GENERAL INFO

Title: /Principal_dataset/3h 3h-f-cation_water__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328739
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H14Cl2N6O2S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
S1 C22 1.646260
S2 C20 1.647803
Cl3 C11 1.726235
N4 C23 1.441955
N4 H41 1.028103
N4 H27 1.024658
N4 H28 1.059159
N5 C17 1.437936
N5 H40 1.026883
N5 H30 1.024947
N5 H29 1.068241
O6 C26 1.231688
O7 C16 1.230741
C8 C15 1.510307
C8 H31 1.091474
C8 C12 1.514212
C8 C25 1.505065
C9 C10 1.383589
C9 H32 1.082242
C9 C11 1.382586
C10 H33 1.080935
C10 C12 1.389621
C11 C13 1.382906
C12 C14 1.397458
C13 H34 1.081748
C13 C14 1.383540
C14 Cl35 1.730489
C15 C16 1.447618
C15 C17 1.347003
C16 N18 1.369878
C17 N19 1.353239
N18 H39 1.014399
N18 C20 1.358886
N19 H38 1.015315
N19 C20 1.360959
N21 C23 1.349305
N21 H37 1.015256
N21 C22 1.363263
C22 N24 1.358453
C23 C25 1.350765
N24 C26 1.371172
N24 H36 1.014919
C25 C26 1.443878

Solvation input

CPCM Dielectric -0.39013348Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2773.97681862 Eh
Nuclear Repulsion 3246.94229534 Eh
Electronic Energy -6020.91911395 Eh
One Electron Energy -10213.14068339 Eh
Two Electron Energy 4192.22156944 Eh
Potential Energy -5539.41304286 Eh
Kinetic Energy 2765.43622425 Eh
Virial Ratio 2.00308834

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 2.73036 -1.86543 0.86493
y -2.99804 1.06938 -1.92867
z -12.91590 11.39361 -1.52229
μ [Debye] 6.62099

