GENERAL INFO

Title: /Principal_dataset/3d 3d-f-cation_methanol__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328838
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H16N6O3S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
S1 C22 1.647674
S2 C20 1.648677
O3 H42 0.965770
O3 C11 1.353948
N4 C23 1.440611
N4 H41 1.027975
N4 H27 1.024577
N4 H28 1.064666
N5 H29 1.071722
N5 H40 1.028268
N5 H30 1.025171
N5 C17 1.436979
O6 C26 1.231490
O7 C16 1.231565
C8 C15 1.509258
C8 H31 1.092576
C8 C25 1.505769
C8 C12 1.517899
C9 C10 1.385562
C9 C11 1.388522
C9 H32 1.085342
C10 H33 1.083792
C10 C12 1.388428
C11 C13 1.390672
C12 C14 1.394161
C13 H34 1.084090
C13 C14 1.382928
C14 H35 1.085825
C15 C16 1.446802
C15 C17 1.348383
C16 N18 1.369561
C17 N19 1.352960
N18 H39 1.014858
N18 C20 1.358954
N19 H38 1.015476
N19 C20 1.360875
N21 C23 1.350331
N21 H37 1.015354
N21 C22 1.362432
C22 N24 1.358870
C23 C25 1.349820
N24 H36 1.015266
N24 C26 1.370728
C25 C26 1.444183

Solvation input

CPCM Dielectric -0.38067232Eh

Parameters:
Epsilon 32.6130
Refrac 1.3288
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1930.23741902 Eh
Nuclear Repulsion 2725.92735055 Eh
Electronic Energy -4656.16476957 Eh
One Electron Energy -8011.75930631 Eh
Two Electron Energy 3355.59453674 Eh
Potential Energy -3853.07085737 Eh
Kinetic Energy 1922.83343835 Eh
Virial Ratio 2.00385056

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 4.22393 -3.39696 0.82697
y -1.33990 -0.68813 -2.02803
z 12.03164 -11.27925 0.75239
μ [Debye] 5.88627

