GENERAL INFO

Title: /Principal_dataset/3n 3n-f__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328600
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C10H12N6O2S2
Calculation type: Single point
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 C16 1.648720
S2 C14 1.648595
N3 C17 1.340459
N3 H24 1.029477
N3 H23 1.004942
N4 H25 1.026885
N4 H26 1.004650
N4 C11 1.343161
O5 C20 1.234138
O6 C10 1.233798
C7 C9 1.511183
C7 H29 1.092134
C7 C8 1.531490
C7 C19 1.510152
C8 H30 1.086217
C8 H31 1.091785
C8 H32 1.091967
C9 C10 1.421121
C9 C11 1.379752
C10 N12 1.394794
C11 N13 1.371519
N12 H28 1.009566
N12 C14 1.350189
N13 H22 1.008129
N13 C14 1.362932
N15 H21 1.008159
N15 C16 1.361904
N15 C17 1.373572
C16 N18 1.350888
C17 C19 1.377777
N18 C20 1.392149
N18 H27 1.009380
C19 C20 1.423774

Total SCF energy

Value Units
Total Energy -1662.64252982 Eh
Nuclear Repulsion 1848.54152050 Eh
Electronic Energy -3511.18405032 Eh
One Electron Energy -5953.96875004 Eh
Two Electron Energy 2442.78469973 Eh
Potential Energy -3319.48490335 Eh
Kinetic Energy 1656.84237353 Eh
Virial Ratio 2.00350073

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.13170 2.12135 -0.01035
y 6.64467 -6.40609 0.23858
z 6.35901 -6.01883 0.34017
μ [Debye] 1.05645

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 -61.101853 0.00 0 0.0000
1 singlet -60.955665 3.98 32084 311.680 2.26E-05 -1.15E-02 9.92E-03 1.20E-04 1.51E-02
2 singlet -60.955475 3.98 32126 311.275 5.62E-05 1.27E-02 -7.36E-03 1.89E-02 2.40E-02
3 singlet -60.941962 4.35 35092 284.968 3.69E-01 1.81 3.38E-01 2.49E-01 1.86
4 singlet -60.940066 4.40 35508 281.629 5.84E-04 2.31E-02 6.00E-02 3.56E-02 7.36E-02
5 singlet -60.930918 4.65 37516 266.557 2.13E-02 4.17E-02 2.29E-01 3.64E-01 4.32E-01
6 singlet -60.928075 4.73 38140 262.196 5.91E-02 2.53E-03 5.75E-01 -4.24E-01 7.14E-01
7 singlet -60.925754 4.79 38649 258.740 6.14E-03 1.70E-01 1.51E-01 -2.21E-02 2.28E-01
8 singlet -60.924871 4.82 38843 257.449 8.42E-03 2.47E-01 5.98E-02 -7.97E-02 2.67E-01
9 singlet -60.924178 4.83 38995 256.445 5.77E-03 1.89E-01 1.12E-01 1.67E-02 2.20E-01
10 singlet -60.923209 4.86 39208 255.054 1.54E-03 -4.92E-02 -7.88E-02 6.58E-02 1.13E-01
11 singlet -60.919145 4.97 40100 249.381 9.22E-02 2.14E-01 -5.39E-01 -6.48E-01 8.70E-01
12 singlet -60.917320 5.02 40500 246.915 7.22E-03 1.01E-02 1.57E-01 1.84E-01 2.42E-01
13 singlet -60.916001 5.06 40790 245.163 1.98E-01 1.26 4.21E-02 -2.43E-02 1.26
14 singlet -60.914594 5.10 41098 243.321 6.89E-02 5.25E-01 3.18E-01 4.18E-01 7.42E-01
15 singlet -60.913236 5.13 41396 241.569 1.61E-02 -3.31E-01 -1.36E-01 3.93E-03 3.58E-01
16 singlet -60.912015 5.17 41665 240.015 4.07E-03 -8.58E-02 -1.27E-01 9.27E-02 1.79E-01
17 singlet -60.907084 5.30 42747 233.938 1.48E-02 -7.40E-02 2.17E-01 -2.47E-01 3.37E-01
18 singlet -60.906949 5.30 42776 233.776 3.74E-02 2.00E-01 -3.68E-01 3.34E-01 5.36E-01
19 singlet -60.904618 5.37 43288 231.013 5.50E-04 -3.37E-02 1.84E-02 -5.20E-02 6.47E-02
20 singlet -60.902742 5.42 43700 228.837 1.14E-02 4.76E-02 -1.98E-01 -2.11E-01 2.94E-01
21 singlet -60.902239 5.43 43810 228.260 5.93E-03 -1.73E-01 -1.19E-01 -1.34E-02 2.11E-01
22 singlet -60.900939 5.47 44095 226.784 3.84E-01 1.56 6.36E-01 -2.33E-02 1.69
23 singlet -60.898655 5.53 44597 224.234 2.61E-03 1.22E-01 -4.22E-02 -5.07E-02 1.39E-01
24 singlet -60.897381 5.56 44876 222.837 4.02E-03 -2.66E-02 1.23E-01 1.16E-01 1.71E-01
25 singlet -60.893878 5.66 45645 219.084 7.19E-02 2.41E-01 -3.58E-01 -5.76E-01 7.20E-01
26 singlet -60.892886 5.69 45863 218.044 9.07E-04 -7.14E-02 2.79E-02 -2.51E-02 8.06E-02
27 singlet -60.892353 5.70 45980 217.489 2.11E-03 1.14E-03 -7.86E-02 9.47E-02 1.23E-01
28 singlet -60.891724 5.72 46118 216.838 6.19E-03 3.83E-03 1.22E-01 1.70E-01 2.10E-01
29 singlet -60.890854 5.74 46309 215.944 4.82E-03 -9.39E-02 -1.55E-01 -3.72E-02 1.85E-01
30 singlet -60.890318 5.76 46426 215.397 1.85E-02 1.79E-01 2.83E-01 1.37E-01 3.62E-01
31 singlet -60.889933 5.77 46511 215.006 8.42E-04 -2.70E-02 -6.51E-02 -3.14E-02 7.72E-02
32 singlet -60.888411 5.81 46845 213.472 3.61E-03 9.75E-02 -1.25E-01 -1.62E-02 1.59E-01
33 singlet -60.888313 5.81 46866 213.374 8.93E-03 -8.22E-02 -1.18E-01 2.04E-01 2.50E-01
34 singlet -60.886441 5.86 47277 211.520 4.11E-02 -4.69E-01 -2.50E-01 5.58E-02 5.35E-01
35 singlet -60.883928 5.93 47829 209.081 3.76E-02 -5.01E-01 4.39E-02 -7.83E-02 5.09E-01
36 singlet -60.883015 5.95 48029 208.208 1.72E-02 -1.71E-01 1.93E-01 -2.25E-01 3.43E-01
37 singlet -60.882809 5.96 48074 208.013 1.52E-03 3.33E-02 -9.22E-02 2.84E-02 1.02E-01
38 singlet -60.880966 6.01 48479 206.277 9.90E-02 -3.47E-01 5.12E-01 -5.38E-01 8.20E-01
39 singlet -60.878993 6.06 48912 204.451 6.88E-03 4.49E-02 -1.83E-01 1.03E-01 2.15E-01
40 singlet -60.878681 6.07 48980 204.165 6.76E-03 5.75E-02 1.90E-01 -7.68E-02 2.13E-01
41 singlet -60.877496 6.10 49241 203.086 1.40E-02 -2.83E-01 6.12E-02 -9.76E-02 3.06E-01
42 singlet -60.877332 6.11 49277 202.938 5.60E-02 -4.40E-01 1.80E-01 -3.84E-01 6.11E-01
43 singlet -60.876761 6.12 49402 202.423 3.56E-02 9.11E-03 -3.42E-02 -4.85E-01 4.87E-01
44 singlet -60.876498 6.13 49460 202.187 6.80E-02 -3.14E-01 5.49E-01 -2.28E-01 6.73E-01
45 singlet -60.875827 6.15 49607 201.587 7.57E-03 9.16E-02 -1.97E-01 -5.36E-02 2.24E-01
46 singlet -60.871594 6.27 50536 197.881 9.03E-04 -7.22E-02 1.78E-02 1.86E-02 7.67E-02
47 singlet -60.870222 6.30 50837 196.709 1.44E-03 9.56E-02 1.32E-02 7.60E-03 9.68E-02
48 singlet -60.869932 6.31 50901 196.463 1.78E-03 6.82E-02 1.58E-02 8.13E-02 1.07E-01
49 singlet -60.869438 6.32 51009 196.046 1.08E-02 -2.28E-02 -2.20E-01 1.43E-01 2.64E-01
50 singlet -60.869173 6.33 51067 195.822 2.38E-03 9.50E-02 -6.47E-02 4.62E-02 1.23E-01
51 singlet -60.868365 6.35 51245 195.144 2.46E-03 2.85E-02 5.79E-02 1.07E-01 1.25E-01
52 singlet -60.866838 6.40 51580 193.877 2.73E-04 6.64E-03 1.68E-02 3.76E-02 4.18E-02
53 singlet -60.864194 6.47 52160 191.720 5.10E-04 -3.45E-02 1.62E-02 -4.20E-02 5.67E-02
54 singlet -60.863475 6.49 52318 191.141 7.92E-04 -1.62E-02 -5.03E-02 4.68E-02 7.06E-02
55 singlet -60.862650 6.51 52499 190.482 8.72E-04 -4.54E-02 -5.29E-02 2.45E-02 7.39E-02
56 singlet -60.861643 6.54 52720 189.683 9.44E-03 -1.42E-01 -1.91E-01 4.50E-02 2.42E-01
57 singlet -60.861565 6.54 52737 189.622 3.61E-03 -9.61E-03 3.96E-02 1.44E-01 1.50E-01
58 singlet -60.861159 6.55 52826 189.302 2.99E-02 7.30E-02 -2.40E-01 -3.50E-01 4.31E-01
59 singlet -60.860890 6.56 52885 189.091 7.60E-04 2.70E-02 3.99E-02 4.90E-02 6.88E-02
60 singlet -60.859557 6.59 53178 188.051 8.30E-04 -1.04E-02 -2.17E-02 -6.75E-02 7.16E-02
61 singlet -60.858727 6.62 53360 187.409 5.56E-03 -2.09E-02 1.83E-01 -2.04E-02 1.85E-01
62 singlet -60.857626 6.65 53602 186.564 1.31E-03 -2.29E-02 3.80E-02 7.80E-02 8.97E-02
63 singlet -60.857103 6.66 53716 186.165 1.06E-02 1.31E-01 -1.98E-01 9.09E-02 2.54E-01
64 singlet -60.856554 6.67 53837 185.749 3.09E-03 8.45E-02 1.56E-02 1.07E-01 1.37E-01
65 singlet -60.855908 6.69 53979 185.260 4.39E-03 9.19E-02 1.19E-01 6.36E-02 1.63E-01
66 singlet -60.855418 6.71 54086 184.892 1.85E-02 3.32E-01 1.14E-02 -4.88E-02 3.36E-01
67 singlet -60.855120 6.71 54151 184.669 2.16E-03 1.06E-01 -1.90E-02 3.83E-02 1.14E-01
68 singlet -60.854588 6.73 54268 184.272 1.03E-02 2.44E-01 3.86E-02 3.81E-02 2.50E-01
69 singlet -60.854479 6.73 54292 184.190 1.04E-03 6.21E-02 3.14E-02 -3.87E-02 7.96E-02
70 singlet -60.854239 6.74 54345 184.012 1.01E-02 1.95E-01 1.44E-01 4.59E-02 2.47E-01
71 singlet -60.853095 6.77 54596 183.166 7.91E-03 2.11E-01 5.14E-02 2.16E-02 2.18E-01
72 singlet -60.852273 6.79 54776 182.562 3.12E-02 2.84E-01 2.57E-01 -2.00E-01 4.33E-01
73 singlet -60.851843 6.80 54871 182.248 1.49E-01 -5.50E-01 -6.91E-01 3.37E-01 9.46E-01
74 singlet -60.851214 6.82 55009 181.791 5.61E-03 -1.57E-01 -9.38E-02 1.10E-02 1.83E-01
75 singlet -60.850321 6.84 55205 181.146 1.42E-02 -2.44E-01 -1.50E-01 4.51E-02 2.91E-01
76 singlet -60.849755 6.86 55329 180.739 2.39E-02 -2.99E-01 8.77E-02 -2.12E-01 3.77E-01
77 singlet -60.849394 6.87 55408 180.481 1.00E-02 2.04E-01 -1.28E-01 3.62E-02 2.44E-01
78 singlet -60.849179 6.88 55455 180.327 1.61E-02 -1.22E-01 1.59E-01 -2.35E-01 3.09E-01
79 singlet -60.848218 6.90 55666 179.644 1.91E-03 -9.73E-03 6.12E-02 8.64E-02 1.06E-01
80 singlet -60.846032 6.96 56146 178.109 4.47E-02 -3.99E-01 2.14E-01 -2.38E-01 5.12E-01
81 singlet -60.845442 6.98 56276 177.699 3.17E-03 1.03E-01 1.95E-02 8.68E-02 1.36E-01
82 singlet -60.844944 6.99 56385 177.354 1.21E-02 5.14E-02 1.42E-01 -2.19E-01 2.66E-01
83 singlet -60.844698 7.00 56439 177.185 1.43E-01 -9.85E-02 -7.30E-01 5.44E-01 9.16E-01
84 singlet -60.843544 7.03 56692 176.393 7.71E-03 -1.24E-01 -5.19E-02 -1.63E-01 2.11E-01
85 singlet -60.843357 7.03 56733 176.266 1.57E-01 4.86E-01 -6.74E-01 4.70E-01 9.55E-01
86 singlet -60.843025 7.04 56806 176.040 4.07E-02 -3.58E-02 -1.62E-01 4.56E-01 4.86E-01
87 singlet -60.842155 7.07 56997 175.450 1.49E-01 2.29E-03 -7.46E-01 5.52E-01 9.28E-01
88 singlet -60.841471 7.09 57147 174.989 9.14E-02 -1.15E-01 4.81E-01 -5.31E-01 7.25E-01
89 singlet -60.841114 7.09 57225 174.749 3.25E-02 9.31E-02 -3.90E-01 1.60E-01 4.32E-01
90 singlet -60.839817 7.13 57510 173.884 3.72E-03 -9.93E-02 7.32E-02 7.81E-02 1.46E-01
91 singlet -60.839309 7.14 57622 173.548 3.40E-02 2.15E-01 -2.26E-01 3.11E-01 4.41E-01
92 singlet -60.838706 7.16 57754 173.150 1.65E-01 -1.39E-01 8.35E-01 -4.78E-01 9.72E-01
93 singlet -60.838110 7.18 57885 172.759 5.96E-02 9.32E-02 2.25E-01 -5.28E-01 5.82E-01
94 singlet -60.837834 7.18 57945 172.578 1.30E-02 1.54E-02 1.88E-01 1.96E-01 2.72E-01
95 singlet -60.837298 7.20 58063 172.229 7.76E-03 1.24E-01 1.11E-01 1.26E-01 2.09E-01
96 singlet -60.836477 7.22 58243 171.696 1.03E-02 -1.63E-01 1.05E-01 -1.42E-01 2.41E-01
97 singlet -60.835978 7.23 58353 171.374 1.45E-02 -8.12E-02 -2.66E-01 6.40E-02 2.86E-01
98 singlet -60.835279 7.25 58506 170.924 6.76E-03 -1.07E-01 8.52E-02 -1.38E-01 1.95E-01
99 singlet -60.834926 7.26 58584 170.698 6.53E-03 9.97E-02 -1.63E-01 1.38E-02 1.91E-01
100 singlet -60.834518 7.27 58673 170.437 7.91E-02 2.17E-02 -5.70E-01 3.44E-01 6.66E-01
101 singlet -60.834465 7.28 58685 170.404 2.80E-02 2.01E-02 1.99E-01 -3.42E-01 3.96E-01
102 singlet -60.833735 7.30 58845 169.940 6.46E-03 6.92E-02 -7.85E-02 1.58E-01 1.90E-01
103 singlet -60.833421 7.30 58914 169.741 8.50E-03 1.60E-04 1.01E-01 -1.92E-01 2.18E-01
104 singlet -60.832992 7.32 59008 169.470 2.42E-02 9.71E-02 -3.39E-01 1.03E-01 3.67E-01
105 singlet -60.832195 7.34 59183 168.969 1.05E-02 1.72E-01 6.83E-02 1.54E-01 2.41E-01
106 singlet -60.831945 7.34 59238 168.813 3.14E-02 4.07E-01 7.24E-02 -5.63E-02 4.17E-01
107 singlet -60.831304 7.36 59378 168.413 3.71E-03 -1.14E-01 -1.20E-02 8.57E-02 1.43E-01
108 singlet -60.830627 7.38 59527 167.993 5.27E-02 4.23E-01 -1.92E-01 2.75E-01 5.40E-01
109 singlet -60.829971 7.40 59671 167.587 5.72E-03 -1.67E-01 -1.98E-02 5.56E-02 1.77E-01
110 singlet -60.829555 7.41 59762 167.331 6.03E-03 1.18E-01 1.60E-02 1.37E-01 1.82E-01
111 singlet -60.828772 7.43 59934 166.851 6.92E-03 -1.13E-01 -1.25E-01 -9.71E-02 1.94E-01
112 singlet -60.828540 7.44 59985 166.710 8.33E-04 -1.10E-04 2.53E-02 6.27E-02 6.76E-02
113 singlet -60.828267 7.44 60045 166.543 1.35E-04 2.69E-02 3.89E-03 6.70E-04 2.72E-02
114 singlet -60.828124 7.45 60076 166.456 4.87E-04 -4.30E-02 8.72E-03 2.71E-02 5.16E-02
115 singlet -60.827170 7.47 60286 165.878 6.70E-03 1.84E-01 4.39E-02 2.67E-02 1.91E-01
116 singlet -60.826268 7.50 60484 165.335 4.47E-03 -4.72E-02 1.15E-01 -9.43E-02 1.56E-01
117 singlet -60.825930 7.51 60558 165.133 6.35E-03 1.84E-01 -2.16E-02 1.11E-02 1.85E-01
118 singlet -60.825019 7.53 60758 164.589 8.90E-03 -2.10E-01 6.12E-02 1.31E-02 2.19E-01
119 singlet -60.824568 7.55 60857 164.322 2.06E-02 2.34E-01 2.02E-01 -1.25E-01 3.34E-01
120 singlet -60.822258 7.61 61364 162.964 4.51E-04 -2.91E-02 8.61E-03 -3.87E-02 4.91E-02
121 singlet -60.821952 7.62 61431 162.786 8.57E-03 -1.44E-01 1.00E-01 -1.22E-01 2.14E-01
122 singlet -60.821473 7.63 61536 162.508 9.35E-03 -1.02E-01 1.55E-01 -1.24E-01 2.23E-01
123 singlet -60.821230 7.64 61589 162.367 9.04E-04 6.55E-02 1.05E-02 -2.08E-02 6.95E-02
124 singlet -60.821105 7.64 61617 162.295 1.88E-03 -3.17E-02 -7.33E-02 6.06E-02 1.00E-01
125 singlet -60.820475 7.66 61755 161.932 2.14E-02 -2.41E-01 -2.31E-01 -4.74E-02 3.37E-01
126 singlet -60.819665 7.68 61933 161.467 4.27E-03 5.29E-02 1.31E-01 5.21E-02 1.50E-01
127 singlet -60.819410 7.69 61989 161.321 5.39E-03 -4.30E-02 7.15E-02 1.47E-01 1.69E-01
128 singlet -60.819319 7.69 62009 161.269 1.51E-02 -2.48E-01 -1.07E-01 8.55E-02 2.83E-01
129 singlet -60.817518 7.74 62404 160.247 3.12E-02 -3.48E-01 1.28E-01 -1.62E-01 4.05E-01
130 singlet -60.817359 7.74 62439 160.158 1.37E-02 2.29E-01 1.15E-01 -7.92E-02 2.68E-01
131 singlet -60.817093 7.75 62497 160.008 1.40E-03 -8.40E-02 2.35E-03 1.78E-02 8.59E-02
132 singlet -60.816517 7.76 62624 159.685 1.25E-01 -7.88E-01 -9.38E-02 -1.68E-01 8.11E-01
133 singlet -60.816034 7.78 62730 159.415 1.42E-02 9.59E-02 2.43E-01 -8.03E-02 2.73E-01
134 singlet -60.815882 7.78 62763 159.331 1.14E-02 -6.40E-02 -4.38E-02 2.32E-01 2.45E-01
135 singlet -60.815521 7.79 62842 159.130 2.40E-03 1.02E-02 8.89E-03 1.11E-01 1.12E-01
136 singlet -60.815438 7.79 62861 159.084 8.14E-03 -6.92E-02 -1.75E-01 8.31E-02 2.06E-01
137 singlet -60.814926 7.81 62973 158.800 1.02E-02 5.23E-02 5.32E-02 2.19E-01 2.31E-01
138 singlet -60.814658 7.81 63032 158.651 2.20E-03 4.78E-02 -6.82E-02 -6.76E-02 1.07E-01
139 singlet -60.814311 7.82 63108 158.460 7.18E-03 9.37E-02 -3.71E-02 -1.65E-01 1.93E-01
140 singlet -60.813894 7.84 63199 158.231 5.40E-03 1.23E-01 7.72E-02 -8.37E-02 1.67E-01
141 singlet -60.813257 7.85 63339 157.882 2.11E-03 9.08E-02 5.15E-02 -9.02E-03 1.04E-01
142 singlet -60.812656 7.87 63471 157.554 2.91E-02 3.27E-01 2.08E-01 2.73E-03 3.88E-01
143 singlet -60.812425 7.88 63522 157.428 2.94E-02 2.12E-02 1.87E-01 3.41E-01 3.90E-01
144 singlet -60.811938 7.89 63629 157.163 2.94E-02 3.79E-01 -8.28E-02 -4.28E-02 3.90E-01
145 singlet -60.811546 7.90 63715 156.951 4.04E-03 -7.95E-02 -8.43E-02 8.61E-02 1.44E-01
146 singlet -60.811485 7.90 63728 156.918 6.73E-03 -1.10E-01 -1.23E-01 8.60E-02 1.86E-01
147 singlet -60.810299 7.93 63988 156.280 1.75E-02 -2.49E-01 1.44E-01 8.34E-02 3.00E-01
148 singlet -60.809874 7.95 64082 156.052 1.79E-03 5.53E-02 4.00E-02 -6.73E-02 9.59E-02
149 singlet -60.809011 7.97 64271 155.592 6.81E-03 -5.59E-02 -1.74E-01 -3.79E-02 1.86E-01
150 singlet -60.808481 7.98 64388 155.311 6.92E-03 1.06E-01 1.51E-01 3.32E-02 1.88E-01
151 singlet -60.808160 7.99 64458 155.141 4.50E-03 -6.10E-02 -4.00E-02 1.32E-01 1.51E-01
152 singlet -60.807724 8.00 64554 154.911 2.56E-03 4.95E-02 1.00E-01 -2.19E-02 1.14E-01
153 singlet -60.807618 8.01 64577 154.855 1.09E-03 -2.38E-02 -6.03E-02 -3.70E-02 7.46E-02
154 singlet -60.806945 8.02 64725 154.502 2.17E-03 2.52E-02 8.73E-02 5.27E-02 1.05E-01
155 singlet -60.806119 8.05 64906 154.071 1.36E-03 2.79E-02 -1.46E-02 -7.71E-02 8.33E-02
156 singlet -60.805865 8.05 64962 153.938 2.65E-02 -3.42E-01 -9.23E-02 -9.23E-02 3.66E-01
157 singlet -60.805628 8.06 65014 153.815 2.95E-03 9.05E-02 -2.11E-02 -7.95E-02 1.22E-01
158 singlet -60.805428 8.07 65058 153.711 3.44E-03 -7.91E-03 1.22E-01 4.81E-02 1.32E-01
159 singlet -60.805146 8.07 65120 153.565 4.74E-03 -1.45E-01 -5.34E-03 -5.31E-02 1.54E-01
160 singlet -60.805109 8.07 65128 153.546 6.76E-03 1.59E-01 5.86E-02 -7.19E-02 1.84E-01
161 singlet -60.804752 8.08 65206 153.362 5.19E-03 -1.12E-01 -1.10E-01 -3.73E-02 1.62E-01
162 singlet -60.804209 8.10 65325 153.082 6.69E-03 1.26E-01 1.19E-01 5.90E-02 1.83E-01
163 singlet -60.804003 8.10 65370 152.976 4.76E-03 -9.00E-02 -1.03E-01 7.25E-02 1.54E-01
164 singlet -60.803645 8.11 65449 152.792 2.27E-03 5.68E-02 -1.19E-03 9.06E-02 1.07E-01
165 singlet -60.802649 8.14 65667 152.284 1.19E-02 -5.14E-02 1.58E-01 -1.79E-01 2.44E-01
166 singlet -60.802587 8.14 65681 152.252 3.22E-03 1.93E-02 1.07E-01 -6.45E-02 1.27E-01
167 singlet -60.802184 8.15 65770 152.047 2.73E-03 2.06E-02 8.29E-02 -7.99E-02 1.17E-01
168 singlet -60.801993 8.16 65811 151.951 5.42E-04 -1.04E-02 4.10E-02 3.03E-02 5.20E-02
169 singlet -60.801739 8.17 65867 151.822 1.14E-03 3.23E-02 3.81E-02 -5.69E-02 7.57E-02
170 singlet -60.801400 8.18 65942 151.651 4.44E-03 1.23E-01 8.09E-02 1.78E-02 1.49E-01
171 singlet -60.801012 8.19 66027 151.455 7.09E-04 3.53E-02 -2.44E-02 4.10E-02 5.94E-02
172 singlet -60.800326 8.20 66177 151.111 2.50E-03 5.70E-02 8.94E-02 3.48E-02 1.11E-01
173 singlet -60.799967 8.21 66256 150.931 6.24E-03 1.49E-01 -8.48E-02 -3.92E-02 1.76E-01
174 singlet -60.799705 8.22 66314 150.800 4.60E-04 1.82E-02 -4.29E-02 -1.03E-02 4.77E-02
175 singlet -60.799488 8.23 66361 150.692 4.61E-03 -6.73E-02 1.35E-01 7.44E-03 1.51E-01
176 singlet -60.799287 8.23 66405 150.592 4.63E-03 -1.13E-01 -6.29E-02 7.84E-02 1.51E-01
177 singlet -60.799120 8.24 66442 150.509 3.06E-03 9.02E-02 8.13E-02 2.01E-02 1.23E-01
178 singlet -60.798894 8.24 66492 150.397 1.22E-03 4.52E-02 3.56E-02 5.25E-02 7.79E-02
179 singlet -60.798698 8.25 66535 150.299 1.30E-02 2.33E-01 4.15E-02 9.09E-02 2.53E-01
180 singlet -60.798340 8.26 66613 150.122 2.69E-03 -2.40E-02 9.84E-03 -1.12E-01 1.15E-01
181 singlet -60.797775 8.27 66737 149.843 1.83E-03 1.56E-02 4.47E-02 8.25E-02 9.51E-02
182 singlet -60.797558 8.28 66785 149.736 7.26E-03 -1.49E-01 1.06E-01 -4.71E-02 1.89E-01
183 singlet -60.796653 8.30 66984 149.292 1.92E-02 2.15E-01 -2.02E-01 8.21E-02 3.07E-01
184 singlet -60.796007 8.32 67125 148.977 1.87E-02 1.98E-01 1.96E-01 -1.18E-01 3.03E-01
185 singlet -60.795774 8.33 67176 148.863 1.27E-02 2.14E-01 9.75E-03 -1.29E-01 2.50E-01
186 singlet -60.795524 8.34 67231 148.742 1.04E-02 -1.68E-02 1.97E-01 1.08E-01 2.26E-01
187 singlet -60.795266 8.34 67288 148.617 1.22E-02 -1.86E-01 -7.59E-02 -1.38E-01 2.44E-01
188 singlet -60.795073 8.35 67330 148.523 2.37E-02 3.17E-01 1.22E-01 -9.37E-03 3.40E-01
189 singlet -60.794941 8.35 67359 148.459 1.88E-03 -2.19E-03 9.22E-02 2.58E-02 9.58E-02
190 singlet -60.794655 8.36 67422 148.321 2.34E-03 7.33E-02 -4.99E-02 5.96E-02 1.06E-01
191 singlet -60.794354 8.37 67488 148.176 3.17E-02 -3.72E-01 -7.72E-02 -1.02E-01 3.93E-01
192 singlet -60.793884 8.38 67591 147.950 4.32E-03 -1.22E-01 2.37E-02 -7.33E-02 1.45E-01
193 singlet -60.793444 8.39 67688 147.739 1.34E-02 2.42E-01 7.72E-02 2.80E-02 2.56E-01
194 singlet -60.792670 8.41 67858 147.369 9.46E-03 -1.92E-01 -5.99E-02 7.12E-02 2.14E-01
195 singlet -60.792173 8.43 67967 147.133 3.80E-02 2.82E-01 2.46E-01 2.09E-01 4.29E-01
196 singlet -60.791880 8.43 68031 146.993 6.22E-03 -1.38E-02 1.54E-01 -7.89E-02 1.73E-01
197 singlet -60.791701 8.44 68070 146.908 6.19E-03 -1.22E-01 8.27E-02 -8.96E-02 1.73E-01
198 singlet -60.791168 8.45 68187 146.656 1.80E-02 -1.66E-01 -1.62E-01 1.82E-01 2.95E-01
199 singlet -60.790767 8.46 68275 146.467 1.72E-02 -2.46E-01 1.07E-01 1.04E-01 2.88E-01
200 singlet -60.790613 8.47 68309 146.395 1.54E-02 -2.25E-01 -8.46E-02 -1.28E-01 2.72E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.98Osc. strength : 2.26E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.8103 81a -1.3158 34.14
77a -6.8103 82a -1.1418 13.83
77a -6.8103 83a -1.0746 23.29
78a -6.7888 81a -1.3158 15.46
79a -6.7622 81a -1.3158 11.6

