97a -7.5530 106a -0.9129 9.85
97a -7.5530 107a -0.7317 41.96
98a -7.4119 108a -0.5761 28.4
99a -7.1789 108a -0.5761 2.24
99a -7.1789 109a -0.4361 1.06
104a -6.1372 115a 0.5587 1.04

54 singlet∆E (eV): 6.12Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5530 107a -0.7317 2.06
97a -7.5530 108a -0.5761 2.65
98a -7.4119 107a -0.7317 2.16
98a -7.4119 108a -0.5761 8.45
98a -7.4119 109a -0.4361 2.25
99a -7.1789 108a -0.5761 2.59
99a -7.1789 109a -0.4361 56.92
103a -6.5687 112a 0.0998 1.11
104a -6.1372 115a 0.5587 9.36

55 singlet∆E (eV): 6.13Osc. strength : 7.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4119 108a -0.5761 3.31
98a -7.4119 111a -0.1506 5.74
99a -7.1789 109a -0.4361 4.75
99a -7.1789 112a 0.0998 4.18
100a -6.9181 111a -0.1506 4.3
100a -6.9181 113a 0.2464 1.71
103a -6.5687 113a 0.2464 1.1
103a -6.5687 114a 0.3777 9.16
103a -6.5687 115a 0.5587 1.87
103a -6.5687 117a 0.6859 1.31

56 singlet∆E (eV): 6.14Osc. strength : 4.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4119 111a -0.1506 2.29
99a -7.1789 109a -0.4361 3.08
99a -7.1789 111a -0.1506 1.01
99a -7.1789 112a 0.0998 2.37
100a -6.9181 111a -0.1506 1.83
100a -6.9181 115a 0.5587 4.6
103a -6.5687 113a 0.2464 6.26
104a -6.1372 113a 0.2464 2.72
104a -6.1372 115a 0.5587 40.58
104a -6.1372 116a 0.6339 5.29

57 singlet∆E (eV): 6.19Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.3296 105a -1.1284 7.72
96a -8.3296 106a -0.9129 5.64
96a -8.3296 108a -0.5761 1.17
98a -7.4119 111a -0.1506 1.39
99a -7.1789 110a -0.3681 3.4
99a -7.1789 111a -0.1506 1.01
99a -7.1789 112a 0.0998 1.81
101a -6.7194 111a -0.1506 1.07
103a -6.5687 112a 0.0998 13.18
103a -6.5687 113a 0.2464 1.09

58 singlet∆E (eV): 6.20Osc. strength : 2.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.3296 105a -1.1284 37
96a -8.3296 106a -0.9129 25.46
96a -8.3296 107a -0.7317 3.71
96a -8.3296 108a -0.5761 4.97
96a -8.3296 109a -0.4361 2.57
99a -7.1789 110a -0.3681 2.58
103a -6.5687 112a 0.0998 4.04
104a -6.1372 117a 0.6859 4.35
104a -6.1372 118a 0.7695 3.08
104a -6.1372 121a 1.0193 1

59 singlet∆E (eV): 6.21Osc. strength : 2.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5530 108a -0.5761 2.02
97a -7.5530 110a -0.3681 1.13
99a -7.1789 109a -0.4361 1.93
99a -7.1789 110a -0.3681 79.51
104a -6.1372 116a 0.6339 1.01
104a -6.1372 117a 0.6859 2.7
104a -6.1372 118a 0.7695 2.43

60 singlet∆E (eV): 6.23Osc. strength : 7.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7194 111a -0.1506 6.09
101a -6.7194 112a 0.0998 23.91
101a -6.7194 116a 0.6339 1.94
102a -6.7047 111a -0.1506 31.1
102a -6.7047 112a 0.0998 13.51
102a -6.7047 113a 0.2464 1.29
102a -6.7047 116a 0.6339 4.44
102a -6.7047 117a 0.6859 2.1
102a -6.7047 118a 0.7695 1.52
102a -6.7047 120a 0.9559 1.13

61 singlet∆E (eV): 6.24Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3843 105a -1.1284 3.09
95a -8.3843 106a -0.9129 1.38
100a -6.9181 113a 0.2464 2.63
100a -6.9181 115a 0.5587 1.21
101a -6.7194 111a -0.1506 23.41
101a -6.7194 112a 0.0998 7.05
101a -6.7194 114a 0.3777 1.03
101a -6.7194 116a 0.6339 1.22
101a -6.7194 117a 0.6859 3.96
102a -6.7047 111a -0.1506 1.49

62 singlet∆E (eV): 6.24Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4173 105a -1.1284 1.1
95a -8.3843 105a -1.1284 8.56
95a -8.3843 106a -0.9129 4.11
100a -6.9181 111a -0.1506 1.83
100a -6.9181 115a 0.5587 5.7
101a -6.7194 111a -0.1506 6.5
101a -6.7194 112a 0.0998 6.74
101a -6.7194 117a 0.6859 1.92
102a -6.7047 111a -0.1506 3.49
102a -6.7047 112a 0.0998 4.19

63 singlet∆E (eV): 6.25Osc. strength : 2.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5530 108a -0.5761 5.58
98a -7.4119 108a -0.5761 5.74
98a -7.4119 109a -0.4361 72.5
98a -7.4119 110a -0.3681 1.49
100a -6.9181 109a -0.4361 1.68
103a -6.5687 109a -0.4361 2.62

64 singlet∆E (eV): 6.27Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3843 105a -1.1284 5.7
95a -8.3843 106a -0.9129 3.26
97a -7.5530 108a -0.5761 3.81
97a -7.5530 109a -0.4361 2.49
100a -6.9181 111a -0.1506 3.43
100a -6.9181 113a 0.2464 7.08
100a -6.9181 115a 0.5587 13.6
103a -6.5687 113a 0.2464 21.23
103a -6.5687 115a 0.5587 7.5
104a -6.1372 115a 0.5587 4.44

65 singlet∆E (eV): 6.27Osc. strength : 5.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4173 105a -1.1284 1.56
95a -8.3843 105a -1.1284 19.67
95a -8.3843 106a -0.9129 8.94
95a -8.3843 107a -0.7317 1.8
96a -8.3296 106a -0.9129 1.48
97a -7.5530 108a -0.5761 5.36
97a -7.5530 109a -0.4361 4.25
98a -7.4119 109a -0.4361 1.64
100a -6.9181 115a 0.5587 2.4
103a -6.5687 114a 0.3777 1.7

66 singlet∆E (eV): 6.28Osc. strength : 3.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3843 105a -1.1284 3.35
97a -7.5530 108a -0.5761 29.55
97a -7.5530 109a -0.4361 18.77
97a -7.5530 110a -0.3681 2.91
98a -7.4119 110a -0.3681 1.37
100a -6.9181 111a -0.1506 1.12
103a -6.5687 112a 0.0998 1.41
103a -6.5687 113a 0.2464 1.36
103a -6.5687 119a 0.9098 1.51
103a -6.5687 120a 0.9559 1.51

67 singlet∆E (eV): 6.29Osc. strength : 1.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3843 105a -1.1284 12.83
95a -8.3843 106a -0.9129 4.81
95a -8.3843 107a -0.7317 2.61
97a -7.5530 108a -0.5761 7.34
97a -7.5530 109a -0.4361 3.54
99a -7.1789 111a -0.1506 3.63
100a -6.9181 111a -0.1506 1.61
100a -6.9181 115a 0.5587 1.71
103a -6.5687 112a 0.0998 2.96
103a -6.5687 113a 0.2464 2.2

68 singlet∆E (eV): 6.29Osc. strength : 8.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5530 109a -0.4361 1.09
98a -7.4119 112a 0.0998 3.74
99a -7.1789 111a -0.1506 33.25
99a -7.1789 112a 0.0998 1.2
100a -6.9181 111a -0.1506 3.01
100a -6.9181 115a 0.5587 3.96
103a -6.5687 112a 0.0998 1.84
103a -6.5687 113a 0.2464 2.47
103a -6.5687 114a 0.3777 3.17
103a -6.5687 115a 0.5587 2.7

69 singlet∆E (eV): 6.33Osc. strength : 9.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4119 110a -0.3681 25.22
98a -7.4119 111a -0.1506 12.52
99a -7.1789 111a -0.1506 1.78
99a -7.1789 112a 0.0998 11.06
100a -6.9181 111a -0.1506 2.17
100a -6.9181 115a 0.5587 2.3
103a -6.5687 113a 0.2464 3.79
103a -6.5687 115a 0.5587 2.82
103a -6.5687 117a 0.6859 1.29
103a -6.5687 120a 0.9559 1.91

70 singlet∆E (eV): 6.33Osc. strength : 1.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4119 110a -0.3681 3.86
98a -7.4119 111a -0.1506 2.7
98a -7.4119 112a 0.0998 2.38
99a -7.1789 111a -0.1506 16.63
100a -6.9181 111a -0.1506 10.69
100a -6.9181 112a 0.0998 1.29
100a -6.9181 115a 0.5587 8.02
103a -6.5687 112a 0.0998 2.65
103a -6.5687 113a 0.2464 10.7
103a -6.5687 115a 0.5587 7.49

71 singlet∆E (eV): 6.36Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5530 110a -0.3681 2.01
98a -7.4119 109a -0.4361 1.76
98a -7.4119 110a -0.3681 40.89
98a -7.4119 111a -0.1506 4.86
99a -7.1789 112a 0.0998 2.32
101a -6.7194 113a 0.2464 1.49
101a -6.7194 114a 0.3777 1.26
102a -6.7047 113a 0.2464 1.16
102a -6.7047 114a 0.3777 1.95
102a -6.7047 116a 0.6339 2.11

