GENERAL INFO

Title: /Principal_dataset/3o 3o-f-cation__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328567
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C13H20N6O2S2
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 2

Bond distances

Atom1 Atom2 Distance
S1 C16 1.609096
S2 C14 1.607753
N3 H21 1.010778
N3 H31 1.009126
N3 C17 1.355356
N4 H30 1.012092
N4 H24 1.011933
N4 C11 1.362310
O5 C20 1.303470
O5 H23 0.979143
O6 C10 1.306762
O6 H22 0.969853
C7 C19 1.516314
C7 C8 1.539571
C7 C9 1.520868
C7 H25 1.093110
C8 H32 1.095942
C8 H33 1.095694
C8 C34 1.530359
C9 C11 1.395803
C9 C10 1.399368
C10 N12 1.337361
C11 N13 1.343280
N12 H29 1.015060
N12 C14 1.383655
N13 H28 1.013450
N13 C14 1.390291
N15 H27 1.013145
N15 C17 1.343780
N15 C16 1.389834
C16 N18 1.382124
C17 C19 1.399819
N18 C20 1.341082
N18 H26 1.014684
C19 C20 1.396180
C34 C37 1.522947
C34 H35 1.100167
C34 C36 1.522877
C36 H41 1.093878
C36 H42 1.093284
C36 H43 1.090633
C37 H39 1.090721
C37 H38 1.094438
C37 H40 1.094819

Total SCF energy

Value Units
Total Energy -1781.03340471 Eh
Nuclear Repulsion 2380.74645186 Eh
Electronic Energy -4161.77985657 Eh
One Electron Energy -7125.63836867 Eh
Two Electron Energy 2963.85851210 Eh
Potential Energy -3555.60947553 Eh
Kinetic Energy 1774.57607082 Eh
Virial Ratio 2.00363880

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 5.06141 -4.57200 0.48941
y -3.90240 3.25523 -0.64717
z 34.06694 -32.46061 1.60633
μ [Debye] 4.57429