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 -101.943215 0.00 0 0.0000
1 singlet -101.807792 3.68 29722 336.457 2.49E-04 -2.56E-02 2.78E-03 4.57E-02 5.25E-02
2 singlet -101.806721 3.71 29957 333.818 1.10E-04 -3.17E-02 9.15E-03 -1.11E-02 3.49E-02
3 singlet -101.797025 3.98 32085 311.677 2.93E-01 1.42 -8.68E-01 -4.71E-01 1.73
4 singlet -101.790608 4.15 33493 298.571 3.54E-02 -1.60E-01 2.53E-02 -5.67E-01 5.90E-01
5 singlet -101.789400 4.19 33758 296.227 1.75E-03 9.08E-02 -3.81E-02 8.60E-02 1.30E-01
6 singlet -101.788017 4.22 34062 293.586 4.69E-04 -1.17E-02 4.09E-02 -5.21E-02 6.73E-02
7 singlet -101.785907 4.28 34525 289.648 5.73E-03 -9.76E-03 1.47E-01 1.81E-01 2.33E-01
8 singlet -101.782461 4.37 35281 283.439 5.79E-03 2.25E-01 1.43E-02 5.39E-02 2.32E-01
9 singlet -101.778141 4.49 36229 276.022 8.87E-04 7.92E-02 1.96E-02 -3.73E-02 8.98E-02
10 singlet -101.777143 4.52 36448 274.363 7.87E-02 -7.56E-01 4.57E-02 3.70E-01 8.43E-01
11 singlet -101.774214 4.60 37091 269.609 7.22E-03 -2.45E-01 6.07E-02 8.92E-03 2.53E-01
12 singlet -101.771656 4.67 37653 265.589 4.97E-02 6.51E-01 -1.00E-01 -6.57E-03 6.59E-01
13 singlet -101.771331 4.68 37724 265.086 3.31E-02 -4.98E-01 1.39E-01 1.47E-01 5.37E-01
14 singlet -101.767511 4.78 38562 259.323 3.58E-01 1.64 -3.12E-01 -5.05E-01 1.75
15 singlet -101.762870 4.91 39581 252.650 3.28E-01 -1.32 3.21E-01 -9.30E-01 1.65
16 singlet -101.759210 5.01 40384 247.624 6.55E-02 -1.46E-01 8.85E-02 7.10E-01 7.31E-01
17 singlet -101.758877 5.02 40457 247.177 6.88E-04 6.18E-02 1.02E-02 4.09E-02 7.48E-02
18 singlet -101.757980 5.04 40654 245.979 2.15E-01 -5.68E-02 -3.88E-03 -1.32 1.32
19 singlet -101.756083 5.09 41070 243.486 2.07E-01 7.07E-01 -1.83E-01 -1.06 1.28
20 singlet -101.755408 5.11 41219 242.611 7.57E-03 -1.23E-01 1.75E-02 -2.11E-01 2.45E-01
21 singlet -101.754335 5.14 41454 241.232 1.18E-01 8.84E-01 -3.14E-01 2.50E-01 9.71E-01
22 singlet -101.753390 5.17 41662 240.032 1.34E-01 3.41E-01 -9.44E-02 -9.67E-01 1.03
23 singlet -101.749212 5.28 42579 234.862 3.91E-02 -4.59E-01 2.95E-01 -7.25E-02 5.50E-01
24 singlet -101.745358 5.38 43424 230.288 3.66E-03 5.31E-02 -1.39E-01 7.42E-02 1.66E-01
25 singlet -101.743641 5.43 43801 228.307 1.11E-02 1.70E-01 1.13E-01 -2.04E-01 2.89E-01
26 singlet -101.742975 5.45 43947 227.547 7.60E-03 -1.94E-01 1.25E-01 -5.74E-02 2.38E-01
27 singlet -101.741117 5.50 44355 225.455 5.49E-03 -1.74E-01 9.50E-02 -3.70E-02 2.02E-01
28 singlet -101.739875 5.53 44628 224.078 3.00E-02 5.24E-02 -2.95E-01 -3.63E-01 4.70E-01
29 singlet -101.738836 5.56 44856 222.939 3.47E-03 3.62E-02 1.41E-01 6.35E-02 1.59E-01
30 singlet -101.738078 5.58 45022 222.116 5.01E-03 3.18E-02 -1.57E-01 1.04E-01 1.91E-01
31 singlet -101.738007 5.58 45038 222.038 5.36E-04 -3.18E-02 1.34E-02 -5.22E-02 6.26E-02
32 singlet -101.737422 5.60 45166 221.407 5.86E-03 -1.59E-02 5.78E-02 1.97E-01 2.06E-01
33 singlet -101.735724 5.65 45539 219.595 6.91E-04 -1.70E-02 -3.52E-02 -5.88E-02 7.07E-02
34 singlet -101.735301 5.66 45632 219.149 1.70E-02 -2.31E-01 6.39E-02 2.56E-01 3.51E-01
35 singlet -101.733782 5.70 45965 217.559 1.66E-03 -8.92E-02 5.43E-02 -3.17E-02 1.09E-01
36 singlet -101.732009 5.75 46354 215.733 1.29E-03 -6.23E-02 -6.79E-02 2.56E-02 9.57E-02
37 singlet -101.730965 5.78 46583 214.671 1.52E-02 -9.29E-02 1.19E-01 2.91E-01 3.28E-01
38 singlet -101.729339 5.82 46940 213.039 2.85E-02 -7.52E-02 2.10E-01 -3.87E-01 4.47E-01
39 singlet -101.728167 5.85 47197 211.879 2.74E-02 -2.18E-01 -3.97E-02 3.76E-01 4.37E-01
40 singlet -101.727165 5.88 47417 210.895 3.83E-02 2.80E-01 -7.61E-02 -4.26E-01 5.16E-01
41 singlet -101.726034 5.91 47665 209.798 7.95E-03 2.96E-02 2.18E-01 7.92E-02 2.34E-01
42 singlet -101.725313 5.93 47824 209.103 3.99E-02 -2.68E-01 -4.25E-01 -1.48E-01 5.24E-01
43 singlet -101.724182 5.96 48072 208.023 5.65E-02 2.07E-01 5.71E-01 -1.33E-01 6.22E-01
44 singlet -101.722199 6.01 48507 206.157 3.59E-02 -2.71E-01 1.15E-01 -3.95E-01 4.93E-01
45 singlet -101.720398 6.06 48903 204.490 1.35E-02 2.50E-01 -1.64E-01 -3.86E-02 3.01E-01
46 singlet -101.716789 6.16 49695 201.231 3.85E-02 -3.14E-01 2.44E-01 3.10E-01 5.05E-01
47 singlet -101.715715 6.19 49930 200.282 2.04E-03 -7.39E-02 -6.54E-02 -6.09E-02 1.16E-01
48 singlet -101.714361 6.23 50227 199.096 6.05E-02 -3.48E-01 5.04E-01 1.47E-01 6.30E-01
49 singlet -101.713688 6.25 50375 198.513 3.20E-02 4.01E-01 -1.65E-01 1.45E-01 4.57E-01
50 singlet -101.713066 6.26 50512 197.976 6.94E-02 1.84E-02 6.68E-01 -7.04E-02 6.72E-01
51 singlet -101.711889 6.29 50770 196.969 4.70E-02 -4.15E-01 3.52E-01 9.16E-02 5.52E-01
52 singlet -101.709054 6.37 51392 194.584 2.98E-01 8.26E-01 -9.98E-01 -4.83E-01 1.38
53 singlet -101.709013 6.37 51401 194.550 1.82E-02 -1.15E-01 1.67E-01 2.74E-01 3.41E-01
54 singlet -101.708348 6.39 51547 194.000 5.71E-03 1.64E-01 -9.63E-02 -1.49E-02 1.90E-01
55 singlet -101.708028 6.40 51617 193.735 6.20E-02 -2.49E-01 -4.53E-01 -3.57E-01 6.29E-01
56 singlet -101.706815 6.43 51884 192.741 3.84E-02 -2.37E-01 -4.10E-01 -1.36E-01 4.93E-01
57 singlet -101.706497 6.44 51953 192.482 2.70E-02 -3.25E-01 2.30E-01 1.12E-01 4.13E-01
58 singlet -101.705800 6.46 52106 191.918 1.43E-01 -5.53E-01 -6.50E-01 -4.17E-01 9.50E-01
59 singlet -101.705508 6.47 52170 191.681 4.18E-02 -2.75E-01 -1.56E-01 -4.05E-01 5.14E-01
60 singlet -101.705165 6.48 52246 191.405 2.49E-01 2.99E-01 8.41E-01 8.78E-01 1.25
61 singlet -101.705065 6.48 52268 191.325 1.19E-01 6.10E-01 4.05E-02 6.17E-01 8.69E-01
62 singlet -101.704267 6.50 52443 190.686 4.88E-02 -3.32E-01 -1.29E-01 4.23E-01 5.53E-01
63 singlet -101.703780 6.52 52550 190.298 1.76E-01 -3.49E-01 -1.41E-01 9.80E-01 1.05
64 singlet -101.702852 6.54 52753 189.563 4.49E-01 -1.17 -8.84E-01 -7.99E-01 1.67
65 singlet -101.701930 6.57 52956 188.839 6.13E-02 1.20E-01 1.31E-01 5.90E-01 6.17E-01
66 singlet -101.701643 6.57 53019 188.614 1.17E-02 2.05E-01 -8.20E-02 1.54E-01 2.70E-01
67 singlet -101.700804 6.60 53203 187.962 1.54E-02 -1.05E-01 2.81E-01 7.17E-02 3.09E-01
68 singlet -101.699871 6.62 53408 187.241 6.18E-03 1.17E-01 -2.07E-02 -1.54E-01 1.95E-01
69 singlet -101.699691 6.63 53447 187.103 4.31E-02 -1.42E-01 -2.92E-01 -3.99E-01 5.15E-01
70 singlet -101.699565 6.63 53475 187.006 1.78E-02 2.31E-01 -1.23E-01 2.03E-01 3.31E-01
71 singlet -101.699195 6.64 53556 186.723 2.14E-02 1.94E-02 3.53E-01 8.33E-02 3.63E-01
72 singlet -101.698117 6.67 53793 185.901 8.51E-03 -1.79E-01 1.11E-01 8.60E-02 2.28E-01
73 singlet -101.697702 6.68 53884 185.587 1.75E-02 -2.46E-01 2.07E-01 -5.88E-02 3.27E-01
74 singlet -101.697128 6.70 54010 185.154 1.04E-03 -6.90E-02 3.71E-02 1.39E-02 7.96E-02
75 singlet -101.696623 6.71 54120 184.775 7.65E-03 -1.15E-02 -2.15E-01 -7.15E-03 2.15E-01
76 singlet -101.696438 6.72 54161 184.636 7.39E-03 7.66E-02 -7.77E-02 -1.81E-01 2.11E-01
77 singlet -101.696161 6.72 54222 184.429 8.03E-03 5.59E-02 9.26E-02 -1.92E-01 2.20E-01
78 singlet -101.695461 6.74 54375 183.908 7.40E-02 3.33E-01 4.22E-01 3.98E-01 6.69E-01
79 singlet -101.694640 6.76 54556 183.301 2.28E-02 8.51E-02 3.58E-02 -3.59E-01 3.71E-01
80 singlet -101.693759 6.79 54749 182.654 3.42E-03 1.34E-01 4.54E-02 -2.01E-02 1.43E-01
81 singlet -101.692692 6.82 54983 181.875 1.87E-02 -2.95E-01 2.71E-02 -1.53E-01 3.34E-01
82 singlet -101.692037 6.83 55127 181.401 2.31E-02 9.35E-02 3.21E-01 1.61E-01 3.71E-01
83 singlet -101.691855 6.84 55167 181.270 2.15E-03 -3.36E-02 5.37E-02 -9.40E-02 1.13E-01
84 singlet -101.691446 6.85 55257 180.975 2.24E-02 3.59E-01 5.90E-02 -2.00E-02 3.65E-01
85 singlet -101.691057 6.86 55342 180.696 3.64E-03 -9.10E-03 -7.53E-02 -1.26E-01 1.47E-01
86 singlet -101.690176 6.89 55535 180.067 1.18E-02 9.96E-02 -7.53E-02 2.33E-01 2.64E-01
87 singlet -101.689674 6.90 55646 179.710 1.44E-02 -1.12E-01 6.62E-03 -2.70E-01 2.92E-01
88 singlet -101.689606 6.90 55661 179.662 1.57E-02 8.10E-02 -1.71E-01 2.38E-01 3.04E-01
89 singlet -101.689424 6.91 55700 179.534 7.20E-03 -1.68E-01 3.71E-02 -1.12E-01 2.06E-01
90 singlet -101.689152 6.91 55760 179.342 2.57E-04 2.82E-02 -2.67E-02 2.08E-03 3.89E-02
91 singlet -101.688191 6.94 55971 178.666 1.83E-03 1.18E-02 1.01E-01 1.81E-02 1.03E-01
92 singlet -101.687810 6.95 56055 178.399 1.94E-03 9.02E-03 -1.03E-01 2.40E-02 1.06E-01
93 singlet -101.687469 6.96 56130 178.161 4.33E-03 -1.16E-01 1.08E-01 1.03E-02 1.59E-01
94 singlet -101.687248 6.97 56178 178.008 1.06E-02 1.62E-01 -1.80E-01 5.55E-02 2.49E-01
95 singlet -101.686055 7.00 56440 177.182 4.92E-03 -2.80E-02 1.42E-01 -8.67E-02 1.69E-01
96 singlet -101.685991 7.00 56454 177.137 1.44E-02 3.03E-02 -2.88E-01 -2.27E-02 2.90E-01
97 singlet -101.685832 7.00 56489 177.028 8.95E-03 1.96E-01 -1.15E-01 -2.04E-02 2.28E-01
98 singlet -101.685526 7.01 56556 176.818 4.16E-03 -1.93E-02 -4.80E-02 1.46E-01 1.55E-01
99 singlet -101.684102 7.05 56869 175.846 8.61E-03 3.66E-02 6.43E-02 -2.10E-01 2.23E-01
100 singlet -101.683393 7.07 57024 175.366 3.30E-03 -6.89E-03 -4.25E-03 1.37E-01 1.38E-01
101 singlet -101.683126 7.08 57083 175.186 1.31E-03 -6.51E-02 -4.93E-02 -2.96E-02 8.70E-02
102 singlet -101.682256 7.10 57274 174.602 5.24E-03 -1.46E-01 8.41E-02 -3.96E-02 1.73E-01
103 singlet -101.681962 7.11 57338 174.405 9.37E-03 -1.19E-02 2.31E-01 1.37E-02 2.32E-01
104 singlet -101.681679 7.12 57400 174.217 4.37E-03 -9.70E-02 -1.53E-02 1.24E-01 1.58E-01
105 singlet -101.681247 7.13 57495 173.930 4.58E-03 -2.85E-02 1.50E-01 -5.41E-02 1.62E-01
106 singlet -101.680238 7.16 57717 173.262 1.59E-03 -2.51E-03 2.14E-02 9.29E-02 9.53E-02
107 singlet -101.679785 7.17 57816 172.965 6.95E-03 -1.52E-01 1.26E-01 -1.46E-02 1.98E-01
108 singlet -101.679323 7.18 57917 172.661 1.08E-03 -4.19E-03 -2.53E-02 7.41E-02 7.84E-02
109 singlet -101.678631 7.20 58069 172.210 2.63E-03 -1.22E-01 -5.10E-03 -1.36E-03 1.22E-01
110 singlet -101.678295 7.21 58143 171.991 7.91E-03 1.13E-01 1.40E-01 1.10E-01 2.11E-01
111 singlet -101.677728 7.22 58267 171.624 9.82E-03 6.86E-02 -6.36E-02 -2.16E-01 2.35E-01
112 singlet -101.677442 7.23 58330 171.440 1.31E-02 -1.86E-01 1.73E-01 -9.79E-02 2.72E-01
113 singlet -101.677387 7.23 58342 171.404 9.10E-03 -2.01E-01 -2.52E-02 -9.96E-02 2.26E-01
114 singlet -101.677123 7.24 58400 171.234 1.25E-02 -1.55E-01 -6.23E-02 2.06E-01 2.66E-01
115 singlet -101.676308 7.26 58579 170.712 5.28E-02 3.51E-02 -4.86E-01 -2.41E-01 5.44E-01
116 singlet -101.676264 7.26 58589 170.683 3.61E-02 -3.72E-02 -4.34E-01 1.13E-01 4.50E-01
117 singlet -101.675983 7.27 58650 170.504 7.95E-03 -1.40E-01 -9.90E-02 1.22E-01 2.11E-01
118 singlet -101.675656 7.28 58722 170.296 6.22E-03 -3.83E-02 1.82E-01 -8.73E-03 1.86E-01
119 singlet -101.675408 7.29 58777 170.137 3.84E-03 -1.19E-01 8.21E-02 -2.33E-02 1.46E-01
120 singlet -101.674654 7.31 58942 169.660 1.01E-02 4.76E-02 2.05E-01 -1.10E-01 2.38E-01
121 singlet -101.674038 7.32 59077 169.271 4.78E-03 5.63E-02 8.89E-02 1.24E-01 1.63E-01
122 singlet -101.673968 7.33 59093 169.228 4.28E-03 -1.53E-01 -1.94E-02 -3.53E-03 1.54E-01
123 singlet -101.673683 7.33 59155 169.048 3.70E-03 -9.49E-02 -6.34E-02 8.70E-02 1.43E-01
124 singlet -101.673362 7.34 59226 168.848 8.08E-03 -1.03E-01 4.46E-02 -1.79E-01 2.11E-01
125 singlet -101.673192 7.35 59263 168.742 5.51E-04 3.61E-02 -2.43E-02 3.40E-02 5.53E-02
126 singlet -101.672767 7.36 59356 168.476 2.06E-03 3.79E-03 -1.06E-01 4.42E-03 1.06E-01
127 singlet -101.672324 7.37 59454 168.200 2.16E-03 9.76E-02 4.13E-02 2.69E-02 1.09E-01
128 singlet -101.672305 7.37 59458 168.189 1.10E-03 5.96E-02 -4.79E-02 -1.58E-02 7.81E-02
129 singlet -101.672055 7.38 59513 168.034 1.93E-02 2.17E-01 2.12E-01 1.22E-01 3.27E-01
130 singlet -101.670790 7.41 59790 167.253 2.53E-03 9.50E-02 -6.55E-02 -2.52E-02 1.18E-01
131 singlet -101.670006 7.43 59962 166.773 1.00E-03 6.15E-02 1.92E-03 4.17E-02 7.43E-02
132 singlet -101.669620 7.44 60047 166.538 3.38E-02 2.63E-02 -4.45E-02 -4.27E-01 4.30E-01
133 singlet -101.668734 7.47 60241 166.000 5.65E-03 1.19E-01 -1.28E-01 7.02E-03 1.75E-01
134 singlet -101.668257 7.48 60346 165.713 1.21E-02 1.85E-02 2.15E-02 -2.55E-01 2.57E-01
135 singlet -101.667942 7.49 60415 165.523 1.02E-02 1.79E-01 -1.98E-02 -1.52E-01 2.36E-01
136 singlet -101.667880 7.49 60429 165.486 1.50E-02 -1.52E-01 2.04E-01 1.29E-01 2.86E-01
137 singlet -101.667599 7.50 60491 165.317 2.41E-02 -2.36E-01 -2.42E-01 -1.29E-01 3.62E-01
138 singlet -101.667509 7.50 60510 165.263 1.29E-03 -3.23E-02 6.76E-02 3.76E-02 8.39E-02
139 singlet -101.667452 7.50 60523 165.229 7.65E-03 -1.11E-02 1.07E-01 -1.73E-01 2.04E-01
140 singlet -101.667271 7.51 60563 165.120 5.33E-03 -9.79E-02 1.38E-01 -1.12E-02 1.70E-01
141 singlet -101.666874 7.52 60650 164.883 1.02E-02 1.88E-01 -3.55E-02 -1.37E-01 2.35E-01
142 singlet -101.666415 7.53 60750 164.610 1.28E-03 -4.86E-02 -6.19E-02 2.72E-02 8.33E-02
143 singlet -101.666055 7.54 60829 164.396 6.89E-03 1.59E-01 -1.29E-04 1.08E-01 1.93E-01
144 singlet -101.666032 7.54 60834 164.382 6.22E-04 -3.00E-03 4.05E-02 4.13E-02 5.80E-02
145 singlet -101.665689 7.55 60910 164.179 2.22E-03 5.05E-02 -2.19E-02 9.48E-02 1.09E-01
146 singlet -101.664878 7.57 61088 163.701 1.28E-02 -2.45E-01 6.23E-02 -7.13E-02 2.63E-01
147 singlet -101.664626 7.58 61143 163.553 9.23E-03 1.27E-01 1.06E-01 -1.48E-01 2.23E-01
148 singlet -101.664439 7.59 61184 163.443 2.59E-02 -9.58E-02 -2.74E-02 3.60E-01 3.73E-01
149 singlet -101.664020 7.60 61276 163.198 1.73E-02 2.80E-01 -6.83E-02 1.00E-01 3.05E-01
150 singlet -101.663733 7.60 61339 163.031 1.27E-03 -6.25E-02 -5.39E-02 -5.76E-03 8.28E-02
151 singlet -101.663487 7.61 61393 162.887 2.23E-04 -1.91E-03 -3.11E-02 -1.50E-02 3.46E-02
152 singlet -101.662904 7.63 61521 162.548 1.81E-02 -2.31E-01 8.73E-02 1.89E-01 3.11E-01
153 singlet -101.662605 7.64 61586 162.375 1.21E-03 2.62E-02 7.45E-02 1.55E-02 8.05E-02
154 singlet -101.662402 7.64 61631 162.257 4.01E-04 -1.53E-02 2.78E-02 3.36E-02 4.62E-02
155 singlet -101.662118 7.65 61693 162.094 1.23E-02 -1.26E-01 1.83E-01 1.26E-01 2.56E-01
156 singlet -101.662061 7.65 61706 162.061 1.95E-02 1.42E-01 2.89E-01 -2.10E-02 3.23E-01
157 singlet -101.661948 7.65 61731 161.996 1.79E-02 -1.98E-02 -2.88E-01 -1.12E-01 3.09E-01
158 singlet -101.661379 7.67 61856 161.669 6.17E-04 2.22E-02 3.76E-02 -3.69E-02 5.73E-02
159 singlet -101.660602 7.69 62026 161.224 9.35E-03 2.50E-02 3.40E-02 -2.18E-01 2.22E-01
160 singlet -101.659821 7.71 62197 160.780 4.80E-03 -1.12E-01 -9.90E-02 5.37E-02 1.59E-01
161 singlet -101.659122 7.73 62351 160.384 2.71E-02 -2.22E-01 -2.25E-03 3.06E-01 3.78E-01
162 singlet -101.658749 7.74 62433 160.174 5.16E-03 -6.77E-02 6.96E-02 1.33E-01 1.65E-01
163 singlet -101.658588 7.74 62468 160.083 2.67E-03 7.21E-02 8.21E-02 4.64E-02 1.18E-01
164 singlet -101.658377 7.75 62515 159.964 4.46E-02 7.62E-02 4.63E-02 4.76E-01 4.85E-01
165 singlet -101.657894 7.76 62621 159.694 4.05E-02 -4.58E-01 1.28E-02 4.83E-02 4.61E-01
166 singlet -101.657309 7.78 62749 159.367 3.82E-02 -3.37E-01 -1.35E-01 2.61E-01 4.47E-01
167 singlet -101.657113 7.79 62792 159.258 8.66E-03 1.75E-01 1.03E-01 -6.20E-02 2.13E-01
168 singlet -101.656625 7.80 62899 158.987 2.76E-02 2.49E-01 2.70E-01 9.56E-02 3.80E-01
169 singlet -101.656383 7.80 62952 158.853 1.99E-02 2.35E-01 2.14E-01 5.31E-02 3.22E-01
170 singlet -101.655962 7.82 63045 158.620 8.13E-03 1.12E-01 -2.18E-03 -1.72E-01 2.06E-01
171 singlet -101.655850 7.82 63069 158.558 8.70E-03 -2.05E-01 -4.60E-02 -3.37E-02 2.13E-01
172 singlet -101.655666 7.82 63109 158.457 1.34E-02 -9.27E-02 2.28E-01 -9.67E-02 2.64E-01
173 singlet -101.655537 7.83 63138 158.386 5.46E-02 -4.68E-01 1.50E-03 2.56E-01 5.33E-01
174 singlet -101.655027 7.84 63250 158.105 5.04E-03 1.48E-01 4.03E-02 -5.13E-02 1.62E-01
175 singlet -101.654814 7.85 63296 157.988 1.00E-02 -2.01E-01 -7.65E-02 -7.48E-02 2.28E-01
176 singlet -101.654718 7.85 63318 157.936 2.31E-02 5.27E-02 4.05E-02 -3.40E-01 3.47E-01
177 singlet -101.653872 7.87 63503 157.474 2.22E-02 4.44E-02 -1.47E-01 3.02E-01 3.39E-01
178 singlet -101.653505 7.88 63584 157.275 2.37E-02 -3.20E-01 9.57E-02 -1.06E-01 3.50E-01
179 singlet -101.653015 7.90 63691 157.009 4.76E-02 4.47E-01 -7.84E-02 -1.99E-01 4.96E-01
180 singlet -101.652543 7.91 63795 156.754 2.66E-02 2.89E-02 3.44E-01 1.33E-01 3.70E-01
181 singlet -101.652382 7.91 63830 156.667 6.06E-02 -2.79E-01 3.52E-01 3.32E-01 5.59E-01
182 singlet -101.652049 7.92 63903 156.488 1.80E-02 -1.60E-01 2.51E-01 -6.25E-02 3.04E-01
183 singlet -101.651917 7.93 63932 156.417 1.15E-02 -1.87E-01 1.46E-02 1.55E-01 2.44E-01
184 singlet -101.651625 7.93 63996 156.261 6.50E-03 8.92E-02 1.44E-01 6.81E-02 1.82E-01
185 singlet -101.650970 7.95 64140 155.910 2.96E-02 -1.26E-01 3.67E-01 2.84E-02 3.90E-01
186 singlet -101.650889 7.95 64158 155.867 4.00E-02 -2.84E-01 3.33E-01 -1.17E-01 4.53E-01
187 singlet -101.650670 7.96 64206 155.751 6.20E-03 1.51E-01 3.59E-02 -8.64E-02 1.78E-01
188 singlet -101.650045 7.98 64343 155.419 3.30E-03 -5.92E-02 -9.25E-02 6.95E-02 1.30E-01
189 singlet -101.649970 7.98 64360 155.378 1.91E-02 5.22E-02 -3.05E-01 4.77E-02 3.13E-01
190 singlet -101.649791 7.98 64399 155.284 2.44E-02 1.28E-01 -3.15E-01 -9.55E-02 3.53E-01
191 singlet -101.649313 8.00 64504 155.032 5.91E-02 -3.67E-01 3.91E-01 1.15E-01 5.49E-01
192 singlet -101.648944 8.01 64585 154.837 7.60E-03 -9.40E-02 -1.39E-01 -1.02E-01 1.96E-01
193 singlet -101.648858 8.01 64604 154.792 1.34E-02 -2.42E-01 9.52E-02 -2.15E-02 2.61E-01
194 singlet -101.648642 8.02 64651 154.678 3.49E-03 1.20E-02 -1.07E-01 -7.82E-02 1.33E-01
195 singlet -101.648247 8.03 64738 154.471 3.90E-02 -5.31E-02 -4.24E-01 -1.24E-01 4.45E-01
196 singlet -101.647949 8.03 64803 154.315 2.58E-02 5.09E-02 -3.46E-01 -9.21E-02 3.62E-01
197 singlet -101.647717 8.04 64854 154.194 4.59E-02 4.66E-01 1.51E-02 1.23E-01 4.82E-01
198 singlet -101.647397 8.05 64924 154.027 1.14E-02 2.40E-01 2.68E-03 -1.06E-02 2.41E-01
199 singlet -101.647162 8.06 64976 153.905 3.16E-02 1.33E-02 2.21E-01 3.32E-01 4.00E-01
200 singlet -101.646994 8.06 65013 153.818 5.08E-03 -1.92E-02 1.02E-01 -1.21E-01 1.60E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.68Osc. strength : 2.49E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -7.1797 113a -2.3492 58.61
110a -7.1797 114a -1.9792 5.79
110a -7.1797 115a -1.6652 24.02
110a -7.1797 116a -1.5922 5.65
111a -7.1390 113a -2.3492 3.31

2 singlet∆E (eV): 3.71Osc. strength : 1.10E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -7.1797 113a -2.3492 2.88
111a -7.1390 113a -2.3492 51.04
111a -7.1390 114a -1.9792 13.44
111a -7.1390 115a -1.6652 1.27
111a -7.1390 116a -1.5922 28.62

3 singlet∆E (eV): 3.98Osc. strength : 2.93E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -7.3003 113a -2.3492 1.57
109a -7.3003 114a -1.9792 3.32
112a -7.0470 113a -2.3492 88.62
112a -7.0470 115a -1.6652 1.55

4 singlet∆E (eV): 4.15Osc. strength : 3.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -7.3003 113a -2.3492 57.7
109a -7.3003 115a -1.6652 4.51
110a -7.1797 115a -1.6652 1.16
112a -7.0470 114a -1.9792 27.3
112a -7.0470 116a -1.5922 2.16

5 singlet∆E (eV): 4.19Osc. strength : 1.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -7.1797 113a -2.3492 19
110a -7.1797 114a -1.9792 11.69
110a -7.1797 115a -1.6652 56.7
110a -7.1797 116a -1.5922 3.73
111a -7.1390 115a -1.6652 1.72
112a -7.0470 114a -1.9792 3.21

6 singlet∆E (eV): 4.22Osc. strength : 4.69E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
111a -7.1390 113a -2.3492 12.85
111a -7.1390 114a -1.9792 20.88
111a -7.1390 115a -1.6652 9.6
111a -7.1390 116a -1.5922 50.21
112a -7.0470 114a -1.9792 1.27

