GENERAL INFO

Title: /Principal_dataset/3d 3d-f-cation_water__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328827
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H16N6O3S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
S1 C22 1.647458
S2 C20 1.648498
O3 H42 0.965545
O3 C11 1.360390
N4 C23 1.440572
N4 H41 1.027820
N4 H27 1.024188
N4 H28 1.063438
N5 H29 1.070907
N5 H40 1.028155
N5 H30 1.024709
N5 C17 1.437068
O6 C26 1.232258
O7 C16 1.232160
C8 C15 1.508841
C8 H31 1.092396
C8 C25 1.505391
C8 C12 1.517256
C9 C10 1.385422
C9 C11 1.387986
C9 H32 1.085024
C10 H33 1.083591
C10 C12 1.388283
C11 C13 1.389899
C12 C14 1.393837
C13 H34 1.083614
C13 C14 1.383104
C14 H35 1.085652
C15 C16 1.446002
C15 C17 1.347858
C16 N18 1.370433
C17 N19 1.353403
N18 H39 1.014360
N18 C20 1.358729
N19 H38 1.015233
N19 C20 1.360412
N21 C23 1.350638
N21 H37 1.015105
N21 C22 1.362019
C22 N24 1.358720
C23 C25 1.349186
N24 H36 1.014791
N24 C26 1.371473
C25 C26 1.443313

Solvation input

CPCM Dielectric -0.39073868Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1930.23218362 Eh
Nuclear Repulsion 2726.79917401 Eh
Electronic Energy -4657.03135763 Eh
One Electron Energy -8013.30377900 Eh
Two Electron Energy 3356.27242137 Eh
Potential Energy -3853.06527487 Eh
Kinetic Energy 1922.83309124 Eh
Virial Ratio 2.00384802

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 4.24951 -3.39696 0.85255
y -1.36023 -0.72984 -2.09007
z 12.07863 -11.28488 0.79375
μ [Debye] 6.08190