72 singlet∆E (eV): 6.36Osc. strength : 2.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4173 105a -1.1284 1.14
98a -7.4119 110a -0.3681 3.93
101a -6.7194 116a 0.6339 1.74
102a -6.7047 112a 0.0998 1.56
102a -6.7047 113a 0.2464 3.21
102a -6.7047 114a 0.3777 4.5
102a -6.7047 119a 0.9098 1.24
103a -6.5687 113a 0.2464 2.6
104a -6.1372 113a 0.2464 1.83
104a -6.1372 116a 0.6339 1.72

73 singlet∆E (eV): 6.38Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4119 110a -0.3681 3.08
98a -7.4119 111a -0.1506 5.5
98a -7.4119 112a 0.0998 1.04
99a -7.1789 111a -0.1506 5.06
99a -7.1789 112a 0.0998 2.87
100a -6.9181 113a 0.2464 1.1
101a -6.7194 114a 0.3777 2.19
101a -6.7194 116a 0.6339 5.06
101a -6.7194 117a 0.6859 2.97
101a -6.7194 119a 0.9098 2.09

74 singlet∆E (eV): 6.38Osc. strength : 7.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7194 112a 0.0998 10.83
101a -6.7194 113a 0.2464 7.45
101a -6.7194 114a 0.3777 10.98
101a -6.7194 118a 0.7695 3.24
101a -6.7194 119a 0.9098 10.83
101a -6.7194 120a 0.9559 2.74
102a -6.7047 111a -0.1506 1.37
102a -6.7047 116a 0.6339 9.17
102a -6.7047 117a 0.6859 2.63
102a -6.7047 120a 0.9559 6.69

75 singlet∆E (eV): 6.39Osc. strength : 1.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4119 110a -0.3681 7.16
98a -7.4119 111a -0.1506 4.26
99a -7.1789 112a 0.0998 2.52
100a -6.9181 111a -0.1506 3.39
100a -6.9181 112a 0.0998 7.19
100a -6.9181 113a 0.2464 4.87
101a -6.7194 112a 0.0998 1.23
101a -6.7194 114a 0.3777 1.68
101a -6.7194 117a 0.6859 1.95
101a -6.7194 119a 0.9098 3.4

76 singlet∆E (eV): 6.41Osc. strength : 1.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.9181 112a 0.0998 10.71
100a -6.9181 113a 0.2464 1.35
101a -6.7194 112a 0.0998 1.66
101a -6.7194 113a 0.2464 24.22
101a -6.7194 114a 0.3777 2.57
101a -6.7194 115a 0.5587 2.32
101a -6.7194 116a 0.6339 2.2
101a -6.7194 117a 0.6859 3.67
101a -6.7194 119a 0.9098 3.7
101a -6.7194 122a 1.0552 2.21

77 singlet∆E (eV): 6.44Osc. strength : 1.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4173 105a -1.1284 6.33
99a -7.1789 111a -0.1506 1.81
100a -6.9181 112a 0.0998 32.53
101a -6.7194 111a -0.1506 1.22
101a -6.7194 114a 0.3777 1.12
101a -6.7194 117a 0.6859 1.05
101a -6.7194 118a 0.7695 2.02
101a -6.7194 119a 0.9098 1.56
101a -6.7194 120a 0.9559 3.61
101a -6.7194 122a 1.0552 2.5

78 singlet∆E (eV): 6.44Osc. strength : 3.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4173 105a -1.1284 11.67
99a -7.1789 111a -0.1506 1.2
100a -6.9181 112a 0.0998 20.5
100a -6.9181 113a 0.2464 3.62
101a -6.7194 113a 0.2464 6.26
101a -6.7194 114a 0.3777 3.51
101a -6.7194 118a 0.7695 1.74
101a -6.7194 119a 0.9098 4.39
101a -6.7194 120a 0.9559 3.82
102a -6.7047 113a 0.2464 3.2

79 singlet∆E (eV): 6.45Osc. strength : 8.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 106a -0.9129 2.96
94a -8.4173 105a -1.1284 34.83
97a -7.5530 109a -0.4361 2.63
98a -7.4119 108a -0.5761 2.33
98a -7.4119 109a -0.4361 1.39
100a -6.9181 113a 0.2464 2.66
101a -6.7194 112a 0.0998 1.68
101a -6.7194 113a 0.2464 1.88
101a -6.7194 114a 0.3777 5.43
101a -6.7194 118a 0.7695 1.46

80 singlet∆E (eV): 6.47Osc. strength : 1.14E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4173 105a -1.1284 6.37
98a -7.4119 111a -0.1506 1.28
100a -6.9181 111a -0.1506 3.92
100a -6.9181 112a 0.0998 3.24
100a -6.9181 113a 0.2464 37.03
100a -6.9181 114a 0.3777 1.17
100a -6.9181 115a 0.5587 1.1
101a -6.7194 114a 0.3777 7.05
101a -6.7194 119a 0.9098 1.22
102a -6.7047 114a 0.3777 1.55

81 singlet∆E (eV): 6.49Osc. strength : 1.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4173 105a -1.1284 1.92
101a -6.7194 112a 0.0998 1.64
101a -6.7194 113a 0.2464 8.37
101a -6.7194 114a 0.3777 1.13
101a -6.7194 117a 0.6859 1.39
101a -6.7194 118a 0.7695 1.81
101a -6.7194 119a 0.9098 1.45
102a -6.7047 112a 0.0998 1.16
102a -6.7047 113a 0.2464 27.43
102a -6.7047 114a 0.3777 25.52

82 singlet∆E (eV): 6.51Osc. strength : 3.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4119 111a -0.1506 1.69
99a -7.1789 113a 0.2464 1.11
99a -7.1789 114a 0.3777 1.88
101a -6.7194 113a 0.2464 5.83
101a -6.7194 114a 0.3777 12.53
102a -6.7047 112a 0.0998 1.15
102a -6.7047 114a 0.3777 1.56
102a -6.7047 118a 0.7695 2.13
102a -6.7047 119a 0.9098 1.44
103a -6.5687 115a 0.5587 1.84

83 singlet∆E (eV): 6.52Osc. strength : 4.79E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.9181 112a 0.0998 3.55
100a -6.9181 113a 0.2464 8.03
100a -6.9181 115a 0.5587 1.27
101a -6.7194 112a 0.0998 1.55
101a -6.7194 113a 0.2464 14.74
101a -6.7194 114a 0.3777 19.75
101a -6.7194 115a 0.5587 2.5
101a -6.7194 119a 0.9098 3.96
102a -6.7047 112a 0.0998 1.36
102a -6.7047 113a 0.2464 3.63

84 singlet∆E (eV): 6.58Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5530 108a -0.5761 1.52
97a -7.5530 109a -0.4361 5.52
97a -7.5530 110a -0.3681 4.1
97a -7.5530 111a -0.1506 37.21
97a -7.5530 113a 0.2464 10.4
97a -7.5530 114a 0.3777 2.31
97a -7.5530 115a 0.5587 3.03
98a -7.4119 111a -0.1506 5.03
98a -7.4119 112a 0.0998 1.4
99a -7.1789 111a -0.1506 1.39

85 singlet∆E (eV): 6.59Osc. strength : 6.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4173 105a -1.1284 2.32
97a -7.5530 109a -0.4361 1.16
97a -7.5530 111a -0.1506 1.16
99a -7.1789 113a 0.2464 1.03
99a -7.1789 114a 0.3777 4.31
103a -6.5687 116a 0.6339 20.34
103a -6.5687 117a 0.6859 2.18
103a -6.5687 118a 0.7695 12.72
104a -6.1372 119a 0.9098 6.02
104a -6.1372 120a 0.9559 3.28

86 singlet∆E (eV): 6.63Osc. strength : 1.20E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 105a -1.1284 2.59
94a -8.4173 106a -0.9129 1.15
97a -7.5530 111a -0.1506 2.43
100a -6.9181 113a 0.2464 2.28
100a -6.9181 115a 0.5587 3.4
103a -6.5687 115a 0.5587 20.45
103a -6.5687 116a 0.6339 8.13
103a -6.5687 117a 0.6859 9.86
103a -6.5687 118a 0.7695 2.11
103a -6.5687 119a 0.9098 3.12

87 singlet∆E (eV): 6.65Osc. strength : 2.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4173 105a -1.1284 1.31
95a -8.3843 105a -1.1284 1.73
96a -8.3296 105a -1.1284 18.43
96a -8.3296 106a -0.9129 40.66
96a -8.3296 108a -0.5761 3.25
96a -8.3296 109a -0.4361 1.29
97a -7.5530 109a -0.4361 1.18
98a -7.4119 111a -0.1506 2.37
100a -6.9181 114a 0.3777 1.2
103a -6.5687 115a 0.5587 1.31

88 singlet∆E (eV): 6.65Osc. strength : 3.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.3296 105a -1.1284 8.11
96a -8.3296 106a -0.9129 16.83
96a -8.3296 108a -0.5761 1.03
97a -7.5530 109a -0.4361 1.15
98a -7.4119 111a -0.1506 6.66
100a -6.9181 114a 0.3777 3.7
103a -6.5687 116a 0.6339 1.48
103a -6.5687 117a 0.6859 30.63
103a -6.5687 118a 0.7695 6.79
103a -6.5687 120a 0.9559 1.51

89 singlet∆E (eV): 6.67Osc. strength : 6.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5530 110a -0.3681 3.48
98a -7.4119 111a -0.1506 1.1
100a -6.9181 114a 0.3777 44.53
100a -6.9181 115a 0.5587 3.14
100a -6.9181 119a 0.9098 1.43
100a -6.9181 120a 0.9559 1.18
103a -6.5687 115a 0.5587 5.92
103a -6.5687 117a 0.6859 8.49
103a -6.5687 118a 0.7695 1.22
103a -6.5687 121a 1.0193 1.48