7 singlet∆E (eV): 4.28Osc. strength : 5.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.4556 113a -2.3492 31.67
108a -7.4556 114a -1.9792 1.1
109a -7.3003 113a -2.3492 22.95
110a -7.1797 114a -1.9792 1.24
112a -7.0470 113a -2.3492 1.49
112a -7.0470 114a -1.9792 34.82

8 singlet∆E (eV): 4.37Osc. strength : 5.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.4556 113a -2.3492 59.38
109a -7.3003 113a -2.3492 5.25
109a -7.3003 114a -1.9792 6.21
112a -7.0470 113a -2.3492 1.46
112a -7.0470 114a -1.9792 23.65

9 singlet∆E (eV): 4.49Osc. strength : 8.87E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -7.3003 114a -1.9792 3.67
110a -7.1797 113a -2.3492 1.27
111a -7.1390 113a -2.3492 28.9
111a -7.1390 114a -1.9792 59.79
111a -7.1390 116a -1.5922 3.69

10 singlet∆E (eV): 4.52Osc. strength : 7.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.7608 113a -2.3492 1.49
108a -7.4556 113a -2.3492 2.82
109a -7.3003 113a -2.3492 4.09
109a -7.3003 114a -1.9792 71.54
111a -7.1390 113a -2.3492 1.41
111a -7.1390 114a -1.9792 2.93
112a -7.0470 113a -2.3492 2.99
112a -7.0470 114a -1.9792 3.56
112a -7.0470 115a -1.6652 3.9
112a -7.0470 116a -1.5922 1.09

11 singlet∆E (eV): 4.60Osc. strength : 7.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.4556 114a -1.9792 1.97
110a -7.1797 113a -2.3492 14.56
110a -7.1797 114a -1.9792 76.19
110a -7.1797 115a -1.6652 2.73

12 singlet∆E (eV): 4.67Osc. strength : 4.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.7608 113a -2.3492 22.81
108a -7.4556 114a -1.9792 65.36
112a -7.0470 115a -1.6652 4.79
112a -7.0470 116a -1.5922 1.53

13 singlet∆E (eV): 4.68Osc. strength : 3.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.7608 113a -2.3492 71.13
108a -7.4556 114a -1.9792 14.83
109a -7.3003 114a -1.9792 4.87
110a -7.1797 114a -1.9792 1.7
112a -7.0470 115a -1.6652 3.31
112a -7.0470 116a -1.5922 1.21

14 singlet∆E (eV): 4.78Osc. strength : 3.58E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.7608 113a -2.3492 1.09
108a -7.4556 114a -1.9792 12.18
109a -7.3003 114a -1.9792 4.98
112a -7.0470 115a -1.6652 73.45
112a -7.0470 116a -1.5922 3.5

15 singlet∆E (eV): 4.91Osc. strength : 3.28E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.4556 114a -1.9792 1.29
109a -7.3003 115a -1.6652 9.72
112a -7.0470 115a -1.6652 7.46
112a -7.0470 116a -1.5922 73.94

16 singlet∆E (eV): 5.01Osc. strength : 6.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.7608 114a -1.9792 81.67
107a -7.7608 117a -1.0532 1.51
108a -7.4556 118a -0.9480 1.78
109a -7.3003 115a -1.6652 6.5
111a -7.1390 115a -1.6652 2.5

17 singlet∆E (eV): 5.02Osc. strength : 6.88E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.7608 114a -1.9792 2.8
110a -7.1797 115a -1.6652 1.71
111a -7.1390 115a -1.6652 81.76
111a -7.1390 116a -1.5922 10.64

18 singlet∆E (eV): 5.04Osc. strength : 2.15E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.7608 117a -1.0532 4.25
108a -7.4556 115a -1.6652 4.49
108a -7.4556 116a -1.5922 11.46
108a -7.4556 118a -0.9480 5.78
109a -7.3003 113a -2.3492 1.81
109a -7.3003 115a -1.6652 39.95
109a -7.3003 116a -1.5922 18.3
109a -7.3003 118a -0.9480 1.86
110a -7.1797 116a -1.5922 1.27
112a -7.0470 116a -1.5922 1.6

19 singlet∆E (eV): 5.09Osc. strength : 2.07E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.7608 114a -1.9792 9.6
107a -7.7608 116a -1.5922 1.58
107a -7.7608 117a -1.0532 6.36
108a -7.4556 115a -1.6652 1.56
108a -7.4556 116a -1.5922 1.35
108a -7.4556 117a -1.0532 1.17
108a -7.4556 118a -0.9480 4.06
109a -7.3003 115a -1.6652 25.93
109a -7.3003 116a -1.5922 29.68
112a -7.0470 116a -1.5922 6.77

20 singlet∆E (eV): 5.11Osc. strength : 7.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -7.1797 115a -1.6652 8.82
110a -7.1797 116a -1.5922 84.38
111a -7.1390 116a -1.5922 1.78

21 singlet∆E (eV): 5.14Osc. strength : 1.18E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.7608 114a -1.9792 3.08
107a -7.7608 116a -1.5922 2.28
107a -7.7608 117a -1.0532 10.77
107a -7.7608 118a -0.9480 1.1
108a -7.4556 115a -1.6652 3.65
108a -7.4556 116a -1.5922 7.87
108a -7.4556 117a -1.0532 1.15
108a -7.4556 118a -0.9480 10.74
109a -7.3003 115a -1.6652 1.11
109a -7.3003 116a -1.5922 42.78

22 singlet∆E (eV): 5.17Osc. strength : 1.34E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.4556 115a -1.6652 85.86
108a -7.4556 118a -0.9480 1.62
109a -7.3003 115a -1.6652 3.1
109a -7.3003 116a -1.5922 1.25
110a -7.1797 116a -1.5922 1.09

23 singlet∆E (eV): 5.28Osc. strength : 3.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -8.5667 113a -2.3492 1.15
107a -7.7608 117a -1.0532 3.13
108a -7.4556 116a -1.5922 71.92
108a -7.4556 118a -0.9480 8.23
109a -7.3003 115a -1.6652 1.37
109a -7.3003 118a -0.9480 3.2
112a -7.0470 117a -1.0532 2.88
112a -7.0470 118a -0.9480 1.56

24 singlet∆E (eV): 5.38Osc. strength : 3.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -8.5667 113a -2.3492 1.35
106a -8.5667 117a -1.0532 1.05
107a -7.7608 115a -1.6652 2.14
107a -7.7608 116a -1.5922 1.58
107a -7.7608 117a -1.0532 3.65
108a -7.4556 117a -1.0532 2.37
108a -7.4556 118a -0.9480 1.85
112a -7.0470 117a -1.0532 77.28
112a -7.0470 118a -0.9480 5.11

25 singlet∆E (eV): 5.43Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -8.7027 113a -2.3492 1.37
106a -8.5667 113a -2.3492 69.13
107a -7.7608 115a -1.6652 13.7
112a -7.0470 117a -1.0532 1.27
112a -7.0470 118a -0.9480 4.73

26 singlet∆E (eV): 5.45Osc. strength : 7.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -9.3536 113a -2.3492 1.58
102a -9.3536 114a -1.9792 1.32
102a -9.3536 115a -1.6652 1.07
105a -8.7027 113a -2.3492 4.2
106a -8.5667 113a -2.3492 9.97
107a -7.7608 115a -1.6652 71.01
107a -7.7608 116a -1.5922 2.56
112a -7.0470 117a -1.0532 2.36

27 singlet∆E (eV): 5.50Osc. strength : 5.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -8.5667 113a -2.3492 5.69
108a -7.4556 117a -1.0532 1.12
108a -7.4556 118a -0.9480 2.44
109a -7.3003 118a -0.9480 1.66
112a -7.0470 117a -1.0532 1.17
112a -7.0470 118a -0.9480 82.17

28 singlet∆E (eV): 5.53Osc. strength : 3.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -9.3536 113a -2.3492 6.29
102a -9.3536 115a -1.6652 1.55
103a -9.2889 113a -2.3492 1.01
103a -9.2889 114a -1.9792 2.91
104a -9.2633 114a -1.9792 1.33
105a -8.7027 113a -2.3492 67.51
105a -8.7027 114a -1.9792 1.28
106a -8.5667 113a -2.3492 1.46
107a -7.7608 116a -1.5922 2.36
109a -7.3003 117a -1.0532 2.3

29 singlet∆E (eV): 5.56Osc. strength : 3.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.6707 114a -1.9792 1.65
102a -9.3536 113a -2.3492 4.29
102a -9.3536 115a -1.6652 1.26
103a -9.2889 113a -2.3492 10.1
103a -9.2889 114a -1.9792 13.5
103a -9.2889 115a -1.6652 1.37
103a -9.2889 116a -1.5922 3.49
104a -9.2633 113a -2.3492 4.07
104a -9.2633 114a -1.9792 5.96
104a -9.2633 116a -1.5922 1.47

30 singlet∆E (eV): 5.58Osc. strength : 5.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -9.3536 113a -2.3492 1.37
102a -9.3536 114a -1.9792 1.7
107a -7.7608 116a -1.5922 13.04
111a -7.1390 117a -1.0532 75.52
111a -7.1390 118a -0.9480 1

31 singlet∆E (eV): 5.58Osc. strength : 5.36E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.6707 113a -2.3492 3.08
102a -9.3536 113a -2.3492 4.62
102a -9.3536 114a -1.9792 9.96
102a -9.3536 115a -1.6652 1.74
103a -9.2889 113a -2.3492 10
103a -9.2889 114a -1.9792 7.72
103a -9.2889 115a -1.6652 1.38
103a -9.2889 116a -1.5922 1.82
104a -9.2633 113a -2.3492 5.25
104a -9.2633 114a -1.9792 3.11

32 singlet∆E (eV): 5.60Osc. strength : 5.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.6707 113a -2.3492 1.67
100a -9.6707 114a -1.9792 1.97
102a -9.3536 113a -2.3492 32.37
102a -9.3536 114a -1.9792 9.82
102a -9.3536 115a -1.6652 6.67
103a -9.2889 114a -1.9792 1.14
105a -8.7027 113a -2.3492 9.96
105a -8.7027 114a -1.9792 1.15
107a -7.7608 115a -1.6652 7.78
107a -7.7608 116a -1.5922 15.81

33 singlet∆E (eV): 5.65Osc. strength : 6.91E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -7.3003 117a -1.0532 3.78
110a -7.1797 117a -1.0532 92.59

34 singlet∆E (eV): 5.66Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -8.7027 113a -2.3492 3.03
108a -7.4556 117a -1.0532 4.09
109a -7.3003 117a -1.0532 82.97
110a -7.1797 117a -1.0532 3.13

35 singlet∆E (eV): 5.70Osc. strength : 1.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
111a -7.1390 116a -1.5922 1.23
111a -7.1390 117a -1.0532 1.79
111a -7.1390 118a -0.9480 95.57

36 singlet∆E (eV): 5.75Osc. strength : 1.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -7.1797 118a -0.9480 96.28

37 singlet∆E (eV): 5.78Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.4556 117a -1.0532 5.1
108a -7.4556 118a -0.9480 13.78
109a -7.3003 118a -0.9480 75.22

38 singlet∆E (eV): 5.82Osc. strength : 2.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -8.5667 114a -1.9792 80.52
106a -8.5667 115a -1.6652 1.75
106a -8.5667 116a -1.5922 3.87
108a -7.4556 117a -1.0532 3.26

39 singlet∆E (eV): 5.85Osc. strength : 2.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -8.7027 114a -1.9792 1.86
106a -8.5667 114a -1.9792 2.89
107a -7.7608 117a -1.0532 2.85
107a -7.7608 118a -0.9480 13.67
108a -7.4556 117a -1.0532 48.88
108a -7.4556 118a -0.9480 7.78
109a -7.3003 117a -1.0532 1.59
109a -7.3003 118a -0.9480 1.49
112a -7.0470 119a -0.3699 7.75
112a -7.0470 120a -0.0995 1.03

40 singlet∆E (eV): 5.88Osc. strength : 3.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -8.7027 114a -1.9792 2.34
107a -7.7608 118a -0.9480 1.69
108a -7.4556 117a -1.0532 5.74
108a -7.4556 120a -0.0995 1.05
109a -7.3003 120a -0.0995 6.01
112a -7.0470 119a -0.3699 71.11
112a -7.0470 120a -0.0995 2.76
112a -7.0470 122a 0.1270 3.31

41 singlet∆E (eV): 5.91Osc. strength : 7.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -8.7027 114a -1.9792 76.33
105a -8.7027 115a -1.6652 7.54
106a -8.5667 114a -1.9792 1.5
106a -8.5667 115a -1.6652 1.78
106a -8.5667 116a -1.5922 1.02
107a -7.7608 118a -0.9480 1.48
108a -7.4556 117a -1.0532 1.92

42 singlet∆E (eV): 5.93Osc. strength : 3.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -7.1797 120a -0.0995 1.17
111a -7.1390 119a -0.3699 54.07
111a -7.1390 120a -0.0995 23.36
111a -7.1390 122a 0.1270 10.14
111a -7.1390 123a 0.2473 3.14
111a -7.1390 124a 0.4530 1.44

43 singlet∆E (eV): 5.96Osc. strength : 5.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -7.1797 118a -0.9480 1.49
110a -7.1797 119a -0.3699 52.33
110a -7.1797 120a -0.0995 24.75
110a -7.1797 122a 0.1270 6.48
110a -7.1797 123a 0.2473 5.49
110a -7.1797 125a 0.5281 1.26
111a -7.1390 120a -0.0995 1.53

44 singlet∆E (eV): 6.01Osc. strength : 3.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.4556 119a -0.3699 2.26
109a -7.3003 119a -0.3699 41.01
109a -7.3003 120a -0.0995 3.32
109a -7.3003 122a 0.1270 2.82
112a -7.0470 119a -0.3699 1.33
112a -7.0470 120a -0.0995 39.09
112a -7.0470 123a 0.2473 2.02

45 singlet∆E (eV): 6.06Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -9.3536 114a -1.9792 2.61
102a -9.3536 116a -1.5922 1
103a -9.2889 113a -2.3492 35.45
103a -9.2889 114a -1.9792 12.35
103a -9.2889 116a -1.5922 7.55
104a -9.2633 113a -2.3492 20.34
104a -9.2633 114a -1.9792 5.19
104a -9.2633 116a -1.5922 3.43
106a -8.5667 116a -1.5922 2.91

46 singlet∆E (eV): 6.16Osc. strength : 3.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.6707 114a -1.9792 1.55
100a -9.6707 115a -1.6652 1.5
102a -9.3536 113a -2.3492 32.66
102a -9.3536 114a -1.9792 20.97
102a -9.3536 115a -1.6652 17.01
103a -9.2889 114a -1.9792 1.05
104a -9.2633 114a -1.9792 1.78
105a -8.7027 115a -1.6652 6.79
106a -8.5667 115a -1.6652 1.9
106a -8.5667 116a -1.5922 4.72

47 singlet∆E (eV): 6.19Osc. strength : 2.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.7608 118a -0.9480 1.88
108a -7.4556 120a -0.0995 15.41
108a -7.4556 121a 0.0004 32.2
108a -7.4556 123a 0.2473 12.63
109a -7.3003 120a -0.0995 5.57
109a -7.3003 121a 0.0004 9.75
109a -7.3003 123a 0.2473 3.04
112a -7.0470 120a -0.0995 1.65
112a -7.0470 121a 0.0004 8.53
112a -7.0470 123a 0.2473 1.94

48 singlet∆E (eV): 6.23Osc. strength : 6.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.5742 113a -2.3492 1.18
102a -9.3536 113a -2.3492 1.27
103a -9.2889 113a -2.3492 1.1
106a -8.5667 115a -1.6652 83.76
106a -8.5667 116a -1.5922 3.5

49 singlet∆E (eV): 6.25Osc. strength : 3.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -9.3536 113a -2.3492 1.33
105a -8.7027 115a -1.6652 1.83
106a -8.5667 116a -1.5922 13.1
108a -7.4556 119a -0.3699 35.89
108a -7.4556 120a -0.0995 2.63
108a -7.4556 122a 0.1270 3.64
109a -7.3003 119a -0.3699 14.17
109a -7.3003 122a 0.1270 2.11
112a -7.0470 119a -0.3699 1.66
112a -7.0470 120a -0.0995 4.58

