GENERAL INFO

Title: /Principal_dataset/3g 3g-f-cation_dmso__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328759
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H15ClN6O2S2
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 1.647203
S2 C20 1.648637
H3 C11 1.083646
N4 C23 1.441801
N4 H41 1.028670
N4 H27 1.025377
N4 H28 1.061265
N5 C17 1.437829
N5 H40 1.027585
N5 H30 1.025811
N5 H29 1.068125
O6 C26 1.230948
O7 C16 1.230432
C8 C15 1.510882
C8 H31 1.091567
C8 C12 1.515271
C8 C25 1.504773
C9 C10 1.385534
C9 H32 1.083482
C9 C11 1.384741
C10 H33 1.081125
C10 C12 1.390540
C11 C13 1.384850
C12 C14 1.398060
C13 H34 1.082957
C13 C14 1.384375
C14 Cl35 1.734757
C15 C16 1.448603
C15 C17 1.347810
C16 N18 1.369002
C17 N19 1.351838
N18 H39 1.014678
N18 C20 1.359731
N19 H38 1.015751
N19 C20 1.360886
N21 C23 1.348373
N21 H37 1.015704
N21 C22 1.363049
C22 N24 1.359106
C23 C25 1.351538
N24 C26 1.370297
N24 H36 1.014768
C25 C26 1.444829

Solvation input

CPCM Dielectric -0.36633471Eh

Parameters:
Epsilon 46.8260
Refrac 1.4170
Epsilon function type CPCM

Radii (Å):
S 2.4900
H 1.2000
N 1.8900
O 2.2940
C 1.8500
Cl 2.3800

Total SCF energy

Value Units
Total Energy -2314.52697762 Eh
Nuclear Repulsion 2946.34971353 Eh
Electronic Energy -5260.87669115 Eh
One Electron Energy -8981.78848026 Eh
Two Electron Energy 3720.91178911 Eh
Potential Energy -4621.25504139 Eh
Kinetic Energy 2306.72806377 Eh
Virial Ratio 2.00338094

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 9.48914 -7.71613 1.77301
y 2.02218 -3.06327 -1.04109
z 4.60039 -3.60442 0.99596
μ [Debye] 5.80698

