GENERAL INFO

Title: /Principal_dataset/3e 3e-f-anion_methanol__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328798
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C16H12N6O2S2
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 -4

Bond distances

Atom1 Atom2 Distance
S1 C22 1.751086
S2 C20 1.751084
C3 H38 1.094549
C3 H36 1.094503
C3 H37 1.091955
C3 C11 1.497562
N4 H27 1.007751
N4 H28 1.019676
N4 C23 1.371343
N5 H29 1.026013
N5 C17 1.362350
N5 H30 1.007571
O6 C26 1.282615
O7 C16 1.285368
C8 H31 1.095798
C8 C15 1.512436
C8 C25 1.518068
C8 C12 1.519179
C9 C11 1.395777
C9 C10 1.383193
C9 H32 1.086818
C10 H33 1.085699
C10 C12 1.395905
C11 C13 1.388884
C12 C14 1.388226
C13 C14 1.391285
C13 H34 1.086468
C14 H35 1.084291
C15 C16 1.420351
C15 C17 1.394388
C16 N18 1.358199
C17 N19 1.346243
N18 C20 1.337154
N19 C20 1.341636
N21 C22 1.342639
N21 C23 1.343139
C22 N24 1.335926
C23 C25 1.395067
N24 C26 1.359390
C25 C26 1.419360

Solvation input

CPCM Dielectric -0.89821323Eh

Parameters:
Epsilon 32.6130
Refrac 1.3288
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1891.55064139 Eh
Nuclear Repulsion 2543.40154847 Eh
Electronic Energy -4434.95218987 Eh
One Electron Energy -7745.53896902 Eh
Two Electron Energy 3310.58677915 Eh
Potential Energy -3775.85536787 Eh
Kinetic Energy 1884.30472648 Eh
Virial Ratio 2.00384541

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 9.09014 -5.49103 3.59911
y 3.19938 -2.43071 0.76866
z 25.96519 -15.95955 10.00564
μ [Debye] 27.09816

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 -69.514191 0.00 0 0.0000
1 singlet -69.370007 3.92 31645 316.013 1.20E-02 3.09E-01 -1.54E-01 -7.42E-02 3.53E-01
2 singlet -69.369604 3.93 31733 315.132 1.08E-02 -2.90E-01 1.13E-01 -1.23E-01 3.35E-01
3 singlet -69.366744 4.01 32361 309.021 4.97E-02 5.54E-01 -1.39E-01 -4.23E-01 7.11E-01
4 singlet -69.363733 4.09 33021 302.836 6.87E-02 -1.92E-01 8.97E-02 -8.00E-01 8.27E-01
5 singlet -69.360516 4.18 33727 296.497 3.88E-02 1.36E-01 5.84E-01 -1.39E-01 6.15E-01
6 singlet -69.360171 4.19 33803 295.832 4.05E-02 1.46E-01 5.93E-01 1.46E-01 6.28E-01
7 singlet -69.357004 4.28 34498 289.872 1.07E-03 5.96E-02 7.40E-03 8.12E-02 1.01E-01
8 singlet -69.356151 4.30 34685 288.308 3.46E-02 -5.46E-01 8.37E-02 1.53E-01 5.73E-01
9 singlet -69.354935 4.33 34952 286.107 2.99E-02 2.46E-01 -8.60E-02 -4.62E-01 5.30E-01
10 singlet -69.354702 4.34 35004 285.688 7.81E-02 -7.89E-01 1.23E-03 3.34E-01 8.57E-01
11 singlet -69.354320 4.35 35087 285.006 5.38E-01 -2.08 4.76E-01 7.02E-01 2.24
12 singlet -69.352376 4.40 35514 281.582 8.40E-02 -7.15E-01 -3.61E-02 -5.14E-01 8.82E-01
13 singlet -69.349638 4.48 36115 276.896 1.35E-02 -8.83E-02 -2.00E-01 2.74E-01 3.50E-01
14 singlet -69.349540 4.48 36137 276.731 1.58E-03 6.59E-02 5.31E-02 -8.53E-02 1.20E-01
15 singlet -69.349126 4.49 36227 276.036 2.48E-03 -1.15E-01 5.36E-02 -7.99E-02 1.50E-01
16 singlet -69.348749 4.50 36310 275.409 1.47E-02 -9.31E-02 -3.40E-02 -3.52E-01 3.65E-01
17 singlet -69.347210 4.54 36648 272.870 4.64E-02 3.11E-01 -3.03E-02 5.65E-01 6.46E-01
18 singlet -69.346774 4.56 36743 272.160 6.63E-03 -5.51E-02 -1.09E-01 2.10E-01 2.43E-01
19 singlet -69.345404 4.59 37044 269.950 3.70E-02 1.89E-01 6.06E-02 5.38E-01 5.74E-01
20 singlet -69.345077 4.60 37116 269.429 1.34E-02 -9.08E-02 1.04E-01 -3.16E-01 3.45E-01
21 singlet -69.343579 4.64 37445 267.062 2.87E-02 1.49E-01 4.08E-01 2.51E-01 5.02E-01
22 singlet -69.343357 4.65 37493 266.716 8.29E-03 -7.87E-02 -1.88E-01 1.75E-01 2.69E-01
23 singlet -69.342963 4.66 37580 266.101 4.45E-02 -4.40E-02 -1.53E-01 -6.03E-01 6.24E-01
24 singlet -69.341580 4.70 37884 263.969 6.96E-02 -1.79E-01 4.38E-01 -6.17E-01 7.78E-01
25 singlet -69.339463 4.75 38348 260.771 2.06E-02 9.81E-02 -3.87E-01 -1.33E-01 4.21E-01
26 singlet -69.338469 4.78 38566 259.296 1.92E-02 1.38E-01 1.81E-01 3.34E-01 4.05E-01
27 singlet -69.337741 4.80 38726 258.227 9.21E-03 -1.70E-01 -1.78E-01 1.31E-01 2.79E-01
28 singlet -69.337646 4.80 38747 258.087 1.60E-02 -2.05E-01 -2.96E-01 7.93E-02 3.69E-01
29 singlet -69.337120 4.82 38862 257.320 1.48E-02 -2.30E-01 -2.40E-01 1.20E-01 3.54E-01
30 singlet -69.336637 4.83 38968 256.620 2.06E-02 2.76E-01 1.08E-01 -2.94E-01 4.18E-01
31 singlet -69.334992 4.88 39329 254.266 2.03E-03 -1.43E-02 -8.39E-02 -9.87E-02 1.30E-01
32 singlet -69.334317 4.89 39477 253.312 1.94E-03 -9.20E-03 -1.07E-01 -6.72E-02 1.27E-01
33 singlet -69.333994 4.90 39548 252.858 2.25E-02 3.78E-01 1.01E-01 1.85E-01 4.33E-01
34 singlet -69.333535 4.92 39649 252.214 6.58E-03 -1.32E-01 8.39E-02 -1.73E-01 2.33E-01
35 singlet -69.333356 4.92 39688 251.966 2.53E-03 -3.68E-02 -1.40E-01 4.53E-03 1.45E-01
36 singlet -69.333222 4.92 39718 251.778 2.51E-03 -4.62E-02 1.04E-01 8.77E-02 1.44E-01
37 singlet -69.330582 5.00 40297 248.158 3.44E-02 4.68E-01 -1.73E-01 -1.78E-01 5.30E-01
38 singlet -69.330233 5.01 40374 247.687 2.16E-02 -3.37E-01 1.52E-01 1.97E-01 4.19E-01
39 singlet -69.329896 5.01 40448 247.235 5.08E-04 -2.71E-02 5.81E-02 -4.29E-03 6.43E-02
40 singlet -69.329679 5.02 40496 246.943 3.13E-02 4.43E-01 -1.14E-01 2.11E-01 5.04E-01
41 singlet -69.329334 5.03 40571 246.483 8.73E-04 -8.75E-03 -6.99E-02 -4.60E-02 8.42E-02
42 singlet -69.329020 5.04 40640 246.065 3.26E-02 2.88E-01 -5.99E-02 -4.21E-01 5.13E-01
43 singlet -69.328723 5.05 40705 245.671 4.49E-02 -5.52E-01 6.03E-02 -2.33E-01 6.03E-01
44 singlet -69.327546 5.08 40964 244.122 1.00E-02 2.57E-01 7.48E-02 -9.61E-02 2.84E-01
45 singlet -69.325767 5.13 41354 241.817 2.91E-02 6.47E-02 2.46E-02 -4.76E-01 4.81E-01
46 singlet -69.324597 5.16 41611 240.325 1.59E-02 2.14E-01 -4.39E-02 -2.79E-01 3.55E-01
47 singlet -69.324477 5.16 41637 240.172 5.26E-03 -8.97E-02 -8.48E-02 -1.62E-01 2.04E-01
48 singlet -69.324117 5.17 41716 239.717 9.76E-03 -1.99E-01 -1.41E-02 1.92E-01 2.77E-01
49 singlet -69.323949 5.18 41753 239.505 3.20E-02 -3.95E-01 1.72E-01 2.58E-01 5.02E-01
50 singlet -69.323668 5.18 41815 239.152 3.96E-02 2.47E-01 -6.64E-02 4.96E-01 5.58E-01
51 singlet -69.323623 5.19 41825 239.096 1.80E-02 3.43E-01 -1.55E-01 -1.60E-04 3.76E-01
52 singlet -69.323045 5.20 41951 238.373 1.67E-03 -2.24E-02 -5.38E-02 -9.87E-02 1.14E-01
53 singlet -69.322694 5.21 42029 237.936 2.97E-02 4.18E-01 -1.38E-01 -1.97E-01 4.83E-01
54 singlet -69.321765 5.24 42232 236.788 2.05E-02 -2.19E-01 5.78E-02 -3.29E-01 4.00E-01
55 singlet -69.321578 5.24 42273 236.557 4.87E-03 9.16E-02 1.74E-02 1.71E-01 1.94E-01
56 singlet -69.320970 5.26 42407 235.813 2.92E-04 -4.22E-02 6.47E-03 2.10E-02 4.76E-02
57 singlet -69.320870 5.26 42429 235.691 3.84E-04 8.43E-03 -2.93E-02 4.52E-02 5.45E-02
58 singlet -69.319843 5.29 42654 234.446 8.74E-03 -2.37E-01 7.08E-02 7.76E-02 2.59E-01
59 singlet -69.319147 5.31 42807 233.610 1.40E-03 9.61E-02 3.05E-02 2.43E-02 1.03E-01
60 singlet -69.319058 5.31 42827 233.502 4.69E-03 -3.19E-02 1.85E-01 -2.47E-02 1.90E-01
61 singlet -69.318529 5.32 42943 232.872 1.79E-03 -1.43E-02 -1.12E-01 -3.07E-02 1.17E-01
62 singlet -69.318356 5.33 42981 232.665 3.39E-03 1.93E-02 1.57E-01 2.87E-02 1.61E-01
63 singlet -69.317967 5.34 43066 232.205 1.86E-02 9.09E-02 7.42E-03 3.66E-01 3.77E-01
64 singlet -69.317617 5.35 43143 231.792 6.16E-03 -1.60E-01 -8.09E-02 -1.21E-01 2.16E-01
65 singlet -69.317360 5.36 43199 231.489 5.91E-03 -1.27E-01 -1.51E-01 7.64E-02 2.12E-01
66 singlet -69.317031 5.36 43271 231.102 2.68E-03 8.45E-02 1.00E-01 5.68E-02 1.42E-01
67 singlet -69.316674 5.37 43350 230.685 3.63E-03 -1.11E-03 -3.24E-02 -1.63E-01 1.66E-01
68 singlet -69.316178 5.39 43459 230.106 8.58E-03 1.20E-01 -2.18E-01 -5.07E-02 2.54E-01
69 singlet -69.315292 5.41 43653 229.081 2.58E-02 -3.81E-01 1.59E-01 1.55E-01 4.41E-01
70 singlet -69.314955 5.42 43727 228.694 3.34E-03 -1.36E-01 -2.69E-02 7.60E-02 1.58E-01
71 singlet -69.314214 5.44 43890 227.846 1.26E-02 2.07E-01 1.45E-01 -1.75E-01 3.08E-01
72 singlet -69.314019 5.45 43932 227.625 3.00E-02 6.30E-02 2.52E-01 -3.97E-01 4.74E-01
73 singlet -69.313825 5.45 43975 227.404 5.04E-03 -4.45E-02 -1.56E-01 1.06E-01 1.94E-01
74 singlet -69.313303 5.47 44090 226.813 2.73E-03 3.48E-02 2.07E-02 -1.37E-01 1.42E-01
75 singlet -69.312952 5.48 44167 226.417 3.28E-03 -8.78E-02 1.27E-01 -2.05E-02 1.56E-01
76 singlet -69.312915 5.48 44175 226.376 5.42E-03 -1.25E-01 -1.07E-01 1.13E-01 2.00E-01
77 singlet -69.312717 5.48 44218 226.154 7.45E-03 6.61E-02 -1.93E-01 -1.16E-01 2.35E-01
78 singlet -69.312292 5.49 44312 225.677 1.42E-03 -8.15E-02 -6.04E-02 -1.58E-02 1.02E-01
79 singlet -69.312192 5.50 44333 225.566 8.39E-04 -2.76E-02 7.18E-02 1.77E-02 7.89E-02
80 singlet -69.312047 5.50 44365 225.404 9.24E-03 -9.91E-02 -4.65E-02 -2.37E-01 2.61E-01
81 singlet -69.311752 5.51 44430 225.075 4.46E-03 -1.78E-01 2.33E-02 -2.34E-02 1.81E-01
82 singlet -69.311638 5.51 44455 224.949 1.19E-03 -9.26E-02 -1.60E-02 -5.40E-04 9.40E-02
83 singlet -69.311029 5.53 44589 224.274 4.91E-03 1.44E-01 5.21E-02 -1.12E-01 1.90E-01
84 singlet -69.310116 5.55 44789 223.271 6.75E-02 3.74E-01 3.32E-01 4.95E-01 7.04E-01
85 singlet -69.309698 5.56 44881 222.815 1.86E-02 1.52E-01 1.88E-01 2.79E-01 3.69E-01
86 singlet -69.309320 5.57 44964 222.404 4.95E-03 -2.76E-02 1.06E-02 -1.88E-01 1.90E-01
87 singlet -69.308711 5.59 45097 221.744 6.38E-02 1.82E-01 -1.36E-01 6.43E-01 6.82E-01
88 singlet -69.308555 5.60 45132 221.577 6.70E-03 3.51E-02 -1.05E-01 -1.91E-01 2.21E-01
89 singlet -69.308302 5.60 45187 221.305 1.32E-02 1.89E-01 -1.17E-01 -2.16E-01 3.11E-01
90 singlet -69.307923 5.61 45270 220.897 5.49E-02 -5.49E-01 -2.95E-01 -1.01E-01 6.32E-01
91 singlet -69.307366 5.63 45393 220.302 7.07E-03 -7.92E-02 -1.77E-01 -1.16E-01 2.26E-01
92 singlet -69.307041 5.64 45464 219.957 2.19E-02 -1.61E-02 3.49E-01 1.91E-01 3.98E-01
93 singlet -69.306600 5.65 45561 219.489 7.58E-03 -2.13E-01 -8.87E-02 -3.56E-02 2.34E-01
94 singlet -69.305911 5.67 45712 218.763 7.69E-03 1.26E-01 -4.14E-02 1.94E-01 2.35E-01
95 singlet -69.305688 5.67 45761 218.530 2.57E-03 1.14E-01 -1.00E-02 -7.27E-02 1.36E-01
96 singlet -69.304709 5.70 45976 217.509 8.52E-03 6.38E-02 1.66E-01 1.71E-01 2.47E-01
97 singlet -69.304475 5.71 46027 217.266 1.43E-02 2.40E-01 -1.02E-01 -1.85E-01 3.20E-01
98 singlet -69.304369 5.71 46050 217.156 1.28E-02 1.66E-02 2.74E-01 1.26E-01 3.02E-01
99 singlet -69.304076 5.72 46115 216.853 1.34E-02 1.90E-01 -2.44E-01 -5.55E-03 3.09E-01
100 singlet -69.303701 5.73 46197 216.466 6.93E-04 -4.45E-02 -1.99E-02 -5.05E-02 7.03E-02
101 singlet -69.302956 5.75 46361 215.703 2.49E-02 -3.72E-01 -8.74E-02 1.74E-01 4.20E-01
102 singlet -69.302690 5.76 46419 215.432 1.04E-02 1.54E-01 1.53E-01 -1.62E-01 2.71E-01
103 singlet -69.302622 5.76 46434 215.362 5.40E-02 -5.90E-01 1.41E-01 1.20E-01 6.19E-01
104 singlet -69.302252 5.77 46515 214.986 1.46E-02 -2.71E-01 -8.19E-02 -1.51E-01 3.21E-01
105 singlet -69.301824 5.78 46609 214.554 6.73E-03 2.11E-01 -3.41E-02 -4.28E-02 2.18E-01
106 singlet -69.301751 5.78 46625 214.480 4.43E-02 -4.96E-01 -2.37E-01 -1.02E-01 5.59E-01
107 singlet -69.301489 5.79 46682 214.215 7.79E-03 4.93E-03 2.01E-01 1.20E-01 2.34E-01
108 singlet -69.301120 5.80 46763 213.845 1.44E-02 -2.94E-01 -1.01E-01 -6.91E-02 3.19E-01
109 singlet -69.300817 5.81 46830 213.541 1.48E-03 4.47E-02 1.70E-02 -9.00E-02 1.02E-01
110 singlet -69.300705 5.81 46855 213.429 8.28E-04 4.41E-02 -3.88E-02 -4.85E-02 7.62E-02
111 singlet -69.300278 5.82 46948 213.003 7.05E-03 7.47E-03 1.04E-01 -1.96E-01 2.22E-01
112 singlet -69.300199 5.82 46966 212.924 3.89E-03 -1.30E-02 -1.33E-01 -9.60E-02 1.65E-01
113 singlet -69.299662 5.84 47083 212.391 1.84E-02 1.15E-01 2.35E-01 2.45E-01 3.58E-01
114 singlet -69.299571 5.84 47103 212.301 1.08E-02 -2.60E-01 -1.07E-02 -9.08E-02 2.75E-01
115 singlet -69.299339 5.85 47154 212.072 3.22E-02 4.35E-01 8.47E-02 -1.66E-01 4.74E-01
116 singlet -69.299124 5.85 47201 211.860 1.23E-02 -2.20E-01 -2.17E-02 -1.92E-01 2.93E-01
117 singlet -69.298847 5.86 47262 211.587 6.98E-03 -4.01E-02 1.86E-01 -1.10E-01 2.20E-01
118 singlet -69.298658 5.86 47304 211.402 9.39E-03 4.58E-02 -6.46E-02 2.43E-01 2.55E-01
119 singlet -69.298405 5.87 47359 211.154 8.61E-03 -9.13E-02 -6.42E-02 2.17E-01 2.44E-01
120 singlet -69.298154 5.88 47414 210.908 7.60E-03 -1.16E-01 7.14E-02 -1.84E-01 2.29E-01
121 singlet -69.297789 5.89 47495 210.553 3.24E-03 5.36E-03 -1.47E-01 -2.91E-02 1.49E-01
122 singlet -69.297615 5.89 47533 210.383 8.90E-04 2.09E-02 7.50E-02 -9.71E-03 7.85E-02
123 singlet -69.297479 5.90 47562 210.252 4.10E-03 -1.24E-01 -1.12E-01 -2.06E-02 1.68E-01
124 singlet -69.297292 5.90 47604 210.071 2.69E-02 -3.95E-01 -1.06E-02 1.73E-01 4.31E-01
125 singlet -69.297107 5.91 47644 209.891 2.63E-02 -1.16E-01 -1.50E-01 3.82E-01 4.26E-01
126 singlet -69.296832 5.91 47704 209.626 1.54E-02 2.38E-01 -1.93E-01 1.10E-01 3.26E-01
127 singlet -69.296663 5.92 47742 209.463 6.87E-03 7.93E-02 -8.18E-02 1.85E-01 2.17E-01
128 singlet -69.296412 5.93 47797 209.221 4.38E-03 -3.00E-02 -9.29E-02 1.43E-01 1.73E-01
129 singlet -69.296135 5.93 47857 208.956 4.48E-04 -3.91E-02 1.76E-03 -3.93E-02 5.55E-02
130 singlet -69.295955 5.94 47897 208.783 3.57E-03 -7.14E-02 3.04E-02 -1.36E-01 1.56E-01
131 singlet -69.295849 5.94 47920 208.682 9.42E-03 -1.77E-02 -8.66E-02 -2.38E-01 2.54E-01
132 singlet -69.295578 5.95 47980 208.423 9.75E-03 2.00E-01 7.81E-02 -1.44E-01 2.58E-01
133 singlet -69.295106 5.96 48083 207.975 3.76E-02 3.58E-01 -3.06E-01 -1.87E-01 5.07E-01
134 singlet -69.294982 5.96 48111 207.856 4.10E-03 -1.24E-01 1.12E-01 -2.99E-03 1.67E-01
135 singlet -69.294484 5.98 48220 207.386 2.90E-02 4.27E-01 1.23E-01 1.26E-02 4.45E-01
136 singlet -69.293853 6.00 48358 206.792 1.05E-02 1.33E-01 -2.27E-01 -4.51E-02 2.67E-01
137 singlet -69.293498 6.01 48436 206.459 1.09E-02 2.32E-01 1.43E-01 1.48E-02 2.73E-01
138 singlet -69.293452 6.01 48446 206.416 6.96E-02 -6.43E-01 2.36E-01 -5.67E-02 6.88E-01
139 singlet -69.293078 6.02 48528 206.067 1.38E-02 2.74E-02 3.04E-01 -2.18E-02 3.06E-01
140 singlet -69.292987 6.02 48548 205.982 6.68E-02 -5.31E-01 8.97E-03 4.13E-01 6.73E-01
141 singlet -69.292471 6.03 48662 205.502 3.22E-02 1.76E-01 -6.08E-02 4.27E-01 4.66E-01
142 singlet -69.291904 6.05 48786 204.978 3.03E-02 2.13E-01 3.96E-01 4.69E-02 4.52E-01
143 singlet -69.291335 6.06 48911 204.455 5.06E-02 3.89E-01 7.53E-03 -4.34E-01 5.83E-01
144 singlet -69.290817 6.08 49025 203.982 2.65E-02 2.62E-01 -1.34E-01 3.02E-01 4.22E-01
145 singlet -69.290743 6.08 49041 203.913 2.98E-02 -5.21E-03 6.21E-02 4.43E-01 4.47E-01
146 singlet -69.290055 6.10 49192 203.287 1.42E-02 3.03E-01 3.22E-02 -5.23E-02 3.09E-01
147 singlet -69.290042 6.10 49195 203.275 2.10E-02 1.32E-01 9.89E-04 -3.51E-01 3.75E-01
148 singlet -69.289733 6.11 49263 202.996 6.90E-03 1.01E-02 -9.93E-02 1.90E-01 2.14E-01
149 singlet -69.289619 6.11 49288 202.893 7.90E-03 -4.56E-02 -1.64E-01 1.54E-01 2.29E-01
150 singlet -69.289289 6.12 49360 202.595 2.57E-02 -3.32E-01 -1.17E-01 2.18E-01 4.14E-01
151 singlet -69.288889 6.13 49448 202.235 2.02E-02 -2.11E-01 -2.98E-01 2.58E-02 3.67E-01
152 singlet -69.288474 6.14 49539 201.863 6.50E-03 2.02E-01 -1.35E-02 -4.64E-02 2.07E-01
153 singlet -69.288249 6.15 49588 201.662 8.96E-03 -3.19E-02 -2.36E-01 -5.14E-02 2.44E-01
154 singlet -69.288211 6.15 49597 201.629 1.86E-02 -3.32E-02 -3.41E-01 7.74E-02 3.52E-01
155 singlet -69.287876 6.16 49670 201.331 2.68E-02 1.62E-02 -4.11E-01 -8.88E-02 4.21E-01
156 singlet -69.287780 6.16 49691 201.245 1.42E-02 -1.95E-01 -2.07E-01 1.14E-01 3.07E-01
157 singlet -69.287537 6.17 49745 201.029 7.86E-03 -9.72E-02 7.13E-02 -1.93E-01 2.28E-01
158 singlet -69.287267 6.17 49804 200.790 1.33E-02 -1.75E-01 1.89E-01 1.46E-01 2.96E-01
159 singlet -69.287005 6.18 49861 200.558 1.46E-02 1.82E-01 2.36E-01 8.59E-02 3.10E-01
160 singlet -69.286732 6.19 49921 200.318 2.66E-02 -3.31E-01 -2.17E-01 -1.38E-01 4.19E-01
161 singlet -69.286459 6.20 49981 200.077 3.44E-03 1.39E-01 1.92E-02 5.33E-02 1.50E-01
162 singlet -69.286210 6.20 50036 199.859 1.08E-03 2.77E-03 -8.42E-02 -1.00E-05 8.43E-02
163 singlet -69.285970 6.21 50088 199.649 2.49E-02 2.74E-01 2.94E-01 4.75E-02 4.05E-01
164 singlet -69.285644 6.22 50160 199.364 4.45E-03 1.58E-01 5.64E-02 -2.88E-02 1.71E-01
165 singlet -69.285415 6.23 50210 199.165 2.12E-02 2.44E-01 2.81E-01 2.74E-02 3.73E-01
166 singlet -69.284983 6.24 50305 198.789 2.07E-02 1.78E-01 2.45E-01 -2.07E-01 3.68E-01
167 singlet -69.284761 6.24 50354 198.597 3.78E-03 3.97E-02 -1.26E-01 8.42E-02 1.57E-01
168 singlet -69.284625 6.25 50384 198.479 2.15E-03 -8.68E-02 8.08E-02 2.90E-03 1.18E-01
169 singlet -69.284464 6.25 50419 198.340 7.00E-03 -6.81E-02 -2.30E-02 2.01E-01 2.13E-01
170 singlet -69.284261 6.26 50463 198.165 2.87E-03 9.59E-02 8.88E-02 4.03E-02 1.36E-01
171 singlet -69.284026 6.26 50515 197.962 1.40E-02 1.82E-01 2.36E-01 -4.69E-02 3.02E-01
172 singlet -69.283717 6.27 50583 197.697 1.88E-02 6.97E-02 1.75E-01 2.94E-01 3.50E-01
173 singlet -69.282996 6.29 50741 197.081 2.49E-02 -8.82E-02 -3.74E-01 -1.17E-01 4.02E-01
174 singlet -69.282875 6.29 50768 196.978 1.52E-02 7.04E-02 7.74E-02 2.96E-01 3.14E-01
175 singlet -69.282617 6.30 50824 196.758 3.11E-02 6.03E-02 -4.40E-01 -6.60E-02 4.49E-01
176 singlet -69.282443 6.31 50863 196.610 1.46E-02 -1.24E-01 -2.56E-01 1.17E-01 3.08E-01
177 singlet -69.282181 6.31 50920 196.389 2.74E-03 -1.14E-02 1.21E-01 5.31E-02 1.33E-01
178 singlet -69.282159 6.31 50925 196.369 1.40E-02 1.65E-01 1.62E-01 1.93E-01 3.01E-01
179 singlet -69.282022 6.32 50955 196.254 3.88E-03 -1.27E-01 -9.42E-02 1.03E-02 1.58E-01
180 singlet -69.281791 6.32 51006 196.059 1.42E-02 8.52E-02 2.64E-01 1.21E-01 3.03E-01
181 singlet -69.281470 6.33 51076 195.788 8.30E-03 -1.81E-02 -2.17E-01 -7.55E-02 2.31E-01
182 singlet -69.281337 6.34 51105 195.677 2.09E-03 9.58E-02 -4.91E-02 4.36E-02 1.16E-01
183 singlet -69.280898 6.35 51202 195.309 1.05E-03 -9.23E-03 -2.09E-02 7.91E-02 8.24E-02
184 singlet -69.280760 6.35 51232 195.193 9.26E-02 8.11E-02 -7.54E-01 -1.39E-01 7.71E-01
185 singlet -69.280480 6.36 51293 194.959 3.79E-02 3.26E-01 3.20E-01 -1.83E-01 4.93E-01
186 singlet -69.280284 6.36 51336 194.796 4.48E-03 -1.52E-01 -3.74E-02 6.40E-02 1.69E-01
187 singlet -69.279914 6.37 51418 194.488 1.87E-03 8.93E-02 2.52E-02 -5.79E-02 1.09E-01
188 singlet -69.279722 6.38 51460 194.329 6.11E-03 3.31E-02 1.76E-01 -8.31E-02 1.97E-01
189 singlet -69.279228 6.39 51568 193.920 9.05E-03 -1.86E-01 1.08E-02 1.51E-01 2.40E-01
190 singlet -69.279181 6.39 51579 193.881 1.28E-02 -2.62E-01 6.11E-02 -9.69E-02 2.86E-01
191 singlet -69.279087 6.40 51599 193.804 3.96E-03 2.73E-02 -4.18E-02 -1.51E-01 1.59E-01
192 singlet -69.278693 6.41 51685 193.480 1.42E-01 -5.17E-03 9.52E-01 6.13E-03 9.52E-01
193 singlet -69.278636 6.41 51698 193.433 3.00E-02 -3.63E-01 -1.96E-01 1.42E-01 4.37E-01
194 singlet -69.278074 6.42 51821 192.972 8.15E-03 1.18E-01 -1.16E-01 1.55E-01 2.27E-01
195 singlet -69.277918 6.43 51856 192.845 2.04E-02 -2.67E-01 -1.98E-01 -1.36E-01 3.60E-01
196 singlet -69.277373 6.44 51975 192.401 1.98E-02 3.22E-01 -4.12E-03 -1.47E-01 3.54E-01
197 singlet -69.277041 6.45 52048 192.132 8.67E-02 -1.17E-01 -6.85E-01 -2.53E-01 7.40E-01
198 singlet -69.276885 6.46 52082 192.005 2.15E-02 -2.61E-01 -1.62E-01 -2.02E-01 3.68E-01
199 singlet -69.276546 6.47 52157 191.732 2.70E-02 -1.07E-01 3.92E-01 6.82E-02 4.13E-01
200 singlet -69.276076 6.48 52260 191.353 5.89E-02 4.83E-02 6.04E-01 6.69E-02 6.09E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.92Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -4.7014 105a 0.5862 5.74
100a -4.3720 101a 0.2576 2.13
100a -4.3720 102a 0.2765 74.93
100a -4.3720 103a 0.3425 1.43
100a -4.3720 104a 0.5235 11.81

