GENERAL INFO

Title: /Principal_dataset/3o 3o-f__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328575
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C13H18N6O2S2
Calculation type: Single point
Method: DFT ( 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 C16 1.648645
S2 C14 1.648762
N3 H23 1.004894
N3 C17 1.339517
N3 H24 1.030165
N4 C11 1.343482
N4 H26 1.004601
N4 H25 1.026573
O5 C20 1.234681
O6 C10 1.233808
C7 C8 1.539122
C7 H29 1.091137
C7 C9 1.511671
C7 C19 1.508873
C8 H32 1.095373
C8 H30 1.088902
C8 C31 1.534851
C9 C11 1.379671
C9 C10 1.420959
C10 N12 1.394812
C11 N13 1.371731
N12 H28 1.009538
N12 C14 1.350124
N13 C14 1.362618
N13 H22 1.008133
N15 H21 1.008171
N15 C17 1.372843
N15 C16 1.361958
C16 N18 1.350917
C17 C19 1.377587
N18 C20 1.392151
N18 H27 1.009387
C19 C20 1.422867
C31 C34 1.522596
C31 H35 1.097412
C31 C33 1.524649
C33 H36 1.091965
C33 H37 1.093080
C33 H38 1.092863
C34 H41 1.092740
C34 H39 1.093721
C34 H40 1.093959

Total SCF energy

Value Units
Total Energy -1780.44562300 Eh
Nuclear Repulsion 2344.59767013 Eh
Electronic Energy -4125.04329313 Eh
One Electron Energy -7101.50004693 Eh
Two Electron Energy 2976.45675381 Eh
Potential Energy -3554.42905902 Eh
Kinetic Energy 1773.98343602 Eh
Virial Ratio 2.00364275

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.87297 12.83325 -0.03972
y 13.97411 -13.65606 0.31805
z 17.34771 -16.97206 0.37565
μ [Debye] 1.25516

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 -65.431099 0.00 0 0.0000
1 singlet -65.284834 3.98 32101 311.517 1.60E-05 4.55E-03 -2.07E-03 -1.17E-02 1.26E-02
2 singlet -65.284683 3.98 32134 311.197 4.64E-05 -1.20E-02 1.08E-02 -1.45E-02 2.19E-02
3 singlet -65.272030 4.33 34911 286.443 3.58E-01 1.77 3.89E-01 2.87E-01 1.83
4 singlet -65.270451 4.37 35258 283.628 7.08E-04 7.34E-03 -4.35E-02 -6.83E-02 8.13E-02
5 singlet -65.261137 4.62 37302 268.084 2.56E-02 5.47E-02 2.92E-01 3.70E-01 4.75E-01
6 singlet -65.258119 4.71 37964 263.407 6.08E-02 6.42E-03 5.62E-01 -4.59E-01 7.26E-01
7 singlet -65.255729 4.77 38489 259.817 1.65E-02 -3.37E-01 -1.65E-01 1.63E-02 3.75E-01
8 singlet -65.254905 4.79 38670 258.602 1.90E-03 -1.23E-01 7.17E-03 2.83E-02 1.27E-01
9 singlet -65.254191 4.81 38827 257.558 1.60E-03 -5.37E-02 -9.16E-02 -4.81E-02 1.16E-01
10 singlet -65.253018 4.85 39084 255.861 1.00E-03 8.53E-02 -2.22E-02 2.60E-02 9.19E-02
11 singlet -65.249676 4.94 39818 251.148 1.13E-01 -2.20E-01 6.24E-01 7.03E-01 9.66E-01
12 singlet -65.247692 4.99 40253 248.432 3.29E-03 -7.72E-02 -8.49E-02 -1.17E-01 1.64E-01
13 singlet -65.246417 5.03 40533 246.717 2.06E-01 1.29 9.70E-03 -1.03E-01 1.29
14 singlet -65.245214 5.06 40797 245.120 6.13E-02 -5.35E-01 -2.92E-01 -3.50E-01 7.03E-01
15 singlet -65.242244 5.14 41449 241.265 5.56E-03 -1.72E-01 -8.46E-02 8.52E-02 2.10E-01
16 singlet -65.241710 5.15 41566 240.585 3.41E-03 4.49E-02 1.10E-01 -1.12E-01 1.64E-01
17 singlet -65.236462 5.30 42718 234.098 1.63E-02 6.14E-02 -2.37E-01 2.55E-01 3.54E-01
18 singlet -65.236275 5.30 42759 233.874 3.72E-02 -2.47E-01 2.97E-01 -3.70E-01 5.35E-01
19 singlet -65.233867 5.37 43287 231.018 6.89E-04 2.28E-02 -3.13E-02 6.11E-02 7.24E-02
20 singlet -65.233036 5.39 43469 230.049 1.16E-02 2.20E-03 -2.32E-01 -1.84E-01 2.96E-01
21 singlet -65.232311 5.41 43629 229.209 1.16E-03 -5.56E-02 -7.52E-02 -3.72E-03 9.37E-02
22 singlet -65.230407 5.46 44047 227.035 3.83E-01 -1.55 -6.68E-01 -7.60E-03 1.69
23 singlet -65.228672 5.51 44427 225.089 1.85E-03 2.29E-02 1.00E-01 5.53E-02 1.17E-01
24 singlet -65.227379 5.54 44711 223.661 5.10E-03 -1.53E-01 1.01E-01 6.14E-02 1.93E-01
25 singlet -65.223943 5.64 45465 219.950 4.94E-02 1.86E-01 -3.29E-01 -4.63E-01 5.98E-01
26 singlet -65.223360 5.65 45593 219.333 2.89E-02 -1.98E-01 2.08E-01 3.54E-01 4.56E-01
27 singlet -65.222876 5.67 45699 218.824 6.43E-03 4.69E-02 -1.67E-01 -1.26E-01 2.15E-01
28 singlet -65.222339 5.68 45817 218.261 6.32E-03 4.61E-03 -6.12E-02 2.04E-01 2.13E-01
29 singlet -65.220855 5.72 46143 216.720 1.06E-02 7.14E-02 2.34E-01 1.24E-01 2.75E-01
30 singlet -65.219851 5.75 46363 215.690 4.03E-03 6.51E-02 1.55E-01 1.66E-02 1.69E-01
31 singlet -65.219586 5.76 46421 215.420 7.82E-03 -7.41E-02 -2.13E-01 -6.52E-02 2.35E-01
32 singlet -65.219278 5.76 46489 215.107 1.12E-02 1.49E-01 -6.81E-02 2.29E-01 2.82E-01
33 singlet -65.218093 5.80 46749 213.910 5.02E-03 -6.57E-02 5.80E-02 1.66E-01 1.88E-01
34 singlet -65.217145 5.82 46957 212.962 5.26E-02 5.22E-01 2.93E-01 -9.99E-02 6.07E-01
35 singlet -65.214774 5.89 47478 210.628 2.79E-02 3.80E-01 -1.11E-01 1.90E-01 4.40E-01
36 singlet -65.213998 5.91 47648 209.875 1.49E-02 -3.19E-01 1.36E-03 3.17E-02 3.20E-01
37 singlet -65.213087 5.93 47848 208.998 5.17E-03 -8.34E-02 1.31E-01 -1.06E-01 1.88E-01
38 singlet -65.211579 5.97 48179 207.562 1.15E-01 3.70E-01 -5.38E-01 5.99E-01 8.87E-01
39 singlet -65.209394 6.03 48658 205.517 5.28E-03 1.08E-01 1.49E-01 3.91E-02 1.89E-01
40 singlet -65.209198 6.04 48701 205.335 6.20E-03 6.35E-02 1.94E-01 2.19E-03 2.04E-01
41 singlet -65.208733 6.05 48803 204.906 1.85E-02 1.07E-01 -1.60E-01 -2.96E-01 3.54E-01
42 singlet -65.207644 6.08 49042 203.907 5.63E-02 3.81E-01 -1.67E-01 4.52E-01 6.15E-01
43 singlet -65.207310 6.09 49116 203.603 1.68E-02 3.13E-01 -1.21E-01 -2.07E-03 3.36E-01
44 singlet -65.206673 6.11 49256 203.025 8.27E-03 5.85E-02 7.31E-02 -2.15E-01 2.35E-01
45 singlet -65.206287 6.12 49340 202.676 6.10E-02 -3.20E-01 4.93E-01 -2.48E-01 6.38E-01
46 singlet -65.203425 6.20 49968 200.129 3.00E-03 3.74E-02 -6.91E-02 -1.16E-01 1.40E-01
47 singlet -65.202762 6.21 50114 199.548 4.66E-04 5.40E-02 5.89E-03 1.05E-02 5.53E-02
48 singlet -65.201680 6.24 50351 198.606 9.43E-04 4.37E-02 -3.09E-02 5.73E-02 7.85E-02
49 singlet -65.201236 6.25 50449 198.223 2.53E-03 2.18E-02 7.17E-02 1.04E-01 1.28E-01
50 singlet -65.200958 6.26 50510 197.984 8.99E-03 6.87E-03 2.02E-01 -1.32E-01 2.42E-01
51 singlet -65.200674 6.27 50572 197.739 1.97E-03 9.42E-02 -6.32E-02 2.91E-03 1.13E-01
52 singlet -65.198264 6.34 51101 195.693 7.73E-04 -5.08E-02 1.04E-02 -4.78E-02 7.05E-02
53 singlet -65.197502 6.36 51268 195.054 3.06E-03 5.59E-02 1.17E-01 5.18E-02 1.40E-01
54 singlet -65.195758 6.40 51651 193.609 1.84E-02 -2.79E-01 1.43E-02 -1.99E-01 3.43E-01
55 singlet -65.194391 6.44 51951 192.490 2.65E-03 1.11E-01 3.01E-02 5.83E-02 1.29E-01
56 singlet -65.194185 6.45 51996 192.324 4.79E-03 -3.91E-02 -1.07E-01 1.31E-01 1.74E-01
57 singlet -65.193446 6.47 52158 191.725 1.10E-03 -7.43E-02 -4.72E-03 3.76E-02 8.34E-02
58 singlet -65.192657 6.49 52332 191.091 7.20E-04 4.01E-02 -4.16E-02 -3.44E-02 6.73E-02
59 singlet -65.192205 6.50 52431 190.729 9.63E-03 1.12E-01 -1.50E-01 -1.58E-01 2.45E-01
60 singlet -65.191817 6.51 52516 190.420 2.11E-02 6.12E-02 -2.34E-01 -2.71E-01 3.63E-01
61 singlet -65.191263 6.53 52638 189.980 6.29E-03 -8.07E-02 -1.74E-01 4.82E-02 1.98E-01
62 singlet -65.188757 6.59 53188 188.016 6.30E-04 3.49E-02 -3.29E-02 -3.99E-02 6.25E-02
63 singlet -65.188176 6.61 53315 187.566 3.31E-03 1.32E-02 -1.33E-01 5.11E-02 1.43E-01
64 singlet -65.187968 6.62 53361 187.406 3.31E-03 -5.06E-02 -1.27E-01 -4.03E-02 1.42E-01
65 singlet -65.187332 6.63 53500 186.917 1.33E-02 -2.68E-01 6.94E-02 7.34E-02 2.86E-01
66 singlet -65.187064 6.64 53559 186.711 1.08E-02 1.67E-01 1.38E-01 1.38E-01 2.57E-01
67 singlet -65.186602 6.65 53661 186.359 3.43E-03 1.26E-01 -2.65E-02 6.59E-02 1.45E-01
68 singlet -65.186162 6.66 53757 186.024 1.66E-02 2.70E-01 1.49E-01 7.86E-02 3.19E-01
69 singlet -65.185784 6.68 53840 185.737 1.84E-05 -4.25E-03 4.15E-03 -8.80E-03 1.04E-02
70 singlet -65.185458 6.68 53912 185.491 5.46E-03 -4.22E-02 -1.42E-01 1.05E-01 1.82E-01
71 singlet -65.184860 6.70 54043 185.040 4.17E-02 -3.01E-01 -3.66E-01 1.71E-01 5.04E-01
72 singlet -65.184696 6.70 54079 184.917 3.05E-03 1.04E-01 -8.74E-02 9.11E-03 1.36E-01
73 singlet -65.184272 6.72 54172 184.599 1.17E-02 -3.51E-02 1.85E-01 -1.88E-01 2.67E-01
74 singlet -65.183616 6.73 54316 184.110 4.61E-02 1.85E-01 4.02E-01 -2.88E-01 5.28E-01
75 singlet -65.183515 6.74 54338 184.035 1.04E-02 1.68E-01 9.22E-02 -1.62E-01 2.51E-01
76 singlet -65.183055 6.75 54439 183.693 6.21E-03 1.04E-01 8.57E-02 -1.39E-01 1.93E-01
77 singlet -65.181881 6.78 54697 182.828 1.54E-02 -1.48E-01 -2.63E-01 4.05E-02 3.04E-01
78 singlet -65.181472 6.79 54787 182.528 9.44E-03 1.38E-01 1.84E-01 -5.93E-02 2.38E-01
79 singlet -65.181189 6.80 54849 182.322 4.73E-02 -4.76E-01 -2.34E-01 3.97E-02 5.32E-01
80 singlet -65.180786 6.81 54937 182.028 3.62E-02 3.66E-01 2.82E-01 -5.69E-02 4.66E-01
81 singlet -65.179148 6.86 55296 180.845 7.03E-03 6.21E-03 -1.03E-01 1.76E-01 2.04E-01
82 singlet -65.177838 6.89 55584 179.910 1.10E-02 8.46E-02 -1.49E-01 -1.88E-01 2.55E-01
83 singlet -65.177423 6.90 55675 179.615 1.51E-02 -2.00E-01 1.52E-01 -1.62E-01 2.99E-01
84 singlet -65.176790 6.92 55814 179.168 1.76E-02 2.16E-01 -1.71E-01 1.67E-01 3.22E-01
85 singlet -65.176022 6.94 55983 178.629 2.42E-02 -6.71E-02 3.26E-01 -1.76E-01 3.77E-01
86 singlet -65.175492 6.96 56099 178.258 1.84E-02 2.24E-02 -2.55E-01 2.05E-01 3.28E-01
87 singlet -65.175362 6.96 56128 178.167 2.43E-01 -1.84E-01 8.49E-01 -8.19E-01 1.19
88 singlet -65.174379 6.99 56343 177.485 9.97E-03 -1.92E-01 1.31E-01 -6.42E-02 2.41E-01
89 singlet -65.174149 6.99 56394 177.327 3.71E-02 3.65E-01 -8.41E-02 2.75E-01 4.65E-01
90 singlet -65.173964 7.00 56434 177.199 6.43E-03 2.17E-02 1.43E-01 -1.28E-01 1.93E-01
91 singlet -65.173417 7.01 56554 176.823 3.98E-03 -1.00E-01 9.33E-02 6.59E-02 1.52E-01
92 singlet -65.173367 7.01 56565 176.789 2.27E-02 2.66E-01 -1.79E-01 -1.71E-01 3.64E-01
93 singlet -65.173224 7.02 56597 176.690 8.53E-03 -5.93E-03 1.81E-01 -1.29E-01 2.22E-01
94 singlet -65.172624 7.03 56728 176.281 7.25E-03 -1.80E-01 -9.74E-02 1.08E-02 2.05E-01
95 singlet -65.172276 7.04 56805 176.043 5.00E-03 -1.23E-02 -1.34E-01 1.04E-01 1.70E-01
96 singlet -65.171876 7.05 56893 175.771 4.90E-02 -3.90E-02 4.97E-01 -1.86E-01 5.33E-01
97 singlet -65.171412 7.07 56994 175.457 2.10E-02 1.37E-01 -2.02E-01 2.48E-01 3.49E-01
98 singlet -65.169742 7.11 57361 174.336 1.28E-02 1.61E-01 -1.89E-01 1.08E-01 2.71E-01
99 singlet -65.169671 7.11 57377 174.289 2.35E-03 9.49E-02 -6.69E-02 3.06E-03 1.16E-01
100 singlet -65.168946 7.13 57536 173.807 9.90E-02 1.23E-01 -6.46E-01 3.65E-01 7.52E-01
101 singlet -65.168217 7.15 57696 173.325 8.14E-02 6.11E-02 2.81E-01 -6.17E-01 6.81E-01
102 singlet -65.167858 7.16 57774 173.089 2.23E-04 2.19E-03 3.01E-02 -1.90E-02 3.56E-02
103 singlet -65.167516 7.17 57849 172.864 1.20E-02 -1.20E-01 -2.30E-01 -2.48E-02 2.61E-01
104 singlet -65.167033 7.19 57956 172.548 8.32E-03 -7.89E-02 -1.34E-01 -1.51E-01 2.17E-01
105 singlet -65.166760 7.19 58015 172.370 1.76E-02 -8.45E-02 6.86E-02 -2.97E-01 3.16E-01
106 singlet -65.166613 7.20 58048 172.274 1.65E-02 1.82E-01 -1.23E-01 2.13E-01 3.06E-01
107 singlet -65.166409 7.20 58092 172.141 8.23E-03 -1.86E-01 -2.21E-02 1.06E-01 2.16E-01
108 singlet -65.166150 7.21 58149 171.973 1.08E-02 2.47E-02 -1.63E-01 1.84E-01 2.47E-01
109 singlet -65.165826 7.22 58220 171.763 6.22E-03 -5.27E-02 3.95E-02 -1.75E-01 1.87E-01
110 singlet -65.165464 7.23 58300 171.529 2.10E-03 3.42E-02 3.95E-02 9.57E-02 1.09E-01
111 singlet -65.165211 7.24 58355 171.366 2.85E-03 5.92E-02 -1.09E-01 -2.46E-02 1.26E-01
112 singlet -65.164975 7.24 58407 171.213 2.35E-03 -7.36E-02 1.71E-02 -8.69E-02 1.15E-01
113 singlet -65.164189 7.26 58580 170.710 7.70E-03 -1.23E-01 1.67E-01 -9.65E-03 2.08E-01
114 singlet -65.163974 7.27 58627 170.572 8.75E-03 1.37E-02 2.20E-01 2.11E-02 2.21E-01
115 singlet -65.163439 7.28 58744 170.231 3.43E-03 -2.28E-02 8.71E-02 -1.05E-01 1.38E-01
116 singlet -65.163308 7.29 58773 170.148 8.33E-02 -1.62E-01 -4.17E-01 5.15E-01 6.83E-01
117 singlet -65.163220 7.29 58792 170.092 4.11E-02 9.68E-02 3.94E-01 -2.55E-01 4.80E-01
118 singlet -65.162650 7.30 58917 169.731 4.20E-02 -3.75E-01 2.35E-01 -1.96E-01 4.84E-01
119 singlet -65.162386 7.31 58975 169.564 2.26E-03 -1.04E-01 2.59E-02 -3.16E-02 1.12E-01
120 singlet -65.162072 7.32 59044 169.366 1.72E-03 4.75E-02 -8.46E-02 1.45E-02 9.81E-02
121 singlet -65.161816 7.33 59100 169.205 2.11E-02 -7.64E-03 -3.02E-01 1.61E-01 3.43E-01
122 singlet -65.160832 7.35 59316 168.589 2.69E-02 -3.75E-01 -9.49E-03 -9.24E-02 3.87E-01
123 singlet -65.160734 7.36 59338 168.528 4.69E-02 4.27E-01 -1.22E-01 2.51E-01 5.10E-01
124 singlet -65.160084 7.37 59481 168.124 4.43E-03 -1.16E-01 -7.23E-02 7.60E-02 1.56E-01
125 singlet -65.159499 7.39 59609 167.762 9.90E-03 -1.84E-02 -1.45E-01 1.82E-01 2.33E-01
126 singlet -65.159127 7.40 59691 167.532 6.44E-03 3.04E-02 1.55E-01 -1.01E-01 1.88E-01
127 singlet -65.158841 7.41 59753 167.356 3.85E-02 -2.08E-01 3.37E-01 -2.33E-01 4.60E-01
128 singlet -65.158757 7.41 59772 167.304 5.31E-03 -3.60E-02 -1.38E-01 9.42E-02 1.71E-01
129 singlet -65.158068 7.43 59923 166.882 2.10E-02 8.29E-02 -2.51E-01 2.12E-01 3.39E-01
130 singlet -65.157023 7.46 60152 166.246 1.17E-03 7.50E-02 2.09E-02 -1.92E-02 8.02E-02
131 singlet -65.156851 7.46 60190 166.142 5.90E-03 -2.78E-02 5.05E-02 1.70E-01 1.79E-01
132 singlet -65.156028 7.48 60371 165.645 2.36E-02 -8.44E-02 -2.64E-01 2.26E-01 3.58E-01
133 singlet -65.155939 7.49 60390 165.591 1.25E-03 -1.23E-02 -8.03E-02 1.58E-02 8.27E-02
134 singlet -65.155615 7.50 60461 165.397 5.40E-03 -1.17E-01 -6.28E-02 -1.08E-01 1.71E-01
135 singlet -65.155331 7.50 60524 165.226 6.47E-03 -1.12E-01 -5.51E-03 1.50E-01 1.87E-01
136 singlet -65.155124 7.51 60569 165.102 1.13E-02 -1.48E-01 -1.95E-01 3.57E-02 2.47E-01
137 singlet -65.154899 7.52 60619 164.967 6.05E-03 1.64E-01 -5.63E-02 5.14E-02 1.81E-01
138 singlet -65.154227 7.53 60766 164.568 1.54E-02 -1.35E-01 -2.06E-01 1.50E-01 2.89E-01
139 singlet -65.153468 7.55 60933 164.118 1.50E-03 2.90E-03 7.67E-02 4.71E-02 9.01E-02
140 singlet -65.152569 7.58 61130 163.588 7.94E-03 1.21E-01 3.40E-02 -1.64E-01 2.06E-01
141 singlet -65.152442 7.58 61158 163.513 5.77E-03 1.21E-01 1.09E-01 -6.58E-02 1.76E-01
142 singlet -65.152135 7.59 61225 163.333 9.51E-03 -2.21E-01 -3.48E-02 3.31E-02 2.26E-01
143 singlet -65.151967 7.60 61262 163.235 2.20E-02 -3.22E-01 -1.16E-01 2.89E-02 3.44E-01
144 singlet -65.151934 7.60 61269 163.216 7.24E-03 9.75E-02 1.40E-01 -9.88E-02 1.97E-01
145 singlet -65.151435 7.61 61379 162.924 9.35E-04 4.56E-02 -2.97E-02 -4.52E-02 7.08E-02
146 singlet -65.151068 7.62 61459 162.711 2.85E-03 1.20E-01 5.13E-03 2.64E-02 1.23E-01
147 singlet -65.150797 7.63 61519 162.553 4.19E-02 4.59E-01 1.01E-01 5.57E-02 4.73E-01
148 singlet -65.150329 7.64 61622 162.282 1.14E-02 1.89E-01 9.12E-02 1.31E-01 2.47E-01
149 singlet -65.150277 7.64 61633 162.252 2.28E-03 -5.24E-02 -2.30E-02 9.44E-02 1.10E-01
150 singlet -65.149954 7.65 61704 162.066 3.84E-03 -2.86E-02 -1.40E-01 8.98E-03 1.43E-01
151 singlet -65.149896 7.65 61717 162.033 1.28E-02 -1.59E-01 -1.79E-01 -1.04E-01 2.61E-01
152 singlet -65.149235 7.67 61862 161.653 5.17E-03 1.43E-01 8.39E-02 3.88E-03 1.66E-01
153 singlet -65.148454 7.69 62033 161.206 6.56E-04 -8.72E-03 -5.13E-02 2.77E-02 5.89E-02
154 singlet -65.148031 7.70 62126 160.965 4.69E-03 -8.21E-03 1.48E-01 -5.32E-02 1.57E-01
155 singlet -65.147922 7.71 62150 160.903 6.27E-03 1.68E-01 -6.15E-02 2.96E-02 1.82E-01
156 singlet -65.147643 7.71 62211 160.745 4.42E-03 -5.12E-03 9.88E-02 -1.16E-01 1.52E-01
157 singlet -65.147208 7.72 62307 160.498 1.62E-02 -2.03E-01 2.10E-01 -2.41E-02 2.93E-01
158 singlet -65.146782 7.74 62400 160.258 1.29E-02 2.53E-01 6.32E-02 -1.75E-02 2.61E-01
159 singlet -65.146446 7.75 62474 160.069 3.84E-03 -9.95E-02 -6.93E-02 7.46E-02 1.42E-01
160 singlet -65.146313 7.75 62503 159.994 1.07E-02 -2.23E-01 6.87E-02 -4.28E-02 2.37E-01
161 singlet -65.146130 7.75 62543 159.891 1.24E-02 -1.03E-01 -2.43E-02 -2.32E-01 2.55E-01
162 singlet -65.145494 7.77 62683 159.535 2.16E-03 -1.97E-02 -4.18E-02 -9.61E-02 1.06E-01
163 singlet -65.145199 7.78 62748 159.370 7.91E-03 -8.20E-02 1.72E-01 -7.01E-02 2.03E-01
164 singlet -65.145025 7.78 62786 159.274 1.61E-02 2.44E-01 4.54E-02 1.51E-01 2.91E-01
165 singlet -65.144366 7.80 62930 158.908 9.22E-03 -1.43E-01 -1.44E-01 -8.36E-02 2.19E-01
166 singlet -65.144079 7.81 62993 158.749 7.54E-03 3.12E-02 3.00E-02 -1.93E-01 1.98E-01
167 singlet -65.144015 7.81 63007 158.713 3.61E-02 2.98E-01 3.08E-01 -6.54E-02 4.34E-01
168 singlet -65.143573 7.82 63104 158.470 1.48E-02 1.81E-01 8.94E-02 1.90E-01 2.78E-01
169 singlet -65.143069 7.84 63215 158.192 1.53E-02 -2.63E-01 4.70E-02 9.03E-02 2.82E-01
170 singlet -65.142311 7.86 63381 157.777 1.32E-03 4.52E-02 5.49E-02 -4.26E-02 8.29E-02
171 singlet -65.141771 7.87 63500 157.483 7.22E-03 3.40E-03 1.93E-01 9.06E-03 1.93E-01
172 singlet -65.141096 7.89 63648 157.116 1.91E-02 2.20E-01 1.61E-01 1.54E-01 3.14E-01
173 singlet -65.140869 7.90 63698 156.993 2.86E-02 2.22E-01 2.62E-01 1.71E-01 3.84E-01
174 singlet -65.140514 7.91 63776 156.801 3.99E-02 -4.22E-01 1.47E-01 7.32E-02 4.53E-01
175 singlet -65.139787 7.93 63935 156.410 2.06E-03 9.51E-02 2.98E-02 -2.60E-02 1.03E-01
176 singlet -65.139562 7.93 63985 156.289 5.35E-03 -1.25E-01 -9.26E-02 -5.68E-02 1.65E-01
177 singlet -65.139127 7.94 64080 156.056 2.59E-03 -7.23E-02 6.07E-02 6.61E-02 1.15E-01
178 singlet -65.138947 7.95 64120 155.960 5.21E-03 2.91E-02 4.59E-02 1.54E-01 1.63E-01
179 singlet -65.138484 7.96 64221 155.713 2.94E-02 -2.44E-01 -3.36E-02 2.99E-01 3.88E-01
180 singlet -65.138325 7.97 64256 155.629 2.27E-03 1.00E-01 1.91E-02 -3.43E-02 1.07E-01
181 singlet -65.138180 7.97 64288 155.552 1.78E-02 2.98E-01 -4.05E-02 -2.00E-02 3.02E-01
182 singlet -65.138054 7.97 64316 155.485 2.88E-03 -8.78E-02 5.16E-02 -6.60E-02 1.21E-01
183 singlet -65.137568 7.99 64422 155.227 4.43E-03 -1.12E-01 -5.80E-02 -8.15E-02 1.50E-01
184 singlet -65.137383 7.99 64463 155.130 5.42E-03 1.63E-01 -1.26E-02 -3.04E-02 1.66E-01
185 singlet -65.136780 8.01 64595 154.812 2.63E-03 2.30E-02 -2.21E-03 -1.13E-01 1.15E-01
186 singlet -65.136532 8.02 64650 154.681 9.17E-03 -7.65E-02 1.71E-01 -1.06E-01 2.16E-01
187 singlet -65.136255 8.02 64710 154.536 4.14E-03 3.89E-03 2.90E-02 -1.42E-01 1.45E-01
188 singlet -65.136013 8.03 64764 154.409 3.72E-03 -1.13E-01 7.11E-02 3.01E-02 1.37E-01
189 singlet -65.135705 8.04 64831 154.249 7.49E-03 -7.73E-02 -1.37E-01 1.14E-01 1.95E-01
190 singlet -65.135533 8.04 64869 154.159 1.35E-02 -9.87E-02 9.93E-02 -2.21E-01 2.61E-01
191 singlet -65.135166 8.05 64950 153.967 3.36E-02 -2.35E-01 -3.18E-02 -3.37E-01 4.13E-01
192 singlet -65.134798 8.06 65030 153.776 1.32E-03 -1.18E-02 -6.59E-04 -8.10E-02 8.19E-02
193 singlet -65.134020 8.08 65201 153.374 8.98E-04 -2.16E-02 -6.13E-03 6.34E-02 6.73E-02
194 singlet -65.133816 8.09 65246 153.269 3.07E-03 3.66E-02 -1.16E-01 2.52E-02 1.24E-01
195 singlet -65.133128 8.11 65397 152.914 5.85E-03 -5.43E-02 1.25E-01 1.03E-01 1.71E-01
196 singlet -65.133066 8.11 65410 152.883 2.68E-03 -7.80E-02 8.50E-02 -1.30E-02 1.16E-01
197 singlet -65.132679 8.12 65495 152.684 1.25E-02 1.05E-01 1.83E-01 -1.35E-01 2.51E-01
198 singlet -65.132511 8.12 65532 152.598 2.82E-03 -3.05E-02 -1.14E-01 1.60E-02 1.19E-01
199 singlet -65.132338 8.13 65570 152.510 1.57E-02 -2.27E-01 2.98E-02 1.62E-01 2.81E-01
200 singlet -65.132050 8.14 65633 152.363 3.73E-03 -1.07E-01 8.45E-02 -1.10E-02 1.36E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.98Osc. strength : 1.60E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.7969 94a -1.1386 9.26
89a -6.7969 95a -1.0663 18.52
90a -6.7728 93a -1.3012 50.32
90a -6.7728 94a -1.1386 3.86
90a -6.7728 95a -1.0663 8.26
91a -6.7312 93a -1.3012 5.83
91a -6.7312 95a -1.0663 1.23