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root Spin Total energy (au) ∆E (eV) ∆E (cm-1) nm osc. strength Transition dipole moment
x y z Total
GS Singlet -85.058505 0.00 0 0.0000
1 singlet -84.924016 3.66 29517 338.794 2.50E-04 2.39E-02 -1.59E-03 -4.70E-02 5.28E-02
2 singlet -84.922993 3.69 29741 336.237 8.74E-05 2.80E-02 -6.83E-03 1.14E-02 3.11E-02
3 singlet -84.913381 3.95 31851 313.966 3.00E-01 -1.43 8.92E-01 4.91E-01 1.76
4 singlet -84.906897 4.13 33274 300.539 3.30E-02 1.85E-01 -6.17E-02 5.36E-01 5.71E-01
5 singlet -84.905823 4.15 33510 298.424 1.36E-03 -7.46E-02 2.57E-02 -8.44E-02 1.15E-01
6 singlet -84.904439 4.19 33813 295.744 4.79E-04 2.10E-02 -3.86E-02 5.23E-02 6.83E-02
7 singlet -84.902930 4.23 34145 292.875 3.43E-03 6.67E-02 -8.46E-02 -1.46E-01 1.81E-01
8 singlet -84.899958 4.31 34797 287.385 7.10E-03 -2.13E-01 -6.66E-02 -1.31E-01 2.59E-01
9 singlet -84.894695 4.46 35952 278.151 3.90E-04 5.28E-02 2.67E-02 -8.55E-03 5.98E-02
10 singlet -84.893485 4.49 36217 276.113 7.36E-02 -7.57E-01 3.63E-02 3.06E-01 8.18E-01
11 singlet -84.891059 4.56 36750 272.112 8.68E-03 -2.51E-01 7.51E-02 9.46E-02 2.78E-01
12 singlet -84.890004 4.59 36982 270.408 1.73E-02 3.05E-01 -8.45E-02 -2.33E-01 3.93E-01
13 singlet -84.889073 4.61 37186 268.923 1.77E-02 3.77E-01 -7.20E-02 -9.83E-02 3.96E-01
14 singlet -84.883749 4.76 38354 260.729 4.53E-01 1.88 -3.73E-01 -4.54E-01 1.97
15 singlet -84.878363 4.90 39536 252.934 2.30E-01 -9.51E-01 2.64E-01 -9.72E-01 1.38
16 singlet -84.877075 4.94 39819 251.138 7.51E-02 7.49E-01 -2.41E-01 -4.44E-02 7.88E-01
17 singlet -84.874878 5.00 40301 248.134 3.93E-03 -8.79E-02 -5.30E-03 -1.56E-01 1.79E-01
18 singlet -84.873920 5.02 40512 246.846 1.74E-01 2.26E-01 -9.81E-02 1.16 1.19
19 singlet -84.871872 5.08 40961 244.137 1.21E-01 -6.78E-01 2.10E-01 6.87E-01 9.88E-01
20 singlet -84.871274 5.09 41092 243.357 6.04E-03 1.88E-01 -4.37E-02 1.05E-01 2.20E-01
21 singlet -84.870928 5.10 41168 242.908 2.78E-01 3.11E-01 -2.62E-02 -1.45 1.49
22 singlet -84.868991 5.16 41593 240.426 1.54E-01 1.04 -3.67E-01 -1.91E-02 1.10
23 singlet -84.861813 5.35 43169 231.652 1.67E-03 -7.00E-02 -8.76E-02 -1.36E-02 1.13E-01
24 singlet -84.860524 5.39 43452 230.143 3.33E-03 -1.18E-01 7.23E-02 -7.74E-02 1.58E-01
25 singlet -84.859068 5.43 43771 228.463 1.03E-02 7.68E-02 1.81E-01 -1.96E-01 2.78E-01
26 singlet -84.855629 5.52 44526 224.591 1.54E-02 1.34E-01 -2.76E-01 -1.40E-01 3.38E-01
27 singlet -84.855238 5.53 44612 224.158 1.18E-02 5.24E-02 1.38E-01 2.55E-01 2.95E-01
28 singlet -84.853332 5.58 45030 222.076 6.71E-03 -8.69E-02 1.39E-01 1.48E-01 2.21E-01
29 singlet -84.852969 5.59 45110 221.684 1.76E-03 1.86E-02 6.82E-02 8.88E-02 1.13E-01
30 singlet -84.852570 5.60 45197 221.255 4.73E-03 1.42E-01 -3.23E-02 1.14E-01 1.85E-01
31 singlet -84.847782 5.73 46248 216.227 5.40E-03 -1.21E-01 6.85E-02 -1.37E-01 1.96E-01
32 singlet -84.846493 5.77 46531 214.913 8.59E-03 -3.70E-02 -2.43E-01 1.02E-02 2.46E-01
33 singlet -84.844850 5.81 46892 213.260 1.90E-02 5.35E-02 -1.80E-01 3.13E-01 3.65E-01
34 singlet -84.843632 5.85 47159 212.051 3.67E-03 -2.06E-02 1.37E-01 7.96E-02 1.60E-01
35 singlet -84.843391 5.85 47212 211.813 2.39E-02 -3.07E-01 1.07E-01 2.46E-01 4.08E-01
36 singlet -84.842250 5.88 47462 210.695 5.60E-03 -1.02E-01 8.65E-02 1.44E-01 1.97E-01
37 singlet -84.841722 5.90 47578 210.183 1.04E-02 5.91E-02 -1.36E-01 -2.23E-01 2.68E-01
38 singlet -84.840744 5.93 47793 209.239 9.38E-03 -9.35E-02 -1.73E-01 1.60E-01 2.54E-01
39 singlet -84.840459 5.93 47855 208.965 4.43E-02 -1.86E-01 -5.19E-01 6.32E-03 5.52E-01
40 singlet -84.839571 5.96 48050 208.117 1.88E-02 -2.09E-01 -2.50E-01 -1.50E-01 3.59E-01
41 singlet -84.838351 5.99 48318 206.964 3.56E-02 -3.20E-01 -1.48E-01 -3.44E-01 4.92E-01
42 singlet -84.837731 6.01 48454 206.383 6.68E-02 4.09E-01 5.31E-01 -5.92E-02 6.74E-01
43 singlet -84.837398 6.02 48527 206.072 4.44E-02 5.23E-01 1.64E-01 -1.08E-02 5.49E-01
44 singlet -84.836095 6.05 48813 204.864 1.57E-02 1.03E-01 -2.47E-01 1.84E-01 3.25E-01
45 singlet -84.834956 6.08 49063 203.821 1.31E-02 -2.46E-01 1.63E-01 1.86E-02 2.96E-01
46 singlet -84.832885 6.14 49518 201.950 3.37E-02 4.39E-01 3.47E-02 -1.71E-01 4.73E-01
47 singlet -84.830287 6.21 50088 199.651 6.81E-02 2.63E-01 -5.51E-01 -2.72E-01 6.69E-01
48 singlet -84.829952 6.22 50161 199.359 8.26E-04 -4.77E-02 4.59E-02 3.22E-02 7.36E-02
49 singlet -84.829012 6.24 50368 198.542 1.40E-02 1.00E-01 -2.86E-01 -1.00E-02 3.03E-01
50 singlet -84.827734 6.28 50648 197.442 7.29E-02 -2.61E-01 6.13E-01 -1.70E-01 6.88E-01
51 singlet -84.824707 6.36 51313 194.886 9.92E-03 -2.26E-01 -8.36E-02 7.19E-02 2.52E-01
52 singlet -84.823774 6.39 51517 194.112 2.63E-01 -5.86E-01 1.04 4.90E-01 1.29
53 singlet -84.823345 6.40 51611 193.757 4.30E-02 -2.14E-01 4.34E-01 1.99E-01 5.24E-01
54 singlet -84.823199 6.40 51644 193.637 2.79E-04 1.86E-03 6.57E-03 4.16E-02 4.21E-02
55 singlet -84.822391 6.42 51821 192.975 3.45E-02 2.00E-01 4.02E-01 1.32E-01 4.68E-01
56 singlet -84.821328 6.45 52054 192.110 1.30E-02 1.76E-01 -1.81E-01 -1.37E-01 2.87E-01
57 singlet -84.820893 6.47 52150 191.758 9.17E-03 -1.55E-01 1.73E-01 -6.20E-02 2.40E-01
58 singlet -84.820439 6.48 52249 191.392 3.57E-02 3.09E-02 4.59E-01 1.17E-01 4.74E-01
59 singlet -84.820037 6.49 52338 191.069 6.17E-02 2.85E-01 -4.94E-01 -2.49E-01 6.23E-01
60 singlet -84.819633 6.50 52426 190.747 1.57E-02 1.83E-01 -2.49E-01 -5.44E-02 3.14E-01
61 singlet -84.817152 6.57 52971 188.786 1.74E-02 -2.03E-01 2.52E-01 5.79E-02 3.29E-01
62 singlet -84.816228 6.59 53173 188.066 3.19E-02 -6.17E-02 4.38E-01 -4.00E-02 4.44E-01
63 singlet -84.815495 6.61 53334 187.499 2.86E-02 3.94E-01 -5.40E-02 1.34E-01 4.20E-01
64 singlet -84.815171 6.62 53405 187.249 8.37E-02 3.79E-01 -3.48E-01 -5.01E-01 7.18E-01
65 singlet -84.814943 6.63 53455 187.074 2.28E-02 8.70E-04 1.47E-01 3.44E-01 3.74E-01
66 singlet -84.813613 6.66 53747 186.057 5.73E-02 -2.81E-01 -1.33E-01 5.03E-01 5.92E-01
67 singlet -84.812962 6.68 53890 185.564 1.13E-02 1.85E-02 2.20E-01 1.43E-01 2.63E-01
68 singlet -84.812042 6.71 54092 184.871 2.54E-03 8.68E-02 7.14E-02 5.34E-02 1.24E-01
69 singlet -84.811509 6.72 54209 184.473 3.09E-02 5.78E-03 7.98E-02 4.26E-01 4.33E-01
70 singlet -84.811279 6.73 54260 184.301 2.59E-02 2.74E-02 2.64E-01 2.94E-01 3.96E-01
71 singlet -84.810826 6.74 54359 183.964 3.48E-01 1.96E-01 4.63E-01 1.36 1.45
72 singlet -84.810759 6.74 54374 183.915 1.69E-01 -1.55E-01 -1.54E-01 -9.87E-01 1.01
73 singlet -84.809724 6.77 54601 183.149 5.87E-03 3.25E-02 1.77E-01 5.19E-02 1.88E-01
74 singlet -84.809219 6.78 54712 182.778 3.17E-02 -3.59E-01 -1.86E-01 -1.64E-01 4.37E-01
75 singlet -84.808409 6.81 54890 182.186 1.10E-01 6.56E-01 4.64E-01 1.34E-01 8.15E-01
76 singlet -84.808296 6.81 54914 182.104 1.11E-01 -6.23E-01 -4.10E-01 -3.32E-01 8.16E-01
77 singlet -84.807931 6.82 54994 181.839 2.65E-01 1.11 5.95E-01 -2.99E-02 1.26
78 singlet -84.806816 6.85 55239 181.033 3.13E-02 3.68E-01 -2.26E-02 2.24E-01 4.32E-01
79 singlet -84.805819 6.88 55458 180.318 5.85E-02 3.36E-01 9.93E-02 4.74E-01 5.89E-01
80 singlet -84.805051 6.90 55626 179.772 3.98E-02 -2.12E-01 -4.35E-01 2.95E-02 4.85E-01
81 singlet -84.803663 6.93 55931 178.793 1.54E-02 -2.05E-01 1.84E-01 -1.20E-01 3.01E-01
82 singlet -84.803236 6.95 56025 178.494 1.00E-02 -6.52E-02 -9.46E-02 -2.13E-01 2.42E-01
83 singlet -84.802969 6.95 56084 178.307 9.14E-04 -6.11E-02 3.66E-02 -1.68E-02 7.32E-02
84 singlet -84.802686 6.96 56146 178.110 1.46E-02 1.77E-01 -2.21E-01 7.52E-02 2.93E-01
85 singlet -84.802413 6.97 56205 177.921 6.86E-03 -3.55E-03 9.04E-02 -1.78E-01 2.00E-01
86 singlet -84.801408 7.00 56426 177.225 1.89E-02 3.27E-01 2.63E-02 5.29E-02 3.32E-01
87 singlet -84.801183 7.00 56475 177.070 2.86E-02 3.13E-01 -2.62E-01 -5.17E-03 4.08E-01
88 singlet -84.800935 7.01 56530 176.899 1.12E-03 -7.32E-02 -1.28E-02 -3.18E-02 8.08E-02
89 singlet -84.800437 7.02 56639 176.558 9.70E-03 -8.32E-02 -2.11E-01 6.86E-02 2.37E-01
90 singlet -84.799385 7.05 56870 175.841 9.69E-03 -4.58E-02 8.97E-02 -2.14E-01 2.36E-01
91 singlet -84.799259 7.05 56898 175.756 2.74E-02 2.67E-01 -6.66E-02 -2.87E-01 3.98E-01
92 singlet -84.799053 7.06 56943 175.616 6.94E-02 -3.31E-01 -4.41E-01 -3.10E-01 6.33E-01
93 singlet -84.798412 7.08 57084 175.183 2.42E-02 2.61E-01 2.51E-01 -9.00E-02 3.73E-01
94 singlet -84.798330 7.08 57102 175.128 1.04E-02 -1.67E-01 -1.07E-01 1.43E-01 2.44E-01
95 singlet -84.797707 7.10 57238 174.710 6.59E-02 -4.72E-01 8.63E-02 -3.85E-01 6.15E-01
96 singlet -84.796739 7.12 57451 174.064 3.20E-03 -8.90E-02 4.85E-02 8.99E-02 1.35E-01
97 singlet -84.796693 7.12 57461 174.033 1.92E-02 9.86E-02 2.26E-01 2.22E-01 3.32E-01
98 singlet -84.795993 7.14 57614 173.569 1.36E-02 -2.03E-01 -1.84E-01 5.30E-02 2.79E-01
99 singlet -84.795791 7.15 57659 173.436 1.49E-02 9.96E-02 2.71E-01 -4.03E-02 2.91E-01
100 singlet -84.795624 7.15 57695 173.326 2.76E-02 3.77E-01 1.09E-01 5.65E-02 3.97E-01
101 singlet -84.795422 7.16 57740 173.193 3.98E-03 4.42E-02 -1.39E-01 -3.70E-02 1.50E-01
102 singlet -84.794744 7.18 57889 172.748 1.01E-03 4.95E-02 5.66E-02 -9.76E-03 7.58E-02
103 singlet -84.794391 7.19 57966 172.516 1.28E-02 -2.20E-01 2.71E-02 1.54E-01 2.70E-01
104 singlet -84.793251 7.22 58216 171.775 3.07E-02 -3.70E-01 -1.61E-01 1.04E-01 4.17E-01
105 singlet -84.792926 7.23 58288 171.565 1.16E-02 -2.26E-01 1.07E-02 -1.20E-01 2.56E-01
106 singlet -84.792439 7.24 58394 171.251 2.50E-02 1.34E-01 -1.77E-01 -3.02E-01 3.75E-01
107 singlet -84.791924 7.25 58508 170.920 9.52E-03 5.19E-03 -1.45E-01 1.79E-01 2.31E-01
108 singlet -84.791413 7.27 58620 170.593 7.99E-03 1.13E-01 -1.06E-01 1.44E-01 2.11E-01
109 singlet -84.790857 7.28 58742 170.238 2.12E-02 2.64E-01 1.28E-02 -2.20E-01 3.44E-01
110 singlet -84.790824 7.28 58749 170.218 1.01E-03 2.41E-02 -5.04E-03 7.12E-02 7.53E-02
111 singlet -84.790438 7.29 58834 169.973 1.45E-02 -1.60E-02 2.73E-01 -7.96E-02 2.85E-01
112 singlet -84.790056 7.30 58917 169.731 5.79E-03 4.95E-02 -1.70E-01 -2.84E-02 1.79E-01
113 singlet -84.789874 7.31 58957 169.616 1.01E-02 -8.60E-03 -8.77E-02 2.21E-01 2.38E-01
114 singlet -84.788760 7.34 59202 168.915 2.23E-02 -4.41E-02 4.83E-02 3.46E-01 3.52E-01
115 singlet -84.788636 7.34 59229 168.837 1.83E-02 -3.07E-01 -8.59E-02 -1.39E-04 3.19E-01
116 singlet -84.787936 7.36 59383 168.401 1.27E-03 2.43E-02 7.95E-02 -1.13E-02 8.39E-02
117 singlet -84.787548 7.37 59468 168.160 1.75E-03 5.22E-02 -3.16E-03 8.36E-02 9.86E-02
118 singlet -84.786814 7.39 59629 167.706 5.23E-03 -6.02E-02 -1.52E-01 -4.46E-02 1.69E-01
119 singlet -84.786565 7.40 59684 167.552 6.73E-03 1.05E-01 8.99E-02 -1.33E-01 1.92E-01
120 singlet -84.786179 7.41 59768 167.314 8.96E-03 4.85E-02 3.54E-02 2.13E-01 2.22E-01
121 singlet -84.785696 7.42 59874 167.018 1.33E-02 2.15E-01 1.05E-01 -1.25E-01 2.70E-01
122 singlet -84.785099 7.44 60005 166.653 2.18E-02 -1.48E-01 -1.87E-01 -2.50E-01 3.46E-01
123 singlet -84.784709 7.45 60091 166.416 1.61E-02 -1.78E-01 1.79E-01 -1.56E-01 2.97E-01
124 singlet -84.784394 7.46 60160 166.225 3.39E-02 -1.02E-01 4.04E-01 1.08E-01 4.31E-01
125 singlet -84.784009 7.47 60245 165.991 9.31E-03 -6.56E-02 -2.09E-01 -5.19E-02 2.25E-01
126 singlet -84.783360 7.49 60387 165.600 2.80E-03 8.29E-02 6.00E-02 -6.93E-02 1.23E-01
127 singlet -84.782972 7.50 60472 165.367 9.36E-03 -2.11E-01 9.11E-03 7.84E-02 2.25E-01
128 singlet -84.781751 7.53 60740 164.637 4.67E-03 -1.39E-01 1.57E-02 -7.46E-02 1.59E-01
129 singlet -84.781629 7.53 60767 164.565 4.09E-03 -1.91E-02 -1.35E-01 -5.97E-02 1.48E-01
130 singlet -84.781460 7.54 60804 164.464 6.87E-03 -5.79E-02 -8.61E-02 1.62E-01 1.92E-01
131 singlet -84.781258 7.54 60849 164.344 3.61E-03 1.19E-02 -8.39E-02 -1.11E-01 1.39E-01
132 singlet -84.780729 7.56 60965 164.031 4.32E-02 -9.93E-02 -4.68E-01 6.86E-02 4.83E-01
133 singlet -84.780361 7.57 61045 163.814 3.27E-03 8.21E-02 -9.57E-02 4.21E-02 1.33E-01
134 singlet -84.780147 7.57 61092 163.688 2.93E-02 -3.83E-01 -6.99E-02 7.63E-02 3.97E-01
135 singlet -84.779680 7.59 61195 163.414 6.92E-03 1.12E-02 -1.91E-01 -1.87E-02 1.92E-01
136 singlet -84.779527 7.59 61228 163.325 3.20E-03 1.02E-01 -8.02E-02 -1.77E-02 1.31E-01
137 singlet -84.779367 7.60 61264 163.231 1.86E-02 -2.04E-01 1.33E-01 -2.01E-01 3.16E-01
138 singlet -84.779080 7.60 61326 163.063 1.04E-02 -1.35E-01 1.65E-01 -1.00E-01 2.36E-01
139 singlet -84.778903 7.61 61365 162.960 7.66E-03 9.46E-02 -1.62E-01 7.56E-02 2.02E-01
140 singlet -84.778105 7.63 61540 162.496 3.78E-03 5.65E-02 2.78E-02 1.27E-01 1.42E-01
141 singlet -84.777524 7.65 61668 162.160 2.74E-04 -1.50E-02 -1.81E-02 3.01E-02 3.82E-02
142 singlet -84.777390 7.65 61697 162.083 3.13E-03 1.23E-01 3.42E-02 1.86E-02 1.29E-01
143 singlet -84.776947 7.66 61795 161.828 7.85E-03 -6.80E-04 -2.01E-01 3.30E-02 2.04E-01
144 singlet -84.776676 7.67 61854 161.672 8.23E-04 5.56E-02 1.86E-02 -3.06E-02 6.62E-02
145 singlet -84.776341 7.68 61928 161.480 5.72E-03 6.45E-03 -8.13E-02 -1.54E-01 1.74E-01
146 singlet -84.775936 7.69 62017 161.249 7.90E-03 -4.55E-02 -9.22E-02 1.77E-01 2.04E-01
147 singlet -84.775689 7.70 62071 161.108 1.31E-02 -2.12E-01 5.17E-02 -1.47E-01 2.63E-01
148 singlet -84.774247 7.73 62387 160.291 2.07E-02 -1.88E-01 -3.30E-02 2.69E-01 3.30E-01
149 singlet -84.773764 7.75 62493 160.019 6.19E-03 -6.99E-02 -8.95E-03 1.66E-01 1.80E-01
150 singlet -84.773553 7.75 62540 159.900 3.29E-02 3.59E-01 1.30E-01 1.65E-01 4.16E-01
151 singlet -84.773370 7.76 62580 159.798 4.21E-03 1.21E-01 7.23E-02 -4.51E-02 1.48E-01
152 singlet -84.773135 7.77 62631 159.666 1.12E-02 2.29E-01 -7.69E-02 -2.34E-02 2.43E-01
153 singlet -84.772853 7.77 62693 159.509 1.43E-02 1.44E-01 2.28E-01 4.58E-02 2.74E-01
154 singlet -84.772434 7.78 62785 159.275 4.80E-02 -4.71E-01 -7.19E-02 1.56E-01 5.01E-01
155 singlet -84.772282 7.79 62818 159.191 2.06E-03 1.01E-01 -1.85E-02 1.37E-02 1.04E-01
156 singlet -84.772138 7.79 62850 159.111 4.71E-02 1.97E-01 -8.08E-02 -4.48E-01 4.97E-01
157 singlet -84.771950 7.80 62891 159.006 4.00E-03 -1.25E-01 4.93E-02 5.31E-02 1.44E-01
158 singlet -84.771835 7.80 62917 158.942 2.56E-02 3.25E-01 -1.82E-02 -1.66E-01 3.66E-01
159 singlet -84.771496 7.81 62991 158.755 1.94E-02 -3.13E-01 2.64E-02 4.94E-02 3.18E-01
160 singlet -84.771322 7.81 63029 158.659 1.20E-02 1.84E-01 -6.72E-03 1.69E-01 2.50E-01
161 singlet -84.771027 7.82 63094 158.496 1.05E-02 -1.69E-01 1.99E-02 1.60E-01 2.34E-01
162 singlet -84.770698 7.83 63166 158.314 3.27E-02 3.03E-01 2.44E-01 -1.36E-01 4.12E-01
163 singlet -84.770382 7.84 63235 158.141 7.40E-03 1.30E-01 1.46E-01 -8.21E-03 1.96E-01
164 singlet -84.770167 7.85 63283 158.023 3.50E-02 -2.47E-01 -3.36E-01 -8.87E-02 4.27E-01
165 singlet -84.769974 7.85 63325 157.917 1.81E-02 -2.04E-01 1.93E-01 1.24E-01 3.07E-01
166 singlet -84.769470 7.86 63436 157.642 3.64E-02 -4.89E-02 4.28E-01 -6.06E-02 4.35E-01
167 singlet -84.768649 7.89 63616 157.195 3.49E-03 5.34E-02 -3.01E-02 -1.19E-01 1.34E-01
168 singlet -84.768411 7.89 63668 157.067 8.88E-03 -9.03E-03 1.24E-01 1.73E-01 2.14E-01
169 singlet -84.768130 7.90 63730 156.914 9.45E-03 1.98E-01 -9.60E-04 9.71E-02 2.21E-01
170 singlet -84.767605 7.92 63845 156.631 8.75E-03 -6.19E-03 2.03E-01 5.89E-02 2.12E-01
171 singlet -84.767534 7.92 63861 156.593 2.74E-03 -3.72E-02 3.27E-02 -1.08E-01 1.18E-01
172 singlet -84.767131 7.93 63949 156.376 7.99E-03 1.82E-01 -5.14E-02 -7.22E-02 2.02E-01
173 singlet -84.767003 7.93 63977 156.308 5.10E-04 -1.72E-02 -3.68E-02 -3.11E-02 5.12E-02
174 singlet -84.766678 7.94 64048 156.133 6.39E-03 -2.19E-02 1.69E-01 -6.10E-02 1.81E-01
175 singlet -84.766409 7.95 64107 155.990 1.77E-03 9.09E-03 5.63E-02 -7.64E-02 9.53E-02
176 singlet -84.766133 7.96 64168 155.843 7.34E-03 9.84E-02 7.74E-02 1.48E-01 1.94E-01
177 singlet -84.766030 7.96 64191 155.788 5.00E-03 4.27E-02 1.26E-01 8.82E-02 1.60E-01
178 singlet -84.765552 7.97 64295 155.534 1.21E-02 2.39E-01 -5.63E-02 4.27E-02 2.49E-01
179 singlet -84.765342 7.98 64342 155.422 1.83E-03 -2.44E-02 -5.02E-03 -9.37E-02 9.69E-02
180 singlet -84.764975 7.99 64422 155.228 2.34E-02 6.62E-02 -1.93E-01 -2.79E-01 3.46E-01
181 singlet -84.764909 7.99 64437 155.193 1.08E-02 -1.81E-01 -1.32E-01 7.01E-02 2.35E-01
182 singlet -84.764421 8.00 64544 154.936 8.06E-03 3.65E-02 1.25E-02 -1.99E-01 2.02E-01
183 singlet -84.764235 8.01 64585 154.837 2.30E-03 -1.02E-01 3.51E-02 -1.04E-03 1.08E-01
184 singlet -84.763971 8.01 64643 154.698 5.17E-02 -2.05E-01 4.63E-01 7.87E-02 5.13E-01
185 singlet -84.763485 8.03 64749 154.444 6.73E-02 4.31E-01 -3.93E-01 4.42E-02 5.85E-01
186 singlet -84.762998 8.04 64856 154.189 8.35E-03 -1.44E-01 -1.25E-01 -7.68E-02 2.05E-01
187 singlet -84.762886 8.04 64881 154.131 2.14E-02 2.05E-01 -2.57E-01 8.85E-03 3.29E-01
188 singlet -84.762311 8.06 65007 153.832 2.78E-02 2.75E-01 -2.54E-01 2.67E-02 3.75E-01
189 singlet -84.762099 8.07 65053 153.722 9.33E-02 1.61E-02 -5.41E-01 -4.23E-01 6.87E-01
190 singlet -84.761896 8.07 65098 153.616 2.42E-03 -1.74E-02 1.42E-02 1.08E-01 1.10E-01
191 singlet -84.761764 8.07 65127 153.548 3.60E-02 3.62E-01 2.26E-01 -1.88E-03 4.26E-01
192 singlet -84.761511 8.08 65182 153.417 5.03E-03 1.00E-01 8.96E-02 -8.49E-02 1.59E-01
193 singlet -84.761303 8.09 65228 153.310 1.35E-03 -4.88E-02 6.13E-02 2.61E-02 8.26E-02
194 singlet -84.761124 8.09 65267 153.218 3.14E-02 -1.19E-02 3.42E-01 2.04E-01 3.98E-01
195 singlet -84.760721 8.10 65356 153.010 2.07E-03 -9.70E-02 1.35E-02 -2.90E-02 1.02E-01
196 singlet -84.760529 8.11 65398 152.912 1.33E-02 -1.49E-01 2.03E-01 5.54E-02 2.59E-01
197 singlet -84.760384 8.11 65430 152.837 2.53E-03 -2.55E-02 -6.69E-02 -8.72E-02 1.12E-01
198 singlet -84.759793 8.13 65560 152.535 1.39E-03 -2.79E-02 4.79E-02 6.26E-02 8.36E-02
199 singlet -84.759698 8.13 65580 152.486 1.86E-02 -1.56E-01 2.54E-01 -6.95E-02 3.06E-01
200 singlet -84.759397 8.14 65646 152.333 3.79E-03 -3.37E-02 1.31E-01 2.57E-02 1.37E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.66Osc. strength : 2.50E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.2439 105a -2.4464 58.85
102a -7.2439 106a -2.0810 5.84
102a -7.2439 107a -1.7524 22.79
102a -7.2439 108a -1.6694 6.57
103a -7.2041 105a -2.4464 3.7

2 singlet∆E (eV): 3.69Osc. strength : 8.74E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.2439 105a -2.4464 3.24
103a -7.2041 105a -2.4464 51.23
103a -7.2041 106a -2.0810 13.45
103a -7.2041 107a -1.7524 1.77
103a -7.2041 108a -1.6694 28.08

3 singlet∆E (eV): 3.95Osc. strength : 3.00E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.3748 105a -2.4464 1.49
101a -7.3748 106a -2.0810 3.47
104a -7.1237 105a -2.4464 88.75
104a -7.1237 107a -1.7524 1.53

4 singlet∆E (eV): 4.13Osc. strength : 3.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.3748 105a -2.4464 55.92
101a -7.3748 107a -1.7524 4.15
104a -7.1237 106a -2.0810 29.92
104a -7.1237 108a -1.6694 2.23

5 singlet∆E (eV): 4.15Osc. strength : 1.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.2439 105a -2.4464 18.57
102a -7.2439 106a -2.0810 12.61
102a -7.2439 107a -1.7524 56.6
102a -7.2439 108a -1.6694 5.16
103a -7.2041 107a -1.7524 1.74
104a -7.1237 106a -2.0810 2.18