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 -70.935731 0.00 0 0.0000
1 singlet -70.800572 3.68 29664 337.113 1.31E-02 -3.23E-01 1.38E-01 -1.51E-01 3.82E-01
2 singlet -70.798375 3.74 30146 331.720 2.56E-03 1.21E-01 -6.31E-02 9.56E-02 1.67E-01
3 singlet -70.798035 3.75 30221 330.902 2.77E-04 -4.88E-02 1.49E-02 -2.02E-02 5.49E-02
4 singlet -70.791188 3.93 31723 315.228 6.11E-03 -1.76E-01 1.77E-01 -2.71E-02 2.51E-01
5 singlet -70.787105 4.04 32620 306.568 2.83E-01 -1.34 8.12E-01 6.30E-01 1.69
6 singlet -70.781749 4.19 33795 295.905 1.45E-02 -1.91E-01 9.99E-02 -3.08E-01 3.76E-01
7 singlet -70.780779 4.22 34008 294.052 1.16E-03 -8.88E-02 3.08E-03 -5.78E-02 1.06E-01
8 singlet -70.779950 4.24 34190 292.487 3.43E-04 3.67E-02 5.61E-03 -4.39E-02 5.75E-02
9 singlet -70.773904 4.40 35517 281.559 7.87E-03 6.48E-02 -1.85E-02 2.61E-01 2.70E-01
10 singlet -70.773091 4.43 35695 280.152 3.16E-02 -4.81E-01 -1.71E-02 -2.45E-01 5.40E-01
11 singlet -70.769954 4.51 36384 274.850 1.30E-01 1.05 -6.12E-02 -2.61E-01 1.08
12 singlet -70.768945 4.54 36605 273.188 8.52E-04 4.57E-03 -1.01E-02 -8.68E-02 8.75E-02
13 singlet -70.768435 4.55 36717 272.355 6.09E-02 -6.30E-01 1.18E-01 -3.68E-01 7.39E-01
14 singlet -70.766847 4.60 37066 269.794 9.73E-05 8.54E-03 1.91E-02 -2.06E-02 2.93E-02
15 singlet -70.764830 4.65 37508 266.611 1.76E-03 -7.10E-02 2.29E-02 9.96E-02 1.24E-01
16 singlet -70.759189 4.80 38746 258.091 4.73E-01 1.83 -3.12E-01 -7.54E-01 2.00
17 singlet -70.755191 4.91 39624 252.375 2.80E-03 1.39E-01 5.80E-02 2.17E-02 1.52E-01
18 singlet -70.752128 5.00 40296 248.165 1.43E-01 -5.55E-01 1.93E-01 -9.09E-01 1.08
19 singlet -70.749818 5.06 40803 245.082 3.31E-03 4.93E-02 2.46E-02 -1.54E-01 1.63E-01
20 singlet -70.748533 5.09 41085 243.400 1.42E-01 -4.93E-01 7.87E-02 9.43E-01 1.06
21 singlet -70.747392 5.12 41336 241.925 2.27E-01 2.07E-01 -8.14E-02 1.32 1.34
22 singlet -70.746991 5.14 41424 241.411 1.07E-01 1.09E-01 2.06E-02 -9.16E-01 9.23E-01
23 singlet -70.745179 5.19 41821 239.116 2.98E-01 1.44 -5.16E-01 5.04E-02 1.53
24 singlet -70.737936 5.38 43411 230.359 3.01E-03 4.08E-02 -4.21E-03 -1.45E-01 1.51E-01
25 singlet -70.733834 5.49 44311 225.680 1.01E-02 1.99E-01 1.87E-01 -2.00E-02 2.74E-01
26 singlet -70.732947 5.52 44506 224.692 7.68E-03 1.88E-01 -1.17E-01 -8.60E-02 2.38E-01
27 singlet -70.731169 5.57 44896 222.739 4.39E-04 2.94E-02 1.15E-02 -4.71E-02 5.67E-02
28 singlet -70.730000 5.60 45153 221.473 2.62E-03 5.42E-03 2.87E-02 1.35E-01 1.38E-01
29 singlet -70.729236 5.62 45320 220.654 2.01E-02 -7.29E-02 -1.53E-01 -3.42E-01 3.82E-01
30 singlet -70.729003 5.63 45371 220.405 1.23E-02 9.92E-02 1.28E-01 2.51E-01 2.99E-01
31 singlet -70.724685 5.74 46319 215.896 3.01E-02 -2.26E-01 -1.24E-01 -3.83E-01 4.62E-01
32 singlet -70.723288 5.78 46626 214.476 2.84E-02 3.25E-02 5.77E-02 4.42E-01 4.47E-01
33 singlet -70.722072 5.81 46893 213.255 6.11E-03 -2.56E-02 -1.95E-01 -6.48E-02 2.07E-01
34 singlet -70.719910 5.87 47367 211.119 1.42E-02 2.97E-01 -2.48E-02 -1.00E-01 3.14E-01
35 singlet -70.718301 5.92 47720 209.557 3.03E-02 1.77E-01 3.57E-01 2.23E-01 4.57E-01
36 singlet -70.717966 5.93 47794 209.234 4.57E-02 2.80E-01 4.64E-01 -1.42E-01 5.61E-01
37 singlet -70.717829 5.93 47824 209.103 3.42E-02 3.26E-02 4.80E-01 6.11E-02 4.85E-01
38 singlet -70.716945 5.95 48018 208.258 3.47E-02 1.88E-01 -1.38E-01 4.28E-01 4.88E-01
39 singlet -70.714862 6.01 48475 206.294 1.91E-03 1.86E-02 1.12E-01 1.14E-02 1.14E-01
40 singlet -70.714570 6.02 48539 206.022 2.26E-02 6.74E-02 1.40E-01 3.59E-01 3.91E-01
41 singlet -70.713360 6.05 48805 204.900 5.50E-03 4.98E-02 1.66E-01 8.38E-02 1.92E-01
42 singlet -70.712831 6.07 48921 204.414 7.34E-04 -4.86E-02 3.50E-02 -3.67E-02 7.02E-02
43 singlet -70.712237 6.08 49051 203.871 3.27E-03 -6.98E-02 -9.03E-02 -9.44E-02 1.48E-01
44 singlet -70.711305 6.11 49256 203.024 2.65E-02 -2.83E-01 3.05E-01 5.79E-02 4.20E-01
45 singlet -70.711094 6.11 49302 202.833 5.35E-03 1.55E-01 1.01E-01 3.64E-02 1.89E-01
46 singlet -70.709263 6.16 49704 201.194 5.78E-02 -3.76E-01 3.84E-01 3.06E-01 6.19E-01
47 singlet -70.706067 6.25 50405 198.394 3.66E-02 9.63E-02 -3.73E-01 -3.00E-01 4.89E-01
48 singlet -70.705011 6.28 50637 197.486 3.24E-02 -6.11E-02 2.50E-01 3.80E-01 4.59E-01
49 singlet -70.704439 6.29 50763 196.997 1.86E-01 3.31E-01 -1.04 -1.20E-01 1.10
50 singlet -70.704123 6.30 50832 196.728 1.23E-02 -1.73E-01 -2.08E-01 -7.98E-02 2.83E-01
51 singlet -70.703221 6.33 51030 195.966 1.83E-03 2.21E-03 4.19E-02 1.00E-01 1.08E-01
52 singlet -70.702404 6.35 51209 195.280 9.61E-04 -3.41E-02 3.66E-02 6.05E-02 7.86E-02
53 singlet -70.700298 6.41 51671 193.533 3.21E-02 2.93E-01 -2.93E-01 -1.80E-01 4.52E-01
54 singlet -70.700193 6.41 51694 193.446 8.01E-02 1.82E-01 -5.61E-01 -4.02E-01 7.14E-01
55 singlet -70.698933 6.44 51971 192.417 2.79E-03 8.60E-02 4.26E-02 -9.19E-02 1.32E-01
56 singlet -70.698627 6.45 52038 192.168 1.06E-02 2.31E-01 -1.03E-01 -5.79E-02 2.59E-01
57 singlet -70.697955 6.47 52186 191.626 6.64E-02 3.77E-02 -5.84E-01 -2.75E-01 6.47E-01
58 singlet -70.697693 6.48 52243 191.414 2.95E-02 -1.18E-01 3.91E-01 1.39E-01 4.31E-01
59 singlet -70.696765 6.50 52447 190.671 2.75E-02 3.06E-02 -4.02E-01 -1.00E-01 4.16E-01
60 singlet -70.696627 6.51 52477 190.561 2.18E-03 1.07E-01 3.99E-02 -2.28E-02 1.17E-01
61 singlet -70.696318 6.51 52545 190.315 2.19E-01 -1.49E-01 1.09 3.79E-01 1.17
62 singlet -70.695343 6.54 52759 189.543 9.45E-03 2.25E-01 2.16E-02 8.89E-02 2.42E-01
63 singlet -70.695067 6.55 52820 189.326 6.98E-03 1.36E-01 -8.98E-02 1.30E-01 2.08E-01
64 singlet -70.694628 6.56 52916 188.981 1.36E-02 -1.83E-01 1.72E-01 -1.47E-01 2.91E-01
65 singlet -70.693038 6.60 53265 187.743 2.96E-02 -2.96E-01 7.28E-02 3.00E-01 4.28E-01
66 singlet -70.692163 6.63 53457 187.069 6.53E-02 5.02E-01 3.83E-01 5.14E-02 6.34E-01
67 singlet -70.691770 6.64 53543 186.768 3.12E-01 -1.36 2.14E-01 1.21E-01 1.38
68 singlet -70.691055 6.66 53700 186.222 2.20E-02 2.71E-01 -1.98E-01 -1.49E-01 3.67E-01
69 singlet -70.691018 6.66 53708 186.193 2.56E-02 1.49E-01 2.87E-01 2.28E-01 3.96E-01
70 singlet -70.689652 6.70 54008 185.159 7.62E-03 1.44E-01 1.32E-01 -9.02E-02 2.15E-01
71 singlet -70.689360 6.70 54072 184.941 1.00E-02 2.92E-02 2.11E-01 1.25E-01 2.47E-01
72 singlet -70.688526 6.73 54255 184.316 5.94E-03 1.88E-02 -1.72E-01 -7.67E-02 1.89E-01
73 singlet -70.688167 6.74 54334 184.049 2.37E-02 -3.39E-01 -1.65E-01 -3.20E-02 3.79E-01
74 singlet -70.687982 6.74 54374 183.912 4.46E-02 3.34E-01 1.17E-02 3.97E-01 5.19E-01
75 singlet -70.686678 6.78 54661 182.949 5.07E-03 -1.34E-01 9.26E-02 6.16E-02 1.74E-01
76 singlet -70.686537 6.78 54692 182.845 7.73E-03 1.04E-01 6.40E-02 -1.77E-01 2.15E-01
77 singlet -70.686309 6.79 54742 182.678 3.18E-03 -4.57E-02 1.16E-01 5.81E-02 1.38E-01
78 singlet -70.685739 6.80 54867 182.262 1.21E-02 2.69E-01 1.02E-02 2.42E-02 2.70E-01
79 singlet -70.684944 6.82 55041 181.684 7.20E-03 3.04E-02 1.40E-01 1.49E-01 2.07E-01
80 singlet -70.684658 6.83 55104 181.477 4.18E-03 2.94E-02 -3.22E-02 -1.51E-01 1.58E-01
81 singlet -70.681301 6.92 55841 179.083 4.68E-02 1.61E-01 2.92E-01 4.06E-01 5.25E-01
82 singlet -70.680643 6.94 55985 178.621 3.18E-02 -1.98E-01 -5.89E-02 -3.80E-01 4.32E-01
83 singlet -70.680427 6.95 56033 178.470 1.97E-01 4.58E-01 3.57E-01 9.06E-01 1.07
84 singlet -70.680069 6.96 56111 178.220 2.94E-01 -4.85E-01 -4.92E-01 -1.11 1.31
85 singlet -70.679012 6.99 56343 177.486 3.03E-02 1.69E-01 -4.19E-02 -3.83E-01 4.21E-01
86 singlet -70.678804 6.99 56389 177.342 1.27E-02 2.00E-01 -5.07E-02 1.77E-01 2.72E-01
87 singlet -70.678545 7.00 56446 177.164 5.29E-02 -3.23E-01 -2.34E-01 -3.87E-01 5.55E-01
88 singlet -70.678237 7.01 56513 176.952 4.87E-03 -1.47E-01 2.77E-02 -7.59E-02 1.68E-01
89 singlet -70.677779 7.02 56614 176.637 3.66E-02 3.72E-02 6.57E-02 4.55E-01 4.61E-01
90 singlet -70.677632 7.02 56646 176.537 4.83E-02 -1.11E-02 -2.14E-01 -4.84E-01 5.30E-01
91 singlet -70.677249 7.03 56730 176.275 1.23E-01 2.67E-02 -9.44E-02 8.41E-01 8.46E-01
92 singlet -70.676952 7.04 56795 176.073 3.36E-03 1.33E-01 3.74E-02 1.47E-02 1.39E-01
93 singlet -70.676784 7.05 56832 175.958 2.53E-02 1.28E-01 -8.54E-02 -3.51E-01 3.83E-01
94 singlet -70.676200 7.06 56960 175.563 2.23E-02 5.35E-02 1.26E-01 3.32E-01 3.59E-01
95 singlet -70.675726 7.08 57064 175.243 1.75E-02 -1.01E-01 -7.59E-02 -2.91E-01 3.18E-01
96 singlet -70.675153 7.09 57190 174.857 9.39E-03 -1.84E-01 -9.58E-02 -1.03E-01 2.32E-01
97 singlet -70.674952 7.10 57234 174.723 6.58E-03 3.88E-02 1.88E-01 2.99E-02 1.94E-01
98 singlet -70.674812 7.10 57265 174.629 2.53E-02 1.39E-02 3.20E-01 2.07E-01 3.81E-01
99 singlet -70.674040 7.12 57434 174.114 1.31E-01 -1.74E-01 -2.82E-01 -8.02E-01 8.68E-01
100 singlet -70.673444 7.14 57565 173.718 4.08E-04 2.37E-02 2.16E-03 4.20E-02 4.83E-02
101 singlet -70.672752 7.16 57717 173.261 1.53E-03 3.46E-02 4.74E-03 -8.66E-02 9.34E-02
102 singlet -70.672583 7.16 57754 173.150 4.09E-02 -2.14E-01 -1.15E-01 -4.16E-01 4.82E-01