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 -70.935924 0.00 0 0.0000
1 singlet -70.801978 3.64 29397 340.169 1.27E-02 -3.18E-01 1.35E-01 -1.52E-01 3.78E-01
2 singlet -70.799273 3.72 29991 333.435 1.73E-03 -9.68E-02 5.28E-02 -8.32E-02 1.38E-01
3 singlet -70.798897 3.73 30074 332.518 1.94E-04 -4.11E-02 1.10E-02 -1.77E-02 4.61E-02
4 singlet -70.792758 3.90 31421 318.261 5.18E-03 1.60E-01 -1.64E-01 3.83E-02 2.32E-01
5 singlet -70.787865 4.03 32495 307.743 2.76E-01 1.32 -8.10E-01 -6.17E-01 1.67
6 singlet -70.782658 4.17 33638 297.287 1.42E-02 -1.91E-01 1.03E-01 -3.02E-01 3.73E-01
7 singlet -70.781832 4.19 33819 295.693 1.21E-03 8.71E-02 -3.29E-03 6.48E-02 1.08E-01
8 singlet -70.780980 4.22 34006 294.067 3.23E-04 3.24E-02 6.15E-03 -4.51E-02 5.59E-02
9 singlet -70.774781 4.38 35367 282.755 5.34E-03 2.06E-02 -1.73E-02 2.21E-01 2.23E-01
10 singlet -70.774251 4.40 35483 281.829 3.17E-02 4.63E-01 1.67E-02 2.82E-01 5.43E-01
11 singlet -70.770836 4.49 36232 275.999 1.28E-01 -1.05 6.38E-02 2.48E-01 1.08
12 singlet -70.770119 4.51 36390 274.805 9.07E-04 4.53E-02 -1.65E-02 -7.66E-02 9.06E-02
13 singlet -70.769509 4.53 36524 273.797 5.55E-02 5.89E-01 -1.10E-01 3.75E-01 7.07E-01
14 singlet -70.767892 4.57 36878 271.164 6.93E-05 -1.84E-03 -2.01E-02 1.44E-02 2.48E-02
15 singlet -70.765928 4.63 37310 268.030 1.60E-03 -6.76E-02 2.31E-02 9.53E-02 1.19E-01
16 singlet -70.759640 4.80 38690 258.470 4.80E-01 -1.85 3.19E-01 7.45E-01 2.02
17 singlet -70.756412 4.88 39398 253.822 5.62E-03 2.11E-01 4.63E-02 -1.61E-03 2.16E-01
18 singlet -70.752478 4.99 40262 248.378 1.30E-01 5.73E-01 -1.92E-01 8.38E-01 1.03
19 singlet -70.750599 5.04 40674 245.861 2.18E-03 -4.54E-02 -2.41E-02 1.22E-01 1.32E-01
20 singlet -70.748937 5.09 41039 243.675 1.37E-01 -5.07E-01 8.04E-02 9.13E-01 1.04
21 singlet -70.747926 5.12 41260 242.365 1.00E-01 -1.96E-01 5.24E-02 -8.70E-01 8.94E-01
22 singlet -70.747484 5.13 41358 241.796 2.57E-01 8.17E-03 5.43E-02 -1.42 1.43
23 singlet -70.745544 5.18 41783 239.332 3.06E-01 -1.46 5.19E-01 -5.85E-02 1.55
24 singlet -70.738770 5.36 43270 231.109 3.55E-03 -3.81E-02 4.23E-03 1.59E-01 1.64E-01
25 singlet -70.734172 5.49 44279 225.842 1.08E-02 2.13E-01 1.85E-01 -1.92E-02 2.83E-01
26 singlet -70.733676 5.50 44388 225.288 8.21E-03 1.91E-01 -1.30E-01 -8.55E-02 2.46E-01
27 singlet -70.731281 5.57 44914 222.651 3.58E-04 -2.28E-02 -7.62E-03 4.52E-02 5.12E-02
28 singlet -70.730351 5.59 45118 221.645 4.78E-03 1.18E-02 4.48E-02 1.81E-01 1.86E-01
29 singlet -70.730244 5.60 45141 221.529 9.11E-03 4.61E-02 1.07E-01 2.29E-01 2.57E-01
30 singlet -70.729256 5.62 45358 220.470 2.22E-02 -1.17E-01 -1.69E-01 -3.44E-01 4.01E-01
31 singlet -70.725066 5.74 46278 216.089 3.98E-02 -2.39E-01 -1.40E-01 -4.54E-01 5.32E-01
32 singlet -70.723468 5.78 46629 214.463 2.03E-02 -1.67E-02 1.66E-02 3.78E-01 3.79E-01
33 singlet -70.722465 5.81 46849 213.455 5.03E-03 1.10E-03 -1.81E-01 -4.89E-02 1.88E-01
34 singlet -70.720159 5.87 47355 211.175 1.31E-02 -2.88E-01 2.13E-02 8.61E-02 3.02E-01
35 singlet -70.718593 5.91 47698 209.653 2.25E-02 -1.43E-01 -2.90E-01 -2.25E-01 3.94E-01
36 singlet -70.718331 5.92 47756 209.401 5.15E-02 -2.94E-01 -5.02E-01 1.27E-01 5.96E-01
37 singlet -70.718111 5.93 47804 209.189 3.29E-02 -9.40E-03 -4.69E-01 -8.14E-02 4.76E-01
38 singlet -70.717196 5.95 48005 208.314 3.14E-02 1.69E-01 -1.45E-01 4.07E-01 4.64E-01
39 singlet -70.715244 6.00 48433 206.471 2.83E-02 -9.61E-02 -1.74E-01 -3.90E-01 4.38E-01
40 singlet -70.714966 6.01 48494 206.212 2.27E-03 2.15E-02 1.21E-01 1.20E-02 1.24E-01
41 singlet -70.713448 6.05 48828 204.805 4.76E-03 4.67E-02 1.58E-01 7.04E-02 1.79E-01
42 singlet -70.712942 6.07 48939 204.340 8.61E-04 2.95E-02 -6.33E-02 3.01E-02 7.61E-02
43 singlet -70.712078 6.09 49128 203.551 3.43E-03 -5.31E-02 -1.02E-01 -9.81E-02 1.51E-01
44 singlet -70.711530 6.11 49249 203.054 5.87E-03 -6.78E-02 -1.78E-01 -5.13E-02 1.98E-01
45 singlet -70.711397 6.11 49278 202.934 2.41E-02 -3.19E-01 2.42E-01 3.28E-02 4.01E-01
46 singlet -70.709466 6.16 49702 201.203 5.80E-02 -3.82E-01 3.85E-01 2.99E-01 6.20E-01
47 singlet -70.706307 6.25 50395 198.435 2.25E-02 -9.39E-02 3.24E-01 1.82E-01 3.83E-01
48 singlet -70.705625 6.27 50545 197.847 4.94E-02 7.96E-02 -3.26E-01 -4.56E-01 5.67E-01
49 singlet -70.704552 6.30 50780 196.930 1.68E-01 3.75E-01 -9.71E-01 -1.04E-01 1.04
50 singlet -70.704390 6.30 50816 196.792 3.44E-02 -9.95E-02 -4.47E-01 -1.13E-01 4.72E-01
51 singlet -70.703377 6.33 51038 195.935 3.07E-03 1.36E-02 -7.64E-02 -1.17E-01 1.40E-01
52 singlet -70.702448 6.35 51242 195.155 1.30E-03 -3.57E-02 4.94E-02 6.82E-02 9.15E-02
53 singlet -70.700763 6.40 51612 193.757 8.30E-03 2.10E-01 -8.75E-02 -3.46E-02 2.30E-01
54 singlet -70.700274 6.41 51719 193.355 9.84E-02 -2.58E-01 6.16E-01 4.24E-01 7.91E-01
55 singlet -70.699468 6.43 51896 192.696 5.40E-03 1.45E-01 1.85E-02 -1.12E-01 1.85E-01
56 singlet -70.699281 6.44 51937 192.543 6.04E-03 1.93E-01 3.11E-02 6.10E-03 1.95E-01
57 singlet -70.698267 6.47 52159 191.722 9.64E-03 1.32E-02 2.14E-01 1.20E-01 2.46E-01
58 singlet -70.697874 6.48 52246 191.405 7.15E-02 1.47E-01 -6.02E-01 -2.55E-01 6.71E-01
59 singlet -70.697068 6.50 52423 190.760 2.03E-02 -5.61E-02 3.27E-01 1.32E-01 3.57E-01
60 singlet -70.696845 6.51 52471 190.582 9.01E-03 -9.04E-02 -2.17E-01 -3.40E-02 2.37E-01
61 singlet -70.696424 6.52 52564 190.247 2.16E-01 1.26E-01 -1.08 -3.96E-01 1.16
62 singlet -70.696078 6.53 52640 189.972 6.00E-03 1.78E-01 1.11E-02 7.38E-02 1.93E-01
63 singlet -70.695704 6.54 52722 189.677 1.61E-02 -2.12E-01 1.95E-01 -1.33E-01 3.17E-01
64 singlet -70.694879 6.56 52903 189.027 1.80E-02 -2.23E-01 2.24E-01 -1.09E-01 3.35E-01
65 singlet -70.693433 6.60 53220 187.900 3.00E-02 2.99E-01 -5.79E-02 -3.05E-01 4.31E-01
66 singlet -70.692441 6.63 53438 187.134 2.83E-01 1.31 1.27E-01 -4.61E-02 1.32
67 singlet -70.691918 6.64 53553 186.733 9.40E-02 -5.65E-01 4.88E-01 1.37E-01 7.60E-01
68 singlet -70.691399 6.65 53667 186.337 2.17E-02 -1.56E-01 2.49E-01 2.16E-01 3.65E-01
69 singlet -70.691244 6.66 53701 186.219 2.11E-02 2.88E-02 2.75E-01 2.29E-01 3.59E-01
70 singlet -70.689462 6.71 54092 184.873 6.35E-03 -6.70E-02 1.84E-01 8.34E-03 1.96E-01
71 singlet -70.689399 6.71 54106 184.825 4.72E-02 -4.65E-01 -2.42E-01 -1.10E-01 5.36E-01
72 singlet -70.689257 6.71 54137 184.719 2.59E-03 -7.38E-02 -4.03E-02 9.34E-02 1.25E-01
73 singlet -70.688379 6.74 54330 184.064 2.62E-03 3.92E-02 -1.08E-01 -5.02E-02 1.26E-01
74 singlet -70.687913 6.75 54432 183.718 3.29E-02 2.79E-01 2.03E-02 3.47E-01 4.46E-01
75 singlet -70.686967 6.77 54640 183.019 8.58E-03 -9.29E-03 4.59E-02 -2.22E-01 2.27E-01
76 singlet -70.686588 6.78 54723 182.742 5.03E-03 8.30E-02 -1.28E-01 8.29E-02 1.73E-01
77 singlet -70.686261 6.79 54794 182.502 6.80E-03 4.33E-02 1.03E-01 1.68E-01 2.02E-01
78 singlet -70.685556 6.81 54949 181.988 1.56E-02 3.01E-01 2.44E-02 -4.17E-02 3.05E-01
79 singlet -70.685453 6.82 54972 181.914 5.65E-03 9.48E-02 -3.06E-02 -1.54E-01 1.83E-01
80 singlet -70.684608 6.84 55157 181.302 4.57E-03 3.16E-02 -1.40E-01 -8.06E-02 1.65E-01
81 singlet -70.681436 6.92 55853 179.042 4.83E-02 1.52E-01 3.19E-01 3.99E-01 5.34E-01
82 singlet -70.680958 6.94 55958 178.707 2.43E-01 5.09E-01 3.98E-01 1.00 1.19
83 singlet -70.680493 6.95 56060 178.381 6.11E-02 -2.61E-01 -1.81E-01 -5.08E-01 5.99E-01
84 singlet -70.680102 6.96 56146 178.108 3.96E-03 9.92E-02 2.31E-02 1.13E-01 1.52E-01
85 singlet -70.679712 6.97 56232 177.838 2.21E-01 -4.44E-01 -4.45E-01 -9.47E-01 1.13
86 singlet -70.679080 6.99 56370 177.400 3.04E-02 -2.93E-01 -6.42E-02 2.95E-01 4.21E-01
87 singlet -70.678887 6.99 56413 177.266 2.78E-02 -2.35E-01 -4.17E-03 -3.26E-01 4.02E-01
88 singlet -70.678349 7.01 56531 176.896 5.41E-03 1.62E-01 -5.00E-02 5.10E-02 1.77E-01
89 singlet -70.678156 7.01 56573 176.764 4.51E-02 -5.81E-03 -4.13E-02 -5.10E-01 5.12E-01
90 singlet -70.677692 7.03 56675 176.446 4.16E-02 -1.46E-02 -2.10E-01 -4.44E-01 4.92E-01
91 singlet -70.677401 7.03 56739 176.248 1.24E-01 5.56E-02 -5.58E-02 8.47E-01 8.51E-01
92 singlet -70.676952 7.05 56838 175.942 4.56E-03 1.38E-01 6.45E-02 5.60E-02 1.62E-01
93 singlet -70.676745 7.05 56883 175.802 2.85E-02 -1.27E-01 1.35E-01 3.61E-01 4.06E-01
94 singlet -70.676323 7.06 56975 175.516 1.79E-02 -1.34E-01 -1.43E-01 -2.54E-01 3.21E-01
95 singlet -70.676118 7.07 57021 175.377 1.96E-02 -2.63E-03 -4.90E-02 -3.33E-01 3.36E-01
96 singlet -70.675563 7.08 57142 175.003 4.92E-02 -2.20E-01 -2.22E-01 -4.30E-01 5.32E-01
97 singlet -70.675327 7.09 57194 174.845 1.66E-02 5.51E-03 -2.96E-01 -8.86E-02 3.09E-01
98 singlet -70.674963 7.10 57274 174.601 2.04E-03 3.53E-02 9.82E-02 -2.87E-02 1.08E-01
99 singlet -70.674422 7.12 57393 174.240 1.56E-01 -1.93E-01 -2.98E-01 -8.77E-01 9.47E-01
100 singlet -70.673617 7.14 57570 173.705 3.97E-05 8.63E-03 -9.05E-03 -8.42E-03 1.51E-02
101 singlet -70.672712 7.16 57768 173.108 4.97E-03 -2.28E-02 -3.64E-03 -1.66E-01 1.68E-01
102 singlet -70.672394 7.17 57838 172.899 2.68E-03 -5.71E-02 -2.07E-03 1.09E-01 1.23E-01
103 singlet -70.672081 7.18 57907 172.694 6.93E-02 2.74E-01 1.33E-01 5.49E-01 6.27E-01
104 singlet -70.671863 7.19 57954 172.551 2.43E-02 1.30E-01 -6.96E-02 3.40E-01 3.71E-01
105 singlet -70.671068 7.21 58129 172.033 6.96E-03 1.12E-01 -9.89E-02 1.30E-01 1.98E-01
106 singlet -70.670715 7.22 58206 171.804 1.58E-02 -2.80E-01 2.18E-02 -1.00E-01 2.99E-01
107 singlet -70.670318 7.23 58293 171.548 1.42E-03 -8.72E-03 8.87E-02 -9.99E-03 8.97E-02
108 singlet -70.669407 7.25 58493 170.961 5.26E-02 4.60E-01 -1.27E-01 -2.61E-01 5.44E-01
109 singlet -70.668706 7.27 58647 170.513 3.87E-03 9.40E-02 -1.13E-01 -1.02E-02 1.47E-01
110 singlet -70.668478 7.28 58697 170.367 1.20E-02 -1.68E-01 -1.96E-01 -3.22E-02 2.60E-01
111 singlet -70.667910 7.29 58822 170.006 1.37E-02 5.25E-02 1.33E-01 2.37E-01 2.77E-01
112 singlet -70.667407 7.31 58932 169.688 2.40E-02 1.09E-01 3.43E-01 -6.61E-02 3.66E-01
113 singlet -70.666915 7.32 59040 169.377 1.07E-02 -2.06E-02 -2.44E-01 8.29E-03 2.45E-01
114 singlet -70.666548 7.33 59121 169.147 1.45E-02 -2.12E-01 7.10E-02 -1.74E-01 2.84E-01
115 singlet -70.666197 7.34 59198 168.926 5.26E-03 1.18E-01 6.69E-02 -1.03E-01 1.71E-01
116 singlet -70.666057 7.34 59229 168.839 1.12E-04 -1.04E-02 -1.77E-02 -1.41E-02 2.50E-02
117 singlet -70.665847 7.35 59275 168.707 1.35E-02 -1.28E-01 -5.45E-02 -2.36E-01 2.74E-01
118 singlet -70.665304 7.36 59394 168.369 1.04E-03 1.60E-02 -6.16E-02 4.16E-02 7.60E-02
119 singlet -70.663404 7.42 59811 167.195 1.80E-03 -8.74E-02 4.78E-02 1.00E-05 9.96E-02
120 singlet -70.663217 7.42 59852 167.081 7.60E-03 1.97E-02 -2.02E-01 2.28E-02 2.04E-01
121 singlet -70.662723 7.43 59960 166.778 9.94E-03 5.74E-03 -1.93E-01 -1.30E-01 2.33E-01
122 singlet -70.662176 7.45 60080 166.446 3.87E-02 -2.97E-01 -2.76E-01 -2.17E-01 4.60E-01
123 singlet -70.661625 7.46 60201 166.111 8.55E-03 -2.08E-01 5.48E-02 1.77E-02 2.16E-01
124 singlet -70.661086 7.48 60320 165.785 4.89E-03 -6.09E-02 -1.22E-01 8.89E-02 1.63E-01
125 singlet -70.660902 7.48 60360 165.674 3.95E-02 1.44E-01 -4.39E-01 -3.92E-02 4.64E-01
126 singlet -70.660435 7.50 60463 165.393 3.47E-03 8.79E-02 1.05E-01 6.27E-03 1.37E-01
127 singlet -70.659520 7.52 60663 164.846 2.31E-03 3.37E-03 9.86E-02 -5.30E-02 1.12E-01
128 singlet -70.659358 7.53 60699 164.749 1.92E-02 1.62E-01 1.49E-01 -2.35E-01 3.22E-01
129 singlet -70.658951 7.54 60788 164.507 1.00E-02 7.45E-02 -1.47E-01 1.64E-01 2.33E-01
130 singlet -70.658819 7.54 60817 164.429 1.90E-02 1.22E-01 2.49E-01 -1.60E-01 3.21E-01
131 singlet -70.658620 7.55 60861 164.311 1.78E-03 3.85E-02 -1.68E-02 -8.87E-02 9.82E-02
132 singlet -70.657994 7.56 60998 163.941 1.12E-02 -2.37E-01 4.20E-02 5.03E-02 2.46E-01
133 singlet -70.657951 7.56 61008 163.915 1.01E-02 -1.65E-01 7.28E-03 1.66E-01 2.34E-01
134 singlet -70.657713 7.57 61060 163.775 3.81E-03 6.42E-02 -1.14E-01 5.71E-02 1.43E-01
135 singlet -70.657541 7.58 61098 163.674 7.20E-03 -9.69E-02 -2.87E-02 -1.69E-01 1.97E-01
136 singlet -70.657183 7.58 61176 163.464 8.77E-03 1.63E-01 -1.39E-01 3.41E-02 2.17E-01
137 singlet -70.656843 7.59 61251 163.265 7.93E-03 -1.94E-01 6.24E-02 3.24E-02 2.06E-01
138 singlet -70.656552 7.60 61315 163.094 6.95E-03 8.92E-02 -7.15E-02 -1.55E-01 1.93E-01
139 singlet -70.656330 7.61 61364 162.965 1.54E-03 -8.10E-02 -3.52E-02 -2.11E-02 9.08E-02
140 singlet -70.656137 7.61 61406 162.852 1.46E-03 -4.49E-02 6.54E-02 -3.91E-02 8.85E-02
141 singlet -70.655948 7.62 61447 162.743 5.12E-03 9.45E-02 -1.24E-01 5.51E-02 1.65E-01
142 singlet -70.655706 7.63 61501 162.602 1.98E-03 -4.78E-02 1.74E-03 9.11E-02 1.02E-01
143 singlet -70.655394 7.63 61569 162.421 5.92E-03 1.37E-01 -1.89E-02 1.11E-01 1.78E-01
144 singlet -70.655190 7.64 61614 162.303 3.06E-03 -1.05E-01 4.86E-02 5.46E-02 1.28E-01
145 singlet -70.654547 7.66 61755 161.932 2.03E-03 -7.48E-02 -6.38E-02 -3.37E-02 1.04E-01
146 singlet -70.653961 7.67 61883 161.596 2.97E-03 2.69E-02 1.22E-01 2.37E-03 1.25E-01
147 singlet -70.653724 7.68 61935 161.460 3.13E-03 -1.40E-02 1.26E-01 2.14E-02 1.29E-01
148 singlet -70.653574 7.68 61968 161.374 2.79E-02 3.01E-01 -1.91E-01 -1.44E-01 3.85E-01
149 singlet -70.653005 7.70 62093 161.050 3.84E-02 -2.43E-01 -3.43E-01 1.63E-01 4.51E-01
150 singlet -70.652753 7.71 62148 160.907 5.13E-02 -3.11E-01 -3.57E-01 -2.17E-01 5.21E-01
151 singlet -70.651987 7.73 62317 160.472 5.95E-03 -7.17E-02 -1.61E-01 1.24E-02 1.77E-01
152 singlet -70.651741 7.73 62371 160.333 3.78E-02 -4.82E-02 2.73E-01 3.50E-01 4.47E-01
153 singlet -70.651469 7.74 62430 160.180 2.32E-02 -1.91E-01 2.60E-01 -1.33E-01 3.49E-01
154 singlet -70.650694 7.76 62600 159.745 3.38E-02 -4.20E-01 3.57E-02 -1.75E-02 4.22E-01
155 singlet -70.650226 7.77 62703 159.483 2.09E-03 1.92E-02 5.36E-02 -8.80E-02 1.04E-01
156 singlet -70.649946 7.78 62765 159.327 2.31E-02 1.61E-01 -2.11E-01 -2.25E-01 3.48E-01
157 singlet -70.649828 7.78 62791 159.261 2.04E-03 6.44E-02 4.24E-02 6.91E-02 1.03E-01
158 singlet -70.648682 7.82 63042 158.626 1.05E-02 2.18E-01 3.72E-02 7.66E-02 2.34E-01
159 singlet -70.648406 7.82 63103 158.474 1.49E-02 1.96E-01 -2.34E-02 -1.96E-01 2.78E-01
160 singlet -70.648111 7.83 63167 158.312 1.61E-02 2.41E-01 -4.54E-02 -1.54E-01 2.90E-01
161 singlet -70.647469 7.85 63308 157.959 3.40E-02 -2.51E-01 1.89E-01 2.79E-01 4.21E-01
162 singlet -70.647012 7.86 63408 157.709 1.05E-02 -1.47E-01 4.39E-02 1.75E-01 2.33E-01
163 singlet -70.646627 7.87 63493 157.499 3.35E-04 -6.38E-03 -3.83E-02 -1.50E-02 4.17E-02
164 singlet -70.646233 7.88 63579 157.285 6.59E-03 1.28E-01 4.18E-02 -1.25E-01 1.84E-01
165 singlet -70.645883 7.89 63656 157.095 5.53E-03 -1.80E-02 -5.41E-02 1.59E-01 1.69E-01
166 singlet -70.645151 7.91 63817 156.700 5.96E-02 -5.44E-01 -1.06E-01 -1.14E-02 5.54E-01
167 singlet -70.645007 7.92 63849 156.622 1.38E-02 1.41E-01 -1.19E-01 -1.92E-01 2.66E-01
168 singlet -70.644599 7.93 63938 156.403 6.44E-03 -1.70E-01 5.19E-02 -3.53E-02 1.82E-01
169 singlet -70.644407 7.93 63980 156.300 2.58E-03 -3.80E-04 8.19E-02 -8.10E-02 1.15E-01
170 singlet -70.644211 7.94 64023 156.195 1.29E-02 -2.53E-01 -2.22E-02 -4.11E-02 2.58E-01
171 singlet -70.644052 7.94 64058 156.110 2.74E-03 4.84E-02 -1.02E-01 -3.50E-02 1.18E-01
172 singlet -70.643372 7.96 64207 155.747 1.64E-02 1.92E-01 1.93E-01 -1.01E-01 2.90E-01
173 singlet -70.643264 7.96 64231 155.689 6.93E-03 -8.72E-02 -1.67E-01 9.60E-04 1.88E-01
174 singlet -70.642976 7.97 64294 155.536 5.10E-03 8.45E-02 -5.96E-02 1.24E-01 1.61E-01
175 singlet -70.642564 7.98 64385 155.318 6.85E-03 -9.52E-02 1.56E-01 3.76E-02 1.87E-01
176 singlet -70.642391 7.99 64423 155.226 4.03E-02 1.27E-01 -4.03E-01 -1.64E-01 4.54E-01
177 singlet -70.642136 7.99 64479 155.092 9.95E-03 2.03E-01 9.72E-02 -1.31E-02 2.25E-01
178 singlet -70.641770 8.00 64559 154.899 3.72E-02 3.27E-01 -2.75E-01 -8.48E-02 4.35E-01
179 singlet -70.641310 8.02 64660 154.657 1.66E-02 4.38E-02 2.58E-01 1.27E-01 2.91E-01
180 singlet -70.641025 8.02 64723 154.507 3.52E-02 -3.54E-01 -2.20E-01 -7.38E-02 4.23E-01
181 singlet -70.640855 8.03 64760 154.418 2.53E-02 -3.45E-01 8.80E-02 -4.03E-02 3.58E-01
182 singlet -70.640628 8.04 64810 154.300 5.69E-02 -3.14E-01 3.92E-01 1.90E-01 5.37E-01
183 singlet -70.640390 8.04 64862 154.175 3.87E-02 2.66E-01 -3.44E-01 7.94E-02 4.43E-01
184 singlet -70.640362 8.04 64868 154.161 2.77E-02 -2.42E-01 2.86E-01 1.01E-02 3.75E-01
185 singlet -70.639830 8.06 64985 153.884 1.84E-02 -2.34E-02 2.84E-01 1.08E-01 3.05E-01
186 singlet -70.639632 8.06 65028 153.781 2.84E-02 -1.41E-01 2.97E-01 1.88E-01 3.79E-01
187 singlet -70.639198 8.07 65123 153.556 1.36E-02 3.89E-02 -2.10E-01 -1.51E-01 2.62E-01
188 singlet -70.639044 8.08 65157 153.476 2.21E-02 -1.58E-01 2.56E-01 1.43E-01 3.34E-01
189 singlet -70.638580 8.09 65259 153.237 3.18E-03 -1.20E-01 2.59E-02 -2.86E-02 1.26E-01
190 singlet -70.638100 8.10 65364 152.990 2.03E-03 2.08E-03 6.85E-02 7.44E-02 1.01E-01
191 singlet -70.638075 8.10 65370 152.977 4.39E-03 1.81E-02 -1.41E-01 -4.17E-02 1.48E-01
192 singlet -70.637616 8.12 65471 152.742 2.55E-02 -1.39E-01 -1.27E-01 3.05E-01 3.58E-01
193 singlet -70.637173 8.13 65568 152.515 1.21E-02 -1.03E-01 1.85E-01 1.25E-01 2.47E-01
194 singlet -70.637126 8.13 65578 152.491 2.97E-02 -2.73E-01 2.20E-01 1.61E-01 3.86E-01
195 singlet -70.636924 8.14 65623 152.388 1.00E-02 1.82E-01 3.06E-02 1.26E-01 2.24E-01
196 singlet -70.636724 8.14 65666 152.286 4.02E-03 1.25E-01 -4.80E-02 4.58E-02 1.42E-01
197 singlet -70.636424 8.15 65732 152.134 1.10E-02 1.44E-01 1.37E-01 -1.24E-01 2.34E-01
198 singlet -70.636059 8.16 65812 151.949 3.95E-02 -1.66E-01 -4.01E-01 9.41E-02 4.44E-01
199 singlet -70.635560 8.17 65922 151.696 2.64E-02 -1.51E-01 2.62E-01 2.00E-01 3.63E-01
200 singlet -70.635414 8.18 65954 151.622 1.17E-02 5.43E-02 1.74E-01 1.57E-01 2.41E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.64Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2510 101a -2.3761 2.78
97a -7.2510 103a -1.7308 1.11
100a -6.7816 101a -2.3761 92.84

2 singlet∆E (eV): 3.72Osc. strength : 1.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2510 101a -2.3761 50.57
97a -7.2510 102a -2.0987 5.31
97a -7.2510 103a -1.7308 20.59
97a -7.2510 104a -1.6453 10.46
98a -7.2218 101a -2.3761 4.84
98a -7.2218 103a -1.7308 1.28
100a -6.7816 101a -2.3761 5.4

3 singlet∆E (eV): 3.73Osc. strength : 1.94E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2510 101a -2.3761 4.85
98a -7.2218 101a -2.3761 48.25
98a -7.2218 102a -2.0987 11.54
98a -7.2218 103a -1.7308 3.25
98a -7.2218 104a -1.6453 29.27