6 singlet∆E (eV): 4.19Osc. strength : 4.79E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4743 105a -2.4464 2.35
103a -7.2041 105a -2.4464 12.12
103a -7.2041 106a -2.0810 20.83
103a -7.2041 107a -1.7524 11.54
103a -7.2041 108a -1.6694 47.67
104a -7.1237 106a -2.0810 1.62

7 singlet∆E (eV): 4.23Osc. strength : 3.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8444 105a -2.4464 1.33
100a -7.4743 105a -2.4464 59.62
100a -7.4743 106a -2.0810 1.47
101a -7.3748 105a -2.4464 16.45
103a -7.2041 106a -2.0810 1.2
103a -7.2041 108a -1.6694 1.93
104a -7.1237 106a -2.0810 14.55

8 singlet∆E (eV): 4.31Osc. strength : 7.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4743 105a -2.4464 29.7
101a -7.3748 105a -2.4464 14.67
101a -7.3748 106a -2.0810 7.01
104a -7.1237 105a -2.4464 2.69
104a -7.1237 106a -2.0810 41.48

9 singlet∆E (eV): 4.46Osc. strength : 3.90E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.3748 106a -2.0810 2.74
102a -7.2439 105a -2.4464 1.24
103a -7.2041 105a -2.4464 29.38
103a -7.2041 106a -2.0810 59.87
103a -7.2041 108a -1.6694 3.96

10 singlet∆E (eV): 4.49Osc. strength : 7.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4743 105a -2.4464 3.91
101a -7.3748 105a -2.4464 2.48
101a -7.3748 106a -2.0810 74.8
103a -7.2041 105a -2.4464 1.06
103a -7.2041 106a -2.0810 2.22
104a -7.1237 105a -2.4464 3.16
104a -7.1237 106a -2.0810 3.57
104a -7.1237 107a -1.7524 3.66

11 singlet∆E (eV): 4.56Osc. strength : 8.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8444 105a -2.4464 15.54
100a -7.4743 106a -2.0810 5.49
102a -7.2439 105a -2.4464 11.8
102a -7.2439 106a -2.0810 60.21
102a -7.2439 107a -1.7524 2.09

12 singlet∆E (eV): 4.59Osc. strength : 1.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8444 105a -2.4464 30.3
100a -7.4743 106a -2.0810 39.36
101a -7.3748 105a -2.4464 1.13
101a -7.3748 106a -2.0810 2.23
102a -7.2439 105a -2.4464 3.72
102a -7.2439 106a -2.0810 16.99
104a -7.1237 107a -1.7524 1.59

13 singlet∆E (eV): 4.61Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8444 105a -2.4464 49.14
100a -7.4743 106a -2.0810 44.97
102a -7.2439 106a -2.0810 1.15
104a -7.1237 107a -1.7524 1.31

14 singlet∆E (eV): 4.76Osc. strength : 4.53E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4743 106a -2.0810 5.54
101a -7.3748 106a -2.0810 5.88
104a -7.1237 107a -1.7524 77.41
104a -7.1237 108a -1.6694 5.01

15 singlet∆E (eV): 4.90Osc. strength : 2.30E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8444 106a -2.0810 23.24
101a -7.3748 107a -1.7524 5.59
104a -7.1237 107a -1.7524 8.65
104a -7.1237 108a -1.6694 56.09

16 singlet∆E (eV): 4.94Osc. strength : 7.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8444 106a -2.0810 68.64
101a -7.3748 107a -1.7524 7.25
104a -7.1237 108a -1.6694 17.75

17 singlet∆E (eV): 5.00Osc. strength : 3.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4743 107a -1.7524 1.11
102a -7.2439 107a -1.7524 1.86
103a -7.2041 107a -1.7524 80.57
103a -7.2041 108a -1.6694 13.53

18 singlet∆E (eV): 5.02Osc. strength : 1.74E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4743 107a -1.7524 17.37
100a -7.4743 108a -1.6694 10.55
101a -7.3748 105a -2.4464 1.67
101a -7.3748 107a -1.7524 46.37
101a -7.3748 108a -1.6694 13.7
103a -7.2041 107a -1.7524 1.13
104a -7.1237 108a -1.6694 2.69

19 singlet∆E (eV): 5.08Osc. strength : 1.21E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8444 106a -2.0810 1.15
99a -7.8444 109a -0.9085 2.13
100a -7.4743 107a -1.7524 2.68
100a -7.4743 108a -1.6694 10.98
101a -7.3748 107a -1.7524 16.34
101a -7.3748 108a -1.6694 52.56
102a -7.2439 108a -1.6694 2.55
104a -7.1237 108a -1.6694 4.93

20 singlet∆E (eV): 5.09Osc. strength : 6.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.3748 108a -1.6694 2.46
102a -7.2439 107a -1.7524 11.19
102a -7.2439 108a -1.6694 81.87
103a -7.2041 108a -1.6694 1.8

21 singlet∆E (eV): 5.10Osc. strength : 2.78E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8444 106a -2.0810 1.04
100a -7.4743 105a -2.4464 1.21
100a -7.4743 107a -1.7524 74.88
101a -7.3748 105a -2.4464 1.38
101a -7.3748 107a -1.7524 12.14
104a -7.1237 108a -1.6694 2.34

22 singlet∆E (eV): 5.16Osc. strength : 1.54E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.6559 105a -2.4464 1.42
99a -7.8444 109a -0.9085 2.71
100a -7.4743 108a -1.6694 61.41
100a -7.4743 109a -0.9085 1.04
100a -7.4743 110a -0.7763 1.72
101a -7.3748 107a -1.7524 1.54
101a -7.3748 108a -1.6694 23.3

23 singlet∆E (eV): 5.35Osc. strength : 1.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8444 107a -1.7524 16.69
99a -7.8444 108a -1.6694 1.5
99a -7.8444 109a -0.9085 14.99
99a -7.8444 110a -0.7763 5.13
100a -7.4743 108a -1.6694 11.54
100a -7.4743 109a -0.9085 11.14
100a -7.4743 110a -0.7763 19.07
101a -7.3748 110a -0.7763 7.72
104a -7.1237 109a -0.9085 5.51
104a -7.1237 110a -0.7763 1.41

24 singlet∆E (eV): 5.39Osc. strength : 3.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4152 106a -2.0810 1.73
97a -8.7892 105a -2.4464 1.44
98a -8.6559 105a -2.4464 1.78
99a -7.8444 107a -1.7524 70.52
99a -7.8444 109a -0.9085 3.39
99a -7.8444 110a -0.7763 1.33
100a -7.4743 109a -0.9085 2.92
100a -7.4743 110a -0.7763 4.39
101a -7.3748 110a -0.7763 1.86
104a -7.1237 109a -0.9085 2.48

25 singlet∆E (eV): 5.43Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7892 105a -2.4464 3.89
98a -8.6559 105a -2.4464 84.87
98a -8.6559 106a -2.0810 1.16
99a -7.8444 107a -1.7524 1.82
101a -7.3748 108a -1.6694 1.03

26 singlet∆E (eV): 5.52Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4152 106a -2.0810 2.08
97a -8.7892 105a -2.4464 22.08
99a -7.8444 108a -1.6694 62.94
104a -7.1237 109a -0.9085 3.37

27 singlet∆E (eV): 5.53Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5320 105a -2.4464 1.77
94a -9.5320 106a -2.0810 3.93
95a -9.4152 105a -2.4464 9.88
95a -9.4152 106a -2.0810 2.51
95a -9.4152 107a -1.7524 2.39
95a -9.4152 108a -1.6694 1.22
96a -9.4003 106a -2.0810 3.77
97a -8.7892 105a -2.4464 49.44
97a -8.7892 106a -2.0810 1.87
98a -8.6559 105a -2.4464 1.11

28 singlet∆E (eV): 5.58Osc. strength : 6.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4152 105a -2.4464 2.22
95a -9.4152 106a -2.0810 1.61
97a -8.7892 105a -2.4464 2.55
99a -7.8444 109a -0.9085 3.21
100a -7.4743 110a -0.7763 1.33
104a -7.1237 109a -0.9085 77.64
104a -7.1237 110a -0.7763 2.59

29 singlet∆E (eV): 5.59Osc. strength : 1.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5320 105a -2.4464 27.65
94a -9.5320 106a -2.0810 10.13
94a -9.5320 107a -1.7524 7.09
95a -9.4152 105a -2.4464 7.35
95a -9.4152 106a -2.0810 11.08
95a -9.4152 107a -1.7524 1.54
96a -9.4003 105a -2.4464 13.21
96a -9.4003 106a -2.0810 1.99
96a -9.4003 107a -1.7524 2.37
97a -8.7892 105a -2.4464 4.75

30 singlet∆E (eV): 5.60Osc. strength : 4.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5320 106a -2.0810 1.25
95a -9.4152 105a -2.4464 21.74
95a -9.4152 106a -2.0810 20.05
95a -9.4152 107a -1.7524 2.59
95a -9.4152 108a -1.6694 3.74
96a -9.4003 105a -2.4464 5.26
96a -9.4003 106a -2.0810 6.1
97a -8.7892 105a -2.4464 6.05
98a -8.6559 105a -2.4464 1.04
98a -8.6559 106a -2.0810 1.31

31 singlet∆E (eV): 5.73Osc. strength : 5.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.6559 106a -2.0810 2.46
99a -7.8444 109a -0.9085 1.02
100a -7.4743 110a -0.7763 1.9
101a -7.3748 110a -0.7763 1.4
104a -7.1237 109a -0.9085 1.8
104a -7.1237 110a -0.7763 87.83

32 singlet∆E (eV): 5.77Osc. strength : 8.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -7.2041 109a -0.9085 89.46
103a -7.2041 111a -0.4377 3.17
103a -7.2041 112a -0.1375 2.83

33 singlet∆E (eV): 5.81Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.6559 106a -2.0810 78.37
98a -8.6559 107a -1.7524 2.41
98a -8.6559 108a -1.6694 4.98
101a -7.3748 109a -0.9085 1.46
104a -7.1237 110a -0.7763 2.01

34 singlet∆E (eV): 5.85Osc. strength : 3.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.2439 109a -0.9085 94.51
102a -7.2439 110a -0.7763 1.03

35 singlet∆E (eV): 5.85Osc. strength : 2.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7892 106a -2.0810 2.93
98a -8.6559 106a -2.0810 1.33
100a -7.4743 109a -0.9085 4.99
101a -7.3748 109a -0.9085 80.29
104a -7.1237 111a -0.4377 3.48
104a -7.1237 112a -0.1375 1.2

36 singlet∆E (eV): 5.88Osc. strength : 5.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4743 110a -0.7763 1.29
101a -7.3748 109a -0.9085 5.44
101a -7.3748 112a -0.1375 6.55
104a -7.1237 110a -0.7763 1.16
104a -7.1237 111a -0.4377 75.51
104a -7.1237 112a -0.1375 2.15
104a -7.1237 114a 0.0908 2.11

37 singlet∆E (eV): 5.90Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7892 106a -2.0810 74.93
97a -8.7892 107a -1.7524 8.53
98a -8.6559 106a -2.0810 1.62
98a -8.6559 107a -1.7524 1.3
101a -7.3748 109a -0.9085 1.53

38 singlet∆E (eV): 5.93Osc. strength : 9.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7892 107a -1.7524 1.09
102a -7.2439 110a -0.7763 15.95
102a -7.2439 111a -0.4377 18.12
102a -7.2439 112a -0.1375 10.04
102a -7.2439 113a -0.0028 1.1
102a -7.2439 114a 0.0908 3.73
103a -7.2041 109a -0.9085 3.06
103a -7.2041 110a -0.7763 25.24
103a -7.2041 111a -0.4377 11.52
103a -7.2041 112a -0.1375 2.16

39 singlet∆E (eV): 5.93Osc. strength : 4.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.2439 109a -0.9085 1.78
102a -7.2439 110a -0.7763 16.46
102a -7.2439 111a -0.4377 17.44
102a -7.2439 112a -0.1375 3.43
102a -7.2439 114a 0.0908 3.17
103a -7.2041 109a -0.9085 4.07
103a -7.2041 110a -0.7763 25.34
103a -7.2041 111a -0.4377 10.58
103a -7.2041 112a -0.1375 10.22
103a -7.2041 113a -0.0028 1.61

40 singlet∆E (eV): 5.96Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -7.2041 109a -0.9085 1.65
103a -7.2041 110a -0.7763 46.74
103a -7.2041 111a -0.4377 29.96
103a -7.2041 112a -0.1375 11.49
103a -7.2041 113a -0.0028 2.07
103a -7.2041 114a 0.0908 2.12
103a -7.2041 115a 0.3710 1.78

41 singlet∆E (eV): 5.99Osc. strength : 3.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8444 110a -0.7763 1.77
100a -7.4743 109a -0.9085 1.34
100a -7.4743 110a -0.7763 5.57
100a -7.4743 111a -0.4377 1.16
101a -7.3748 109a -0.9085 2.11
101a -7.3748 110a -0.7763 41.31
101a -7.3748 111a -0.4377 19.84
101a -7.3748 114a 0.0908 1.36
104a -7.1237 112a -0.1375 18.25
104a -7.1237 113a -0.0028 1.15

42 singlet∆E (eV): 6.01Osc. strength : 6.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8444 109a -0.9085 2.96
99a -7.8444 110a -0.7763 2.29
100a -7.4743 109a -0.9085 14.76
100a -7.4743 110a -0.7763 7.39
102a -7.2439 110a -0.7763 41.73
102a -7.2439 111a -0.4377 15.29
102a -7.2439 112a -0.1375 4.58
102a -7.2439 114a 0.0908 2.86

43 singlet∆E (eV): 6.02Osc. strength : 4.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4152 105a -2.4464 1.14
96a -9.4003 105a -2.4464 1.38
96a -9.4003 106a -2.0810 1.07
99a -7.8444 109a -0.9085 4.96
99a -7.8444 110a -0.7763 5.64
100a -7.4743 109a -0.9085 31.73
100a -7.4743 110a -0.7763 14.49
102a -7.2439 110a -0.7763 22.4
102a -7.2439 111a -0.4377 4.86
102a -7.2439 112a -0.1375 1.69

44 singlet∆E (eV): 6.05Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4152 105a -2.4464 1.16
99a -7.8444 110a -0.7763 1.09
100a -7.4743 109a -0.9085 1.77
100a -7.4743 110a -0.7763 5.43
100a -7.4743 111a -0.4377 2.04
101a -7.3748 110a -0.7763 35.23
101a -7.3748 111a -0.4377 22.86
101a -7.3748 114a 0.0908 1.72
104a -7.1237 112a -0.1375 18.92
104a -7.1237 113a -0.0028 1.06

45 singlet∆E (eV): 6.08Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5320 105a -2.4464 1.52
95a -9.4152 105a -2.4464 24.32
95a -9.4152 106a -2.0810 18.87
95a -9.4152 108a -1.6694 7.72
96a -9.4003 105a -2.4464 29.7
96a -9.4003 106a -2.0810 1.78
96a -9.4003 108a -1.6694 2.06
97a -8.7892 107a -1.7524 1.06
98a -8.6559 107a -1.7524 1.78
98a -8.6559 108a -1.6694 3.41

46 singlet∆E (eV): 6.14Osc. strength : 3.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5320 106a -2.0810 4.37
94a -9.5320 107a -1.7524 5.82
94a -9.5320 108a -1.6694 1.02
95a -9.4152 105a -2.4464 25.27
95a -9.4152 106a -2.0810 1.53
95a -9.4152 107a -1.7524 3.35
96a -9.4003 105a -2.4464 26
96a -9.4003 106a -2.0810 16.07
97a -8.7892 107a -1.7524 1.92
98a -8.6559 108a -1.6694 2.55

47 singlet∆E (eV): 6.21Osc. strength : 6.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5320 105a -2.4464 34.73
94a -9.5320 106a -2.0810 8.49
94a -9.5320 107a -1.7524 3.16
95a -9.4152 106a -2.0810 1.08
95a -9.4152 107a -1.7524 2.32
96a -9.4003 105a -2.4464 4.75
96a -9.4003 107a -1.7524 2.21
97a -8.7892 107a -1.7524 3.41
98a -8.6559 107a -1.7524 25.24
98a -8.6559 108a -1.6694 3.48