103 singlet -70.672029 7.18 57876 172.786 5.92E-02 2.02E-01 8.87E-02 5.36E-01 5.80E-01
104 singlet -70.671905 7.18 57903 172.705 1.64E-02 -8.14E-02 6.29E-02 -2.87E-01 3.05E-01
105 singlet -70.671092 7.20 58081 172.174 6.20E-03 6.53E-02 -8.01E-02 1.56E-01 1.87E-01
106 singlet -70.670708 7.21 58166 171.925 1.60E-02 -2.75E-01 2.28E-02 -1.20E-01 3.01E-01
107 singlet -70.670238 7.22 58269 171.620 2.25E-03 -1.47E-02 -6.54E-02 9.06E-02 1.12E-01
108 singlet -70.669008 7.26 58539 170.828 5.69E-02 4.90E-01 -1.48E-01 -2.40E-01 5.65E-01
109 singlet -70.668371 7.28 58679 170.422 1.19E-02 1.60E-01 2.03E-01 3.04E-03 2.59E-01
110 singlet -70.668321 7.28 58689 170.390 3.52E-03 -1.16E-01 7.80E-02 -2.66E-03 1.40E-01
111 singlet -70.667761 7.29 58812 170.034 2.61E-02 1.28E-01 1.95E-01 3.03E-01 3.82E-01
112 singlet -70.667426 7.30 58886 169.821 2.36E-02 -1.86E-01 -3.08E-01 -4.94E-02 3.63E-01
113 singlet -70.666757 7.32 59033 169.399 1.20E-03 -1.24E-02 -2.55E-02 7.67E-02 8.18E-02
114 singlet -70.666468 7.33 59096 169.218 1.80E-02 -1.73E-01 2.29E-01 -1.33E-01 3.17E-01
115 singlet -70.666110 7.34 59175 168.993 1.17E-02 -8.24E-02 -2.01E-01 1.33E-01 2.55E-01
116 singlet -70.666036 7.34 59191 168.946 2.55E-04 -8.43E-03 -3.41E-02 -1.36E-02 3.76E-02
117 singlet -70.665799 7.35 59243 168.798 1.04E-02 1.06E-01 1.54E-02 2.16E-01 2.41E-01
118 singlet -70.665342 7.36 59343 168.513 6.44E-04 -1.18E-02 -5.08E-02 2.90E-02 5.97E-02
119 singlet -70.663330 7.41 59785 167.268 8.50E-04 -6.77E-02 1.35E-03 9.86E-03 6.84E-02
120 singlet -70.662497 7.43 59968 166.758 4.08E-03 -3.04E-02 -1.33E-01 6.02E-02 1.49E-01
121 singlet -70.662129 7.44 60049 166.534 8.85E-03 1.58E-01 -1.43E-01 -5.14E-02 2.20E-01
122 singlet -70.661758 7.46 60130 166.308 6.10E-03 1.29E-01 -1.26E-01 -2.52E-02 1.82E-01
123 singlet -70.661531 7.46 60180 166.170 5.30E-02 2.94E-01 4.00E-01 2.06E-01 5.38E-01
124 singlet -70.660999 7.48 60296 165.849 5.55E-03 3.96E-02 -6.22E-02 -1.57E-01 1.74E-01
125 singlet -70.660505 7.49 60405 165.551 3.62E-03 1.35E-01 3.31E-02 1.89E-02 1.40E-01
126 singlet -70.660293 7.49 60452 165.423 3.77E-02 1.79E-01 -4.15E-01 2.06E-02 4.53E-01
127 singlet -70.659478 7.52 60630 164.935 2.62E-03 -7.18E-02 -5.31E-02 7.92E-02 1.19E-01
128 singlet -70.659119 7.53 60709 164.722 6.21E-03 -8.69E-03 1.56E-01 -9.56E-02 1.83E-01
129 singlet -70.658712 7.54 60799 164.479 3.49E-02 1.45E-01 2.30E-01 -3.38E-01 4.35E-01
130 singlet -70.658317 7.55 60885 164.245 4.80E-03 -1.51E-01 -4.24E-02 3.38E-02 1.61E-01
131 singlet -70.658295 7.55 60890 164.232 2.89E-03 -9.22E-02 8.15E-02 2.25E-02 1.25E-01
132 singlet -70.658162 7.55 60919 164.153 1.48E-03 1.18E-03 8.44E-02 -2.97E-02 8.94E-02
133 singlet -70.657873 7.56 60983 163.983 1.36E-02 1.96E-01 3.81E-02 -1.82E-01 2.71E-01
134 singlet -70.657496 7.57 61065 163.761 5.70E-03 1.54E-01 -8.23E-02 2.04E-03 1.75E-01
135 singlet -70.657380 7.57 61091 163.692 3.64E-03 1.48E-02 1.15E-01 7.85E-02 1.40E-01
136 singlet -70.657079 7.58 61157 163.515 4.71E-03 -6.65E-02 1.21E-01 7.89E-02 1.59E-01
137 singlet -70.656930 7.59 61190 163.428 9.45E-03 1.95E-01 -4.21E-02 1.05E-01 2.25E-01
138 singlet -70.656781 7.59 61222 163.341 1.53E-02 -2.67E-01 1.03E-01 1.44E-02 2.87E-01
139 singlet -70.656658 7.59 61249 163.269 8.55E-04 3.35E-02 -4.68E-02 3.57E-02 6.78E-02
140 singlet -70.656445 7.60 61296 163.144 2.56E-03 -2.89E-02 8.26E-02 -7.80E-02 1.17E-01
141 singlet -70.656060 7.61 61380 162.920 8.27E-03 -1.73E-01 1.09E-01 4.91E-02 2.10E-01
142 singlet -70.655942 7.61 61406 162.851 2.20E-03 1.56E-02 -1.00E-01 3.71E-02 1.08E-01
143 singlet -70.655088 7.64 61594 162.356 6.99E-03 3.88E-02 -4.79E-02 1.83E-01 1.93E-01
144 singlet -70.654909 7.64 61633 162.252 5.83E-03 -8.51E-03 6.92E-02 1.62E-01 1.76E-01
145 singlet -70.654624 7.65 61696 162.087 8.51E-04 -5.90E-02 9.70E-03 -3.10E-02 6.73E-02
146 singlet -70.653983 7.67 61836 161.719 2.93E-03 7.80E-02 8.99E-02 -3.77E-02 1.24E-01
147 singlet -70.653527 7.68 61937 161.457 1.05E-03 -5.47E-02 -4.82E-02 1.63E-02 7.47E-02
148 singlet -70.653236 7.69 62000 161.291 2.40E-02 2.53E-01 -2.28E-01 -1.06E-01 3.57E-01
149 singlet -70.652823 7.70 62091 161.055 3.03E-02 2.73E-01 2.27E-01 -1.84E-01 4.00E-01
150 singlet -70.652341 7.71 62197 160.782 5.44E-02 -3.19E-01 -3.93E-01 -1.76E-01 5.36E-01
151 singlet -70.651664 7.73 62345 160.399 6.37E-03 7.05E-02 1.68E-01 -1.21E-02 1.83E-01
152 singlet -70.651421 7.74 62399 160.261 4.08E-02 -6.99E-02 3.69E-01 2.71E-01 4.64E-01
153 singlet -70.651252 7.74 62436 160.167 2.55E-02 2.07E-01 -1.93E-01 2.33E-01 3.67E-01
154 singlet -70.650615 7.76 62576 159.808 3.49E-02 -4.24E-01 6.00E-02 1.12E-02 4.29E-01
155 singlet -70.650084 7.77 62692 159.512 2.09E-03 -6.15E-03 8.99E-02 -5.33E-02 1.04E-01
156 singlet -70.649975 7.78 62716 159.451 1.88E-02 -9.51E-02 2.05E-01 2.18E-01 3.14E-01
157 singlet -70.649630 7.79 62792 159.259 2.85E-03 7.08E-02 6.02E-02 7.95E-02 1.22E-01
158 singlet -70.648479 7.82 63044 158.620 1.88E-02 -3.01E-01 -1.17E-02 8.40E-02 3.13E-01
159 singlet -70.648269 7.82 63090 158.504 6.20E-03 5.16E-02 3.35E-02 1.69E-01 1.79E-01
160 singlet -70.648056 7.83 63137 158.387 3.90E-03 -8.85E-02 8.27E-03 1.11E-01 1.42E-01
161 singlet -70.647290 7.85 63305 157.966 5.41E-02 -3.23E-01 2.38E-01 3.46E-01 5.30E-01
162 singlet -70.646748 7.86 63424 157.670 2.91E-03 6.83E-02 -5.66E-03 -1.02E-01 1.22E-01
163 singlet -70.646450 7.87 63490 157.507 4.92E-04 -6.19E-04 4.13E-02 2.91E-02 5.04E-02
164 singlet -70.646181 7.88 63549 157.361 9.80E-03 9.29E-02 2.47E-02 -2.03E-01 2.25E-01
165 singlet -70.646004 7.88 63587 157.265 1.09E-03 3.36E-03 1.86E-02 -7.28E-02 7.52E-02
166 singlet -70.645036 7.91 63800 156.742 6.06E-02 -5.43E-01 5.02E-03 1.32E-01 5.59E-01
167 singlet -70.644914 7.91 63827 156.676 1.43E-02 -1.97E-01 -1.34E-01 -1.31E-01 2.72E-01
168 singlet -70.644558 7.92 63905 156.484 5.42E-03 -1.66E-01 9.06E-03 -9.30E-04 1.67E-01
169 singlet -70.644393 7.93 63941 156.396 5.70E-03 9.24E-02 -8.02E-02 1.20E-01 1.71E-01
170 singlet -70.644238 7.93 63975 156.313 3.22E-04 2.88E-02 2.77E-02 -7.21E-03 4.07E-02
171 singlet -70.643743 7.95 64084 156.047 2.95E-03 2.44E-02 4.29E-02 1.12E-01 1.23E-01
172 singlet -70.643669 7.95 64100 156.008 1.55E-02 -2.73E-01 1.87E-02 6.96E-02 2.82E-01
173 singlet -70.643263 7.96 64189 155.791 2.59E-02 -1.98E-01 -2.99E-01 6.25E-02 3.65E-01
174 singlet -70.642871 7.97 64275 155.583 3.32E-03 -1.09E-01 -4.84E-02 -5.23E-02 1.30E-01
175 singlet -70.642444 7.98 64369 155.356 1.58E-02 -1.71E-02 2.29E-01 1.67E-01 2.85E-01
176 singlet -70.642280 7.99 64405 155.269 1.45E-02 -1.62E-01 2.19E-01 8.08E-03 2.73E-01
177 singlet -70.642117 7.99 64441 155.183 8.97E-03 8.60E-02 1.95E-01 8.33E-03 2.14E-01
178 singlet -70.641670 8.00 64539 154.947 3.55E-02 3.95E-01 -1.51E-01 -4.54E-02 4.25E-01
179 singlet -70.641261 8.01 64628 154.732 1.87E-02 9.71E-02 -2.76E-01 -9.79E-02 3.09E-01
180 singlet -70.641090 8.02 64666 154.643 3.15E-02 -2.03E-01 -3.15E-01 -1.39E-01 4.00E-01
181 singlet -70.640837 8.02 64722 154.510 8.47E-03 -1.89E-01 -1.56E-03 8.44E-02 2.07E-01
182 singlet -70.640617 8.03 64770 154.394 5.47E-02 4.94E-01 -1.82E-01 2.02E-02 5.27E-01
183 singlet -70.640468 8.03 64803 154.317 3.91E-02 -2.18E-01 3.43E-01 1.81E-01 4.45E-01
184 singlet -70.640273 8.04 64845 154.215 5.37E-02 -2.68E-01 4.44E-01 -5.24E-02 5.22E-01
185 singlet -70.640080 8.04 64888 154.114 2.25E-02 -8.12E-02 3.12E-01 1.03E-01 3.38E-01
186 singlet -70.639570 8.06 65000 153.849 2.05E-02 -8.12E-02 2.50E-01 1.85E-01 3.22E-01
187 singlet -70.639220 8.07 65077 153.667 3.62E-02 -1.44E-01 3.61E-01 1.78E-01 4.28E-01
188 singlet -70.638875 8.08 65152 153.488 9.72E-03 1.80E-02 1.79E-01 1.28E-01 2.21E-01
189 singlet -70.638821 8.08 65164 153.460 6.57E-03 1.48E-01 -1.02E-01 2.47E-02 1.82E-01
190 singlet -70.638308 8.09 65277 153.196 4.96E-04 4.47E-03 -2.79E-02 4.12E-02 5.00E-02
191 singlet -70.637983 8.10 65348 153.029 8.88E-03 -8.20E-02 1.29E-01 1.45E-01 2.11E-01
192 singlet -70.637537 8.11 65446 152.800 2.01E-02 1.37E-01 1.71E-01 -2.30E-01 3.18E-01
193 singlet -70.637255 8.12 65508 152.656 4.54E-03 3.58E-02 -9.64E-02 -1.10E-01 1.51E-01
194 singlet -70.637107 8.13 65540 152.580 2.40E-02 1.82E-01 -2.23E-01 -1.93E-01 3.47E-01
195 singlet -70.636909 8.13 65584 152.478 1.46E-02 2.20E-01 -1.09E-01 -1.13E-01 2.71E-01
196 singlet -70.636567 8.14 65659 152.304 6.90E-03 -8.33E-02 -1.03E-01 1.30E-01 1.86E-01
197 singlet -70.636537 8.14 65665 152.289 1.37E-02 2.36E-01 1.00E-02 1.14E-01 2.62E-01
198 singlet -70.635997 8.16 65784 152.015 3.72E-02 1.68E-01 3.63E-01 -1.61E-01 4.32E-01
199 singlet -70.635537 8.17 65885 151.782 9.53E-03 1.61E-01 -1.24E-01 -7.87E-02 2.18E-01
200 singlet -70.635263 8.18 65945 151.643 2.00E-02 4.70E-02 -3.07E-01 -5.93E-02 3.16E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.68Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.1500 101a -2.2526 4.55
97a -7.1500 103a -1.6133 1.88
97a -7.1500 104a -1.5311 1.07
100a -6.6927 101a -2.2526 89.19

