GENERAL INFO

Title: /Principal_dataset/3l 3l-f_methanol__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328636
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C14H12N6O4S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 C21 1.664483
S2 C19 1.664483
C3 H38 1.104258
C3 O37 1.222703
C3 C11 1.430960
N4 C22 1.325712
N4 H29 1.021777
N4 H28 1.008176
N5 C16 1.329711
N5 H31 1.008930
N5 H30 1.017570
O6 C25 1.241174
O7 C15 1.241579
C8 C14 1.509580
C8 H34 1.097591
C8 C12 1.492607
C8 C24 1.506073
C9 C10 1.407681
C9 H35 1.079676
C9 C11 1.368455
C10 C12 1.368155
C10 H36 1.078186
C11 O13 1.367443
C12 O13 1.337965
C14 C15 1.410376
C14 C16 1.385918
C15 N17 1.390747
C16 N18 1.368818
N17 H33 1.012337
N17 C19 1.345169
N18 H27 1.012319
N18 C19 1.353098
N20 C22 1.371394
N20 H26 1.012416
N20 C21 1.352475
C21 N23 1.345989
C22 C24 1.385957
N23 C25 1.390028
N23 H32 1.012332
C24 C25 1.413679

Solvation input

CPCM Dielectric -0.08190402Eh

Parameters:
Epsilon 32.6130
Refrac 1.3288
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1965.25887785 Eh
Nuclear Repulsion 2668.05065909 Eh
Electronic Energy -4633.30953694 Eh
One Electron Energy -7997.77064226 Eh
Two Electron Energy 3364.46110532 Eh
Potential Energy -3923.18658777 Eh
Kinetic Energy 1957.92770992 Eh
Virial Ratio 2.00374435

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.14656 1.94838 -0.19818
y 0.76117 -3.16645 -2.40528
z 1.55793 -2.46331 -0.90538
μ [Debye] 6.55189