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 -65.452699 0.00 0 0.0000
1 singlet -65.330656 3.32 26785 373.342 1.57E-04 7.02E-03 3.87E-02 -1.94E-02 4.39E-02
2 singlet -65.328164 3.39 27332 365.873 1.42E-04 2.18E-02 3.13E-02 1.60E-02 4.14E-02
3 singlet -65.325984 3.45 27811 359.577 3.20E-05 -1.60E-02 -1.09E-02 -8.30E-04 1.94E-02
4 singlet -65.325836 3.45 27843 359.158 5.52E-05 2.23E-02 9.79E-03 -7.79E-03 2.54E-02
5 singlet -65.321471 3.57 28801 347.212 2.26E-02 -7.64E-02 4.56E-01 2.09E-01 5.08E-01
6 singlet -65.318865 3.64 29373 340.450 1.23E-02 -1.05E-01 3.53E-01 -5.21E-02 3.72E-01
7 singlet -65.315859 3.72 30033 332.972 3.48E-04 6.11E-02 5.93E-03 -6.70E-03 6.18E-02
8 singlet -65.310260 3.88 31262 319.883 4.24E-03 -1.71E-01 -4.91E-02 1.13E-01 2.11E-01
9 singlet -65.304272 4.04 32576 306.979 9.85E-05 2.73E-02 3.36E-03 -1.54E-02 3.16E-02
10 singlet -65.298746 4.19 33789 295.959 8.11E-03 -2.66E-01 8.80E-02 1.19E-02 2.81E-01
11 singlet -65.286128 4.53 36558 273.540 1.12E-03 -8.45E-02 4.80E-02 2.49E-02 1.00E-01
12 singlet -65.282489 4.63 37357 267.693 2.14E-01 1.26 -3.55E-01 -4.16E-01 1.37
13 singlet -65.276602 4.79 38649 258.742 1.13E-03 -7.51E-02 3.94E-02 4.93E-02 9.81E-02
14 singlet -65.272943 4.89 39452 253.476 2.07E-01 1.21 -3.41E-01 -3.86E-01 1.31
15 singlet -65.259129 5.27 42484 235.387 6.01E-01 -1.91 5.31E-01 8.40E-01 2.15
16 singlet -65.254946 5.38 43402 230.408 4.12E-01 -7.63E-01 3.78E-01 -1.54 1.76
17 singlet -65.253941 5.41 43622 229.243 3.76E-02 7.81E-02 -2.09E-01 4.83E-01 5.33E-01
18 singlet -65.248062 5.57 44912 222.658 6.05E-02 -2.02E-01 -1.45E-01 6.17E-01 6.66E-01
19 singlet -65.245941 5.63 45378 220.373 5.40E-03 2.63E-02 -5.00E-03 -1.96E-01 1.97E-01
20 singlet -65.242963 5.71 46032 217.245 1.91E-03 1.15E-01 7.21E-03 1.58E-02 1.16E-01
21 singlet -65.242297 5.73 46178 216.557 5.15E-03 9.63E-02 -1.57E-01 5.04E-02 1.91E-01
22 singlet -65.241197 5.76 46419 215.431 1.01E-02 -8.01E-02 1.19E-01 -2.27E-01 2.68E-01
23 singlet -65.237431 5.86 47246 211.661 2.14E-02 -1.61E-02 -3.85E-01 3.01E-02 3.86E-01
24 singlet -65.235984 5.90 47563 210.248 3.34E-02 1.27E-01 4.52E-01 1.03E-01 4.81E-01
25 singlet -65.234942 5.93 47792 209.242 6.14E-03 -7.70E-02 -5.85E-02 -1.81E-01 2.05E-01
26 singlet -65.234346 5.94 47923 208.670 1.41E-01 1.75E-01 9.68E-01 1.92E-02 9.84E-01
27 singlet -65.230335 6.05 48803 204.906 4.99E-02 -4.52E-01 -1.92E-01 -3.08E-01 5.80E-01
28 singlet -65.229553 6.07 48975 204.189 6.25E-03 6.21E-02 1.86E-01 -5.72E-02 2.05E-01
29 singlet -65.226773 6.15 49585 201.676 1.35E-02 3.85E-02 1.67E-01 -2.46E-01 2.99E-01
30 singlet -65.226018 6.17 49751 201.005 2.65E-02 2.04E-01 3.49E-01 1.08E-01 4.19E-01
31 singlet -65.225699 6.18 49821 200.722 4.68E-02 -3.45E-01 -3.49E-01 -2.61E-01 5.56E-01
32 singlet -65.223834 6.23 50230 199.086 2.94E-02 3.90E-01 7.15E-02 -1.89E-01 4.39E-01
33 singlet -65.223793 6.23 50239 199.050 4.49E-03 1.22E-02 1.70E-01 1.83E-02 1.71E-01
34 singlet -65.221085 6.30 50833 196.723 4.33E-02 -2.04E-01 4.58E-01 1.69E-01 5.29E-01
35 singlet -65.218720 6.37 51352 194.735 5.84E-04 3.47E-02 -1.36E-02 -4.85E-02 6.11E-02
36 singlet -65.216219 6.43 51901 192.675 4.87E-02 5.51E-01 6.23E-03 -6.99E-02 5.56E-01
37 singlet -65.216088 6.44 51930 192.569 5.26E-02 -1.76E-01 -5.46E-01 5.78E-02 5.77E-01
38 singlet -65.214959 6.47 52178 191.655 9.37E-03 9.10E-02 1.09E-01 1.97E-01 2.43E-01
39 singlet -65.214324 6.49 52317 191.144 3.16E-02 2.05E-01 2.43E-01 -3.12E-01 4.46E-01
40 singlet -65.210562 6.59 53143 188.174 3.13E-03 -1.31E-02 -8.77E-02 1.07E-01 1.39E-01
41 singlet -65.210554 6.59 53145 188.168 6.39E-04 4.26E-02 4.10E-02 2.12E-02 6.29E-02
42 singlet -65.209348 6.62 53409 187.235 3.90E-02 1.50E-01 -4.55E-01 -1.03E-01 4.90E-01
43 singlet -65.208100 6.66 53683 186.280 2.75E-03 5.76E-02 -9.84E-02 6.20E-02 1.29E-01
44 singlet -65.207850 6.66 53738 186.090 1.23E-02 -1.40E-01 -1.29E-01 1.97E-01 2.75E-01
45 singlet -65.207051 6.68 53913 185.484 1.60E-03 6.28E-02 6.47E-02 -4.06E-02 9.89E-02
46 singlet -65.206638 6.70 54004 185.174 7.69E-03 6.72E-02 -2.05E-01 1.30E-02 2.16E-01
47 singlet -65.206040 6.71 54135 184.724 9.65E-03 -2.33E-01 1.54E-02 6.38E-02 2.42E-01
48 singlet -65.204443 6.76 54486 183.536 2.99E-02 4.07E-01 -1.54E-03 1.21E-01 4.25E-01
49 singlet -65.204304 6.76 54516 183.433 3.50E-03 1.13E-01 -5.09E-02 7.59E-02 1.45E-01
50 singlet -65.201675 6.83 55093 181.512 4.74E-02 -4.99E-01 3.59E-02 1.80E-01 5.32E-01
51 singlet -65.200717 6.86 55304 180.822 7.37E-03 1.43E-01 7.34E-03 -1.52E-01 2.09E-01
52 singlet -65.200612 6.86 55327 180.747 1.92E-03 8.60E-02 -6.07E-02 -1.91E-02 1.07E-01
53 singlet -65.199211 6.90 55634 179.748 4.27E-02 4.10E-01 -3.48E-02 -2.88E-01 5.03E-01
54 singlet -65.198158 6.93 55865 179.004 3.35E-03 -4.03E-02 -1.31E-01 2.97E-02 1.40E-01
55 singlet -65.197319 6.95 56049 178.416 7.44E-02 5.54E-01 -1.82E-01 3.10E-01 6.61E-01
56 singlet -65.196413 6.97 56248 177.785 3.13E-03 -3.08E-03 1.17E-01 -6.75E-02 1.35E-01
57 singlet -65.196316 6.98 56269 177.718 4.50E-02 -4.36E-01 1.84E-02 2.70E-01 5.13E-01
58 singlet -65.195736 6.99 56397 177.317 3.23E-02 -2.83E-01 -3.73E-02 -3.27E-01 4.34E-01
59 singlet -65.193165 7.06 56961 175.561 9.75E-03 2.22E-01 -7.83E-02 2.81E-02 2.37E-01
60 singlet -65.192588 7.08 57088 175.171 4.88E-03 6.67E-02 9.54E-02 -1.20E-01 1.67E-01
61 singlet -65.192214 7.09 57170 174.920 1.55E-02 -8.30E-02 -1.85E-01 2.18E-01 2.98E-01
62 singlet -65.191717 7.10 57279 174.586 3.13E-02 -3.68E-01 -5.19E-02 2.03E-01 4.24E-01
63 singlet -65.191451 7.11 57337 174.408 3.37E-02 6.45E-03 -1.13E-01 4.24E-01 4.39E-01
64 singlet -65.190027 7.15 57650 173.463 8.71E-03 1.23E-01 1.28E-01 -1.33E-01 2.23E-01
65 singlet -65.189822 7.15 57695 173.328 1.68E-02 2.32E-01 -1.55E-01 -1.32E-01 3.09E-01
66 singlet -65.188310 7.19 58027 172.336 5.54E-03 1.42E-01 6.19E-04 -1.05E-01 1.77E-01
67 singlet -65.188167 7.20 58058 172.243 2.91E-03 -2.82E-02 -6.87E-02 -1.04E-01 1.28E-01
68 singlet -65.187622 7.21 58177 171.890 8.55E-03 1.60E-01 -1.49E-01 2.25E-02 2.20E-01
69 singlet -65.187382 7.22 58230 171.734 1.26E-04 -2.37E-02 5.13E-03 1.11E-02 2.68E-02
70 singlet -65.186596 7.24 58403 171.227 1.10E-02 2.05E-01 -1.18E-02 1.41E-01 2.5E-01
71 singlet -65.186172 7.25 58496 170.954 1.09E-02 2.24E-01 -1.58E-02 1.06E-01 2.48E-01
72 singlet -65.184834 7.29 58789 170.101 2.37E-02 -9.85E-02 -2.86E-01 2.03E-01 3.64E-01
73 singlet -65.184484 7.30 58866 169.878 1.54E-02 -1.31E-01 1.34E-01 -2.25E-01 2.93E-01
74 singlet -65.182719 7.35 59254 168.768 8.95E-03 -9.98E-02 9.47E-02 1.75E-01 2.23E-01
75 singlet -65.181931 7.37 59427 168.276 8.00E-03 -8.68E-02 1.62E-02 1.91E-01 2.10E-01
76 singlet -65.180857 7.40 59662 167.612 2.75E-02 2.55E-01 -2.24E-01 -1.91E-01 3.90E-01
77 singlet -65.179738 7.43 59908 166.925 8.04E-04 -3.67E-02 4.99E-02 2.40E-02 6.64E-02
78 singlet -65.178346 7.47 60213 166.078 1.42E-02 -5.93E-02 -2.66E-01 5.52E-02 2.78E-01
79 singlet -65.177794 7.48 60335 165.744 1.87E-02 -2.63E-01 -1.61E-01 8.32E-02 3.20E-01
80 singlet -65.177325 7.49 60437 165.462 1.01E-02 1.27E-01 4.62E-02 -1.92E-01 2.35E-01
81 singlet -65.177003 7.50 60508 165.269 1.99E-02 -1.40E-01 1.49E-01 2.57E-01 3.29E-01
82 singlet -65.174960 7.56 60957 164.053 1.27E-01 3.92E-01 -7.31E-01 -3.25E-02 8.30E-01
83 singlet -65.174600 7.57 61035 163.841 1.36E-01 2.35E-01 7.87E-01 2.47E-01 8.58E-01
84 singlet -65.173765 7.59 61219 163.350 2.29E-02 1.03E-01 2.58E-01 2.13E-01 3.51E-01
85 singlet -65.173465 7.60 61285 163.175 1.19E-02 2.73E-02 1.57E-01 -1.96E-01 2.53E-01
86 singlet -65.173229 7.60 61336 163.037 8.99E-02 3.65E-01 -5.89E-01 -3.59E-02 6.94E-01
87 singlet -65.172485 7.62 61500 162.604 6.37E-02 -1.41E-01 -5.26E-01 -2.09E-01 5.84E-01
88 singlet -65.170187 7.69 62004 161.281 2.02E-03 7.02E-02 -2.65E-02 -7.16E-02 1.03E-01
89 singlet -65.169452 7.71 62165 160.863 9.88E-03 5.88E-02 2.20E-01 1.64E-02 2.28E-01
90 singlet -65.169188 7.71 62223 160.713 3.89E-03 1.43E-01 7.74E-03 -2.20E-03 1.43E-01
91 singlet -65.169163 7.72 62229 160.699 1.23E-02 -2.47E-01 -6.36E-03 -6.37E-02 2.55E-01
92 singlet -65.168825 7.72 62303 160.507 1.75E-02 -1.72E-01 2.41E-01 -6.62E-02 3.04E-01
93 singlet -65.168446 7.73 62386 160.293 3.31E-02 3.94E-01 1.16E-01 7.64E-02 4.18E-01
94 singlet -65.167188 7.77 62662 159.587 1.74E-03 7.29E-02 3.04E-03 -6.17E-02 9.56E-02
95 singlet -65.167161 7.77 62668 159.572 2.48E-02 1.07E-01 -2.08E-01 -2.75E-01 3.61E-01
96 singlet -65.166995 7.77 62705 159.479 1.66E-02 -2.43E-01 -1.03E-01 1.32E-01 2.95E-01
97 singlet -65.166636 7.78 62783 159.279 3.64E-02 -3.81E-01 1.19E-01 -1.76E-01 4.37E-01
98 singlet -65.166169 7.80 62886 159.020 4.37E-02 -2.69E-01 -1.45E-01 3.67E-01 4.78E-01
99 singlet -65.165028 7.83 63136 158.389 1.91E-02 9.12E-02 -2.95E-01 -6.52E-02 3.15E-01
100 singlet -65.163456 7.87 63481 157.528 3.11E-02 -1.71E-01 2.28E-01 2.82E-01 4.01E-01
101 singlet -65.162973 7.88 63587 157.266 9.15E-03 2.17E-01 9.09E-03 -7.69E-04 2.17E-01
102 singlet -65.162431 7.90 63706 156.972 1.91E-03 8.01E-02 -2.21E-02 -5.46E-02 9.94E-02
103 singlet -65.162165 7.91 63765 156.828 6.17E-03 8.64E-02 1.51E-01 3.72E-02 1.78E-01
104 singlet -65.161973 7.91 63807 156.725 3.81E-03 -4.18E-02 -7.15E-02 1.13E-01 1.40E-01
105 singlet -65.161614 7.92 63886 156.532 4.71E-03 -6.02E-02 6.94E-02 -1.25E-01 1.55E-01
106 singlet -65.161213 7.93 63974 156.316 2.26E-03 -3.72E-02 1.00E-01 1.24E-02 1.08E-01
107 singlet -65.160504 7.95 64129 155.937 3.39E-03 -3.00E-02 -3.97E-02 1.22E-01 1.31E-01
108 singlet -65.159807 7.97 64282 155.566 2.03E-02 -1.46E-01 1.95E-01 2.11E-01 3.22E-01
109 singlet -65.159387 7.98 64374 155.343 7.41E-04 5.16E-02 -1.03E-02 -3.18E-02 6.15E-02
110 singlet -65.158686 8.00 64528 154.973 1.18E-02 7.18E-02 2.18E-01 -8.88E-02 2.46E-01
111 singlet -65.158268 8.01 64620 154.752 4.48E-02 1.96E-01 2.47E-01 -3.58E-01 4.78E-01
112 singlet -65.158045 8.02 64669 154.635 1.32E-02 -2.42E-01 -8.47E-02 -3.55E-02 2.59E-01
113 singlet -65.157738 8.03 64736 154.474 4.37E-02 -5.51E-02 4.13E-01 2.20E-01 4.71E-01
114 singlet -65.156171 8.07 65080 153.658 1.52E-04 7.62E-03 6.93E-03 -2.58E-02 2.77E-02
115 singlet -65.155302 8.09 65271 153.209 5.64E-04 -4.92E-02 2.43E-03 2.04E-02 5.33E-02
116 singlet -65.154360 8.12 65478 152.725 2.80E-03 1.86E-02 -4.83E-02 1.06E-01 1.18E-01
117 singlet -65.153679 8.14 65627 152.377 2.97E-02 1.31E-02 -1.79E-01 -3.42E-01 3.86E-01
118 singlet -65.153551 8.14 65655 152.312 1.41E-02 -1.28E-01 -2.33E-01 -1.84E-02 2.66E-01
119 singlet -65.153190 8.15 65735 152.129 2.73E-02 -7.48E-02 -3.62E-01 -1.68E-02 3.70E-01
120 singlet -65.152202 8.18 65951 151.629 4.64E-03 -1.39E-01 -4.13E-02 4.38E-02 1.52E-01
121 singlet -65.152068 8.18 65981 151.561 1.61E-02 1.11E-01 -2.40E-01 1.02E-01 2.84E-01
122 singlet -65.151611 8.19 66081 151.331 1.89E-02 1.69E-01 -1.75E-01 -1.86E-01 3.06E-01
123 singlet -65.151587 8.19 66086 151.319 1.52E-02 -2.21E-01 1.58E-01 -4.28E-02 2.75E-01
124 singlet -65.150558 8.22 66312 150.803 8.79E-03 -8.08E-02 8.50E-02 -1.72E-01 2.08E-01
125 singlet -65.150180 8.23 66395 150.615 1.88E-02 -2.88E-01 3.15E-02 -9.52E-02 3.05E-01
126 singlet -65.149212 8.26 66608 150.134 1.37E-02 -7.20E-02 -1.54E-01 -1.97E-01 2.60E-01
127 singlet -65.149002 8.26 66654 150.031 1.27E-02 1.02E-01 2.13E-01 8.24E-02 2.50E-01
128 singlet -65.148954 8.27 66664 150.007 8.64E-03 -1.82E-02 1.77E-01 -1.04E-01 2.06E-01
129 singlet -65.148690 8.27 66722 149.877 2.75E-02 2.64E-01 -2.40E-01 8.91E-02 3.68E-01
130 singlet -65.147465 8.31 66991 149.275 1.15E-02 3.57E-02 2.19E-01 8.45E-02 2.38E-01
131 singlet -65.146034 8.34 67305 148.579 5.28E-03 1.26E-01 -9.88E-02 3.21E-03 1.60E-01
132 singlet -65.145623 8.36 67395 148.380 9.00E-04 4.56E-02 2.52E-02 -4.09E-02 6.63E-02
133 singlet -65.145162 8.37 67496 148.157 1.36E-02 -1.14E-01 -1.89E-01 1.33E-01 2.58E-01
134 singlet -65.144627 8.38 67614 147.900 1.88E-02 5.11E-02 2.90E-01 -6.84E-02 3.03E-01
135 singlet -65.144033 8.40 67744 147.616 1.68E-02 -8.01E-02 2.35E-01 -1.41E-01 2.86E-01
136 singlet -65.143652 8.41 67828 147.434 1.10E-02 2.31E-01 2.27E-03 -1.70E-02 2.32E-01
137 singlet -65.143073 8.43 67955 147.158 9.71E-03 2.02E-02 -1.79E-01 -1.20E-01 2.17E-01
138 singlet -65.142562 8.44 68067 146.916 9.03E-03 -1.84E-01 4.37E-02 8.72E-02 2.08E-01
139 singlet -65.142458 8.44 68090 146.866 8.95E-03 7.52E-02 1.92E-01 2.69E-02 2.08E-01
140 singlet -65.141130 8.48 68381 146.240 8.58E-03 -2.89E-03 -2.01E-01 -2.93E-02 2.03E-01
141 singlet -65.140680 8.49 68480 146.029 9.19E-04 5.14E-02 -3.76E-02 -1.89E-02 6.64E-02
142 singlet -65.140246 8.50 68575 145.827 1.52E-03 5.06E-02 3.28E-02 -6.07E-02 8.56E-02
143 singlet -65.140045 8.51 68620 145.733 1.64E-02 -2.18E-01 -6.48E-02 1.63E-01 2.80E-01
144 singlet -65.139269 8.53 68790 145.372 1.64E-02 -2.48E-01 1.12E-01 6.39E-02 2.80E-01
145 singlet -65.138893 8.54 68872 145.198 1.28E-02 1.88E-01 9.62E-02 -1.27E-01 2.47E-01
146 singlet -65.138642 8.55 68927 145.082 3.23E-02 8.00E-02 1.12E-01 3.68E-01 3.93E-01
147 singlet -65.138312 8.55 69000 144.929 4.33E-03 1.38E-01 7.83E-03 -3.81E-02 1.43E-01
148 singlet -65.138096 8.56 69047 144.830 2.87E-02 -3.58E-01 -5.48E-02 7.20E-02 3.70E-01
149 singlet -65.137739 8.57 69126 144.666 1.34E-03 2.52E-02 -6.92E-02 3.10E-02 8.00E-02
150 singlet -65.136705 8.60 69353 144.192 9.39E-03 -1.95E-01 -5.94E-02 5.32E-02 2.11E-01
151 singlet -65.136371 8.61 69426 144.040 2.08E-03 6.78E-02 -5.28E-02 4.98E-02 9.93E-02
152 singlet -65.135619 8.63 69591 143.699 6.46E-03 -1.35E-01 -1.09E-01 -1.30E-02 1.74E-01
153 singlet -65.135413 8.63 69636 143.605 5.80E-04 -1.50E-02 -1.25E-02 4.85E-02 5.24E-02
154 singlet -65.135020 8.64 69722 143.428 1.41E-02 -2.58E-01 4.60E-04 -7.55E-03 2.58E-01
155 singlet -65.134145 8.67 69914 143.034 6.63E-03 1.19E-01 -1.23E-01 3.97E-02 1.76E-01
156 singlet -65.134034 8.67 69939 142.984 1.23E-02 8.59E-02 -4.49E-02 -2.20E-01 2.41E-01
157 singlet -65.132597 8.71 70254 142.342 1.29E-02 2.36E-01 -4.71E-02 -5.39E-02 2.46E-01
158 singlet -65.132282 8.72 70323 142.202 4.10E-02 4.04E-01 -1.00E-01 1.35E-01 4.38E-01
159 singlet -65.132075 8.72 70369 142.110 7.96E-03 3.49E-02 -8.93E-02 -1.67E-01 1.93E-01
160 singlet -65.131694 8.73 70452 141.941 2.35E-02 -2.53E-01 2.12E-01 2.84E-02 3.31E-01
161 singlet -65.131108 8.75 70581 141.683 7.87E-02 5.13E-01 -2.70E-01 -1.74E-01 6.05E-01
162 singlet -65.130674 8.76 70676 141.492 1.63E-02 1.88E-01 -5.92E-02 1.92E-01 2.75E-01
163 singlet -65.130085 8.78 70805 141.234 1.89E-02 -1.90E-01 1.94E-01 1.17E-01 2.96E-01
164 singlet -65.129970 8.78 70831 141.183 4.97E-03 1.05E-01 -5.64E-02 -9.36E-02 1.52E-01
165 singlet -65.129612 8.79 70909 141.027 1.28E-02 -1.57E-01 1.68E-01 -7.95E-02 2.43E-01
166 singlet -65.129194 8.80 71001 140.845 1.79E-02 7.46E-02 -1.61E-01 -2.27E-01 2.88E-01
167 singlet -65.129024 8.81 71038 140.771 5.23E-03 4.53E-02 3.34E-02 1.45E-01 1.55E-01
168 singlet -65.128074 8.83 71247 140.359 3.71E-03 -3.35E-02 -7.44E-02 -1.02E-01 1.30E-01
169 singlet -65.127682 8.84 71333 140.190 5.47E-03 -4.88E-02 -7.94E-02 1.28E-01 1.58E-01
170 singlet -65.127156 8.86 71448 139.963 9.77E-03 3.05E-02 -2.08E-01 2.70E-02 2.12E-01
171 singlet -65.126664 8.87 71556 139.751 1.24E-02 9.85E-02 -1.71E-01 -1.34E-01 2.38E-01
172 singlet -65.126519 8.88 71588 139.690 1.23E-03 4.67E-02 -4.66E-02 3.64E-02 7.54E-02
173 singlet -65.126486 8.88 71595 139.676 3.00E-03 -9.36E-02 7.02E-02 -1.14E-02 1.17E-01
174 singlet -65.126218 8.88 71654 139.561 9.49E-03 -2.25E-02 1.18E-02 2.07E-01 2.08E-01
175 singlet -65.125816 8.89 71742 139.389 2.27E-03 1.86E-02 -9.07E-02 -4.28E-02 1.02E-01
176 singlet -65.125157 8.91 71887 139.109 7.43E-03 -3.10E-03 2.90E-02 1.82E-01 1.84E-01
177 singlet -65.124966 8.92 71929 139.028 2.50E-02 1.00E-01 1.89E-01 -2.62E-01 3.38E-01
178 singlet -65.123987 8.94 72144 138.613 1.55E-02 -2.21E-01 1.12E-01 9.66E-02 2.66E-01
179 singlet -65.123902 8.95 72162 138.578 1.14E-02 -1.66E-01 1.53E-01 2.70E-02 2.28E-01
180 singlet -65.123193 8.97 72318 138.280 4.71E-02 -2.32E-01 2.74E-01 2.91E-01 4.63E-01
181 singlet -65.123020 8.97 72356 138.207 1.78E-03 -5.45E-02 -3.73E-03 7.16E-02 9.01E-02
182 singlet -65.122751 8.98 72415 138.094 2.39E-02 -2.49E-01 2.13E-01 2.73E-02 3.29E-01
183 singlet -65.122498 8.99 72471 137.989 5.09E-03 -1.23E-01 4.76E-03 -8.82E-02 1.52E-01
184 singlet -65.122224 8.99 72531 137.874 8.94E-03 6.35E-02 1.58E-01 -1.07E-01 2.01E-01
185 singlet -65.121921 9.00 72597 137.748 6.60E-04 -2.47E-02 4.56E-02 -1.73E-02 5.47E-02
186 singlet -65.121211 9.02 72753 137.453 1.74E-02 2.22E-01 -3.77E-03 -1.71E-01 2.80E-01
187 singlet -65.120729 9.03 72859 137.253 4.23E-03 4.26E-02 2.60E-02 1.29E-01 1.38E-01
188 singlet -65.120560 9.04 72896 137.183 2.40E-02 -5.40E-02 -1.48E-02 -3.24E-01 3.29E-01
189 singlet -65.119421 9.07 73146 136.714 6.29E-03 -1.37E-01 -9.51E-02 1.73E-02 1.68E-01
190 singlet -65.119181 9.08 73199 136.616 1.40E-02 1.50E-01 2.76E-02 1.99E-01 2.51E-01
191 singlet -65.119112 9.08 73214 136.588 8.42E-04 -3.99E-02 4.49E-02 -1.29E-02 6.15E-02
192 singlet -65.118517 9.09 73344 136.345 1.62E-02 1.99E-01 -1.57E-01 -9.18E-02 2.69E-01
193 singlet -65.118251 9.10 73403 136.236 1.24E-02 -1.60E-01 9.88E-03 1.72E-01 2.36E-01
194 singlet -65.118155 9.10 73424 136.197 7.10E-03 5.62E-02 -3.03E-02 1.66E-01 1.78E-01
195 singlet -65.118033 9.11 73450 136.148 4.97E-03 1.22E-01 -3.25E-02 -7.97E-02 1.49E-01
196 singlet -65.117872 9.11 73486 136.082 1.18E-02 1.35E-02 2.29E-01 -2.37E-02 2.30E-01
197 singlet -65.117586 9.12 73549 135.966 1.76E-02 -1.64E-01 8.55E-02 2.10E-01 2.80E-01
198 singlet -65.117509 9.12 73565 135.935 5.05E-03 -1.16E-01 1.07E-02 9.49E-02 1.50E-01
199 singlet -65.117288 9.13 73614 135.845 1.49E-02 9.41E-02 3.19E-02 -2.38E-01 2.58E-01
200 singlet -65.116476 9.15 73792 135.517 1.02E-02 1.59E-01 2.56E-02 -1.39E-01 2.13E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.32Osc. strength : 1.57E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -13.0956 93a -8.7617 94.93
91a -13.0956 94a -8.5515 1.4
91a -13.0956 95a -8.0609 2.17
91a -13.0956 96a -7.7858 1.02

2 singlet∆E (eV): 3.39Osc. strength : 1.42E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -12.9689 93a -8.7617 14.19
92a -12.9689 94a -8.5515 79.8
92a -12.9689 96a -7.7858 4.79