2 singlet∆E (eV): 3.93Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.4170 101a 0.2576 2.08
100a -4.3720 101a 0.2576 94.3
100a -4.3720 102a 0.2765 1.85

3 singlet∆E (eV): 4.01Osc. strength : 4.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.4170 103a 0.3425 1.51
100a -4.3720 102a 0.2765 5.38
100a -4.3720 103a 0.3425 86.68
100a -4.3720 104a 0.5235 2.47

4 singlet∆E (eV): 4.09Osc. strength : 6.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7247 102a 0.2765 3.24
97a -4.7247 104a 0.5235 1.24
99a -4.7014 102a 0.2765 21.26
99a -4.7014 103a 0.3425 3.93
99a -4.7014 104a 0.5235 7.88
100a -4.3720 105a 0.5862 52.75
100a -4.3720 108a 0.9392 1.29

5 singlet∆E (eV): 4.18Osc. strength : 3.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7247 102a 0.2765 1.01
98a -4.7126 102a 0.2765 33.71
98a -4.7126 103a 0.3425 7.82
98a -4.7126 104a 0.5235 11.38
98a -4.7126 105a 0.5862 32.71
98a -4.7126 108a 0.9392 3.63
98a -4.7126 109a 0.9811 4.33

6 singlet∆E (eV): 4.19Osc. strength : 4.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7247 101a 0.2576 1.44
97a -4.7247 102a 0.2765 28.74
97a -4.7247 103a 0.3425 3.38
97a -4.7247 104a 0.5235 14.96
97a -4.7247 105a 0.5862 22.17
97a -4.7247 107a 0.8345 3.82
97a -4.7247 108a 0.9392 1.42
97a -4.7247 109a 0.9811 1.97
97a -4.7247 110a 1.0441 1.71
98a -4.7126 102a 0.2765 1.61

7 singlet∆E (eV): 4.28Osc. strength : 1.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7247 101a 0.2576 1.97
97a -4.7247 102a 0.2765 1.98
97a -4.7247 103a 0.3425 13.37
97a -4.7247 106a 0.8135 35.95
97a -4.7247 108a 0.9392 1.05
97a -4.7247 111a 1.1169 14.01
97a -4.7247 112a 1.1858 7.38
98a -4.7126 106a 0.8135 2.5
99a -4.7014 103a 0.3425 3.63
99a -4.7014 106a 0.8135 6.73

8 singlet∆E (eV): 4.30Osc. strength : 3.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7247 106a 0.8135 2.17
98a -4.7126 101a 0.2576 1.86
98a -4.7126 102a 0.2765 1.06
98a -4.7126 103a 0.3425 1.57
98a -4.7126 106a 0.8135 40
98a -4.7126 107a 0.8345 11.58
98a -4.7126 108a 0.9392 4.21
98a -4.7126 110a 1.0441 4.38
98a -4.7126 111a 1.1169 11.11
98a -4.7126 112a 1.1858 9.58

9 singlet∆E (eV): 4.33Osc. strength : 2.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -5.8031 101a 0.2576 1.51
97a -4.7247 101a 0.2576 8.89
99a -4.7014 101a 0.2576 80.28
99a -4.7014 102a 0.2765 1.02
100a -4.3720 104a 0.5235 2.25
100a -4.3720 106a 0.8135 2.51