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 -72.222957 0.00 0 0.0000
1 singlet -72.088054 3.67 29608 337.755 1.70E-02 7.62E-02 -3.44E-01 -2.55E-01 4.35E-01
2 singlet -72.075821 4.00 32292 309.673 5.05E-03 5.64E-02 -1.63E-01 -1.46E-01 2.26E-01
3 singlet -72.072852 4.08 32944 303.548 1.42E-03 -3.56E-02 1.02E-01 4.97E-02 1.19E-01
4 singlet -72.072582 4.09 33003 303.002 4.44E-04 -5.51E-02 -3.68E-02 -6.13E-03 6.66E-02
5 singlet -72.070148 4.16 33538 298.176 3.67E-02 -1.30E-01 5.12E-01 2.85E-01 6.01E-01
6 singlet -72.064268 4.32 34828 287.128 4.67E-01 2.01 5.47E-01 2.00E-01 2.10
7 singlet -72.061546 4.39 35425 282.287 2.83E-02 1.59E-02 -4.52E-01 -2.41E-01 5.13E-01
8 singlet -72.059393 4.45 35898 278.569 3.64E-04 -5.54E-02 1.61E-02 1.69E-03 5.77E-02
9 singlet -72.055165 4.57 36826 271.551 3.35E-01 -4.46E-02 1.43 9.65E-01 1.73
10 singlet -72.053445 4.61 37203 268.796 2.94E-01 -3.14E-01 -1.34 -8.33E-01 1.61
11 singlet -72.050391 4.70 37874 264.039 2.28E-01 -5.52E-01 -1.20 -4.71E-01 1.41
12 singlet -72.046114 4.81 38812 257.653 7.05E-02 -1.55E-01 -3.45E-01 6.74E-01 7.73E-01
13 singlet -72.045696 4.82 38904 257.045 6.87E-02 2.26E-02 7.37E-01 -1.93E-01 7.62E-01
14 singlet -72.042646 4.91 39574 252.697 1.51E-02 -2.20E-01 -8.08E-02 2.66E-01 3.55E-01
15 singlet -72.041649 4.93 39792 251.307 1.58E-01 -1.10 -1.26E-01 -2.62E-01 1.14
16 singlet -72.040469 4.97 40051 249.682 1.15E-02 2.77E-01 1.18E-01 -6.24E-02 3.07E-01
17 singlet -72.038545 5.02 40473 247.078 1.03E-01 -8.44E-01 -3.51E-01 -7.08E-02 9.17E-01
18 singlet -72.036988 5.06 40815 245.009 1.71E-02 -2.93E-01 -2.28E-01 1.02E-02 3.72E-01
19 singlet -72.036414 5.08 40941 244.255 4.25E-02 4.69E-01 1.37E-02 -3.48E-01 5.84E-01
20 singlet -72.035530 5.10 41135 243.103 7.80E-03 2.37E-01 7.81E-02 3.87E-03 2.49E-01
21 singlet -72.033717 5.15 41533 240.773 1.34E-03 1.02E-01 4.91E-03 -7.84E-03 1.03E-01
22 singlet -72.030838 5.23 42165 237.166 2.85E-02 4.61E-01 9.98E-02 -1.72E-02 4.72E-01
23 singlet -72.029834 5.26 42385 235.932 4.11E-03 -1.35E-01 -3.21E-02 1.12E-01 1.78E-01
24 singlet -72.029579 5.26 42441 235.621 9.79E-03 2.31E-01 1.45E-01 3.83E-02 2.75E-01
25 singlet -72.029386 5.27 42484 235.386 5.29E-03 -1.76E-01 4.24E-02 -8.92E-02 2.02E-01
26 singlet -72.027342 5.32 42932 232.927 9.81E-03 -1.64E-01 1.51E-01 1.59E-01 2.74E-01
27 singlet -72.024553 5.40 43544 229.653 3.36E-01 1.46 6.12E-01 1.51E-01 1.59
28 singlet -72.022114 5.47 44080 226.864 5.09E-03 -1.23E-01 -1.49E-01 -2.48E-02 1.95E-01
29 singlet -72.021630 5.48 44186 226.318 2.68E-02 -1.43E-01 2.97E-01 3.01E-01 4.46E-01
30 singlet -72.019855 5.53 44576 224.340 7.59E-02 3.35E-01 -3.56E-01 -5.66E-01 7.48E-01
31 singlet -72.017824 5.58 45021 222.119 5.43E-03 8.84E-02 5.69E-02 1.69E-01 1.99E-01
32 singlet -72.016189 5.63 45380 220.363 7.03E-03 -1.18E-01 1.82E-01 -6.00E-02 2.25E-01
33 singlet -72.014605 5.67 45728 218.688 3.33E-03 1.75E-02 9.36E-03 -1.53E-01 1.54E-01
34 singlet -72.014338 5.68 45786 218.408 1.11E-01 -3.95E-02 6.65E-01 -5.96E-01 8.94E-01
35 singlet -72.013702 5.69 45926 217.744 5.73E-03 1.62E-01 1.20E-01 -7.79E-03 2.02E-01
36 singlet -72.011956 5.74 46309 215.942 1.29E-02 -2.83E-01 -8.42E-02 -7.04E-02 3.03E-01
37 singlet -72.010997 5.77 46520 214.965 1.04E-02 2.56E-01 9.11E-02 -2.11E-02 2.72E-01
38 singlet -72.010102 5.79 46716 214.062 2.08E-02 -7.84E-02 2.64E-01 2.66E-01 3.83E-01
39 singlet -72.009754 5.80 46792 213.712 2.59E-02 -3.68E-01 -1.69E-01 1.33E-01 4.27E-01
40 singlet -72.009313 5.81 46889 213.271 3.81E-02 -3.74E-01 -1.12E-01 -3.39E-01 5.17E-01
41 singlet -72.008198 5.84 47134 212.163 3.09E-02 4.56E-01 -3.59E-02 8.27E-02 4.64E-01
42 singlet -72.006336 5.89 47543 210.340 1.43E-02 -3.05E-01 -3.74E-02 -6.80E-02 3.14E-01
43 singlet -72.006076 5.90 47600 210.088 1.59E-02 -6.13E-02 -3.21E-01 5.26E-02 3.31E-01
44 singlet -72.004108 5.96 48032 208.199 5.88E-02 -8.86E-02 4.87E-01 -3.97E-01 6.34E-01
45 singlet -72.003714 5.97 48118 207.825 6.50E-03 -1.64E-02 1.82E-01 -1.05E-01 2.10E-01
46 singlet -72.002906 5.99 48295 207.061 7.55E-03 2.33E-03 1.79E-01 -1.39E-01 2.27E-01
47 singlet -72.002407 6.00 48405 206.593 9.35E-03 -1.16E-01 -1.46E-01 1.68E-01 2.52E-01
48 singlet -72.002127 6.01 48466 206.331 1.58E-01 -3.02E-01 7.43E-01 -6.59E-01 1.03
49 singlet -72.000708 6.05 48778 205.014 3.41E-03 -6.39E-02 -4.26E-02 -1.30E-01 1.51E-01
50 singlet -71.999663 6.08 49007 204.054 1.21E-03 -8.58E-02 -2.72E-02 -7.13E-03 9.03E-02
51 singlet -71.998434 6.11 49277 202.937 3.17E-03 -1.73E-02 6.34E-02 -1.29E-01 1.45E-01
52 singlet -71.998192 6.12 49330 202.718 7.66E-03 4.45E-02 -2.09E-01 -7.34E-02 2.26E-01
53 singlet -71.997816 6.13 49412 202.380 2.23E-03 2.30E-02 4.21E-02 1.12E-01 1.21E-01
54 singlet -71.997295 6.14 49527 201.913 7.07E-03 -1.93E-01 3.11E-02 -9.28E-02 2.16E-01
55 singlet -71.995488 6.19 49924 200.308 7.90E-06 6.99E-04 -6.89E-03 -2.04E-03 7.07E-03
56 singlet -71.994945 6.20 50043 199.832 7.34E-03 -4.76E-02 1.43E-01 1.59E-01 2.19E-01
57 singlet -71.994319 6.22 50180 199.284 8.58E-03 1.38E-01 1.55E-02 -1.92E-01 2.37E-01
58 singlet -71.993201 6.25 50425 198.315 8.99E-03 1.01E-01 -1.76E-01 1.31E-01 2.42E-01
59 singlet -71.992862 6.26 50500 198.023 2.17E-03 8.06E-02 5.54E-02 -6.80E-02 1.19E-01
60 singlet -71.992187 6.28 50648 197.443 1.25E-02 -1.79E-02 -2.83E-01 2.83E-02 2.85E-01
61 singlet -71.991960 6.29 50698 197.249 2.53E-02 -7.15E-02 2.08E-01 3.40E-01 4.05E-01
62 singlet -71.991005 6.31 50907 196.437 1.06E-02 2.30E-01 1.74E-02 -1.26E-01 2.63E-01
63 singlet -71.990540 6.32 51009 196.044 1.28E-02 -2.70E-02 -2.36E-01 -1.61E-01 2.87E-01
64 singlet -71.989916 6.34 51146 195.519 1.15E-02 -2.30E-01 1.37E-01 4.90E-02 2.72E-01
65 singlet -71.988761 6.37 51400 194.555 9.73E-03 -1.41E-02 2.10E-01 1.33E-01 2.49E-01
66 singlet -71.988579 6.38 51440 194.404 3.94E-03 -3.14E-02 -1.36E-01 -7.49E-02 1.58E-01
67 singlet -71.988462 6.38 51466 194.307 2.37E-03 9.67E-02 5.47E-03 -7.61E-02 1.23E-01
68 singlet -71.987991 6.39 51569 193.918 3.16E-03 -1.39E-01 8.14E-03 -2.40E-02 1.42E-01
69 singlet -71.987883 6.40 51592 193.829 8.06E-03 1.25E-01 9.26E-02 1.64E-01 2.26E-01
70 singlet -71.987747 6.40 51622 193.716 2.83E-03 2.35E-02 1.09E-01 -7.45E-02 1.34E-01
71 singlet -71.987096 6.42 51765 193.181 8.00E-03 -2.05E-02 6.68E-02 2.14E-01 2.25E-01
72 singlet -71.986342 6.44 51931 192.566 1.09E-02 1.13E-01 -7.51E-02 -2.25E-01 2.63E-01
73 singlet -71.986190 6.44 51964 192.442 2.51E-03 -4.01E-02 -2.32E-02 1.17E-01 1.26E-01
74 singlet -71.986022 6.45 52001 192.306 9.90E-04 4.05E-02 -5.21E-03 -6.78E-02 7.91E-02
75 singlet -71.985362 6.47 52146 191.772 2.40E-03 -5.39E-02 -1.07E-01 2.72E-02 1.23E-01
76 singlet -71.983726 6.51 52505 190.461 2.43E-02 2.14E-01 -2.44E-01 2.16E-01 3.90E-01
77 singlet -71.983194 6.52 52622 190.037 7.27E-03 8.11E-02 1.93E-02 1.96E-01 2.13E-01
78 singlet -71.983043 6.53 52655 189.918 1.57E-03 5.99E-04 -8.95E-02 4.28E-02 9.92E-02
79 singlet -71.982287 6.55 52821 189.322 4.03E-03 -7.58E-02 7.00E-03 1.39E-01 1.58E-01
80 singlet -71.981638 6.57 52963 188.812 3.59E-03 1.23E-01 5.97E-02 -6.03E-02 1.49E-01
81 singlet -71.981199 6.58 53060 188.469 1.58E-03 8.70E-02 -4.74E-02 -2.40E-04 9.91E-02
82 singlet -71.979864 6.61 53352 187.435 1.99E-02 2.19E-02 -3.31E-01 1.10E-01 3.50E-01
83 singlet -71.979515 6.62 53429 187.166 3.99E-02 -6.61E-02 4.89E-01 -3.88E-02 4.95E-01
84 singlet -71.977675 6.67 53833 185.762 3.82E-02 2.29E-02 3.37E-01 -3.45E-01 4.83E-01
85 singlet -71.977019 6.69 53977 185.266 2.81E-02 3.14E-01 -2.21E-01 1.52E-01 4.14E-01
86 singlet -71.976192 6.71 54158 184.646 2.45E-01 2.69E-01 9.30E-01 -7.42E-01 1.22
87 singlet -71.975770 6.73 54251 184.330 3.59E-03 -6.11E-02 4.40E-02 -1.26E-01 1.47E-01
88 singlet -71.975474 6.73 54316 184.110 1.83E-02 6.48E-02 -1.87E-01 2.67E-01 3.33E-01
89 singlet -71.975256 6.74 54364 183.948 1.20E-01 -2.09E-01 -7.48E-01 3.53E-01 8.53E-01
90 singlet -71.974716 6.75 54482 183.547 8.49E-02 4.08E-01 5.58E-01 -1.86E-01 7.16E-01
91 singlet -71.973863 6.78 54670 182.919 2.63E-02 1.35E-01 1.82E-01 -3.27E-01 3.98E-01
92 singlet -71.973536 6.79 54741 182.679 6.68E-02 -4.38E-01 3.72E-01 -2.65E-01 6.33E-01
93 singlet -71.973380 6.79 54776 182.565 2.70E-03 -1.10E-01 6.16E-02 1.12E-02 1.27E-01
94 singlet -71.973124 6.80 54832 182.378 6.32E-03 6.62E-02 -1.78E-01 -3.93E-02 1.94E-01
95 singlet -71.972617 6.81 54943 182.009 1.62E-02 -2.60E-01 1.68E-01 -3.27E-02 3.11E-01
96 singlet -71.972227 6.82 55029 181.726 2.74E-01 8.48E-02 8.99E-01 -9.10E-01 1.28
97 singlet -71.971170 6.85 55261 180.963 1.04E-02 -1.82E-01 3.98E-03 1.71E-01 2.5E-01
98 singlet -71.970760 6.86 55351 180.668 6.29E-03 -7.15E-02 -1.05E-01 1.45E-01 1.93E-01
99 singlet -71.970635 6.87 55378 180.579 1.74E-02 -1.61E-01 2.03E-01 -1.89E-01 3.21E-01
100 singlet -71.970413 6.87 55427 180.420 1.01E-01 -1.02E-01 6.37E-01 -4.33E-01 7.77E-01
101 singlet -71.970062 6.88 55504 180.170 5.05E-02 2.53E-01 -2.20E-01 4.32E-01 5.47E-01
102 singlet -71.969811 6.89 55559 179.991 5.68E-03 1.44E-01 -1.12E-01 8.05E-03 1.83E-01
103 singlet -71.969676 6.89 55589 179.895 3.91E-02 4.14E-01 -1.11E-01 2.18E-01 4.81E-01
104 singlet -71.969409 6.90 55647 179.706 3.00E-02 -1.83E-01 1.39E-01 -3.53E-01 4.21E-01
105 singlet -71.969165 6.91 55701 179.533 1.52E-02 -2.85E-01 9.05E-02 -8.81E-03 3.00E-01
106 singlet -71.968984 6.91 55740 179.405 1.59E-02 2.55E-01 -1.68E-01 9.90E-03 3.06E-01
107 singlet -71.968654 6.92 55813 179.172 1.38E-02 -1.77E-01 1.22E-01 -1.88E-01 2.85E-01
108 singlet -71.968419 6.93 55864 179.007 9.89E-03 -1.61E-01 7.85E-02 -1.61E-01 2.41E-01
109 singlet -71.968139 6.93 55926 178.810 7.33E-02 -3.35E-02 -3.85E-01 5.31E-01 6.56E-01
110 singlet -71.967476 6.95 56071 178.346 5.66E-02 2.71E-01 -4.74E-01 1.84E-01 5.76E-01
111 singlet -71.966909 6.97 56196 177.951 8.26E-03 -2.56E-03 1.71E-01 -1.37E-01 2.20E-01
112 singlet -71.966467 6.98 56293 177.645 5.80E-02 7.68E-02 4.48E-01 -3.63E-01 5.82E-01
113 singlet -71.966242 6.99 56342 177.489 5.99E-02 -4.11E-01 -2.26E-01 3.60E-01 5.91E-01
114 singlet -71.966141 6.99 56364 177.419 2.22E-02 9.39E-02 -2.70E-01 -2.19E-01 3.60E-01
115 singlet -71.965588 7.00 56486 177.038 3.05E-03 -1.47E-02 1.30E-01 2.40E-02 1.33E-01
116 singlet -71.965350 7.01 56538 176.874 1.90E-02 1.23E-01 -1.16E-01 -2.87E-01 3.33E-01
117 singlet -71.965218 7.01 56567 176.784 1.65E-02 -1.46E-01 7.27E-02 2.63E-01 3.10E-01
118 singlet -71.964971 7.02 56621 176.615 8.01E-02 -1.90E-01 6.30E-01 -1.78E-01 6.82E-01
119 singlet -71.964371 7.04 56753 176.204 2.96E-02 3.00E-02 1.86E-01 3.69E-01 4.14E-01
120 singlet -71.964221 7.04 56786 176.103 9.33E-02 3.72E-01 -5.94E-01 2.20E-01 7.35E-01
121 singlet -71.963994 7.05 56836 175.948 5.43E-02 -3.23E-01 3.40E-01 3.07E-01 5.61E-01
122 singlet -71.963441 7.06 56957 175.573 1.75E-02 2.98E-01 -9.88E-02 -4.91E-02 3.18E-01
123 singlet -71.963362 7.06 56974 175.520 9.40E-02 -5.06E-01 3.35E-01 -4.16E-01 7.37E-01
124 singlet -71.962753 7.08 57108 175.109 9.26E-03 -7.70E-02 1.68E-01 -1.38E-01 2.31E-01
125 singlet -71.962159 7.10 57238 174.710 2.78E-03 -5.37E-02 1.00E-01 5.55E-02 1.26E-01
126 singlet -71.961986 7.10 57276 174.594 1.11E-02 -1.70E-01 -1.41E-01 -1.22E-01 2.53E-01
127 singlet -71.961858 7.10 57304 174.509 2.72E-02 -1.76E-01 3.34E-01 -1.18E-01 3.95E-01
128 singlet -71.961483 7.11 57387 174.258 5.52E-03 3.04E-02 1.73E-01 2.76E-02 1.78E-01
129 singlet -71.960754 7.13 57547 173.774 3.14E-02 1.16E-01 -3.21E-01 2.50E-01 4.23E-01
130 singlet -71.960255 7.15 57656 173.444 7.03E-03 6.75E-02 -1.80E-01 -5.47E-02 2.00E-01
131 singlet -71.959893 7.16 57736 173.205 2.14E-02 1.00E-01 -3.13E-01 1.16E-01 3.49E-01
132 singlet -71.958531 7.20 58035 172.313 1.10E-02 9.73E-02 -2.05E-01 -1.04E-01 2.50E-01
133 singlet -71.957514 7.22 58258 171.653 5.15E-02 -5.24E-01 -5.88E-02 -1.13E-01 5.39E-01
134 singlet -71.957440 7.22 58274 171.605 1.42E-02 2.53E-01 -1.13E-01 -5.74E-02 2.83E-01
135 singlet -71.956851 7.24 58403 171.225 2.31E-02 1.91E-01 2.76E-01 1.32E-01 3.61E-01
136 singlet -71.956245 7.26 58536 170.836 1.12E-02 1.97E-01 1.55E-01 -1.49E-02 2.51E-01
137 singlet -71.955800 7.27 58634 170.551 9.37E-03 -7.27E-02 -8.13E-03 2.17E-01 2.29E-01
138 singlet -71.955490 7.28 58702 170.354 6.23E-03 1.28E-01 4.98E-02 1.26E-01 1.87E-01
139 singlet -71.955296 7.28 58744 170.231 3.20E-03 -5.77E-02 1.19E-01 1.84E-02 1.34E-01
140 singlet -71.954840 7.30 58845 169.941 4.15E-03 -1.13E-01 -9.60E-02 -3.37E-02 1.52E-01
141 singlet -71.954396 7.31 58942 169.660 8.83E-04 -2.62E-02 5.41E-02 -3.63E-02 7.02E-02
142 singlet -71.954134 7.31 59000 169.495 3.77E-03 -1.33E-01 -5.63E-02 -3.96E-03 1.45E-01
143 singlet -71.954067 7.32 59014 169.452 8.84E-03 -1.73E-01 1.25E-01 -5.86E-02 2.22E-01
144 singlet -71.953292 7.34 59184 168.965 1.47E-02 2.62E-01 1.00E-01 5.29E-02 2.85E-01
145 singlet -71.953175 7.34 59210 168.892 5.12E-03 -1.41E-01 8.49E-02 3.60E-02 1.68E-01
146 singlet -71.952574 7.36 59342 168.516 4.02E-03 1.24E-01 -8.02E-02 -2.04E-02 1.49E-01
147 singlet -71.951973 7.37 59474 168.143 1.04E-02 2.32E-01 -5.71E-02 1.84E-02 2.40E-01
148 singlet -71.951798 7.38 59512 168.035 4.57E-02 3.36E-01 3.71E-01 -3.95E-02 5.03E-01
149 singlet -71.951498 7.39 59578 167.849 1.52E-02 2.42E-01 1.29E-01 9.28E-02 2.89E-01
150 singlet -71.951110 7.40 59663 167.609 1.10E-02 -5.03E-02 -1.19E-01 2.09E-01 2.46E-01
151 singlet -71.950868 7.40 59716 167.460 1.50E-02 2.17E-01 1.66E-01 -8.87E-02 2.88E-01
152 singlet -71.950800 7.41 59731 167.418 1.03E-02 1.97E-01 -1.08E-01 7.65E-02 2.38E-01
153 singlet -71.950184 7.42 59866 167.040 4.47E-03 6.85E-02 8.68E-02 1.11E-01 1.56E-01
154 singlet -71.950063 7.43 59893 166.966 1.89E-02 2.84E-01 -1.51E-01 -8.43E-03 3.22E-01
155 singlet -71.949744 7.43 59963 166.771 3.01E-03 1.17E-01 6.21E-03 -5.10E-02 1.28E-01
156 singlet -71.949718 7.44 59969 166.755 1.64E-03 -8.08E-02 8.86E-03 -4.90E-02 9.49E-02
157 singlet -71.949426 7.44 60033 166.577 1.41E-02 5.00E-02 -1.14E-01 2.49E-01 2.78E-01
158 singlet -71.949065 7.45 60112 166.357 5.55E-03 8.11E-02 -1.34E-01 7.61E-02 1.74E-01
159 singlet -71.948736 7.46 60184 166.158 9.10E-03 5.05E-02 -1.84E-01 1.14E-01 2.23E-01
160 singlet -71.948282 7.47 60284 165.884 6.18E-03 4.90E-02 -1.59E-01 -7.77E-02 1.83E-01
161 singlet -71.947602 7.49 60433 165.474 8.26E-03 -8.09E-04 -1.78E-01 -1.15E-01 2.12E-01
162 singlet -71.947079 7.51 60548 165.160 1.03E-02 -8.92E-02 -1.13E-01 1.88E-01 2.37E-01
163 singlet -71.946814 7.51 60606 165.001 2.02E-03 1.04E-01 -1.26E-02 5.68E-03 1.04E-01
164 singlet -71.946769 7.52 60616 164.975 6.66E-03 -1.98E-02 -1.36E-01 1.31E-01 1.90E-01
165 singlet -71.946680 7.52 60635 164.922 3.49E-03 -4.09E-02 -5.85E-02 1.17E-01 1.37E-01
166 singlet -71.946454 7.52 60685 164.787 7.78E-03 -1.75E-01 -9.44E-02 5.15E-02 2.05E-01
167 singlet -71.946198 7.53 60741 164.634 3.57E-03 -5.13E-02 1.23E-01 3.88E-02 1.39E-01
168 singlet -71.945839 7.54 60820 164.421 3.55E-03 2.52E-02 -3.66E-02 1.31E-01 1.38E-01
169 singlet -71.945261 7.56 60947 164.079 2.67E-03 -4.73E-02 -2.45E-02 1.07E-01 1.20E-01
170 singlet -71.944749 7.57 61059 163.777 1.51E-02 -1.22E-01 1.16E-01 -2.31E-01 2.85E-01
171 singlet -71.943876 7.59 61251 163.265 6.58E-03 -1.24E-01 -1.20E-01 -7.31E-02 1.88E-01
172 singlet -71.943758 7.60 61277 163.195 1.63E-03 -8.01E-02 -1.24E-02 4.67E-02 9.35E-02
173 singlet -71.943419 7.61 61351 162.998 1.33E-03 -2.80E-02 -1.91E-02 -7.74E-02 8.44E-02
174 singlet -71.943055 7.62 61431 162.786 1.35E-03 6.99E-02 -1.04E-02 4.77E-02 8.52E-02
175 singlet -71.942484 7.63 61556 162.454 1.45E-03 -7.90E-02 -2.01E-02 3.38E-02 8.83E-02
176 singlet -71.941577 7.66 61755 161.931 8.56E-04 3.69E-02 -1.04E-02 -5.56E-02 6.75E-02
177 singlet -71.941274 7.66 61822 161.757 5.02E-02 -4.83E-01 -1.83E-01 -1.64E-02 5.17E-01
178 singlet -71.940910 7.67 61902 161.547 2.19E-02 -9.52E-02 -2.63E-01 1.95E-01 3.41E-01
179 singlet -71.940835 7.68 61918 161.504 3.96E-03 -1.18E-01 -7.81E-02 -2.91E-02 1.45E-01
180 singlet -71.940583 7.68 61974 161.361 1.15E-02 2.29E-01 7.15E-02 -5.64E-02 2.47E-01
181 singlet -71.940115 7.70 62076 161.093 3.51E-03 -8.49E-02 2.20E-02 1.04E-01 1.36E-01
182 singlet -71.939391 7.72 62235 160.682 2.25E-03 4.81E-02 -9.10E-02 3.60E-02 1.09E-01
183 singlet -71.939332 7.72 62248 160.649 1.99E-02 2.66E-01 -1.86E-01 2.18E-03 3.24E-01
184 singlet -71.938222 7.75 62492 160.023 8.12E-03 1.24E-01 -1.64E-01 -9.46E-03 2.06E-01
185 singlet -71.937987 7.75 62543 159.891 1.08E-02 1.89E-01 -1.44E-01 -2.60E-02 2.39E-01
186 singlet -71.937663 7.76 62614 159.709 2.21E-03 -5.36E-02 4.44E-02 8.25E-02 1.08E-01
187 singlet -71.937483 7.77 62654 159.609 1.26E-03 6.18E-02 5.49E-03 -5.29E-02 8.15E-02
188 singlet -71.937123 7.78 62733 159.407 1.22E-02 -2.08E-01 -5.44E-02 -1.34E-01 2.53E-01
189 singlet -71.936625 7.79 62842 159.130 5.63E-03 7.48E-02 1.33E-01 -7.84E-02 1.71E-01
190 singlet -71.936351 7.80 62903 158.978 6.60E-03 -1.36E-01 3.01E-02 1.22E-01 1.85E-01
191 singlet -71.935835 7.81 63016 158.692 1.37E-02 1.87E-01 1.13E-01 1.53E-01 2.67E-01
192 singlet -71.935089 7.83 63179 158.281 1.65E-03 -8.65E-02 -1.98E-02 2.68E-02 9.27E-02
193 singlet -71.935041 7.83 63190 158.255 3.09E-03 -2.34E-02 -1.05E-01 -6.72E-02 1.27E-01
194 singlet -71.934474 7.85 63314 157.944 5.22E-05 1.52E-02 1.55E-03 -5.93E-03 1.64E-02
195 singlet -71.934470 7.85 63315 157.941 1.71E-03 -5.51E-02 -7.35E-02 2.09E-02 9.43E-02
196 singlet -71.934188 7.86 63377 157.787 2.23E-02 3.33E-01 2.31E-02 6.36E-02 3.40E-01
197 singlet -71.933908 7.87 63439 157.635 1.15E-02 -2.34E-02 8.94E-02 -2.26E-01 2.44E-01
198 singlet -71.933737 7.87 63476 157.541 2.15E-03 -8.49E-02 -3.45E-03 -6.29E-02 1.05E-01
199 singlet -71.933019 7.89 63634 157.151 2.67E-03 1.04E-01 5.32E-02 -8.68E-03 1.17E-01
200 singlet -71.932798 7.90 63682 157.031 2.18E-02 2.55E-01 8.41E-02 2.01E-01 3.35E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.67Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.2528 101a -1.8707 1.27
100a -6.2256 101a -1.8707 97.73

2 singlet∆E (eV): 4.00Osc. strength : 5.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.8315 101a -1.8707 80.6
94a -7.4564 101a -1.8707 2.69
99a -6.6200 101a -1.8707 12.1

3 singlet∆E (eV): 4.08Osc. strength : 1.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9015 102a -1.1605 1.93
96a -6.9015 103a -0.9665 1.46
97a -6.7479 101a -1.8707 1.44
97a -6.7479 102a -1.1605 6.54
97a -6.7479 103a -0.9665 19.64
98a -6.7354 101a -1.8707 3.26
98a -6.7354 102a -1.1605 39.7
98a -6.7354 103a -0.9665 15.48
99a -6.6200 101a -1.8707 1.38
99a -6.6200 102a -1.1605 4.27

4 singlet∆E (eV): 4.09Osc. strength : 4.44E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7479 102a -1.1605 48.75
97a -6.7479 103a -0.9665 17.64
98a -6.7354 102a -1.1605 8.73
98a -6.7354 103a -0.9665 19.39
99a -6.6200 103a -0.9665 1.39

5 singlet∆E (eV): 4.16Osc. strength : 3.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.8315 101a -1.8707 14.81
94a -7.4564 101a -1.8707 1.33
96a -6.9015 101a -1.8707 3.08
98a -6.7354 101a -1.8707 3.2
99a -6.6200 101a -1.8707 75.15

6 singlet∆E (eV): 4.32Osc. strength : 4.67E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.2528 102a -1.1605 1.11
100a -6.2256 102a -1.1605 95.71