2 singlet∆E (eV): 3.98Osc. strength : 5.62E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.8103 81a -1.3158 25.69
78a -6.7888 81a -1.3158 16.7
78a -6.7888 82a -1.1418 11.28
78a -6.7888 83a -1.0746 16.46
79a -6.7622 81a -1.3158 9.6
79a -6.7622 82a -1.1418 6.93
79a -6.7622 83a -1.0746 10.99

3 singlet∆E (eV): 4.35Osc. strength : 3.69E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -7.3793 81a -1.3158 2.56
80a -6.3521 81a -1.3158 94.9

4 singlet∆E (eV): 4.40Osc. strength : 5.84E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.6836 84a -0.7861 1.12
80a -6.3521 82a -1.1418 63.59
80a -6.3521 83a -1.0746 30.47

5 singlet∆E (eV): 4.65Osc. strength : 2.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -6.7888 81a -1.3158 2.71
79a -6.7622 81a -1.3158 5.5
80a -6.3521 82a -1.1418 27.44
80a -6.3521 83a -1.0746 58.97

6 singlet∆E (eV): 4.73Osc. strength : 5.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 81a -1.3158 1.66
72a -8.7338 83a -1.0746 1.14
75a -7.6836 82a -1.1418 1.67
75a -7.6836 83a -1.0746 1.08
76a -7.3793 84a -0.7861 3.65
78a -6.7888 82a -1.1418 6.79
78a -6.7888 83a -1.0746 4.14
79a -6.7622 82a -1.1418 19.54
79a -6.7622 83a -1.0746 12.49
80a -6.3521 84a -0.7861 44.34

7 singlet∆E (eV): 4.79Osc. strength : 6.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.8103 82a -1.1418 18.82
77a -6.8103 83a -1.0746 14.1
77a -6.8103 84a -0.7861 15.41
78a -6.7888 82a -1.1418 9.1
78a -6.7888 83a -1.0746 6.48
79a -6.7622 82a -1.1418 16.55
79a -6.7622 83a -1.0746 9.3
80a -6.3521 84a -0.7861 7.05

8 singlet∆E (eV): 4.82Osc. strength : 8.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.8103 82a -1.1418 21.95
77a -6.8103 83a -1.0746 14.72
78a -6.7888 84a -0.7861 8.5
79a -6.7622 82a -1.1418 21
79a -6.7622 83a -1.0746 5.8
79a -6.7622 84a -0.7861 5.47
80a -6.3521 84a -0.7861 16.37
80a -6.3521 85a -0.6659 1.35

9 singlet∆E (eV): 4.83Osc. strength : 5.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.8103 82a -1.1418 4.36
77a -6.8103 83a -1.0746 2.99
78a -6.7888 82a -1.1418 35.83
78a -6.7888 83a -1.0746 12.78
78a -6.7888 84a -0.7861 5.5
79a -6.7622 82a -1.1418 1.99
79a -6.7622 84a -0.7861 6.58
80a -6.3521 84a -0.7861 16.59
80a -6.3521 85a -0.6659 8.52