90 singlet∆E (eV): 6.68Osc. strength : 1.45E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3843 106a -0.9129 1.68
95a -8.3843 108a -0.5761 2.04
97a -7.5530 108a -0.5761 1.28
97a -7.5530 109a -0.4361 8.58
97a -7.5530 110a -0.3681 4.11
97a -7.5530 111a -0.1506 3.2
98a -7.4119 111a -0.1506 2.03
100a -6.9181 108a -0.5761 1.27
100a -6.9181 110a -0.3681 3.97
100a -6.9181 113a 0.2464 1.6

91 singlet∆E (eV): 6.69Osc. strength : 1.21E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3843 106a -0.9129 2.91
95a -8.3843 108a -0.5761 2.23
97a -7.5530 108a -0.5761 1.41
97a -7.5530 109a -0.4361 7.9
97a -7.5530 110a -0.3681 5.45
97a -7.5530 111a -0.1506 11.45
97a -7.5530 113a 0.2464 1.82
99a -7.1789 114a 0.3777 1.53
100a -6.9181 108a -0.5761 1.18
100a -6.9181 110a -0.3681 4.92

92 singlet∆E (eV): 6.72Osc. strength : 4.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4173 105a -1.1284 2.67
94a -8.4173 106a -0.9129 4.76
95a -8.3843 105a -1.1284 16.35
95a -8.3843 106a -0.9129 56.61
95a -8.3843 108a -0.5761 4.13
95a -8.3843 109a -0.4361 1.24
97a -7.5530 109a -0.4361 1.98
100a -6.9181 110a -0.3681 1.06

93 singlet∆E (eV): 6.73Osc. strength : 2.87E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 105a -1.1284 8.09
94a -8.4173 106a -0.9129 4.47
94a -8.4173 107a -0.7317 2.08
95a -8.3843 106a -0.9129 2.18
97a -7.5530 111a -0.1506 2.31
98a -7.4119 107a -0.7317 1.36
98a -7.4119 111a -0.1506 17.25
98a -7.4119 112a 0.0998 1.45
99a -7.1789 112a 0.0998 27.8
100a -6.9181 114a 0.3777 1.02

94 singlet∆E (eV): 6.75Osc. strength : 2.88E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 105a -1.1284 10.96
94a -8.4173 106a -0.9129 5.02
94a -8.4173 107a -0.7317 2.27
95a -8.3843 106a -0.9129 1.09
97a -7.5530 111a -0.1506 2.95
98a -7.4119 107a -0.7317 1.96
98a -7.4119 111a -0.1506 4.95
99a -7.1789 112a 0.0998 13.71
100a -6.9181 114a 0.3777 1.31
101a -6.7194 113a 0.2464 6.93

95 singlet∆E (eV): 6.75Osc. strength : 2.13E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 105a -1.1284 8.43
97a -7.5530 110a -0.3681 1.1
98a -7.4119 111a -0.1506 1.41
99a -7.1789 112a 0.0998 3.8
100a -6.9181 113a 0.2464 1.47
100a -6.9181 114a 0.3777 3.17
100a -6.9181 115a 0.5587 2.9
101a -6.7194 113a 0.2464 2.74
101a -6.7194 115a 0.5587 3.77
101a -6.7194 116a 0.6339 8.81

96 singlet∆E (eV): 6.78Osc. strength : 2.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4173 107a -0.7317 1.74
98a -7.4119 111a -0.1506 2.15
99a -7.1789 112a 0.0998 3.88
101a -6.7194 113a 0.2464 4.51
101a -6.7194 114a 0.3777 2.61
101a -6.7194 115a 0.5587 1.67
101a -6.7194 116a 0.6339 10.89
101a -6.7194 120a 0.9559 1.64
102a -6.7047 113a 0.2464 5.58
102a -6.7047 114a 0.3777 1.62

97 singlet∆E (eV): 6.79Osc. strength : 6.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 105a -1.1284 7.42
100a -6.9181 115a 0.5587 1.52
100a -6.9181 116a 0.6339 1.45
100a -6.9181 117a 0.6859 2.9
101a -6.7194 115a 0.5587 4.05
101a -6.7194 116a 0.6339 1.53
102a -6.7047 115a 0.5587 3.63
103a -6.5687 115a 0.5587 11.16
103a -6.5687 117a 0.6859 1.94
103a -6.5687 121a 1.0193 5.36

98 singlet∆E (eV): 6.79Osc. strength : 6.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 105a -1.1284 2.07
94a -8.4173 106a -0.9129 10.44
94a -8.4173 107a -0.7317 12.02
98a -7.4119 112a 0.0998 1.08
100a -6.9181 115a 0.5587 1.47
101a -6.7194 113a 0.2464 1.32
101a -6.7194 115a 0.5587 6.35
101a -6.7194 118a 0.7695 1.21
102a -6.7047 114a 0.3777 1.51
102a -6.7047 115a 0.5587 8.46

99 singlet∆E (eV): 6.81Osc. strength : 6.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 105a -1.1284 14.89
94a -8.4173 106a -0.9129 13.26
94a -8.4173 107a -0.7317 9.74
95a -8.3843 107a -0.7317 1.2
96a -8.3296 107a -0.7317 1.25
96a -8.3296 108a -0.5761 1.36
101a -6.7194 116a 0.6339 1.35
102a -6.7047 115a 0.5587 1.22
102a -6.7047 116a 0.6339 5.16
103a -6.5687 115a 0.5587 2.6

100 singlet∆E (eV): 6.81Osc. strength : 5.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4119 112a 0.0998 2.57
101a -6.7194 112a 0.0998 1.23
101a -6.7194 113a 0.2464 1.12
101a -6.7194 114a 0.3777 4.22
101a -6.7194 115a 0.5587 13.2
101a -6.7194 116a 0.6339 1.4
101a -6.7194 117a 0.6859 8.22
101a -6.7194 122a 1.0552 1.69
102a -6.7047 112a 0.0998 1.73
102a -6.7047 114a 0.3777 4.18

101 singlet∆E (eV): 6.82Osc. strength : 3.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4119 112a 0.0998 6.6
99a -7.1789 111a -0.1506 1.15
99a -7.1789 113a 0.2464 2.87
99a -7.1789 117a 0.6859 1.42
100a -6.9181 115a 0.5587 2.3
100a -6.9181 117a 0.6859 1.52
101a -6.7194 117a 0.6859 1.11
102a -6.7047 115a 0.5587 1.04
102a -6.7047 116a 0.6339 1.49
103a -6.5687 116a 0.6339 1.93

102 singlet∆E (eV): 6.84Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 105a -1.1284 1.49
94a -8.4173 106a -0.9129 2.82
97a -7.5530 111a -0.1506 1.24
98a -7.4119 112a 0.0998 9.98
99a -7.1789 111a -0.1506 1.76
99a -7.1789 119a 0.9098 1.46
100a -6.9181 116a 0.6339 2.12
100a -6.9181 117a 0.6859 2.07
101a -6.7194 112a 0.0998 1.74
101a -6.7194 118a 0.7695 4.24

103 singlet∆E (eV): 6.85Osc. strength : 4.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 106a -0.9129 1.09
94a -8.4173 106a -0.9129 4.7
96a -8.3296 107a -0.7317 3
96a -8.3296 108a -0.5761 2.01
98a -7.4119 112a 0.0998 2.05
99a -7.1789 114a 0.3777 1.18
99a -7.1789 118a 0.7695 1.52
100a -6.9181 115a 0.5587 1.45
101a -6.7194 115a 0.5587 1.04
101a -6.7194 117a 0.6859 3.08

104 singlet∆E (eV): 6.85Osc. strength : 5.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 105a -1.1284 1.56
94a -8.4173 106a -0.9129 1.61
99a -7.1789 113a 0.2464 4.37
99a -7.1789 114a 0.3777 8.19
99a -7.1789 116a 0.6339 1.32
99a -7.1789 119a 0.9098 1.66
99a -7.1789 120a 0.9559 1.5
101a -6.7194 114a 0.3777 1.83
101a -6.7194 115a 0.5587 3.03
101a -6.7194 116a 0.6339 4.65

105 singlet∆E (eV): 6.86Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.3296 107a -0.7317 2.21
96a -8.3296 108a -0.5761 1.32
97a -7.5530 110a -0.3681 1.26
97a -7.5530 111a -0.1506 1.9
98a -7.4119 112a 0.0998 4.49
99a -7.1789 111a -0.1506 1.03
99a -7.1789 112a 0.0998 1.22
99a -7.1789 113a 0.2464 9.04
99a -7.1789 114a 0.3777 2.64
99a -7.1789 120a 0.9559 1.37

106 singlet∆E (eV): 6.86Osc. strength : 3.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4173 106a -0.9129 1.67
98a -7.4119 112a 0.0998 9.02
99a -7.1789 114a 0.3777 2.58
100a -6.9181 112a 0.0998 1.33
100a -6.9181 116a 0.6339 1.5
100a -6.9181 117a 0.6859 1.1
101a -6.7194 112a 0.0998 1.59
101a -6.7194 115a 0.5587 1.78
101a -6.7194 116a 0.6339 2.2
101a -6.7194 117a 0.6859 17.85

107 singlet∆E (eV): 6.87Osc. strength : 5.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 105a -1.1284 7.1
94a -8.4173 106a -0.9129 1.38
94a -8.4173 107a -0.7317 1.75
95a -8.3843 107a -0.7317 2.04
95a -8.3843 108a -0.5761 1.38
96a -8.3296 105a -1.1284 1.27
96a -8.3296 106a -0.9129 1.56
96a -8.3296 107a -0.7317 37.61
96a -8.3296 108a -0.5761 21.79
96a -8.3296 109a -0.4361 4.13

108 singlet∆E (eV): 6.88Osc. strength : 4.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 106a -0.9129 1.02
93a -8.5751 107a -0.7317 1.14
96a -8.3296 107a -0.7317 1.59
96a -8.3296 108a -0.5761 1.2
97a -7.5530 110a -0.3681 1.16
98a -7.4119 112a 0.0998 3.22
98a -7.4119 116a 0.6339 1.14
99a -7.1789 113a 0.2464 12.57
99a -7.1789 114a 0.3777 19.49
101a -6.7194 114a 0.3777 3.13