10 singlet∆E (eV): 4.34Osc. strength : 7.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.4170 102a 0.2765 1.05
99a -4.7014 101a 0.2576 5.14
99a -4.7014 103a 0.3425 3.84
99a -4.7014 105a 0.5862 3.15
99a -4.7014 108a 0.9392 2.83
100a -4.3720 102a 0.2765 10.01
100a -4.3720 103a 0.3425 3.74
100a -4.3720 104a 0.5235 38.9
100a -4.3720 106a 0.8135 16.16
100a -4.3720 109a 0.9811 6.87

11 singlet∆E (eV): 4.35Osc. strength : 5.38E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -4.7126 106a 0.8135 2.79
99a -4.7014 103a 0.3425 3.41
99a -4.7014 105a 0.5862 3.65
99a -4.7014 111a 1.1169 2.16
99a -4.7014 112a 1.1858 1.68
100a -4.3720 102a 0.2765 3.25
100a -4.3720 103a 0.3425 2.58
100a -4.3720 104a 0.5235 12.56
100a -4.3720 106a 0.8135 48
100a -4.3720 107a 0.8345 8.72

12 singlet∆E (eV): 4.40Osc. strength : 8.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7247 102a 0.2765 4.01
97a -4.7247 103a 0.3425 6.17
99a -4.7014 102a 0.2765 28.53
99a -4.7014 103a 0.3425 42.65
100a -4.3720 105a 0.5862 3.23
100a -4.3720 106a 0.8135 5.57
100a -4.3720 107a 0.8345 1.53

13 singlet∆E (eV): 4.48Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.4170 102a 0.2765 1.17
96a -5.4170 104a 0.5235 1.22
97a -4.7247 101a 0.2576 8.64
97a -4.7247 103a 0.3425 1.73
97a -4.7247 105a 0.5862 2.46
98a -4.7126 101a 0.2576 6.67
99a -4.7014 101a 0.2576 1.55
99a -4.7014 105a 0.5862 10.39
100a -4.3720 104a 0.5235 13.79
100a -4.3720 105a 0.5862 1.02

14 singlet∆E (eV): 4.48Osc. strength : 1.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7247 101a 0.2576 48.26
97a -4.7247 103a 0.3425 1.25
98a -4.7126 101a 0.2576 22.85
99a -4.7014 101a 0.2576 5.2
99a -4.7014 103a 0.3425 1.27
99a -4.7014 105a 0.5862 3.42
100a -4.3720 104a 0.5235 3.05
100a -4.3720 107a 0.8345 5.29
100a -4.3720 110a 1.0441 1.8

15 singlet∆E (eV): 4.49Osc. strength : 2.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7247 101a 0.2576 27.41
98a -4.7126 101a 0.2576 66.43
98a -4.7126 106a 0.8135 1.15
99a -4.7014 101a 0.2576 1.78

16 singlet∆E (eV): 4.50Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7247 102a 0.2765 4.71
97a -4.7247 103a 0.3425 3.41
99a -4.7014 102a 0.2765 25.19
99a -4.7014 103a 0.3425 24.6
99a -4.7014 104a 0.5235 1.07
99a -4.7014 109a 0.9811 1.25
100a -4.3720 105a 0.5862 29.49
100a -4.3720 107a 0.8345 1.16

17 singlet∆E (eV): 4.54Osc. strength : 4.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.4170 102a 0.2765 1
97a -4.7247 105a 0.5862 1.75
99a -4.7014 105a 0.5862 10.16
99a -4.7014 109a 0.9811 1.06
100a -4.3720 104a 0.5235 3.09
100a -4.3720 105a 0.5862 1.21
100a -4.3720 106a 0.8135 5.22
100a -4.3720 107a 0.8345 34.27
100a -4.3720 108a 0.9392 2.23
100a -4.3720 109a 0.9811 7.55

18 singlet∆E (eV): 4.56Osc. strength : 6.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -4.7126 102a 0.2765 32.51
98a -4.7126 103a 0.3425 55.65
98a -4.7126 105a 0.5862 1.28
98a -4.7126 106a 0.8135 1.65

19 singlet∆E (eV): 4.59Osc. strength : 3.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7247 102a 0.2765 3.31
97a -4.7247 103a 0.3425 1.74
98a -4.7126 103a 0.3425 2.52
99a -4.7014 102a 0.2765 4
99a -4.7014 104a 0.5235 10.26
99a -4.7014 106a 0.8135 6.41
99a -4.7014 109a 0.9811 5.91
100a -4.3720 105a 0.5862 3.31
100a -4.3720 108a 0.9392 28.81
100a -4.3720 110a 1.0441 3.33

20 singlet∆E (eV): 4.60Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7247 102a 0.2765 26.99
97a -4.7247 103a 0.3425 29.18
97a -4.7247 104a 0.5235 1.19
97a -4.7247 105a 0.5862 2.58
97a -4.7247 106a 0.8135 13.18
97a -4.7247 109a 0.9811 1.3
97a -4.7247 110a 1.0441 1.76
97a -4.7247 111a 1.1169 1.75
99a -4.7014 102a 0.2765 2.32
99a -4.7014 103a 0.3425 1.79

21 singlet∆E (eV): 4.64Osc. strength : 2.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7247 105a 0.5862 1.11
98a -4.7126 102a 0.2765 23.03
98a -4.7126 103a 0.3425 22.16
98a -4.7126 104a 0.5235 2.83
98a -4.7126 105a 0.5862 11.19
98a -4.7126 108a 0.9392 7.29
98a -4.7126 109a 0.9811 13.38
98a -4.7126 111a 1.1169 1.25
98a -4.7126 113a 1.2933 1.07
98a -4.7126 116a 1.4523 1.95

22 singlet∆E (eV): 4.65Osc. strength : 8.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7247 102a 0.2765 9.68
97a -4.7247 103a 0.3425 27.53
97a -4.7247 104a 0.5235 2.44
97a -4.7247 105a 0.5862 5.51
97a -4.7247 106a 0.8135 1.3
97a -4.7247 107a 0.8345 4.14
97a -4.7247 108a 0.9392 1.41
97a -4.7247 109a 0.9811 3.57
97a -4.7247 110a 1.0441 1.74
97a -4.7247 112a 1.1858 3.14

23 singlet∆E (eV): 4.66Osc. strength : 4.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7247 102a 0.2765 7.52
97a -4.7247 103a 0.3425 4.74
97a -4.7247 104a 0.5235 1.09
97a -4.7247 105a 0.5862 1.1
97a -4.7247 106a 0.8135 1.3
97a -4.7247 107a 0.8345 1.62
97a -4.7247 109a 0.9811 2.81
97a -4.7247 110a 1.0441 1.52
98a -4.7126 103a 0.3425 1.88
98a -4.7126 105a 0.5862 2.73

24 singlet∆E (eV): 4.70Osc. strength : 6.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.4170 105a 0.5862 1.35
96a -5.4170 111a 1.1169 1.03
97a -4.7247 104a 0.5235 1.59
97a -4.7247 106a 0.8135 2.13
98a -4.7126 103a 0.3425 1.21
99a -4.7014 103a 0.3425 1.64
99a -4.7014 104a 0.5235 8.09
99a -4.7014 106a 0.8135 19.49
99a -4.7014 107a 0.8345 4.69
99a -4.7014 109a 0.9811 2.25

25 singlet∆E (eV): 4.75Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7247 105a 0.5862 1.24
99a -4.7014 105a 0.5862 11.18
99a -4.7014 107a 0.8345 3.67
99a -4.7014 108a 0.9392 2.96
99a -4.7014 110a 1.0441 1.43
99a -4.7014 111a 1.1169 1.53
99a -4.7014 112a 1.1858 1.23
99a -4.7014 115a 1.3540 2.92
100a -4.3720 102a 0.2765 1.29
100a -4.3720 104a 0.5235 1.38

26 singlet∆E (eV): 4.78Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7247 104a 0.5235 3.1
97a -4.7247 105a 0.5862 1.21
99a -4.7014 102a 0.2765 2.97
99a -4.7014 103a 0.3425 2.07
99a -4.7014 104a 0.5235 42.09
99a -4.7014 106a 0.8135 1.26
99a -4.7014 107a 0.8345 6.86
99a -4.7014 110a 1.0441 2.44
99a -4.7014 112a 1.1858 1.4
100a -4.3720 104a 0.5235 1

27 singlet∆E (eV): 4.80Osc. strength : 9.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -4.7126 104a 0.5235 36.04
98a -4.7126 105a 0.5862 6.81
98a -4.7126 110a 1.0441 5.11
99a -4.7014 104a 0.5235 2.44
99a -4.7014 105a 0.5862 12.03
99a -4.7014 110a 1.0441 1.31
99a -4.7014 112a 1.1858 1.63
99a -4.7014 116a 1.4523 1.23
100a -4.3720 108a 0.9392 1.51
100a -4.3720 109a 0.9811 3.64

28 singlet∆E (eV): 4.80Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7247 104a 0.5235 1.9
97a -4.7247 105a 0.5862 2.23
98a -4.7126 104a 0.5235 26.96
98a -4.7126 105a 0.5862 10.7
98a -4.7126 110a 1.0441 4.43
99a -4.7014 104a 0.5235 2.82
99a -4.7014 105a 0.5862 9.9
99a -4.7014 107a 0.8345 1.1
99a -4.7014 110a 1.0441 2.01
99a -4.7014 112a 1.1858 2.15

29 singlet∆E (eV): 4.82Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7247 104a 0.5235 35.19
97a -4.7247 105a 0.5862 7.98
97a -4.7247 107a 0.8345 4.81
97a -4.7247 108a 0.9392 1.7
97a -4.7247 110a 1.0441 6.79
99a -4.7014 104a 0.5235 8.12
99a -4.7014 105a 0.5862 2.62
100a -4.3720 108a 0.9392 2.86
100a -4.3720 109a 0.9811 2.85
100a -4.3720 110a 1.0441 5.52

30 singlet∆E (eV): 4.83Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7247 104a 0.5235 23
97a -4.7247 105a 0.5862 5.3
97a -4.7247 106a 0.8135 1.27
97a -4.7247 110a 1.0441 1.6
99a -4.7014 104a 0.5235 1.28
99a -4.7014 106a 0.8135 5.77
99a -4.7014 107a 0.8345 4.39
99a -4.7014 108a 0.9392 1.15
100a -4.3720 104a 0.5235 1.31
100a -4.3720 108a 0.9392 15.47

31 singlet∆E (eV): 4.88Osc. strength : 2.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7247 105a 0.5862 1.36
97a -4.7247 107a 0.8345 1.97
99a -4.7014 105a 0.5862 1.79
99a -4.7014 106a 0.8135 6.21
99a -4.7014 107a 0.8345 32.88
99a -4.7014 110a 1.0441 2.15
99a -4.7014 111a 1.1169 7.99
100a -4.3720 104a 0.5235 1.59
100a -4.3720 110a 1.0441 20.44
100a -4.3720 111a 1.1169 1.63

32 singlet∆E (eV): 4.89Osc. strength : 1.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7247 102a 0.2765 2.92
97a -4.7247 105a 0.5862 28.5
97a -4.7247 106a 0.8135 1.76
97a -4.7247 107a 0.8345 17.02
97a -4.7247 108a 0.9392 3
97a -4.7247 109a 0.9811 5.19
97a -4.7247 110a 1.0441 3.18
97a -4.7247 111a 1.1169 1.05
97a -4.7247 113a 1.2933 4.82
97a -4.7247 114a 1.3278 3.22

33 singlet∆E (eV): 4.90Osc. strength : 2.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7247 105a 0.5862 1.38
97a -4.7247 106a 0.8135 1.29
97a -4.7247 107a 0.8345 4.28
98a -4.7126 105a 0.5862 1.89
98a -4.7126 106a 0.8135 3.09
98a -4.7126 107a 0.8345 9.8
98a -4.7126 109a 0.9811 2.88
98a -4.7126 110a 1.0441 2.46
98a -4.7126 112a 1.1858 1.23
98a -4.7126 114a 1.3278 1.04

34 singlet∆E (eV): 4.92Osc. strength : 6.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7247 106a 0.8135 3.05
98a -4.7126 102a 0.2765 1.19
98a -4.7126 105a 0.5862 9.95
98a -4.7126 106a 0.8135 5.03
98a -4.7126 107a 0.8345 15.78
98a -4.7126 108a 0.9392 1.02
98a -4.7126 109a 0.9811 8.92
98a -4.7126 110a 1.0441 4.85
98a -4.7126 112a 1.1858 4.31
98a -4.7126 113a 1.2933 3.37

35 singlet∆E (eV): 4.92Osc. strength : 2.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7247 112a 1.1858 1.04
97a -4.7247 116a 1.4523 1.1
98a -4.7126 102a 0.2765 3.58
98a -4.7126 103a 0.3425 2.78
98a -4.7126 104a 0.5235 8.19
98a -4.7126 105a 0.5862 9.32
98a -4.7126 106a 0.8135 1.09
98a -4.7126 107a 0.8345 11.71
98a -4.7126 108a 0.9392 12.49
98a -4.7126 109a 0.9811 8.64

36 singlet∆E (eV): 4.92Osc. strength : 2.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7247 107a 0.8345 8.59
97a -4.7247 109a 0.9811 1.9
97a -4.7247 110a 1.0441 2.67
97a -4.7247 111a 1.1169 23.62
97a -4.7247 112a 1.1858 19.27
97a -4.7247 113a 1.2933 7.18
97a -4.7247 114a 1.3278 1.55
97a -4.7247 116a 1.4523 3.1
97a -4.7247 117a 1.4995 3.94
98a -4.7126 116a 1.4523 1.19

37 singlet∆E (eV): 5.00Osc. strength : 3.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.4170 101a 0.2576 3.01
96a -5.4170 102a 0.2765 2.56
96a -5.4170 103a 0.3425 1.73
96a -5.4170 106a 0.8135 2.32
97a -4.7247 107a 0.8345 4.03
97a -4.7247 108a 0.9392 3.64
97a -4.7247 109a 0.9811 1.34
97a -4.7247 111a 1.1169 1.26
97a -4.7247 112a 1.1858 1.75
97a -4.7247 117a 1.4995 1.79

38 singlet∆E (eV): 5.01Osc. strength : 2.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.4170 101a 0.2576 4.31
96a -5.4170 102a 0.2765 4.51
96a -5.4170 103a 0.3425 2.75
96a -5.4170 106a 0.8135 2.07
96a -5.4170 109a 0.9811 1.07
97a -4.7247 107a 0.8345 3.86
97a -4.7247 112a 1.1858 3.02
97a -4.7247 113a 1.2933 1.31
99a -4.7014 106a 0.8135 1.27
99a -4.7014 108a 0.9392 20.08

39 singlet∆E (eV): 5.01Osc. strength : 5.08E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.7155 101a 0.2576 1.75
96a -5.4170 101a 0.2576 72.78
97a -4.7247 107a 0.8345 3.54
97a -4.7247 108a 0.9392 1.66
97a -4.7247 115a 1.3540 1.05
98a -4.7126 107a 0.8345 1.68
98a -4.7126 112a 1.1858 1.01
100a -4.3720 101a 0.2576 1.69

40 singlet∆E (eV): 5.02Osc. strength : 3.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.4170 101a 0.2576 11.27
96a -5.4170 102a 0.2765 1.21
96a -5.4170 103a 0.3425 1.85
97a -4.7247 107a 0.8345 1.72
97a -4.7247 108a 0.9392 3.81
97a -4.7247 115a 1.3540 1.62
98a -4.7126 104a 0.5235 1.14
98a -4.7126 106a 0.8135 1.53
98a -4.7126 107a 0.8345 6.29
98a -4.7126 111a 1.1169 3.87

41 singlet∆E (eV): 5.03Osc. strength : 8.73E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.4170 102a 0.2765 57.35
96a -5.4170 104a 0.5235 4.84
98a -4.7126 106a 0.8135 1.11
98a -4.7126 107a 0.8345 3.69
98a -4.7126 111a 1.1169 1.14
98a -4.7126 112a 1.1858 1.59
98a -4.7126 113a 1.2933 2.01
98a -4.7126 115a 1.3540 2.17
99a -4.7014 105a 0.5862 2.94
99a -4.7014 108a 0.9392 1.52

42 singlet∆E (eV): 5.04Osc. strength : 3.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.4170 103a 0.3425 8.1
96a -5.4170 106a 0.8135 1.43
97a -4.7247 106a 0.8135 1.17
97a -4.7247 107a 0.8345 18.04
97a -4.7247 108a 0.9392 6.44
97a -4.7247 109a 0.9811 5.03
97a -4.7247 110a 1.0441 1.57
97a -4.7247 111a 1.1169 3.99
97a -4.7247 112a 1.1858 1.47
97a -4.7247 114a 1.3278 1.03

43 singlet∆E (eV): 5.05Osc. strength : 4.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.4170 102a 0.2765 8.96
96a -5.4170 103a 0.3425 1.29
97a -4.7247 111a 1.1169 1.06
98a -4.7126 106a 0.8135 3.26
98a -4.7126 107a 0.8345 11.13
98a -4.7126 111a 1.1169 1.93
98a -4.7126 112a 1.1858 3.24
98a -4.7126 113a 1.2933 4.54
98a -4.7126 115a 1.3540 5.08
99a -4.7014 109a 0.9811 5.39