7 singlet∆E (eV): 4.39Osc. strength : 2.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7479 101a -1.8707 15.92
98a -6.7354 101a -1.8707 73.93
98a -6.7354 102a -1.1605 2.31
98a -6.7354 103a -0.9665 1.23
99a -6.6200 101a -1.8707 3.44

8 singlet∆E (eV): 4.45Osc. strength : 3.64E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7479 101a -1.8707 81.54
98a -6.7354 101a -1.8707 17.6

9 singlet∆E (eV): 4.57Osc. strength : 3.35E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9015 101a -1.8707 20.65
100a -6.2256 103a -0.9665 57.24
100a -6.2256 104a -0.7447 16.93

10 singlet∆E (eV): 4.61Osc. strength : 2.94E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9015 101a -1.8707 27.41
99a -6.6200 101a -1.8707 1.09
99a -6.6200 102a -1.1605 4.46
99a -6.6200 105a -0.5755 1.05
100a -6.2256 104a -0.7447 58.96

11 singlet∆E (eV): 4.70Osc. strength : 2.28E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9015 101a -1.8707 26.09
99a -6.6200 101a -1.8707 1.45
99a -6.6200 102a -1.1605 15.67
100a -6.2256 103a -0.9665 32.85
100a -6.2256 104a -0.7447 16.8

12 singlet∆E (eV): 4.81Osc. strength : 7.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4564 104a -0.7447 1.5
95a -7.2528 101a -1.8707 36.56
99a -6.6200 102a -1.1605 2.17
99a -6.6200 104a -0.7447 3.3
100a -6.2256 105a -0.5755 49.12

13 singlet∆E (eV): 4.82Osc. strength : 6.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4564 101a -1.8707 2.8
94a -7.4564 104a -0.7447 1.12
95a -7.2528 101a -1.8707 54.18
99a -6.6200 102a -1.1605 1.01
100a -6.2256 105a -0.5755 34.62

14 singlet∆E (eV): 4.91Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4564 101a -1.8707 10.6
96a -6.9015 101a -1.8707 9.39
96a -6.9015 102a -1.1605 5.43
98a -6.7354 102a -1.1605 1.6
99a -6.6200 101a -1.8707 1.96
99a -6.6200 102a -1.1605 58.14
100a -6.2256 103a -0.9665 3.76

15 singlet∆E (eV): 4.93Osc. strength : 1.58E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4564 101a -1.8707 1.99
95a -7.2528 105a -0.5755 1.58
98a -6.7354 103a -0.9665 1.42
99a -6.6200 103a -0.9665 57.56
99a -6.6200 104a -0.7447 29.51

16 singlet∆E (eV): 4.97Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4564 101a -1.8707 77.51
95a -7.2528 101a -1.8707 4.88
96a -6.9015 101a -1.8707 4.44
96a -6.9015 102a -1.1605 1.02
99a -6.6200 101a -1.8707 1.13
99a -6.6200 102a -1.1605 4.89
99a -6.6200 104a -0.7447 2.04

17 singlet∆E (eV): 5.02Osc. strength : 1.03E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7479 104a -0.7447 2.02
97a -6.7479 105a -0.5755 5.05
98a -6.7354 103a -0.9665 4.19
98a -6.7354 104a -0.7447 10.69
98a -6.7354 105a -0.5755 2.15
99a -6.6200 103a -0.9665 24.89
99a -6.6200 104a -0.7447 41.17
99a -6.6200 105a -0.5755 1.12
100a -6.2256 105a -0.5755 2.29

18 singlet∆E (eV): 5.06Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7479 103a -0.9665 1.68
97a -6.7479 104a -0.7447 29.22
98a -6.7354 104a -0.7447 17.7
98a -6.7354 105a -0.5755 11.78
99a -6.6200 103a -0.9665 4.75
99a -6.6200 104a -0.7447 8.45
99a -6.6200 105a -0.5755 19.38
100a -6.2256 105a -0.5755 1.87

19 singlet∆E (eV): 5.08Osc. strength : 4.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4564 102a -1.1605 1.11
96a -6.9015 101a -1.8707 1.4
96a -6.9015 102a -1.1605 79.8
97a -6.7479 102a -1.1605 2.17
98a -6.7354 102a -1.1605 7.48
99a -6.6200 102a -1.1605 1.83

20 singlet∆E (eV): 5.10Osc. strength : 7.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.2528 104a -0.7447 1.09
97a -6.7479 104a -0.7447 9.31
97a -6.7479 105a -0.5755 21.91
98a -6.7354 103a -0.9665 2.51
98a -6.7354 104a -0.7447 36.76
99a -6.6200 103a -0.9665 1.67
99a -6.6200 104a -0.7447 4.83
99a -6.6200 105a -0.5755 13.98
100a -6.2256 105a -0.5755 1.57

21 singlet∆E (eV): 5.15Osc. strength : 1.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.2528 104a -0.7447 4.01
96a -6.9015 103a -0.9665 1.09
96a -6.9015 104a -0.7447 1.09
97a -6.7479 103a -0.9665 2.23
97a -6.7479 104a -0.7447 15.96
97a -6.7479 105a -0.5755 3.53
98a -6.7354 105a -0.5755 16.98
99a -6.6200 105a -0.5755 48.96
100a -6.2256 104a -0.7447 1.92

22 singlet∆E (eV): 5.23Osc. strength : 2.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9015 102a -1.1605 3.51
96a -6.9015 103a -0.9665 27.67
96a -6.9015 104a -0.7447 6.58
97a -6.7479 102a -1.1605 8.22
97a -6.7479 103a -0.9665 7.51
97a -6.7479 105a -0.5755 1.2
98a -6.7354 102a -1.1605 8.59
98a -6.7354 103a -0.9665 26.62
98a -6.7354 104a -0.7447 2.17
98a -6.7354 105a -0.5755 1.95

23 singlet∆E (eV): 5.26Osc. strength : 4.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7479 102a -1.1605 22.74
97a -6.7479 103a -0.9665 42.88
97a -6.7479 104a -0.7447 1.19
97a -6.7479 105a -0.5755 1.06
98a -6.7354 102a -1.1605 16.59
98a -6.7354 103a -0.9665 11.99

24 singlet∆E (eV): 5.26Osc. strength : 9.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9015 103a -0.9665 4.53
96a -6.9015 104a -0.7447 4.76
97a -6.7479 102a -1.1605 3.48
98a -6.7354 102a -1.1605 2.47
98a -6.7354 103a -0.9665 6.71
99a -6.6200 107a 0.0980 3.2
100a -6.2256 106a -0.1481 69.53

25 singlet∆E (eV): 5.27Osc. strength : 5.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9015 102a -1.1605 1.52
96a -6.9015 103a -0.9665 20.96
96a -6.9015 104a -0.7447 29.31
96a -6.9015 105a -0.5755 1.06
97a -6.7479 102a -1.1605 3.8
97a -6.7479 103a -0.9665 3.82
98a -6.7354 102a -1.1605 6.9
98a -6.7354 103a -0.9665 7.34
100a -6.2256 106a -0.1481 20.01

26 singlet∆E (eV): 5.32Osc. strength : 9.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9015 102a -1.1605 1.83
96a -6.9015 103a -0.9665 38.94
96a -6.9015 104a -0.7447 43.87
96a -6.9015 105a -0.5755 6.84
97a -6.7479 102a -1.1605 1.33
98a -6.7354 102a -1.1605 1.6

27 singlet∆E (eV): 5.40Osc. strength : 3.36E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4564 103a -0.9665 7.88
95a -7.2528 102a -1.1605 83.29

28 singlet∆E (eV): 5.47Osc. strength : 5.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.2528 104a -0.7447 1.61
96a -6.9015 103a -0.9665 1.24
96a -6.9015 104a -0.7447 4.25
96a -6.9015 105a -0.5755 63.95
97a -6.7479 104a -0.7447 4.46
97a -6.7479 105a -0.5755 4
98a -6.7354 104a -0.7447 2.54
98a -6.7354 105a -0.5755 10.82
99a -6.6200 105a -0.5755 2.11

29 singlet∆E (eV): 5.48Osc. strength : 2.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9015 106a -0.1481 1.82
98a -6.7354 106a -0.1481 1.96
99a -6.6200 106a -0.1481 28.05
100a -6.2256 107a 0.0980 62.39

30 singlet∆E (eV): 5.53Osc. strength : 7.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4564 102a -1.1605 50.68
95a -7.2528 103a -0.9665 37.98
98a -6.7354 105a -0.5755 1.49

31 singlet∆E (eV): 5.58Osc. strength : 5.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7479 104a -0.7447 28.24
97a -6.7479 105a -0.5755 39.12
98a -6.7354 104a -0.7447 12.03
98a -6.7354 105a -0.5755 15.48

32 singlet∆E (eV): 5.63Osc. strength : 7.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9015 104a -0.7447 3.88
96a -6.9015 105a -0.5755 19.23
97a -6.7479 104a -0.7447 5.5
97a -6.7479 105a -0.5755 20.02
98a -6.7354 104a -0.7447 12.31
98a -6.7354 105a -0.5755 31.67
98a -6.7354 106a -0.1481 1.64
99a -6.6200 105a -0.5755 1.08

33 singlet∆E (eV): 5.67Osc. strength : 3.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7479 106a -0.1481 4.51
97a -6.7479 107a 0.0980 31
98a -6.7354 105a -0.5755 1.34
98a -6.7354 106a -0.1481 44.24
98a -6.7354 109a 0.3496 2.38
99a -6.6200 106a -0.1481 6.46

34 singlet∆E (eV): 5.68Osc. strength : 1.11E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7479 105a -0.5755 1.02
97a -6.7479 106a -0.1481 48.63
97a -6.7479 109a 0.3496 2.43
97a -6.7479 110a 0.6194 1.24
98a -6.7354 106a -0.1481 3.56
98a -6.7354 107a 0.0980 28.78
99a -6.6200 107a 0.0980 3.68

35 singlet∆E (eV): 5.69Osc. strength : 5.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4694 101a -1.8707 4.65
94a -7.4564 102a -1.1605 27.57
95a -7.2528 103a -0.9665 43.5
95a -7.2528 104a -0.7447 14.54
99a -6.6200 102a -1.1605 1.21

36 singlet∆E (eV): 5.74Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 101a -1.8707 2.04
89a -8.5980 101a -1.8707 3.29
90a -8.4694 101a -1.8707 50.31
92a -8.3933 101a -1.8707 14.34
94a -7.4564 102a -1.1605 8.52
95a -7.2528 103a -0.9665 5.85
95a -7.2528 104a -0.7447 5.54
100a -6.2256 108a 0.2918 2.2
100a -6.2256 109a 0.3496 1.21

37 singlet∆E (eV): 5.77Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4694 101a -1.8707 7.44
91a -8.3975 101a -1.8707 4.96
94a -7.4564 103a -0.9665 5.94
95a -7.2528 102a -1.1605 1.15
95a -7.2528 105a -0.5755 1.17
99a -6.6200 107a 0.0980 1.6
100a -6.2256 108a 0.2918 48.82
100a -6.2256 109a 0.3496 18.32

38 singlet∆E (eV): 5.79Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 101a -1.8707 1.37
90a -8.4694 101a -1.8707 1.47
92a -8.3933 101a -1.8707 13.47
94a -7.4564 102a -1.1605 4.35
94a -7.4564 103a -0.9665 5.18
94a -7.4564 105a -0.5755 2.99
95a -7.2528 102a -1.1605 1.27
95a -7.2528 103a -0.9665 4.09
95a -7.2528 104a -0.7447 50.63
95a -7.2528 105a -0.5755 1.51

39 singlet∆E (eV): 5.80Osc. strength : 2.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4694 101a -1.8707 1.74
92a -8.3933 101a -1.8707 1.86
94a -7.4564 102a -1.1605 1.71
94a -7.4564 103a -0.9665 67.28
95a -7.2528 102a -1.1605 6.39
95a -7.2528 104a -0.7447 3.55
99a -6.6200 106a -0.1481 1.52
100a -6.2256 108a 0.2918 7.03

40 singlet∆E (eV): 5.81Osc. strength : 3.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 101a -1.8707 4.68
89a -8.5980 101a -1.8707 1.99
90a -8.4694 101a -1.8707 8.11
91a -8.3975 101a -1.8707 44.62
92a -8.3933 101a -1.8707 8.43
94a -7.4564 103a -0.9665 1.25
95a -7.2528 104a -0.7447 3.46
99a -6.6200 106a -0.1481 5.03
100a -6.2256 107a 0.0980 2.43
100a -6.2256 108a 0.2918 8.69

41 singlet∆E (eV): 5.84Osc. strength : 3.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3975 101a -1.8707 5.54
92a -8.3933 101a -1.8707 2.76
94a -7.4564 103a -0.9665 2.05
95a -7.2528 106a -0.1481 1.42
96a -6.9015 106a -0.1481 2.36
98a -6.7354 106a -0.1481 3.33
99a -6.6200 106a -0.1481 36.54
99a -6.6200 107a 0.0980 6.63
100a -6.2256 107a 0.0980 18.12
100a -6.2256 109a 0.3496 8.84

42 singlet∆E (eV): 5.89Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.2528 106a -0.1481 4.08
96a -6.9015 106a -0.1481 3.36
98a -6.7354 106a -0.1481 2.35
98a -6.7354 107a 0.0980 1.18
99a -6.6200 106a -0.1481 13.37
99a -6.6200 107a 0.0980 10.9
99a -6.6200 110a 0.6194 1.36
100a -6.2256 107a 0.0980 8.16
100a -6.2256 108a 0.2918 19.13
100a -6.2256 109a 0.3496 20.65

43 singlet∆E (eV): 5.90Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4694 101a -1.8707 18.3
91a -8.3975 101a -1.8707 27.75
91a -8.3975 105a -0.5755 1.07
92a -8.3933 101a -1.8707 37.26
92a -8.3933 104a -0.7447 1.85
92a -8.3933 105a -0.5755 1.53
95a -7.2528 104a -0.7447 2.63
95a -7.2528 105a -0.5755 2.04

44 singlet∆E (eV): 5.96Osc. strength : 5.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5980 101a -1.8707 3.7
89a -8.5980 102a -1.1605 1.66
91a -8.3975 102a -1.1605 4.21
91a -8.3975 103a -0.9665 3.24
91a -8.3975 104a -0.7447 6.88
91a -8.3975 105a -0.5755 5.81
92a -8.3933 102a -1.1605 7.64
92a -8.3933 104a -0.7447 11.08
92a -8.3933 105a -0.5755 11.46
94a -7.4564 103a -0.9665 1.41

45 singlet∆E (eV): 5.97Osc. strength : 6.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5980 101a -1.8707 3.96
92a -8.3933 101a -1.8707 2.63
95a -7.2528 106a -0.1481 5.92
96a -6.9015 106a -0.1481 1.11
96a -6.9015 109a 0.3496 1.34
98a -6.7354 107a 0.0980 2.45
99a -6.6200 107a 0.0980 23.8
99a -6.6200 108a 0.2918 1.28
100a -6.2256 108a 0.2918 3.23
100a -6.2256 109a 0.3496 24.09

46 singlet∆E (eV): 5.99Osc. strength : 7.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 101a -1.8707 5.69
89a -8.5980 101a -1.8707 42.87
91a -8.3975 104a -0.7447 1.56
91a -8.3975 105a -0.5755 1.57
92a -8.3933 101a -1.8707 13.08
92a -8.3933 104a -0.7447 3.83
92a -8.3933 105a -0.5755 3.21
94a -7.4564 104a -0.7447 5.14
94a -7.4564 105a -0.5755 2.96
95a -7.2528 104a -0.7447 1.48

47 singlet∆E (eV): 6.00Osc. strength : 9.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5980 101a -1.8707 2.13
90a -8.4694 102a -1.1605 1.04
90a -8.4694 104a -0.7447 3.38
90a -8.4694 105a -0.5755 2.11
92a -8.3933 101a -1.8707 1.16
94a -7.4564 104a -0.7447 21.87
94a -7.4564 105a -0.5755 3.95
95a -7.2528 104a -0.7447 2.04
95a -7.2528 105a -0.5755 51.5
99a -6.6200 104a -0.7447 2.62

