GENERAL INFO

Title: /Principal_dataset/3a 3a-f-cation_water__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328911
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H15ClN6O2S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
S1 C22 1.646984
S2 C20 1.648002
Cl3 C11 1.731086
N4 C23 1.440475
N4 H41 1.027968
N4 H27 1.024254
N4 H28 1.063403
N5 H29 1.071352
N5 H40 1.027932
N5 H30 1.024988
N5 C17 1.437190
O6 C26 1.232335
O7 C16 1.231855
C8 C15 1.508359
C8 H31 1.092699
C8 C12 1.517416
C8 C25 1.504842
C9 C10 1.385959
C9 H32 1.082701
C9 C11 1.383398
C10 C12 1.388262
C10 H33 1.083107
C11 C13 1.385001
C12 C14 1.392729
C13 C14 1.384257
C13 H34 1.082558
C14 H35 1.085189
C15 C16 1.446399
C15 C17 1.347920
C16 N18 1.370149
C17 N19 1.352987
N18 C20 1.358789
N18 H39 1.014410
N19 C20 1.360829
N19 H38 1.015306
N21 C23 1.350190
N21 H37 1.015181
N21 C22 1.362484
C22 N24 1.358988
C23 C25 1.349326
N24 H36 1.014847
N24 C26 1.370993
C25 C26 1.442912

Solvation input

CPCM Dielectric -0.39458335Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
Cl 2.3800
N 1.8900
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2314.52210653 Eh
Nuclear Repulsion 2848.88601269 Eh
Electronic Energy -5163.40811923 Eh
One Electron Energy -8786.52846290 Eh
Two Electron Energy 3623.12034367 Eh
Potential Energy -4621.27242744 Eh
Kinetic Energy 2306.75032091 Eh
Virial Ratio 2.00336915

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -2.69118 2.07306 -0.61812
y -5.66939 3.03300 -2.63638
z -4.60983 3.63151 -0.97832
μ [Debye] 7.31831