44 singlet∆E (eV): 5.08Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.7909 103a 0.3425 1.03
92a -5.9259 101a 0.2576 1.99
93a -5.8991 101a 0.2576 1.95
94a -5.8031 103a 0.3425 1.1
95a -5.7155 103a 0.3425 2.72
96a -5.4170 103a 0.3425 57.81
96a -5.4170 104a 0.5235 1.73
96a -5.4170 106a 0.8135 1.38
97a -4.7247 111a 1.1169 1.32
99a -4.7014 108a 0.9392 3.4

45 singlet∆E (eV): 5.13Osc. strength : 2.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.7155 102a 0.2765 1.46
96a -5.4170 102a 0.2765 1.11
96a -5.4170 105a 0.5862 2.89
97a -4.7247 110a 1.0441 1.84
97a -4.7247 111a 1.1169 1.1
97a -4.7247 112a 1.1858 1.31
99a -4.7014 106a 0.8135 1.46
99a -4.7014 107a 0.8345 10.75
99a -4.7014 109a 0.9811 4.68
99a -4.7014 110a 1.0441 2.55

46 singlet∆E (eV): 5.16Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -5.8031 102a 0.2765 1.37
96a -5.4170 103a 0.3425 1.66
96a -5.4170 105a 0.5862 1.07
97a -4.7247 104a 0.5235 2.57
97a -4.7247 107a 0.8345 2.54
97a -4.7247 108a 0.9392 8.68
97a -4.7247 110a 1.0441 14.21
97a -4.7247 112a 1.1858 1.81
97a -4.7247 113a 1.2933 1.04
97a -4.7247 118a 1.6312 1.17

47 singlet∆E (eV): 5.16Osc. strength : 5.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.7155 102a 0.2765 2.75
97a -4.7247 108a 0.9392 2.46
97a -4.7247 112a 1.1858 1.55
99a -4.7014 104a 0.5235 1.16
99a -4.7014 108a 0.9392 4.6
99a -4.7014 109a 0.9811 3.61
99a -4.7014 110a 1.0441 10.57
99a -4.7014 111a 1.1169 3.39
99a -4.7014 112a 1.1858 7.77
99a -4.7014 113a 1.2933 4.58

48 singlet∆E (eV): 5.17Osc. strength : 9.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -5.8031 102a 0.2765 1.58
96a -5.4170 103a 0.3425 1.46
96a -5.4170 105a 0.5862 1.28
97a -4.7247 104a 0.5235 4.17
97a -4.7247 105a 0.5862 1.34
97a -4.7247 108a 0.9392 13.68
97a -4.7247 109a 0.9811 2.72
97a -4.7247 110a 1.0441 19.79
97a -4.7247 118a 1.6312 2.33
98a -4.7126 108a 0.9392 1.01

49 singlet∆E (eV): 5.18Osc. strength : 3.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.7909 102a 0.2765 2.62
87a -6.7909 103a 0.3425 8.64
90a -6.2276 101a 0.2576 3.13
92a -5.9259 101a 0.2576 18.61
93a -5.8991 101a 0.2576 19.75
94a -5.8031 102a 0.2765 2.17
95a -5.7155 101a 0.2576 12.14
95a -5.7155 102a 0.2765 3.36
96a -5.4170 103a 0.3425 5.17
100a -4.3720 112a 1.1858 1.04

50 singlet∆E (eV): 5.18Osc. strength : 3.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.8991 101a 0.2576 1.12
95a -5.7155 102a 0.2765 9.11
95a -5.7155 103a 0.3425 1.02
95a -5.7155 104a 0.5235 1.43
96a -5.4170 102a 0.2765 1.26
96a -5.4170 105a 0.5862 4.49
96a -5.4170 107a 0.8345 1.09
97a -4.7247 109a 0.9811 1.39
97a -4.7247 110a 1.0441 4.41
97a -4.7247 111a 1.1169 1.62

51 singlet∆E (eV): 5.19Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.7155 101a 0.2576 1.83
95a -5.7155 102a 0.2765 3
96a -5.4170 105a 0.5862 1.09
96a -5.4170 106a 0.8135 1.5
97a -4.7247 107a 0.8345 1.19
97a -4.7247 108a 0.9392 1.02
97a -4.7247 112a 1.1858 2.64
99a -4.7014 107a 0.8345 3.87
99a -4.7014 108a 0.9392 2.87
99a -4.7014 109a 0.9811 6.39

52 singlet∆E (eV): 5.20Osc. strength : 1.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -4.7126 104a 0.5235 5.3
98a -4.7126 108a 0.9392 7.1
98a -4.7126 109a 0.9811 2.12
98a -4.7126 110a 1.0441 40.93
98a -4.7126 111a 1.1169 18.99
98a -4.7126 115a 1.3540 1.42
98a -4.7126 117a 1.4995 1.26
98a -4.7126 120a 1.7564 3.17
98a -4.7126 123a 2.1165 1.44
99a -4.7014 109a 0.9811 1.04

53 singlet∆E (eV): 5.21Osc. strength : 2.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -5.8031 102a 0.2765 2.7
95a -5.7155 102a 0.2765 15.37
95a -5.7155 104a 0.5235 1.75
96a -5.4170 105a 0.5862 7.71
97a -4.7247 108a 0.9392 2.11
98a -4.7126 110a 1.0441 1.58
99a -4.7014 108a 0.9392 16.2
99a -4.7014 109a 0.9811 1.78
99a -4.7014 110a 1.0441 2.03
99a -4.7014 111a 1.1169 3.15

54 singlet∆E (eV): 5.24Osc. strength : 2.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.8991 105a 0.5862 1.3
94a -5.8031 101a 0.2576 1.52
94a -5.8031 102a 0.2765 9.86
94a -5.8031 103a 0.3425 2.13
94a -5.8031 104a 0.5235 2.38
95a -5.7155 101a 0.2576 2.78
95a -5.7155 102a 0.2765 17.92
95a -5.7155 104a 0.5235 2.24
95a -5.7155 105a 0.5862 1.34
96a -5.4170 103a 0.3425 1.95

55 singlet∆E (eV): 5.24Osc. strength : 4.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -5.8031 102a 0.2765 2.77
95a -5.7155 101a 0.2576 2.26
95a -5.7155 102a 0.2765 6.25
98a -4.7126 106a 0.8135 17.12
98a -4.7126 107a 0.8345 3.31
98a -4.7126 108a 0.9392 18.3
98a -4.7126 109a 0.9811 8.62
98a -4.7126 110a 1.0441 6.16
98a -4.7126 111a 1.1169 9.69
98a -4.7126 112a 1.1858 5.51

56 singlet∆E (eV): 5.26Osc. strength : 2.92E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.8991 101a 0.2576 2.39
94a -5.8031 101a 0.2576 2.36
95a -5.7155 101a 0.2576 9.46
97a -4.7247 105a 0.5862 1.26
97a -4.7247 106a 0.8135 20.71
97a -4.7247 107a 0.8345 2.42
97a -4.7247 108a 0.9392 4.6
97a -4.7247 110a 1.0441 2.37
97a -4.7247 111a 1.1169 20.06
97a -4.7247 112a 1.1858 14.22

57 singlet∆E (eV): 5.26Osc. strength : 3.84E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.9259 101a 0.2576 3.97
93a -5.8991 101a 0.2576 11.13
94a -5.8031 101a 0.2576 13.25
94a -5.8031 103a 0.3425 1.34
95a -5.7155 101a 0.2576 43.54
95a -5.7155 102a 0.2765 1.2
97a -4.7247 106a 0.8135 4.49
97a -4.7247 110a 1.0441 1.15
97a -4.7247 111a 1.1169 3.95
97a -4.7247 112a 1.1858 1.89

58 singlet∆E (eV): 5.29Osc. strength : 8.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.8991 103a 0.3425 1.39
94a -5.8031 102a 0.2765 7.08
94a -5.8031 103a 0.3425 3.07
94a -5.8031 104a 0.5235 1.34
95a -5.7155 103a 0.3425 1.51
96a -5.4170 105a 0.5862 11.2
97a -4.7247 109a 0.9811 1.52
97a -4.7247 110a 1.0441 1.59
99a -4.7014 108a 0.9392 2.85
99a -4.7014 109a 0.9811 13.97

59 singlet∆E (eV): 5.31Osc. strength : 1.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.7155 103a 0.3425 2.14
98a -4.7126 105a 0.5862 1.14
98a -4.7126 107a 0.8345 7.68
98a -4.7126 108a 0.9392 4.76
98a -4.7126 109a 0.9811 27.5
98a -4.7126 110a 1.0441 5.87
98a -4.7126 111a 1.1169 10.03
98a -4.7126 113a 1.2933 5.28
98a -4.7126 114a 1.3278 4.06
98a -4.7126 115a 1.3540 3.9

60 singlet∆E (eV): 5.31Osc. strength : 4.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.9259 102a 0.2765 1.31
93a -5.8991 103a 0.3425 1.81
94a -5.8031 101a 0.2576 3.83
94a -5.8031 102a 0.2765 4.68
94a -5.8031 103a 0.3425 3.89
95a -5.7155 102a 0.2765 6.45
95a -5.7155 103a 0.3425 23.09
96a -5.4170 104a 0.5235 1.11
98a -4.7126 108a 0.9392 1.38
98a -4.7126 109a 0.9811 5.1

61 singlet∆E (eV): 5.32Osc. strength : 1.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.8991 102a 0.2765 7.2
93a -5.8991 103a 0.3425 1.31
93a -5.8991 104a 0.5235 1.15
94a -5.8031 101a 0.2576 2.39
94a -5.8031 103a 0.3425 4.57
95a -5.7155 101a 0.2576 1.1
95a -5.7155 103a 0.3425 2.61
95a -5.7155 105a 0.5862 1.87
96a -5.4170 105a 0.5862 2.82
97a -4.7247 108a 0.9392 4.67

62 singlet∆E (eV): 5.33Osc. strength : 3.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.9259 102a 0.2765 2.07
93a -5.8991 102a 0.2765 3.77
94a -5.8031 101a 0.2576 2.07
94a -5.8031 103a 0.3425 2.48
95a -5.7155 101a 0.2576 1.02
95a -5.7155 105a 0.5862 1.51
96a -5.4170 105a 0.5862 1.7
97a -4.7247 108a 0.9392 14.28
97a -4.7247 109a 0.9811 36.33
97a -4.7247 110a 1.0441 1.37

63 singlet∆E (eV): 5.34Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.8991 102a 0.2765 4.61
93a -5.8991 103a 0.3425 1.16
94a -5.8031 101a 0.2576 39.91
94a -5.8031 102a 0.2765 6.46
94a -5.8031 103a 0.3425 4.74
95a -5.7155 101a 0.2576 9.15
95a -5.7155 103a 0.3425 13.54
99a -4.7014 115a 1.3540 3.15
99a -4.7014 117a 1.4995 1.45

64 singlet∆E (eV): 5.35Osc. strength : 6.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.9259 102a 0.2765 1.45
93a -5.8991 101a 0.2576 1.29
93a -5.8991 102a 0.2765 3.97
94a -5.8031 101a 0.2576 2.52
94a -5.8031 102a 0.2765 5.17
94a -5.8031 103a 0.3425 4.33
96a -5.4170 102a 0.2765 1.14
96a -5.4170 104a 0.5235 1.3
96a -5.4170 106a 0.8135 2.2
96a -5.4170 110a 1.0441 1.29

65 singlet∆E (eV): 5.36Osc. strength : 5.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.9259 102a 0.2765 3.71
92a -5.9259 104a 0.5235 1.4
93a -5.8991 101a 0.2576 1.43
93a -5.8991 102a 0.2765 12.07
93a -5.8991 103a 0.3425 1.21
93a -5.8991 104a 0.5235 2.17
94a -5.8031 101a 0.2576 19
94a -5.8031 105a 0.5862 2.2
95a -5.7155 101a 0.2576 7.04
95a -5.7155 103a 0.3425 16.59

66 singlet∆E (eV): 5.36Osc. strength : 2.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -5.8031 102a 0.2765 1.01
96a -5.4170 107a 0.8345 1.17
97a -4.7247 108a 0.9392 1.63
98a -4.7126 106a 0.8135 2.73
98a -4.7126 108a 0.9392 16.22
98a -4.7126 110a 1.0441 1.04
98a -4.7126 111a 1.1169 5.57
98a -4.7126 112a 1.1858 13.48
98a -4.7126 113a 1.2933 8.25
98a -4.7126 116a 1.4523 6.89

67 singlet∆E (eV): 5.37Osc. strength : 3.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.9259 102a 0.2765 1.39
94a -5.8031 102a 0.2765 2.41
95a -5.7155 102a 0.2765 1.34
96a -5.4170 107a 0.8345 3.08
97a -4.7247 117a 1.4995 1.38
98a -4.7126 108a 0.9392 6.45
98a -4.7126 111a 1.1169 3.77
98a -4.7126 112a 1.1858 6.62
98a -4.7126 113a 1.2933 3.83
98a -4.7126 116a 1.4523 3.48

68 singlet∆E (eV): 5.39Osc. strength : 8.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.9259 102a 0.2765 1.51
94a -5.8031 102a 0.2765 1.72
96a -5.4170 104a 0.5235 4.54
97a -4.7247 105a 0.5862 2.25
97a -4.7247 106a 0.8135 1.01
97a -4.7247 108a 0.9392 1.52
97a -4.7247 109a 0.9811 1.32
97a -4.7247 110a 1.0441 9.01
97a -4.7247 111a 1.1169 3.14
97a -4.7247 113a 1.2933 23.02

69 singlet∆E (eV): 5.41Osc. strength : 2.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.9259 102a 0.2765 2.5
93a -5.8991 101a 0.2576 1.33
93a -5.8991 102a 0.2765 4.45
94a -5.8031 101a 0.2576 1.59
94a -5.8031 102a 0.2765 7.24
94a -5.8031 103a 0.3425 26.85
95a -5.7155 103a 0.3425 10.15
96a -5.4170 104a 0.5235 12.04
97a -4.7247 108a 0.9392 1.06
97a -4.7247 113a 1.2933 1.29

70 singlet∆E (eV): 5.42Osc. strength : 3.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.9259 102a 0.2765 1.14
93a -5.8991 102a 0.2765 9.68
94a -5.8031 103a 0.3425 14.03
95a -5.7155 102a 0.2765 1.93
95a -5.7155 103a 0.3425 2.82
95a -5.7155 104a 0.5235 1.53
96a -5.4170 102a 0.2765 3.5
96a -5.4170 103a 0.3425 2.2
96a -5.4170 104a 0.5235 28.02
97a -4.7247 108a 0.9392 1.75

71 singlet∆E (eV): 5.44Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.9259 102a 0.2765 14.14
92a -5.9259 106a 0.8135 1.25
93a -5.8991 102a 0.2765 5.38
94a -5.8031 102a 0.2765 4.05
95a -5.7155 103a 0.3425 2.91
96a -5.4170 102a 0.2765 1.04
96a -5.4170 103a 0.3425 1.48
96a -5.4170 104a 0.5235 17.1
96a -5.4170 105a 0.5862 1.18
99a -4.7014 110a 1.0441 1.15

72 singlet∆E (eV): 5.45Osc. strength : 3.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.9259 102a 0.2765 16.28
93a -5.8991 102a 0.2765 6.96
94a -5.8031 103a 0.3425 1.31
95a -5.7155 102a 0.2765 1.67
95a -5.7155 106a 0.8135 1.03
96a -5.4170 105a 0.5862 1.69
97a -4.7247 113a 1.2933 1.16
97a -4.7247 117a 1.4995 3.37
99a -4.7014 110a 1.0441 3.54
99a -4.7014 113a 1.2933 4.28

73 singlet∆E (eV): 5.45Osc. strength : 5.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2276 106a 0.8135 1.05
92a -5.9259 102a 0.2765 7.81
92a -5.9259 106a 0.8135 1.64
93a -5.8991 103a 0.3425 2.52
97a -4.7247 114a 1.3278 3.26
97a -4.7247 116a 1.4523 1.25
98a -4.7126 114a 1.3278 1.9
99a -4.7014 113a 1.2933 2.74
99a -4.7014 114a 1.3278 22.17
99a -4.7014 116a 1.4523 6.65

74 singlet∆E (eV): 5.47Osc. strength : 2.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2276 106a 0.8135 7.3
91a -6.1770 103a 0.3425 1.04
91a -6.1770 106a 0.8135 1.98
91a -6.1770 111a 1.1169 5.48
91a -6.1770 112a 1.1858 2.99
92a -5.9259 101a 0.2576 2.88
92a -5.9259 103a 0.3425 7.64
92a -5.9259 106a 0.8135 8.89
94a -5.8031 102a 0.2765 1.02
95a -5.7155 103a 0.3425 1.33