2 singlet∆E (eV): 3.74Osc. strength : 2.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.1500 101a -2.2526 48.63
97a -7.1500 102a -1.9709 5.09
97a -7.1500 103a -1.6133 20.23
97a -7.1500 104a -1.5311 9.91
98a -7.1221 101a -2.2526 4.25
98a -7.1221 103a -1.6133 1.25
100a -6.6927 101a -2.2526 8.89

3 singlet∆E (eV): 3.75Osc. strength : 2.77E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.1500 101a -2.2526 4.55
98a -7.1221 101a -2.2526 48.5
98a -7.1221 102a -1.9709 11.17
98a -7.1221 103a -1.6133 3.17
98a -7.1221 104a -1.5311 29.57

4 singlet∆E (eV): 3.93Osc. strength : 6.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.6927 102a -1.9709 98.22

5 singlet∆E (eV): 4.04Osc. strength : 2.83E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3039 102a -1.9709 5.87
99a -7.0414 101a -2.2526 87.24
99a -7.0414 103a -1.6133 2.33

6 singlet∆E (eV): 4.19Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3039 101a -2.2526 29.32
96a -7.3039 103a -1.6133 4.28
99a -7.0414 102a -1.9709 59.02
99a -7.0414 104a -1.5311 2.06

7 singlet∆E (eV): 4.22Osc. strength : 1.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.1500 101a -2.2526 16.16
97a -7.1500 102a -1.9709 23.89
97a -7.1500 103a -1.6133 45.29
97a -7.1500 104a -1.5311 7.2
98a -7.1221 102a -1.9709 1.18
98a -7.1221 103a -1.6133 2.58
100a -6.6927 103a -1.6133 1.4

8 singlet∆E (eV): 4.24Osc. strength : 3.43E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.1500 104a -1.5311 1.52
98a -7.1221 101a -2.2526 10.29
98a -7.1221 102a -1.9709 30.37
98a -7.1221 103a -1.6133 16.47
98a -7.1221 104a -1.5311 37.44

9 singlet∆E (eV): 4.40Osc. strength : 7.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3039 101a -2.2526 54.88
99a -7.0414 102a -1.9709 35.26
100a -6.6927 103a -1.6133 4.86

10 singlet∆E (eV): 4.43Osc. strength : 3.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3039 101a -2.2526 4.39
96a -7.3039 102a -1.9709 2.07
100a -6.6927 103a -1.6133 89.01

11 singlet∆E (eV): 4.51Osc. strength : 1.30E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3039 102a -1.9709 71.63
96a -7.3039 104a -1.5311 1.09
99a -7.0414 101a -2.2526 7.19
99a -7.0414 103a -1.6133 5.4
100a -6.6927 103a -1.6133 1.62
100a -6.6927 104a -1.5311 8.06

12 singlet∆E (eV): 4.54Osc. strength : 8.52E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.1500 101a -2.2526 2.18
97a -7.1500 102a -1.9709 2.02
98a -7.1221 101a -2.2526 31.82
98a -7.1221 102a -1.9709 53.39
98a -7.1221 103a -1.6133 1.71
98a -7.1221 104a -1.5311 6.82

13 singlet∆E (eV): 4.55Osc. strength : 6.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3039 102a -1.9709 6.99
100a -6.6927 104a -1.5311 88.77

14 singlet∆E (eV): 4.60Osc. strength : 9.73E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.1500 101a -2.2526 21.95
97a -7.1500 102a -1.9709 65.24
97a -7.1500 103a -1.6133 6.4
97a -7.1500 104a -1.5311 1.5
98a -7.1221 101a -2.2526 1.22
98a -7.1221 102a -1.9709 1.9

15 singlet∆E (eV): 4.65Osc. strength : 1.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6603 101a -2.2526 97.59

16 singlet∆E (eV): 4.80Osc. strength : 4.73E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6603 102a -1.9709 1.8
96a -7.3039 102a -1.9709 8.85
99a -7.0414 103a -1.6133 80.13
99a -7.0414 104a -1.5311 3.52

17 singlet∆E (eV): 4.91Osc. strength : 2.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6603 102a -1.9709 97.23
99a -7.0414 103a -1.6133 1.68

18 singlet∆E (eV): 5.00Osc. strength : 1.43E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3039 103a -1.6133 10.86
99a -7.0414 103a -1.6133 3.93
99a -7.0414 104a -1.5311 81.04

19 singlet∆E (eV): 5.06Osc. strength : 3.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.1500 103a -1.6133 3.37
97a -7.1500 104a -1.5311 1.19
98a -7.1221 103a -1.6133 72.64
98a -7.1221 104a -1.5311 20.83

20 singlet∆E (eV): 5.09Osc. strength : 1.42E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6603 105a -0.6240 1.02
95a -7.6603 106a -0.3704 6.2
95a -7.6603 107a -0.2791 6.79
96a -7.3039 103a -1.6133 8.69
100a -6.6927 105a -0.6240 68.22
100a -6.6927 107a -0.2791 1.13

21 singlet∆E (eV): 5.12Osc. strength : 2.27E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3039 101a -2.2526 3.14
96a -7.3039 103a -1.6133 44.43
97a -7.1500 103a -1.6133 7.71
97a -7.1500 104a -1.5311 25.98
98a -7.1221 104a -1.5311 1.28
99a -7.0414 104a -1.5311 4.46
100a -6.6927 105a -0.6240 4.38

22 singlet∆E (eV): 5.14Osc. strength : 1.07E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3039 101a -2.2526 1.44
96a -7.3039 103a -1.6133 24.86
97a -7.1500 103a -1.6133 10.83
97a -7.1500 104a -1.5311 49.5
98a -7.1221 104a -1.5311 2.19
99a -7.0414 104a -1.5311 2.26
100a -6.6927 105a -0.6240 2.59

23 singlet∆E (eV): 5.19Osc. strength : 2.98E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.5159 101a -2.2526 3.02
96a -7.3039 104a -1.5311 89.13
99a -7.0414 103a -1.6133 1.59

24 singlet∆E (eV): 5.38Osc. strength : 3.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6603 103a -1.6133 95.6

25 singlet∆E (eV): 5.49Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.2713 101a -2.2526 1.3
92a -9.2713 102a -1.9709 2.16
93a -8.7147 102a -1.9709 1.51
94a -8.5159 101a -2.2526 81.31
95a -7.6603 104a -1.5311 1.12
96a -7.3039 104a -1.5311 2.98

26 singlet∆E (eV): 5.52Osc. strength : 7.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6603 104a -1.5311 96.48

27 singlet∆E (eV): 5.57Osc. strength : 4.39E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.2713 101a -2.2526 30.48
92a -9.2713 102a -1.9709 42.82
92a -9.2713 103a -1.6133 7.94
92a -9.2713 104a -1.5311 6.59
93a -8.7147 101a -2.2526 3.2
94a -8.5159 101a -2.2526 2.77
94a -8.5159 102a -1.9709 1.76

28 singlet∆E (eV): 5.60Osc. strength : 2.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.3155 101a -2.2526 40.16
91a -9.3155 102a -1.9709 30.47
91a -9.3155 103a -1.6133 13.07
93a -8.7147 101a -2.2526 7.53

29 singlet∆E (eV): 5.62Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7147 101a -2.2526 7.93
100a -6.6927 106a -0.3704 49.59
100a -6.6927 107a -0.2791 23.35
100a -6.6927 108a -0.0379 1.3
100a -6.6927 109a 0.1307 10.34
100a -6.6927 110a 0.2065 1.42

30 singlet∆E (eV): 5.63Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.3155 101a -2.2526 2.04
91a -9.3155 102a -1.9709 1.68
92a -9.2713 101a -2.2526 1.66
92a -9.2713 102a -1.9709 1.04
93a -8.7147 101a -2.2526 66.98
94a -8.5159 101a -2.2526 1.77
94a -8.5159 102a -1.9709 4.15
100a -6.6927 106a -0.3704 2.1
100a -6.6927 107a -0.2791 8.57
100a -6.6927 109a 0.1307 1.37