50 singlet∆E (eV): 6.26Osc. strength : 6.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -9.3536 113a -2.3492 2.02
102a -9.3536 114a -1.9792 1.17
103a -9.2889 113a -2.3492 1.26
104a -9.2633 113a -2.3492 2.69
105a -8.7027 115a -1.6652 11.63
106a -8.5667 114a -1.9792 2.87
106a -8.5667 115a -1.6652 2.5
106a -8.5667 116a -1.5922 43.27
107a -7.7608 118a -0.9480 1.16
108a -7.4556 119a -0.3699 10.86

51 singlet∆E (eV): 6.29Osc. strength : 4.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.6707 113a -2.3492 1.09
101a -9.5742 113a -2.3492 27.15
101a -9.5742 114a -1.9792 4.09
102a -9.3536 115a -1.6652 2.09
103a -9.2889 113a -2.3492 12.86
104a -9.2633 113a -2.3492 25.48
104a -9.2633 114a -1.9792 1.79
105a -8.7027 115a -1.6652 7.48
106a -8.5667 115a -1.6652 1.46
106a -8.5667 116a -1.5922 4.87

52 singlet∆E (eV): 6.37Osc. strength : 2.98E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -10.3927 113a -2.3492 1.14
101a -9.5742 113a -2.3492 3.38
102a -9.3536 113a -2.3492 2.49
102a -9.3536 114a -1.9792 1.54
103a -9.2889 113a -2.3492 4.65
104a -9.2633 113a -2.3492 10.01
105a -8.7027 114a -1.9792 5.43
105a -8.7027 115a -1.6652 36.46
106a -8.5667 116a -1.5922 9.93
107a -7.7608 117a -1.0532 1.51

53 singlet∆E (eV): 6.37Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.7608 119a -0.3699 2.32
107a -7.7608 121a 0.0004 1.06
108a -7.4556 119a -0.3699 8.26
109a -7.3003 119a -0.3699 1.01
109a -7.3003 120a -0.0995 14.8
109a -7.3003 123a 0.2473 2.63
112a -7.0470 119a -0.3699 8.33
112a -7.0470 120a -0.0995 4.26
112a -7.0470 121a 0.0004 16.36
112a -7.0470 122a 0.1270 23.59

54 singlet∆E (eV): 6.39Osc. strength : 5.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -9.2889 114a -1.9792 1.92
103a -9.2889 116a -1.5922 2.07
104a -9.2633 113a -2.3492 1.28
104a -9.2633 114a -1.9792 1.67
105a -8.7027 115a -1.6652 4.85
105a -8.7027 116a -1.5922 79.01
106a -8.5667 116a -1.5922 1.27

55 singlet∆E (eV): 6.40Osc. strength : 6.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -8.7027 115a -1.6652 1.93
105a -8.7027 116a -1.5922 2.33
107a -7.7608 117a -1.0532 2.06
107a -7.7608 120a -0.0995 4.8
107a -7.7608 121a 0.0004 12.28
107a -7.7608 123a 0.2473 4.63
108a -7.4556 118a -0.9480 1.2
108a -7.4556 119a -0.3699 10.7
108a -7.4556 120a -0.0995 1.56
108a -7.4556 121a 0.0004 6.23

56 singlet∆E (eV): 6.43Osc. strength : 3.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -8.7027 116a -1.5922 1.34
109a -7.3003 119a -0.3699 2.03
110a -7.1797 120a -0.0995 1.33
111a -7.1390 119a -0.3699 37.23
111a -7.1390 120a -0.0995 32.8
111a -7.1390 122a 0.1270 8.99
111a -7.1390 123a 0.2473 1.34
111a -7.1390 124a 0.4530 1.79
111a -7.1390 127a 0.6965 2.55
112a -7.0470 122a 0.1270 1.16

57 singlet∆E (eV): 6.44Osc. strength : 2.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -9.2633 113a -2.3492 1.17
107a -7.7608 119a -0.3699 1.37
108a -7.4556 119a -0.3699 3.51
109a -7.3003 119a -0.3699 24.42
109a -7.3003 120a -0.0995 2.07
109a -7.3003 123a 0.2473 1.86
109a -7.3003 125a 0.5281 1.58
110a -7.1797 119a -0.3699 1.62
111a -7.1390 119a -0.3699 1.79
111a -7.1390 120a -0.0995 2.9

58 singlet∆E (eV): 6.46Osc. strength : 1.43E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.6707 113a -2.3492 2.42
101a -9.5742 113a -2.3492 9.77
102a -9.3536 115a -1.6652 4.61
103a -9.2889 113a -2.3492 6.65
103a -9.2889 114a -1.9792 1.84
103a -9.2889 116a -1.5922 5.04
104a -9.2633 113a -2.3492 10.55
104a -9.2633 114a -1.9792 4.27
104a -9.2633 116a -1.5922 2.52
105a -8.7027 115a -1.6652 1.32

59 singlet∆E (eV): 6.47Osc. strength : 4.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.6707 116a -1.5922 1.08
101a -9.5742 113a -2.3492 2.63
102a -9.3536 114a -1.9792 4.84
102a -9.3536 115a -1.6652 1.55
102a -9.3536 116a -1.5922 4.98
103a -9.2889 113a -2.3492 2.58
103a -9.2889 114a -1.9792 14.35
103a -9.2889 115a -1.6652 6.22
103a -9.2889 116a -1.5922 23.92
104a -9.2633 113a -2.3492 1.14

60 singlet∆E (eV): 6.48Osc. strength : 2.49E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -8.7027 115a -1.6652 2.25
107a -7.7608 117a -1.0532 4.62
107a -7.7608 118a -0.9480 2.06
107a -7.7608 120a -0.0995 1.17
107a -7.7608 121a 0.0004 2.34
107a -7.7608 123a 0.2473 1.07
108a -7.4556 118a -0.9480 2.49
108a -7.4556 119a -0.3699 1.8
109a -7.3003 119a -0.3699 2.24
110a -7.1797 119a -0.3699 25.27

61 singlet∆E (eV): 6.48Osc. strength : 1.19E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.6707 113a -2.3492 1.72
101a -9.5742 113a -2.3492 5.5
102a -9.3536 114a -1.9792 6.77
102a -9.3536 115a -1.6652 9.99
103a -9.2889 113a -2.3492 3.95
104a -9.2633 113a -2.3492 4.25
107a -7.7608 117a -1.0532 7.18
107a -7.7608 120a -0.0995 2.99
107a -7.7608 121a 0.0004 5.3
107a -7.7608 123a 0.2473 2.43

62 singlet∆E (eV): 6.50Osc. strength : 4.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.6707 115a -1.6652 1.87
101a -9.5742 113a -2.3492 9.92
102a -9.3536 114a -1.9792 26.07
102a -9.3536 115a -1.6652 27.76
103a -9.2889 113a -2.3492 2.46
103a -9.2889 114a -1.9792 3.33
104a -9.2633 113a -2.3492 3.41
104a -9.2633 114a -1.9792 1.61
107a -7.7608 118a -0.9480 7.09
107a -7.7608 121a 0.0004 1.21

63 singlet∆E (eV): 6.52Osc. strength : 1.76E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.6707 113a -2.3492 6.9
100a -9.6707 118a -0.9480 1.23
101a -9.5742 113a -2.3492 16.97
101a -9.5742 114a -1.9792 1.24
104a -9.2633 113a -2.3492 3.07
105a -8.7027 115a -1.6652 2.33
107a -7.7608 117a -1.0532 1.37
107a -7.7608 118a -0.9480 34.24
107a -7.7608 120a -0.0995 1.74
108a -7.4556 117a -1.0532 8.46

64 singlet∆E (eV): 6.54Osc. strength : 4.49E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.6707 113a -2.3492 10.45
101a -9.5742 113a -2.3492 3.77
102a -9.3536 113a -2.3492 1.08
103a -9.2889 113a -2.3492 1.53
106a -8.5667 117a -1.0532 2.76
107a -7.7608 117a -1.0532 19.41
107a -7.7608 118a -0.9480 1.59
107a -7.7608 119a -0.3699 1.67
107a -7.7608 120a -0.0995 5.12
107a -7.7608 121a 0.0004 7.99

65 singlet∆E (eV): 6.57Osc. strength : 6.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.6707 113a -2.3492 60.06
101a -9.5742 113a -2.3492 2.55
102a -9.3536 113a -2.3492 1.7
102a -9.3536 114a -1.9792 1.27
104a -9.2633 113a -2.3492 1.45
107a -7.7608 117a -1.0532 2.84
107a -7.7608 118a -0.9480 4.65
108a -7.4556 119a -0.3699 1.11
109a -7.3003 122a 0.1270 1.58
111a -7.1390 121a 0.0004 2.83

66 singlet∆E (eV): 6.57Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.6707 113a -2.3492 5.47
107a -7.7608 119a -0.3699 2.36
107a -7.7608 121a 0.0004 4.17
109a -7.3003 120a -0.0995 5.31
111a -7.1390 121a 0.0004 55.72
111a -7.1390 123a 0.2473 1.41
111a -7.1390 124a 0.4530 8.44
111a -7.1390 130a 0.8218 1.68
112a -7.0470 122a 0.1270 2.47

67 singlet∆E (eV): 6.60Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.7608 119a -0.3699 29.98
107a -7.7608 121a 0.0004 10.93
107a -7.7608 122a 0.1270 4.22
107a -7.7608 123a 0.2473 1.15
108a -7.4556 121a 0.0004 1.25
109a -7.3003 120a -0.0995 10.1
109a -7.3003 121a 0.0004 1.83
110a -7.1797 121a 0.0004 3.55
111a -7.1390 121a 0.0004 16.43
111a -7.1390 124a 0.4530 2.26

68 singlet∆E (eV): 6.62Osc. strength : 6.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.7608 119a -0.3699 35.61
107a -7.7608 120a -0.0995 2.14
107a -7.7608 122a 0.1270 3.89
108a -7.4556 119a -0.3699 4.96
109a -7.3003 120a -0.0995 13.4
109a -7.3003 121a 0.0004 5
111a -7.1390 121a 0.0004 2.39
112a -7.0470 122a 0.1270 16.62
112a -7.0470 123a 0.2473 1.23
112a -7.0470 124a 0.4530 3.33

69 singlet∆E (eV): 6.63Osc. strength : 4.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.7608 120a -0.0995 1.44
107a -7.7608 121a 0.0004 4.39
107a -7.7608 123a 0.2473 1.53
109a -7.3003 120a -0.0995 3.92
109a -7.3003 121a 0.0004 3.56
109a -7.3003 122a 0.1270 6.59
109a -7.3003 123a 0.2473 1.74
110a -7.1797 120a -0.0995 5.57
110a -7.1797 121a 0.0004 24.71
110a -7.1797 122a 0.1270 5.79

70 singlet∆E (eV): 6.63Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.7608 119a -0.3699 3.1
107a -7.7608 120a -0.0995 1.53
107a -7.7608 121a 0.0004 1.31
107a -7.7608 123a 0.2473 1.05
108a -7.4556 121a 0.0004 1.38
109a -7.3003 120a -0.0995 4.25
109a -7.3003 121a 0.0004 13.62
109a -7.3003 122a 0.1270 3.93
109a -7.3003 123a 0.2473 2.62
110a -7.1797 120a -0.0995 3.15

71 singlet∆E (eV): 6.64Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
111a -7.1390 120a -0.0995 25.31
111a -7.1390 121a 0.0004 5.44
111a -7.1390 122a 0.1270 26.76
111a -7.1390 123a 0.2473 9.8
111a -7.1390 124a 0.4530 6.15
111a -7.1390 126a 0.5927 4.47
111a -7.1390 127a 0.6965 1.89
111a -7.1390 128a 0.7802 4.72
111a -7.1390 129a 0.7989 5.98
111a -7.1390 130a 0.8218 2.48

72 singlet∆E (eV): 6.67Osc. strength : 8.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.5742 113a -2.3492 8.37
101a -9.5742 114a -1.9792 23.8
103a -9.2889 114a -1.9792 12.61
104a -9.2633 114a -1.9792 29.59
104a -9.2633 117a -1.0532 1.35
106a -8.5667 117a -1.0532 2.35
109a -7.3003 120a -0.0995 1.4
109a -7.3003 121a 0.0004 3.61
112a -7.0470 123a 0.2473 1.44
112a -7.0470 124a 0.4530 3.11

73 singlet∆E (eV): 6.68Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.5742 113a -2.3492 1.06
101a -9.5742 114a -1.9792 4
103a -9.2889 114a -1.9792 2.71
104a -9.2633 114a -1.9792 5.2
108a -7.4556 120a -0.0995 1.04
108a -7.4556 121a 0.0004 1.49
109a -7.3003 120a -0.0995 9.55
109a -7.3003 121a 0.0004 16.38
109a -7.3003 125a 0.5281 1.61
110a -7.1797 121a 0.0004 1.46

74 singlet∆E (eV): 6.70Osc. strength : 1.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
111a -7.1390 120a -0.0995 5.26
111a -7.1390 121a 0.0004 2.71
111a -7.1390 122a 0.1270 17.95
111a -7.1390 127a 0.6965 7.91
111a -7.1390 128a 0.7802 4.3
111a -7.1390 129a 0.7989 19.97
111a -7.1390 130a 0.8218 31.91
111a -7.1390 131a 0.9451 1.13

75 singlet∆E (eV): 6.71Osc. strength : 7.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -7.1797 120a -0.0995 7.86
110a -7.1797 121a 0.0004 29.93
110a -7.1797 122a 0.1270 8.05
110a -7.1797 123a 0.2473 2.08
110a -7.1797 125a 0.5281 2.2
110a -7.1797 126a 0.5927 6.41
110a -7.1797 128a 0.7802 14.28
110a -7.1797 129a 0.7989 17.61
110a -7.1797 130a 0.8218 1.82
110a -7.1797 132a 0.9969 1.73

76 singlet∆E (eV): 6.72Osc. strength : 7.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.4556 120a -0.0995 10.44
108a -7.4556 121a 0.0004 5.45
109a -7.3003 121a 0.0004 1.2
110a -7.1797 120a -0.0995 10.9
110a -7.1797 121a 0.0004 1.69
110a -7.1797 122a 0.1270 16.11
110a -7.1797 123a 0.2473 2.27
110a -7.1797 125a 0.5281 4.16
110a -7.1797 126a 0.5927 1.98
110a -7.1797 127a 0.6965 4.11

77 singlet∆E (eV): 6.72Osc. strength : 8.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.4556 119a -0.3699 3.7
108a -7.4556 120a -0.0995 30.99
108a -7.4556 121a 0.0004 10.35
108a -7.4556 122a 0.1270 1.13
108a -7.4556 123a 0.2473 2.77
108a -7.4556 125a 0.5281 1.46
109a -7.3003 121a 0.0004 4.08
109a -7.3003 122a 0.1270 1.88
110a -7.1797 120a -0.0995 3.76
110a -7.1797 121a 0.0004 1.68

78 singlet∆E (eV): 6.74Osc. strength : 7.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.5742 117a -1.0532 4.28
103a -9.2889 114a -1.9792 1.27
104a -9.2633 114a -1.9792 3.27
104a -9.2633 117a -1.0532 1.45
105a -8.7027 117a -1.0532 13.7
106a -8.5667 117a -1.0532 64.85
108a -7.4556 118a -0.9480 1.21

79 singlet∆E (eV): 6.76Osc. strength : 2.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -8.5667 117a -1.0532 1.68
108a -7.4556 120a -0.0995 3.53
108a -7.4556 121a 0.0004 9.8
108a -7.4556 130a 0.8218 2.04
109a -7.3003 120a -0.0995 2.71
109a -7.3003 121a 0.0004 3.32
109a -7.3003 122a 0.1270 3.97
109a -7.3003 124a 0.4530 1.15
109a -7.3003 125a 0.5281 4.21
109a -7.3003 127a 0.6965 2.07

80 singlet∆E (eV): 6.79Osc. strength : 3.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.4556 119a -0.3699 1.58
108a -7.4556 122a 0.1270 5.25
108a -7.4556 123a 0.2473 1.07
108a -7.4556 129a 0.7989 1.83
109a -7.3003 120a -0.0995 2.23
109a -7.3003 121a 0.0004 5.08
109a -7.3003 122a 0.1270 10.56
109a -7.3003 123a 0.2473 1.04
109a -7.3003 128a 0.7802 3.4
109a -7.3003 129a 0.7989 9.58

