GENERAL INFO

Title: /Principal_dataset/3j 3j-f_water__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328678
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C13H12N6O2S3
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 C20 1.664922
S2 C18 1.664931
N3 C21 1.327501
N3 H28 1.023820
N3 H27 1.007856
N4 H29 1.019003
N4 H30 1.008776
N4 C15 1.332712
O5 C24 1.243898
O6 C14 1.242037
C7 C13 1.511169
C7 H33 1.094055
C7 C11 1.513786
C7 C23 1.508587
C8 S10 1.705157
C8 C9 1.362680
C8 H34 1.080368
C9 C11 1.422464
C9 H35 1.082524
S10 C12 1.704611
C11 C12 1.365743
C12 H36 1.080485
C13 C14 1.412710
C13 C15 1.386434
C14 N16 1.393508
C15 N17 1.370034
N16 C18 1.343816
N16 H32 1.011814
N17 C18 1.351736
N17 H26 1.011766
N19 C21 1.371872
N19 H25 1.012111
N19 C20 1.351337
C20 N22 1.345481
C21 C23 1.384520
N22 C24 1.391428
N22 H31 1.011898
C23 C24 1.412205

Solvation input

CPCM Dielectric -0.06981713Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2174.93475175 Eh
Nuclear Repulsion 2534.06772792 Eh
Electronic Energy -4709.00247968 Eh
One Electron Energy -8024.61483859 Eh
Two Electron Energy 3315.61235891 Eh
Potential Energy -4342.70961794 Eh
Kinetic Energy 2167.77486618 Eh
Virial Ratio 2.00330287

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.15465 2.13786 -0.01679
y 0.52335 -0.71113 -0.18778
z 2.30153 -2.07602 0.22551
μ [Debye] 0.74711

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 -79.928512 0.00 0 0.0000
1 singlet -79.776980 4.12 33257 300.687 2.11E-04 -4.07E-02 1.77E-02 1.09E-02 4.58E-02
2 singlet -79.776829 4.13 33290 300.389 2.12E-05 -2.82E-03 -1.25E-02 6.74E-03 1.44E-02
3 singlet -79.771536 4.27 34452 290.260 4.55E-01 2.02 4.61E-01 1.98E-01 2.08
4 singlet -79.762645 4.51 36403 274.702 8.65E-03 -7.36E-02 2.06E-01 1.73E-01 2.79E-01
5 singlet -79.758973 4.61 37209 268.752 5.62E-02 -5.09E-02 4.88E-01 5.06E-01 7.05E-01
6 singlet -79.753614 4.76 38386 260.517 1.48E-01 4.73E-01 -6.47E-01 -7.94E-01 1.12
7 singlet -79.751190 4.83 38918 256.956 1.23E-01 -2.94E-02 -8.67E-01 5.39E-01 1.02
8 singlet -79.750732 4.84 39018 256.294 6.00E-02 6.97E-01 -6.68E-02 1.22E-01 7.11E-01
9 singlet -79.747258 4.93 39781 251.381 1.77E-01 -1.12 -3.96E-01 -2.35E-01 1.21
10 singlet -79.745112 4.99 40252 248.440 8.74E-02 -2.87E-01 5.65E-01 5.59E-01 8.45E-01
11 singlet -79.744470 5.01 40393 247.573 1.63E-02 -3.46E-02 -2.84E-01 2.25E-01 3.64E-01
12 singlet -79.743157 5.04 40681 245.819 1.99E-03 -4.02E-02 3.56E-02 1.15E-01 1.27E-01
13 singlet -79.741588 5.09 41025 243.756 1.81E-03 -6.00E-02 -9.00E-02 -5.34E-02 1.20E-01
14 singlet -79.740115 5.13 41348 241.851 5.92E-02 6.41E-01 1.51E-01 1.94E-01 6.87E-01
15 singlet -79.739689 5.14 41442 241.304 6.14E-03 -2.09E-01 -5.43E-02 -4.38E-02 2.20E-01
16 singlet -79.737924 5.19 41829 239.071 2.22E-03 -8.10E-02 1.04E-01 2.38E-03 1.32E-01
17 singlet -79.736905 5.21 42053 237.799 8.51E-02 7.33E-01 3.52E-01 5.70E-02 8.16E-01
18 singlet -79.734594 5.28 42560 234.965 8.61E-03 -2.28E-01 -7.04E-02 9.75E-02 2.58E-01
19 singlet -79.734120 5.29 42664 234.392 4.70E-02 5.54E-01 2.21E-01 8.31E-02 6.02E-01
20 singlet -79.732824 5.32 42949 232.839 8.21E-02 -6.99E-01 -3.73E-01 -2.11E-02 7.93E-01
21 singlet -79.731172 5.37 43311 230.891 6.64E-03 -1.64E-01 -1.25E-01 -8.70E-02 2.24E-01
22 singlet -79.730230 5.40 43518 229.793 2.65E-02 1.23E-01 -3.20E-01 -2.87E-01 4.47E-01
23 singlet -79.728810 5.43 43830 228.159 1.99E-01 -1.18 -2.91E-01 -2.18E-02 1.22
24 singlet -79.727065 5.48 44212 226.183 2.29E-02 -3.84E-01 -4.08E-02 1.47E-01 4.13E-01
25 singlet -79.726571 5.50 44321 225.630 4.61E-02 8.89E-02 -4.00E-01 -4.17E-01 5.85E-01
26 singlet -79.724751 5.54 44720 223.615 4.58E-02 1.15E-01 -3.37E-01 -4.58E-01 5.80E-01
27 singlet -79.722388 5.61 45239 221.051 3.26E-03 6.67E-02 3.66E-02 1.33E-01 1.54E-01
28 singlet -79.722077 5.62 45307 220.718 3.45E-03 -2.10E-02 -1.14E-01 -1.07E-01 1.58E-01
29 singlet -79.721789 5.63 45370 220.410 2.80E-02 -3.07E-02 3.61E-01 -2.69E-01 4.51E-01
30 singlet -79.720967 5.65 45551 219.537 6.58E-02 -7.25E-02 4.98E-01 -4.71E-01 6.89E-01
31 singlet -79.720394 5.66 45676 218.933 2.16E-02 -9.61E-02 -2.57E-01 2.83E-01 3.94E-01
32 singlet -79.719150 5.70 45950 217.632 1.19E-02 -1.62E-01 1.17E-01 -2.12E-01 2.92E-01
33 singlet -79.718706 5.71 46047 217.171 2.76E-03 -1.23E-01 -4.88E-02 -4.76E-02 1.40E-01
34 singlet -79.717782 5.73 46250 216.220 5.57E-03 -4.60E-02 -1.15E-01 -1.55E-01 1.99E-01
35 singlet -79.716150 5.78 46608 214.558 2.79E-02 4.12E-01 -1.65E-01 1.28E-02 4.44E-01
36 singlet -79.715921 5.78 46658 214.327 7.00E-02 4.86E-01 3.83E-01 3.32E-01 7.03E-01
37 singlet -79.715775 5.79 46690 214.179 4.11E-03 1.26E-01 -6.09E-02 9.68E-02 1.70E-01
38 singlet -79.714856 5.81 46892 213.258 1.68E-02 -3.24E-01 8.44E-02 7.49E-02 3.44E-01
39 singlet -79.713895 5.84 47103 212.304 4.02E-02 4.79E-01 2.05E-01 -9.54E-02 5.30E-01
40 singlet -79.713242 5.86 47246 211.660 1.53E-02 8.01E-02 -2.58E-01 -1.82E-01 3.26E-01
41 singlet -79.712227 5.89 47469 210.666 5.59E-03 -1.12E-01 -1.56E-01 4.14E-02 1.97E-01
42 singlet -79.711884 5.89 47544 210.333 3.96E-03 8.60E-02 1.32E-01 4.95E-02 1.65E-01
43 singlet -79.711008 5.92 47737 209.485 1.34E-02 1.34E-01 2.31E-01 1.44E-01 3.04E-01
44 singlet -79.709957 5.95 47967 208.478 2.35E-01 4.22E-01 -1.01 6.34E-01 1.27
45 singlet -79.709334 5.96 48104 207.886 2.17E-02 2.02E-01 -3.20E-01 7.30E-02 3.86E-01
46 singlet -79.708797 5.98 48222 207.377 4.10E-02 4.28E-01 -2.80E-01 -1.32E-01 5.29E-01
47 singlet -79.707972 6.00 48403 206.601 2.63E-02 1.11E-01 1.47E-01 -3.80E-01 4.23E-01
48 singlet -79.706981 6.03 48620 205.678 2.97E-03 -6.38E-02 -1.09E-01 6.48E-02 1.42E-01
49 singlet -79.706882 6.03 48642 205.585 8.22E-03 -9.13E-02 2.17E-01 -6.85E-03 2.35E-01
50 singlet -79.705969 6.06 48843 204.742 5.45E-02 5.20E-02 -3.75E-01 4.73E-01 6.06E-01
51 singlet -79.705016 6.08 49052 203.869 6.26E-03 1.56E-01 -8.74E-02 1.00E-01 2.05E-01
52 singlet -79.702929 6.14 49510 201.983 9.80E-03 -1.71E-01 1.22E-01 1.43E-01 2.55E-01
53 singlet -79.702317 6.16 49644 201.436 4.81E-03 -3.93E-03 -7.75E-02 -1.60E-01 1.78E-01
54 singlet -79.701912 6.17 49733 201.077 9.98E-03 -6.89E-02 7.78E-02 2.35E-01 2.57E-01
55 singlet -79.700799 6.20 49977 200.093 1.50E-02 -1.43E-01 2.11E-01 1.83E-01 3.14E-01
56 singlet -79.700062 6.22 50139 199.448 4.51E-03 -7.28E-02 -1.22E-01 9.61E-02 1.72E-01
57 singlet -79.699984 6.22 50156 199.380 1.39E-02 1.75E-02 -2.16E-01 -2.10E-01 3.02E-01
58 singlet -79.699442 6.23 50275 198.908 1.27E-02 -4.96E-02 -2.46E-01 1.43E-01 2.89E-01
59 singlet -79.699203 6.24 50327 198.701 5.26E-03 -7.21E-02 -1.13E-01 -1.28E-01 1.85E-01
60 singlet -79.698788 6.25 50419 198.342 3.48E-03 1.18E-01 3.40E-02 8.64E-02 1.50E-01
61 singlet -79.698282 6.26 50529 197.906 1.38E-02 1.23E-02 -2.86E-01 8.90E-02 3.00E-01
62 singlet -79.698166 6.27 50555 197.806 8.51E-03 -2.33E-01 -2.99E-02 4.98E-03 2.35E-01
63 singlet -79.697526 6.29 50695 197.258 8.32E-03 -3.53E-02 -1.34E-01 -1.86E-01 2.32E-01
64 singlet -79.697439 6.29 50715 197.184 7.14E-03 1.76E-01 -7.90E-02 -9.56E-02 2.15E-01
65 singlet -79.696967 6.30 50818 196.782 3.03E-03 3.09E-02 -2.31E-02 -1.34E-01 1.40E-01
66 singlet -79.696139 6.32 51000 196.081 1.54E-02 1.29E-01 2.70E-01 1.01E-01 3.16E-01
67 singlet -79.695809 6.33 51072 195.803 6.90E-03 -3.11E-02 -1.39E-01 -1.55E-01 2.11E-01
68 singlet -79.694839 6.36 51285 194.990 4.24E-04 -2.35E-02 6.99E-04 4.65E-02 5.22E-02
69 singlet -79.694739 6.36 51307 194.907 7.67E-03 -1.96E-01 8.13E-02 6.38E-02 2.21E-01
70 singlet -79.694352 6.37 51392 194.585 3.11E-03 6.13E-02 4.91E-02 1.17E-01 1.41E-01
71 singlet -79.694040 6.38 51460 194.326 1.95E-03 -8.57E-02 4.53E-02 5.55E-02 1.11E-01
72 singlet -79.693249 6.40 51634 193.672 4.25E-03 -2.92E-02 -1.28E-01 -9.91E-02 1.64E-01
73 singlet -79.692997 6.41 51689 193.465 1.58E-03 -2.29E-02 -7.49E-02 6.28E-02 1.00E-01
74 singlet -79.692631 6.42 51770 193.165 4.47E-03 1.77E-02 -2.65E-02 1.65E-01 1.68E-01
75 singlet -79.691863 6.44 51938 192.538 6.60E-03 2.00E-02 -5.84E-02 -1.95E-01 2.04E-01
76 singlet -79.691327 6.45 52056 192.103 8.89E-03 -6.51E-02 -1.93E-01 -1.19E-01 2.37E-01
77 singlet -79.691163 6.46 52092 191.970 5.96E-03 4.55E-03 -1.80E-01 -7.05E-02 1.94E-01
78 singlet -79.690440 6.48 52251 191.387 9.28E-03 1.95E-01 -3.40E-02 1.38E-01 2.41E-01
79 singlet -79.689239 6.51 52514 190.426 1.02E-04 1.93E-02 -1.44E-02 -7.47E-03 2.52E-02
80 singlet -79.688690 6.53 52635 189.991 2.22E-03 1.14E-01 8.47E-03 2.53E-02 1.17E-01
81 singlet -79.688123 6.54 52759 189.542 2.17E-02 2.16E-01 -2.90E-01 6.98E-02 3.68E-01
82 singlet -79.687354 6.56 52928 188.938 1.04E-02 2.65E-02 -2.35E-01 9.54E-02 2.55E-01
83 singlet -79.686197 6.59 53182 188.036 5.74E-03 -3.03E-02 1.86E-01 2.10E-04 1.88E-01
84 singlet -79.684802 6.63 53488 186.960 1.75E-02 -1.20E-01 -3.03E-01 -3.37E-02 3.28E-01
85 singlet -79.683860 6.66 53695 186.240 3.82E-02 -6.33E-02 4.10E-01 -2.49E-01 4.84E-01
86 singlet -79.683151 6.68 53850 185.701 1.54E-02 -5.63E-02 -2.61E-01 1.50E-01 3.07E-01
87 singlet -79.683105 6.68 53861 185.667 7.09E-02 8.69E-02 6.04E-01 -2.45E-01 6.58E-01
88 singlet -79.682391 6.70 54017 185.128 7.38E-02 2.85E-01 3.97E-01 -4.58E-01 6.70E-01
89 singlet -79.681820 6.71 54143 184.700 2.32E-02 -2.73E-01 -3.91E-02 2.55E-01 3.76E-01
90 singlet -79.681711 6.72 54166 184.618 1.15E-01 2.34E-01 7.59E-01 -2.63E-01 8.37E-01
91 singlet -79.681267 6.73 54264 184.286 1.31E-02 -1.87E-02 2.38E-01 -1.51E-01 2.82E-01
92 singlet -79.681003 6.73 54322 184.090 2.24E-02 -3.08E-01 -1.40E-01 1.44E-01 3.68E-01
93 singlet -79.680473 6.75 54438 183.696 2.56E-01 4.15E-01 8.95E-01 -7.61E-01 1.24
94 singlet -79.679944 6.76 54554 183.306 5.64E-02 -5.61E-01 -4.53E-02 1.54E-01 5.83E-01
95 singlet -79.679514 6.78 54649 182.989 5.72E-02 2.30E-01 -1.94E-01 5.04E-01 5.87E-01
96 singlet -79.679411 6.78 54671 182.914 2.79E-02 -2.31E-01 3.23E-02 -3.36E-01 4.10E-01
97 singlet -79.679130 6.79 54733 182.708 5.92E-02 -3.71E-03 -2.59E-01 5.37E-01 5.97E-01
98 singlet -79.678743 6.80 54818 182.424 6.62E-02 1.01E-01 4.81E-01 -3.95E-01 6.30E-01
99 singlet -79.678311 6.81 54913 182.109 2.38E-01 3.98E-01 -8.20E-01 7.73E-01 1.19
100 singlet -79.677562 6.83 55077 181.566 1.84E-02 2.19E-01 2.11E-01 1.32E-01 3.32E-01
101 singlet -79.677261 6.84 55143 181.348 7.84E-03 -2.09E-01 1.28E-02 -5.36E-02 2.16E-01
102 singlet -79.677076 6.84 55184 181.215 9.35E-03 1.12E-01 -1.07E-02 2.07E-01 2.36E-01
103 singlet -79.676840 6.85 55235 181.045 3.17E-03 -2.38E-03 3.30E-02 1.33E-01 1.37E-01
104 singlet -79.676573 6.86 55294 180.853 9.65E-03 -1.26E-01 -2.00E-01 3.77E-02 2.39E-01
105 singlet -79.676520 6.86 55306 180.815 2.71E-02 2.23E-02 3.01E-01 -2.65E-01 4.02E-01
106 singlet -79.676239 6.86 55367 180.613 2.88E-02 2.61E-01 2.87E-01 -1.43E-01 4.14E-01
107 singlet -79.675894 6.87 55443 180.367 2.22E-02 -1.74E-01 2.58E-01 -1.87E-01 3.63E-01
108 singlet -79.675353 6.89 55562 179.981 6.27E-02 4.26E-01 -3.42E-01 2.70E-01 6.09E-01
109 singlet -79.674878 6.90 55666 179.645 2.28E-03 1.04E-01 -1.09E-02 5.00E-02 1.16E-01
110 singlet -79.674630 6.91 55721 179.469 4.42E-03 8.23E-02 6.68E-02 1.22E-01 1.61E-01
111 singlet -79.674029 6.92 55853 179.045 8.48E-02 -2.76E-01 4.29E-01 -4.89E-01 7.07E-01
112 singlet -79.673618 6.94 55943 178.756 1.38E-01 -1.69E-01 3.96E-01 -7.94E-01 9.04E-01
113 singlet -79.673425 6.94 55985 178.621 5.48E-03 -7.95E-02 1.47E-01 -6.46E-02 1.79E-01
114 singlet -79.673266 6.95 56020 178.510 1.35E-02 3.09E-02 -2.26E-01 -1.66E-01 2.82E-01
115 singlet -79.672952 6.95 56089 178.290 9.05E-02 -1.87E-01 4.92E-01 -5.04E-01 7.29E-01
116 singlet -79.672439 6.97 56201 177.933 1.71E-02 9.39E-04 -1.60E-01 2.73E-01 3.17E-01
117 singlet -79.672064 6.98 56284 177.673 1.88E-02 3.54E-02 -2.91E-01 1.54E-01 3.31E-01
118 singlet -79.671395 7.00 56430 177.211 2.19E-02 5.26E-02 -3.26E-01 1.35E-01 3.57E-01
119 singlet -79.670932 7.01 56532 176.893 1.22E-02 8.78E-02 -2.14E-01 1.31E-01 2.66E-01
120 singlet -79.670166 7.03 56700 176.368 1.04E-01 2.73E-01 -6.60E-01 -3.07E-01 7.78E-01
121 singlet -79.669943 7.04 56749 176.216 4.53E-03 -1.26E-01 7.95E-02 6.24E-02 1.62E-01
122 singlet -79.669624 7.04 56819 175.999 7.17E-03 -1.57E-01 -9.63E-02 8.59E-02 2.03E-01
123 singlet -79.668871 7.07 56985 175.488 5.95E-03 6.24E-02 8.16E-03 -1.74E-01 1.85E-01
124 singlet -79.668706 7.07 57021 175.377 4.91E-03 1.03E-01 1.32E-01 -7.84E-03 1.68E-01
125 singlet -79.667719 7.10 57237 174.713 1.19E-02 3.91E-02 -2.57E-01 -3.10E-02 2.62E-01
126 singlet -79.667639 7.10 57255 174.660 7.95E-02 -1.32E-01 6.12E-01 2.55E-01 6.76E-01
127 singlet -79.667358 7.11 57317 174.471 1.11E-02 -1.42E-01 2.01E-01 -5.47E-02 2.52E-01
128 singlet -79.666525 7.13 57499 173.917 1.37E-02 9.26E-02 -2.18E-01 -1.48E-01 2.80E-01
129 singlet -79.666281 7.14 57553 173.755 8.68E-03 4.35E-02 1.62E-01 1.46E-01 2.22E-01
130 singlet -79.666033 7.14 57607 173.591 5.08E-03 3.04E-02 1.63E-01 3.88E-02 1.70E-01
131 singlet -79.665854 7.15 57647 173.472 1.39E-02 -5.05E-02 2.68E-01 6.95E-02 2.81E-01
132 singlet -79.665342 7.16 57759 173.135 4.40E-02 -2.21E-01 -4.38E-01 9.80E-02 5.00E-01
133 singlet -79.665045 7.17 57824 172.940 6.78E-03 5.27E-02 -6.63E-02 1.77E-01 1.96E-01
134 singlet -79.664788 7.18 57881 172.771 3.20E-03 -1.09E-01 -6.42E-02 4.60E-02 1.34E-01
135 singlet -79.664153 7.19 58020 172.356 1.84E-02 1.76E-02 2.04E-01 2.49E-01 3.23E-01
136 singlet -79.663714 7.21 58116 172.071 1.01E-02 -1.58E-01 -8.94E-02 -1.55E-01 2.39E-01
137 singlet -79.663376 7.21 58191 171.851 2.01E-02 9.34E-02 -3.22E-01 3.23E-02 3.37E-01
138 singlet -79.662953 7.23 58283 171.577 6.38E-03 1.87E-01 -2.97E-02 -7.08E-03 1.89E-01
139 singlet -79.662425 7.24 58399 171.237 6.43E-02 9.89E-02 5.87E-01 8.95E-02 6.02E-01
140 singlet -79.662232 7.25 58442 171.113 7.04E-02 -4.92E-01 -3.64E-01 -1.46E-01 6.29E-01
141 singlet -79.661305 7.27 58645 170.519 9.00E-02 -3.40E-01 6.18E-01 8.62E-02 7.11E-01
142 singlet -79.660925 7.28 58728 170.277 1.15E-02 -4.80E-02 2.48E-01 -2.90E-02 2.54E-01
143 singlet -79.660663 7.29 58786 170.110 3.21E-03 2.44E-02 -1.19E-01 5.63E-02 1.34E-01
144 singlet -79.660385 7.30 58847 169.934 4.12E-03 5.44E-02 -1.39E-01 2.71E-02 1.51E-01
145 singlet -79.660246 7.30 58877 169.846 4.04E-03 1.26E-01 -7.57E-02 -2.79E-02 1.50E-01
146 singlet -79.660102 7.30 58909 169.755 3.34E-02 -3.89E-03 -2.77E-01 -3.31E-01 4.32E-01
147 singlet -79.659723 7.31 58992 169.516 4.36E-03 -1.26E-01 1.99E-02 8.99E-02 1.56E-01
148 singlet -79.659511 7.32 59039 169.382 8.37E-03 -5.29E-02 1.66E-01 1.26E-01 2.16E-01
149 singlet -79.659491 7.32 59043 169.369 3.01E-03 1.18E-01 -6.32E-03 -5.23E-02 1.29E-01
150 singlet -79.659190 7.33 59109 169.180 3.05E-02 -8.71E-02 3.98E-01 -6.13E-02 4.12E-01
151 singlet -79.658839 7.34 59186 168.960 4.03E-03 -1.26E-01 -5.96E-02 -5.31E-02 1.49E-01
152 singlet -79.658656 7.34 59226 168.845 6.78E-03 -9.66E-02 1.10E-01 1.27E-01 1.94E-01
153 singlet -79.658241 7.35 59318 168.586 4.22E-02 -4.56E-01 -1.12E-01 -1.16E-01 4.84E-01
154 singlet -79.657751 7.37 59425 168.281 4.43E-02 -1.73E-01 4.31E-01 1.72E-01 4.95E-01
155 singlet -79.657256 7.38 59534 167.974 7.77E-03 1.42E-02 1.68E-01 -1.19E-01 2.07E-01
156 singlet -79.657181 7.38 59550 167.927 6.73E-03 1.55E-01 -5.64E-02 -9.96E-02 1.92E-01
157 singlet -79.656932 7.39 59605 167.774 1.20E-02 -1.01E-01 1.58E-01 1.76E-01 2.58E-01
158 singlet -79.656839 7.39 59625 167.716 3.33E-03 1.95E-02 3.45E-02 -1.29E-01 1.35E-01
159 singlet -79.656424 7.40 59716 167.460 2.45E-02 -2.82E-01 -1.94E-01 -1.34E-01 3.68E-01
160 singlet -79.656007 7.42 59808 167.204 1.70E-02 -1.51E-01 -2.44E-01 -1.03E-01 3.05E-01
161 singlet -79.655755 7.42 59863 167.049 1.19E-02 1.81E-01 -1.88E-02 1.80E-01 2.56E-01
162 singlet -79.655250 7.44 59974 166.741 4.88E-02 4.28E-02 5.13E-01 4.64E-02 5.17E-01
163 singlet -79.655094 7.44 60008 166.645 1.77E-02 2.52E-01 -1.72E-01 -5.91E-02 3.11E-01
164 singlet -79.654755 7.45 60083 166.439 1.75E-02 -5.64E-02 -3.02E-01 4.23E-02 3.10E-01
165 singlet -79.654577 7.45 60122 166.331 2.35E-02 1.86E-01 -2.68E-01 -1.48E-01 3.59E-01
166 singlet -79.653733 7.48 60307 165.820 4.90E-02 2.05E-01 4.10E-01 2.39E-01 5.17E-01
167 singlet -79.653604 7.48 60335 165.743 4.46E-03 1.32E-01 -7.13E-02 -4.10E-02 1.56E-01
168 singlet -79.653437 7.49 60372 165.642 2.96E-02 -5.23E-02 3.92E-01 6.65E-02 4.01E-01
169 singlet -79.652835 7.50 60504 165.280 1.46E-02 -2.20E-01 1.77E-01 7.84E-03 2.82E-01
170 singlet -79.652442 7.51 60590 165.045 2.64E-02 -3.69E-01 -7.42E-02 4.11E-02 3.79E-01
171 singlet -79.652366 7.51 60607 164.999 9.63E-05 1.75E-02 -4.17E-03 1.40E-02 2.28E-02
172 singlet -79.651925 7.53 60704 164.736 1.42E-02 2.04E-01 -1.82E-01 -4.26E-02 2.77E-01
173 singlet -79.651667 7.53 60760 164.583 7.82E-03 -1.45E-01 8.60E-02 -1.17E-01 2.05E-01
174 singlet -79.650346 7.57 61050 163.801 1.00E-02 1.47E-01 -1.63E-01 -7.32E-02 2.32E-01
175 singlet -79.650246 7.57 61072 163.742 1.07E-02 1.74E-01 -1.08E-01 -1.24E-01 2.40E-01
176 singlet -79.649983 7.58 61130 163.588 8.97E-04 8.98E-03 6.87E-02 -5.42E-03 6.94E-02
177 singlet -79.649895 7.58 61149 163.536 5.34E-03 9.39E-04 1.62E-01 4.91E-02 1.69E-01
178 singlet -79.648982 7.61 61350 163.002 5.38E-03 1.33E-01 8.93E-02 5.44E-02 1.69E-01
179 singlet -79.648795 7.61 61391 162.893 1.50E-02 2.15E-01 1.78E-01 4.61E-02 2.83E-01
180 singlet -79.648677 7.61 61417 162.824 8.69E-03 -2.01E-01 -7.54E-02 -1.92E-02 2.15E-01
181 singlet -79.648168 7.63 61528 162.528 3.56E-03 -6.78E-02 -1.02E-01 -6.29E-02 1.38E-01
182 singlet -79.647835 7.64 61601 162.336 2.70E-02 3.75E-01 5.09E-02 3.13E-02 3.80E-01
183 singlet -79.647555 7.65 61663 162.174 4.37E-03 1.46E-01 2.03E-02 3.96E-02 1.52E-01
184 singlet -79.647280 7.65 61723 162.015 1.07E-02 -1.08E-01 2.11E-01 -2.31E-02 2.39E-01
185 singlet -79.646634 7.67 61865 161.644 7.77E-03 1.45E-03 1.42E-01 1.44E-01 2.03E-01
186 singlet -79.646401 7.68 61916 161.511 3.81E-03 1.34E-01 -4.49E-02 -1.01E-02 1.42E-01
187 singlet -79.645735 7.69 62062 161.130 3.46E-03 -9.92E-03 -5.82E-02 -1.21E-01 1.35E-01
188 singlet -79.645575 7.70 62097 161.039 2.92E-03 -6.31E-02 8.95E-02 -5.90E-02 1.24E-01
189 singlet -79.645077 7.71 62207 160.756 2.05E-02 1.10E-01 3.08E-01 3.52E-02 3.29E-01
190 singlet -79.644656 7.72 62299 160.518 2.98E-03 -9.04E-02 8.30E-02 2.69E-02 1.25E-01
191 singlet -79.643978 7.74 62448 160.135 1.20E-02 -1.37E-01 2.01E-01 6.25E-02 2.51E-01
192 singlet -79.643625 7.75 62525 159.937 7.82E-03 9.13E-02 -1.64E-01 7.69E-02 2.03E-01
193 singlet -79.643302 7.76 62596 159.756 1.37E-02 -2.56E-01 -4.61E-02 -6.77E-02 2.69E-01
194 singlet -79.642823 7.77 62701 159.488 8.22E-03 -1.27E-01 -1.24E-01 -1.07E-01 2.07E-01
195 singlet -79.642284 7.79 62820 159.188 5.12E-02 3.72E-01 3.60E-01 -2.34E-02 5.18E-01
196 singlet -79.642226 7.79 62832 159.155 7.93E-03 1.61E-01 7.86E-02 -9.69E-02 2.03E-01
197 singlet -79.641971 7.80 62888 159.014 4.45E-03 6.01E-02 1.34E-01 -3.85E-02 1.52E-01
198 singlet -79.641846 7.80 62916 158.944 7.70E-03 6.65E-02 3.94E-02 1.85E-01 2.00E-01
199 singlet -79.640970 7.82 63108 158.460 1.27E-02 1.83E-02 2.42E-01 -8.70E-02 2.57E-01
200 singlet -79.640599 7.83 63189 158.256 8.02E-03 1.40E-01 1.48E-01 -1.85E-03 2.04E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.12Osc. strength : 2.11E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7599 98a -1.1006 8.92
93a -6.7599 99a -0.8965 8.64
94a -6.7051 98a -1.1006 1.61
94a -6.7051 99a -0.8965 21.35
94a -6.7051 100a -0.7349 1.46
95a -6.6911 98a -1.1006 45.41
95a -6.6911 99a -0.8965 6.2
96a -6.4942 98a -1.1006 3.41