31 singlet∆E (eV): 5.74Osc. strength : 3.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.5159 102a -1.9709 8.75
95a -7.6603 105a -0.6240 6.17
96a -7.3039 105a -0.6240 2
99a -7.0414 105a -0.6240 36.27
100a -6.6927 105a -0.6240 4.59
100a -6.6927 106a -0.3704 16.61
100a -6.6927 107a -0.2791 18.73

32 singlet∆E (eV): 5.78Osc. strength : 2.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.5159 102a -1.9709 37.84
95a -7.6603 105a -0.6240 1.52
99a -7.0414 105a -0.6240 42.42
100a -6.6927 106a -0.3704 3.18
100a -6.6927 107a -0.2791 5.32

33 singlet∆E (eV): 5.81Osc. strength : 6.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7147 101a -2.2526 5.32
94a -8.5159 102a -1.9709 37.73
95a -7.6603 105a -0.6240 5.16
99a -7.0414 105a -0.6240 12.44
99a -7.0414 106a -0.3704 1.36
100a -6.6927 106a -0.3704 11.43
100a -6.6927 107a -0.2791 13.01
100a -6.6927 109a 0.1307 2.25

34 singlet∆E (eV): 5.87Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3039 108a -0.0379 8.39
99a -7.0414 105a -0.6240 4.48
99a -7.0414 106a -0.3704 53.25
99a -7.0414 107a -0.2791 16.58
99a -7.0414 109a 0.1307 1.06
100a -6.6927 108a -0.0379 3.26
100a -6.6927 109a 0.1307 7.15

35 singlet∆E (eV): 5.92Osc. strength : 3.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7147 102a -1.9709 1.09
97a -7.1500 108a -0.0379 5.42
98a -7.1221 105a -0.6240 8.65
98a -7.1221 106a -0.3704 24.83
98a -7.1221 107a -0.2791 22.09
98a -7.1221 108a -0.0379 21.32
98a -7.1221 109a 0.1307 6.42
98a -7.1221 111a 0.4574 2.2

36 singlet∆E (eV): 5.93Osc. strength : 4.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7147 102a -1.9709 15.03
97a -7.1500 105a -0.6240 4.32
97a -7.1500 106a -0.3704 32.82
97a -7.1500 107a -0.2791 11.98
97a -7.1500 108a -0.0379 11.95
97a -7.1500 110a 0.2065 6.89
97a -7.1500 113a 0.5795 1.1
98a -7.1221 108a -0.0379 6.85
100a -6.6927 108a -0.0379 1.45

37 singlet∆E (eV): 5.93Osc. strength : 3.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7147 102a -1.9709 59.51
93a -8.7147 103a -1.6133 2.27
93a -8.7147 104a -1.5311 3.1
94a -8.5159 103a -1.6133 11.49
94a -8.5159 104a -1.5311 1
97a -7.1500 106a -0.3704 7.17
97a -7.1500 107a -0.2791 2.46
97a -7.1500 108a -0.0379 3.45
97a -7.1500 110a 0.2065 1.79

38 singlet∆E (eV): 5.95Osc. strength : 3.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3039 105a -0.6240 4.26
96a -7.3039 106a -0.3704 14.29
96a -7.3039 107a -0.2791 7.31
99a -7.0414 106a -0.3704 9.34
99a -7.0414 108a -0.0379 18.91
100a -6.6927 106a -0.3704 1.88
100a -6.6927 107a -0.2791 1.68
100a -6.6927 109a 0.1307 32.34
100a -6.6927 111a 0.4574 1.06

39 singlet∆E (eV): 6.01Osc. strength : 1.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.1221 105a -0.6240 89.83
98a -7.1221 106a -0.3704 4.38
98a -7.1221 107a -0.2791 1.08
98a -7.1221 108a -0.0379 2.1

40 singlet∆E (eV): 6.02Osc. strength : 2.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6603 105a -0.6240 2.42
96a -7.3039 106a -0.3704 5.33
96a -7.3039 107a -0.2791 2.15
97a -7.1500 105a -0.6240 1.88
99a -7.0414 108a -0.0379 7.86
99a -7.0414 109a 0.1307 1.03
100a -6.6927 106a -0.3704 2.05
100a -6.6927 107a -0.2791 6.24
100a -6.6927 108a -0.0379 40.73
100a -6.6927 109a 0.1307 16.4

41 singlet∆E (eV): 6.05Osc. strength : 5.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3039 105a -0.6240 3.26
97a -7.1500 105a -0.6240 87.13
97a -7.1500 106a -0.3704 2.35
97a -7.1500 107a -0.2791 1.08
100a -6.6927 109a 0.1307 1.33

42 singlet∆E (eV): 6.07Osc. strength : 7.34E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3039 105a -0.6240 60.78
97a -7.1500 105a -0.6240 5.15
99a -7.0414 107a -0.2791 12.36
100a -6.6927 107a -0.2791 2.19
100a -6.6927 108a -0.0379 5.09
100a -6.6927 109a 0.1307 5.93
100a -6.6927 111a 0.4574 1.21

43 singlet∆E (eV): 6.08Osc. strength : 3.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3039 105a -0.6240 14.06
96a -7.3039 106a -0.3704 1.05
99a -7.0414 106a -0.3704 21.18
99a -7.0414 107a -0.2791 53.63
99a -7.0414 108a -0.0379 2.96

44 singlet∆E (eV): 6.11Osc. strength : 2.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.3155 101a -2.2526 1.06
92a -9.2713 101a -2.2526 53.67
92a -9.2713 102a -1.9709 17.78
92a -9.2713 103a -1.6133 2.5
92a -9.2713 104a -1.5311 9.65
93a -8.7147 103a -1.6133 1.9
94a -8.5159 103a -1.6133 1.41
94a -8.5159 104a -1.5311 3.75

45 singlet∆E (eV): 6.11Osc. strength : 5.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.2713 101a -2.2526 1.85
95a -7.6603 105a -0.6240 1.53
96a -7.3039 105a -0.6240 9.82
96a -7.3039 106a -0.3704 8.72
96a -7.3039 107a -0.2791 3.9
99a -7.0414 106a -0.3704 2.49
99a -7.0414 107a -0.2791 1.05
99a -7.0414 108a -0.0379 12.69
100a -6.6927 108a -0.0379 36
100a -6.6927 109a 0.1307 7.09

46 singlet∆E (eV): 6.16Osc. strength : 5.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.3155 101a -2.2526 41.02
91a -9.3155 102a -1.9709 23.06
91a -9.3155 103a -1.6133 12.15
91a -9.3155 104a -1.5311 3.06
93a -8.7147 103a -1.6133 3.85
94a -8.5159 103a -1.6133 7.47
94a -8.5159 104a -1.5311 2.91

47 singlet∆E (eV): 6.25Osc. strength : 3.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.3155 101a -2.2526 7.18
91a -9.3155 102a -1.9709 2.35
91a -9.3155 103a -1.6133 1.42
93a -8.7147 102a -1.9709 1.3
93a -8.7147 104a -1.5311 1.27
94a -8.5159 103a -1.6133 33.61
94a -8.5159 104a -1.5311 32.92
97a -7.1500 106a -0.3704 2.52
100a -6.6927 110a 0.2065 8.57

48 singlet∆E (eV): 6.28Osc. strength : 3.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.5159 103a -1.6133 6.59
94a -8.5159 104a -1.5311 2.65
95a -7.6603 105a -0.6240 1.71
100a -6.6927 110a 0.2065 75.77
100a -6.6927 113a 0.5795 3.56

49 singlet∆E (eV): 6.29Osc. strength : 1.86E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.2713 101a -2.2526 4.56
93a -8.7147 102a -1.9709 4.18
93a -8.7147 103a -1.6133 7.78
93a -8.7147 104a -1.5311 3.07
94a -8.5159 102a -1.9709 1.31
94a -8.5159 103a -1.6133 28.81
94a -8.5159 104a -1.5311 32.17
96a -7.3039 107a -0.2791 1.14
98a -7.1221 106a -0.3704 5.48

50 singlet∆E (eV): 6.30Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.5159 104a -1.5311 3.67
98a -7.1221 106a -0.3704 47.39
98a -7.1221 107a -0.2791 43.5

51 singlet∆E (eV): 6.33Osc. strength : 1.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7147 103a -1.6133 1.02
94a -8.5159 104a -1.5311 3.01
96a -7.3039 106a -0.3704 1.73
96a -7.3039 107a -0.2791 1.02
97a -7.1500 106a -0.3704 37.71
97a -7.1500 107a -0.2791 47.41
97a -7.1500 108a -0.0379 1.68
97a -7.1500 110a 0.2065 2.37

52 singlet∆E (eV): 6.35Osc. strength : 9.61E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6603 105a -0.6240 1.1
96a -7.3039 106a -0.3704 49.3
96a -7.3039 107a -0.2791 35.95
97a -7.1500 106a -0.3704 1.23
97a -7.1500 107a -0.2791 1.52
99a -7.0414 108a -0.0379 4.29

53 singlet∆E (eV): 6.41Osc. strength : 3.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7147 103a -1.6133 11.84
96a -7.3039 106a -0.3704 2.17
96a -7.3039 107a -0.2791 3.24
96a -7.3039 108a -0.0379 15.62
96a -7.3039 110a 0.2065 1.29
99a -7.0414 106a -0.3704 4.39
99a -7.0414 107a -0.2791 4.07
99a -7.0414 108a -0.0379 3.83
99a -7.0414 109a 0.1307 3.93
99a -7.0414 110a 0.2065 20.42