48 singlet∆E (eV): 6.22Osc. strength : 8.26E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5320 105a -2.4464 1.26
98a -8.6559 107a -1.7524 3.25
100a -7.4743 111a -0.4377 59.72
100a -7.4743 112a -0.1375 2.34
100a -7.4743 114a 0.0908 5.2
101a -7.3748 111a -0.4377 14.06
101a -7.3748 114a 0.0908 2.67
104a -7.1237 112a -0.1375 1.96

49 singlet∆E (eV): 6.24Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5320 105a -2.4464 14.92
94a -9.5320 106a -2.0810 3.1
96a -9.4003 105a -2.4464 5.11
96a -9.4003 107a -1.7524 1.15
97a -8.7892 107a -1.7524 6.17
98a -8.6559 107a -1.7524 59.27
98a -8.6559 108a -1.6694 2.19

50 singlet∆E (eV): 6.28Osc. strength : 7.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5320 105a -2.4464 2.33
94a -9.5320 106a -2.0810 2.57
96a -9.4003 105a -2.4464 5.63
97a -8.7892 107a -1.7524 9.89
98a -8.6559 106a -2.0810 3.56
98a -8.6559 108a -1.6694 59.34
100a -7.4743 111a -0.4377 1.35
103a -7.2041 111a -0.4377 1.47

51 singlet∆E (eV): 6.36Osc. strength : 9.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.6559 108a -1.6694 1.01
99a -7.8444 111a -0.4377 2.5
100a -7.4743 111a -0.4377 4.48
101a -7.3748 111a -0.4377 9.41
101a -7.3748 112a -0.1375 13.33
101a -7.3748 113a -0.0028 1.88
104a -7.1237 111a -0.4377 10.14
104a -7.1237 112a -0.1375 18.4
104a -7.1237 114a 0.0908 23.72
104a -7.1237 115a 0.3710 2.23

52 singlet∆E (eV): 6.39Osc. strength : 2.63E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5320 105a -2.4464 5.61
95a -9.4152 106a -2.0810 2.45
96a -9.4003 106a -2.0810 1.32
97a -8.7892 106a -2.0810 6.18
97a -8.7892 107a -1.7524 50.58
97a -8.7892 108a -1.6694 2.24
98a -8.6559 108a -1.6694 10.12
102a -7.2439 111a -0.4377 3.35
102a -7.2439 114a 0.0908 1.2

53 singlet∆E (eV): 6.40Osc. strength : 4.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5320 105a -2.4464 1.07
95a -9.4152 108a -1.6694 2.21
96a -9.4003 106a -2.0810 5.59
97a -8.7892 108a -1.6694 79.63
102a -7.2439 111a -0.4377 1.2

54 singlet∆E (eV): 6.40Osc. strength : 2.79E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7892 107a -1.7524 1.05
99a -7.8444 110a -0.7763 1.39
100a -7.4743 112a -0.1375 3.19
100a -7.4743 113a -0.0028 41.28
100a -7.4743 114a 0.0908 1.1
100a -7.4743 115a 0.3710 9.5
100a -7.4743 116a 0.4321 9.37
100a -7.4743 119a 0.6616 3.32
100a -7.4743 123a 0.8828 1.85
101a -7.3748 113a -0.0028 13.01

55 singlet∆E (eV): 6.42Osc. strength : 3.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7892 108a -1.6694 1.38
102a -7.2439 112a -0.1375 1.35
103a -7.2041 111a -0.4377 38.95
103a -7.2041 112a -0.1375 37.28
103a -7.2041 113a -0.0028 1.68
103a -7.2041 114a 0.0908 5.39
103a -7.2041 115a 0.3710 4.21
103a -7.2041 118a 0.6278 2.97

56 singlet∆E (eV): 6.45Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8444 111a -0.4377 2.5
100a -7.4743 111a -0.4377 1.88
100a -7.4743 113a -0.0028 1.02
101a -7.3748 111a -0.4377 6.94
101a -7.3748 112a -0.1375 1.81
101a -7.3748 113a -0.0028 1.35
101a -7.3748 115a 0.3710 1.02
101a -7.3748 117a 0.4911 1.45
102a -7.2439 111a -0.4377 1.27
104a -7.1237 112a -0.1375 20.7

57 singlet∆E (eV): 6.47Osc. strength : 9.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4743 111a -0.4377 7.13
100a -7.4743 114a 0.0908 1.3
101a -7.3748 111a -0.4377 17.44
101a -7.3748 112a -0.1375 1.44
101a -7.3748 114a 0.0908 4.45
101a -7.3748 116a 0.4321 1.63
101a -7.3748 117a 0.4911 1.29
104a -7.1237 112a -0.1375 4.19
104a -7.1237 113a -0.0028 38.13
104a -7.1237 114a 0.0908 12.09

58 singlet∆E (eV): 6.48Osc. strength : 3.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5320 107a -1.7524 1.98
95a -9.4152 106a -2.0810 2.65
96a -9.4003 106a -2.0810 3.24
96a -9.4003 107a -1.7524 1.14
97a -8.7892 107a -1.7524 1.95
101a -7.3748 111a -0.4377 1.1
102a -7.2439 111a -0.4377 29.59
102a -7.2439 112a -0.1375 22.43
102a -7.2439 113a -0.0028 3.76
102a -7.2439 114a 0.0908 13.25

59 singlet∆E (eV): 6.49Osc. strength : 6.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5320 106a -2.0810 1.51
94a -9.5320 107a -1.7524 20.11
95a -9.4152 106a -2.0810 20.79
95a -9.4152 107a -1.7524 2.95
95a -9.4152 108a -1.6694 12.35
96a -9.4003 106a -2.0810 10.92
96a -9.4003 107a -1.7524 12.56
97a -8.7892 107a -1.7524 2.48
102a -7.2439 111a -0.4377 2.99
102a -7.2439 112a -0.1375 2.89

60 singlet∆E (eV): 6.50Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5320 106a -2.0810 1.59
94a -9.5320 108a -1.6694 2.24
95a -9.4152 106a -2.0810 5.65
95a -9.4152 107a -1.7524 14.22
95a -9.4152 108a -1.6694 26.88
96a -9.4003 106a -2.0810 23.75
96a -9.4003 108a -1.6694 11.42
97a -8.7892 108a -1.6694 7.7

61 singlet∆E (eV): 6.57Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5320 106a -2.0810 54.55
94a -9.5320 107a -1.7524 5.62
95a -9.4152 105a -2.4464 1.37
95a -9.4152 106a -2.0810 1.73
95a -9.4152 107a -1.7524 4.38
96a -9.4003 105a -2.4464 2.07
96a -9.4003 106a -2.0810 14.84
103a -7.2041 112a -0.1375 1.54
103a -7.2041 113a -0.0028 3.19
103a -7.2041 115a 0.3710 1.12

62 singlet∆E (eV): 6.59Osc. strength : 3.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5320 106a -2.0810 2.31
99a -7.8444 111a -0.4377 3.36
101a -7.3748 112a -0.1375 11.88
103a -7.2041 112a -0.1375 10.02
103a -7.2041 113a -0.0028 38.89
103a -7.2041 115a 0.3710 11.85
103a -7.2041 116a 0.4321 1.7
103a -7.2041 121a 0.7541 2.15
104a -7.1237 114a 0.0908 2.86

63 singlet∆E (eV): 6.61Osc. strength : 2.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8444 110a -0.7763 1.23
99a -7.8444 111a -0.4377 22.24
99a -7.8444 113a -0.0028 1.31
99a -7.8444 114a 0.0908 2.44
101a -7.3748 112a -0.1375 24.17
101a -7.3748 113a -0.0028 4.32
102a -7.2439 112a -0.1375 1.46
102a -7.2439 113a -0.0028 4.88
103a -7.2041 112a -0.1375 2.35
103a -7.2041 113a -0.0028 9.95

64 singlet∆E (eV): 6.62Osc. strength : 8.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8444 110a -0.7763 1.19
100a -7.4743 112a -0.1375 2.14
101a -7.3748 112a -0.1375 4.69
101a -7.3748 113a -0.0028 2.53
102a -7.2439 112a -0.1375 26.04
102a -7.2439 113a -0.0028 25.24
102a -7.2439 114a 0.0908 14.05
102a -7.2439 116a 0.4321 7.07
102a -7.2439 119a 0.6616 2.25

65 singlet∆E (eV): 6.63Osc. strength : 2.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8444 109a -0.9085 1.92
99a -7.8444 111a -0.4377 38.17
99a -7.8444 112a -0.1375 1.16
99a -7.8444 113a -0.0028 1.56
99a -7.8444 114a 0.0908 3.08
100a -7.4743 110a -0.7763 1.26
100a -7.4743 111a -0.4377 1.24
100a -7.4743 112a -0.1375 11.95
101a -7.3748 112a -0.1375 10.07
101a -7.3748 113a -0.0028 3.35

66 singlet∆E (eV): 6.66Osc. strength : 5.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8444 109a -0.9085 1.44
99a -7.8444 110a -0.7763 6.59
99a -7.8444 111a -0.4377 4.12
100a -7.4743 109a -0.9085 1.67
100a -7.4743 110a -0.7763 1.88
100a -7.4743 112a -0.1375 34.36
100a -7.4743 113a -0.0028 9.73
101a -7.3748 112a -0.1375 1.68
101a -7.3748 113a -0.0028 2.24
101a -7.3748 114a 0.0908 3.98

67 singlet∆E (eV): 6.68Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8444 111a -0.4377 2.76
99a -7.8444 113a -0.0028 2.38
100a -7.4743 112a -0.1375 4.68
100a -7.4743 114a 0.0908 1.33
101a -7.3748 112a -0.1375 2.48
101a -7.3748 113a -0.0028 7.46
101a -7.3748 114a 0.0908 16.56
101a -7.3748 121a 0.7541 1.36
103a -7.2041 113a -0.0028 1.17
104a -7.1237 112a -0.1375 3.21

68 singlet∆E (eV): 6.71Osc. strength : 2.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.2439 121a 0.7541 1.33
103a -7.2041 112a -0.1375 1.06
103a -7.2041 113a -0.0028 6.02
103a -7.2041 114a 0.0908 1.87
103a -7.2041 115a 0.3710 1.37
103a -7.2041 118a 0.6278 5.68
103a -7.2041 120a 0.7504 8.95
103a -7.2041 121a 0.7541 63.29
103a -7.2041 122a 0.8701 3.89

69 singlet∆E (eV): 6.72Osc. strength : 3.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8444 109a -0.9085 1.17
100a -7.4743 112a -0.1375 1.35
101a -7.3748 113a -0.0028 1.29
102a -7.2439 112a -0.1375 4.56
102a -7.2439 114a 0.0908 5.23
102a -7.2439 116a 0.4321 3.18
102a -7.2439 118a 0.6278 4.67
102a -7.2439 119a 0.6616 12.18
102a -7.2439 120a 0.7504 42.73
102a -7.2439 121a 0.7541 2.35

70 singlet∆E (eV): 6.73Osc. strength : 2.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8444 113a -0.0028 1.35
100a -7.4743 112a -0.1375 2.92
100a -7.4743 113a -0.0028 1.46
101a -7.3748 112a -0.1375 2.56
101a -7.3748 113a -0.0028 10.22
101a -7.3748 114a 0.0908 2.72
101a -7.3748 115a 0.3710 2.56
101a -7.3748 117a 0.4911 1.14
101a -7.3748 120a 0.7504 1.62
102a -7.2439 119a 0.6616 2.67

71 singlet∆E (eV): 6.74Osc. strength : 3.48E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -10.0319 105a -2.4464 2.03
99a -7.8444 109a -0.9085 16.04
99a -7.8444 110a -0.7763 2.96
99a -7.8444 111a -0.4377 1.01
99a -7.8444 112a -0.1375 1.22
99a -7.8444 113a -0.0028 1.87
100a -7.4743 110a -0.7763 8.61
100a -7.4743 111a -0.4377 1.32
100a -7.4743 112a -0.1375 4.13
101a -7.3748 110a -0.7763 1.41

72 singlet∆E (eV): 6.74Osc. strength : 1.69E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -10.0319 105a -2.4464 1.69
99a -7.8444 109a -0.9085 10.34
99a -7.8444 113a -0.0028 1.69
100a -7.4743 110a -0.7763 5.3
100a -7.4743 112a -0.1375 4.59
102a -7.2439 114a 0.0908 1.99
103a -7.2041 112a -0.1375 6.36
103a -7.2041 113a -0.0028 7.25
103a -7.2041 114a 0.0908 32.34
103a -7.2041 115a 0.3710 3.62

73 singlet∆E (eV): 6.77Osc. strength : 5.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.3748 114a 0.0908 1.11
102a -7.2439 112a -0.1375 4.63
102a -7.2439 113a -0.0028 42.91
102a -7.2439 114a 0.0908 26.97
102a -7.2439 117a 0.4911 7.64
102a -7.2439 118a 0.6278 1.69
102a -7.2439 120a 0.7504 2.37

74 singlet∆E (eV): 6.78Osc. strength : 3.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -10.0319 105a -2.4464 8.65
98a -8.6559 109a -0.9085 1.54
99a -7.8444 110a -0.7763 6.28
100a -7.4743 109a -0.9085 1.23
100a -7.4743 112a -0.1375 3.61
100a -7.4743 113a -0.0028 1.04
101a -7.3748 113a -0.0028 8.99
101a -7.3748 116a 0.4321 1.52
101a -7.3748 117a 0.4911 2.29
101a -7.3748 119a 0.6616 1.23

75 singlet∆E (eV): 6.81Osc. strength : 1.10E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -10.0319 105a -2.4464 1.21
98a -8.6559 109a -0.9085 2.12
99a -7.8444 109a -0.9085 4.27
99a -7.8444 110a -0.7763 8.74
99a -7.8444 113a -0.0028 2.56
100a -7.4743 109a -0.9085 1.5
100a -7.4743 112a -0.1375 5.12
100a -7.4743 114a 0.0908 1.04
100a -7.4743 120a 0.7504 1.6
101a -7.3748 112a -0.1375 1.75

76 singlet∆E (eV): 6.81Osc. strength : 1.11E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -10.0319 105a -2.4464 49.76
93a -10.0319 106a -2.0810 2.32
99a -7.8444 109a -0.9085 7.05
99a -7.8444 110a -0.7763 3.13
99a -7.8444 111a -0.4377 1.91
100a -7.4743 110a -0.7763 1.99
100a -7.4743 113a -0.0028 1.26
101a -7.3748 114a 0.0908 1.41
101a -7.3748 121a 0.7541 1.87
104a -7.1237 114a 0.0908 2.27

77 singlet∆E (eV): 6.82Osc. strength : 2.65E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -10.0319 105a -2.4464 28.07
98a -8.6559 109a -0.9085 4.05
99a -7.8444 109a -0.9085 2.37
99a -7.8444 110a -0.7763 18.99
99a -7.8444 111a -0.4377 2.1
99a -7.8444 112a -0.1375 2.17
100a -7.4743 109a -0.9085 3.4
100a -7.4743 113a -0.0028 1.38
101a -7.3748 112a -0.1375 1.54
101a -7.3748 120a 0.7504 3.24

78 singlet∆E (eV): 6.85Osc. strength : 3.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8444 113a -0.0028 1.57
100a -7.4743 111a -0.4377 5.09
100a -7.4743 113a -0.0028 3.57
100a -7.4743 114a 0.0908 34.81
100a -7.4743 116a 0.4321 2.48
101a -7.3748 113a -0.0028 3.1
101a -7.3748 114a 0.0908 25.51
101a -7.3748 120a 0.7504 3.32
104a -7.1237 119a 0.6616 2.75
104a -7.1237 120a 0.7504 4.38