109 singlet∆E (eV): 6.89Osc. strength : 4.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5530 110a -0.3681 1.7
98a -7.4119 112a 0.0998 8.96
98a -7.4119 113a 0.2464 2.35
98a -7.4119 114a 0.3777 3.29
99a -7.1789 111a -0.1506 1.08
99a -7.1789 113a 0.2464 6.38
99a -7.1789 114a 0.3777 2.14
99a -7.1789 116a 0.6339 1.87
100a -6.9181 115a 0.5587 1.4
100a -6.9181 116a 0.6339 3.07

110 singlet∆E (eV): 6.90Osc. strength : 4.65E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 105a -1.1284 4.43
93a -8.5751 107a -0.7317 1.73
94a -8.4173 106a -0.9129 5.64
94a -8.4173 107a -0.7317 5.91
95a -8.3843 106a -0.9129 1.21
95a -8.3843 107a -0.7317 2.05
95a -8.3843 108a -0.5761 9.75
95a -8.3843 109a -0.4361 4.58
95a -8.3843 110a -0.3681 2.78
97a -7.5530 108a -0.5761 6.22

111 singlet∆E (eV): 6.91Osc. strength : 1.01E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4173 106a -0.9129 2.52
96a -8.3296 107a -0.7317 1.41
96a -8.3296 109a -0.4361 1.02
97a -7.5530 110a -0.3681 2.41
97a -7.5530 112a 0.0998 1.3
97a -7.5530 113a 0.2464 1.04
98a -7.4119 112a 0.0998 7.72
98a -7.4119 113a 0.2464 3.09
98a -7.4119 114a 0.3777 10.13
99a -7.1789 113a 0.2464 5.84

112 singlet∆E (eV): 6.92Osc. strength : 8.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 106a -0.9129 7.88
94a -8.4173 105a -1.1284 1.72
94a -8.4173 107a -0.7317 11.56
97a -7.5530 110a -0.3681 2.79
98a -7.4119 113a 0.2464 2.87
99a -7.1789 113a 0.2464 1.08
99a -7.1789 114a 0.3777 1.76
99a -7.1789 116a 0.6339 1.29
101a -6.7194 115a 0.5587 1.44
101a -6.7194 117a 0.6859 2.71

113 singlet∆E (eV): 6.93Osc. strength : 1.16E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 105a -1.1284 2.07
93a -8.5751 106a -0.9129 6.62
94a -8.4173 106a -0.9129 2.7
94a -8.4173 107a -0.7317 5.83
95a -8.3843 107a -0.7317 3.31
95a -8.3843 108a -0.5761 10.87
97a -7.5530 110a -0.3681 3.04
97a -7.5530 111a -0.1506 1.8
98a -7.4119 112a 0.0998 7.58
99a -7.1789 113a 0.2464 5.7

114 singlet∆E (eV): 6.93Osc. strength : 1.04E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 106a -0.9129 11.94
94a -8.4173 105a -1.1284 1.12
94a -8.4173 106a -0.9129 1.1
94a -8.4173 107a -0.7317 5.19
94a -8.4173 108a -0.5761 1.7
95a -8.3843 105a -1.1284 1.45
95a -8.3843 107a -0.7317 3.75
95a -8.3843 108a -0.5761 23.94
96a -8.3296 108a -0.5761 1.12
97a -7.5530 110a -0.3681 1.52

115 singlet∆E (eV): 6.94Osc. strength : 1.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 106a -0.9129 3.52
94a -8.4173 107a -0.7317 2.26
99a -7.1789 114a 0.3777 1.16
101a -6.7194 115a 0.5587 19.31
101a -6.7194 116a 0.6339 2.2
101a -6.7194 117a 0.6859 11.5
102a -6.7047 115a 0.5587 26.11
102a -6.7047 116a 0.6339 4.79
102a -6.7047 117a 0.6859 16.58

116 singlet∆E (eV): 6.94Osc. strength : 1.43E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 106a -0.9129 8.85
94a -8.4173 105a -1.1284 1.49
94a -8.4173 106a -0.9129 4.61
94a -8.4173 107a -0.7317 1.79
95a -8.3843 107a -0.7317 1.32
95a -8.3843 108a -0.5761 3.84
95a -8.3843 109a -0.4361 1.23
96a -8.3296 107a -0.7317 1.63
96a -8.3296 109a -0.4361 2.61
97a -7.5530 110a -0.3681 8.07

117 singlet∆E (eV): 6.95Osc. strength : 3.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 106a -0.9129 24.37
93a -8.5751 107a -0.7317 3.65
94a -8.4173 105a -1.1284 2.1
94a -8.4173 106a -0.9129 6.66
94a -8.4173 107a -0.7317 11.16
95a -8.3843 107a -0.7317 1.05
95a -8.3843 108a -0.5761 12.65
98a -7.4119 113a 0.2464 3.67
99a -7.1789 114a 0.3777 2
100a -6.9181 117a 0.6859 2.26

118 singlet∆E (eV): 6.96Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4173 107a -0.7317 6.3
95a -8.3843 108a -0.5761 4.94
97a -7.5530 111a -0.1506 2.63
97a -7.5530 113a 0.2464 2.74
98a -7.4119 112a 0.0998 1.24
99a -7.1789 113a 0.2464 12.52
99a -7.1789 114a 0.3777 11.45
100a -6.9181 116a 0.6339 12.6
100a -6.9181 117a 0.6859 1.06
101a -6.7194 115a 0.5587 1.13

119 singlet∆E (eV): 6.98Osc. strength : 2.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 106a -0.9129 6.7
100a -6.9181 115a 0.5587 2.65
100a -6.9181 117a 0.6859 12.55
100a -6.9181 118a 0.7695 3.66
100a -6.9181 119a 0.9098 3.71
100a -6.9181 120a 0.9559 5.78
101a -6.7194 115a 0.5587 1.42
101a -6.7194 116a 0.6339 2.42
101a -6.7194 118a 0.7695 3.86
101a -6.7194 120a 0.9559 1.11

120 singlet∆E (eV): 7.00Osc. strength : 4.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 106a -0.9129 2.46
93a -8.5751 107a -0.7317 2.72
94a -8.4173 108a -0.5761 2.07
95a -8.3843 109a -0.4361 1.18
97a -7.5530 112a 0.0998 2.56
100a -6.9181 116a 0.6339 18.29
100a -6.9181 117a 0.6859 2.71
100a -6.9181 118a 0.7695 3.91
100a -6.9181 120a 0.9559 2.93
101a -6.7194 115a 0.5587 6.24

121 singlet∆E (eV): 7.00Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5530 112a 0.0998 3.04
97a -7.5530 115a 0.5587 4.14
98a -7.4119 113a 0.2464 2.57
99a -7.1789 115a 0.5587 2.43
100a -6.9181 115a 0.5587 2.72
100a -6.9181 117a 0.6859 7.47
100a -6.9181 122a 1.0552 1.11
101a -6.7194 126a 1.5779 1.68
102a -6.7047 115a 0.5587 2.02
102a -6.7047 116a 0.6339 2.31

122 singlet∆E (eV): 7.01Osc. strength : 2.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 107a -0.7317 3.18
94a -8.4173 108a -0.5761 1.15
95a -8.3843 107a -0.7317 1.22
95a -8.3843 109a -0.4361 4.9
97a -7.5530 112a 0.0998 6.53
97a -7.5530 115a 0.5587 1.04
100a -6.9181 116a 0.6339 1.12
100a -6.9181 117a 0.6859 1.47
101a -6.7194 115a 0.5587 3.03
101a -6.7194 116a 0.6339 3.09

123 singlet∆E (eV): 7.02Osc. strength : 3.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 107a -0.7317 5.83
95a -8.3843 109a -0.4361 4.01
97a -7.5530 112a 0.0998 24.24
97a -7.5530 113a 0.2464 1.55
97a -7.5530 116a 0.6339 1.91
97a -7.5530 117a 0.6859 1.26
98a -7.4119 114a 0.3777 2.86
99a -7.1789 117a 0.6859 1.24
100a -6.9181 115a 0.5587 1.61
100a -6.9181 116a 0.6339 1.41

124 singlet∆E (eV): 7.03Osc. strength : 3.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 107a -0.7317 2.58
95a -8.3843 107a -0.7317 8.28
95a -8.3843 109a -0.4361 33.37
95a -8.3843 110a -0.3681 4.24
96a -8.3296 109a -0.4361 2.88
97a -7.5530 110a -0.3681 2.5
97a -7.5530 112a 0.0998 19.8
97a -7.5530 116a 0.6339 1.18
100a -6.9181 117a 0.6859 1.04
101a -6.7194 120a 0.9559 1.15

125 singlet∆E (eV): 7.03Osc. strength : 1.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3843 109a -0.4361 3.11
97a -7.5530 113a 0.2464 16.3
97a -7.5530 115a 0.5587 18.05
98a -7.4119 113a 0.2464 1.78
98a -7.4119 115a 0.5587 1.06
99a -7.1789 115a 0.5587 10.25
100a -6.9181 118a 0.7695 1.56
100a -6.9181 120a 0.9559 1.25
101a -6.7194 116a 0.6339 1.73
101a -6.7194 117a 0.6859 1.35

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3843 107a -0.7317 1.56
95a -8.3843 109a -0.4361 7.74
95a -8.3843 110a -0.3681 1.25
97a -7.5530 113a 0.2464 6.96
97a -7.5530 115a 0.5587 10.46
98a -7.4119 114a 0.3777 1.28
99a -7.1789 115a 0.5587 4.94
100a -6.9181 115a 0.5587 1.17
100a -6.9181 116a 0.6339 1.56
100a -6.9181 117a 0.6859 7.41