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 -85.058326 0.00 0 0.0000
1 singlet -84.921680 3.72 29990 333.445 1.54E-04 2.47E-02 -4.81E-03 -3.26E-02 4.12E-02
2 singlet -84.921060 3.74 30126 331.939 1.19E-04 -3.36E-02 7.06E-03 -1.10E-02 3.60E-02
3 singlet -84.910636 4.02 32414 308.510 2.76E-01 1.40 -8.14E-01 -4.21E-01 1.67
4 singlet -84.906314 4.14 33363 299.740 4.27E-02 1.03E-01 -1.32E-01 -6.27E-01 6.49E-01
5 singlet -84.904403 4.19 33782 296.018 4.80E-03 1.56E-01 -1.49E-01 -4.95E-03 2.16E-01
6 singlet -84.903140 4.22 34059 293.609 1.56E-03 -5.38E-03 9.47E-02 7.81E-02 1.22E-01
7 singlet -84.902816 4.23 34130 292.997 2.74E-03 1.19E-02 -6.26E-02 -1.49E-01 1.62E-01
8 singlet -84.897755 4.37 35241 283.762 2.14E-02 -4.36E-01 -1.55E-02 9.75E-02 4.47E-01
9 singlet -84.894751 4.45 35900 278.552 1.47E-02 -1.80E-01 -3.29E-02 3.19E-01 3.67E-01
10 singlet -84.892071 4.52 36489 274.061 3.06E-03 -1.45E-01 2.78E-02 7.48E-02 1.66E-01
11 singlet -84.890378 4.57 36860 271.298 5.75E-02 7.02E-01 -8.54E-02 -1.11E-01 7.16E-01
12 singlet -84.889356 4.60 37084 269.658 7.63E-02 -8.06E-01 7.54E-02 1.45E-01 8.23E-01
13 singlet -84.882735 4.78 38538 259.490 3.27E-01 -1.61 2.20E-01 3.75E-01 1.67
14 singlet -84.881406 4.81 38829 257.540 5.80E-03 1.44E-01 4.20E-04 1.68E-01 2.21E-01
15 singlet -84.878439 4.89 39481 253.292 2.34E-01 -1.34 3.17E-01 2.11E-01 1.39
16 singlet -84.875766 4.97 40067 249.584 2.87E-01 5.00E-01 -1.16E-01 1.44 1.53
17 singlet -84.872667 5.05 40747 245.418 2.37E-02 1.79E-01 -7.49E-02 -3.92E-01 4.37E-01
18 singlet -84.872435 5.06 40798 245.111 9.48E-02 -4.09E-01 1.06E-01 7.65E-01 8.75E-01
19 singlet -84.872020 5.07 40889 244.565 2.31E-02 2.29E-01 3.61E-02 -3.63E-01 4.31E-01
20 singlet -84.870078 5.12 41316 242.042 2.52E-02 2.91E-01 -5.99E-02 3.35E-01 4.48E-01
21 singlet -84.868404 5.17 41683 239.909 2.38E-01 6.00E-02 1.17E-02 -1.37 1.37
22 singlet -84.866039 5.23 42202 236.958 1.65E-02 -3.03E-01 5.41E-02 1.85E-01 3.59E-01
23 singlet -84.864725 5.27 42490 235.350 1.80E-01 -1.07 4.81E-01 -8.41E-02 1.18
24 singlet -84.856481 5.49 44300 225.737 1.19E-02 -2.13E-01 -2.04E-01 2.94E-02 2.97E-01
25 singlet -84.856131 5.50 44377 225.347 2.49E-03 5.58E-02 -8.10E-02 -9.41E-02 1.36E-01
26 singlet -84.854627 5.54 44707 223.683 1.07E-03 5.67E-02 -3.71E-02 -5.77E-02 8.91E-02
27 singlet -84.853658 5.57 44919 222.624 3.97E-04 2.15E-02 -3.71E-03 -4.93E-02 5.39E-02
28 singlet -84.852107 5.61 45260 220.949 8.31E-03 -2.92E-02 -7.86E-02 -2.31E-01 2.45E-01
29 singlet -84.851340 5.63 45428 220.131 2.26E-02 -1.20E-01 -1.62E-01 -3.50E-01 4.04E-01
30 singlet -84.849625 5.68 45804 218.322 7.06E-04 -7.19E-03 4.13E-02 5.75E-02 7.12E-02
31 singlet -84.849226 5.69 45892 217.906 9.28E-03 1.49E-01 -1.37E-01 -1.58E-01 2.58E-01
32 singlet -84.847582 5.73 46253 216.205 3.93E-02 -1.37E-01 -1.21E-01 -4.96E-01 5.29E-01
33 singlet -84.847241 5.74 46328 215.856 9.85E-03 6.27E-02 -1.29E-01 -2.22E-01 2.64E-01
34 singlet -84.845789 5.78 46646 214.381 3.55E-03 4.13E-02 1.40E-02 1.52E-01 1.58E-01
35 singlet -84.845452 5.79 46720 214.043 9.88E-03 -3.84E-02 1.09E-01 -2.37E-01 2.63E-01
36 singlet -84.842376 5.88 47395 210.993 1.37E-02 -1.78E-01 1.07E-01 2.28E-01 3.09E-01
37 singlet -84.841937 5.89 47492 210.565 4.74E-03 -8.65E-02 1.33E-01 8.70E-02 1.81E-01
38 singlet -84.841482 5.90 47591 210.124 4.90E-02 -2.87E-01 -5.06E-01 1.32E-02 5.82E-01
39 singlet -84.840659 5.92 47772 209.329 7.65E-02 -3.30E-01 -1.00E-01 -6.38E-01 7.26E-01
40 singlet -84.840431 5.93 47822 209.110 2.31E-02 3.03E-02 -3.30E-01 -2.21E-01 3.99E-01
41 singlet -84.839458 5.96 48036 208.180 1.68E-02 -1.89E-01 -2.54E-01 -1.22E-01 3.39E-01
42 singlet -84.838950 5.97 48147 207.698 5.23E-03 -1.43E-01 -1.10E-01 5.33E-02 1.89E-01
43 singlet -84.838473 5.98 48252 207.248 3.53E-02 1.43E-01 4.68E-01 2.48E-02 4.91E-01
44 singlet -84.836956 6.02 48585 205.828 3.44E-02 -1.83E-01 8.16E-02 -4.39E-01 4.82E-01
45 singlet -84.833882 6.11 49259 203.009 2.48E-02 2.92E-01 -2.71E-01 -7.96E-02 4.07E-01
46 singlet -84.832310 6.15 49605 201.596 1.56E-03 2.02E-02 9.44E-02 -3.27E-02 1.02E-01
47 singlet -84.831558 6.17 49770 200.928 6.17E-02 3.90E-01 -3.73E-01 -3.40E-01 6.39E-01
48 singlet -84.828259 6.26 50494 198.046 6.38E-02 1.44E-01 -4.55E-01 -4.33E-01 6.45E-01
49 singlet -84.826921 6.30 50787 196.902 2.05E-01 -2.84E-01 1.10 1.94E-01 1.15
50 singlet -84.824623 6.36 51292 194.965 1.64E-03 -1.91E-02 6.52E-02 7.72E-02 1.02E-01
51 singlet -84.824109 6.37 51405 194.537 3.32E-03 1.13E-01 -3.66E-03 -9.22E-02 1.46E-01
52 singlet -84.822586 6.41 51739 193.281 9.45E-02 -2.63E-01 5.86E-01 4.34E-01 7.75E-01
53 singlet -84.821635 6.44 51947 192.504 1.13E-02 2.63E-01 3.84E-02 -3.62E-02 2.68E-01
54 singlet -84.821206 6.45 52042 192.156 7.54E-03 2.18E-01 2.17E-03 -6.55E-03 2.18E-01
55 singlet -84.820454 6.47 52207 191.549 6.13E-02 1.35E-01 -5.45E-01 -2.65E-01 6.21E-01
56 singlet -84.819797 6.49 52351 191.021 1.88E-03 1.02E-01 -3.59E-02 7.00E-03 1.08E-01
57 singlet -84.819547 6.50 52406 190.821 1.66E-03 -4.12E-03 9.55E-02 3.67E-02 1.02E-01
58 singlet -84.818925 6.51 52542 190.325 1.32E-01 8.04E-02 -8.68E-01 -2.66E-01 9.12E-01
59 singlet -84.818812 6.52 52567 190.236 1.46E-01 -1.96E-01 8.66E-01 3.60E-01 9.58E-01
60 singlet -84.818159 6.54 52710 189.718 1.91E-02 -2.00E-01 2.37E-01 -1.51E-01 3.45E-01
61 singlet -84.817250 6.56 52910 189.003 9.11E-03 -2.20E-01 5.96E-02 6.85E-02 2.38E-01
62 singlet -84.815291 6.61 53340 187.479 1.16E-01 8.41E-01 1.09E-01 9.91E-03 8.49E-01
63 singlet -84.814819 6.63 53443 187.116 9.00E-03 -1.69E-01 1.52E-01 -5.77E-02 2.35E-01
64 singlet -84.814708 6.63 53468 187.031 8.61E-02 4.01E-01 5.75E-01 1.94E-01 7.28E-01
65 singlet -84.814513 6.63 53511 186.881 2.73E-01 -1.25 2.35E-01 2.17E-01 1.29
66 singlet -84.814097 6.65 53602 186.562 1.95E-02 3.24E-01 5.55E-02 1.08E-01 3.46E-01
67 singlet -84.813300 6.67 53777 185.956 1.41E-03 -3.01E-03 -9.27E-02 -7.70E-03 9.31E-02
68 singlet -84.812550 6.69 53941 185.388 2.80E-02 -3.20E-02 -7.29E-02 -4.06E-01 4.14E-01
69 singlet -84.812057 6.70 54050 185.017 2.05E-02 6.11E-02 1.23E-01 3.25E-01 3.53E-01
70 singlet -84.811757 6.71 54115 184.792 1.47E-02 1.88E-01 1.40E-01 1.86E-01 2.99E-01
71 singlet -84.811543 6.72 54162 184.632 7.71E-03 3.19E-02 -2.01E-01 -7.21E-02 2.16E-01
72 singlet -84.810736 6.74 54339 184.030 2.19E-02 -2.57E-01 -1.69E-01 -1.96E-01 3.64E-01
73 singlet -84.809498 6.77 54611 183.114 2.98E-02 7.90E-02 1.18E-01 -3.99E-01 4.23E-01
74 singlet -84.809221 6.78 54672 182.911 4.45E-03 -9.98E-02 -2.40E-02 -1.27E-01 1.63E-01
75 singlet -84.808983 6.78 54724 182.737 2.85E-03 7.70E-02 -9.97E-02 3.62E-02 1.31E-01
76 singlet -84.808517 6.80 54827 182.395 1.28E-03 3.53E-02 -1.04E-02 -7.98E-02 8.79E-02
77 singlet -84.807920 6.81 54957 181.961 1.59E-02 2.78E-01 -1.32E-01 -1.66E-02 3.09E-01
78 singlet -84.805810 6.87 55421 180.440 5.74E-02 -1.26E-01 -1.63E-01 -5.46E-01 5.84E-01
79 singlet -84.805682 6.87 55449 180.349 7.06E-02 2.08E-01 1.39E-01 5.97E-01 6.47E-01
80 singlet -84.803965 6.92 55825 179.132 5.91E-01 -5.47E-01 -5.51E-01 -1.69 1.86
81 singlet -84.803200 6.94 55994 178.594 1.11E-01 1.70E-01 2.20E-01 7.60E-01 8.10E-01
82 singlet -84.802664 6.96 56111 178.220 1.26E-02 5.53E-03 -8.71E-02 -2.58E-01 2.72E-01
83 singlet -84.802210 6.97 56211 177.904 4.32E-03 1.13E-01 -8.81E-02 6.87E-02 1.59E-01
84 singlet -84.801816 6.98 56297 177.630 9.49E-02 -2.88E-01 -2.07E-01 -6.55E-01 7.45E-01
85 singlet -84.801028 7.00 56470 177.087 1.31E-02 2.44E-01 -6.78E-02 1.10E-01 2.76E-01
86 singlet -84.800824 7.01 56515 176.946 6.98E-03 1.36E-01 1.92E-02 1.46E-01 2.01E-01
87 singlet -84.800288 7.02 56633 176.579 7.07E-03 -7.15E-03 1.29E-01 1.56E-01 2.02E-01
88 singlet -84.800104 7.03 56673 176.453 4.03E-03 -4.43E-02 -1.44E-01 2.11E-02 1.53E-01
89 singlet -84.799565 7.04 56791 176.085 1.70E-03 -5.37E-02 5.95E-02 -5.88E-02 9.95E-02
90 singlet -84.799256 7.05 56859 175.875 1.68E-03 5.16E-02 -8.23E-02 1.77E-02 9.87E-02
91 singlet -84.799128 7.05 56887 175.789 2.49E-02 -3.40E-01 -8.36E-02 -1.45E-01 3.79E-01
92 singlet -84.799023 7.06 56910 175.717 4.19E-03 1.52E-01 2.43E-02 1.77E-02 1.55E-01
93 singlet -84.798904 7.06 56936 175.637 1.23E-02 -2.30E-01 -4.98E-02 -1.25E-01 2.67E-01
94 singlet -84.798284 7.08 57072 175.218 3.31E-02 -1.60E-01 -1.42E-01 -3.80E-01 4.37E-01
95 singlet -84.798018 7.08 57131 175.039 4.50E-03 3.30E-02 -1.37E-01 -7.69E-02 1.61E-01
96 singlet -84.797607 7.09 57221 174.763 4.58E-03 -3.81E-02 1.10E-01 1.13E-01 1.62E-01
97 singlet -84.797056 7.11 57342 174.395 1.11E-02 8.15E-02 2.30E-01 6.41E-02 2.52E-01
98 singlet -84.796798 7.12 57398 174.223 1.42E-03 -3.60E-02 7.56E-02 3.43E-02 9.05E-02
99 singlet -84.795958 7.14 57583 173.665 4.34E-03 -5.13E-02 -1.34E-01 6.37E-02 1.57E-01
100 singlet -84.795703 7.15 57639 173.496 2.72E-02 8.23E-02 -1.05E-01 -3.71E-01 3.94E-01
101 singlet -84.794866 7.17 57823 172.945 9.51E-03 9.36E-02 1.09E-01 1.83E-01 2.32E-01
102 singlet -84.794753 7.17 57847 172.871 4.61E-02 1.05E-01 4.25E-01 -2.65E-01 5.12E-01
103 singlet -84.793888 7.20 58037 172.305 1.47E-02 2.09E-01 9.97E-02 1.73E-01 2.89E-01
104 singlet -84.793268 7.21 58173 171.902 9.87E-03 1.50E-01 5.22E-02 -1.74E-01 2.36E-01
105 singlet -84.793058 7.22 58219 171.766 1.00E-02 1.69E-01 1.45E-01 8.33E-02 2.38E-01
106 singlet -84.792886 7.22 58257 171.655 2.37E-03 -8.93E-02 -5.38E-02 5.03E-02 1.15E-01
107 singlet -84.792558 7.23 58329 171.443 4.78E-02 1.58E-02 -2.75E-01 -4.40E-01 5.19E-01
108 singlet -84.792246 7.24 58398 171.242 4.90E-03 8.14E-02 -1.44E-01 -1.13E-02 1.66E-01
109 singlet -84.792002 7.25 58451 171.085 3.79E-03 3.54E-02 -6.27E-02 1.27E-01 1.46E-01
110 singlet -84.791904 7.25 58473 171.022 2.66E-03 8.67E-02 -7.24E-02 4.73E-02 1.22E-01
111 singlet -84.791697 7.26 58518 170.889 9.41E-04 -7.38E-03 -7.17E-02 -9.48E-03 7.28E-02
112 singlet -84.790406 7.29 58801 170.066 1.55E-03 -5.23E-03 9.29E-02 -7.34E-03 9.33E-02
113 singlet -84.789981 7.30 58895 169.796 1.31E-02 1.86E-01 1.45E-01 -1.32E-01 2.71E-01
114 singlet -84.789189 7.32 59068 169.297 3.77E-03 -1.26E-01 -5.89E-02 3.88E-02 1.45E-01
115 singlet -84.788850 7.33 59143 169.084 6.33E-03 1.26E-01 1.02E-01 -9.28E-02 1.87E-01
116 singlet -84.788671 7.34 59182 168.972 1.23E-02 -2.31E-01 1.12E-01 -4.87E-02 2.62E-01
117 singlet -84.788455 7.34 59230 168.836 3.70E-03 -6.07E-02 -6.90E-02 -1.10E-01 1.43E-01
118 singlet -84.788009 7.36 59327 168.558 3.06E-03 8.33E-02 -5.30E-02 -8.51E-02 1.30E-01
119 singlet -84.787470 7.37 59446 168.222 3.66E-03 -7.70E-02 1.47E-02 1.18E-01 1.42E-01
120 singlet -84.786799 7.39 59593 167.807 1.08E-02 -7.11E-02 -4.09E-02 -2.30E-01 2.44E-01
121 singlet -84.786321 7.40 59698 167.512 1.19E-02 2.24E-01 -1.24E-01 3.46E-03 2.57E-01
122 singlet -84.785948 7.41 59780 167.282 4.69E-03 7.34E-03 1.17E-01 -1.09E-01 1.60E-01
123 singlet -84.785296 7.43 59923 166.883 4.93E-04 -3.37E-02 1.37E-02 3.72E-02 5.20E-02
124 singlet -84.784940 7.44 60001 166.665 1.22E-03 -8.07E-02 1.42E-02 -4.19E-03 8.20E-02
125 singlet -84.784757 7.44 60041 166.554 2.28E-03 3.00E-02 6.28E-02 -8.75E-02 1.11E-01
126 singlet -84.784023 7.46 60202 166.108 5.81E-03 -1.72E-01 -1.23E-02 -4.21E-02 1.78E-01
127 singlet -84.783374 7.48 60345 165.716 2.60E-03 -6.91E-02 5.95E-02 7.65E-02 1.19E-01
128 singlet -84.782498 7.51 60537 165.190 2.03E-02 1.48E-01 1.20E-01 2.71E-01 3.32E-01
129 singlet -84.782073 7.52 60630 164.936 6.36E-03 1.27E-01 7.47E-02 1.12E-01 1.85E-01
130 singlet -84.781824 7.52 60685 164.787 7.66E-03 1.04E-01 -1.24E-01 1.23E-01 2.03E-01
131 singlet -84.781486 7.53 60759 164.586 2.72E-02 3.15E-02 -3.70E-01 -9.47E-02 3.83E-01
132 singlet -84.781198 7.54 60822 164.415 1.02E-02 1.88E-01 -1.54E-02 -1.40E-01 2.35E-01
133 singlet -84.780584 7.56 60957 164.051 1.63E-02 2.37E-01 -1.63E-01 -7.05E-02 2.96E-01
134 singlet -84.780410 7.56 60995 163.949 7.84E-03 -1.72E-01 -5.42E-02 9.75E-02 2.05E-01
135 singlet -84.780140 7.57 61055 163.790 2.52E-04 -3.39E-03 -1.63E-02 -3.28E-02 3.68E-02
136 singlet -84.779616 7.58 61169 163.482 2.61E-02 -1.10E-01 -3.39E-01 1.15E-01 3.74E-01
137 singlet -84.779404 7.59 61216 163.358 1.56E-02 -1.15E-01 2.63E-01 3.86E-02 2.90E-01
138 singlet -84.778995 7.60 61306 163.119 6.14E-03 1.36E-01 -1.17E-01 1.91E-02 1.81E-01
139 singlet -84.778927 7.60 61321 163.078 5.40E-03 -1.51E-01 6.74E-02 -4.06E-02 1.70E-01
140 singlet -84.778523 7.61 61409 162.843 1.16E-03 -6.02E-03 2.66E-02 7.43E-02 7.91E-02
141 singlet -84.778124 7.62 61497 162.611 1.08E-02 1.84E-01 -4.05E-02 1.48E-01 2.40E-01
142 singlet -84.777756 7.63 61578 162.398 1.87E-02 2.88E-01 -9.46E-02 9.02E-02 3.16E-01
143 singlet -84.777669 7.64 61597 162.348 9.73E-03 -1.10E-01 -1.72E-01 -9.94E-02 2.28E-01
144 singlet -84.777275 7.65 61683 162.120 3.46E-04 6.72E-03 -2.95E-02 3.04E-02 4.30E-02
145 singlet -84.777055 7.65 61732 161.993 3.15E-02 2.79E-01 -2.93E-01 6.36E-02 4.10E-01
146 singlet -84.776473 7.67 61859 161.659 5.67E-03 1.03E-01 1.08E-01 8.75E-02 1.73E-01
147 singlet -84.776116 7.68 61938 161.454 2.75E-02 -1.84E-01 -2.62E-01 2.08E-01 3.82E-01
148 singlet -84.775900 7.69 61985 161.331 1.25E-02 -8.65E-02 -2.27E-01 8.57E-02 2.57E-01
149 singlet -84.775769 7.69 62014 161.256 6.06E-03 1.61E-01 5.74E-02 5.27E-02 1.79E-01
150 singlet -84.775460 7.70 62082 161.080 7.84E-03 -3.25E-02 1.80E-01 8.85E-02 2.03E-01
151 singlet -84.775343 7.70 62107 161.013 1.57E-02 1.36E-01 2.41E-01 -7.78E-02 2.88E-01
152 singlet -84.774732 7.72 62242 160.666 9.26E-04 4.87E-02 3.02E-02 4.00E-02 6.99E-02
153 singlet -84.774050 7.74 62391 160.281 9.49E-03 -1.67E-01 3.15E-02 1.44E-01 2.23E-01
154 singlet -84.773888 7.74 62427 160.190 2.75E-03 1.75E-02 -1.04E-01 -5.77E-02 1.20E-01
155 singlet -84.773434 7.75 62526 159.934 2.66E-02 3.55E-02 2.82E-01 2.43E-01 3.74E-01
156 singlet -84.773399 7.75 62534 159.915 2.60E-02 3.23E-01 -1.12E-01 1.39E-01 3.70E-01
157 singlet -84.772915 7.77 62640 159.644 3.27E-03 -3.68E-03 6.51E-02 -1.13E-01 1.31E-01
158 singlet -84.772221 7.79 62793 159.256 1.17E-02 -2.07E-01 -3.15E-02 -1.31E-01 2.47E-01
159 singlet -84.771652 7.80 62917 158.940 3.90E-02 4.50E-01 -2.92E-02 -9.45E-03 4.51E-01
160 singlet -84.771147 7.81 63028 158.661 5.58E-02 -2.97E-01 1.53E-01 4.23E-01 5.39E-01
161 singlet -84.770922 7.82 63078 158.536 1.16E-02 -2.08E-01 4.13E-02 1.25E-01 2.46E-01
162 singlet -84.770512 7.83 63168 158.311 3.43E-02 -3.99E-01 -1.10E-01 8.27E-02 4.22E-01
163 singlet -84.770348 7.84 63204 158.221 1.05E-02 -2.06E-01 1.08E-01 -2.48E-02 2.34E-01
164 singlet -84.770181 7.84 63240 158.129 8.48E-04 3.61E-02 -4.97E-02 2.51E-02 6.64E-02
165 singlet -84.770133 7.84 63251 158.102 7.85E-03 1.88E-01 -3.06E-02 -6.52E-02 2.02E-01
166 singlet -84.769106 7.87 63476 157.541 2.25E-03 -8.80E-02 3.78E-02 4.98E-02 1.08E-01
167 singlet -84.768934 7.87 63514 157.448 4.53E-03 7.97E-02 1.28E-01 2.39E-02 1.53E-01
168 singlet -84.768668 7.88 63572 157.303 4.02E-02 2.73E-01 3.32E-01 -1.51E-01 4.56E-01
169 singlet -84.768578 7.88 63592 157.254 2.50E-02 3.20E-01 -1.62E-01 6.89E-03 3.59E-01
170 singlet -84.768215 7.89 63672 157.057 1.41E-02 -2.18E-01 -1.48E-01 5.87E-02 2.70E-01
171 singlet -84.767570 7.91 63813 156.709 1.90E-02 -2.20E-01 -2.23E-01 3.91E-03 3.13E-01
172 singlet -84.767527 7.91 63823 156.686 1.77E-02 1.66E-01 -2.50E-01 3.67E-02 3.02E-01
173 singlet -84.767020 7.93 63934 156.413 6.44E-03 5.93E-02 7.35E-02 1.55E-01 1.82E-01
174 singlet -84.766750 7.93 63993 156.268 1.22E-03 6.37E-02 4.27E-02 -1.95E-02 7.92E-02
175 singlet -84.766486 7.94 64051 156.127 2.12E-03 -2.28E-02 9.00E-02 -4.76E-02 1.04E-01
176 singlet -84.766213 7.95 64111 155.981 1.64E-02 -8.36E-02 -6.27E-02 2.71E-01 2.91E-01
177 singlet -84.765898 7.96 64180 155.813 9.92E-03 8.05E-02 -1.91E-01 -8.90E-02 2.25E-01
178 singlet -84.765210 7.98 64331 155.447 1.94E-02 -4.62E-02 2.73E-02 -3.10E-01 3.15E-01
179 singlet -84.765024 7.98 64372 155.349 2.79E-02 -2.71E-02 2.04E-01 3.16E-01 3.77E-01
180 singlet -84.764591 7.99 64467 155.120 2.67E-03 -8.66E-02 6.04E-02 4.99E-02 1.16E-01
181 singlet -84.764456 8.00 64497 155.048 2.23E-02 -4.23E-02 6.52E-02 3.28E-01 3.38E-01
182 singlet -84.763881 8.01 64623 154.745 7.47E-02 4.52E-01 -3.58E-01 -2.17E-01 6.17E-01
183 singlet -84.763414 8.02 64725 154.500 5.85E-02 1.64E-01 -4.97E-01 -1.52E-01 5.45E-01
184 singlet -84.762900 8.04 64838 154.231 1.18E-02 1.87E-03 -2.13E-01 -1.19E-01 2.45E-01
185 singlet -84.762726 8.04 64876 154.141 3.42E-02 1.51E-01 3.60E-01 1.44E-01 4.16E-01
186 singlet -84.762526 8.05 64920 154.036 2.48E-02 -1.74E-01 2.73E-01 1.45E-01 3.55E-01
187 singlet -84.762250 8.06 64981 153.893 2.78E-03 3.95E-02 4.00E-05 1.11E-01 1.18E-01
188 singlet -84.761787 8.07 65083 153.653 1.11E-02 -1.84E-01 1.25E-01 8.26E-02 2.37E-01
189 singlet -84.761438 8.08 65159 153.472 2.66E-02 1.56E-01 -1.29E-01 -3.05E-01 3.67E-01
190 singlet -84.761232 8.08 65204 153.366 8.28E-03 -1.62E-01 -6.38E-02 -1.05E-01 2.04E-01
191 singlet -84.761145 8.09 65223 153.321 5.19E-03 -8.33E-02 -6.12E-02 -1.24E-01 1.61E-01
192 singlet -84.760882 8.09 65281 153.185 2.44E-02 3.10E-01 -1.62E-01 -1.05E-02 3.51E-01
193 singlet -84.760441 8.11 65378 152.958 1.15E-02 -2.12E-01 2.16E-02 -1.11E-01 2.41E-01
194 singlet -84.760055 8.12 65463 152.760 5.89E-02 -3.42E-01 -2.88E-01 -3.10E-01 5.44E-01
195 singlet -84.759748 8.12 65530 152.604 1.20E-02 -1.95E-01 5.24E-02 1.40E-01 2.45E-01
196 singlet -84.759577 8.13 65568 152.516 1.70E-02 -7.34E-02 9.52E-02 2.66E-01 2.92E-01
197 singlet -84.759368 8.13 65613 152.409 1.42E-02 -6.92E-02 2.49E-01 6.77E-02 2.67E-01
198 singlet -84.758951 8.15 65705 152.197 3.33E-02 1.04E-01 -3.84E-01 9.19E-02 4.08E-01
199 singlet -84.758463 8.16 65812 151.949 3.58E-02 -1.71E-01 -2.92E-01 -2.53E-01 4.23E-01
200 singlet -84.758306 8.16 65846 151.870 1.61E-02 2.44E-01 -3.65E-02 -1.39E-01 2.84E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.72Osc. strength : 1.54E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.1981 105a -2.2755 5.01
101a -7.1981 107a -1.6314 2.21
101a -7.1981 108a -1.5509 1.05
102a -7.1573 105a -2.2755 42.21
102a -7.1573 106a -2.0029 5.57
102a -7.1573 107a -1.6314 16.66
102a -7.1573 108a -1.5509 10.5
103a -7.1323 105a -2.2755 11.07
103a -7.1323 107a -1.6314 2.7

2 singlet∆E (eV): 3.74Osc. strength : 1.19E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.1573 105a -2.2755 10.81
102a -7.1573 107a -1.6314 1.65
102a -7.1573 108a -1.5509 1.5
103a -7.1323 105a -2.2755 42.76
103a -7.1323 106a -2.0029 11.29
103a -7.1323 107a -1.6314 2.73
103a -7.1323 108a -1.5509 27.6

3 singlet∆E (eV): 4.02Osc. strength : 2.76E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4005 106a -2.0029 2.73
101a -7.1981 106a -2.0029 2.44
102a -7.1573 105a -2.2755 1.13
104a -7.0250 105a -2.2755 87.38
104a -7.0250 107a -1.6314 1.91

4 singlet∆E (eV): 4.14Osc. strength : 4.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4005 107a -1.6314 1.07
101a -7.1981 105a -2.2755 56.53
101a -7.1981 106a -2.0029 2.05
101a -7.1981 107a -1.6314 2.44
102a -7.1573 105a -2.2755 6.98
102a -7.1573 106a -2.0029 1.41
102a -7.1573 107a -1.6314 1.65
103a -7.1323 105a -2.2755 1.79
104a -7.0250 106a -2.0029 20.07
104a -7.0250 108a -1.5509 1.03