79 singlet∆E (eV): 6.88Osc. strength : 5.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8444 109a -0.9085 2.53
99a -7.8444 111a -0.4377 1.36
99a -7.8444 113a -0.0028 10.46
99a -7.8444 115a 0.3710 2.77
100a -7.4743 111a -0.4377 1.78
100a -7.4743 114a 0.0908 32.71
101a -7.3748 113a -0.0028 9.01
101a -7.3748 114a 0.0908 2.95
101a -7.3748 117a 0.4911 1.32
101a -7.3748 119a 0.6616 1.48

80 singlet∆E (eV): 6.90Osc. strength : 3.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5320 109a -0.9085 3.27
95a -9.4152 108a -1.6694 2.13
95a -9.4152 109a -0.9085 1.25
96a -9.4003 108a -1.6694 9.13
96a -9.4003 109a -0.9085 9.87
97a -8.7892 109a -0.9085 18.42
98a -8.6559 109a -0.9085 41.44
99a -7.8444 110a -0.7763 2.4
100a -7.4743 109a -0.9085 1.31

81 singlet∆E (eV): 6.93Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5320 108a -1.6694 1.08
95a -9.4152 107a -1.7524 9.94
95a -9.4152 108a -1.6694 23.35
96a -9.4003 107a -1.7524 35.17
96a -9.4003 108a -1.6694 9.77
97a -8.7892 109a -0.9085 1.45
98a -8.6559 109a -0.9085 2.33
103a -7.2041 113a -0.0028 1.32
103a -7.2041 115a 0.3710 3.67
104a -7.1237 118a 0.6278 1.4

82 singlet∆E (eV): 6.95Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4152 107a -1.7524 9.69
95a -9.4152 108a -1.6694 3.42
96a -9.4003 107a -1.7524 5.78
99a -7.8444 113a -0.0028 5.97
101a -7.3748 112a -0.1375 1.05
101a -7.3748 120a 0.7504 1.5
103a -7.2041 113a -0.0028 6.29
103a -7.2041 114a 0.0908 5.11
103a -7.2041 115a 0.3710 23.72
103a -7.2041 118a 0.6278 1.11

83 singlet∆E (eV): 6.95Osc. strength : 9.14E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4152 107a -1.7524 2.79
96a -9.4003 108a -1.6694 3.38
99a -7.8444 113a -0.0028 3.73
100a -7.4743 112a -0.1375 2
100a -7.4743 114a 0.0908 3.47
101a -7.3748 113a -0.0028 3.34
101a -7.3748 114a 0.0908 3.04
101a -7.3748 116a 0.4321 3.91
101a -7.3748 120a 0.7504 2.64
103a -7.2041 113a -0.0028 3.09

84 singlet∆E (eV): 6.96Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5320 107a -1.7524 5.4
95a -9.4152 107a -1.7524 26.41
96a -9.4003 108a -1.6694 34.26
97a -8.7892 109a -0.9085 1.47
98a -8.6559 109a -0.9085 2.35
99a -7.8444 112a -0.1375 1.58
99a -7.8444 113a -0.0028 3.14
101a -7.3748 113a -0.0028 1.69
103a -7.2041 114a 0.0908 1.58
103a -7.2041 115a 0.3710 6.13

85 singlet∆E (eV): 6.97Osc. strength : 6.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4152 107a -1.7524 1.87
96a -9.4003 108a -1.6694 5.32
99a -7.8444 112a -0.1375 8.11
99a -7.8444 113a -0.0028 24.53
99a -7.8444 115a 0.3710 6.23
99a -7.8444 116a 0.4321 2.97
101a -7.3748 113a -0.0028 4.17
101a -7.3748 116a 0.4321 1.05
103a -7.2041 113a -0.0028 1.58
103a -7.2041 115a 0.3710 4.73

86 singlet∆E (eV): 7.00Osc. strength : 1.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8444 112a -0.1375 2.13
99a -7.8444 113a -0.0028 1.52
100a -7.4743 113a -0.0028 14.53
100a -7.4743 114a 0.0908 1.22
100a -7.4743 115a 0.3710 2.32
100a -7.4743 116a 0.4321 10.51
100a -7.4743 119a 0.6616 8.57
100a -7.4743 123a 0.8828 1.51
101a -7.3748 112a -0.1375 2.64
101a -7.3748 114a 0.0908 3.2

87 singlet∆E (eV): 7.00Osc. strength : 2.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8444 112a -0.1375 3.31
100a -7.4743 112a -0.1375 1.3
100a -7.4743 113a -0.0028 7.39
100a -7.4743 116a 0.4321 3.52
100a -7.4743 119a 0.6616 2.43
101a -7.3748 113a -0.0028 1.25
101a -7.3748 114a 0.0908 1.89
101a -7.3748 119a 0.6616 1.06
102a -7.2439 113a -0.0028 1.76
102a -7.2439 116a 0.4321 4.25

88 singlet∆E (eV): 7.01Osc. strength : 1.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.3748 114a 0.0908 2.36
102a -7.2439 112a -0.1375 3.23
102a -7.2439 113a -0.0028 5.61
102a -7.2439 116a 0.4321 8.44
102a -7.2439 117a 0.4911 27.15
102a -7.2439 119a 0.6616 4.25
102a -7.2439 120a 0.7504 4.37
102a -7.2439 121a 0.7541 1.89
102a -7.2439 126a 1.2663 1.51
103a -7.2041 114a 0.0908 2.76

89 singlet∆E (eV): 7.02Osc. strength : 9.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4743 113a -0.0028 2.47
100a -7.4743 114a 0.0908 2
100a -7.4743 116a 0.4321 3.73
100a -7.4743 119a 0.6616 2.08
101a -7.3748 114a 0.0908 2.96
101a -7.3748 117a 0.4911 1.06
101a -7.3748 120a 0.7504 1.72
102a -7.2439 116a 0.4321 2.1
102a -7.2439 117a 0.4911 1.32
103a -7.2041 112a -0.1375 1.19

90 singlet∆E (eV): 7.05Osc. strength : 9.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2924 105a -2.4464 19.44
97a -8.7892 109a -0.9085 14.18
98a -8.6559 109a -0.9085 9.72
98a -8.6559 110a -0.7763 8.27
99a -7.8444 112a -0.1375 3.76
99a -7.8444 113a -0.0028 1.28
100a -7.4743 116a 0.4321 1.31
101a -7.3748 113a -0.0028 3.43
101a -7.3748 116a 0.4321 1.32
101a -7.3748 117a 0.4911 1.71

91 singlet∆E (eV): 7.05Osc. strength : 2.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2924 105a -2.4464 19.41
97a -8.7892 109a -0.9085 10.13
98a -8.6559 109a -0.9085 8.25
99a -7.8444 112a -0.1375 5.64
99a -7.8444 113a -0.0028 1.3
100a -7.4743 116a 0.4321 1.83
101a -7.3748 113a -0.0028 5.13
101a -7.3748 116a 0.4321 1.79
101a -7.3748 117a 0.4911 2.56
101a -7.3748 118a 0.6278 1.4

92 singlet∆E (eV): 7.06Osc. strength : 6.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2924 105a -2.4464 46.49
93a -10.0319 106a -2.0810 2.64
96a -9.4003 107a -1.7524 1.08
97a -8.7892 109a -0.9085 13.58
97a -8.7892 110a -0.7763 1.23
98a -8.6559 109a -0.9085 13.46
98a -8.6559 110a -0.7763 3.98
99a -7.8444 112a -0.1375 3.2

93 singlet∆E (eV): 7.08Osc. strength : 2.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2924 105a -2.4464 2.83
94a -9.5320 107a -1.7524 9.08
94a -9.5320 108a -1.6694 15.02
95a -9.4152 108a -1.6694 2.91
96a -9.4003 107a -1.7524 3.01
96a -9.4003 108a -1.6694 2
99a -7.8444 110a -0.7763 1.06
99a -7.8444 111a -0.4377 3.12
99a -7.8444 112a -0.1375 29.7
99a -7.8444 113a -0.0028 1.96

94 singlet∆E (eV): 7.08Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -10.0319 106a -2.0810 1.62
94a -9.5320 107a -1.7524 16.39
94a -9.5320 108a -1.6694 30.69
95a -9.4152 108a -1.6694 5.21
96a -9.4003 107a -1.7524 5.22
96a -9.4003 108a -1.6694 3.26
97a -8.7892 109a -0.9085 2.72
99a -7.8444 111a -0.4377 1.77
99a -7.8444 112a -0.1375 15.33
99a -7.8444 113a -0.0028 1.23

95 singlet∆E (eV): 7.10Osc. strength : 6.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5332 105a -2.4464 1.19
94a -9.5320 107a -1.7524 2.23
94a -9.5320 108a -1.6694 4.88
94a -9.5320 110a -0.7763 2.29
95a -9.4152 107a -1.7524 1.26
96a -9.4003 107a -1.7524 4.12
96a -9.4003 110a -0.7763 6.19
97a -8.7892 109a -0.9085 9.45
97a -8.7892 110a -0.7763 20.92
98a -8.6559 109a -0.9085 1.69

96 singlet∆E (eV): 7.12Osc. strength : 3.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5320 108a -1.6694 1.18
103a -7.2041 112a -0.1375 1.81
103a -7.2041 113a -0.0028 1.8
103a -7.2041 114a 0.0908 1.26
103a -7.2041 116a 0.4321 21.13
103a -7.2041 117a 0.4911 33.05
103a -7.2041 118a 0.6278 18.03
103a -7.2041 119a 0.6616 5.04
103a -7.2041 124a 1.0647 3.14
103a -7.2041 125a 1.1975 1.63

97 singlet∆E (eV): 7.12Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2924 105a -2.4464 1.23
94a -9.5320 107a -1.7524 10.62
94a -9.5320 108a -1.6694 32.86
95a -9.4152 107a -1.7524 5.57
96a -9.4003 107a -1.7524 16.9
96a -9.4003 108a -1.6694 6.83
96a -9.4003 109a -0.9085 1.4
97a -8.7892 109a -0.9085 11.56
97a -8.7892 110a -0.7763 2.63
98a -8.6559 110a -0.7763 2.2

98 singlet∆E (eV): 7.14Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -10.0319 106a -2.0810 11.84
98a -8.6559 110a -0.7763 4.09
99a -7.8444 110a -0.7763 1.11
99a -7.8444 112a -0.1375 1.23
100a -7.4743 115a 0.3710 21.46
100a -7.4743 116a 0.4321 9.46
100a -7.4743 117a 0.4911 2.73
100a -7.4743 121a 0.7541 1.14
100a -7.4743 123a 0.8828 1.24
101a -7.3748 115a 0.3710 29.1

99 singlet∆E (eV): 7.15Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.3748 115a 0.3710 1.54
101a -7.3748 117a 0.4911 2.54
102a -7.2439 113a -0.0028 1.72
102a -7.2439 114a 0.0908 4.48
102a -7.2439 115a 0.3710 22.28
102a -7.2439 116a 0.4321 20.9
102a -7.2439 117a 0.4911 8.48
102a -7.2439 118a 0.6278 2.18
102a -7.2439 119a 0.6616 2.07
102a -7.2439 120a 0.7504 1.39

100 singlet∆E (eV): 7.15Osc. strength : 2.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2924 105a -2.4464 1.38
93a -10.0319 105a -2.4464 2.81
93a -10.0319 106a -2.0810 74.52
94a -9.5320 108a -1.6694 1.68
97a -8.7892 110a -0.7763 1.54
100a -7.4743 115a 0.3710 2.56
100a -7.4743 116a 0.4321 1.13
101a -7.3748 115a 0.3710 3.99

101 singlet∆E (eV): 7.16Osc. strength : 3.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4743 115a 0.3710 6.08
101a -7.3748 115a 0.3710 3.57
101a -7.3748 116a 0.4321 4.13
101a -7.3748 117a 0.4911 7.6
101a -7.3748 122a 0.8701 1.09
102a -7.2439 113a -0.0028 1.02
102a -7.2439 114a 0.0908 1.18
102a -7.2439 116a 0.4321 10.88
102a -7.2439 117a 0.4911 1.37
102a -7.2439 118a 0.6278 2.66

102 singlet∆E (eV): 7.18Osc. strength : 1.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.2439 112a -0.1375 1.31
102a -7.2439 113a -0.0028 1.82
102a -7.2439 115a 0.3710 49.16
102a -7.2439 116a 0.4321 7.47
102a -7.2439 118a 0.6278 16.4
102a -7.2439 119a 0.6616 4.47
102a -7.2439 122a 0.8701 5.31
102a -7.2439 126a 1.2663 1.04
104a -7.1237 119a 0.6616 1.22

103 singlet∆E (eV): 7.19Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8444 113a -0.0028 1.95
99a -7.8444 114a 0.0908 6.34
100a -7.4743 114a 0.0908 1.93
100a -7.4743 115a 0.3710 7.44
101a -7.3748 114a 0.0908 2.44
101a -7.3748 115a 0.3710 9.73
101a -7.3748 116a 0.4321 10.04
101a -7.3748 117a 0.4911 1.63
101a -7.3748 122a 0.8701 3.5
104a -7.1237 115a 0.3710 1.49

104 singlet∆E (eV): 7.22Osc. strength : 3.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5332 105a -2.4464 1.7
97a -8.7892 110a -0.7763 40.56
98a -8.6559 110a -0.7763 25.12
99a -7.8444 111a -0.4377 1.45
99a -7.8444 114a 0.0908 10.58
100a -7.4743 115a 0.3710 1.86
101a -7.3748 116a 0.4321 2.09
104a -7.1237 117a 0.4911 1.07
104a -7.1237 123a 0.8828 1.23

105 singlet∆E (eV): 7.23Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7892 110a -0.7763 2.07
98a -8.6559 110a -0.7763 1.29
100a -7.4743 112a -0.1375 1.21
100a -7.4743 115a 0.3710 1.13
100a -7.4743 118a 0.6278 1.35
100a -7.4743 119a 0.6616 2.19
101a -7.3748 117a 0.4911 28.87
101a -7.3748 118a 0.6278 4.58
101a -7.3748 119a 0.6616 5.1
101a -7.3748 123a 0.8828 1.69

106 singlet∆E (eV): 7.24Osc. strength : 2.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7892 110a -0.7763 4.49
98a -8.6559 110a -0.7763 4.55
99a -7.8444 111a -0.4377 2.27
99a -7.8444 112a -0.1375 1.41
99a -7.8444 113a -0.0028 1.27
99a -7.8444 114a 0.0908 31.65
99a -7.8444 116a 0.4321 1.26
100a -7.4743 116a 0.4321 4.75
100a -7.4743 117a 0.4911 11.81
101a -7.3748 116a 0.4321 6.68

107 singlet∆E (eV): 7.25Osc. strength : 9.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8444 114a 0.0908 2.34
100a -7.4743 115a 0.3710 4.81
100a -7.4743 116a 0.4321 2.36
101a -7.3748 115a 0.3710 8.85
101a -7.3748 116a 0.4321 5.48
101a -7.3748 118a 0.6278 2.19
102a -7.2439 114a 0.0908 4.76
102a -7.2439 115a 0.3710 10.14
102a -7.2439 116a 0.4321 3.77
102a -7.2439 117a 0.4911 6.76

108 singlet∆E (eV): 7.27Osc. strength : 7.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8444 114a 0.0908 7.16
100a -7.4743 115a 0.3710 10.12
100a -7.4743 116a 0.4321 2.18
101a -7.3748 114a 0.0908 1.27
101a -7.3748 115a 0.3710 9.97
101a -7.3748 116a 0.4321 8.2
102a -7.2439 114a 0.0908 2.91
102a -7.2439 115a 0.3710 5.41
102a -7.2439 116a 0.4321 3.32
102a -7.2439 117a 0.4911 4.91

109 singlet∆E (eV): 7.28Osc. strength : 2.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7892 110a -0.7763 1.75
98a -8.6559 110a -0.7763 1.89
99a -7.8444 114a 0.0908 7.26
100a -7.4743 112a -0.1375 1.34
100a -7.4743 114a 0.0908 1.17
100a -7.4743 115a 0.3710 7
100a -7.4743 117a 0.4911 27.26
100a -7.4743 119a 0.6616 1.65
101a -7.3748 117a 0.4911 5.28
101a -7.3748 119a 0.6616 1.75