127 singlet∆E (eV): 7.05Osc. strength : 7.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 106a -0.9129 1.55
93a -8.5751 107a -0.7317 15.24
94a -8.4173 108a -0.5761 11.17
95a -8.3843 107a -0.7317 1.18
95a -8.3843 109a -0.4361 6.42
95a -8.3843 110a -0.3681 4.98
97a -7.5530 112a 0.0998 10.86
97a -7.5530 113a 0.2464 2.11
98a -7.4119 112a 0.0998 1.72
98a -7.4119 113a 0.2464 7.03

128 singlet∆E (eV): 7.07Osc. strength : 6.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 107a -0.7317 12.27
94a -8.4173 108a -0.5761 3.71
95a -8.3843 110a -0.3681 1.73
97a -7.5530 111a -0.1506 9.52
97a -7.5530 113a 0.2464 8.19
97a -7.5530 114a 0.3777 1.09
97a -7.5530 115a 0.5587 12.76
97a -7.5530 122a 1.0552 1.76
98a -7.4119 112a 0.0998 1.15
98a -7.4119 113a 0.2464 12.28

129 singlet∆E (eV): 7.08Osc. strength : 9.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 106a -0.9129 1.05
93a -8.5751 107a -0.7317 26.32
94a -8.4173 108a -0.5761 32.07
95a -8.3843 108a -0.5761 1.01
95a -8.3843 109a -0.4361 2.65
96a -8.3296 109a -0.4361 1.03
97a -7.5530 111a -0.1506 1.79
97a -7.5530 112a 0.0998 1.45
97a -7.5530 113a 0.2464 5.23
97a -7.5530 115a 0.5587 1.15

130 singlet∆E (eV): 7.10Osc. strength : 7.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 106a -0.9129 1.45
93a -8.5751 107a -0.7317 2.79
94a -8.4173 108a -0.5761 17.41
95a -8.3843 109a -0.4361 1.14
95a -8.3843 110a -0.3681 1.99
97a -7.5530 111a -0.1506 4.35
97a -7.5530 112a 0.0998 8.27
97a -7.5530 113a 0.2464 14.41
97a -7.5530 115a 0.5587 2.42
98a -7.4119 113a 0.2464 4.48

131 singlet∆E (eV): 7.11Osc. strength : 8.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4173 108a -0.5761 1.56
95a -8.3843 110a -0.3681 1.2
100a -6.9181 116a 0.6339 9.41
100a -6.9181 117a 0.6859 7.01
100a -6.9181 118a 0.7695 28.79
100a -6.9181 119a 0.9098 1.35
103a -6.5687 122a 1.0552 8.31
103a -6.5687 123a 1.2426 1.42
104a -6.1372 126a 1.5779 24.96

132 singlet∆E (eV): 7.12Osc. strength : 1.34E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9799 109a -0.4361 1.45
92a -8.9799 110a -0.3681 1.2
93a -8.5751 107a -0.7317 1.06
93a -8.5751 108a -0.5761 1.76
94a -8.4173 107a -0.7317 1.86
95a -8.3843 110a -0.3681 27.68
96a -8.3296 108a -0.5761 3.6
96a -8.3296 109a -0.4361 13.15
96a -8.3296 110a -0.3681 2.52
97a -7.5530 113a 0.2464 1.74

133 singlet∆E (eV): 7.13Osc. strength : 2.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9799 105a -1.1284 1.11
92a -8.9799 108a -0.5761 2.9
92a -8.9799 109a -0.4361 5.97
92a -8.9799 110a -0.3681 1.17
93a -8.5751 107a -0.7317 5.4
94a -8.4173 109a -0.4361 1.65
95a -8.3843 110a -0.3681 3.04
96a -8.3296 108a -0.5761 4.8
96a -8.3296 109a -0.4361 13.2
97a -7.5530 113a 0.2464 3.77

134 singlet∆E (eV): 7.15Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9799 105a -1.1284 7.3
92a -8.9799 106a -0.9129 2.13
92a -8.9799 108a -0.5761 16.09
92a -8.9799 109a -0.4361 31.88
92a -8.9799 110a -0.3681 7.47
94a -8.4173 109a -0.4361 1.79
96a -8.3296 108a -0.5761 4.33
96a -8.3296 109a -0.4361 11.22
100a -6.9181 118a 0.7695 1.25

135 singlet∆E (eV): 7.16Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9799 109a -0.4361 1.16
94a -8.4173 108a -0.5761 1.07
95a -8.3843 110a -0.3681 2.34
96a -8.3296 108a -0.5761 2.4
96a -8.3296 109a -0.4361 4.53
100a -6.9181 115a 0.5587 1.48
100a -6.9181 119a 0.9098 3.05
100a -6.9181 120a 0.9559 2.12
100a -6.9181 122a 1.0552 7.02
101a -6.7194 115a 0.5587 1.36

136 singlet∆E (eV): 7.16Osc. strength : 1.12E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9799 108a -0.5761 2.38
92a -8.9799 109a -0.4361 2.01
93a -8.5751 107a -0.7317 1.44
94a -8.4173 108a -0.5761 7.91
94a -8.4173 109a -0.4361 2.72
95a -8.3843 109a -0.4361 5.79
95a -8.3843 110a -0.3681 20.81
96a -8.3296 108a -0.5761 4.14
96a -8.3296 109a -0.4361 10.52
96a -8.3296 110a -0.3681 3.79

137 singlet∆E (eV): 7.17Osc. strength : 2.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4173 108a -0.5761 2.3
95a -8.3843 109a -0.4361 1.96
95a -8.3843 110a -0.3681 4.29
96a -8.3296 108a -0.5761 1.59
96a -8.3296 109a -0.4361 3.26
96a -8.3296 110a -0.3681 1.24
100a -6.9181 119a 0.9098 2.88
100a -6.9181 120a 0.9559 1.06
100a -6.9181 122a 1.0552 4.44
101a -6.7194 116a 0.6339 2.7

138 singlet∆E (eV): 7.18Osc. strength : 3.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4119 113a 0.2464 2.88
98a -7.4119 114a 0.3777 12.43
99a -7.1789 116a 0.6339 1.06
99a -7.1789 118a 0.7695 1.76
100a -6.9181 118a 0.7695 1.83
103a -6.5687 120a 0.9559 1.4
103a -6.5687 123a 1.2426 4.96
103a -6.5687 124a 1.2688 31.97
104a -6.1372 126a 1.5779 1.36
104a -6.1372 127a 1.7544 18.49

139 singlet∆E (eV): 7.20Osc. strength : 2.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.3296 110a -0.3681 7.81
98a -7.4119 114a 0.3777 1.46
100a -6.9181 116a 0.6339 2.09
100a -6.9181 117a 0.6859 1.42
100a -6.9181 118a 0.7695 2.28
100a -6.9181 119a 0.9098 5.35
100a -6.9181 120a 0.9559 3.79
100a -6.9181 122a 1.0552 9.63
101a -6.7194 115a 0.5587 2.68
101a -6.7194 118a 0.7695 1.75

140 singlet∆E (eV): 7.21Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 108a -0.5761 2.08
94a -8.4173 109a -0.4361 1.04
95a -8.3843 110a -0.3681 3.31
96a -8.3296 108a -0.5761 1.86
96a -8.3296 110a -0.3681 50.43
96a -8.3296 111a -0.1506 3.7
98a -7.4119 113a 0.2464 2.68
99a -7.1789 115a 0.5587 1.8
99a -7.1789 116a 0.6339 1.1
100a -6.9181 118a 0.7695 1.21

141 singlet∆E (eV): 7.21Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 108a -0.5761 10.45
94a -8.4173 109a -0.4361 2.43
96a -8.3296 109a -0.4361 1.5
96a -8.3296 110a -0.3681 8.27
96a -8.3296 111a -0.1506 1.42
98a -7.4119 113a 0.2464 8.42
98a -7.4119 119a 0.9098 1.3
99a -7.1789 115a 0.5587 3.08
99a -7.1789 116a 0.6339 3.7
99a -7.1789 117a 0.6859 2.74

142 singlet∆E (eV): 7.22Osc. strength : 4.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 108a -0.5761 50.39
93a -8.5751 109a -0.4361 3.95
94a -8.4173 107a -0.7317 1.15
94a -8.4173 108a -0.5761 2.8
94a -8.4173 109a -0.4361 1.53
95a -8.3843 109a -0.4361 1.58
95a -8.3843 110a -0.3681 3.26
96a -8.3296 110a -0.3681 5.64
99a -7.1789 116a 0.6339 1.31
99a -7.1789 117a 0.6859 1.69

143 singlet∆E (eV): 7.23Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 108a -0.5761 9.67
94a -8.4173 109a -0.4361 2.28
97a -7.5530 112a 0.0998 1.06
98a -7.4119 112a 0.0998 1.42
98a -7.4119 114a 0.3777 4.52
98a -7.4119 116a 0.6339 2.37
98a -7.4119 119a 0.9098 1.31
99a -7.1789 116a 0.6339 21.32
99a -7.1789 117a 0.6859 20.29
99a -7.1789 118a 0.7695 7.27

144 singlet∆E (eV): 7.25Osc. strength : 9.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4173 109a -0.4361 5.52
97a -7.5530 115a 0.5587 2.49
98a -7.4119 114a 0.3777 1.43
98a -7.4119 117a 0.6859 1.34
99a -7.1789 115a 0.5587 5.17
99a -7.1789 119a 0.9098 1.25
99a -7.1789 121a 1.0193 1.9
99a -7.1789 122a 1.0552 1.45
100a -6.9181 116a 0.6339 1.05
100a -6.9181 119a 0.9098 5.99

145 singlet∆E (eV): 7.25Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9799 105a -1.1284 3.14
92a -8.9799 110a -0.3681 6.72
93a -8.5751 108a -0.5761 1.96
94a -8.4173 108a -0.5761 2.45
94a -8.4173 109a -0.4361 57.02
95a -8.3843 109a -0.4361 1.73
99a -7.1789 116a 0.6339 2.77
103a -6.5687 123a 1.2426 1.49
103a -6.5687 125a 1.3697 1.39
104a -6.1372 127a 1.7544 1.57