54 singlet∆E (eV): 6.41Osc. strength : 8.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.3155 101a -2.2526 1.89
92a -9.2713 102a -1.9709 1.57
93a -8.7147 102a -1.9709 1.67
93a -8.7147 103a -1.6133 55.45
93a -8.7147 104a -1.5311 2.98
94a -8.5159 104a -1.5311 7.47
96a -7.3039 107a -0.2791 1.39
96a -7.3039 108a -0.0379 2.02
97a -7.1500 107a -0.2791 2.84
99a -7.0414 109a 0.1307 1.14

55 singlet∆E (eV): 6.44Osc. strength : 2.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3039 106a -0.3704 1.83
96a -7.3039 107a -0.2791 7.18
98a -7.1221 106a -0.3704 1.24
98a -7.1221 107a -0.2791 2.57
98a -7.1221 108a -0.0379 2.08
99a -7.0414 108a -0.0379 19.56
99a -7.0414 109a 0.1307 1.73
99a -7.0414 110a 0.2065 2.85
100a -6.6927 109a 0.1307 3.98
100a -6.6927 111a 0.4574 39.6

56 singlet∆E (eV): 6.45Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.2713 102a -1.9709 1.26
92a -9.2713 104a -1.5311 1.33
93a -8.7147 103a -1.6133 1.29
93a -8.7147 104a -1.5311 5.98
97a -7.1500 107a -0.2791 3.32
97a -7.1500 108a -0.0379 1.22
98a -7.1221 106a -0.3704 11.37
98a -7.1221 107a -0.2791 21.71
98a -7.1221 108a -0.0379 31.03
98a -7.1221 109a 0.1307 2.86

57 singlet∆E (eV): 6.47Osc. strength : 6.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.2713 102a -1.9709 10.98
92a -9.2713 103a -1.6133 6.09
92a -9.2713 104a -1.5311 13.92
93a -8.7147 103a -1.6133 1.14
93a -8.7147 104a -1.5311 15.9
96a -7.3039 106a -0.3704 2.47
96a -7.3039 107a -0.2791 6.43
96a -7.3039 108a -0.0379 1.19
96a -7.3039 110a 0.2065 1.13
97a -7.1500 107a -0.2791 2.63

58 singlet∆E (eV): 6.48Osc. strength : 2.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.2713 102a -1.9709 9.72
92a -9.2713 103a -1.6133 5.94
92a -9.2713 104a -1.5311 14.37
93a -8.7147 104a -1.5311 2.05
95a -7.6603 106a -0.3704 1.37
96a -7.3039 106a -0.3704 5.35
96a -7.3039 107a -0.2791 17.35
96a -7.3039 108a -0.0379 2.24
96a -7.3039 110a 0.2065 1.88
98a -7.1221 108a -0.0379 2.21

59 singlet∆E (eV): 6.50Osc. strength : 2.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.3155 102a -1.9709 4.95
91a -9.3155 103a -1.6133 9.32
91a -9.3155 104a -1.5311 1.14
92a -9.2713 102a -1.9709 3.94
92a -9.2713 103a -1.6133 2.95
92a -9.2713 104a -1.5311 10.59
93a -8.7147 103a -1.6133 2.22
93a -8.7147 104a -1.5311 24.28
96a -7.3039 107a -0.2791 3.56
97a -7.1500 106a -0.3704 2.78

60 singlet∆E (eV): 6.51Osc. strength : 2.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.3155 102a -1.9709 29.48
91a -9.3155 103a -1.6133 42.2
91a -9.3155 104a -1.5311 6.07
92a -9.2713 102a -1.9709 1.18
92a -9.2713 103a -1.6133 2.5
92a -9.2713 104a -1.5311 1.32
93a -8.7147 104a -1.5311 1.22
97a -7.1500 106a -0.3704 1.32
97a -7.1500 107a -0.2791 3.53
97a -7.1500 108a -0.0379 3.17

61 singlet∆E (eV): 6.51Osc. strength : 2.19E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.3155 103a -1.6133 1.09
92a -9.2713 102a -1.9709 1.16
92a -9.2713 103a -1.6133 1.75
92a -9.2713 104a -1.5311 3.46
93a -8.7147 102a -1.9709 2.13
93a -8.7147 104a -1.5311 28.78
97a -7.1500 106a -0.3704 6.67
97a -7.1500 107a -0.2791 11.61
97a -7.1500 108a -0.0379 17.87
97a -7.1500 110a 0.2065 6.68

62 singlet∆E (eV): 6.54Osc. strength : 9.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6603 106a -0.3704 1.33
95a -7.6603 107a -0.2791 2.35
99a -7.0414 109a 0.1307 1.1
100a -6.6927 109a 0.1307 2.28
100a -6.6927 110a 0.2065 1.65
100a -6.6927 111a 0.4574 3.14
100a -6.6927 112a 0.5442 31.4
100a -6.6927 113a 0.5795 34.2
100a -6.6927 114a 0.6789 3.56
100a -6.6927 115a 0.7919 4.35

63 singlet∆E (eV): 6.55Osc. strength : 6.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6603 105a -0.6240 2.07
95a -7.6603 106a -0.3704 33.32
95a -7.6603 107a -0.2791 22.82
95a -7.6603 109a 0.1307 9.85
95a -7.6603 110a 0.2065 1.14
99a -7.0414 108a -0.0379 1.1
99a -7.0414 109a 0.1307 3.19
100a -6.6927 108a -0.0379 1.09
100a -6.6927 111a 0.4574 1.79
100a -6.6927 112a 0.5442 10.3

64 singlet∆E (eV): 6.56Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3039 107a -0.2791 1.01
96a -7.3039 108a -0.0379 4.15
96a -7.3039 110a 0.2065 1.18
96a -7.3039 111a 0.4574 2.76
99a -7.0414 108a -0.0379 1.75
99a -7.0414 109a 0.1307 23.36
99a -7.0414 110a 0.2065 21.49
99a -7.0414 111a 0.4574 4.01
99a -7.0414 112a 0.5442 1.08
100a -6.6927 111a 0.4574 2.57

65 singlet∆E (eV): 6.60Osc. strength : 2.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6603 106a -0.3704 13.49
95a -7.6603 107a -0.2791 1.52
96a -7.3039 108a -0.0379 1.08
96a -7.3039 110a 0.2065 1
97a -7.1500 110a 0.2065 1.14
99a -7.0414 109a 0.1307 12.76
99a -7.0414 110a 0.2065 3
99a -7.0414 112a 0.5442 1.09
100a -6.6927 108a -0.0379 3.21
100a -6.6927 111a 0.4574 4.46

66 singlet∆E (eV): 6.63Osc. strength : 6.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6603 105a -0.6240 1.37
95a -7.6603 106a -0.3704 4.08
95a -7.6603 107a -0.2791 3.06
96a -7.3039 108a -0.0379 1.37
97a -7.1500 116a 0.8164 1.17
98a -7.1221 108a -0.0379 3.61
98a -7.1221 109a 0.1307 14.52
98a -7.1221 110a 0.2065 7.74
98a -7.1221 111a 0.4574 18.96
98a -7.1221 112a 0.5442 1.5

67 singlet∆E (eV): 6.64Osc. strength : 3.12E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.7474 101a -2.2526 3.63
95a -7.6603 105a -0.6240 7.39
95a -7.6603 106a -0.3704 17.46
95a -7.6603 107a -0.2791 21.02
95a -7.6603 108a -0.0379 1.41
96a -7.3039 108a -0.0379 3.31
96a -7.3039 110a 0.2065 1.31
98a -7.1221 109a 0.1307 2.36
98a -7.1221 110a 0.2065 1.27
98a -7.1221 111a 0.4574 3.05

68 singlet∆E (eV): 6.66Osc. strength : 2.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6603 106a -0.3704 1.15
95a -7.6603 107a -0.2791 1.2
96a -7.3039 108a -0.0379 8.77
96a -7.3039 110a 0.2065 1.8
97a -7.1500 108a -0.0379 14.41
97a -7.1500 109a 0.1307 3.04
97a -7.1500 110a 0.2065 25.2
97a -7.1500 112a 0.5442 8.44
97a -7.1500 113a 0.5795 1.26
97a -7.1500 115a 0.7919 14.79

69 singlet∆E (eV): 6.66Osc. strength : 2.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.7474 101a -2.2526 1.32
95a -7.6603 107a -0.2791 3.89
96a -7.3039 108a -0.0379 13.25
96a -7.3039 109a 0.1307 1.92
96a -7.3039 110a 0.2065 7.44
96a -7.3039 111a 0.4574 1.59
96a -7.3039 116a 0.8164 2.01
97a -7.1500 108a -0.0379 3.79
97a -7.1500 110a 0.2065 6.6
97a -7.1500 115a 0.7919 3.68

70 singlet∆E (eV): 6.70Osc. strength : 7.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3039 108a -0.0379 10.39
96a -7.3039 109a 0.1307 2.07
96a -7.3039 110a 0.2065 2.28
96a -7.3039 116a 0.8164 2.34
97a -7.1500 110a 0.2065 2.61
97a -7.1500 112a 0.5442 1.03
97a -7.1500 113a 0.5795 1.12
97a -7.1500 115a 0.7919 31.86
98a -7.1221 115a 0.7919 1.19
98a -7.1221 116a 0.8164 2.01

71 singlet∆E (eV): 6.70Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3039 108a -0.0379 6.45
96a -7.3039 110a 0.2065 2.04
96a -7.3039 116a 0.8164 1.64
97a -7.1500 108a -0.0379 9.59
97a -7.1500 110a 0.2065 17.73
97a -7.1500 115a 0.7919 26.02
98a -7.1221 115a 0.7919 1.62
99a -7.0414 109a 0.1307 5.59
99a -7.0414 110a 0.2065 1.39
99a -7.0414 111a 0.4574 1.65