3 singlet∆E (eV): 3.45Osc. strength : 3.20E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -13.0956 93a -8.7617 2.35
91a -13.0956 94a -8.5515 4.23
91a -13.0956 95a -8.0609 73.89
91a -13.0956 96a -7.7858 17.47

4 singlet∆E (eV): 3.45Osc. strength : 5.52E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -12.9689 93a -8.7617 1.43
92a -12.9689 94a -8.5515 8.99
92a -12.9689 95a -8.0609 32.33
92a -12.9689 96a -7.7858 55.61

5 singlet∆E (eV): 3.57Osc. strength : 2.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -13.4578 93a -8.7617 36.03
89a -13.4578 94a -8.5515 1.98
90a -13.1802 93a -8.7617 59.52

6 singlet∆E (eV): 3.64Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -13.4578 93a -8.7617 7.6
89a -13.4578 94a -8.5515 8.03
90a -13.1802 93a -8.7617 2.52
90a -13.1802 94a -8.5515 78.84

7 singlet∆E (eV): 3.72Osc. strength : 3.48E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -12.9689 93a -8.7617 84.13
92a -12.9689 94a -8.5515 10.82
92a -12.9689 95a -8.0609 1.79
92a -12.9689 96a -7.7858 3.01

8 singlet∆E (eV): 3.88Osc. strength : 4.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -13.4578 93a -8.7617 52.74
89a -13.4578 94a -8.5515 2.16
90a -13.1802 93a -8.7617 35.68
90a -13.1802 94a -8.5515 8.01

9 singlet∆E (eV): 4.04Osc. strength : 9.85E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -13.0956 93a -8.7617 2.27
91a -13.0956 94a -8.5515 93.73
91a -13.0956 95a -8.0609 2.98

10 singlet∆E (eV): 4.19Osc. strength : 8.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -13.4578 93a -8.7617 1.45
89a -13.4578 94a -8.5515 86.25
90a -13.1802 94a -8.5515 10.42

11 singlet∆E (eV): 4.53Osc. strength : 1.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -12.9689 95a -8.0609 64.31
92a -12.9689 96a -7.7858 34.97

12 singlet∆E (eV): 4.63Osc. strength : 2.14E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -13.4578 95a -8.0609 4.05
89a -13.4578 96a -7.7858 2.13
90a -13.1802 95a -8.0609 86.21
90a -13.1802 96a -7.7858 4.84

13 singlet∆E (eV): 4.79Osc. strength : 1.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -13.0956 95a -8.0609 19.38
91a -13.0956 96a -7.7858 80.09

14 singlet∆E (eV): 4.89Osc. strength : 2.07E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -13.4578 95a -8.0609 38.83
89a -13.4578 96a -7.7858 11.37
90a -13.1802 95a -8.0609 4.95
90a -13.1802 96a -7.7858 42.52

15 singlet∆E (eV): 5.27Osc. strength : 6.01E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -13.4578 96a -7.7858 78.22
90a -13.1802 95a -8.0609 3.44
90a -13.1802 96a -7.7858 6.36
92a -12.9689 97a -6.7230 1.79

16 singlet∆E (eV): 5.38Osc. strength : 4.12E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -14.9772 93a -8.7617 7.66
88a -14.9772 94a -8.5515 1.12
89a -13.4578 95a -8.0609 41.77
89a -13.4578 96a -7.7858 2.12
90a -13.1802 96a -7.7858 30.27
91a -13.0956 98a -6.2914 1.31
92a -12.9689 97a -6.7230 3.9

17 singlet∆E (eV): 5.41Osc. strength : 3.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -15.2533 93a -8.7617 1.08
88a -14.9772 93a -8.7617 87.62
89a -13.4578 95a -8.0609 2.82
90a -13.1802 96a -7.7858 3.29
92a -12.9689 97a -6.7230 1.49

18 singlet∆E (eV): 5.57Osc. strength : 6.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -13.4578 95a -8.0609 1.72
90a -13.1802 96a -7.7858 3.38
90a -13.1802 97a -6.7230 2.42
92a -12.9689 97a -6.7230 84.83
92a -12.9689 99a -5.7399 2.96

19 singlet∆E (eV): 5.63Osc. strength : 5.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -13.1802 97a -6.7230 90.39
91a -13.0956 97a -6.7230 1.46
92a -12.9689 97a -6.7230 1.71

20 singlet∆E (eV): 5.71Osc. strength : 1.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -15.3169 93a -8.7617 81.4
87a -15.2533 93a -8.7617 9.68
88a -14.9772 94a -8.5515 2.96
91a -13.0956 97a -6.7230 2.31

21 singlet∆E (eV): 5.73Osc. strength : 5.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -15.3169 93a -8.7617 7.89
87a -15.2533 93a -8.7617 5.14
88a -14.9772 94a -8.5515 1.06
91a -13.0956 97a -6.7230 65.15
91a -13.0956 98a -6.2914 16.19
91a -13.0956 100a -5.7187 1.87

22 singlet∆E (eV): 5.76Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -15.3169 93a -8.7617 7.54
87a -15.2533 93a -8.7617 27.73
87a -15.2533 94a -8.5515 7.42
88a -14.9772 94a -8.5515 40.7
91a -13.0956 97a -6.7230 8.35
91a -13.0956 98a -6.2914 1.03

23 singlet∆E (eV): 5.86Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -15.2533 93a -8.7617 1.15
87a -15.2533 94a -8.5515 75.53
88a -14.9772 94a -8.5515 17.57

24 singlet∆E (eV): 5.90Osc. strength : 3.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -15.4796 93a -8.7617 71.6
87a -15.2533 93a -8.7617 11.07
87a -15.2533 94a -8.5515 7.32
88a -14.9772 94a -8.5515 5.49

25 singlet∆E (eV): 5.93Osc. strength : 6.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -15.4796 93a -8.7617 1.77
89a -13.4578 97a -6.7230 71.88
89a -13.4578 98a -6.2914 6.84
90a -13.1802 98a -6.2914 13.89
90a -13.1802 100a -5.7187 1.44

26 singlet∆E (eV): 5.94Osc. strength : 1.41E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -16.4662 95a -8.0609 1.67
84a -15.7456 93a -8.7617 7.27
84a -15.7456 94a -8.5515 1.45
85a -15.4796 93a -8.7617 22.7
86a -15.3169 93a -8.7617 1.12
87a -15.2533 93a -8.7617 28.38
87a -15.2533 94a -8.5515 6.55
88a -14.9772 94a -8.5515 17.63
89a -13.4578 97a -6.7230 1.95
91a -13.0956 97a -6.7230 2.23

27 singlet∆E (eV): 6.05Osc. strength : 4.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -15.7456 93a -8.7617 2.39
87a -15.2533 93a -8.7617 1.04
89a -13.4578 95a -8.0609 1.09
91a -13.0956 97a -6.7230 16.92
91a -13.0956 98a -6.2914 66
91a -13.0956 101a -5.6368 4.45
91a -13.0956 102a -5.2960 1.88

28 singlet∆E (eV): 6.07Osc. strength : 6.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -15.3169 94a -8.5515 97.06

29 singlet∆E (eV): 6.15Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -15.7456 93a -8.7617 1.24
88a -14.9772 95a -8.0609 6.37
88a -14.9772 96a -7.7858 1.02
90a -13.1802 98a -6.2914 2.51
92a -12.9689 97a -6.7230 1.98
92a -12.9689 98a -6.2914 71.61
92a -12.9689 99a -5.7399 3.82
92a -12.9689 100a -5.7187 2.02
92a -12.9689 101a -5.6368 4.42

30 singlet∆E (eV): 6.17Osc. strength : 2.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -15.7456 93a -8.7617 50.72
87a -15.2533 93a -8.7617 1.25
89a -13.4578 97a -6.7230 7.6
89a -13.4578 98a -6.2914 4.73
89a -13.4578 101a -5.6368 1.01
90a -13.1802 98a -6.2914 22.24
92a -12.9689 98a -6.2914 4.25

31 singlet∆E (eV): 6.18Osc. strength : 4.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -15.7456 93a -8.7617 32.07
87a -15.2533 93a -8.7617 1.73
89a -13.4578 97a -6.7230 11.39
89a -13.4578 98a -6.2914 8.66
89a -13.4578 101a -5.6368 1.53
90a -13.1802 98a -6.2914 34.38
91a -13.0956 98a -6.2914 1.19

32 singlet∆E (eV): 6.23Osc. strength : 2.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -15.7456 93a -8.7617 1.44
85a -15.4796 94a -8.5515 5.39
88a -14.9772 95a -8.0609 78.53
92a -12.9689 98a -6.2914 2.99
92a -12.9689 99a -5.7399 4.96

33 singlet∆E (eV): 6.23Osc. strength : 4.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -15.4796 94a -8.5515 91.32
88a -14.9772 95a -8.0609 4.2

34 singlet∆E (eV): 6.30Osc. strength : 4.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -15.7456 94a -8.5515 1.06
88a -14.9772 95a -8.0609 3.32
92a -12.9689 97a -6.7230 1.95
92a -12.9689 98a -6.2914 12.66
92a -12.9689 99a -5.7399 64.76
92a -12.9689 100a -5.7187 7.89
92a -12.9689 104a -5.0240 1.76
92a -12.9689 106a -4.7840 1.53

35 singlet∆E (eV): 6.37Osc. strength : 5.84E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -13.4578 98a -6.2914 54.28
89a -13.4578 100a -5.7187 1.24
89a -13.4578 102a -5.2960 1.18
90a -13.1802 98a -6.2914 16.91
90a -13.1802 99a -5.7399 7.79
90a -13.1802 101a -5.6368 13.09

36 singlet∆E (eV): 6.43Osc. strength : 4.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -15.2533 95a -8.0609 72.08
88a -14.9772 96a -7.7858 13.8
91a -13.0956 100a -5.7187 1.48

37 singlet∆E (eV): 6.44Osc. strength : 5.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -16.2106 96a -7.7858 1.66
84a -15.7456 94a -8.5515 81.81
87a -15.2533 95a -8.0609 1.4
88a -14.9772 96a -7.7858 2.75
90a -13.1802 99a -5.7399 3.9

38 singlet∆E (eV): 6.47Osc. strength : 9.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -15.7456 94a -8.5515 1.83
87a -15.2533 95a -8.0609 1.27
88a -14.9772 96a -7.7858 2.29
89a -13.4578 97a -6.7230 1.2
89a -13.4578 98a -6.2914 6.59
89a -13.4578 99a -5.7399 6.89
90a -13.1802 98a -6.2914 2.93
90a -13.1802 99a -5.7399 58.58
90a -13.1802 100a -5.7187 8.96

39 singlet∆E (eV): 6.49Osc. strength : 3.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -15.7456 94a -8.5515 5.96
86a -15.3169 95a -8.0609 2.76
87a -15.2533 95a -8.0609 10.77
88a -14.9772 96a -7.7858 67.48
90a -13.1802 99a -5.7399 1.87
92a -12.9689 98a -6.2914 1.3

40 singlet∆E (eV): 6.59Osc. strength : 3.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -15.3169 95a -8.0609 19.26
91a -13.0956 100a -5.7187 1.15
92a -12.9689 98a -6.2914 1.42
92a -12.9689 99a -5.7399 11.44
92a -12.9689 100a -5.7187 48.63
92a -12.9689 101a -5.6368 9.19
92a -12.9689 103a -5.1954 2.01

41 singlet∆E (eV): 6.59Osc. strength : 6.39E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -15.3169 95a -8.0609 61.66
88a -14.9772 96a -7.7858 1.66
91a -13.0956 100a -5.7187 5.39
91a -13.0956 101a -5.6368 2.75
91a -13.0956 102a -5.2960 1.26
92a -12.9689 99a -5.7399 3.18
92a -12.9689 100a -5.7187 13.95
92a -12.9689 101a -5.6368 2.4

42 singlet∆E (eV): 6.62Osc. strength : 3.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -15.3169 95a -8.0609 11.24
87a -15.2533 95a -8.0609 2.55
91a -13.0956 98a -6.2914 8.46
91a -13.0956 99a -5.7399 2.8
91a -13.0956 100a -5.7187 20.62
91a -13.0956 101a -5.6368 37.48
91a -13.0956 102a -5.2960 9.41
91a -13.0956 105a -4.8497 1.37

43 singlet∆E (eV): 6.66Osc. strength : 2.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -16.2106 93a -8.7617 41.52
90a -13.1802 99a -5.7399 3.16
90a -13.1802 100a -5.7187 21.34
90a -13.1802 101a -5.6368 1.81
92a -12.9689 100a -5.7187 5.58
92a -12.9689 101a -5.6368 15.94
92a -12.9689 102a -5.2960 3.06

44 singlet∆E (eV): 6.66Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -16.2106 93a -8.7617 24.4
90a -13.1802 100a -5.7187 2.11
92a -12.9689 98a -6.2914 1.2
92a -12.9689 100a -5.7187 8.98
92a -12.9689 101a -5.6368 47.44
92a -12.9689 102a -5.2960 8.56

45 singlet∆E (eV): 6.68Osc. strength : 1.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -16.2106 93a -8.7617 17.44
83a -16.2106 94a -8.5515 1.32
90a -13.1802 99a -5.7399 4.12
90a -13.1802 100a -5.7187 20.46
90a -13.1802 101a -5.6368 6.36
91a -13.0956 99a -5.7399 6.89
91a -13.0956 100a -5.7187 11.09
91a -13.0956 101a -5.6368 17.95
91a -13.0956 103a -5.1954 2.4
92a -12.9689 101a -5.6368 1.19

46 singlet∆E (eV): 6.70Osc. strength : 7.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -16.2106 93a -8.7617 10.18
90a -13.1802 99a -5.7399 3.84
90a -13.1802 100a -5.7187 15.15
90a -13.1802 101a -5.6368 6.85
91a -13.0956 99a -5.7399 10.91
91a -13.0956 100a -5.7187 16.79
91a -13.0956 101a -5.6368 22.25
91a -13.0956 103a -5.1954 4.82

47 singlet∆E (eV): 6.71Osc. strength : 9.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -16.2106 94a -8.5515 1.96
87a -15.2533 96a -7.7858 2.33
89a -13.4578 98a -6.2914 11.24
89a -13.4578 100a -5.7187 1.82
89a -13.4578 101a -5.6368 5.68
89a -13.4578 102a -5.2960 3.97
90a -13.1802 98a -6.2914 1.12
90a -13.1802 100a -5.7187 11.1
90a -13.1802 101a -5.6368 52.04

48 singlet∆E (eV): 6.76Osc. strength : 2.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -16.4662 93a -8.7617 1.96
85a -15.4796 95a -8.0609 11.36
87a -15.2533 96a -7.7858 76.29
90a -13.1802 101a -5.6368 1.34

49 singlet∆E (eV): 6.76Osc. strength : 3.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -15.4796 95a -8.0609 85.13
87a -15.2533 96a -7.7858 11.34

50 singlet∆E (eV): 6.83Osc. strength : 4.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -16.6894 93a -8.7617 2.28
81a -16.4662 93a -8.7617 2.23
82a -16.3713 93a -8.7617 57.9
83a -16.2106 94a -8.5515 3.49
87a -15.2533 96a -7.7858 1.06
89a -13.4578 98a -6.2914 1.24
89a -13.4578 100a -5.7187 9.06
89a -13.4578 101a -5.6368 4.63
89a -13.4578 102a -5.2960 1.63
89a -13.4578 103a -5.1954 1.16