146 singlet∆E (eV): 7.27Osc. strength : 3.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.8947 110a -0.3681 1.12
92a -8.9799 105a -1.1284 7.21
92a -8.9799 107a -0.7317 1.85
92a -8.9799 108a -0.5761 14.94
92a -8.9799 109a -0.4361 1.61
92a -8.9799 110a -0.3681 25.05
93a -8.5751 110a -0.3681 1.2
94a -8.4173 109a -0.4361 4.85
94a -8.4173 110a -0.3681 4.95
96a -8.3296 110a -0.3681 1.93

147 singlet∆E (eV): 7.27Osc. strength : 8.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9799 105a -1.1284 1.62
92a -8.9799 108a -0.5761 3.73
92a -8.9799 110a -0.3681 6.07
94a -8.4173 109a -0.4361 1.58
94a -8.4173 110a -0.3681 1.27
97a -7.5530 115a 0.5587 1.27
99a -7.1789 115a 0.5587 3.66
99a -7.1789 116a 0.6339 3.91
99a -7.1789 121a 1.0193 2.09
100a -6.9181 121a 1.0193 1.25

148 singlet∆E (eV): 7.28Osc. strength : 5.97E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9799 108a -0.5761 1.99
92a -8.9799 110a -0.3681 2.64
94a -8.4173 109a -0.4361 2.97
98a -7.4119 112a 0.0998 1.13
98a -7.4119 113a 0.2464 2.89
99a -7.1789 115a 0.5587 1.53
99a -7.1789 116a 0.6339 2.14
99a -7.1789 117a 0.6859 12.48
99a -7.1789 118a 0.7695 1.58
99a -7.1789 120a 0.9559 2.25

149 singlet∆E (eV): 7.29Osc. strength : 2.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5530 115a 0.5587 2.88
98a -7.4119 113a 0.2464 2.68
98a -7.4119 115a 0.5587 3.41
99a -7.1789 115a 0.5587 20.78
99a -7.1789 116a 0.6339 1.3
99a -7.1789 120a 0.9559 1.48
99a -7.1789 122a 1.0552 1.42
100a -6.9181 120a 0.9559 1.11
100a -6.9181 123a 1.2426 1.03
101a -6.7194 120a 0.9559 7.18

150 singlet∆E (eV): 7.29Osc. strength : 6.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4173 109a -0.4361 1.33
98a -7.4119 113a 0.2464 1.77
99a -7.1789 116a 0.6339 3.37
99a -7.1789 117a 0.6859 3.36
99a -7.1789 118a 0.7695 1.92
100a -6.9181 117a 0.6859 1.33
100a -6.9181 119a 0.9098 9.48
101a -6.7194 119a 0.9098 5.51
101a -6.7194 120a 0.9559 3.11
101a -6.7194 125a 1.3697 1.57

151 singlet∆E (eV): 7.31Osc. strength : 4.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9799 108a -0.5761 1.01
92a -8.9799 110a -0.3681 1.57
94a -8.4173 110a -0.3681 3.84
98a -7.4119 116a 0.6339 1.92
98a -7.4119 119a 0.9098 1.05
99a -7.1789 115a 0.5587 3.41
99a -7.1789 116a 0.6339 3.07
99a -7.1789 117a 0.6859 1.72
99a -7.1789 119a 0.9098 2.94
100a -6.9181 119a 0.9098 1.26

152 singlet∆E (eV): 7.31Osc. strength : 3.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4173 110a -0.3681 3.63
97a -7.5530 115a 0.5587 1.39
98a -7.4119 113a 0.2464 2.04
98a -7.4119 114a 0.3777 2.15
99a -7.1789 116a 0.6339 8.51
99a -7.1789 117a 0.6859 10.73
100a -6.9181 120a 0.9559 1.82
100a -6.9181 121a 1.0193 24.63
103a -6.5687 121a 1.0193 1.43
103a -6.5687 123a 1.2426 2.12

153 singlet∆E (eV): 7.33Osc. strength : 2.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9799 105a -1.1284 1.63
92a -8.9799 110a -0.3681 1.34
94a -8.4173 110a -0.3681 40.47
99a -7.1789 118a 0.7695 1.71
99a -7.1789 120a 0.9559 2.18
99a -7.1789 121a 1.0193 2.59
101a -6.7194 120a 0.9559 2.03
101a -6.7194 124a 1.2688 1.66
102a -6.7047 120a 0.9559 1.81
104a -6.1372 128a 1.8606 14.33

154 singlet∆E (eV): 7.33Osc. strength : 5.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4173 110a -0.3681 25.3
97a -7.5530 114a 0.3777 1.13
99a -7.1789 116a 0.6339 1.46
99a -7.1789 119a 0.9098 1.69
99a -7.1789 120a 0.9559 2.97
99a -7.1789 121a 1.0193 1.7
99a -7.1789 122a 1.0552 1.07
100a -6.9181 118a 0.7695 1.77
100a -6.9181 120a 0.9559 2.69
100a -6.9181 121a 1.0193 8.73

155 singlet∆E (eV): 7.35Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4173 110a -0.3681 1.12
94a -8.4173 111a -0.1506 1.59
95a -8.3843 111a -0.1506 2.05
97a -7.5530 113a 0.2464 1.49
97a -7.5530 114a 0.3777 34.41
98a -7.4119 114a 0.3777 5.22
98a -7.4119 118a 0.7695 1.75
99a -7.1789 114a 0.3777 1.86
99a -7.1789 118a 0.7695 14.63
99a -7.1789 120a 0.9559 3.05

156 singlet∆E (eV): 7.35Osc. strength : 2.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.3296 111a -0.1506 1.06
98a -7.4119 116a 0.6339 1.22
98a -7.4119 117a 0.6859 2.23
99a -7.1789 116a 0.6339 1.74
99a -7.1789 117a 0.6859 1.78
99a -7.1789 119a 0.9098 1.85
99a -7.1789 121a 1.0193 8.17
100a -6.9181 118a 0.7695 2.31
101a -6.7194 116a 0.6339 1.36
101a -6.7194 118a 0.7695 1.67

157 singlet∆E (eV): 7.36Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.3296 111a -0.1506 7.63
97a -7.5530 114a 0.3777 1.88
97a -7.5530 115a 0.5587 2.19
98a -7.4119 114a 0.3777 1.11
98a -7.4119 116a 0.6339 2.42
98a -7.4119 117a 0.6859 3.8
98a -7.4119 119a 0.9098 2.48
99a -7.1789 115a 0.5587 5.29
99a -7.1789 116a 0.6339 2.03
99a -7.1789 118a 0.7695 5.41

158 singlet∆E (eV): 7.36Osc. strength : 3.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 109a -0.4361 1.75
94a -8.4173 111a -0.1506 1.39
97a -7.5530 113a 0.2464 1.19
97a -7.5530 114a 0.3777 12.78
99a -7.1789 116a 0.6339 1.47
99a -7.1789 118a 0.7695 1.91
99a -7.1789 120a 0.9559 8.67
100a -6.9181 121a 1.0193 12.32
100a -6.9181 123a 1.2426 1.32
100a -6.9181 125a 1.3697 2.62

159 singlet∆E (eV): 7.37Osc. strength : 4.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 108a -0.5761 1.72
93a -8.5751 109a -0.4361 9.47
94a -8.4173 111a -0.1506 1.36
97a -7.5530 114a 0.3777 4.55
98a -7.4119 117a 0.6859 1.31
99a -7.1789 115a 0.5587 1.88
99a -7.1789 118a 0.7695 1.06
99a -7.1789 119a 0.9098 2.16
99a -7.1789 120a 0.9559 2.25
100a -6.9181 121a 1.0193 2.72

160 singlet∆E (eV): 7.38Osc. strength : 6.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 108a -0.5761 5.95
93a -8.5751 109a -0.4361 34.77
96a -8.3296 110a -0.3681 1.54
96a -8.3296 111a -0.1506 15.88
96a -8.3296 114a 0.3777 1.06
98a -7.4119 119a 0.9098 1.06
99a -7.1789 115a 0.5587 1.48
99a -7.1789 118a 0.7695 2.13
99a -7.1789 121a 1.0193 1.56
101a -6.7194 119a 0.9098 1.73

161 singlet∆E (eV): 7.38Osc. strength : 1.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.3296 111a -0.1506 1.24
97a -7.5530 112a 0.0998 1.05
97a -7.5530 114a 0.3777 9.41
97a -7.5530 116a 0.6339 1.7
97a -7.5530 117a 0.6859 1.29
98a -7.4119 114a 0.3777 1.73
99a -7.1789 115a 0.5587 2.1
99a -7.1789 117a 0.6859 8.34
99a -7.1789 118a 0.7695 12.1
99a -7.1789 120a 0.9559 1.1

162 singlet∆E (eV): 7.39Osc. strength : 8.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 108a -0.5761 2.33
93a -8.5751 109a -0.4361 12.44
94a -8.4173 110a -0.3681 1.33
97a -7.5530 114a 0.3777 3.21
98a -7.4119 114a 0.3777 1.11
98a -7.4119 117a 0.6859 5.58
99a -7.1789 118a 0.7695 4.05
99a -7.1789 119a 0.9098 4.03
99a -7.1789 121a 1.0193 8.4
100a -6.9181 118a 0.7695 1.4

163 singlet∆E (eV): 7.40Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9799 105a -1.1284 2.25
93a -8.5751 109a -0.4361 11.39
94a -8.4173 111a -0.1506 1.03
96a -8.3296 110a -0.3681 2.96
96a -8.3296 111a -0.1506 31.53
96a -8.3296 112a 0.0998 1.44
96a -8.3296 113a 0.2464 1.05
96a -8.3296 114a 0.3777 2.11
98a -7.4119 115a 0.5587 2.13
98a -7.4119 116a 0.6339 1.35