4 singlet∆E (eV): 3.90Osc. strength : 5.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7816 102a -2.0987 98.37

5 singlet∆E (eV): 4.03Osc. strength : 2.76E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4100 102a -2.0987 6.14
99a -7.1492 101a -2.3761 86.94
99a -7.1492 103a -1.7308 2.39

6 singlet∆E (eV): 4.17Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4100 101a -2.3761 28.99
96a -7.4100 103a -1.7308 4.26
99a -7.1492 102a -2.0987 59.37
99a -7.1492 104a -1.6453 2.03
100a -6.7816 103a -1.7308 1.01

7 singlet∆E (eV): 4.19Osc. strength : 1.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2510 101a -2.3761 15.94
97a -7.2510 102a -2.0987 24.22
97a -7.2510 103a -1.7308 45.29
97a -7.2510 104a -1.6453 7.43
98a -7.2218 102a -2.0987 1.15
98a -7.2218 103a -1.7308 2.32
100a -6.7816 103a -1.7308 1.36

8 singlet∆E (eV): 4.22Osc. strength : 3.23E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2510 104a -1.6453 1.39
98a -7.2218 101a -2.3761 9.71
98a -7.2218 102a -2.0987 31.27
98a -7.2218 103a -1.7308 16.92
98a -7.2218 104a -1.6453 37.11

9 singlet∆E (eV): 4.38Osc. strength : 5.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4100 101a -2.3761 49.98
99a -7.1492 102a -2.0987 33.21
100a -6.7816 103a -1.7308 11.92

10 singlet∆E (eV): 4.40Osc. strength : 3.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4100 101a -2.3761 9.39
96a -7.4100 102a -2.0987 2.07
99a -7.1492 102a -2.0987 1.69
100a -6.7816 103a -1.7308 82.38

11 singlet∆E (eV): 4.49Osc. strength : 1.28E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4100 102a -2.0987 71.39
99a -7.1492 101a -2.3761 7.25
99a -7.1492 103a -1.7308 4.76
100a -6.7816 103a -1.7308 1.19
100a -6.7816 104a -1.6453 9.2

12 singlet∆E (eV): 4.51Osc. strength : 9.07E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2510 101a -2.3761 2.05
97a -7.2510 102a -2.0987 1.82
98a -7.2218 101a -2.3761 32.85
98a -7.2218 102a -2.0987 52.75
98a -7.2218 103a -1.7308 1.91
98a -7.2218 104a -1.6453 7.12

13 singlet∆E (eV): 4.53Osc. strength : 5.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4100 102a -2.0987 7.77
100a -6.7816 104a -1.6453 88.28

14 singlet∆E (eV): 4.57Osc. strength : 6.93E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2510 101a -2.3761 21.97
97a -7.2510 102a -2.0987 65.22
97a -7.2510 103a -1.7308 6.68
97a -7.2510 104a -1.6453 1.58
98a -7.2218 101a -2.3761 1.09
98a -7.2218 102a -2.0987 1.75

15 singlet∆E (eV): 4.63Osc. strength : 1.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.7592 101a -2.3761 97.56

16 singlet∆E (eV): 4.80Osc. strength : 4.80E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.7592 102a -2.0987 2.83
96a -7.4100 102a -2.0987 8.06
99a -7.1492 103a -1.7308 80.24
99a -7.1492 104a -1.6453 3.23

17 singlet∆E (eV): 4.88Osc. strength : 5.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.7592 102a -2.0987 96.26
99a -7.1492 103a -1.7308 2.59

18 singlet∆E (eV): 4.99Osc. strength : 1.30E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4100 103a -1.7308 12.92
99a -7.1492 103a -1.7308 3.59
99a -7.1492 104a -1.6453 79.65

19 singlet∆E (eV): 5.04Osc. strength : 2.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2510 103a -1.7308 3.09
97a -7.2510 104a -1.6453 1.1
98a -7.2218 103a -1.7308 72.41
98a -7.2218 104a -1.6453 21.59

20 singlet∆E (eV): 5.09Osc. strength : 1.37E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.7592 106a -0.4817 5.37
95a -7.7592 107a -0.3829 7.59
96a -7.4100 103a -1.7308 7.06
100a -6.7816 105a -0.7228 69.81
100a -6.7816 107a -0.3829 1.33

21 singlet∆E (eV): 5.12Osc. strength : 1.00E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4100 101a -2.3761 1.28
96a -7.4100 103a -1.7308 16.54
97a -7.2510 103a -1.7308 15.23
97a -7.2510 104a -1.6453 56.72
98a -7.2218 104a -1.6453 2.31
99a -7.1492 104a -1.6453 2.2
100a -6.7816 105a -0.7228 1.22

22 singlet∆E (eV): 5.13Osc. strength : 2.57E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4100 101a -2.3761 3.4
96a -7.4100 103a -1.7308 52.33
97a -7.2510 103a -1.7308 3.83
97a -7.2510 104a -1.6453 18.92
99a -7.1492 104a -1.6453 6.09
100a -6.7816 105a -0.7228 4.49

23 singlet∆E (eV): 5.18Osc. strength : 3.06E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.6353 101a -2.3761 3.12
96a -7.4100 104a -1.6453 89.3
99a -7.1492 103a -1.7308 1.51

24 singlet∆E (eV): 5.36Osc. strength : 3.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.7592 103a -1.7308 95.75

25 singlet∆E (eV): 5.49Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.3972 102a -2.0987 1.96
93a -8.8386 102a -2.0987 1.62
94a -8.6353 101a -2.3761 80.71
95a -7.7592 104a -1.6453 2.28
96a -7.4100 104a -1.6453 3.05

26 singlet∆E (eV): 5.50Osc. strength : 8.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.6353 101a -2.3761 1.98
95a -7.7592 104a -1.6453 95.4

27 singlet∆E (eV): 5.57Osc. strength : 3.58E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.3972 101a -2.3761 29.97
92a -9.3972 102a -2.0987 43.08
92a -9.3972 103a -1.7308 7.87
92a -9.3972 104a -1.6453 6.23
93a -8.8386 101a -2.3761 3.92
94a -8.6353 101a -2.3761 2.1
94a -8.6353 102a -2.0987 2.07

28 singlet∆E (eV): 5.59Osc. strength : 4.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.0086 102a -2.0987 1.02
91a -9.4354 101a -2.3761 38.09
91a -9.4354 102a -2.0987 28.38
91a -9.4354 103a -1.7308 11.82
93a -8.8386 101a -2.3761 5.43
100a -6.7816 106a -0.4817 5.99
100a -6.7816 107a -0.3829 1.32

29 singlet∆E (eV): 5.60Osc. strength : 9.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4354 101a -2.3761 3.96
91a -9.4354 102a -2.0987 3.19
91a -9.4354 103a -1.7308 1.29
100a -6.7816 106a -0.4817 51.59
100a -6.7816 107a -0.3829 23.61
100a -6.7816 108a -0.1461 1.37
100a -6.7816 109a 0.0422 9.25
100a -6.7816 110a 0.1028 1.72

30 singlet∆E (eV): 5.62Osc. strength : 2.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4354 101a -2.3761 1.61
91a -9.4354 102a -2.0987 1.05
92a -9.3972 101a -2.3761 1.92
92a -9.3972 102a -2.0987 1.84
93a -8.8386 101a -2.3761 75.22
94a -8.6353 101a -2.3761 1.84
94a -8.6353 102a -2.0987 5.16
100a -6.7816 107a -0.3829 2.91

31 singlet∆E (eV): 5.74Osc. strength : 3.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.6353 102a -2.0987 12.86
95a -7.7592 105a -0.7228 7.73
96a -7.4100 105a -0.7228 1.88
99a -7.1492 105a -0.7228 19.61
100a -6.7816 105a -0.7228 4.28
100a -6.7816 106a -0.4817 18.16
100a -6.7816 107a -0.3829 27.25
100a -6.7816 108a -0.1461 1.47

32 singlet∆E (eV): 5.78Osc. strength : 2.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8386 101a -2.3761 1.29
94a -8.6353 102a -2.0987 37.8
99a -7.1492 105a -0.7228 48.36
99a -7.1492 106a -0.4817 1.29
99a -7.1492 107a -0.3829 1.45
100a -6.7816 107a -0.3829 1.28

33 singlet∆E (eV): 5.81Osc. strength : 5.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8386 101a -2.3761 5.45
94a -8.6353 102a -2.0987 32.87
95a -7.7592 105a -0.7228 4.32
99a -7.1492 105a -0.7228 20.9
99a -7.1492 106a -0.4817 2.12
100a -6.7816 106a -0.4817 8.65
100a -6.7816 107a -0.3829 12.39
100a -6.7816 108a -0.1461 1.08
100a -6.7816 109a 0.0422 2.64

34 singlet∆E (eV): 5.87Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4100 108a -0.1461 7.67
99a -7.1492 105a -0.7228 6.69
99a -7.1492 106a -0.4817 57.6
99a -7.1492 107a -0.3829 12.29
100a -6.7816 108a -0.1461 3.38
100a -6.7816 109a 0.0422 5.56

35 singlet∆E (eV): 5.91Osc. strength : 2.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2510 106a -0.4817 2.78
97a -7.2510 108a -0.1461 6.51
97a -7.2510 110a 0.1028 1.28
98a -7.2218 105a -0.7228 9.9
98a -7.2218 106a -0.4817 26.74
98a -7.2218 107a -0.3829 18.62
98a -7.2218 108a -0.1461 18.68
98a -7.2218 109a 0.0422 5.95
98a -7.2218 111a 0.3599 1.94

36 singlet∆E (eV): 5.92Osc. strength : 5.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8386 102a -2.0987 10.4
97a -7.2510 105a -0.7228 4.8
97a -7.2510 106a -0.4817 37.21
97a -7.2510 107a -0.3829 9.48
97a -7.2510 108a -0.1461 10.25
97a -7.2510 110a 0.1028 7.49
98a -7.2218 107a -0.3829 1.66
98a -7.2218 108a -0.1461 8.54
98a -7.2218 109a 0.0422 1.08
100a -6.7816 108a -0.1461 1.62

37 singlet∆E (eV): 5.93Osc. strength : 3.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8386 102a -2.0987 64.36
93a -8.8386 103a -1.7308 2.07
93a -8.8386 104a -1.6453 3.3
94a -8.6353 103a -1.7308 11.96
94a -8.6353 104a -1.6453 1.11
97a -7.2510 106a -0.4817 5.44
97a -7.2510 107a -0.3829 1.28
97a -7.2510 108a -0.1461 2
97a -7.2510 110a 0.1028 1.31

38 singlet∆E (eV): 5.95Osc. strength : 3.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4100 105a -0.7228 4.41
96a -7.4100 106a -0.4817 15.43
96a -7.4100 107a -0.3829 5.93
99a -7.1492 106a -0.4817 7.32
99a -7.1492 107a -0.3829 1.72
99a -7.1492 108a -0.1461 17.87
100a -6.7816 106a -0.4817 1.9
100a -6.7816 107a -0.3829 1.6
100a -6.7816 109a 0.0422 34.24
100a -6.7816 111a 0.3599 1.1

39 singlet∆E (eV): 6.00Osc. strength : 2.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.7592 105a -0.7228 3.16
96a -7.4100 106a -0.4817 5.09
96a -7.4100 107a -0.3829 1.47
97a -7.2510 105a -0.7228 1.22
99a -7.1492 108a -0.1461 6.66
100a -6.7816 106a -0.4817 1.74
100a -6.7816 107a -0.3829 5.72
100a -6.7816 108a -0.1461 48.22
100a -6.7816 109a 0.0422 12.84
100a -6.7816 111a 0.3599 1.4

40 singlet∆E (eV): 6.01Osc. strength : 2.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2218 105a -0.7228 88.12
98a -7.2218 106a -0.4817 5.53
98a -7.2218 107a -0.3829 1.06
98a -7.2218 108a -0.1461 2.46

41 singlet∆E (eV): 6.05Osc. strength : 4.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4100 105a -0.7228 2.27
97a -7.2510 105a -0.7228 88.21
97a -7.2510 106a -0.4817 2.9
100a -6.7816 109a 0.0422 1.17

42 singlet∆E (eV): 6.07Osc. strength : 8.61E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4100 105a -0.7228 47.91
97a -7.2510 105a -0.7228 4.35
99a -7.1492 107a -0.3829 13.93
100a -6.7816 107a -0.3829 2.04
100a -6.7816 108a -0.1461 10.13
100a -6.7816 109a 0.0422 10.36
100a -6.7816 111a 0.3599 2.39
100a -6.7816 113a 0.4878 1.21

43 singlet∆E (eV): 6.09Osc. strength : 3.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.3972 101a -2.3761 1.42
96a -7.4100 105a -0.7228 14.19
96a -7.4100 106a -0.4817 1.24
99a -7.1492 106a -0.4817 17.01
99a -7.1492 107a -0.3829 56.34
99a -7.1492 108a -0.1461 3.06

44 singlet∆E (eV): 6.11Osc. strength : 5.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.3972 101a -2.3761 1.39
95a -7.7592 105a -0.7228 1.83
96a -7.4100 105a -0.7228 22.75
96a -7.4100 106a -0.4817 11.42
96a -7.4100 107a -0.3829 3.37
99a -7.1492 106a -0.4817 3.31
99a -7.1492 108a -0.1461 13.34
100a -6.7816 108a -0.1461 22.66
100a -6.7816 109a 0.0422 6.12
100a -6.7816 111a 0.3599 3.47

45 singlet∆E (eV): 6.11Osc. strength : 2.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.3972 101a -2.3761 54.57
92a -9.3972 102a -2.0987 17.87
92a -9.3972 103a -1.7308 2.39
92a -9.3972 104a -1.6453 8.86
93a -8.8386 103a -1.7308 1.83
94a -8.6353 103a -1.7308 1.3
94a -8.6353 104a -1.6453 3.37
96a -7.4100 105a -0.7228 1.41
99a -7.1492 107a -0.3829 2.12
100a -6.7816 108a -0.1461 1.02

46 singlet∆E (eV): 6.16Osc. strength : 5.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4354 101a -2.3761 41.48
91a -9.4354 102a -2.0987 24.13
91a -9.4354 103a -1.7308 11.91
91a -9.4354 104a -1.6453 2.92
93a -8.8386 103a -1.7308 3.55
94a -8.6353 103a -1.7308 7.27
94a -8.6353 104a -1.6453 2.45

47 singlet∆E (eV): 6.25Osc. strength : 2.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4354 101a -2.3761 5.17
91a -9.4354 102a -2.0987 1.8
94a -8.6353 103a -1.7308 24.14
94a -8.6353 104a -1.6453 23.16
97a -7.2510 106a -0.4817 2.4
100a -6.7816 110a 0.1028 29.87
100a -6.7816 113a 0.4878 1.02

48 singlet∆E (eV): 6.27Osc. strength : 4.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4354 101a -2.3761 1.87
94a -8.6353 103a -1.7308 15.95
94a -8.6353 104a -1.6453 12.16
95a -7.7592 105a -0.7228 1.33
100a -6.7816 110a 0.1028 55.55
100a -6.7816 113a 0.4878 2.85

49 singlet∆E (eV): 6.30Osc. strength : 1.68E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.3972 101a -2.3761 3.9
93a -8.8386 102a -2.0987 3.63
93a -8.8386 103a -1.7308 6.96
93a -8.8386 104a -1.6453 2.41
94a -8.6353 102a -2.0987 1.05
94a -8.6353 103a -1.7308 25.84
94a -8.6353 104a -1.6453 26.52
98a -7.2218 106a -0.4817 14.27
98a -7.2218 107a -0.3829 5.85