5 singlet∆E (eV): 4.19Osc. strength : 4.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4005 105a -2.2755 6.63
101a -7.1981 105a -2.2755 2.44
101a -7.1981 107a -1.6314 2.83
102a -7.1573 105a -2.2755 10.04
102a -7.1573 106a -2.0029 8.62
102a -7.1573 107a -1.6314 19.66
102a -7.1573 108a -1.5509 3.67
103a -7.1323 105a -2.2755 1.79
103a -7.1323 107a -1.6314 2.95
104a -7.0250 106a -2.0029 35.97

6 singlet∆E (eV): 4.22Osc. strength : 1.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4005 105a -2.2755 4.98
101a -7.1981 105a -2.2755 12.46
101a -7.1981 107a -1.6314 1.27
102a -7.1573 105a -2.2755 2.88
102a -7.1573 106a -2.0029 5.1
102a -7.1573 107a -1.6314 17.83
103a -7.1323 105a -2.2755 2.1
103a -7.1323 106a -2.0029 18.17
103a -7.1323 107a -1.6314 1.58
103a -7.1323 108a -1.5509 15.62

7 singlet∆E (eV): 4.23Osc. strength : 2.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4005 105a -2.2755 2.74
101a -7.1981 105a -2.2755 10.09
101a -7.1981 106a -2.0029 1.24
101a -7.1981 107a -1.6314 1.08
102a -7.1573 106a -2.0029 10.97
102a -7.1573 107a -1.6314 1.53
102a -7.1573 108a -1.5509 6.46
103a -7.1323 105a -2.2755 6.25
103a -7.1323 106a -2.0029 14.39
103a -7.1323 107a -1.6314 16.42

8 singlet∆E (eV): 4.37Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4005 105a -2.2755 19.62
101a -7.1981 106a -2.0029 56.2
102a -7.1573 105a -2.2755 2.22
102a -7.1573 106a -2.0029 7.64
104a -7.0250 105a -2.2755 2.65
104a -7.0250 106a -2.0029 5.68

9 singlet∆E (eV): 4.45Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4005 105a -2.2755 55.82
101a -7.1981 105a -2.2755 3.36
101a -7.1981 106a -2.0029 21.38
102a -7.1573 106a -2.0029 1.56
104a -7.0250 106a -2.0029 11.78

10 singlet∆E (eV): 4.52Osc. strength : 3.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.1573 105a -2.2755 4.63
102a -7.1573 106a -2.0029 4.85
103a -7.1323 105a -2.2755 30.56
103a -7.1323 106a -2.0029 48.94
103a -7.1323 107a -1.6314 1.83
103a -7.1323 108a -1.5509 6.86

11 singlet∆E (eV): 4.57Osc. strength : 5.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4005 105a -2.2755 2.37
100a -7.4005 106a -2.0029 25.57
101a -7.1981 105a -2.2755 3.83
101a -7.1981 106a -2.0029 3.76
102a -7.1573 105a -2.2755 9.36
102a -7.1573 106a -2.0029 37.63
102a -7.1573 107a -1.6314 5.04
102a -7.1573 108a -1.5509 1.02
103a -7.1323 105a -2.2755 1.7
103a -7.1323 106a -2.0029 1.77

12 singlet∆E (eV): 4.60Osc. strength : 7.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4005 106a -2.0029 51.59
101a -7.1981 106a -2.0029 7.78
102a -7.1573 105a -2.2755 8.17
102a -7.1573 106a -2.0029 14.98
103a -7.1323 106a -2.0029 1.67
104a -7.0250 105a -2.2755 1.39
104a -7.0250 107a -1.6314 8.7

13 singlet∆E (eV): 4.78Osc. strength : 3.27E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8461 105a -2.2755 2.03
100a -7.4005 106a -2.0029 13.78
104a -7.0250 107a -1.6314 77.57

14 singlet∆E (eV): 4.81Osc. strength : 5.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8461 105a -2.2755 95.68
104a -7.0250 107a -1.6314 1.19

15 singlet∆E (eV): 4.89Osc. strength : 2.34E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4005 106a -2.0029 1.41
101a -7.1981 107a -1.6314 47.04
101a -7.1981 108a -1.5509 2.1
102a -7.1573 107a -1.6314 3.24
103a -7.1323 107a -1.6314 1.35
104a -7.0250 108a -1.5509 38.94

16 singlet∆E (eV): 4.97Osc. strength : 2.87E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4005 107a -1.6314 3.6
101a -7.1981 105a -2.2755 1.51
101a -7.1981 107a -1.6314 26.75
101a -7.1981 108a -1.5509 12.03
102a -7.1573 107a -1.6314 5.73
102a -7.1573 108a -1.5509 2.63
103a -7.1323 107a -1.6314 1.23
104a -7.0250 107a -1.6314 1.68
104a -7.0250 108a -1.5509 36.5

17 singlet∆E (eV): 5.05Osc. strength : 2.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8461 106a -2.0029 1.87
100a -7.4005 107a -1.6314 1.58
101a -7.1981 108a -1.5509 15.79
102a -7.1573 107a -1.6314 6.04
103a -7.1323 107a -1.6314 47.7
103a -7.1323 108a -1.5509 20.91
104a -7.0250 108a -1.5509 4.07

18 singlet∆E (eV): 5.06Osc. strength : 9.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8461 106a -2.0029 13.19
100a -7.4005 107a -1.6314 1.41
101a -7.1981 107a -1.6314 1.12
101a -7.1981 108a -1.5509 38.34
102a -7.1573 107a -1.6314 1.96
102a -7.1573 108a -1.5509 14.2
103a -7.1323 107a -1.6314 18.1
103a -7.1323 108a -1.5509 1.71
104a -7.0250 108a -1.5509 7.11

19 singlet∆E (eV): 5.07Osc. strength : 2.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8461 106a -2.0029 83.01
101a -7.1981 107a -1.6314 1.65
101a -7.1981 108a -1.5509 8.31
102a -7.1573 108a -1.5509 2.39
104a -7.0250 108a -1.5509 1.67

20 singlet∆E (eV): 5.12Osc. strength : 2.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4005 107a -1.6314 1.96
101a -7.1981 107a -1.6314 5.08
101a -7.1981 108a -1.5509 15.5
102a -7.1573 107a -1.6314 14.92
102a -7.1573 108a -1.5509 53.61
103a -7.1323 108a -1.5509 5.75

21 singlet∆E (eV): 5.17Osc. strength : 2.38E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8461 109a -0.8953 2.73
100a -7.4005 105a -2.2755 2.55
100a -7.4005 107a -1.6314 72.09
100a -7.4005 109a -0.8953 1.85
101a -7.1981 107a -1.6314 1.74
101a -7.1981 108a -1.5509 1.57
101a -7.1981 109a -0.8953 2.45
101a -7.1981 110a -0.7372 1.14
102a -7.1573 108a -1.5509 1.32
104a -7.0250 108a -1.5509 1.18

22 singlet∆E (eV): 5.23Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8461 107a -1.6314 1.11
99a -7.8461 109a -0.8953 14.87
99a -7.8461 110a -0.7372 8.43
100a -7.4005 107a -1.6314 10.34
100a -7.4005 108a -1.5509 5.64
100a -7.4005 109a -0.8953 6.48
100a -7.4005 110a -0.7372 6.52
101a -7.1981 108a -1.5509 1.15
101a -7.1981 109a -0.8953 8.47
101a -7.1981 110a -0.7372 14.22

23 singlet∆E (eV): 5.27Osc. strength : 1.80E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.5377 105a -2.2755 3.21
100a -7.4005 108a -1.5509 84.69
101a -7.1981 110a -0.7372 1.75

24 singlet∆E (eV): 5.49Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.2904 105a -2.2755 1
95a -9.2904 106a -2.0029 1.9
97a -8.7455 106a -2.0029 1.42
98a -8.5377 105a -2.2755 79.19
99a -7.8461 107a -1.6314 1.28
100a -7.4005 108a -1.5509 3.31
104a -7.0250 109a -0.8953 2.57

25 singlet∆E (eV): 5.50Osc. strength : 2.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.5377 105a -2.2755 2.14
98a -8.5377 109a -0.8953 1.01
99a -7.8461 109a -0.8953 1.22
100a -7.4005 109a -0.8953 2.27
101a -7.1981 109a -0.8953 3.16
102a -7.1573 109a -0.8953 1.81
104a -7.0250 109a -0.8953 82.78
104a -7.0250 110a -0.7372 1.93

26 singlet∆E (eV): 5.54Osc. strength : 1.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.3415 105a -2.2755 3.59
94a -9.3415 106a -2.0029 3.32
94a -9.3415 107a -1.6314 1.79
95a -9.2904 105a -2.2755 1.48
95a -9.2904 106a -2.0029 1.16
97a -8.7455 105a -2.2755 1.93
99a -7.8461 107a -1.6314 81.38

27 singlet∆E (eV): 5.57Osc. strength : 3.97E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.2904 105a -2.2755 28.25
95a -9.2904 106a -2.0029 41.46
95a -9.2904 107a -1.6314 7.72
95a -9.2904 108a -1.5509 5.93
97a -8.7455 105a -2.2755 4.03
98a -8.5377 105a -2.2755 3.07
98a -8.5377 106a -2.0029 2.05
99a -7.8461 107a -1.6314 1.5

28 singlet∆E (eV): 5.61Osc. strength : 8.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.8015 105a -2.2755 1.12
93a -9.8015 106a -2.0029 1.1
94a -9.3415 105a -2.2755 30.21
94a -9.3415 106a -2.0029 23.75
94a -9.3415 107a -1.6314 9.54
95a -9.2904 106a -2.0029 1.16
97a -8.7455 105a -2.2755 23.57
99a -7.8461 107a -1.6314 3.76

29 singlet∆E (eV): 5.63Osc. strength : 2.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.3415 105a -2.2755 7.82
94a -9.3415 106a -2.0029 6.12
94a -9.3415 107a -1.6314 2.61
95a -9.2904 105a -2.2755 1.68
97a -8.7455 105a -2.2755 52.17
97a -8.7455 106a -2.0029 1.03
98a -8.5377 105a -2.2755 1.32
98a -8.5377 106a -2.0029 4.53
99a -7.8461 107a -1.6314 7.92
99a -7.8461 108a -1.5509 1.51

30 singlet∆E (eV): 5.68Osc. strength : 7.06E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7455 105a -2.2755 3.93
99a -7.8461 108a -1.5509 20.87
101a -7.1981 109a -0.8953 1.75
101a -7.1981 110a -0.7372 4.33
102a -7.1573 110a -0.7372 1.22
104a -7.0250 110a -0.7372 60.9

31 singlet∆E (eV): 5.69Osc. strength : 9.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8461 108a -1.5509 73.61
101a -7.1981 110a -0.7372 4.48
104a -7.0250 110a -0.7372 16.1

32 singlet∆E (eV): 5.73Osc. strength : 3.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.5377 106a -2.0029 11
99a -7.8461 109a -0.8953 2.16
100a -7.4005 109a -0.8953 6.54
101a -7.1981 109a -0.8953 25.67
101a -7.1981 110a -0.7372 5.61
102a -7.1573 109a -0.8953 1.92
102a -7.1573 110a -0.7372 1.14
103a -7.1323 109a -0.8953 39.86

33 singlet∆E (eV): 5.74Osc. strength : 9.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.5377 106a -2.0029 4.21
100a -7.4005 109a -0.8953 3.22
101a -7.1981 109a -0.8953 21.55
101a -7.1981 110a -0.7372 1.35
102a -7.1573 109a -0.8953 10
103a -7.1323 109a -0.8953 56.05

34 singlet∆E (eV): 5.78Osc. strength : 3.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7455 105a -2.2755 1.07
98a -8.5377 106a -2.0029 13.24
100a -7.4005 109a -0.8953 2.2
101a -7.1981 109a -0.8953 23.43
102a -7.1573 109a -0.8953 56.69

35 singlet∆E (eV): 5.79Osc. strength : 9.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7455 105a -2.2755 4.48
97a -8.7455 107a -1.6314 1.18
98a -8.5377 106a -2.0029 53.98
98a -8.5377 108a -1.5509 1.1
100a -7.4005 109a -0.8953 4.57
102a -7.1573 109a -0.8953 25.29
103a -7.1323 109a -0.8953 1.17

36 singlet∆E (eV): 5.88Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4005 112a -0.0600 3.47
100a -7.4005 113a 0.1388 1
101a -7.1981 112a -0.0600 4.64
102a -7.1573 110a -0.7372 2.65
104a -7.0250 111a -0.3453 75.81
104a -7.0250 112a -0.0600 3.59
104a -7.0250 113a 0.1388 2.02

37 singlet∆E (eV): 5.89Osc. strength : 4.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4005 109a -0.8953 1.28
101a -7.1981 110a -0.7372 2.08
102a -7.1573 110a -0.7372 2.27
102a -7.1573 112a -0.0600 4.92
103a -7.1323 110a -0.7372 57.27
103a -7.1323 111a -0.3453 16.28
103a -7.1323 112a -0.0600 5.59
103a -7.1323 113a 0.1388 2.91

38 singlet∆E (eV): 5.90Osc. strength : 4.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4005 109a -0.8953 1.07
101a -7.1981 110a -0.7372 2.85
102a -7.1573 110a -0.7372 49.52
102a -7.1573 111a -0.3453 19.58
102a -7.1573 112a -0.0600 2.95
102a -7.1573 114a 0.1812 3.04
103a -7.1323 110a -0.7372 3.49
103a -7.1323 111a -0.3453 1.16
103a -7.1323 112a -0.0600 7.48
103a -7.1323 113a 0.1388 1.23

39 singlet∆E (eV): 5.92Osc. strength : 7.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8461 110a -0.7372 4.66
100a -7.4005 109a -0.8953 32.87
100a -7.4005 110a -0.7372 8.18
101a -7.1981 110a -0.7372 33.07
101a -7.1981 111a -0.3453 6.26
101a -7.1981 112a -0.0600 1.06
104a -7.0250 110a -0.7372 1.54
104a -7.0250 112a -0.0600 3.49

40 singlet∆E (eV): 5.93Osc. strength : 2.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7455 106a -2.0029 74.73
97a -8.7455 107a -1.6314 1.65
97a -8.7455 108a -1.5509 3.34
98a -8.5377 107a -1.6314 11.72
98a -8.5377 108a -1.5509 1.39

41 singlet∆E (eV): 5.96Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4005 110a -0.7372 1.04
101a -7.1981 110a -0.7372 1.09
102a -7.1573 110a -0.7372 1.2
102a -7.1573 112a -0.0600 4.64
103a -7.1323 110a -0.7372 32.97
103a -7.1323 111a -0.3453 34.68
103a -7.1323 112a -0.0600 12.28
103a -7.1323 113a 0.1388 5.34

42 singlet∆E (eV): 5.97Osc. strength : 5.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8461 109a -0.8953 3.72
99a -7.8461 110a -0.7372 1.6
100a -7.4005 109a -0.8953 15.23
100a -7.4005 110a -0.7372 15.45
100a -7.4005 111a -0.3453 2.93
101a -7.1981 111a -0.3453 9.53
102a -7.1573 110a -0.7372 6.6
102a -7.1573 111a -0.3453 17.54
102a -7.1573 112a -0.0600 3.1
102a -7.1573 114a 0.1812 2.18

43 singlet∆E (eV): 5.98Osc. strength : 3.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8461 109a -0.8953 1.16
100a -7.4005 109a -0.8953 4.65
100a -7.4005 110a -0.7372 2.75
101a -7.1981 110a -0.7372 5.87
101a -7.1981 111a -0.3453 12.68
101a -7.1981 112a -0.0600 1.82
101a -7.1981 114a 0.1812 1.54
102a -7.1573 110a -0.7372 27.42
102a -7.1573 111a -0.3453 17.59
102a -7.1573 112a -0.0600 4.74