75 singlet∆E (eV): 5.48Osc. strength : 3.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.1770 106a 0.8135 1.31
92a -5.9259 102a 0.2765 2.1
94a -5.8031 102a 0.2765 1.05
96a -5.4170 104a 0.5235 3.56
96a -5.4170 106a 0.8135 1.55
97a -4.7247 107a 0.8345 1.33
97a -4.7247 110a 1.0441 2.04
97a -4.7247 112a 1.1858 4.56
97a -4.7247 113a 1.2933 5.77
97a -4.7247 114a 1.3278 3.31

76 singlet∆E (eV): 5.48Osc. strength : 5.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2276 106a 0.8135 5.41
91a -6.1770 111a 1.1169 3.04
91a -6.1770 112a 1.1858 1.67
92a -5.9259 101a 0.2576 3.43
92a -5.9259 102a 0.2765 1.51
92a -5.9259 103a 0.3425 2.96
92a -5.9259 106a 0.8135 6.55
92a -5.9259 107a 0.8345 1.19
93a -5.8991 101a 0.2576 1.83
96a -5.4170 106a 0.8135 1.41

77 singlet∆E (eV): 5.48Osc. strength : 7.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2276 111a 1.1169 1.19
91a -6.1770 106a 0.8135 6.04
94a -5.8031 102a 0.2765 2.36
96a -5.4170 105a 0.5862 3.9
96a -5.4170 106a 0.8135 10.76
96a -5.4170 107a 0.8345 2.97
97a -4.7247 114a 1.3278 1.2
98a -4.7126 114a 1.3278 2.3
99a -4.7014 112a 1.1858 4.63
99a -4.7014 115a 1.3540 2.96

78 singlet∆E (eV): 5.49Osc. strength : 1.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.9259 101a 0.2576 5.92
92a -5.9259 102a 0.2765 7
93a -5.8991 101a 0.2576 3.31
93a -5.8991 102a 0.2765 2.26
93a -5.8991 103a 0.3425 4.13
94a -5.8031 102a 0.2765 4.99
95a -5.7155 102a 0.2765 2.44
95a -5.7155 103a 0.3425 1.77
96a -5.4170 105a 0.5862 15.89
96a -5.4170 106a 0.8135 5.8

79 singlet∆E (eV): 5.50Osc. strength : 8.39E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.1770 106a 0.8135 3.09
92a -5.9259 101a 0.2576 17.28
92a -5.9259 103a 0.3425 2.58
93a -5.8991 101a 0.2576 12.52
93a -5.8991 103a 0.3425 4.95
94a -5.8031 101a 0.2576 1.15
94a -5.8031 103a 0.3425 1.11
96a -5.4170 105a 0.5862 1.89
96a -5.4170 106a 0.8135 19.64
98a -4.7126 111a 1.1169 1.29

80 singlet∆E (eV): 5.50Osc. strength : 9.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2276 111a 1.1169 5.58
90a -6.2276 112a 1.1858 3.24
91a -6.1770 101a 0.2576 1.01
91a -6.1770 103a 0.3425 3.12
91a -6.1770 106a 0.8135 24.11
91a -6.1770 107a 0.8345 2.61
91a -6.1770 110a 1.0441 2.02
92a -5.9259 101a 0.2576 1.7
92a -5.9259 106a 0.8135 1.03
92a -5.9259 107a 0.8345 1.47

81 singlet∆E (eV): 5.51Osc. strength : 4.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.9259 101a 0.2576 2.5
93a -5.8991 101a 0.2576 2.69
96a -5.4170 106a 0.8135 2.73
97a -4.7247 112a 1.1858 1.31
98a -4.7126 107a 0.8345 1.95
98a -4.7126 111a 1.1169 1.59
98a -4.7126 112a 1.1858 15.61
98a -4.7126 114a 1.3278 22.88
98a -4.7126 115a 1.3540 6.36
98a -4.7126 116a 1.4523 5.67

82 singlet∆E (eV): 5.51Osc. strength : 1.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2276 106a 0.8135 1.04
92a -5.9259 101a 0.2576 15.73
92a -5.9259 102a 0.2765 3.77
92a -5.9259 103a 0.3425 1.48
92a -5.9259 106a 0.8135 1.75
93a -5.8991 101a 0.2576 17.64
93a -5.8991 103a 0.3425 1.34
94a -5.8031 102a 0.2765 3.65
94a -5.8031 103a 0.3425 2.85
96a -5.4170 105a 0.5862 11.38

83 singlet∆E (eV): 5.53Osc. strength : 4.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7247 109a 0.9811 2.41
97a -4.7247 111a 1.1169 1.22
97a -4.7247 112a 1.1858 9.58
97a -4.7247 113a 1.2933 4.32
97a -4.7247 114a 1.3278 27.81
97a -4.7247 117a 1.4995 14.25
97a -4.7247 118a 1.6312 1.88
97a -4.7247 119a 1.7013 2.38
97a -4.7247 120a 1.7564 3.58
97a -4.7247 121a 1.8960 1.35

84 singlet∆E (eV): 5.55Osc. strength : 6.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.7909 101a 0.2576 1.17
92a -5.9259 101a 0.2576 2.52
93a -5.8991 102a 0.2765 10.04
93a -5.8991 103a 0.3425 52.26
94a -5.8031 101a 0.2576 1
94a -5.8031 103a 0.3425 8.72
95a -5.7155 103a 0.3425 1.41
95a -5.7155 105a 0.5862 1.47
96a -5.4170 105a 0.5862 1.67
99a -4.7014 116a 1.4523 1.74

85 singlet∆E (eV): 5.56Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2276 102a 0.2765 1.6
90a -6.2276 105a 0.5862 1.54
91a -6.1770 102a 0.2765 4.86
91a -6.1770 103a 0.3425 1.25
91a -6.1770 104a 0.5235 1.18
92a -5.9259 103a 0.3425 1.37
92a -5.9259 105a 0.5862 1.68
93a -5.8991 102a 0.2765 1.3
94a -5.8031 106a 0.8135 2.43
95a -5.7155 105a 0.5862 2.57

86 singlet∆E (eV): 5.57Osc. strength : 4.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -5.8031 103a 0.3425 1.04
96a -5.4170 104a 0.5235 1.01
96a -5.4170 107a 0.8345 1.4
97a -4.7247 113a 1.2933 5.11
97a -4.7247 114a 1.3278 1.76
97a -4.7247 116a 1.4523 1.69
97a -4.7247 117a 1.4995 2.02
98a -4.7126 113a 1.2933 1.6
98a -4.7126 114a 1.3278 5.57
99a -4.7014 112a 1.1858 2.62

87 singlet∆E (eV): 5.59Osc. strength : 6.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2276 102a 0.2765 1.38
90a -6.2276 103a 0.3425 3.36
90a -6.2276 106a 0.8135 1.55
91a -6.1770 106a 0.8135 2.19
91a -6.1770 111a 1.1169 1.08
92a -5.9259 102a 0.2765 6.76
92a -5.9259 103a 0.3425 38.66
93a -5.8991 104a 0.5235 1.94
95a -5.7155 104a 0.5235 3.08
95a -5.7155 105a 0.5862 5.15

88 singlet∆E (eV): 5.60Osc. strength : 6.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.9259 103a 0.3425 2.54
97a -4.7247 111a 1.1169 1.63
97a -4.7247 112a 1.1858 3.99
97a -4.7247 114a 1.3278 6.95
97a -4.7247 115a 1.3540 32.12
97a -4.7247 116a 1.4523 6.67
97a -4.7247 117a 1.4995 12.04
97a -4.7247 120a 1.7564 6.48
98a -4.7126 114a 1.3278 1.76
98a -4.7126 117a 1.4995 3.35

89 singlet∆E (eV): 5.60Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.9259 103a 0.3425 3.15
97a -4.7247 117a 1.4995 6.89
97a -4.7247 120a 1.7564 1.43
98a -4.7126 109a 0.9811 2.42
98a -4.7126 111a 1.1169 1.18
98a -4.7126 112a 1.1858 1.32
98a -4.7126 114a 1.3278 8.72
98a -4.7126 115a 1.3540 6.54
98a -4.7126 117a 1.4995 30.32
98a -4.7126 118a 1.6312 1.6

90 singlet∆E (eV): 5.61Osc. strength : 5.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2276 102a 0.2765 4.95
91a -6.1770 102a 0.2765 1.66
91a -6.1770 105a 0.5862 1.51
92a -5.9259 103a 0.3425 5.44
92a -5.9259 104a 0.5235 1.62
92a -5.9259 105a 0.5862 2.02
95a -5.7155 102a 0.2765 1.95
95a -5.7155 104a 0.5235 2.4
95a -5.7155 105a 0.5862 1.97
96a -5.4170 107a 0.8345 21.46

91 singlet∆E (eV): 5.63Osc. strength : 7.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2276 102a 0.2765 1.65
92a -5.9259 103a 0.3425 4.79
95a -5.7155 102a 0.2765 1.05
95a -5.7155 104a 0.5235 2.04
96a -5.4170 107a 0.8345 9.03
98a -4.7126 110a 1.0441 1.67
98a -4.7126 112a 1.1858 3.19
98a -4.7126 113a 1.2933 24.59
98a -4.7126 114a 1.3278 1.72
98a -4.7126 115a 1.3540 13.89

92 singlet∆E (eV): 5.64Osc. strength : 2.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2276 102a 0.2765 6.98
91a -6.1770 102a 0.2765 5.96
91a -6.1770 104a 0.5235 1.98
91a -6.1770 105a 0.5862 3.34
92a -5.9259 103a 0.3425 6.34
92a -5.9259 104a 0.5235 3.04
92a -5.9259 105a 0.5862 1.07
93a -5.8991 103a 0.3425 5.15
93a -5.8991 106a 0.8135 2.43
95a -5.7155 105a 0.5862 8.96

93 singlet∆E (eV): 5.65Osc. strength : 7.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.1770 102a 0.2765 6.53
91a -6.1770 104a 0.5235 1.65
92a -5.9259 103a 0.3425 1.18
92a -5.9259 105a 0.5862 2.16
95a -5.7155 105a 0.5862 2.83
95a -5.7155 106a 0.8135 2.19
96a -5.4170 106a 0.8135 1.57
96a -5.4170 107a 0.8345 6.13
96a -5.4170 109a 0.9811 1.51
96a -5.4170 111a 1.1169 2.08

94 singlet∆E (eV): 5.67Osc. strength : 7.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.1770 102a 0.2765 1.25
94a -5.8031 104a 0.5235 2.36
94a -5.8031 105a 0.5862 8.32
95a -5.7155 104a 0.5235 7.42
95a -5.7155 105a 0.5862 13.06
96a -5.4170 109a 0.9811 1.65
96a -5.4170 110a 1.0441 4.75
99a -4.7014 113a 1.2933 2.34
99a -4.7014 114a 1.3278 5.38
99a -4.7014 116a 1.4523 6.11

95 singlet∆E (eV): 5.67Osc. strength : 2.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.1770 102a 0.2765 6.68
91a -6.1770 103a 0.3425 1.34
91a -6.1770 104a 0.5235 1.62
92a -5.9259 105a 0.5862 3.11
93a -5.8991 102a 0.2765 1.8
94a -5.8031 105a 0.5862 2.75
95a -5.7155 104a 0.5235 10.8
95a -5.7155 105a 0.5862 5.62
95a -5.7155 106a 0.8135 1.18
96a -5.4170 110a 1.0441 4.33

96 singlet∆E (eV): 5.70Osc. strength : 8.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.1770 102a 0.2765 6.18
91a -6.1770 103a 0.3425 1.28
91a -6.1770 104a 0.5235 1.57
92a -5.9259 105a 0.5862 1.14
94a -5.8031 105a 0.5862 4.38
95a -5.7155 102a 0.2765 1.15
95a -5.7155 104a 0.5235 35.77
95a -5.7155 106a 0.8135 3.45
95a -5.7155 107a 0.8345 3.11
95a -5.7155 109a 0.9811 1.32

97 singlet∆E (eV): 5.71Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2276 102a 0.2765 1.94
91a -6.1770 102a 0.2765 1.96
92a -5.9259 105a 0.5862 2.88
94a -5.8031 102a 0.2765 3.41
94a -5.8031 104a 0.5235 10.69
95a -5.7155 102a 0.2765 1.88
95a -5.7155 103a 0.3425 1.4
95a -5.7155 104a 0.5235 7.97
95a -5.7155 105a 0.5862 4
95a -5.7155 106a 0.8135 3.95

98 singlet∆E (eV): 5.71Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2276 102a 0.2765 4.77
91a -6.1770 101a 0.2576 1.57
92a -5.9259 102a 0.2765 2.37
92a -5.9259 104a 0.5235 3.51
92a -5.9259 106a 0.8135 1.02
93a -5.8991 104a 0.5235 5.86
93a -5.8991 106a 0.8135 7.02
94a -5.8031 104a 0.5235 1.02
94a -5.8031 106a 0.8135 2.95
94a -5.8031 112a 1.1858 2.84

99 singlet∆E (eV): 5.72Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2276 102a 0.2765 2.92
90a -6.2276 103a 0.3425 1.02
91a -6.1770 102a 0.2765 5.11
92a -5.9259 105a 0.5862 4.46
93a -5.8991 104a 0.5235 2.33
93a -5.8991 106a 0.8135 1.21
94a -5.8031 104a 0.5235 1.39
94a -5.8031 105a 0.5862 3.96
95a -5.7155 105a 0.5862 4.64
95a -5.7155 106a 0.8135 2.53

100 singlet∆E (eV): 5.73Osc. strength : 6.93E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2276 102a 0.2765 1.01
91a -6.1770 101a 0.2576 2.17
94a -5.8031 105a 0.5862 1.43
96a -5.4170 111a 1.1169 1.69
97a -4.7247 112a 1.1858 1.54
97a -4.7247 115a 1.3540 18.21
97a -4.7247 116a 1.4523 39.33
97a -4.7247 118a 1.6312 1.02
97a -4.7247 119a 1.7013 1.24
97a -4.7247 120a 1.7564 2.87

101 singlet∆E (eV): 5.75Osc. strength : 2.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2276 101a 0.2576 4.15
94a -5.8031 102a 0.2765 1.72
94a -5.8031 104a 0.5235 10.72
94a -5.8031 105a 0.5862 7.68
94a -5.8031 109a 0.9811 1.11
96a -5.4170 108a 0.9392 3.72
96a -5.4170 109a 0.9811 2.17
96a -5.4170 110a 1.0441 1.19
97a -4.7247 110a 1.0441 1.96
97a -4.7247 116a 1.4523 1.81

102 singlet∆E (eV): 5.76Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2276 102a 0.2765 1.34
92a -5.9259 104a 0.5235 3.91
93a -5.8991 102a 0.2765 2.04
93a -5.8991 104a 0.5235 4.48
93a -5.8991 106a 0.8135 1.76
94a -5.8031 103a 0.3425 1.05
94a -5.8031 104a 0.5235 5.3
94a -5.8031 105a 0.5862 6.23
94a -5.8031 106a 0.8135 13.07
95a -5.7155 105a 0.5862 8.77

103 singlet∆E (eV): 5.76Osc. strength : 5.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.9259 104a 0.5235 1.41
93a -5.8991 106a 0.8135 2.1
94a -5.8031 104a 0.5235 4.58
94a -5.8031 105a 0.5862 3.01
94a -5.8031 107a 0.8345 1.99
95a -5.7155 107a 0.8345 7.62
95a -5.7155 110a 1.0441 1.18
95a -5.7155 111a 1.1169 2.9
96a -5.4170 108a 0.9392 1.82
96a -5.4170 109a 0.9811 2.36

104 singlet∆E (eV): 5.77Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.7909 102a 0.2765 1.2
87a -6.7909 103a 0.3425 2.4
88a -6.6692 101a 0.2576 3.97
90a -6.2276 101a 0.2576 49.96
91a -6.1770 101a 0.2576 5.43
91a -6.1770 102a 0.2765 1.1
91a -6.1770 112a 1.1858 1.4
92a -5.9259 101a 0.2576 4.54
93a -5.8991 101a 0.2576 3.51
94a -5.8031 104a 0.5235 1.99

105 singlet∆E (eV): 5.78Osc. strength : 6.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.6692 101a 0.2576 2.26
90a -6.2276 101a 0.2576 3.26
91a -6.1770 101a 0.2576 37.43
92a -5.9259 101a 0.2576 1.79
92a -5.9259 103a 0.3425 1.81
92a -5.9259 106a 0.8135 1.07
93a -5.8991 104a 0.5235 1.09
94a -5.8031 104a 0.5235 3.15
94a -5.8031 105a 0.5862 4.94
94a -5.8031 106a 0.8135 4.45

106 singlet∆E (eV): 5.78Osc. strength : 4.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.1770 101a 0.2576 15.3
92a -5.9259 104a 0.5235 4.58
92a -5.9259 105a 0.5862 1.88
93a -5.8991 104a 0.5235 10.56
93a -5.8991 105a 0.5862 1.86
94a -5.8031 104a 0.5235 1.91
94a -5.8031 105a 0.5862 1.78
94a -5.8031 106a 0.8135 4.39
95a -5.7155 105a 0.5862 1.83
95a -5.7155 106a 0.8135 3.79