72 singlet∆E (eV): 6.73Osc. strength : 5.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.1500 116a 0.8164 1.61
98a -7.1221 108a -0.0379 6.32
98a -7.1221 109a 0.1307 28.25
98a -7.1221 111a 0.4574 4.54
98a -7.1221 114a 0.6789 6.85
98a -7.1221 116a 0.8164 37.13
98a -7.1221 119a 1.0925 1.52
98a -7.1221 122a 1.4435 1.11

73 singlet∆E (eV): 6.74Osc. strength : 2.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.7474 101a -2.2526 87.96
95a -7.6603 106a -0.3704 1.54
95a -7.6603 107a -0.2791 1.65

74 singlet∆E (eV): 6.74Osc. strength : 4.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.7474 101a -2.2526 2.42
96a -7.3039 109a 0.1307 4.94
96a -7.3039 110a 0.2065 1.27
96a -7.3039 112a 0.5442 8.55
96a -7.3039 115a 0.7919 11.84
96a -7.3039 116a 0.8164 2.84
98a -7.1221 109a 0.1307 1.39
99a -7.0414 108a -0.0379 3.54
99a -7.0414 110a 0.2065 1.43
99a -7.0414 112a 0.5442 8.71

75 singlet∆E (eV): 6.78Osc. strength : 5.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3039 115a 0.7919 1.1
97a -7.1500 108a -0.0379 4.68
97a -7.1500 109a 0.1307 42.36
97a -7.1500 112a 0.5442 8.32
97a -7.1500 113a 0.5795 2.06
97a -7.1500 114a 0.6789 1.85
97a -7.1500 115a 0.7919 2.01
98a -7.1221 109a 0.1307 4.47
98a -7.1221 110a 0.2065 4.08
98a -7.1221 112a 0.5442 1.12

76 singlet∆E (eV): 6.78Osc. strength : 7.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3039 108a -0.0379 1.9
96a -7.3039 116a 0.8164 5.05
97a -7.1500 109a 0.1307 14.49
97a -7.1500 112a 0.5442 2.32
99a -7.0414 114a 0.6789 1.46
99a -7.0414 116a 0.8164 9.2
100a -6.6927 112a 0.5442 6.53
100a -6.6927 114a 0.6789 49.21

77 singlet∆E (eV): 6.79Osc. strength : 3.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3039 110a 0.2065 4.7
96a -7.3039 116a 0.8164 1.98
97a -7.1500 109a 0.1307 5.59
97a -7.1500 110a 0.2065 2.6
97a -7.1500 112a 0.5442 1.12
98a -7.1221 108a -0.0379 6.63
98a -7.1221 109a 0.1307 5.23
98a -7.1221 110a 0.2065 39.89
98a -7.1221 112a 0.5442 1.64
98a -7.1221 113a 0.5795 5.86

78 singlet∆E (eV): 6.80Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3039 108a -0.0379 1.13
96a -7.3039 109a 0.1307 6.56
96a -7.3039 110a 0.2065 9.68
96a -7.3039 111a 0.4574 1.63
96a -7.3039 115a 0.7919 3.52
96a -7.3039 116a 0.8164 2.92
97a -7.1500 109a 0.1307 2
98a -7.1221 110a 0.2065 9.97
98a -7.1221 113a 0.5795 1.3
99a -7.0414 109a 0.1307 4.53

79 singlet∆E (eV): 6.82Osc. strength : 7.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3039 109a 0.1307 20.45
96a -7.3039 110a 0.2065 16.44
96a -7.3039 111a 0.4574 2.8
96a -7.3039 112a 0.5442 1.25
96a -7.3039 115a 0.7919 4.22
97a -7.1500 109a 0.1307 2.24
97a -7.1500 110a 0.2065 1.04
98a -7.1221 110a 0.2065 4.82
99a -7.0414 108a -0.0379 1.67
99a -7.0414 109a 0.1307 2.45

80 singlet∆E (eV): 6.83Osc. strength : 4.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.8984 101a -2.2526 93.4

81 singlet∆E (eV): 6.92Osc. strength : 4.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6603 105a -0.6240 1.5
96a -7.3039 108a -0.0379 2.99
96a -7.3039 110a 0.2065 4.31
96a -7.3039 111a 0.4574 1.12
96a -7.3039 112a 0.5442 1.14
96a -7.3039 113a 0.5795 1.24
96a -7.3039 115a 0.7919 3.58
96a -7.3039 118a 0.9737 1.11
99a -7.0414 107a -0.2791 1.04
99a -7.0414 109a 0.1307 5.21

82 singlet∆E (eV): 6.94Osc. strength : 3.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6603 105a -0.6240 6.59
95a -7.6603 106a -0.3704 1.18
95a -7.6603 108a -0.0379 4.16
95a -7.6603 109a 0.1307 2.94
96a -7.3039 108a -0.0379 1.22
96a -7.3039 112a 0.5442 1.08
99a -7.0414 111a 0.4574 3.87
99a -7.0414 113a 0.5795 3.71
100a -6.6927 110a 0.2065 2.39
100a -6.6927 112a 0.5442 2.04

83 singlet∆E (eV): 6.95Osc. strength : 1.97E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.7474 102a -1.9709 2.59
92a -9.2713 103a -1.6133 42.33
92a -9.2713 104a -1.5311 20.16
95a -7.6603 105a -0.6240 9.22
95a -7.6603 107a -0.2791 1.25
95a -7.6603 108a -0.0379 3.48
99a -7.0414 112a 0.5442 1.9
100a -6.6927 107a -0.2791 1.15
100a -6.6927 117a 0.9167 2.11

84 singlet∆E (eV): 6.96Osc. strength : 2.94E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.7474 102a -1.9709 6.83
92a -9.2713 103a -1.6133 22.52
92a -9.2713 104a -1.5311 11.39
95a -7.6603 105a -0.6240 15.33
95a -7.6603 106a -0.3704 1.39
95a -7.6603 107a -0.2791 1.47
95a -7.6603 108a -0.0379 8.92
95a -7.6603 109a 0.1307 2.15
99a -7.0414 111a 0.4574 1.11
99a -7.0414 112a 0.5442 2.53

85 singlet∆E (eV): 6.99Osc. strength : 3.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.7474 102a -1.9709 3.19
95a -7.6603 107a -0.2791 3.65
95a -7.6603 108a -0.0379 2.28
95a -7.6603 109a 0.1307 8.83
96a -7.3039 109a 0.1307 22.34
96a -7.3039 110a 0.2065 6.79
96a -7.3039 117a 0.9167 1.09
97a -7.1500 112a 0.5442 1.88
99a -7.0414 111a 0.4574 14.08
99a -7.0414 112a 0.5442 6.94

86 singlet∆E (eV): 6.99Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.7474 102a -1.9709 3.19
95a -7.6603 107a -0.2791 1.62
95a -7.6603 109a 0.1307 5.22
97a -7.1500 108a -0.0379 2.04
97a -7.1500 109a 0.1307 9.21
97a -7.1500 112a 0.5442 31.56
97a -7.1500 113a 0.5795 4.35
97a -7.1500 114a 0.6789 3.59
97a -7.1500 117a 0.9167 1.81
97a -7.1500 118a 0.9737 1.26

87 singlet∆E (eV): 7.00Osc. strength : 5.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.7474 102a -1.9709 78.33
95a -7.6603 105a -0.6240 3.13
95a -7.6603 108a -0.0379 4.3
97a -7.1500 112a 0.5442 1.94
100a -6.6927 115a 0.7919 1.31

88 singlet∆E (eV): 7.01Osc. strength : 4.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.7474 102a -1.9709 1.01
95a -7.6603 108a -0.0379 1.44
96a -7.3039 109a 0.1307 2.24
97a -7.1500 109a 0.1307 5.79
97a -7.1500 111a 0.4574 1.08
97a -7.1500 112a 0.5442 4.8
98a -7.1221 109a 0.1307 13.12
98a -7.1221 110a 0.2065 10.22
98a -7.1221 111a 0.4574 30.94
98a -7.1221 112a 0.5442 4.22

89 singlet∆E (eV): 7.02Osc. strength : 3.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6603 105a -0.6240 2.08
95a -7.6603 107a -0.2791 2.24
95a -7.6603 108a -0.0379 15.93
95a -7.6603 113a 0.5795 1.04
96a -7.3039 110a 0.2065 7.32
96a -7.3039 112a 0.5442 1.04
99a -7.0414 111a 0.4574 9.88
99a -7.0414 113a 0.5795 1.74
99a -7.0414 118a 0.9737 1.24
100a -6.6927 111a 0.4574 1.48

90 singlet∆E (eV): 7.02Osc. strength : 4.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6603 105a -0.6240 1.38
95a -7.6603 106a -0.3704 2.43
95a -7.6603 107a -0.2791 5.54
95a -7.6603 109a 0.1307 42.9
95a -7.6603 111a 0.4574 1.94
96a -7.3039 109a 0.1307 7.34
97a -7.1500 109a 0.1307 1.15
97a -7.1500 112a 0.5442 4.05
99a -7.0414 114a 0.6789 3.66
100a -6.6927 111a 0.4574 1.74

91 singlet∆E (eV): 7.03Osc. strength : 1.23E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6603 105a -0.6240 2.97
95a -7.6603 108a -0.0379 34.57
95a -7.6603 109a 0.1307 9.39
95a -7.6603 111a 0.4574 1.26
95a -7.6603 113a 0.5795 2.73
96a -7.3039 109a 0.1307 2.5
96a -7.3039 110a 0.2065 3.51
96a -7.3039 113a 0.5795 1.19
98a -7.1221 109a 0.1307 1.1
98a -7.1221 111a 0.4574 3.33