110 singlet∆E (eV): 7.28Osc. strength : 1.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8444 114a 0.0908 8.15
100a -7.4743 117a 0.4911 6.57
101a -7.3748 115a 0.3710 1.05
101a -7.3748 118a 0.6278 2.32
101a -7.3748 119a 0.6616 1.14
102a -7.2439 116a 0.4321 1.18
103a -7.2041 118a 0.6278 2.32
103a -7.2041 119a 0.6616 26.02
103a -7.2041 120a 0.7504 3.84
103a -7.2041 121a 0.7541 1.7

111 singlet∆E (eV): 7.29Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7265 105a -2.4464 1.27
90a -10.6302 105a -2.4464 6.25
91a -10.5332 105a -2.4464 73.22
94a -9.5320 109a -0.9085 1
96a -9.4003 109a -0.9085 3.58
97a -8.7892 109a -0.9085 1.24

112 singlet∆E (eV): 7.30Osc. strength : 5.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.3748 117a 0.4911 3.35
101a -7.3748 118a 0.6278 2.36
102a -7.2439 117a 0.4911 1.3
103a -7.2041 116a 0.4321 6.61
103a -7.2041 117a 0.4911 37.75
103a -7.2041 118a 0.6278 12.78
103a -7.2041 119a 0.6616 6.96
103a -7.2041 121a 0.7541 3.58
103a -7.2041 122a 0.8701 3.62
104a -7.1237 122a 0.8701 6.18

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4743 117a 0.4911 13.18
100a -7.4743 119a 0.6616 1.7
101a -7.3748 115a 0.3710 2.17
101a -7.3748 116a 0.4321 2.84
101a -7.3748 117a 0.4911 4.59
101a -7.3748 118a 0.6278 5.67
101a -7.3748 119a 0.6616 1.62
101a -7.3748 120a 0.7504 1.51
101a -7.3748 122a 0.8701 1.29
101a -7.3748 123a 0.8828 1.2

114 singlet∆E (eV): 7.34Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5332 105a -2.4464 4.92
94a -9.5320 109a -0.9085 9.5
95a -9.4152 109a -0.9085 3.55
96a -9.4003 109a -0.9085 30.93
97a -8.7892 109a -0.9085 5.34
97a -8.7892 110a -0.7763 4.41
98a -8.6559 109a -0.9085 2.9
98a -8.6559 110a -0.7763 2.1
98a -8.6559 111a -0.4377 1.77
101a -7.3748 116a 0.4321 3.53

115 singlet∆E (eV): 7.34Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5320 109a -0.9085 3.84
95a -9.4152 109a -0.9085 1.44
96a -9.4003 109a -0.9085 12.87
97a -8.7892 109a -0.9085 2.29
97a -8.7892 110a -0.7763 2.13
98a -8.6559 109a -0.9085 1.8
98a -8.6559 111a -0.4377 1.53
99a -7.8444 113a -0.0028 1.51
99a -7.8444 114a 0.0908 1.14
99a -7.8444 115a 0.3710 1.35

116 singlet∆E (eV): 7.36Osc. strength : 1.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4743 115a 0.3710 1.1
101a -7.3748 115a 0.3710 1.69
101a -7.3748 116a 0.4321 1.63
102a -7.2439 115a 0.3710 3.98
102a -7.2439 116a 0.4321 2.17
102a -7.2439 117a 0.4911 2.31
102a -7.2439 119a 0.6616 6.46
102a -7.2439 120a 0.7504 1.14
102a -7.2439 122a 0.8701 38.65
102a -7.2439 123a 0.8828 11.33

117 singlet∆E (eV): 7.37Osc. strength : 1.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.6559 111a -0.4377 57.66
98a -8.6559 112a -0.1375 3.06
98a -8.6559 113a -0.0028 2.4
99a -7.8444 113a -0.0028 1.7
99a -7.8444 115a 0.3710 5.53
100a -7.4743 115a 0.3710 1.42
101a -7.3748 115a 0.3710 3.64
102a -7.2439 122a 0.8701 2.05
104a -7.1237 119a 0.6616 3.23
104a -7.1237 123a 0.8828 2.7

118 singlet∆E (eV): 7.39Osc. strength : 5.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7265 105a -2.4464 1.69
90a -10.6302 105a -2.4464 3.3
91a -10.5332 105a -2.4464 1.52
92a -10.2924 106a -2.0810 33.53
98a -8.6559 111a -0.4377 1.4
100a -7.4743 116a 0.4321 11.15
100a -7.4743 117a 0.4911 1.44
100a -7.4743 118a 0.6278 6.64
100a -7.4743 119a 0.6616 7.09
100a -7.4743 120a 0.7504 1.89

119 singlet∆E (eV): 7.40Osc. strength : 6.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7265 105a -2.4464 2.29
90a -10.6302 105a -2.4464 4.72
91a -10.5332 105a -2.4464 1.04
91a -10.5332 106a -2.0810 1.38
92a -10.2924 106a -2.0810 38.75
100a -7.4743 116a 0.4321 10.48
100a -7.4743 117a 0.4911 3.65
100a -7.4743 118a 0.6278 3.31
100a -7.4743 119a 0.6616 5.86
100a -7.4743 120a 0.7504 1.22

120 singlet∆E (eV): 7.41Osc. strength : 8.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6302 105a -2.4464 1.45
92a -10.2924 106a -2.0810 3.12
98a -8.6559 111a -0.4377 11.08
99a -7.8444 113a -0.0028 2.12
99a -7.8444 115a 0.3710 4.78
99a -7.8444 116a 0.4321 1.34
100a -7.4743 117a 0.4911 1.34
101a -7.3748 115a 0.3710 1.19
101a -7.3748 117a 0.4911 1.78
101a -7.3748 118a 0.6278 8.37

121 singlet∆E (eV): 7.42Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6302 105a -2.4464 1.79
100a -7.4743 116a 0.4321 2.24
100a -7.4743 117a 0.4911 6.27
100a -7.4743 119a 0.6616 1.23
101a -7.3748 117a 0.4911 1.54
101a -7.3748 118a 0.6278 12.16
101a -7.3748 119a 0.6616 6.76
101a -7.3748 121a 0.7541 1.6
101a -7.3748 122a 0.8701 2.04
102a -7.2439 116a 0.4321 3.95

122 singlet∆E (eV): 7.44Osc. strength : 2.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6302 105a -2.4464 33.75
92a -10.2924 106a -2.0810 9.62
100a -7.4743 116a 0.4321 1.05
100a -7.4743 119a 0.6616 6.57
101a -7.3748 116a 0.4321 1
101a -7.3748 117a 0.4911 1.13
101a -7.3748 118a 0.6278 1.5
101a -7.3748 119a 0.6616 5.45
101a -7.3748 122a 0.8701 2.47
101a -7.3748 123a 0.8828 2.18

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6302 105a -2.4464 5.73
98a -8.6559 111a -0.4377 3.45
99a -7.8444 112a -0.1375 1.92
99a -7.8444 113a -0.0028 6.77
99a -7.8444 115a 0.3710 12.13
99a -7.8444 116a 0.4321 9.71
99a -7.8444 119a 0.6616 7.17
99a -7.8444 121a 0.7541 1.13
100a -7.4743 117a 0.4911 1.14
101a -7.3748 119a 0.6616 2.46

124 singlet∆E (eV): 7.46Osc. strength : 3.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6302 105a -2.4464 18.92
92a -10.2924 106a -2.0810 3.28
97a -8.7892 111a -0.4377 1.06
98a -8.6559 111a -0.4377 2.71
99a -7.8444 112a -0.1375 1.34
99a -7.8444 113a -0.0028 2.22
99a -7.8444 115a 0.3710 3.35
99a -7.8444 116a 0.4321 4.26
99a -7.8444 119a 0.6616 2.6
100a -7.4743 116a 0.4321 1.21

125 singlet∆E (eV): 7.47Osc. strength : 9.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6302 105a -2.4464 8.47
92a -10.2924 106a -2.0810 1.03
97a -8.7892 111a -0.4377 2.15
100a -7.4743 116a 0.4321 1.03
100a -7.4743 119a 0.6616 3.98
101a -7.3748 118a 0.6278 2.97
101a -7.3748 122a 0.8701 2.31
103a -7.2041 115a 0.3710 1.6
103a -7.2041 117a 0.4911 2.21
103a -7.2041 118a 0.6278 3.91

126 singlet∆E (eV): 7.49Osc. strength : 2.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.4003 110a -0.7763 1.68
97a -8.7892 111a -0.4377 7.84
99a -7.8444 116a 0.4321 1.33
99a -7.8444 119a 0.6616 1.16
100a -7.4743 116a 0.4321 4.15
100a -7.4743 118a 0.6278 47.88
100a -7.4743 119a 0.6616 1.33
100a -7.4743 121a 0.7541 7.39
101a -7.3748 117a 0.4911 1.65
101a -7.3748 119a 0.6616 2.04

127 singlet∆E (eV): 7.50Osc. strength : 9.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5320 110a -0.7763 1.2
96a -9.4003 110a -0.7763 3.57
97a -8.7892 111a -0.4377 60.75
97a -8.7892 112a -0.1375 3.1
98a -8.6559 112a -0.1375 1.77
100a -7.4743 118a 0.6278 6.92
100a -7.4743 119a 0.6616 2.8

128 singlet∆E (eV): 7.53Osc. strength : 4.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7265 105a -2.4464 3.47
94a -9.5320 110a -0.7763 1.16
96a -9.4003 110a -0.7763 5.14
102a -7.2439 122a 0.8701 1.14
103a -7.2041 116a 0.4321 2.28
103a -7.2041 119a 0.6616 25.99
103a -7.2041 120a 0.7504 1.39
103a -7.2041 121a 0.7541 1.47
103a -7.2041 122a 0.8701 31.17
103a -7.2041 123a 0.8828 7.78

129 singlet∆E (eV): 7.53Osc. strength : 4.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7265 105a -2.4464 14.71
94a -9.5320 110a -0.7763 6.14
95a -9.4152 110a -0.7763 3.14
96a -9.4003 109a -0.9085 2.12
96a -9.4003 110a -0.7763 26.26
97a -8.7892 110a -0.7763 2.84
97a -8.7892 111a -0.4377 1.98
98a -8.6559 110a -0.7763 2.24
101a -7.3748 119a 0.6616 3.71
101a -7.3748 122a 0.8701 2.82

130 singlet∆E (eV): 7.54Osc. strength : 6.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5320 110a -0.7763 2.17
95a -9.4152 110a -0.7763 1.04
96a -9.4003 110a -0.7763 8.76
97a -8.7892 111a -0.4377 3.74
99a -7.8444 115a 0.3710 1.22
99a -7.8444 116a 0.4321 10.33
100a -7.4743 119a 0.6616 1.54
101a -7.3748 119a 0.6616 10.42
101a -7.3748 120a 0.7504 1.32
101a -7.3748 121a 0.7541 1.59

131 singlet∆E (eV): 7.54Osc. strength : 3.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7265 105a -2.4464 1.09
97a -8.7892 111a -0.4377 1.7
99a -7.8444 115a 0.3710 23.58
99a -7.8444 116a 0.4321 9.57
99a -7.8444 117a 0.4911 1.4
99a -7.8444 119a 0.6616 1.94
99a -7.8444 123a 0.8828 2.62
100a -7.4743 117a 0.4911 1.04
100a -7.4743 119a 0.6616 1.93
100a -7.4743 120a 0.7504 1.14

132 singlet∆E (eV): 7.56Osc. strength : 4.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7265 105a -2.4464 40.13
89a -10.7265 106a -2.0810 1.98
90a -10.6302 105a -2.4464 4.06
91a -10.5332 105a -2.4464 1.32
91a -10.5332 106a -2.0810 1.58
93a -10.0319 108a -1.6694 1.07
94a -9.5320 110a -0.7763 1.65
95a -9.4152 110a -0.7763 1.06
96a -9.4003 110a -0.7763 7.44
97a -8.7892 110a -0.7763 1.08

133 singlet∆E (eV): 7.57Osc. strength : 3.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8444 115a 0.3710 2.49
99a -7.8444 116a 0.4321 3.81
101a -7.3748 118a 0.6278 1.17
101a -7.3748 119a 0.6616 1.51
101a -7.3748 120a 0.7504 18.03
101a -7.3748 121a 0.7541 8.11
101a -7.3748 122a 0.8701 1.08
103a -7.2041 124a 1.0647 3.78
104a -7.1237 119a 0.6616 1.74
104a -7.1237 120a 0.7504 24.86

134 singlet∆E (eV): 7.57Osc. strength : 2.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7265 105a -2.4464 11.02
91a -10.5332 106a -2.0810 1.52
93a -10.0319 108a -1.6694 1.13
96a -9.4003 110a -0.7763 1
99a -7.8444 115a 0.3710 3.51
99a -7.8444 116a 0.4321 5.66
99a -7.8444 117a 0.4911 6.58
100a -7.4743 118a 0.6278 5.26
100a -7.4743 121a 0.7541 1.75
101a -7.3748 117a 0.4911 1.14

135 singlet∆E (eV): 7.59Osc. strength : 6.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7265 105a -2.4464 1.06
99a -7.8444 116a 0.4321 1.26
100a -7.4743 118a 0.6278 1.56
100a -7.4743 121a 0.7541 1.61
100a -7.4743 122a 0.8701 2.32
100a -7.4743 123a 0.8828 1.19
102a -7.2439 118a 0.6278 2.06
102a -7.2439 119a 0.6616 1.86
102a -7.2439 121a 0.7541 28.76
102a -7.2439 122a 0.8701 3.02

136 singlet∆E (eV): 7.59Osc. strength : 3.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -10.0319 108a -1.6694 1.47
100a -7.4743 115a 0.3710 2.54
100a -7.4743 118a 0.6278 3.59
100a -7.4743 119a 0.6616 7.17
100a -7.4743 120a 0.7504 2
100a -7.4743 121a 0.7541 11.62
100a -7.4743 122a 0.8701 14.88
100a -7.4743 123a 0.8828 5.3
100a -7.4743 124a 1.0647 1.81
100a -7.4743 125a 1.1975 1.4

137 singlet∆E (eV): 7.60Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7265 105a -2.4464 1.18
93a -10.0319 107a -1.7524 14.75
93a -10.0319 108a -1.6694 10.21
99a -7.8444 117a 0.4911 1.61
101a -7.3748 118a 0.6278 1.03
101a -7.3748 119a 0.6616 1.61
103a -7.2041 117a 0.4911 1.34
103a -7.2041 118a 0.6278 5.48
103a -7.2041 119a 0.6616 2.61
103a -7.2041 120a 0.7504 3.89

138 singlet∆E (eV): 7.60Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5332 106a -2.0810 3.31
93a -10.0319 107a -1.7524 15.68
93a -10.0319 108a -1.6694 8.94
103a -7.2041 118a 0.6278 1.71
103a -7.2041 120a 0.7504 44.06
103a -7.2041 121a 0.7541 3.81
103a -7.2041 123a 0.8828 7.32
103a -7.2041 124a 1.0647 2.35

139 singlet∆E (eV): 7.61Osc. strength : 7.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5332 106a -2.0810 9.62
93a -10.0319 107a -1.7524 15.7
93a -10.0319 108a -1.6694 7.05
102a -7.2439 123a 0.8828 1.15
103a -7.2041 120a 0.7504 19.46
103a -7.2041 121a 0.7541 1.19
103a -7.2041 122a 0.8701 2.38
103a -7.2041 123a 0.8828 10.92
103a -7.2041 124a 1.0647 8.44
104a -7.1237 124a 1.0647 7.31

140 singlet∆E (eV): 7.63Osc. strength : 3.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7265 105a -2.4464 2.32
90a -10.6302 106a -2.0810 4.43
91a -10.5332 106a -2.0810 65.83
93a -10.0319 107a -1.7524 8.01
93a -10.0319 108a -1.6694 3.82
104a -7.1237 124a 1.0647 2.46