2 singlet∆E (eV): 4.13Osc. strength : 2.12E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7599 98a -1.1006 6.81
93a -6.7599 99a -0.8965 1.26
94a -6.7051 98a -1.1006 49.03
94a -6.7051 99a -0.8965 14.66
95a -6.6911 99a -0.8965 22.9
95a -6.6911 100a -0.7349 1.57
96a -6.4942 99a -0.8965 1.34

3 singlet∆E (eV): 4.27Osc. strength : 4.55E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.1284 98a -1.1006 96.51

4 singlet∆E (eV): 4.51Osc. strength : 8.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.4942 98a -1.1006 1.35
97a -6.1284 99a -0.8965 27.45
97a -6.1284 100a -0.7349 66.09

5 singlet∆E (eV): 4.61Osc. strength : 5.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.4942 98a -1.1006 1.72
97a -6.1284 99a -0.8965 66.11
97a -6.1284 100a -0.7349 28.27

6 singlet∆E (eV): 4.76Osc. strength : 1.48E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7599 98a -1.1006 5.73
96a -6.4942 98a -1.1006 84.52
96a -6.4942 100a -0.7349 1.07
97a -6.1284 99a -0.8965 2.5

7 singlet∆E (eV): 4.83Osc. strength : 1.23E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 98a -1.1006 1.99
88a -8.3746 99a -0.8965 1.44
90a -7.4101 100a -0.7349 2.79
96a -6.4942 98a -1.1006 1.77
96a -6.4942 100a -0.7349 6.35
97a -6.1284 101a -0.4906 78.84

8 singlet∆E (eV): 4.84Osc. strength : 6.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.4942 99a -0.8965 39.06
96a -6.4942 100a -0.7349 51.03
97a -6.1284 101a -0.4906 3.58

9 singlet∆E (eV): 4.93Osc. strength : 1.77E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7599 98a -1.1006 2.98
95a -6.6911 99a -0.8965 2.04
95a -6.6911 100a -0.7349 1.15
96a -6.4942 98a -1.1006 1.13
96a -6.4942 99a -0.8965 50.88
96a -6.4942 100a -0.7349 28.07
96a -6.4942 101a -0.4906 2.57
97a -6.1284 101a -0.4906 4.56
97a -6.1284 102a -0.3110 1.06