44 singlet∆E (eV): 6.02Osc. strength : 3.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8461 109a -0.8953 3.08
100a -7.4005 109a -0.8953 3.95
100a -7.4005 110a -0.7372 41.3
100a -7.4005 111a -0.3453 3.04
101a -7.1981 110a -0.7372 6.32
101a -7.1981 111a -0.3453 18.82
101a -7.1981 112a -0.0600 1.06
102a -7.1573 110a -0.7372 1.47
102a -7.1573 111a -0.3453 2.35
104a -7.0250 112a -0.0600 10.43

45 singlet∆E (eV): 6.11Osc. strength : 2.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.2904 105a -2.2755 57.75
95a -9.2904 106a -2.0029 18.62
95a -9.2904 107a -1.6314 2.68
95a -9.2904 108a -1.5509 9.47
97a -8.7455 107a -1.6314 1.67
98a -8.5377 107a -1.6314 1.55
98a -8.5377 108a -1.5509 3.2

46 singlet∆E (eV): 6.15Osc. strength : 1.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.3415 105a -2.2755 2.85
94a -9.3415 106a -2.0029 1.7
98a -8.5377 107a -1.6314 1.48
100a -7.4005 111a -0.3453 25.24
100a -7.4005 112a -0.0600 2.18
101a -7.1981 111a -0.3453 20.17
101a -7.1981 113a 0.1388 5.24
101a -7.1981 114a 0.1812 1.18
102a -7.1573 111a -0.3453 2.62
104a -7.0250 111a -0.3453 3.36

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.3415 105a -2.2755 38.84
94a -9.3415 106a -2.0029 20.72
94a -9.3415 107a -1.6314 10.32
94a -9.3415 108a -1.5509 2.89
97a -8.7455 107a -1.6314 2.91
98a -8.5377 107a -1.6314 6.43
98a -8.5377 108a -1.5509 3.15
100a -7.4005 111a -0.3453 2.37
101a -7.1981 111a -0.3453 2.73

48 singlet∆E (eV): 6.26Osc. strength : 6.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.3415 105a -2.2755 7.98
94a -9.3415 106a -2.0029 3
94a -9.3415 107a -1.6314 1.41
97a -8.7455 106a -2.0029 1.41
97a -8.7455 108a -1.5509 1.48
98a -8.5377 107a -1.6314 37.97
98a -8.5377 108a -1.5509 38.58

49 singlet∆E (eV): 6.30Osc. strength : 2.05E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.2904 105a -2.2755 4.43
97a -8.7455 106a -2.0029 4.75
97a -8.7455 107a -1.6314 6.55
97a -8.7455 108a -1.5509 3.24
98a -8.5377 106a -2.0029 1.27
98a -8.5377 107a -1.6314 31.96
98a -8.5377 108a -1.5509 35.3
103a -7.1323 111a -0.3453 1

50 singlet∆E (eV): 6.36Osc. strength : 1.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.1586 105a -2.2755 98.09

51 singlet∆E (eV): 6.37Osc. strength : 3.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4005 111a -0.3453 13.62
100a -7.4005 113a 0.1388 1.74
101a -7.1981 112a -0.0600 16.23
101a -7.1981 113a 0.1388 1.46
101a -7.1981 114a 0.1812 3.31
102a -7.1573 112a -0.0600 1.71
104a -7.0250 111a -0.3453 8.31
104a -7.0250 112a -0.0600 25.13
104a -7.0250 114a 0.1812 13
104a -7.0250 117a 0.5493 1.05

52 singlet∆E (eV): 6.41Osc. strength : 9.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.3415 105a -2.2755 1.98
95a -9.2904 106a -2.0029 1.98
95a -9.2904 108a -1.5509 1.43
97a -8.7455 106a -2.0029 1.74
97a -8.7455 107a -1.6314 69.02
97a -8.7455 108a -1.5509 1.55
98a -8.5377 108a -1.5509 8.08
102a -7.1573 111a -0.3453 1.02
102a -7.1573 114a 0.1812 1.06
103a -7.1323 111a -0.3453 1.65

53 singlet∆E (eV): 6.44Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7455 107a -1.6314 2.46
97a -8.7455 108a -1.5509 2.21
102a -7.1573 111a -0.3453 6.71
102a -7.1573 112a -0.0600 2.61
103a -7.1323 111a -0.3453 35.6
103a -7.1323 112a -0.0600 33.95
103a -7.1323 113a 0.1388 4.31
103a -7.1323 114a 0.1812 1.04
103a -7.1323 116a 0.4801 1.56
103a -7.1323 118a 0.6449 3.04

54 singlet∆E (eV): 6.45Osc. strength : 7.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4005 111a -0.3453 5.63
100a -7.4005 112a -0.0600 4.65
100a -7.4005 114a 0.1812 1.58
101a -7.1981 111a -0.3453 16.17
101a -7.1981 112a -0.0600 4.56
101a -7.1981 113a 0.1388 2.05
101a -7.1981 114a 0.1812 5.57
101a -7.1981 116a 0.4801 1.4
101a -7.1981 117a 0.5493 2.14
104a -7.0250 111a -0.3453 1.21

55 singlet∆E (eV): 6.47Osc. strength : 6.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.2904 105a -2.2755 1.14
95a -9.2904 106a -2.0029 21.72
95a -9.2904 107a -1.6314 14
95a -9.2904 108a -1.5509 29.76
97a -8.7455 108a -1.5509 13.37
102a -7.1573 111a -0.3453 1.98
102a -7.1573 112a -0.0600 2.39
102a -7.1573 114a 0.1812 1.4
103a -7.1323 111a -0.3453 2.15

56 singlet∆E (eV): 6.49Osc. strength : 1.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4005 111a -0.3453 2.24
100a -7.4005 115a 0.4286 13.53
100a -7.4005 116a 0.4801 5.36
100a -7.4005 119a 0.7376 1.12
101a -7.1981 111a -0.3453 1.29
101a -7.1981 112a -0.0600 1.33
101a -7.1981 113a 0.1388 1.9
101a -7.1981 115a 0.4286 24.21
101a -7.1981 116a 0.4801 2.68
101a -7.1981 117a 0.5493 1.42

57 singlet∆E (eV): 6.50Osc. strength : 1.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.2904 106a -2.0029 4.02
95a -9.2904 107a -1.6314 3.81
95a -9.2904 108a -1.5509 8.63
97a -8.7455 107a -1.6314 4.6
97a -8.7455 108a -1.5509 8.88
101a -7.1981 111a -0.3453 1.35
101a -7.1981 114a 0.1812 1.96
102a -7.1573 111a -0.3453 20.27
102a -7.1573 112a -0.0600 18.21
102a -7.1573 114a 0.1812 9.05

58 singlet∆E (eV): 6.51Osc. strength : 1.32E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.8015 107a -1.6314 1.03
94a -9.3415 106a -2.0029 19.5
94a -9.3415 107a -1.6314 27.82
94a -9.3415 108a -1.5509 4.15
95a -9.2904 108a -1.5509 2.25
97a -8.7455 106a -2.0029 1.14
97a -8.7455 108a -1.5509 26.51
102a -7.1573 111a -0.3453 2.66
102a -7.1573 112a -0.0600 2.46
102a -7.1573 114a 0.1812 1.38

59 singlet∆E (eV): 6.52Osc. strength : 1.46E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.3415 106a -2.0029 14.04
94a -9.3415 107a -1.6314 23.64
94a -9.3415 108a -1.5509 4.01
95a -9.2904 106a -2.0029 1.3
95a -9.2904 107a -1.6314 2.76
95a -9.2904 108a -1.5509 2.46
97a -8.7455 106a -2.0029 1.84
97a -8.7455 108a -1.5509 26.68
101a -7.1981 112a -0.0600 1.87
102a -7.1573 111a -0.3453 3.2

60 singlet∆E (eV): 6.54Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7455 108a -1.5509 2.23
100a -7.4005 111a -0.3453 3.27
100a -7.4005 113a 0.1388 1.67
100a -7.4005 114a 0.1812 1.08
100a -7.4005 115a 0.4286 3.47
101a -7.1981 112a -0.0600 14.39
101a -7.1981 113a 0.1388 1.53
101a -7.1981 114a 0.1812 2.66
101a -7.1981 116a 0.4801 1.54
102a -7.1573 114a 0.1812 1.89

61 singlet∆E (eV): 6.56Osc. strength : 9.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8461 109a -0.8953 2.87
100a -7.4005 110a -0.7372 1.34
100a -7.4005 111a -0.3453 25.1
100a -7.4005 112a -0.0600 2.04
101a -7.1981 112a -0.0600 24.09
101a -7.1981 113a 0.1388 1.25
101a -7.1981 115a 0.4286 2.16
102a -7.1573 112a -0.0600 7.3
104a -7.0250 113a 0.1388 12.69
104a -7.0250 114a 0.1812 2.32

62 singlet∆E (eV): 6.61Osc. strength : 1.16E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.1586 106a -2.0029 68.8
99a -7.8461 109a -0.8953 10.53
99a -7.8461 110a -0.7372 1.69
100a -7.4005 110a -0.7372 3.14
101a -7.1981 110a -0.7372 1.9

63 singlet∆E (eV): 6.63Osc. strength : 9.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4005 111a -0.3453 1.16
100a -7.4005 113a 0.1388 1.6
101a -7.1981 113a 0.1388 2.42
101a -7.1981 114a 0.1812 6.77
102a -7.1573 112a -0.0600 10.91
102a -7.1573 113a 0.1388 1.45
102a -7.1573 114a 0.1812 17.22
102a -7.1573 118a 0.6449 1.55
102a -7.1573 120a 0.8053 1.56
103a -7.1323 113a 0.1388 12.34

64 singlet∆E (eV): 6.63Osc. strength : 8.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.1586 106a -2.0029 10.83
97a -8.7455 108a -1.5509 1.43
99a -7.8461 109a -0.8953 3.96
99a -7.8461 110a -0.7372 1.25
100a -7.4005 110a -0.7372 1.58
100a -7.4005 113a 0.1388 1.27
101a -7.1981 113a 0.1388 7.17
102a -7.1573 112a -0.0600 5.05
102a -7.1573 114a 0.1812 11.25
102a -7.1573 115a 0.4286 1.4

65 singlet∆E (eV): 6.63Osc. strength : 2.73E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.1586 106a -2.0029 17.44
99a -7.8461 109a -0.8953 18.18
99a -7.8461 110a -0.7372 7.12
99a -7.8461 112a -0.0600 1.43
100a -7.4005 109a -0.8953 1.14
100a -7.4005 110a -0.7372 6.09
100a -7.4005 111a -0.3453 1.65
101a -7.1981 110a -0.7372 4.06
101a -7.1981 112a -0.0600 5.08
101a -7.1981 114a 0.1812 2.53

66 singlet∆E (eV): 6.65Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8461 109a -0.8953 3.25
100a -7.4005 111a -0.3453 1.48
100a -7.4005 113a 0.1388 4.57
101a -7.1981 111a -0.3453 1.05
101a -7.1981 112a -0.0600 3.32
101a -7.1981 114a 0.1812 25.1
102a -7.1573 112a -0.0600 3.29
102a -7.1573 113a 0.1388 3.78
102a -7.1573 114a 0.1812 2.29
102a -7.1573 119a 0.7376 1.06

67 singlet∆E (eV): 6.67Osc. strength : 1.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4005 111a -0.3453 2.74
100a -7.4005 112a -0.0600 6.22
100a -7.4005 113a 0.1388 5.99
100a -7.4005 114a 0.1812 1.8
101a -7.1981 111a -0.3453 1.16
101a -7.1981 112a -0.0600 6.31
101a -7.1981 113a 0.1388 25.82
101a -7.1981 114a 0.1812 4.12
101a -7.1981 115a 0.4286 2.14
101a -7.1981 117a 0.5493 1.16

68 singlet∆E (eV): 6.69Osc. strength : 2.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8461 110a -0.7372 7.33
99a -7.8461 111a -0.3453 58.71
99a -7.8461 113a 0.1388 8.99
99a -7.8461 114a 0.1812 2.35
99a -7.8461 115a 0.4286 1.39
100a -7.4005 112a -0.0600 4.26
100a -7.4005 113a 0.1388 2.12
104a -7.0250 114a 0.1812 1.31
104a -7.0250 115a 0.4286 1.21

69 singlet∆E (eV): 6.70Osc. strength : 2.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8461 111a -0.3453 3.93
100a -7.4005 112a -0.0600 9.88
101a -7.1981 113a 0.1388 2.53
101a -7.1981 119a 0.7376 1.93
101a -7.1981 121a 0.8541 2.04
102a -7.1573 112a -0.0600 3.51
102a -7.1573 114a 0.1812 5.81
102a -7.1573 115a 0.4286 1.11
102a -7.1573 118a 0.6449 2.24
102a -7.1573 119a 0.7376 21.46

70 singlet∆E (eV): 6.71Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8461 111a -0.3453 2.81
100a -7.4005 112a -0.0600 30.72
101a -7.1981 113a 0.1388 3.28
101a -7.1981 114a 0.1812 1.21
101a -7.1981 119a 0.7376 1.8
101a -7.1981 120a 0.8053 1.09
102a -7.1573 114a 0.1812 1.39
102a -7.1573 119a 0.7376 9.47
102a -7.1573 120a 0.8053 1.55
102a -7.1573 121a 0.8541 7.33

71 singlet∆E (eV): 6.72Osc. strength : 7.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4005 112a -0.0600 4.32
102a -7.1573 112a -0.0600 1.31
102a -7.1573 113a 0.1388 2.19
102a -7.1573 120a 0.8053 5.41
103a -7.1323 112a -0.0600 6.53
103a -7.1323 113a 0.1388 23.2
103a -7.1323 119a 0.7376 7.58
103a -7.1323 120a 0.8053 30.47
103a -7.1323 121a 0.8541 6.33
103a -7.1323 127a 1.4326 1

72 singlet∆E (eV): 6.74Osc. strength : 2.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8461 111a -0.3453 3.23
100a -7.4005 112a -0.0600 1.63
100a -7.4005 113a 0.1388 8.04
100a -7.4005 119a 0.7376 1.47
100a -7.4005 120a 0.8053 1.12
101a -7.1981 112a -0.0600 1.79
101a -7.1981 113a 0.1388 2.19
101a -7.1981 114a 0.1812 10.44
101a -7.1981 115a 0.4286 2.65
101a -7.1981 116a 0.4801 1.98

73 singlet∆E (eV): 6.77Osc. strength : 2.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4005 111a -0.3453 1.21
100a -7.4005 112a -0.0600 2.23
100a -7.4005 114a 0.1812 1.1
100a -7.4005 119a 0.7376 3.14
100a -7.4005 120a 0.8053 6.58
100a -7.4005 121a 0.8541 2.34
101a -7.1981 114a 0.1812 8.15
101a -7.1981 117a 0.5493 1.11
101a -7.1981 119a 0.7376 1.82
101a -7.1981 121a 0.8541 1.08

74 singlet∆E (eV): 6.78Osc. strength : 4.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.1981 113a 0.1388 2.64
102a -7.1573 112a -0.0600 1.73
102a -7.1573 113a 0.1388 3.6
102a -7.1573 114a 0.1812 4.08
102a -7.1573 117a 0.5493 1.91
103a -7.1323 112a -0.0600 3.15
103a -7.1323 113a 0.1388 4.74
103a -7.1323 114a 0.1812 46.99
103a -7.1323 115a 0.4286 5.92
103a -7.1323 117a 0.5493 1.08

75 singlet∆E (eV): 6.78Osc. strength : 2.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4005 112a -0.0600 4.96
101a -7.1981 113a 0.1388 8.85
101a -7.1981 117a 0.5493 1.01
102a -7.1573 112a -0.0600 1.73
102a -7.1573 113a 0.1388 42.88
102a -7.1573 114a 0.1812 4.35
102a -7.1573 115a 0.4286 5.49
102a -7.1573 117a 0.5493 4
102a -7.1573 121a 0.8541 1.53
102a -7.1573 125a 1.1962 1