48 singlet∆E (eV): 6.01Osc. strength : 1.58E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 101a -1.8707 3.86
88a -8.6322 102a -1.1605 4.5
89a -8.5980 101a -1.8707 12.09
89a -8.5980 102a -1.1605 2.61
91a -8.3975 101a -1.8707 9.55
91a -8.3975 103a -0.9665 1.93
91a -8.3975 104a -0.7447 1.25
91a -8.3975 105a -0.5755 1.97
92a -8.3933 103a -0.9665 2.07
92a -8.3933 104a -0.7447 4.69

49 singlet∆E (eV): 6.05Osc. strength : 3.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5980 101a -1.8707 1.14
95a -7.2528 107a 0.0980 1.01
96a -6.9015 106a -0.1481 53.29
96a -6.9015 108a 0.2918 1.54
96a -6.9015 109a 0.3496 4.85
98a -6.7354 106a -0.1481 2.84
99a -6.6200 108a 0.2918 1.02
99a -6.6200 109a 0.3496 8.21
100a -6.2256 107a 0.0980 2.69
100a -6.2256 108a 0.2918 1.43

50 singlet∆E (eV): 6.08Osc. strength : 1.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5980 104a -0.7447 2.32
90a -8.4694 101a -1.8707 1.38
90a -8.4694 102a -1.1605 8.65
90a -8.4694 103a -0.9665 1.14
90a -8.4694 104a -0.7447 35.72
90a -8.4694 105a -0.5755 14.17
91a -8.3975 105a -0.5755 1.03
92a -8.3933 102a -1.1605 2.33
92a -8.3933 105a -0.5755 2.12
94a -7.4564 104a -0.7447 4.49

51 singlet∆E (eV): 6.11Osc. strength : 3.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 101a -1.8707 67.06
89a -8.5980 101a -1.8707 16.13
91a -8.3975 101a -1.8707 1.88
92a -8.3933 101a -1.8707 2.15
94a -7.4564 105a -0.5755 5.33

52 singlet∆E (eV): 6.12Osc. strength : 7.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 101a -1.8707 3.34
89a -8.5980 101a -1.8707 5.9
90a -8.4694 104a -0.7447 3.83
90a -8.4694 105a -0.5755 2.43
92a -8.3933 102a -1.1605 2.07
92a -8.3933 104a -0.7447 1.69
94a -7.4564 105a -0.5755 47.68
95a -7.2528 104a -0.7447 2.92
96a -6.9015 105a -0.5755 1.46
96a -6.9015 106a -0.1481 2.28

53 singlet∆E (eV): 6.13Osc. strength : 2.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 101a -1.8707 1.01
91a -8.3975 102a -1.1605 1.38
94a -7.4564 105a -0.5755 7.88
94a -7.4564 106a -0.1481 2.06
95a -7.2528 107a 0.0980 1.05
96a -6.9015 106a -0.1481 3.38
99a -6.6200 107a 0.0980 7.82
99a -6.6200 108a 0.2918 7.66
99a -6.6200 109a 0.3496 3.21
100a -6.2256 109a 0.3496 4.74

54 singlet∆E (eV): 6.14Osc. strength : 7.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 101a -1.8707 3.08
94a -7.4564 105a -0.5755 2.38
96a -6.9015 108a 0.2918 1.42
98a -6.7354 108a 0.2918 1.39
99a -6.6200 107a 0.0980 4.26
99a -6.6200 108a 0.2918 25.33
99a -6.6200 109a 0.3496 1.94
100a -6.2256 110a 0.6194 25.5
100a -6.2256 111a 0.6843 4.39
100a -6.2256 112a 0.7145 5.41

55 singlet∆E (eV): 6.19Osc. strength : 7.90E-06

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.8315 102a -1.1605 91.27
93a -7.8315 103a -0.9665 4.32

56 singlet∆E (eV): 6.20Osc. strength : 7.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3975 102a -1.1605 5.46
91a -8.3975 103a -0.9665 2.62
92a -8.3933 102a -1.1605 3.55
92a -8.3933 103a -0.9665 2.38
94a -7.4564 106a -0.1481 7.82
95a -7.2528 107a 0.0980 5.34
96a -6.9015 106a -0.1481 1.85
96a -6.9015 107a 0.0980 2.39
96a -6.9015 109a 0.3496 1.05
99a -6.6200 109a 0.3496 10.17

57 singlet∆E (eV): 6.22Osc. strength : 8.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 102a -1.1605 1.53
91a -8.3975 102a -1.1605 9.13
91a -8.3975 103a -0.9665 5.53
91a -8.3975 104a -0.7447 2.07
91a -8.3975 105a -0.5755 3.01
92a -8.3933 102a -1.1605 27.78
92a -8.3933 103a -0.9665 15.74
92a -8.3933 104a -0.7447 2.96
92a -8.3933 105a -0.5755 4.91
93a -7.8315 102a -1.1605 1.34

58 singlet∆E (eV): 6.25Osc. strength : 8.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3933 103a -0.9665 1.08
95a -7.2528 106a -0.1481 2.75
96a -6.9015 106a -0.1481 2.37
96a -6.9015 107a 0.0980 1.47
97a -6.7479 106a -0.1481 17.81
97a -6.7479 110a 0.6194 1.93
98a -6.7354 106a -0.1481 4.28
98a -6.7354 107a 0.0980 17.23
98a -6.7354 111a 0.6843 1.22
99a -6.6200 107a 0.0980 15.28

59 singlet∆E (eV): 6.26Osc. strength : 2.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7479 106a -0.1481 9.68
97a -6.7479 107a 0.0980 39.31
97a -6.7479 110a 0.6194 2.37
97a -6.7479 113a 0.7668 1.51
97a -6.7479 115a 0.9245 1.43
98a -6.7354 106a -0.1481 26.42
98a -6.7354 109a 0.3496 1.46
98a -6.7354 110a 0.6194 3.58
98a -6.7354 111a 0.6843 1.12
98a -6.7354 112a 0.7145 1.52

60 singlet∆E (eV): 6.28Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4694 102a -1.1605 1.63
97a -6.7479 106a -0.1481 8.58
98a -6.7354 106a -0.1481 1.94
98a -6.7354 107a 0.0980 16
99a -6.6200 107a 0.0980 2.03
99a -6.6200 108a 0.2918 7.58
99a -6.6200 109a 0.3496 1.35
99a -6.6200 111a 0.6843 1.61
99a -6.6200 114a 0.8660 1.03
99a -6.6200 115a 0.9245 4.07

61 singlet∆E (eV): 6.29Osc. strength : 2.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4694 102a -1.1605 6.44
90a -8.4694 103a -0.9665 3.71
92a -8.3933 102a -1.1605 1.1
94a -7.4564 106a -0.1481 1.08
95a -7.2528 106a -0.1481 2.96
95a -7.2528 107a 0.0980 1.55
97a -6.7479 106a -0.1481 2.05
98a -6.7354 107a 0.0980 3.19
99a -6.6200 107a 0.0980 2.31
99a -6.6200 108a 0.2918 2.97

62 singlet∆E (eV): 6.31Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5980 102a -1.1605 2.87
89a -8.5980 103a -0.9665 1.57
90a -8.4694 102a -1.1605 31.33
90a -8.4694 103a -0.9665 16.74
90a -8.4694 104a -0.7447 3.98
90a -8.4694 105a -0.5755 2.99
91a -8.3975 102a -1.1605 1.01
91a -8.3975 103a -0.9665 1.17
92a -8.3933 103a -0.9665 1.37
95a -7.2528 106a -0.1481 4.96

63 singlet∆E (eV): 6.32Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4694 102a -1.1605 4.44
90a -8.4694 103a -0.9665 2.26
94a -7.4564 107a 0.0980 1.36
95a -7.2528 106a -0.1481 8
96a -6.9015 106a -0.1481 5.55
96a -6.9015 107a 0.0980 1.38
96a -6.9015 109a 0.3496 4.64
98a -6.7354 108a 0.2918 1.53
99a -6.6200 107a 0.0980 1.89
99a -6.6200 108a 0.2918 3.72

64 singlet∆E (eV): 6.34Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4694 102a -1.1605 1.59
90a -8.4694 103a -0.9665 1.1
91a -8.3975 102a -1.1605 1.12
94a -7.4564 106a -0.1481 1.53
95a -7.2528 107a 0.0980 1.27
96a -6.9015 107a 0.0980 1.83
98a -6.7354 108a 0.2918 1.73
99a -6.6200 108a 0.2918 4.14
99a -6.6200 113a 0.7668 1.74
99a -6.6200 115a 0.9245 7.05

65 singlet∆E (eV): 6.37Osc. strength : 9.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4564 106a -0.1481 4.16
95a -7.2528 106a -0.1481 7.1
96a -6.9015 106a -0.1481 3.74
96a -6.9015 107a 0.0980 24.62
96a -6.9015 108a 0.2918 1.54
96a -6.9015 109a 0.3496 1.54
97a -6.7479 108a 0.2918 1.36
97a -6.7479 110a 0.6194 1.46
97a -6.7479 112a 0.7145 1.53
97a -6.7479 116a 0.9873 1.81

66 singlet∆E (eV): 6.38Osc. strength : 3.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4564 106a -0.1481 5.15
95a -7.2528 107a 0.0980 3.83
96a -6.9015 106a -0.1481 2.4
96a -6.9015 107a 0.0980 3.26
96a -6.9015 109a 0.3496 5.02
99a -6.6200 108a 0.2918 3.58
99a -6.6200 109a 0.3496 20.58
99a -6.6200 111a 0.6843 2.68
99a -6.6200 114a 0.8660 1.01
99a -6.6200 116a 0.9873 1.84

67 singlet∆E (eV): 6.38Osc. strength : 2.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4564 106a -0.1481 7.17
94a -7.4564 107a 0.0980 1.33
95a -7.2528 106a -0.1481 14.42
95a -7.2528 107a 0.0980 6.67
96a -6.9015 106a -0.1481 1.01
96a -6.9015 108a 0.2918 2.15
97a -6.7479 108a 0.2918 7.98
97a -6.7479 110a 0.6194 1.02
97a -6.7479 115a 0.9245 2.31
98a -6.7354 110a 0.6194 2.59

68 singlet∆E (eV): 6.39Osc. strength : 3.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.8315 103a -0.9665 1.2
94a -7.4564 107a 0.0980 2.19
95a -7.2528 106a -0.1481 14.25
96a -6.9015 107a 0.0980 1.91
97a -6.7479 107a 0.0980 5.35
97a -6.7479 108a 0.2918 13.87
97a -6.7479 111a 0.6843 1.1
97a -6.7479 113a 0.7668 1.06
97a -6.7479 114a 0.8660 1.27
97a -6.7479 115a 0.9245 3.22

69 singlet∆E (eV): 6.40Osc. strength : 8.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.8315 103a -0.9665 4.7
94a -7.4564 106a -0.1481 1.13
96a -6.9015 107a 0.0980 3.68
97a -6.7479 107a 0.0980 2.35
97a -6.7479 108a 0.2918 8.05
97a -6.7479 110a 0.6194 8.49
97a -6.7479 112a 0.7145 1.96
97a -6.7479 115a 0.9245 7.71
97a -6.7479 116a 0.9873 5.12
98a -6.7354 107a 0.0980 2.97

70 singlet∆E (eV): 6.40Osc. strength : 2.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.8315 102a -1.1605 3.67
93a -7.8315 103a -0.9665 84.95
93a -7.8315 104a -0.7447 2.02
100a -6.2256 113a 0.7668 1.62

71 singlet∆E (eV): 6.42Osc. strength : 8.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4564 106a -0.1481 11.79
94a -7.4564 107a 0.0980 2.04
95a -7.2528 106a -0.1481 8.9
95a -7.2528 107a 0.0980 5.7
96a -6.9015 107a 0.0980 26.85
96a -6.9015 110a 0.6194 1.05
97a -6.7479 108a 0.2918 5.35
98a -6.7354 108a 0.2918 7.89
99a -6.6200 108a 0.2918 1.81
99a -6.6200 109a 0.3496 1.18

72 singlet∆E (eV): 6.44Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 103a -0.9665 1.92
89a -8.5980 102a -1.1605 3.32
89a -8.5980 103a -0.9665 2.26
91a -8.3975 102a -1.1605 34.69
92a -8.3933 102a -1.1605 18.67
94a -7.4564 105a -0.5755 7.02
96a -6.9015 107a 0.0980 2.12
97a -6.7479 107a 0.0980 2.1
97a -6.7479 116a 0.9873 1.6
98a -6.7354 108a 0.2918 1

73 singlet∆E (eV): 6.44Osc. strength : 2.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3975 102a -1.1605 3.13
92a -8.3933 102a -1.1605 1.61
96a -6.9015 107a 0.0980 7.65
96a -6.9015 109a 0.3496 2.24
97a -6.7479 108a 0.2918 3.64
97a -6.7479 111a 0.6843 1.19
97a -6.7479 112a 0.7145 2.34
97a -6.7479 113a 0.7668 1.17
97a -6.7479 114a 0.8660 1.86
97a -6.7479 115a 0.9245 1.86

74 singlet∆E (eV): 6.45Osc. strength : 9.90E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7479 107a 0.0980 1.64
97a -6.7479 108a 0.2918 21.59
97a -6.7479 109a 0.3496 2.35
97a -6.7479 113a 0.7668 6.85
97a -6.7479 115a 0.9245 13.75
97a -6.7479 116a 0.9873 5.3
98a -6.7354 108a 0.2918 2.05
98a -6.7354 109a 0.3496 3.24
98a -6.7354 113a 0.7668 4.72
98a -6.7354 115a 0.9245 3.24

75 singlet∆E (eV): 6.47Osc. strength : 2.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9015 107a 0.0980 1.29
96a -6.9015 108a 0.2918 1.07
97a -6.7479 108a 0.2918 4.85
97a -6.7479 109a 0.3496 1.16
97a -6.7479 113a 0.7668 1.56
97a -6.7479 115a 0.9245 1.91
98a -6.7354 108a 0.2918 3.77
99a -6.6200 110a 0.6194 1.37
99a -6.6200 113a 0.7668 1.01
99a -6.6200 115a 0.9245 2.61

76 singlet∆E (eV): 6.51Osc. strength : 2.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9015 107a 0.0980 2.85
96a -6.9015 108a 0.2918 3.74
96a -6.9015 109a 0.3496 10.79
98a -6.7354 109a 0.3496 1.25
99a -6.6200 108a 0.2918 5.51
99a -6.6200 109a 0.3496 7.41
99a -6.6200 110a 0.6194 1.95
99a -6.6200 111a 0.6843 5.31
99a -6.6200 112a 0.7145 3.86
100a -6.2256 109a 0.3496 1

77 singlet∆E (eV): 6.52Osc. strength : 7.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.8315 104a -0.7447 3
94a -7.4564 106a -0.1481 1.1
96a -6.9015 106a -0.1481 1.07
96a -6.9015 108a 0.2918 1.56
96a -6.9015 109a 0.3496 17.9
97a -6.7479 108a 0.2918 1.01
97a -6.7479 109a 0.3496 7.82
98a -6.7354 108a 0.2918 1.8
98a -6.7354 109a 0.3496 11.35
99a -6.6200 108a 0.2918 1.19

78 singlet∆E (eV): 6.53Osc. strength : 1.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.8315 103a -0.9665 1.82
93a -7.8315 104a -0.7447 87.21
93a -7.8315 105a -0.5755 5.49

79 singlet∆E (eV): 6.55Osc. strength : 4.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9015 108a 0.2918 48.63
96a -6.9015 109a 0.3496 2.21
97a -6.7479 110a 0.6194 1.15
98a -6.7354 109a 0.3496 9.11
98a -6.7354 110a 0.6194 1.32
99a -6.6200 109a 0.3496 2.67
99a -6.6200 114a 0.8660 2.8
100a -6.2256 109a 0.3496 1.09
100a -6.2256 110a 0.6194 1
100a -6.2256 112a 0.7145 2.17