2 singlet∆E (eV): 3.98Osc. strength : 4.64E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.7969 93a -1.3012 57
89a -6.7969 94a -1.1386 4.21
89a -6.7969 95a -1.0663 7.85
90a -6.7728 94a -1.1386 8.93
90a -6.7728 95a -1.0663 17.54
91a -6.7312 95a -1.0663 1.94

3 singlet∆E (eV): 4.33Osc. strength : 3.58E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.3598 93a -1.3012 2.41
92a -6.3178 93a -1.3012 95.06

4 singlet∆E (eV): 4.37Osc. strength : 7.08E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.6272 96a -0.7880 1.16
92a -6.3178 94a -1.1386 69.32
92a -6.3178 95a -1.0663 25.04

5 singlet∆E (eV): 4.62Osc. strength : 2.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.7312 93a -1.3012 7.41
92a -6.3178 94a -1.1386 22.42
92a -6.3178 95a -1.0663 64.72

6 singlet∆E (eV): 4.71Osc. strength : 6.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.9298 93a -1.3012 1.6
84a -8.7127 95a -1.0663 1.22
87a -7.6272 94a -1.1386 2.15
87a -7.6272 95a -1.0663 1.11
88a -7.3598 96a -0.7880 3.53
90a -6.7728 94a -1.1386 1.3
91a -6.7312 94a -1.1386 24.67
91a -6.7312 95a -1.0663 12.53
92a -6.3178 96a -0.7880 47.87

7 singlet∆E (eV): 4.77Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.6272 94a -1.1386 1.39
89a -6.7969 96a -0.7880 4.51
90a -6.7728 94a -1.1386 4.55
90a -6.7728 95a -1.0663 3.48
90a -6.7728 96a -0.7880 1.63
91a -6.7312 94a -1.1386 40.37
91a -6.7312 95a -1.0663 9.4
92a -6.3178 96a -0.7880 30.73

8 singlet∆E (eV): 4.79Osc. strength : 1.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.7969 94a -1.1386 20.59
89a -6.7969 95a -1.0663 11.73
89a -6.7969 96a -0.7880 14
90a -6.7728 94a -1.1386 26.8
90a -6.7728 95a -1.0663 11.41
91a -6.7312 94a -1.1386 4.67
92a -6.3178 96a -0.7880 5.88
92a -6.3178 97a -0.6549 1.09