164 singlet∆E (eV): 7.41Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9799 105a -1.1284 5.49
92a -8.9799 110a -0.3681 1.18
93a -8.5751 109a -0.4361 3.83
94a -8.4173 111a -0.1506 2.77
95a -8.3843 111a -0.1506 1.85
96a -8.3296 111a -0.1506 5.28
98a -7.4119 118a 0.7695 1.09
99a -7.1789 118a 0.7695 2.16
99a -7.1789 121a 1.0193 6.62
101a -6.7194 122a 1.0552 1.2

165 singlet∆E (eV): 7.42Osc. strength : 4.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9799 105a -1.1284 1.72
93a -8.5751 109a -0.4361 2.72
93a -8.5751 112a 0.0998 2.02
94a -8.4173 110a -0.3681 1.01
94a -8.4173 111a -0.1506 8.44
95a -8.3843 111a -0.1506 3.68
96a -8.3296 111a -0.1506 1.64
97a -7.5530 114a 0.3777 7.39
98a -7.4119 116a 0.6339 3.56
98a -7.4119 117a 0.6859 1.22

166 singlet∆E (eV): 7.42Osc. strength : 5.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9799 105a -1.1284 6.87
92a -8.9799 110a -0.3681 1.17
93a -8.5751 110a -0.3681 1.92
93a -8.5751 112a 0.0998 4.06
94a -8.4173 111a -0.1506 24.4
97a -7.5530 114a 0.3777 1.45
98a -7.4119 116a 0.6339 3.19
98a -7.4119 122a 1.0552 1.02
99a -7.1789 114a 0.3777 1.46
99a -7.1789 115a 0.5587 3.3

167 singlet∆E (eV): 7.42Osc. strength : 9.12E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9799 105a -1.1284 35.96
92a -8.9799 106a -0.9129 1.82
92a -8.9799 107a -0.7317 1.02
92a -8.9799 109a -0.4361 1.41
92a -8.9799 110a -0.3681 8.24
96a -8.3296 111a -0.1506 1.4
98a -7.4119 115a 0.5587 2.65
98a -7.4119 116a 0.6339 2.42
99a -7.1789 115a 0.5587 2.68
99a -7.1789 121a 1.0193 1.62

168 singlet∆E (eV): 7.43Osc. strength : 6.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9799 105a -1.1284 17.98
92a -8.9799 106a -0.9129 1.06
92a -8.9799 110a -0.3681 4.21
93a -8.5751 109a -0.4361 1.23
93a -8.5751 110a -0.3681 1.04
93a -8.5751 112a 0.0998 1.43
94a -8.4173 111a -0.1506 12.66
98a -7.4119 115a 0.5587 3.43
98a -7.4119 119a 0.9098 2.02
99a -7.1789 115a 0.5587 1.42

169 singlet∆E (eV): 7.43Osc. strength : 2.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4173 111a -0.1506 1.52
98a -7.4119 117a 0.6859 7.79
98a -7.4119 120a 0.9559 1.66
98a -7.4119 121a 1.0193 2.49
99a -7.1789 115a 0.5587 2.36
99a -7.1789 118a 0.7695 2.32
99a -7.1789 120a 0.9559 9.22
99a -7.1789 121a 1.0193 4.22
99a -7.1789 122a 1.0552 1.07
100a -6.9181 118a 0.7695 2.91

170 singlet∆E (eV): 7.44Osc. strength : 9.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 110a -0.3681 1.97
93a -8.5751 111a -0.1506 1.51
94a -8.4173 111a -0.1506 7.14
94a -8.4173 112a 0.0998 1.62
97a -7.5530 116a 0.6339 3.41
97a -7.5530 117a 0.6859 2.17
98a -7.4119 115a 0.5587 12.78
98a -7.4119 116a 0.6339 4.43
98a -7.4119 119a 0.9098 1.01
98a -7.4119 122a 1.0552 1.82

171 singlet∆E (eV): 7.45Osc. strength : 7.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4173 111a -0.1506 1.14
95a -8.3843 111a -0.1506 29.99
98a -7.4119 115a 0.5587 5.25
98a -7.4119 116a 0.6339 2.85
98a -7.4119 117a 0.6859 2.83
98a -7.4119 118a 0.7695 13.9
98a -7.4119 122a 1.0552 1.06
99a -7.1789 119a 0.9098 1.89
99a -7.1789 121a 1.0193 1.09
99a -7.1789 122a 1.0552 1.03

172 singlet∆E (eV): 7.45Osc. strength : 7.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 111a -0.1506 2.48
95a -8.3843 111a -0.1506 10.29
97a -7.5530 112a 0.0998 1
97a -7.5530 116a 0.6339 5.26
97a -7.5530 117a 0.6859 2.45
98a -7.4119 115a 0.5587 2.24
98a -7.4119 117a 0.6859 17.34
98a -7.4119 118a 0.7695 1.82
98a -7.4119 121a 1.0193 1.89
99a -7.1789 121a 1.0193 3.53

173 singlet∆E (eV): 7.46Osc. strength : 2.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 110a -0.3681 2.34
93a -8.5751 111a -0.1506 2.06
94a -8.4173 111a -0.1506 4.67
94a -8.4173 112a 0.0998 2.3
95a -8.3843 111a -0.1506 26.23
97a -7.5530 114a 0.3777 1.5
97a -7.5530 116a 0.6339 2.2
98a -7.4119 115a 0.5587 4.47
98a -7.4119 116a 0.6339 1.07
98a -7.4119 118a 0.7695 5.62

174 singlet∆E (eV): 7.48Osc. strength : 1.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 109a -0.4361 2.11
93a -8.5751 110a -0.3681 35.15
93a -8.5751 111a -0.1506 2.22
94a -8.4173 111a -0.1506 1.32
94a -8.4173 112a 0.0998 1.11
98a -7.4119 115a 0.5587 2.39
98a -7.4119 116a 0.6339 5.5
98a -7.4119 117a 0.6859 1.36
98a -7.4119 119a 0.9098 2.11
98a -7.4119 121a 1.0193 1.22

175 singlet∆E (eV): 7.48Osc. strength : 3.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4119 115a 0.5587 2.62
98a -7.4119 118a 0.7695 1.03
99a -7.1789 120a 0.9559 1.13
99a -7.1789 121a 1.0193 1.87
100a -6.9181 122a 1.0552 1.97
100a -6.9181 125a 1.3697 1.22
101a -6.7194 120a 0.9559 1.07
101a -6.7194 122a 1.0552 5.12
101a -6.7194 123a 1.2426 5.37
101a -6.7194 124a 1.2688 14.43

176 singlet∆E (eV): 7.49Osc. strength : 2.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 110a -0.3681 35.66
95a -8.3843 111a -0.1506 1.12
97a -7.5530 116a 0.6339 1.37
98a -7.4119 115a 0.5587 2.76
98a -7.4119 116a 0.6339 1.26
98a -7.4119 117a 0.6859 4.5
98a -7.4119 119a 0.9098 1.29
98a -7.4119 121a 1.0193 3.18
99a -7.1789 119a 0.9098 1.11
99a -7.1789 122a 1.0552 1.46

177 singlet∆E (eV): 7.50Osc. strength : 6.13E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.4173 111a -0.1506 3.01
97a -7.5530 116a 0.6339 1.45
98a -7.4119 116a 0.6339 15.44
98a -7.4119 118a 0.7695 2.45
99a -7.1789 121a 1.0193 1.67
100a -6.9181 120a 0.9559 2.4
100a -6.9181 122a 1.0552 2.12
100a -6.9181 123a 1.2426 21.49
102a -6.7047 123a 1.2426 1.25
102a -6.7047 124a 1.2688 1.3

178 singlet∆E (eV): 7.51Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 110a -0.3681 3.82
93a -8.5751 111a -0.1506 1.23
97a -7.5530 112a 0.0998 1.93
97a -7.5530 115a 0.5587 1.96
97a -7.5530 116a 0.6339 16.15
97a -7.5530 117a 0.6859 4.82
97a -7.5530 118a 0.7695 3.02
98a -7.4119 115a 0.5587 6.05
98a -7.4119 117a 0.6859 5.4
98a -7.4119 118a 0.7695 2.01

179 singlet∆E (eV): 7.53Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 110a -0.3681 1.28
93a -8.5751 111a -0.1506 9.63
94a -8.4173 112a 0.0998 3.64
97a -7.5530 116a 0.6339 2.12
98a -7.4119 115a 0.5587 3.45
98a -7.4119 116a 0.6339 1.37
98a -7.4119 121a 1.0193 1.06
99a -7.1789 119a 0.9098 5.08
99a -7.1789 120a 0.9559 3.42
100a -6.9181 122a 1.0552 1.78

180 singlet∆E (eV): 7.53Osc. strength : 4.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 110a -0.3681 7.09
93a -8.5751 111a -0.1506 34.99
94a -8.4173 112a 0.0998 12.24
95a -8.3843 112a 0.0998 1.48
97a -7.5530 112a 0.0998 2.1
97a -7.5530 116a 0.6339 7.56
97a -7.5530 117a 0.6859 3.7
98a -7.4119 114a 0.3777 1.27
98a -7.4119 115a 0.5587 1.05
98a -7.4119 116a 0.6339 1.27

181 singlet∆E (eV): 7.54Osc. strength : 6.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.5751 111a -0.1506 1.27
97a -7.5530 115a 0.5587 3.14
97a -7.5530 117a 0.6859 2.36
98a -7.4119 115a 0.5587 8.81
98a -7.4119 116a 0.6339 4.91
98a -7.4119 118a 0.7695 1.45
98a -7.4119 121a 1.0193 1.13
99a -7.1789 117a 0.6859 1.08
99a -7.1789 118a 0.7695 4.56
99a -7.1789 120a 0.9559 11.99