107 singlet∆E (eV): 5.79Osc. strength : 7.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.1770 101a 0.2576 8.4
93a -5.8991 106a 0.8135 3.08
94a -5.8031 104a 0.5235 5.39
94a -5.8031 105a 0.5862 6.6
94a -5.8031 106a 0.8135 1.07
94a -5.8031 112a 1.1858 1.04
95a -5.7155 104a 0.5235 1.39
95a -5.7155 106a 0.8135 9.9
95a -5.7155 107a 0.8345 17.27
96a -5.4170 109a 0.9811 3.15

108 singlet∆E (eV): 5.80Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -5.8031 105a 0.5862 4.15
94a -5.8031 107a 0.8345 5.76
95a -5.7155 107a 0.8345 1.25
96a -5.4170 108a 0.9392 3.7
96a -5.4170 109a 0.9811 3.73
96a -5.4170 115a 1.3540 1.35
96a -5.4170 117a 1.4995 1.03
97a -4.7247 114a 1.3278 1.34
97a -4.7247 116a 1.4523 1.83
97a -4.7247 117a 1.4995 1.58

109 singlet∆E (eV): 5.81Osc. strength : 1.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.1770 101a 0.2576 1.4
93a -5.8991 104a 0.5235 1.48
97a -4.7247 119a 1.7013 1.22
98a -4.7126 110a 1.0441 4.07
98a -4.7126 113a 1.2933 1.2
98a -4.7126 115a 1.3540 1.47
98a -4.7126 116a 1.4523 1.5
98a -4.7126 117a 1.4995 1.3
98a -4.7126 118a 1.6312 7.79
98a -4.7126 119a 1.7013 31.86

110 singlet∆E (eV): 5.81Osc. strength : 8.28E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -5.8031 102a 0.2765 1.24
94a -5.8031 104a 0.5235 7.85
94a -5.8031 105a 0.5862 1.75
94a -5.8031 107a 0.8345 2.59
95a -5.7155 105a 0.5862 1.25
96a -5.4170 109a 0.9811 4.01
97a -4.7247 118a 1.6312 1.21
98a -4.7126 110a 1.0441 1.16
98a -4.7126 115a 1.3540 1.63
98a -4.7126 118a 1.6312 3.24

111 singlet∆E (eV): 5.82Osc. strength : 7.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.1770 101a 0.2576 1.28
94a -5.8031 104a 0.5235 1.38
94a -5.8031 107a 0.8345 1.28
95a -5.7155 107a 0.8345 1.23
96a -5.4170 108a 0.9392 1.37
97a -4.7247 114a 1.3278 7.5
97a -4.7247 115a 1.3540 2.93
97a -4.7247 116a 1.4523 1.2
97a -4.7247 117a 1.4995 1.17
97a -4.7247 118a 1.6312 6.45

112 singlet∆E (eV): 5.82Osc. strength : 3.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.6692 106a 0.8135 1.02
89a -6.4247 101a 0.2576 1.5
89a -6.4247 103a 0.3425 1.77
90a -6.2276 102a 0.2765 2.16
90a -6.2276 103a 0.3425 8.48
90a -6.2276 104a 0.5235 1.2
90a -6.2276 106a 0.8135 2.85
91a -6.1770 101a 0.2576 1.07
91a -6.1770 105a 0.5862 1.92
92a -5.9259 102a 0.2765 2.29

113 singlet∆E (eV): 5.84Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.4247 102a 0.2765 2.98
90a -6.2276 102a 0.2765 14.19
90a -6.2276 104a 0.5235 3.86
91a -6.1770 101a 0.2576 1.39
91a -6.1770 105a 0.5862 1.65
92a -5.9259 104a 0.5235 11.39
92a -5.9259 107a 0.8345 1.22
93a -5.8991 104a 0.5235 5.13
93a -5.8991 106a 0.8135 1.83
93a -5.8991 107a 0.8345 1.01

114 singlet∆E (eV): 5.84Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.6692 101a 0.2576 2.48
89a -6.4247 101a 0.2576 1.98
90a -6.2276 101a 0.2576 2.26
90a -6.2276 102a 0.2765 5.2
90a -6.2276 103a 0.3425 4.61
91a -6.1770 115a 1.3540 1.15
92a -5.9259 103a 0.3425 1.65
92a -5.9259 104a 0.5235 2.21
92a -5.9259 107a 0.8345 1.26
92a -5.9259 110a 1.0441 1.36

115 singlet∆E (eV): 5.85Osc. strength : 3.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.4247 102a 0.2765 5.78
90a -6.2276 102a 0.2765 1.31
90a -6.2276 103a 0.3425 2.1
91a -6.1770 102a 0.2765 8.42
91a -6.1770 103a 0.3425 7.67
92a -5.9259 105a 0.5862 3.19
92a -5.9259 106a 0.8135 1.13
92a -5.9259 111a 1.1169 1.98
92a -5.9259 115a 1.3540 1.03
93a -5.8991 105a 0.5862 3.34

116 singlet∆E (eV): 5.85Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.6692 101a 0.2576 1.36
89a -6.4247 101a 0.2576 1.19
90a -6.2276 102a 0.2765 1.59
92a -5.9259 106a 0.8135 2.11
93a -5.8991 105a 0.5862 18.31
94a -5.8031 106a 0.8135 4.2
94a -5.8031 107a 0.8345 1.79
94a -5.8031 108a 0.9392 1.47
95a -5.7155 106a 0.8135 1.05
95a -5.7155 107a 0.8345 2.26

117 singlet∆E (eV): 5.86Osc. strength : 6.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.4247 102a 0.2765 1.2
90a -6.2276 102a 0.2765 2.04
91a -6.1770 103a 0.3425 1.46
93a -5.8991 105a 0.5862 1.76
94a -5.8031 105a 0.5862 1.39
94a -5.8031 107a 0.8345 1.94
95a -5.7155 107a 0.8345 5.66
96a -5.4170 109a 0.9811 2.61
96a -5.4170 111a 1.1169 1.82
97a -4.7247 113a 1.2933 1.09

118 singlet∆E (eV): 5.86Osc. strength : 9.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2276 102a 0.2765 3.56
93a -5.8991 104a 0.5235 2.79
93a -5.8991 105a 0.5862 11.37
94a -5.8031 104a 0.5235 2.21
94a -5.8031 106a 0.8135 2.26
94a -5.8031 107a 0.8345 5.22
95a -5.7155 106a 0.8135 2.2
95a -5.7155 111a 1.1169 1.18
96a -5.4170 108a 0.9392 8.34
96a -5.4170 109a 0.9811 10.98

119 singlet∆E (eV): 5.87Osc. strength : 8.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.6692 101a 0.2576 2.46
89a -6.4247 101a 0.2576 2.83
89a -6.4247 103a 0.3425 1.17
90a -6.2276 101a 0.2576 3.58
91a -6.1770 101a 0.2576 1.23
91a -6.1770 102a 0.2765 5.18
91a -6.1770 103a 0.3425 5.79
92a -5.9259 104a 0.5235 1.9
92a -5.9259 105a 0.5862 1.91
92a -5.9259 112a 1.1858 1.06

120 singlet∆E (eV): 5.88Osc. strength : 7.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.6692 101a 0.2576 1.75
89a -6.4247 101a 0.2576 1.94
90a -6.2276 101a 0.2576 1.54
91a -6.1770 102a 0.2765 1.39
91a -6.1770 103a 0.3425 3.12
92a -5.9259 104a 0.5235 5.58
92a -5.9259 105a 0.5862 3.21
93a -5.8991 103a 0.3425 1.71
93a -5.8991 105a 0.5862 4.88
93a -5.8991 106a 0.8135 2.88

121 singlet∆E (eV): 5.89Osc. strength : 3.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.4247 102a 0.2765 1.68
90a -6.2276 103a 0.3425 1.98
91a -6.1770 103a 0.3425 7.21
92a -5.9259 102a 0.2765 2.42
92a -5.9259 103a 0.3425 1.62
92a -5.9259 104a 0.5235 18.31
92a -5.9259 105a 0.5862 1.7
93a -5.8991 102a 0.2765 1.62
93a -5.8991 104a 0.5235 11.49
93a -5.8991 105a 0.5862 1.12

122 singlet∆E (eV): 5.89Osc. strength : 8.90E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.7909 103a 0.3425 1.2
88a -6.6692 101a 0.2576 5.36
89a -6.4247 101a 0.2576 10.54
89a -6.4247 106a 0.8135 1.9
90a -6.2276 101a 0.2576 2.08
90a -6.2276 103a 0.3425 3.97
91a -6.1770 103a 0.3425 3.26
92a -5.9259 106a 0.8135 4.83
93a -5.8991 104a 0.5235 4.38
93a -5.8991 105a 0.5862 2.66

123 singlet∆E (eV): 5.90Osc. strength : 4.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.6692 101a 0.2576 6.64
89a -6.4247 101a 0.2576 10.13
91a -6.1770 101a 0.2576 4.91
91a -6.1770 111a 1.1169 1.84
91a -6.1770 112a 1.1858 2.06
92a -5.9259 104a 0.5235 1.41
92a -5.9259 107a 0.8345 1.06
93a -5.8991 106a 0.8135 1.5
94a -5.8031 105a 0.5862 3.97
95a -5.7155 106a 0.8135 1.03

124 singlet∆E (eV): 5.90Osc. strength : 2.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2276 103a 0.3425 3.59
91a -6.1770 102a 0.2765 1.2
92a -5.9259 105a 0.5862 2.38
93a -5.8991 104a 0.5235 1.6
94a -5.8031 105a 0.5862 2.1
95a -5.7155 107a 0.8345 8.5
95a -5.7155 111a 1.1169 1.14
95a -5.7155 112a 1.1858 1.6
96a -5.4170 110a 1.0441 13.61
96a -5.4170 111a 1.1169 1.56

125 singlet∆E (eV): 5.91Osc. strength : 2.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.4247 101a 0.2576 4.31
89a -6.4247 102a 0.2765 12.85
90a -6.2276 101a 0.2576 2.19
90a -6.2276 103a 0.3425 5.33
90a -6.2276 105a 0.5862 1.08
91a -6.1770 103a 0.3425 4.91
91a -6.1770 111a 1.1169 2.63
91a -6.1770 112a 1.1858 3.05
92a -5.9259 104a 0.5235 1.28
92a -5.9259 105a 0.5862 10.28

126 singlet∆E (eV): 5.91Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.4247 102a 0.2765 1.78
90a -6.2276 112a 1.1858 1.16
91a -6.1770 101a 0.2576 1.78
91a -6.1770 103a 0.3425 2.38
94a -5.8031 105a 0.5862 2.07
95a -5.7155 107a 0.8345 3.98
96a -5.4170 108a 0.9392 1.35
96a -5.4170 110a 1.0441 5.88
96a -5.4170 111a 1.1169 1.99
97a -4.7247 116a 1.4523 1.6

127 singlet∆E (eV): 5.92Osc. strength : 6.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.6692 101a 0.2576 1.26
89a -6.4247 101a 0.2576 2.01
90a -6.2276 112a 1.1858 2.46
91a -6.1770 101a 0.2576 2.22
91a -6.1770 102a 0.2765 3.43
91a -6.1770 103a 0.3425 4.44
91a -6.1770 113a 1.2933 1.08
91a -6.1770 117a 1.4995 1.18
92a -5.9259 105a 0.5862 2.39
92a -5.9259 106a 0.8135 1.53

128 singlet∆E (eV): 5.93Osc. strength : 4.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.4247 102a 0.2765 8.17
89a -6.4247 103a 0.3425 4.7
89a -6.4247 106a 0.8135 4.22
89a -6.4247 112a 1.1858 1.21
89a -6.4247 115a 1.3540 1.59
90a -6.2276 103a 0.3425 14.31
91a -6.1770 103a 0.3425 3.17
91a -6.1770 105a 0.5862 1.04
91a -6.1770 106a 0.8135 1.3
93a -5.8991 106a 0.8135 1.05

129 singlet∆E (eV): 5.93Osc. strength : 4.48E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.4247 102a 0.2765 2.45
89a -6.4247 103a 0.3425 1.39
94a -5.8031 106a 0.8135 2.32
96a -5.4170 108a 0.9392 2.07
96a -5.4170 112a 1.1858 5.15
97a -4.7247 118a 1.6312 1.85
98a -4.7126 115a 1.3540 3.6
98a -4.7126 116a 1.4523 1.9
98a -4.7126 117a 1.4995 10.17
98a -4.7126 118a 1.6312 26.61

130 singlet∆E (eV): 5.94Osc. strength : 3.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.4247 103a 0.3425 1.1
90a -6.2276 101a 0.2576 1.46
90a -6.2276 111a 1.1169 1.81
91a -6.1770 101a 0.2576 2.84
91a -6.1770 102a 0.2765 2.59
91a -6.1770 103a 0.3425 12.33
91a -6.1770 106a 0.8135 2.04
91a -6.1770 111a 1.1169 7.39
91a -6.1770 112a 1.1858 4.96
91a -6.1770 113a 1.2933 1.02

131 singlet∆E (eV): 5.94Osc. strength : 9.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.4247 102a 0.2765 1.14
89a -6.4247 103a 0.3425 1.79
89a -6.4247 106a 0.8135 1.06
90a -6.2276 102a 0.2765 4.39
90a -6.2276 103a 0.3425 1.1
91a -6.1770 101a 0.2576 1.32
91a -6.1770 102a 0.2765 2.23
92a -5.9259 105a 0.5862 11.51
92a -5.9259 106a 0.8135 1.68
92a -5.9259 107a 0.8345 1.64

132 singlet∆E (eV): 5.95Osc. strength : 9.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.4247 101a 0.2576 2.46
89a -6.4247 102a 0.2765 12.32
89a -6.4247 103a 0.3425 1.18
89a -6.4247 104a 0.5235 1.2
90a -6.2276 102a 0.2765 1.24
90a -6.2276 103a 0.3425 4.19
90a -6.2276 106a 0.8135 2.99
90a -6.2276 112a 1.1858 1.9
91a -6.1770 103a 0.3425 3.74
91a -6.1770 112a 1.1858 1.5

133 singlet∆E (eV): 5.96Osc. strength : 3.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.4247 101a 0.2576 4.08
89a -6.4247 102a 0.2765 9.93
89a -6.4247 103a 0.3425 1.03
89a -6.4247 106a 0.8135 1.29
90a -6.2276 103a 0.3425 3.62
90a -6.2276 106a 0.8135 1.23
91a -6.1770 102a 0.2765 1.68
91a -6.1770 103a 0.3425 1.49
91a -6.1770 111a 1.1169 1.07
93a -5.8991 106a 0.8135 1.8

134 singlet∆E (eV): 5.96Osc. strength : 4.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2276 101a 0.2576 1.36
90a -6.2276 103a 0.3425 13.56
90a -6.2276 106a 0.8135 1.39
91a -6.1770 103a 0.3425 3.6
91a -6.1770 111a 1.1169 1.3
91a -6.1770 112a 1.1858 3.97
92a -5.9259 104a 0.5235 1.46
92a -5.9259 105a 0.5862 2.62
92a -5.9259 107a 0.8345 1.71
92a -5.9259 108a 0.9392 1.56

135 singlet∆E (eV): 5.98Osc. strength : 2.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.4247 101a 0.2576 5.13
89a -6.4247 103a 0.3425 1.68
89a -6.4247 115a 1.3540 1.11
90a -6.2276 106a 0.8135 1.96
92a -5.9259 104a 0.5235 2.72
92a -5.9259 106a 0.8135 1.2
92a -5.9259 107a 0.8345 6.49
93a -5.8991 105a 0.5862 1.66
93a -5.8991 106a 0.8135 7.09
93a -5.8991 107a 0.8345 19.19

136 singlet∆E (eV): 6.00Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.7909 103a 0.3425 1.74
88a -6.6692 101a 0.2576 14.57
89a -6.4247 101a 0.2576 32.99
89a -6.4247 102a 0.2765 2.02
89a -6.4247 103a 0.3425 8.49
89a -6.4247 111a 1.1169 1.26
89a -6.4247 112a 1.1858 1.8
90a -6.2276 101a 0.2576 3.36
92a -5.9259 105a 0.5862 2.95
93a -5.8991 107a 0.8345 5.53

137 singlet∆E (eV): 6.01Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.6692 101a 0.2576 2.15
89a -6.4247 101a 0.2576 3.76
89a -6.4247 102a 0.2765 1.8
89a -6.4247 103a 0.3425 5.29
89a -6.4247 106a 0.8135 2.48
92a -5.9259 105a 0.5862 1.98
92a -5.9259 106a 0.8135 3.38
92a -5.9259 107a 0.8345 1.6
93a -5.8991 107a 0.8345 2.96
94a -5.8031 106a 0.8135 4.36