10 singlet∆E (eV): 4.99Osc. strength : 8.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 98a -1.1006 1.03
93a -6.7599 98a -1.1006 53.75
94a -6.7051 98a -1.1006 9.14
95a -6.6911 98a -1.1006 21.35
95a -6.6911 100a -0.7349 1.52
96a -6.4942 98a -1.1006 1.84
96a -6.4942 99a -0.8965 1.66
96a -6.4942 100a -0.7349 1.27
96a -6.4942 101a -0.4906 1.03
97a -6.1284 102a -0.3110 2.23

11 singlet∆E (eV): 5.01Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7599 98a -1.1006 2.71
93a -6.7599 100a -0.7349 1.44
94a -6.7051 100a -0.7349 2.05
95a -6.6911 99a -0.8965 1.27
95a -6.6911 100a -0.7349 9.64
96a -6.4942 101a -0.4906 1.88
97a -6.1284 101a -0.4906 1.99
97a -6.1284 102a -0.3110 71.68

12 singlet∆E (eV): 5.04Osc. strength : 1.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7599 99a -0.8965 2
94a -6.7051 99a -0.8965 2.68
94a -6.7051 100a -0.7349 13.05
95a -6.6911 99a -0.8965 5.28
95a -6.6911 100a -0.7349 32
95a -6.6911 101a -0.4906 5.37
96a -6.4942 99a -0.8965 1.63
96a -6.4942 100a -0.7349 4.41
96a -6.4942 101a -0.4906 6.76
97a -6.1284 102a -0.3110 19.89

13 singlet∆E (eV): 5.09Osc. strength : 1.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.0705 100a -0.7349 1
94a -6.7051 99a -0.8965 1.62
94a -6.7051 100a -0.7349 23.64
94a -6.7051 101a -0.4906 15.79
94a -6.7051 102a -0.3110 1.85
95a -6.6911 99a -0.8965 4.05
95a -6.6911 100a -0.7349 20.24
96a -6.4942 101a -0.4906 24.29
96a -6.4942 102a -0.3110 1.26

14 singlet∆E (eV): 5.13Osc. strength : 5.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7599 99a -0.8965 34.59
93a -6.7599 100a -0.7349 39.34
93a -6.7599 101a -0.4906 1.3
94a -6.7051 99a -0.8965 3.73
94a -6.7051 101a -0.4906 1.57
95a -6.6911 99a -0.8965 4.24
95a -6.6911 100a -0.7349 4.98
95a -6.6911 101a -0.4906 4.54

15 singlet∆E (eV): 5.14Osc. strength : 6.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2198 100a -0.7349 2.14
92a -7.0705 100a -0.7349 1.57
93a -6.7599 100a -0.7349 2.11
94a -6.7051 99a -0.8965 3.93
94a -6.7051 100a -0.7349 21.75
94a -6.7051 101a -0.4906 3.43
95a -6.6911 101a -0.4906 11.2
96a -6.4942 100a -0.7349 1.19
96a -6.4942 101a -0.4906 44.97
96a -6.4942 102a -0.3110 1.67

16 singlet∆E (eV): 5.19Osc. strength : 2.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7599 100a -0.7349 4.56
96a -6.4942 104a 0.1033 3.02
97a -6.1284 103a -0.1331 84.12

17 singlet∆E (eV): 5.21Osc. strength : 8.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.0705 98a -1.1006 2.29
92a -7.0705 100a -0.7349 1.8
93a -6.7599 99a -0.8965 14.99
93a -6.7599 100a -0.7349 35.05
93a -6.7599 101a -0.4906 1.71
94a -6.7051 99a -0.8965 6.2
94a -6.7051 100a -0.7349 2.91
95a -6.6911 98a -1.1006 1.32
95a -6.6911 99a -0.8965 17.86
95a -6.6911 100a -0.7349 3.31

18 singlet∆E (eV): 5.28Osc. strength : 8.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.0705 98a -1.1006 1.36
94a -6.7051 98a -1.1006 32.72
94a -6.7051 99a -0.8965 41.48
94a -6.7051 100a -0.7349 2.85
94a -6.7051 101a -0.4906 1.06
95a -6.6911 98a -1.1006 9.94
95a -6.6911 99a -0.8965 7.61

19 singlet∆E (eV): 5.29Osc. strength : 4.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.0705 98a -1.1006 26.67
93a -6.7599 98a -1.1006 12.71
93a -6.7599 99a -0.8965 13.87
93a -6.7599 100a -0.7349 1.51
94a -6.7051 98a -1.1006 4.56
94a -6.7051 99a -0.8965 1.04
95a -6.6911 98a -1.1006 11.45
95a -6.6911 99a -0.8965 22.46
95a -6.6911 100a -0.7349 1.25

20 singlet∆E (eV): 5.32Osc. strength : 8.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 99a -0.8965 1.91
92a -7.0705 98a -1.1006 58.98
92a -7.0705 99a -0.8965 1.11
93a -6.7599 98a -1.1006 2.7
93a -6.7599 99a -0.8965 18.37
93a -6.7599 100a -0.7349 2
94a -6.7051 99a -0.8965 1.12
95a -6.6911 98a -1.1006 6.21
95a -6.6911 99a -0.8965 2.85

21 singlet∆E (eV): 5.37Osc. strength : 6.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2198 100a -0.7349 2.34
92a -7.0705 100a -0.7349 4.61
92a -7.0705 101a -0.4906 1.04
93a -6.7599 101a -0.4906 44.96
93a -6.7599 102a -0.3110 2.32
94a -6.7051 100a -0.7349 1.74
94a -6.7051 101a -0.4906 8.09
95a -6.6911 100a -0.7349 2.3
95a -6.6911 101a -0.4906 17.82
96a -6.4942 101a -0.4906 3.22

22 singlet∆E (eV): 5.40Osc. strength : 2.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7599 102a -0.3110 1.08
93a -6.7599 103a -0.1331 1.98
95a -6.6911 103a -0.1331 2.06
96a -6.4942 102a -0.3110 5.75
96a -6.4942 103a -0.1331 21.83
97a -6.1284 104a 0.1033 57.72

23 singlet∆E (eV): 5.43Osc. strength : 1.99E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 99a -0.8965 5.95
91a -7.2198 98a -1.1006 84.06
92a -7.0705 98a -1.1006 1.67

24 singlet∆E (eV): 5.48Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 102a -0.3110 2.91
92a -7.0705 100a -0.7349 1.52
93a -6.7599 102a -0.3110 4.21
95a -6.6911 102a -0.3110 4.33
96a -6.4942 101a -0.4906 3.71
96a -6.4942 102a -0.3110 68.22
96a -6.4942 103a -0.1331 2.99
97a -6.1284 104a 0.1033 4.23

25 singlet∆E (eV): 5.50Osc. strength : 4.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 98a -1.1006 16.78
91a -7.2198 99a -0.8965 2.89
91a -7.2198 100a -0.7349 1.93
92a -7.0705 98a -1.1006 2.46
92a -7.0705 99a -0.8965 62.88
92a -7.0705 100a -0.7349 4.33
95a -6.6911 101a -0.4906 1.73

26 singlet∆E (eV): 5.54Osc. strength : 4.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 98a -1.1006 23.31
91a -7.2198 99a -0.8965 20.86
91a -7.2198 100a -0.7349 2.08
92a -7.0705 99a -0.8965 2.25
92a -7.0705 100a -0.7349 40.58
94a -6.7051 101a -0.4906 1.55
96a -6.4942 102a -0.3110 2.07

27 singlet∆E (eV): 5.61Osc. strength : 3.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.0705 99a -0.8965 1.04
92a -7.0705 100a -0.7349 1.01
93a -6.7599 100a -0.7349 1.61
94a -6.7051 100a -0.7349 23.76
94a -6.7051 101a -0.4906 38.08
94a -6.7051 103a -0.1331 1.03
94a -6.7051 104a 0.1033 2.37
95a -6.6911 100a -0.7349 2.02
95a -6.6911 101a -0.4906 20.64
95a -6.6911 103a -0.1331 3.04

28 singlet∆E (eV): 5.62Osc. strength : 3.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 98a -1.1006 13.03
91a -7.2198 99a -0.8965 15.95
91a -7.2198 100a -0.7349 1.14
92a -7.0705 99a -0.8965 23.48
92a -7.0705 100a -0.7349 33.41
93a -6.7599 100a -0.7349 1.24
94a -6.7051 101a -0.4906 4.92

29 singlet∆E (eV): 5.63Osc. strength : 2.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.0705 100a -0.7349 1.59
93a -6.7599 101a -0.4906 4.83
93a -6.7599 103a -0.1331 2.68
93a -6.7599 104a 0.1033 5.05
94a -6.7051 101a -0.4906 9.33
94a -6.7051 103a -0.1331 1.98
94a -6.7051 104a 0.1033 4.22
95a -6.6911 100a -0.7349 3.21
95a -6.6911 101a -0.4906 2.24
95a -6.6911 102a -0.3110 3.99

30 singlet∆E (eV): 5.65Osc. strength : 6.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7599 100a -0.7349 1.05
93a -6.7599 101a -0.4906 4
93a -6.7599 103a -0.1331 1.39
94a -6.7051 100a -0.7349 1.26
94a -6.7051 102a -0.3110 2.67
94a -6.7051 103a -0.1331 35.81
94a -6.7051 104a 0.1033 21.15
94a -6.7051 105a 0.3006 2.65
94a -6.7051 106a 0.3525 1.48
94a -6.7051 108a 0.6608 1.39

31 singlet∆E (eV): 5.66Osc. strength : 2.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.0705 100a -0.7349 1.88
93a -6.7599 100a -0.7349 3.47
93a -6.7599 101a -0.4906 26.88
94a -6.7051 101a -0.4906 8.43
94a -6.7051 102a -0.3110 1.2
94a -6.7051 103a -0.1331 7.48
95a -6.6911 100a -0.7349 10.01
95a -6.6911 101a -0.4906 17.2
95a -6.6911 103a -0.1331 1.8
95a -6.6911 104a 0.1033 4.32

32 singlet∆E (eV): 5.70Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7599 102a -0.3110 4.15
93a -6.7599 103a -0.1331 13.42
93a -6.7599 104a 0.1033 1.55
94a -6.7051 104a 0.1033 2.44
95a -6.6911 103a -0.1331 7.18
95a -6.6911 104a 0.1033 5.26
95a -6.6911 106a 0.3525 1.05
96a -6.4942 103a -0.1331 29
96a -6.4942 105a 0.3006 1.64
96a -6.4942 106a 0.3525 1.87

33 singlet∆E (eV): 5.71Osc. strength : 2.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 98a -1.1006 18.96
91a -7.2198 99a -0.8965 28
91a -7.2198 100a -0.7349 31.16
92a -7.0705 99a -0.8965 2.53
93a -6.7599 101a -0.4906 1.84
95a -6.6911 101a -0.4906 1.41
97a -6.1284 105a 0.3006 1.18
97a -6.1284 106a 0.3525 1.94

34 singlet∆E (eV): 5.73Osc. strength : 5.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 98a -1.1006 1.12
91a -7.2198 99a -0.8965 2.69
93a -6.7599 103a -0.1331 2.49
96a -6.4942 103a -0.1331 4.92
96a -6.4942 104a 0.1033 1.57
97a -6.1284 105a 0.3006 28.78
97a -6.1284 106a 0.3525 47.27

35 singlet∆E (eV): 5.78Osc. strength : 2.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 98a -1.1006 11.76
90a -7.4101 99a -0.8965 1.03
91a -7.2198 99a -0.8965 17.41
91a -7.2198 100a -0.7349 22.47
91a -7.2198 101a -0.4906 1.18
92a -7.0705 101a -0.4906 9.45
93a -6.7599 102a -0.3110 3.6
94a -6.7051 102a -0.3110 1.52
95a -6.6911 102a -0.3110 4.16
97a -6.1284 104a 0.1033 1.11

36 singlet∆E (eV): 5.78Osc. strength : 7.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 98a -1.1006 3.59
90a -7.4101 99a -0.8965 1.18
91a -7.2198 99a -0.8965 2.28
91a -7.2198 100a -0.7349 18.36
91a -7.2198 102a -0.3110 1.45
92a -7.0705 101a -0.4906 16.63
92a -7.0705 102a -0.3110 5.42
93a -6.7599 101a -0.4906 1.82
93a -6.7599 102a -0.3110 6.09
94a -6.7051 102a -0.3110 3.4

37 singlet∆E (eV): 5.79Osc. strength : 4.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 98a -1.1006 3.01
90a -7.4101 99a -0.8965 5.47
91a -7.2198 99a -0.8965 4.38
91a -7.2198 100a -0.7349 5.49
91a -7.2198 103a -0.1331 2.07
92a -7.0705 101a -0.4906 3.15
92a -7.0705 103a -0.1331 2.41
93a -6.7599 104a 0.1033 1.15
95a -6.6911 104a 0.1033 1.37
96a -6.4942 103a -0.1331 2.04

38 singlet∆E (eV): 5.81Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.3241 100a -0.7349 2.28
91a -7.2198 100a -0.7349 2.06
91a -7.2198 101a -0.4906 4.37
92a -7.0705 101a -0.4906 48.81
92a -7.0705 102a -0.3110 4.61
93a -6.7599 101a -0.4906 1.12
93a -6.7599 102a -0.3110 3.25
94a -6.7051 102a -0.3110 2.28
95a -6.6911 101a -0.4906 2.48
95a -6.6911 102a -0.3110 13.22

39 singlet∆E (eV): 5.84Osc. strength : 4.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 99a -0.8965 74.72
91a -7.2198 98a -1.1006 6.82
91a -7.2198 101a -0.4906 1.4
92a -7.0705 98a -1.1006 1.35
96a -6.4942 104a 0.1033 3.58
97a -6.1284 105a 0.3006 1.93
97a -6.1284 106a 0.3525 1.34

40 singlet∆E (eV): 5.86Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2198 102a -0.3110 1.03
92a -7.0705 102a -0.3110 4.9
93a -6.7599 102a -0.3110 1.45
93a -6.7599 103a -0.1331 23.96
93a -6.7599 105a 0.3006 1.71
93a -6.7599 106a 0.3525 2.14
94a -6.7051 103a -0.1331 3.97
95a -6.6911 103a -0.1331 13.11
96a -6.4942 103a -0.1331 4.42
96a -6.4942 104a 0.1033 5.14

41 singlet∆E (eV): 5.89Osc. strength : 5.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2198 103a -0.1331 2.53
92a -7.0705 103a -0.1331 1.06
93a -6.7599 103a -0.1331 4.57
93a -6.7599 107a 0.5333 1.46
95a -6.6911 103a -0.1331 1.16
95a -6.6911 104a 0.1033 1.77
96a -6.4942 103a -0.1331 1.28
96a -6.4942 104a 0.1033 31.47
96a -6.4942 107a 0.5333 2.4
97a -6.1284 104a 0.1033 1.12

42 singlet∆E (eV): 5.89Osc. strength : 3.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.0705 102a -0.3110 2.29
93a -6.7599 102a -0.3110 1.15
94a -6.7051 101a -0.4906 3.52
94a -6.7051 102a -0.3110 58.62
94a -6.7051 103a -0.1331 1.97
95a -6.6911 102a -0.3110 26.3

43 singlet∆E (eV): 5.92Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.3241 100a -0.7349 1.34
91a -7.2198 102a -0.3110 1.42
92a -7.0705 102a -0.3110 9.1
93a -6.7599 101a -0.4906 1.24
93a -6.7599 102a -0.3110 36.31
94a -6.7051 102a -0.3110 20.19
95a -6.6911 102a -0.3110 18.17
95a -6.6911 103a -0.1331 1.19

44 singlet∆E (eV): 5.95Osc. strength : 2.35E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 98a -1.1006 4.76
87a -8.4047 99a -0.8965 1.45
88a -8.3746 99a -0.8965 4.27
89a -8.3241 98a -1.1006 5.32
89a -8.3241 100a -0.7349 4.04
89a -8.3241 101a -0.4906 2.19
90a -7.4101 100a -0.7349 54.22
91a -7.2198 101a -0.4906 1.35
92a -7.0705 102a -0.3110 8.08

45 singlet∆E (eV): 5.96Osc. strength : 2.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.3241 100a -0.7349 1.97
90a -7.4101 100a -0.7349 1.23
91a -7.2198 102a -0.3110 1.53
92a -7.0705 102a -0.3110 9.71
92a -7.0705 103a -0.1331 1.34
93a -6.7599 102a -0.3110 8.26
93a -6.7599 104a 0.1033 5.89
93a -6.7599 105a 0.3006 1.95
93a -6.7599 107a 0.5333 6.65
94a -6.7051 104a 0.1033 1.08