81 singlet∆E (eV): 6.82Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -8.7027 117a -1.0532 2.54
108a -7.4556 119a -0.3699 1.87
108a -7.4556 120a -0.0995 6.03
108a -7.4556 121a 0.0004 4.16
108a -7.4556 122a 0.1270 12.69
108a -7.4556 123a 0.2473 3.86
108a -7.4556 124a 0.4530 1.22
108a -7.4556 128a 0.7802 1.91
109a -7.3003 120a -0.0995 1.08
109a -7.3003 121a 0.0004 8.41

82 singlet∆E (eV): 6.83Osc. strength : 2.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.6707 114a -1.9792 4.53
101a -9.5742 114a -1.9792 36.6
102a -9.3536 114a -1.9792 1.7
103a -9.2889 114a -1.9792 12.5
103a -9.2889 116a -1.5922 1.01
103a -9.2889 117a -1.0532 3.23
104a -9.2633 114a -1.9792 15.92
104a -9.2633 116a -1.5922 1.97
104a -9.2633 117a -1.0532 4.52
104a -9.2633 118a -0.9480 1.5

83 singlet∆E (eV): 6.84Osc. strength : 2.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.7608 121a 0.0004 1.36
108a -7.4556 120a -0.0995 7.2
108a -7.4556 121a 0.0004 3.53
108a -7.4556 122a 0.1270 14.87
108a -7.4556 123a 0.2473 5.16
108a -7.4556 126a 0.5927 3.34
109a -7.3003 122a 0.1270 8.66
109a -7.3003 123a 0.2473 12.62
109a -7.3003 124a 0.4530 1.9
109a -7.3003 128a 0.7802 2.17

84 singlet∆E (eV): 6.85Osc. strength : 2.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.5742 114a -1.9792 4.49
104a -9.2633 117a -1.0532 2.4
105a -8.7027 117a -1.0532 64.8
106a -8.5667 117a -1.0532 15.85
106a -8.5667 118a -0.9480 2.98

85 singlet∆E (eV): 6.86Osc. strength : 3.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
111a -7.1390 121a 0.0004 4.37
111a -7.1390 122a 0.1270 18.95
111a -7.1390 123a 0.2473 39.98
111a -7.1390 124a 0.4530 12.33
111a -7.1390 127a 0.6965 2.17
111a -7.1390 129a 0.7989 4.52
111a -7.1390 132a 0.9969 3.79
112a -7.0470 124a 0.4530 1.09

86 singlet∆E (eV): 6.89Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.6707 114a -1.9792 21.16
103a -9.2889 114a -1.9792 2.06
103a -9.2889 116a -1.5922 2.82
103a -9.2889 118a -0.9480 2.35
104a -9.2633 116a -1.5922 3.66
104a -9.2633 117a -1.0532 1.78
104a -9.2633 118a -0.9480 6.67
105a -8.7027 118a -0.9480 5.89
106a -8.5667 117a -1.0532 1.24
106a -8.5667 118a -0.9480 37.17

87 singlet∆E (eV): 6.90Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.6707 114a -1.9792 41.72
101a -9.5742 114a -1.9792 4.02
103a -9.2889 114a -1.9792 1.06
103a -9.2889 116a -1.5922 1.77
104a -9.2633 117a -1.0532 2.42
105a -8.7027 117a -1.0532 1.91
105a -8.7027 118a -0.9480 1.24
106a -8.5667 118a -0.9480 9.06
108a -7.4556 122a 0.1270 3.14
109a -7.3003 121a 0.0004 2.41

88 singlet∆E (eV): 6.90Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.6707 114a -1.9792 12.06
101a -9.5742 114a -1.9792 4.31
103a -9.2889 115a -1.6652 2.69
104a -9.2633 114a -1.9792 1.76
104a -9.2633 115a -1.6652 2.79
104a -9.2633 116a -1.5922 3.94
104a -9.2633 118a -0.9480 2.67
105a -8.7027 118a -0.9480 1.64
106a -8.5667 118a -0.9480 7.34
108a -7.4556 122a 0.1270 3.51

89 singlet∆E (eV): 6.91Osc. strength : 7.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -9.3536 115a -1.6652 1.46
102a -9.3536 116a -1.5922 1.5
103a -9.2889 115a -1.6652 27.43
103a -9.2889 116a -1.5922 2.18
103a -9.2889 117a -1.0532 2.01
103a -9.2889 118a -0.9480 1.08
104a -9.2633 115a -1.6652 21.43
104a -9.2633 116a -1.5922 11.15
104a -9.2633 117a -1.0532 5.69
104a -9.2633 118a -0.9480 1.6

90 singlet∆E (eV): 6.91Osc. strength : 2.57E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.6707 114a -1.9792 6.84
101a -9.5742 114a -1.9792 6.95
101a -9.5742 118a -0.9480 1.27
103a -9.2889 115a -1.6652 19.17
103a -9.2889 116a -1.5922 12.23
103a -9.2889 117a -1.0532 5.43
103a -9.2889 118a -0.9480 2.97
104a -9.2633 114a -1.9792 3.56
104a -9.2633 115a -1.6652 4.62
104a -9.2633 116a -1.5922 3.08

91 singlet∆E (eV): 6.94Osc. strength : 1.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.4556 120a -0.0995 4.59
108a -7.4556 122a 0.1270 10.33
108a -7.4556 123a 0.2473 6.32
108a -7.4556 126a 0.5927 3.08
109a -7.3003 122a 0.1270 1.76
109a -7.3003 123a 0.2473 14.73
110a -7.1797 121a 0.0004 1.64
110a -7.1797 122a 0.1270 6.82
110a -7.1797 123a 0.2473 9.97
110a -7.1797 125a 0.5281 1.15

92 singlet∆E (eV): 6.95Osc. strength : 1.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.4556 120a -0.0995 1.15
108a -7.4556 122a 0.1270 4
109a -7.3003 122a 0.1270 1.16
109a -7.3003 123a 0.2473 2.69
110a -7.1797 120a -0.0995 1.25
110a -7.1797 121a 0.0004 2.45
110a -7.1797 122a 0.1270 21.13
110a -7.1797 123a 0.2473 39.26
110a -7.1797 127a 0.6965 1.81
110a -7.1797 128a 0.7802 1.62

93 singlet∆E (eV): 6.96Osc. strength : 4.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -8.7027 118a -0.9480 17.6
106a -8.5667 118a -0.9480 4.45
108a -7.4556 121a 0.0004 5.64
108a -7.4556 122a 0.1270 10.26
108a -7.4556 123a 0.2473 6.04
108a -7.4556 126a 0.5927 1.29
109a -7.3003 121a 0.0004 4.09
109a -7.3003 123a 0.2473 1.93
109a -7.3003 125a 0.5281 1.74
109a -7.3003 126a 0.5927 1.06

94 singlet∆E (eV): 6.97Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -8.7027 118a -0.9480 58.49
106a -8.5667 118a -0.9480 10.63
108a -7.4556 121a 0.0004 1.3
108a -7.4556 122a 0.1270 2.97
108a -7.4556 123a 0.2473 1.6
109a -7.3003 121a 0.0004 1.24
110a -7.1797 123a 0.2473 1.35
112a -7.0470 125a 0.5281 6.75

95 singlet∆E (eV): 7.00Osc. strength : 4.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.5742 116a -1.5922 1.34
102a -9.3536 115a -1.6652 2.24
102a -9.3536 116a -1.5922 35.06
104a -9.2633 115a -1.6652 1.27
104a -9.2633 116a -1.5922 3.95
108a -7.4556 122a 0.1270 1.08
108a -7.4556 123a 0.2473 3.25
109a -7.3003 123a 0.2473 1.59
110a -7.1797 121a 0.0004 1.79
110a -7.1797 125a 0.5281 7.74

96 singlet∆E (eV): 7.00Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -9.3536 115a -1.6652 1.5
102a -9.3536 116a -1.5922 22.82
104a -9.2633 116a -1.5922 2.21
105a -8.7027 118a -0.9480 2.12
108a -7.4556 122a 0.1270 1.49
108a -7.4556 123a 0.2473 3.5
109a -7.3003 122a 0.1270 1.51
110a -7.1797 121a 0.0004 4.26
110a -7.1797 122a 0.1270 1.64
110a -7.1797 124a 0.4530 2.23

97 singlet∆E (eV): 7.00Osc. strength : 8.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -9.3536 116a -1.5922 14.54
104a -9.2633 116a -1.5922 1.5
109a -7.3003 123a 0.2473 2.24
110a -7.1797 124a 0.4530 1.4
110a -7.1797 125a 0.5281 4.69
111a -7.1390 121a 0.0004 3.9
111a -7.1390 123a 0.2473 15.42
111a -7.1390 124a 0.4530 21.43
111a -7.1390 125a 0.5281 2.96
111a -7.1390 126a 0.5927 1.66

98 singlet∆E (eV): 7.01Osc. strength : 4.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.7608 120a -0.0995 1.48
108a -7.4556 122a 0.1270 2.17
108a -7.4556 123a 0.2473 10.25
109a -7.3003 121a 0.0004 1.42
109a -7.3003 123a 0.2473 7.42
109a -7.3003 124a 0.4530 2.4
109a -7.3003 125a 0.5281 5.75
109a -7.3003 126a 0.5927 3.92
109a -7.3003 127a 0.6965 1.55
109a -7.3003 129a 0.7989 2.55

99 singlet∆E (eV): 7.05Osc. strength : 8.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.7608 119a -0.3699 6.44
107a -7.7608 120a -0.0995 36.27
107a -7.7608 121a 0.0004 18.83
107a -7.7608 122a 0.1270 3.25
107a -7.7608 125a 0.5281 2.33
109a -7.3003 122a 0.1270 2.3
109a -7.3003 123a 0.2473 5.21
111a -7.1390 124a 0.4530 2.24
112a -7.0470 124a 0.4530 4.76
112a -7.0470 127a 0.6965 3.23

100 singlet∆E (eV): 7.07Osc. strength : 3.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.5742 115a -1.6652 2.34
101a -9.5742 116a -1.5922 5
102a -9.3536 116a -1.5922 6.54
103a -9.2889 115a -1.6652 7.36
103a -9.2889 116a -1.5922 4.52
103a -9.2889 117a -1.0532 6.11
103a -9.2889 118a -0.9480 4.71
104a -9.2633 115a -1.6652 11.83
104a -9.2633 116a -1.5922 5.56
104a -9.2633 117a -1.0532 18.01

101 singlet∆E (eV): 7.08Osc. strength : 1.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.5742 116a -1.5922 1.47
103a -9.2889 115a -1.6652 1.12
104a -9.2633 115a -1.6652 1.87
104a -9.2633 117a -1.0532 1.24
107a -7.7608 119a -0.3699 1.54
107a -7.7608 120a -0.0995 10.93
107a -7.7608 121a 0.0004 2.9
108a -7.4556 122a 0.1270 1.7
108a -7.4556 123a 0.2473 2.18
108a -7.4556 124a 0.4530 1.73

102 singlet∆E (eV): 7.10Osc. strength : 5.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.5742 116a -1.5922 3.26
103a -9.2889 115a -1.6652 1.29
104a -9.2633 115a -1.6652 2.26
107a -7.7608 120a -0.0995 1.57
107a -7.7608 121a 0.0004 1.09
107a -7.7608 122a 0.1270 2.25
108a -7.4556 122a 0.1270 1.41
108a -7.4556 123a 0.2473 7.5
108a -7.4556 124a 0.4530 1.58
108a -7.4556 125a 0.5281 9.34

103 singlet∆E (eV): 7.11Osc. strength : 9.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -7.3003 122a 0.1270 1.02
109a -7.3003 125a 0.5281 1.12
111a -7.1390 120a -0.0995 2.12
111a -7.1390 123a 0.2473 8.46
111a -7.1390 124a 0.4530 14.52
111a -7.1390 125a 0.5281 20.67
111a -7.1390 127a 0.6965 20.06
111a -7.1390 128a 0.7802 6.01
111a -7.1390 130a 0.8218 1.3
111a -7.1390 131a 0.9451 2.06

104 singlet∆E (eV): 7.12Osc. strength : 4.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.7608 121a 0.0004 1.06
107a -7.7608 123a 0.2473 2
108a -7.4556 122a 0.1270 2.2
108a -7.4556 123a 0.2473 6.1
109a -7.3003 122a 0.1270 4.96
109a -7.3003 131a 0.9451 1.07
111a -7.1390 124a 0.4530 1.01
111a -7.1390 125a 0.5281 3.02
111a -7.1390 127a 0.6965 3.62
111a -7.1390 128a 0.7802 1.03

105 singlet∆E (eV): 7.13Osc. strength : 4.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.5742 115a -1.6652 3.66
101a -9.5742 116a -1.5922 13.14
101a -9.5742 117a -1.0532 2.03
102a -9.3536 116a -1.5922 1.45
103a -9.2889 115a -1.6652 7.68
103a -9.2889 117a -1.0532 3.52
103a -9.2889 118a -0.9480 6.27
104a -9.2633 115a -1.6652 14.07
104a -9.2633 117a -1.0532 13.78
104a -9.2633 118a -0.9480 16.1

106 singlet∆E (eV): 7.16Osc. strength : 1.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.7608 120a -0.0995 1.88
107a -7.7608 122a 0.1270 10.08
108a -7.4556 122a 0.1270 1.37
108a -7.4556 124a 0.4530 21.38
108a -7.4556 128a 0.7802 1.69
108a -7.4556 132a 0.9969 3.01
109a -7.3003 123a 0.2473 1.36
109a -7.3003 124a 0.4530 18.33
109a -7.3003 125a 0.5281 1.05
109a -7.3003 127a 0.6965 1.25

107 singlet∆E (eV): 7.17Osc. strength : 6.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -10.3927 113a -2.3492 1.64
101a -9.5742 116a -1.5922 30.77
101a -9.5742 117a -1.0532 9.29
102a -9.3536 117a -1.0532 1.55
103a -9.2889 115a -1.6652 12.94
103a -9.2889 116a -1.5922 2.18
103a -9.2889 117a -1.0532 2.45
104a -9.2633 115a -1.6652 25.23
104a -9.2633 116a -1.5922 4.14
104a -9.2633 117a -1.0532 1.35

108 singlet∆E (eV): 7.18Osc. strength : 1.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.7608 122a 0.1270 2.04
108a -7.4556 124a 0.4530 2.08
109a -7.3003 124a 0.4530 4.31
110a -7.1797 120a -0.0995 1.46
110a -7.1797 123a 0.2473 3.59
110a -7.1797 124a 0.4530 43.85
110a -7.1797 126a 0.5927 1.02
110a -7.1797 127a 0.6965 16.21
110a -7.1797 128a 0.7802 4.51
110a -7.1797 129a 0.7989 1.08

109 singlet∆E (eV): 7.20Osc. strength : 2.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.7608 119a -0.3699 2.6
107a -7.7608 120a -0.0995 2.9
107a -7.7608 122a 0.1270 32.88
107a -7.7608 124a 0.4530 1.01
109a -7.3003 124a 0.4530 3.3
109a -7.3003 125a 0.5281 13.46
111a -7.1390 126a 0.5927 8.11
112a -7.0470 125a 0.5281 2.95
112a -7.0470 126a 0.5927 1.18
112a -7.0470 127a 0.6965 2.93

110 singlet∆E (eV): 7.21Osc. strength : 7.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.7608 120a -0.0995 1.05
107a -7.7608 122a 0.1270 11.32
108a -7.4556 124a 0.4530 2.24
111a -7.1390 122a 0.1270 2.59
111a -7.1390 123a 0.2473 3.24
111a -7.1390 126a 0.5927 48.68
111a -7.1390 129a 0.7989 1.42
111a -7.1390 131a 0.9451 3.59
111a -7.1390 132a 0.9969 3.47
111a -7.1390 133a 1.1664 4.38