80 singlet∆E (eV): 6.57Osc. strength : 3.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9015 108a 0.2918 14.64
96a -6.9015 109a 0.3496 13.58
97a -6.7479 109a 0.3496 10.12
97a -6.7479 114a 0.8660 1.36
98a -6.7354 107a 0.0980 2.07
98a -6.7354 109a 0.3496 26.82
98a -6.7354 110a 0.6194 2.14
98a -6.7354 114a 0.8660 3.18
99a -6.6200 111a 0.6843 1.79
99a -6.6200 112a 0.7145 1.76

81 singlet∆E (eV): 6.58Osc. strength : 1.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9015 108a 0.2918 1.82
97a -6.7479 107a 0.0980 1.57
97a -6.7479 108a 0.2918 2.57
97a -6.7479 109a 0.3496 47.16
97a -6.7479 111a 0.6843 3.75
97a -6.7479 114a 0.8660 2.25
97a -6.7479 115a 0.9245 4.87
98a -6.7354 107a 0.0980 1.11
98a -6.7354 108a 0.2918 1.44
98a -6.7354 109a 0.3496 17.12

82 singlet∆E (eV): 6.61Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4564 106a -0.1481 1.18
95a -7.2528 108a 0.2918 7.45
96a -6.9015 107a 0.0980 1.06
96a -6.9015 108a 0.2918 2.33
96a -6.9015 109a 0.3496 3.68
98a -6.7354 110a 0.6194 1.45
98a -6.7354 113a 0.7668 1.37
99a -6.6200 110a 0.6194 32.72
99a -6.6200 111a 0.6843 2.94
99a -6.6200 112a 0.7145 3.98

83 singlet∆E (eV): 6.62Osc. strength : 3.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4564 106a -0.1481 7.29
95a -7.2528 108a 0.2918 1.04
96a -6.9015 109a 0.3496 9.97
96a -6.9015 111a 0.6843 1.53
99a -6.6200 109a 0.3496 6.51
99a -6.6200 110a 0.6194 3.74
99a -6.6200 111a 0.6843 38.46
99a -6.6200 112a 0.7145 1.31
99a -6.6200 114a 0.8660 7.28
100a -6.2256 113a 0.7668 3.41

84 singlet∆E (eV): 6.67Osc. strength : 3.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4694 102a -1.1605 4.38
90a -8.4694 103a -0.9665 2.16
91a -8.3975 102a -1.1605 9.16
91a -8.3975 103a -0.9665 33.9
91a -8.3975 104a -0.7447 1.42
91a -8.3975 105a -0.5755 2.03
92a -8.3933 102a -1.1605 11.74
92a -8.3933 103a -0.9665 22.81
92a -8.3933 105a -0.5755 3.67

85 singlet∆E (eV): 6.69Osc. strength : 2.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4564 106a -0.1481 4.25
94a -7.4564 107a 0.0980 1.43
95a -7.2528 106a -0.1481 2.09
95a -7.2528 108a 0.2918 2.49
95a -7.2528 109a 0.3496 2.16
96a -6.9015 107a 0.0980 2.81
96a -6.9015 108a 0.2918 1.06
96a -6.9015 109a 0.3496 2.47
96a -6.9015 110a 0.6194 1.9
99a -6.6200 110a 0.6194 17.8

86 singlet∆E (eV): 6.71Osc. strength : 2.45E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 102a -1.1605 2.28
90a -8.4694 102a -1.1605 6.78
90a -8.4694 103a -0.9665 8.71
90a -8.4694 105a -0.5755 1.43
91a -8.3975 103a -0.9665 3.22
91a -8.3975 104a -0.7447 3.11
92a -8.3933 102a -1.1605 1.91
92a -8.3933 103a -0.9665 17.69
92a -8.3933 104a -0.7447 1.04
94a -7.4564 104a -0.7447 2.13

87 singlet∆E (eV): 6.73Osc. strength : 3.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4694 102a -1.1605 2.5
90a -8.4694 103a -0.9665 5.54
93a -7.8315 104a -0.7447 4.67
93a -7.8315 105a -0.5755 78.88
99a -6.6200 112a 0.7145 1.7

88 singlet∆E (eV): 6.73Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 102a -1.1605 4.15
89a -8.5980 102a -1.1605 17.41
89a -8.5980 103a -0.9665 2.12
90a -8.4694 102a -1.1605 16.2
90a -8.4694 103a -0.9665 19.38
90a -8.4694 105a -0.5755 1.34
91a -8.3975 102a -1.1605 6.56
93a -7.8315 105a -0.5755 9.32
94a -7.4564 106a -0.1481 1.16
99a -6.6200 112a 0.7145 8.44

89 singlet∆E (eV): 6.74Osc. strength : 1.20E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 102a -1.1605 7.63
88a -8.6322 103a -0.9665 1.73
89a -8.5980 102a -1.1605 25.84
90a -8.4694 103a -0.9665 2.25
91a -8.3975 102a -1.1605 4.73
91a -8.3975 104a -0.7447 2.73
92a -8.3933 102a -1.1605 1.28
92a -8.3933 103a -0.9665 6.26
92a -8.3933 104a -0.7447 1.12
93a -7.8315 105a -0.5755 3.53

90 singlet∆E (eV): 6.75Osc. strength : 8.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 102a -1.1605 5.1
88a -8.6322 103a -0.9665 1.77
89a -8.5980 102a -1.1605 10.29
90a -8.4694 102a -1.1605 3.87
90a -8.4694 103a -0.9665 23.73
90a -8.4694 105a -0.5755 1.78
91a -8.3975 103a -0.9665 10
91a -8.3975 104a -0.7447 3.37
92a -8.3933 102a -1.1605 4.25
92a -8.3933 103a -0.9665 6.28

91 singlet∆E (eV): 6.78Osc. strength : 2.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4694 103a -0.9665 1.08
91a -8.3975 103a -0.9665 4.51
91a -8.3975 104a -0.7447 1.08
92a -8.3933 103a -0.9665 3.45
92a -8.3933 104a -0.7447 1
94a -7.4564 106a -0.1481 3.85
95a -7.2528 107a 0.0980 11.62
97a -6.7479 107a 0.0980 1.21
97a -6.7479 108a 0.2918 12.45
97a -6.7479 110a 0.6194 2.47

92 singlet∆E (eV): 6.79Osc. strength : 6.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 102a -1.1605 1.48
95a -7.2528 107a 0.0980 1.07
96a -6.9015 107a 0.0980 1.24
96a -6.9015 108a 0.2918 2.45
96a -6.9015 110a 0.6194 5.26
96a -6.9015 112a 0.7145 1.64
97a -6.7479 110a 0.6194 13.84
97a -6.7479 113a 0.7668 4.91
98a -6.7354 108a 0.2918 10.55
98a -6.7354 110a 0.6194 5.34

93 singlet∆E (eV): 6.79Osc. strength : 2.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 102a -1.1605 2.93
91a -8.3975 103a -0.9665 2.46
91a -8.3975 104a -0.7447 1.45
92a -8.3933 103a -0.9665 1.24
92a -8.3933 104a -0.7447 1.18
94a -7.4564 106a -0.1481 5.9
95a -7.2528 107a 0.0980 10.27
96a -6.9015 108a 0.2918 1.13
97a -6.7479 108a 0.2918 3.99
97a -6.7479 110a 0.6194 3.1

94 singlet∆E (eV): 6.80Osc. strength : 6.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 102a -1.1605 2.23
91a -8.3975 103a -0.9665 2.41
92a -8.3933 103a -0.9665 1.43
94a -7.4564 106a -0.1481 11.22
95a -7.2528 107a 0.0980 21.84
96a -6.9015 108a 0.2918 1.25
97a -6.7479 110a 0.6194 3.45
97a -6.7479 113a 0.7668 1.29
98a -6.7354 108a 0.2918 1.1
98a -6.7354 111a 0.6843 1.52

95 singlet∆E (eV): 6.81Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4564 107a 0.0980 1.81
95a -7.2528 107a 0.0980 4.9
96a -6.9015 107a 0.0980 1.14
96a -6.9015 110a 0.6194 4.42
96a -6.9015 111a 0.6843 2.12
97a -6.7479 108a 0.2918 1
97a -6.7479 109a 0.3496 1
97a -6.7479 111a 0.6843 5.88
97a -6.7479 113a 0.7668 1.87
97a -6.7479 114a 0.8660 1.58

96 singlet∆E (eV): 6.82Osc. strength : 2.74E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 102a -1.1605 45.1
89a -8.5980 102a -1.1605 9.01
91a -8.3975 103a -0.9665 6.47
92a -8.3933 102a -1.1605 1.09
92a -8.3933 103a -0.9665 2.5
94a -7.4564 104a -0.7447 1.85
95a -7.2528 105a -0.5755 1.41
96a -6.9015 112a 0.7145 1
98a -6.7354 110a 0.6194 1.32
99a -6.6200 110a 0.6194 1.04

97 singlet∆E (eV): 6.85Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4564 107a 0.0980 10.55
95a -7.2528 106a -0.1481 2.05
95a -7.2528 109a 0.3496 2.94
96a -6.9015 110a 0.6194 1.28
96a -6.9015 112a 0.7145 4.3
97a -6.7479 110a 0.6194 4.15
97a -6.7479 112a 0.7145 1.32
98a -6.7354 109a 0.3496 2.15
98a -6.7354 110a 0.6194 4.75
98a -6.7354 111a 0.6843 10.05

98 singlet∆E (eV): 6.86Osc. strength : 6.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9015 112a 0.7145 5.89
96a -6.9015 114a 0.8660 1.34
97a -6.7479 107a 0.0980 4.08
97a -6.7479 110a 0.6194 9.85
97a -6.7479 111a 0.6843 8.06
97a -6.7479 113a 0.7668 1.43
97a -6.7479 115a 0.9245 1.94
97a -6.7479 116a 0.9873 2.73
97a -6.7479 117a 1.0387 1.21
97a -6.7479 118a 1.2681 1.07

99 singlet∆E (eV): 6.87Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3975 104a -0.7447 1.2
92a -8.3933 104a -0.7447 1.12
94a -7.4564 107a 0.0980 2.24
94a -7.4564 108a 0.2918 2.06
95a -7.2528 107a 0.0980 1.32
95a -7.2528 108a 0.2918 5.27
95a -7.2528 110a 0.6194 1.18
96a -6.9015 112a 0.7145 3.78
96a -6.9015 113a 0.7668 1.53
97a -6.7479 110a 0.6194 7.38

100 singlet∆E (eV): 6.87Osc. strength : 1.01E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 102a -1.1605 2.22
94a -7.4564 107a 0.0980 13.65
94a -7.4564 108a 0.2918 1.22
95a -7.2528 106a -0.1481 2.24
95a -7.2528 108a 0.2918 1.13
95a -7.2528 109a 0.3496 1.98
95a -7.2528 113a 0.7668 1.01
96a -6.9015 110a 0.6194 3.54
96a -6.9015 111a 0.6843 1.25
96a -6.9015 112a 0.7145 3.7

101 singlet∆E (eV): 6.88Osc. strength : 5.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5980 103a -0.9665 1.75
91a -8.3975 103a -0.9665 1.37
91a -8.3975 104a -0.7447 5.14
92a -8.3933 104a -0.7447 3.88
94a -7.4564 108a 0.2918 1.18
95a -7.2528 108a 0.2918 31.89
95a -7.2528 109a 0.3496 5.83
96a -6.9015 114a 0.8660 1.25
97a -6.7479 110a 0.6194 2.51
97a -6.7479 111a 0.6843 2.41

102 singlet∆E (eV): 6.89Osc. strength : 5.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5980 103a -0.9665 1.95
91a -8.3975 104a -0.7447 2.1
92a -8.3933 104a -0.7447 2.22
94a -7.4564 107a 0.0980 1.57
95a -7.2528 108a 0.2918 4.71
95a -7.2528 115a 0.9245 1.14
96a -6.9015 112a 0.7145 3.85
96a -6.9015 114a 0.8660 1.34
97a -6.7479 111a 0.6843 5.65
97a -6.7479 112a 0.7145 1.74

103 singlet∆E (eV): 6.89Osc. strength : 3.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 103a -0.9665 1.53
89a -8.5980 102a -1.1605 1.66
91a -8.3975 103a -0.9665 3.81
91a -8.3975 104a -0.7447 16.44
92a -8.3933 103a -0.9665 3.63
92a -8.3933 104a -0.7447 21.45
92a -8.3933 105a -0.5755 1.23
95a -7.2528 108a 0.2918 3.37
96a -6.9015 110a 0.6194 1.13
97a -6.7479 109a 0.3496 2.31

104 singlet∆E (eV): 6.90Osc. strength : 3.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3975 104a -0.7447 1.52
92a -8.3933 104a -0.7447 3.67
95a -7.2528 108a 0.2918 3.4
96a -6.9015 110a 0.6194 1.59
97a -6.7479 109a 0.3496 8.16
97a -6.7479 110a 0.6194 1.68
97a -6.7479 111a 0.6843 4.42
97a -6.7479 112a 0.7145 19.77
97a -6.7479 114a 0.8660 6.31
97a -6.7479 115a 0.9245 3.01

105 singlet∆E (eV): 6.91Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5980 103a -0.9665 2.07
92a -8.3933 104a -0.7447 2.59
92a -8.3933 105a -0.5755 1.07
94a -7.4564 108a 0.2918 7.17
95a -7.2528 107a 0.0980 2.96
95a -7.2528 108a 0.2918 2.23
95a -7.2528 110a 0.6194 2.54
95a -7.2528 115a 0.9245 1.94
96a -6.9015 110a 0.6194 2.68
97a -6.7479 110a 0.6194 1.16

106 singlet∆E (eV): 6.91Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3933 104a -0.7447 3.17
92a -8.3933 105a -0.5755 3.06
94a -7.4564 107a 0.0980 7.12
94a -7.4564 108a 0.2918 4.67
94a -7.4564 109a 0.3496 1.25
95a -7.2528 108a 0.2918 4.31
95a -7.2528 110a 0.6194 2.08
95a -7.2528 115a 0.9245 1.73
96a -6.9015 110a 0.6194 5.4
96a -6.9015 111a 0.6843 6.66

107 singlet∆E (eV): 6.92Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5980 102a -1.1605 2.82
89a -8.5980 103a -0.9665 16.27
90a -8.4694 104a -0.7447 2.24
90a -8.4694 105a -0.5755 1.57
91a -8.3975 102a -1.1605 1.92
91a -8.3975 103a -0.9665 2.02
91a -8.3975 104a -0.7447 14.99
91a -8.3975 105a -0.5755 5.9
92a -8.3933 104a -0.7447 11.3
92a -8.3933 105a -0.5755 13.36

108 singlet∆E (eV): 6.93Osc. strength : 9.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5980 103a -0.9665 2.24
91a -8.3975 104a -0.7447 7.82
91a -8.3975 105a -0.5755 1.04
92a -8.3933 105a -0.5755 2.44
94a -7.4564 107a 0.0980 21.84
95a -7.2528 106a -0.1481 2.43
95a -7.2528 108a 0.2918 1.91
95a -7.2528 116a 0.9873 1.03
96a -6.9015 110a 0.6194 21.57
96a -6.9015 112a 0.7145 1.29

109 singlet∆E (eV): 6.93Osc. strength : 7.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 102a -1.1605 1.42
88a -8.6322 103a -0.9665 6.49
89a -8.5980 102a -1.1605 2.18
89a -8.5980 103a -0.9665 18.92
89a -8.5980 104a -0.7447 3.07
91a -8.3975 104a -0.7447 9.22
91a -8.3975 105a -0.5755 1.78
92a -8.3933 102a -1.1605 1.13
92a -8.3933 104a -0.7447 1.06
92a -8.3933 105a -0.5755 3.62

110 singlet∆E (eV): 6.95Osc. strength : 5.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 103a -0.9665 4.54
89a -8.5980 103a -0.9665 8.73
91a -8.3975 104a -0.7447 1.1
92a -8.3933 104a -0.7447 1.25
92a -8.3933 105a -0.5755 1.04
94a -7.4564 107a 0.0980 3.21
94a -7.4564 108a 0.2918 13.75
95a -7.2528 108a 0.2918 5.22
95a -7.2528 110a 0.6194 1.06
95a -7.2528 113a 0.7668 2