9 singlet∆E (eV): 4.81Osc. strength : 1.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.7969 94a -1.1386 27.57
89a -6.7969 95a -1.0663 14.26
90a -6.7728 94a -1.1386 20.22
90a -6.7728 95a -1.0663 8.14
90a -6.7728 96a -0.7880 18.24
91a -6.7312 96a -0.7880 4.47
92a -6.3178 96a -0.7880 3.09

10 singlet∆E (eV): 4.85Osc. strength : 1.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.7312 95a -1.0663 1.62
91a -6.7312 98a -0.5067 4.93
92a -6.3178 97a -0.6549 87.12

11 singlet∆E (eV): 4.94Osc. strength : 1.13E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.6272 93a -1.3012 2.77
88a -7.3598 94a -1.1386 1.14
88a -7.3598 95a -1.0663 2.76
90a -6.7728 93a -1.3012 5.59
91a -6.7312 93a -1.3012 61.65
91a -6.7312 95a -1.0663 1.01
91a -6.7312 96a -0.7880 10.15
92a -6.3178 94a -1.1386 1.56
92a -6.3178 95a -1.0663 3.95
92a -6.3178 98a -0.5067 2.01

12 singlet∆E (eV): 4.99Osc. strength : 3.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.7728 97a -0.6549 1.63
91a -6.7312 97a -0.6549 16.01
92a -6.3178 98a -0.5067 75.8

13 singlet∆E (eV): 5.03Osc. strength : 2.06E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.6272 95a -1.0663 1.21
88a -7.3598 94a -1.1386 1.65
89a -6.7969 97a -0.6549 1.45
90a -6.7728 95a -1.0663 1.86
90a -6.7728 96a -0.7880 1.61
91a -6.7312 93a -1.3012 7.29
91a -6.7312 94a -1.1386 16.21
91a -6.7312 95a -1.0663 44.13
91a -6.7312 96a -0.7880 13.42
92a -6.3178 97a -0.6549 1.68

14 singlet∆E (eV): 5.06Osc. strength : 6.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.6272 95a -1.0663 1.04
88a -7.3598 94a -1.1386 5.08
88a -7.3598 95a -1.0663 1.59
90a -6.7728 93a -1.3012 1.94
90a -6.7728 95a -1.0663 1.22
90a -6.7728 96a -0.7880 5.38
91a -6.7312 93a -1.3012 4.99
91a -6.7312 94a -1.1386 3.67
91a -6.7312 95a -1.0663 18.26
91a -6.7312 96a -0.7880 49.62

15 singlet∆E (eV): 5.14Osc. strength : 5.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.7969 93a -1.3012 7.57
89a -6.7969 94a -1.1386 7.11
89a -6.7969 95a -1.0663 6.52
90a -6.7728 93a -1.3012 30.84
90a -6.7728 94a -1.1386 18.17
90a -6.7728 95a -1.0663 20.08
90a -6.7728 96a -0.7880 2.17
90a -6.7728 97a -0.6549 1.47
91a -6.7312 93a -1.3012 2.72

16 singlet∆E (eV): 5.15Osc. strength : 3.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.7969 93a -1.3012 30.95
89a -6.7969 94a -1.1386 20.46
89a -6.7969 95a -1.0663 19.75
89a -6.7969 96a -0.7880 1.99
89a -6.7969 97a -0.6549 2.66
90a -6.7728 93a -1.3012 5.5
90a -6.7728 94a -1.1386 6.45
90a -6.7728 95a -1.0663 7.96

17 singlet∆E (eV): 5.30Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.3598 93a -1.3012 1.66
89a -6.7969 93a -1.3012 1.49
89a -6.7969 94a -1.1386 1.77
89a -6.7969 95a -1.0663 1.09
89a -6.7969 97a -0.6549 39.38
89a -6.7969 98a -0.5067 18.67
89a -6.7969 100a 0.0696 2.15
90a -6.7728 93a -1.3012 1.47
90a -6.7728 97a -0.6549 20.84
90a -6.7728 98a -0.5067 1.58

18 singlet∆E (eV): 5.30Osc. strength : 3.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.3598 93a -1.3012 5.01
89a -6.7969 97a -0.6549 16.49
89a -6.7969 98a -0.5067 3.69
90a -6.7728 94a -1.1386 1.23
90a -6.7728 96a -0.7880 1.03
90a -6.7728 97a -0.6549 23.1
90a -6.7728 98a -0.5067 29.25
90a -6.7728 100a 0.0696 1.55
91a -6.7312 97a -0.6549 5.99
91a -6.7312 98a -0.5067 3.23

19 singlet∆E (eV): 5.37Osc. strength : 6.89E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.7969 94a -1.1386 3.51
89a -6.7969 95a -1.0663 10.21
89a -6.7969 96a -0.7880 3.2
90a -6.7728 94a -1.1386 3.17
90a -6.7728 95a -1.0663 9.67
90a -6.7728 96a -0.7880 59.47
91a -6.7312 95a -1.0663 1.13
91a -6.7312 96a -0.7880 4.91

20 singlet∆E (eV): 5.39Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.3598 98a -0.5067 1.57
90a -6.7728 97a -0.6549 9.25
91a -6.7312 97a -0.6549 58.15
91a -6.7312 98a -0.5067 3.04
92a -6.3178 97a -0.6549 1.67
92a -6.3178 98a -0.5067 16.77
92a -6.3178 100a 0.0696 5.49

21 singlet∆E (eV): 5.41Osc. strength : 1.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.3598 93a -1.3012 1.07
89a -6.7969 94a -1.1386 3.23
89a -6.7969 95a -1.0663 8.78
89a -6.7969 96a -0.7880 71.94
90a -6.7728 94a -1.1386 2.14
90a -6.7728 95a -1.0663 6.86
90a -6.7728 96a -0.7880 3.08

22 singlet∆E (eV): 5.46Osc. strength : 3.83E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.6272 95a -1.0663 1.27
88a -7.3598 93a -1.3012 77.31
89a -6.7969 96a -0.7880 1.23
89a -6.7969 97a -0.6549 4.49
90a -6.7728 100a 0.0696 1.15
91a -6.7312 98a -0.5067 1.42
92a -6.3178 93a -1.3012 1.75

23 singlet∆E (eV): 5.51Osc. strength : 1.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.3598 97a -0.6549 5.05
90a -6.7728 98a -0.5067 5.74
91a -6.7312 97a -0.6549 1.13
91a -6.7312 98a -0.5067 56.41
92a -6.3178 97a -0.6549 2.94
92a -6.3178 98a -0.5067 1.33
92a -6.3178 99a -0.0385 14.6
92a -6.3178 100a 0.0696 1.45
92a -6.3178 101a 0.2742 1.35
92a -6.3178 102a 0.4286 1.61

24 singlet∆E (eV): 5.54Osc. strength : 5.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.6272 93a -1.3012 1.25
88a -7.3598 94a -1.1386 74.67
88a -7.3598 95a -1.0663 5.06
90a -6.7728 96a -0.7880 1.31
91a -6.7312 96a -0.7880 7.82

25 singlet∆E (eV): 5.64Osc. strength : 4.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.6272 93a -1.3012 27.89
88a -7.3598 95a -1.0663 20.59
89a -6.7969 100a 0.0696 1
90a -6.7728 97a -0.6549 2.03
91a -6.7312 93a -1.3012 1.25
91a -6.7312 98a -0.5067 5.48
92a -6.3178 99a -0.0385 28.34
92a -6.3178 101a 0.2742 1.52

26 singlet∆E (eV): 5.65Osc. strength : 2.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.6272 93a -1.3012 18.43
88a -7.3598 95a -1.0663 12.11
89a -6.7969 98a -0.5067 1.03
90a -6.7728 98a -0.5067 1.24
91a -6.7312 97a -0.6549 1.24
91a -6.7312 98a -0.5067 7.94
91a -6.7312 100a 0.0696 1.15
92a -6.3178 99a -0.0385 43.72
92a -6.3178 101a 0.2742 2.73

27 singlet∆E (eV): 5.67Osc. strength : 6.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.7312 97a -0.6549 6.45
91a -6.7312 101a 0.2742 2.13
92a -6.3178 100a 0.0696 79.08
92a -6.3178 101a 0.2742 1.72

28 singlet∆E (eV): 5.68Osc. strength : 6.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.4639 94a -1.1386 1.41
85a -8.4639 95a -1.0663 1.69
85a -8.4639 96a -0.7880 8.68
86a -8.3591 93a -1.3012 1.58
86a -8.3591 94a -1.1386 22.5
86a -8.3591 95a -1.0663 25.12
86a -8.3591 96a -0.7880 11.1
87a -7.6272 93a -1.3012 2.84
87a -7.6272 94a -1.1386 4.91
87a -7.6272 95a -1.0663 1.61

29 singlet∆E (eV): 5.72Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.4639 95a -1.0663 1.1
85a -8.4639 96a -0.7880 2.85
86a -8.3591 94a -1.1386 3.47
86a -8.3591 95a -1.0663 1.7
87a -7.6272 93a -1.3012 32.33
87a -7.6272 94a -1.1386 3.39
88a -7.3598 93a -1.3012 1.14
88a -7.3598 94a -1.1386 5.75
88a -7.3598 95a -1.0663 37.6
92a -6.3178 100a 0.0696 1.54

30 singlet∆E (eV): 5.75Osc. strength : 4.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.4639 94a -1.1386 19.3
85a -8.4639 95a -1.0663 18.47
85a -8.4639 96a -0.7880 11.73
86a -8.3591 96a -0.7880 11.01
87a -7.6272 93a -1.3012 2.9
89a -6.7969 97a -0.6549 3.57
89a -6.7969 98a -0.5067 1.75
90a -6.7728 97a -0.6549 6.4
90a -6.7728 98a -0.5067 10.8
91a -6.7312 98a -0.5067 1.26

31 singlet∆E (eV): 5.76Osc. strength : 7.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.4639 94a -1.1386 6.73
85a -8.4639 95a -1.0663 6.4
85a -8.4639 96a -0.7880 4.56
86a -8.3591 96a -0.7880 3.61
88a -7.3598 95a -1.0663 4.33
88a -7.3598 97a -0.6549 1.42
89a -6.7969 97a -0.6549 9.05
89a -6.7969 98a -0.5067 2.86
90a -6.7728 97a -0.6549 15.33
90a -6.7728 98a -0.5067 27.38

32 singlet∆E (eV): 5.76Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.3591 95a -1.0663 1.14
87a -7.6272 93a -1.3012 1.62
87a -7.6272 94a -1.1386 21.36
87a -7.6272 95a -1.0663 1.74
87a -7.6272 98a -0.5067 1.78
88a -7.3598 93a -1.3012 1.16
88a -7.3598 95a -1.0663 1.5
88a -7.3598 96a -0.7880 2.11
88a -7.3598 97a -0.6549 8
89a -6.7969 97a -0.6549 1.75

33 singlet∆E (eV): 5.80Osc. strength : 5.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.6272 93a -1.3012 1.29
89a -6.7969 97a -0.6549 12.62
89a -6.7969 98a -0.5067 61.37
90a -6.7728 97a -0.6549 8.47
90a -6.7728 98a -0.5067 6.24
92a -6.3178 101a 0.2742 1.91

34 singlet∆E (eV): 5.82Osc. strength : 5.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.3591 95a -1.0663 1.88
87a -7.6272 94a -1.1386 42.28
87a -7.6272 95a -1.0663 1.11
88a -7.3598 96a -0.7880 12.32
88a -7.3598 97a -0.6549 2.4
89a -6.7969 97a -0.6549 1.15
89a -6.7969 98a -0.5067 1.74
90a -6.7728 98a -0.5067 2.62
91a -6.7312 94a -1.1386 1.45
91a -6.7312 100a 0.0696 4.46

35 singlet∆E (eV): 5.89Osc. strength : 2.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.6272 95a -1.0663 27.45
87a -7.6272 98a -0.5067 4.28
88a -7.3598 97a -0.6549 23.44
91a -6.7312 98a -0.5067 5.24
92a -6.3178 97a -0.6549 1.25
92a -6.3178 99a -0.0385 1.61
92a -6.3178 101a 0.2742 15.69
92a -6.3178 102a 0.4286 3.15
92a -6.3178 103a 0.5364 3.88
92a -6.3178 105a 0.6660 1.89

36 singlet∆E (eV): 5.91Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.6272 95a -1.0663 44.01
87a -7.6272 98a -0.5067 1.38
88a -7.3598 93a -1.3012 2.66
88a -7.3598 96a -0.7880 16.53
88a -7.3598 97a -0.6549 9.01
91a -6.7312 95a -1.0663 1.16
91a -6.7312 98a -0.5067 1.72
91a -6.7312 100a 0.0696 2.18
92a -6.3178 101a 0.2742 4.2
92a -6.3178 102a 0.4286 2.99

37 singlet∆E (eV): 5.93Osc. strength : 5.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.6272 97a -0.6549 20.55
88a -7.3598 95a -1.0663 1.1
88a -7.3598 96a -0.7880 3.82
88a -7.3598 98a -0.5067 31.61
90a -6.7728 99a -0.0385 1.49
91a -6.7312 99a -0.0385 14.8
91a -6.7312 102a 0.4286 1.51
91a -6.7312 103a 0.5364 1.61
92a -6.3178 102a 0.4286 6.42
92a -6.3178 103a 0.5364 3.01

38 singlet∆E (eV): 5.97Osc. strength : 1.15E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.9298 93a -1.3012 5.11
84a -8.7127 94a -1.1386 2.67
84a -8.7127 95a -1.0663 4.48
85a -8.4639 93a -1.3012 8.02
86a -8.3591 93a -1.3012 2.64
86a -8.3591 94a -1.1386 1.39
87a -7.6272 94a -1.1386 6.36
87a -7.6272 95a -1.0663 5.22
87a -7.6272 96a -0.7880 1.51
87a -7.6272 97a -0.6549 1.79

39 singlet∆E (eV): 6.03Osc. strength : 5.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.3591 93a -1.3012 6.57
87a -7.6272 96a -0.7880 3.82
87a -7.6272 97a -0.6549 2.65
87a -7.6272 98a -0.5067 2.39
88a -7.3598 97a -0.6549 21.19
90a -6.7728 100a 0.0696 7.32
91a -6.7312 100a 0.0696 5.44
92a -6.3178 102a 0.4286 20.42
92a -6.3178 103a 0.5364 12.05
92a -6.3178 105a 0.6660 6.24

40 singlet∆E (eV): 6.04Osc. strength : 6.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.4639 94a -1.1386 6.28
85a -8.4639 95a -1.0663 2.63
86a -8.3591 93a -1.3012 41.11
86a -8.3591 94a -1.1386 3.49
86a -8.3591 95a -1.0663 1.69
87a -7.6272 96a -0.7880 15.12
87a -7.6272 97a -0.6549 1.69
88a -7.3598 95a -1.0663 1.06
88a -7.3598 97a -0.6549 3.75
88a -7.3598 98a -0.5067 1.03

41 singlet∆E (eV): 6.05Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.6272 96a -0.7880 3.84
87a -7.6272 97a -0.6549 9.3
88a -7.3598 97a -0.6549 1.02
88a -7.3598 98a -0.5067 14.16
89a -6.7969 100a 0.0696 1.99
89a -6.7969 101a 0.2742 1.21
90a -6.7728 99a -0.0385 2.67
90a -6.7728 100a 0.0696 1.7
91a -6.7312 99a -0.0385 25.33
91a -6.7312 100a 0.0696 1.99

42 singlet∆E (eV): 6.08Osc. strength : 5.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.4639 93a -1.3012 2.04
85a -8.4639 94a -1.1386 1.01
86a -8.3591 93a -1.3012 2.29
87a -7.6272 95a -1.0663 1.75
88a -7.3598 97a -0.6549 1.63
89a -6.7969 100a 0.0696 7.18
89a -6.7969 101a 0.2742 4.1
90a -6.7728 97a -0.6549 1.54
90a -6.7728 100a 0.0696 35.86
90a -6.7728 101a 0.2742 10.05

43 singlet∆E (eV): 6.09Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.4639 93a -1.3012 1.5
86a -8.3591 93a -1.3012 10.77
86a -8.3591 94a -1.1386 2.89
87a -7.6272 96a -0.7880 9.15
89a -6.7969 97a -0.6549 2.11
89a -6.7969 99a -0.0385 3.24
89a -6.7969 100a 0.0696 26.67
89a -6.7969 101a 0.2742 11.14
89a -6.7969 103a 0.5364 1.14
90a -6.7728 100a 0.0696 5.1