111 singlet∆E (eV): 7.22Osc. strength : 9.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -8.5667 119a -0.3699 2.09
107a -7.7608 121a 0.0004 1.57
107a -7.7608 122a 0.1270 7.8
108a -7.4556 122a 0.1270 1.22
108a -7.4556 124a 0.4530 9.42
108a -7.4556 125a 0.5281 7.18
108a -7.4556 126a 0.5927 3.79
108a -7.4556 128a 0.7802 1.12
108a -7.4556 130a 0.8218 1.87
109a -7.3003 123a 0.2473 1.06

112 singlet∆E (eV): 7.23Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.5742 115a -1.6652 10.71
101a -9.5742 117a -1.0532 20.35
101a -9.5742 118a -0.9480 1.02
102a -9.3536 117a -1.0532 4.54
103a -9.2889 115a -1.6652 1.23
103a -9.2889 117a -1.0532 1.38
104a -9.2633 115a -1.6652 1.7
104a -9.2633 117a -1.0532 1.15
104a -9.2633 118a -0.9480 1.08
105a -8.7027 117a -1.0532 1.49

113 singlet∆E (eV): 7.23Osc. strength : 9.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.5742 115a -1.6652 11.54
101a -9.5742 117a -1.0532 17.4
102a -9.3536 117a -1.0532 3.85
103a -9.2889 115a -1.6652 1.37
103a -9.2889 117a -1.0532 1.15
104a -9.2633 115a -1.6652 2.01
104a -9.2633 118a -0.9480 1.79
105a -8.7027 117a -1.0532 1.13
107a -7.7608 123a 0.2473 1.64
108a -7.4556 124a 0.4530 2.97

114 singlet∆E (eV): 7.24Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.7608 123a 0.2473 1.78
108a -7.4556 124a 0.4530 1.95
109a -7.3003 124a 0.4530 1.11
109a -7.3003 127a 0.6965 2.22
110a -7.1797 122a 0.1270 5.77
110a -7.1797 123a 0.2473 1.57
110a -7.1797 124a 0.4530 15.01
110a -7.1797 125a 0.5281 10.17
110a -7.1797 126a 0.5927 8.58
110a -7.1797 127a 0.6965 18.91

115 singlet∆E (eV): 7.26Osc. strength : 5.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.7543 113a -2.3492 1.79
99a -10.3927 113a -2.3492 46.49
107a -7.7608 121a 0.0004 1.25
107a -7.7608 122a 0.1270 2.13
107a -7.7608 123a 0.2473 4.4
108a -7.4556 124a 0.4530 3.51
109a -7.3003 126a 0.5927 1.07
109a -7.3003 127a 0.6965 1.72
110a -7.1797 124a 0.4530 4.54
110a -7.1797 127a 0.6965 5.67

116 singlet∆E (eV): 7.26Osc. strength : 3.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.7543 113a -2.3492 1.27
99a -10.3927 113a -2.3492 27.64
107a -7.7608 121a 0.0004 1.08
107a -7.7608 123a 0.2473 6.04
108a -7.4556 123a 0.2473 2
108a -7.4556 124a 0.4530 7.51
108a -7.4556 125a 0.5281 2.41
108a -7.4556 130a 0.8218 1.09
109a -7.3003 123a 0.2473 1.25
109a -7.3003 125a 0.5281 1.26

117 singlet∆E (eV): 7.27Osc. strength : 7.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -10.3927 113a -2.3492 3.33
107a -7.7608 122a 0.1270 1.37
107a -7.7608 123a 0.2473 4.12
107a -7.7608 126a 0.5927 1.06
108a -7.4556 123a 0.2473 2.82
108a -7.4556 124a 0.4530 5.37
108a -7.4556 125a 0.5281 2.11
108a -7.4556 126a 0.5927 1.4
108a -7.4556 128a 0.7802 1.17
109a -7.3003 124a 0.4530 6.29

118 singlet∆E (eV): 7.28Osc. strength : 6.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -10.3927 113a -2.3492 1.76
107a -7.7608 120a -0.0995 2.18
107a -7.7608 121a 0.0004 5.53
107a -7.7608 122a 0.1270 2.24
107a -7.7608 123a 0.2473 30.48
107a -7.7608 126a 0.5927 6.59
108a -7.4556 124a 0.4530 4.44
109a -7.3003 122a 0.1270 1.23
109a -7.3003 124a 0.4530 8.82
109a -7.3003 125a 0.5281 4.34

119 singlet∆E (eV): 7.29Osc. strength : 3.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.7608 123a 0.2473 2.01
108a -7.4556 126a 0.5927 1.78
110a -7.1797 125a 0.5281 1.58
111a -7.1390 122a 0.1270 1.46
111a -7.1390 124a 0.4530 1.89
111a -7.1390 125a 0.5281 43.93
111a -7.1390 127a 0.6965 17.94
111a -7.1390 130a 0.8218 15.4
111a -7.1390 132a 0.9969 3.58

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.7608 123a 0.2473 2.47
108a -7.4556 126a 0.5927 1.57
110a -7.1797 123a 0.2473 6.07
110a -7.1797 124a 0.4530 1.52
110a -7.1797 125a 0.5281 1.46
110a -7.1797 126a 0.5927 22.11
110a -7.1797 127a 0.6965 6.44
110a -7.1797 128a 0.7802 1.8
110a -7.1797 129a 0.7989 2.01
110a -7.1797 130a 0.8218 1.64

121 singlet∆E (eV): 7.32Osc. strength : 4.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.6707 115a -1.6652 17.84
101a -9.5742 115a -1.6652 27.16
101a -9.5742 117a -1.0532 6.88
101a -9.5742 118a -0.9480 1.42
102a -9.3536 115a -1.6652 3.75
102a -9.3536 117a -1.0532 2.06
103a -9.2889 115a -1.6652 1.47
103a -9.2889 116a -1.5922 3.78
103a -9.2889 118a -0.9480 1.69
104a -9.2633 116a -1.5922 5.21

122 singlet∆E (eV): 7.33Osc. strength : 4.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.6707 115a -1.6652 1.68
101a -9.5742 115a -1.6652 8.9
101a -9.5742 117a -1.0532 1.43
104a -9.2633 116a -1.5922 1.08
108a -7.4556 125a 0.5281 1.26
108a -7.4556 126a 0.5927 1.56
109a -7.3003 127a 0.6965 2.29
110a -7.1797 126a 0.5927 2.86
110a -7.1797 127a 0.6965 1.36
110a -7.1797 131a 0.9451 2.68

123 singlet∆E (eV): 7.33Osc. strength : 3.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -8.5667 119a -0.3699 1.16
108a -7.4556 120a -0.0995 1.72
108a -7.4556 123a 0.2473 5.51
108a -7.4556 125a 0.5281 20.03
108a -7.4556 126a 0.5927 21.66
109a -7.3003 126a 0.5927 13.37
109a -7.3003 129a 0.7989 1.94
110a -7.1797 131a 0.9451 3.07
111a -7.1390 130a 0.8218 2.26
112a -7.0470 125a 0.5281 1.22

124 singlet∆E (eV): 7.34Osc. strength : 8.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.6707 115a -1.6652 30.86
101a -9.5742 115a -1.6652 8.97
102a -9.3536 115a -1.6652 1
104a -9.2633 116a -1.5922 2.34
104a -9.2633 118a -0.9480 1.04
108a -7.4556 125a 0.5281 1.42
108a -7.4556 126a 0.5927 1.07
109a -7.3003 126a 0.5927 1.8
109a -7.3003 127a 0.6965 3.75
109a -7.3003 130a 0.8218 1.3

125 singlet∆E (eV): 7.35Osc. strength : 5.51E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.6707 115a -1.6652 30.83
100a -9.6707 116a -1.5922 1.03
101a -9.5742 115a -1.6652 7.36
104a -9.2633 116a -1.5922 3.23
104a -9.2633 118a -0.9480 1.52
108a -7.4556 126a 0.5927 1.34
109a -7.3003 123a 0.2473 1.13
109a -7.3003 126a 0.5927 1.88
109a -7.3003 127a 0.6965 6.37
109a -7.3003 130a 0.8218 1.8

126 singlet∆E (eV): 7.36Osc. strength : 2.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.6707 115a -1.6652 1.32
100a -9.6707 116a -1.5922 2.1
101a -9.5742 115a -1.6652 7.11
101a -9.5742 116a -1.5922 19.01
101a -9.5742 117a -1.0532 1.19
101a -9.5742 118a -0.9480 8.81
102a -9.3536 117a -1.0532 1.87
102a -9.3536 118a -0.9480 2.06
103a -9.2889 116a -1.5922 9.95
103a -9.2889 117a -1.0532 2.93

127 singlet∆E (eV): 7.37Osc. strength : 2.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.4556 124a 0.4530 1.29
109a -7.3003 126a 0.5927 1.58
110a -7.1797 124a 0.4530 2.75
110a -7.1797 125a 0.5281 1.31
110a -7.1797 126a 0.5927 20.4
110a -7.1797 127a 0.6965 2.23
110a -7.1797 128a 0.7802 1.84
110a -7.1797 129a 0.7989 3.82
110a -7.1797 130a 0.8218 1.08
110a -7.1797 131a 0.9451 43.34

128 singlet∆E (eV): 7.37Osc. strength : 1.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.5742 116a -1.5922 2.72
103a -9.2889 116a -1.5922 1.23
104a -9.2633 116a -1.5922 1.42
104a -9.2633 118a -0.9480 1.35
105a -8.7027 120a -0.0995 1.19
106a -8.5667 119a -0.3699 65.29
106a -8.5667 120a -0.0995 3.58
107a -7.7608 122a 0.1270 1.42
108a -7.4556 124a 0.4530 1.38
110a -7.1797 131a 0.9451 1.12

129 singlet∆E (eV): 7.38Osc. strength : 1.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.6707 116a -1.5922 53.23
100a -9.6707 117a -1.0532 3.34
101a -9.5742 116a -1.5922 2.09
101a -9.5742 117a -1.0532 6.3
102a -9.3536 117a -1.0532 3.94
103a -9.2889 117a -1.0532 9.21
103a -9.2889 118a -0.9480 2.51
104a -9.2633 116a -1.5922 2.63
104a -9.2633 117a -1.0532 2.91

130 singlet∆E (eV): 7.41Osc. strength : 2.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -8.5667 119a -0.3699 1.26
108a -7.4556 125a 0.5281 10.29
108a -7.4556 126a 0.5927 5.98
109a -7.3003 122a 0.1270 1.22
109a -7.3003 125a 0.5281 2.61
109a -7.3003 126a 0.5927 10.26
109a -7.3003 127a 0.6965 19.17
109a -7.3003 128a 0.7802 2.34
109a -7.3003 129a 0.7989 2.49
109a -7.3003 131a 0.9451 9.94

131 singlet∆E (eV): 7.43Osc. strength : 1.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.5742 117a -1.0532 1.24
102a -9.3536 117a -1.0532 1.89
103a -9.2889 117a -1.0532 1.78
107a -7.7608 124a 0.4530 3.43
107a -7.7608 125a 0.5281 1.76
107a -7.7608 128a 0.7802 2.94
107a -7.7608 132a 0.9969 1.58
108a -7.4556 124a 0.4530 5.77
108a -7.4556 125a 0.5281 6.87
108a -7.4556 127a 0.6965 1.42

132 singlet∆E (eV): 7.44Osc. strength : 3.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -10.5779 113a -2.3492 3.66
100a -9.6707 115a -1.6652 3.08
100a -9.6707 116a -1.5922 23.13
101a -9.5742 117a -1.0532 8.78
101a -9.5742 118a -0.9480 3.58
102a -9.3536 117a -1.0532 14.88
103a -9.2889 117a -1.0532 16.96
104a -9.2633 117a -1.0532 7.9
108a -7.4556 124a 0.4530 1.07
109a -7.3003 127a 0.6965 1.65

133 singlet∆E (eV): 7.47Osc. strength : 5.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.5742 116a -1.5922 1.23
101a -9.5742 117a -1.0532 1.06
101a -9.5742 118a -0.9480 1.25
102a -9.3536 118a -0.9480 4.97
103a -9.2889 118a -0.9480 1.18
105a -8.7027 119a -0.3699 21.11
105a -8.7027 120a -0.0995 2.44
106a -8.5667 120a -0.0995 1.01
107a -7.7608 124a 0.4530 3.06
107a -7.7608 126a 0.5927 1.21

134 singlet∆E (eV): 7.48Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -10.5779 113a -2.3492 3.43
101a -9.5742 116a -1.5922 2.07
101a -9.5742 117a -1.0532 1.25
101a -9.5742 118a -0.9480 4.29
102a -9.3536 118a -0.9480 21.07
103a -9.2889 118a -0.9480 6.17
104a -9.2633 118a -0.9480 2.36
105a -8.7027 119a -0.3699 9.59
107a -7.7608 124a 0.4530 1.7
107a -7.7608 125a 0.5281 1.52

135 singlet∆E (eV): 7.49Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -10.5779 113a -2.3492 6.44
99a -10.3927 114a -1.9792 1.6
101a -9.5742 116a -1.5922 2.11
101a -9.5742 117a -1.0532 1.67
101a -9.5742 118a -0.9480 2.73
102a -9.3536 117a -1.0532 3.84
102a -9.3536 118a -0.9480 13.61
103a -9.2889 117a -1.0532 9.97
103a -9.2889 118a -0.9480 1.95
104a -9.2633 117a -1.0532 3.26

136 singlet∆E (eV): 7.49Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -10.5779 113a -2.3492 23.77
99a -10.3927 114a -1.9792 2.4
100a -9.6707 116a -1.5922 1.96
101a -9.5742 117a -1.0532 2.93
101a -9.5742 118a -0.9480 1.61
102a -9.3536 117a -1.0532 21.22
102a -9.3536 118a -0.9480 5.79
103a -9.2889 117a -1.0532 10.36
103a -9.2889 118a -0.9480 3.42
104a -9.2633 117a -1.0532 3.38

137 singlet∆E (eV): 7.50Osc. strength : 2.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.7543 113a -2.3492 1.55
98a -10.5779 113a -2.3492 34.52
99a -10.3927 114a -1.9792 2.59
101a -9.5742 117a -1.0532 2.07
102a -9.3536 117a -1.0532 31.01
102a -9.3536 118a -0.9480 1.7
103a -9.2889 117a -1.0532 5.91
104a -9.2633 117a -1.0532 1.8
108a -7.4556 127a 0.6965 1.67
110a -7.1797 128a 0.7802 1.17

138 singlet∆E (eV): 7.50Osc. strength : 1.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -8.7027 119a -0.3699 18.52
105a -8.7027 120a -0.0995 1.32
108a -7.4556 126a 0.5927 5.16
108a -7.4556 127a 0.6965 6.05
108a -7.4556 130a 0.8218 1.31
109a -7.3003 126a 0.5927 4.46
109a -7.3003 129a 0.7989 3.95
109a -7.3003 130a 0.8218 2.56
109a -7.3003 131a 0.9451 21.32
112a -7.0470 126a 0.5927 1.19

139 singlet∆E (eV): 7.50Osc. strength : 7.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -10.5779 113a -2.3492 4.92
100a -9.6707 116a -1.5922 1.17
105a -8.7027 119a -0.3699 5.03
107a -7.7608 124a 0.4530 2.96
107a -7.7608 125a 0.5281 6.59
107a -7.7608 126a 0.5927 2.86
107a -7.7608 128a 0.7802 6.13
107a -7.7608 130a 0.8218 1.14
107a -7.7608 132a 0.9969 2.81
108a -7.4556 124a 0.4530 2.35

140 singlet∆E (eV): 7.51Osc. strength : 5.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -9.3536 117a -1.0532 1.04
110a -7.1797 126a 0.5927 1.38
111a -7.1390 124a 0.4530 1.25
111a -7.1390 126a 0.5927 11.94
111a -7.1390 127a 0.6965 2.21
111a -7.1390 128a 0.7802 4.22
111a -7.1390 130a 0.8218 7.04
111a -7.1390 131a 0.9451 41.16
111a -7.1390 133a 1.1664 6.55
111a -7.1390 134a 1.2724 3.36