51 singlet∆E (eV): 6.86Osc. strength : 7.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -16.6894 93a -8.7617 1.45
82a -16.3713 93a -8.7617 27.04
83a -16.2106 94a -8.5515 9.59
89a -13.4578 99a -5.7399 1.62
89a -13.4578 100a -5.7187 10.23
89a -13.4578 101a -5.6368 15.8
89a -13.4578 102a -5.2960 1.11
90a -13.1802 100a -5.7187 1.77
90a -13.1802 101a -5.6368 1.71
90a -13.1802 102a -5.2960 15.38

52 singlet∆E (eV): 6.86Osc. strength : 1.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -16.3713 93a -8.7617 1.97
89a -13.4578 101a -5.6368 1.96
91a -13.0956 99a -5.7399 63.56
91a -13.0956 100a -5.7187 13.6
91a -13.0956 103a -5.1954 11.48

53 singlet∆E (eV): 6.90Osc. strength : 4.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -16.4662 93a -8.7617 8.23
82a -16.3713 93a -8.7617 2.87
83a -16.2106 94a -8.5515 9.12
84a -15.7456 95a -8.0609 1.02
89a -13.4578 99a -5.7399 3.98
89a -13.4578 100a -5.7187 12.56
89a -13.4578 101a -5.6368 33.19
89a -13.4578 103a -5.1954 2.17
90a -13.1802 100a -5.7187 1.98
90a -13.1802 101a -5.6368 1.28

54 singlet∆E (eV): 6.93Osc. strength : 3.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -15.7456 95a -8.0609 1.97
86a -15.3169 96a -7.7858 92.89

55 singlet∆E (eV): 6.95Osc. strength : 7.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -16.4662 93a -8.7617 51.92
81a -16.4662 95a -8.0609 1.73
82a -16.3713 93a -8.7617 1.92
83a -16.2106 94a -8.5515 2.19
84a -15.7456 95a -8.0609 1.03
86a -15.3169 96a -7.7858 1.25
89a -13.4578 99a -5.7399 10.97
89a -13.4578 100a -5.7187 6.31
89a -13.4578 101a -5.6368 2.99
89a -13.4578 103a -5.1954 1.85

56 singlet∆E (eV): 6.97Osc. strength : 3.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -16.4662 93a -8.7617 1.48
83a -16.2106 94a -8.5515 1.27
84a -15.7456 95a -8.0609 75.64
86a -15.3169 96a -7.7858 2.32
89a -13.4578 99a -5.7399 1.23
91a -13.0956 100a -5.7187 1.72
91a -13.0956 102a -5.2960 2.5
91a -13.0956 103a -5.1954 4.04

57 singlet∆E (eV): 6.98Osc. strength : 4.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -16.6894 94a -8.5515 1.03
82a -16.3713 94a -8.5515 2.73
83a -16.2106 94a -8.5515 45.11
84a -15.7456 95a -8.0609 8.95
89a -13.4578 99a -5.7399 8.82
89a -13.4578 100a -5.7187 9.09
89a -13.4578 101a -5.6368 1.03
90a -13.1802 100a -5.7187 4.69
90a -13.1802 102a -5.2960 1.76
90a -13.1802 105a -4.8497 1.07

58 singlet∆E (eV): 6.99Osc. strength : 3.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -16.4662 93a -8.7617 2.71
82a -16.3713 94a -8.5515 1.25
83a -16.2106 94a -8.5515 6.76
84a -15.7456 95a -8.0609 4.17
90a -13.1802 100a -5.7187 1.13
91a -13.0956 100a -5.7187 16.08
91a -13.0956 102a -5.2960 20.96
91a -13.0956 103a -5.1954 31.99
91a -13.0956 104a -5.0240 4.14
91a -13.0956 107a -4.7026 1.89

59 singlet∆E (eV): 7.06Osc. strength : 9.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -16.6894 93a -8.7617 1.39
81a -16.4662 93a -8.7617 2.96
82a -16.3713 94a -8.5515 3.33
83a -16.2106 94a -8.5515 1.65
89a -13.4578 99a -5.7399 45.53
89a -13.4578 100a -5.7187 17.54
89a -13.4578 102a -5.2960 1.74
89a -13.4578 103a -5.1954 1.12
90a -13.1802 99a -5.7399 7.69
90a -13.1802 100a -5.7187 1.44

60 singlet∆E (eV): 7.08Osc. strength : 4.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -15.4796 96a -7.7858 5.38
92a -12.9689 100a -5.7187 3.58
92a -12.9689 101a -5.6368 8.14
92a -12.9689 102a -5.2960 50.85
92a -12.9689 104a -5.0240 12.98
92a -12.9689 105a -4.8497 5.3
92a -12.9689 106a -4.7840 8.64

61 singlet∆E (eV): 7.09Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -16.3713 94a -8.5515 2.68
85a -15.4796 96a -7.7858 83.62
92a -12.9689 102a -5.2960 4.49

62 singlet∆E (eV): 7.10Osc. strength : 3.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -17.2082 93a -8.7617 2.28
80a -16.6894 93a -8.7617 41.79
81a -16.4662 94a -8.5515 14.17
82a -16.3713 93a -8.7617 2.75
82a -16.3713 94a -8.5515 22.7
89a -13.4578 99a -5.7399 1.35
89a -13.4578 100a -5.7187 4.6

63 singlet∆E (eV): 7.11Osc. strength : 3.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -17.2082 93a -8.7617 1.66
80a -16.6894 93a -8.7617 38.02
81a -16.4662 94a -8.5515 15
82a -16.3713 93a -8.7617 1.26
82a -16.3713 94a -8.5515 21.67
83a -16.2106 95a -8.0609 1.25
85a -15.4796 96a -7.7858 3.86
89a -13.4578 103a -5.1954 2.88
90a -13.1802 102a -5.2960 1.05

64 singlet∆E (eV): 7.15Osc. strength : 8.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -16.6894 94a -8.5515 1.75
81a -16.4662 94a -8.5515 14.03
82a -16.3713 94a -8.5515 4.46
92a -12.9689 99a -5.7399 1.51
92a -12.9689 101a -5.6368 3.52
92a -12.9689 102a -5.2960 19.62
92a -12.9689 103a -5.1954 2.16
92a -12.9689 104a -5.0240 30.54
92a -12.9689 105a -4.8497 7.12
92a -12.9689 106a -4.7840 4.38

65 singlet∆E (eV): 7.15Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -16.6894 94a -8.5515 5.17
81a -16.4662 94a -8.5515 44.29
82a -16.3713 94a -8.5515 15.09
83a -16.2106 95a -8.0609 1.21
85a -15.4796 96a -7.7858 1.73
88a -14.9772 97a -6.7230 1.45
89a -13.4578 100a -5.7187 2.2
92a -12.9689 101a -5.6368 1.02
92a -12.9689 102a -5.2960 4.56
92a -12.9689 103a -5.1954 1.1

66 singlet∆E (eV): 7.19Osc. strength : 5.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -13.1802 103a -5.1954 1.25
91a -13.0956 102a -5.2960 2.44
91a -13.0956 104a -5.0240 3.42
91a -13.0956 105a -4.8497 1.51
92a -12.9689 100a -5.7187 2.98
92a -12.9689 102a -5.2960 1.5
92a -12.9689 103a -5.1954 55.22
92a -12.9689 104a -5.0240 5.08
92a -12.9689 105a -4.8497 4.61
92a -12.9689 106a -4.7840 2.53

67 singlet∆E (eV): 7.20Osc. strength : 2.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -13.4578 100a -5.7187 2.63
89a -13.4578 101a -5.6368 1.4
90a -13.1802 102a -5.2960 3.72
90a -13.1802 103a -5.1954 1.32
90a -13.1802 104a -5.0240 1.47
91a -13.0956 99a -5.7399 4.22
91a -13.0956 101a -5.6368 3.49
91a -13.0956 102a -5.2960 18.01
91a -13.0956 103a -5.1954 4.17
91a -13.0956 104a -5.0240 24

68 singlet∆E (eV): 7.21Osc. strength : 8.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -16.4662 93a -8.7617 1.61
88a -14.9772 97a -6.7230 6.91
89a -13.4578 99a -5.7399 1.6
89a -13.4578 100a -5.7187 7.75
89a -13.4578 101a -5.6368 6.72
89a -13.4578 103a -5.1954 3.28
89a -13.4578 105a -4.8497 1.85
89a -13.4578 106a -4.7840 1.88
90a -13.1802 102a -5.2960 25.86
90a -13.1802 103a -5.1954 4.61

69 singlet∆E (eV): 7.22Osc. strength : 1.26E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -16.4662 94a -8.5515 1.79
81a -16.4662 95a -8.0609 1.08
82a -16.3713 94a -8.5515 3.14
83a -16.2106 95a -8.0609 1.67
84a -15.7456 97a -6.7230 1.08
88a -14.9772 97a -6.7230 64.71
88a -14.9772 98a -6.2914 1.28
89a -13.4578 100a -5.7187 1.43
89a -13.4578 101a -5.6368 1.2
89a -13.4578 104a -5.0240 1.62

70 singlet∆E (eV): 7.24Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -13.4578 101a -5.6368 1.86
89a -13.4578 102a -5.2960 1.36
90a -13.1802 102a -5.2960 2.92
90a -13.1802 103a -5.1954 5.03
91a -13.0956 100a -5.7187 1.14
91a -13.0956 101a -5.6368 3.21
91a -13.0956 102a -5.2960 22.84
91a -13.0956 103a -5.1954 23.39
91a -13.0956 104a -5.0240 19.88
91a -13.0956 105a -4.8497 5.78

71 singlet∆E (eV): 7.25Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -16.4662 93a -8.7617 1.99
84a -15.7456 96a -7.7858 3.29
89a -13.4578 100a -5.7187 2.41
89a -13.4578 101a -5.6368 3.82
89a -13.4578 102a -5.2960 6.66
89a -13.4578 103a -5.1954 3.16
89a -13.4578 104a -5.0240 3.3
90a -13.1802 101a -5.6368 1.8
90a -13.1802 102a -5.2960 11.22
90a -13.1802 103a -5.1954 26.55

72 singlet∆E (eV): 7.29Osc. strength : 2.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -16.4662 95a -8.0609 2.41
82a -16.3713 94a -8.5515 1.19
83a -16.2106 95a -8.0609 10.06
83a -16.2106 96a -7.7858 1.27
84a -15.7456 96a -7.7858 57.4
88a -14.9772 97a -6.7230 1.18
89a -13.4578 102a -5.2960 1.64
90a -13.1802 102a -5.2960 4.72
90a -13.1802 104a -5.0240 4.06

73 singlet∆E (eV): 7.30Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -16.3713 94a -8.5515 1.04
84a -15.7456 96a -7.7858 7.59
88a -14.9772 97a -6.7230 8.02
89a -13.4578 99a -5.7399 4.68
89a -13.4578 101a -5.6368 3.91
89a -13.4578 102a -5.2960 1.42
89a -13.4578 104a -5.0240 4
90a -13.1802 101a -5.6368 2.23
90a -13.1802 102a -5.2960 6.57
90a -13.1802 104a -5.0240 38.68

74 singlet∆E (eV): 7.35Osc. strength : 8.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -16.6894 94a -8.5515 6.12
81a -16.4662 93a -8.7617 2.48
81a -16.4662 95a -8.0609 11.15
81a -16.4662 96a -7.7858 1.7
82a -16.3713 94a -8.5515 4.95
82a -16.3713 96a -7.7858 2.17
83a -16.2106 95a -8.0609 30.85
83a -16.2106 96a -7.7858 4.3
84a -15.7456 96a -7.7858 20.19
88a -14.9772 97a -6.7230 3.95

75 singlet∆E (eV): 7.37Osc. strength : 8.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -17.2082 94a -8.5515 3.32
80a -16.6894 94a -8.5515 69.97
81a -16.4662 94a -8.5515 3.53
82a -16.3713 94a -8.5515 4.44
83a -16.2106 94a -8.5515 1.02
83a -16.2106 95a -8.0609 2.7
84a -15.7456 96a -7.7858 5.63
89a -13.4578 102a -5.2960 1.05
90a -13.1802 103a -5.1954 1.03

76 singlet∆E (eV): 7.40Osc. strength : 2.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -16.6894 94a -8.5515 3.3
83a -16.2106 94a -8.5515 1.16
89a -13.4578 99a -5.7399 4.48
89a -13.4578 101a -5.6368 4.7
89a -13.4578 102a -5.2960 39.4
89a -13.4578 105a -4.8497 1.29
89a -13.4578 107a -4.7026 1.33
90a -13.1802 103a -5.1954 23.53
90a -13.1802 105a -4.8497 5.88
90a -13.1802 106a -4.7840 4.3

77 singlet∆E (eV): 7.43Osc. strength : 8.04E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -12.9689 102a -5.2960 1.47
92a -12.9689 103a -5.1954 21.51
92a -12.9689 104a -5.0240 11.7
92a -12.9689 105a -4.8497 35.21
92a -12.9689 107a -4.7026 19.43
92a -12.9689 108a -4.5986 4.94
92a -12.9689 110a -4.2492 1.56

78 singlet∆E (eV): 7.47Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -17.5870 93a -8.7617 3.59
79a -17.2082 93a -8.7617 65.25
80a -16.6894 93a -8.7617 4.62
81a -16.4662 95a -8.0609 2.71
91a -13.0956 105a -4.8497 5.84
91a -13.0956 107a -4.7026 2.95
92a -12.9689 106a -4.7840 1.07

79 singlet∆E (eV): 7.48Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -17.2082 93a -8.7617 16.4
81a -16.4662 95a -8.0609 1.48
83a -16.2106 95a -8.0609 1.26
89a -13.4578 102a -5.2960 1.24
89a -13.4578 103a -5.1954 8.68
90a -13.1802 103a -5.1954 2.04
91a -13.0956 102a -5.2960 1.91
91a -13.0956 104a -5.0240 6.76
91a -13.0956 105a -4.8497 23.09
91a -13.0956 106a -4.7840 5.44

80 singlet∆E (eV): 7.49Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -13.4578 102a -5.2960 1.51
91a -13.0956 104a -5.0240 2.54
91a -13.0956 105a -4.8497 7.89
91a -13.0956 106a -4.7840 1.95
91a -13.0956 107a -4.7026 3.73
92a -12.9689 102a -5.2960 1.18
92a -12.9689 103a -5.1954 2.47
92a -12.9689 104a -5.0240 16.11
92a -12.9689 106a -4.7840 50.73
92a -12.9689 107a -4.7026 1.81

81 singlet∆E (eV): 7.50Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -13.4578 102a -5.2960 10.71
89a -13.4578 103a -5.1954 40.94
89a -13.4578 104a -5.0240 2.6
90a -13.1802 101a -5.6368 1.59
90a -13.1802 102a -5.2960 1.2
90a -13.1802 103a -5.1954 7.97
90a -13.1802 105a -4.8497 5.09
91a -13.0956 105a -4.8497 4.49
91a -13.0956 107a -4.7026 1.89
92a -12.9689 104a -5.0240 1.79

82 singlet∆E (eV): 7.56Osc. strength : 1.27E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -16.4662 93a -8.7617 4.34
81a -16.4662 95a -8.0609 10.96
83a -16.2106 95a -8.0609 8.94
87a -15.2533 97a -6.7230 4.48
89a -13.4578 102a -5.2960 4.73
89a -13.4578 103a -5.1954 1.53
89a -13.4578 104a -5.0240 1.19
89a -13.4578 105a -4.8497 1.86
90a -13.1802 104a -5.0240 12.84
90a -13.1802 106a -4.7840 28.31