44 singlet∆E (eV): 6.11Osc. strength : 8.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.7127 93a -1.3012 1.81
85a -8.4639 93a -1.3012 41.16
85a -8.4639 94a -1.1386 9.03
85a -8.4639 95a -1.0663 3.05
86a -8.3591 93a -1.3012 5.14
86a -8.3591 94a -1.1386 8.83
86a -8.3591 95a -1.0663 6.04
87a -7.6272 96a -0.7880 14.89
88a -7.3598 96a -0.7880 1.17
89a -6.7969 100a 0.0696 1.32

45 singlet∆E (eV): 6.12Osc. strength : 6.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.9298 93a -1.3012 4.68
83a -8.9298 95a -1.0663 1.43
84a -8.7127 93a -1.3012 2.82
84a -8.7127 95a -1.0663 1.46
85a -8.4639 93a -1.3012 6.9
86a -8.3591 93a -1.3012 2.76
86a -8.3591 94a -1.1386 8.31
86a -8.3591 95a -1.0663 1.36
87a -7.6272 94a -1.1386 1.1
87a -7.6272 95a -1.0663 1.54

46 singlet∆E (eV): 6.20Osc. strength : 3.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.7312 99a -0.0385 34.05
91a -6.7312 100a 0.0696 2.69
91a -6.7312 102a 0.4286 1.12
92a -6.3178 102a 0.4286 38.4
92a -6.3178 103a 0.5364 6.72
92a -6.3178 104a 0.6440 3.65
92a -6.3178 105a 0.6660 4.53

47 singlet∆E (eV): 6.21Osc. strength : 4.66E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.7728 100a 0.0696 3.05
91a -6.7312 99a -0.0385 2.55
91a -6.7312 100a 0.0696 23.96
91a -6.7312 101a 0.2742 2.28
92a -6.3178 101a 0.2742 3.93
92a -6.3178 103a 0.5364 42.68
92a -6.3178 104a 0.6440 5.13
92a -6.3178 105a 0.6660 9.43

48 singlet∆E (eV): 6.24Osc. strength : 9.43E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.7969 98a -0.5067 1.66
89a -6.7969 99a -0.0385 6.52
89a -6.7969 100a 0.0696 3.91
89a -6.7969 102a 0.4286 4.42
90a -6.7728 99a -0.0385 71.93
90a -6.7728 106a 0.7842 1.5
91a -6.7312 99a -0.0385 2.04

49 singlet∆E (eV): 6.25Osc. strength : 2.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.6272 97a -0.6549 4.4
88a -7.3598 98a -0.5067 3.72
88a -7.3598 100a 0.0696 5.18
90a -6.7728 101a 0.2742 5.06
91a -6.7312 99a -0.0385 1.72
91a -6.7312 101a 0.2742 47.25
92a -6.3178 100a 0.0696 2.36
92a -6.3178 102a 0.4286 1.19
92a -6.3178 104a 0.6440 4.82
92a -6.3178 105a 0.6660 11.55

50 singlet∆E (eV): 6.26Osc. strength : 8.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.7969 99a -0.0385 73.63
89a -6.7969 100a 0.0696 1.4
89a -6.7969 102a 0.4286 2.24
89a -6.7969 106a 0.7842 1.72
90a -6.7728 98a -0.5067 1.34
90a -6.7728 99a -0.0385 9.94
90a -6.7728 100a 0.0696 1.29
90a -6.7728 102a 0.4286 2.66

51 singlet∆E (eV): 6.27Osc. strength : 1.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.7728 100a 0.0696 3.76
91a -6.7312 100a 0.0696 25.91
91a -6.7312 101a 0.2742 1.59
91a -6.7312 107a 0.9422 1.06
92a -6.3178 101a 0.2742 8.45
92a -6.3178 102a 0.4286 1.04
92a -6.3178 104a 0.6440 11.03
92a -6.3178 105a 0.6660 35.49
92a -6.3178 106a 0.7842 3.7

52 singlet∆E (eV): 6.34Osc. strength : 7.73E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.6272 97a -0.6549 39.53
87a -7.6272 98a -0.5067 5.3
88a -7.3598 97a -0.6549 6.71
88a -7.3598 98a -0.5067 29.46
91a -6.7312 97a -0.6549 1.07
91a -6.7312 101a 0.2742 7.11
91a -6.7312 102a 0.4286 1.31
92a -6.3178 106a 0.7842 1.45

53 singlet∆E (eV): 6.36Osc. strength : 3.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.7127 93a -1.3012 4.3
91a -6.7312 99a -0.0385 1.33
91a -6.7312 101a 0.2742 8.87
91a -6.7312 103a 0.5364 3.41
91a -6.7312 105a 0.6660 4.54
92a -6.3178 104a 0.6440 52.33
92a -6.3178 105a 0.6660 8.32
92a -6.3178 106a 0.7842 2.53
92a -6.3178 108a 1.0731 1.69

54 singlet∆E (eV): 6.40Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.6272 97a -0.6549 5.75
87a -7.6272 98a -0.5067 6.86
88a -7.3598 97a -0.6549 1.29
88a -7.3598 98a -0.5067 2.24
90a -6.7728 100a 0.0696 1.05
91a -6.7312 102a 0.4286 15.8
92a -6.3178 99a -0.0385 1.55
92a -6.3178 105a 0.6660 5.71
92a -6.3178 106a 0.7842 45.48
92a -6.3178 109a 1.1111 1.35

55 singlet∆E (eV): 6.44Osc. strength : 2.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.7127 93a -1.3012 1.07
85a -8.4639 94a -1.1386 1.06
87a -7.6272 97a -0.6549 1.2
87a -7.6272 98a -0.5067 53.68
88a -7.3598 97a -0.6549 5.25
88a -7.3598 98a -0.5067 1.94
88a -7.3598 99a -0.0385 1.01
88a -7.3598 101a 0.2742 1.25
90a -6.7728 101a 0.2742 4.38
91a -6.7312 101a 0.2742 1.26

56 singlet∆E (eV): 6.45Osc. strength : 4.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.7127 93a -1.3012 5.37
85a -8.4639 93a -1.3012 2.91
85a -8.4639 94a -1.1386 14.19
85a -8.4639 95a -1.0663 3.5
85a -8.4639 96a -0.7880 1.22
86a -8.3591 93a -1.3012 9.96
86a -8.3591 94a -1.1386 18.98
86a -8.3591 95a -1.0663 5.73
86a -8.3591 96a -0.7880 12.97
87a -7.6272 97a -0.6549 1.41

57 singlet∆E (eV): 6.47Osc. strength : 1.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.4639 94a -1.1386 1.94
86a -8.3591 93a -1.3012 1.18
86a -8.3591 94a -1.1386 2.37
86a -8.3591 96a -0.7880 1.52
87a -7.6272 98a -0.5067 3.37
89a -6.7969 100a 0.0696 7.2
90a -6.7728 100a 0.0696 3.71
90a -6.7728 101a 0.2742 45.64
90a -6.7728 102a 0.4286 2.31
90a -6.7728 103a 0.5364 5.02

58 singlet∆E (eV): 6.49Osc. strength : 7.20E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.7969 99a -0.0385 2.39
89a -6.7969 100a 0.0696 5.4
89a -6.7969 101a 0.2742 58.18
89a -6.7969 102a 0.4286 2.07
89a -6.7969 103a 0.5364 7.06
89a -6.7969 105a 0.6660 3.73
90a -6.7728 100a 0.0696 8.67
91a -6.7312 102a 0.4286 1.27
91a -6.7312 103a 0.5364 1.35

59 singlet∆E (eV): 6.50Osc. strength : 9.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.3591 94a -1.1386 1.14
87a -7.6272 97a -0.6549 2.52
88a -7.3598 100a 0.0696 5.68
89a -6.7969 100a 0.0696 2.78
89a -6.7969 101a 0.2742 2.55
90a -6.7728 101a 0.2742 5.04
90a -6.7728 102a 0.4286 1.75
90a -6.7728 103a 0.5364 3.41
90a -6.7728 105a 0.6660 2.24
91a -6.7312 101a 0.2742 3.28

60 singlet∆E (eV): 6.51Osc. strength : 2.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.3598 98a -0.5067 1.58
90a -6.7728 105a 0.6660 1.51
91a -6.7312 103a 0.5364 4.49
91a -6.7312 104a 0.6440 3.78
91a -6.7312 105a 0.6660 13.68
91a -6.7312 106a 0.7842 1.2
91a -6.7312 109a 1.1111 2.19
92a -6.3178 104a 0.6440 2.02
92a -6.3178 107a 0.9422 56.42
92a -6.3178 108a 1.0731 1.79

61 singlet∆E (eV): 6.53Osc. strength : 6.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.7127 93a -1.3012 5.26
85a -8.4639 93a -1.3012 21.73
85a -8.4639 94a -1.1386 22.96
85a -8.4639 95a -1.0663 3.75
85a -8.4639 96a -0.7880 16.59
86a -8.3591 94a -1.1386 14.64
86a -8.3591 95a -1.0663 4.79
86a -8.3591 96a -0.7880 1.74
92a -6.3178 104a 0.6440 1.1

62 singlet∆E (eV): 6.59Osc. strength : 6.30E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.9298 94a -1.1386 1.22
84a -8.7127 93a -1.3012 25.51
85a -8.4639 94a -1.1386 6.37
85a -8.4639 96a -0.7880 1.31
86a -8.3591 93a -1.3012 1.44
86a -8.3591 96a -0.7880 2.12
87a -7.6272 96a -0.7880 2.31
89a -6.7969 100a 0.0696 3.97
89a -6.7969 102a 0.4286 1.07
90a -6.7728 100a 0.0696 1.77

63 singlet∆E (eV): 6.61Osc. strength : 3.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.7127 93a -1.3012 17.02
85a -8.4639 94a -1.1386 2.02
86a -8.3591 96a -0.7880 1.32
87a -7.6272 96a -0.7880 1.54
89a -6.7969 102a 0.4286 9.16
89a -6.7969 103a 0.5364 1.28
89a -6.7969 106a 0.7842 1.01
89a -6.7969 109a 1.1111 2.39
90a -6.7728 100a 0.0696 1.96
90a -6.7728 102a 0.4286 20.2

64 singlet∆E (eV): 6.62Osc. strength : 3.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.7127 93a -1.3012 2.94
87a -7.6272 98a -0.5067 2.7
88a -7.3598 99a -0.0385 6.21
88a -7.3598 101a 0.2742 1.14
89a -6.7969 103a 0.5364 1.22
89a -6.7969 107a 0.9422 1.04
91a -6.7312 102a 0.4286 22.82
91a -6.7312 103a 0.5364 21.42
91a -6.7312 108a 1.0731 2.95
92a -6.3178 106a 0.7842 15.7

65 singlet∆E (eV): 6.63Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.7127 93a -1.3012 2.08
87a -7.6272 101a 0.2742 1.28
88a -7.3598 100a 0.0696 7.88
88a -7.3598 101a 0.2742 1.56
88a -7.3598 109a 1.1111 1.33
90a -6.7728 102a 0.4286 1.69
90a -6.7728 105a 0.6660 1.02
91a -6.7312 101a 0.2742 1.13
91a -6.7312 102a 0.4286 3.33
91a -6.7312 103a 0.5364 1.35

66 singlet∆E (eV): 6.64Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.6272 101a 0.2742 1.12
88a -7.3598 100a 0.0696 2.23
88a -7.3598 101a 0.2742 1.42
89a -6.7969 100a 0.0696 1.05
90a -6.7728 102a 0.4286 2.34
90a -6.7728 103a 0.5364 1.04
90a -6.7728 108a 1.0731 2.1
91a -6.7312 101a 0.2742 2.28
91a -6.7312 102a 0.4286 2.66
91a -6.7312 103a 0.5364 3.07

67 singlet∆E (eV): 6.65Osc. strength : 3.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.7127 93a -1.3012 4.05
84a -8.7127 94a -1.1386 2.95
89a -6.7969 100a 0.0696 3.79
89a -6.7969 102a 0.4286 8.53
89a -6.7969 103a 0.5364 19.39
89a -6.7969 107a 0.9422 5.93
89a -6.7969 108a 1.0731 10.87
89a -6.7969 109a 1.1111 4.54
90a -6.7728 100a 0.0696 1.76
90a -6.7728 102a 0.4286 3.4

68 singlet∆E (eV): 6.66Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.7127 94a -1.1386 2.7
85a -8.4639 93a -1.3012 2.39
85a -8.4639 95a -1.0663 3.89
85a -8.4639 96a -0.7880 16.7
86a -8.3591 93a -1.3012 3.05
86a -8.3591 95a -1.0663 30.49
86a -8.3591 96a -0.7880 23.34
89a -6.7969 102a 0.4286 2.71
89a -6.7969 103a 0.5364 2.51
90a -6.7728 100a 0.0696 1.63

69 singlet∆E (eV): 6.68Osc. strength : 1.84E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.7969 99a -0.0385 3.3
89a -6.7969 100a 0.0696 7.93
89a -6.7969 101a 0.2742 1.13
89a -6.7969 102a 0.4286 17.33
89a -6.7969 104a 0.6440 3.96
89a -6.7969 105a 0.6660 5.45
89a -6.7969 106a 0.7842 2.5
89a -6.7969 107a 0.9422 7.72
89a -6.7969 108a 1.0731 9.6
89a -6.7969 109a 1.1111 1.93

70 singlet∆E (eV): 6.68Osc. strength : 5.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.7127 93a -1.3012 1.32
85a -8.4639 95a -1.0663 1.48
86a -8.3591 95a -1.0663 2.87
86a -8.3591 96a -0.7880 5.04
89a -6.7969 101a 0.2742 1.27
89a -6.7969 102a 0.4286 4.16
89a -6.7969 103a 0.5364 3.23
89a -6.7969 105a 0.6660 5.37
89a -6.7969 106a 0.7842 1.34
89a -6.7969 109a 1.1111 3.16

71 singlet∆E (eV): 6.70Osc. strength : 4.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.9298 93a -1.3012 1.64
84a -8.7127 93a -1.3012 2.45
84a -8.7127 94a -1.1386 8.1
85a -8.4639 95a -1.0663 1.31
87a -7.6272 100a 0.0696 3.13
88a -7.3598 99a -0.0385 3.68
88a -7.3598 100a 0.0696 4.35
88a -7.3598 101a 0.2742 4.95
89a -6.7969 102a 0.4286 3.28
90a -6.7728 102a 0.4286 5.25

72 singlet∆E (eV): 6.70Osc. strength : 3.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.4639 93a -1.3012 5.6
85a -8.4639 95a -1.0663 43.85
85a -8.4639 96a -0.7880 22.49
86a -8.3591 93a -1.3012 2.72
86a -8.3591 95a -1.0663 3.87
86a -8.3591 96a -0.7880 13.44

73 singlet∆E (eV): 6.72Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.6272 98a -0.5067 1.1
87a -7.6272 100a 0.0696 7.4
88a -7.3598 99a -0.0385 7.23
88a -7.3598 100a 0.0696 11.41
88a -7.3598 101a 0.2742 9.48
89a -6.7969 102a 0.4286 1
89a -6.7969 109a 1.1111 2.75
90a -6.7728 102a 0.4286 3.91
90a -6.7728 103a 0.5364 11.55
90a -6.7728 107a 0.9422 3.58

74 singlet∆E (eV): 6.73Osc. strength : 4.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.7127 94a -1.1386 4.72
87a -7.6272 98a -0.5067 1.14
87a -7.6272 102a 0.4286 1.12
88a -7.3598 99a -0.0385 34.1
88a -7.3598 100a 0.0696 1.85
89a -6.7969 109a 1.1111 4.54
90a -6.7728 102a 0.4286 7.85
90a -6.7728 103a 0.5364 6.46
90a -6.7728 108a 1.0731 2.44
90a -6.7728 109a 1.1111 1.97

75 singlet∆E (eV): 6.74Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.3598 99a -0.0385 1.13
89a -6.7969 99a -0.0385 2.05
89a -6.7969 101a 0.2742 1.19
89a -6.7969 102a 0.4286 19.58
89a -6.7969 103a 0.5364 39.78
89a -6.7969 105a 0.6660 5.22
89a -6.7969 106a 0.7842 1.24
89a -6.7969 107a 0.9422 2.13
89a -6.7969 108a 1.0731 2.64
89a -6.7969 111a 1.3098 1.23

76 singlet∆E (eV): 6.75Osc. strength : 6.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.7127 94a -1.1386 1.24
87a -7.6272 98a -0.5067 1.12
87a -7.6272 99a -0.0385 2.08
87a -7.6272 100a 0.0696 2.87
87a -7.6272 101a 0.2742 3.67
88a -7.3598 99a -0.0385 11.43
88a -7.3598 100a 0.0696 27.59
88a -7.3598 101a 0.2742 3.28
90a -6.7728 103a 0.5364 1.5
91a -6.7312 103a 0.5364 10.7