141 singlet∆E (eV): 7.52Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.7608 124a 0.4530 16.3
107a -7.7608 126a 0.5927 1.14
107a -7.7608 128a 0.7802 4.05
107a -7.7608 132a 0.9969 3.1
109a -7.3003 129a 0.7989 4.5
110a -7.1797 125a 0.5281 2.7
110a -7.1797 126a 0.5927 5.35
110a -7.1797 127a 0.6965 3.34
110a -7.1797 128a 0.7802 13.26
110a -7.1797 129a 0.7989 3.39

142 singlet∆E (eV): 7.53Osc. strength : 1.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.7608 123a 0.2473 1.23
107a -7.7608 124a 0.4530 6.78
107a -7.7608 125a 0.5281 1.3
108a -7.4556 124a 0.4530 1.17
108a -7.4556 125a 0.5281 4.62
108a -7.4556 126a 0.5927 13.56
108a -7.4556 127a 0.6965 17.31
108a -7.4556 128a 0.7802 4.81
108a -7.4556 129a 0.7989 1.6
108a -7.4556 130a 0.8218 1.76

143 singlet∆E (eV): 7.54Osc. strength : 6.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.7608 124a 0.4530 8.26
107a -7.7608 125a 0.5281 14.11
107a -7.7608 128a 0.7802 1.65
107a -7.7608 130a 0.8218 2.02
108a -7.4556 126a 0.5927 1.7
109a -7.3003 126a 0.5927 1.58
109a -7.3003 128a 0.7802 4.05
110a -7.1797 128a 0.7802 2.75
111a -7.1390 126a 0.5927 1.84
111a -7.1390 127a 0.6965 3.54

144 singlet∆E (eV): 7.54Osc. strength : 6.22E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.7608 124a 0.4530 13.51
107a -7.7608 125a 0.5281 13.65
107a -7.7608 130a 0.8218 2.15
108a -7.4556 126a 0.5927 5.94
109a -7.3003 126a 0.5927 2.64
109a -7.3003 128a 0.7802 2.28
111a -7.1390 126a 0.5927 1.58
111a -7.1390 127a 0.6965 3.21
111a -7.1390 128a 0.7802 23.23
111a -7.1390 129a 0.7989 9.33

145 singlet∆E (eV): 7.55Osc. strength : 2.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -10.3927 114a -1.9792 1.38
107a -7.7608 124a 0.4530 10.6
107a -7.7608 125a 0.5281 1.41
108a -7.4556 124a 0.4530 2.86
108a -7.4556 127a 0.6965 3.15
108a -7.4556 128a 0.7802 3.74
109a -7.3003 125a 0.5281 3.6
109a -7.3003 126a 0.5927 1.58
109a -7.3003 128a 0.7802 23.18
109a -7.3003 129a 0.7989 1.46

146 singlet∆E (eV): 7.57Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -10.8472 113a -2.3492 3.65
98a -10.5779 113a -2.3492 2.5
99a -10.3927 114a -1.9792 40.85
107a -7.7608 126a 0.5927 1.13
108a -7.4556 127a 0.6965 12.09
108a -7.4556 130a 0.8218 5.63
109a -7.3003 130a 0.8218 1.29
109a -7.3003 131a 0.9451 1.25
111a -7.1390 132a 0.9969 1.01
112a -7.0470 132a 0.9969 2.46

147 singlet∆E (eV): 7.58Osc. strength : 9.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -10.8472 113a -2.3492 1.13
99a -10.3927 114a -1.9792 6.5
101a -9.5742 116a -1.5922 3.62
101a -9.5742 117a -1.0532 1.49
101a -9.5742 118a -0.9480 47.67
102a -9.3536 118a -0.9480 13.32
103a -9.2889 118a -0.9480 1.48
108a -7.4556 127a 0.6965 2.28
108a -7.4556 130a 0.8218 1.67
109a -7.3003 130a 0.8218 1.54

148 singlet∆E (eV): 7.59Osc. strength : 2.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -10.8472 113a -2.3492 2.6
97a -10.7543 113a -2.3492 2.12
98a -10.5779 113a -2.3492 4.65
99a -10.3927 114a -1.9792 23.14
101a -9.5742 116a -1.5922 1.2
101a -9.5742 118a -0.9480 12.47
102a -9.3536 118a -0.9480 4.86
107a -7.7608 125a 0.5281 1.8
107a -7.7608 126a 0.5927 1.1
108a -7.4556 127a 0.6965 7.93

149 singlet∆E (eV): 7.60Osc. strength : 1.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.4556 128a 0.7802 1.45
108a -7.4556 132a 0.9969 1.38
109a -7.3003 125a 0.5281 1.55
109a -7.3003 128a 0.7802 1.88
109a -7.3003 130a 0.8218 22.52
109a -7.3003 132a 0.9969 1.17
110a -7.1797 130a 0.8218 1.68
111a -7.1390 126a 0.5927 1.42
111a -7.1390 127a 0.6965 1.91
111a -7.1390 128a 0.7802 1.1

150 singlet∆E (eV): 7.60Osc. strength : 1.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.4556 127a 0.6965 3.07
110a -7.1797 128a 0.7802 10.43
110a -7.1797 129a 0.7989 15.54
110a -7.1797 130a 0.8218 38.16
110a -7.1797 132a 0.9969 11.42
110a -7.1797 136a 1.4730 2.4
110a -7.1797 137a 1.5594 1.89
110a -7.1797 139a 1.6563 3.56
111a -7.1390 130a 0.8218 1.09

151 singlet∆E (eV): 7.61Osc. strength : 2.23E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.7543 113a -2.3492 3.52
107a -7.7608 124a 0.4530 1.23
107a -7.7608 125a 0.5281 1.02
109a -7.3003 127a 0.6965 2.12
109a -7.3003 128a 0.7802 1.72
109a -7.3003 129a 0.7989 1.32
109a -7.3003 130a 0.8218 19.79
109a -7.3003 131a 0.9451 2.78
109a -7.3003 132a 0.9969 2.2
111a -7.1390 126a 0.5927 1.12

152 singlet∆E (eV): 7.63Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.6707 118a -0.9480 4.07
102a -9.3536 118a -0.9480 22.4
103a -9.2889 118a -0.9480 36.36
104a -9.2633 118a -0.9480 12.59
107a -7.7608 120a -0.0995 1.1
107a -7.7608 123a 0.2473 1.29
107a -7.7608 124a 0.4530 1.06
107a -7.7608 125a 0.5281 3.16
107a -7.7608 126a 0.5927 6.4

153 singlet∆E (eV): 7.64Osc. strength : 1.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.7543 113a -2.3492 2.53
108a -7.4556 128a 0.7802 3.93
108a -7.4556 129a 0.7989 2.19
108a -7.4556 130a 0.8218 1.12
109a -7.3003 127a 0.6965 5.14
109a -7.3003 128a 0.7802 5.08
109a -7.3003 129a 0.7989 28.26
109a -7.3003 130a 0.8218 5.14
109a -7.3003 131a 0.9451 1.07
110a -7.1797 127a 0.6965 1.23

154 singlet∆E (eV): 7.64Osc. strength : 4.01E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -9.2889 118a -0.9480 1.37
107a -7.7608 126a 0.5927 2.65
109a -7.3003 128a 0.7802 1.81
109a -7.3003 129a 0.7989 2.19
110a -7.1797 127a 0.6965 11.75
110a -7.1797 129a 0.7989 12.6
110a -7.1797 130a 0.8218 5.09
110a -7.1797 132a 0.9969 31.61
110a -7.1797 134a 1.2724 1.06
110a -7.1797 135a 1.3973 1.16

155 singlet∆E (eV): 7.65Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.7543 113a -2.3492 26.73
98a -10.5779 114a -1.9792 2.98
103a -9.2889 118a -0.9480 1.91
107a -7.7608 123a 0.2473 1.42
107a -7.7608 124a 0.4530 1.45
107a -7.7608 125a 0.5281 1.8
107a -7.7608 126a 0.5927 7.9
108a -7.4556 127a 0.6965 1.03
110a -7.1797 127a 0.6965 1.15
110a -7.1797 132a 0.9969 4.38

156 singlet∆E (eV): 7.65Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.7543 113a -2.3492 15.16
98a -10.5779 114a -1.9792 2.81
102a -9.3536 118a -0.9480 2.02
103a -9.2889 118a -0.9480 5.9
104a -9.2633 118a -0.9480 1.83
107a -7.7608 120a -0.0995 1.44
107a -7.7608 123a 0.2473 3.79
107a -7.7608 124a 0.4530 3.51
107a -7.7608 125a 0.5281 7.26
107a -7.7608 126a 0.5927 18.23

157 singlet∆E (eV): 7.65Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.7543 113a -2.3492 24.92
98a -10.5779 114a -1.9792 3.91
108a -7.4556 128a 0.7802 1.79
110a -7.1797 132a 0.9969 1.02
111a -7.1390 129a 0.7989 10.23
111a -7.1390 130a 0.8218 2.74
111a -7.1390 131a 0.9451 2.42
111a -7.1390 132a 0.9969 11.45
111a -7.1390 133a 1.1664 9.96
111a -7.1390 134a 1.2724 2.98

158 singlet∆E (eV): 7.67Osc. strength : 6.17E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.7608 124a 0.4530 1.2
107a -7.7608 125a 0.5281 1.81
107a -7.7608 126a 0.5927 2.75
108a -7.4556 124a 0.4530 3.35
108a -7.4556 127a 0.6965 8.45
108a -7.4556 128a 0.7802 1.31
108a -7.4556 130a 0.8218 27.48
108a -7.4556 131a 0.9451 5.38
108a -7.4556 132a 0.9969 5.36
108a -7.4556 133a 1.1664 2.62

159 singlet∆E (eV): 7.69Osc. strength : 9.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -10.5779 115a -1.6652 1.76
100a -9.6707 117a -1.0532 3.12
107a -7.7608 124a 0.4530 1.13
108a -7.4556 127a 0.6965 1.28
108a -7.4556 128a 0.7802 1.88
108a -7.4556 130a 0.8218 7.89
108a -7.4556 131a 0.9451 2.49
108a -7.4556 132a 0.9969 10.65
108a -7.4556 133a 1.1664 1.25
109a -7.3003 124a 0.4530 1.07

160 singlet∆E (eV): 7.71Osc. strength : 4.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.0751 113a -2.3492 6.7
96a -10.8472 113a -2.3492 38.62
97a -10.7543 113a -2.3492 1.59
98a -10.5779 114a -1.9792 2.96
99a -10.3927 114a -1.9792 4.14
100a -9.6707 117a -1.0532 20.17
103a -9.2889 117a -1.0532 1.84
109a -7.3003 131a 0.9451 1.42
112a -7.0470 134a 1.2724 4.07
112a -7.0470 135a 1.3973 2.19

161 singlet∆E (eV): 7.73Osc. strength : 2.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.7543 113a -2.3492 1.12
98a -10.5779 114a -1.9792 1.94
99a -10.3927 115a -1.6652 1.39
100a -9.6707 117a -1.0532 10.24
106a -8.5667 120a -0.0995 4.27
108a -7.4556 127a 0.6965 2.65
108a -7.4556 132a 0.9969 1.46
109a -7.3003 125a 0.5281 1.4
109a -7.3003 130a 0.8218 2.71
109a -7.3003 131a 0.9451 6.81

162 singlet∆E (eV): 7.74Osc. strength : 5.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -10.5779 114a -1.9792 1.18
105a -8.7027 119a -0.3699 2.26
105a -8.7027 120a -0.0995 2.14
106a -8.5667 119a -0.3699 3.74
106a -8.5667 120a -0.0995 48.48
106a -8.5667 122a 0.1270 2.69
107a -7.7608 126a 0.5927 1.55
108a -7.4556 128a 0.7802 2.78
108a -7.4556 129a 0.7989 2.67
108a -7.4556 131a 0.9451 4.22

163 singlet∆E (eV): 7.74Osc. strength : 2.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.6707 117a -1.0532 4.43
106a -8.5667 120a -0.0995 10.21
108a -7.4556 128a 0.7802 4
108a -7.4556 129a 0.7989 8.12
108a -7.4556 130a 0.8218 1.72
108a -7.4556 131a 0.9451 13.34
108a -7.4556 133a 1.1664 11.85
108a -7.4556 134a 1.2724 2.42
108a -7.4556 136a 1.4730 1.67
108a -7.4556 139a 1.6563 1.63

164 singlet∆E (eV): 7.75Osc. strength : 4.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.0751 113a -2.3492 6.55
96a -10.8472 113a -2.3492 22.39
99a -10.3927 114a -1.9792 1.34
99a -10.3927 116a -1.5922 1.2
100a -9.6707 117a -1.0532 36.76
103a -9.2889 117a -1.0532 1.95
106a -8.5667 121a 0.0004 1.29
108a -7.4556 128a 0.7802 1.02
108a -7.4556 129a 0.7989 1.08
112a -7.0470 134a 1.2724 1.34

165 singlet∆E (eV): 7.76Osc. strength : 4.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.0751 113a -2.3492 1.35
98a -10.5779 114a -1.9792 13.33
98a -10.5779 115a -1.6652 1.28
99a -10.3927 115a -1.6652 1.21
106a -8.5667 120a -0.0995 2.15
108a -7.4556 128a 0.7802 1.27
109a -7.3003 127a 0.6965 1.14
109a -7.3003 132a 0.9969 3.56
110a -7.1797 125a 0.5281 2.38
110a -7.1797 130a 0.8218 1.84

166 singlet∆E (eV): 7.78Osc. strength : 3.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -10.8472 113a -2.3492 1.09
97a -10.7543 113a -2.3492 3.25
98a -10.5779 114a -1.9792 17.77
98a -10.5779 115a -1.6652 1.5
98a -10.5779 116a -1.5922 1.98
99a -10.3927 115a -1.6652 5.26
99a -10.3927 116a -1.5922 3.61
100a -9.6707 117a -1.0532 2.69
106a -8.5667 121a 0.0004 3.99
109a -7.3003 131a 0.9451 1.39

167 singlet∆E (eV): 7.79Osc. strength : 8.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -10.5779 114a -1.9792 3.87
100a -9.6707 118a -0.9480 2.62
106a -8.5667 121a 0.0004 19.49
106a -8.5667 122a 0.1270 1.91
107a -7.7608 125a 0.5281 1.97
107a -7.7608 126a 0.5927 7.02
107a -7.7608 127a 0.6965 2.76
107a -7.7608 128a 0.7802 2.24
107a -7.7608 129a 0.7989 1.68
107a -7.7608 130a 0.8218 4.54

168 singlet∆E (eV): 7.80Osc. strength : 2.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.0751 113a -2.3492 1.57
98a -10.5779 114a -1.9792 10.6
100a -9.6707 118a -0.9480 3.93
106a -8.5667 121a 0.0004 7.07
107a -7.7608 127a 0.6965 1.28
108a -7.4556 128a 0.7802 1.87
108a -7.4556 129a 0.7989 10.77
108a -7.4556 133a 1.1664 1.49
109a -7.3003 132a 0.9969 1.55
110a -7.1797 125a 0.5281 1.32

169 singlet∆E (eV): 7.80Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.0751 113a -2.3492 1.36
98a -10.5779 114a -1.9792 4.09
106a -8.5667 121a 0.0004 3.47
108a -7.4556 126a 0.5927 1.83
108a -7.4556 128a 0.7802 13.05
108a -7.4556 129a 0.7989 42
108a -7.4556 131a 0.9451 9.09
108a -7.4556 132a 0.9969 3.95
109a -7.3003 129a 0.7989 1.21
110a -7.1797 133a 1.1664 1.18

170 singlet∆E (eV): 7.82Osc. strength : 8.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -8.7027 121a 0.0004 1.57
106a -8.5667 121a 0.0004 9.3
106a -8.5667 122a 0.1270 1.13
107a -7.7608 125a 0.5281 3.48
107a -7.7608 126a 0.5927 4.7
107a -7.7608 128a 0.7802 3.8
107a -7.7608 129a 0.7989 1.32
107a -7.7608 130a 0.8218 1.1
108a -7.4556 127a 0.6965 2.84
108a -7.4556 128a 0.7802 1.99