46 singlet∆E (eV): 5.98Osc. strength : 4.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4047 100a -0.7349 2.19
89a -8.3241 98a -1.1006 4.04
89a -8.3241 100a -0.7349 11.58
89a -8.3241 101a -0.4906 7.49
89a -8.3241 102a -0.3110 1.12
92a -7.0705 101a -0.4906 1
92a -7.0705 102a -0.3110 6.8
93a -6.7599 102a -0.3110 10.32
93a -6.7599 103a -0.1331 5.98
93a -6.7599 104a 0.1033 4.07

47 singlet∆E (eV): 6.00Osc. strength : 2.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 98a -1.1006 1.81
87a -8.4047 100a -0.7349 4.57
89a -8.3241 98a -1.1006 5.06
89a -8.3241 100a -0.7349 15.37
89a -8.3241 101a -0.4906 11.87
89a -8.3241 102a -0.3110 1.64
90a -7.4101 100a -0.7349 17.4
90a -7.4101 101a -0.4906 1.25
91a -7.2198 100a -0.7349 1.2
92a -7.0705 101a -0.4906 1.92

48 singlet∆E (eV): 6.03Osc. strength : 2.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4047 98a -1.1006 8.09
87a -8.4047 100a -0.7349 34.33
87a -8.4047 101a -0.4906 13.3
88a -8.3746 98a -1.1006 1.67
88a -8.3746 100a -0.7349 5.57
88a -8.3746 101a -0.4906 1.88
89a -8.3241 98a -1.1006 1.93
89a -8.3241 100a -0.7349 8.07
89a -8.3241 101a -0.4906 2.91
92a -7.0705 100a -0.7349 1.05

49 singlet∆E (eV): 6.03Osc. strength : 8.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4047 100a -0.7349 1.07
90a -7.4101 100a -0.7349 3.96
91a -7.2198 101a -0.4906 5.66
92a -7.0705 102a -0.3110 1.78
93a -6.7599 103a -0.1331 3.43
93a -6.7599 105a 0.3006 1.27
95a -6.6911 103a -0.1331 1.04
96a -6.4942 107a 0.5333 2.62
97a -6.1284 105a 0.3006 2.25
97a -6.1284 106a 0.3525 1.68

50 singlet∆E (eV): 6.06Osc. strength : 5.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 98a -1.1006 2.91
88a -8.3746 99a -0.8965 1.75
89a -8.3241 100a -0.7349 1.79
90a -7.4101 100a -0.7349 2.35
91a -7.2198 101a -0.4906 69.81
91a -7.2198 102a -0.3110 1.75
92a -7.0705 101a -0.4906 3.07
92a -7.0705 102a -0.3110 1.08
96a -6.4942 106a 0.3525 1.02
97a -6.1284 107a 0.5333 3.91

51 singlet∆E (eV): 6.08Osc. strength : 6.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 103a -0.1331 1.72
92a -7.0705 102a -0.3110 4.51
93a -6.7599 105a 0.3006 1.81
95a -6.6911 106a 0.3525 1.09
96a -6.4942 104a 0.1033 8.82
96a -6.4942 105a 0.3006 1.04
96a -6.4942 106a 0.3525 25.81
97a -6.1284 107a 0.5333 1.56
97a -6.1284 108a 0.6608 22.92
97a -6.1284 109a 0.7818 10.91

52 singlet∆E (eV): 6.14Osc. strength : 9.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 101a -0.4906 4.28
90a -7.4101 103a -0.1331 2.77
91a -7.2198 104a 0.1033 1.95
92a -7.0705 103a -0.1331 2.05
92a -7.0705 104a 0.1033 1.47
93a -6.7599 104a 0.1033 3.25
93a -6.7599 105a 0.3006 2.52
93a -6.7599 106a 0.3525 2.85
94a -6.7051 103a -0.1331 1.01
94a -6.7051 104a 0.1033 1.65

53 singlet∆E (eV): 6.15Osc. strength : 4.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 99a -0.8965 1.78
87a -8.4047 98a -1.1006 1.12
88a -8.3746 98a -1.1006 6.48
90a -7.4101 101a -0.4906 64.67
90a -7.4101 102a -0.3110 1.13
91a -7.2198 100a -0.7349 2.1
92a -7.0705 103a -0.1331 2.2
96a -6.4942 105a 0.3006 4.01

54 singlet∆E (eV): 6.17Osc. strength : 9.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 101a -0.4906 5.88
90a -7.4101 103a -0.1331 2.76
91a -7.2198 104a 0.1033 1.78
92a -7.0705 103a -0.1331 3.9
92a -7.0705 105a 0.3006 1.6
93a -6.7599 103a -0.1331 5.53
93a -6.7599 107a 0.5333 1.3
95a -6.6911 104a 0.1033 1.27
96a -6.4942 105a 0.3006 10.69
96a -6.4942 106a 0.3525 12.22

55 singlet∆E (eV): 6.20Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 103a -0.1331 2.95
91a -7.2198 103a -0.1331 1.18
91a -7.2198 104a 0.1033 1.44
91a -7.2198 105a 0.3006 1.09
92a -7.0705 102a -0.3110 2.58
92a -7.0705 103a -0.1331 34.94
92a -7.0705 104a 0.1033 1.28
92a -7.0705 105a 0.3006 1.86
92a -7.0705 106a 0.3525 1.1
92a -7.0705 107a 0.5333 2.04

56 singlet∆E (eV): 6.22Osc. strength : 4.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 98a -1.1006 1.15
87a -8.4047 98a -1.1006 2.36
87a -8.4047 99a -0.8965 4.06
87a -8.4047 100a -0.7349 1.8
89a -8.3241 98a -1.1006 40.42
89a -8.3241 99a -0.8965 23.31
89a -8.3241 100a -0.7349 3.17
89a -8.3241 101a -0.4906 5.4
97a -6.1284 109a 0.7818 1.3
97a -6.1284 112a 0.9573 1.12

57 singlet∆E (eV): 6.22Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4047 98a -1.1006 1.01
89a -8.3241 99a -0.8965 1.13
91a -7.2198 102a -0.3110 1.34
91a -7.2198 103a -0.1331 2.6
92a -7.0705 103a -0.1331 10.49
92a -7.0705 105a 0.3006 2.18
93a -6.7599 105a 0.3006 2.6
93a -6.7599 107a 0.5333 1.49
94a -6.7051 104a 0.1033 8.22
94a -6.7051 105a 0.3006 1.1

58 singlet∆E (eV): 6.23Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2198 102a -0.3110 4.98
91a -7.2198 103a -0.1331 2.23
92a -7.0705 102a -0.3110 1.46
92a -7.0705 103a -0.1331 1.89
93a -6.7599 103a -0.1331 2.58
94a -6.7051 103a -0.1331 28.08
94a -6.7051 104a 0.1033 16.55
94a -6.7051 108a 0.6608 4.72
94a -6.7051 109a 0.7818 1.55
94a -6.7051 110a 0.8293 1.07

59 singlet∆E (eV): 6.24Osc. strength : 5.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.3241 98a -1.1006 2.24
91a -7.2198 102a -0.3110 10.29
92a -7.0705 102a -0.3110 3.07
92a -7.0705 103a -0.1331 1.55
93a -6.7599 103a -0.1331 6.29
94a -6.7051 103a -0.1331 2.46
94a -6.7051 104a 0.1033 8.93
95a -6.6911 103a -0.1331 4.73
95a -6.6911 104a 0.1033 1.94
95a -6.6911 108a 0.6608 3.62

60 singlet∆E (eV): 6.25Osc. strength : 3.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.3241 98a -1.1006 1.09
89a -8.3241 99a -0.8965 1.33
91a -7.2198 102a -0.3110 28.06
92a -7.0705 102a -0.3110 7.78
92a -7.0705 103a -0.1331 3.66
93a -6.7599 103a -0.1331 4.98
94a -6.7051 103a -0.1331 2.61
95a -6.6911 103a -0.1331 2.37
95a -6.6911 104a 0.1033 9.55
95a -6.6911 106a 0.3525 2.09

61 singlet∆E (eV): 6.26Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.3241 98a -1.1006 1.53
91a -7.2198 103a -0.1331 3.42
92a -7.0705 103a -0.1331 1.9
93a -6.7599 103a -0.1331 7.09
93a -6.7599 104a 0.1033 12.07
93a -6.7599 105a 0.3006 3.36
93a -6.7599 108a 0.6608 1.89
95a -6.6911 103a -0.1331 6.37
95a -6.6911 104a 0.1033 4.23
95a -6.6911 106a 0.3525 1.1

62 singlet∆E (eV): 6.27Osc. strength : 8.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4047 98a -1.1006 17.74
87a -8.4047 99a -0.8965 6.02
87a -8.4047 100a -0.7349 1.31
87a -8.4047 101a -0.4906 1.31
88a -8.3746 98a -1.1006 4.64
88a -8.3746 99a -0.8965 1.87
89a -8.3241 99a -0.8965 5.55
90a -7.4101 103a -0.1331 1.67
91a -7.2198 103a -0.1331 1.02
91a -7.2198 104a 0.1033 1.38

63 singlet∆E (eV): 6.29Osc. strength : 8.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4047 98a -1.1006 14.42
87a -8.4047 99a -0.8965 7.65
87a -8.4047 100a -0.7349 2.46
87a -8.4047 101a -0.4906 1.37
88a -8.3746 98a -1.1006 6.03
88a -8.3746 99a -0.8965 1.72
89a -8.3241 98a -1.1006 2.85
89a -8.3241 99a -0.8965 2.08
91a -7.2198 102a -0.3110 10.84
92a -7.0705 107a 0.5333 1.16

64 singlet∆E (eV): 6.29Osc. strength : 7.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4047 98a -1.1006 3.42
87a -8.4047 99a -0.8965 1.97
88a -8.3746 98a -1.1006 2.32
91a -7.2198 102a -0.3110 16.1
91a -7.2198 103a -0.1331 5.77
93a -6.7599 104a 0.1033 3.47
93a -6.7599 105a 0.3006 1.03
95a -6.6911 106a 0.3525 1.13
96a -6.4942 105a 0.3006 5.11
96a -6.4942 106a 0.3525 5.13

65 singlet∆E (eV): 6.30Osc. strength : 3.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4047 98a -1.1006 1.14
91a -7.2198 107a 0.5333 1.25
92a -7.0705 103a -0.1331 1.31
92a -7.0705 104a 0.1033 1.18
92a -7.0705 107a 0.5333 4.09
93a -6.7599 104a 0.1033 18.77
93a -6.7599 106a 0.3525 1.48
94a -6.7051 104a 0.1033 2.16
94a -6.7051 105a 0.3006 1.06
95a -6.6911 104a 0.1033 3.06

66 singlet∆E (eV): 6.32Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4047 98a -1.1006 1.02
90a -7.4101 102a -0.3110 7.07
90a -7.4101 103a -0.1331 10.02
90a -7.4101 104a 0.1033 1.14
91a -7.2198 102a -0.3110 2.34
91a -7.2198 103a -0.1331 4.57
91a -7.2198 104a 0.1033 5.79
92a -7.0705 104a 0.1033 2.24
92a -7.0705 107a 0.5333 1.38
93a -6.7599 104a 0.1033 2.69

67 singlet∆E (eV): 6.33Osc. strength : 6.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 102a -0.3110 6.95
90a -7.4101 103a -0.1331 3.16
90a -7.4101 104a 0.1033 1.51
91a -7.2198 102a -0.3110 3.08
91a -7.2198 103a -0.1331 10.84
91a -7.2198 107a 0.5333 1.24
92a -7.0705 103a -0.1331 2.7
92a -7.0705 104a 0.1033 5.3
92a -7.0705 105a 0.3006 2.2
92a -7.0705 107a 0.5333 2.4

68 singlet∆E (eV): 6.36Osc. strength : 4.24E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.3746 98a -1.1006 1.53
90a -7.4101 102a -0.3110 1.12
91a -7.2198 103a -0.1331 2.63
91a -7.2198 104a 0.1033 1.29
91a -7.2198 105a 0.3006 1.36
91a -7.2198 107a 0.5333 4.85
92a -7.0705 104a 0.1033 8.31
92a -7.0705 105a 0.3006 1.97
92a -7.0705 106a 0.3525 2.11
92a -7.0705 107a 0.5333 16.22

69 singlet∆E (eV): 6.36Osc. strength : 7.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 102a -0.3110 1.06
90a -7.4101 103a -0.1331 1.22
90a -7.4101 104a 0.1033 3.28
91a -7.2198 103a -0.1331 23.73
92a -7.0705 103a -0.1331 3.52
92a -7.0705 104a 0.1033 2.56
92a -7.0705 107a 0.5333 1.49
93a -6.7599 104a 0.1033 5.36
94a -6.7051 105a 0.3006 8.35
94a -6.7051 106a 0.3525 1.86

70 singlet∆E (eV): 6.37Osc. strength : 3.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 102a -0.3110 4.8
93a -6.7599 104a 0.1033 2.06
93a -6.7599 106a 0.3525 1.01
94a -6.7051 104a 0.1033 3.8
94a -6.7051 105a 0.3006 1.77
94a -6.7051 107a 0.5333 1.07
94a -6.7051 108a 0.6608 8.12
94a -6.7051 110a 0.8293 2.76
94a -6.7051 111a 0.9488 4.96
94a -6.7051 112a 0.9573 2.89

71 singlet∆E (eV): 6.38Osc. strength : 1.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 102a -0.3110 4.16
93a -6.7599 104a 0.1033 6.44
93a -6.7599 106a 0.3525 1.28
93a -6.7599 110a 0.8293 2.97
93a -6.7599 112a 0.9573 1.72
94a -6.7051 104a 0.1033 4.17
94a -6.7051 105a 0.3006 6.52
94a -6.7051 106a 0.3525 2.44
94a -6.7051 110a 0.8293 3.61
94a -6.7051 112a 0.9573 3.49

72 singlet∆E (eV): 6.40Osc. strength : 4.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.3746 98a -1.1006 3.6
90a -7.4101 101a -0.4906 4.51
90a -7.4101 102a -0.3110 56.63
90a -7.4101 103a -0.1331 5.91
91a -7.2198 104a 0.1033 1.82
92a -7.0705 104a 0.1033 1.07
93a -6.7599 102a -0.3110 1.11
94a -6.7051 104a 0.1033 1.21
96a -6.4942 102a -0.3110 1.6
96a -6.4942 108a 0.6608 1.68

73 singlet∆E (eV): 6.41Osc. strength : 1.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.3746 98a -1.1006 1.03
90a -7.4101 102a -0.3110 1.18
92a -7.0705 104a 0.1033 1.09
93a -6.7599 104a 0.1033 3.81
93a -6.7599 110a 0.8293 1.51
93a -6.7599 112a 0.9573 3
93a -6.7599 114a 1.0797 2.43
94a -6.7051 105a 0.3006 2.62
94a -6.7051 107a 0.5333 1.27
94a -6.7051 109a 0.7818 1.26

74 singlet∆E (eV): 6.42Osc. strength : 4.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4047 98a -1.1006 1.46
88a -8.3746 98a -1.1006 7.8
90a -7.4101 101a -0.4906 1.42
91a -7.2198 104a 0.1033 1.27
92a -7.0705 105a 0.3006 1.66
92a -7.0705 107a 0.5333 1.83
93a -6.7599 105a 0.3006 1.14
93a -6.7599 107a 0.5333 1.31
94a -6.7051 105a 0.3006 8.25
94a -6.7051 106a 0.3525 6.17

75 singlet∆E (eV): 6.44Osc. strength : 6.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4047 98a -1.1006 1.34
88a -8.3746 98a -1.1006 8.89
90a -7.4101 101a -0.4906 1.79
90a -7.4101 102a -0.3110 1.59
90a -7.4101 103a -0.1331 4.8
91a -7.2198 104a 0.1033 3.02
92a -7.0705 105a 0.3006 1.76
92a -7.0705 107a 0.5333 1.91
93a -6.7599 105a 0.3006 1.1
93a -6.7599 106a 0.3525 6.89

76 singlet∆E (eV): 6.45Osc. strength : 8.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.3746 98a -1.1006 5.61
90a -7.4101 101a -0.4906 1.29
91a -7.2198 102a -0.3110 1.14
91a -7.2198 103a -0.1331 2.93
92a -7.0705 105a 0.3006 1.11
93a -6.7599 105a 0.3006 41.82
93a -6.7599 106a 0.3525 12.71
93a -6.7599 107a 0.5333 4.29
95a -6.6911 109a 0.7818 1.15
96a -6.4942 105a 0.3006 1.66