77 singlet∆E (eV): 6.78Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.7127 94a -1.1386 5.36
84a -8.7127 95a -1.0663 1.03
88a -7.3598 100a 0.0696 2.2
89a -6.7969 108a 1.0731 1.95
89a -6.7969 109a 1.1111 1.35
90a -6.7728 103a 0.5364 1.88
90a -6.7728 105a 0.6660 7.56
90a -6.7728 108a 1.0731 1.62
90a -6.7728 109a 1.1111 8.69
90a -6.7728 111a 1.3098 1.16

78 singlet∆E (eV): 6.79Osc. strength : 9.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.7127 94a -1.1386 2.59
89a -6.7969 102a 0.4286 1.15
89a -6.7969 104a 0.6440 6.79
89a -6.7969 105a 0.6660 4.11
89a -6.7969 107a 0.9422 1.32
89a -6.7969 108a 1.0731 10.61
89a -6.7969 109a 1.1111 1.19
89a -6.7969 111a 1.3098 1.24
89a -6.7969 112a 1.4070 2.11
90a -6.7728 103a 0.5364 4.14

79 singlet∆E (eV): 6.80Osc. strength : 4.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.7127 94a -1.1386 30.53
84a -8.7127 95a -1.0663 9.4
85a -8.4639 96a -0.7880 1.91
86a -8.3591 95a -1.0663 1.34
87a -7.6272 100a 0.0696 1.97
88a -7.3598 99a -0.0385 4.85
88a -7.3598 100a 0.0696 3.69
88a -7.3598 103a 0.5364 1.2
89a -6.7969 105a 0.6660 1.81
90a -6.7728 105a 0.6660 2.26

80 singlet∆E (eV): 6.81Osc. strength : 3.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.7127 94a -1.1386 15.07
84a -8.7127 95a -1.0663 1.44
89a -6.7969 102a 0.4286 1.53
89a -6.7969 103a 0.5364 5.32
89a -6.7969 104a 0.6440 6.41
89a -6.7969 105a 0.6660 25.37
89a -6.7969 108a 1.0731 2.08
89a -6.7969 109a 1.1111 5.38
89a -6.7969 110a 1.2394 1.07
90a -6.7728 103a 0.5364 1.97

81 singlet∆E (eV): 6.86Osc. strength : 7.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.6272 99a -0.0385 1.72
87a -7.6272 100a 0.0696 13.4
88a -7.3598 99a -0.0385 16.22
88a -7.3598 101a 0.2742 16.54
91a -6.7312 104a 0.6440 21.09
91a -6.7312 105a 0.6660 2.09
91a -6.7312 106a 0.7842 1.17
92a -6.3178 108a 1.0731 1.34
92a -6.3178 109a 1.1111 1.27
92a -6.3178 110a 1.2394 8.29

82 singlet∆E (eV): 6.89Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.6272 99a -0.0385 9.58
87a -7.6272 100a 0.0696 1.46
88a -7.3598 102a 0.4286 3.46
90a -6.7728 102a 0.4286 1.85
90a -6.7728 104a 0.6440 7.47
90a -6.7728 105a 0.6660 1.42
91a -6.7312 104a 0.6440 5.77
91a -6.7312 105a 0.6660 1.98
91a -6.7312 106a 0.7842 37.34
92a -6.3178 108a 1.0731 2.34

83 singlet∆E (eV): 6.90Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.9298 93a -1.3012 1.59
87a -7.6272 100a 0.0696 1.1
89a -6.7969 101a 0.2742 1.43
89a -6.7969 104a 0.6440 11.48
89a -6.7969 106a 0.7842 1.5
90a -6.7728 101a 0.2742 2.35
90a -6.7728 102a 0.4286 1.39
90a -6.7728 103a 0.5364 2.74
90a -6.7728 104a 0.6440 44.01
90a -6.7728 106a 0.7842 8.61

84 singlet∆E (eV): 6.92Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.9298 93a -1.3012 2.35
86a -8.3591 97a -0.6549 4.31
87a -7.6272 99a -0.0385 45.36
87a -7.6272 102a 0.4286 1.18
87a -7.6272 106a 0.7842 1.49
88a -7.3598 100a 0.0696 1.09
88a -7.3598 102a 0.4286 4.26
91a -6.7312 103a 0.5364 1.01
91a -6.7312 105a 0.6660 1.36
91a -6.7312 106a 0.7842 5.67

85 singlet∆E (eV): 6.94Osc. strength : 2.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.9298 93a -1.3012 1.43
84a -8.7127 95a -1.0663 1.23
86a -8.3591 97a -0.6549 14.04
90a -6.7728 104a 0.6440 1.23
91a -6.7312 104a 0.6440 8.3
91a -6.7312 105a 0.6660 7.61
91a -6.7312 106a 0.7842 2.58
91a -6.7312 108a 1.0731 1.7
91a -6.7312 109a 1.1111 1.9
92a -6.3178 108a 1.0731 3.83

86 singlet∆E (eV): 6.96Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.9298 93a -1.3012 1.13
83a -8.9298 94a -1.1386 3.36
84a -8.7127 93a -1.3012 1.36
85a -8.4639 100a 0.0696 1.54
86a -8.3591 97a -0.6549 65.95
87a -7.6272 99a -0.0385 2.38
88a -7.3598 101a 0.2742 1.55
90a -6.7728 104a 0.6440 2.16
91a -6.7312 104a 0.6440 1.45
91a -6.7312 105a 0.6660 1.5

87 singlet∆E (eV): 6.96Osc. strength : 2.43E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -9.3378 94a -1.1386 1.14
82a -9.0757 94a -1.1386 9.33
82a -9.0757 95a -1.0663 2.49
83a -8.9298 93a -1.3012 29.8
83a -8.9298 94a -1.1386 4.59
84a -8.7127 95a -1.0663 3.45
87a -7.6272 94a -1.1386 1.53
87a -7.6272 99a -0.0385 7.22
87a -7.6272 100a 0.0696 2.67
88a -7.3598 96a -0.7880 1.78

88 singlet∆E (eV): 6.99Osc. strength : 9.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.0757 93a -1.3012 1.56
83a -8.9298 93a -1.3012 1.43
83a -8.9298 94a -1.1386 8.19
84a -8.7127 94a -1.1386 1.62
84a -8.7127 95a -1.0663 5.65
85a -8.4639 97a -0.6549 1.29
87a -7.6272 99a -0.0385 2.52
87a -7.6272 100a 0.0696 2.17
88a -7.3598 103a 0.5364 1.4
91a -6.7312 106a 0.7842 11.93

89 singlet∆E (eV): 6.99Osc. strength : 3.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.0757 93a -1.3012 5.04
82a -9.0757 94a -1.1386 8.09
82a -9.0757 95a -1.0663 1.07
83a -8.9298 93a -1.3012 11.22
83a -8.9298 97a -0.6549 1.01
84a -8.7127 94a -1.1386 4.67
84a -8.7127 95a -1.0663 23.3
85a -8.4639 97a -0.6549 5.59
87a -7.6272 100a 0.0696 2.81
88a -7.3598 99a -0.0385 1.08

90 singlet∆E (eV): 7.00Osc. strength : 6.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.3591 97a -0.6549 1.15
89a -6.7969 102a 0.4286 3.3
89a -6.7969 103a 0.5364 1.78
89a -6.7969 104a 0.6440 37.45
89a -6.7969 105a 0.6660 18.18
89a -6.7969 110a 1.2394 1.75
90a -6.7728 104a 0.6440 13.45
90a -6.7728 105a 0.6660 7.56
90a -6.7728 106a 0.7842 6.26

91 singlet∆E (eV): 7.01Osc. strength : 3.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.0757 93a -1.3012 2.08
83a -8.9298 93a -1.3012 4.11
83a -8.9298 94a -1.1386 15.1
84a -8.7127 95a -1.0663 8.37
85a -8.4639 97a -0.6549 3.26
87a -7.6272 99a -0.0385 2.25
87a -7.6272 100a 0.0696 4.72
87a -7.6272 101a 0.2742 1.21
88a -7.3598 101a 0.2742 5.93
88a -7.3598 102a 0.4286 1.91

92 singlet∆E (eV): 7.01Osc. strength : 2.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.0757 93a -1.3012 1.34
83a -8.9298 93a -1.3012 5.53
83a -8.9298 94a -1.1386 38.06
83a -8.9298 95a -1.0663 4.15
84a -8.7127 95a -1.0663 1.97
85a -8.4639 97a -0.6549 4.67
86a -8.3591 97a -0.6549 1.12
87a -7.6272 99a -0.0385 2.15
87a -7.6272 101a 0.2742 1.18
89a -6.7969 104a 0.6440 3.2

93 singlet∆E (eV): 7.02Osc. strength : 8.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.0757 93a -1.3012 1.17
82a -9.0757 94a -1.1386 1.05
83a -8.9298 93a -1.3012 8.23
83a -8.9298 94a -1.1386 3.16
83a -8.9298 95a -1.0663 1.18
84a -8.7127 95a -1.0663 5.57
87a -7.6272 100a 0.0696 4.07
88a -7.3598 101a 0.2742 4.54
88a -7.3598 102a 0.4286 2.34
88a -7.3598 103a 0.5364 3.3

94 singlet∆E (eV): 7.03Osc. strength : 7.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.0757 93a -1.3012 14.79
82a -9.0757 94a -1.1386 5.07
85a -8.4639 97a -0.6549 57.21
86a -8.3591 98a -0.5067 2.1
86a -8.3591 100a 0.0696 1.88
87a -7.6272 100a 0.0696 2.07
88a -7.3598 103a 0.5364 1.1
90a -6.7728 106a 0.7842 1.51
92a -6.3178 110a 1.2394 1.03
92a -6.3178 112a 1.4070 1.8

95 singlet∆E (eV): 7.04Osc. strength : 5.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.0757 93a -1.3012 2.55
83a -8.9298 95a -1.0663 1.04
84a -8.7127 95a -1.0663 1.66
87a -7.6272 100a 0.0696 1.21
88a -7.3598 101a 0.2742 7.23
88a -7.3598 104a 0.6440 1.35
88a -7.3598 105a 0.6660 7.31
90a -6.7728 107a 0.9422 3.08
91a -6.7312 104a 0.6440 1.93
91a -6.7312 106a 0.7842 2.13

96 singlet∆E (eV): 7.05Osc. strength : 4.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.0757 93a -1.3012 27
82a -9.0757 94a -1.1386 2.72
83a -8.9298 94a -1.1386 4.51
84a -8.7127 94a -1.1386 2.63
84a -8.7127 95a -1.0663 2.78
84a -8.7127 96a -0.7880 2.45
85a -8.4639 97a -0.6549 11.7
88a -7.3598 103a 0.5364 1.33
91a -6.7312 104a 0.6440 1.85
91a -6.7312 109a 1.1111 1.4

97 singlet∆E (eV): 7.07Osc. strength : 2.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.0757 93a -1.3012 23.62
82a -9.0757 94a -1.1386 1.01
82a -9.0757 95a -1.0663 2.69
83a -8.9298 93a -1.3012 1.66
83a -8.9298 95a -1.0663 4.46
84a -8.7127 95a -1.0663 1.14
84a -8.7127 96a -0.7880 1.69
88a -7.3598 101a 0.2742 1.4
91a -6.7312 107a 0.9422 6.9
91a -6.7312 109a 1.1111 1.28

98 singlet∆E (eV): 7.11Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.9298 95a -1.0663 20.46
83a -8.9298 97a -0.6549 1.27
83a -8.9298 98a -0.5067 6.91
84a -8.7127 95a -1.0663 1.66
84a -8.7127 97a -0.6549 28.48
85a -8.4639 98a -0.5067 1.08
86a -8.3591 98a -0.5067 3.84
87a -7.6272 99a -0.0385 1.37
87a -7.6272 101a 0.2742 4.65
88a -7.3598 100a 0.0696 4.22

99 singlet∆E (eV): 7.11Osc. strength : 2.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.9298 95a -1.0663 1.79
84a -8.7127 97a -0.6549 3.8
86a -8.3591 98a -0.5067 1.09
89a -6.7969 102a 0.4286 4.2
89a -6.7969 103a 0.5364 2.48
89a -6.7969 104a 0.6440 2.59
89a -6.7969 106a 0.7842 58.08
90a -6.7728 102a 0.4286 1.33
90a -6.7728 106a 0.7842 11

100 singlet∆E (eV): 7.13Osc. strength : 9.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -9.3378 93a -1.3012 1.17
81a -9.2749 93a -1.3012 1.29
82a -9.0757 94a -1.1386 21.91
82a -9.0757 95a -1.0663 4.86
82a -9.0757 96a -0.7880 1.52
83a -8.9298 94a -1.1386 2.94
83a -8.9298 95a -1.0663 2.67
83a -8.9298 97a -0.6549 1.39
84a -8.7127 95a -1.0663 2.43
84a -8.7127 96a -0.7880 17.33

101 singlet∆E (eV): 7.15Osc. strength : 8.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -9.3378 93a -1.3012 1.68
80a -9.3378 94a -1.1386 1.24
82a -9.0757 93a -1.3012 7.36
82a -9.0757 94a -1.1386 17.57
82a -9.0757 95a -1.0663 4.27
83a -8.9298 93a -1.3012 1.55
83a -8.9298 95a -1.0663 10.23
84a -8.7127 95a -1.0663 1.14
84a -8.7127 96a -0.7880 10.89
85a -8.4639 98a -0.5067 1.85

102 singlet∆E (eV): 7.16Osc. strength : 2.23E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.9298 95a -1.0663 13.23
84a -8.7127 93a -1.3012 1.3
84a -8.7127 96a -0.7880 1.27
84a -8.7127 98a -0.5067 1.59
85a -8.4639 97a -0.6549 1.45
86a -8.3591 98a -0.5067 24.22
87a -7.6272 100a 0.0696 1.44
90a -6.7728 108a 1.0731 1.19
91a -6.7312 106a 0.7842 1.71
91a -6.7312 108a 1.0731 5.15

103 singlet∆E (eV): 7.17Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.7127 96a -0.7880 17.62
86a -8.3591 98a -0.5067 15.21
87a -7.6272 100a 0.0696 3.87
87a -7.6272 101a 0.2742 5.8
88a -7.3598 101a 0.2742 2.18
89a -6.7969 105a 0.6660 1.11
89a -6.7969 107a 0.9422 4.94
90a -6.7728 107a 0.9422 4.32
91a -6.7312 106a 0.7842 1.02
91a -6.7312 108a 1.0731 2.51

104 singlet∆E (eV): 7.19Osc. strength : 8.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -9.2749 93a -1.3012 1.41
83a -8.9298 94a -1.1386 1.79
83a -8.9298 95a -1.0663 7.93
84a -8.7127 93a -1.3012 1.19
84a -8.7127 96a -0.7880 15.53
84a -8.7127 97a -0.6549 3.13
86a -8.3591 98a -0.5067 4.05
87a -7.6272 99a -0.0385 3.62
87a -7.6272 100a 0.0696 2.45
87a -7.6272 101a 0.2742 5.35

105 singlet∆E (eV): 7.19Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -9.2749 93a -1.3012 2.46
83a -8.9298 95a -1.0663 3.79
83a -8.9298 98a -0.5067 1.2
84a -8.7127 97a -0.6549 9.68
85a -8.4639 98a -0.5067 1.45
87a -7.6272 99a -0.0385 1.16
87a -7.6272 100a 0.0696 2.3
87a -7.6272 101a 0.2742 9.7
88a -7.3598 101a 0.2742 1.5
88a -7.3598 102a 0.4286 3.9

106 singlet∆E (eV): 7.20Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.9298 94a -1.1386 2.05
83a -8.9298 95a -1.0663 8.48
83a -8.9298 97a -0.6549 1.58
84a -8.7127 96a -0.7880 4.23
84a -8.7127 97a -0.6549 5.45
84a -8.7127 98a -0.5067 1.99
87a -7.6272 100a 0.0696 16.96
88a -7.3598 101a 0.2742 1.19
88a -7.3598 102a 0.4286 15.9
88a -7.3598 103a 0.5364 11.74