171 singlet∆E (eV): 7.82Osc. strength : 8.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -8.7027 121a 0.0004 1.36
106a -8.5667 121a 0.0004 12.13
107a -7.7608 125a 0.5281 2.14
107a -7.7608 126a 0.5927 2.62
107a -7.7608 128a 0.7802 2.76
107a -7.7608 129a 0.7989 1.05
108a -7.4556 127a 0.6965 2.44
108a -7.4556 128a 0.7802 3.31
108a -7.4556 129a 0.7989 1.18
108a -7.4556 130a 0.8218 6.22

172 singlet∆E (eV): 7.82Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -10.5779 114a -1.9792 2.47
99a -10.3927 116a -1.5922 2.14
106a -8.5667 121a 0.0004 2.3
108a -7.4556 129a 0.7989 3.11
108a -7.4556 130a 0.8218 1.64
108a -7.4556 132a 0.9969 4
108a -7.4556 133a 1.1664 4.09
109a -7.3003 132a 0.9969 1.26
111a -7.1390 130a 0.8218 1.17
111a -7.1390 131a 0.9451 5.02

173 singlet∆E (eV): 7.83Osc. strength : 5.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.6707 118a -0.9480 18.79
103a -9.2889 118a -0.9480 1.77
106a -8.5667 120a -0.0995 1.66
106a -8.5667 121a 0.0004 2.94
107a -7.7608 127a 0.6965 9.72
107a -7.7608 130a 0.8218 3.35
108a -7.4556 131a 0.9451 3.84
109a -7.3003 132a 0.9969 2.01
109a -7.3003 133a 1.1664 1.2
110a -7.1797 129a 0.7989 1.23

174 singlet∆E (eV): 7.84Osc. strength : 5.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -10.5779 114a -1.9792 1.85
100a -9.6707 118a -0.9480 8.39
107a -7.7608 124a 0.4530 1.48
107a -7.7608 125a 0.5281 3.11
107a -7.7608 126a 0.5927 2.51
107a -7.7608 127a 0.6965 8.36
107a -7.7608 128a 0.7802 3.24
108a -7.4556 129a 0.7989 1.89
108a -7.4556 131a 0.9451 2.67
108a -7.4556 132a 0.9969 2.37

175 singlet∆E (eV): 7.85Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.0751 113a -2.3492 1.68
105a -8.7027 120a -0.0995 7.8
106a -8.5667 121a 0.0004 1.24
107a -7.7608 127a 0.6965 1.7
107a -7.7608 128a 0.7802 2.21
108a -7.4556 127a 0.6965 2.06
108a -7.4556 128a 0.7802 3.35
108a -7.4556 130a 0.8218 1.06
108a -7.4556 132a 0.9969 22.11
109a -7.3003 128a 0.7802 1.48

176 singlet∆E (eV): 7.85Osc. strength : 2.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -10.5779 115a -1.6652 1.64
99a -10.3927 116a -1.5922 2.73
100a -9.6707 118a -0.9480 3.13
106a -8.5667 120a -0.0995 1.04
107a -7.7608 124a 0.4530 1.5
107a -7.7608 125a 0.5281 5.39
107a -7.7608 126a 0.5927 3.05
107a -7.7608 127a 0.6965 5.34
107a -7.7608 128a 0.7802 6.58
107a -7.7608 129a 0.7989 1.55

177 singlet∆E (eV): 7.87Osc. strength : 2.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.0751 113a -2.3492 1.79
98a -10.5779 115a -1.6652 2.4
99a -10.3927 116a -1.5922 8.55
100a -9.6707 118a -0.9480 1.31
105a -8.7027 119a -0.3699 4.65
105a -8.7027 120a -0.0995 30.45
105a -8.7027 122a 0.1270 1.66
106a -8.5667 120a -0.0995 1.42
106a -8.5667 122a 0.1270 1.6
108a -7.4556 128a 0.7802 1.68

178 singlet∆E (eV): 7.88Osc. strength : 2.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.0751 113a -2.3492 9.29
96a -10.8472 113a -2.3492 2.02
96a -10.8472 114a -1.9792 1.24
97a -10.7543 114a -1.9792 2.16
98a -10.5779 115a -1.6652 4.57
99a -10.3927 116a -1.5922 13.55
100a -9.6707 118a -0.9480 5.11
105a -8.7027 119a -0.3699 2.31
105a -8.7027 120a -0.0995 12.78
106a -8.5667 120a -0.0995 2.05

179 singlet∆E (eV): 7.90Osc. strength : 4.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.0751 113a -2.3492 9.33
96a -10.8472 113a -2.3492 2.38
96a -10.8472 114a -1.9792 1.82
100a -9.6707 118a -0.9480 13.27
105a -8.7027 120a -0.0995 2.92
106a -8.5667 122a 0.1270 2.6
107a -7.7608 127a 0.6965 23.83
107a -7.7608 130a 0.8218 8.72
108a -7.4556 131a 0.9451 1.67
108a -7.4556 133a 1.1664 3.69

180 singlet∆E (eV): 7.91Osc. strength : 2.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.0751 113a -2.3492 7.23
96a -10.8472 113a -2.3492 1.88
98a -10.5779 114a -1.9792 3.25
98a -10.5779 115a -1.6652 1.74
99a -10.3927 115a -1.6652 3.7
105a -8.7027 120a -0.0995 3.37
106a -8.5667 121a 0.0004 1.67
108a -7.4556 133a 1.1664 7.12
109a -7.3003 133a 1.1664 6.27
109a -7.3003 135a 1.3973 2.36

181 singlet∆E (eV): 7.91Osc. strength : 6.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.0751 113a -2.3492 1.18
96a -10.8472 113a -2.3492 1.29
98a -10.5779 114a -1.9792 3.11
98a -10.5779 115a -1.6652 2.41
99a -10.3927 115a -1.6652 6.33
100a -9.6707 118a -0.9480 1.74
108a -7.4556 133a 1.1664 1.34
110a -7.1797 132a 0.9969 11.11
110a -7.1797 133a 1.1664 3.23
110a -7.1797 134a 1.2724 1.38

182 singlet∆E (eV): 7.92Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.0751 113a -2.3492 3.93
100a -9.6707 118a -0.9480 6.37
105a -8.7027 120a -0.0995 1.63
107a -7.7608 127a 0.6965 5.48
108a -7.4556 131a 0.9451 1.01
108a -7.4556 133a 1.1664 2.78
109a -7.3003 133a 1.1664 2.75
109a -7.3003 135a 1.3973 1.48
111a -7.1390 131a 0.9451 2.98
111a -7.1390 133a 1.1664 2.21

183 singlet∆E (eV): 7.93Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.0751 113a -2.3492 19.72
96a -10.8472 113a -2.3492 4.08
100a -9.6707 118a -0.9480 9.75
105a -8.7027 120a -0.0995 1.4
107a -7.7608 127a 0.6965 6.22
108a -7.4556 131a 0.9451 1.47
108a -7.4556 133a 1.1664 4.17
109a -7.3003 133a 1.1664 1.54
111a -7.1390 131a 0.9451 1.55
111a -7.1390 133a 1.1664 2

184 singlet∆E (eV): 7.93Osc. strength : 6.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.0751 113a -2.3492 6.43
96a -10.8472 113a -2.3492 1.28
97a -10.7543 114a -1.9792 3.59
98a -10.5779 114a -1.9792 1.02
98a -10.5779 115a -1.6652 1.81
99a -10.3927 115a -1.6652 5.13
99a -10.3927 116a -1.5922 2.76
105a -8.7027 120a -0.0995 3.23
106a -8.5667 122a 0.1270 1.52
108a -7.4556 132a 0.9969 2.12

185 singlet∆E (eV): 7.95Osc. strength : 2.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.7543 114a -1.9792 19.05
97a -10.7543 117a -1.0532 1.02
98a -10.5779 114a -1.9792 1.97
99a -10.3927 115a -1.6652 6.2
105a -8.7027 121a 0.0004 2.83
105a -8.7027 122a 0.1270 1.27
106a -8.5667 121a 0.0004 1.6
106a -8.5667 122a 0.1270 1.1
106a -8.5667 123a 0.2473 1.98
107a -7.7608 127a 0.6965 2.44

186 singlet∆E (eV): 7.95Osc. strength : 4.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.7543 114a -1.9792 5.62
98a -10.5779 114a -1.9792 1.41
99a -10.3927 115a -1.6652 5.58
104a -9.2633 119a -0.3699 1.49
104a -9.2633 120a -0.0995 2.05
104a -9.2633 121a 0.0004 3.37
104a -9.2633 123a 0.2473 1.55
105a -8.7027 121a 0.0004 14.47
105a -8.7027 122a 0.1270 1.87
106a -8.5667 121a 0.0004 9.38

187 singlet∆E (eV): 7.96Osc. strength : 6.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.0751 113a -2.3492 1.16
96a -10.8472 113a -2.3492 1.44
97a -10.7543 114a -1.9792 18.85
97a -10.7543 117a -1.0532 1.19
105a -8.7027 121a 0.0004 1.72
106a -8.5667 121a 0.0004 1.03
106a -8.5667 122a 0.1270 2.95
108a -7.4556 131a 0.9451 2.44
108a -7.4556 132a 0.9969 2.66
108a -7.4556 133a 1.1664 2.84

188 singlet∆E (eV): 7.98Osc. strength : 3.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.7543 114a -1.9792 3.63
105a -8.7027 120a -0.0995 1.44
105a -8.7027 121a 0.0004 2.4
106a -8.5667 121a 0.0004 2.64
106a -8.5667 122a 0.1270 3.55
107a -7.7608 124a 0.4530 3.2
107a -7.7608 127a 0.6965 3.75
107a -7.7608 130a 0.8218 19.4
107a -7.7608 131a 0.9451 6.12
107a -7.7608 132a 0.9969 9.01

189 singlet∆E (eV): 7.98Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.7543 114a -1.9792 1.42
99a -10.3927 115a -1.6652 3.43
105a -8.7027 120a -0.0995 2.1
105a -8.7027 121a 0.0004 30.5
105a -8.7027 123a 0.2473 1.83
106a -8.5667 122a 0.1270 7.14
108a -7.4556 134a 1.2724 4.15
109a -7.3003 133a 1.1664 2.89
109a -7.3003 134a 1.2724 6.86
109a -7.3003 135a 1.3973 1.37

190 singlet∆E (eV): 7.98Osc. strength : 2.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.7543 114a -1.9792 4.51
99a -10.3927 115a -1.6652 4.67
105a -8.7027 121a 0.0004 5.15
106a -8.5667 122a 0.1270 15.16
107a -7.7608 130a 0.8218 5.23
107a -7.7608 132a 0.9969 1.32
107a -7.7608 133a 1.1664 2.01
108a -7.4556 133a 1.1664 1.32
109a -7.3003 135a 1.3973 1.25
110a -7.1797 131a 0.9451 1.41

191 singlet∆E (eV): 8.00Osc. strength : 5.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.7543 114a -1.9792 7.26
99a -10.3927 115a -1.6652 6.68
99a -10.3927 116a -1.5922 1.55
107a -7.7608 127a 0.6965 1.08
107a -7.7608 130a 0.8218 1.51
107a -7.7608 131a 0.9451 1.36
107a -7.7608 132a 0.9969 1.08
108a -7.4556 133a 1.1664 2.73
108a -7.4556 134a 1.2724 3.1
109a -7.3003 134a 1.2724 4.75

192 singlet∆E (eV): 8.01Osc. strength : 7.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -9.2889 120a -0.0995 2.25
103a -9.2889 121a 0.0004 4.95
103a -9.2889 123a 0.2473 3.26
104a -9.2633 120a -0.0995 5.29
104a -9.2633 121a 0.0004 13.58
104a -9.2633 123a 0.2473 7.8
106a -8.5667 122a 0.1270 6.04
107a -7.7608 130a 0.8218 4.21
107a -7.7608 131a 0.9451 3.03
109a -7.3003 135a 1.3973 7.97

193 singlet∆E (eV): 8.01Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.0751 113a -2.3492 1.78
97a -10.7543 114a -1.9792 5.5
99a -10.3927 116a -1.5922 3.93
103a -9.2889 121a 0.0004 2.19
103a -9.2889 123a 0.2473 1.37
104a -9.2633 120a -0.0995 2.23
104a -9.2633 121a 0.0004 4.76
104a -9.2633 123a 0.2473 2.79
105a -8.7027 121a 0.0004 8.41
105a -8.7027 122a 0.1270 2.54

194 singlet∆E (eV): 8.02Osc. strength : 3.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.7543 114a -1.9792 3.62
99a -10.3927 116a -1.5922 1.91
103a -9.2889 119a -0.3699 2.39
104a -9.2633 121a 0.0004 2.25
105a -8.7027 122a 0.1270 1.25
106a -8.5667 122a 0.1270 2.76
109a -7.3003 134a 1.2724 4.74
109a -7.3003 135a 1.3973 7.14
109a -7.3003 138a 1.6077 1.03
111a -7.1390 133a 1.1664 3.58

195 singlet∆E (eV): 8.03Osc. strength : 3.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.7543 114a -1.9792 3.79
99a -10.3927 115a -1.6652 1.29
99a -10.3927 116a -1.5922 3.47
103a -9.2889 119a -0.3699 4.7
103a -9.2889 121a 0.0004 3.33
104a -9.2633 119a -0.3699 2.51
104a -9.2633 121a 0.0004 1.06
104a -9.2633 123a 0.2473 2.25
105a -8.7027 121a 0.0004 3.67
108a -7.4556 133a 1.1664 1.52

196 singlet∆E (eV): 8.03Osc. strength : 2.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.0751 114a -1.9792 2.28
96a -10.8472 114a -1.9792 7.55
99a -10.3927 115a -1.6652 3.85
103a -9.2889 119a -0.3699 2.55
104a -9.2633 119a -0.3699 1.97
105a -8.7027 121a 0.0004 1.88
105a -8.7027 122a 0.1270 6.09
105a -8.7027 123a 0.2473 1.4
107a -7.7608 133a 1.1664 2.17
108a -7.4556 134a 1.2724 19.58

197 singlet∆E (eV): 8.04Osc. strength : 4.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.0751 114a -1.9792 1.09
96a -10.8472 114a -1.9792 6.97
97a -10.7543 114a -1.9792 1.92
97a -10.7543 117a -1.0532 2.1
102a -9.3536 119a -0.3699 2.76
103a -9.2889 119a -0.3699 22.17
103a -9.2889 121a 0.0004 1.88
104a -9.2633 119a -0.3699 11.72
108a -7.4556 133a 1.1664 1.12
109a -7.3003 135a 1.3973 2.25

198 singlet∆E (eV): 8.05Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.0751 114a -1.9792 3.99
96a -10.8472 114a -1.9792 20.47
97a -10.7543 116a -1.5922 3.13
97a -10.7543 117a -1.0532 6.49
97a -10.7543 118a -0.9480 1.89
99a -10.3927 116a -1.5922 1.66
99a -10.3927 117a -1.0532 2.83
99a -10.3927 118a -0.9480 1.07
102a -9.3536 119a -0.3699 1.03
103a -9.2889 119a -0.3699 7.89

199 singlet∆E (eV): 8.06Osc. strength : 3.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.0751 114a -1.9792 2.43
96a -10.8472 114a -1.9792 4.18
97a -10.7543 116a -1.5922 1.27
97a -10.7543 117a -1.0532 2.47
97a -10.7543 118a -0.9480 1.09
99a -10.3927 115a -1.6652 1.83
99a -10.3927 116a -1.5922 1.4
99a -10.3927 117a -1.0532 1.11
103a -9.2889 119a -0.3699 3.67
104a -9.2633 119a -0.3699 2.74

200 singlet∆E (eV): 8.06Osc. strength : 5.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.7543 114a -1.9792 1.61
97a -10.7543 116a -1.5922 2.32
97a -10.7543 117a -1.0532 3.92
97a -10.7543 118a -0.9480 2.28
98a -10.5779 115a -1.6652 1.5
99a -10.3927 115a -1.6652 1.72
99a -10.3927 116a -1.5922 2.82
99a -10.3927 117a -1.0532 2.12
99a -10.3927 118a -0.9480 1.09
105a -8.7027 122a 0.1270 1.41

Final results

Total Energy -2773.97681862 Eh
Final Single Point Energy -2773.90537415
CPCM Dielectric -0.39013348 Eh
Nuclear Repulsion 3246.94229534 Eh

Report data Creative Commons License
This HTML file Creative Commons License