77 singlet∆E (eV): 6.46Osc. strength : 5.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 99a -0.8965 1.15
87a -8.4047 98a -1.1006 2.93
88a -8.3746 98a -1.1006 20.06
89a -8.3241 99a -0.8965 1.1
90a -7.4101 101a -0.4906 3.28
90a -7.4101 102a -0.3110 4.1
93a -6.7599 105a 0.3006 2.36
93a -6.7599 106a 0.3525 11.88
94a -6.7051 106a 0.3525 1.24
95a -6.6911 106a 0.3525 7.51

78 singlet∆E (eV): 6.48Osc. strength : 9.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7599 105a 0.3006 3.71
93a -6.7599 106a 0.3525 3.89
94a -6.7051 105a 0.3006 6.58
95a -6.6911 106a 0.3525 3.86
96a -6.4942 105a 0.3006 3.52
96a -6.4942 106a 0.3525 2.73
96a -6.4942 108a 0.6608 1.39
96a -6.4942 111a 0.9488 1.01
96a -6.4942 113a 1.0226 1.54
97a -6.1284 110a 0.8293 8.6

79 singlet∆E (eV): 6.51Osc. strength : 1.02E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7599 107a 0.5333 1.18
94a -6.7051 104a 0.1033 3.8
94a -6.7051 105a 0.3006 16.58
94a -6.7051 106a 0.3525 16.6
94a -6.7051 108a 0.6608 1.34
94a -6.7051 112a 0.9573 5.84
94a -6.7051 114a 1.0797 1.75
95a -6.6911 105a 0.3006 11.77
95a -6.6911 106a 0.3525 21.91
95a -6.6911 109a 0.7818 1.41

80 singlet∆E (eV): 6.53Osc. strength : 2.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7599 104a 0.1033 1.15
93a -6.7599 105a 0.3006 3.19
93a -6.7599 106a 0.3525 13.71
93a -6.7599 107a 0.5333 9.41
94a -6.7051 105a 0.3006 6.39
94a -6.7051 106a 0.3525 16.51
95a -6.6911 104a 0.1033 2.38
95a -6.6911 105a 0.3006 1.26
95a -6.6911 106a 0.3525 4.76
95a -6.6911 107a 0.5333 2.88

81 singlet∆E (eV): 6.54Osc. strength : 2.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.3746 98a -1.1006 4.12
91a -7.2198 103a -0.1331 1.82
92a -7.0705 104a 0.1033 1.6
92a -7.0705 107a 0.5333 1.24
93a -6.7599 105a 0.3006 1.15
93a -6.7599 106a 0.3525 8.28
93a -6.7599 107a 0.5333 1.65
94a -6.7051 107a 0.5333 2.37
95a -6.6911 106a 0.3525 3.81
95a -6.6911 107a 0.5333 10.93

82 singlet∆E (eV): 6.56Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.3746 98a -1.1006 1.71
90a -7.4101 103a -0.1331 4.67
92a -7.0705 104a 0.1033 4.43
93a -6.7599 106a 0.3525 2.25
93a -6.7599 107a 0.5333 2.59
93a -6.7599 108a 0.6608 1.19
93a -6.7599 109a 0.7818 1.04
96a -6.4942 107a 0.5333 1.07
96a -6.4942 108a 0.6608 47.55
96a -6.4942 109a 0.7818 2.39

83 singlet∆E (eV): 6.59Osc. strength : 5.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2198 105a 0.3006 1.74
91a -7.2198 106a 0.3525 1.33
92a -7.0705 104a 0.1033 2.52
92a -7.0705 106a 0.3525 3.68
93a -6.7599 107a 0.5333 4.99
93a -6.7599 108a 0.6608 2.99
95a -6.6911 107a 0.5333 2.32
95a -6.6911 108a 0.6608 1.55
96a -6.4942 107a 0.5333 5.67
96a -6.4942 109a 0.7818 24.13

84 singlet∆E (eV): 6.63Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 103a -0.1331 5.39
91a -7.2198 103a -0.1331 3.05
91a -7.2198 104a 0.1033 4.71
91a -7.2198 105a 0.3006 3.81
91a -7.2198 106a 0.3525 2.64
92a -7.0705 103a -0.1331 4.3
92a -7.0705 104a 0.1033 16.82
92a -7.0705 105a 0.3006 16.07
92a -7.0705 106a 0.3525 6.9
92a -7.0705 110a 0.8293 1.9

85 singlet∆E (eV): 6.66Osc. strength : 3.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 98a -1.1006 1.08
88a -8.3746 99a -0.8965 1.21
89a -8.3241 99a -0.8965 1.09
90a -7.4101 103a -0.1331 4.61
91a -7.2198 104a 0.1033 1.64
92a -7.0705 104a 0.1033 16.33
93a -6.7599 107a 0.5333 1.72
96a -6.4942 107a 0.5333 3.7
96a -6.4942 112a 0.9573 1.45
96a -6.4942 113a 1.0226 1.44

86 singlet∆E (eV): 6.68Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4047 98a -1.1006 8.54
87a -8.4047 99a -0.8965 2.92
88a -8.3746 99a -0.8965 1.23
89a -8.3241 98a -1.1006 9.78
89a -8.3241 99a -0.8965 29.22
89a -8.3241 101a -0.4906 2.54
90a -7.4101 103a -0.1331 5.9
92a -7.0705 103a -0.1331 1.47
92a -7.0705 104a 0.1033 1.73
92a -7.0705 105a 0.3006 4.11

87 singlet∆E (eV): 6.68Osc. strength : 7.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4047 98a -1.1006 6.05
89a -8.3241 98a -1.1006 8.34
89a -8.3241 99a -0.8965 23.55
89a -8.3241 101a -0.4906 1.28
90a -7.4101 103a -0.1331 4.55
91a -7.2198 103a -0.1331 1.33
91a -7.2198 104a 0.1033 1.22
92a -7.0705 103a -0.1331 1.95
92a -7.0705 105a 0.3006 5.92
92a -7.0705 106a 0.3525 4.39

88 singlet∆E (eV): 6.70Osc. strength : 7.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 98a -1.1006 1.29
88a -8.3746 99a -0.8965 2.71
88a -8.3746 100a -0.7349 1.27
91a -7.2198 103a -0.1331 2.6
91a -7.2198 107a 0.5333 1.31
92a -7.0705 103a -0.1331 3.05
92a -7.0705 104a 0.1033 13.16
92a -7.0705 105a 0.3006 6.09
92a -7.0705 107a 0.5333 9.49
92a -7.0705 114a 1.0797 1.77

89 singlet∆E (eV): 6.71Osc. strength : 2.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.3746 100a -0.7349 1.13
90a -7.4101 103a -0.1331 3.09
92a -7.0705 104a 0.1033 1.09
92a -7.0705 106a 0.3525 3.08
92a -7.0705 107a 0.5333 1.07
93a -6.7599 105a 0.3006 7.43
93a -6.7599 107a 0.5333 6.03
93a -6.7599 108a 0.6608 2.39
94a -6.7051 105a 0.3006 1.45
95a -6.6911 105a 0.3006 6.18

90 singlet∆E (eV): 6.72Osc. strength : 1.15E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 98a -1.1006 2.43
87a -8.4047 98a -1.1006 1.21
87a -8.4047 99a -0.8965 5
88a -8.3746 99a -0.8965 1.1
92a -7.0705 104a 0.1033 4.13
92a -7.0705 105a 0.3006 1.02
92a -7.0705 106a 0.3525 8.21
93a -6.7599 105a 0.3006 1.63
93a -6.7599 108a 0.6608 1.24
93a -6.7599 109a 0.7818 1.11

91 singlet∆E (eV): 6.73Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4047 98a -1.1006 12.43
87a -8.4047 99a -0.8965 41.25
87a -8.4047 101a -0.4906 3.33
88a -8.3746 98a -1.1006 1.43
88a -8.3746 99a -0.8965 6.88
89a -8.3241 98a -1.1006 4.01
89a -8.3241 99a -0.8965 1.03
89a -8.3241 101a -0.4906 1.67
92a -7.0705 105a 0.3006 4.28
92a -7.0705 106a 0.3525 5.85

92 singlet∆E (eV): 6.73Osc. strength : 2.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4047 98a -1.1006 3.52
87a -8.4047 99a -0.8965 12.01
88a -8.3746 99a -0.8965 1.52
89a -8.3241 98a -1.1006 1.63
91a -7.2198 106a 0.3525 1.16
92a -7.0705 105a 0.3006 18.22
92a -7.0705 106a 0.3525 31.06
92a -7.0705 110a 0.8293 1.57
93a -6.7599 108a 0.6608 1.33
96a -6.4942 108a 0.6608 1.45

93 singlet∆E (eV): 6.75Osc. strength : 2.56E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 98a -1.1006 3.86
87a -8.4047 99a -0.8965 1.54
88a -8.3746 99a -0.8965 8.32
88a -8.3746 100a -0.7349 6.03
90a -7.4101 100a -0.7349 1.4
90a -7.4101 103a -0.1331 4.11
91a -7.2198 104a 0.1033 3.11
92a -7.0705 105a 0.3006 1.07
92a -7.0705 106a 0.3525 1.44
93a -6.7599 105a 0.3006 2.85

94 singlet∆E (eV): 6.76Osc. strength : 5.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.3746 99a -0.8965 2.81
88a -8.3746 100a -0.7349 8.37
90a -7.4101 104a 0.1033 1.03
92a -7.0705 106a 0.3525 1.18
92a -7.0705 107a 0.5333 1.58
93a -6.7599 107a 0.5333 6.36
93a -6.7599 109a 0.7818 1.95
93a -6.7599 111a 0.9488 1.78
94a -6.7051 105a 0.3006 1.73
94a -6.7051 106a 0.3525 1.34

95 singlet∆E (eV): 6.78Osc. strength : 5.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 98a -1.1006 4.94
88a -8.3746 100a -0.7349 3.85
90a -7.4101 103a -0.1331 6.66
91a -7.2198 104a 0.1033 10.64
91a -7.2198 105a 0.3006 1.65
93a -6.7599 108a 0.6608 1.44
94a -6.7051 109a 0.7818 2
95a -6.6911 106a 0.3525 1.23
95a -6.6911 108a 0.6608 1.43
95a -6.6911 109a 0.7818 1.84

96 singlet∆E (eV): 6.78Osc. strength : 2.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.3746 100a -0.7349 1.81
90a -7.4101 103a -0.1331 8.35
90a -7.4101 106a 0.3525 2.66
91a -7.2198 104a 0.1033 28.52
92a -7.0705 105a 0.3006 1.19
93a -6.7599 108a 0.6608 8.7
93a -6.7599 111a 0.9488 2.84
94a -6.7051 109a 0.7818 1.23
95a -6.6911 108a 0.6608 8.39
95a -6.6911 111a 0.9488 1.79

97 singlet∆E (eV): 6.79Osc. strength : 5.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 98a -1.1006 1.15
88a -8.3746 99a -0.8965 3.27
88a -8.3746 100a -0.7349 1.91
90a -7.4101 104a 0.1033 1.84
93a -6.7599 110a 0.8293 1.35
94a -6.7051 104a 0.1033 1.78
94a -6.7051 105a 0.3006 4.95
94a -6.7051 106a 0.3525 4.2
94a -6.7051 107a 0.5333 5.88
94a -6.7051 108a 0.6608 23.42

98 singlet∆E (eV): 6.80Osc. strength : 6.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 98a -1.1006 1.68
88a -8.3746 99a -0.8965 3.3
88a -8.3746 100a -0.7349 1.76
90a -7.4101 104a 0.1033 4.75
91a -7.2198 103a -0.1331 2.75
91a -7.2198 104a 0.1033 4.36
91a -7.2198 105a 0.3006 2.18
92a -7.0705 105a 0.3006 1.37
93a -6.7599 108a 0.6608 1.38
95a -6.6911 108a 0.6608 8.59

99 singlet∆E (eV): 6.81Osc. strength : 2.38E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 98a -1.1006 36.41
88a -8.3746 99a -0.8965 5.58
88a -8.3746 100a -0.7349 11.05
89a -8.3241 100a -0.7349 1.26
89a -8.3241 101a -0.4906 2.31
90a -7.4101 100a -0.7349 1.28
95a -6.6911 108a 0.6608 2.15
96a -6.4942 110a 0.8293 1.75
96a -6.4942 111a 0.9488 4.91
96a -6.4942 112a 0.9573 3.85

100 singlet∆E (eV): 6.83Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.3746 99a -0.8965 2.83
88a -8.3746 100a -0.7349 1.21
90a -7.4101 103a -0.1331 1
90a -7.4101 104a 0.1033 14.73
91a -7.2198 103a -0.1331 1.8
91a -7.2198 106a 0.3525 5.36
93a -6.7599 110a 0.8293 2.3
93a -6.7599 111a 0.9488 1.43
94a -6.7051 107a 0.5333 5
94a -6.7051 108a 0.6608 4.34

101 singlet∆E (eV): 6.84Osc. strength : 7.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 103a -0.1331 1.08
90a -7.4101 104a 0.1033 11.64
91a -7.2198 103a -0.1331 1.42
91a -7.2198 104a 0.1033 4.25
91a -7.2198 105a 0.3006 2
91a -7.2198 106a 0.3525 1.38
91a -7.2198 107a 0.5333 1.77
91a -7.2198 112a 0.9573 1.06
92a -7.0705 103a -0.1331 1.15
93a -6.7599 112a 0.9573 1.94

102 singlet∆E (eV): 6.84Osc. strength : 9.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 98a -1.1006 1.6
91a -7.2198 105a 0.3006 5.93
91a -7.2198 106a 0.3525 5.3
93a -6.7599 107a 0.5333 2.77
93a -6.7599 108a 0.6608 1.19
93a -6.7599 110a 0.8293 1.63
93a -6.7599 111a 0.9488 3.34
94a -6.7051 107a 0.5333 1.52
95a -6.6911 108a 0.6608 5.44
95a -6.6911 109a 0.7818 6.24

103 singlet∆E (eV): 6.85Osc. strength : 3.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 98a -1.1006 1.51
88a -8.3746 99a -0.8965 3.03
90a -7.4101 104a 0.1033 5.39
93a -6.7599 107a 0.5333 2.51
93a -6.7599 108a 0.6608 1.12
94a -6.7051 104a 0.1033 1.18
94a -6.7051 105a 0.3006 1.55
94a -6.7051 107a 0.5333 27.28
94a -6.7051 109a 0.7818 12.94
94a -6.7051 110a 0.8293 10.51

104 singlet∆E (eV): 6.86Osc. strength : 9.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 98a -1.1006 2.16
90a -7.4101 104a 0.1033 1.44
91a -7.2198 104a 0.1033 1.99
91a -7.2198 105a 0.3006 1.88
93a -6.7599 107a 0.5333 1.82
93a -6.7599 108a 0.6608 5.7
94a -6.7051 104a 0.1033 1.14
94a -6.7051 107a 0.5333 24.68
94a -6.7051 108a 0.6608 3.35
94a -6.7051 109a 0.7818 4.18

105 singlet∆E (eV): 6.86Osc. strength : 2.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 104a 0.1033 3.16
91a -7.2198 106a 0.3525 1.57
93a -6.7599 104a 0.1033 1.05
93a -6.7599 107a 0.5333 1.28
93a -6.7599 108a 0.6608 2.67
93a -6.7599 109a 0.7818 1.91
93a -6.7599 110a 0.8293 1.31
94a -6.7051 107a 0.5333 5.57
94a -6.7051 108a 0.6608 6.71
94a -6.7051 109a 0.7818 3.95

106 singlet∆E (eV): 6.86Osc. strength : 2.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 98a -1.1006 2.65
88a -8.3746 100a -0.7349 1.41
91a -7.2198 106a 0.3525 1.11
93a -6.7599 106a 0.3525 2.26
93a -6.7599 108a 0.6608 7.85
93a -6.7599 109a 0.7818 1.86
93a -6.7599 111a 0.9488 1.89
94a -6.7051 105a 0.3006 1.25
94a -6.7051 107a 0.5333 2.77
94a -6.7051 108a 0.6608 4.53

107 singlet∆E (eV): 6.87Osc. strength : 2.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 99a -0.8965 1.9
90a -7.4101 108a 0.6608 1.25
91a -7.2198 105a 0.3006 21.52
91a -7.2198 106a 0.3525 16.41
93a -6.7599 108a 0.6608 1.43
93a -6.7599 109a 0.7818 3.07
93a -6.7599 111a 0.9488 2.18
94a -6.7051 109a 0.7818 7.1
95a -6.6911 109a 0.7818 6.41
95a -6.6911 110a 0.8293 1.34