107 singlet∆E (eV): 7.20Osc. strength : 8.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -9.2749 93a -1.3012 4.45
81a -9.2749 94a -1.1386 1.45
83a -8.9298 95a -1.0663 1.21
83a -8.9298 98a -0.5067 1.38
84a -8.7127 96a -0.7880 2.24
84a -8.7127 97a -0.6549 9.57
86a -8.3591 98a -0.5067 13.08
87a -7.6272 99a -0.0385 1.28
87a -7.6272 100a 0.0696 4.27
87a -7.6272 101a 0.2742 10.88

108 singlet∆E (eV): 7.21Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -9.3378 93a -1.3012 2.51
80a -9.3378 94a -1.1386 2.38
82a -9.0757 94a -1.1386 1.91
84a -8.7127 96a -0.7880 1.01
84a -8.7127 97a -0.6549 2.41
86a -8.3591 98a -0.5067 10.63
88a -7.3598 102a 0.4286 8.21
88a -7.3598 109a 1.1111 1.07
89a -6.7969 107a 0.9422 8.36
90a -6.7728 108a 1.0731 2.31

109 singlet∆E (eV): 7.22Osc. strength : 6.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -9.2749 93a -1.3012 28.4
81a -9.2749 94a -1.1386 23.61
81a -9.2749 95a -1.0663 2.02
84a -8.7127 96a -0.7880 2.46
84a -8.7127 98a -0.5067 1.17
86a -8.3591 98a -0.5067 1.02
87a -7.6272 99a -0.0385 1.06
88a -7.3598 102a 0.4286 2.06
88a -7.3598 103a 0.5364 6.05
89a -6.7969 107a 0.9422 4.52

110 singlet∆E (eV): 7.23Osc. strength : 2.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -9.2749 93a -1.3012 8.85
81a -9.2749 94a -1.1386 12.63
81a -9.2749 95a -1.0663 1.33
83a -8.9298 97a -0.6549 1.16
84a -8.7127 96a -0.7880 7.01
84a -8.7127 98a -0.5067 1.73
87a -7.6272 101a 0.2742 2.72
88a -7.3598 105a 0.6660 1.02
89a -6.7969 107a 0.9422 13.65
89a -6.7969 108a 1.0731 1.88

111 singlet∆E (eV): 7.24Osc. strength : 2.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -9.2749 94a -1.1386 1.44
87a -7.6272 101a 0.2742 11.4
88a -7.3598 100a 0.0696 1.38
88a -7.3598 105a 0.6660 1.21
88a -7.3598 107a 0.9422 1.18
89a -6.7969 107a 0.9422 6.77
90a -6.7728 107a 0.9422 6.72
90a -6.7728 108a 1.0731 2.65
91a -6.7312 106a 0.7842 1.81
91a -6.7312 108a 1.0731 5.15

112 singlet∆E (eV): 7.24Osc. strength : 2.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -9.3378 94a -1.1386 2.85
81a -9.2749 93a -1.3012 1.28
83a -8.9298 97a -0.6549 26.68
84a -8.7127 95a -1.0663 1.03
84a -8.7127 97a -0.6549 1.13
84a -8.7127 98a -0.5067 34.13
85a -8.4639 98a -0.5067 4.14
86a -8.3591 98a -0.5067 5.51
88a -7.3598 101a 0.2742 3.68
88a -7.3598 102a 0.4286 1.22

113 singlet∆E (eV): 7.26Osc. strength : 7.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -9.3378 94a -1.1386 4.21
81a -9.2749 93a -1.3012 27.02
81a -9.2749 94a -1.1386 27.2
81a -9.2749 95a -1.0663 7.72
84a -8.7127 98a -0.5067 1.04
87a -7.6272 99a -0.0385 1.27
88a -7.3598 102a 0.4286 6.13
88a -7.3598 103a 0.5364 9.14
89a -6.7969 107a 0.9422 1.49

114 singlet∆E (eV): 7.27Osc. strength : 8.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -9.3378 94a -1.1386 3.02
81a -9.2749 93a -1.3012 8.41
81a -9.2749 94a -1.1386 2.95
81a -9.2749 95a -1.0663 1.21
82a -9.0757 95a -1.0663 1.29
83a -8.9298 96a -0.7880 4.29
85a -8.4639 98a -0.5067 6.58
87a -7.6272 99a -0.0385 2.24
87a -7.6272 101a 0.2742 3.54
88a -7.3598 102a 0.4286 18.17

115 singlet∆E (eV): 7.28Osc. strength : 3.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -9.3378 93a -1.3012 3.16
81a -9.2749 93a -1.3012 1.46
83a -8.9298 96a -0.7880 1.61
87a -7.6272 102a 0.4286 2.26
88a -7.3598 101a 0.2742 1
88a -7.3598 102a 0.4286 2.34
88a -7.3598 104a 0.6440 1.06
88a -7.3598 105a 0.6660 5.77
88a -7.3598 106a 0.7842 1.59
89a -6.7969 107a 0.9422 1

116 singlet∆E (eV): 7.29Osc. strength : 8.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -9.3378 93a -1.3012 22.19
80a -9.3378 94a -1.1386 11.92
80a -9.3378 96a -0.7880 1.11
81a -9.2749 93a -1.3012 1.68
81a -9.2749 94a -1.1386 3.63
83a -8.9298 96a -0.7880 4.77
84a -8.7127 96a -0.7880 2.76
85a -8.4639 98a -0.5067 22.36
88a -7.3598 103a 0.5364 3.51
88a -7.3598 105a 0.6660 1.84

117 singlet∆E (eV): 7.29Osc. strength : 4.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -9.3378 93a -1.3012 11.23
80a -9.3378 94a -1.1386 4.61
81a -9.2749 94a -1.1386 1.22
82a -9.0757 95a -1.0663 2.71
83a -8.9298 95a -1.0663 1.22
83a -8.9298 96a -0.7880 5.47
83a -8.9298 97a -0.6549 1.91
84a -8.7127 97a -0.6549 2.89
84a -8.7127 98a -0.5067 1.45
85a -8.4639 98a -0.5067 51.31

118 singlet∆E (eV): 7.30Osc. strength : 4.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -9.3378 93a -1.3012 23.11
80a -9.3378 95a -1.0663 1.98
81a -9.2749 93a -1.3012 1.77
81a -9.2749 95a -1.0663 1.06
82a -9.0757 94a -1.1386 2.62
82a -9.0757 95a -1.0663 1.4
83a -8.9298 96a -0.7880 22.95
84a -8.7127 96a -0.7880 1.08
88a -7.3598 102a 0.4286 1.62
91a -6.7312 109a 1.1111 3.4

119 singlet∆E (eV): 7.31Osc. strength : 2.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -9.3378 93a -1.3012 2.07
81a -9.2749 93a -1.3012 1.61
83a -8.9298 96a -0.7880 2.68
87a -7.6272 100a 0.0696 1.49
87a -7.6272 102a 0.4286 4.38
88a -7.3598 103a 0.5364 2.39
88a -7.3598 104a 0.6440 7.74
88a -7.3598 105a 0.6660 11.69
88a -7.3598 106a 0.7842 1.51
91a -6.7312 107a 0.9422 2.09

120 singlet∆E (eV): 7.32Osc. strength : 1.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -9.3378 93a -1.3012 3.34
82a -9.0757 93a -1.3012 1.05
82a -9.0757 94a -1.1386 5.32
82a -9.0757 95a -1.0663 17.49
83a -8.9298 96a -0.7880 3.23
88a -7.3598 104a 0.6440 1.32
88a -7.3598 105a 0.6660 20.14
91a -6.7312 107a 0.9422 3.1
91a -6.7312 109a 1.1111 8.55
91a -6.7312 110a 1.2394 1.05

121 singlet∆E (eV): 7.33Osc. strength : 2.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.9997 94a -1.1386 1.64
80a -9.3378 93a -1.3012 15.59
80a -9.3378 94a -1.1386 32.32
80a -9.3378 95a -1.0663 7.58
81a -9.2749 94a -1.1386 1.78
82a -9.0757 94a -1.1386 4.41
82a -9.0757 95a -1.0663 18.96
82a -9.0757 96a -0.7880 1.05
83a -8.9298 96a -0.7880 2.55
92a -6.3178 114a 1.6315 1.63

122 singlet∆E (eV): 7.35Osc. strength : 2.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -9.3378 93a -1.3012 1.63
82a -9.0757 94a -1.1386 2.58
82a -9.0757 95a -1.0663 14.87
83a -8.9298 96a -0.7880 14.91
87a -7.6272 102a 0.4286 6.04
87a -7.6272 103a 0.5364 10.24
87a -7.6272 105a 0.6660 2.02
88a -7.3598 100a 0.0696 1.07
88a -7.3598 104a 0.6440 6.87
88a -7.3598 105a 0.6660 6.45

123 singlet∆E (eV): 7.36Osc. strength : 4.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -9.3378 94a -1.1386 3.37
80a -9.3378 95a -1.0663 1.34
82a -9.0757 94a -1.1386 1.02
82a -9.0757 95a -1.0663 14.24
83a -8.9298 96a -0.7880 13.73
87a -7.6272 102a 0.4286 10.56
87a -7.6272 103a 0.5364 3.01
88a -7.3598 106a 0.7842 1.32
91a -6.7312 110a 1.2394 7.75
91a -6.7312 112a 1.4070 2.39

124 singlet∆E (eV): 7.37Osc. strength : 4.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.6272 102a 0.4286 1.54
87a -7.6272 103a 0.5364 2.75
89a -6.7969 105a 0.6660 1.27
89a -6.7969 108a 1.0731 3.56
89a -6.7969 109a 1.1111 1.21
89a -6.7969 111a 1.3098 1.99
89a -6.7969 112a 1.4070 1.02
90a -6.7728 105a 0.6660 1.04
90a -6.7728 106a 0.7842 1.09
90a -6.7728 107a 0.9422 2.89

125 singlet∆E (eV): 7.39Osc. strength : 9.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.0757 95a -1.0663 1.2
83a -8.9298 96a -0.7880 4.77
87a -7.6272 101a 0.2742 1.24
87a -7.6272 102a 0.4286 1.99
87a -7.6272 103a 0.5364 19.11
88a -7.3598 106a 0.7842 2.9
88a -7.3598 107a 0.9422 1.83
89a -6.7969 108a 1.0731 1.75
89a -6.7969 111a 1.3098 1.27
89a -6.7969 112a 1.4070 1.06

126 singlet∆E (eV): 7.40Osc. strength : 6.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.0757 95a -1.0663 2.15
82a -9.0757 96a -0.7880 2.2
83a -8.9298 96a -0.7880 3.29
87a -7.6272 101a 0.2742 2.61
87a -7.6272 102a 0.4286 9.81
87a -7.6272 103a 0.5364 1.39
87a -7.6272 105a 0.6660 4.39
87a -7.6272 107a 0.9422 1.12
88a -7.3598 104a 0.6440 16.65
88a -7.3598 105a 0.6660 1.71

127 singlet∆E (eV): 7.41Osc. strength : 3.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -9.3378 94a -1.1386 1.47
87a -7.6272 102a 0.4286 6.55
87a -7.6272 104a 0.6440 2.2
87a -7.6272 105a 0.6660 8.24
88a -7.3598 104a 0.6440 3.66
88a -7.3598 105a 0.6660 4.86
88a -7.3598 107a 0.9422 4.34
89a -6.7969 108a 1.0731 1.77
89a -6.7969 110a 1.2394 2.53
90a -6.7728 110a 1.2394 2.02

128 singlet∆E (eV): 7.41Osc. strength : 5.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.9298 96a -0.7880 1.25
87a -7.6272 102a 0.4286 3.11
88a -7.3598 104a 0.6440 1.01
88a -7.3598 105a 0.6660 2.09
88a -7.3598 106a 0.7842 1.91
89a -6.7969 105a 0.6660 2.34
89a -6.7969 108a 1.0731 16.93
89a -6.7969 109a 1.1111 2.01
89a -6.7969 110a 1.2394 16.81
89a -6.7969 111a 1.3098 4.15

129 singlet∆E (eV): 7.43Osc. strength : 2.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.0757 96a -0.7880 4.84
87a -7.6272 102a 0.4286 12.03
87a -7.6272 103a 0.5364 8.32
88a -7.3598 103a 0.5364 2.89
88a -7.3598 104a 0.6440 4.81
88a -7.3598 105a 0.6660 1.05
88a -7.3598 106a 0.7842 4.31
88a -7.3598 109a 1.1111 1.59
91a -6.7312 110a 1.2394 9.82
91a -6.7312 111a 1.3098 13.9

130 singlet∆E (eV): 7.46Osc. strength : 1.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -9.2749 94a -1.1386 1.16
81a -9.2749 95a -1.0663 1.79
82a -9.0757 95a -1.0663 1.3
82a -9.0757 96a -0.7880 64.04
83a -8.9298 96a -0.7880 1.05
87a -7.6272 102a 0.4286 1.88
87a -7.6272 103a 0.5364 4.97
88a -7.3598 106a 0.7842 1.36
91a -6.7312 110a 1.2394 2.54
92a -6.3178 114a 1.6315 2.09

131 singlet∆E (eV): 7.46Osc. strength : 5.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.0757 96a -0.7880 13.11
87a -7.6272 103a 0.5364 5.5
87a -7.6272 105a 0.6660 1.81
88a -7.3598 104a 0.6440 6.78
88a -7.3598 107a 0.9422 1.51
91a -6.7312 110a 1.2394 4.49
92a -6.3178 114a 1.6315 1.27
92a -6.3178 116a 1.7827 33.15
92a -6.3178 117a 1.8388 18.73

132 singlet∆E (eV): 7.48Osc. strength : 2.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -9.2749 95a -1.0663 1.45
82a -9.0757 96a -0.7880 1.27
87a -7.6272 102a 0.4286 1.51
87a -7.6272 103a 0.5364 9.28
88a -7.3598 105a 0.6660 4.12
88a -7.3598 106a 0.7842 1.13
89a -6.7969 109a 1.1111 1.35
89a -6.7969 110a 1.2394 1.28
90a -6.7728 111a 1.3098 1.68
91a -6.7312 109a 1.1111 2.37

133 singlet∆E (eV): 7.49Osc. strength : 1.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.6272 105a 0.6660 1.16
89a -6.7969 106a 0.7842 4.58
89a -6.7969 107a 0.9422 1.05
89a -6.7969 108a 1.0731 4.5
89a -6.7969 109a 1.1111 6.7
89a -6.7969 110a 1.2394 3.73
89a -6.7969 112a 1.4070 4.33
89a -6.7969 117a 1.8388 1.06
90a -6.7728 109a 1.1111 13.25
90a -6.7728 110a 1.2394 31.79

134 singlet∆E (eV): 7.50Osc. strength : 5.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.6272 104a 0.6440 1.64
87a -7.6272 105a 0.6660 2.71
88a -7.3598 104a 0.6440 1.11
88a -7.3598 107a 0.9422 1.67
89a -6.7969 109a 1.1111 10.62
89a -6.7969 110a 1.2394 15.72
89a -6.7969 111a 1.3098 5.98
89a -6.7969 112a 1.4070 1.14
90a -6.7728 106a 0.7842 2.59
90a -6.7728 108a 1.0731 2.69

135 singlet∆E (eV): 7.50Osc. strength : 6.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -9.3378 95a -1.0663 3.79
81a -9.2749 93a -1.3012 1.01
81a -9.2749 94a -1.1386 13.11
81a -9.2749 95a -1.0663 65.94
82a -9.0757 96a -0.7880 1.6
88a -7.3598 104a 0.6440 2.12
92a -6.3178 116a 1.7827 1.08

136 singlet∆E (eV): 7.51Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -9.2749 95a -1.0663 2.72
88a -7.3598 104a 0.6440 3.07
89a -6.7969 109a 1.1111 6.05
89a -6.7969 110a 1.2394 13.95
89a -6.7969 112a 1.4070 2.66
89a -6.7969 113a 1.5006 1.79
90a -6.7728 104a 0.6440 1.76
90a -6.7728 109a 1.1111 1.19
90a -6.7728 110a 1.2394 11.79
90a -6.7728 111a 1.3098 1.75

137 singlet∆E (eV): 7.52Osc. strength : 6.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -9.2749 95a -1.0663 2.14
87a -7.6272 101a 0.2742 2.81
87a -7.6272 103a 0.5364 1.79
87a -7.6272 104a 0.6440 9.27
87a -7.6272 105a 0.6660 17.66
88a -7.3598 104a 0.6440 24.92
88a -7.3598 105a 0.6660 2.52
88a -7.3598 107a 0.9422 9.14
89a -6.7969 110a 1.2394 1.55
90a -6.7728 109a 1.1111 1.59