50 singlet∆E (eV): 6.30Osc. strength : 3.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.3972 101a -2.3761 1.01
94a -8.6353 103a -1.7308 3.84
94a -8.6353 104a -1.6453 10.01
98a -7.2218 106a -0.4817 34.58
98a -7.2218 107a -0.3829 42.18
98a -7.2218 108a -0.1461 1.02

51 singlet∆E (eV): 6.33Osc. strength : 3.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8386 103a -1.7308 1.1
94a -8.6353 104a -1.6453 3.14
96a -7.4100 106a -0.4817 1.1
97a -7.2510 106a -0.4817 31.49
97a -7.2510 107a -0.3829 53.65
97a -7.2510 108a -0.1461 1.86
97a -7.2510 110a 0.1028 2.93

52 singlet∆E (eV): 6.35Osc. strength : 1.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4100 106a -0.4817 47.32
96a -7.4100 107a -0.3829 37.21
97a -7.2510 107a -0.3829 1.15
99a -7.1492 108a -0.1461 6.39

53 singlet∆E (eV): 6.40Osc. strength : 8.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4100 106a -0.4817 1.85
96a -7.4100 107a -0.3829 7.68
96a -7.4100 108a -0.1461 16.61
96a -7.4100 110a 0.1028 1.71
99a -7.1492 106a -0.4817 5.23
99a -7.1492 107a -0.3829 3.58
99a -7.1492 108a -0.1461 5.41
99a -7.1492 109a 0.0422 3.46
99a -7.1492 110a 0.1028 24.2
99a -7.1492 111a 0.3599 2.38

54 singlet∆E (eV): 6.41Osc. strength : 9.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4354 101a -2.3761 1.97
91a -9.4354 102a -2.0987 1.3
92a -9.3972 102a -2.0987 1.66
92a -9.3972 104a -1.6453 1.31
93a -8.8386 102a -2.0987 1.86
93a -8.8386 103a -1.7308 64.74
93a -8.8386 104a -1.6453 2.32
94a -8.6353 104a -1.6453 8.3
97a -7.2510 107a -0.3829 3.57
98a -7.2218 107a -0.3829 1.38

55 singlet∆E (eV): 6.43Osc. strength : 5.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8386 103a -1.7308 2.33
96a -7.4100 107a -0.3829 5.21
98a -7.2218 106a -0.4817 3.23
98a -7.2218 107a -0.3829 5.98
98a -7.2218 108a -0.1461 6.76
99a -7.1492 108a -0.1461 14.7
99a -7.1492 109a 0.0422 1.28
99a -7.1492 110a 0.1028 1.57
100a -6.7816 109a 0.0422 3.88
100a -6.7816 111a 0.3599 36.63

56 singlet∆E (eV): 6.44Osc. strength : 6.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8386 103a -1.7308 1.01
93a -8.8386 104a -1.6453 2.18
96a -7.4100 107a -0.3829 1.61
97a -7.2510 107a -0.3829 2.43
97a -7.2510 108a -0.1461 1.2
98a -7.2218 106a -0.4817 10.81
98a -7.2218 107a -0.3829 18.89
98a -7.2218 108a -0.1461 30.04
98a -7.2218 109a 0.0422 2.42
98a -7.2218 110a 0.1028 1.24

57 singlet∆E (eV): 6.47Osc. strength : 9.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.3972 102a -2.0987 1.61
92a -9.3972 104a -1.6453 1.74
93a -8.8386 104a -1.6453 6.09
95a -7.7592 106a -0.4817 1.75
95a -7.7592 107a -0.3829 1.27
96a -7.4100 106a -0.4817 6.94
96a -7.4100 107a -0.3829 19.45
96a -7.4100 108a -0.1461 3.06
96a -7.4100 110a 0.1028 3.18
97a -7.2510 106a -0.4817 1.17

58 singlet∆E (eV): 6.48Osc. strength : 7.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.3972 101a -2.3761 1.09
92a -9.3972 102a -2.0987 17.47
92a -9.3972 103a -1.7308 10.92
92a -9.3972 104a -1.6453 23.72
93a -8.8386 104a -1.6453 16.59
96a -7.4100 106a -0.4817 1.45
96a -7.4100 107a -0.3829 5.37
97a -7.2510 107a -0.3829 1.65
97a -7.2510 108a -0.1461 1.21
98a -7.2218 108a -0.1461 1.42

59 singlet∆E (eV): 6.50Osc. strength : 2.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.3972 102a -2.0987 4.29
92a -9.3972 103a -1.7308 3.6
92a -9.3972 104a -1.6453 8.31
93a -8.8386 103a -1.7308 4.51
93a -8.8386 104a -1.6453 1.54
96a -7.4100 107a -0.3829 1.83
97a -7.2510 106a -0.4817 9.37
97a -7.2510 107a -0.3829 16.4
97a -7.2510 108a -0.1461 21.36
97a -7.2510 110a 0.1028 11.32

60 singlet∆E (eV): 6.51Osc. strength : 9.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.0086 103a -1.7308 1.04
91a -9.4354 102a -2.0987 32.72
91a -9.4354 103a -1.7308 52.04
91a -9.4354 104a -1.6453 7.59
93a -8.8386 104a -1.6453 1.33

61 singlet∆E (eV): 6.52Osc. strength : 2.16E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5172 101a -2.3761 1.1
91a -9.4354 103a -1.7308 1.63
92a -9.3972 102a -2.0987 3.91
92a -9.3972 103a -1.7308 4.73
92a -9.3972 104a -1.6453 10.25
93a -8.8386 102a -2.0987 2.73
93a -8.8386 104a -1.6453 48.29
94a -8.6353 101a -2.3761 1.11
95a -7.7592 106a -0.4817 1.19
95a -7.7592 107a -0.3829 1.21

62 singlet∆E (eV): 6.53Osc. strength : 6.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7816 109a 0.0422 2.91
100a -6.7816 110a 0.1028 1.26
100a -6.7816 111a 0.3599 5.87
100a -6.7816 112a 0.4411 40.37
100a -6.7816 113a 0.4878 28.53
100a -6.7816 114a 0.5825 4.43
100a -6.7816 115a 0.7142 3.45
100a -6.7816 121a 1.2504 1.13

63 singlet∆E (eV): 6.54Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8386 104a -1.6453 2.61
95a -7.7592 105a -0.7228 2.94
95a -7.7592 106a -0.4817 38.12
95a -7.7592 107a -0.3829 21.66
95a -7.7592 109a 0.0422 9.29
95a -7.7592 110a 0.1028 1.45
99a -7.1492 108a -0.1461 1.88
99a -7.1492 109a 0.0422 2.8
100a -6.7816 108a -0.1461 1.04
100a -6.7816 112a 0.4411 2.69

64 singlet∆E (eV): 6.56Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8386 104a -1.6453 1.1
96a -7.4100 107a -0.3829 1.03
96a -7.4100 108a -0.1461 4.75
96a -7.4100 110a 0.1028 1.32
96a -7.4100 111a 0.3599 2.74
99a -7.1492 108a -0.1461 2.56
99a -7.1492 109a 0.0422 22.54
99a -7.1492 110a 0.1028 18.38
99a -7.1492 111a 0.3599 3.5
99a -7.1492 112a 0.4411 1.1

65 singlet∆E (eV): 6.60Osc. strength : 3.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.7592 106a -0.4817 11.76
96a -7.4100 108a -0.1461 2.62
96a -7.4100 110a 0.1028 1.29
97a -7.2510 110a 0.1028 1.08
99a -7.1492 109a 0.0422 14.4
99a -7.1492 110a 0.1028 4.23
99a -7.1492 112a 0.4411 1.33
100a -6.7816 108a -0.1461 3.03
100a -6.7816 111a 0.3599 4.38
100a -6.7816 112a 0.4411 13.67

66 singlet∆E (eV): 6.63Osc. strength : 2.83E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.8375 101a -2.3761 6.94
95a -7.7592 105a -0.7228 7.72
95a -7.7592 106a -0.4817 18.41
95a -7.7592 107a -0.3829 23.19
95a -7.7592 108a -0.1461 1.62
96a -7.4100 108a -0.1461 2.86
98a -7.2218 109a 0.0422 2.64
98a -7.2218 110a 0.1028 1.02
98a -7.2218 111a 0.3599 2.86
98a -7.2218 116a 0.7380 2.04

67 singlet∆E (eV): 6.64Osc. strength : 9.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8386 104a -1.6453 1.64
95a -7.7592 106a -0.4817 1.77
95a -7.7592 107a -0.3829 3.89
97a -7.2510 111a 0.3599 1.03
98a -7.2218 108a -0.1461 4.65
98a -7.2218 109a 0.0422 21.31
98a -7.2218 110a 0.1028 8.37
98a -7.2218 111a 0.3599 21.2
98a -7.2218 112a 0.4411 1.05
98a -7.2218 116a 0.7380 21.04

68 singlet∆E (eV): 6.65Osc. strength : 2.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4100 108a -0.1461 4.7
97a -7.2510 108a -0.1461 24.88
97a -7.2510 109a 0.0422 4.36
97a -7.2510 110a 0.1028 37.94
97a -7.2510 112a 0.4411 6.75
97a -7.2510 114a 0.5825 1.07
97a -7.2510 115a 0.7142 4.62
99a -7.1492 109a 0.0422 1.24
99a -7.1492 110a 0.1028 1.13
99a -7.1492 114a 0.5825 1.16

69 singlet∆E (eV): 6.66Osc. strength : 2.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.8375 101a -2.3761 2.46
95a -7.7592 107a -0.3829 2.6
96a -7.4100 108a -0.1461 19.39
96a -7.4100 109a 0.0422 2.04
96a -7.4100 110a 0.1028 7.97
96a -7.4100 111a 0.3599 1.7
96a -7.4100 116a 0.7380 1.41
97a -7.2510 108a -0.1461 2.06
97a -7.2510 110a 0.1028 3.15
99a -7.1492 108a -0.1461 1.41

70 singlet∆E (eV): 6.71Osc. strength : 6.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.8375 101a -2.3761 9.27
96a -7.4100 108a -0.1461 14.1
96a -7.4100 109a 0.0422 3.57
96a -7.4100 110a 0.1028 4.74
96a -7.4100 115a 0.7142 1.51
96a -7.4100 116a 0.7380 2.74
97a -7.2510 108a -0.1461 1.12
97a -7.2510 110a 0.1028 1.22
98a -7.2218 116a 0.7380 1.59
99a -7.1492 109a 0.0422 11.62

71 singlet∆E (eV): 6.71Osc. strength : 4.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.8375 101a -2.3761 76.72
95a -7.7592 106a -0.4817 2.64
95a -7.7592 107a -0.3829 2.91
96a -7.4100 108a -0.1461 3.09
99a -7.1492 109a 0.0422 2.25

72 singlet∆E (eV): 6.71Osc. strength : 2.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2510 108a -0.1461 5.31
97a -7.2510 109a 0.0422 1.23
97a -7.2510 110a 0.1028 6.31
97a -7.2510 112a 0.4411 7.27
97a -7.2510 115a 0.7142 65.8
98a -7.2218 115a 0.7142 2.99

73 singlet∆E (eV): 6.74Osc. strength : 2.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2510 116a 0.7380 1.89
98a -7.2218 108a -0.1461 7.15
98a -7.2218 109a 0.0422 24.41
98a -7.2218 111a 0.3599 2.11
98a -7.2218 114a 0.5825 3.61
98a -7.2218 116a 0.7380 47.88
98a -7.2218 119a 0.9978 1.75
98a -7.2218 122a 1.3446 1.08

74 singlet∆E (eV): 6.75Osc. strength : 3.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4100 109a 0.0422 7.93
96a -7.4100 110a 0.1028 1.58
96a -7.4100 112a 0.4411 10
96a -7.4100 115a 0.7142 8.1
96a -7.4100 116a 0.7380 1.7
99a -7.1492 108a -0.1461 4.04
99a -7.1492 110a 0.1028 2.11
99a -7.1492 111a 0.3599 1.36
99a -7.1492 112a 0.4411 11.04
99a -7.1492 113a 0.4878 2.37

75 singlet∆E (eV): 6.77Osc. strength : 8.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4100 108a -0.1461 1.21
96a -7.4100 110a 0.1028 6.42
96a -7.4100 116a 0.7380 2.41
98a -7.2218 108a -0.1461 1.22
98a -7.2218 109a 0.0422 2.56
98a -7.2218 110a 0.1028 5.49
99a -7.1492 110a 0.1028 1.86
99a -7.1492 111a 0.3599 1.92
99a -7.1492 113a 0.4878 1.42
99a -7.1492 116a 0.7380 4.5

76 singlet∆E (eV): 6.78Osc. strength : 5.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4100 108a -0.1461 1.05
96a -7.4100 115a 0.7142 1.07
97a -7.2510 108a -0.1461 2.92
97a -7.2510 109a 0.0422 59.92
97a -7.2510 112a 0.4411 9.46
97a -7.2510 113a 0.4878 2.02
97a -7.2510 114a 0.5825 2.55
97a -7.2510 115a 0.7142 6.55
98a -7.2218 109a 0.0422 1.89
99a -7.1492 115a 0.7142 2.47

77 singlet∆E (eV): 6.79Osc. strength : 6.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4100 116a 0.7380 2.67
97a -7.2510 109a 0.0422 1.66
97a -7.2510 110a 0.1028 2.95
98a -7.2218 108a -0.1461 4.25
98a -7.2218 109a 0.0422 1.98
98a -7.2218 110a 0.1028 48.16
98a -7.2218 112a 0.4411 1.45
98a -7.2218 113a 0.4878 6.08
98a -7.2218 114a 0.5825 2.57
98a -7.2218 116a 0.7380 6.09

78 singlet∆E (eV): 6.81Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.0086 101a -2.3761 3.6
96a -7.4100 109a 0.0422 3.96
96a -7.4100 110a 0.1028 10.24
96a -7.4100 115a 0.7142 3.01
96a -7.4100 116a 0.7380 8.3
97a -7.2510 109a 0.0422 1.03
98a -7.2218 110a 0.1028 3.73
99a -7.1492 109a 0.0422 4.1
99a -7.1492 110a 0.1028 4.91
99a -7.1492 111a 0.3599 5.66

79 singlet∆E (eV): 6.82Osc. strength : 5.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.0086 101a -2.3761 89.9

80 singlet∆E (eV): 6.84Osc. strength : 4.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4100 108a -0.1461 1.14
96a -7.4100 109a 0.0422 19.61
96a -7.4100 110a 0.1028 13.72
96a -7.4100 111a 0.3599 3.15
96a -7.4100 115a 0.7142 7.03
97a -7.2510 109a 0.0422 1.81
98a -7.2218 110a 0.1028 1.75
99a -7.1492 109a 0.0422 4.58
99a -7.1492 110a 0.1028 1.46
99a -7.1492 111a 0.3599 1.6

81 singlet∆E (eV): 6.92Osc. strength : 4.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.8375 102a -2.0987 1.38
96a -7.4100 110a 0.1028 4.59
96a -7.4100 115a 0.7142 1.08
99a -7.1492 109a 0.0422 1.28
99a -7.1492 110a 0.1028 1.78
99a -7.1492 112a 0.4411 5.98
99a -7.1492 115a 0.7142 2.48
100a -6.7816 111a 0.3599 1.99
100a -6.7816 112a 0.4411 1.25
100a -6.7816 115a 0.7142 10.38