83 singlet∆E (eV): 7.57Osc. strength : 1.36E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -18.1471 93a -8.7617 1.69
79a -17.2082 93a -8.7617 2.82
80a -16.6894 95a -8.0609 1.37
81a -16.4662 95a -8.0609 32.13
81a -16.4662 96a -7.7858 1.35
82a -16.3713 95a -8.0609 2.89
83a -16.2106 95a -8.0609 10.91
87a -15.2533 93a -8.7617 1.74
89a -13.4578 103a -5.1954 2.29
90a -13.1802 104a -5.0240 5.54

84 singlet∆E (eV): 7.59Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -16.4662 95a -8.0609 1.23
82a -16.3713 95a -8.0609 1.98
83a -16.2106 96a -7.7858 1.06
87a -15.2533 97a -6.7230 54.3
87a -15.2533 98a -6.2914 5.21
89a -13.4578 103a -5.1954 1.23
89a -13.4578 105a -4.8497 4.07
89a -13.4578 107a -4.7026 1.61
90a -13.1802 105a -4.8497 7.02
90a -13.1802 106a -4.7840 7.15

85 singlet∆E (eV): 7.60Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -16.2106 95a -8.0609 2
83a -16.2106 96a -7.7858 1.64
87a -15.2533 97a -6.7230 1.6
90a -13.1802 105a -4.8497 2.65
92a -12.9689 104a -5.0240 3.42
92a -12.9689 105a -4.8497 6.34
92a -12.9689 106a -4.7840 6.05
92a -12.9689 108a -4.5986 53.96
92a -12.9689 109a -4.5071 9.21
92a -12.9689 110a -4.2492 1.03

86 singlet∆E (eV): 7.60Osc. strength : 8.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -16.4662 93a -8.7617 1.2
82a -16.3713 95a -8.0609 6.41
83a -16.2106 95a -8.0609 3.74
83a -16.2106 96a -7.7858 8.38
87a -15.2533 97a -6.7230 10.02
89a -13.4578 102a -5.2960 3.27
89a -13.4578 103a -5.1954 9.68
89a -13.4578 105a -4.8497 2.3
89a -13.4578 107a -4.7026 3.41
90a -13.1802 103a -5.1954 1.75

87 singlet∆E (eV): 7.62Osc. strength : 6.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -17.3939 94a -8.5515 1.14
80a -16.6894 95a -8.0609 1.26
82a -16.3713 95a -8.0609 18.54
82a -16.3713 96a -7.7858 1.56
83a -16.2106 95a -8.0609 12.89
83a -16.2106 96a -7.7858 21.78
87a -15.2533 97a -6.7230 13.72
89a -13.4578 102a -5.2960 1.26
89a -13.4578 103a -5.1954 1.96
89a -13.4578 105a -4.8497 2.12

88 singlet∆E (eV): 7.69Osc. strength : 2.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -17.3939 94a -8.5515 11.93
82a -16.3713 95a -8.0609 12.93
83a -16.2106 96a -7.7858 3.42
89a -13.4578 102a -5.2960 2.88
89a -13.4578 104a -5.0240 2
89a -13.4578 105a -4.8497 9.64
89a -13.4578 107a -4.7026 2.82
89a -13.4578 108a -4.5986 1.36
90a -13.1802 105a -4.8497 2.6
90a -13.1802 106a -4.7840 4.51

89 singlet∆E (eV): 7.71Osc. strength : 9.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -17.5870 93a -8.7617 1.59
78a -17.3939 93a -8.7617 7.4
78a -17.3939 94a -8.5515 28.05
79a -17.2082 94a -8.5515 2.42
80a -16.6894 95a -8.0609 1.05
81a -16.4662 95a -8.0609 2.49
82a -16.3713 95a -8.0609 32.91
82a -16.3713 96a -7.7858 1.52
83a -16.2106 96a -7.7858 11.32
89a -13.4578 104a -5.0240 1.19

90 singlet∆E (eV): 7.71Osc. strength : 3.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -17.3939 94a -8.5515 2.04
90a -13.1802 108a -4.5986 1.22
91a -13.0956 106a -4.7840 4.14
91a -13.0956 107a -4.7026 1.59
92a -12.9689 105a -4.8497 27.96
92a -12.9689 107a -4.7026 44.84
92a -12.9689 109a -4.5071 6.61
92a -12.9689 115a -3.7768 1.1

91 singlet∆E (eV): 7.72Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -17.3939 94a -8.5515 1.02
82a -16.3713 95a -8.0609 1.26
89a -13.4578 104a -5.0240 6.72
89a -13.4578 106a -4.7840 1.1
91a -13.0956 101a -5.6368 1.3
91a -13.0956 102a -5.2960 1.67
91a -13.0956 104a -5.0240 5.23
91a -13.0956 106a -4.7840 48.36
91a -13.0956 107a -4.7026 13.17
91a -13.0956 109a -4.5071 4.11

92 singlet∆E (eV): 7.72Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -17.5870 93a -8.7617 7.84
78a -17.3939 93a -8.7617 5.65
78a -17.3939 94a -8.5515 8.35
82a -16.3713 95a -8.0609 10.75
83a -16.2106 96a -7.7858 8.85
89a -13.4578 104a -5.0240 15.13
89a -13.4578 105a -4.8497 1.4
89a -13.4578 106a -4.7840 2.78
89a -13.4578 108a -4.5986 1.02
90a -13.1802 105a -4.8497 2.13

93 singlet∆E (eV): 7.73Osc. strength : 3.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -17.5870 93a -8.7617 6.32
78a -17.3939 94a -8.5515 16.24
79a -17.2082 93a -8.7617 1.04
83a -16.2106 96a -7.7858 1.61
89a -13.4578 104a -5.0240 20.65
89a -13.4578 105a -4.8497 1.55
89a -13.4578 106a -4.7840 5.63
90a -13.1802 106a -4.7840 3.97
90a -13.1802 107a -4.7026 3.69
90a -13.1802 108a -4.5986 15.48

94 singlet∆E (eV): 7.77Osc. strength : 1.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -17.5870 93a -8.7617 2.62
86a -15.3169 97a -6.7230 1.34
89a -13.4578 104a -5.0240 4.99
89a -13.4578 106a -4.7840 2.34
90a -13.1802 109a -4.5071 1.01
91a -13.0956 104a -5.0240 10.54
91a -13.0956 105a -4.8497 20.81
91a -13.0956 106a -4.7840 14
91a -13.0956 107a -4.7026 34.64

95 singlet∆E (eV): 7.77Osc. strength : 2.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -15.3169 97a -6.7230 76.4
86a -15.3169 99a -5.7399 1.7
88a -14.9772 98a -6.2914 1.29
90a -13.1802 108a -4.5986 2.56
92a -12.9689 108a -4.5986 1.17
92a -12.9689 109a -4.5071 7.44

96 singlet∆E (eV): 7.77Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -17.5870 93a -8.7617 2.81
78a -17.3939 93a -8.7617 1.14
78a -17.3939 94a -8.5515 1.45
86a -15.3169 97a -6.7230 11
90a -13.1802 108a -4.5986 2.96
91a -13.0956 105a -4.8497 1.12
91a -13.0956 107a -4.7026 2.29
92a -12.9689 106a -4.7840 1.07
92a -12.9689 107a -4.7026 3.47
92a -12.9689 108a -4.5986 9.3

97 singlet∆E (eV): 7.78Osc. strength : 3.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -17.5870 93a -8.7617 54.68
78a -17.3939 93a -8.7617 1.66
78a -17.3939 94a -8.5515 4.88
79a -17.2082 93a -8.7617 3.37
79a -17.2082 94a -8.5515 1.79
89a -13.4578 104a -5.0240 8.08
89a -13.4578 106a -4.7840 1.52
90a -13.1802 109a -4.5071 1.3
91a -13.0956 105a -4.8497 1.91
91a -13.0956 107a -4.7026 4.82

98 singlet∆E (eV): 7.80Osc. strength : 4.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -17.5870 93a -8.7617 1.02
78a -17.3939 94a -8.5515 3.78
79a -17.2082 94a -8.5515 2.94
83a -16.2106 94a -8.5515 1.12
83a -16.2106 96a -7.7858 3.47
89a -13.4578 107a -4.7026 7.37
90a -13.1802 105a -4.8497 8.24
90a -13.1802 107a -4.7026 14.58
90a -13.1802 108a -4.5986 33.76
92a -12.9689 108a -4.5986 1.81

99 singlet∆E (eV): 7.83Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -17.5870 93a -8.7617 2.75
77a -17.5870 94a -8.5515 1.22
78a -17.3939 93a -8.7617 2.13
78a -17.3939 94a -8.5515 2.43
79a -17.2082 94a -8.5515 79.08
80a -16.6894 94a -8.5515 3.76
90a -13.1802 108a -4.5986 2.23
90a -13.1802 109a -4.5071 1.46

100 singlet∆E (eV): 7.87Osc. strength : 3.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -17.2082 94a -8.5515 1.61
85a -15.4796 97a -6.7230 2.64
88a -14.9772 98a -6.2914 9.97
89a -13.4578 104a -5.0240 5.6
89a -13.4578 106a -4.7840 3.81
89a -13.4578 107a -4.7026 1.14
90a -13.1802 105a -4.8497 3.7
90a -13.1802 106a -4.7840 3.17
90a -13.1802 108a -4.5986 3.12
90a -13.1802 109a -4.5071 52.93

101 singlet∆E (eV): 7.88Osc. strength : 9.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -16.6894 95a -8.0609 1.44
81a -16.4662 95a -8.0609 1.26
83a -16.2106 97a -6.7230 1.29
84a -15.7456 97a -6.7230 3.96
85a -15.4796 97a -6.7230 22.23
86a -15.3169 97a -6.7230 1.72
87a -15.2533 98a -6.2914 2.23
88a -14.9772 97a -6.7230 1.44
88a -14.9772 98a -6.2914 39.24
88a -14.9772 101a -5.6368 1.94

102 singlet∆E (eV): 7.90Osc. strength : 1.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -13.0956 104a -5.0240 3.26
91a -13.0956 108a -4.5986 79.65
91a -13.0956 110a -4.2492 6.29

103 singlet∆E (eV): 7.91Osc. strength : 6.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -16.3713 96a -7.7858 1.63
85a -15.4796 97a -6.7230 59.34
85a -15.4796 99a -5.7399 1.62
86a -15.3169 97a -6.7230 1.01
87a -15.2533 97a -6.7230 1.69
87a -15.2533 98a -6.2914 7.88
88a -14.9772 98a -6.2914 17.55

104 singlet∆E (eV): 7.91Osc. strength : 3.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -16.6894 95a -8.0609 17.1
81a -16.4662 95a -8.0609 5.69
81a -16.4662 96a -7.7858 11.81
82a -16.3713 96a -7.7858 22.26
83a -16.2106 96a -7.7858 7.63
85a -15.4796 97a -6.7230 2.17
88a -14.9772 98a -6.2914 2.48
89a -13.4578 105a -4.8497 12.26
89a -13.4578 106a -4.7840 1.6
89a -13.4578 108a -4.5986 1.05

105 singlet∆E (eV): 7.92Osc. strength : 4.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -17.7646 93a -8.7617 1.8
77a -17.5870 93a -8.7617 1.02
78a -17.3939 93a -8.7617 1.05
80a -16.6894 95a -8.0609 3.84
81a -16.4662 95a -8.0609 3.38
81a -16.4662 96a -7.7858 4.64
82a -16.3713 96a -7.7858 7.33
83a -16.2106 96a -7.7858 1.13
85a -15.4796 97a -6.7230 2.38
87a -15.2533 98a -6.2914 1.3

106 singlet∆E (eV): 7.93Osc. strength : 2.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -17.7646 93a -8.7617 39.13
77a -17.5870 93a -8.7617 5.01
78a -17.3939 93a -8.7617 31.18
78a -17.3939 94a -8.5515 5.89
81a -16.4662 96a -7.7858 2.21
82a -16.3713 96a -7.7858 1.36
88a -14.9772 98a -6.2914 1.66
89a -13.4578 107a -4.7026 1.29

107 singlet∆E (eV): 7.95Osc. strength : 3.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -17.7646 93a -8.7617 4.08
77a -17.5870 95a -8.0609 1.74
78a -17.3939 93a -8.7617 1.71
79a -17.2082 95a -8.0609 2.42
80a -16.6894 95a -8.0609 54.15
81a -16.4662 96a -7.7858 9.87
82a -16.3713 95a -8.0609 1.62
82a -16.3713 96a -7.7858 9.52
83a -16.2106 96a -7.7858 1.36
88a -14.9772 98a -6.2914 1.14

108 singlet∆E (eV): 7.97Osc. strength : 2.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -15.2533 97a -6.7230 2.27
87a -15.2533 98a -6.2914 38.59
88a -14.9772 98a -6.2914 4.15
89a -13.4578 104a -5.0240 3.39
89a -13.4578 106a -4.7840 28.67
89a -13.4578 109a -4.5071 1.94
90a -13.1802 104a -5.0240 1
90a -13.1802 109a -4.5071 6.43

109 singlet∆E (eV): 7.98Osc. strength : 7.41E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -16.6894 95a -8.0609 3.41
85a -15.4796 97a -6.7230 1.06
87a -15.2533 97a -6.7230 2.44
87a -15.2533 98a -6.2914 29.03
88a -14.9772 98a -6.2914 2.08
89a -13.4578 104a -5.0240 3.73
89a -13.4578 105a -4.8497 3.44
89a -13.4578 106a -4.7840 29.2
89a -13.4578 107a -4.7026 5.7
89a -13.4578 109a -4.5071 2.25

110 singlet∆E (eV): 8.00Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -17.7646 93a -8.7617 1.26
76a -17.7646 94a -8.5515 1.09
78a -17.3939 95a -8.0609 2.27
78a -17.3939 96a -7.7858 3.08
80a -16.6894 96a -7.7858 3.9
81a -16.4662 95a -8.0609 1.69
81a -16.4662 96a -7.7858 30.82
82a -16.3713 96a -7.7858 26.94
83a -16.2106 96a -7.7858 2.87
89a -13.4578 107a -4.7026 4.86

111 singlet∆E (eV): 8.01Osc. strength : 4.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -16.4662 96a -7.7858 1.9
89a -13.4578 105a -4.8497 1.94
89a -13.4578 106a -4.7840 3.11
89a -13.4578 107a -4.7026 15.74
89a -13.4578 108a -4.5986 7.06
90a -13.1802 107a -4.7026 4.17
90a -13.1802 109a -4.5071 1.04
90a -13.1802 111a -4.1852 3.97
91a -13.0956 109a -4.5071 1.89
92a -12.9689 108a -4.5986 2.03

112 singlet∆E (eV): 8.02Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -13.4578 107a -4.7026 1.32
89a -13.4578 108a -4.5986 1.41
91a -13.0956 106a -4.7840 5.65
91a -13.0956 107a -4.7026 1.68
91a -13.0956 109a -4.5071 77.78
91a -13.0956 113a -3.9476 1.92