111 singlet∆E (eV): 6.97Osc. strength : 8.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 102a -1.1605 1.81
88a -8.6322 103a -0.9665 9.84
89a -8.5980 103a -0.9665 1.62
96a -6.9015 110a 0.6194 6.25
97a -6.7479 113a 0.7668 2.62
98a -6.7354 111a 0.6843 2.91
98a -6.7354 112a 0.7145 2.73
98a -6.7354 113a 0.7668 2.96
98a -6.7354 116a 0.9873 1.3
99a -6.6200 115a 0.9245 3.67

112 singlet∆E (eV): 6.98Osc. strength : 5.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 103a -0.9665 21.85
88a -8.6322 104a -0.7447 5.2
89a -8.5980 103a -0.9665 11.36
89a -8.5980 104a -0.7447 2.26
90a -8.4694 104a -0.7447 1.14
91a -8.3975 104a -0.7447 1.83
91a -8.3975 105a -0.5755 2.46
94a -7.4564 108a 0.2918 4.42
96a -6.9015 114a 0.8660 2.81
97a -6.7479 111a 0.6843 1.57

113 singlet∆E (eV): 6.99Osc. strength : 5.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 102a -1.1605 1.12
88a -8.6322 103a -0.9665 14
88a -8.6322 104a -0.7447 1.34
89a -8.5980 103a -0.9665 3.91
89a -8.5980 104a -0.7447 4.75
90a -8.4694 104a -0.7447 1.34
91a -8.3975 104a -0.7447 1.43
93a -7.8315 106a -0.1481 1.38
93a -7.8315 109a 0.3496 1.03
94a -7.4564 108a 0.2918 11.51

114 singlet∆E (eV): 6.99Osc. strength : 2.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 103a -0.9665 3.3
93a -7.8315 106a -0.1481 1.49
93a -7.8315 109a 0.3496 1.41
94a -7.4564 107a 0.0980 1.21
96a -6.9015 111a 0.6843 1.94
96a -6.9015 112a 0.7145 2.15
96a -6.9015 114a 0.8660 7.45
97a -6.7479 111a 0.6843 2.76
97a -6.7479 112a 0.7145 13.07
97a -6.7479 113a 0.7668 2.44

115 singlet∆E (eV): 7.00Osc. strength : 3.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.8315 106a -0.1481 33.64
93a -7.8315 107a 0.0980 4.93
93a -7.8315 108a 0.2918 7.46
93a -7.8315 109a 0.3496 26.74
93a -7.8315 110a 0.6194 2.43
93a -7.8315 111a 0.6843 1.29
93a -7.8315 113a 0.7668 1.47
93a -7.8315 114a 0.8660 1.38
93a -7.8315 115a 0.9245 1
94a -7.4564 109a 0.3496 2.24

116 singlet∆E (eV): 7.01Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5980 105a -0.5755 2.34
90a -8.4694 102a -1.1605 1.49
90a -8.4694 103a -0.9665 2.76
90a -8.4694 104a -0.7447 20.36
90a -8.4694 105a -0.5755 33.65
92a -8.3933 105a -0.5755 2.18
94a -7.4564 108a 0.2918 1.88
96a -6.9015 111a 0.6843 13.67
96a -6.9015 114a 0.8660 3.34
98a -6.7354 112a 0.7145 1.02

117 singlet∆E (eV): 7.01Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 103a -0.9665 1.43
90a -8.4694 104a -0.7447 4.66
90a -8.4694 105a -0.5755 6.73
91a -8.3975 105a -0.5755 2.38
95a -7.2528 109a 0.3496 1.37
96a -6.9015 111a 0.6843 6.85
96a -6.9015 114a 0.8660 1.16
97a -6.7479 111a 0.6843 12.05
97a -6.7479 112a 0.7145 7.23
97a -6.7479 113a 0.7668 12.62

118 singlet∆E (eV): 7.02Osc. strength : 8.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 103a -0.9665 3.84
88a -8.6322 104a -0.7447 2.16
90a -8.4694 104a -0.7447 5.07
90a -8.4694 105a -0.5755 10.96
91a -8.3975 105a -0.5755 5.5
94a -7.4564 108a 0.2918 1.29
96a -6.9015 110a 0.6194 1.37
96a -6.9015 111a 0.6843 16.09
96a -6.9015 114a 0.8660 4.56
97a -6.7479 111a 0.6843 5.76

119 singlet∆E (eV): 7.04Osc. strength : 2.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 103a -0.9665 5.29
89a -8.5980 104a -0.7447 1.43
91a -8.3975 105a -0.5755 7.51
92a -8.3933 105a -0.5755 2.25
94a -7.4564 107a 0.0980 1.59
95a -7.2528 108a 0.2918 2.07
95a -7.2528 109a 0.3496 13.13
96a -6.9015 110a 0.6194 6.54
96a -6.9015 111a 0.6843 1.62
96a -6.9015 112a 0.7145 14.37

120 singlet∆E (eV): 7.04Osc. strength : 9.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 103a -0.9665 1.49
89a -8.5980 103a -0.9665 1.42
94a -7.4564 107a 0.0980 1.64
95a -7.2528 108a 0.2918 1.19
95a -7.2528 109a 0.3496 19.8
96a -6.9015 111a 0.6843 2.27
96a -6.9015 112a 0.7145 18.97
96a -6.9015 113a 0.7668 4.78
97a -6.7479 110a 0.6194 3.01
97a -6.7479 117a 1.0387 1.01

121 singlet∆E (eV): 7.05Osc. strength : 5.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 104a -0.7447 1.7
89a -8.5980 103a -0.9665 4.74
89a -8.5980 104a -0.7447 34.67
90a -8.4694 105a -0.5755 1.59
91a -8.3975 105a -0.5755 15.48
92a -8.3933 105a -0.5755 6.21
94a -7.4564 109a 0.3496 3
95a -7.2528 109a 0.3496 5.52
96a -6.9015 111a 0.6843 2.19
98a -6.7354 110a 0.6194 1.67

122 singlet∆E (eV): 7.06Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5980 103a -0.9665 1.31
89a -8.5980 104a -0.7447 16.41
94a -7.4564 107a 0.0980 1.72
95a -7.2528 108a 0.2918 1.22
95a -7.2528 109a 0.3496 15.39
97a -6.7479 110a 0.6194 2.29
97a -6.7479 113a 0.7668 3.62
97a -6.7479 114a 0.8660 1.39
97a -6.7479 117a 1.0387 10.72
97a -6.7479 119a 1.2896 1.58

123 singlet∆E (eV): 7.06Osc. strength : 9.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 103a -0.9665 2.02
89a -8.5980 103a -0.9665 2.79
89a -8.5980 104a -0.7447 14.59
91a -8.3975 105a -0.5755 20.43
92a -8.3933 105a -0.5755 10.75
95a -7.2528 109a 0.3496 5.17
96a -6.9015 111a 0.6843 2.95
96a -6.9015 112a 0.7145 1.84
96a -6.9015 113a 0.7668 2.57
97a -6.7479 113a 0.7668 1.54

124 singlet∆E (eV): 7.08Osc. strength : 9.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4564 108a 0.2918 1.23
95a -7.2528 109a 0.3496 4.01
96a -6.9015 112a 0.7145 1.4
96a -6.9015 113a 0.7668 3.86
96a -6.9015 114a 0.8660 2.2
97a -6.7479 109a 0.3496 1.05
97a -6.7479 112a 0.7145 1.12
97a -6.7479 114a 0.8660 5.17
97a -6.7479 115a 0.9245 1.16
97a -6.7479 117a 1.0387 20.16

125 singlet∆E (eV): 7.10Osc. strength : 2.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4564 108a 0.2918 1.26
96a -6.9015 111a 0.6843 6.28
96a -6.9015 113a 0.7668 14.77
96a -6.9015 114a 0.8660 22.16
96a -6.9015 115a 0.9245 1.22
96a -6.9015 116a 0.9873 2.57
96a -6.9015 117a 1.0387 1.26
97a -6.7479 114a 0.8660 2.7
97a -6.7479 117a 1.0387 4.6
99a -6.6200 114a 0.8660 3.34

126 singlet∆E (eV): 7.10Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 103a -0.9665 5.1
88a -8.6322 104a -0.7447 68.67
91a -8.3975 105a -0.5755 5.81
92a -8.3933 105a -0.5755 6.65
94a -7.4564 109a 0.3496 2.72

127 singlet∆E (eV): 7.10Osc. strength : 2.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4564 108a 0.2918 3.84
96a -6.9015 110a 0.6194 5.78
96a -6.9015 112a 0.7145 9.87
96a -6.9015 113a 0.7668 27.09
96a -6.9015 114a 0.8660 3.44
96a -6.9015 115a 0.9245 4.69
97a -6.7479 117a 1.0387 4.21
98a -6.7354 112a 0.7145 3.52
98a -6.7354 114a 0.8660 1.62
98a -6.7354 117a 1.0387 7.32

128 singlet∆E (eV): 7.11Osc. strength : 5.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7479 110a 0.6194 5.01
97a -6.7479 111a 0.6843 3.01
97a -6.7479 112a 0.7145 13.28
97a -6.7479 114a 0.8660 23.33
97a -6.7479 115a 0.9245 1.18
97a -6.7479 117a 1.0387 5.72
97a -6.7479 120a 1.3561 1.38
97a -6.7479 122a 1.6617 1.18
98a -6.7354 110a 0.6194 1.13
98a -6.7354 112a 0.7145 3.84

129 singlet∆E (eV): 7.13Osc. strength : 3.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 104a -0.7447 3.12
94a -7.4564 108a 0.2918 3.21
95a -7.2528 109a 0.3496 1.31
95a -7.2528 113a 0.7668 1.01
96a -6.9015 110a 0.6194 2.96
96a -6.9015 113a 0.7668 9.56
96a -6.9015 116a 0.9873 2.43
99a -6.6200 116a 0.9873 5.05
99a -6.6200 118a 1.2681 12.15
99a -6.6200 119a 1.2896 2.11

130 singlet∆E (eV): 7.15Osc. strength : 7.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 104a -0.7447 5.11
89a -8.5980 104a -0.7447 4.72
94a -7.4564 108a 0.2918 1.25
94a -7.4564 109a 0.3496 36.58
94a -7.4564 112a 0.7145 1.41
94a -7.4564 114a 0.8660 1.3
95a -7.2528 107a 0.0980 1.24
95a -7.2528 110a 0.6194 6.31
95a -7.2528 111a 0.6843 2.23
96a -6.9015 113a 0.7668 1.32

131 singlet∆E (eV): 7.16Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4564 109a 0.3496 3.71
96a -6.9015 112a 0.7145 1.65
96a -6.9015 113a 0.7668 1.51
96a -6.9015 114a 0.8660 12.72
96a -6.9015 115a 0.9245 1.22
97a -6.7479 110a 0.6194 2.02
97a -6.7479 113a 0.7668 2.34
97a -6.7479 114a 0.8660 12.98
97a -6.7479 115a 0.9245 3.36
97a -6.7479 116a 0.9873 1.96

132 singlet∆E (eV): 7.20Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4564 109a 0.3496 7.19
94a -7.4564 112a 0.7145 1.29
95a -7.2528 111a 0.6843 1.86
96a -6.9015 109a 0.3496 1.01
96a -6.9015 115a 0.9245 5.03
96a -6.9015 116a 0.9873 12.34
96a -6.9015 117a 1.0387 1.79
96a -6.9015 118a 1.2681 1.6
96a -6.9015 119a 1.2896 1.72
98a -6.7354 114a 0.8660 1.06

133 singlet∆E (eV): 7.22Osc. strength : 5.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 104a -0.7447 1.6
88a -8.6322 105a -0.5755 29.63
89a -8.5980 104a -0.7447 1.99
89a -8.5980 105a -0.5755 38.52
94a -7.4564 109a 0.3496 2.66
99a -6.6200 117a 1.0387 1.03
99a -6.6200 119a 1.2896 1.06
100a -6.2256 121a 1.5354 1.36
100a -6.2256 122a 1.6617 7.32

134 singlet∆E (eV): 7.22Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 105a -0.5755 1.9
89a -8.5980 104a -0.7447 1.72
89a -8.5980 105a -0.5755 34.28
90a -8.4694 105a -0.5755 1.94
93a -7.8315 106a -0.1481 1.03
94a -7.4564 108a 0.2918 4.8
94a -7.4564 109a 0.3496 1.9
95a -7.2528 112a 0.7145 1.85
95a -7.2528 113a 0.7668 1.17
96a -6.9015 113a 0.7668 1.16

135 singlet∆E (eV): 7.24Osc. strength : 2.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 105a -0.5755 55.14
89a -8.5980 105a -0.5755 12.99
90a -8.4694 105a -0.5755 3.02
93a -7.8315 106a -0.1481 1.4
94a -7.4564 108a 0.2918 1.62
94a -7.4564 109a 0.3496 3.63
99a -6.6200 118a 1.2681 1.35
99a -6.6200 119a 1.2896 2.18
100a -6.2256 122a 1.6617 5.96

136 singlet∆E (eV): 7.26Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4564 108a 0.2918 6.03
94a -7.4564 111a 0.6843 3.71
95a -7.2528 110a 0.6194 12.52
95a -7.2528 111a 0.6843 15.85
95a -7.2528 112a 0.7145 1.86
96a -6.9015 115a 0.9245 3.15
96a -6.9015 116a 0.9873 1.41
97a -6.7479 116a 0.9873 1.07
98a -6.7354 115a 0.9245 1.19
98a -6.7354 118a 1.2681 1.49

137 singlet∆E (eV): 7.27Osc. strength : 9.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4564 108a 0.2918 1.14
94a -7.4564 110a 0.6194 1.16
94a -7.4564 112a 0.7145 1.13
94a -7.4564 113a 0.7668 2.01
95a -7.2528 108a 0.2918 1.11
95a -7.2528 111a 0.6843 35.72
95a -7.2528 112a 0.7145 11.23
95a -7.2528 113a 0.7668 7.53
95a -7.2528 114a 0.8660 3.38
95a -7.2528 115a 0.9245 1.66

138 singlet∆E (eV): 7.28Osc. strength : 6.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.8315 106a -0.1481 22.38
93a -7.8315 108a 0.2918 23.41
93a -7.8315 110a 0.6194 1.62
93a -7.8315 111a 0.6843 19.23
93a -7.8315 112a 0.7145 7.82
93a -7.8315 120a 1.3561 1.07
96a -6.9015 117a 1.0387 2.49
97a -6.7479 116a 0.9873 1.45
99a -6.6200 118a 1.2681 1.43

139 singlet∆E (eV): 7.28Osc. strength : 3.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.8315 108a 0.2918 1.48
93a -7.8315 111a 0.6843 1.09
94a -7.4564 108a 0.2918 1.8
95a -7.2528 114a 0.8660 1.62
95a -7.2528 116a 0.9873 1.83
96a -6.9015 113a 0.7668 1.24
96a -6.9015 114a 0.8660 3.07
96a -6.9015 115a 0.9245 5.8
96a -6.9015 119a 1.2896 1.06
97a -6.7479 112a 0.7145 1.58

140 singlet∆E (eV): 7.30Osc. strength : 4.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9015 115a 0.9245 2.58
96a -6.9015 117a 1.0387 1.77
97a -6.7479 111a 0.6843 1.95
97a -6.7479 112a 0.7145 2.05
97a -6.7479 113a 0.7668 1.23
97a -6.7479 114a 0.8660 8.88
97a -6.7479 115a 0.9245 24.71
97a -6.7479 116a 0.9873 6.45
97a -6.7479 119a 1.2896 1.15
98a -6.7354 111a 0.6843 1.39