108 singlet∆E (eV): 6.89Osc. strength : 6.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 98a -1.1006 6.69
88a -8.3746 99a -0.8965 11.78
88a -8.3746 100a -0.7349 15
89a -8.3241 100a -0.7349 5.33
89a -8.3241 101a -0.4906 6.7
90a -7.4101 105a 0.3006 3.3
90a -7.4101 106a 0.3525 2.15
93a -6.7599 108a 0.6608 9.11
93a -6.7599 110a 0.8293 1.67
93a -6.7599 112a 0.9573 1.12

109 singlet∆E (eV): 6.90Osc. strength : 2.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 98a -1.1006 2.05
87a -8.4047 100a -0.7349 2.88
87a -8.4047 101a -0.4906 1.3
88a -8.3746 99a -0.8965 3.9
88a -8.3746 100a -0.7349 1.94
89a -8.3241 100a -0.7349 12.63
89a -8.3241 101a -0.4906 15.89
90a -7.4101 105a 0.3006 5.58
90a -7.4101 106a 0.3525 5.68
91a -7.2198 109a 0.7818 1.86

110 singlet∆E (eV): 6.91Osc. strength : 4.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 99a -0.8965 1.05
87a -8.4047 100a -0.7349 1.08
89a -8.3241 100a -0.7349 3.81
89a -8.3241 101a -0.4906 4.62
90a -7.4101 104a 0.1033 10.87
91a -7.2198 103a -0.1331 1.18
91a -7.2198 105a 0.3006 5.59
91a -7.2198 106a 0.3525 1.71
93a -6.7599 110a 0.8293 1.34
94a -6.7051 109a 0.7818 1.27

111 singlet∆E (eV): 6.92Osc. strength : 8.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4047 99a -0.8965 2.16
87a -8.4047 100a -0.7349 5.89
87a -8.4047 101a -0.4906 4.09
88a -8.3746 99a -0.8965 7.76
88a -8.3746 100a -0.7349 17.36
89a -8.3241 100a -0.7349 9.79
89a -8.3241 101a -0.4906 9.07
89a -8.3241 102a -0.3110 1.22
90a -7.4101 105a 0.3006 3.24
90a -7.4101 106a 0.3525 2.02

112 singlet∆E (eV): 6.94Osc. strength : 1.38E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 99a -0.8965 16.59
86a -8.5610 100a -0.7349 3.46
87a -8.4047 101a -0.4906 1.42
88a -8.3746 98a -1.1006 1.91
88a -8.3746 99a -0.8965 3.18
88a -8.3746 100a -0.7349 3
89a -8.3241 100a -0.7349 1.33
90a -7.4101 105a 0.3006 1.06
93a -6.7599 108a 0.6608 1.72
94a -6.7051 106a 0.3525 1.89

113 singlet∆E (eV): 6.94Osc. strength : 5.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 99a -0.8965 5.69
90a -7.4101 104a 0.1033 3.39
90a -7.4101 106a 0.3525 1.46
91a -7.2198 104a 0.1033 1.16
91a -7.2198 106a 0.3525 1.12
92a -7.0705 108a 0.6608 1.45
93a -6.7599 107a 0.5333 1.26
93a -6.7599 108a 0.6608 6.68
93a -6.7599 109a 0.7818 23.02
93a -6.7599 110a 0.8293 1.7

114 singlet∆E (eV): 6.95Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 99a -0.8965 22.61
86a -8.5610 100a -0.7349 2.36
88a -8.3746 98a -1.1006 2.56
90a -7.4101 104a 0.1033 3.62
90a -7.4101 105a 0.3006 3.09
90a -7.4101 106a 0.3525 2.41
91a -7.2198 107a 0.5333 1.03
91a -7.2198 108a 0.6608 1.83
93a -6.7599 109a 0.7818 3.78
93a -6.7599 110a 0.8293 2.82

115 singlet∆E (eV): 6.95Osc. strength : 9.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 99a -0.8965 20.5
86a -8.5610 100a -0.7349 3.67
87a -8.4047 100a -0.7349 1.57
88a -8.3746 98a -1.1006 1.76
88a -8.3746 99a -0.8965 1.64
89a -8.3241 101a -0.4906 1.38
90a -7.4101 105a 0.3006 3.48
91a -7.2198 105a 0.3006 2.42
91a -7.2198 107a 0.5333 1.52
93a -6.7599 109a 0.7818 3.79

116 singlet∆E (eV): 6.97Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 99a -0.8965 1.41
87a -8.4047 98a -1.1006 1.71
87a -8.4047 99a -0.8965 3.13
87a -8.4047 100a -0.7349 24.97
87a -8.4047 101a -0.4906 45.51
88a -8.3746 101a -0.4906 7.24
89a -8.3241 100a -0.7349 4.39
89a -8.3241 101a -0.4906 4.98

117 singlet∆E (eV): 6.98Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 99a -0.8965 1.52
88a -8.3746 100a -0.7349 1.28
90a -7.4101 104a 0.1033 6.51
90a -7.4101 105a 0.3006 6.7
90a -7.4101 110a 0.8293 1.09
91a -7.2198 104a 0.1033 1.1
91a -7.2198 105a 0.3006 15.62
91a -7.2198 106a 0.3525 16.4
92a -7.0705 105a 0.3006 3.32
92a -7.0705 106a 0.3525 3.32

118 singlet∆E (eV): 7.00Osc. strength : 2.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 104a 0.1033 1.47
91a -7.2198 105a 0.3006 4.22
91a -7.2198 106a 0.3525 13.77
91a -7.2198 107a 0.5333 1.21
92a -7.0705 106a 0.3525 1.78
93a -6.7599 109a 0.7818 13.03
93a -6.7599 114a 1.0797 3.63
93a -6.7599 116a 1.2796 2.06
94a -6.7051 109a 0.7818 1.56
94a -6.7051 113a 1.0226 1.3

119 singlet∆E (eV): 7.01Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 100a -0.7349 1.31
91a -7.2198 105a 0.3006 1.89
91a -7.2198 106a 0.3525 3.45
93a -6.7599 107a 0.5333 1.1
93a -6.7599 108a 0.6608 4.2
93a -6.7599 110a 0.8293 1.78
93a -6.7599 112a 0.9573 1.01
93a -6.7599 113a 1.0226 1.17
94a -6.7051 113a 1.0226 3.08
94a -6.7051 119a 1.6492 1.2

120 singlet∆E (eV): 7.03Osc. strength : 1.04E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 99a -0.8965 8.28
86a -8.5610 100a -0.7349 46.72
87a -8.4047 101a -0.4906 1.58
88a -8.3746 98a -1.1006 1.59
88a -8.3746 101a -0.4906 3.16
88a -8.3746 102a -0.3110 1.04
90a -7.4101 106a 0.3525 1.89
93a -6.7599 109a 0.7818 1.44
93a -6.7599 113a 1.0226 1.7
93a -6.7599 114a 1.0797 1.1

121 singlet∆E (eV): 7.04Osc. strength : 4.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 100a -0.7349 2.81
93a -6.7599 108a 0.6608 1.18
93a -6.7599 110a 0.8293 1.9
94a -6.7051 105a 0.3006 1.19
94a -6.7051 106a 0.3525 2.9
94a -6.7051 108a 0.6608 1.15
94a -6.7051 109a 0.7818 4.23
94a -6.7051 110a 0.8293 9.89
94a -6.7051 111a 0.9488 5.95
94a -6.7051 112a 0.9573 4.22

122 singlet∆E (eV): 7.04Osc. strength : 7.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 106a 0.3525 2.03
93a -6.7599 106a 0.3525 1.02
93a -6.7599 108a 0.6608 1.54
93a -6.7599 109a 0.7818 1.65
93a -6.7599 110a 0.8293 4.27
93a -6.7599 111a 0.9488 9.03
93a -6.7599 113a 1.0226 3.33
94a -6.7051 108a 0.6608 1.42
94a -6.7051 109a 0.7818 4.18
94a -6.7051 113a 1.0226 7.08

123 singlet∆E (eV): 7.07Osc. strength : 5.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2198 106a 0.3525 2.4
93a -6.7599 110a 0.8293 1.24
93a -6.7599 111a 0.9488 1.81
93a -6.7599 112a 0.9573 3.85
93a -6.7599 113a 1.0226 6.79
93a -6.7599 114a 1.0797 4.19
93a -6.7599 115a 1.2572 1.39
93a -6.7599 116a 1.2796 1.23
93a -6.7599 117a 1.4624 1.14
95a -6.6911 110a 0.8293 1.28

124 singlet∆E (eV): 7.07Osc. strength : 4.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 100a -0.7349 10.19
92a -7.0705 108a 0.6608 2.04
93a -6.7599 109a 0.7818 3.78
93a -6.7599 110a 0.8293 5.35
93a -6.7599 111a 0.9488 5.98
93a -6.7599 113a 1.0226 6.46
94a -6.7051 111a 0.9488 1.26
95a -6.6911 109a 0.7818 1.29
95a -6.6911 110a 0.8293 2.34
96a -6.4942 109a 0.7818 1.13

125 singlet∆E (eV): 7.10Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 100a -0.7349 3.66
90a -7.4101 105a 0.3006 2.2
90a -7.4101 106a 0.3525 3.83
90a -7.4101 107a 0.5333 1.38
91a -7.2198 105a 0.3006 1.33
91a -7.2198 107a 0.5333 3.29
91a -7.2198 111a 0.9488 1.06
91a -7.2198 112a 0.9573 1.27
92a -7.0705 108a 0.6608 25.3
92a -7.0705 109a 0.7818 3.69

126 singlet∆E (eV): 7.10Osc. strength : 7.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 100a -0.7349 3.5
87a -8.4047 102a -0.3110 3.08
88a -8.3746 101a -0.4906 2.78
91a -7.2198 108a 0.6608 2.31
92a -7.0705 108a 0.6608 13.02
92a -7.0705 109a 0.7818 2.09
92a -7.0705 111a 0.9488 6.67
92a -7.0705 112a 0.9573 1.38
93a -6.7599 109a 0.7818 2.24
93a -6.7599 112a 0.9573 2.83

127 singlet∆E (eV): 7.11Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 100a -0.7349 8.23
87a -8.4047 101a -0.4906 1.32
88a -8.3746 101a -0.4906 11.93
90a -7.4101 105a 0.3006 1.14
90a -7.4101 106a 0.3525 21.11
90a -7.4101 107a 0.5333 2.81
91a -7.2198 107a 0.5333 6.65
92a -7.0705 107a 0.5333 3.39
92a -7.0705 110a 0.8293 2.77
93a -6.7599 113a 1.0226 6.49

128 singlet∆E (eV): 7.13Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 105a 0.3006 4.1
92a -7.0705 109a 0.7818 1.1
92a -7.0705 111a 0.9488 1.4
93a -6.7599 109a 0.7818 1.9
93a -6.7599 110a 0.8293 18.66
93a -6.7599 114a 1.0797 4.02
94a -6.7051 110a 0.8293 1.4
94a -6.7051 112a 0.9573 1.64
95a -6.6911 108a 0.6608 2.46
95a -6.6911 109a 0.7818 2.13

129 singlet∆E (eV): 7.14Osc. strength : 8.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4047 101a -0.4906 8.73
88a -8.3746 101a -0.4906 55.65
90a -7.4101 105a 0.3006 2.16
90a -7.4101 106a 0.3525 6.2
90a -7.4101 107a 0.5333 1.31
91a -7.2198 107a 0.5333 5.22
92a -7.0705 107a 0.5333 1.81
96a -6.4942 115a 1.2572 1.24

130 singlet∆E (eV): 7.14Osc. strength : 5.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4047 102a -0.3110 2.36
88a -8.3746 101a -0.4906 2.29
90a -7.4101 105a 0.3006 3.45
90a -7.4101 106a 0.3525 4.01
92a -7.0705 108a 0.6608 7.8
92a -7.0705 111a 0.9488 2.14
93a -6.7599 108a 0.6608 1.03
93a -6.7599 110a 0.8293 4.71
93a -6.7599 113a 1.0226 9.66
93a -6.7599 115a 1.2572 1.16

131 singlet∆E (eV): 7.15Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4047 102a -0.3110 19.97
88a -8.3746 102a -0.3110 4.61
89a -8.3241 102a -0.3110 6.27
90a -7.4101 105a 0.3006 3.09
90a -7.4101 106a 0.3525 1.76
91a -7.2198 108a 0.6608 1.4
92a -7.0705 108a 0.6608 1.05
92a -7.0705 110a 0.8293 4.31
92a -7.0705 112a 0.9573 1.39
93a -6.7599 112a 0.9573 9.78

132 singlet∆E (eV): 7.16Osc. strength : 4.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4047 102a -0.3110 24.48
88a -8.3746 102a -0.3110 3.67
89a -8.3241 102a -0.3110 13.83
90a -7.4101 106a 0.3525 1.13
91a -7.2198 110a 0.8293 1.75
91a -7.2198 112a 0.9573 1.13
92a -7.0705 107a 0.5333 1.16
92a -7.0705 109a 0.7818 1.48
92a -7.0705 110a 0.8293 8.18
92a -7.0705 111a 0.9488 1.29

133 singlet∆E (eV): 7.17Osc. strength : 6.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 105a 0.3006 2.12
91a -7.2198 112a 0.9573 1.98
92a -7.0705 110a 0.8293 6.25
93a -6.7599 110a 0.8293 1.15
93a -6.7599 111a 0.9488 2.36
93a -6.7599 113a 1.0226 1.98
93a -6.7599 114a 1.0797 4.99
94a -6.7051 109a 0.7818 1
94a -6.7051 110a 0.8293 7.27
94a -6.7051 111a 0.9488 6.21

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4047 102a -0.3110 1.49
92a -7.0705 110a 0.8293 1.74
93a -6.7599 113a 1.0226 3.24
93a -6.7599 114a 1.0797 1.95
94a -6.7051 108a 0.6608 2.97
94a -6.7051 109a 0.7818 1.82
94a -6.7051 110a 0.8293 14.57
94a -6.7051 111a 0.9488 12.2
94a -6.7051 113a 1.0226 2.77
94a -6.7051 114a 1.0797 4.86

135 singlet∆E (eV): 7.19Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4047 102a -0.3110 1.05
90a -7.4101 106a 0.3525 1.54
91a -7.2198 107a 0.5333 1.08
91a -7.2198 110a 0.8293 4.23
92a -7.0705 107a 0.5333 1.57
92a -7.0705 110a 0.8293 6.39
92a -7.0705 111a 0.9488 5.09
92a -7.0705 112a 0.9573 8.69
93a -6.7599 108a 0.6608 1.68
93a -6.7599 112a 0.9573 11.26

136 singlet∆E (eV): 7.21Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 101a -0.4906 1.11
92a -7.0705 109a 0.7818 1.47
92a -7.0705 110a 0.8293 2.26
93a -6.7599 107a 0.5333 1.77
93a -6.7599 110a 0.8293 4.14
93a -6.7599 112a 0.9573 1.71
93a -6.7599 114a 1.0797 1.21
93a -6.7599 115a 1.2572 2.23
94a -6.7051 111a 0.9488 2.01
94a -6.7051 114a 1.0797 1.15

137 singlet∆E (eV): 7.21Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 101a -0.4906 1.31
90a -7.4101 105a 0.3006 25.77
90a -7.4101 106a 0.3525 1.31
91a -7.2198 107a 0.5333 11.58
92a -7.0705 106a 0.3525 1.32
92a -7.0705 107a 0.5333 10.47
92a -7.0705 108a 0.6608 7.21
92a -7.0705 109a 0.7818 3.1
92a -7.0705 110a 0.8293 2.27
92a -7.0705 112a 0.9573 1.39

138 singlet∆E (eV): 7.23Osc. strength : 6.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 101a -0.4906 1.3
90a -7.4101 105a 0.3006 2.59
90a -7.4101 106a 0.3525 10.15
90a -7.4101 107a 0.5333 1
91a -7.2198 105a 0.3006 2.69
91a -7.2198 107a 0.5333 15.29
91a -7.2198 108a 0.6608 4.38
91a -7.2198 113a 1.0226 2.49
92a -7.0705 107a 0.5333 2.01
92a -7.0705 108a 0.6608 2.34