138 singlet∆E (eV): 7.53Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.6272 105a 0.6660 5.57
88a -7.3598 104a 0.6440 1.37
88a -7.3598 107a 0.9422 1.94
89a -6.7969 111a 1.3098 2.85
89a -6.7969 113a 1.5006 1.96
90a -6.7728 111a 1.3098 19.12
90a -6.7728 112a 1.4070 6.8
90a -6.7728 113a 1.5006 9.75
90a -6.7728 114a 1.6315 1.56
91a -6.7312 111a 1.3098 5.73

139 singlet∆E (eV): 7.55Osc. strength : 1.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.9997 95a -1.0663 1.16
80a -9.3378 93a -1.3012 2.14
80a -9.3378 94a -1.1386 14.59
80a -9.3378 95a -1.0663 66.74
81a -9.2749 94a -1.1386 1.01
81a -9.2749 95a -1.0663 4.31
81a -9.2749 96a -0.7880 4.36

140 singlet∆E (eV): 7.58Osc. strength : 7.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.4639 100a 0.0696 1.57
86a -8.3591 97a -0.6549 1.11
86a -8.3591 99a -0.0385 31.59
86a -8.3591 100a 0.0696 5.9
86a -8.3591 101a 0.2742 1.45
87a -7.6272 102a 0.4286 6.73
87a -7.6272 103a 0.5364 4.09
87a -7.6272 106a 0.7842 1.36
88a -7.3598 106a 0.7842 17.64
89a -6.7969 109a 1.1111 1.28

141 singlet∆E (eV): 7.58Osc. strength : 5.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.4639 99a -0.0385 1.19
86a -8.3591 99a -0.0385 18.26
86a -8.3591 100a 0.0696 4.86
87a -7.6272 102a 0.4286 6.95
87a -7.6272 103a 0.5364 4.35
87a -7.6272 104a 0.6440 4.33
87a -7.6272 106a 0.7842 2.07
88a -7.3598 104a 0.6440 1.86
88a -7.3598 105a 0.6660 3.34
88a -7.3598 106a 0.7842 25.33

142 singlet∆E (eV): 7.59Osc. strength : 9.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.3591 99a -0.0385 2.2
89a -6.7969 108a 1.0731 3.66
89a -6.7969 109a 1.1111 2.77
89a -6.7969 110a 1.2394 6.27
89a -6.7969 112a 1.4070 1.4
89a -6.7969 113a 1.5006 2.18
90a -6.7728 108a 1.0731 13.89
90a -6.7728 109a 1.1111 4.75
90a -6.7728 110a 1.2394 17.49
90a -6.7728 111a 1.3098 3.36

143 singlet∆E (eV): 7.60Osc. strength : 2.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -9.3378 95a -1.0663 2.33
80a -9.3378 96a -0.7880 2.8
81a -9.2749 96a -0.7880 15.23
89a -6.7969 108a 1.0731 1.1
89a -6.7969 110a 1.2394 1.76
89a -6.7969 111a 1.3098 3.63
90a -6.7728 108a 1.0731 1.83
90a -6.7728 109a 1.1111 1.84
90a -6.7728 110a 1.2394 4.78
90a -6.7728 113a 1.5006 6.52

144 singlet∆E (eV): 7.60Osc. strength : 7.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -9.3378 95a -1.0663 1.84
80a -9.3378 96a -0.7880 13.13
81a -9.2749 93a -1.3012 1.25
81a -9.2749 96a -0.7880 53.07
88a -7.3598 106a 0.7842 1.56
89a -6.7969 111a 1.3098 3.6
90a -6.7728 110a 1.2394 1.53
90a -6.7728 113a 1.5006 2.14
92a -6.3178 118a 1.9443 3.16
92a -6.3178 119a 2.0525 2.55

145 singlet∆E (eV): 7.61Osc. strength : 9.35E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -9.2749 96a -0.7880 1.81
86a -8.3591 99a -0.0385 11.88
86a -8.3591 100a 0.0696 2.61
89a -6.7969 109a 1.1111 8.49
89a -6.7969 111a 1.3098 34.71
89a -6.7969 113a 1.5006 7.99
89a -6.7969 117a 1.8388 1.06
89a -6.7969 118a 1.9443 1.28
90a -6.7728 109a 1.1111 1.52
90a -6.7728 111a 1.3098 9.39

146 singlet∆E (eV): 7.62Osc. strength : 2.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -9.3378 96a -0.7880 1.04
83a -8.9298 97a -0.6549 20.31
83a -8.9298 98a -0.5067 2.63
84a -8.7127 97a -0.6549 4.17
84a -8.7127 98a -0.5067 18.57
86a -8.3591 99a -0.0385 6.04
86a -8.3591 100a 0.0696 5.45
91a -6.7312 115a 1.7272 1.27
92a -6.3178 118a 1.9443 7.14
92a -6.3178 119a 2.0525 11.5

147 singlet∆E (eV): 7.63Osc. strength : 4.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -9.2749 96a -0.7880 2.43
83a -8.9298 97a -0.6549 9.13
83a -8.9298 98a -0.5067 2.13
84a -8.7127 97a -0.6549 2.29
84a -8.7127 98a -0.5067 7.6
86a -8.3591 100a 0.0696 1.17
88a -7.3598 106a 0.7842 2.47
89a -6.7969 109a 1.1111 1.37
89a -6.7969 112a 1.4070 1.9
90a -6.7728 113a 1.5006 1.95

148 singlet∆E (eV): 7.64Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.9298 97a -0.6549 2.12
84a -8.7127 98a -0.5067 1.43
88a -7.3598 106a 0.7842 1.74
89a -6.7969 109a 1.1111 2.29
90a -6.7728 108a 1.0731 1.34
90a -6.7728 111a 1.3098 1.01
90a -6.7728 112a 1.4070 8.25
91a -6.7312 112a 1.4070 6.42
91a -6.7312 113a 1.5006 28.62
92a -6.3178 116a 1.7827 1.66

149 singlet∆E (eV): 7.64Osc. strength : 2.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.7969 108a 1.0731 2.67
89a -6.7969 109a 1.1111 18.36
89a -6.7969 110a 1.2394 1.2
89a -6.7969 111a 1.3098 1.97
89a -6.7969 112a 1.4070 31.17
89a -6.7969 113a 1.5006 3.32
89a -6.7969 117a 1.8388 1.06
90a -6.7728 109a 1.1111 4.43
90a -6.7728 112a 1.4070 13.83
91a -6.7312 113a 1.5006 5.45

150 singlet∆E (eV): 7.65Osc. strength : 3.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.9997 96a -0.7880 2.99
80a -9.3378 93a -1.3012 1.52
80a -9.3378 95a -1.0663 1.49
80a -9.3378 96a -0.7880 67.26
81a -9.2749 96a -0.7880 13.82
83a -8.9298 97a -0.6549 1.08

151 singlet∆E (eV): 7.65Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.9298 97a -0.6549 6.82
84a -8.7127 97a -0.6549 1.01
84a -8.7127 98a -0.5067 4.13
85a -8.4639 97a -0.6549 1.45
85a -8.4639 99a -0.0385 3.1
85a -8.4639 100a 0.0696 4.91
85a -8.4639 101a 0.2742 2.24
86a -8.3591 99a -0.0385 2.91
86a -8.3591 100a 0.0696 10.41
87a -7.6272 104a 0.6440 2.27

152 singlet∆E (eV): 7.67Osc. strength : 5.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.9298 97a -0.6549 1.84
85a -8.4639 97a -0.6549 1.34
85a -8.4639 99a -0.0385 2.02
85a -8.4639 100a 0.0696 3.74
85a -8.4639 101a 0.2742 2.5
86a -8.3591 99a -0.0385 6.26
86a -8.3591 100a 0.0696 17.52
87a -7.6272 104a 0.6440 8.02
87a -7.6272 105a 0.6660 1.14
89a -6.7969 112a 1.4070 9.07

153 singlet∆E (eV): 7.69Osc. strength : 6.56E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.3591 100a 0.0696 2.8
87a -7.6272 104a 0.6440 30.47
87a -7.6272 105a 0.6660 5.88
89a -6.7969 113a 1.5006 1.7
91a -6.7312 115a 1.7272 26.35
91a -6.7312 117a 1.8388 1.88
92a -6.3178 117a 1.8388 1.46
92a -6.3178 119a 2.0525 2.56
92a -6.3178 121a 2.1006 5.3

154 singlet∆E (eV): 7.70Osc. strength : 4.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.0757 97a -0.6549 2.18
83a -8.9298 98a -0.5067 13.15
84a -8.7127 97a -0.6549 2.29
86a -8.3591 100a 0.0696 3.72
87a -7.6272 104a 0.6440 10.33
87a -7.6272 105a 0.6660 3.05
88a -7.3598 106a 0.7842 2.72
88a -7.3598 108a 1.0731 3.17
91a -6.7312 114a 1.6315 3.96
91a -6.7312 115a 1.7272 9.84

155 singlet∆E (eV): 7.71Osc. strength : 6.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.0757 97a -0.6549 9.87
83a -8.9298 97a -0.6549 1.53
83a -8.9298 98a -0.5067 15.9
84a -8.7127 97a -0.6549 4.44
85a -8.4639 99a -0.0385 1.55
85a -8.4639 100a 0.0696 21.53
86a -8.3591 99a -0.0385 2.67
86a -8.3591 100a 0.0696 1.66
86a -8.3591 101a 0.2742 7.86
91a -6.7312 114a 1.6315 1.33

156 singlet∆E (eV): 7.71Osc. strength : 4.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.4639 100a 0.0696 1.91
87a -7.6272 104a 0.6440 1.11
89a -6.7969 108a 1.0731 1.05
89a -6.7969 110a 1.2394 11.06
89a -6.7969 111a 1.3098 7.21
89a -6.7969 112a 1.4070 3.82
89a -6.7969 113a 1.5006 29.56
89a -6.7969 115a 1.7272 13.24
89a -6.7969 122a 2.2308 1.81
90a -6.7728 110a 1.2394 2.07

157 singlet∆E (eV): 7.72Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.9298 97a -0.6549 4.13
83a -8.9298 98a -0.5067 18.95
84a -8.7127 97a -0.6549 1.38
84a -8.7127 98a -0.5067 3.4
85a -8.4639 100a 0.0696 5.27
86a -8.3591 99a -0.0385 2.6
86a -8.3591 100a 0.0696 4.96
86a -8.3591 101a 0.2742 2.88
87a -7.6272 104a 0.6440 7.67
88a -7.3598 106a 0.7842 2.36

158 singlet∆E (eV): 7.74Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.9298 98a -0.5067 1.42
85a -8.4639 100a 0.0696 12.18
86a -8.3591 99a -0.0385 1.03
86a -8.3591 101a 0.2742 3.43
87a -7.6272 105a 0.6660 1.3
87a -7.6272 106a 0.7842 2.28
87a -7.6272 109a 1.1111 2.34
88a -7.3598 106a 0.7842 1.85
88a -7.3598 108a 1.0731 9.17
88a -7.3598 109a 1.1111 6.64

159 singlet∆E (eV): 7.75Osc. strength : 3.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.6272 101a 0.2742 1.03
87a -7.6272 103a 0.5364 2.48
87a -7.6272 105a 0.6660 15.62
87a -7.6272 108a 1.0731 2.21
88a -7.3598 106a 0.7842 1.97
88a -7.3598 107a 0.9422 25.7
88a -7.3598 109a 1.1111 2.26
88a -7.3598 110a 1.2394 1.55
91a -6.7312 108a 1.0731 1.42
91a -6.7312 114a 1.6315 1.84

160 singlet∆E (eV): 7.75Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.9298 98a -0.5067 2.56
85a -8.4639 100a 0.0696 1.57
86a -8.3591 100a 0.0696 1.14
87a -7.6272 103a 0.5364 1.14
87a -7.6272 105a 0.6660 8.07
87a -7.6272 108a 1.0731 1.86
88a -7.3598 107a 0.9422 9.57
88a -7.3598 108a 1.0731 2.32
88a -7.3598 109a 1.1111 4.75
91a -6.7312 108a 1.0731 1.36

161 singlet∆E (eV): 7.75Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.9298 98a -0.5067 1.11
85a -8.4639 99a -0.0385 1.06
85a -8.4639 100a 0.0696 2.46
87a -7.6272 102a 0.4286 1.12
87a -7.6272 104a 0.6440 2.47
87a -7.6272 106a 0.7842 7.6
87a -7.6272 109a 1.1111 2.45
88a -7.3598 107a 0.9422 1.85
88a -7.3598 108a 1.0731 17.83
88a -7.3598 109a 1.1111 7.43

162 singlet∆E (eV): 7.77Osc. strength : 2.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.0757 97a -0.6549 31.43
82a -9.0757 98a -0.5067 2.4
82a -9.0757 99a -0.0385 3.99
83a -8.9298 98a -0.5067 2.49
85a -8.4639 99a -0.0385 41.22
86a -8.3591 100a 0.0696 4.49
90a -6.7728 115a 1.7272 1.09

163 singlet∆E (eV): 7.78Osc. strength : 7.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.4639 99a -0.0385 5.32
87a -7.6272 104a 0.6440 1.91
87a -7.6272 106a 0.7842 3.24
87a -7.6272 107a 0.9422 1
88a -7.3598 108a 1.0731 8.87
90a -6.7728 115a 1.7272 2.01
91a -6.7312 113a 1.5006 1.46
91a -6.7312 114a 1.6315 25.49
91a -6.7312 115a 1.7272 4.95
91a -6.7312 116a 1.7827 2.16

164 singlet∆E (eV): 7.78Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.6272 105a 0.6660 2.37
87a -7.6272 106a 0.7842 19.31
88a -7.3598 108a 1.0731 1.26
88a -7.3598 112a 1.4070 1.03
90a -6.7728 115a 1.7272 1.27
90a -6.7728 117a 1.8388 1.1
91a -6.7312 114a 1.6315 2.12
91a -6.7312 117a 1.8388 8.57
91a -6.7312 118a 1.9443 1.11
92a -6.3178 119a 2.0525 7.7

165 singlet∆E (eV): 7.80Osc. strength : 9.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.0757 97a -0.6549 31.33
82a -9.0757 98a -0.5067 2.28
82a -9.0757 99a -0.0385 2.3
83a -8.9298 98a -0.5067 7.04
85a -8.4639 99a -0.0385 25.17
85a -8.4639 100a 0.0696 3.6
86a -8.3591 99a -0.0385 1.5
86a -8.3591 100a 0.0696 1.42
90a -6.7728 113a 1.5006 1.07
90a -6.7728 115a 1.7272 7.33

166 singlet∆E (eV): 7.81Osc. strength : 7.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.0757 97a -0.6549 4.37
85a -8.4639 99a -0.0385 1.61
85a -8.4639 100a 0.0696 1.22
87a -7.6272 106a 0.7842 15.29
87a -7.6272 107a 0.9422 2.23
87a -7.6272 108a 1.0731 1.57
88a -7.3598 109a 1.1111 15.02
89a -6.7969 115a 1.7272 2.28
90a -6.7728 115a 1.7272 16.58
91a -6.7312 113a 1.5006 1.37

167 singlet∆E (eV): 7.81Osc. strength : 3.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.4639 99a -0.0385 6.24
87a -7.6272 106a 0.7842 7.3
87a -7.6272 107a 0.9422 1.02
88a -7.3598 109a 1.1111 5.51
90a -6.7728 113a 1.5006 5.28
90a -6.7728 115a 1.7272 41.63
91a -6.7312 114a 1.6315 5.82
92a -6.3178 119a 2.0525 1.09
92a -6.3178 120a 2.0826 1.51
92a -6.3178 121a 2.1006 4.32

168 singlet∆E (eV): 7.82Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.6272 106a 0.7842 17.44
87a -7.6272 107a 0.9422 6.12
87a -7.6272 108a 1.0731 4.49
88a -7.3598 106a 0.7842 1.32
88a -7.3598 108a 1.0731 19.96
88a -7.3598 109a 1.1111 12.08
91a -6.7312 108a 1.0731 1.44
91a -6.7312 114a 1.6315 3.67
91a -6.7312 117a 1.8388 2.18
92a -6.3178 119a 2.0525 1.96

169 singlet∆E (eV): 7.84Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.7969 111a 1.3098 1.87
89a -6.7969 113a 1.5006 11.29
89a -6.7969 114a 1.6315 2.77
89a -6.7969 115a 1.7272 45.8
89a -6.7969 116a 1.7827 1.69
89a -6.7969 117a 1.8388 8.37
89a -6.7969 119a 2.0525 1.06
89a -6.7969 121a 2.1006 1.88
90a -6.7728 113a 1.5006 1.35
90a -6.7728 114a 1.6315 4.44