10 singlet∆E (eV): 4.86Osc. strength : 1.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -6.7888 82a -1.1418 2.73
78a -6.7888 83a -1.0746 3.19
78a -6.7888 86a -0.5062 1.65
79a -6.7622 83a -1.0746 1.04
79a -6.7622 86a -0.5062 2.89
80a -6.3521 84a -0.7861 3.87
80a -6.3521 85a -0.6659 80.21

11 singlet∆E (eV): 4.97Osc. strength : 9.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.6836 81a -1.3158 2.38
76a -7.3793 82a -1.1418 1.11
76a -7.3793 83a -1.0746 2.9
78a -6.7888 81a -1.3158 21.28
78a -6.7888 84a -0.7861 2.8
79a -6.7622 81a -1.3158 40.43
79a -6.7622 84a -0.7861 7.53
79a -6.7622 85a -0.6659 2.37
80a -6.3521 82a -1.1418 1.4
80a -6.3521 83a -1.0746 3.23

12 singlet∆E (eV): 5.02Osc. strength : 7.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -6.7888 81a -1.3158 1.1
78a -6.7888 84a -0.7861 1.23
78a -6.7888 85a -0.6659 6.32
79a -6.7622 81a -1.3158 2.87
79a -6.7622 84a -0.7861 2.7
79a -6.7622 85a -0.6659 9.94
80a -6.3521 83a -1.0746 1.57
80a -6.3521 86a -0.5062 68.83

13 singlet∆E (eV): 5.06Osc. strength : 1.98E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.6836 83a -1.0746 1.22
76a -7.3793 82a -1.1418 1.78
77a -6.8103 81a -1.3158 1.13
77a -6.8103 85a -0.6659 1.96
78a -6.7888 82a -1.1418 3.58
78a -6.7888 83a -1.0746 10.69
78a -6.7888 84a -0.7861 6.05
79a -6.7622 81a -1.3158 5.45
79a -6.7622 82a -1.1418 15.13
79a -6.7622 83a -1.0746 33.85

14 singlet∆E (eV): 5.10Osc. strength : 6.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -7.3793 82a -1.1418 4.69
76a -7.3793 83a -1.0746 1.45
78a -6.7888 81a -1.3158 9.98
78a -6.7888 83a -1.0746 2.68
78a -6.7888 84a -0.7861 17.07
78a -6.7888 85a -0.6659 1.48
79a -6.7622 81a -1.3158 2.26
79a -6.7622 82a -1.1418 6.74
79a -6.7622 83a -1.0746 12.48
79a -6.7622 84a -0.7861 31.56

15 singlet∆E (eV): 5.13Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.8103 81a -1.3158 5.04
77a -6.8103 82a -1.1418 4.65
77a -6.8103 83a -1.0746 3.45
78a -6.7888 81a -1.3158 22.89
78a -6.7888 82a -1.1418 18.59
78a -6.7888 83a -1.0746 20.9
78a -6.7888 84a -0.7861 4.44
79a -6.7622 81a -1.3158 13.93
79a -6.7622 82a -1.1418 2.53

16 singlet∆E (eV): 5.17Osc. strength : 4.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.8103 81a -1.3158 29.52
77a -6.8103 82a -1.1418 27.35
77a -6.8103 83a -1.0746 21.1
77a -6.8103 84a -0.7861 1.97
77a -6.8103 85a -0.6659 2.75
78a -6.7888 81a -1.3158 1.69
78a -6.7888 82a -1.1418 4.16
78a -6.7888 83a -1.0746 5.01
79a -6.7622 81a -1.3158 2.25

17 singlet∆E (eV): 5.30Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -7.3793 81a -1.3158 1.96
77a -6.8103 81a -1.3158 1.86
77a -6.8103 82a -1.1418 1.97
77a -6.8103 83a -1.0746 1.1
77a -6.8103 85a -0.6659 43.73
77a -6.8103 86a -0.5062 18.23
77a -6.8103 88a 0.0950 2.29
78a -6.7888 81a -1.3158 1.76
78a -6.7888 85a -0.6659 10.24
79a -6.7622 85a -0.6659 9.96

18 singlet∆E (eV): 5.30Osc. strength : 3.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -7.3793 81a -1.3158 4.57
77a -6.8103 85a -0.6659 14.78
77a -6.8103 86a -0.5062 1.79
78a -6.7888 81a -1.3158 1.09
78a -6.7888 85a -0.6659 17.74
78a -6.7888 86a -0.5062 22.2
78a -6.7888 88a 0.0950 1.35
79a -6.7622 85a -0.6659 14.47
79a -6.7622 86a -0.5062 13.31

19 singlet∆E (eV): 5.37Osc. strength : 5.50E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.8103 82a -1.1418 2.04
77a -6.8103 83a -1.0746 6.9
77a -6.8103 84a -0.7861 3.4
78a -6.7888 82a -1.1418 3.03
78a -6.7888 83a -1.0746 10.79
78a -6.7888 84a -0.7861 42.83
79a -6.7622 82a -1.1418 1.85
79a -6.7622 83a -1.0746 5.59
79a -6.7622 84a -0.7861 21.07

20 singlet∆E (eV): 5.42Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -7.3793 86a -0.5062 1.81
78a -6.7888 85a -0.6659 28.43
79a -6.7622 85a -0.6659 38.97
79a -6.7622 86a -0.5062 1.14
80a -6.3521 85a -0.6659 1.12
80a -6.3521 86a -0.5062 18.03
80a -6.3521 88a 0.0950 5.2

21 singlet∆E (eV): 5.43Osc. strength : 5.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -7.3793 81a -1.3158 2.91
77a -6.8103 82a -1.1418 3.08
77a -6.8103 83a -1.0746 10.91
77a -6.8103 84a -0.7861 71.82
78a -6.7888 83a -1.0746 2.35
78a -6.7888 84a -0.7861 1.86
79a -6.7622 83a -1.0746 1.67
79a -6.7622 84a -0.7861 1.51

22 singlet∆E (eV): 5.47Osc. strength : 3.84E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.6836 83a -1.0746 1.22
76a -7.3793 81a -1.3158 77.35
77a -6.8103 84a -0.7861 2.72
77a -6.8103 85a -0.6659 4.66
78a -6.7888 83a -1.0746 1.02
80a -6.3521 81a -1.3158 1.91

23 singlet∆E (eV): 5.53Osc. strength : 2.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -7.3793 85a -0.6659 6.47
78a -6.7888 86a -0.5062 23.38
79a -6.7622 86a -0.5062 40.71
80a -6.3521 85a -0.6659 2.37
80a -6.3521 86a -0.5062 1.23
80a -6.3521 87a 0.0837 15.11
80a -6.3521 90a 0.5303 3.93

24 singlet∆E (eV): 5.56Osc. strength : 4.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.4867 83a -1.0746 1.33
75a -7.6836 81a -1.3158 1.11
76a -7.3793 82a -1.1418 73.03
76a -7.3793 83a -1.0746 5.64
78a -6.7888 84a -0.7861 4.47
79a -6.7622 84a -0.7861 5.1
79a -6.7622 85a -0.6659 1.07

25 singlet∆E (eV): 5.66Osc. strength : 7.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.6836 81a -1.3158 34.6
76a -7.3793 83a -1.0746 41.25
77a -6.8103 86a -0.5062 1.61
77a -6.8103 88a 0.0950 1.66
78a -6.7888 85a -0.6659 1.19
78a -6.7888 89a 0.3335 1.15
79a -6.7622 81a -1.3158 1.06
79a -6.7622 85a -0.6659 3

26 singlet∆E (eV): 5.69Osc. strength : 9.07E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.4867 84a -0.7861 1.43
74a -8.4167 82a -1.1418 2.14
74a -8.4167 83a -1.0746 2.56
76a -7.3793 85a -0.6659 1.15
78a -6.7888 86a -0.5062 3.11
79a -6.7622 86a -0.5062 7.09
79a -6.7622 88a 0.0950 1.13
80a -6.3521 85a -0.6659 1.7
80a -6.3521 87a 0.0837 64.07
80a -6.3521 88a 0.0950 4.84

27 singlet∆E (eV): 5.70Osc. strength : 2.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.4867 81a -1.3158 1
73a -8.4867 82a -1.1418 4.37
73a -8.4867 83a -1.0746 5.98
73a -8.4867 84a -0.7861 9.71
74a -8.4167 81a -1.3158 1.24
74a -8.4167 82a -1.1418 17.28
74a -8.4167 83a -1.0746 24.93
74a -8.4167 84a -0.7861 8.54
75a -7.6836 81a -1.3158 4.82
75a -7.6836 82a -1.1418 1.99

28 singlet∆E (eV): 5.72Osc. strength : 6.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.6836 81a -1.3158 3.53
75a -7.6836 85a -0.6659 1.01
78a -6.7888 85a -0.6659 2.36
78a -6.7888 86a -0.5062 1.03
79a -6.7622 85a -0.6659 3.86
79a -6.7622 86a -0.5062 1.01
79a -6.7622 89a 0.3335 1.57
80a -6.3521 87a 0.0837 3.55
80a -6.3521 88a 0.0950 73.95

29 singlet∆E (eV): 5.74Osc. strength : 4.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.4867 84a -0.7861 3.88
74a -8.4167 82a -1.1418 3.84
74a -8.4167 83a -1.0746 3.09
75a -7.6836 81a -1.3158 39.73
75a -7.6836 82a -1.1418 2.78
76a -7.3793 82a -1.1418 4.87
76a -7.3793 83a -1.0746 25.56
78a -6.7888 85a -0.6659 1.21
78a -6.7888 86a -0.5062 1.78
80a -6.3521 88a 0.0950 3.38

30 singlet∆E (eV): 5.76Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.4867 82a -1.1418 1.31
73a -8.4867 83a -1.0746 1.68
73a -8.4867 84a -0.7861 1.46
74a -8.4167 84a -0.7861 1.15
76a -7.3793 82a -1.1418 1.68
76a -7.3793 83a -1.0746 3.78
77a -6.8103 85a -0.6659 8.84
77a -6.8103 86a -0.5062 2.87
78a -6.7888 85a -0.6659 19.44
78a -6.7888 86a -0.5062 27.74

31 singlet∆E (eV): 5.77Osc. strength : 8.42E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.4867 82a -1.1418 17.73
73a -8.4867 83a -1.0746 21.91
73a -8.4867 84a -0.7861 12.65
74a -8.4167 81a -1.3158 1.22
74a -8.4167 82a -1.1418 2.31
74a -8.4167 83a -1.0746 3.44
74a -8.4167 84a -0.7861 17.1
75a -7.6836 81a -1.3158 4
76a -7.3793 83a -1.0746 5.11
78a -6.7888 86a -0.5062 1.41

32 singlet∆E (eV): 5.81Osc. strength : 3.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.6836 81a -1.3158 2.37
75a -7.6836 82a -1.1418 17.63
75a -7.6836 83a -1.0746 1.15
75a -7.6836 86a -0.5062 1.11
76a -7.3793 81a -1.3158 1
76a -7.3793 84a -0.7861 4.34
76a -7.3793 85a -0.6659 5.03
77a -6.8103 85a -0.6659 8.7
77a -6.8103 86a -0.5062 35.42
78a -6.7888 85a -0.6659 1.59

33 singlet∆E (eV): 5.81Osc. strength : 8.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.6836 82a -1.1418 15.24
75a -7.6836 86a -0.5062 1.41
76a -7.3793 83a -1.0746 1.49
76a -7.3793 84a -0.7861 3.72
76a -7.3793 85a -0.6659 7.58
77a -6.8103 85a -0.6659 6.7
77a -6.8103 86a -0.5062 32.04
78a -6.7888 85a -0.6659 2
78a -6.7888 88a 0.0950 1.11
79a -6.7622 86a -0.5062 5.07

34 singlet∆E (eV): 5.86Osc. strength : 4.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -8.4167 83a -1.0746 1.2
75a -7.6836 82a -1.1418 32.51
75a -7.6836 86a -0.5062 2.4
76a -7.3793 84a -0.7861 11.26
76a -7.3793 85a -0.6659 13.59
78a -6.7888 86a -0.5062 3.5
78a -6.7888 88a 0.0950 1.49
79a -6.7622 86a -0.5062 1.02
79a -6.7622 88a 0.0950 5.83
80a -6.3521 89a 0.3335 16.08

35 singlet∆E (eV): 5.93Osc. strength : 3.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.6836 83a -1.0746 66.96
76a -7.3793 81a -1.3158 2.03
76a -7.3793 84a -0.7861 11.23
76a -7.3793 85a -0.6659 1.79
79a -6.7622 88a 0.0950 1.82
80a -6.3521 89a 0.3335 5.57

36 singlet∆E (eV): 5.95Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.6836 82a -1.1418 1.46
75a -7.6836 86a -0.5062 3.19
76a -7.3793 84a -0.7861 13.08
76a -7.3793 85a -0.6659 22.15
76a -7.3793 86a -0.5062 3.95
78a -6.7888 86a -0.5062 1.35
79a -6.7622 86a -0.5062 2.11
80a -6.3521 85a -0.6659 1.04
80a -6.3521 87a 0.0837 1.23
80a -6.3521 89a 0.3335 32.65

37 singlet∆E (eV): 5.96Osc. strength : 1.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.6836 83a -1.0746 1.13
75a -7.6836 85a -0.6659 25.13
76a -7.3793 83a -1.0746 1.23
76a -7.3793 84a -0.7861 2.48
76a -7.3793 86a -0.5062 35.22
78a -6.7888 87a 0.0837 6.37
79a -6.7622 87a 0.0837 8.76
79a -6.7622 90a 0.5303 2.07
80a -6.3521 91a 0.6667 5.34

38 singlet∆E (eV): 6.01Osc. strength : 9.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 81a -1.3158 5.67
72a -8.7338 82a -1.1418 3.83
72a -8.7338 83a -1.0746 4.08
73a -8.4867 81a -1.3158 14.16
74a -8.4167 81a -1.3158 4.08
74a -8.4167 82a -1.1418 2.98
74a -8.4167 83a -1.0746 1.31
75a -7.6836 82a -1.1418 6.43
75a -7.6836 83a -1.0746 6.78
76a -7.3793 84a -0.7861 27.98

39 singlet∆E (eV): 6.06Osc. strength : 6.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.4867 82a -1.1418 12.44
73a -8.4867 83a -1.0746 3.35
74a -8.4167 81a -1.3158 50.49
74a -8.4167 82a -1.1418 1.57
75a -7.6836 82a -1.1418 1.3
75a -7.6836 84a -0.7861 11.67
77a -6.8103 88a 0.0950 2.13
78a -6.7888 88a 0.0950 2.65
78a -6.7888 89a 0.3335 1.09
79a -6.7622 87a 0.0837 1.04

40 singlet∆E (eV): 6.07Osc. strength : 6.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -8.4167 81a -1.3158 1.15
75a -7.6836 86a -0.5062 1.37
76a -7.3793 85a -0.6659 16.2
77a -6.8103 88a 0.0950 2.03
77a -6.8103 89a 0.3335 1.38
78a -6.7888 88a 0.0950 11.25
79a -6.7622 88a 0.0950 4
80a -6.3521 90a 0.5303 44.08
80a -6.3521 92a 0.7046 9.31

41 singlet∆E (eV): 6.10Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.4867 81a -1.3158 4.34
74a -8.4167 81a -1.3158 4.56
74a -8.4167 82a -1.1418 2.4
75a -7.6836 84a -0.7861 4.46
76a -7.3793 86a -0.5062 1.22
77a -6.8103 85a -0.6659 2.18
77a -6.8103 87a 0.0837 1.64
77a -6.8103 88a 0.0950 44.02
77a -6.8103 89a 0.3335 8.34
77a -6.8103 90a 0.5303 1.07

42 singlet∆E (eV): 6.11Osc. strength : 5.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.4867 81a -1.3158 6.09
73a -8.4867 82a -1.1418 2.42
74a -8.4167 81a -1.3158 3.98
75a -7.6836 83a -1.0746 1.45
76a -7.3793 85a -0.6659 1.1
77a -6.8103 87a 0.0837 1.86
77a -6.8103 88a 0.0950 1.39
77a -6.8103 89a 0.3335 3.63
78a -6.7888 87a 0.0837 4.4
78a -6.7888 88a 0.0950 18.51