139 singlet∆E (eV): 7.24Osc. strength : 6.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 101a -0.4906 14.98
88a -8.3746 102a -0.3110 1.21
89a -8.3241 101a -0.4906 1.07
89a -8.3241 102a -0.3110 3.94
90a -7.4101 104a 0.1033 2.38
90a -7.4101 106a 0.3525 1.67
91a -7.2198 108a 0.6608 12.39
91a -7.2198 109a 0.7818 2.85
91a -7.2198 111a 0.9488 1.43
92a -7.0705 108a 0.6608 2.38

140 singlet∆E (eV): 7.25Osc. strength : 7.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 101a -0.4906 33.08
86a -8.5610 102a -0.3110 1.24
87a -8.4047 102a -0.3110 1.8
88a -8.3746 102a -0.3110 2.28
89a -8.3241 101a -0.4906 1.87
89a -8.3241 102a -0.3110 4.02
91a -7.2198 106a 0.3525 1.46
91a -7.2198 108a 0.6608 7.06
91a -7.2198 109a 0.7818 1.99
92a -7.0705 108a 0.6608 2.7

141 singlet∆E (eV): 7.27Osc. strength : 9.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 101a -0.4906 23.01
89a -8.3241 102a -0.3110 6.16
89a -8.3241 103a -0.1331 2.6
90a -7.4101 106a 0.3525 1.83
91a -7.2198 109a 0.7818 1.14
92a -7.0705 109a 0.7818 5.06
92a -7.0705 111a 0.9488 2.06
92a -7.0705 114a 1.0797 1.47
93a -6.7599 110a 0.8293 1.08
93a -6.7599 116a 1.2796 2.48

142 singlet∆E (eV): 7.28Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 101a -0.4906 2.34
87a -8.4047 102a -0.3110 1.1
88a -8.3746 102a -0.3110 2.67
89a -8.3241 102a -0.3110 14.59
91a -7.2198 108a 0.6608 3.26
91a -7.2198 109a 0.7818 2.69
92a -7.0705 109a 0.7818 9.96
93a -6.7599 111a 0.9488 2.73
93a -6.7599 114a 1.0797 1.67
93a -6.7599 118a 1.5291 1.31

143 singlet∆E (eV): 7.29Osc. strength : 3.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 101a -0.4906 1.9
87a -8.4047 102a -0.3110 2.16
88a -8.3746 102a -0.3110 1.78
89a -8.3241 102a -0.3110 8.32
89a -8.3241 103a -0.1331 2.14
91a -7.2198 108a 0.6608 1.75
92a -7.0705 109a 0.7818 2.2
93a -6.7599 109a 0.7818 2.25
93a -6.7599 110a 0.8293 4.27
93a -6.7599 111a 0.9488 9.53

144 singlet∆E (eV): 7.30Osc. strength : 4.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.3746 102a -0.3110 3.57
89a -8.3241 102a -0.3110 7.45
90a -7.4101 108a 0.6608 2.19
91a -7.2198 107a 0.5333 1.04
91a -7.2198 108a 0.6608 9.85
91a -7.2198 109a 0.7818 1.06
92a -7.0705 110a 0.8293 6.61
92a -7.0705 114a 1.0797 3.58
93a -6.7599 110a 0.8293 1.63
93a -6.7599 111a 0.9488 6.43

145 singlet∆E (eV): 7.30Osc. strength : 4.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 105a 0.3006 2.25
91a -7.2198 107a 0.5333 1.84
91a -7.2198 108a 0.6608 12.06
91a -7.2198 110a 0.8293 2.09
92a -7.0705 107a 0.5333 1.79
92a -7.0705 108a 0.6608 3.07
92a -7.0705 109a 0.7818 14.55
92a -7.0705 112a 0.9573 3.58
92a -7.0705 114a 1.0797 2.73
93a -6.7599 118a 1.5291 2.56

146 singlet∆E (eV): 7.30Osc. strength : 3.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4047 102a -0.3110 8.01
88a -8.3746 102a -0.3110 2
89a -8.3241 102a -0.3110 6.64
91a -7.2198 107a 0.5333 3.77
91a -7.2198 108a 0.6608 2.36
91a -7.2198 113a 1.0226 1.23
92a -7.0705 109a 0.7818 1.6
92a -7.0705 110a 0.8293 1.38
92a -7.0705 111a 0.9488 1.75
92a -7.0705 113a 1.0226 2.23

147 singlet∆E (eV): 7.31Osc. strength : 4.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 101a -0.4906 1.5
87a -8.4047 102a -0.3110 4.97
88a -8.3746 102a -0.3110 4.87
89a -8.3241 102a -0.3110 3.91
90a -7.4101 107a 0.5333 1.66
90a -7.4101 108a 0.6608 1.53
91a -7.2198 107a 0.5333 2.45
91a -7.2198 110a 0.8293 1.03
91a -7.2198 113a 1.0226 1.05
92a -7.0705 108a 0.6608 1.13

148 singlet∆E (eV): 7.32Osc. strength : 8.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4047 102a -0.3110 3.2
88a -8.3746 102a -0.3110 8.11
89a -8.3241 103a -0.1331 2.09
91a -7.2198 107a 0.5333 1.49
93a -6.7599 113a 1.0226 1.87
93a -6.7599 115a 1.2572 4.84
93a -6.7599 116a 1.2796 2.36
94a -6.7051 109a 0.7818 2.02
94a -6.7051 110a 0.8293 2.16
94a -6.7051 111a 0.9488 1.03

149 singlet∆E (eV): 7.32Osc. strength : 3.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4047 102a -0.3110 6.43
88a -8.3746 102a -0.3110 15.58
88a -8.3746 103a -0.1331 1.05
92a -7.0705 109a 0.7818 8.43
92a -7.0705 110a 0.8293 2.46
92a -7.0705 111a 0.9488 2.85
92a -7.0705 114a 1.0797 5.31
93a -6.7599 112a 0.9573 1.76
93a -6.7599 115a 1.2572 1.62
93a -6.7599 118a 1.5291 1.42

150 singlet∆E (eV): 7.33Osc. strength : 3.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.3746 102a -0.3110 18.03
88a -8.3746 103a -0.1331 1.67
89a -8.3241 103a -0.1331 2.22
91a -7.2198 108a 0.6608 2.69
92a -7.0705 109a 0.7818 5.09
92a -7.0705 113a 1.0226 3.07
92a -7.0705 114a 1.0797 3.3
93a -6.7599 112a 0.9573 2.78
93a -6.7599 114a 1.0797 1.48
94a -6.7051 114a 1.0797 8.63

151 singlet∆E (eV): 7.34Osc. strength : 4.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.3746 102a -0.3110 6.3
89a -8.3241 102a -0.3110 1.61
90a -7.4101 105a 0.3006 1.61
90a -7.4101 107a 0.5333 7.51
90a -7.4101 108a 0.6608 5.64
90a -7.4101 113a 1.0226 1.25
91a -7.2198 109a 0.7818 2.19
91a -7.2198 111a 0.9488 1.67
91a -7.2198 112a 0.9573 2.6
91a -7.2198 113a 1.0226 1.71

152 singlet∆E (eV): 7.34Osc. strength : 6.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 111a 0.9488 1.12
91a -7.2198 108a 0.6608 3.19
91a -7.2198 110a 0.8293 1.3
92a -7.0705 109a 0.7818 1.11
92a -7.0705 111a 0.9488 3.74
92a -7.0705 113a 1.0226 2.76
92a -7.0705 114a 1.0797 2.13
93a -6.7599 111a 0.9488 1.2
93a -6.7599 112a 0.9573 9.19
93a -6.7599 113a 1.0226 1.14

153 singlet∆E (eV): 7.35Osc. strength : 4.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4047 102a -0.3110 2.42
88a -8.3746 102a -0.3110 1.82
88a -8.3746 103a -0.1331 1.25
89a -8.3241 102a -0.3110 3.9
89a -8.3241 103a -0.1331 44.86
89a -8.3241 105a 0.3006 2.3
89a -8.3241 106a 0.3525 1.95
90a -7.4101 107a 0.5333 2.02
90a -7.4101 108a 0.6608 1.42
91a -7.2198 109a 0.7818 1.54

154 singlet∆E (eV): 7.37Osc. strength : 4.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4047 103a -0.1331 1.24
88a -8.3746 102a -0.3110 3.35
90a -7.4101 105a 0.3006 1.57
90a -7.4101 108a 0.6608 1.22
90a -7.4101 110a 0.8293 1.06
90a -7.4101 112a 0.9573 4.77
91a -7.2198 109a 0.7818 5.23
91a -7.2198 110a 0.8293 2.65
91a -7.2198 111a 0.9488 2.44
91a -7.2198 113a 1.0226 4.51

155 singlet∆E (eV): 7.38Osc. strength : 7.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.3746 102a -0.3110 2.01
89a -8.3241 103a -0.1331 2.63
90a -7.4101 107a 0.5333 2.47
90a -7.4101 108a 0.6608 1.09
90a -7.4101 111a 0.9488 2.04
91a -7.2198 107a 0.5333 2.27
91a -7.2198 110a 0.8293 4.92
91a -7.2198 111a 0.9488 10.87
91a -7.2198 113a 1.0226 4.17
92a -7.0705 109a 0.7818 2.43

156 singlet∆E (eV): 7.38Osc. strength : 6.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 104a 0.1033 2.46
87a -8.4047 103a -0.1331 1.01
88a -8.3746 103a -0.1331 12.34
90a -7.4101 105a 0.3006 1.33
90a -7.4101 107a 0.5333 36.31
90a -7.4101 108a 0.6608 1.97
90a -7.4101 109a 0.7818 2.03
90a -7.4101 111a 0.9488 1.02
91a -7.2198 105a 0.3006 1.12
91a -7.2198 107a 0.5333 3.24

157 singlet∆E (eV): 7.39Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4047 103a -0.1331 1.84
88a -8.3746 103a -0.1331 4.5
90a -7.4101 107a 0.5333 2.05
90a -7.4101 109a 0.7818 2.72
90a -7.4101 113a 1.0226 1.45
90a -7.4101 114a 1.0797 1.74
91a -7.2198 109a 0.7818 4.71
91a -7.2198 111a 0.9488 1.87
91a -7.2198 112a 0.9573 5.19
91a -7.2198 114a 1.0797 2.92

158 singlet∆E (eV): 7.39Osc. strength : 3.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 104a 0.1033 1.61
87a -8.4047 102a -0.3110 3.07
87a -8.4047 103a -0.1331 1.93
88a -8.3746 102a -0.3110 3.47
88a -8.3746 103a -0.1331 12.2
89a -8.3241 102a -0.3110 1.42
89a -8.3241 103a -0.1331 10.44
90a -7.4101 107a 0.5333 1.1
90a -7.4101 108a 0.6608 9.09
90a -7.4101 109a 0.7818 1.7

159 singlet∆E (eV): 7.40Osc. strength : 2.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 104a 0.1033 1.15
88a -8.3746 103a -0.1331 10.25
89a -8.3241 103a -0.1331 1.22
90a -7.4101 107a 0.5333 9.96
90a -7.4101 112a 0.9573 1.24
91a -7.2198 107a 0.5333 1.05
91a -7.2198 109a 0.7818 3.42
91a -7.2198 113a 1.0226 1.35
92a -7.0705 109a 0.7818 1.14
92a -7.0705 112a 0.9573 1.06

160 singlet∆E (eV): 7.42Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4047 103a -0.1331 1.39
88a -8.3746 103a -0.1331 1.97
89a -8.3241 103a -0.1331 1.42
90a -7.4101 108a 0.6608 3.87
90a -7.4101 109a 0.7818 5.14
90a -7.4101 111a 0.9488 1.3
91a -7.2198 109a 0.7818 9.39
91a -7.2198 110a 0.8293 1.85
91a -7.2198 112a 0.9573 1.11
93a -6.7599 117a 1.4624 1.31

161 singlet∆E (eV): 7.42Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.3746 103a -0.1331 11.23
90a -7.4101 106a 0.3525 1.2
90a -7.4101 108a 0.6608 11.09
90a -7.4101 113a 1.0226 1.36
90a -7.4101 114a 1.0797 1.38
91a -7.2198 108a 0.6608 2.02
91a -7.2198 109a 0.7818 13.9
91a -7.2198 111a 0.9488 1.33
91a -7.2198 112a 0.9573 1.31
92a -7.0705 111a 0.9488 1.66

162 singlet∆E (eV): 7.44Osc. strength : 4.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.3746 102a -0.3110 1.22
88a -8.3746 103a -0.1331 5.83
90a -7.4101 107a 0.5333 3.08
90a -7.4101 109a 0.7818 3.26
90a -7.4101 110a 0.8293 1.65
91a -7.2198 109a 0.7818 6.76
91a -7.2198 111a 0.9488 1.5
91a -7.2198 112a 0.9573 1.73
91a -7.2198 114a 1.0797 1.64
92a -7.0705 112a 0.9573 1.07

163 singlet∆E (eV): 7.44Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4047 103a -0.1331 4.03
88a -8.3746 102a -0.3110 1.19
88a -8.3746 103a -0.1331 7.53
90a -7.4101 107a 0.5333 2.72
90a -7.4101 108a 0.6608 10.69
90a -7.4101 111a 0.9488 1.37
90a -7.4101 113a 1.0226 1.14
91a -7.2198 109a 0.7818 3.96
91a -7.2198 111a 0.9488 1.41
92a -7.0705 110a 0.8293 1.82

164 singlet∆E (eV): 7.45Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4047 103a -0.1331 20.04
87a -8.4047 104a 0.1033 1.3
88a -8.3746 103a -0.1331 3.54
89a -8.3241 103a -0.1331 1.07
90a -7.4101 107a 0.5333 1.07
90a -7.4101 108a 0.6608 3.7
90a -7.4101 109a 0.7818 9.08
91a -7.2198 110a 0.8293 2.49
92a -7.0705 113a 1.0226 1.14
93a -6.7599 117a 1.4624 2.37

165 singlet∆E (eV): 7.45Osc. strength : 2.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4047 103a -0.1331 36.23
87a -8.4047 104a 0.1033 1.73
88a -8.3746 103a -0.1331 3.2
89a -8.3241 104a 0.1033 1.83
90a -7.4101 109a 0.7818 5.02
93a -6.7599 116a 1.2796 2.9
93a -6.7599 117a 1.4624 3.37
94a -6.7051 115a 1.2572 3.87
94a -6.7051 116a 1.2796 7.32
95a -6.6911 117a 1.4624 3.65

166 singlet∆E (eV): 7.48Osc. strength : 4.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 102a -0.3110 10.81
86a -8.5610 103a -0.1331 5.76
87a -8.4047 103a -0.1331 3.94
88a -8.3746 104a 0.1033 3.85
90a -7.4101 108a 0.6608 7.91
90a -7.4101 113a 1.0226 2.51
91a -7.2198 108a 0.6608 1.21
91a -7.2198 110a 0.8293 1.84
92a -7.0705 110a 0.8293 1.03
92a -7.0705 111a 0.9488 3.17

167 singlet∆E (eV): 7.48Osc. strength : 4.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 102a -0.3110 12.39
86a -8.5610 103a -0.1331 8.18
87a -8.4047 103a -0.1331 1.18
88a -8.3746 104a 0.1033 6.07
90a -7.4101 106a 0.3525 1.18
90a -7.4101 108a 0.6608 2.5
90a -7.4101 110a 0.8293 1.55
90a -7.4101 113a 1.0226 2.99
91a -7.2198 110a 0.8293 1.64
91a -7.2198 111a 0.9488 4.73

168 singlet∆E (eV): 7.49Osc. strength : 2.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 102a -0.3110 19.95
86a -8.5610 103a -0.1331 6.32
88a -8.3746 104a 0.1033 4.05
90a -7.4101 107a 0.5333 3.25
90a -7.4101 108a 0.6608 1.7
90a -7.4101 110a 0.8293 1.17
91a -7.2198 108a 0.6608 1.46
91a -7.2198 110a 0.8293 1.59
91a -7.2198 112a 0.9573 2.82
91a -7.2198 113a 1.0226 1.82

169 singlet∆E (eV): 7.50Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 109a 0.7818 7.72
90a -7.4101 113a 1.0226 1.87
91a -7.2198 107a 0.5333 1.74
91a -7.2198 110a 0.8293 1.47
91a -7.2198 111a 0.9488 1.99
91a -7.2198 112a 0.9573 1.1
91a -7.2198 114a 1.0797 2.68
91a -7.2198 115a 1.2572 1.82
91a -7.2198 116a 1.2796 2.64
92a -7.0705 107a 0.5333 1.56