138 singlet∆E (eV): 6.01Osc. strength : 6.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.4247 102a 0.2765 1.22
89a -6.4247 106a 0.8135 1.97
89a -6.4247 112a 1.1858 1.05
91a -6.1770 102a 0.2765 1.43
92a -5.9259 104a 0.5235 2.42
92a -5.9259 105a 0.5862 2.98
92a -5.9259 107a 0.8345 1.98
93a -5.8991 107a 0.8345 9.31
93a -5.8991 110a 1.0441 1.66
93a -5.8991 111a 1.1169 1.23

139 singlet∆E (eV): 6.02Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.6692 103a 0.3425 1.14
89a -6.4247 101a 0.2576 1.68
89a -6.4247 103a 0.3425 12.78
92a -5.9259 106a 0.8135 2.14
92a -5.9259 107a 0.8345 7.03
93a -5.8991 107a 0.8345 1.21
94a -5.8031 107a 0.8345 1.02
94a -5.8031 111a 1.1169 1.68
95a -5.7155 108a 0.9392 2.1
95a -5.7155 112a 1.1858 2.21

140 singlet∆E (eV): 6.02Osc. strength : 6.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.4247 103a 0.3425 1.06
92a -5.9259 106a 0.8135 1.96
93a -5.8991 111a 1.1169 1.88
93a -5.8991 112a 1.1858 1.4
94a -5.8031 111a 1.1169 1.96
97a -4.7247 117a 1.4995 4.79
97a -4.7247 118a 1.6312 5.16
97a -4.7247 119a 1.7013 3.55
97a -4.7247 121a 1.8960 15.64
97a -4.7247 124a 2.2686 1.29

141 singlet∆E (eV): 6.03Osc. strength : 3.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.6692 101a 0.2576 9.43
88a -6.6692 111a 1.1169 1.17
89a -6.4247 101a 0.2576 2.02
89a -6.4247 103a 0.3425 1.44
89a -6.4247 106a 0.8135 1.04
90a -6.2276 101a 0.2576 1.77
90a -6.2276 107a 0.8345 1.04
90a -6.2276 111a 1.1169 1.15
92a -5.9259 104a 0.5235 1.39
93a -5.8991 107a 0.8345 10.49

142 singlet∆E (eV): 6.05Osc. strength : 3.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.6692 101a 0.2576 2.83
89a -6.4247 101a 0.2576 1.18
89a -6.4247 103a 0.3425 2.32
89a -6.4247 106a 0.8135 1.07
90a -6.2276 102a 0.2765 2.21
93a -5.8991 106a 0.8135 3.32
93a -5.8991 107a 0.8345 1.01
94a -5.8031 107a 0.8345 2.48
95a -5.7155 108a 0.9392 4.23
95a -5.7155 109a 0.9811 4.15

143 singlet∆E (eV): 6.06Osc. strength : 5.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.4247 103a 0.3425 6.15
89a -6.4247 106a 0.8135 1.59
90a -6.2276 104a 0.5235 2.09
90a -6.2276 106a 0.8135 1.3
91a -6.1770 104a 0.5235 1.52
91a -6.1770 107a 0.8345 1.3
92a -5.9259 107a 0.8345 1.26
93a -5.8991 108a 0.9392 1.03
93a -5.8991 111a 1.1169 2.86
93a -5.8991 112a 1.1858 3.26

144 singlet∆E (eV): 6.08Osc. strength : 2.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.4247 102a 0.2765 1.26
89a -6.4247 103a 0.3425 3.35
94a -5.8031 108a 0.9392 3.04
95a -5.7155 109a 0.9811 3.35
95a -5.7155 111a 1.1169 1.16
96a -5.4170 114a 1.3278 3.81
96a -5.4170 116a 1.4523 1.71
97a -4.7247 123a 2.1165 1.22
98a -4.7126 116a 1.4523 2.47
98a -4.7126 118a 1.6312 5.85

145 singlet∆E (eV): 6.08Osc. strength : 2.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.6692 102a 0.2765 3.65
89a -6.4247 102a 0.2765 2.2
89a -6.4247 103a 0.3425 4.85
90a -6.2276 104a 0.5235 1.59
92a -5.9259 106a 0.8135 1.11
92a -5.9259 107a 0.8345 11.41
93a -5.8991 107a 0.8345 1.39
93a -5.8991 111a 1.1169 1.2
94a -5.8031 108a 0.9392 3.56
95a -5.7155 107a 0.8345 1.16

146 singlet∆E (eV): 6.10Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.6692 101a 0.2576 1.26
89a -6.4247 103a 0.3425 1.96
92a -5.9259 106a 0.8135 2.45
92a -5.9259 107a 0.8345 4.79
94a -5.8031 107a 0.8345 1.69
94a -5.8031 111a 1.1169 8.56
96a -5.4170 113a 1.2933 1.56
96a -5.4170 115a 1.3540 1.58
98a -4.7126 122a 2.0598 1.61
99a -4.7014 120a 1.7564 2.75

147 singlet∆E (eV): 6.10Osc. strength : 2.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.6692 102a 0.2765 5.13
89a -6.4247 102a 0.2765 1.27
89a -6.4247 106a 0.8135 1.75
91a -6.1770 107a 0.8345 2.01
92a -5.9259 107a 0.8345 12.93
93a -5.8991 104a 0.5235 1.32
93a -5.8991 107a 0.8345 3.91
93a -5.8991 109a 0.9811 2.16
93a -5.8991 110a 1.0441 1.12
94a -5.8031 108a 0.9392 3.1

148 singlet∆E (eV): 6.11Osc. strength : 6.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.6692 102a 0.2765 2.21
88a -6.6692 103a 0.3425 1.25
89a -6.4247 103a 0.3425 6.48
89a -6.4247 112a 1.1858 1.55
90a -6.2276 105a 0.5862 4.75
91a -6.1770 102a 0.2765 3.28
91a -6.1770 103a 0.3425 1.59
91a -6.1770 104a 0.5235 2.3
92a -5.9259 105a 0.5862 1.02
92a -5.9259 107a 0.8345 1.08

149 singlet∆E (eV): 6.11Osc. strength : 7.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.4247 106a 0.8135 1.09
90a -6.2276 104a 0.5235 3.32
90a -6.2276 105a 0.5862 1.52
91a -6.1770 102a 0.2765 1.85
91a -6.1770 104a 0.5235 1.66
93a -5.8991 108a 0.9392 1.53
93a -5.8991 111a 1.1169 1.18
93a -5.8991 112a 1.1858 1.17
95a -5.7155 108a 0.9392 7.35
95a -5.7155 109a 0.9811 19.12

150 singlet∆E (eV): 6.12Osc. strength : 2.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2276 104a 0.5235 1.05
90a -6.2276 105a 0.5862 1.81
94a -5.8031 108a 0.9392 4.47
94a -5.8031 111a 1.1169 3.11
95a -5.7155 108a 0.9392 5.35
95a -5.7155 109a 0.9811 4.47
95a -5.7155 110a 1.0441 10.99
95a -5.7155 111a 1.1169 3.38
96a -5.4170 114a 1.3278 4.44
96a -5.4170 115a 1.3540 2.58

151 singlet∆E (eV): 6.13Osc. strength : 2.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2276 102a 0.2765 11.22
90a -6.2276 103a 0.3425 7.69
90a -6.2276 104a 0.5235 3.76
90a -6.2276 107a 0.8345 1.13
90a -6.2276 109a 0.9811 1.68
91a -6.1770 102a 0.2765 1.03
91a -6.1770 104a 0.5235 2.53
91a -6.1770 105a 0.5862 36.01
92a -5.9259 107a 0.8345 1
92a -5.9259 108a 0.9392 1.65

152 singlet∆E (eV): 6.14Osc. strength : 6.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.6692 103a 0.3425 2.6
89a -6.4247 111a 1.1169 1.12
89a -6.4247 115a 1.3540 1.19
90a -6.2276 105a 0.5862 6.02
91a -6.1770 102a 0.2765 2.32
91a -6.1770 103a 0.3425 1.76
91a -6.1770 104a 0.5235 3.22
92a -5.9259 106a 0.8135 1.07
92a -5.9259 108a 0.9392 2.69
94a -5.8031 104a 0.5235 1.05

153 singlet∆E (eV): 6.15Osc. strength : 8.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.1770 105a 0.5862 1.37
92a -5.9259 106a 0.8135 2.3
93a -5.8991 106a 0.8135 1.84
93a -5.8991 107a 0.8345 1.28
93a -5.8991 108a 0.9392 2.04
94a -5.8031 108a 0.9392 1.62
94a -5.8031 109a 0.9811 1.24
94a -5.8031 111a 1.1169 1.09
95a -5.7155 106a 0.8135 1.43
95a -5.7155 108a 0.9392 5.95

154 singlet∆E (eV): 6.15Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.4247 111a 1.1169 1.19
89a -6.4247 115a 1.3540 1.03
90a -6.2276 105a 0.5862 2.47
91a -6.1770 102a 0.2765 1.26
91a -6.1770 104a 0.5235 3.12
91a -6.1770 105a 0.5862 1.67
92a -5.9259 106a 0.8135 1.76
92a -5.9259 108a 0.9392 1.03
94a -5.8031 107a 0.8345 1.7
94a -5.8031 109a 0.9811 1.48

155 singlet∆E (eV): 6.16Osc. strength : 2.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2276 105a 0.5862 1.87
91a -6.1770 104a 0.5235 3.51
95a -5.7155 107a 0.8345 1.02
95a -5.7155 110a 1.0441 9.49
95a -5.7155 113a 1.2933 1.44
96a -5.4170 113a 1.2933 3.46
97a -4.7247 118a 1.6312 1.05
97a -4.7247 119a 1.7013 9.94
97a -4.7247 121a 1.8960 1.42
97a -4.7247 122a 2.0598 17.72

156 singlet∆E (eV): 6.16Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.6692 102a 0.2765 1.9
91a -6.1770 103a 0.3425 1
91a -6.1770 104a 0.5235 5.06
92a -5.9259 104a 0.5235 1.22
92a -5.9259 108a 0.9392 1.65
94a -5.8031 109a 0.9811 3.46
95a -5.7155 108a 0.9392 1.68
95a -5.7155 110a 1.0441 9.28
95a -5.7155 111a 1.1169 2.75
96a -5.4170 113a 1.2933 1.65

157 singlet∆E (eV): 6.17Osc. strength : 7.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.6692 102a 0.2765 3.01
90a -6.2276 105a 0.5862 4.4
90a -6.2276 107a 0.8345 2.22
91a -6.1770 102a 0.2765 2.07
91a -6.1770 103a 0.3425 1.44
91a -6.1770 104a 0.5235 4.17
91a -6.1770 105a 0.5862 1.55
92a -5.9259 104a 0.5235 1.48
92a -5.9259 106a 0.8135 1.25
92a -5.9259 108a 0.9392 1.67

158 singlet∆E (eV): 6.17Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.6692 103a 0.3425 3.4
89a -6.4247 106a 0.8135 7.1
89a -6.4247 107a 0.8345 2.11
89a -6.4247 110a 1.0441 1
90a -6.2276 111a 1.1169 1.74
91a -6.1770 104a 0.5235 2.12
92a -5.9259 111a 1.1169 4.12
93a -5.8991 106a 0.8135 1.35
93a -5.8991 108a 0.9392 3.49
93a -5.8991 111a 1.1169 4

159 singlet∆E (eV): 6.18Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.7909 102a 0.2765 1.02
88a -6.6692 103a 0.3425 3.29
90a -6.2276 104a 0.5235 12
90a -6.2276 105a 0.5862 1.67
90a -6.2276 107a 0.8345 1.58
91a -6.1770 104a 0.5235 6.56
91a -6.1770 105a 0.5862 1.08
92a -5.9259 109a 0.9811 4.57
93a -5.8991 107a 0.8345 1.15
93a -5.8991 108a 0.9392 9.19

160 singlet∆E (eV): 6.19Osc. strength : 2.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.6692 102a 0.2765 1.22
88a -6.6692 103a 0.3425 1
90a -6.2276 104a 0.5235 5.29
90a -6.2276 105a 0.5862 1.95
92a -5.9259 111a 1.1169 1.21
93a -5.8991 106a 0.8135 3.56
93a -5.8991 111a 1.1169 3.18
94a -5.8031 110a 1.0441 1.53
94a -5.8031 111a 1.1169 1.51
95a -5.7155 110a 1.0441 1.19

161 singlet∆E (eV): 6.20Osc. strength : 3.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.7909 102a 0.2765 1.94
88a -6.6692 102a 0.2765 1.96
90a -6.2276 106a 0.8135 1.28
91a -6.1770 104a 0.5235 3.06
92a -5.9259 106a 0.8135 3.05
92a -5.9259 107a 0.8345 1.03
93a -5.8991 106a 0.8135 3.77
94a -5.8031 107a 0.8345 2.46
94a -5.8031 108a 0.9392 2.4
94a -5.8031 109a 0.9811 4.97

162 singlet∆E (eV): 6.20Osc. strength : 1.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.7909 101a 0.2576 1.35
87a -6.7909 102a 0.2765 2.12
87a -6.7909 104a 0.5235 1.04
88a -6.6692 102a 0.2765 7.99
88a -6.6692 103a 0.3425 7.19
89a -6.4247 102a 0.2765 1.05
89a -6.4247 106a 0.8135 1.47
89a -6.4247 107a 0.8345 3.97
90a -6.2276 104a 0.5235 2.16
90a -6.2276 105a 0.5862 6.38

163 singlet∆E (eV): 6.21Osc. strength : 2.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.6692 103a 0.3425 2.64
90a -6.2276 104a 0.5235 2.08
90a -6.2276 105a 0.5862 4.64
90a -6.2276 106a 0.8135 1.01
91a -6.1770 104a 0.5235 4.23
91a -6.1770 105a 0.5862 1.8
91a -6.1770 111a 1.1169 1.06
92a -5.9259 107a 0.8345 3.42
92a -5.9259 110a 1.0441 1.59
92a -5.9259 111a 1.1169 4.38

164 singlet∆E (eV): 6.22Osc. strength : 4.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.7909 102a 0.2765 2.73
88a -6.6692 102a 0.2765 12.63
89a -6.4247 102a 0.2765 1.23
90a -6.2276 104a 0.5235 6.96
90a -6.2276 105a 0.5862 11.47
91a -6.1770 104a 0.5235 10.09
91a -6.1770 105a 0.5862 7.78
91a -6.1770 110a 1.0441 1.85
92a -5.9259 107a 0.8345 3.16
92a -5.9259 110a 1.0441 1.11

165 singlet∆E (eV): 6.23Osc. strength : 2.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.7909 101a 0.2576 4.75
87a -6.7909 102a 0.2765 3.4
87a -6.7909 103a 0.3425 1.54
88a -6.6692 102a 0.2765 5.4
88a -6.6692 103a 0.3425 16.79
89a -6.4247 103a 0.3425 6.02
90a -6.2276 104a 0.5235 1.02
90a -6.2276 105a 0.5862 3.77
91a -6.1770 104a 0.5235 1.22
91a -6.1770 105a 0.5862 1.28

166 singlet∆E (eV): 6.24Osc. strength : 2.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.7909 102a 0.2765 1.55
90a -6.2276 105a 0.5862 1.88
92a -5.9259 108a 0.9392 2.35
92a -5.9259 109a 0.9811 2.12
93a -5.8991 111a 1.1169 1.75
94a -5.8031 108a 0.9392 7.05
94a -5.8031 112a 1.1858 1.44
95a -5.7155 112a 1.1858 6.69
95a -5.7155 116a 1.4523 1.94
96a -5.4170 113a 1.2933 4.51

167 singlet∆E (eV): 6.24Osc. strength : 3.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.7909 101a 0.2576 3.32
87a -6.7909 102a 0.2765 17.97
87a -6.7909 103a 0.3425 2.37
87a -6.7909 104a 0.5235 2.41
88a -6.6692 103a 0.3425 6.07
89a -6.4247 103a 0.3425 1.85
91a -6.1770 104a 0.5235 1.28
93a -5.8991 108a 0.9392 3.81
93a -5.8991 109a 0.9811 7.13
94a -5.8031 104a 0.5235 1.11

168 singlet∆E (eV): 6.25Osc. strength : 2.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.7909 102a 0.2765 10.59
87a -6.7909 103a 0.3425 1.75
87a -6.7909 104a 0.5235 1.34
90a -6.2276 104a 0.5235 1.29
93a -5.8991 108a 0.9392 2.99
94a -5.8031 109a 0.9811 1.75
94a -5.8031 112a 1.1858 1.47
96a -5.4170 117a 1.4995 2
98a -4.7126 119a 1.7013 2.31
98a -4.7126 122a 2.0598 18.1

169 singlet∆E (eV): 6.25Osc. strength : 7.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.7909 101a 0.2576 1.75
87a -6.7909 102a 0.2765 1.52
88a -6.6692 103a 0.3425 1.9
90a -6.2276 105a 0.5862 2.46
93a -5.8991 108a 0.9392 5.65
93a -5.8991 109a 0.9811 4.35
93a -5.8991 110a 1.0441 1.66
94a -5.8031 109a 0.9811 1.07
94a -5.8031 110a 1.0441 3.59
94a -5.8031 112a 1.1858 1.07