76 singlet∆E (eV): 6.80Osc. strength : 1.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.8015 105a -2.2755 92.19
94a -9.3415 105a -2.2755 2.18

77 singlet∆E (eV): 6.81Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4005 112a -0.0600 2.47
100a -7.4005 113a 0.1388 8.46
100a -7.4005 119a 0.7376 1.15
100a -7.4005 120a 0.8053 3.08
101a -7.1981 113a 0.1388 5.55
101a -7.1981 114a 0.1812 4.16
101a -7.1981 116a 0.4801 2.2
101a -7.1981 119a 0.7376 2.93
101a -7.1981 120a 0.8053 4.41
101a -7.1981 121a 0.8541 3.23

78 singlet∆E (eV): 6.87Osc. strength : 5.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.1586 109a -0.8953 10.75
98a -8.5377 109a -0.8953 71.87
99a -7.8461 109a -0.8953 1.83
99a -7.8461 110a -0.7372 4.35
100a -7.4005 114a 0.1812 1.08

79 singlet∆E (eV): 6.87Osc. strength : 7.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8461 110a -0.7372 2.39
99a -7.8461 111a -0.3453 1.04
100a -7.4005 113a 0.1388 6.27
100a -7.4005 114a 0.1812 21.76
100a -7.4005 115a 0.4286 1.79
101a -7.1981 113a 0.1388 2.24
101a -7.1981 114a 0.1812 7.74
101a -7.1981 117a 0.5493 2.01
102a -7.1573 114a 0.1812 1.73
104a -7.0250 115a 0.4286 7.18

80 singlet∆E (eV): 6.92Osc. strength : 5.91E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.8015 109a -0.8953 1.23
96a -9.1586 108a -1.5509 1.04
96a -9.1586 109a -0.8953 9.22
97a -8.7455 109a -0.8953 1.74
97a -8.7455 110a -0.7372 1.69
98a -8.5377 109a -0.8953 4.09
98a -8.5377 110a -0.7372 2.66
99a -7.8461 109a -0.8953 9.34
99a -7.8461 110a -0.7372 29.1
99a -7.8461 111a -0.3453 2.15

81 singlet∆E (eV): 6.94Osc. strength : 1.11E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.2904 107a -1.6314 1.17
99a -7.8461 109a -0.8953 1.05
99a -7.8461 110a -0.7372 5.84
100a -7.4005 112a -0.0600 4.59
100a -7.4005 114a 0.1812 1.02
100a -7.4005 117a 0.5493 1.37
101a -7.1981 112a -0.0600 1.46
101a -7.1981 113a 0.1388 1.66
101a -7.1981 120a 0.8053 1.65
101a -7.1981 121a 0.8541 3.48

82 singlet∆E (eV): 6.96Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.2904 107a -1.6314 60.97
95a -9.2904 108a -1.5509 32.09

83 singlet∆E (eV): 6.97Osc. strength : 4.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.1586 107a -1.6314 1.11
96a -9.1586 109a -0.8953 2.02
96a -9.1586 110a -0.7372 1.37
100a -7.4005 113a 0.1388 3.7
100a -7.4005 114a 0.1812 21.14
100a -7.4005 116a 0.4801 1.46
101a -7.1981 113a 0.1388 1.38
101a -7.1981 116a 0.4801 3.96
101a -7.1981 117a 0.5493 7.81
101a -7.1981 119a 0.7376 1.94

84 singlet∆E (eV): 6.98Osc. strength : 9.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.1586 107a -1.6314 12.1
96a -9.1586 108a -1.5509 5.81
96a -9.1586 109a -0.8953 33.52
96a -9.1586 110a -0.7372 13.37
98a -8.5377 109a -0.8953 15.95
99a -7.8461 109a -0.8953 1.27
99a -7.8461 110a -0.7372 3.25
104a -7.0250 115a 0.4286 2.55

85 singlet∆E (eV): 7.00Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4005 112a -0.0600 2.04
100a -7.4005 114a 0.1812 1.65
101a -7.1981 113a 0.1388 5.1
101a -7.1981 115a 0.4286 6.11
101a -7.1981 116a 0.4801 1.32
101a -7.1981 121a 0.8541 1.08
102a -7.1573 112a -0.0600 2.24
102a -7.1573 113a 0.1388 6.62
102a -7.1573 115a 0.4286 6.84
102a -7.1573 116a 0.4801 1.68

86 singlet∆E (eV): 7.01Osc. strength : 6.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4005 113a 0.1388 1.5
100a -7.4005 114a 0.1812 3.62
101a -7.1981 115a 0.4286 1.07
101a -7.1981 116a 0.4801 1.8
102a -7.1573 113a 0.1388 7.78
102a -7.1573 114a 0.1812 1.41
102a -7.1573 115a 0.4286 3.98
102a -7.1573 117a 0.5493 5.58
102a -7.1573 121a 0.8541 2.5
103a -7.1323 113a 0.1388 1.19

87 singlet∆E (eV): 7.02Osc. strength : 7.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4005 114a 0.1812 3.04
101a -7.1981 115a 0.4286 4.48
101a -7.1981 116a 0.4801 1.66
102a -7.1573 115a 0.4286 9.28
102a -7.1573 116a 0.4801 1.54
103a -7.1323 113a 0.1388 5.2
103a -7.1323 114a 0.1812 8.66
103a -7.1323 115a 0.4286 13.04
103a -7.1323 116a 0.4801 11.04
103a -7.1323 118a 0.6449 3.08

88 singlet∆E (eV): 7.03Osc. strength : 4.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.8015 106a -2.0029 1.27
94a -9.3415 108a -1.5509 1.59
96a -9.1586 107a -1.6314 43.77
96a -9.1586 109a -0.8953 25.45
96a -9.1586 110a -0.7372 4.67
97a -8.7455 109a -0.8953 2.26
98a -8.5377 109a -0.8953 1.9
98a -8.5377 110a -0.7372 11.98

89 singlet∆E (eV): 7.04Osc. strength : 1.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.8015 106a -2.0029 47
94a -9.3415 106a -2.0029 1.57
94a -9.3415 108a -1.5509 12.1
96a -9.1586 107a -1.6314 4.37
97a -8.7455 109a -0.8953 22.12
100a -7.4005 113a 0.1388 1.6
104a -7.0250 117a 0.5493 1.75

90 singlet∆E (eV): 7.05Osc. strength : 1.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.3415 108a -1.5509 5.44
96a -9.1586 107a -1.6314 1.14
100a -7.4005 113a 0.1388 2.04
100a -7.4005 114a 0.1812 12.42
100a -7.4005 116a 0.4801 5.12
101a -7.1981 116a 0.4801 19.18
101a -7.1981 117a 0.5493 10.28
101a -7.1981 118a 0.6449 4.36
102a -7.1573 115a 0.4286 3.4
102a -7.1573 116a 0.4801 3.79

91 singlet∆E (eV): 7.05Osc. strength : 2.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.8015 106a -2.0029 40.86
94a -9.3415 107a -1.6314 1.53
94a -9.3415 108a -1.5509 4.36
96a -9.1586 107a -1.6314 1.13
97a -8.7455 109a -0.8953 39.75

92 singlet∆E (eV): 7.06Osc. strength : 4.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.3415 107a -1.6314 7.38
94a -9.3415 108a -1.5509 47.43
97a -8.7455 109a -0.8953 3.81
98a -8.5377 110a -0.7372 1.04
100a -7.4005 113a 0.1388 6.87
100a -7.4005 114a 0.1812 2
101a -7.1981 116a 0.4801 2.63
101a -7.1981 118a 0.6449 3.04
102a -7.1573 116a 0.4801 1.09
104a -7.0250 117a 0.5493 4.5

93 singlet∆E (eV): 7.06Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.8015 106a -2.0029 1.59
94a -9.3415 107a -1.6314 2.28
94a -9.3415 108a -1.5509 12.81
97a -8.7455 109a -0.8953 18.48
98a -8.5377 110a -0.7372 1.16
100a -7.4005 113a 0.1388 19.66
101a -7.1981 113a 0.1388 2.46
101a -7.1981 118a 0.6449 1.7
102a -7.1573 118a 0.6449 1.12
104a -7.0250 116a 0.4801 3.71

94 singlet∆E (eV): 7.08Osc. strength : 3.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.1586 107a -1.6314 21.9
96a -9.1586 110a -0.7372 1.41
97a -8.7455 109a -0.8953 4.72
98a -8.5377 110a -0.7372 60.73
99a -7.8461 110a -0.7372 1.53

95 singlet∆E (eV): 7.08Osc. strength : 4.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.5377 110a -0.7372 1.34
100a -7.4005 116a 0.4801 1.41
102a -7.1573 117a 0.5493 1.74
102a -7.1573 118a 0.6449 2.49
103a -7.1323 112a -0.0600 3.21
103a -7.1323 115a 0.4286 9.88
103a -7.1323 117a 0.5493 27.17
103a -7.1323 118a 0.6449 18.37
103a -7.1323 119a 0.7376 6.08
103a -7.1323 121a 0.8541 5.84

96 singlet∆E (eV): 7.09Osc. strength : 4.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4005 112a -0.0600 2.24
100a -7.4005 113a 0.1388 2.35
100a -7.4005 115a 0.4286 1.23
100a -7.4005 116a 0.4801 2.33
100a -7.4005 117a 0.5493 2.07
100a -7.4005 118a 0.6449 1.19
101a -7.1981 113a 0.1388 1.46
101a -7.1981 115a 0.4286 3.23
101a -7.1981 116a 0.4801 1.9
101a -7.1981 117a 0.5493 28.25

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.1981 117a 0.5493 1.14
102a -7.1573 113a 0.1388 1.36
102a -7.1573 116a 0.4801 3.95
102a -7.1573 118a 0.6449 2.56
103a -7.1323 113a 0.1388 10.78
103a -7.1323 115a 0.4286 11.25
103a -7.1323 116a 0.4801 24.42
103a -7.1323 117a 0.5493 3.39
103a -7.1323 118a 0.6449 14.63
103a -7.1323 120a 0.8053 2.3

98 singlet∆E (eV): 7.12Osc. strength : 1.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.1981 115a 0.4286 13.49
101a -7.1981 116a 0.4801 9.16
101a -7.1981 118a 0.6449 1.51
102a -7.1573 113a 0.1388 1.96
102a -7.1573 115a 0.4286 26
102a -7.1573 116a 0.4801 5.93
102a -7.1573 117a 0.5493 3.13
102a -7.1573 118a 0.6449 14.92
102a -7.1573 123a 1.0411 4.12
103a -7.1323 115a 0.4286 1.67

99 singlet∆E (eV): 7.14Osc. strength : 4.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.1586 107a -1.6314 5.58
96a -9.1586 108a -1.5509 54.8
96a -9.1586 109a -0.8953 8.47
96a -9.1586 110a -0.7372 11.28
97a -8.7455 110a -0.7372 1.4
98a -8.5377 110a -0.7372 6.15
99a -7.8461 112a -0.0600 7.02

100 singlet∆E (eV): 7.15Osc. strength : 2.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2275 105a -2.2755 26.58
96a -9.1586 108a -1.5509 6.1
96a -9.1586 109a -0.8953 1.24
96a -9.1586 110a -0.7372 1.15
99a -7.8461 111a -0.3453 3.69
99a -7.8461 112a -0.0600 45.56
99a -7.8461 113a 0.1388 2.75
99a -7.8461 117a 0.5493 2.35

101 singlet∆E (eV): 7.17Osc. strength : 9.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2275 105a -2.2755 9.74
99a -7.8461 112a -0.0600 4.56
99a -7.8461 115a 0.4286 3
100a -7.4005 114a 0.1812 1.14
100a -7.4005 115a 0.4286 7.18
100a -7.4005 116a 0.4801 5.51
100a -7.4005 117a 0.5493 1.92
100a -7.4005 118a 0.6449 4.23
101a -7.1981 115a 0.4286 6.41
101a -7.1981 118a 0.6449 7.23

102 singlet∆E (eV): 7.17Osc. strength : 4.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2275 105a -2.2755 52.89
96a -9.1586 108a -1.5509 1.15
99a -7.8461 111a -0.3453 1.71
99a -7.8461 112a -0.0600 13
99a -7.8461 113a 0.1388 1.36
99a -7.8461 117a 0.5493 1.01
100a -7.4005 115a 0.4286 2.69
100a -7.4005 116a 0.4801 3.97
100a -7.4005 117a 0.5493 1.09
101a -7.1981 115a 0.4286 1.26

103 singlet∆E (eV): 7.20Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8461 115a 0.4286 1.64
100a -7.4005 114a 0.1812 5.3
100a -7.4005 115a 0.4286 9.42
100a -7.4005 116a 0.4801 5.18
100a -7.4005 117a 0.5493 2.33
101a -7.1981 114a 0.1812 1.21
101a -7.1981 115a 0.4286 4.02
101a -7.1981 116a 0.4801 4.01
101a -7.1981 117a 0.5493 6.53
101a -7.1981 118a 0.6449 13.53

104 singlet∆E (eV): 7.21Osc. strength : 9.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7455 110a -0.7372 1.58
99a -7.8461 115a 0.4286 2.1
100a -7.4005 115a 0.4286 1.19
101a -7.1981 114a 0.1812 2.53
101a -7.1981 116a 0.4801 3.41
101a -7.1981 117a 0.5493 1.44
101a -7.1981 122a 0.9218 4.7
102a -7.1573 113a 0.1388 1.14
102a -7.1573 114a 0.1812 4.03
102a -7.1573 116a 0.4801 15.95

105 singlet∆E (eV): 7.22Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.1586 108a -1.5509 3.16
96a -9.1586 110a -0.7372 2.49
97a -8.7455 110a -0.7372 16.36
99a -7.8461 113a 0.1388 5.58
99a -7.8461 115a 0.4286 3.9
99a -7.8461 117a 0.5493 1.05
100a -7.4005 114a 0.1812 2.12
100a -7.4005 116a 0.4801 1.47
101a -7.1981 115a 0.4286 3.48
101a -7.1981 116a 0.4801 5.65

106 singlet∆E (eV): 7.22Osc. strength : 2.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7455 110a -0.7372 5.95
99a -7.8461 111a -0.3453 2.85
99a -7.8461 113a 0.1388 1.41
99a -7.8461 115a 0.4286 43
99a -7.8461 116a 0.4801 1.77
99a -7.8461 117a 0.5493 2.01
99a -7.8461 118a 0.6449 2.53
99a -7.8461 119a 0.7376 3.54
99a -7.8461 121a 0.8541 1.36
99a -7.8461 123a 1.0411 2.4

107 singlet∆E (eV): 7.23Osc. strength : 4.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.1586 108a -1.5509 4.1
96a -9.1586 110a -0.7372 4.49
97a -8.7455 110a -0.7372 40.05
99a -7.8461 110a -0.7372 1.02
99a -7.8461 111a -0.3453 1.15
99a -7.8461 115a 0.4286 2.11
101a -7.1981 116a 0.4801 6.34
102a -7.1573 116a 0.4801 2.7
102a -7.1573 118a 0.6449 4.15
104a -7.0250 116a 0.4801 1.87

108 singlet∆E (eV): 7.24Osc. strength : 4.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.1573 115a 0.4286 2.84
102a -7.1573 116a 0.4801 2.77
102a -7.1573 117a 0.5493 5.35
102a -7.1573 118a 0.6449 2.18
103a -7.1323 113a 0.1388 1.58
103a -7.1323 114a 0.1812 1.05
103a -7.1323 115a 0.4286 21.44
103a -7.1323 116a 0.4801 7.08
103a -7.1323 117a 0.5493 36.77
103a -7.1323 118a 0.6449 6.23

109 singlet∆E (eV): 7.25Osc. strength : 3.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.1586 110a -0.7372 1.88
97a -8.7455 110a -0.7372 11.59
99a -7.8461 111a -0.3453 4.53
99a -7.8461 112a -0.0600 7.74
99a -7.8461 113a 0.1388 49.96
99a -7.8461 114a 0.1812 1.07
99a -7.8461 115a 0.4286 1.68
99a -7.8461 116a 0.4801 3.11
99a -7.8461 117a 0.5493 2.33
100a -7.4005 116a 0.4801 1.19