141 singlet∆E (eV): 7.31Osc. strength : 8.83E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4564 107a 0.0980 1.19
94a -7.4564 109a 0.3496 1.83
94a -7.4564 110a 0.6194 3.54
94a -7.4564 111a 0.6843 1.91
95a -7.2528 108a 0.2918 1.72
95a -7.2528 110a 0.6194 17.11
95a -7.2528 112a 0.7145 8.05
95a -7.2528 113a 0.7668 5.65
96a -6.9015 115a 0.9245 2.57
96a -6.9015 116a 0.9873 5.65

142 singlet∆E (eV): 7.31Osc. strength : 3.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.8315 108a 0.2918 1.14
95a -7.2528 111a 0.6843 2.09
95a -7.2528 112a 0.7145 1.47
95a -7.2528 114a 0.8660 3.64
96a -6.9015 112a 0.7145 1.33
96a -6.9015 114a 0.8660 1.67
96a -6.9015 115a 0.9245 2.22
96a -6.9015 116a 0.9873 1.02
96a -6.9015 117a 1.0387 30.46
97a -6.7479 112a 0.7145 1.03

143 singlet∆E (eV): 7.32Osc. strength : 8.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.8315 106a -0.1481 1.21
95a -7.2528 110a 0.6194 5.6
95a -7.2528 111a 0.6843 1.06
95a -7.2528 112a 0.7145 5.51
95a -7.2528 116a 0.9873 1.18
96a -6.9015 116a 0.9873 3.48
96a -6.9015 117a 1.0387 13.23
97a -6.7479 115a 0.9245 2.2
97a -6.7479 116a 0.9873 2.06
98a -6.7354 115a 0.9245 5.79

144 singlet∆E (eV): 7.34Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4564 108a 0.2918 2.26
94a -7.4564 109a 0.3496 3.91
94a -7.4564 111a 0.6843 3.26
94a -7.4564 113a 0.7668 1.32
95a -7.2528 109a 0.3496 1.16
95a -7.2528 110a 0.6194 1.9
95a -7.2528 112a 0.7145 3.07
95a -7.2528 115a 0.9245 1.28
96a -6.9015 115a 0.9245 4.17
96a -6.9015 116a 0.9873 7.83

145 singlet∆E (eV): 7.34Osc. strength : 5.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.8315 106a -0.1481 25.33
93a -7.8315 108a 0.2918 5.1
93a -7.8315 109a 0.3496 26.68
93a -7.8315 111a 0.6843 7.8
93a -7.8315 112a 0.7145 1.92
93a -7.8315 113a 0.7668 3.21
93a -7.8315 114a 0.8660 7.97
93a -7.8315 115a 0.9245 2.34
95a -7.2528 110a 0.6194 1.79
99a -6.6200 119a 1.2896 1.76

146 singlet∆E (eV): 7.36Osc. strength : 4.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.8315 106a -0.1481 1.12
93a -7.8315 109a 0.3496 1.73
94a -7.4564 109a 0.3496 2.38
94a -7.4564 110a 0.6194 2.28
94a -7.4564 114a 0.8660 2.45
94a -7.4564 116a 0.9873 1.21
95a -7.2528 110a 0.6194 3.65
95a -7.2528 111a 0.6843 1.11
95a -7.2528 112a 0.7145 1.22
95a -7.2528 114a 0.8660 3.11

147 singlet∆E (eV): 7.37Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3975 106a -0.1481 3.75
92a -8.3933 106a -0.1481 7.16
94a -7.4564 111a 0.6843 3.22
95a -7.2528 113a 0.7668 5.75
95a -7.2528 114a 0.8660 1.48
95a -7.2528 117a 1.0387 1.23
96a -6.9015 112a 0.7145 1.02
96a -6.9015 113a 0.7668 4.84
96a -6.9015 115a 0.9245 13.25
96a -6.9015 116a 0.9873 8.54

148 singlet∆E (eV): 7.38Osc. strength : 4.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3975 106a -0.1481 14.89
91a -8.3975 107a 0.0980 1.35
91a -8.3975 108a 0.2918 1.35
92a -8.3933 106a -0.1481 12.16
92a -8.3933 108a 0.2918 1.9
95a -7.2528 113a 0.7668 2.39
95a -7.2528 115a 0.9245 2.17
95a -7.2528 116a 0.9873 1.54
96a -6.9015 113a 0.7668 1.22
96a -6.9015 115a 0.9245 3.6

149 singlet∆E (eV): 7.39Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.8315 107a 0.0980 1.13
94a -7.4564 108a 0.2918 2.41
94a -7.4564 110a 0.6194 5.91
94a -7.4564 111a 0.6843 8.54
94a -7.4564 112a 0.7145 2.08
95a -7.2528 110a 0.6194 2.18
95a -7.2528 112a 0.7145 1.02
95a -7.2528 113a 0.7668 11.96
95a -7.2528 114a 0.8660 1.81
95a -7.2528 117a 1.0387 5.02

150 singlet∆E (eV): 7.40Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3975 106a -0.1481 2.61
92a -8.3933 106a -0.1481 5.48
94a -7.4564 108a 0.2918 1.14
94a -7.4564 109a 0.3496 3.64
94a -7.4564 115a 0.9245 1.13
95a -7.2528 110a 0.6194 4.33
95a -7.2528 111a 0.6843 1.85
95a -7.2528 112a 0.7145 8.16
95a -7.2528 113a 0.7668 1.1
95a -7.2528 115a 0.9245 3.41

151 singlet∆E (eV): 7.40Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3975 106a -0.1481 2.64
92a -8.3933 106a -0.1481 7.77
94a -7.4564 115a 0.9245 3.36
94a -7.4564 116a 0.9873 1.09
95a -7.2528 113a 0.7668 4.31
95a -7.2528 115a 0.9245 5.79
95a -7.2528 116a 0.9873 4.79
96a -6.9015 115a 0.9245 7.71
96a -6.9015 116a 0.9873 7.09
96a -6.9015 120a 1.3561 1.39

152 singlet∆E (eV): 7.41Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3975 106a -0.1481 7.34
92a -8.3933 106a -0.1481 4.6
93a -7.8315 107a 0.0980 1.96
94a -7.4564 109a 0.3496 1.06
94a -7.4564 111a 0.6843 7.79
94a -7.4564 115a 0.9245 1.96
94a -7.4564 117a 1.0387 1.08
95a -7.2528 110a 0.6194 6.17
95a -7.2528 111a 0.6843 4.63
95a -7.2528 112a 0.7145 11

153 singlet∆E (eV): 7.42Osc. strength : 4.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 106a -0.1481 1
88a -8.6322 107a 0.0980 2.04
89a -8.5980 107a 0.0980 1.04
90a -8.4694 106a -0.1481 1.18
91a -8.3975 106a -0.1481 15.88
92a -8.3933 106a -0.1481 6.5
93a -7.8315 107a 0.0980 4.26
93a -7.8315 109a 0.3496 1.16
94a -7.4564 113a 0.7668 2.47
95a -7.2528 108a 0.2918 1.24

154 singlet∆E (eV): 7.43Osc. strength : 1.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3933 106a -0.1481 1.72
93a -7.8315 107a 0.0980 53.74
93a -7.8315 108a 0.2918 1.25
93a -7.8315 109a 0.3496 6.96
93a -7.8315 110a 0.6194 6.24
93a -7.8315 112a 0.7145 4.03
93a -7.8315 114a 0.8660 1.57
95a -7.2528 115a 0.9245 1.63
96a -6.9015 115a 0.9245 1
97a -6.7479 118a 1.2681 1.3

155 singlet∆E (eV): 7.43Osc. strength : 3.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 107a 0.0980 2.89
89a -8.5980 106a -0.1481 1.74
89a -8.5980 107a 0.0980 1.92
90a -8.4694 106a -0.1481 1.32
91a -8.3975 106a -0.1481 18.55
92a -8.3933 106a -0.1481 19.79
93a -7.8315 107a 0.0980 5.9
94a -7.4564 110a 0.6194 3.25
95a -7.2528 108a 0.2918 1.53
95a -7.2528 111a 0.6843 2.18

156 singlet∆E (eV): 7.44Osc. strength : 1.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3933 106a -0.1481 2.3
94a -7.4564 110a 0.6194 1.27
94a -7.4564 111a 0.6843 1.49
95a -7.2528 113a 0.7668 1.79
95a -7.2528 114a 0.8660 1.33
95a -7.2528 117a 1.0387 1.13
96a -6.9015 115a 0.9245 1.73
96a -6.9015 116a 0.9873 1.67
97a -6.7479 113a 0.7668 2.69
97a -6.7479 114a 0.8660 2.28

157 singlet∆E (eV): 7.44Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4564 110a 0.6194 1.78
94a -7.4564 111a 0.6843 2.95
95a -7.2528 111a 0.6843 1.53
95a -7.2528 114a 0.8660 5.09
95a -7.2528 117a 1.0387 9.8
96a -6.9015 115a 0.9245 1.43
96a -6.9015 116a 0.9873 5.91
96a -6.9015 120a 1.3561 1.76
97a -6.7479 117a 1.0387 1.07
97a -6.7479 118a 1.2681 12.48

158 singlet∆E (eV): 7.45Osc. strength : 5.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4564 111a 0.6843 7.31
94a -7.4564 112a 0.7145 1.25
94a -7.4564 116a 0.9873 1.32
95a -7.2528 111a 0.6843 1.22
95a -7.2528 113a 0.7668 1.15
95a -7.2528 114a 0.8660 4.29
95a -7.2528 116a 0.9873 2.49
95a -7.2528 117a 1.0387 3.47
96a -6.9015 115a 0.9245 1.34
96a -6.9015 116a 0.9873 1.75

159 singlet∆E (eV): 7.46Osc. strength : 9.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4694 106a -0.1481 1.39
91a -8.3975 106a -0.1481 1.72
92a -8.3933 106a -0.1481 1.39
94a -7.4564 109a 0.3496 1.14
94a -7.4564 110a 0.6194 14.76
94a -7.4564 111a 0.6843 8.92
94a -7.4564 116a 0.9873 4.71
95a -7.2528 111a 0.6843 6.08
95a -7.2528 113a 0.7668 13.32
95a -7.2528 114a 0.8660 2.18

160 singlet∆E (eV): 7.47Osc. strength : 6.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4694 106a -0.1481 1.62
94a -7.4564 110a 0.6194 4.93
94a -7.4564 111a 0.6843 4.73
94a -7.4564 112a 0.7145 2.37
95a -7.2528 110a 0.6194 1.07
95a -7.2528 111a 0.6843 1.43
95a -7.2528 113a 0.7668 1.09
95a -7.2528 115a 0.9245 2.35
95a -7.2528 116a 0.9873 1.05
95a -7.2528 117a 1.0387 2.07

161 singlet∆E (eV): 7.49Osc. strength : 8.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 106a -0.1481 1.05
89a -8.5980 106a -0.1481 1.04
90a -8.4694 106a -0.1481 2.2
94a -7.4564 109a 0.3496 2.4
94a -7.4564 110a 0.6194 5.52
94a -7.4564 111a 0.6843 8
94a -7.4564 112a 0.7145 5.62
94a -7.4564 114a 0.8660 4.21
95a -7.2528 111a 0.6843 1.56
95a -7.2528 112a 0.7145 2.64

162 singlet∆E (eV): 7.51Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.2556 101a -1.8707 1.26
85a -10.8729 101a -1.8707 6.01
87a -10.5204 101a -1.8707 6.04
90a -8.4694 106a -0.1481 8.64
94a -7.4564 112a 0.7145 1.32
95a -7.2528 116a 0.9873 1.6
95a -7.2528 117a 1.0387 3.18
96a -6.9015 120a 1.3561 1.41
97a -6.7479 116a 0.9873 2.19
97a -6.7479 117a 1.0387 1.26

163 singlet∆E (eV): 7.51Osc. strength : 2.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.4140 101a -1.8707 3.39
82a -11.2556 101a -1.8707 3.73
85a -10.8729 101a -1.8707 18.65
87a -10.5204 101a -1.8707 18.56
94a -7.4564 110a 0.6194 3.66
95a -7.2528 115a 0.9245 1.44
96a -6.9015 116a 0.9873 1.01
97a -6.7479 119a 1.2896 13.29
97a -6.7479 120a 1.3561 3.33
98a -6.7354 114a 0.8660 1.18

164 singlet∆E (eV): 7.52Osc. strength : 6.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4564 112a 0.7145 1.7
94a -7.4564 113a 0.7668 4.16
94a -7.4564 114a 0.8660 2.1
95a -7.2528 118a 1.2681 1.3
96a -6.9015 120a 1.3561 1.17
97a -6.7479 115a 0.9245 6.21
97a -6.7479 118a 1.2681 7.95
97a -6.7479 119a 1.2896 27.82
98a -6.7354 115a 0.9245 2.74
98a -6.7354 118a 1.2681 3.94

165 singlet∆E (eV): 7.52Osc. strength : 3.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.4140 101a -1.8707 1.71
82a -11.2556 101a -1.8707 2.46
85a -10.8729 101a -1.8707 9.85
87a -10.5204 101a -1.8707 9.37
94a -7.4564 110a 0.6194 2.2
94a -7.4564 111a 0.6843 2.53
94a -7.4564 113a 0.7668 15.89
94a -7.4564 114a 0.8660 1.29
95a -7.2528 112a 0.7145 5.72
95a -7.2528 113a 0.7668 1.65

166 singlet∆E (eV): 7.52Osc. strength : 7.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.8729 101a -1.8707 3.65
87a -10.5204 101a -1.8707 3.52
88a -8.6322 106a -0.1481 1.2
90a -8.4694 106a -0.1481 31.05
90a -8.4694 107a 0.0980 2.17
90a -8.4694 108a 0.2918 2.26
91a -8.3975 106a -0.1481 1.52
94a -7.4564 110a 0.6194 7.21
94a -7.4564 111a 0.6843 1.67
94a -7.4564 112a 0.7145 5.2

167 singlet∆E (eV): 7.53Osc. strength : 3.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 106a -0.1481 3.7
90a -8.4694 106a -0.1481 16.98
92a -8.3933 107a 0.0980 1.56
94a -7.4564 110a 0.6194 5.53
94a -7.4564 111a 0.6843 2.07
94a -7.4564 113a 0.7668 4.35
94a -7.4564 114a 0.8660 1.36
94a -7.4564 116a 0.9873 5.91
94a -7.4564 118a 1.2681 1.35
95a -7.2528 113a 0.7668 2.16

168 singlet∆E (eV): 7.54Osc. strength : 3.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 106a -0.1481 13.82
89a -8.5980 106a -0.1481 23.74
89a -8.5980 107a 0.0980 3.33
90a -8.4694 106a -0.1481 2.54
91a -8.3975 107a 0.0980 8.85
92a -8.3933 107a 0.0980 4.53
94a -7.4564 108a 0.2918 1.07
94a -7.4564 111a 0.6843 1.73
94a -7.4564 112a 0.7145 3.62
95a -7.2528 113a 0.7668 2.67

169 singlet∆E (eV): 7.56Osc. strength : 2.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 106a -0.1481 1.53
90a -8.4694 106a -0.1481 5.03
94a -7.4564 110a 0.6194 1.42
95a -7.2528 116a 0.9873 1.78
96a -6.9015 118a 1.2681 1.72
96a -6.9015 119a 1.2896 9.63
96a -6.9015 120a 1.3561 40.35
97a -6.7479 119a 1.2896 1.69
98a -6.7354 118a 1.2681 1.75
99a -6.6200 120a 1.3561 2.94

170 singlet∆E (eV): 7.57Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 106a -0.1481 2.35
89a -8.5980 106a -0.1481 7.85
89a -8.5980 107a 0.0980 1.09
90a -8.4694 106a -0.1481 2.94
91a -8.3975 107a 0.0980 2.6
94a -7.4564 112a 0.7145 24.77
94a -7.4564 114a 0.8660 1.93
94a -7.4564 116a 0.9873 1.17
95a -7.2528 113a 0.7668 1.41
95a -7.2528 114a 0.8660 2.13