141 singlet∆E (eV): 7.65Osc. strength : 2.74E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.3748 120a 0.7504 1.63
101a -7.3748 121a 0.7541 5.61
102a -7.2439 118a 0.6278 8.04
102a -7.2439 120a 0.7504 9.86
102a -7.2439 121a 0.7541 35.06
102a -7.2439 122a 0.8701 7.52
102a -7.2439 123a 0.8828 13.41
102a -7.2439 126a 1.2663 2.26
102a -7.2439 128a 1.4317 1.55
104a -7.1237 121a 0.7541 3.18

142 singlet∆E (eV): 7.65Osc. strength : 3.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5332 106a -2.0810 1.46
99a -7.8444 117a 0.4911 1.96
100a -7.4743 121a 0.7541 3.31
100a -7.4743 123a 0.8828 7.73
100a -7.4743 124a 1.0647 1.67
101a -7.3748 118a 0.6278 2.08
101a -7.3748 120a 0.7504 6.62
101a -7.3748 121a 0.7541 29.55
101a -7.3748 124a 1.0647 2.41
102a -7.2439 118a 0.6278 1.28

143 singlet∆E (eV): 7.66Osc. strength : 7.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7265 105a -2.4464 1.68
89a -10.7265 107a -1.7524 1.63
92a -10.2924 107a -1.7524 1.17
92a -10.2924 108a -1.6694 1.33
92a -10.2924 109a -0.9085 1.43
93a -10.0319 108a -1.6694 1.1
94a -9.5320 109a -0.9085 3.81
96a -9.4003 109a -0.9085 1.23
99a -7.8444 112a -0.1375 1.19
99a -7.8444 115a 0.3710 1.12

144 singlet∆E (eV): 7.67Osc. strength : 8.23E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2924 107a -1.7524 1.23
92a -10.2924 109a -0.9085 1.4
93a -10.0319 107a -1.7524 9.93
93a -10.0319 108a -1.6694 9.62
93a -10.0319 109a -0.9085 1.02
95a -9.4152 109a -0.9085 1.29
99a -7.8444 112a -0.1375 1.29
99a -7.8444 115a 0.3710 2.59
99a -7.8444 117a 0.4911 20.57
99a -7.8444 118a 0.6278 2.85

145 singlet∆E (eV): 7.68Osc. strength : 5.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2924 108a -1.6694 2.39
92a -10.2924 109a -0.9085 6
93a -10.0319 107a -1.7524 8.17
93a -10.0319 108a -1.6694 7.19
94a -9.5320 109a -0.9085 3.44
100a -7.4743 115a 0.3710 1.14
100a -7.4743 119a 0.6616 5.34
100a -7.4743 121a 0.7541 8.55
100a -7.4743 122a 0.8701 8.34
100a -7.4743 123a 0.8828 14.66

146 singlet∆E (eV): 7.69Osc. strength : 7.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6302 106a -2.0810 1.42
92a -10.2924 108a -1.6694 1.24
92a -10.2924 109a -0.9085 3.17
93a -10.0319 107a -1.7524 13.79
93a -10.0319 108a -1.6694 11.87
94a -9.5320 109a -0.9085 1.04
99a -7.8444 115a 0.3710 1.01
99a -7.8444 117a 0.4911 1.98
100a -7.4743 123a 0.8828 10.01
100a -7.4743 124a 1.0647 2.11

147 singlet∆E (eV): 7.70Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2924 109a -0.9085 4.37
93a -10.0319 107a -1.7524 6.64
93a -10.0319 108a -1.6694 11.74
94a -9.5320 109a -0.9085 26.45
94a -9.5320 110a -0.7763 1.53
95a -9.4152 109a -0.9085 34.19
96a -9.4003 109a -0.9085 1.27
99a -7.8444 117a 0.4911 1.04
100a -7.4743 123a 0.8828 1.37

148 singlet∆E (eV): 7.73Osc. strength : 2.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7265 106a -2.0810 1.17
93a -10.0319 108a -1.6694 2.73
98a -8.6559 112a -0.1375 3.64
99a -7.8444 115a 0.3710 1.2
99a -7.8444 117a 0.4911 1.1
99a -7.8444 118a 0.6278 3.04
99a -7.8444 119a 0.6616 2.1
100a -7.4743 123a 0.8828 2.73
101a -7.3748 121a 0.7541 4.25
101a -7.3748 122a 0.8701 6.49

149 singlet∆E (eV): 7.75Osc. strength : 6.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5332 109a -0.9085 1.67
92a -10.2924 107a -1.7524 2.31
92a -10.2924 108a -1.6694 12.34
92a -10.2924 109a -0.9085 23.86
92a -10.2924 110a -0.7763 3.71
93a -10.0319 107a -1.7524 1.82
93a -10.0319 108a -1.6694 5.5
94a -9.5320 109a -0.9085 1.34
95a -9.4152 109a -0.9085 25.43
96a -9.4003 109a -0.9085 2.79

150 singlet∆E (eV): 7.75Osc. strength : 3.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7265 106a -2.0810 1.34
90a -10.6302 106a -2.0810 39.95
92a -10.2924 107a -1.7524 1.15
94a -9.5320 109a -0.9085 1.57
96a -9.4003 109a -0.9085 1.15
98a -8.6559 112a -0.1375 18.7
98a -8.6559 114a 0.0908 1.39
100a -7.4743 119a 0.6616 1.12
100a -7.4743 120a 0.7504 6.05
100a -7.4743 124a 1.0647 2.76

151 singlet∆E (eV): 7.76Osc. strength : 4.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6302 106a -2.0810 4.8
95a -9.4152 109a -0.9085 2.61
98a -8.6559 112a -0.1375 5.65
100a -7.4743 119a 0.6616 5.02
100a -7.4743 120a 0.7504 42.09
100a -7.4743 121a 0.7541 2.45
100a -7.4743 123a 0.8828 3.02
100a -7.4743 124a 1.0647 6.43
101a -7.3748 120a 0.7504 6.02
101a -7.3748 124a 1.0647 2.56

152 singlet∆E (eV): 7.77Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7265 106a -2.0810 4.68
95a -9.4152 109a -0.9085 1.03
98a -8.6559 112a -0.1375 4.22
99a -7.8444 117a 0.4911 1.6
99a -7.8444 118a 0.6278 1.26
100a -7.4743 120a 0.7504 1.46
102a -7.2439 117a 0.4911 2.72
102a -7.2439 123a 0.8828 3.26
102a -7.2439 124a 1.0647 40.67
102a -7.2439 126a 1.2663 7.84

153 singlet∆E (eV): 7.77Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6302 106a -2.0810 9.45
92a -10.2924 108a -1.6694 4.6
92a -10.2924 109a -0.9085 4.19
92a -10.2924 110a -0.7763 1.72
93a -10.0319 108a -1.6694 3.37
94a -9.5320 109a -0.9085 13.1
95a -9.4152 109a -0.9085 4.85
96a -9.4003 109a -0.9085 5.25
98a -8.6559 112a -0.1375 15.53
98a -8.6559 114a 0.0908 1.29

154 singlet∆E (eV): 7.78Osc. strength : 4.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7265 106a -2.0810 5.39
90a -10.6302 106a -2.0810 2.59
92a -10.2924 107a -1.7524 5.6
92a -10.2924 109a -0.9085 1.42
94a -9.5320 109a -0.9085 11.17
94a -9.5320 110a -0.7763 1.28
95a -9.4152 109a -0.9085 6.24
96a -9.4003 109a -0.9085 5.98
98a -8.6559 112a -0.1375 8.13
100a -7.4743 118a 0.6278 1.15

155 singlet∆E (eV): 7.79Osc. strength : 2.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6302 106a -2.0810 3.45
92a -10.2924 107a -1.7524 1.34
92a -10.2924 110a -0.7763 1.02
94a -9.5320 109a -0.9085 3.2
95a -9.4152 109a -0.9085 2.07
96a -9.4003 109a -0.9085 1.71
98a -8.6559 112a -0.1375 6.96
99a -7.8444 116a 0.4321 3.04
99a -7.8444 119a 0.6616 6.36
100a -7.4743 116a 0.4321 1.5

156 singlet∆E (eV): 7.79Osc. strength : 4.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7265 106a -2.0810 9.44
89a -10.7265 107a -1.7524 1.77
90a -10.6302 106a -2.0810 5.78
91a -10.5332 107a -1.7524 2.09
92a -10.2924 107a -1.7524 4.69
94a -9.5320 110a -0.7763 2.24
98a -8.6559 112a -0.1375 2.01
99a -7.8444 119a 0.6616 1.08
100a -7.4743 120a 0.7504 2.28
101a -7.3748 119a 0.6616 1.34

157 singlet∆E (eV): 7.80Osc. strength : 4.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7265 106a -2.0810 1.01
90a -10.6302 106a -2.0810 2.27
94a -9.5320 109a -0.9085 3.76
95a -9.4152 109a -0.9085 5.57
96a -9.4003 109a -0.9085 3.33
100a -7.4743 118a 0.6278 3.55
100a -7.4743 120a 0.7504 7.2
100a -7.4743 121a 0.7541 19.87
100a -7.4743 122a 0.8701 9.65
100a -7.4743 123a 0.8828 2.42

158 singlet∆E (eV): 7.80Osc. strength : 2.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7265 106a -2.0810 5.98
90a -10.6302 106a -2.0810 5.51
98a -8.6559 112a -0.1375 1.22
100a -7.4743 118a 0.6278 2.41
100a -7.4743 120a 0.7504 3.52
100a -7.4743 121a 0.7541 6.58
100a -7.4743 122a 0.8701 14.04
100a -7.4743 124a 1.0647 4.39
101a -7.3748 123a 0.8828 1.34
102a -7.2439 124a 1.0647 2.14

159 singlet∆E (eV): 7.81Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7265 106a -2.0810 6.48
92a -10.2924 110a -0.7763 1.45
94a -9.5320 109a -0.9085 1.74
95a -9.4152 109a -0.9085 1.68
96a -9.4003 109a -0.9085 1.24
99a -7.8444 116a 0.4321 8.56
99a -7.8444 118a 0.6278 4.44
99a -7.8444 119a 0.6616 15.88
99a -7.8444 120a 0.7504 2.43
99a -7.8444 122a 0.8701 1.11

160 singlet∆E (eV): 7.81Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7265 106a -2.0810 4.89
90a -10.6302 106a -2.0810 1.43
94a -9.5320 110a -0.7763 3.02
95a -9.4152 110a -0.7763 1.03
99a -7.8444 116a 0.4321 2.16
99a -7.8444 119a 0.6616 4.3
100a -7.4743 121a 0.7541 3.62
100a -7.4743 122a 0.8701 6.53
101a -7.3748 123a 0.8828 1
101a -7.3748 124a 1.0647 1.23

161 singlet∆E (eV): 7.82Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7265 106a -2.0810 2.31
94a -9.5320 110a -0.7763 2.69
95a -9.4152 110a -0.7763 1.09
97a -8.7892 112a -0.1375 1.3
98a -8.6559 112a -0.1375 1.13
99a -7.8444 116a 0.4321 4.55
99a -7.8444 117a 0.4911 2.41
99a -7.8444 119a 0.6616 11.8
100a -7.4743 122a 0.8701 1.37
100a -7.4743 123a 0.8828 1.72

162 singlet∆E (eV): 7.83Osc. strength : 3.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7265 106a -2.0810 12.16
92a -10.2924 107a -1.7524 8.73
92a -10.2924 110a -0.7763 1.57
94a -9.5320 110a -0.7763 8.34
95a -9.4152 110a -0.7763 2.1
99a -7.8444 118a 0.6278 16.54
99a -7.8444 121a 0.7541 2.35
102a -7.2439 125a 1.1975 2.43
102a -7.2439 126a 1.2663 2.13
102a -7.2439 127a 1.3602 2.32

163 singlet∆E (eV): 7.84Osc. strength : 7.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5320 110a -0.7763 3.79
95a -9.4152 109a -0.9085 1.35
95a -9.4152 110a -0.7763 1.08
98a -8.6559 112a -0.1375 4.64
99a -7.8444 116a 0.4321 2.62
99a -7.8444 117a 0.4911 2.53
99a -7.8444 118a 0.6278 23.85
99a -7.8444 119a 0.6616 6.16
99a -7.8444 121a 0.7541 5.29
100a -7.4743 122a 0.8701 1.78

164 singlet∆E (eV): 7.85Osc. strength : 3.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7265 106a -2.0810 10.67
92a -10.2924 110a -0.7763 1.63
93a -10.0319 108a -1.6694 1.87
94a -9.5320 109a -0.9085 1.34
94a -9.5320 110a -0.7763 19.15
95a -9.4152 110a -0.7763 13.71
96a -9.4003 110a -0.7763 1.42
98a -8.6559 112a -0.1375 1.36
99a -7.8444 118a 0.6278 11.67
99a -7.8444 121a 0.7541 1.43

165 singlet∆E (eV): 7.85Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7265 106a -2.0810 3.09
92a -10.2924 107a -1.7524 7.81
94a -9.5320 110a -0.7763 11.35
95a -9.4152 110a -0.7763 8.06
99a -7.8444 116a 0.4321 1.16
99a -7.8444 119a 0.6616 1.48
102a -7.2439 119a 0.6616 1.23
102a -7.2439 120a 0.7504 1.73
102a -7.2439 121a 0.7541 1.71
102a -7.2439 125a 1.1975 13.53

166 singlet∆E (eV): 7.86Osc. strength : 3.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7265 106a -2.0810 1.51
89a -10.7265 107a -1.7524 1.05
92a -10.2924 107a -1.7524 39.61
92a -10.2924 108a -1.6694 4.42
92a -10.2924 110a -0.7763 7.97
94a -9.5320 110a -0.7763 3.58
95a -9.4152 110a -0.7763 1.45
99a -7.8444 118a 0.6278 1.52
102a -7.2439 125a 1.1975 2
102a -7.2439 127a 1.3602 1.63

167 singlet∆E (eV): 7.89Osc. strength : 3.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7265 107a -1.7524 2.32
90a -10.6302 108a -1.6694 2.89
91a -10.5332 108a -1.6694 1.85
92a -10.2924 107a -1.7524 6.17
92a -10.2924 108a -1.6694 5.93
92a -10.2924 109a -0.9085 11.5
92a -10.2924 110a -0.7763 7.56
95a -9.4152 110a -0.7763 1.67
98a -8.6559 113a -0.0028 11.44
99a -7.8444 119a 0.6616 1.32

168 singlet∆E (eV): 7.89Osc. strength : 8.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2924 108a -1.6694 1.64
92a -10.2924 109a -0.9085 3.41
92a -10.2924 110a -0.7763 5.14
97a -8.7892 112a -0.1375 2.69
98a -8.6559 113a -0.0028 2.12
102a -7.2439 122a 0.8701 3.03
102a -7.2439 123a 0.8828 11.6
102a -7.2439 124a 1.0647 1.08
102a -7.2439 126a 1.2663 14.78
102a -7.2439 128a 1.4317 21.01

169 singlet∆E (eV): 7.90Osc. strength : 9.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2924 109a -0.9085 2.6
92a -10.2924 110a -0.7763 2.36
95a -9.4152 110a -0.7763 1.42
97a -8.7892 111a -0.4377 1.33
97a -8.7892 112a -0.1375 22.17
97a -8.7892 113a -0.0028 2.01
97a -8.7892 114a 0.0908 1.29
98a -8.6559 111a -0.4377 1.37
98a -8.6559 113a -0.0028 16.98
98a -8.6559 116a 0.4321 2.14

170 singlet∆E (eV): 7.92Osc. strength : 8.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7892 111a -0.4377 1.02
97a -8.7892 112a -0.1375 2.83
98a -8.6559 113a -0.0028 13.72
98a -8.6559 114a 0.0908 1.33
98a -8.6559 116a 0.4321 1.36
100a -7.4743 124a 1.0647 6.76
100a -7.4743 125a 1.1975 1.19
100a -7.4743 126a 1.2663 2.02
101a -7.3748 124a 1.0647 18.91
101a -7.3748 125a 1.1975 1.89