110 singlet∆E (eV): 7.25Osc. strength : 2.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.1586 107a -1.6314 4.14
96a -9.1586 108a -1.5509 19.08
96a -9.1586 110a -0.7372 48.22
97a -8.7455 110a -0.7372 8.57
98a -8.5377 110a -0.7372 5.52
99a -7.8461 112a -0.0600 1.53
99a -7.8461 113a 0.1388 6.06

111 singlet∆E (eV): 7.26Osc. strength : 9.41E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7455 110a -0.7372 4.08
99a -7.8461 111a -0.3453 1.94
99a -7.8461 113a 0.1388 3.08
99a -7.8461 115a 0.4286 7.88
100a -7.4005 115a 0.4286 2.75
100a -7.4005 116a 0.4801 11.02
100a -7.4005 117a 0.5493 4.43
101a -7.1981 118a 0.6449 13.72
101a -7.1981 119a 0.7376 1.78
101a -7.1981 122a 0.9218 6.9

112 singlet∆E (eV): 7.29Osc. strength : 1.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.1981 115a 0.4286 2.34
101a -7.1981 116a 0.4801 4.53
101a -7.1981 117a 0.5493 7.06
101a -7.1981 118a 0.6449 3.09
102a -7.1573 115a 0.4286 10.6
102a -7.1573 116a 0.4801 22.85
102a -7.1573 117a 0.5493 27.73
102a -7.1573 118a 0.6449 3.8
102a -7.1573 120a 0.8053 1.51
102a -7.1573 122a 0.9218 1.11

113 singlet∆E (eV): 7.30Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4005 116a 0.4801 1.07
100a -7.4005 117a 0.5493 3.33
101a -7.1981 122a 0.9218 2.36
102a -7.1573 113a 0.1388 1.95
102a -7.1573 118a 0.6449 2.51
102a -7.1573 119a 0.7376 7.78
102a -7.1573 121a 0.8541 4.37
102a -7.1573 122a 0.9218 45.51
102a -7.1573 123a 1.0411 3.33
102a -7.1573 131a 1.7117 1.98

114 singlet∆E (eV): 7.32Osc. strength : 3.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.5374 105a -2.2755 1.64
91a -10.4603 105a -2.2755 13.59
92a -10.2275 106a -2.0029 2.48
100a -7.4005 115a 0.4286 10.29
100a -7.4005 116a 0.4801 5.48
100a -7.4005 117a 0.5493 14.84
101a -7.1981 116a 0.4801 4.15
101a -7.1981 117a 0.5493 1.44
101a -7.1981 118a 0.6449 8.74
101a -7.1981 119a 0.7376 1.91

115 singlet∆E (eV): 7.33Osc. strength : 6.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7038 105a -2.2755 2.29
90a -10.5374 105a -2.2755 2.18
91a -10.4603 105a -2.2755 31.2
92a -10.2275 106a -2.0029 5.94
100a -7.4005 113a 0.1388 1.29
100a -7.4005 116a 0.4801 7.48
101a -7.1981 116a 0.4801 2.93
101a -7.1981 118a 0.6449 2.45
101a -7.1981 119a 0.7376 5.76
101a -7.1981 121a 0.8541 4.27

116 singlet∆E (eV): 7.34Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.5374 105a -2.2755 1.09
91a -10.4603 105a -2.2755 13.69
92a -10.2275 106a -2.0029 2.21
100a -7.4005 116a 0.4801 1.98
100a -7.4005 117a 0.5493 8.39
100a -7.4005 118a 0.6449 1.01
101a -7.1981 116a 0.4801 1.21
101a -7.1981 117a 0.5493 1.66
102a -7.1573 116a 0.4801 3.1
102a -7.1573 117a 0.5493 1.01

117 singlet∆E (eV): 7.34Osc. strength : 3.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.4603 105a -2.2755 9.07
92a -10.2275 106a -2.0029 1.16
99a -7.8461 115a 0.4286 1.55
100a -7.4005 113a 0.1388 1.27
100a -7.4005 115a 0.4286 23.75
100a -7.4005 118a 0.6449 2.01
100a -7.4005 121a 0.8541 2.35
100a -7.4005 122a 0.9218 1.91
101a -7.1981 119a 0.7376 13.15
101a -7.1981 121a 0.8541 5.42

118 singlet∆E (eV): 7.36Osc. strength : 3.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.4603 105a -2.2755 1.27
98a -8.5377 111a -0.3453 10.96
99a -7.8461 114a 0.1812 2.32
100a -7.4005 116a 0.4801 2.86
100a -7.4005 117a 0.5493 15.36
101a -7.1981 116a 0.4801 1.05
101a -7.1981 117a 0.5493 2.36
101a -7.1981 119a 0.7376 1.17
101a -7.1981 121a 0.8541 1.2
101a -7.1981 123a 1.0411 1.33

119 singlet∆E (eV): 7.37Osc. strength : 3.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7455 112a -0.0600 1.68
98a -8.5377 111a -0.3453 59.85
99a -7.8461 114a 0.1812 6.08
100a -7.4005 116a 0.4801 1.81
100a -7.4005 117a 0.5493 9.08
101a -7.1981 118a 0.6449 2.61
104a -7.0250 119a 0.7376 1.39
104a -7.0250 124a 1.1000 1.79

120 singlet∆E (eV): 7.39Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8461 114a 0.1812 8.27
100a -7.4005 118a 0.6449 25.45
100a -7.4005 119a 0.7376 3.83
100a -7.4005 121a 0.8541 2.88
101a -7.1981 117a 0.5493 1.83
101a -7.1981 118a 0.6449 5.57
101a -7.1981 120a 0.8053 1.64
102a -7.1573 117a 0.5493 1.03
102a -7.1573 122a 0.9218 2.41
104a -7.0250 119a 0.7376 5.28

121 singlet∆E (eV): 7.40Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2275 106a -2.0029 1.06
98a -8.5377 111a -0.3453 10.24
99a -7.8461 113a 0.1388 1.77
99a -7.8461 114a 0.1812 57.84
99a -7.8461 117a 0.5493 2.38
99a -7.8461 118a 0.6449 1.2
100a -7.4005 118a 0.6449 7.54

122 singlet∆E (eV): 7.41Osc. strength : 4.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7038 105a -2.2755 1.88
91a -10.4603 105a -2.2755 10.92
92a -10.2275 106a -2.0029 78.86
99a -7.8461 114a 0.1812 1.05

123 singlet∆E (eV): 7.43Osc. strength : 4.93E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4005 115a 0.4286 2.83
100a -7.4005 116a 0.4801 11.16
100a -7.4005 117a 0.5493 1
100a -7.4005 118a 0.6449 1.62
100a -7.4005 119a 0.7376 2.18
100a -7.4005 122a 0.9218 2.39
101a -7.1981 121a 0.8541 1.37
101a -7.1981 122a 0.9218 17.04
101a -7.1981 123a 1.0411 1.79
102a -7.1573 115a 0.4286 1.62

124 singlet∆E (eV): 7.44Osc. strength : 1.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4005 116a 0.4801 2.01
100a -7.4005 118a 0.6449 1.09
101a -7.1981 119a 0.7376 3.52
101a -7.1981 121a 0.8541 3.77
101a -7.1981 122a 0.9218 2.27
101a -7.1981 123a 1.0411 1.16
102a -7.1573 117a 0.5493 1.25
102a -7.1573 122a 0.9218 3.91
102a -7.1573 123a 1.0411 1.76
102a -7.1573 124a 1.1000 1.93

125 singlet∆E (eV): 7.44Osc. strength : 2.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4005 116a 0.4801 2.52
100a -7.4005 118a 0.6449 1.59
101a -7.1981 115a 0.4286 1.37
101a -7.1981 119a 0.7376 4.26
101a -7.1981 121a 0.8541 4.93
101a -7.1981 122a 0.9218 5.04
101a -7.1981 123a 1.0411 1.98
102a -7.1573 115a 0.4286 3.51
102a -7.1573 118a 0.6449 1.85
102a -7.1573 119a 0.7376 20.17

126 singlet∆E (eV): 7.46Osc. strength : 5.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4005 119a 0.7376 3.4
101a -7.1981 119a 0.7376 15.9
101a -7.1981 120a 0.8053 6.08
101a -7.1981 121a 0.8541 9.38
101a -7.1981 122a 0.9218 1.5
104a -7.0250 118a 0.6449 1.46
104a -7.0250 119a 0.7376 15.74
104a -7.0250 120a 0.8053 12.46
104a -7.0250 121a 0.8541 20.48
104a -7.0250 123a 1.0411 1.38

127 singlet∆E (eV): 7.48Osc. strength : 2.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.8015 107a -1.6314 1.49
97a -8.7455 111a -0.3453 1.26
100a -7.4005 116a 0.4801 1.64
100a -7.4005 118a 0.6449 13.12
100a -7.4005 119a 0.7376 5.97
100a -7.4005 120a 0.8053 1.88
100a -7.4005 121a 0.8541 2.57
101a -7.1981 115a 0.4286 2.26
101a -7.1981 121a 0.8541 5.52
101a -7.1981 122a 0.9218 6.32

128 singlet∆E (eV): 7.51Osc. strength : 2.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.5374 105a -2.2755 2.13
93a -9.8015 107a -1.6314 1.16
97a -8.7455 111a -0.3453 1.99
100a -7.4005 115a 0.4286 3.74
100a -7.4005 116a 0.4801 1.25
100a -7.4005 117a 0.5493 10.48
100a -7.4005 119a 0.7376 1.94
100a -7.4005 121a 0.8541 2.76
100a -7.4005 122a 0.9218 2.45
101a -7.1981 123a 1.0411 4.83

129 singlet∆E (eV): 7.52Osc. strength : 6.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.5374 105a -2.2755 4.95
97a -8.7455 111a -0.3453 60.01
98a -8.5377 112a -0.0600 12.46
98a -8.5377 113a 0.1388 1.26
98a -8.5377 114a 0.1812 1.1
99a -7.8461 114a 0.1812 1.17
100a -7.4005 116a 0.4801 1.04
101a -7.1981 122a 0.9218 2.76

130 singlet∆E (eV): 7.52Osc. strength : 7.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.5374 105a -2.2755 3.54
91a -10.4603 106a -2.0029 2.44
93a -9.8015 107a -1.6314 71.98
94a -9.3415 107a -1.6314 2.4
94a -9.3415 109a -0.8953 7.37
104a -7.0250 123a 1.0411 1

131 singlet∆E (eV): 7.53Osc. strength : 2.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.5374 105a -2.2755 46.15
90a -10.5374 106a -2.0029 4.55
91a -10.4603 105a -2.2755 1.41
91a -10.4603 106a -2.0029 14.33
93a -9.8015 107a -1.6314 10.11
94a -9.3415 109a -0.8953 4.03
97a -8.7455 111a -0.3453 3.03
101a -7.1981 123a 1.0411 1.37
104a -7.0250 124a 1.1000 1.26

132 singlet∆E (eV): 7.54Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7038 105a -2.2755 1.32
91a -10.4603 106a -2.0029 9.12
92a -10.2275 109a -0.8953 1.5
93a -9.8015 107a -1.6314 2.26
94a -9.3415 109a -0.8953 69.37
101a -7.1981 120a 0.8053 2.54
101a -7.1981 121a 0.8541 1.04

133 singlet∆E (eV): 7.56Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.5374 105a -2.2755 1.57
91a -10.4603 106a -2.0029 2.67
94a -9.3415 109a -0.8953 3.13
100a -7.4005 118a 0.6449 10.48
100a -7.4005 122a 0.9218 1.52
101a -7.1981 119a 0.7376 1.48
101a -7.1981 120a 0.8053 16.73
101a -7.1981 121a 0.8541 8.39
101a -7.1981 122a 0.9218 3.49
101a -7.1981 123a 1.0411 5.62

134 singlet∆E (eV): 7.56Osc. strength : 7.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.4603 106a -2.0029 2.32
100a -7.4005 117a 0.5493 1.95
100a -7.4005 119a 0.7376 3.65
100a -7.4005 120a 0.8053 1.21
100a -7.4005 121a 0.8541 8.14
100a -7.4005 124a 1.1000 1.14
100a -7.4005 125a 1.1962 2.28
101a -7.1981 118a 0.6449 1.08
101a -7.1981 119a 0.7376 1.76
101a -7.1981 120a 0.8053 3.64

135 singlet∆E (eV): 7.57Osc. strength : 2.52E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.1573 119a 0.7376 3.01
102a -7.1573 120a 0.8053 1.35
102a -7.1573 121a 0.8541 1.92
102a -7.1573 124a 1.1000 1.53
103a -7.1323 115a 0.4286 1.44
103a -7.1323 117a 0.5493 3.62
103a -7.1323 118a 0.6449 2.77
103a -7.1323 119a 0.7376 25.08
103a -7.1323 120a 0.8053 13.38
103a -7.1323 121a 0.8541 18.27

136 singlet∆E (eV): 7.58Osc. strength : 2.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7038 105a -2.2755 1.14
89a -10.7038 106a -2.0029 2.18
90a -10.5374 105a -2.2755 13.78
91a -10.4603 106a -2.0029 42.37
92a -10.2275 106a -2.0029 1.3
94a -9.3415 109a -0.8953 6.38
100a -7.4005 118a 0.6449 1.08
101a -7.1981 120a 0.8053 6.5
102a -7.1573 123a 1.0411 4.11
104a -7.0250 123a 1.0411 1.46

137 singlet∆E (eV): 7.59Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7038 106a -2.0029 1.12
90a -10.5374 105a -2.2755 2.37
91a -10.4603 106a -2.0029 12.44
101a -7.1981 119a 0.7376 1.66
101a -7.1981 120a 0.8053 20.65
101a -7.1981 121a 0.8541 3.97
102a -7.1573 118a 0.6449 3.46
102a -7.1573 120a 0.8053 2.86
102a -7.1573 121a 0.8541 4.75
102a -7.1573 122a 0.9218 3.49

138 singlet∆E (eV): 7.60Osc. strength : 6.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4005 122a 0.9218 5.09
100a -7.4005 125a 1.1962 1.45
101a -7.1981 121a 0.8541 2.24
101a -7.1981 122a 0.9218 2.92
101a -7.1981 123a 1.0411 9.84
101a -7.1981 125a 1.1962 2.28
102a -7.1573 119a 0.7376 1.27
102a -7.1573 120a 0.8053 20.9
102a -7.1573 121a 0.8541 5.38
102a -7.1573 122a 0.9218 1.02

139 singlet∆E (eV): 7.60Osc. strength : 5.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.8015 108a -1.5509 1.14
102a -7.1573 121a 0.8541 3.84
102a -7.1573 123a 1.0411 2.53
102a -7.1573 124a 1.1000 1.54
103a -7.1323 118a 0.6449 4.2
103a -7.1323 120a 0.8053 7.11
103a -7.1323 121a 0.8541 17.58
103a -7.1323 122a 0.9218 5.77
103a -7.1323 123a 1.0411 13.2
103a -7.1323 124a 1.1000 15.72

140 singlet∆E (eV): 7.61Osc. strength : 1.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4005 119a 0.7376 1.46
100a -7.4005 120a 0.8053 2.45
101a -7.1981 118a 0.6449 1.56
101a -7.1981 119a 0.7376 1.59
101a -7.1981 120a 0.8053 10.56
101a -7.1981 122a 0.9218 4.17
101a -7.1981 123a 1.0411 4.94
102a -7.1573 118a 0.6449 5.23
102a -7.1573 119a 0.7376 4.61
102a -7.1573 120a 0.8053 15.73

141 singlet∆E (eV): 7.62Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.8015 108a -1.5509 23.26
93a -9.8015 109a -0.8953 1.24
94a -9.3415 109a -0.8953 1.04
95a -9.2904 109a -0.8953 35.77
99a -7.8461 116a 0.4801 3.18
100a -7.4005 118a 0.6449 1.14
100a -7.4005 120a 0.8053 1.85
101a -7.1981 123a 1.0411 2.23
101a -7.1981 124a 1.1000 2.34
102a -7.1573 120a 0.8053 2.36