43 singlet∆E (eV): 6.12Osc. strength : 3.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 81a -1.3158 1.51
73a -8.4867 81a -1.3158 12.3
74a -8.4167 82a -1.1418 6.4
74a -8.4167 83a -1.0746 2.07
75a -7.6836 85a -0.6659 5.92
76a -7.3793 84a -0.7861 1.73
76a -7.3793 86a -0.5062 8.65
78a -6.7888 87a 0.0837 8.23
78a -6.7888 88a 0.0950 1.39
79a -6.7622 87a 0.0837 25.78

44 singlet∆E (eV): 6.13Osc. strength : 6.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 81a -1.3158 4.57
72a -8.7338 83a -1.0746 2.05
73a -8.4867 81a -1.3158 22.06
73a -8.4867 82a -1.1418 3.55
73a -8.4867 83a -1.0746 1.29
74a -8.4167 81a -1.3158 1.69
74a -8.4167 82a -1.1418 12.44
74a -8.4167 83a -1.0746 3.92
75a -7.6836 82a -1.1418 1.06
75a -7.6836 83a -1.0746 3.57

45 singlet∆E (eV): 6.15Osc. strength : 7.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 82a -1.1418 1.23
71a -8.9530 83a -1.0746 2.43
72a -8.7338 81a -1.3158 8.22
73a -8.4867 82a -1.1418 1.25
74a -8.4167 81a -1.3158 6.26
75a -7.6836 84a -0.7861 64.99
77a -6.8103 88a 0.0950 4.47
78a -6.7888 87a 0.0837 1.2

46 singlet∆E (eV): 6.27Osc. strength : 9.03E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -7.3793 89a 0.3335 1.24
78a -6.7888 88a 0.0950 14.92
79a -6.7622 87a 0.0837 1.57
79a -6.7622 88a 0.0950 20.21
79a -6.7622 89a 0.3335 1.23
80a -6.3521 89a 0.3335 5.26
80a -6.3521 90a 0.5303 32.4
80a -6.3521 92a 0.7046 15.89

47 singlet∆E (eV): 6.30Osc. strength : 1.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.6836 85a -0.6659 1.63
76a -7.3793 86a -0.5062 1.65
77a -6.8103 86a -0.5062 1.77
77a -6.8103 87a 0.0837 7.63
77a -6.8103 88a 0.0950 4.41
77a -6.8103 91a 0.6667 2.49
78a -6.7888 87a 0.0837 26.48
78a -6.7888 88a 0.0950 1.02
78a -6.7888 89a 0.3335 5.38
79a -6.7622 87a 0.0837 23.74

48 singlet∆E (eV): 6.31Osc. strength : 1.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.6836 85a -0.6659 8.75
76a -7.3793 85a -0.6659 1.37
76a -7.3793 86a -0.5062 7.81
76a -7.3793 88a 0.0950 3.97
77a -6.8103 87a 0.0837 3.03
78a -6.7888 87a 0.0837 10.64
78a -6.7888 88a 0.0950 2.71
78a -6.7888 89a 0.3335 5.24
79a -6.7622 87a 0.0837 3.34
79a -6.7622 88a 0.0950 1.07

49 singlet∆E (eV): 6.32Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.6836 85a -0.6659 1.28
77a -6.8103 87a 0.0837 66.02
77a -6.8103 90a 0.5303 2.29
78a -6.7888 87a 0.0837 5.49
78a -6.7888 88a 0.0950 1.25
78a -6.7888 91a 0.6667 2.79
79a -6.7622 87a 0.0837 2.2
79a -6.7622 88a 0.0950 5.48
80a -6.3521 92a 0.7046 2.1

50 singlet∆E (eV): 6.33Osc. strength : 2.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.6836 85a -0.6659 5.56
76a -7.3793 86a -0.5062 3.83
76a -7.3793 88a 0.0950 1.4
77a -6.8103 87a 0.0837 5.59
78a -6.7888 88a 0.0950 9.73
78a -6.7888 89a 0.3335 4.18
79a -6.7622 87a 0.0837 1.04
79a -6.7622 88a 0.0950 7.5
79a -6.7622 89a 0.3335 5.51
80a -6.3521 89a 0.3335 5.25

51 singlet∆E (eV): 6.35Osc. strength : 2.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.6836 85a -0.6659 13.41
75a -7.6836 86a -0.5062 1.59
76a -7.3793 85a -0.6659 1.39
76a -7.3793 86a -0.5062 8.83
78a -6.7888 87a 0.0837 13.63
79a -6.7622 87a 0.0837 5.8
80a -6.3521 91a 0.6667 45.73

52 singlet∆E (eV): 6.39Osc. strength : 2.73E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.6836 85a -0.6659 21.23
75a -7.6836 86a -0.5062 1.93
76a -7.3793 85a -0.6659 1.9
76a -7.3793 86a -0.5062 10.19
78a -6.7888 87a 0.0837 2.81
78a -6.7888 89a 0.3335 10.38
79a -6.7622 87a 0.0837 3.94
79a -6.7622 89a 0.3335 22.14
80a -6.3521 91a 0.6667 12.69
80a -6.3521 93a 0.8989 3.94

53 singlet∆E (eV): 6.47Osc. strength : 5.10E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.6836 85a -0.6659 3.72
75a -7.6836 86a -0.5062 68.14
76a -7.3793 85a -0.6659 6.71
76a -7.3793 86a -0.5062 3.39
76a -7.3793 87a 0.0837 4.87
76a -7.3793 90a 0.5303 1.31
79a -6.7622 91a 0.6667 1.33

54 singlet∆E (eV): 6.49Osc. strength : 7.92E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.7338 81a -1.3158 13.15
73a -8.4867 82a -1.1418 19.17
73a -8.4867 83a -1.0746 3.36
74a -8.4167 81a -1.3158 6.09
74a -8.4167 82a -1.1418 3.48
74a -8.4167 83a -1.0746 1.21
74a -8.4167 84a -0.7861 7.81
75a -7.6836 84a -0.7861 1.98
76a -7.3793 88a 0.0950 1.58
77a -6.8103 88a 0.0950 1.21

55 singlet∆E (eV): 6.51Osc. strength : 8.72E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.7338 81a -1.3158 1.22
73a -8.4867 82a -1.1418 13.13
73a -8.4867 83a -1.0746 3.06
74a -8.4167 81a -1.3158 4.92
74a -8.4167 82a -1.1418 3.52
74a -8.4167 83a -1.0746 1.16
74a -8.4167 84a -0.7861 7.19
75a -7.6836 85a -0.6659 1.38
76a -7.3793 88a 0.0950 3.8
78a -6.7888 89a 0.3335 1.99

56 singlet∆E (eV): 6.54Osc. strength : 9.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.4867 81a -1.3158 23.74
73a -8.4867 82a -1.1418 7.79
73a -8.4867 84a -0.7861 15.91
74a -8.4167 82a -1.1418 29.67
74a -8.4167 83a -1.0746 6.42
78a -6.7888 89a 0.3335 4.83

57 singlet∆E (eV): 6.54Osc. strength : 3.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.4867 81a -1.3158 3.24
73a -8.4867 84a -0.7861 2.04
74a -8.4167 82a -1.1418 5.17
74a -8.4167 83a -1.0746 1.6
77a -6.8103 88a 0.0950 3.18
78a -6.7888 88a 0.0950 4.91
78a -6.7888 89a 0.3335 37.16
78a -6.7888 90a 0.5303 4.44
78a -6.7888 92a 0.7046 4.01
78a -6.7888 93a 0.8989 1.18

58 singlet∆E (eV): 6.55Osc. strength : 2.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.6836 85a -0.6659 1.06
76a -7.3793 86a -0.5062 2.1
76a -7.3793 88a 0.0950 1.58
78a -6.7888 88a 0.0950 1.02
78a -6.7888 89a 0.3335 1.17
78a -6.7888 90a 0.5303 14.46
79a -6.7622 89a 0.3335 6.03
79a -6.7622 90a 0.5303 24.4
79a -6.7622 92a 0.7046 3.36
80a -6.3521 93a 0.8989 12.95

59 singlet∆E (eV): 6.56Osc. strength : 7.60E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.8103 88a 0.0950 7.11
77a -6.8103 89a 0.3335 60.72
77a -6.8103 90a 0.5303 11.71
77a -6.8103 92a 0.7046 2.67
78a -6.7888 88a 0.0950 3.27
78a -6.7888 90a 0.5303 1.17
79a -6.7622 88a 0.0950 1.6

60 singlet∆E (eV): 6.59Osc. strength : 8.30E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 82a -1.1418 1.15
72a -8.7338 81a -1.3158 22.36
73a -8.4867 82a -1.1418 9.06
74a -8.4167 81a -1.3158 2.72
74a -8.4167 84a -0.7861 4.48
75a -7.6836 84a -0.7861 1.94
77a -6.8103 88a 0.0950 1.6
78a -6.7888 92a 0.7046 2.48
78a -6.7888 95a 1.1051 1.65
79a -6.7622 90a 0.5303 4.18

61 singlet∆E (eV): 6.62Osc. strength : 5.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.6836 86a -0.5062 4.11
76a -7.3793 87a 0.0837 4.93
76a -7.3793 95a 1.1051 1.84
78a -6.7888 90a 0.5303 1.17
78a -6.7888 91a 0.6667 4.74
78a -6.7888 96a 1.1298 1.23
79a -6.7622 91a 0.6667 9.08
79a -6.7622 94a 0.9933 6.85
79a -6.7622 96a 1.1298 6.22
80a -6.3521 94a 0.9933 2

62 singlet∆E (eV): 6.65Osc. strength : 1.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.7338 81a -1.3158 9.85
75a -7.6836 84a -0.7861 1.52
77a -6.8103 88a 0.0950 1.67
77a -6.8103 94a 0.9933 1.84
78a -6.7888 89a 0.3335 3.43
78a -6.7888 90a 0.5303 9.88
79a -6.7622 89a 0.3335 3.19
79a -6.7622 90a 0.5303 1.9
79a -6.7622 95a 1.1051 9.07
79a -6.7622 96a 1.1298 1.21

63 singlet∆E (eV): 6.66Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.7338 81a -1.3158 3.69
77a -6.8103 90a 0.5303 15.24
77a -6.8103 92a 0.7046 2.54
77a -6.8103 95a 1.1051 10.2
78a -6.7888 88a 0.0950 2.21
78a -6.7888 90a 0.5303 11.19
78a -6.7888 94a 0.9933 12.71
78a -6.7888 95a 1.1051 3.15
78a -6.7888 96a 1.1298 8.8
79a -6.7622 90a 0.5303 3.89

64 singlet∆E (eV): 6.67Osc. strength : 3.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.7338 81a -1.3158 6.31
76a -7.3793 88a 0.0950 1.48
77a -6.8103 88a 0.0950 1.02
77a -6.8103 90a 0.5303 7.64
77a -6.8103 91a 0.6667 1.66
77a -6.8103 92a 0.7046 3.45
77a -6.8103 93a 0.8989 1.03
77a -6.8103 94a 0.9933 18.91
77a -6.8103 95a 1.1051 16.31
77a -6.8103 96a 1.1298 4.07

65 singlet∆E (eV): 6.69Osc. strength : 4.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -7.3793 88a 0.0950 3.16
77a -6.8103 88a 0.0950 2.72
77a -6.8103 90a 0.5303 1.42
77a -6.8103 92a 0.7046 1.01
77a -6.8103 94a 0.9933 2.21
77a -6.8103 96a 1.1298 1.66
78a -6.7888 88a 0.0950 4.37
78a -6.7888 89a 0.3335 1.02
78a -6.7888 90a 0.5303 12.27
78a -6.7888 92a 0.7046 15.86

66 singlet∆E (eV): 6.71Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.7338 81a -1.3158 4.79
73a -8.4867 81a -1.3158 2.3
73a -8.4867 83a -1.0746 4.33
73a -8.4867 84a -0.7861 13.34
74a -8.4167 83a -1.0746 10.3
75a -7.6836 84a -0.7861 1.12
75a -7.6836 89a 0.3335 1.17
76a -7.3793 88a 0.0950 6.51
77a -6.8103 90a 0.5303 4.19
77a -6.8103 92a 0.7046 1.53

67 singlet∆E (eV): 6.71Osc. strength : 2.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.7338 81a -1.3158 6.58
72a -8.7338 82a -1.1418 1.09
73a -8.4867 81a -1.3158 4.26
73a -8.4867 83a -1.0746 22.94
73a -8.4867 84a -0.7861 17.28
74a -8.4167 81a -1.3158 2.4
74a -8.4167 83a -1.0746 10.29
74a -8.4167 84a -0.7861 5.82
76a -7.3793 88a 0.0950 2.05
78a -6.7888 90a 0.5303 1.94

68 singlet∆E (eV): 6.73Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.4867 83a -1.0746 1.96
74a -8.4167 84a -0.7861 1.37
75a -7.6836 86a -0.5062 3.49
76a -7.3793 87a 0.0837 17.96
77a -6.8103 95a 1.1051 2.43
78a -6.7888 91a 0.6667 12.09
79a -6.7622 91a 0.6667 19.64
79a -6.7622 94a 0.9933 4.27
79a -6.7622 96a 1.1298 3.18
80a -6.3521 95a 1.1051 17.14

69 singlet∆E (eV): 6.73Osc. strength : 1.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.7338 81a -1.3158 1.68
77a -6.8103 87a 0.0837 2.84
77a -6.8103 88a 0.0950 8.59
77a -6.8103 89a 0.3335 6.56
77a -6.8103 90a 0.5303 39.28
77a -6.8103 92a 0.7046 9.17
77a -6.8103 93a 0.8989 1.07
77a -6.8103 94a 0.9933 1.65
77a -6.8103 95a 1.1051 7.83
77a -6.8103 99a 1.6804 1.16

70 singlet∆E (eV): 6.74Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.7338 82a -1.1418 2.95
73a -8.4867 83a -1.0746 21.11
73a -8.4867 84a -0.7861 10.92
74a -8.4167 81a -1.3158 3.81
74a -8.4167 83a -1.0746 14.94
74a -8.4167 84a -0.7861 35.84

71 singlet∆E (eV): 6.77Osc. strength : 7.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.6836 86a -0.5062 2.14
75a -7.6836 88a 0.0950 10.68
75a -7.6836 91a 0.6667 1.11
76a -7.3793 87a 0.0837 31.07
76a -7.3793 88a 0.0950 1.12
76a -7.3793 89a 0.3335 12.04
77a -6.8103 95a 1.1051 1.42
78a -6.7888 91a 0.6667 3.89
79a -6.7622 91a 0.6667 6.7
79a -6.7622 93a 0.8989 3.12

72 singlet∆E (eV): 6.79Osc. strength : 3.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.7338 82a -1.1418 5.39
72a -8.7338 85a -0.6659 1.37
75a -7.6836 87a 0.0837 1.04
75a -7.6836 88a 0.0950 3.23
75a -7.6836 89a 0.3335 2.33
76a -7.3793 88a 0.0950 38.51
76a -7.3793 89a 0.3335 2.65
78a -6.7888 89a 0.3335 1.47
78a -6.7888 90a 0.5303 4.36
79a -6.7622 89a 0.3335 1.71

73 singlet∆E (eV): 6.80Osc. strength : 1.49E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.7338 82a -1.1418 42.08
72a -8.7338 83a -1.0746 8.24
73a -8.4867 84a -0.7861 2.18
74a -8.4167 83a -1.0746 2.14
76a -7.3793 87a 0.0837 4.19
76a -7.3793 88a 0.0950 7.6
76a -7.3793 89a 0.3335 1.27
77a -6.8103 92a 0.7046 1.24
78a -6.7888 96a 1.1298 2.12
79a -6.7622 91a 0.6667 5.81

74 singlet∆E (eV): 6.82Osc. strength : 5.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.7338 82a -1.1418 1.16
77a -6.8103 92a 0.7046 2.02
77a -6.8103 93a 0.8989 4.88
77a -6.8103 95a 1.1051 1.92
77a -6.8103 96a 1.1298 5.36
77a -6.8103 98a 1.4978 2.81
78a -6.7888 90a 0.5303 3.02
78a -6.7888 92a 0.7046 26.8
78a -6.7888 95a 1.1051 6.31
78a -6.7888 96a 1.1298 4.91

75 singlet∆E (eV): 6.84Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.7338 82a -1.1418 3.5
75a -7.6836 88a 0.0950 2.55
76a -7.3793 89a 0.3335 2.32
77a -6.8103 90a 0.5303 3.26
77a -6.8103 92a 0.7046 45.08
77a -6.8103 93a 0.8989 4.38
77a -6.8103 95a 1.1051 9.97
77a -6.8103 98a 1.4978 1.39
78a -6.7888 91a 0.6667 2.76
78a -6.7888 93a 0.8989 4.97