182 singlet∆E (eV): 7.55Osc. strength : 6.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5530 116a 0.6339 2.94
97a -7.5530 117a 0.6859 1.14
98a -7.4119 115a 0.5587 2.09
99a -7.1789 118a 0.7695 1.03
99a -7.1789 119a 0.9098 1.12
100a -6.9181 120a 0.9559 1.19
100a -6.9181 123a 1.2426 2.21
100a -6.9181 124a 1.2688 13.67
100a -6.9181 125a 1.3697 11.58
100a -6.9181 126a 1.5779 1.71

183 singlet∆E (eV): 7.56Osc. strength : 4.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5530 117a 0.6859 1.12
99a -7.1789 120a 0.9559 1.02
100a -6.9181 124a 1.2688 3.45
101a -6.7194 123a 1.2426 19.55
101a -6.7194 124a 1.2688 2.39
101a -6.7194 125a 1.3697 5.2
101a -6.7194 126a 1.5779 4.21
102a -6.7047 122a 1.0552 2.78
102a -6.7047 123a 1.2426 19.43
102a -6.7047 124a 1.2688 1.95

184 singlet∆E (eV): 7.58Osc. strength : 6.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5530 115a 0.5587 1.29
97a -7.5530 116a 0.6339 1.21
97a -7.5530 117a 0.6859 8.03
98a -7.4119 115a 0.5587 2.23
98a -7.4119 116a 0.6339 15.16
98a -7.4119 117a 0.6859 12.32
98a -7.4119 118a 0.7695 9.01
98a -7.4119 123a 1.2426 1.14
99a -7.1789 115a 0.5587 2.18
99a -7.1789 119a 0.9098 1.24

185 singlet∆E (eV): 7.60Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5530 115a 0.5587 1.08
97a -7.5530 116a 0.6339 2.8
97a -7.5530 117a 0.6859 14.37
97a -7.5530 118a 0.7695 2.81
97a -7.5530 119a 0.9098 1.31
97a -7.5530 120a 0.9559 4.58
98a -7.4119 116a 0.6339 2.73
98a -7.4119 118a 0.7695 4.15
100a -6.9181 124a 1.2688 3.89
101a -6.7194 123a 1.2426 1.92

186 singlet∆E (eV): 7.60Osc. strength : 2.70E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4119 118a 0.7695 1.5
99a -7.1789 122a 1.0552 1.16
100a -6.9181 120a 0.9559 1.86
100a -6.9181 122a 1.0552 2.19
100a -6.9181 123a 1.2426 2.1
100a -6.9181 124a 1.2688 6.08
100a -6.9181 125a 1.3697 2.38
100a -6.9181 126a 1.5779 1.56
101a -6.7194 122a 1.0552 1.99
101a -6.7194 123a 1.2426 7.54

187 singlet∆E (eV): 7.61Osc. strength : 2.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5530 116a 0.6339 3.38
97a -7.5530 117a 0.6859 4.84
97a -7.5530 118a 0.7695 2.92
97a -7.5530 120a 0.9559 2.43
98a -7.4119 117a 0.6859 1.6
98a -7.4119 118a 0.7695 1.67
98a -7.4119 119a 0.9098 1.08
98a -7.4119 121a 1.0193 1.88
99a -7.1789 121a 1.0193 1.27
99a -7.1789 122a 1.0552 1.05

188 singlet∆E (eV): 7.61Osc. strength : 4.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9799 106a -0.9129 57.12
92a -8.9799 107a -0.7317 1.67
92a -8.9799 109a -0.4361 1.72
92a -8.9799 110a -0.3681 3.42
97a -7.5530 116a 0.6339 1.23
97a -7.5530 117a 0.6859 1.88
97a -7.5530 118a 0.7695 1.88
97a -7.5530 120a 0.9559 1.47
100a -6.9181 123a 1.2426 1.62
100a -6.9181 125a 1.3697 3.76

189 singlet∆E (eV): 7.61Osc. strength : 2.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9799 106a -0.9129 26.62
92a -8.9799 110a -0.3681 2.03
97a -7.5530 116a 0.6339 3.58
97a -7.5530 117a 0.6859 6.15
97a -7.5530 118a 0.7695 3.78
97a -7.5530 120a 0.9559 3.12
98a -7.4119 117a 0.6859 1.29
98a -7.4119 118a 0.7695 4.46
100a -6.9181 123a 1.2426 2.9
100a -6.9181 125a 1.3697 7.7

190 singlet∆E (eV): 7.62Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9799 106a -0.9129 2.14
97a -7.5530 115a 0.5587 1.81
97a -7.5530 117a 0.6859 4.85
98a -7.4119 116a 0.6339 2.48
98a -7.4119 117a 0.6859 1.12
98a -7.4119 118a 0.7695 12.41
98a -7.4119 119a 0.9098 1.31
98a -7.4119 121a 1.0193 5.09
99a -7.1789 119a 0.9098 6.66
99a -7.1789 120a 0.9559 4.33

191 singlet∆E (eV): 7.64Osc. strength : 6.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4119 118a 0.7695 1.39
98a -7.4119 119a 0.9098 1.39
99a -7.1789 119a 0.9098 1.37
99a -7.1789 121a 1.0193 2.8
99a -7.1789 122a 1.0552 5.34
100a -6.9181 120a 0.9559 1.26
100a -6.9181 123a 1.2426 2.85
100a -6.9181 124a 1.2688 22
100a -6.9181 125a 1.3697 11.01
100a -6.9181 126a 1.5779 1.59

192 singlet∆E (eV): 7.65Osc. strength : 6.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5530 117a 0.6859 2.48
98a -7.4119 115a 0.5587 1.9
98a -7.4119 119a 0.9098 3.79
98a -7.4119 120a 0.9559 2.42
98a -7.4119 121a 1.0193 17.21
98a -7.4119 122a 1.0552 2.59
99a -7.1789 120a 0.9559 2.91
99a -7.1789 122a 1.0552 11.24
99a -7.1789 125a 1.3697 1.37
99a -7.1789 126a 1.5779 1.16

193 singlet∆E (eV): 7.67Osc. strength : 9.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4119 118a 0.7695 1.03
98a -7.4119 120a 0.9559 5.22
98a -7.4119 121a 1.0193 24.2
99a -7.1789 119a 0.9098 3.47
99a -7.1789 122a 1.0552 2.19
99a -7.1789 126a 1.5779 1.05
102a -6.7047 126a 1.5779 1.06
103a -6.5687 127a 1.7544 7.51
104a -6.1372 130a 1.9890 1.47
104a -6.1372 133a 2.2236 28.16

194 singlet∆E (eV): 7.68Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4375 105a -1.1284 87.68
104a -6.1372 133a 2.2236 1.78

195 singlet∆E (eV): 7.71Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4375 105a -1.1284 4.11
92a -8.9799 107a -0.7317 2.73
97a -7.5530 118a 0.7695 1.95
97a -7.5530 122a 1.0552 1.07
98a -7.4119 119a 0.9098 2.05
98a -7.4119 120a 0.9559 1.4
98a -7.4119 122a 1.0552 1.03
100a -6.9181 126a 1.5779 1.08
100a -6.9181 127a 1.7544 1.19
101a -6.7194 125a 1.3697 4.94

196 singlet∆E (eV): 7.72Osc. strength : 4.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.8947 107a -0.7317 1.38
92a -8.9799 106a -0.9129 4.23
92a -8.9799 107a -0.7317 85.77
92a -8.9799 108a -0.5761 1.23
92a -8.9799 110a -0.3681 2.22

197 singlet∆E (eV): 7.72Osc. strength : 6.06E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.4119 118a 0.7695 1.63
100a -6.9181 125a 1.3697 3.58
100a -6.9181 126a 1.5779 1.08
101a -6.7194 121a 1.0193 1.65
101a -6.7194 125a 1.3697 7.63
101a -6.7194 126a 1.5779 8.96
101a -6.7194 128a 1.8606 3.32
101a -6.7194 129a 1.9167 3.87
101a -6.7194 130a 1.9890 1.21
102a -6.7047 125a 1.3697 4.39

198 singlet∆E (eV): 7.73Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5530 115a 0.5587 2.35
97a -7.5530 116a 0.6339 7.7
97a -7.5530 117a 0.6859 7.35
97a -7.5530 118a 0.7695 14.27
97a -7.5530 120a 0.9559 2.2
97a -7.5530 122a 1.0552 3.36
98a -7.4119 120a 0.9559 2.72
98a -7.4119 121a 1.0193 1.13
98a -7.4119 122a 1.0552 3.44
101a -6.7194 125a 1.3697 1.86

199 singlet∆E (eV): 7.74Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5530 116a 0.6339 10.29
97a -7.5530 117a 0.6859 3.49
97a -7.5530 118a 0.7695 20.57
97a -7.5530 120a 0.9559 2.35
98a -7.4119 118a 0.7695 1.29
98a -7.4119 119a 0.9098 1.49
99a -7.1789 119a 0.9098 1.1
99a -7.1789 121a 1.0193 1.18
99a -7.1789 122a 1.0552 2.12
100a -6.9181 124a 1.2688 1.57

200 singlet∆E (eV): 7.76Osc. strength : 1.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.5530 118a 0.7695 1.26
98a -7.4119 115a 0.5587 2.24
98a -7.4119 117a 0.6859 2.2
98a -7.4119 119a 0.9098 21.6
98a -7.4119 120a 0.9559 8.3
98a -7.4119 122a 1.0552 4.68
99a -7.1789 117a 0.6859 1.02
99a -7.1789 119a 0.9098 3.66
99a -7.1789 122a 1.0552 8.52
99a -7.1789 123a 1.2426 3.71

Final results

Total Energy -2313.69289267 Eh
Final Single Point Energy -2313.60122441
CPCM Dielectric -0.07046484 Eh
Nuclear Repulsion 2781.78555551 Eh

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