142 singlet∆E (eV): 7.63Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.8015 108a -1.5509 15.64
94a -9.3415 110a -0.7372 2.07
95a -9.2904 109a -0.8953 5.7
97a -8.7455 111a -0.3453 1.65
99a -7.8461 116a 0.4801 16.69
99a -7.8461 117a 0.5493 4.95
100a -7.4005 120a 0.8053 1.51
100a -7.4005 121a 0.8541 3.06
100a -7.4005 124a 1.1000 1.18
101a -7.1981 123a 1.0411 4.05

143 singlet∆E (eV): 7.64Osc. strength : 9.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7038 105a -2.2755 1.61
93a -9.8015 108a -1.5509 5.82
95a -9.2904 109a -0.8953 10.47
99a -7.8461 116a 0.4801 20.13
99a -7.8461 117a 0.5493 5.13
99a -7.8461 121a 0.8541 1.31
100a -7.4005 118a 0.6449 1.8
100a -7.4005 119a 0.7376 1.75
100a -7.4005 120a 0.8053 3.42
100a -7.4005 121a 0.8541 6.69

144 singlet∆E (eV): 7.65Osc. strength : 3.46E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7038 105a -2.2755 1.12
93a -9.8015 108a -1.5509 20.39
94a -9.3415 110a -0.7372 1.28
95a -9.2904 109a -0.8953 20.36
99a -7.8461 117a 0.5493 1.54
100a -7.4005 117a 0.5493 1.13
100a -7.4005 119a 0.7376 4.58
100a -7.4005 121a 0.8541 3.97
100a -7.4005 123a 1.0411 1.22
100a -7.4005 124a 1.1000 1.4

145 singlet∆E (eV): 7.65Osc. strength : 3.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.5374 106a -2.0029 1.06
93a -9.8015 108a -1.5509 12.46
95a -9.2904 109a -0.8953 9.47
99a -7.8461 116a 0.4801 21.09
99a -7.8461 117a 0.5493 7.31
99a -7.8461 121a 0.8541 1.03
100a -7.4005 119a 0.7376 2.49
100a -7.4005 122a 0.9218 1.94
101a -7.1981 124a 1.1000 1.15
101a -7.1981 125a 1.1962 1.05

146 singlet∆E (eV): 7.67Osc. strength : 5.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7038 105a -2.2755 1.28
93a -9.8015 108a -1.5509 5.22
99a -7.8461 116a 0.4801 4.4
100a -7.4005 119a 0.7376 1.52
100a -7.4005 124a 1.1000 1.19
101a -7.1981 124a 1.1000 1.27
101a -7.1981 125a 1.1962 8.26
102a -7.1573 123a 1.0411 2.98
103a -7.1323 119a 0.7376 1.9
103a -7.1323 123a 1.0411 24.98

147 singlet∆E (eV): 7.68Osc. strength : 2.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7038 105a -2.2755 27.2
90a -10.5374 106a -2.0029 3.29
91a -10.4603 105a -2.2755 2.07
93a -9.8015 108a -1.5509 2.41
94a -9.3415 110a -0.7372 15.37
95a -9.2904 109a -0.8953 1.02
99a -7.8461 117a 0.5493 3.12
100a -7.4005 119a 0.7376 4.79
100a -7.4005 120a 0.8053 2.86
100a -7.4005 122a 0.9218 7.59

148 singlet∆E (eV): 7.69Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7038 105a -2.2755 15.72
90a -10.5374 106a -2.0029 1.96
91a -10.4603 105a -2.2755 1.33
95a -9.2904 109a -0.8953 1.08
99a -7.8461 116a 0.4801 1.67
100a -7.4005 117a 0.5493 1.09
100a -7.4005 119a 0.7376 11.41
100a -7.4005 120a 0.8053 14.03
101a -7.1981 120a 0.8053 4.42
101a -7.1981 123a 1.0411 11

149 singlet∆E (eV): 7.69Osc. strength : 6.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7038 105a -2.2755 10.25
90a -10.5374 106a -2.0029 3.61
92a -10.2275 110a -0.7372 1.02
94a -9.3415 110a -0.7372 34.32
95a -9.2904 109a -0.8953 1.32
99a -7.8461 112a -0.0600 1.99
99a -7.8461 115a 0.4286 1.56
99a -7.8461 116a 0.4801 2.77
99a -7.8461 117a 0.5493 16.37
99a -7.8461 118a 0.6449 2.16

150 singlet∆E (eV): 7.70Osc. strength : 7.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7038 105a -2.2755 6.65
90a -10.5374 106a -2.0029 1.08
94a -9.3415 110a -0.7372 6.98
100a -7.4005 119a 0.7376 3.32
100a -7.4005 120a 0.8053 2.12
100a -7.4005 121a 0.8541 1.15
100a -7.4005 122a 0.9218 34.94
100a -7.4005 125a 1.1962 1.58
101a -7.1981 121a 0.8541 3
101a -7.1981 123a 1.0411 2.22

151 singlet∆E (eV): 7.70Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.3415 110a -0.7372 30.6
99a -7.8461 112a -0.0600 2.63
99a -7.8461 113a 0.1388 1.41
99a -7.8461 114a 0.1812 2.83
99a -7.8461 115a 0.4286 2.54
99a -7.8461 116a 0.4801 7.6
99a -7.8461 117a 0.5493 30.05
99a -7.8461 118a 0.6449 3.99
99a -7.8461 120a 0.8053 1.55
100a -7.4005 120a 0.8053 2.21

152 singlet∆E (eV): 7.72Osc. strength : 9.26E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4005 117a 0.5493 1.14
100a -7.4005 118a 0.6449 4.85
100a -7.4005 119a 0.7376 8.58
100a -7.4005 120a 0.8053 10.52
100a -7.4005 122a 0.9218 8.41
100a -7.4005 124a 1.1000 5.86
101a -7.1981 121a 0.8541 1.13
101a -7.1981 122a 0.9218 2.7
101a -7.1981 123a 1.0411 1.03
101a -7.1981 124a 1.1000 18.33

153 singlet∆E (eV): 7.74Osc. strength : 9.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7038 105a -2.2755 4.31
90a -10.5374 106a -2.0029 6.49
90a -10.5374 108a -1.5509 1.29
92a -10.2275 108a -1.5509 1.01
94a -9.3415 110a -0.7372 1.35
97a -8.7455 111a -0.3453 2.81
98a -8.5377 112a -0.0600 10.84
100a -7.4005 120a 0.8053 5.56
100a -7.4005 123a 1.0411 9.77
100a -7.4005 127a 1.4326 1.19

154 singlet∆E (eV): 7.74Osc. strength : 2.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7038 105a -2.2755 2.13
98a -8.5377 112a -0.0600 1.42
100a -7.4005 117a 0.5493 1.51
100a -7.4005 119a 0.7376 9.58
100a -7.4005 120a 0.8053 14.25
100a -7.4005 121a 0.8541 26.91
100a -7.4005 122a 0.9218 1.21
100a -7.4005 123a 1.0411 2.4
101a -7.1981 119a 0.7376 2.42
101a -7.1981 120a 0.8053 2.68

155 singlet∆E (eV): 7.75Osc. strength : 2.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7038 106a -2.0029 1.46
90a -10.5374 106a -2.0029 16.21
98a -8.5377 112a -0.0600 3.73
100a -7.4005 120a 0.8053 4.28
100a -7.4005 121a 0.8541 3.53
100a -7.4005 123a 1.0411 1.13
101a -7.1981 125a 1.1962 8.08
102a -7.1573 117a 0.5493 1.87
102a -7.1573 123a 1.0411 1.04
102a -7.1573 124a 1.1000 2.2

156 singlet∆E (eV): 7.75Osc. strength : 2.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7038 105a -2.2755 1.08
89a -10.7038 106a -2.0029 1.33
90a -10.5374 106a -2.0029 23.69
92a -10.2275 107a -1.6314 2.72
98a -8.5377 112a -0.0600 6.95
100a -7.4005 119a 0.7376 1.35
100a -7.4005 123a 1.0411 2.54
100a -7.4005 124a 1.1000 1.91
101a -7.1981 124a 1.1000 4.18
101a -7.1981 125a 1.1962 2.14

157 singlet∆E (eV): 7.77Osc. strength : 3.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7038 105a -2.2755 1.16
90a -10.5374 106a -2.0029 1.22
90a -10.5374 107a -1.6314 1.24
90a -10.5374 108a -1.5509 2.31
92a -10.2275 107a -1.6314 5.03
92a -10.2275 108a -1.5509 2.96
97a -8.7455 111a -0.3453 1.11
98a -8.5377 112a -0.0600 3.66
100a -7.4005 120a 0.8053 4.03
100a -7.4005 122a 0.9218 4.02

158 singlet∆E (eV): 7.79Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7038 105a -2.2755 2.6
90a -10.5374 106a -2.0029 15.67
97a -8.7455 111a -0.3453 5.01
97a -8.7455 112a -0.0600 1.79
98a -8.5377 112a -0.0600 34.65
98a -8.5377 114a 0.1812 4.25
100a -7.4005 121a 0.8541 2.38
100a -7.4005 124a 1.1000 1.05
102a -7.1573 124a 1.1000 1.3
103a -7.1323 124a 1.1000 1.22

159 singlet∆E (eV): 7.80Osc. strength : 3.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7038 106a -2.0029 2.62
92a -10.2275 107a -1.6314 4.06
102a -7.1573 124a 1.1000 1.57
102a -7.1573 127a 1.4326 3.14
103a -7.1323 120a 0.8053 1.99
103a -7.1323 123a 1.0411 1.25
103a -7.1323 124a 1.1000 12.88
103a -7.1323 125a 1.1962 7.59
103a -7.1323 127a 1.4326 34.88
103a -7.1323 128a 1.5658 1.93

160 singlet∆E (eV): 7.81Osc. strength : 5.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7038 105a -2.2755 1.28
89a -10.7038 106a -2.0029 18.82
89a -10.7038 107a -1.6314 1.46
90a -10.5374 106a -2.0029 2.97
91a -10.4603 106a -2.0029 1.22
91a -10.4603 107a -1.6314 5.18
92a -10.2275 107a -1.6314 13.41
92a -10.2275 110a -0.7372 2.63
95a -9.2904 110a -0.7372 10.2
100a -7.4005 123a 1.0411 1.94

161 singlet∆E (eV): 7.82Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.2904 110a -0.7372 3.36
98a -8.5377 112a -0.0600 2.03
100a -7.4005 123a 1.0411 10.53
101a -7.1981 123a 1.0411 2.04
101a -7.1981 124a 1.1000 10
101a -7.1981 126a 1.4261 3.13
101a -7.1981 131a 1.7117 1.77
102a -7.1573 121a 0.8541 1.25
102a -7.1573 123a 1.0411 2.33
102a -7.1573 124a 1.1000 16.27

162 singlet∆E (eV): 7.83Osc. strength : 3.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2275 110a -0.7372 1.39
95a -9.2904 110a -0.7372 23.48
100a -7.4005 123a 1.0411 8.85
102a -7.1573 121a 0.8541 1.51
102a -7.1573 124a 1.1000 2.89
102a -7.1573 125a 1.1962 6.7
102a -7.1573 126a 1.4261 2.07
103a -7.1323 123a 1.0411 1.14
103a -7.1323 124a 1.1000 4.66
103a -7.1323 125a 1.1962 5.82

163 singlet∆E (eV): 7.84Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2275 107a -1.6314 1.89
95a -9.2904 110a -0.7372 11.82
100a -7.4005 123a 1.0411 2.85
100a -7.4005 124a 1.1000 1.39
100a -7.4005 125a 1.1962 1.59
102a -7.1573 124a 1.1000 15.09
102a -7.1573 126a 1.4261 6.35
103a -7.1323 121a 0.8541 2.46
103a -7.1323 123a 1.0411 4.39
103a -7.1323 125a 1.1962 11.91

164 singlet∆E (eV): 7.84Osc. strength : 8.48E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7038 106a -2.0029 1.1
90a -10.5374 109a -0.8953 6.69
91a -10.4603 109a -0.8953 4.71
92a -10.2275 108a -1.5509 3.05
92a -10.2275 109a -0.8953 59.51
94a -9.3415 109a -0.8953 2.09
95a -9.2904 109a -0.8953 2.32
96a -9.1586 109a -0.8953 1.51
99a -7.8461 115a 0.4286 1.29
99a -7.8461 118a 0.6449 3.54

165 singlet∆E (eV): 7.84Osc. strength : 7.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.4603 107a -1.6314 1.78
92a -10.2275 110a -0.7372 1.1
93a -9.8015 110a -0.7372 1.07
95a -9.2904 110a -0.7372 29.67
102a -7.1573 125a 1.1962 2.59
103a -7.1323 121a 0.8541 2.38
103a -7.1323 123a 1.0411 3.38
103a -7.1323 124a 1.1000 2.41
103a -7.1323 125a 1.1962 14.09
103a -7.1323 126a 1.4261 4.26

166 singlet∆E (eV): 7.87Osc. strength : 2.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2275 109a -0.8953 7.74
99a -7.8461 115a 0.4286 10.17
99a -7.8461 117a 0.5493 1.77
99a -7.8461 118a 0.6449 32.47
99a -7.8461 119a 0.7376 6.88
99a -7.8461 120a 0.8053 1.95
99a -7.8461 121a 0.8541 4.7
99a -7.8461 123a 1.0411 2.35
102a -7.1573 127a 1.4326 1.49
102a -7.1573 128a 1.5658 3.31

167 singlet∆E (eV): 7.87Osc. strength : 4.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7038 106a -2.0029 1.58
92a -10.2275 109a -0.8953 1.32
99a -7.8461 115a 0.4286 1.8
99a -7.8461 118a 0.6449 6.5
99a -7.8461 119a 0.7376 1.11
102a -7.1573 121a 0.8541 2.05
102a -7.1573 122a 0.9218 3.24
102a -7.1573 124a 1.1000 1.36
102a -7.1573 125a 1.1962 1.74
102a -7.1573 126a 1.4261 5.36

168 singlet∆E (eV): 7.88Osc. strength : 4.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7038 106a -2.0029 8.48
90a -10.5374 106a -2.0029 1.02
91a -10.4603 107a -1.6314 3.01
92a -10.2275 107a -1.6314 5.56
92a -10.2275 108a -1.5509 4.58
92a -10.2275 110a -0.7372 4.36
100a -7.4005 123a 1.0411 5.34
100a -7.4005 124a 1.1000 1.24
100a -7.4005 125a 1.1962 1.59
101a -7.1981 128a 1.5658 7.21

169 singlet∆E (eV): 7.88Osc. strength : 2.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7038 106a -2.0029 4.12
89a -10.7038 107a -1.6314 1.52
90a -10.5374 106a -2.0029 1.37
91a -10.4603 107a -1.6314 5.47
92a -10.2275 107a -1.6314 7.74
92a -10.2275 108a -1.5509 6.24
92a -10.2275 109a -0.8953 1.03
92a -10.2275 110a -0.7372 3.85
95a -9.2904 110a -0.7372 4.03
98a -8.5377 112a -0.0600 1.04

170 singlet∆E (eV): 7.89Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7038 106a -2.0029 14.28
92a -10.2275 107a -1.6314 6.24
97a -8.7455 112a -0.0600 5.88
98a -8.5377 113a 0.1388 1.52
98a -8.5377 114a 0.1812 2.13
100a -7.4005 124a 1.1000 23.73
100a -7.4005 125a 1.1962 1.56
101a -7.1981 124a 1.1000 5.55
101a -7.1981 125a 1.1962 1.09
101a -7.1981 129a 1.6083 3.27