171 singlet∆E (eV): 7.59Osc. strength : 6.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.2528 113a 0.7668 1.3
95a -7.2528 114a 0.8660 5.88
95a -7.2528 117a 1.0387 6.39
96a -6.9015 118a 1.2681 1.59
96a -6.9015 119a 1.2896 5.37
96a -6.9015 120a 1.3561 1.18
96a -6.9015 121a 1.5354 2.34
97a -6.7479 114a 0.8660 1.03
97a -6.7479 117a 1.0387 1.97
97a -6.7479 119a 1.2896 3.38

172 singlet∆E (eV): 7.60Osc. strength : 1.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.2528 112a 0.7145 1.07
95a -7.2528 113a 0.7668 2.03
95a -7.2528 114a 0.8660 7.54
95a -7.2528 115a 0.9245 1.73
95a -7.2528 117a 1.0387 10
96a -6.9015 116a 0.9873 1.24
96a -6.9015 118a 1.2681 2.4
96a -6.9015 119a 1.2896 8.43
96a -6.9015 120a 1.3561 1.27
96a -6.9015 121a 1.5354 2.22

173 singlet∆E (eV): 7.61Osc. strength : 1.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4564 110a 0.6194 8.64
94a -7.4564 112a 0.7145 10.41
94a -7.4564 113a 0.7668 5.87
94a -7.4564 114a 0.8660 3.26
94a -7.4564 116a 0.9873 1.03
94a -7.4564 117a 1.0387 5.43
95a -7.2528 112a 0.7145 3.95
95a -7.2528 114a 0.8660 14.48
95a -7.2528 116a 0.9873 1.19
96a -6.9015 118a 1.2681 7.7

174 singlet∆E (eV): 7.62Osc. strength : 1.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4564 112a 0.7145 1.85
95a -7.2528 112a 0.7145 1.03
95a -7.2528 114a 0.8660 1.11
95a -7.2528 117a 1.0387 2.81
96a -6.9015 118a 1.2681 10.78
99a -6.6200 121a 1.5354 4.16
99a -6.6200 122a 1.6617 2.84
100a -6.2256 125a 2.0658 35.02
100a -6.2256 126a 2.1221 16.46
100a -6.2256 127a 2.1602 3.07

175 singlet∆E (eV): 7.63Osc. strength : 1.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4564 110a 0.6194 1.52
94a -7.4564 111a 0.6843 1.25
94a -7.4564 112a 0.7145 6.38
94a -7.4564 113a 0.7668 19.81
94a -7.4564 114a 0.8660 9.76
94a -7.4564 117a 1.0387 3.45
95a -7.2528 110a 0.6194 1.12
95a -7.2528 114a 0.8660 2.82
95a -7.2528 117a 1.0387 6.38
95a -7.2528 118a 1.2681 2.87

176 singlet∆E (eV): 7.66Osc. strength : 8.56E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4564 110a 0.6194 1.02
94a -7.4564 111a 0.6843 1.66
94a -7.4564 112a 0.7145 1.69
94a -7.4564 113a 0.7668 3.59
94a -7.4564 114a 0.8660 2.13
94a -7.4564 117a 1.0387 9.33
95a -7.2528 113a 0.7668 1.31
95a -7.2528 114a 0.8660 2.07
95a -7.2528 115a 0.9245 7.31
95a -7.2528 117a 1.0387 5.9

177 singlet∆E (eV): 7.66Osc. strength : 5.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.2528 117a 1.0387 3.4
96a -6.9015 119a 1.2896 1.85
97a -6.7479 117a 1.0387 1.25
97a -6.7479 120a 1.3561 3.12
97a -6.7479 121a 1.5354 2.49
97a -6.7479 122a 1.6617 1.78
97a -6.7479 123a 1.8097 1.91
98a -6.7354 121a 1.5354 2.59
99a -6.6200 122a 1.6617 9.12
100a -6.2256 125a 2.0658 3.1

178 singlet∆E (eV): 7.67Osc. strength : 2.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 106a -0.1481 22.3
88a -8.6322 107a 0.0980 2.02
88a -8.6322 109a 0.3496 2.88
89a -8.5980 106a -0.1481 20.86
89a -8.5980 109a 0.3496 2.85
91a -8.3975 106a -0.1481 2.74
91a -8.3975 109a 0.3496 5.35
92a -8.3933 106a -0.1481 3.36
92a -8.3933 108a 0.2918 1.37
92a -8.3933 109a 0.3496 3.47

179 singlet∆E (eV): 7.68Osc. strength : 3.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4564 110a 0.6194 1.36
94a -7.4564 112a 0.7145 1.93
94a -7.4564 117a 1.0387 1.37
95a -7.2528 114a 0.8660 1.02
95a -7.2528 115a 0.9245 1.1
95a -7.2528 117a 1.0387 1.68
96a -6.9015 120a 1.3561 4.33
97a -6.7479 121a 1.5354 1.31
99a -6.6200 120a 1.3561 2.21
99a -6.6200 122a 1.6617 3.79

180 singlet∆E (eV): 7.68Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 106a -0.1481 3.44
89a -8.5980 106a -0.1481 2.86
97a -6.7479 117a 1.0387 2.83
97a -6.7479 118a 1.2681 2.01
97a -6.7479 120a 1.3561 3.84
97a -6.7479 121a 1.5354 13.56
97a -6.7479 122a 1.6617 5.97
97a -6.7479 123a 1.8097 1.92
98a -6.7354 117a 1.0387 1.27
98a -6.7354 118a 1.2681 1.8

181 singlet∆E (eV): 7.70Osc. strength : 3.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5980 106a -0.1481 1.35
94a -7.4564 111a 0.6843 1.17
94a -7.4564 112a 0.7145 1.34
94a -7.4564 113a 0.7668 2.56
94a -7.4564 114a 0.8660 3.48
94a -7.4564 115a 0.9245 5.38
94a -7.4564 117a 1.0387 13.34
95a -7.2528 115a 0.9245 2.24
95a -7.2528 116a 0.9873 2.24
95a -7.2528 117a 1.0387 5.73

182 singlet∆E (eV): 7.72Osc. strength : 2.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 106a -0.1481 1.52
89a -8.5980 106a -0.1481 1.22
94a -7.4564 114a 0.8660 1.65
96a -6.9015 119a 1.2896 2.91
96a -6.9015 120a 1.3561 1.22
96a -6.9015 121a 1.5354 2.76
97a -6.7479 121a 1.5354 14.46
97a -6.7479 122a 1.6617 3.19
97a -6.7479 124a 1.8832 3.29
98a -6.7354 117a 1.0387 2.65

183 singlet∆E (eV): 7.72Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.8315 107a 0.0980 10.41
93a -7.8315 108a 0.2918 20.69
93a -7.8315 109a 0.3496 2.25
93a -7.8315 110a 0.6194 15.71
93a -7.8315 111a 0.6843 20.28
93a -7.8315 112a 0.7145 2
93a -7.8315 113a 0.7668 3.43
93a -7.8315 114a 0.8660 12.96
93a -7.8315 120a 1.3561 2.16

184 singlet∆E (eV): 7.75Osc. strength : 8.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4564 113a 0.7668 2.34
94a -7.4564 114a 0.8660 1
94a -7.4564 117a 1.0387 2.19
96a -6.9015 118a 1.2681 3.61
96a -6.9015 121a 1.5354 34.41
97a -6.7479 122a 1.6617 1.54
97a -6.7479 124a 1.8832 1.15
98a -6.7354 117a 1.0387 1.12
98a -6.7354 122a 1.6617 3.63
98a -6.7354 124a 1.8832 6.11

185 singlet∆E (eV): 7.75Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.8315 107a 0.0980 8.12
93a -7.8315 108a 0.2918 16.7
93a -7.8315 109a 0.3496 9.68
93a -7.8315 110a 0.6194 17.67
93a -7.8315 111a 0.6843 4.62
93a -7.8315 112a 0.7145 15.04
93a -7.8315 113a 0.7668 2.72
93a -7.8315 114a 0.8660 4.6
93a -7.8315 115a 0.9245 1.84
93a -7.8315 116a 0.9873 1.76

186 singlet∆E (eV): 7.76Osc. strength : 2.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.8315 108a 0.2918 1.02
94a -7.4564 111a 0.6843 1.35
94a -7.4564 114a 0.8660 16.55
94a -7.4564 115a 0.9245 2.92
94a -7.4564 117a 1.0387 5.48
95a -7.2528 115a 0.9245 1.14
95a -7.2528 116a 0.9873 1.04
95a -7.2528 120a 1.3561 1.72
96a -6.9015 118a 1.2681 1.47
96a -6.9015 121a 1.5354 3.12

187 singlet∆E (eV): 7.77Osc. strength : 1.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.8315 110a 0.6194 1.77
93a -7.8315 112a 0.7145 1.23
94a -7.4564 109a 0.3496 1.27
94a -7.4564 111a 0.6843 1.68
94a -7.4564 113a 0.7668 1.52
94a -7.4564 114a 0.8660 14.93
94a -7.4564 117a 1.0387 19.8
94a -7.4564 118a 1.2681 1.06
96a -6.9015 118a 1.2681 2.14
96a -6.9015 119a 1.2896 1.91

188 singlet∆E (eV): 7.78Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4564 112a 0.7145 1.12
94a -7.4564 114a 0.8660 2.01
94a -7.4564 117a 1.0387 1.14
96a -6.9015 119a 1.2896 1.22
98a -6.7354 121a 1.5354 1.77
99a -6.6200 122a 1.6617 1.28
99a -6.6200 123a 1.8097 3.76
100a -6.2256 126a 2.1221 7.76
100a -6.2256 127a 2.1602 15.67
100a -6.2256 128a 2.2073 2.74

189 singlet∆E (eV): 7.79Osc. strength : 5.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3975 107a 0.0980 1.4
92a -8.3933 107a 0.0980 2.17
97a -6.7479 116a 0.9873 2.82
97a -6.7479 120a 1.3561 9.22
97a -6.7479 123a 1.8097 16.46
97a -6.7479 124a 1.8832 18.03
97a -6.7479 129a 2.2806 1.33
97a -6.7479 130a 2.3496 2.18
98a -6.7354 116a 0.9873 1.03
98a -6.7354 120a 1.3561 4.04

190 singlet∆E (eV): 7.80Osc. strength : 6.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4564 115a 0.9245 1.17
94a -7.4564 116a 0.9873 1.22
95a -7.2528 117a 1.0387 1.24
95a -7.2528 118a 1.2681 1.66
96a -6.9015 121a 1.5354 2.37
96a -6.9015 122a 1.6617 1.23
98a -6.7354 122a 1.6617 1.25
98a -6.7354 123a 1.8097 1.44
99a -6.6200 122a 1.6617 1.09
99a -6.6200 123a 1.8097 26.26

191 singlet∆E (eV): 7.81Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3975 107a 0.0980 1.19
92a -8.3933 107a 0.0980 1.06
95a -7.2528 117a 1.0387 2.24
96a -6.9015 119a 1.2896 1.93
96a -6.9015 121a 1.5354 3.7
96a -6.9015 122a 1.6617 7.75
97a -6.7479 118a 1.2681 3.53
97a -6.7479 121a 1.5354 8.34
97a -6.7479 122a 1.6617 12.35
97a -6.7479 123a 1.8097 2.55

192 singlet∆E (eV): 7.83Osc. strength : 1.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3975 107a 0.0980 1.08
92a -8.3933 107a 0.0980 1.91
94a -7.4564 111a 0.6843 2.58
94a -7.4564 112a 0.7145 2.65
94a -7.4564 114a 0.8660 1.73
94a -7.4564 115a 0.9245 2.49
94a -7.4564 116a 0.9873 6.48
94a -7.4564 117a 1.0387 1.67
95a -7.2528 115a 0.9245 3.95
95a -7.2528 116a 0.9873 15.04

193 singlet∆E (eV): 7.83Osc. strength : 3.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4564 117a 1.0387 1.48
97a -6.7479 118a 1.2681 2.74
97a -6.7479 120a 1.3561 3.07
97a -6.7479 121a 1.5354 6.83
97a -6.7479 122a 1.6617 1.76
97a -6.7479 128a 2.2073 2.14
98a -6.7354 121a 1.5354 13.36
98a -6.7354 122a 1.6617 28.33
98a -6.7354 123a 1.8097 1.11
99a -6.6200 123a 1.8097 8.1

194 singlet∆E (eV): 7.85Osc. strength : 5.22E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3975 107a 0.0980 20.96
92a -8.3933 107a 0.0980 37.3
92a -8.3933 108a 0.2918 1.49
93a -7.8315 114a 0.8660 1.71
94a -7.4564 115a 0.9245 1.18
97a -6.7479 123a 1.8097 1
97a -6.7479 124a 1.8832 2.92
98a -6.7354 121a 1.5354 3.54
98a -6.7354 123a 1.8097 2.37
99a -6.6200 124a 1.8832 2.14

195 singlet∆E (eV): 7.85Osc. strength : 1.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3975 107a 0.0980 7.6
92a -8.3933 107a 0.0980 7.29
93a -7.8315 108a 0.2918 1.61
93a -7.8315 109a 0.3496 2.08
93a -7.8315 112a 0.7145 2.69
93a -7.8315 114a 0.8660 4.41
93a -7.8315 115a 0.9245 1.59
94a -7.4564 115a 0.9245 4.59
94a -7.4564 116a 0.9873 3.34
95a -7.2528 116a 0.9873 4.37

196 singlet∆E (eV): 7.86Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.8315 106a -0.1481 1.4
93a -7.8315 108a 0.2918 6.32
93a -7.8315 109a 0.3496 7.01
93a -7.8315 111a 0.6843 1.09
93a -7.8315 112a 0.7145 12.79
93a -7.8315 113a 0.7668 3.24
93a -7.8315 114a 0.8660 19.13
93a -7.8315 115a 0.9245 6.72
93a -7.8315 122a 1.6617 1.95
93a -7.8315 123a 1.8097 1.21

197 singlet∆E (eV): 7.87Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4694 107a 0.0980 1.52
94a -7.4564 115a 0.9245 8.71
94a -7.4564 116a 0.9873 3.67
95a -7.2528 116a 0.9873 1.03
96a -6.9015 122a 1.6617 1.26
97a -6.7479 120a 1.3561 1.09
97a -6.7479 122a 1.6617 4.61
97a -6.7479 124a 1.8832 5.84
98a -6.7354 120a 1.3561 3.58
98a -6.7354 122a 1.6617 2.21

198 singlet∆E (eV): 7.87Osc. strength : 2.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.8315 114a 0.8660 1.19
94a -7.4564 115a 0.9245 2.59
94a -7.4564 116a 0.9873 1.37
95a -7.2528 116a 0.9873 1.81
95a -7.2528 119a 1.2896 1.49
96a -6.9015 120a 1.3561 1.44
96a -6.9015 121a 1.5354 3.27
96a -6.9015 122a 1.6617 10.11
97a -6.7479 119a 1.2896 1.33
97a -6.7479 121a 1.5354 4.88

199 singlet∆E (eV): 7.89Osc. strength : 2.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4564 113a 0.7668 8.69
94a -7.4564 116a 0.9873 3.23
94a -7.4564 117a 1.0387 1.88
94a -7.4564 121a 1.5354 1.08
95a -7.2528 114a 0.8660 1.02
95a -7.2528 115a 0.9245 1.3
95a -7.2528 118a 1.2681 26.68
95a -7.2528 119a 1.2896 8.35
96a -6.9015 121a 1.5354 1.39
96a -6.9015 122a 1.6617 6.18

200 singlet∆E (eV): 7.90Osc. strength : 2.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6322 106a -0.1481 2.29
89a -8.5980 106a -0.1481 1.15
91a -8.3975 107a 0.0980 5.54
91a -8.3975 108a 0.2918 9.35
92a -8.3933 107a 0.0980 4.08
92a -8.3933 108a 0.2918 8.03
94a -7.4564 113a 0.7668 1.52
94a -7.4564 115a 0.9245 13.19
94a -7.4564 116a 0.9873 10.16
95a -7.2528 115a 0.9245 5.48

Final results

Total Energy -1965.25887785 Eh
Final Single Point Energy -1965.17900256
CPCM Dielectric -0.08190402 Eh
Nuclear Repulsion 2668.05065909 Eh

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