82 singlet∆E (eV): 6.94Osc. strength : 2.43E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.8375 102a -2.0987 18.52
95a -7.7592 105a -0.7228 19.56
95a -7.7592 106a -0.4817 1.55
95a -7.7592 107a -0.3829 2.1
95a -7.7592 108a -0.1461 12.03
95a -7.7592 109a 0.0422 3.26
99a -7.1492 111a 0.3599 3.3
99a -7.1492 112a 0.4411 1.68
99a -7.1492 113a 0.4878 1.88
100a -6.7816 107a -0.3829 1.54

83 singlet∆E (eV): 6.95Osc. strength : 6.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.8375 102a -2.0987 19.93
92a -9.3972 103a -1.7308 3.25
92a -9.3972 104a -1.6453 1.4
95a -7.7592 105a -0.7228 1.79
95a -7.7592 108a -0.1461 1.28
96a -7.4100 108a -0.1461 2.88
96a -7.4100 115a 0.7142 4.26
99a -7.1492 109a 0.0422 2.71
99a -7.1492 111a 0.3599 8.71
99a -7.1492 112a 0.4411 13.85

84 singlet∆E (eV): 6.96Osc. strength : 3.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.8375 102a -2.0987 11.4
92a -9.3972 103a -1.7308 56.19
92a -9.3972 104a -1.6453 28.79

85 singlet∆E (eV): 6.97Osc. strength : 2.21E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.8375 102a -2.0987 43.61
92a -9.3972 103a -1.7308 4.38
92a -9.3972 104a -1.6453 1.83
95a -7.7592 105a -0.7228 12.06
95a -7.7592 108a -0.1461 7.48
96a -7.4100 110a 0.1028 1.06
97a -7.2510 112a 0.4411 1.02
99a -7.1492 112a 0.4411 3.02
99a -7.1492 114a 0.5825 3.12
99a -7.1492 115a 0.7142 1.31

86 singlet∆E (eV): 6.99Osc. strength : 3.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.8375 102a -2.0987 1.32
95a -7.7592 107a -0.3829 3.89
95a -7.7592 108a -0.1461 9.48
95a -7.7592 109a 0.0422 9.35
95a -7.7592 110a 0.1028 1.27
96a -7.4100 109a 0.0422 17.62
96a -7.4100 110a 0.1028 5.44
97a -7.2510 109a 0.0422 1.22
97a -7.2510 112a 0.4411 2.39
99a -7.1492 111a 0.3599 14.77

87 singlet∆E (eV): 6.99Osc. strength : 2.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.7592 105a -0.7228 1.31
95a -7.7592 107a -0.3829 1.82
95a -7.7592 109a 0.0422 4.62
96a -7.4100 109a 0.0422 1.06
97a -7.2510 108a -0.1461 2.17
97a -7.2510 109a 0.0422 10.39
97a -7.2510 112a 0.4411 34.4
97a -7.2510 113a 0.4878 5.04
97a -7.2510 114a 0.5825 3.65
97a -7.2510 115a 0.7142 1.41

88 singlet∆E (eV): 7.01Osc. strength : 5.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4100 109a 0.0422 1.94
97a -7.2510 109a 0.0422 4.58
97a -7.2510 112a 0.4411 3.1
98a -7.2218 109a 0.0422 13.84
98a -7.2218 110a 0.1028 11.2
98a -7.2218 111a 0.3599 33.49
98a -7.2218 112a 0.4411 5
98a -7.2218 114a 0.5825 5.07
98a -7.2218 119a 0.9978 1.04
98a -7.2218 122a 1.3446 1.16

89 singlet∆E (eV): 7.01Osc. strength : 4.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.7592 105a -0.7228 2.25
95a -7.7592 107a -0.3829 2.31
95a -7.7592 108a -0.1461 20.75
95a -7.7592 113a 0.4878 1.3
96a -7.4100 109a 0.0422 1.99
96a -7.4100 110a 0.1028 7.75
96a -7.4100 112a 0.4411 1.01
99a -7.1492 111a 0.3599 12.23
99a -7.1492 113a 0.4878 1.29
100a -6.7816 116a 0.7380 1.66

90 singlet∆E (eV): 7.03Osc. strength : 4.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.7592 105a -0.7228 1.05
95a -7.7592 106a -0.4817 2.4
95a -7.7592 107a -0.3829 3.98
95a -7.7592 109a 0.0422 38.98
95a -7.7592 111a 0.3599 1.74
96a -7.4100 109a 0.0422 5.59
97a -7.2510 109a 0.0422 1.14
97a -7.2510 112a 0.4411 4.16
99a -7.1492 114a 0.5825 4.84
100a -6.7816 111a 0.3599 2.04

91 singlet∆E (eV): 7.03Osc. strength : 1.24E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.7592 105a -0.7228 3.2
95a -7.7592 108a -0.1461 25.54
95a -7.7592 109a 0.0422 12.83
95a -7.7592 111a 0.3599 1.1
95a -7.7592 113a 0.4878 2.03
96a -7.4100 109a 0.0422 3.6
96a -7.4100 110a 0.1028 4
96a -7.4100 112a 0.4411 1.35
98a -7.2218 111a 0.3599 2.66
99a -7.1492 111a 0.3599 2.04

92 singlet∆E (eV): 7.05Osc. strength : 4.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.0086 102a -2.0987 4.88
91a -9.4354 103a -1.7308 9.96
91a -9.4354 104a -1.6453 80.1

93 singlet∆E (eV): 7.05Osc. strength : 2.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.7592 105a -0.7228 1.25
95a -7.7592 107a -0.3829 1.12
95a -7.7592 108a -0.1461 1.95
96a -7.4100 108a -0.1461 1.2
96a -7.4100 109a 0.0422 2.03
96a -7.4100 110a 0.1028 1.38
96a -7.4100 111a 0.3599 1.1
96a -7.4100 112a 0.4411 1.45
96a -7.4100 113a 0.4878 2.98
98a -7.2218 109a 0.0422 1.6

94 singlet∆E (eV): 7.06Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.0086 102a -2.0987 30.62
91a -9.4354 103a -1.7308 1.32
91a -9.4354 104a -1.6453 3.78
95a -7.7592 109a 0.0422 3.48
96a -7.4100 109a 0.0422 5.63
96a -7.4100 110a 0.1028 1.23
96a -7.4100 112a 0.4411 1.25
99a -7.1492 111a 0.3599 3.34
99a -7.1492 113a 0.4878 8.37
99a -7.1492 114a 0.5825 2.45

95 singlet∆E (eV): 7.07Osc. strength : 1.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.0086 102a -2.0987 47.42
96a -7.4100 109a 0.0422 2.74
99a -7.1492 111a 0.3599 1.34
99a -7.1492 114a 0.5825 2.71
100a -6.7816 115a 0.7142 18.61
100a -6.7816 118a 0.8731 10.09

96 singlet∆E (eV): 7.08Osc. strength : 4.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.0086 102a -2.0987 9.44
98a -7.2218 112a 0.4411 1.5
98a -7.2218 114a 0.5825 2.67
99a -7.1492 111a 0.3599 1.25
99a -7.1492 113a 0.4878 7.33
99a -7.1492 114a 0.5825 1.31
100a -6.7816 115a 0.7142 39.31
100a -6.7816 116a 0.7380 2.82
100a -6.7816 117a 0.8152 1.27
100a -6.7816 119a 0.9978 5.57

97 singlet∆E (eV): 7.09Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2510 112a 0.4411 1.54
97a -7.2510 114a 0.5825 1.21
98a -7.2218 108a -0.1461 3.53
98a -7.2218 109a 0.0422 3.45
98a -7.2218 110a 0.1028 1.16
98a -7.2218 111a 0.3599 5.24
98a -7.2218 112a 0.4411 19.39
98a -7.2218 114a 0.5825 34.36
98a -7.2218 116a 0.7380 1.48
98a -7.2218 117a 0.8152 2.89

98 singlet∆E (eV): 7.10Osc. strength : 2.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2510 113a 0.4878 1.9
98a -7.2218 109a 0.0422 4.36
98a -7.2218 110a 0.1028 5.61
98a -7.2218 112a 0.4411 5.69
98a -7.2218 113a 0.4878 58.87
98a -7.2218 114a 0.5825 2.78
98a -7.2218 117a 0.8152 2.42
98a -7.2218 119a 0.9978 7.93
98a -7.2218 121a 1.2504 1.85

99 singlet∆E (eV): 7.12Osc. strength : 1.56E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.6353 105a -0.7228 1.79
95a -7.7592 105a -0.7228 6.25
95a -7.7592 107a -0.3829 2.69
95a -7.7592 108a -0.1461 1.41
96a -7.4100 109a 0.0422 2.61
96a -7.4100 110a 0.1028 2.63
96a -7.4100 111a 0.3599 2
96a -7.4100 112a 0.4411 3.95
96a -7.4100 114a 0.5825 1.27
99a -7.1492 113a 0.4878 2.28

100 singlet∆E (eV): 7.14Osc. strength : 3.97E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2510 108a -0.1461 1.65
97a -7.2510 109a 0.0422 1.69
97a -7.2510 110a 0.1028 1.11
97a -7.2510 111a 0.3599 49.47
97a -7.2510 112a 0.4411 1.5
97a -7.2510 113a 0.4878 2.82
97a -7.2510 114a 0.5825 24.53
97a -7.2510 116a 0.7380 2.45
97a -7.2510 118a 0.8731 3.6
97a -7.2510 119a 0.9978 1.33

101 singlet∆E (eV): 7.16Osc. strength : 4.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4100 114a 0.5825 1.54
96a -7.4100 116a 0.7380 2.42
99a -7.1492 111a 0.3599 1.29
99a -7.1492 112a 0.4411 3.3
99a -7.1492 113a 0.4878 1.24
99a -7.1492 114a 0.5825 11.78
99a -7.1492 116a 0.7380 3.82
100a -6.7816 114a 0.5825 1.95
100a -6.7816 116a 0.7380 23.54
100a -6.7816 119a 0.9978 26.87

102 singlet∆E (eV): 7.17Osc. strength : 2.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.6353 105a -0.7228 30.24
95a -7.7592 110a 0.1028 1.08
96a -7.4100 110a 0.1028 1.51
96a -7.4100 111a 0.3599 1.3
96a -7.4100 116a 0.7380 1.13
99a -7.1492 113a 0.4878 5.28
99a -7.1492 114a 0.5825 2.12
99a -7.1492 117a 0.8152 1.68
99a -7.1492 118a 0.8731 2.96
100a -6.7816 116a 0.7380 6.39

103 singlet∆E (eV): 7.18Osc. strength : 6.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.8375 105a -0.7228 1.38
94a -8.6353 105a -0.7228 46.36
95a -7.7592 105a -0.7228 1.31
95a -7.7592 110a 0.1028 1.78
99a -7.1492 116a 0.7380 2.37
100a -6.7816 116a 0.7380 8.53
100a -6.7816 118a 0.8731 1.54
100a -6.7816 120a 1.0928 20.39
100a -6.7816 121a 1.2504 2.13
100a -6.7816 123a 1.4307 1.78

104 singlet∆E (eV): 7.19Osc. strength : 2.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.6353 105a -0.7228 9.94
96a -7.4100 109a 0.0422 1.75
96a -7.4100 111a 0.3599 18.49
96a -7.4100 112a 0.4411 4.2
96a -7.4100 113a 0.4878 1.39
96a -7.4100 114a 0.5825 12.29
96a -7.4100 118a 0.8731 1.96
99a -7.1492 111a 0.3599 1.03
99a -7.1492 113a 0.4878 2.68
99a -7.1492 116a 0.7380 3.75

105 singlet∆E (eV): 7.21Osc. strength : 6.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.6353 105a -0.7228 1.09
95a -7.7592 110a 0.1028 2.67
96a -7.4100 110a 0.1028 1.71
96a -7.4100 111a 0.3599 14.74
96a -7.4100 112a 0.4411 2.34
96a -7.4100 113a 0.4878 2.29
97a -7.2510 109a 0.0422 2.83
97a -7.2510 110a 0.1028 2.44
97a -7.2510 111a 0.3599 20.28
97a -7.2510 112a 0.4411 1.04

106 singlet∆E (eV): 7.22Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.7592 110a 0.1028 3.34
96a -7.4100 109a 0.0422 1.56
96a -7.4100 110a 0.1028 1.81
96a -7.4100 111a 0.3599 22.02
96a -7.4100 112a 0.4411 5.9
96a -7.4100 113a 0.4878 1.05
96a -7.4100 114a 0.5825 1.89
97a -7.2510 109a 0.0422 1.36
97a -7.2510 110a 0.1028 1.57
97a -7.2510 111a 0.3599 14.92

107 singlet∆E (eV): 7.23Osc. strength : 1.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.7592 108a -0.1461 1.48
95a -7.7592 110a 0.1028 9.2
96a -7.4100 109a 0.0422 1.11
96a -7.4100 112a 0.4411 2.04
96a -7.4100 113a 0.4878 8.39
96a -7.4100 114a 0.5825 9.58
97a -7.2510 113a 0.4878 2.22
97a -7.2510 114a 0.5825 3.06
97a -7.2510 117a 0.8152 1.4
99a -7.1492 112a 0.4411 6.76

108 singlet∆E (eV): 7.25Osc. strength : 5.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.7592 106a -0.4817 1.09
95a -7.7592 108a -0.1461 3.62
95a -7.7592 110a 0.1028 54.23
95a -7.7592 111a 0.3599 2.28
95a -7.7592 113a 0.4878 2.48
96a -7.4100 110a 0.1028 1.04
96a -7.4100 111a 0.3599 3.71
99a -7.1492 117a 0.8152 14.39
99a -7.1492 118a 0.8731 1.6

109 singlet∆E (eV): 7.27Osc. strength : 3.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.7592 110a 0.1028 1.04
97a -7.2510 112a 0.4411 1.99
98a -7.2218 109a 0.0422 1.39
98a -7.2218 112a 0.4411 34.12
98a -7.2218 113a 0.4878 10.6
98a -7.2218 114a 0.5825 15.16
98a -7.2218 115a 0.7142 1.07
98a -7.2218 116a 0.7380 2.22
98a -7.2218 117a 0.8152 15.86
98a -7.2218 118a 0.8731 2.22

110 singlet∆E (eV): 7.28Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5172 101a -2.3761 1.02
96a -7.4100 112a 0.4411 1.83
96a -7.4100 113a 0.4878 1.89
97a -7.2510 110a 0.1028 5.02
97a -7.2510 112a 0.4411 4.6
97a -7.2510 113a 0.4878 35.27
97a -7.2510 115a 0.7142 1.78
97a -7.2510 117a 0.8152 11.3
97a -7.2510 118a 0.8731 19.42
97a -7.2510 120a 1.0928 1.05

111 singlet∆E (eV): 7.29Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5172 101a -2.3761 3.08
93a -8.8386 105a -0.7228 1.91
96a -7.4100 111a 0.3599 3.25
96a -7.4100 112a 0.4411 13.51
96a -7.4100 114a 0.5825 4.95
96a -7.4100 117a 0.8152 4.17
97a -7.2510 113a 0.4878 1.6
99a -7.1492 112a 0.4411 1.04
99a -7.1492 113a 0.4878 2.64
99a -7.1492 115a 0.7142 1.05

112 singlet∆E (eV): 7.31Osc. strength : 2.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8344 101a -2.3761 3.14
87a -10.6162 101a -2.3761 11.23
88a -10.5172 101a -2.3761 40.02
93a -8.8386 105a -0.7228 13.68
94a -8.6353 106a -0.4817 1.27
96a -7.4100 112a 0.4411 5.92
96a -7.4100 113a 0.4878 1.24
96a -7.4100 114a 0.5825 1.31
96a -7.4100 117a 0.8152 1.72
99a -7.1492 117a 0.8152 2.47