76 singlet∆E (eV): 6.86Osc. strength : 2.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 81a -1.3158 2
72a -8.7338 82a -1.1418 9.39
72a -8.7338 83a -1.0746 8.07
75a -7.6836 88a 0.0950 7.71
75a -7.6836 91a 0.6667 1
76a -7.3793 87a 0.0837 15.15
76a -7.3793 88a 0.0950 2.01
76a -7.3793 89a 0.3335 9.47
76a -7.3793 90a 0.5303 2.65
76a -7.3793 92a 0.7046 1.1

77 singlet∆E (eV): 6.87Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.7338 82a -1.1418 1.38
72a -8.7338 83a -1.0746 2.25
75a -7.6836 88a 0.0950 2.96
76a -7.3793 87a 0.0837 1.79
76a -7.3793 89a 0.3335 2.25
78a -6.7888 90a 0.5303 2.51
78a -6.7888 92a 0.7046 18.32
79a -6.7622 90a 0.5303 4.98
79a -6.7622 91a 0.6667 2.14
79a -6.7622 92a 0.7046 22.79

78 singlet∆E (eV): 6.88Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.6836 88a 0.0950 2.12
76a -7.3793 87a 0.0837 2.25
76a -7.3793 89a 0.3335 1.7
77a -6.8103 87a 0.0837 2.67
77a -6.8103 97a 1.3005 1.6
78a -6.7888 87a 0.0837 1.9
78a -6.7888 91a 0.6667 49.5
78a -6.7888 97a 1.3005 1.33
79a -6.7622 91a 0.6667 24.81
80a -6.3521 97a 1.3005 2.67

79 singlet∆E (eV): 6.90Osc. strength : 1.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.8103 87a 0.0837 3.07
77a -6.8103 91a 0.6667 80.16
77a -6.8103 92a 0.7046 1.04
77a -6.8103 97a 1.3005 2.73
78a -6.7888 87a 0.0837 1.52
78a -6.7888 97a 1.3005 1.81

80 singlet∆E (eV): 6.96Osc. strength : 4.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 81a -1.3158 1.38
76a -7.3793 87a 0.0837 1.99
77a -6.8103 92a 0.7046 1.52
78a -6.7888 91a 0.6667 12.6
79a -6.7622 91a 0.6667 8.56
80a -6.3521 96a 1.1298 2.33
80a -6.3521 97a 1.3005 60.62

81 singlet∆E (eV): 6.98Osc. strength : 3.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 82a -1.1418 2.6
72a -8.7338 81a -1.3158 1.68
73a -8.4867 85a -0.6659 2.22
73a -8.4867 88a 0.0950 2.83
74a -8.4167 85a -0.6659 78.13
75a -7.6836 87a 0.0837 3.91

82 singlet∆E (eV): 6.99Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 81a -1.3158 1.78
71a -8.9530 82a -1.1418 1.92
73a -8.4867 85a -0.6659 1.79
74a -8.4167 85a -0.6659 1.62
75a -7.6836 87a 0.0837 59.37
75a -7.6836 88a 0.0950 1.47
75a -7.6836 90a 0.5303 1.26
76a -7.3793 88a 0.0950 3.58
76a -7.3793 91a 0.6667 7.16
80a -6.3521 96a 1.1298 1.18

83 singlet∆E (eV): 7.00Osc. strength : 1.43E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 81a -1.3158 49.92
71a -8.9530 84a -0.7861 1.29
72a -8.7338 81a -1.3158 1.01
72a -8.7338 82a -1.1418 5.13
72a -8.7338 83a -1.0746 6.42
73a -8.4867 85a -0.6659 1.36
74a -8.4167 85a -0.6659 3.4
75a -7.6836 87a 0.0837 2.81
75a -7.6836 88a 0.0950 3.08
76a -7.3793 90a 0.5303 4.08

84 singlet∆E (eV): 7.03Osc. strength : 7.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 81a -1.3158 2.96
71a -8.9530 82a -1.1418 9.85
73a -8.4867 85a -0.6659 59.33
74a -8.4167 86a -0.5062 2.2
74a -8.4167 88a 0.0950 2.71
78a -6.7888 93a 0.8989 1.35
79a -6.7622 93a 0.8989 8.3

85 singlet∆E (eV): 7.03Osc. strength : 1.57E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 82a -1.1418 14.23
72a -8.7338 81a -1.3158 1.21
72a -8.7338 82a -1.1418 1.96
72a -8.7338 83a -1.0746 17.88
73a -8.4867 85a -0.6659 12.56
74a -8.4167 85a -0.6659 3.57
75a -7.6836 82a -1.1418 1.17
75a -7.6836 88a 0.0950 8.74
76a -7.3793 84a -0.7861 1.01
76a -7.3793 89a 0.3335 2.04

86 singlet∆E (eV): 7.04Osc. strength : 4.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 81a -1.3158 4.63
71a -8.9530 82a -1.1418 46.17
71a -8.9530 83a -1.0746 4.89
72a -8.7338 82a -1.1418 2.39
72a -8.7338 83a -1.0746 14.78
73a -8.4867 85a -0.6659 1.32
74a -8.4167 85a -0.6659 1
75a -7.6836 88a 0.0950 2.85
76a -7.3793 90a 0.5303 1.99
78a -6.7888 93a 0.8989 1.73

87 singlet∆E (eV): 7.07Osc. strength : 1.49E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 81a -1.3158 1.31
72a -8.7338 83a -1.0746 10.68
72a -8.7338 86a -0.5062 1.26
73a -8.4867 85a -0.6659 5.28
75a -7.6836 88a 0.0950 1.5
76a -7.3793 89a 0.3335 18.47
76a -7.3793 90a 0.5303 4.03
76a -7.3793 92a 0.7046 7.18
78a -6.7888 93a 0.8989 8.21
79a -6.7622 93a 0.8989 19.19

88 singlet∆E (eV): 7.09Osc. strength : 9.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 81a -1.3158 1.2
72a -8.7338 82a -1.1418 1.31
75a -7.6836 87a 0.0837 1.97
75a -7.6836 88a 0.0950 3.99
75a -7.6836 93a 0.8989 1
76a -7.3793 87a 0.0837 2.73
76a -7.3793 89a 0.3335 13.11
76a -7.3793 90a 0.5303 16.7
78a -6.7888 94a 0.9933 6.07
78a -6.7888 95a 1.1051 1.47

89 singlet∆E (eV): 7.09Osc. strength : 3.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 82a -1.1418 3.02
71a -8.9530 83a -1.0746 5.32
72a -8.7338 83a -1.0746 1.63
75a -7.6836 87a 0.0837 2.5
76a -7.3793 92a 0.7046 1.06
78a -6.7888 94a 0.9933 4.19
78a -6.7888 95a 1.1051 1.7
78a -6.7888 96a 1.1298 1.42
79a -6.7622 94a 0.9933 7.44
79a -6.7622 95a 1.1051 3.22

90 singlet∆E (eV): 7.13Osc. strength : 3.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 83a -1.0746 22.29
71a -8.9530 85a -0.6659 1.3
71a -8.9530 86a -0.5062 9.15
72a -8.7338 84a -0.7861 1.47
72a -8.7338 85a -0.6659 41.16
73a -8.4867 86a -0.5062 1.01
74a -8.4167 86a -0.5062 1.22
75a -7.6836 87a 0.0837 1.05
76a -7.3793 88a 0.0950 3.77
80a -6.3521 98a 1.4978 4.07

91 singlet∆E (eV): 7.14Osc. strength : 3.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.4867 85a -0.6659 1.43
76a -7.3793 92a 0.7046 1.34
77a -6.8103 89a 0.3335 1.57
77a -6.8103 92a 0.7046 3.09
78a -6.7888 89a 0.3335 1.62
78a -6.7888 92a 0.7046 1.69
78a -6.7888 93a 0.8989 39.76
79a -6.7622 93a 0.8989 26.74
79a -6.7622 94a 0.9933 4.01
79a -6.7622 98a 1.4978 1.11

92 singlet∆E (eV): 7.16Osc. strength : 1.65E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 81a -1.3158 4.34
71a -8.9530 83a -1.0746 1.12
71a -8.9530 85a -0.6659 3.44
72a -8.7338 82a -1.1418 1.51
72a -8.7338 83a -1.0746 1.42
72a -8.7338 86a -0.5062 2.98
73a -8.4867 85a -0.6659 1.02
74a -8.4167 86a -0.5062 1.87
75a -7.6836 87a 0.0837 1.05
75a -7.6836 88a 0.0950 1.37

93 singlet∆E (eV): 7.18Osc. strength : 5.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 81a -1.3158 1.2
71a -8.9530 82a -1.1418 1.66
71a -8.9530 83a -1.0746 5.14
72a -8.7338 84a -0.7861 13.93
72a -8.7338 85a -0.6659 3.22
73a -8.4867 86a -0.5062 2.74
75a -7.6836 89a 0.3335 1.17
77a -6.8103 89a 0.3335 1.49
77a -6.8103 92a 0.7046 6.38
77a -6.8103 93a 0.8989 38.48

94 singlet∆E (eV): 7.18Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 82a -1.1418 1.55
71a -8.9530 83a -1.0746 11.54
72a -8.7338 84a -0.7861 26.34
72a -8.7338 85a -0.6659 6.54
72a -8.7338 86a -0.5062 1.39
73a -8.4867 86a -0.5062 3.16
74a -8.4167 86a -0.5062 1.08
75a -7.6836 89a 0.3335 1.05
77a -6.8103 92a 0.7046 1.78
77a -6.8103 93a 0.8989 30.3

95 singlet∆E (eV): 7.20Osc. strength : 7.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 82a -1.1418 3.38
71a -8.9530 83a -1.0746 23.28
71a -8.9530 84a -0.7861 1.28
71a -8.9530 85a -0.6659 1.19
72a -8.7338 81a -1.3158 2.71
72a -8.7338 84a -0.7861 33.89
72a -8.7338 85a -0.6659 4.36
72a -8.7338 86a -0.5062 3.96
74a -8.4167 86a -0.5062 11.29
75a -7.6836 88a 0.0950 2.26

96 singlet∆E (eV): 7.22Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 82a -1.1418 1.34
71a -8.9530 83a -1.0746 8.53
71a -8.9530 85a -0.6659 5.16
72a -8.7338 83a -1.0746 1.48
72a -8.7338 84a -0.7861 5.39
72a -8.7338 85a -0.6659 6.25
72a -8.7338 86a -0.5062 2.97
73a -8.4867 85a -0.6659 1.93
74a -8.4167 86a -0.5062 46.3
75a -7.6836 88a 0.0950 2.35

97 singlet∆E (eV): 7.23Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.7338 85a -0.6659 1.04
75a -7.6836 87a 0.0837 1.05
75a -7.6836 88a 0.0950 25.92
75a -7.6836 89a 0.3335 1.56
76a -7.3793 87a 0.0837 1.46
76a -7.3793 89a 0.3335 11.97
76a -7.3793 90a 0.5303 20.1
76a -7.3793 95a 1.1051 2.49
78a -6.7888 94a 0.9933 2.82
78a -6.7888 96a 1.1298 1.25

98 singlet∆E (eV): 7.25Osc. strength : 6.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 85a -0.6659 12.68
72a -8.7338 86a -0.5062 20.21
74a -8.4167 86a -0.5062 24.48
75a -7.6836 88a 0.0950 5.56
76a -7.3793 90a 0.5303 6.57
78a -6.7888 94a 0.9933 3.16
78a -6.7888 95a 1.1051 1.1
79a -6.7622 95a 1.1051 2.97
79a -6.7622 96a 1.1298 4.82
80a -6.3521 95a 1.1051 3.68

99 singlet∆E (eV): 7.26Osc. strength : 6.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 85a -0.6659 4.93
72a -8.7338 84a -0.7861 1.13
72a -8.7338 86a -0.5062 5.99
73a -8.4867 86a -0.5062 1.03
74a -8.4167 86a -0.5062 3.4
75a -7.6836 87a 0.0837 2.03
76a -7.3793 89a 0.3335 1.06
76a -7.3793 90a 0.5303 2.44
76a -7.3793 91a 0.6667 2.07
76a -7.3793 94a 0.9933 1.22

100 singlet∆E (eV): 7.27Osc. strength : 7.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 85a -0.6659 4.41
72a -8.7338 82a -1.1418 1.23
72a -8.7338 84a -0.7861 1.2
72a -8.7338 86a -0.5062 3.49
73a -8.4867 86a -0.5062 1.12
76a -7.3793 90a 0.5303 4.26
76a -7.3793 92a 0.7046 2.32
77a -6.8103 94a 0.9933 5.48
77a -6.8103 96a 1.1298 2.07
78a -6.7888 92a 0.7046 3.29

101 singlet∆E (eV): 7.28Osc. strength : 2.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 85a -0.6659 4.15
72a -8.7338 86a -0.5062 4.5
73a -8.4867 86a -0.5062 3.63
75a -7.6836 89a 0.3335 4.11
76a -7.3793 90a 0.5303 7.57
76a -7.3793 96a 1.1298 1.22
78a -6.7888 94a 0.9933 10.32
78a -6.7888 95a 1.1051 2.05
79a -6.7622 94a 0.9933 3.05
79a -6.7622 95a 1.1051 1.83

102 singlet∆E (eV): 7.30Osc. strength : 6.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 82a -1.1418 1.61
71a -8.9530 84a -0.7861 1.12
72a -8.7338 84a -0.7861 1.62
73a -8.4867 86a -0.5062 14.19
75a -7.6836 89a 0.3335 36.48
75a -7.6836 90a 0.5303 5.17
75a -7.6836 92a 0.7046 1.2
76a -7.3793 90a 0.5303 1.18
76a -7.3793 93a 0.8989 2.07
77a -6.8103 94a 0.9933 4.79

103 singlet∆E (eV): 7.30Osc. strength : 8.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.7338 84a -0.7861 1.57
72a -8.7338 85a -0.6659 2.94
73a -8.4867 86a -0.5062 55.7
74a -8.4167 86a -0.5062 2.12
77a -6.8103 92a 0.7046 1.35
77a -6.8103 94a 0.9933 5.9
77a -6.8103 95a 1.1051 1.19
77a -6.8103 96a 1.1298 2.08
78a -6.7888 94a 0.9933 6.1
78a -6.7888 96a 1.1298 3.58

104 singlet∆E (eV): 7.32Osc. strength : 2.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.7338 85a -0.6659 2.4
73a -8.4867 86a -0.5062 9.49
75a -7.6836 89a 0.3335 21.15
75a -7.6836 90a 0.5303 2.19
76a -7.3793 90a 0.5303 1.32
76a -7.3793 93a 0.8989 1.34
77a -6.8103 94a 0.9933 11.68
77a -6.8103 95a 1.1051 1.38
77a -6.8103 96a 1.1298 4.28
78a -6.7888 96a 1.1298 3.31

105 singlet∆E (eV): 7.34Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 84a -0.7861 10.61
75a -7.6836 89a 0.3335 1.79
76a -7.3793 92a 0.7046 4.62
77a -6.8103 94a 0.9933 13.05
77a -6.8103 96a 1.1298 3.61
78a -6.7888 94a 0.9933 3.82
78a -6.7888 96a 1.1298 2.67
79a -6.7622 95a 1.1051 2.87
79a -6.7622 96a 1.1298 1.28
79a -6.7622 98a 1.4978 1.42

106 singlet∆E (eV): 7.34Osc. strength : 3.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 84a -0.7861 34.61
76a -7.3793 90a 0.5303 1.72
76a -7.3793 92a 0.7046 14.43
77a -6.8103 94a 0.9933 9.9
77a -6.8103 96a 1.1298 3.02
78a -6.7888 94a 0.9933 2.26
78a -6.7888 96a 1.1298 1.31
80a -6.3521 99a 1.6804 12.1
80a -6.3521 101a 1.7889 1.58

107 singlet∆E (eV): 7.36Osc. strength : 3.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 84a -0.7861 1.06
73a -8.4867 86a -0.5062 1.63
75a -7.6836 87a 0.0837 2.31
75a -7.6836 89a 0.3335 2.12
76a -7.3793 91a 0.6667 8.85
77a -6.8103 94a 0.9933 5.86
77a -6.8103 96a 1.1298 1.49
78a -6.7888 95a 1.1051 3.1
78a -6.7888 97a 1.3005 6.29
79a -6.7622 95a 1.1051 1.99