171 singlet∆E (eV): 7.92Osc. strength : 2.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7265 107a -1.7524 1.88
90a -10.6302 108a -1.6694 1.09
91a -10.5332 108a -1.6694 1.08
92a -10.2924 107a -1.7524 4.33
92a -10.2924 108a -1.6694 1.07
92a -10.2924 109a -0.9085 7.49
92a -10.2924 110a -0.7763 15.28
94a -9.5320 110a -0.7763 1.45
97a -8.7892 112a -0.1375 13.59
97a -8.7892 114a 0.0908 1.34

172 singlet∆E (eV): 7.93Osc. strength : 7.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4743 125a 1.1975 1.1
100a -7.4743 126a 1.2663 1.44
103a -7.2041 122a 0.8701 3.44
103a -7.2041 123a 0.8828 1.48
103a -7.2041 124a 1.0647 1.69
103a -7.2041 125a 1.1975 9.99
103a -7.2041 127a 1.3602 4.18
103a -7.2041 128a 1.4317 8.77
103a -7.2041 129a 1.5373 40.44
103a -7.2041 130a 1.6213 3.86

173 singlet∆E (eV): 7.93Osc. strength : 5.10E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7892 111a -0.4377 2.45
97a -8.7892 112a -0.1375 15.45
97a -8.7892 114a 0.0908 1.87
98a -8.6559 113a -0.0028 20.4
100a -7.4743 123a 0.8828 2.31
100a -7.4743 125a 1.1975 3.81
100a -7.4743 126a 1.2663 4.31
101a -7.3748 123a 0.8828 1
101a -7.3748 124a 1.0647 1.02
101a -7.3748 125a 1.1975 2.43

174 singlet∆E (eV): 7.94Osc. strength : 6.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4152 110a -0.7763 1.74
100a -7.4743 122a 0.8701 1.77
100a -7.4743 124a 1.0647 1.87
100a -7.4743 125a 1.1975 6.72
100a -7.4743 126a 1.2663 13.63
100a -7.4743 127a 1.3602 2.33
101a -7.3748 125a 1.1975 1.71
101a -7.3748 126a 1.2663 7.72
102a -7.2439 124a 1.0647 11.67
102a -7.2439 125a 1.1975 2.65

175 singlet∆E (eV): 7.95Osc. strength : 1.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7892 112a -0.1375 3.45
100a -7.4743 122a 0.8701 1.1
100a -7.4743 124a 1.0647 4.76
100a -7.4743 125a 1.1975 1.98
100a -7.4743 126a 1.2663 7.99
101a -7.3748 124a 1.0647 1.83
101a -7.3748 125a 1.1975 3.73
101a -7.3748 127a 1.3602 1.96
102a -7.2439 118a 0.6278 1.09
102a -7.2439 124a 1.0647 9.39

176 singlet∆E (eV): 7.96Osc. strength : 7.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5320 110a -0.7763 9.1
95a -9.4152 110a -0.7763 31.5
95a -9.4152 111a -0.4377 1.46
96a -9.4003 110a -0.7763 13.07
100a -7.4743 125a 1.1975 3.27
101a -7.3748 125a 1.1975 5.65
103a -7.2041 124a 1.0647 2.01
103a -7.2041 125a 1.1975 16.61
103a -7.2041 126a 1.2663 1.4

177 singlet∆E (eV): 7.96Osc. strength : 5.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5320 110a -0.7763 4.73
95a -9.4152 110a -0.7763 12.1
96a -9.4003 110a -0.7763 5.42
100a -7.4743 126a 1.2663 1.74
101a -7.3748 126a 1.2663 3.6
102a -7.2439 124a 1.0647 1.04
102a -7.2439 126a 1.2663 1.12
103a -7.2041 123a 0.8828 1.15
103a -7.2041 124a 1.0647 7.75
103a -7.2041 125a 1.1975 39.06

178 singlet∆E (eV): 7.97Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2924 110a -0.7763 1.07
97a -8.7892 112a -0.1375 4.78
97a -8.7892 113a -0.0028 3.65
97a -8.7892 114a 0.0908 2.18
99a -7.8444 123a 0.8828 2.09
100a -7.4743 120a 0.7504 1.58
100a -7.4743 121a 0.7541 1.01
100a -7.4743 125a 1.1975 3.36
100a -7.4743 127a 1.3602 1.98
101a -7.3748 125a 1.1975 20.23

179 singlet∆E (eV): 7.98Osc. strength : 1.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7892 112a -0.1375 3.44
98a -8.6559 113a -0.0028 4.04
99a -7.8444 115a 0.3710 4.1
99a -7.8444 118a 0.6278 4.1
99a -7.8444 119a 0.6616 2.96
99a -7.8444 121a 0.7541 21.14
99a -7.8444 122a 0.8701 19.24
99a -7.8444 123a 0.8828 10.06
99a -7.8444 124a 1.0647 1.56
99a -7.8444 125a 1.1975 1.65

180 singlet∆E (eV): 7.99Osc. strength : 2.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7265 106a -2.0810 2.01
89a -10.7265 107a -1.7524 2.1
91a -10.5332 107a -1.7524 3.85
92a -10.2924 107a -1.7524 2.02
94a -9.5320 110a -0.7763 1.72
95a -9.4152 110a -0.7763 1.6
97a -8.7892 112a -0.1375 1.55
97a -8.7892 113a -0.0028 1.17
98a -8.6559 114a 0.0908 5.99
98a -8.6559 115a 0.3710 2.36

181 singlet∆E (eV): 7.99Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7265 106a -2.0810 1.77
89a -10.7265 107a -1.7524 3.43
90a -10.6302 108a -1.6694 1.97
91a -10.5332 107a -1.7524 2.13
91a -10.5332 108a -1.6694 2.86
92a -10.2924 108a -1.6694 1.25
92a -10.2924 110a -0.7763 2.18
97a -8.7892 112a -0.1375 1.76
97a -8.7892 113a -0.0028 1.72
99a -7.8444 123a 0.8828 1.67

182 singlet∆E (eV): 8.00Osc. strength : 8.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5332 107a -1.7524 1.48
95a -9.4152 111a -0.4377 1.14
96a -9.4003 111a -0.4377 4.24
97a -8.7892 113a -0.0028 12.65
97a -8.7892 114a 0.0908 5.47
98a -8.6559 112a -0.1375 2.11
98a -8.6559 113a -0.0028 4.11
98a -8.6559 114a 0.0908 12.16
98a -8.6559 115a 0.3710 5.71
98a -8.6559 116a 0.4321 2.82

183 singlet∆E (eV): 8.01Osc. strength : 2.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.4003 111a -0.4377 1.05
97a -8.7892 113a -0.0028 1.32
97a -8.7892 114a 0.0908 1.97
98a -8.6559 114a 0.0908 3.97
98a -8.6559 115a 0.3710 2.2
99a -7.8444 121a 0.7541 1.99
99a -7.8444 122a 0.8701 1.23
99a -7.8444 123a 0.8828 1.19
100a -7.4743 125a 1.1975 2.51
101a -7.3748 126a 1.2663 2.56

184 singlet∆E (eV): 8.01Osc. strength : 5.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7265 106a -2.0810 1.57
90a -10.6302 107a -1.7524 1.53
90a -10.6302 108a -1.6694 1.08
91a -10.5332 107a -1.7524 4.71
91a -10.5332 108a -1.6694 1.56
92a -10.2924 107a -1.7524 1
92a -10.2924 108a -1.6694 1.44
97a -8.7892 112a -0.1375 6.17
97a -8.7892 113a -0.0028 12.97
97a -8.7892 114a 0.0908 9.1

185 singlet∆E (eV): 8.03Osc. strength : 6.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6302 107a -1.7524 1.17
91a -10.5332 107a -1.7524 2.04
91a -10.5332 108a -1.6694 3.81
92a -10.2924 108a -1.6694 2.99
92a -10.2924 110a -0.7763 1.46
97a -8.7892 113a -0.0028 8.32
97a -8.7892 114a 0.0908 3.55
98a -8.6559 114a 0.0908 2.17
99a -7.8444 123a 0.8828 1.55
100a -7.4743 125a 1.1975 4.04

186 singlet∆E (eV): 8.04Osc. strength : 8.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5332 108a -1.6694 4.53
91a -10.5332 109a -0.9085 1.69
92a -10.2924 108a -1.6694 1.95
92a -10.2924 110a -0.7763 1.08
96a -9.4003 111a -0.4377 2.15
98a -8.6559 114a 0.0908 1.16
99a -7.8444 121a 0.7541 1.47
103a -7.2041 123a 0.8828 1.72
103a -7.2041 124a 1.0647 3.35
103a -7.2041 128a 1.4317 5.36

187 singlet∆E (eV): 8.04Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7892 113a -0.0028 3.66
98a -8.6559 114a 0.0908 2.28
99a -7.8444 121a 0.7541 1.84
99a -7.8444 122a 0.8701 1.4
99a -7.8444 123a 0.8828 5.49
99a -7.8444 124a 1.0647 3.87
100a -7.4743 125a 1.1975 16.33
101a -7.3748 125a 1.1975 12.62
101a -7.3748 126a 1.2663 1.39
101a -7.3748 130a 1.6213 1.84

188 singlet∆E (eV): 8.06Osc. strength : 2.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6302 108a -1.6694 4.67
90a -10.6302 109a -0.9085 3.62
91a -10.5332 108a -1.6694 10.98
91a -10.5332 109a -0.9085 10.53
91a -10.5332 110a -0.7763 1.67
92a -10.2924 108a -1.6694 1.64
99a -7.8444 121a 0.7541 1.76
99a -7.8444 123a 0.8828 2.23
101a -7.3748 129a 1.5373 1.35
102a -7.2439 128a 1.4317 1.26

189 singlet∆E (eV): 8.07Osc. strength : 9.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5332 107a -1.7524 12.59
92a -10.2924 108a -1.6694 1.9
95a -9.4152 111a -0.4377 9.39
96a -9.4003 111a -0.4377 1.24
101a -7.3748 128a 1.4317 1.29
102a -7.2439 122a 0.8701 1.43
102a -7.2439 125a 1.1975 1.82
102a -7.2439 127a 1.3602 7.47
102a -7.2439 128a 1.4317 2.9
102a -7.2439 129a 1.5373 19.13

190 singlet∆E (eV): 8.07Osc. strength : 2.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.4003 111a -0.4377 1.11
97a -8.7892 113a -0.0028 1.06
99a -7.8444 119a 0.6616 2.02
99a -7.8444 121a 0.7541 3.42
99a -7.8444 122a 0.8701 6.5
99a -7.8444 123a 0.8828 20.03
99a -7.8444 124a 1.0647 1.26
100a -7.4743 125a 1.1975 10.12
101a -7.3748 122a 0.8701 1.51
101a -7.3748 125a 1.1975 12.92

191 singlet∆E (eV): 8.07Osc. strength : 3.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5332 107a -1.7524 2.12
91a -10.5332 109a -0.9085 1.27
95a -9.4152 110a -0.7763 1.39
95a -9.4152 111a -0.4377 28.75
95a -9.4152 113a -0.0028 2.3
96a -9.4003 111a -0.4377 4.68
98a -8.6559 114a 0.0908 1.63
99a -7.8444 122a 0.8701 1.12
101a -7.3748 127a 1.3602 1.44
101a -7.3748 130a 1.6213 1

192 singlet∆E (eV): 8.08Osc. strength : 5.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -11.4893 105a -2.4464 3.15
89a -10.7265 107a -1.7524 2.74
90a -10.6302 108a -1.6694 8.14
90a -10.6302 109a -0.9085 3.3
91a -10.5332 108a -1.6694 6.24
91a -10.5332 109a -0.9085 8.51
91a -10.5332 110a -0.7763 1.21
96a -9.4003 111a -0.4377 2.03
98a -8.6559 114a 0.0908 1.41
99a -7.8444 120a 0.7504 1.12

193 singlet∆E (eV): 8.09Osc. strength : 1.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5332 109a -0.9085 1.02
95a -9.4152 111a -0.4377 1.67
99a -7.8444 123a 0.8828 2.59
101a -7.3748 129a 1.5373 1.03
102a -7.2439 126a 1.2663 1.46
102a -7.2439 127a 1.3602 1.03
103a -7.2041 126a 1.2663 35.92
103a -7.2041 127a 1.3602 27.35
103a -7.2041 129a 1.5373 5.92
103a -7.2041 132a 1.7349 1.45

194 singlet∆E (eV): 8.09Osc. strength : 3.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -11.7389 105a -2.4464 1.49
88a -11.4893 105a -2.4464 12.69
89a -10.7265 106a -2.0810 1.75
91a -10.5332 107a -1.7524 8.37
93a -10.0319 109a -0.9085 1.49
96a -9.4003 111a -0.4377 2.05
97a -8.7892 113a -0.0028 2.58
97a -8.7892 114a 0.0908 1.17
98a -8.6559 114a 0.0908 5.16
99a -7.8444 118a 0.6278 1.2

195 singlet∆E (eV): 8.10Osc. strength : 2.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -11.4893 105a -2.4464 5.01
90a -10.6302 109a -0.9085 1.43
91a -10.5332 107a -1.7524 1.45
91a -10.5332 109a -0.9085 2.73
92a -10.2924 108a -1.6694 2.44
93a -10.0319 109a -0.9085 1.48
93a -10.0319 110a -0.7763 1.14
95a -9.4152 111a -0.4377 3.77
96a -9.4003 111a -0.4377 1.05
99a -7.8444 120a 0.7504 5.89

196 singlet∆E (eV): 8.11Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -11.7389 105a -2.4464 1.99
87a -11.7047 105a -2.4464 1.52
88a -11.4893 105a -2.4464 17.16
90a -10.6302 107a -1.7524 2.96
91a -10.5332 107a -1.7524 9.75
92a -10.2924 108a -1.6694 8.32
92a -10.2924 109a -0.9085 1.24
92a -10.2924 110a -0.7763 3.17
95a -9.4152 111a -0.4377 13.53
96a -9.4003 111a -0.4377 3.45

197 singlet∆E (eV): 8.11Osc. strength : 2.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -11.4893 105a -2.4464 13.75
90a -10.6302 107a -1.7524 3.14
90a -10.6302 108a -1.6694 1.51
91a -10.5332 107a -1.7524 4.27
97a -8.7892 113a -0.0028 1.48
97a -8.7892 114a 0.0908 1.96
98a -8.6559 114a 0.0908 1.16
100a -7.4743 126a 1.2663 2.77
100a -7.4743 127a 1.3602 2.65
100a -7.4743 128a 1.4317 14.16

198 singlet∆E (eV): 8.13Osc. strength : 1.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7265 107a -1.7524 1.93
91a -10.5332 107a -1.7524 4.75
96a -9.4003 111a -0.4377 1.9
99a -7.8444 119a 0.6616 3.14
99a -7.8444 120a 0.7504 47.57
99a -7.8444 121a 0.7541 3.25
99a -7.8444 124a 1.0647 4.09
100a -7.4743 128a 1.4317 4.11
100a -7.4743 129a 1.5373 1.01
101a -7.3748 126a 1.2663 1.48

199 singlet∆E (eV): 8.13Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -11.7047 105a -2.4464 1.02
88a -11.4893 105a -2.4464 5.04
89a -10.7265 107a -1.7524 4.84
90a -10.6302 107a -1.7524 6.92
90a -10.6302 109a -0.9085 1.36
90a -10.6302 110a -0.7763 1.42
91a -10.5332 107a -1.7524 7
91a -10.5332 108a -1.6694 3.53
91a -10.5332 109a -0.9085 1.2
92a -10.2924 108a -1.6694 23.83

200 singlet∆E (eV): 8.14Osc. strength : 3.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7265 107a -1.7524 3.21
90a -10.6302 107a -1.7524 5.77
91a -10.5332 107a -1.7524 9.36
91a -10.5332 108a -1.6694 2.96
91a -10.5332 110a -0.7763 1.39
97a -8.7892 114a 0.0908 1.45
98a -8.6559 115a 0.3710 1.4
99a -7.8444 119a 0.6616 1.47
99a -7.8444 120a 0.7504 7.4
100a -7.4743 127a 1.3602 2.89

Final results

Total Energy -2314.52697762 Eh
Final Single Point Energy -2314.45416788
CPCM Dielectric -0.36633471 Eh
Nuclear Repulsion 2946.34971353 Eh

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