171 singlet∆E (eV): 7.91Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7038 106a -2.0029 4.56
90a -10.5374 108a -1.5509 2.46
92a -10.2275 107a -1.6314 12.69
92a -10.2275 108a -1.5509 3.27
92a -10.2275 110a -0.7372 1.27
93a -9.8015 109a -0.8953 1.09
99a -7.8461 118a 0.6449 1.54
100a -7.4005 124a 1.1000 9.84
101a -7.1981 124a 1.1000 7.09
101a -7.1981 128a 1.5658 4.72

172 singlet∆E (eV): 7.91Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7038 106a -2.0029 5.96
92a -10.2275 107a -1.6314 7.32
92a -10.2275 110a -0.7372 2.31
97a -8.7455 111a -0.3453 1.57
97a -8.7455 112a -0.0600 16.88
98a -8.5377 111a -0.3453 1.14
98a -8.5377 112a -0.0600 3.25
98a -8.5377 113a 0.1388 3.57
98a -8.5377 114a 0.1812 8.28
98a -8.5377 116a 0.4801 1.96

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7038 106a -2.0029 1.8
92a -10.2275 107a -1.6314 1.06
97a -8.7455 112a -0.0600 2.75
99a -7.8461 118a 0.6449 1.14
100a -7.4005 123a 1.0411 1
100a -7.4005 124a 1.1000 15.1
100a -7.4005 125a 1.1962 1.1
101a -7.1981 126a 1.4261 11.85
102a -7.1573 124a 1.1000 18.36
102a -7.1573 125a 1.1962 1.47

174 singlet∆E (eV): 7.93Osc. strength : 1.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.8015 109a -0.8953 9.34
93a -9.8015 110a -0.7372 2
95a -9.2904 110a -0.7372 3
99a -7.8461 116a 0.4801 2.89
99a -7.8461 117a 0.5493 2.01
99a -7.8461 118a 0.6449 17.36
99a -7.8461 119a 0.7376 17.12
99a -7.8461 121a 0.8541 13.03
100a -7.4005 121a 0.8541 1.2
100a -7.4005 124a 1.1000 1.36

175 singlet∆E (eV): 7.94Osc. strength : 2.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7455 112a -0.0600 2.44
100a -7.4005 125a 1.1962 1.35
102a -7.1573 125a 1.1962 2.65
102a -7.1573 128a 1.5658 1.35
102a -7.1573 129a 1.6083 2.23
103a -7.1323 122a 0.9218 1.63
103a -7.1323 123a 1.0411 3.5
103a -7.1323 125a 1.1962 21.18
103a -7.1323 126a 1.4261 4.71
103a -7.1323 127a 1.4326 2.1

176 singlet∆E (eV): 7.95Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.8015 109a -0.8953 3.06
93a -9.8015 110a -0.7372 1.08
97a -8.7455 112a -0.0600 2.33
99a -7.8461 117a 0.5493 1.18
99a -7.8461 118a 0.6449 3.84
99a -7.8461 119a 0.7376 4.74
99a -7.8461 121a 0.8541 3.7
100a -7.4005 121a 0.8541 4.3
100a -7.4005 123a 1.0411 5.69
100a -7.4005 124a 1.1000 1.24

177 singlet∆E (eV): 7.96Osc. strength : 9.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7038 106a -2.0029 1.59
92a -10.2275 110a -0.7372 1.05
93a -9.8015 109a -0.8953 1.42
97a -8.7455 112a -0.0600 11.63
98a -8.5377 112a -0.0600 1.46
99a -7.8461 119a 0.7376 1.49
100a -7.4005 121a 0.8541 1.48
100a -7.4005 122a 0.9218 1.39
100a -7.4005 125a 1.1962 15.98
101a -7.1981 124a 1.1000 1.23

178 singlet∆E (eV): 7.98Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.5374 107a -1.6314 2.14
90a -10.5374 108a -1.5509 2.27
91a -10.4603 109a -0.8953 1.68
92a -10.2275 107a -1.6314 1.62
92a -10.2275 108a -1.5509 1.15
92a -10.2275 110a -0.7372 1.26
93a -9.8015 109a -0.8953 29.97
95a -9.2904 109a -0.8953 1.46
99a -7.8461 118a 0.6449 2.27
99a -7.8461 119a 0.7376 5.33

179 singlet∆E (eV): 7.98Osc. strength : 2.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.5374 110a -0.7372 1.44
92a -10.2275 107a -1.6314 4.43
92a -10.2275 108a -1.5509 7.68
92a -10.2275 110a -0.7372 11.07
93a -9.8015 109a -0.8953 3.88
95a -9.2904 110a -0.7372 1.29
97a -8.7455 112a -0.0600 7.55
98a -8.5377 113a 0.1388 3.3
98a -8.5377 114a 0.1812 3.14
100a -7.4005 121a 0.8541 1.13

180 singlet∆E (eV): 7.99Osc. strength : 2.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2275 107a -1.6314 1.28
92a -10.2275 108a -1.5509 1.2
92a -10.2275 110a -0.7372 2.35
97a -8.7455 111a -0.3453 3.05
97a -8.7455 112a -0.0600 2.4
97a -8.7455 114a 0.1812 7.22
97a -8.7455 116a 0.4801 1.05
98a -8.5377 113a 0.1388 19.21
98a -8.5377 114a 0.1812 38.47
101a -7.1981 127a 1.4326 3.11

181 singlet∆E (eV): 8.00Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.5374 107a -1.6314 1.45
90a -10.5374 110a -0.7372 1.65
91a -10.4603 107a -1.6314 6.46
92a -10.2275 107a -1.6314 7.54
92a -10.2275 108a -1.5509 9.04
92a -10.2275 109a -0.8953 1.15
92a -10.2275 110a -0.7372 10.85
93a -9.8015 109a -0.8953 6
95a -9.2904 111a -0.3453 1.22
100a -7.4005 124a 1.1000 2.27

182 singlet∆E (eV): 8.01Osc. strength : 7.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.5374 106a -2.0029 1.56
90a -10.5374 107a -1.6314 2.22
90a -10.5374 108a -1.5509 1.57
91a -10.4603 107a -1.6314 1.5
92a -10.2275 107a -1.6314 1.11
92a -10.2275 110a -0.7372 7.16
93a -9.8015 109a -0.8953 3.47
95a -9.2904 110a -0.7372 1.16
97a -8.7455 112a -0.0600 2.15
98a -8.5377 113a 0.1388 3.44

183 singlet∆E (eV): 8.02Osc. strength : 5.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7038 106a -2.0029 2.67
91a -10.4603 107a -1.6314 4.93
92a -10.2275 108a -1.5509 3.14
93a -9.8015 109a -0.8953 1.97
97a -8.7455 112a -0.0600 5.22
98a -8.5377 113a 0.1388 1.76
100a -7.4005 123a 1.0411 1.41
100a -7.4005 124a 1.1000 2.46
100a -7.4005 125a 1.1962 4.97
100a -7.4005 127a 1.4326 1.34

184 singlet∆E (eV): 8.04Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.4603 107a -1.6314 4.02
92a -10.2275 108a -1.5509 2.37
95a -9.2904 111a -0.3453 7.22
96a -9.1586 111a -0.3453 2.55
97a -8.7455 112a -0.0600 12.95
97a -8.7455 113a 0.1388 1
97a -8.7455 114a 0.1812 3.22
98a -8.5377 113a 0.1388 31.12
98a -8.5377 114a 0.1812 9.35
98a -8.5377 116a 0.4801 2.15

185 singlet∆E (eV): 8.04Osc. strength : 3.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7038 106a -2.0029 1.77
90a -10.5374 107a -1.6314 1.13
91a -10.4603 107a -1.6314 5.02
91a -10.4603 108a -1.5509 1.83
92a -10.2275 108a -1.5509 13.94
92a -10.2275 110a -0.7372 3.66
95a -9.2904 111a -0.3453 12.13
97a -8.7455 112a -0.0600 2.97
98a -8.5377 113a 0.1388 4.81
100a -7.4005 127a 1.4326 2.29

186 singlet∆E (eV): 8.05Osc. strength : 2.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7038 106a -2.0029 1.35
91a -10.4603 107a -1.6314 14.75
98a -8.5377 114a 0.1812 1.67
100a -7.4005 123a 1.0411 1.72
100a -7.4005 125a 1.1962 6.71
100a -7.4005 126a 1.4261 4.85
100a -7.4005 128a 1.5658 3.24
101a -7.1981 123a 1.0411 1.21
101a -7.1981 127a 1.4326 3.35
101a -7.1981 128a 1.5658 1.8

187 singlet∆E (eV): 8.06Osc. strength : 2.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.8015 110a -0.7372 1.72
95a -9.2904 111a -0.3453 14.37
100a -7.4005 123a 1.0411 1.18
100a -7.4005 126a 1.4261 1.81
100a -7.4005 127a 1.4326 1.09
101a -7.1981 126a 1.4261 1.19
101a -7.1981 127a 1.4326 4.92
102a -7.1573 123a 1.0411 2.04
102a -7.1573 125a 1.1962 1.46
102a -7.1573 127a 1.4326 24.22

188 singlet∆E (eV): 8.07Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.4603 107a -1.6314 5.7
91a -10.4603 109a -0.8953 1.11
92a -10.2275 108a -1.5509 1.52
92a -10.2275 110a -0.7372 1.1
93a -9.8015 110a -0.7372 1.57
95a -9.2904 111a -0.3453 19.04
95a -9.2904 114a 0.1812 1.1
96a -9.1586 111a -0.3453 1.11
99a -7.8461 122a 0.9218 1.12
100a -7.4005 125a 1.1962 3.08

189 singlet∆E (eV): 8.08Osc. strength : 2.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.4603 107a -1.6314 3.09
97a -8.7455 114a 0.1812 1.19
100a -7.4005 125a 1.1962 1.46
100a -7.4005 126a 1.4261 3.21
100a -7.4005 129a 1.6083 1.85
101a -7.1981 127a 1.4326 4.94
101a -7.1981 128a 1.5658 4.99
101a -7.1981 129a 1.6083 1.22
101a -7.1981 131a 1.7117 12.85
102a -7.1573 123a 1.0411 2.62

190 singlet∆E (eV): 8.08Osc. strength : 8.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.4603 108a -1.5509 2.22
91a -10.4603 109a -0.8953 1.38
92a -10.2275 108a -1.5509 3.32
92a -10.2275 110a -0.7372 2.35
93a -9.8015 110a -0.7372 1.17
95a -9.2904 110a -0.7372 1.31
95a -9.2904 111a -0.3453 20.23
95a -9.2904 114a 0.1812 1.1
96a -9.1586 111a -0.3453 3.21
96a -9.1586 115a 0.4286 2.38

191 singlet∆E (eV): 8.09Osc. strength : 5.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.8015 109a -0.8953 2.05
96a -9.1586 111a -0.3453 28.14
96a -9.1586 113a 0.1388 5.93
96a -9.1586 115a 0.4286 16.68
96a -9.1586 116a 0.4801 2.6
96a -9.1586 117a 0.5493 1.32
96a -9.1586 118a 0.6449 1.08
96a -9.1586 119a 0.7376 2.76
96a -9.1586 121a 0.8541 2.36
96a -9.1586 123a 1.0411 1.48

192 singlet∆E (eV): 8.09Osc. strength : 2.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4005 129a 1.6083 1.68
101a -7.1981 129a 1.6083 3.15
101a -7.1981 131a 1.7117 2.79
102a -7.1573 126a 1.4261 2.05
102a -7.1573 128a 1.5658 2.5
103a -7.1323 125a 1.1962 3.62
103a -7.1323 126a 1.4261 21.06
103a -7.1323 127a 1.4326 3.07
103a -7.1323 128a 1.5658 29.34
103a -7.1323 132a 1.8287 2.11

193 singlet∆E (eV): 8.11Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -11.6149 105a -2.2755 1.07
90a -10.5374 107a -1.6314 3.03
91a -10.4603 108a -1.5509 2.71
92a -10.2275 107a -1.6314 1.5
92a -10.2275 108a -1.5509 3.08
92a -10.2275 110a -0.7372 3.53
93a -9.8015 109a -0.8953 1.22
93a -9.8015 110a -0.7372 1.53
97a -8.7455 114a 0.1812 1.95
100a -7.4005 127a 1.4326 2.45

194 singlet∆E (eV): 8.12Osc. strength : 5.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.4603 108a -1.5509 1.1
91a -10.4603 109a -0.8953 1.53
91a -10.4603 110a -0.7372 1.59
93a -9.8015 109a -0.8953 3.41
93a -9.8015 110a -0.7372 20.47
95a -9.2904 110a -0.7372 1.18
95a -9.2904 111a -0.3453 1.66
96a -9.1586 111a -0.3453 5.22
96a -9.1586 113a 0.1388 1.84
97a -8.7455 114a 0.1812 1.48

195 singlet∆E (eV): 8.12Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.4603 107a -1.6314 5.06
92a -10.2275 108a -1.5509 6.24
92a -10.2275 110a -0.7372 2.3
95a -9.2904 111a -0.3453 1.37
97a -8.7455 114a 0.1812 1.48
98a -8.5377 114a 0.1812 1.15
100a -7.4005 126a 1.4261 2.25
100a -7.4005 128a 1.5658 1.99
101a -7.1981 126a 1.4261 1.15
101a -7.1981 128a 1.5658 15.93

196 singlet∆E (eV): 8.13Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7038 107a -1.6314 2.06
89a -10.7038 109a -0.8953 7.79
89a -10.7038 110a -0.7372 1.71
90a -10.5374 107a -1.6314 2.14
90a -10.5374 109a -0.8953 2.43
91a -10.4603 108a -1.5509 2.86
91a -10.4603 109a -0.8953 18.22
91a -10.4603 110a -0.7372 4.41
92a -10.2275 110a -0.7372 1.28
93a -9.8015 109a -0.8953 1.12

197 singlet∆E (eV): 8.13Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.5374 107a -1.6314 3.77
91a -10.4603 108a -1.5509 3.03
91a -10.4603 110a -0.7372 1.07
97a -8.7455 113a 0.1388 4.5
97a -8.7455 114a 0.1812 27.55
98a -8.5377 114a 0.1812 6.11
98a -8.5377 115a 0.4286 4.21
98a -8.5377 116a 0.4801 1.36
98a -8.5377 118a 0.6449 1.21
99a -7.8461 118a 0.6449 1.01

198 singlet∆E (eV): 8.15Osc. strength : 3.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7038 106a -2.0029 1.08
89a -10.7038 109a -0.8953 8.66
90a -10.5374 107a -1.6314 4.91
90a -10.5374 108a -1.5509 3.35
90a -10.5374 109a -0.8953 2.68
91a -10.4603 108a -1.5509 1.62
91a -10.4603 109a -0.8953 20.53
93a -9.8015 109a -0.8953 1.59
94a -9.3415 111a -0.3453 3.97
97a -8.7455 113a 0.1388 1.27

199 singlet∆E (eV): 8.16Osc. strength : 3.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7038 110a -0.7372 1.43
91a -10.4603 108a -1.5509 1.95
91a -10.4603 110a -0.7372 2.77
93a -9.8015 109a -0.8953 1.12
93a -9.8015 110a -0.7372 14.56
97a -8.7455 114a 0.1812 1.39
99a -7.8461 120a 0.8053 2.78
99a -7.8461 121a 0.8541 2.99
99a -7.8461 122a 0.9218 9.07
99a -7.8461 123a 1.0411 1.45

200 singlet∆E (eV): 8.16Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.5374 107a -1.6314 1.28
94a -9.3415 111a -0.3453 15.06
97a -8.7455 113a 0.1388 1.43
99a -7.8461 116a 0.4801 1.65
99a -7.8461 119a 0.7376 11.34
99a -7.8461 120a 0.8053 2.54
99a -7.8461 121a 0.8541 17.93
99a -7.8461 122a 0.9218 1.86
99a -7.8461 123a 1.0411 3.4
99a -7.8461 124a 1.1000 2.52

Final results

Total Energy -2314.52210653 Eh
Final Single Point Energy -2314.4450623
CPCM Dielectric -0.39458335 Eh
Nuclear Repulsion 2848.88601269 Eh

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