108 singlet∆E (eV): 7.38Osc. strength : 5.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 84a -0.7861 36.83
71a -8.9530 85a -0.6659 1.02
75a -7.6836 88a 0.0950 1.07
75a -7.6836 93a 0.8989 1.32
76a -7.3793 90a 0.5303 1.02
76a -7.3793 92a 0.7046 33.62
78a -6.7888 94a 0.9933 2.97
79a -6.7622 94a 0.9933 2.49
80a -6.3521 100a 1.7098 2.14

109 singlet∆E (eV): 7.40Osc. strength : 5.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 84a -0.7861 1.31
75a -7.6836 87a 0.0837 1.49
75a -7.6836 90a 0.5303 1.41
76a -7.3793 91a 0.6667 9.01
77a -6.8103 94a 0.9933 1.2
78a -6.7888 96a 1.1298 1.11
78a -6.7888 97a 1.3005 1.92
78a -6.7888 98a 1.4978 1.17
79a -6.7622 96a 1.1298 2.96
79a -6.7622 97a 1.3005 5.02

110 singlet∆E (eV): 7.41Osc. strength : 6.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.6836 87a 0.0837 2.26
75a -7.6836 90a 0.5303 6.82
76a -7.3793 90a 0.5303 1.23
76a -7.3793 91a 0.6667 8.27
76a -7.3793 92a 0.7046 7.2
78a -6.7888 96a 1.1298 2.26
79a -6.7622 96a 1.1298 5.46
80a -6.3521 99a 1.6804 2.06
80a -6.3521 100a 1.7098 48.42
80a -6.3521 102a 1.8655 1.06

111 singlet∆E (eV): 7.43Osc. strength : 6.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.6836 87a 0.0837 1.72
75a -7.6836 90a 0.5303 1.55
75a -7.6836 92a 0.7046 1.05
76a -7.3793 91a 0.6667 12.16
77a -6.8103 91a 0.6667 3.13
77a -6.8103 93a 0.8989 2.12
77a -6.8103 96a 1.1298 6.24
77a -6.8103 97a 1.3005 5.65
77a -6.8103 98a 1.4978 2.23
77a -6.8103 99a 1.6804 4.76

112 singlet∆E (eV): 7.44Osc. strength : 8.33E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.6836 87a 0.0837 1.63
75a -7.6836 89a 0.3335 2.51
75a -7.6836 90a 0.5303 7.66
76a -7.3793 91a 0.6667 8.82
77a -6.8103 91a 0.6667 1.46
77a -6.8103 92a 0.7046 1.07
77a -6.8103 95a 1.1051 3.98
77a -6.8103 96a 1.1298 7.52
77a -6.8103 97a 1.3005 25.55
77a -6.8103 98a 1.4978 1.86

113 singlet∆E (eV): 7.44Osc. strength : 1.35E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.6836 89a 0.3335 4.58
75a -7.6836 90a 0.5303 50.11
76a -7.3793 88a 0.0950 1.55
76a -7.3793 91a 0.6667 14.57
76a -7.3793 94a 0.9933 3.02
77a -6.8103 97a 1.3005 2.5
79a -6.7622 97a 1.3005 1.4
80a -6.3521 100a 1.7098 2.51
80a -6.3521 101a 1.7889 1.38
80a -6.3521 102a 1.8655 1.53

114 singlet∆E (eV): 7.45Osc. strength : 4.87E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -7.3793 91a 0.6667 11.96
77a -6.8103 95a 1.1051 3.01
77a -6.8103 97a 1.3005 7.92
78a -6.7888 91a 0.6667 1.68
78a -6.7888 93a 0.8989 1.46
78a -6.7888 95a 1.1051 4.7
78a -6.7888 96a 1.1298 1.61
78a -6.7888 97a 1.3005 35.28
78a -6.7888 98a 1.4978 1.2
78a -6.7888 99a 1.6804 3.53

115 singlet∆E (eV): 7.47Osc. strength : 6.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.8103 95a 1.1051 1.63
77a -6.8103 96a 1.1298 2.88
77a -6.8103 97a 1.3005 8.09
77a -6.8103 98a 1.4978 1.57
78a -6.7888 94a 0.9933 1.47
78a -6.7888 95a 1.1051 8.18
78a -6.7888 96a 1.1298 13.45
78a -6.7888 97a 1.3005 5.64
78a -6.7888 98a 1.4978 12.06
79a -6.7622 94a 0.9933 1.26

116 singlet∆E (eV): 7.50Osc. strength : 4.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.6836 90a 0.5303 3.55
75a -7.6836 92a 0.7046 26.13
76a -7.3793 91a 0.6667 3.44
76a -7.3793 93a 0.8989 15.33
76a -7.3793 94a 0.9933 4.05
77a -6.8103 97a 1.3005 1.21
77a -6.8103 98a 1.4978 1.54
79a -6.7622 97a 1.3005 1.29
79a -6.7622 102a 1.8655 1.6
80a -6.3521 100a 1.7098 3.12

117 singlet∆E (eV): 7.51Osc. strength : 6.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.8103 91a 0.6667 2.34
77a -6.8103 94a 0.9933 2.03
77a -6.8103 96a 1.1298 19.9
77a -6.8103 97a 1.3005 16.53
77a -6.8103 98a 1.4978 31.48
78a -6.7888 95a 1.1051 1.12
78a -6.7888 97a 1.3005 1.37
79a -6.7622 97a 1.3005 2.29
79a -6.7622 98a 1.4978 3.37
80a -6.3521 102a 1.8655 2.62

118 singlet∆E (eV): 7.53Osc. strength : 8.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.6836 91a 0.6667 1.19
75a -7.6836 92a 0.7046 12.99
76a -7.3793 93a 0.8989 11.29
76a -7.3793 94a 0.9933 2.22
78a -6.7888 95a 1.1051 1.35
79a -6.7622 95a 1.1051 2.13
79a -6.7622 98a 1.4978 1.12
80a -6.3521 101a 1.7889 1.99
80a -6.3521 102a 1.8655 52

119 singlet∆E (eV): 7.55Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.6836 91a 0.6667 1.65
76a -7.3793 92a 0.7046 1.39
76a -7.3793 95a 1.1051 3.98
77a -6.8103 97a 1.3005 1.14
78a -6.7888 96a 1.1298 1.54
78a -6.7888 98a 1.4978 25.4
79a -6.7622 98a 1.4978 29.64
80a -6.3521 100a 1.7098 1.85
80a -6.3521 101a 1.7889 4.54
80a -6.3521 104a 2.0155 7.12

120 singlet∆E (eV): 7.61Osc. strength : 4.51E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.8103 95a 1.1051 6.24
77a -6.8103 98a 1.4978 4.93
78a -6.7888 94a 0.9933 4.1
78a -6.7888 95a 1.1051 19.27
78a -6.7888 96a 1.1298 1.04
78a -6.7888 98a 1.4978 20.1
78a -6.7888 99a 1.6804 3.41
78a -6.7888 100a 1.7098 1.05
79a -6.7622 94a 0.9933 2.5
79a -6.7622 95a 1.1051 11.24

121 singlet∆E (eV): 7.62Osc. strength : 8.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 85a -0.6659 1.38
72a -8.7338 86a -0.5062 1.01
75a -7.6836 91a 0.6667 28.32
75a -7.6836 92a 0.7046 1.18
76a -7.3793 97a 1.3005 2.21
78a -6.7888 97a 1.3005 1.87
78a -6.7888 98a 1.4978 1.05
79a -6.7622 97a 1.3005 2.78
79a -6.7622 98a 1.4978 2.5
80a -6.3521 99a 1.6804 2.14

122 singlet∆E (eV): 7.63Osc. strength : 9.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 85a -0.6659 1.03
75a -7.6836 91a 0.6667 37.75
76a -7.3793 87a 0.0837 1.25
76a -7.3793 94a 0.9933 1.45
76a -7.3793 97a 1.3005 2.23
78a -6.7888 97a 1.3005 1.45
79a -6.7622 97a 1.3005 1.4
79a -6.7622 99a 1.6804 1.29
80a -6.3521 103a 1.9443 22.13
80a -6.3521 104a 2.0155 13.93

123 singlet∆E (eV): 7.64Osc. strength : 9.04E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.8103 94a 0.9933 4.77
77a -6.8103 95a 1.1051 19.35
77a -6.8103 96a 1.1298 22.41
77a -6.8103 97a 1.3005 2.97
77a -6.8103 98a 1.4978 24.66
77a -6.8103 99a 1.6804 1.36
77a -6.8103 101a 1.7889 3.68
78a -6.7888 95a 1.1051 2.45
78a -6.7888 96a 1.1298 2.1
78a -6.7888 98a 1.4978 2.09

124 singlet∆E (eV): 7.64Osc. strength : 1.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 85a -0.6659 33.96
71a -8.9530 86a -0.5062 5.68
72a -8.7338 85a -0.6659 7.4
72a -8.7338 86a -0.5062 30.04
72a -8.7338 87a 0.0837 1.72
74a -8.4167 88a 0.0950 2.99
76a -7.3793 93a 0.8989 2.69
80a -6.3521 103a 1.9443 1.03

125 singlet∆E (eV): 7.66Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.6836 91a 0.6667 3.62
75a -7.6836 92a 0.7046 1.54
78a -6.7888 97a 1.3005 1.85
78a -6.7888 98a 1.4978 5.17
78a -6.7888 99a 1.6804 1.75
79a -6.7622 97a 1.3005 2.46
79a -6.7622 98a 1.4978 2.22
79a -6.7622 99a 1.6804 3.15
80a -6.3521 99a 1.6804 2.29
80a -6.3521 103a 1.9443 9.97

126 singlet∆E (eV): 7.68Osc. strength : 4.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.4867 87a 0.0837 6.67
73a -8.4867 88a 0.0950 18.84
74a -8.4167 85a -0.6659 2.4
74a -8.4167 87a 0.0837 31.67
74a -8.4167 89a 0.3335 1.42
75a -7.6836 89a 0.3335 1.82
75a -7.6836 92a 0.7046 2.93
76a -7.3793 93a 0.8989 14.45
76a -7.3793 94a 0.9933 3.79
80a -6.3521 104a 2.0155 1.25

127 singlet∆E (eV): 7.69Osc. strength : 5.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 85a -0.6659 3.71
72a -8.7338 86a -0.5062 3.25
72a -8.7338 87a 0.0837 1.07
73a -8.4867 87a 0.0837 2.44
73a -8.4867 88a 0.0950 2.71
74a -8.4167 87a 0.0837 24.72
75a -7.6836 89a 0.3335 2.97
75a -7.6836 92a 0.7046 6.02
76a -7.3793 93a 0.8989 26
76a -7.3793 94a 0.9933 11.07

128 singlet∆E (eV): 7.69Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 85a -0.6659 1.25
71a -8.9530 86a -0.5062 1.2
73a -8.4867 85a -0.6659 4.52
73a -8.4867 87a 0.0837 19.27
73a -8.4867 89a 0.3335 2.4
73a -8.4867 92a 0.7046 1.03
74a -8.4167 87a 0.0837 3.32
74a -8.4167 88a 0.0950 49.05
75a -7.6836 91a 0.6667 1.86
80a -6.3521 105a 2.1954 1.67

129 singlet∆E (eV): 7.74Osc. strength : 3.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.9971 82a -1.1418 4.39
71a -8.9530 86a -0.5062 2.21
76a -7.3793 92a 0.7046 1
78a -6.7888 99a 1.6804 10.02
79a -6.7622 99a 1.6804 49.41
79a -6.7622 101a 1.7889 4.39
80a -6.3521 103a 1.9443 1.46
80a -6.3521 104a 2.0155 3.8

130 singlet∆E (eV): 7.74Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.9971 81a -1.3158 4.97
70a -9.9971 82a -1.1418 63.49
70a -9.9971 83a -1.0746 13.71
79a -6.7622 99a 1.6804 3.81
79a -6.7622 101a 1.7889 1.47
80a -6.3521 105a 2.1954 2.45

131 singlet∆E (eV): 7.75Osc. strength : 1.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 85a -0.6659 4.39
71a -8.9530 86a -0.5062 56.99
72a -8.7338 85a -0.6659 7.59
72a -8.7338 86a -0.5062 4.29
72a -8.7338 87a 0.0837 2.72
72a -8.7338 90a 0.5303 1.22
74a -8.4167 87a 0.0837 1.03
76a -7.3793 93a 0.8989 2.18
76a -7.3793 94a 0.9933 1.87
79a -6.7622 99a 1.6804 2.25

132 singlet∆E (eV): 7.76Osc. strength : 1.25E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.9971 82a -1.1418 2.5
70a -9.9971 83a -1.0746 2.07
71a -8.9530 86a -0.5062 2.09
76a -7.3793 93a 0.8989 1.3
77a -6.8103 102a 1.8655 1.73
78a -6.7888 98a 1.4978 1.85
78a -6.7888 101a 1.7889 1.13
78a -6.7888 102a 1.8655 1.21
80a -6.3521 100a 1.7098 1.58
80a -6.3521 105a 2.1954 51.76

133 singlet∆E (eV): 7.78Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.9971 82a -1.1418 1.35
74a -8.4167 87a 0.0837 1.12
75a -7.6836 92a 0.7046 2.44
75a -7.6836 95a 1.1051 2.8
76a -7.3793 94a 0.9933 10.09
76a -7.3793 96a 1.1298 7.53
77a -6.8103 97a 1.3005 1.91
77a -6.8103 99a 1.6804 2.11
78a -6.7888 97a 1.3005 1.77
78a -6.7888 98a 1.4978 1.84

134 singlet∆E (eV): 7.78Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.9971 81a -1.3158 2.14
74a -8.4167 87a 0.0837 1.55
75a -7.6836 92a 0.7046 3.54
75a -7.6836 95a 1.1051 2.51
75a -7.6836 96a 1.1298 1.17
76a -7.3793 94a 0.9933 13.08
76a -7.3793 95a 1.1051 3.7
76a -7.3793 96a 1.1298 8.74
77a -6.8103 97a 1.3005 2.2
78a -6.7888 95a 1.1051 1.11

135 singlet∆E (eV): 7.79Osc. strength : 2.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.9971 81a -1.3158 64.38
70a -9.9971 82a -1.1418 2.26
70a -9.9971 83a -1.0746 1.89
70a -9.9971 84a -0.7861 2.18
73a -8.4867 87a 0.0837 1.27
73a -8.4867 88a 0.0950 5.72
74a -8.4167 87a 0.0837 4.03
74a -8.4167 88a 0.0950 1.39
74a -8.4167 89a 0.3335 2.66
78a -6.7888 101a 1.7889 1.48

136 singlet∆E (eV): 7.79Osc. strength : 8.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -7.3793 94a 0.9933 1.84
77a -6.8103 97a 1.3005 5.82
77a -6.8103 98a 1.4978 1.23
77a -6.8103 99a 1.6804 62.53
77a -6.8103 101a 1.7889 2.96
77a -6.8103 103a 1.9443 1.93
78a -6.7888 97a 1.3005 2.3
79a -6.7622 97a 1.3005 1.01

137 singlet∆E (eV): 7.81Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.9971 81a -1.3158 5.38
73a -8.4867 88a 0.0950 1.43
74a -8.4167 87a 0.0837 1.52
75a -7.6836 91a 0.6667 4.38
75a -7.6836 92a 0.7046 3.42
75a -7.6836 94a 0.9933 2.66
75a -7.6836 95a 1.1051 2.95
75a -7.6836 96a 1.1298 1.72
76a -7.3793 93a 0.8989 2.14
76a -7.3793 94a 0.9933 8

138 singlet∆E (eV): 7.81Osc. strength : 2.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.9971 81a -1.3158 8.63
73a -8.4867 87a 0.0837 5.33
73a -8.4867 88a 0.0950 17.53
74a -8.4167 87a 0.0837 14.71
74a -8.4167 88a 0.0950 2.13
74a -8.4167 89a 0.3335 6.15
74a -8.4167 92a 0.7046 1.24
75a -7.6836 90a 0.5303 1.61
75a -7.6836 92a 0.7046 11.97
76a -7.3793 93a 0.8989 3.68

139 singlet∆E (eV): 7.82Osc. strength : 7.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.9971 81a -1.3158 2.07
73a -8.4867 87a 0.0837 3.43
75a -7.6836 90a 0.5303 2.94
75a -7.6836 92a 0.7046 6.67
75a -7.6836 93a 0.8989 5.27
75a -7.6836 94a 0.9933 1.19
75a -7.6836 95a 1.1051 1.7
75a -7.6836 96a 1.1298 1.24
76a -7.3793 93a 0.8989 2.51
76a -7.3793 94a 0.9933 5.63