170 singlet∆E (eV): 7.51Osc. strength : 2.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 108a 0.6608 2.97
90a -7.4101 109a 0.7818 1.17
90a -7.4101 111a 0.9488 1.76
91a -7.2198 107a 0.5333 1.04
91a -7.2198 110a 0.8293 1.24
91a -7.2198 113a 1.0226 4.87
91a -7.2198 114a 1.0797 3.42
92a -7.0705 107a 0.5333 1.16
92a -7.0705 111a 0.9488 3.17
92a -7.0705 115a 1.2572 8.09

171 singlet∆E (eV): 7.51Osc. strength : 9.63E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7599 116a 1.2796 2.22
94a -6.7051 112a 0.9573 1.95
94a -6.7051 113a 1.0226 1.66
94a -6.7051 114a 1.0797 3.95
94a -6.7051 115a 1.2572 33.22
94a -6.7051 116a 1.2796 15.53
94a -6.7051 118a 1.5291 6.97
94a -6.7051 119a 1.6492 1.6
95a -6.6911 115a 1.2572 6.68
95a -6.6911 116a 1.2796 6.16

172 singlet∆E (eV): 7.53Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 107a 0.5333 1.62
90a -7.4101 109a 0.7818 2.17
91a -7.2198 108a 0.6608 1.25
91a -7.2198 109a 0.7818 5.38
91a -7.2198 110a 0.8293 4.78
91a -7.2198 111a 0.9488 1.65
91a -7.2198 114a 1.0797 1.33
92a -7.0705 109a 0.7818 2.82
92a -7.0705 111a 0.9488 2.03
92a -7.0705 112a 0.9573 3.17

173 singlet∆E (eV): 7.53Osc. strength : 7.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5610 101a -0.4906 2.34
86a -8.5610 102a -0.3110 41.83
86a -8.5610 103a -0.1331 30.38
88a -8.3746 104a 0.1033 12.07
91a -7.2198 109a 0.7818 1.08

174 singlet∆E (eV): 7.57Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 111a 0.9488 1.56
90a -7.4101 113a 1.0226 9.24
91a -7.2198 113a 1.0226 11.29
91a -7.2198 114a 1.0797 1.65
91a -7.2198 116a 1.2796 1.34
92a -7.0705 112a 0.9573 1.25
92a -7.0705 113a 1.0226 7.28
92a -7.0705 114a 1.0797 1.78
92a -7.0705 116a 1.2796 1.08
93a -6.7599 114a 1.0797 1.14

175 singlet∆E (eV): 7.57Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 109a 0.7818 3.94
91a -7.2198 109a 0.7818 1.16
91a -7.2198 111a 0.9488 11.81
91a -7.2198 112a 0.9573 2.83
91a -7.2198 113a 1.0226 3.53
91a -7.2198 114a 1.0797 3.97
92a -7.0705 108a 0.6608 3.01
92a -7.0705 109a 0.7818 1.45
92a -7.0705 110a 0.8293 1.82
92a -7.0705 111a 0.9488 3.13

176 singlet∆E (eV): 7.58Osc. strength : 8.97E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 108a 0.6608 1.81
90a -7.4101 109a 0.7818 4.13
91a -7.2198 110a 0.8293 10.49
91a -7.2198 111a 0.9488 3.77
91a -7.2198 112a 0.9573 2.31
91a -7.2198 116a 1.2796 1.08
92a -7.0705 112a 0.9573 4.23
92a -7.0705 114a 1.0797 1.86
93a -6.7599 118a 1.5291 1.86
94a -6.7051 113a 1.0226 1.39

177 singlet∆E (eV): 7.58Osc. strength : 5.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2198 110a 0.8293 12.07
91a -7.2198 113a 1.0226 8.52
91a -7.2198 114a 1.0797 3.4
92a -7.0705 111a 0.9488 3.4
92a -7.0705 112a 0.9573 7.05
92a -7.0705 113a 1.0226 9.66
92a -7.0705 115a 1.2572 1.54
92a -7.0705 118a 1.5291 2.36
93a -6.7599 118a 1.5291 4.96
94a -6.7051 113a 1.0226 1.11

178 singlet∆E (eV): 7.61Osc. strength : 5.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2198 111a 0.9488 1.72
91a -7.2198 113a 1.0226 8.03
91a -7.2198 114a 1.0797 1.85
92a -7.0705 111a 0.9488 2.99
92a -7.0705 112a 0.9573 1.1
92a -7.0705 113a 1.0226 4.47
92a -7.0705 114a 1.0797 3.3
92a -7.0705 117a 1.4624 1.79
93a -6.7599 116a 1.2796 4.71
93a -6.7599 118a 1.5291 12.85

179 singlet∆E (eV): 7.61Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 113a 1.0226 1.61
92a -7.0705 113a 1.0226 1.09
93a -6.7599 116a 1.2796 1.11
93a -6.7599 118a 1.5291 1.01
94a -6.7051 111a 0.9488 3.24
94a -6.7051 113a 1.0226 1.32
94a -6.7051 114a 1.0797 1.81
94a -6.7051 115a 1.2572 5.12
94a -6.7051 117a 1.4624 4.05
94a -6.7051 118a 1.5291 2.79

180 singlet∆E (eV): 7.61Osc. strength : 8.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 109a 0.7818 5.93
90a -7.4101 110a 0.8293 1.01
90a -7.4101 113a 1.0226 1.88
91a -7.2198 110a 0.8293 2.03
91a -7.2198 112a 0.9573 11.92
92a -7.0705 110a 0.8293 5.21
92a -7.0705 112a 0.9573 16.26
92a -7.0705 114a 1.0797 1.72
92a -7.0705 115a 1.2572 5.73
92a -7.0705 116a 1.2796 1.2

181 singlet∆E (eV): 7.63Osc. strength : 3.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 108a 0.6608 1.12
90a -7.4101 109a 0.7818 6.14
90a -7.4101 111a 0.9488 5.32
90a -7.4101 112a 0.9573 1.39
90a -7.4101 114a 1.0797 2.28
91a -7.2198 112a 0.9573 13.82
91a -7.2198 113a 1.0226 1.82
91a -7.2198 114a 1.0797 11.47
92a -7.0705 110a 0.8293 5.26
92a -7.0705 112a 0.9573 7.74

182 singlet∆E (eV): 7.64Osc. strength : 2.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 109a 0.7818 2.92
92a -7.0705 113a 1.0226 1.19
93a -6.7599 119a 1.6492 1.25
94a -6.7051 116a 1.2796 1.25
94a -6.7051 118a 1.5291 2
94a -6.7051 119a 1.6492 5.31
95a -6.6911 116a 1.2796 1.29
96a -6.4942 120a 1.7918 2.26
96a -6.4942 121a 1.8688 4.36
97a -6.1284 122a 1.9494 1.81

183 singlet∆E (eV): 7.65Osc. strength : 4.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 108a 0.6608 1.63
90a -7.4101 109a 0.7818 3.57
90a -7.4101 110a 0.8293 3.65
90a -7.4101 111a 0.9488 3.27
90a -7.4101 113a 1.0226 16.3
91a -7.2198 111a 0.9488 3.54
91a -7.2198 113a 1.0226 1.82
91a -7.2198 114a 1.0797 1.5
92a -7.0705 114a 1.0797 2.06
93a -6.7599 115a 1.2572 2.19

184 singlet∆E (eV): 7.65Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 108a 0.6608 1.08
90a -7.4101 111a 0.9488 1.79
90a -7.4101 113a 1.0226 11.28
91a -7.2198 111a 0.9488 3.38
93a -6.7599 115a 1.2572 1.02
93a -6.7599 117a 1.4624 4.82
93a -6.7599 118a 1.5291 1.09
93a -6.7599 119a 1.6492 6.05
93a -6.7599 120a 1.7918 1.37
94a -6.7051 119a 1.6492 1.16

185 singlet∆E (eV): 7.67Osc. strength : 7.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 109a 0.7818 2.12
92a -7.0705 113a 1.0226 1.8
93a -6.7599 116a 1.2796 1.55
93a -6.7599 119a 1.6492 2.87
93a -6.7599 121a 1.8688 1.12
94a -6.7051 119a 1.6492 1.81
95a -6.6911 113a 1.0226 1.2
95a -6.6911 117a 1.4624 1.27
95a -6.6911 118a 1.5291 1.61
95a -6.6911 119a 1.6492 5.14

186 singlet∆E (eV): 7.68Osc. strength : 3.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 110a 0.8293 2.82
90a -7.4101 112a 0.9573 1.72
90a -7.4101 113a 1.0226 1.32
91a -7.2198 113a 1.0226 2.88
91a -7.2198 114a 1.0797 4.89
93a -6.7599 115a 1.2572 1.34
93a -6.7599 116a 1.2796 1.07
93a -6.7599 117a 1.4624 2.96
93a -6.7599 118a 1.5291 1.31
93a -6.7599 119a 1.6492 2.99

187 singlet∆E (eV): 7.69Osc. strength : 3.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 110a 0.8293 2.28
94a -6.7051 115a 1.2572 2.86
94a -6.7051 117a 1.4624 40.51
94a -6.7051 118a 1.5291 12.13
95a -6.6911 117a 1.4624 13.23
95a -6.6911 118a 1.5291 2.11
95a -6.6911 119a 1.6492 2.06
95a -6.6911 121a 1.8688 1.08
96a -6.4942 120a 1.7918 2.7
96a -6.4942 121a 1.8688 3.87

188 singlet∆E (eV): 7.70Osc. strength : 2.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 110a 0.8293 36.02
90a -7.4101 111a 0.9488 6.75
90a -7.4101 112a 0.9573 4.02
90a -7.4101 114a 1.0797 7.46
91a -7.2198 108a 0.6608 2.2
91a -7.2198 109a 0.7818 1.18
91a -7.2198 111a 0.9488 3.55
91a -7.2198 112a 0.9573 1.2
91a -7.2198 113a 1.0226 2.26
97a -6.1284 124a 2.1889 5.42

189 singlet∆E (eV): 7.71Osc. strength : 2.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 113a 1.0226 1.09
91a -7.2198 113a 1.0226 2.13
91a -7.2198 114a 1.0797 1.81
92a -7.0705 116a 1.2796 1.15
93a -6.7599 117a 1.4624 17.27
93a -6.7599 121a 1.8688 1.38
94a -6.7051 116a 1.2796 1.15
94a -6.7051 117a 1.4624 20.2
94a -6.7051 118a 1.5291 1.84
94a -6.7051 119a 1.6492 1.24

190 singlet∆E (eV): 7.72Osc. strength : 2.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 110a 0.8293 10.12
90a -7.4101 113a 1.0226 4.29
91a -7.2198 112a 0.9573 2.11
91a -7.2198 114a 1.0797 4.53
92a -7.0705 111a 0.9488 1.89
92a -7.0705 115a 1.2572 2.11
92a -7.0705 116a 1.2796 1.62
96a -6.4942 121a 1.8688 3.18
97a -6.1284 126a 2.2957 43.9
97a -6.1284 127a 2.3575 3.04

191 singlet∆E (eV): 7.74Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.6442 102a -0.3110 3.22
89a -8.3241 104a 0.1033 1.84
90a -7.4101 109a 0.7818 1.5
90a -7.4101 111a 0.9488 1.03
90a -7.4101 114a 1.0797 1.32
91a -7.2198 113a 1.0226 1.45
91a -7.2198 115a 1.2572 5.33
92a -7.0705 111a 0.9488 1.22
92a -7.0705 114a 1.0797 2.28
92a -7.0705 115a 1.2572 5.59

192 singlet∆E (eV): 7.75Osc. strength : 7.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 109a 0.7818 1.31
90a -7.4101 112a 0.9573 1.08
91a -7.2198 113a 1.0226 3.71
91a -7.2198 115a 1.2572 1.87
91a -7.2198 117a 1.4624 1.08
91a -7.2198 118a 1.5291 2.3
92a -7.0705 115a 1.2572 9.95
92a -7.0705 116a 1.2796 9.6
92a -7.0705 117a 1.4624 11.18
92a -7.0705 118a 1.5291 4.99

193 singlet∆E (eV): 7.76Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.6442 98a -1.1006 1.85
85a -9.6442 101a -0.4906 4.12
85a -9.6442 102a -0.3110 16.13
90a -7.4101 111a 0.9488 1.53
90a -7.4101 112a 0.9573 1.13
90a -7.4101 114a 1.0797 1.05
91a -7.2198 114a 1.0797 1.85
91a -7.2198 115a 1.2572 3.43
91a -7.2198 118a 1.5291 5.79
91a -7.2198 119a 1.6492 1.01

194 singlet∆E (eV): 7.77Osc. strength : 8.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.3241 104a 0.1033 1.2
90a -7.4101 110a 0.8293 3.27
90a -7.4101 111a 0.9488 4.3
90a -7.4101 112a 0.9573 2.78
90a -7.4101 114a 1.0797 1.96
91a -7.2198 111a 0.9488 5.66
91a -7.2198 115a 1.2572 3.29
92a -7.0705 111a 0.9488 1.33
92a -7.0705 115a 1.2572 12.01
92a -7.0705 116a 1.2796 6.63

195 singlet∆E (eV): 7.79Osc. strength : 5.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.3241 104a 0.1033 21.09
89a -8.3241 106a 0.3525 1
90a -7.4101 109a 0.7818 1
91a -7.2198 115a 1.2572 1.75
92a -7.0705 116a 1.2796 3.42
92a -7.0705 117a 1.4624 13.32
93a -6.7599 117a 1.4624 2.6
93a -6.7599 119a 1.6492 2.61
93a -6.7599 120a 1.7918 2.12
94a -6.7051 120a 1.7918 1.23

196 singlet∆E (eV): 7.79Osc. strength : 7.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.6442 102a -0.3110 1.46
87a -8.4047 103a -0.1331 2.84
88a -8.3746 104a 0.1033 1.39
89a -8.3241 104a 0.1033 49.38
90a -7.4101 111a 0.9488 2.06
92a -7.0705 111a 0.9488 1.06
92a -7.0705 117a 1.4624 2.96
93a -6.7599 119a 1.6492 4.21
94a -6.7051 121a 1.8688 1.33
95a -6.6911 119a 1.6492 1.34

197 singlet∆E (eV): 7.80Osc. strength : 4.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.3241 104a 0.1033 3.58
90a -7.4101 110a 0.8293 2.1
90a -7.4101 111a 0.9488 17.59
90a -7.4101 114a 1.0797 6.73
90a -7.4101 116a 1.2796 1.07
91a -7.2198 110a 0.8293 1.42
91a -7.2198 111a 0.9488 1.6
91a -7.2198 114a 1.0797 4.39
91a -7.2198 115a 1.2572 3.39
91a -7.2198 116a 1.2796 3.62

198 singlet∆E (eV): 7.80Osc. strength : 7.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.6442 98a -1.1006 1.26
85a -9.6442 101a -0.4906 1.29
85a -9.6442 102a -0.3110 4.89
87a -8.4047 104a 0.1033 1.12
89a -8.3241 104a 0.1033 2.06
91a -7.2198 111a 0.9488 1.24
91a -7.2198 112a 0.9573 1.05
91a -7.2198 117a 1.4624 2.42
92a -7.0705 111a 0.9488 1.47
92a -7.0705 115a 1.2572 2.09

199 singlet∆E (eV): 7.82Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4101 109a 0.7818 1.04
91a -7.2198 112a 0.9573 1.89
91a -7.2198 115a 1.2572 3.34
92a -7.0705 117a 1.4624 1.49
93a -6.7599 119a 1.6492 3.15
93a -6.7599 121a 1.8688 4.75
93a -6.7599 125a 2.2592 1.7
94a -6.7051 120a 1.7918 2.74
94a -6.7051 123a 2.0449 1.35
95a -6.6911 116a 1.2796 1.21

200 singlet∆E (eV): 7.83Osc. strength : 8.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.6442 98a -1.1006 2.57
85a -9.6442 101a -0.4906 1.42
85a -9.6442 102a -0.3110 5.92
90a -7.4101 109a 0.7818 1.85
90a -7.4101 110a 0.8293 2.86
90a -7.4101 111a 0.9488 1.32
90a -7.4101 114a 1.0797 3.97
90a -7.4101 115a 1.2572 3.27
91a -7.2198 112a 0.9573 3.11
91a -7.2198 115a 1.2572 9.56

Final results

Total Energy -2174.93475175 Eh
Final Single Point Energy -2174.83836219
CPCM Dielectric -0.06981713 Eh
Nuclear Repulsion 2534.06772792 Eh

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