170 singlet∆E (eV): 6.26Osc. strength : 2.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.7909 102a 0.2765 5.11
87a -6.7909 103a 0.3425 1.59
88a -6.6692 102a 0.2765 1.38
88a -6.6692 103a 0.3425 1.09
90a -6.2276 104a 0.5235 5.57
90a -6.2276 105a 0.5862 3.57
91a -6.1770 104a 0.5235 1.77
92a -5.9259 109a 0.9811 2.12
93a -5.8991 108a 0.9392 3.36
93a -5.8991 109a 0.9811 7.17

171 singlet∆E (eV): 6.26Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.6692 102a 0.2765 2.09
89a -6.4247 106a 0.8135 1.4
91a -6.1770 107a 0.8345 1.02
93a -5.8991 107a 0.8345 1.12
93a -5.8991 110a 1.0441 2.73
93a -5.8991 112a 1.1858 1.11
94a -5.8031 109a 0.9811 4.51
94a -5.8031 112a 1.1858 8.29
95a -5.7155 112a 1.1858 2.38
95a -5.7155 115a 1.3540 1.14

172 singlet∆E (eV): 6.27Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.7909 102a 0.2765 4.84
87a -6.7909 103a 0.3425 1.64
88a -6.6692 102a 0.2765 2.31
88a -6.6692 103a 0.3425 7.05
88a -6.6692 104a 0.5235 1.25
89a -6.4247 102a 0.2765 1.63
89a -6.4247 104a 0.5235 1.63
90a -6.2276 107a 0.8345 1.18
92a -5.9259 107a 0.8345 2.85
92a -5.9259 108a 0.9392 1.39

173 singlet∆E (eV): 6.29Osc. strength : 2.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.6692 102a 0.2765 3.24
89a -6.4247 105a 0.5862 1.46
89a -6.4247 107a 0.8345 1.49
90a -6.2276 104a 0.5235 3.68
92a -5.9259 108a 0.9392 2.29
93a -5.8991 106a 0.8135 2.39
93a -5.8991 110a 1.0441 3.99
94a -5.8031 108a 0.9392 1.68
94a -5.8031 109a 0.9811 3.69
94a -5.8031 111a 1.1169 1.69

174 singlet∆E (eV): 6.29Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.1770 106a 0.8135 1.01
92a -5.9259 108a 0.9392 2.32
92a -5.9259 110a 1.0441 2.63
92a -5.9259 111a 1.1169 1.41
93a -5.8991 106a 0.8135 1.66
93a -5.8991 109a 0.9811 1.91
93a -5.8991 111a 1.1169 3.36
93a -5.8991 112a 1.1858 3.64
94a -5.8031 108a 0.9392 2.27
94a -5.8031 110a 1.0441 1.11

175 singlet∆E (eV): 6.30Osc. strength : 3.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.6692 102a 0.2765 2.56
89a -6.4247 105a 0.5862 2.71
90a -6.2276 104a 0.5235 1.37
90a -6.2276 105a 0.5862 3.33
92a -5.9259 108a 0.9392 4.63
92a -5.9259 110a 1.0441 3.05
92a -5.9259 111a 1.1169 2.99
93a -5.8991 105a 0.5862 1.04
93a -5.8991 108a 0.9392 11.19
93a -5.8991 109a 0.9811 3.82

176 singlet∆E (eV): 6.31Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.7909 102a 0.2765 2.19
89a -6.4247 106a 0.8135 1.29
90a -6.2276 104a 0.5235 2.67
92a -5.9259 108a 0.9392 7.77
92a -5.9259 109a 0.9811 16.62
92a -5.9259 110a 1.0441 1.19
92a -5.9259 111a 1.1169 2.13
92a -5.9259 114a 1.3278 1.4
93a -5.8991 108a 0.9392 1.92
93a -5.8991 110a 1.0441 4.71

177 singlet∆E (eV): 6.31Osc. strength : 2.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.6692 102a 0.2765 1.45
89a -6.4247 105a 0.5862 1.15
90a -6.2276 104a 0.5235 3.81
90a -6.2276 105a 0.5862 2.8
91a -6.1770 104a 0.5235 1.28
91a -6.1770 107a 0.8345 2.06
92a -5.9259 108a 0.9392 11
92a -5.9259 109a 0.9811 1.14
93a -5.8991 109a 0.9811 2.51
93a -5.8991 110a 1.0441 4.84

178 singlet∆E (eV): 6.31Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.6692 102a 0.2765 1.12
91a -6.1770 107a 0.8345 3.67
92a -5.9259 108a 0.9392 1.23
92a -5.9259 109a 0.9811 3.84
93a -5.8991 109a 0.9811 1.92
94a -5.8031 108a 0.9392 3.31
94a -5.8031 109a 0.9811 1.77
94a -5.8031 110a 1.0441 1.39
94a -5.8031 112a 1.1858 2.7
96a -5.4170 115a 1.3540 4.39

179 singlet∆E (eV): 6.32Osc. strength : 3.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.7909 102a 0.2765 3.41
87a -6.7909 103a 0.3425 1.22
88a -6.6692 102a 0.2765 2.11
88a -6.6692 103a 0.3425 1.33
89a -6.4247 105a 0.5862 2.01
90a -6.2276 104a 0.5235 3.03
91a -6.1770 107a 0.8345 2.16
92a -5.9259 108a 0.9392 2.56
92a -5.9259 109a 0.9811 1.54
93a -5.8991 106a 0.8135 1.74

180 singlet∆E (eV): 6.32Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.4247 105a 0.5862 2.11
91a -6.1770 104a 0.5235 1.6
91a -6.1770 105a 0.5862 1.56
91a -6.1770 107a 0.8345 13.88
92a -5.9259 106a 0.8135 3.08
92a -5.9259 108a 0.9392 4.83
92a -5.9259 110a 1.0441 7.78
92a -5.9259 111a 1.1169 6.8
93a -5.8991 106a 0.8135 1.27
93a -5.8991 109a 0.9811 1.15

181 singlet∆E (eV): 6.33Osc. strength : 8.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.4247 104a 0.5235 1.12
89a -6.4247 105a 0.5862 2.74
90a -6.2276 105a 0.5862 3.64
90a -6.2276 107a 0.8345 1.32
91a -6.1770 107a 0.8345 3.47
92a -5.9259 108a 0.9392 5.7
92a -5.9259 109a 0.9811 2.31
92a -5.9259 110a 1.0441 3.49
93a -5.8991 108a 0.9392 1.89
93a -5.8991 109a 0.9811 1.63

182 singlet∆E (eV): 6.34Osc. strength : 2.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.4247 105a 0.5862 1.92
91a -6.1770 105a 0.5862 1.21
92a -5.9259 106a 0.8135 1.86
92a -5.9259 109a 0.9811 1.31
92a -5.9259 110a 1.0441 9.46
92a -5.9259 111a 1.1169 2.12
93a -5.8991 109a 0.9811 1.85
93a -5.8991 110a 1.0441 3.37
93a -5.8991 111a 1.1169 2
94a -5.8031 108a 0.9392 1.41

183 singlet∆E (eV): 6.35Osc. strength : 1.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.4247 105a 0.5862 5.16
89a -6.4247 107a 0.8345 1.09
90a -6.2276 107a 0.8345 2.41
91a -6.1770 106a 0.8135 1.35
91a -6.1770 107a 0.8345 15.45
92a -5.9259 110a 1.0441 11.56
93a -5.8991 111a 1.1169 1.06
93a -5.8991 112a 1.1858 1.77
94a -5.8031 108a 0.9392 1.44
94a -5.8031 109a 0.9811 2.31

184 singlet∆E (eV): 6.35Osc. strength : 9.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.4247 105a 0.5862 1.18
91a -6.1770 107a 0.8345 1.96
92a -5.9259 113a 1.2933 1.04
93a -5.8991 110a 1.0441 5.85
93a -5.8991 111a 1.1169 6.47
94a -5.8031 110a 1.0441 2.81
94a -5.8031 111a 1.1169 2.15
94a -5.8031 113a 1.2933 1.06
94a -5.8031 115a 1.3540 2.43
95a -5.7155 112a 1.1858 1.8

185 singlet∆E (eV): 6.36Osc. strength : 3.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.4247 107a 0.8345 1.08
90a -6.2276 107a 0.8345 3.48
91a -6.1770 106a 0.8135 1.47
91a -6.1770 107a 0.8345 3.06
92a -5.9259 108a 0.9392 1.75
92a -5.9259 109a 0.9811 5.13
92a -5.9259 111a 1.1169 1.56
93a -5.8991 108a 0.9392 1.99
93a -5.8991 109a 0.9811 3.24
93a -5.8991 110a 1.0441 1.89

186 singlet∆E (eV): 6.36Osc. strength : 4.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.4247 104a 0.5235 1.94
89a -6.4247 105a 0.5862 2.48
89a -6.4247 112a 1.1858 1.38
92a -5.9259 110a 1.0441 1.57
92a -5.9259 112a 1.1858 2.03
92a -5.9259 113a 1.2933 1.98
92a -5.9259 115a 1.3540 1.73
93a -5.8991 108a 0.9392 5.45
93a -5.8991 109a 0.9811 7.89
93a -5.8991 112a 1.1858 2.97

187 singlet∆E (eV): 6.37Osc. strength : 1.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.6692 106a 0.8135 3.3
89a -6.4247 106a 0.8135 1.12
89a -6.4247 107a 0.8345 2.63
89a -6.4247 111a 1.1169 2.37
89a -6.4247 112a 1.1858 1.01
90a -6.2276 106a 0.8135 1.97
91a -6.1770 106a 0.8135 3.9
91a -6.1770 107a 0.8345 2.72
92a -5.9259 109a 0.9811 5.53
92a -5.9259 110a 1.0441 1.86

188 singlet∆E (eV): 6.38Osc. strength : 6.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.4247 104a 0.5235 2.38
90a -6.2276 105a 0.5862 1.07
90a -6.2276 106a 0.8135 1.02
90a -6.2276 107a 0.8345 2.44
92a -5.9259 108a 0.9392 5.19
92a -5.9259 109a 0.9811 5.44
92a -5.9259 110a 1.0441 3.1
93a -5.8991 109a 0.9811 1.67
93a -5.8991 115a 1.3540 1.34
94a -5.8031 108a 0.9392 3.73

189 singlet∆E (eV): 6.39Osc. strength : 9.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7247 121a 1.8960 11.49
97a -4.7247 122a 2.0598 10.41
97a -4.7247 123a 2.1165 7.64
97a -4.7247 124a 2.2686 1.47
97a -4.7247 125a 2.3489 13.32
97a -4.7247 128a 2.6461 8.46
97a -4.7247 129a 2.6788 2.39
97a -4.7247 131a 2.7873 2.76
97a -4.7247 136a 3.2594 1.51
98a -4.7126 125a 2.3489 2.94

190 singlet∆E (eV): 6.39Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.4247 102a 0.2765 2.11
89a -6.4247 103a 0.3425 1.15
89a -6.4247 104a 0.5235 16.52
89a -6.4247 105a 0.5862 8.73
89a -6.4247 107a 0.8345 1.92
89a -6.4247 110a 1.0441 1.89
90a -6.2276 106a 0.8135 3.51
90a -6.2276 107a 0.8345 13.6
91a -6.1770 105a 0.5862 1.27
91a -6.1770 106a 0.8135 1.06

191 singlet∆E (eV): 6.40Osc. strength : 3.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.4247 104a 0.5235 7.51
89a -6.4247 105a 0.5862 5.07
89a -6.4247 107a 0.8345 3.27
90a -6.2276 108a 0.9392 1.27
91a -6.1770 109a 0.9811 1.53
92a -5.9259 108a 0.9392 2.19
92a -5.9259 109a 0.9811 6.72
92a -5.9259 111a 1.1169 6.19
92a -5.9259 113a 1.2933 1.79
93a -5.8991 108a 0.9392 1.83

192 singlet∆E (eV): 6.41Osc. strength : 1.42E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.4247 107a 0.8345 1.16
92a -5.9259 108a 0.9392 1.55
92a -5.9259 109a 0.9811 1.26
92a -5.9259 112a 1.1858 2.01
93a -5.8991 109a 0.9811 2.63
93a -5.8991 110a 1.0441 2.46
94a -5.8031 110a 1.0441 1.16
94a -5.8031 111a 1.1169 5.97
94a -5.8031 112a 1.1858 1.17
95a -5.7155 109a 0.9811 1.1

193 singlet∆E (eV): 6.41Osc. strength : 3.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.6692 103a 0.3425 1.04
89a -6.4247 104a 0.5235 4.97
90a -6.2276 106a 0.8135 1.39
90a -6.2276 107a 0.8345 1.88
90a -6.2276 112a 1.1858 1.28
91a -6.1770 107a 0.8345 1.79
92a -5.9259 109a 0.9811 1.87
92a -5.9259 110a 1.0441 1.28
92a -5.9259 112a 1.1858 2.81
93a -5.8991 109a 0.9811 4.35

194 singlet∆E (eV): 6.42Osc. strength : 8.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.6692 102a 0.2765 4.02
88a -6.6692 103a 0.3425 1.39
89a -6.4247 102a 0.2765 2.41
89a -6.4247 103a 0.3425 1.99
89a -6.4247 104a 0.5235 23.83
89a -6.4247 105a 0.5862 17.65
89a -6.4247 106a 0.8135 1.35
89a -6.4247 109a 0.9811 1.54
89a -6.4247 111a 1.1169 2.25
90a -6.2276 107a 0.8345 3.94

195 singlet∆E (eV): 6.43Osc. strength : 2.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.7909 101a 0.2576 1.19
88a -6.6692 102a 0.2765 1.5
89a -6.4247 102a 0.2765 1.5
89a -6.4247 105a 0.5862 20.25
90a -6.2276 106a 0.8135 3.47
90a -6.2276 107a 0.8345 16.31
92a -5.9259 110a 1.0441 1.65
92a -5.9259 112a 1.1858 2.23
93a -5.8991 108a 0.9392 1.15
93a -5.8991 111a 1.1169 1.6

196 singlet∆E (eV): 6.44Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.9259 108a 0.9392 1.05
92a -5.9259 111a 1.1169 2.66
92a -5.9259 112a 1.1858 1.59
93a -5.8991 111a 1.1169 4.14
93a -5.8991 112a 1.1858 3.37
93a -5.8991 113a 1.2933 2.12
93a -5.8991 115a 1.3540 1.24
94a -5.8031 113a 1.2933 5.82
95a -5.7155 112a 1.1858 1.65
95a -5.7155 113a 1.2933 1.25

197 singlet∆E (eV): 6.45Osc. strength : 8.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.6692 103a 0.3425 1.15
89a -6.4247 106a 0.8135 1.4
90a -6.2276 106a 0.8135 1.34
90a -6.2276 107a 0.8345 4.4
90a -6.2276 109a 0.9811 1.24
91a -6.1770 107a 0.8345 1.7
91a -6.1770 108a 0.9392 1.23
92a -5.9259 114a 1.3278 1.62
93a -5.8991 111a 1.1169 3.69
93a -5.8991 112a 1.1858 1.61

198 singlet∆E (eV): 6.46Osc. strength : 2.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.4247 104a 0.5235 1.61
89a -6.4247 105a 0.5862 1.77
91a -6.1770 107a 0.8345 1.09
92a -5.9259 113a 1.2933 1.56
93a -5.8991 113a 1.2933 7.94
93a -5.8991 114a 1.3278 1.18
94a -5.8031 113a 1.2933 3.31
94a -5.8031 114a 1.3278 2.48
95a -5.7155 112a 1.1858 2.57
95a -5.7155 113a 1.2933 6.55

199 singlet∆E (eV): 6.47Osc. strength : 2.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.4247 106a 0.8135 1.35
89a -6.4247 107a 0.8345 3.44
90a -6.2276 109a 0.9811 1.33
91a -6.1770 109a 0.9811 1.24
92a -5.9259 107a 0.8345 1.11
93a -5.8991 113a 1.2933 6.06
93a -5.8991 114a 1.3278 1.57
93a -5.8991 116a 1.4523 2.36
94a -5.8031 111a 1.1169 1.05
95a -5.7155 113a 1.2933 2.94

200 singlet∆E (eV): 6.48Osc. strength : 5.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.2276 109a 0.9811 1.03
91a -6.1770 108a 0.9392 2.54
93a -5.8991 111a 1.1169 1.41
93a -5.8991 112a 1.1858 2.83
93a -5.8991 114a 1.3278 1.56
94a -5.8031 113a 1.2933 5.79
94a -5.8031 117a 1.4995 2.43
95a -5.7155 116a 1.4523 5.1
95a -5.7155 117a 1.4995 1.62
96a -5.4170 117a 1.4995 6.15

Final results

Total Energy -1891.55064139 Eh
Final Single Point Energy -1891.46911259
CPCM Dielectric -0.89821323 Eh
Nuclear Repulsion 2543.40154847 Eh

Report data Creative Commons License
This HTML file Creative Commons License