140 singlet∆E (eV): 7.84Osc. strength : 5.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.4867 87a 0.0837 7.15
74a -8.4167 87a 0.0837 4.6
74a -8.4167 88a 0.0950 2.58
75a -7.6836 90a 0.5303 1.14
75a -7.6836 96a 1.1298 1.38
76a -7.3793 94a 0.9933 2.56
76a -7.3793 96a 1.1298 14.17
78a -6.7888 99a 1.6804 1.13
78a -6.7888 100a 1.7098 1.43
78a -6.7888 101a 1.7889 2.23

141 singlet∆E (eV): 7.85Osc. strength : 2.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.4867 87a 0.0837 37.51
73a -8.4867 88a 0.0950 17.86
73a -8.4867 89a 0.3335 4.22
73a -8.4867 92a 0.7046 2
74a -8.4167 88a 0.0950 11.89
74a -8.4167 89a 0.3335 2.78
75a -7.6836 93a 0.8989 2.11
76a -7.3793 96a 1.1298 2.16
78a -6.7888 100a 1.7098 1.36
79a -6.7622 102a 1.8655 1.29

142 singlet∆E (eV): 7.87Osc. strength : 2.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -8.4167 88a 0.0950 1.21
76a -7.3793 94a 0.9933 2.29
76a -7.3793 95a 1.1051 2.2
76a -7.3793 96a 1.1298 6.8
77a -6.8103 100a 1.7098 2.92
77a -6.8103 102a 1.8655 5.93
78a -6.7888 98a 1.4978 1.54
78a -6.7888 100a 1.7098 4.48
78a -6.7888 101a 1.7889 2.3
78a -6.7888 102a 1.8655 1.42

143 singlet∆E (eV): 7.88Osc. strength : 2.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.4867 87a 0.0837 3.61
75a -7.6836 94a 0.9933 1
76a -7.3793 95a 1.1051 2.88
77a -6.8103 100a 1.7098 1.08
77a -6.8103 101a 1.7889 1.1
77a -6.8103 102a 1.8655 5.41
77a -6.8103 103a 1.9443 1.3
77a -6.8103 104a 2.0155 1.52
78a -6.7888 99a 1.6804 1.05
78a -6.7888 100a 1.7098 19.47

144 singlet∆E (eV): 7.89Osc. strength : 2.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.6836 93a 0.8989 9.72
76a -7.3793 96a 1.1298 1.74
76a -7.3793 97a 1.3005 1.44
77a -6.8103 98a 1.4978 2.44
77a -6.8103 101a 1.7889 4.87
77a -6.8103 102a 1.8655 37.26
77a -6.8103 103a 1.9443 1.31
77a -6.8103 106a 2.2357 1.48
77a -6.8103 112a 2.6688 1.16
78a -6.7888 100a 1.7098 1.7

145 singlet∆E (eV): 7.90Osc. strength : 4.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.4867 88a 0.0950 2.24
75a -7.6836 93a 0.8989 11.83
75a -7.6836 94a 0.9933 1.04
76a -7.3793 96a 1.1298 13.71
76a -7.3793 97a 1.3005 1.04
78a -6.7888 100a 1.7098 18.25
79a -6.7622 100a 1.7098 18.05
79a -6.7622 101a 1.7889 13.06
80a -6.3521 106a 2.2357 4.98

146 singlet∆E (eV): 7.90Osc. strength : 6.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.6836 93a 0.8989 39.79
75a -7.6836 94a 0.9933 3.73
76a -7.3793 95a 1.1051 5.87
76a -7.3793 96a 1.1298 3.1
76a -7.3793 97a 1.3005 3.15
77a -6.8103 102a 1.8655 7.88
78a -6.7888 100a 1.7098 4.16
78a -6.7888 102a 1.8655 1.28
79a -6.7622 100a 1.7098 1.46
79a -6.7622 103a 1.9443 1.21

147 singlet∆E (eV): 7.93Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.6836 93a 0.8989 1.38
77a -6.8103 98a 1.4978 4.91
77a -6.8103 99a 1.6804 2.54
77a -6.8103 100a 1.7098 1.33
77a -6.8103 101a 1.7889 51.56
77a -6.8103 102a 1.8655 3.5
77a -6.8103 106a 2.2357 1.68
77a -6.8103 107a 2.3196 1.15
77a -6.8103 109a 2.4932 1.35
78a -6.7888 101a 1.7889 12.44

148 singlet∆E (eV): 7.95Osc. strength : 1.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.7338 87a 0.0837 1.27
72a -8.7338 88a 0.0950 1.08
75a -7.6836 91a 0.6667 1.15
76a -7.3793 96a 1.1298 1.71
76a -7.3793 97a 1.3005 3.03
78a -6.7888 100a 1.7098 1.06
78a -6.7888 102a 1.8655 3.6
78a -6.7888 103a 1.9443 1.83
79a -6.7622 98a 1.4978 1.69
79a -6.7622 100a 1.7098 1.72

149 singlet∆E (eV): 7.97Osc. strength : 6.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 87a 0.0837 1.92
71a -8.9530 89a 0.3335 3.13
72a -8.7338 87a 0.0837 1.09
72a -8.7338 88a 0.0950 19.93
73a -8.4867 89a 0.3335 3.02
75a -7.6836 91a 0.6667 1.5
75a -7.6836 93a 0.8989 6.39
75a -7.6836 94a 0.9933 16.78
75a -7.6836 96a 1.1298 2.74
76a -7.3793 90a 0.5303 1.24

150 singlet∆E (eV): 7.98Osc. strength : 6.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.8103 99a 1.6804 1.72
77a -6.8103 101a 1.7889 15.45
78a -6.7888 97a 1.3005 1.09
78a -6.7888 98a 1.4978 3.37
78a -6.7888 99a 1.6804 3.91
78a -6.7888 100a 1.7098 7.55
78a -6.7888 101a 1.7889 32.32
78a -6.7888 109a 2.4932 1.22
79a -6.7622 98a 1.4978 1.85
79a -6.7622 99a 1.6804 1.15

151 singlet∆E (eV): 7.99Osc. strength : 4.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.7338 87a 0.0837 3.26
72a -8.7338 88a 0.0950 4.68
74a -8.4167 89a 0.3335 1.18
75a -7.6836 93a 0.8989 3.42
75a -7.6836 94a 0.9933 1.67
75a -7.6836 96a 1.1298 1.8
76a -7.3793 97a 1.3005 4.69
76a -7.3793 98a 1.4978 1.18
77a -6.8103 97a 1.3005 1.72
77a -6.8103 100a 1.7098 27.86

152 singlet∆E (eV): 8.00Osc. strength : 2.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.7338 87a 0.0837 1.59
72a -8.7338 88a 0.0950 2.57
75a -7.6836 93a 0.8989 1.91
75a -7.6836 96a 1.1298 1.04
76a -7.3793 97a 1.3005 7.97
76a -7.3793 98a 1.4978 1.42
77a -6.8103 97a 1.3005 1.58
77a -6.8103 100a 1.7098 33.36
77a -6.8103 102a 1.8655 1.07
77a -6.8103 105a 2.1954 1.31

153 singlet∆E (eV): 8.01Osc. strength : 1.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.7338 87a 0.0837 8.33
72a -8.7338 88a 0.0950 5.8
72a -8.7338 89a 0.3335 1.23
74a -8.4167 89a 0.3335 6.14
75a -7.6836 94a 0.9933 1.56
78a -6.7888 101a 1.7889 1.01
78a -6.7888 102a 1.8655 5.06
78a -6.7888 104a 2.0155 1.28
79a -6.7622 100a 1.7098 5.02
79a -6.7622 102a 1.8655 9.85

154 singlet∆E (eV): 8.02Osc. strength : 2.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 86a -0.5062 3.14
71a -8.9530 88a 0.0950 5.14
72a -8.7338 87a 0.0837 16.44
72a -8.7338 88a 0.0950 5.42
72a -8.7338 89a 0.3335 2.34
73a -8.4867 88a 0.0950 3.78
73a -8.4867 89a 0.3335 1.07
74a -8.4167 89a 0.3335 23.41
74a -8.4167 90a 0.5303 1.28
74a -8.4167 92a 0.7046 1.9

155 singlet∆E (eV): 8.05Osc. strength : 1.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 86a -0.5062 1.65
72a -8.7338 87a 0.0837 16.15
72a -8.7338 89a 0.3335 1.26
73a -8.4867 88a 0.0950 3.72
74a -8.4167 89a 0.3335 26.25
74a -8.4167 90a 0.5303 2.23
74a -8.4167 92a 0.7046 4.39
75a -7.6836 95a 1.1051 1.1
76a -7.3793 97a 1.3005 2.33
76a -7.3793 98a 1.4978 8.52

156 singlet∆E (eV): 8.05Osc. strength : 2.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.4737 81a -1.3158 1.12
69a -10.4737 82a -1.1418 1.23
70a -9.9971 81a -1.3158 1.59
70a -9.9971 82a -1.1418 7.85
70a -9.9971 83a -1.0746 30.92
70a -9.9971 84a -0.7861 4.24
76a -7.3793 97a 1.3005 1.56
77a -6.8103 100a 1.7098 4.61
77a -6.8103 103a 1.9443 1.92
77a -6.8103 104a 2.0155 1.4

157 singlet∆E (eV): 8.06Osc. strength : 2.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.9971 83a -1.0746 1.84
71a -8.9530 88a 0.0950 1.74
72a -8.7338 87a 0.0837 11.23
72a -8.7338 88a 0.0950 1.36
73a -8.4867 89a 0.3335 2.34
74a -8.4167 89a 0.3335 4.7
74a -8.4167 90a 0.5303 1.34
74a -8.4167 92a 0.7046 1.04
75a -7.6836 95a 1.1051 1.01
76a -7.3793 98a 1.4978 4.38

158 singlet∆E (eV): 8.07Osc. strength : 3.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.9971 82a -1.1418 3.89
70a -9.9971 83a -1.0746 15.95
70a -9.9971 84a -0.7861 3.64
72a -8.7338 88a 0.0950 2.93
73a -8.4867 89a 0.3335 7.41
75a -7.6836 94a 0.9933 6.34
75a -7.6836 96a 1.1298 1.83
77a -6.8103 100a 1.7098 3
77a -6.8103 103a 1.9443 1.63
78a -6.7888 100a 1.7098 5.5

159 singlet∆E (eV): 8.07Osc. strength : 4.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.9971 82a -1.1418 1.34
70a -9.9971 83a -1.0746 5.87
70a -9.9971 84a -0.7861 6.46
72a -8.7338 87a 0.0837 2.43
72a -8.7338 88a 0.0950 7.93
73a -8.4867 89a 0.3335 1.61
74a -8.4167 89a 0.3335 2.17
75a -7.6836 94a 0.9933 14.51
75a -7.6836 96a 1.1298 2.77
76a -7.3793 95a 1.1051 1.48

160 singlet∆E (eV): 8.07Osc. strength : 6.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.9971 84a -0.7861 1.86
72a -8.7338 88a 0.0950 2.67
73a -8.4867 89a 0.3335 5.16
75a -7.6836 94a 0.9933 1.09
76a -7.3793 97a 1.3005 1.43
77a -6.8103 102a 1.8655 5.69
78a -6.7888 102a 1.8655 10.1
78a -6.7888 104a 2.0155 6.59
78a -6.7888 107a 2.3196 1.27
78a -6.7888 108a 2.4279 1.48

161 singlet∆E (eV): 8.08Osc. strength : 5.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.7338 87a 0.0837 1.71
72a -8.7338 88a 0.0950 11.43
75a -7.6836 94a 0.9933 10.6
75a -7.6836 96a 1.1298 6.14
76a -7.3793 97a 1.3005 27.04
78a -6.7888 102a 1.8655 8.95
78a -6.7888 103a 1.9443 7.05
78a -6.7888 104a 2.0155 1.68
79a -6.7622 103a 1.9443 1.13
80a -6.3521 108a 2.4279 3.71

162 singlet∆E (eV): 8.10Osc. strength : 6.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.4737 82a -1.1418 4.98
69a -10.4737 83a -1.0746 2.59
70a -9.9971 81a -1.3158 1.37
70a -9.9971 82a -1.1418 1.91
70a -9.9971 83a -1.0746 7.8
70a -9.9971 84a -0.7861 37.19
72a -8.7338 88a 0.0950 4.02
73a -8.4867 89a 0.3335 12.9
73a -8.4867 92a 0.7046 1.06
76a -7.3793 97a 1.3005 4.66

163 singlet∆E (eV): 8.10Osc. strength : 4.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.4737 82a -1.1418 1.92
70a -9.9971 82a -1.1418 1.98
70a -9.9971 83a -1.0746 4.07
70a -9.9971 84a -0.7861 11.31
72a -8.7338 88a 0.0950 2.92
73a -8.4867 89a 0.3335 36.76
73a -8.4867 90a 0.5303 3.2
73a -8.4867 92a 0.7046 3.31
74a -8.4167 88a 0.0950 2.17
74a -8.4167 93a 0.8989 1.21

164 singlet∆E (eV): 8.11Osc. strength : 2.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.4737 82a -1.1418 1.21
70a -9.9971 83a -1.0746 3.56
70a -9.9971 84a -0.7861 5.37
72a -8.7338 88a 0.0950 1.59
74a -8.4167 90a 0.5303 1.23
75a -7.6836 94a 0.9933 1.78
75a -7.6836 95a 1.1051 1.54
76a -7.3793 97a 1.3005 3
76a -7.3793 98a 1.4978 7.83
78a -6.7888 103a 1.9443 2.54

165 singlet∆E (eV): 8.14Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -7.3793 98a 1.4978 4.17
77a -6.8103 102a 1.8655 1.86
78a -6.7888 100a 1.7098 1.41
78a -6.7888 102a 1.8655 1.93
78a -6.7888 103a 1.9443 16.74
78a -6.7888 104a 2.0155 14.65
79a -6.7622 102a 1.8655 2.87
79a -6.7622 103a 1.9443 6.85
79a -6.7622 104a 2.0155 8.05
79a -6.7622 105a 2.1954 2.21

166 singlet∆E (eV): 8.14Osc. strength : 3.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.7338 87a 0.0837 2.15
75a -7.6836 95a 1.1051 3.66
76a -7.3793 98a 1.4978 14.92
77a -6.8103 102a 1.8655 1.16
78a -6.7888 102a 1.8655 10.48
78a -6.7888 103a 1.9443 1.89
78a -6.7888 104a 2.0155 5.85
78a -6.7888 105a 2.1954 3.62
78a -6.7888 107a 2.3196 1.19
79a -6.7622 106a 2.2357 2.47

167 singlet∆E (eV): 8.15Osc. strength : 2.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 88a 0.0950 1.03
74a -8.4167 90a 0.5303 1
75a -7.6836 95a 1.1051 1.69
76a -7.3793 98a 1.4978 2.2
76a -7.3793 99a 1.6804 1.57
77a -6.8103 97a 1.3005 1.52
77a -6.8103 101a 1.7889 1.95
77a -6.8103 102a 1.8655 1.41
77a -6.8103 103a 1.9443 37.48
77a -6.8103 104a 2.0155 6.95

168 singlet∆E (eV): 8.16Osc. strength : 5.42E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.9971 84a -0.7861 1.9
71a -8.9530 88a 0.0950 18.3
72a -8.7338 87a 0.0837 5.81
72a -8.7338 89a 0.3335 11.6
72a -8.7338 90a 0.5303 2.05
74a -8.4167 90a 0.5303 32.86
74a -8.4167 92a 0.7046 3.66
75a -7.6836 97a 1.3005 3.07
80a -6.3521 108a 2.4279 2.33

169 singlet∆E (eV): 8.17Osc. strength : 1.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 88a 0.0950 1.97
72a -8.7338 89a 0.3335 1.86
75a -7.6836 95a 1.1051 1.89
75a -7.6836 97a 1.3005 2.08
76a -7.3793 99a 1.6804 1.79
77a -6.8103 100a 1.7098 1.11
77a -6.8103 103a 1.9443 15.44
77a -6.8103 104a 2.0155 4.57
77a -6.8103 105a 2.1954 1.5
78a -6.7888 105a 2.1954 3.37

170 singlet∆E (eV): 8.18Osc. strength : 4.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -8.4167 90a 0.5303 1.43
75a -7.6836 95a 1.1051 5.92
75a -7.6836 97a 1.3005 5.7
76a -7.3793 98a 1.4978 4.3
78a -6.7888 103a 1.9443 5.6
78a -6.7888 104a 2.0155 3.26
79a -6.7622 103a 1.9443 2.35
79a -6.7622 104a 2.0155 9.33
79a -6.7622 111a 2.6521 1.15
80a -6.3521 107a 2.3196 1.14