113 singlet∆E (eV): 8.03Osc. strength : 4.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -16.4662 96a -7.7858 10.3
82a -16.3713 96a -7.7858 5.26
89a -13.4578 105a -4.8497 1.04
89a -13.4578 107a -4.7026 18.22
89a -13.4578 108a -4.5986 5.54
90a -13.1802 107a -4.7026 4.36
90a -13.1802 111a -4.1852 1.75
92a -12.9689 111a -4.1852 26.71
92a -12.9689 112a -4.0962 2.56
92a -12.9689 113a -3.9476 2.01

114 singlet∆E (eV): 8.07Osc. strength : 1.52E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -15.7456 97a -6.7230 1.8
88a -14.9772 99a -5.7399 2.4
90a -13.1802 110a -4.2492 1.64
90a -13.1802 111a -4.1852 3.05
92a -12.9689 107a -4.7026 1.48
92a -12.9689 108a -4.5986 2.14
92a -12.9689 110a -4.2492 70.32
92a -12.9689 120a -3.3609 1.25

115 singlet∆E (eV): 8.09Osc. strength : 5.64E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -17.7646 93a -8.7617 3.26
77a -17.5870 95a -8.0609 1.13
78a -17.3939 96a -7.7858 2.76
80a -16.6894 95a -8.0609 1.27
81a -16.4662 96a -7.7858 1.07
84a -15.7456 97a -6.7230 33.9
86a -15.3169 98a -6.2914 1.39
88a -14.9772 98a -6.2914 1.3
88a -14.9772 99a -5.7399 9.72
89a -13.4578 107a -4.7026 1.39

116 singlet∆E (eV): 8.12Osc. strength : 2.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -17.7646 93a -8.7617 4.67
76a -17.7646 94a -8.5515 3.29
78a -17.3939 93a -8.7617 1.91
78a -17.3939 95a -8.0609 1.07
78a -17.3939 96a -7.7858 2.06
81a -16.4662 96a -7.7858 2.8
84a -15.7456 97a -6.7230 35.91
86a -15.3169 98a -6.2914 6.91
88a -14.9772 98a -6.2914 1.93
89a -13.4578 107a -4.7026 2.11

117 singlet∆E (eV): 8.14Osc. strength : 2.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -17.7646 93a -8.7617 2.37
76a -17.7646 94a -8.5515 3.3
77a -17.5870 95a -8.0609 11.66
77a -17.5870 96a -7.7858 4.55
78a -17.3939 93a -8.7617 3.43
78a -17.3939 95a -8.0609 9.1
78a -17.3939 96a -7.7858 5.05
79a -17.2082 95a -8.0609 4.25
79a -17.2082 96a -7.7858 1.32
80a -16.6894 95a -8.0609 2.01

118 singlet∆E (eV): 8.14Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -18.8344 94a -8.5515 2.04
74a -18.1471 94a -8.5515 1.54
76a -17.7646 93a -8.7617 7.28
76a -17.7646 94a -8.5515 21.52
77a -17.5870 94a -8.5515 2.4
78a -17.3939 93a -8.7617 5.56
81a -16.4662 96a -7.7858 1.51
86a -15.3169 98a -6.2914 2.21
88a -14.9772 99a -5.7399 2.1
89a -13.4578 107a -4.7026 1.35

119 singlet∆E (eV): 8.15Osc. strength : 2.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -18.1471 93a -8.7617 1.38
76a -17.7646 94a -8.5515 12.16
77a -17.5870 94a -8.5515 2.94
77a -17.5870 95a -8.0609 4.33
77a -17.5870 96a -7.7858 1.43
78a -17.3939 95a -8.0609 1.98
79a -17.2082 95a -8.0609 1.87
80a -16.6894 95a -8.0609 1.07
88a -14.9772 99a -5.7399 1.73
89a -13.4578 108a -4.5986 1.3

120 singlet∆E (eV): 8.18Osc. strength : 4.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -17.7646 94a -8.5515 1.29
77a -17.5870 94a -8.5515 1.73
77a -17.5870 95a -8.0609 8.69
77a -17.5870 96a -7.7858 1.63
79a -17.2082 95a -8.0609 4.08
84a -15.7456 97a -6.7230 3.4
86a -15.3169 98a -6.2914 12.72
89a -13.4578 106a -4.7840 1.71
89a -13.4578 108a -4.5986 17.52
90a -13.1802 108a -4.5986 1.53

121 singlet∆E (eV): 8.18Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -17.5870 95a -8.0609 2.23
84a -15.7456 97a -6.7230 3.86
86a -15.3169 98a -6.2914 46.84
86a -15.3169 100a -5.7187 1.25
87a -15.2533 98a -6.2914 1.58
88a -14.9772 99a -5.7399 1.22
88a -14.9772 100a -5.7187 1.3
89a -13.4578 109a -4.5071 6.44
90a -13.1802 110a -4.2492 16.1

122 singlet∆E (eV): 8.19Osc. strength : 1.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -17.7646 94a -8.5515 4.22
77a -17.5870 95a -8.0609 11.39
77a -17.5870 96a -7.7858 1.28
78a -17.3939 95a -8.0609 1.29
78a -17.3939 96a -7.7858 4.97
79a -17.2082 95a -8.0609 5.6
86a -15.3169 98a -6.2914 9.71
88a -14.9772 99a -5.7399 6.51
89a -13.4578 107a -4.7026 3.76
89a -13.4578 108a -4.5986 9.07

123 singlet∆E (eV): 8.19Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -18.8344 94a -8.5515 1.1
76a -17.7646 93a -8.7617 5.5
76a -17.7646 94a -8.5515 19.88
77a -17.5870 94a -8.5515 1.04
77a -17.5870 95a -8.0609 3.38
78a -17.3939 93a -8.7617 4.78
78a -17.3939 94a -8.5515 1.04
78a -17.3939 95a -8.0609 5.53
78a -17.3939 96a -7.7858 11.2
86a -15.3169 98a -6.2914 5.45

124 singlet∆E (eV): 8.22Osc. strength : 8.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -15.7456 97a -6.7230 1.27
89a -13.4578 106a -4.7840 1.53
89a -13.4578 108a -4.5986 1.17
89a -13.4578 109a -4.5071 57.41
89a -13.4578 111a -4.1852 1.3
89a -13.4578 113a -3.9476 1.26
90a -13.1802 109a -4.5071 1.07
90a -13.1802 110a -4.2492 7.13
90a -13.1802 111a -4.1852 2.25
90a -13.1802 114a -3.8848 1.96

125 singlet∆E (eV): 8.23Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -18.9641 93a -8.7617 1.14
76a -17.7646 93a -8.7617 14.81
76a -17.7646 94a -8.5515 4.42
77a -17.5870 93a -8.7617 1.24
78a -17.3939 93a -8.7617 21.26
78a -17.3939 94a -8.5515 2.74
78a -17.3939 95a -8.0609 5.49
78a -17.3939 96a -7.7858 8.65
80a -16.6894 96a -7.7858 7.97
81a -16.4662 96a -7.7858 2.76

126 singlet∆E (eV): 8.26Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -13.4578 108a -4.5986 2.02
89a -13.4578 109a -4.5071 1.47
90a -13.1802 110a -4.2492 2.35
91a -13.0956 107a -4.7026 2.89
91a -13.0956 108a -4.5986 4.68
91a -13.0956 109a -4.5071 1.5
91a -13.0956 110a -4.2492 62.16
91a -13.0956 111a -4.1852 9
91a -13.0956 113a -3.9476 1.02

127 singlet∆E (eV): 8.26Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -17.2082 95a -8.0609 2.37
80a -16.6894 96a -7.7858 60.29
82a -16.3713 96a -7.7858 2.22
88a -14.9772 99a -5.7399 5.85
88a -14.9772 100a -5.7187 1.18
89a -13.4578 108a -4.5986 1.52
90a -13.1802 110a -4.2492 3.94
90a -13.1802 111a -4.1852 1.1
91a -13.0956 111a -4.1852 1.93
92a -12.9689 111a -4.1852 2.12

128 singlet∆E (eV): 8.27Osc. strength : 8.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -16.6894 96a -7.7858 2.43
84a -15.7456 97a -6.7230 2.43
84a -15.7456 99a -5.7399 1.23
88a -14.9772 99a -5.7399 38.71
89a -13.4578 108a -4.5986 3.65
89a -13.4578 109a -4.5071 1.84
90a -13.1802 110a -4.2492 8.56
90a -13.1802 111a -4.1852 5.71
90a -13.1802 112a -4.0962 1.09
91a -13.0956 110a -4.2492 3.48

129 singlet∆E (eV): 8.27Osc. strength : 2.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -17.7646 93a -8.7617 1.3
78a -17.3939 93a -8.7617 2.21
78a -17.3939 95a -8.0609 5.46
78a -17.3939 96a -7.7858 6.81
80a -16.6894 96a -7.7858 12.99
88a -14.9772 99a -5.7399 6.01
88a -14.9772 100a -5.7187 1.27
90a -13.1802 110a -4.2492 1.42
92a -12.9689 107a -4.7026 2.42
92a -12.9689 110a -4.2492 1.87

130 singlet∆E (eV): 8.31Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -13.0956 108a -4.5986 2.29
91a -13.0956 110a -4.2492 10.09
91a -13.0956 111a -4.1852 41.28
91a -13.0956 112a -4.0962 17.42
91a -13.0956 113a -3.9476 14.9

131 singlet∆E (eV): 8.34Osc. strength : 5.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -16.2106 97a -6.7230 2.15
84a -15.7456 98a -6.2914 2.7
85a -15.4796 98a -6.2914 11.33
87a -15.2533 101a -5.6368 1.06
88a -14.9772 98a -6.2914 1.07
88a -14.9772 99a -5.7399 1.49
88a -14.9772 100a -5.7187 20.59
88a -14.9772 101a -5.6368 12.27
88a -14.9772 103a -5.1954 1.39
89a -13.4578 107a -4.7026 1.53

132 singlet∆E (eV): 8.36Osc. strength : 9.00E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -18.1471 93a -8.7617 1.52
85a -15.4796 98a -6.2914 13.46
88a -14.9772 100a -5.7187 12.2
88a -14.9772 101a -5.6368 1.83
89a -13.4578 105a -4.8497 1.15
89a -13.4578 109a -4.5071 1.06
89a -13.4578 110a -4.2492 1.79
89a -13.4578 111a -4.1852 5.2
89a -13.4578 112a -4.0962 5.61
89a -13.4578 113a -3.9476 2.19

133 singlet∆E (eV): 8.37Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -14.9772 100a -5.7187 1.32
89a -13.4578 110a -4.2492 1.52
89a -13.4578 112a -4.0962 1.89
90a -13.1802 111a -4.1852 1.78
90a -13.1802 112a -4.0962 6.74
90a -13.1802 113a -3.9476 1.13
92a -12.9689 108a -4.5986 1.61
92a -12.9689 112a -4.0962 52.04
92a -12.9689 114a -3.8848 15.27
92a -12.9689 115a -3.7768 3.68

134 singlet∆E (eV): 8.38Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -18.1471 93a -8.7617 1.04
84a -15.7456 98a -6.2914 1.84
85a -15.4796 98a -6.2914 57.85
85a -15.4796 100a -5.7187 1.13
85a -15.4796 102a -5.2960 1.09
87a -15.2533 101a -5.6368 1.02
88a -14.9772 100a -5.7187 4.65
88a -14.9772 101a -5.6368 4.64
89a -13.4578 111a -4.1852 7.24
89a -13.4578 112a -4.0962 1.2

135 singlet∆E (eV): 8.40Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -18.9641 93a -8.7617 4.01
74a -18.1471 93a -8.7617 3.14
75a -18.0504 93a -8.7617 11.22
77a -17.5870 95a -8.0609 1.19
79a -17.2082 95a -8.0609 3.35
83a -16.2106 97a -6.7230 2.24
85a -15.4796 98a -6.2914 5.09
87a -15.2533 101a -5.6368 1.06
88a -14.9772 99a -5.7399 2.17
88a -14.9772 100a -5.7187 29

136 singlet∆E (eV): 8.41Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -18.9641 93a -8.7617 9.73
72a -18.8344 93a -8.7617 2
74a -18.1471 93a -8.7617 5.41
75a -18.0504 93a -8.7617 27.49
76a -17.7646 93a -8.7617 2.2
77a -17.5870 95a -8.0609 1.31
79a -17.2082 95a -8.0609 1.44
83a -16.2106 97a -6.7230 1.3
88a -14.9772 100a -5.7187 8.59
88a -14.9772 101a -5.6368 3.61

137 singlet∆E (eV): 8.43Osc. strength : 9.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -18.1471 93a -8.7617 1.64
77a -17.5870 94a -8.5515 4.56
77a -17.5870 95a -8.0609 6.35
79a -17.2082 95a -8.0609 38.99
88a -14.9772 100a -5.7187 1.16
91a -13.0956 112a -4.0962 15.64
91a -13.0956 113a -3.9476 6.45
91a -13.0956 117a -3.4436 2.55
91a -13.0956 118a -3.4280 4.95
91a -13.0956 119a -3.4109 1.7

138 singlet∆E (eV): 8.44Osc. strength : 9.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -18.0504 94a -8.5515 2.34
77a -17.5870 94a -8.5515 2.35
79a -17.2082 95a -8.0609 2.23
82a -16.3713 97a -6.7230 1.88
83a -16.2106 97a -6.7230 11.8
84a -15.7456 98a -6.2914 4.02
85a -15.4796 98a -6.2914 1.19
88a -14.9772 98a -6.2914 1.62
88a -14.9772 101a -5.6368 8.19
88a -14.9772 102a -5.2960 1.1

139 singlet∆E (eV): 8.44Osc. strength : 8.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -18.9641 93a -8.7617 2.21
75a -18.0504 93a -8.7617 15.15
77a -17.5870 94a -8.5515 3.64
77a -17.5870 95a -8.0609 3.95
79a -17.2082 95a -8.0609 18.53
83a -16.2106 97a -6.7230 1.81
85a -15.4796 98a -6.2914 1.66
88a -14.9772 100a -5.7187 1.05
88a -14.9772 101a -5.6368 2.94
89a -13.4578 111a -4.1852 3.23

140 singlet∆E (eV): 8.48Osc. strength : 8.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -18.1471 94a -8.5515 1.28
75a -18.0504 94a -8.5515 2.28
77a -17.5870 94a -8.5515 1.91
88a -14.9772 100a -5.7187 2.06
88a -14.9772 101a -5.6368 2.39
89a -13.4578 110a -4.2492 1.3
89a -13.4578 111a -4.1852 3.01
92a -12.9689 112a -4.0962 1.41
92a -12.9689 113a -3.9476 16.72
92a -12.9689 114a -3.8848 6.63

141 singlet∆E (eV): 8.49Osc. strength : 9.19E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -16.2106 97a -6.7230 2.79
87a -15.2533 100a -5.7187 7.38
87a -15.2533 101a -5.6368 1.15
88a -14.9772 101a -5.6368 8
88a -14.9772 102a -5.2960 1.55
89a -13.4578 108a -4.5986 1.44
89a -13.4578 110a -4.2492 22.65
89a -13.4578 111a -4.1852 3.11
89a -13.4578 112a -4.0962 4.15
89a -13.4578 113a -3.9476 3.5

142 singlet∆E (eV): 8.50Osc. strength : 1.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -18.1471 93a -8.7617 4.19
75a -18.0504 93a -8.7617 4.03
76a -17.7646 94a -8.5515 1.09
77a -17.5870 94a -8.5515 11.63
77a -17.5870 95a -8.0609 1.1
82a -16.3713 97a -6.7230 1.09
83a -16.2106 97a -6.7230 14.13
87a -15.2533 99a -5.7399 1.8
87a -15.2533 100a -5.7187 2.01
89a -13.4578 108a -4.5986 1.19