113 singlet∆E (eV): 7.32Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5172 101a -2.3761 3.24
93a -8.8386 105a -0.7228 14.88
95a -7.7592 110a 0.1028 1.04
96a -7.4100 112a 0.4411 7.69
96a -7.4100 113a 0.4878 5.07
96a -7.4100 117a 0.8152 3.11
98a -7.2218 112a 0.4411 2.09
98a -7.2218 114a 0.5825 1.08
99a -7.1492 112a 0.4411 1.73
99a -7.1492 115a 0.7142 1.13

114 singlet∆E (eV): 7.33Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8344 101a -2.3761 1.44
87a -10.6162 101a -2.3761 3.87
88a -10.5172 101a -2.3761 15.53
93a -8.8386 105a -0.7228 37.46
94a -8.6353 106a -0.4817 16.93
96a -7.4100 113a 0.4878 3.28
98a -7.2218 112a 0.4411 1.78
98a -7.2218 117a 0.8152 1.43
99a -7.1492 117a 0.8152 3.65

115 singlet∆E (eV): 7.34Osc. strength : 5.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5172 101a -2.3761 1.98
93a -8.8386 105a -0.7228 7.88
96a -7.4100 111a 0.3599 1.19
96a -7.4100 112a 0.4411 5.03
96a -7.4100 113a 0.4878 10.42
97a -7.2510 113a 0.4878 4.17
97a -7.2510 114a 0.5825 1.17
97a -7.2510 117a 0.8152 9.58
97a -7.2510 118a 0.8731 4.3
98a -7.2218 111a 0.3599 2.32

116 singlet∆E (eV): 7.34Osc. strength : 1.12E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.6353 106a -0.4817 3.61
97a -7.2510 111a 0.3599 3.43
97a -7.2510 112a 0.4411 3.13
97a -7.2510 113a 0.4878 15.9
97a -7.2510 117a 0.8152 7.18
97a -7.2510 118a 0.8731 7.6
98a -7.2218 111a 0.3599 1.01
98a -7.2218 112a 0.4411 5.71
98a -7.2218 113a 0.4878 1.66
98a -7.2218 114a 0.5825 1.41

117 singlet∆E (eV): 7.35Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8386 105a -0.7228 14.59
93a -8.8386 108a -0.1461 1.54
94a -8.6353 106a -0.4817 51.39
94a -8.6353 107a -0.3829 7.04
95a -7.7592 111a 0.3599 1.09
97a -7.2510 113a 0.4878 3.95
97a -7.2510 117a 0.8152 4.21
97a -7.2510 118a 0.8731 2.63

118 singlet∆E (eV): 7.36Osc. strength : 1.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.6353 106a -0.4817 5.07
96a -7.4100 111a 0.3599 3.76
96a -7.4100 112a 0.4411 4.44
96a -7.4100 113a 0.4878 26.65
97a -7.2510 113a 0.4878 4.84
97a -7.2510 117a 0.8152 8.52
97a -7.2510 118a 0.8731 3.61
98a -7.2218 112a 0.4411 2.91
98a -7.2218 117a 0.8152 11.73
99a -7.1492 113a 0.4878 1.76

119 singlet∆E (eV): 7.42Osc. strength : 1.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.8375 103a -1.7308 6.13
90a -9.8375 105a -0.7228 1.44
93a -8.8386 106a -0.4817 2.44
94a -8.6353 108a -0.1461 1.29
95a -7.7592 111a 0.3599 3.81
95a -7.7592 113a 0.4878 1.55
96a -7.4100 111a 0.3599 1.97
96a -7.4100 112a 0.4411 4.3
96a -7.4100 114a 0.5825 28.8
96a -7.4100 117a 0.8152 12.19

120 singlet∆E (eV): 7.42Osc. strength : 7.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.6162 101a -2.3761 2.85
90a -9.8375 103a -1.7308 68.36
90a -9.8375 105a -0.7228 9.75
94a -8.6353 107a -0.3829 3.04
96a -7.4100 114a 0.5825 2.58
96a -7.4100 117a 0.8152 1.23

121 singlet∆E (eV): 7.43Osc. strength : 9.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.6162 101a -2.3761 7.76
88a -10.5172 101a -2.3761 1.1
95a -7.7592 111a 0.3599 24.86
95a -7.7592 113a 0.4878 4.96
95a -7.7592 119a 0.9978 1.15
96a -7.4100 114a 0.5825 1.3
100a -6.7816 121a 1.2504 3.27
100a -6.7816 122a 1.3446 4.12
100a -6.7816 123a 1.4307 25.85
100a -6.7816 124a 1.5252 4.42

122 singlet∆E (eV): 7.45Osc. strength : 3.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.6162 101a -2.3761 8.01
95a -7.7592 111a 0.3599 36
95a -7.7592 113a 0.4878 7.87
95a -7.7592 116a 0.7380 1.16
95a -7.7592 117a 0.8152 1.29
95a -7.7592 119a 0.9978 1.24
96a -7.4100 113a 0.4878 1.64
96a -7.4100 114a 0.5825 1.02
99a -7.1492 118a 0.8731 1.26
100a -6.7816 121a 1.2504 1.25

123 singlet∆E (eV): 7.46Osc. strength : 8.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.8375 103a -1.7308 6.03
93a -8.8386 105a -0.7228 1.43
93a -8.8386 106a -0.4817 13.54
94a -8.6353 106a -0.4817 7.13
94a -8.6353 107a -0.3829 55.71
94a -8.6353 108a -0.1461 1.04
95a -7.7592 112a 0.4411 2.79

124 singlet∆E (eV): 7.48Osc. strength : 4.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.6162 101a -2.3761 1.26
93a -8.8386 106a -0.4817 1.77
94a -8.6353 107a -0.3829 7.23
95a -7.7592 109a 0.0422 1.65
95a -7.7592 110a 0.1028 3.12
95a -7.7592 111a 0.3599 6.26
95a -7.7592 112a 0.4411 31.5
95a -7.7592 113a 0.4878 23.57
95a -7.7592 114a 0.5825 2.16
95a -7.7592 115a 0.7142 2.57

125 singlet∆E (eV): 7.48Osc. strength : 3.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.6162 101a -2.3761 45.61
87a -10.6162 102a -2.0987 8.46
88a -10.5172 101a -2.3761 11.6
90a -9.8375 103a -1.7308 1.94
94a -8.6353 107a -0.3829 1.51
95a -7.7592 113a 0.4878 1.13
100a -6.7816 123a 1.4307 14.24

126 singlet∆E (eV): 7.50Osc. strength : 3.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.8375 103a -1.7308 1.72
90a -9.8375 105a -0.7228 1.74
93a -8.8386 106a -0.4817 45.27
93a -8.8386 107a -0.3829 5.6
94a -8.6353 107a -0.3829 6.91
94a -8.6353 108a -0.1461 7.47
94a -8.6353 110a 0.1028 1.06
95a -7.7592 111a 0.3599 3.47
95a -7.7592 113a 0.4878 7.94
96a -7.4100 111a 0.3599 1.03

127 singlet∆E (eV): 7.52Osc. strength : 2.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.6162 102a -2.0987 1.67
88a -10.5172 102a -2.0987 10.98
90a -9.8375 103a -1.7308 2.96
90a -9.8375 104a -1.6453 4.83
90a -9.8375 105a -0.7228 15.52
91a -9.4354 105a -0.7228 1.16
93a -8.8386 106a -0.4817 1.7
93a -8.8386 107a -0.3829 3.08
94a -8.6353 107a -0.3829 2.06
94a -8.6353 108a -0.1461 1.08

128 singlet∆E (eV): 7.53Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8344 101a -2.3761 1.14
86a -10.8344 102a -2.0987 1.14
87a -10.6162 102a -2.0987 4.7
88a -10.5172 102a -2.0987 39.61
90a -9.8375 105a -0.7228 1.4
95a -7.7592 112a 0.4411 7.53
95a -7.7592 114a 0.5825 1.17
96a -7.4100 112a 0.4411 1.11
96a -7.4100 113a 0.4878 4.18
96a -7.4100 117a 0.8152 3.51

129 singlet∆E (eV): 7.54Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.6162 102a -2.0987 2.38
88a -10.5172 102a -2.0987 21.39
89a -10.0086 103a -1.7308 7.42
90a -9.8375 103a -1.7308 1.83
90a -9.8375 104a -1.6453 3.68
90a -9.8375 105a -0.7228 5.06
93a -8.8386 106a -0.4817 3.26
94a -8.6353 107a -0.3829 1.02
95a -7.7592 113a 0.4878 1.38
96a -7.4100 112a 0.4411 1.04

130 singlet∆E (eV): 7.54Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.6162 101a -2.3761 1.76
89a -10.0086 103a -1.7308 8.43
90a -9.8375 105a -0.7228 1.88
95a -7.7592 113a 0.4878 3.21
96a -7.4100 112a 0.4411 1.52
96a -7.4100 117a 0.8152 6.63
99a -7.1492 115a 0.7142 1.57
99a -7.1492 118a 0.8731 3.55
99a -7.1492 119a 0.9978 3.45
99a -7.1492 122a 1.3446 1.2

131 singlet∆E (eV): 7.55Osc. strength : 1.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5172 102a -2.0987 1.58
90a -9.8375 103a -1.7308 4.08
90a -9.8375 104a -1.6453 18.77
90a -9.8375 105a -0.7228 24.23
91a -9.4354 105a -0.7228 1.16
93a -8.8386 106a -0.4817 1.42
95a -7.7592 108a -0.1461 1.52
95a -7.7592 110a 0.1028 1.3
95a -7.7592 112a 0.4411 8.7
95a -7.7592 113a 0.4878 18.06

132 singlet∆E (eV): 7.56Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5172 102a -2.0987 1.16
89a -10.0086 103a -1.7308 47.1
90a -9.8375 104a -1.6453 1.02
97a -7.2510 114a 0.5825 1.96
97a -7.2510 117a 0.8152 4.47
97a -7.2510 118a 0.8731 3.67
98a -7.2218 115a 0.7142 3.43
98a -7.2218 118a 0.8731 3.22
100a -6.7816 122a 1.3446 12.78
100a -6.7816 123a 1.4307 1.45

133 singlet∆E (eV): 7.56Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.0086 103a -1.7308 9.18
97a -7.2510 112a 0.4411 2.1
97a -7.2510 114a 0.5825 7.27
97a -7.2510 115a 0.7142 1.6
97a -7.2510 117a 0.8152 23.16
97a -7.2510 118a 0.8731 22.3
97a -7.2510 119a 0.9978 1.15
97a -7.2510 123a 1.4307 1.47
98a -7.2218 115a 0.7142 4.35
98a -7.2218 118a 0.8731 4.09

134 singlet∆E (eV): 7.57Osc. strength : 3.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.0086 103a -1.7308 1.37
96a -7.4100 117a 0.8152 1.78
97a -7.2510 115a 0.7142 4.26
97a -7.2510 117a 0.8152 2.12
97a -7.2510 118a 0.8731 4.87
98a -7.2218 114a 0.5825 5.68
98a -7.2218 115a 0.7142 53.29
98a -7.2218 118a 0.8731 7.5
98a -7.2218 119a 0.9978 2
98a -7.2218 122a 1.3446 1.66

135 singlet∆E (eV): 7.58Osc. strength : 7.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.8375 103a -1.7308 1.3
90a -9.8375 104a -1.6453 33.35
90a -9.8375 105a -0.7228 13.65
91a -9.4354 105a -0.7228 1.37
96a -7.4100 113a 0.4878 1.56
96a -7.4100 114a 0.5825 1.83
96a -7.4100 116a 0.7380 2.84
96a -7.4100 117a 0.8152 6.04
96a -7.4100 118a 0.8731 2.13
97a -7.2510 117a 0.8152 1.13

136 singlet∆E (eV): 7.58Osc. strength : 8.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.6162 102a -2.0987 1.51
90a -9.8375 104a -1.6453 23.45
90a -9.8375 105a -0.7228 8.99
95a -7.7592 113a 0.4878 1.66
96a -7.4100 113a 0.4878 2.99
96a -7.4100 114a 0.5825 1.2
96a -7.4100 116a 0.7380 3.5
96a -7.4100 117a 0.8152 5.78
98a -7.2218 113a 0.4878 1.36
98a -7.2218 115a 0.7142 8.23

137 singlet∆E (eV): 7.59Osc. strength : 7.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.0086 103a -1.7308 1.86
96a -7.4100 115a 0.7142 8.13
96a -7.4100 117a 0.8152 1.38
97a -7.2510 118a 0.8731 2.33
98a -7.2218 113a 0.4878 4.16
98a -7.2218 114a 0.5825 4.5
98a -7.2218 115a 0.7142 7.24
98a -7.2218 118a 0.8731 12.02
98a -7.2218 119a 0.9978 24.52
98a -7.2218 121a 1.2504 2.02

138 singlet∆E (eV): 7.60Osc. strength : 6.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.0086 103a -1.7308 6.9
89a -10.0086 104a -1.6453 1.01
90a -9.8375 104a -1.6453 2.42
90a -9.8375 105a -0.7228 1.1
93a -8.8386 106a -0.4817 1.81
93a -8.8386 107a -0.3829 15.4
96a -7.4100 115a 0.7142 14.6
98a -7.2218 113a 0.4878 1.24
98a -7.2218 115a 0.7142 1.64
98a -7.2218 118a 0.8731 1.37

139 singlet∆E (eV): 7.61Osc. strength : 1.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8386 106a -0.4817 9.16
93a -8.8386 107a -0.3829 33.27
94a -8.6353 108a -0.1461 3.23
96a -7.4100 115a 0.7142 13.99
96a -7.4100 116a 0.7380 1.59
97a -7.2510 116a 0.7380 2.13
98a -7.2218 119a 0.9978 3.31
99a -7.1492 115a 0.7142 7.59
99a -7.1492 116a 0.7380 1.12
99a -7.1492 120a 1.0928 1.89

140 singlet∆E (eV): 7.61Osc. strength : 1.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8386 107a -0.3829 6.3
96a -7.4100 116a 0.7380 3.07
96a -7.4100 118a 0.8731 1.09
97a -7.2510 113a 0.4878 1.12
97a -7.2510 116a 0.7380 56.22
97a -7.2510 119a 0.9978 3.58
97a -7.2510 120a 1.0928 2.35
97a -7.2510 125a 1.5504 1.15
98a -7.2218 116a 0.7380 2.25
98a -7.2218 118a 0.8731 1.21

141 singlet∆E (eV): 7.62Osc. strength : 5.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8386 107a -0.3829 1.02
97a -7.2510 116a 0.7380 2.64
97a -7.2510 118a 0.8731 3.45
98a -7.2218 112a 0.4411 1.02
98a -7.2218 113a 0.4878 2.64
98a -7.2218 114a 0.5825 2.15
98a -7.2218 115a 0.7142 7.9
98a -7.2218 116a 0.7380 1.44
98a -7.2218 118a 0.8731 40.38
98a -7.2218 119a 0.9978 12.8

142 singlet∆E (eV): 7.63Osc. strength : 1.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.0086 103a -1.7308 3.2
93a -8.8386 107a -0.3829 4.31
96a -7.4100 114a 0.5825 1.42
96a -7.4100 115a 0.7142 4.56
96a -7.4100 116a 0.7380 12.06
96a -7.4100 118a 0.8731 5.78
97a -7.2510 116a 0.7380 16.57
98a -7.2218 115a 0.7142 1.07
98a -7.2218 118a 0.8731 1.13
98a -7.2218 119a 0.9978 2.06