171 singlet∆E (eV): 8.19Osc. strength : 7.09E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.4737 82a -1.1418 1.58
71a -8.9530 87a 0.0837 1.17
71a -8.9530 88a 0.0950 12.25
72a -8.7338 87a 0.0837 3.72
72a -8.7338 89a 0.3335 12.67
72a -8.7338 90a 0.5303 1.47
73a -8.4867 93a 0.8989 1.09
74a -8.4167 89a 0.3335 3.51
74a -8.4167 90a 0.5303 34.46
75a -7.6836 97a 1.3005 1.25

172 singlet∆E (eV): 8.20Osc. strength : 2.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.4737 81a -1.3158 6.91
69a -10.4737 82a -1.1418 7.97
70a -9.9971 84a -0.7861 2.99
71a -8.9530 87a 0.0837 7.04
71a -8.9530 88a 0.0950 2.72
72a -8.7338 89a 0.3335 1.38
72a -8.7338 91a 0.6667 1.11
73a -8.4867 90a 0.5303 20.6
74a -8.4167 90a 0.5303 1.99
74a -8.4167 91a 0.6667 1.96

173 singlet∆E (eV): 8.21Osc. strength : 6.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.4737 81a -1.3158 1.94
69a -10.4737 82a -1.1418 33.1
69a -10.4737 83a -1.0746 6.28
70a -9.9971 84a -0.7861 7.4
71a -8.9530 87a 0.0837 3.59
73a -8.4867 90a 0.5303 14.84
74a -8.4167 91a 0.6667 1.25
75a -7.6836 96a 1.1298 4.54
75a -7.6836 97a 1.3005 1.48
75a -7.6836 98a 1.4978 1.26

174 singlet∆E (eV): 8.22Osc. strength : 4.60E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.4737 81a -1.3158 4.97
69a -10.4737 82a -1.1418 2.21
69a -10.4737 83a -1.0746 1.2
71a -8.9530 87a 0.0837 1.72
74a -8.4167 90a 0.5303 1.02
75a -7.6836 95a 1.1051 4.15
75a -7.6836 97a 1.3005 7.9
76a -7.3793 98a 1.4978 1.56
77a -6.8103 105a 2.1954 7.41
78a -6.7888 104a 2.0155 8.44

175 singlet∆E (eV): 8.23Osc. strength : 4.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.9971 84a -0.7861 1.18
72a -8.7338 89a 0.3335 1.43
74a -8.4167 91a 0.6667 1.16
75a -7.6836 96a 1.1298 8.04
75a -7.6836 97a 1.3005 22.9
76a -7.3793 98a 1.4978 4.73
76a -7.3793 99a 1.6804 2.16
76a -7.3793 103a 1.9443 1.1
77a -6.8103 100a 1.7098 2.53
77a -6.8103 103a 1.9443 1.92

176 singlet∆E (eV): 8.23Osc. strength : 4.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -10.7088 82a -1.1418 1.2
69a -10.4737 81a -1.3158 15.07
69a -10.4737 82a -1.1418 11.66
69a -10.4737 83a -1.0746 4.3
70a -9.9971 84a -0.7861 2.53
71a -8.9530 87a 0.0837 1.71
73a -8.4867 89a 0.3335 1.46
73a -8.4867 90a 0.5303 15.34
75a -7.6836 94a 0.9933 1.14
75a -7.6836 95a 1.1051 1.58

177 singlet∆E (eV): 8.24Osc. strength : 3.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.4737 81a -1.3158 20.49
71a -8.9530 87a 0.0837 2.88
73a -8.4867 90a 0.5303 2.1
75a -7.6836 95a 1.1051 2.88
75a -7.6836 96a 1.1298 2.28
75a -7.6836 97a 1.3005 3.38
76a -7.3793 95a 1.1051 1.11
76a -7.3793 98a 1.4978 2.32
77a -6.8103 100a 1.7098 1.11
77a -6.8103 103a 1.9443 2.09

178 singlet∆E (eV): 8.24Osc. strength : 1.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.4737 81a -1.3158 11.85
69a -10.4737 82a -1.1418 2.69
71a -8.9530 87a 0.0837 14.2
72a -8.7338 88a 0.0950 1.1
72a -8.7338 91a 0.6667 2.49
75a -7.6836 94a 0.9933 9.81
75a -7.6836 95a 1.1051 9.09
75a -7.6836 96a 1.1298 11.67
75a -7.6836 97a 1.3005 1.42
76a -7.3793 95a 1.1051 7.13

179 singlet∆E (eV): 8.25Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.4737 81a -1.3158 12.52
71a -8.9530 87a 0.0837 28.31
71a -8.9530 90a 0.5303 2.14
72a -8.7338 88a 0.0950 3.52
72a -8.7338 91a 0.6667 3.79
73a -8.4867 90a 0.5303 17.43
73a -8.4867 92a 0.7046 1.39
75a -7.6836 96a 1.1298 4.38
75a -7.6836 98a 1.4978 1.02
78a -6.7888 102a 1.8655 1.14

180 singlet∆E (eV): 8.26Osc. strength : 2.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.4737 81a -1.3158 1.14
69a -10.4737 83a -1.0746 1.3
71a -8.9530 87a 0.0837 1.5
75a -7.6836 94a 0.9933 2.64
75a -7.6836 95a 1.1051 2.43
75a -7.6836 96a 1.1298 4.51
76a -7.3793 99a 1.6804 1.71
76a -7.3793 102a 1.8655 1.21
77a -6.8103 105a 2.1954 4.49
78a -6.7888 102a 1.8655 2.87

181 singlet∆E (eV): 8.27Osc. strength : 1.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.4867 90a 0.5303 1.44
73a -8.4867 92a 0.7046 2.59
77a -6.8103 102a 1.8655 1.08
77a -6.8103 104a 2.0155 1.36
77a -6.8103 105a 2.1954 9.27
78a -6.7888 98a 1.4978 1.02
78a -6.7888 102a 1.8655 4.29
78a -6.7888 105a 2.1954 8.66
78a -6.7888 107a 2.3196 2.1
78a -6.7888 111a 2.6521 1.3

182 singlet∆E (eV): 8.28Osc. strength : 7.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.4737 81a -1.3158 1.24
75a -7.6836 95a 1.1051 2.12
75a -7.6836 96a 1.1298 3.68
76a -7.3793 96a 1.1298 1.51
76a -7.3793 99a 1.6804 10.69
76a -7.3793 101a 1.7889 5.4
77a -6.8103 105a 2.1954 1.05
78a -6.7888 102a 1.8655 2.13
78a -6.7888 103a 1.9443 1.32
78a -6.7888 105a 2.1954 21.25

183 singlet∆E (eV): 8.30Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -8.4167 91a 0.6667 2.11
77a -6.8103 99a 1.6804 2.69
77a -6.8103 103a 1.9443 4.38
77a -6.8103 104a 2.0155 47.42
77a -6.8103 105a 2.1954 11.17
77a -6.8103 107a 2.3196 1.07
77a -6.8103 108a 2.4279 2.28
77a -6.8103 109a 2.4932 2.37
77a -6.8103 111a 2.6521 1.99
77a -6.8103 112a 2.6688 2.01

184 singlet∆E (eV): 8.32Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.7338 89a 0.3335 2.06
72a -8.7338 90a 0.5303 1.08
73a -8.4867 91a 0.6667 4.75
73a -8.4867 92a 0.7046 5.85
74a -8.4167 88a 0.0950 1.56
74a -8.4167 91a 0.6667 46.36
74a -8.4167 92a 0.7046 5.32
75a -7.6836 95a 1.1051 1.77
75a -7.6836 97a 1.3005 1.32
77a -6.8103 104a 2.0155 1.68

185 singlet∆E (eV): 8.33Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 88a 0.0950 2.24
72a -8.7338 89a 0.3335 2.77
72a -8.7338 90a 0.5303 3.5
73a -8.4867 92a 0.7046 2.95
74a -8.4167 91a 0.6667 7.69
74a -8.4167 92a 0.7046 1.23
75a -7.6836 95a 1.1051 21.61
75a -7.6836 96a 1.1298 6.48
75a -7.6836 97a 1.3005 15.64
75a -7.6836 98a 1.4978 1.37

186 singlet∆E (eV): 8.34Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.4867 91a 0.6667 2.68
73a -8.4867 92a 0.7046 4.17
74a -8.4167 90a 0.5303 1.14
74a -8.4167 91a 0.6667 5.91
74a -8.4167 92a 0.7046 6.12
75a -7.6836 95a 1.1051 3.59
75a -7.6836 97a 1.3005 1.64
76a -7.3793 98a 1.4978 2.45
76a -7.3793 99a 1.6804 2.27
77a -6.8103 103a 1.9443 1.5

187 singlet∆E (eV): 8.34Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.4737 83a -1.0746 1.19
73a -8.4867 88a 0.0950 1.25
73a -8.4867 91a 0.6667 5.9
74a -8.4167 92a 0.7046 9.61
75a -7.6836 97a 1.3005 1.01
76a -7.3793 99a 1.6804 5.16
76a -7.3793 101a 1.7889 1.22
76a -7.3793 102a 1.8655 2.2
78a -6.7888 105a 2.1954 5.81
78a -6.7888 106a 2.2357 11.27

188 singlet∆E (eV): 8.35Osc. strength : 2.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.4867 91a 0.6667 2.07
74a -8.4167 91a 0.6667 1.41
74a -8.4167 92a 0.7046 6.18
75a -7.6836 98a 1.4978 1.05
77a -6.8103 99a 1.6804 1.29
77a -6.8103 103a 1.9443 2.72
77a -6.8103 104a 2.0155 2.36
77a -6.8103 106a 2.2357 36.51
77a -6.8103 109a 2.4932 2.02
77a -6.8103 110a 2.5448 3.27

189 singlet∆E (eV): 8.35Osc. strength : 1.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 88a 0.0950 2.43
72a -8.7338 89a 0.3335 8.6
72a -8.7338 90a 0.5303 7.36
72a -8.7338 92a 0.7046 1.44
76a -7.3793 98a 1.4978 1.29
76a -7.3793 99a 1.6804 15.35
76a -7.3793 101a 1.7889 3.6
76a -7.3793 103a 1.9443 1.77
78a -6.7888 104a 2.0155 1.26
78a -6.7888 105a 2.1954 9.45

190 singlet∆E (eV): 8.36Osc. strength : 2.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.7338 89a 0.3335 1.66
73a -8.4867 91a 0.6667 1.5
73a -8.4867 92a 0.7046 2.58
74a -8.4167 91a 0.6667 1.08
74a -8.4167 92a 0.7046 6.84
75a -7.6836 95a 1.1051 1.06
75a -7.6836 97a 1.3005 3.01
75a -7.6836 98a 1.4978 1.28
76a -7.3793 99a 1.6804 2.07
76a -7.3793 100a 1.7098 5.17

191 singlet∆E (eV): 8.37Osc. strength : 3.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.4867 88a 0.0950 1.27
73a -8.4867 91a 0.6667 2.46
73a -8.4867 92a 0.7046 2.95
74a -8.4167 90a 0.5303 1.02
74a -8.4167 91a 0.6667 1.17
74a -8.4167 92a 0.7046 12.21
76a -7.3793 98a 1.4978 1.22
77a -6.8103 106a 2.2357 2.53
77a -6.8103 107a 2.3196 1.05
78a -6.7888 103a 1.9443 1.31

192 singlet∆E (eV): 8.38Osc. strength : 4.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.9530 87a 0.0837 3.42
71a -8.9530 88a 0.0950 1.55
72a -8.7338 89a 0.3335 5.34
72a -8.7338 90a 0.5303 3.44
72a -8.7338 92a 0.7046 1.84
75a -7.6836 95a 1.1051 4.6
75a -7.6836 96a 1.1298 1.13
75a -7.6836 97a 1.3005 2.98
75a -7.6836 98a 1.4978 4.92
75a -7.6836 99a 1.6804 1.16

193 singlet∆E (eV): 8.39Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -10.7088 81a -1.3158 1.1
69a -10.4737 81a -1.3158 1.13
71a -8.9530 88a 0.0950 4.52
72a -8.7338 89a 0.3335 14.57
72a -8.7338 90a 0.5303 7.26
72a -8.7338 92a 0.7046 3.11
73a -8.4867 92a 0.7046 1.37
75a -7.6836 98a 1.4978 8.96
76a -7.3793 99a 1.6804 4.46
76a -7.3793 100a 1.7098 1.46

194 singlet∆E (eV): 8.41Osc. strength : 9.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -11.2605 81a -1.3158 3.59
65a -11.2605 83a -1.0746 1.22
66a -11.2282 81a -1.3158 2.32
66a -11.2282 82a -1.1418 1.25
66a -11.2282 83a -1.0746 1.73
68a -10.7088 81a -1.3158 14.16
69a -10.4737 82a -1.1418 1.66
69a -10.4737 83a -1.0746 12.12
75a -7.6836 98a 1.4978 1.75
76a -7.3793 98a 1.4978 3.1

195 singlet∆E (eV): 8.43Osc. strength : 3.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -11.2605 81a -1.3158 1.87
68a -10.7088 81a -1.3158 8.43
69a -10.4737 83a -1.0746 5.34
75a -7.6836 98a 1.4978 2.03
76a -7.3793 100a 1.7098 7.44
77a -6.8103 106a 2.2357 1.55
77a -6.8103 107a 2.3196 1.42
78a -6.7888 106a 2.2357 7.8
78a -6.7888 107a 2.3196 1.45
78a -6.7888 108a 2.4279 2.88

196 singlet∆E (eV): 8.43Osc. strength : 6.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -10.7088 82a -1.1418 1.36
73a -8.4867 90a 0.5303 2.26
73a -8.4867 91a 0.6667 3.43
73a -8.4867 92a 0.7046 11.66
74a -8.4167 90a 0.5303 1.43
74a -8.4167 91a 0.6667 5.76
74a -8.4167 92a 0.7046 7.85
75a -7.6836 98a 1.4978 1.77
76a -7.3793 100a 1.7098 6.85
77a -6.8103 107a 2.3196 1.75

197 singlet∆E (eV): 8.44Osc. strength : 6.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -10.7088 81a -1.3158 1.17
68a -10.7088 82a -1.1418 1.79
69a -10.4737 83a -1.0746 1.07
73a -8.4867 90a 0.5303 4.36
73a -8.4867 91a 0.6667 7.03
73a -8.4867 92a 0.7046 22.56
74a -8.4167 88a 0.0950 1.26
74a -8.4167 90a 0.5303 1.62
74a -8.4167 91a 0.6667 6.03
74a -8.4167 92a 0.7046 5.78

198 singlet∆E (eV): 8.45Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.2282 81a -1.3158 1.18
68a -10.7088 82a -1.1418 23.64
68a -10.7088 83a -1.0746 12.47
69a -10.4737 84a -0.7861 16.82
71a -8.9530 89a 0.3335 2.02
73a -8.4867 92a 0.7046 2
76a -7.3793 101a 1.7889 1.25
77a -6.8103 107a 2.3196 4.35
78a -6.7888 108a 2.4279 2.4
79a -6.7622 109a 2.4932 1.15

199 singlet∆E (eV): 8.46Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -10.7088 81a -1.3158 1.75
68a -10.7088 82a -1.1418 1.76
68a -10.7088 83a -1.0746 1.19
69a -10.4737 83a -1.0746 3.9
69a -10.4737 84a -0.7861 1.79
72a -8.7338 89a 0.3335 1.42
73a -8.4867 91a 0.6667 4.11
76a -7.3793 100a 1.7098 14.98
76a -7.3793 101a 1.7889 5.03
76a -7.3793 102a 1.8655 3.36

200 singlet∆E (eV): 8.47Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -10.7088 81a -1.3158 1.34
68a -10.7088 82a -1.1418 6.63
68a -10.7088 83a -1.0746 1.42
69a -10.4737 81a -1.3158 1.1
69a -10.4737 84a -0.7861 1.44
75a -7.6836 98a 1.4978 2.3
76a -7.3793 100a 1.7098 1.89
76a -7.3793 101a 1.7889 1.79
77a -6.8103 104a 2.0155 3.5
77a -6.8103 105a 2.1954 2.84

Final results

Total Energy -1662.64252982 Eh
Final Single Point Energy -1662.53929315
Nuclear Repulsion 1848.5415205 Eh

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