143 singlet∆E (eV): 8.51Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -18.3631 94a -8.5515 1.2
76a -17.7646 94a -8.5515 2.46
77a -17.5870 93a -8.7617 1.44
77a -17.5870 94a -8.5515 50.77
77a -17.5870 95a -8.0609 7.19
79a -17.2082 95a -8.0609 2.33
83a -16.2106 97a -6.7230 4.15
89a -13.4578 110a -4.2492 10.41
90a -13.1802 112a -4.0962 1.28
90a -13.1802 114a -3.8848 2.11

144 singlet∆E (eV): 8.53Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -18.1471 93a -8.7617 2.97
75a -18.0504 93a -8.7617 1.09
87a -15.2533 101a -5.6368 1.4
89a -13.4578 108a -4.5986 1.65
89a -13.4578 111a -4.1852 6.16
89a -13.4578 114a -3.8848 1.51
90a -13.1802 111a -4.1852 1.21
90a -13.1802 112a -4.0962 1.63
90a -13.1802 114a -3.8848 21.99
90a -13.1802 115a -3.7768 8.9

145 singlet∆E (eV): 8.54Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -18.8344 94a -8.5515 4.15
74a -18.1471 94a -8.5515 9.89
75a -18.0504 93a -8.7617 2.94
75a -18.0504 94a -8.5515 2.05
76a -17.7646 94a -8.5515 5.7
77a -17.5870 94a -8.5515 4.41
82a -16.3713 97a -6.7230 1.21
83a -16.2106 97a -6.7230 16.38
88a -14.9772 101a -5.6368 10.69
89a -13.4578 110a -4.2492 2.06

146 singlet∆E (eV): 8.55Osc. strength : 3.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -18.8344 94a -8.5515 4.28
74a -18.1471 93a -8.7617 27.08
74a -18.1471 94a -8.5515 5.5
75a -18.0504 93a -8.7617 8.4
76a -17.7646 94a -8.5515 2.62
83a -16.2106 97a -6.7230 3.79
87a -15.2533 100a -5.7187 1.98
88a -14.9772 101a -5.6368 1.95
89a -13.4578 110a -4.2492 1.35
89a -13.4578 112a -4.0962 1.04

147 singlet∆E (eV): 8.55Osc. strength : 4.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -18.1471 93a -8.7617 7.68
75a -18.0504 93a -8.7617 1.53
87a -15.2533 101a -5.6368 3.43
89a -13.4578 108a -4.5986 1.32
89a -13.4578 110a -4.2492 1.93
89a -13.4578 111a -4.1852 7.34
90a -13.1802 111a -4.1852 1.54
90a -13.1802 114a -3.8848 10.76
90a -13.1802 115a -3.7768 6.62
92a -12.9689 111a -4.1852 1.59

148 singlet∆E (eV): 8.56Osc. strength : 2.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -18.9641 93a -8.7617 1.28
72a -18.8344 93a -8.7617 1.79
72a -18.8344 94a -8.5515 5.88
74a -18.1471 93a -8.7617 3.83
74a -18.1471 94a -8.5515 18.08
75a -18.0504 93a -8.7617 4.81
75a -18.0504 94a -8.5515 3.69
76a -17.7646 94a -8.5515 4.45
83a -16.2106 97a -6.7230 13.95
87a -15.2533 101a -5.6368 2.07

149 singlet∆E (eV): 8.57Osc. strength : 1.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -18.1471 94a -8.5515 1.5
81a -16.4662 97a -6.7230 1.59
84a -15.7456 98a -6.2914 1.79
87a -15.2533 99a -5.7399 8.14
87a -15.2533 100a -5.7187 40.36
87a -15.2533 101a -5.6368 6.51
87a -15.2533 102a -5.2960 2.21
89a -13.4578 110a -4.2492 1.05
89a -13.4578 113a -3.9476 1.11
90a -13.1802 112a -4.0962 1.46

150 singlet∆E (eV): 8.60Osc. strength : 9.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -18.9641 93a -8.7617 1.47
75a -18.0504 93a -8.7617 2.98
81a -16.4662 97a -6.7230 3.11
81a -16.4662 98a -6.2914 1.69
82a -16.3713 97a -6.7230 1.14
84a -15.7456 98a -6.2914 18.15
84a -15.7456 100a -5.7187 1.29
87a -15.2533 98a -6.2914 1.47
87a -15.2533 99a -5.7399 8.23
87a -15.2533 100a -5.7187 6.99

151 singlet∆E (eV): 8.61Osc. strength : 2.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -13.0956 111a -4.1852 5.7
91a -13.0956 112a -4.0962 5.65
91a -13.0956 113a -3.9476 38.83
91a -13.0956 115a -3.7768 4.97
91a -13.0956 116a -3.5470 1.56
91a -13.0956 117a -3.4436 5.86
91a -13.0956 118a -3.4280 4.82
91a -13.0956 119a -3.4109 2.19
91a -13.0956 120a -3.3609 4.44
91a -13.0956 121a -3.2987 1.3

152 singlet∆E (eV): 8.63Osc. strength : 6.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -12.9689 111a -4.1852 1.95
92a -12.9689 113a -3.9476 2.06
92a -12.9689 114a -3.8848 27.87
92a -12.9689 115a -3.7768 57.01
92a -12.9689 121a -3.2987 2.01

153 singlet∆E (eV): 8.63Osc. strength : 5.80E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -18.9641 93a -8.7617 1.3
75a -18.0504 93a -8.7617 1.85
83a -16.2106 97a -6.7230 4.92
84a -15.7456 98a -6.2914 41.69
84a -15.7456 100a -5.7187 1.13
84a -15.7456 101a -5.6368 1.05
87a -15.2533 99a -5.7399 2.05
87a -15.2533 101a -5.6368 7.68
88a -14.9772 101a -5.6368 3.29
88a -14.9772 102a -5.2960 1.13

154 singlet∆E (eV): 8.64Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -18.3631 93a -8.7617 6.91
74a -18.1471 93a -8.7617 1.1
84a -15.7456 98a -6.2914 3.47
87a -15.2533 101a -5.6368 16.32
89a -13.4578 111a -4.1852 11
89a -13.4578 112a -4.0962 22.35
89a -13.4578 113a -3.9476 2.88
90a -13.1802 113a -3.9476 17.67
90a -13.1802 120a -3.3609 1.26

155 singlet∆E (eV): 8.67Osc. strength : 6.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -18.3631 93a -8.7617 81.66
76a -17.7646 93a -8.7617 1.44
87a -15.2533 101a -5.6368 2.76
90a -13.1802 113a -3.9476 1.41

156 singlet∆E (eV): 8.67Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -18.9641 93a -8.7617 1.17
72a -18.8344 94a -8.5515 3.96
74a -18.1471 93a -8.7617 1.83
74a -18.1471 94a -8.5515 6.79
75a -18.0504 94a -8.5515 59.94
84a -15.7456 98a -6.2914 1.22
90a -13.1802 114a -3.8848 1.62
90a -13.1802 115a -3.7768 4.52

157 singlet∆E (eV): 8.71Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -19.3705 93a -8.7617 1.41
71a -18.9641 93a -8.7617 31.43
71a -18.9641 94a -8.5515 1.18
72a -18.8344 93a -8.7617 9.22
72a -18.8344 94a -8.5515 1.08
74a -18.1471 93a -8.7617 9.72
75a -18.0504 93a -8.7617 9.52
75a -18.0504 94a -8.5515 1.78
79a -17.2082 96a -7.7858 8.84
86a -15.3169 99a -5.7399 1.4

158 singlet∆E (eV): 8.72Osc. strength : 4.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -17.7646 95a -8.0609 1.25
79a -17.2082 96a -7.7858 1.06
91a -13.0956 111a -4.1852 1.46
91a -13.0956 112a -4.0962 1.93
91a -13.0956 114a -3.8848 53.89
91a -13.0956 115a -3.7768 23.32
91a -13.0956 116a -3.5470 1.37
91a -13.0956 119a -3.4109 1.54
91a -13.0956 126a -2.8612 1.76

159 singlet∆E (eV): 8.72Osc. strength : 7.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -18.9641 93a -8.7617 3.6
74a -18.1471 93a -8.7617 1.61
79a -17.2082 96a -7.7858 59.56
80a -16.6894 96a -7.7858 1.37
86a -15.3169 100a -5.7187 5.04
87a -15.2533 99a -5.7399 1.92
87a -15.2533 101a -5.6368 1.11
90a -13.1802 114a -3.8848 2.3
90a -13.1802 115a -3.7768 7.63
91a -13.0956 114a -3.8848 1.29

160 singlet∆E (eV): 8.73Osc. strength : 2.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -18.9641 93a -8.7617 1.65
75a -18.0504 94a -8.5515 1.07
79a -17.2082 96a -7.7858 11.98
81a -16.4662 97a -6.7230 3.34
86a -15.3169 98a -6.2914 2.23
86a -15.3169 99a -5.7399 10.79
86a -15.3169 100a -5.7187 53.12
86a -15.3169 101a -5.6368 2.38
86a -15.3169 105a -4.8497 1.08
87a -15.2533 99a -5.7399 2.18

161 singlet∆E (eV): 8.75Osc. strength : 7.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -18.0504 94a -8.5515 2.34
76a -17.7646 95a -8.0609 7.15
78a -17.3939 95a -8.0609 3.81
78a -17.3939 96a -7.7858 1.84
79a -17.2082 96a -7.7858 2.6
89a -13.4578 111a -4.1852 1.71
90a -13.1802 114a -3.8848 9.23
90a -13.1802 115a -3.7768 17.22
91a -13.0956 114a -3.8848 6.45
91a -13.0956 115a -3.7768 18.57

162 singlet∆E (eV): 8.76Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -18.0504 94a -8.5515 5.41
78a -17.3939 95a -8.0609 1.1
79a -17.2082 96a -7.7858 4.77
89a -13.4578 114a -3.8848 1.55
90a -13.1802 114a -3.8848 6.9
90a -13.1802 115a -3.7768 27.85
91a -13.0956 114a -3.8848 15.15
91a -13.0956 115a -3.7768 17.36
91a -13.0956 116a -3.5470 3.26

163 singlet∆E (eV): 8.78Osc. strength : 1.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -18.0504 94a -8.5515 1.67
76a -17.7646 95a -8.0609 13.22
78a -17.3939 95a -8.0609 9.34
78a -17.3939 96a -7.7858 2.8
79a -17.2082 96a -7.7858 1.07
81a -16.4662 97a -6.7230 3.15
87a -15.2533 99a -5.7399 8.02
87a -15.2533 100a -5.7187 1.15
87a -15.2533 103a -5.1954 1.04
89a -13.4578 112a -4.0962 1.29

164 singlet∆E (eV): 8.78Osc. strength : 4.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -15.2533 101a -5.6368 1.38
89a -13.4578 112a -4.0962 11.7
89a -13.4578 113a -3.9476 31.57
89a -13.4578 114a -3.8848 1.49
89a -13.4578 117a -3.4436 1.35
89a -13.4578 118a -3.4280 2.77
90a -13.1802 113a -3.9476 3.73
90a -13.1802 115a -3.7768 1.17
90a -13.1802 117a -3.4436 2.58
90a -13.1802 119a -3.4109 2.3

165 singlet∆E (eV): 8.79Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -16.4662 97a -6.7230 9.41
82a -16.3713 97a -6.7230 16.81
83a -16.2106 97a -6.7230 1.18
84a -15.7456 98a -6.2914 2.07
86a -15.3169 100a -5.7187 2.45
87a -15.2533 99a -5.7399 31.2
87a -15.2533 100a -5.7187 2.67
87a -15.2533 102a -5.2960 1.3
87a -15.2533 103a -5.1954 1.57
89a -13.4578 112a -4.0962 1.01

166 singlet∆E (eV): 8.80Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -17.7646 95a -8.0609 4.09
78a -17.3939 95a -8.0609 2.48
81a -16.4662 97a -6.7230 1.03
82a -16.3713 97a -6.7230 35.27
83a -16.2106 97a -6.7230 3.34
84a -15.7456 98a -6.2914 1.63
87a -15.2533 99a -5.7399 17.36
87a -15.2533 100a -5.7187 14.37
87a -15.2533 101a -5.6368 1.69
87a -15.2533 102a -5.2960 3.6

167 singlet∆E (eV): 8.81Osc. strength : 5.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -18.1471 93a -8.7617 1.36
76a -17.7646 95a -8.0609 13.34
78a -17.3939 95a -8.0609 9.72
78a -17.3939 96a -7.7858 2.42
82a -16.3713 97a -6.7230 12.09
84a -15.7456 98a -6.2914 1.12
89a -13.4578 112a -4.0962 1.96
89a -13.4578 113a -3.9476 9.68
90a -13.1802 113a -3.9476 1.14
91a -13.0956 114a -3.8848 1.79

168 singlet∆E (eV): 8.83Osc. strength : 3.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -18.8344 94a -8.5515 1.35
73a -18.3631 94a -8.5515 27.98
74a -18.1471 94a -8.5515 8.87
76a -17.7646 95a -8.0609 4.67
88a -14.9772 102a -5.2960 9.25
88a -14.9772 104a -5.0240 1.09
88a -14.9772 106a -4.7840 1.99
90a -13.1802 114a -3.8848 1.76
90a -13.1802 116a -3.5470 7.82
90a -13.1802 117a -3.4436 4.51

169 singlet∆E (eV): 8.84Osc. strength : 5.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -18.8344 94a -8.5515 1.11
73a -18.3631 94a -8.5515 22.38
74a -18.1471 94a -8.5515 6.76
76a -17.7646 95a -8.0609 1.04
78a -17.3939 96a -7.7858 1.5
88a -14.9772 101a -5.6368 1.34
88a -14.9772 102a -5.2960 2.18
89a -13.4578 113a -3.9476 3.28
89a -13.4578 114a -3.8848 1.97
89a -13.4578 116a -3.5470 1.14

170 singlet∆E (eV): 8.86Osc. strength : 9.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -18.3631 94a -8.5515 12.8
74a -18.1471 94a -8.5515 2.25
84a -15.7456 98a -6.2914 2.58
86a -15.3169 99a -5.7399 5.43
86a -15.3169 100a -5.7187 1.4
88a -14.9772 101a -5.6368 4.77
88a -14.9772 102a -5.2960 43.5
88a -14.9772 103a -5.1954 2.23
88a -14.9772 106a -4.7840 2.06
90a -13.1802 115a -3.7768 2.59

171 singlet∆E (eV): 8.87Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -16.4662 97a -6.7230 24.38
81a -16.4662 98a -6.2914 4.1
82a -16.3713 97a -6.7230 5.48
85a -15.4796 100a -5.7187 1.19
86a -15.3169 99a -5.7399 9.19
86a -15.3169 101a -5.6368 1.14
87a -15.2533 100a -5.7187 4.18
87a -15.2533 102a -5.2960 3.05
88a -14.9772 102a -5.2960 1.27
88a -14.9772 103a -5.1954 1.93

172 singlet∆E (eV): 8.88Osc. strength : 1.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -16.4662 97a -6.7230 2.4
86a -15.3169 99a -5.7399 10.91
86a -15.3169 101a -5.6368 1.59
90a -13.1802 116a -3.5470 1.6
92a -12.9689 116a -3.5470 52.88
92a -12.9689 119a -3.4109 1.44
92a -12.9689 120a -3.3609 9.36