143 singlet∆E (eV): 7.63Osc. strength : 5.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.0086 103a -1.7308 3.54
96a -7.4100 114a 0.5825 4.79
96a -7.4100 115a 0.7142 11.09
96a -7.4100 116a 0.7380 10.32
96a -7.4100 117a 0.8152 1.36
96a -7.4100 118a 0.8731 9.52
99a -7.1492 115a 0.7142 3.02
99a -7.1492 116a 0.7380 8.4
99a -7.1492 119a 0.9978 10.83
100a -6.7816 122a 1.3446 5.97

144 singlet∆E (eV): 7.64Osc. strength : 3.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8386 106a -0.4817 1.27
93a -8.8386 107a -0.3829 5.93
96a -7.4100 116a 0.7380 6.22
96a -7.4100 118a 0.8731 4.48
99a -7.1492 121a 1.2504 1.25
100a -6.7816 117a 0.8152 1.45
100a -6.7816 122a 1.3446 3.52
100a -6.7816 124a 1.5252 2.33
100a -6.7816 125a 1.5504 21.56
100a -6.7816 126a 1.6683 29.38

145 singlet∆E (eV): 7.66Osc. strength : 2.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.6162 102a -2.0987 1.69
89a -10.0086 104a -1.6453 1.46
96a -7.4100 112a 0.4411 2.45
96a -7.4100 113a 0.4878 1.44
96a -7.4100 116a 0.7380 9.58
96a -7.4100 117a 0.8152 6.9
96a -7.4100 118a 0.8731 17.54
96a -7.4100 119a 0.9978 2.24
97a -7.2510 119a 0.9978 1.46
99a -7.1492 114a 0.5825 2.16

146 singlet∆E (eV): 7.67Osc. strength : 2.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8344 101a -2.3761 6.07
96a -7.4100 116a 0.7380 1.35
96a -7.4100 117a 0.8152 8.45
96a -7.4100 118a 0.8731 11.43
96a -7.4100 119a 0.9978 5.1
97a -7.2510 119a 0.9978 4.18
98a -7.2218 119a 0.9978 1.13
99a -7.1492 113a 0.4878 1.11
99a -7.1492 116a 0.7380 2.15
99a -7.1492 119a 0.9978 4.26

147 singlet∆E (eV): 7.68Osc. strength : 3.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.6162 102a -2.0987 1.54
89a -10.0086 104a -1.6453 2.64
96a -7.4100 118a 0.8731 1.75
96a -7.4100 119a 0.9978 1.1
97a -7.2510 113a 0.4878 1.77
97a -7.2510 114a 0.5825 2.76
97a -7.2510 115a 0.7142 2.06
97a -7.2510 116a 0.7380 6.64
97a -7.2510 117a 0.8152 1.17
97a -7.2510 119a 0.9978 34.27

148 singlet∆E (eV): 7.68Osc. strength : 2.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.6162 102a -2.0987 4.15
89a -10.0086 104a -1.6453 46.2
96a -7.4100 116a 0.7380 4.09
96a -7.4100 118a 0.8731 1.61
96a -7.4100 119a 0.9978 1.29
97a -7.2510 119a 0.9978 4.6
99a -7.1492 120a 1.0928 1.88
99a -7.1492 121a 1.2504 1.5
99a -7.1492 124a 1.5252 1.9
100a -6.7816 123a 1.4307 2.4

149 singlet∆E (eV): 7.70Osc. strength : 3.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8344 101a -2.3761 28.53
86a -10.8344 102a -2.0987 1.67
87a -10.6162 102a -2.0987 5.17
88a -10.5172 101a -2.3761 2.39
89a -10.0086 104a -1.6453 2.29
96a -7.4100 115a 0.7142 2.46
96a -7.4100 119a 0.9978 5.53
97a -7.2510 119a 0.9978 1.81
99a -7.1492 120a 1.0928 4.82
99a -7.1492 121a 1.2504 11.92

150 singlet∆E (eV): 7.71Osc. strength : 5.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8344 101a -2.3761 10.85
87a -10.6162 102a -2.0987 20.77
87a -10.6162 104a -1.6453 1.27
88a -10.5172 101a -2.3761 2.02
88a -10.5172 102a -2.0987 2.31
88a -10.5172 103a -1.7308 1.78
89a -10.0086 104a -1.6453 2.22
96a -7.4100 117a 0.8152 2.53
96a -7.4100 118a 0.8731 1.6
99a -7.1492 119a 0.9978 1.44

151 singlet∆E (eV): 7.73Osc. strength : 5.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8344 101a -2.3761 5.82
87a -10.6162 101a -2.3761 1.35
87a -10.6162 102a -2.0987 16.43
88a -10.5172 102a -2.0987 3.59
89a -10.0086 104a -1.6453 13.02
94a -8.6353 108a -0.1461 10.22
95a -7.7592 112a 0.4411 3.54
95a -7.7592 114a 0.5825 18.77
95a -7.7592 116a 0.7380 1.5
99a -7.1492 119a 0.9978 1.07

152 singlet∆E (eV): 7.73Osc. strength : 3.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.6162 102a -2.0987 7.2
88a -10.5172 102a -2.0987 1.09
89a -10.0086 104a -1.6453 14.63
95a -7.7592 111a 0.3599 2.94
95a -7.7592 112a 0.4411 8.19
95a -7.7592 114a 0.5825 38.86
95a -7.7592 116a 0.7380 3.14
95a -7.7592 120a 1.0928 1.11
96a -7.4100 119a 0.9978 3.71
99a -7.1492 121a 1.2504 3.06

153 singlet∆E (eV): 7.74Osc. strength : 2.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8344 101a -2.3761 23.12
87a -10.6162 101a -2.3761 1.16
87a -10.6162 102a -2.0987 4.93
88a -10.5172 103a -1.7308 1.27
89a -10.0086 104a -1.6453 3.45
94a -8.6353 108a -0.1461 1.28
95a -7.7592 114a 0.5825 4.33
96a -7.4100 115a 0.7142 1.19
96a -7.4100 117a 0.8152 2.69
96a -7.4100 118a 0.8731 3.49

154 singlet∆E (eV): 7.76Osc. strength : 3.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.6162 102a -2.0987 1.04
88a -10.5172 103a -1.7308 1.18
94a -8.6353 108a -0.1461 4.16
95a -7.7592 114a 0.5825 3.03
96a -7.4100 116a 0.7380 2.31
96a -7.4100 119a 0.9978 4.98
98a -7.2218 116a 0.7380 1.76
98a -7.2218 118a 0.8731 1.8
98a -7.2218 119a 0.9978 1.04
98a -7.2218 120a 1.0928 16.49

155 singlet∆E (eV): 7.77Osc. strength : 2.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.6162 102a -2.0987 2.27
93a -8.8386 106a -0.4817 1.81
93a -8.8386 107a -0.3829 2.97
93a -8.8386 108a -0.1461 1.8
94a -8.6353 108a -0.1461 22.07
94a -8.6353 110a 0.1028 2.23
95a -7.7592 114a 0.5825 2.29
96a -7.4100 116a 0.7380 1.63
96a -7.4100 120a 1.0928 1.1
97a -7.2510 120a 1.0928 1.96

156 singlet∆E (eV): 7.78Osc. strength : 2.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8344 102a -2.0987 1.5
88a -10.5172 103a -1.7308 1.53
94a -8.6353 108a -0.1461 3.69
97a -7.2510 112a 0.4411 3.43
97a -7.2510 113a 0.4878 1.2
97a -7.2510 116a 0.7380 1.52
97a -7.2510 120a 1.0928 51.95
97a -7.2510 121a 1.2504 9.04
97a -7.2510 123a 1.4307 1.21
97a -7.2510 126a 1.6683 1.03

157 singlet∆E (eV): 7.78Osc. strength : 2.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8344 101a -2.3761 3.14
87a -10.6162 104a -1.6453 2.21
89a -10.0086 104a -1.6453 2
90a -9.8375 106a -0.4817 1.45
90a -9.8375 107a -0.3829 2.3
93a -8.8386 106a -0.4817 1.07
93a -8.8386 107a -0.3829 1.6
93a -8.8386 108a -0.1461 1.1
94a -8.6353 108a -0.1461 16.94
94a -8.6353 110a 0.1028 1.75

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4354 105a -0.7228 1.19
97a -7.2510 120a 1.0928 1.61
98a -7.2218 115a 0.7142 1.41
98a -7.2218 119a 0.9978 6.08
98a -7.2218 120a 1.0928 32.26
98a -7.2218 121a 1.2504 11.93
98a -7.2218 122a 1.3446 2.87
98a -7.2218 123a 1.4307 7.27
98a -7.2218 124a 1.5252 16.19
98a -7.2218 129a 1.8922 1.35

159 singlet∆E (eV): 7.82Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5172 103a -1.7308 1.16
89a -10.0086 104a -1.6453 1.17
90a -9.8375 106a -0.4817 1.14
90a -9.8375 107a -0.3829 1.83
91a -9.4354 105a -0.7228 4.91
96a -7.4100 116a 0.7380 1.51
96a -7.4100 119a 0.9978 1.13
97a -7.2510 120a 1.0928 2.04
99a -7.1492 122a 1.3446 12.22
100a -6.7816 125a 1.5504 7

160 singlet∆E (eV): 7.83Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8344 102a -2.0987 5.08
86a -10.8344 103a -1.7308 1.21
88a -10.5172 103a -1.7308 8.04
88a -10.5172 104a -1.6453 1.17
90a -9.8375 105a -0.7228 2.7
90a -9.8375 106a -0.4817 1.62
90a -9.8375 107a -0.3829 1.83
91a -9.4354 105a -0.7228 46.5
96a -7.4100 119a 0.9978 2.05
97a -7.2510 120a 1.0928 2.39

161 singlet∆E (eV): 7.85Osc. strength : 3.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8344 102a -2.0987 12.36
86a -10.8344 103a -1.7308 1.32
88a -10.5172 103a -1.7308 9.49
90a -9.8375 106a -0.4817 11.97
90a -9.8375 107a -0.3829 15.96
90a -9.8375 108a -0.1461 1.22
91a -9.4354 105a -0.7228 11.73
91a -9.4354 106a -0.4817 1.54
91a -9.4354 107a -0.3829 2.26
94a -8.6353 108a -0.1461 1.86

162 singlet∆E (eV): 7.86Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8344 102a -2.0987 8.6
88a -10.5172 103a -1.7308 5.06
90a -9.8375 104a -1.6453 1.71
90a -9.8375 105a -0.7228 1.5
90a -9.8375 106a -0.4817 14.22
90a -9.8375 107a -0.3829 21.81
90a -9.8375 108a -0.1461 1.44
91a -9.4354 105a -0.7228 18.04
91a -9.4354 107a -0.3829 1.32
94a -8.6353 108a -0.1461 2.56

163 singlet∆E (eV): 7.87Osc. strength : 3.35E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4100 119a 0.9978 1.42
96a -7.4100 120a 1.0928 6.16
97a -7.2510 116a 0.7380 1.53
97a -7.2510 117a 0.8152 7.15
97a -7.2510 119a 0.9978 4.73
97a -7.2510 120a 1.0928 1.43
97a -7.2510 121a 1.2504 2.2
97a -7.2510 122a 1.3446 15.88
97a -7.2510 123a 1.4307 9.36
97a -7.2510 124a 1.5252 5.9

164 singlet∆E (eV): 7.88Osc. strength : 6.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8344 102a -2.0987 5.91
94a -8.6353 108a -0.1461 1.9
96a -7.4100 119a 0.9978 19.64
96a -7.4100 120a 1.0928 18.04
96a -7.4100 125a 1.5504 1.06
97a -7.2510 119a 0.9978 1.01
97a -7.2510 120a 1.0928 1.3
97a -7.2510 122a 1.3446 1.21
97a -7.2510 125a 1.5504 2.2
99a -7.1492 120a 1.0928 2.8

165 singlet∆E (eV): 7.89Osc. strength : 5.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8386 108a -0.1461 5.29
94a -8.6353 110a 0.1028 3.18
96a -7.4100 113a 0.4878 1.28
96a -7.4100 115a 0.7142 1.4
96a -7.4100 119a 0.9978 12.85
96a -7.4100 120a 1.0928 25.21
99a -7.1492 122a 1.3446 3.23
99a -7.1492 123a 1.4307 1.26
99a -7.1492 124a 1.5252 12.74
99a -7.1492 127a 1.7032 1.57

166 singlet∆E (eV): 7.91Osc. strength : 5.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8344 102a -2.0987 19.64
87a -10.6162 103a -1.7308 1.69
87a -10.6162 104a -1.6453 1.74
93a -8.8386 108a -0.1461 11.55
94a -8.6353 109a 0.0422 1.24
94a -8.6353 110a 0.1028 5.8
94a -8.6353 111a 0.3599 1.3
95a -7.7592 118a 0.8731 1.36
96a -7.4100 119a 0.9978 1.24
96a -7.4100 120a 1.0928 2.05

167 singlet∆E (eV): 7.92Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.0086 105a -0.7228 2.29
91a -9.4354 105a -0.7228 2.05
92a -9.3972 105a -0.7228 3.25
93a -8.8386 108a -0.1461 7.24
94a -8.6353 108a -0.1461 1.04
94a -8.6353 110a 0.1028 2.07
95a -7.7592 112a 0.4411 1.29
95a -7.7592 115a 0.7142 13.58
95a -7.7592 117a 0.8152 24.43
95a -7.7592 118a 0.8731 8.98

168 singlet∆E (eV): 7.93Osc. strength : 6.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8386 108a -0.1461 2.02
97a -7.2510 119a 0.9978 11.66
97a -7.2510 121a 1.2504 2.08
97a -7.2510 122a 1.3446 4.1
97a -7.2510 124a 1.5252 1.07
98a -7.2218 117a 0.8152 2.26
98a -7.2218 119a 0.9978 4.06
98a -7.2218 120a 1.0928 13.84
98a -7.2218 121a 1.2504 6.25
98a -7.2218 122a 1.3446 20.4

169 singlet∆E (eV): 7.93Osc. strength : 2.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.2510 119a 0.9978 13.94
97a -7.2510 120a 1.0928 3.96
97a -7.2510 121a 1.2504 9.59
97a -7.2510 122a 1.3446 23.89
97a -7.2510 124a 1.5252 6.79
97a -7.2510 127a 1.7032 2.39
98a -7.2218 117a 0.8152 1.7
98a -7.2218 119a 0.9978 6.57
98a -7.2218 120a 1.0928 4.73
98a -7.2218 122a 1.3446 3.46

170 singlet∆E (eV): 7.94Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8344 102a -2.0987 2.56
92a -9.3972 105a -0.7228 4.45
95a -7.7592 115a 0.7142 2.1
95a -7.7592 117a 0.8152 4.87
95a -7.7592 118a 0.8731 1.7
96a -7.4100 120a 1.0928 8.92
99a -7.1492 125a 1.5504 1.85
100a -6.7816 126a 1.6683 3.23
100a -6.7816 127a 1.7032 4.51
100a -6.7816 128a 1.7463 37.55

171 singlet∆E (eV): 7.94Osc. strength : 2.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.6162 103a -1.7308 2.25
87a -10.6162 104a -1.6453 2.61
88a -10.5172 104a -1.6453 1.39
91a -9.4354 105a -0.7228 1.32
92a -9.3972 105a -0.7228 10.63
93a -8.8386 108a -0.1461 10.68
94a -8.6353 108a -0.1461 1.94
94a -8.6353 110a 0.1028 1.86
96a -7.4100 119a 0.9978 2.41
98a -7.2218 122a 1.3446 1.66