170 singlet∆E (eV): 7.86Osc. strength : 1.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.9997 93a -1.3012 1.02
89a -6.7969 112a 1.4070 1.41
89a -6.7969 113a 1.5006 2.09
89a -6.7969 114a 1.6315 12.12
89a -6.7969 115a 1.7272 1.02
89a -6.7969 117a 1.8388 1.86
89a -6.7969 118a 1.9443 1.08
90a -6.7728 111a 1.3098 1.14
90a -6.7728 112a 1.4070 2.7
90a -6.7728 113a 1.5006 2.33

171 singlet∆E (eV): 7.87Osc. strength : 7.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.9997 93a -1.3012 41.34
79a -9.9997 94a -1.1386 41.95
79a -9.9997 95a -1.0663 1.1
79a -9.9997 96a -0.7880 4.46
80a -9.3378 94a -1.1386 1.13
90a -6.7728 114a 1.6315 1.66

172 singlet∆E (eV): 7.89Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.0757 98a -0.5067 1.4
83a -8.9298 101a 0.2742 1.16
84a -8.7127 100a 0.0696 4.85
87a -7.6272 107a 0.9422 22.16
87a -7.6272 108a 1.0731 4.47
88a -7.3598 105a 0.6660 1.46
88a -7.3598 110a 1.2394 1.57
89a -6.7969 116a 1.7827 2
89a -6.7969 118a 1.9443 1.2
90a -6.7728 114a 1.6315 2.36

173 singlet∆E (eV): 7.90Osc. strength : 2.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.7127 100a 0.0696 4.11
86a -8.3591 100a 0.0696 1.28
86a -8.3591 101a 0.2742 1.88
87a -7.6272 107a 0.9422 12.48
87a -7.6272 108a 1.0731 2.35
89a -6.7969 114a 1.6315 1.05
89a -6.7969 117a 1.8388 3.95
89a -6.7969 118a 1.9443 3.43
90a -6.7728 112a 1.4070 1.62
90a -6.7728 113a 1.5006 2.1

174 singlet∆E (eV): 7.91Osc. strength : 3.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.3591 101a 0.2742 2.36
87a -7.6272 107a 0.9422 1.07
89a -6.7969 112a 1.4070 2.24
89a -6.7969 113a 1.5006 8.16
89a -6.7969 115a 1.7272 8.18
89a -6.7969 116a 1.7827 20.67
89a -6.7969 117a 1.8388 11.65
89a -6.7969 119a 2.0525 1.83
89a -6.7969 121a 2.1006 4.43
90a -6.7728 113a 1.5006 1.44

175 singlet∆E (eV): 7.93Osc. strength : 2.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.7127 100a 0.0696 4.17
85a -8.4639 100a 0.0696 3.64
85a -8.4639 101a 0.2742 1.34
86a -8.3591 100a 0.0696 2
86a -8.3591 101a 0.2742 17.34
86a -8.3591 105a 0.6660 2
88a -7.3598 111a 1.3098 2.56
89a -6.7969 116a 1.7827 2.33
89a -6.7969 117a 1.8388 1.03
90a -6.7728 117a 1.8388 6.26

176 singlet∆E (eV): 7.93Osc. strength : 5.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.4639 100a 0.0696 1.39
86a -8.3591 101a 0.2742 10.11
86a -8.3591 105a 0.6660 1.47
87a -7.6272 107a 0.9422 5.1
88a -7.3598 108a 1.0731 1.69
89a -6.7969 114a 1.6315 1.22
89a -6.7969 117a 1.8388 1.14
90a -6.7728 116a 1.7827 4.78
91a -6.7312 116a 1.7827 31.59
91a -6.7312 117a 1.8388 2.01

177 singlet∆E (eV): 7.94Osc. strength : 2.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -9.2749 97a -0.6549 2.14
82a -9.0757 98a -0.5067 1.11
83a -8.9298 98a -0.5067 1.53
84a -8.7127 99a -0.0385 2.09
84a -8.7127 101a 0.2742 1.76
85a -8.4639 100a 0.0696 2.71
86a -8.3591 100a 0.0696 1.47
86a -8.3591 101a 0.2742 17.3
86a -8.3591 105a 0.6660 1.81
87a -7.6272 105a 0.6660 1.49

178 singlet∆E (eV): 7.95Osc. strength : 5.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.3591 101a 0.2742 3.21
87a -7.6272 106a 0.7842 2.89
87a -7.6272 107a 0.9422 5.58
87a -7.6272 109a 1.1111 1
88a -7.3598 111a 1.3098 6.74
88a -7.3598 112a 1.4070 1.6
89a -6.7969 114a 1.6315 1.85
90a -6.7728 114a 1.6315 1.5
90a -6.7728 116a 1.7827 3.73
90a -6.7728 117a 1.8388 3.21

179 singlet∆E (eV): 7.96Osc. strength : 2.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.9997 93a -1.3012 10.57
79a -9.9997 94a -1.1386 6.83
79a -9.9997 95a -1.0663 3.93
81a -9.2749 97a -0.6549 1.05
89a -6.7969 111a 1.3098 3.57
89a -6.7969 114a 1.6315 37.04
89a -6.7969 115a 1.7272 5.37
89a -6.7969 119a 2.0525 1.3
89a -6.7969 121a 2.1006 1.49
89a -6.7969 124a 2.3905 1.13

180 singlet∆E (eV): 7.97Osc. strength : 2.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.9997 93a -1.3012 27.61
79a -9.9997 94a -1.1386 17.92
79a -9.9997 95a -1.0663 11.6
80a -9.3378 94a -1.1386 1.29
84a -8.7127 100a 0.0696 1.73
86a -8.3591 101a 0.2742 1.73
89a -6.7969 111a 1.3098 1.11
89a -6.7969 114a 1.6315 11
89a -6.7969 115a 1.7272 1.87
90a -6.7728 114a 1.6315 1.82

181 singlet∆E (eV): 7.97Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.9997 93a -1.3012 2.07
79a -9.9997 94a -1.1386 1.41
81a -9.2749 97a -0.6549 69.39
81a -9.2749 98a -0.5067 5.3
81a -9.2749 99a -0.0385 5.43
84a -8.7127 100a 0.0696 1.49
86a -8.3591 101a 0.2742 5.22

182 singlet∆E (eV): 7.97Osc. strength : 2.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -9.3378 97a -0.6549 1.02
82a -9.0757 97a -0.6549 3.92
82a -9.0757 98a -0.5067 69.95
84a -8.7127 99a -0.0385 1.19
84a -8.7127 100a 0.0696 2.08
87a -7.6272 107a 0.9422 4.2
87a -7.6272 108a 1.0731 1.18
92a -6.3178 123a 2.3497 1.25

183 singlet∆E (eV): 7.99Osc. strength : 4.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -9.3378 97a -0.6549 1.16
82a -9.0757 98a -0.5067 3.53
83a -8.9298 98a -0.5067 1.51
84a -8.7127 99a -0.0385 11.71
84a -8.7127 100a 0.0696 4.86
84a -8.7127 101a 0.2742 1.51
85a -8.4639 101a 0.2742 5.41
87a -7.6272 107a 0.9422 4.49
88a -7.3598 110a 1.2394 6.01
91a -6.7312 114a 1.6315 3.11

184 singlet∆E (eV): 7.99Osc. strength : 5.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.9997 93a -1.3012 1.2
80a -9.3378 97a -0.6549 2.7
81a -9.2749 97a -0.6549 4.72
82a -9.0757 98a -0.5067 8.25
84a -8.7127 100a 0.0696 13.41
84a -8.7127 101a 0.2742 1.87
85a -8.4639 100a 0.0696 1.21
85a -8.4639 101a 0.2742 1.84
86a -8.3591 101a 0.2742 2.65
88a -7.3598 110a 1.2394 6.51

185 singlet∆E (eV): 8.01Osc. strength : 2.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -9.3378 97a -0.6549 8.32
80a -9.3378 98a -0.5067 1.07
82a -9.0757 98a -0.5067 1.54
83a -8.9298 98a -0.5067 1.83
84a -8.7127 99a -0.0385 23.85
84a -8.7127 100a 0.0696 1.72
84a -8.7127 101a 0.2742 1.38
85a -8.4639 101a 0.2742 1.6
88a -7.3598 110a 1.2394 3.13
91a -6.7312 114a 1.6315 3.63

186 singlet∆E (eV): 8.02Osc. strength : 9.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -9.3378 97a -0.6549 8.53
80a -9.3378 98a -0.5067 1.59
81a -9.2749 97a -0.6549 1
84a -8.7127 99a -0.0385 8.71
84a -8.7127 100a 0.0696 17.84
84a -8.7127 101a 0.2742 2.05
85a -8.4639 100a 0.0696 1.33
85a -8.4639 101a 0.2742 4.45
86a -8.3591 102a 0.4286 3.97
86a -8.3591 105a 0.6660 1.69

187 singlet∆E (eV): 8.02Osc. strength : 4.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -9.3378 97a -0.6549 38.57
80a -9.3378 98a -0.5067 3.16
80a -9.3378 99a -0.0385 1.78
83a -8.9298 99a -0.0385 1.49
83a -8.9298 100a 0.0696 2.34
84a -8.7127 99a -0.0385 5.41
84a -8.7127 100a 0.0696 1.75
84a -8.7127 101a 0.2742 3.94
85a -8.4639 100a 0.0696 1.19
85a -8.4639 101a 0.2742 9.72

188 singlet∆E (eV): 8.03Osc. strength : 3.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -9.3378 97a -0.6549 1.96
87a -7.6272 107a 0.9422 1.02
88a -7.3598 109a 1.1111 1.98
88a -7.3598 110a 1.2394 11.07
88a -7.3598 111a 1.3098 4.04
89a -6.7969 114a 1.6315 3.81
89a -6.7969 116a 1.7827 4.06
89a -6.7969 117a 1.8388 6.72
89a -6.7969 118a 1.9443 2.07
90a -6.7728 118a 1.9443 3.86

189 singlet∆E (eV): 8.04Osc. strength : 7.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.7127 100a 0.0696 1.87
85a -8.4639 101a 0.2742 1.04
88a -7.3598 109a 1.1111 1.58
88a -7.3598 110a 1.2394 12.99
88a -7.3598 111a 1.3098 1.49
89a -6.7969 110a 1.2394 1.04
89a -6.7969 111a 1.3098 1.4
89a -6.7969 112a 1.4070 2.46
89a -6.7969 113a 1.5006 1.37
89a -6.7969 114a 1.6315 7.17

190 singlet∆E (eV): 8.04Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -9.3378 97a -0.6549 10.12
82a -9.0757 98a -0.5067 1.39
83a -8.9298 99a -0.0385 1.37
83a -8.9298 101a 0.2742 1.02
84a -8.7127 99a -0.0385 6.44
84a -8.7127 100a 0.0696 9.14
85a -8.4639 100a 0.0696 1.61
85a -8.4639 101a 0.2742 39.68
85a -8.4639 103a 0.5364 2.21
85a -8.4639 104a 0.6440 1.93

191 singlet∆E (eV): 8.05Osc. strength : 3.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -9.3378 97a -0.6549 1.27
85a -8.4639 101a 0.2742 4.29
89a -6.7969 116a 1.7827 11.19
89a -6.7969 117a 1.8388 6.15
90a -6.7728 113a 1.5006 1.19
90a -6.7728 116a 1.7827 32.25
90a -6.7728 117a 1.8388 17.5
90a -6.7728 118a 1.9443 1.62
90a -6.7728 121a 2.1006 5.16
90a -6.7728 127a 2.5782 1.63

192 singlet∆E (eV): 8.06Osc. strength : 1.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.6272 106a 0.7842 2.32
87a -7.6272 108a 1.0731 1.66
87a -7.6272 111a 1.3098 3.53
88a -7.3598 110a 1.2394 18.56
88a -7.3598 111a 1.3098 33.39
88a -7.3598 113a 1.5006 1.53
91a -6.7312 118a 1.9443 1.86
92a -6.3178 123a 2.3497 3.94
92a -6.3178 125a 2.4479 6.74
92a -6.3178 126a 2.5027 7.62

193 singlet∆E (eV): 8.08Osc. strength : 8.98E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -9.2749 98a -0.5067 1.12
86a -8.3591 102a 0.4286 10.48
86a -8.3591 103a 0.5364 4.25
88a -7.3598 111a 1.3098 1.7
88a -7.3598 112a 1.4070 1.74
88a -7.3598 113a 1.5006 2.24
91a -6.7312 117a 1.8388 1.29
91a -6.7312 118a 1.9443 9.65
91a -6.7312 119a 2.0525 5.16
91a -6.7312 121a 2.1006 1.77

194 singlet∆E (eV): 8.09Osc. strength : 3.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -9.2749 98a -0.5067 1.16
82a -9.0757 97a -0.6549 2
82a -9.0757 99a -0.0385 15.21
83a -8.9298 100a 0.0696 4.64
84a -8.7127 99a -0.0385 5.22
84a -8.7127 100a 0.0696 3.68
84a -8.7127 101a 0.2742 3.14
85a -8.4639 102a 0.4286 1.19
86a -8.3591 102a 0.4286 23.75
86a -8.3591 103a 0.5364 3.03

195 singlet∆E (eV): 8.11Osc. strength : 5.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -9.3378 97a -0.6549 3.82
82a -9.0757 99a -0.0385 3.23
83a -8.9298 100a 0.0696 1.37
84a -8.7127 99a -0.0385 1.19
84a -8.7127 101a 0.2742 1.63
85a -8.4639 100a 0.0696 1.06
86a -8.3591 102a 0.4286 10.96
87a -7.6272 107a 0.9422 1.29
87a -7.6272 108a 1.0731 2.82
87a -7.6272 109a 1.1111 1.16

196 singlet∆E (eV): 8.11Osc. strength : 2.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.0757 99a -0.0385 2.19
83a -8.9298 99a -0.0385 2.9
84a -8.7127 99a -0.0385 1.05
84a -8.7127 103a 0.5364 1.1
86a -8.3591 102a 0.4286 1.62
86a -8.3591 103a 0.5364 3.41
87a -7.6272 104a 0.6440 1.5
87a -7.6272 109a 1.1111 2.99
88a -7.3598 110a 1.2394 3.7
88a -7.3598 111a 1.3098 14.62

197 singlet∆E (eV): 8.12Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.0757 97a -0.6549 2.7
82a -9.0757 99a -0.0385 27.47
83a -8.9298 99a -0.0385 5.49
83a -8.9298 100a 0.0696 1.27
84a -8.7127 99a -0.0385 2.73
84a -8.7127 101a 0.2742 1.01
86a -8.3591 103a 0.5364 18.97
87a -7.6272 108a 1.0731 3.09
88a -7.3598 109a 1.1111 1.63
88a -7.3598 112a 1.4070 3.65

198 singlet∆E (eV): 8.12Osc. strength : 2.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -9.3378 97a -0.6549 1.34
82a -9.0757 99a -0.0385 2.82
83a -8.9298 100a 0.0696 6.32
84a -8.7127 99a -0.0385 2.82
84a -8.7127 101a 0.2742 6.84
86a -8.3591 102a 0.4286 3.37
87a -7.6272 108a 1.0731 1.63
89a -6.7969 117a 1.8388 2.42
90a -6.7728 115a 1.7272 1.11
90a -6.7728 117a 1.8388 5.67

199 singlet∆E (eV): 8.13Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -9.2749 98a -0.5067 1.76
82a -9.0757 99a -0.0385 7.04
83a -8.9298 100a 0.0696 5.9
84a -8.7127 99a -0.0385 1.1
84a -8.7127 101a 0.2742 7.45
86a -8.3591 102a 0.4286 6.98
87a -7.6272 107a 0.9422 1.28
87a -7.6272 108a 1.0731 1.2
89a -6.7969 116a 1.7827 2.02
89a -6.7969 117a 1.8388 3.46

200 singlet∆E (eV): 8.14Osc. strength : 3.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -9.2749 98a -0.5067 1.91
82a -9.0757 97a -0.6549 1.36
82a -9.0757 99a -0.0385 12.94
83a -8.9298 100a 0.0696 8.24
84a -8.7127 99a -0.0385 1.94
84a -8.7127 101a 0.2742 6.05
84a -8.7127 102a 0.4286 1.23
85a -8.4639 102a 0.4286 1.99
85a -8.4639 103a 0.5364 1.92
86a -8.3591 103a 0.5364 1.22

Final results

Total Energy -1780.445623 Eh
Final Single Point Energy -1780.35450273
Nuclear Repulsion 2344.59767013 Eh

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