173 singlet∆E (eV): 8.88Osc. strength : 3.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -16.6894 97a -6.7230 1.7
81a -16.4662 97a -6.7230 22.01
82a -16.3713 97a -6.7230 6.91
86a -15.3169 99a -5.7399 12.6
86a -15.3169 100a -5.7187 5.7
86a -15.3169 101a -5.6368 7.06
87a -15.2533 99a -5.7399 1.22
87a -15.2533 100a -5.7187 3.04
87a -15.2533 101a -5.6368 1.35
87a -15.2533 103a -5.1954 2.7

174 singlet∆E (eV): 8.88Osc. strength : 9.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -16.4662 97a -6.7230 2.16
85a -15.4796 100a -5.7187 1.2
86a -15.3169 99a -5.7399 27.37
86a -15.3169 100a -5.7187 3.6
87a -15.2533 101a -5.6368 1.06
87a -15.2533 102a -5.2960 4.73
87a -15.2533 103a -5.1954 6.08
88a -14.9772 102a -5.2960 6.14
88a -14.9772 103a -5.1954 1.37
89a -13.4578 113a -3.9476 2.55

175 singlet∆E (eV): 8.89Osc. strength : 2.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -15.2533 102a -5.2960 1.03
89a -13.4578 114a -3.8848 1.29
90a -13.1802 116a -3.5470 1.22
92a -12.9689 113a -3.9476 1.8
92a -12.9689 114a -3.8848 3.62
92a -12.9689 115a -3.7768 1.99
92a -12.9689 117a -3.4436 3.1
92a -12.9689 118a -3.4280 21.46
92a -12.9689 119a -3.4109 11.19
92a -12.9689 120a -3.3609 17.39

176 singlet∆E (eV): 8.91Osc. strength : 7.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -16.4662 97a -6.7230 1.89
85a -15.4796 99a -5.7399 7.74
85a -15.4796 100a -5.7187 19.42
86a -15.3169 99a -5.7399 2.9
86a -15.3169 101a -5.6368 5.12
87a -15.2533 102a -5.2960 3.83
87a -15.2533 103a -5.1954 5.87
88a -14.9772 103a -5.1954 1.81
89a -13.4578 114a -3.8848 10.5
89a -13.4578 116a -3.5470 4.63

177 singlet∆E (eV): 8.92Osc. strength : 2.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -16.4662 97a -6.7230 1.3
85a -15.4796 99a -5.7399 13.16
85a -15.4796 100a -5.7187 44.66
86a -15.3169 99a -5.7399 1.34
87a -15.2533 102a -5.2960 1.4
87a -15.2533 103a -5.1954 3.09
88a -14.9772 103a -5.1954 2.7
89a -13.4578 114a -3.8848 2.66
89a -13.4578 116a -3.5470 2.02
90a -13.1802 116a -3.5470 8.72

178 singlet∆E (eV): 8.94Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -14.9772 102a -5.2960 1.58
88a -14.9772 103a -5.1954 4.29
88a -14.9772 104a -5.0240 18.03
88a -14.9772 106a -4.7840 2.37
89a -13.4578 111a -4.1852 1.2
89a -13.4578 113a -3.9476 1.42
89a -13.4578 114a -3.8848 28.81
89a -13.4578 115a -3.7768 8.38
89a -13.4578 117a -3.4436 2.67
89a -13.4578 118a -3.4280 1.38

179 singlet∆E (eV): 8.95Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -16.4662 97a -6.7230 1.01
84a -15.7456 100a -5.7187 1.81
86a -15.3169 101a -5.6368 7.57
87a -15.2533 102a -5.2960 1.47
87a -15.2533 103a -5.1954 1.51
88a -14.9772 101a -5.6368 1.76
88a -14.9772 103a -5.1954 5.91
88a -14.9772 104a -5.0240 27.08
88a -14.9772 105a -4.8497 4.08
88a -14.9772 106a -4.7840 1.92

180 singlet∆E (eV): 8.97Osc. strength : 4.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -18.1471 94a -8.5515 1.63
76a -17.7646 95a -8.0609 3.88
76a -17.7646 96a -7.7858 3.77
78a -17.3939 95a -8.0609 5.64
78a -17.3939 96a -7.7858 8.33
86a -15.3169 101a -5.6368 1.01
90a -13.1802 116a -3.5470 1.44
92a -12.9689 117a -3.4436 1.16
92a -12.9689 118a -3.4280 15.8
92a -12.9689 119a -3.4109 28.5

181 singlet∆E (eV): 8.97Osc. strength : 1.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -17.7646 95a -8.0609 3.68
76a -17.7646 96a -7.7858 1.37
78a -17.3939 95a -8.0609 3.18
78a -17.3939 96a -7.7858 4.13
84a -15.7456 100a -5.7187 1.17
86a -15.3169 99a -5.7399 1.34
86a -15.3169 100a -5.7187 4.97
86a -15.3169 101a -5.6368 41.42
86a -15.3169 102a -5.2960 2.05
86a -15.3169 103a -5.1954 3.05

182 singlet∆E (eV): 8.98Osc. strength : 2.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -17.7646 95a -8.0609 3.82
76a -17.7646 96a -7.7858 1.44
78a -17.3939 95a -8.0609 2.58
78a -17.3939 96a -7.7858 4.14
86a -15.3169 100a -5.7187 1.13
86a -15.3169 101a -5.6368 13.81
88a -14.9772 102a -5.2960 2.82
88a -14.9772 104a -5.0240 7.78
89a -13.4578 112a -4.0962 1.41
89a -13.4578 114a -3.8848 8.56

183 singlet∆E (eV): 8.99Osc. strength : 5.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -18.1471 94a -8.5515 1.72
76a -17.7646 95a -8.0609 9.59
76a -17.7646 96a -7.7858 3.6
77a -17.5870 95a -8.0609 1.45
78a -17.3939 95a -8.0609 6.11
78a -17.3939 96a -7.7858 9.6
86a -15.3169 101a -5.6368 1.92
87a -15.2533 102a -5.2960 2.11
87a -15.2533 103a -5.1954 1.36
88a -14.9772 103a -5.1954 1.35

184 singlet∆E (eV): 8.99Osc. strength : 8.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -17.7646 95a -8.0609 1.42
88a -14.9772 102a -5.2960 1.33
88a -14.9772 103a -5.1954 5.75
88a -14.9772 104a -5.0240 5.94
89a -13.4578 114a -3.8848 3.86
90a -13.1802 116a -3.5470 6.38
90a -13.1802 117a -3.4436 1.93
90a -13.1802 118a -3.4280 1.77
90a -13.1802 119a -3.4109 1.46
90a -13.1802 120a -3.3609 2.77

185 singlet∆E (eV): 9.00Osc. strength : 6.60E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -17.7646 95a -8.0609 1.35
81a -16.4662 98a -6.2914 1.49
84a -15.7456 100a -5.7187 1.54
87a -15.2533 102a -5.2960 3.53
87a -15.2533 103a -5.1954 4.47
88a -14.9772 103a -5.1954 19.6
88a -14.9772 105a -4.8497 1.39
89a -13.4578 114a -3.8848 3.02
89a -13.4578 115a -3.7768 9.35
89a -13.4578 117a -3.4436 4.29

186 singlet∆E (eV): 9.02Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -17.7646 95a -8.0609 1.57
89a -13.4578 115a -3.7768 2.06
90a -13.1802 117a -3.4436 1.44
92a -12.9689 115a -3.7768 1.78
92a -12.9689 116a -3.5470 4.43
92a -12.9689 117a -3.4436 5.86
92a -12.9689 119a -3.4109 8.61
92a -12.9689 120a -3.3609 9.69
92a -12.9689 121a -3.2987 23.48
92a -12.9689 122a -3.1097 21.76

187 singlet∆E (eV): 9.03Osc. strength : 4.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -16.4662 98a -6.2914 1.16
83a -16.2106 98a -6.2914 1.87
85a -15.4796 99a -5.7399 6.81
85a -15.4796 100a -5.7187 2.65
85a -15.4796 101a -5.6368 1.7
86a -15.3169 101a -5.6368 1.21
87a -15.2533 102a -5.2960 4.98
87a -15.2533 103a -5.1954 5.58
88a -14.9772 102a -5.2960 2.62
88a -14.9772 103a -5.1954 9.68

188 singlet∆E (eV): 9.04Osc. strength : 2.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -16.6894 97a -6.7230 1.44
83a -16.2106 98a -6.2914 1.71
84a -15.7456 99a -5.7399 1.68
85a -15.4796 97a -6.7230 1.41
85a -15.4796 99a -5.7399 47.55
85a -15.4796 100a -5.7187 13.69
85a -15.4796 101a -5.6368 4.73
85a -15.4796 102a -5.2960 1.01
85a -15.4796 103a -5.1954 1.72
85a -15.4796 104a -5.0240 1.4

189 singlet∆E (eV): 9.07Osc. strength : 6.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -18.8344 93a -8.7617 1.47
72a -18.8344 94a -8.5515 11.81
73a -18.3631 94a -8.5515 6.27
74a -18.1471 94a -8.5515 6
74a -18.1471 95a -8.0609 1.09
76a -17.7646 95a -8.0609 4.38
76a -17.7646 96a -7.7858 1.66
82a -16.3713 98a -6.2914 1.11
83a -16.2106 98a -6.2914 10.82
83a -16.2106 101a -5.6368 1.51

190 singlet∆E (eV): 9.08Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -18.8344 94a -8.5515 1.61
83a -16.2106 98a -6.2914 1.61
85a -15.4796 99a -5.7399 1.3
87a -15.2533 102a -5.2960 2.58
88a -14.9772 104a -5.0240 1.7
89a -13.4578 113a -3.9476 2.75
89a -13.4578 115a -3.7768 7.43
89a -13.4578 116a -3.5470 1.92
89a -13.4578 117a -3.4436 1.32
89a -13.4578 118a -3.4280 1.04

191 singlet∆E (eV): 9.08Osc. strength : 8.42E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -18.9641 94a -8.5515 1.31
72a -18.8344 93a -8.7617 4.81
72a -18.8344 94a -8.5515 19.45
73a -18.3631 94a -8.5515 7.27
74a -18.1471 94a -8.5515 9.01
76a -17.7646 95a -8.0609 1.58
83a -16.2106 98a -6.2914 1.31
88a -14.9772 103a -5.1954 4.87
88a -14.9772 106a -4.7840 1.07
89a -13.4578 115a -3.7768 2.18

192 singlet∆E (eV): 9.09Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -18.8344 93a -8.7617 5.75
76a -17.7646 95a -8.0609 1.39
80a -16.6894 97a -6.7230 1.98
81a -16.4662 98a -6.2914 1.95
83a -16.2106 98a -6.2914 10.37
84a -15.7456 99a -5.7399 1.17
84a -15.7456 100a -5.7187 12.8
85a -15.4796 101a -5.6368 3.01
87a -15.2533 102a -5.2960 3.25
87a -15.2533 103a -5.1954 1.14

193 singlet∆E (eV): 9.10Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -18.8344 93a -8.7617 1.66
83a -16.2106 98a -6.2914 2.93
84a -15.7456 99a -5.7399 1.39
84a -15.7456 100a -5.7187 1.62
87a -15.2533 102a -5.2960 1.41
89a -13.4578 114a -3.8848 1.97
89a -13.4578 116a -3.5470 6.23
89a -13.4578 119a -3.4109 1.04
90a -13.1802 119a -3.4109 6.58
90a -13.1802 120a -3.3609 2.69

194 singlet∆E (eV): 9.10Osc. strength : 7.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -16.6894 97a -6.7230 24.61
83a -16.2106 98a -6.2914 5.58
84a -15.7456 99a -5.7399 3.45
84a -15.7456 100a -5.7187 2.49
89a -13.4578 116a -3.5470 3.09
90a -13.1802 119a -3.4109 13.88
90a -13.1802 121a -3.2987 1.56
90a -13.1802 126a -2.8612 1.3
92a -12.9689 117a -3.4436 13.47
92a -12.9689 120a -3.3609 5.29

195 singlet∆E (eV): 9.11Osc. strength : 4.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -16.6894 97a -6.7230 40.65
81a -16.4662 97a -6.7230 3.1
81a -16.4662 98a -6.2914 9.45
82a -16.3713 97a -6.7230 1.05
83a -16.2106 98a -6.2914 1.59
87a -15.2533 103a -5.1954 1.57
87a -15.2533 104a -5.0240 1.73
89a -13.4578 116a -3.5470 2.9
90a -13.1802 119a -3.4109 7.54
90a -13.1802 120a -3.3609 2.37

196 singlet∆E (eV): 9.11Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -18.9641 93a -8.7617 2.67
72a -18.8344 93a -8.7617 8.15
74a -18.1471 95a -8.0609 2.25
76a -17.7646 96a -7.7858 3.21
84a -15.7456 99a -5.7399 2.1
84a -15.7456 100a -5.7187 3.4
91a -13.0956 116a -3.5470 2.85
91a -13.0956 117a -3.4436 1.16
91a -13.0956 118a -3.4280 1.72
91a -13.0956 119a -3.4109 23.71

197 singlet∆E (eV): 9.12Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -16.6894 97a -6.7230 2.27
83a -16.2106 98a -6.2914 8.31
84a -15.7456 99a -5.7399 3.33
84a -15.7456 100a -5.7187 5.04
87a -15.2533 103a -5.1954 6.83
88a -14.9772 103a -5.1954 1.2
88a -14.9772 104a -5.0240 1.7
88a -14.9772 105a -4.8497 1.37
89a -13.4578 116a -3.5470 1.32
90a -13.1802 119a -3.4109 4.12

198 singlet∆E (eV): 9.12Osc. strength : 5.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -18.9641 93a -8.7617 6.76
72a -18.8344 93a -8.7617 20.94
74a -18.1471 95a -8.0609 5.84
76a -17.7646 95a -8.0609 3.38
76a -17.7646 96a -7.7858 17.46
77a -17.5870 96a -7.7858 3.48
78a -17.3939 95a -8.0609 1.02
84a -15.7456 100a -5.7187 1.31
91a -13.0956 116a -3.5470 1.23
91a -13.0956 119a -3.4109 9.66

199 singlet∆E (eV): 9.13Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -18.8344 93a -8.7617 1.21
76a -17.7646 96a -7.7858 2.68
83a -16.2106 98a -6.2914 7.71
84a -15.7456 99a -5.7399 2.44
84a -15.7456 100a -5.7187 3.46
87a -15.2533 103a -5.1954 6.75
88a -14.9772 104a -5.0240 1.15
89a -13.4578 116a -3.5470 1.57
90a -13.1802 118a -3.4280 1.06
90a -13.1802 120a -3.3609 1.29

200 singlet∆E (eV): 9.15Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -16.6894 97a -6.7230 2.07
81a -16.4662 98a -6.2914 6.77
82a -16.3713 98a -6.2914 2.98
83a -16.2106 98a -6.2914 3.84
85a -15.4796 101a -5.6368 40.73
85a -15.4796 102a -5.2960 1.58
85a -15.4796 103a -5.1954 1.84
87a -15.2533 102a -5.2960 3.86
87a -15.2533 104a -5.0240 3.28
88a -14.9772 105a -4.8497 1.57

Final results

Total Energy -1781.03340471 Eh
Final Single Point Energy -1780.96456482
Nuclear Repulsion 2380.74645186 Eh

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