172 singlet∆E (eV): 7.96Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8344 102a -2.0987 4.01
92a -9.3972 105a -0.7228 26.81
92a -9.3972 106a -0.4817 1.79
93a -8.8386 108a -0.1461 5.57
94a -8.6353 110a 0.1028 1.09
95a -7.7592 115a 0.7142 4.26
95a -7.7592 117a 0.8152 4.3
96a -7.4100 118a 0.8731 1.35
96a -7.4100 119a 0.9978 2.23
96a -7.4100 120a 1.0928 1.85

173 singlet∆E (eV): 7.96Osc. strength : 6.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.6162 104a -1.6453 1.3
92a -9.3972 105a -0.7228 36.26
92a -9.3972 106a -0.4817 1.68
95a -7.7592 115a 0.7142 3.04
95a -7.7592 117a 0.8152 1.89
96a -7.4100 120a 1.0928 2.46
96a -7.4100 121a 1.2504 1.72
99a -7.1492 121a 1.2504 2.61
99a -7.1492 123a 1.4307 11.07
99a -7.1492 124a 1.5252 7.88

174 singlet∆E (eV): 7.97Osc. strength : 5.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8344 102a -2.0987 1.43
87a -10.6162 104a -1.6453 1.05
88a -10.5172 103a -1.7308 1.3
94a -8.6353 109a 0.0422 1.53
95a -7.7592 111a 0.3599 1.47
95a -7.7592 116a 0.7380 4.38
95a -7.7592 117a 0.8152 2.87
95a -7.7592 119a 0.9978 4.79
96a -7.4100 122a 1.3446 1.29
99a -7.1492 123a 1.4307 1.83

175 singlet∆E (eV): 7.98Osc. strength : 6.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8386 108a -0.1461 1.05
94a -8.6353 109a 0.0422 1.24
95a -7.7592 111a 0.3599 4.35
95a -7.7592 114a 0.5825 5.06
95a -7.7592 115a 0.7142 1.14
95a -7.7592 116a 0.7380 15.6
95a -7.7592 117a 0.8152 17.69
95a -7.7592 119a 0.9978 12.06
95a -7.7592 120a 1.0928 4.9
95a -7.7592 123a 1.4307 1.83

176 singlet∆E (eV): 7.99Osc. strength : 4.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8344 102a -2.0987 9.22
88a -10.5172 103a -1.7308 7.18
92a -9.3972 105a -0.7228 2.23
92a -9.3972 106a -0.4817 1.57
95a -7.7592 115a 0.7142 1.25
95a -7.7592 116a 0.7380 1.1
96a -7.4100 119a 0.9978 2.53
96a -7.4100 120a 1.0928 5.56
96a -7.4100 122a 1.3446 9.58
99a -7.1492 121a 1.2504 12.08

177 singlet∆E (eV): 7.99Osc. strength : 9.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.6162 103a -1.7308 1.84
88a -10.5172 103a -1.7308 1.3
92a -9.3972 105a -0.7228 2.33
93a -8.8386 108a -0.1461 10.06
93a -8.8386 110a 0.1028 5.81
94a -8.6353 109a 0.0422 6.55
94a -8.6353 110a 0.1028 22.19
95a -7.7592 115a 0.7142 2.34
95a -7.7592 116a 0.7380 1.03
95a -7.7592 118a 0.8731 6.05

178 singlet∆E (eV): 8.00Osc. strength : 3.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5172 103a -1.7308 1.02
92a -9.3972 106a -0.4817 6.55
93a -8.8386 108a -0.1461 2
93a -8.8386 110a 0.1028 1.31
94a -8.6353 109a 0.0422 3.1
94a -8.6353 110a 0.1028 8.07
95a -7.7592 116a 0.7380 1.02
95a -7.7592 118a 0.8731 1.02
97a -7.2510 121a 1.2504 1.19
98a -7.2218 119a 0.9978 1.17

179 singlet∆E (eV): 8.02Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8344 102a -2.0987 2.29
87a -10.6162 103a -1.7308 2.99
87a -10.6162 104a -1.6453 1.49
88a -10.5172 103a -1.7308 4.71
92a -9.3972 105a -0.7228 2.34
92a -9.3972 106a -0.4817 11.17
94a -8.6353 109a 0.0422 2.4
94a -8.6353 110a 0.1028 5.15
95a -7.7592 116a 0.7380 1.86
96a -7.4100 121a 1.2504 6.34

180 singlet∆E (eV): 8.02Osc. strength : 3.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.6162 103a -1.7308 4.45
87a -10.6162 104a -1.6453 1.89
88a -10.5172 104a -1.6453 1.19
92a -9.3972 105a -0.7228 1.09
92a -9.3972 106a -0.4817 49.31
92a -9.3972 107a -0.3829 4.13
92a -9.3972 109a 0.0422 2.07
92a -9.3972 110a 0.1028 2.88
94a -8.6353 110a 0.1028 1.66
95a -7.7592 115a 0.7142 1.88

181 singlet∆E (eV): 8.03Osc. strength : 2.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4354 106a -0.4817 1.25
92a -9.3972 105a -0.7228 1.16
92a -9.3972 106a -0.4817 1.93
93a -8.8386 108a -0.1461 2.94
94a -8.6353 110a 0.1028 6.62
95a -7.7592 115a 0.7142 1.56
95a -7.7592 116a 0.7380 5.25
95a -7.7592 117a 0.8152 10.56
95a -7.7592 118a 0.8731 44.25
95a -7.7592 120a 1.0928 1.18

182 singlet∆E (eV): 8.04Osc. strength : 5.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8344 102a -2.0987 1.3
88a -10.5172 103a -1.7308 2.22
95a -7.7592 115a 0.7142 2.45
95a -7.7592 116a 0.7380 1.05
96a -7.4100 121a 1.2504 1.15
97a -7.2510 119a 0.9978 2.32
97a -7.2510 120a 1.0928 2.09
97a -7.2510 121a 1.2504 11.24
97a -7.2510 122a 1.3446 3.53
97a -7.2510 123a 1.4307 6.6

183 singlet∆E (eV): 8.04Osc. strength : 3.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.6162 103a -1.7308 2.67
87a -10.6162 104a -1.6453 1.09
94a -8.6353 109a 0.0422 6.86
94a -8.6353 110a 0.1028 2.49
95a -7.7592 115a 0.7142 21.33
95a -7.7592 116a 0.7380 2.07
95a -7.7592 118a 0.8731 5.41
95a -7.7592 119a 0.9978 1.34
96a -7.4100 120a 1.0928 1.02
96a -7.4100 121a 1.2504 1.67

184 singlet∆E (eV): 8.04Osc. strength : 2.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5172 103a -1.7308 1.57
93a -8.8386 108a -0.1461 2.47
94a -8.6353 109a 0.0422 3.28
95a -7.7592 115a 0.7142 22.16
95a -7.7592 116a 0.7380 6.57
95a -7.7592 117a 0.8152 9.57
96a -7.4100 121a 1.2504 2.66
96a -7.4100 124a 1.5252 1.05
97a -7.2510 121a 1.2504 2.4
97a -7.2510 122a 1.3446 1.06

185 singlet∆E (eV): 8.06Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8344 102a -2.0987 1.42
88a -10.5172 103a -1.7308 3.62
88a -10.5172 104a -1.6453 1.13
93a -8.8386 108a -0.1461 16.1
93a -8.8386 111a 0.3599 1.08
94a -8.6353 109a 0.0422 32.29
94a -8.6353 110a 0.1028 1.68
94a -8.6353 111a 0.3599 3.57
95a -7.7592 115a 0.7142 7.86
95a -7.7592 116a 0.7380 3.85

186 singlet∆E (eV): 8.06Osc. strength : 2.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5172 103a -1.7308 4.6
88a -10.5172 104a -1.6453 2.8
93a -8.8386 110a 0.1028 2.21
94a -8.6353 111a 0.3599 1.6
96a -7.4100 119a 0.9978 2.07
96a -7.4100 120a 1.0928 2.23
96a -7.4100 121a 1.2504 5.11
96a -7.4100 122a 1.3446 14.81
96a -7.4100 124a 1.5252 1.57
97a -7.2510 121a 1.2504 4.97

187 singlet∆E (eV): 8.07Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5172 103a -1.7308 2.85
91a -9.4354 107a -0.3829 1.88
94a -8.6353 109a 0.0422 3.76
94a -8.6353 110a 0.1028 2.09
95a -7.7592 120a 1.0928 1.63
96a -7.4100 121a 1.2504 1.79
96a -7.4100 122a 1.3446 24.57
97a -7.2510 121a 1.2504 12.84
97a -7.2510 122a 1.3446 9.54
97a -7.2510 123a 1.4307 5.48

188 singlet∆E (eV): 8.08Osc. strength : 2.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5172 103a -1.7308 7.34
88a -10.5172 104a -1.6453 2.51
94a -8.6353 109a 0.0422 4.79
94a -8.6353 110a 0.1028 2.66
96a -7.4100 121a 1.2504 1.72
96a -7.4100 122a 1.3446 3.19
97a -7.2510 117a 0.8152 1.25
97a -7.2510 120a 1.0928 1.29
97a -7.2510 121a 1.2504 4.92
97a -7.2510 122a 1.3446 11.4

189 singlet∆E (eV): 8.09Osc. strength : 3.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.8375 106a -0.4817 1.72
90a -9.8375 107a -0.3829 2.08
91a -9.4354 106a -0.4817 18.73
91a -9.4354 107a -0.3829 32.64
95a -7.7592 116a 0.7380 5.24
95a -7.7592 119a 0.9978 2.47
96a -7.4100 121a 1.2504 1.38
96a -7.4100 122a 1.3446 4.28
96a -7.4100 125a 1.5504 1.86
99a -7.1492 123a 1.4307 1.19

190 singlet∆E (eV): 8.10Osc. strength : 2.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.6162 103a -1.7308 2.29
91a -9.4354 106a -0.4817 12.9
91a -9.4354 107a -0.3829 11.14
95a -7.7592 116a 0.7380 14.79
95a -7.7592 118a 0.8731 10.36
95a -7.7592 119a 0.9978 10.67
95a -7.7592 120a 1.0928 2.75
95a -7.7592 121a 1.2504 1.87
95a -7.7592 123a 1.4307 1.68
96a -7.4100 125a 1.5504 1.53

191 singlet∆E (eV): 8.10Osc. strength : 4.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5172 103a -1.7308 1.92
89a -10.0086 105a -0.7228 1.12
95a -7.7592 114a 0.5825 1.08
95a -7.7592 116a 0.7380 18.02
95a -7.7592 119a 0.9978 19.15
95a -7.7592 121a 1.2504 1.34
95a -7.7592 123a 1.4307 1.02
96a -7.4100 125a 1.5504 1.59
100a -6.7816 130a 1.9922 29.85
100a -6.7816 132a 2.1472 3.91

192 singlet∆E (eV): 8.12Osc. strength : 2.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.7012 101a -2.3761 1.02
87a -10.6162 103a -1.7308 3.16
88a -10.5172 104a -1.6453 2.42
91a -9.4354 106a -0.4817 1.54
91a -9.4354 107a -0.3829 1.18
95a -7.7592 120a 1.0928 1.68
96a -7.4100 121a 1.2504 10.77
96a -7.4100 125a 1.5504 7.09
96a -7.4100 126a 1.6683 1.15
97a -7.2510 120a 1.0928 1.51

193 singlet∆E (eV): 8.13Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.6162 103a -1.7308 2.53
91a -9.4354 107a -0.3829 1.73
93a -8.8386 110a 0.1028 6.77
94a -8.6353 110a 0.1028 1.36
95a -7.7592 118a 0.8731 1.11
95a -7.7592 119a 0.9978 8.05
95a -7.7592 120a 1.0928 28.8
96a -7.4100 121a 1.2504 9.38
96a -7.4100 123a 1.4307 1.51
96a -7.4100 124a 1.5252 1.17

194 singlet∆E (eV): 8.13Osc. strength : 2.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.8344 103a -1.7308 1.16
87a -10.6162 103a -1.7308 14.18
87a -10.6162 104a -1.6453 2.78
88a -10.5172 103a -1.7308 1.02
88a -10.5172 104a -1.6453 10.52
91a -9.4354 107a -0.3829 2.3
95a -7.7592 119a 0.9978 6.02
95a -7.7592 120a 1.0928 12.6
96a -7.4100 121a 1.2504 6.15
97a -7.2510 120a 1.0928 1.14

195 singlet∆E (eV): 8.14Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5172 104a -1.6453 3.66
93a -8.8386 110a 0.1028 4.78
95a -7.7592 119a 0.9978 2.21
95a -7.7592 120a 1.0928 8.14
97a -7.2510 123a 1.4307 1.72
98a -7.2218 120a 1.0928 2.03
98a -7.2218 121a 1.2504 2.86
98a -7.2218 122a 1.3446 2.6
98a -7.2218 123a 1.4307 49.18
98a -7.2218 125a 1.5504 1.67

196 singlet∆E (eV): 8.14Osc. strength : 4.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5172 104a -1.6453 7.86
93a -8.8386 109a 0.0422 1.23
93a -8.8386 110a 0.1028 14.72
94a -8.6353 111a 0.3599 1.79
94a -8.6353 112a 0.4411 1.99
95a -7.7592 119a 0.9978 1.97
95a -7.7592 120a 1.0928 4.79
96a -7.4100 121a 1.2504 6.47
96a -7.4100 125a 1.5504 3.61
97a -7.2510 124a 1.5252 2.37

197 singlet∆E (eV): 8.15Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.5172 104a -1.6453 9.48
91a -9.4354 106a -0.4817 7.11
93a -8.8386 109a 0.0422 2.42
93a -8.8386 110a 0.1028 23.98
94a -8.6353 110a 0.1028 5.59
94a -8.6353 111a 0.3599 1.2
94a -8.6353 112a 0.4411 3.11
96a -7.4100 121a 1.2504 5.81
96a -7.4100 123a 1.4307 1.9
96a -7.4100 125a 1.5504 3

198 singlet∆E (eV): 8.16Osc. strength : 3.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.7443 101a -2.3761 1.51
85a -11.3945 101a -2.3761 5.53
87a -10.6162 103a -1.7308 1.75
88a -10.5172 104a -1.6453 1.64
91a -9.4354 106a -0.4817 32.88
91a -9.4354 107a -0.3829 25.02
91a -9.4354 110a 0.1028 2.04
93a -8.8386 110a 0.1028 2.72
94a -8.6353 110a 0.1028 1.21
95a -7.7592 120a 1.0928 1.56

199 singlet∆E (eV): 8.17Osc. strength : 2.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.7443 101a -2.3761 2.66
84a -11.7012 101a -2.3761 1.26
85a -11.3945 101a -2.3761 7.84
87a -10.6162 103a -1.7308 9.19
88a -10.5172 103a -1.7308 2.26
88a -10.5172 104a -1.6453 10.86
91a -9.4354 106a -0.4817 6.68
91a -9.4354 107a -0.3829 5.43
95a -7.7592 120a 1.0928 1.6
96a -7.4100 118a 0.8731 1.1

200 singlet∆E (eV): 8.18Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.7443 101a -2.3761 5.95
83a -11.7443 102a -2.0987 1.94
84a -11.7012 101a -2.3761 5.86
84a -11.7012 102a -2.0987 1.7
85a -11.3945 101a -2.3761 26.14
91a -9.4354 106a -0.4817 1.12
93a -8.8386 109a 0.0422 1.41
96a -7.4100 118a 0.8731 1.26
96a -7.4100 122a 1.3446 1
96a -7.4100 123a 1.4307 12.45

Final results

Total Energy -1930.23741902 Eh
Final Single Point Energy -1930.16214226
CPCM Dielectric -0.38067232 Eh
Nuclear Repulsion 2725.92735055 Eh

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