92 singlet∆E (eV): 7.04Osc. strength : 3.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.3155 103a -1.6133 10.38
91a -9.3155 104a -1.5311 82.34

93 singlet∆E (eV): 7.05Osc. strength : 2.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.3155 104a -1.5311 2.04
95a -7.6603 105a -0.6240 1.17
95a -7.6603 107a -0.2791 1.01
95a -7.6603 108a -0.0379 4.35
96a -7.3039 108a -0.0379 1.21
96a -7.3039 110a 0.2065 2.42
96a -7.3039 113a 0.5795 2.49
98a -7.1221 109a 0.1307 2.02
98a -7.1221 111a 0.4574 6.57
99a -7.0414 112a 0.5442 4.75

94 singlet∆E (eV): 7.06Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.8984 102a -1.9709 1.05
95a -7.6603 109a 0.1307 2.95
96a -7.3039 109a 0.1307 8.06
96a -7.3039 110a 0.2065 1.34
96a -7.3039 111a 0.4574 1.22
96a -7.3039 112a 0.5442 3.65
96a -7.3039 114a 0.6789 2.21
97a -7.1500 112a 0.5442 1.63
99a -7.0414 111a 0.4574 2.8
99a -7.0414 112a 0.5442 1

95 singlet∆E (eV): 7.07Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.8984 102a -1.9709 11.31
96a -7.3039 110a 0.2065 1.02
99a -7.0414 111a 0.4574 1.24
99a -7.0414 113a 0.5795 8.83
99a -7.0414 116a 0.8164 1.51
100a -6.6927 115a 0.7919 36.2
100a -6.6927 116a 0.8164 7.36
100a -6.6927 119a 1.0925 6.86
100a -6.6927 120a 1.1894 5.79
100a -6.6927 121a 1.3458 1.21

96 singlet∆E (eV): 7.09Osc. strength : 9.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.8984 102a -1.9709 78.62
99a -7.0414 113a 0.5795 1.93
100a -6.6927 115a 0.7919 3.33
100a -6.6927 116a 0.8164 2.12
100a -6.6927 120a 1.1894 1.47

97 singlet∆E (eV): 7.10Osc. strength : 6.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.1500 113a 0.5795 1.79
98a -7.1221 109a 0.1307 4.82
98a -7.1221 110a 0.2065 8.04
98a -7.1221 112a 0.5442 13.34
98a -7.1221 113a 0.5795 51.8
98a -7.1221 115a 0.7919 1.88
98a -7.1221 117a 0.9167 2.34
98a -7.1221 119a 1.0925 7.28
98a -7.1221 121a 1.3458 1.62

98 singlet∆E (eV): 7.10Osc. strength : 2.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.8984 102a -1.9709 1.14
97a -7.1500 112a 0.5442 1.3
97a -7.1500 114a 0.6789 1.24
98a -7.1221 108a -0.0379 4.36
98a -7.1221 109a 0.1307 1.13
98a -7.1221 111a 0.4574 4.72
98a -7.1221 112a 0.5442 12.74
98a -7.1221 113a 0.5795 6.72
98a -7.1221 114a 0.6789 39.63
98a -7.1221 116a 0.8164 3.41

99 singlet∆E (eV): 7.12Osc. strength : 1.31E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.5159 105a -0.6240 4.44
95a -7.6603 105a -0.6240 5.2
95a -7.6603 107a -0.2791 2.13
95a -7.6603 108a -0.0379 1.16
96a -7.3039 109a 0.1307 1.31
96a -7.3039 110a 0.2065 2.38
96a -7.3039 111a 0.4574 2.06
96a -7.3039 112a 0.5442 2.95
98a -7.1221 114a 0.6789 1.48
99a -7.0414 113a 0.5795 1.94

100 singlet∆E (eV): 7.14Osc. strength : 4.08E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.1500 108a -0.0379 1.76
97a -7.1500 109a 0.1307 1.54
97a -7.1500 111a 0.4574 46.09
97a -7.1500 112a 0.5442 3
97a -7.1500 113a 0.5795 2.43
97a -7.1500 114a 0.6789 24.51
97a -7.1500 116a 0.8164 3.93
97a -7.1500 118a 0.9737 2.79
97a -7.1500 119a 1.0925 1.5
97a -7.1500 123a 1.5344 1.05

101 singlet∆E (eV): 7.16Osc. strength : 1.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.5159 105a -0.6240 6.38
96a -7.3039 116a 0.8164 2.53
99a -7.0414 111a 0.4574 1.51
99a -7.0414 112a 0.5442 1.98
99a -7.0414 114a 0.6789 13.7
99a -7.0414 116a 0.8164 3.42
100a -6.6927 114a 0.6789 2.92
100a -6.6927 116a 0.8164 25.13
100a -6.6927 118a 0.9737 3.15
100a -6.6927 119a 1.0925 26.82

102 singlet∆E (eV): 7.16Osc. strength : 4.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.7474 105a -0.6240 1.9
94a -8.5159 105a -0.6240 70.19
95a -7.6603 105a -0.6240 1.39
95a -7.6603 110a 0.2065 1.19
99a -7.0414 113a 0.5795 2.28
99a -7.0414 117a 0.9167 1.39
100a -6.6927 116a 0.8164 1.22
100a -6.6927 119a 1.0925 4.2
100a -6.6927 120a 1.1894 4.44

103 singlet∆E (eV): 7.18Osc. strength : 5.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.5159 105a -0.6240 7.91
96a -7.3039 111a 0.4574 1.33
99a -7.0414 113a 0.5795 3.75
99a -7.0414 117a 0.9167 1.17
99a -7.0414 118a 0.9737 1.85
100a -6.6927 116a 0.8164 6.13
100a -6.6927 118a 0.9737 1.99
100a -6.6927 119a 1.0925 3.44
100a -6.6927 120a 1.1894 50.57
100a -6.6927 121a 1.3458 2.76

104 singlet∆E (eV): 7.18Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.5159 105a -0.6240 1.59
96a -7.3039 109a 0.1307 1.69
96a -7.3039 111a 0.4574 16.21
96a -7.3039 112a 0.5442 4.9
96a -7.3039 113a 0.5795 1.13
96a -7.3039 114a 0.6789 13.87
96a -7.3039 118a 0.9737 1.76
99a -7.0414 113a 0.5795 2.18
99a -7.0414 116a 0.8164 3.89
99a -7.0414 117a 0.9167 6.29

105 singlet∆E (eV): 7.20Osc. strength : 6.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6603 110a 0.2065 1.04
96a -7.3039 110a 0.2065 1.26
96a -7.3039 111a 0.4574 12.06
96a -7.3039 112a 0.5442 1.98
96a -7.3039 113a 0.5795 2.03
97a -7.1500 109a 0.1307 3.07
97a -7.1500 110a 0.2065 2.75
97a -7.1500 111a 0.4574 24.97
97a -7.1500 114a 0.6789 25.78
97a -7.1500 118a 0.9737 1.07

106 singlet∆E (eV): 7.21Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6603 110a 0.2065 1.39
96a -7.3039 109a 0.1307 1.97
96a -7.3039 110a 0.2065 1.7
96a -7.3039 111a 0.4574 25.74
96a -7.3039 112a 0.5442 7.44
96a -7.3039 113a 0.5795 1.17
96a -7.3039 114a 0.6789 3.37
97a -7.1500 110a 0.2065 1.3
97a -7.1500 111a 0.4574 11.95
97a -7.1500 114a 0.6789 8.22

107 singlet∆E (eV): 7.22Osc. strength : 2.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6603 110a 0.2065 4.67
96a -7.3039 110a 0.2065 1.54
96a -7.3039 113a 0.5795 9.31
96a -7.3039 114a 0.6789 9.62
96a -7.3039 118a 0.9737 1.46
97a -7.1500 111a 0.4574 1.04
97a -7.1500 113a 0.5795 2.11
97a -7.1500 114a 0.6789 4.01
97a -7.1500 117a 0.9167 1.43
99a -7.0414 112a 0.5442 5.76

108 singlet∆E (eV): 7.26Osc. strength : 5.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6603 106a -0.3704 1.39
95a -7.6603 108a -0.0379 4.37
95a -7.6603 110a 0.2065 61.39
95a -7.6603 111a 0.4574 2.94
95a -7.6603 113a 0.5795 2.79
96a -7.3039 111a 0.4574 2.76
99a -7.0414 117a 0.9167 9.16
99a -7.0414 118a 0.9737 1.31
100a -6.6927 105a -0.6240 1.11

109 singlet∆E (eV): 7.28Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3039 112a 0.5442 1.71
96a -7.3039 113a 0.5795 1.12
97a -7.1500 110a 0.2065 5.11
97a -7.1500 111a 0.4574 1.33
97a -7.1500 112a 0.5442 5.13
97a -7.1500 113a 0.5795 34.68
97a -7.1500 115a 0.7919 1.9
97a -7.1500 116a 0.8164 1.36
97a -7.1500 117a 0.9167 8.21
97a -7.1500 118a 0.9737 18.49

110 singlet∆E (eV): 7.28Osc. strength : 3.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6603 110a 0.2065 1.49
96a -7.3039 113a 0.5795 1.25
97a -7.1500 112a 0.5442 1.27
97a -7.1500 113a 0.5795 2.84
97a -7.1500 117a 0.9167 1.8
98a -7.1221 109a 0.1307 1.19
98a -7.1221 112a 0.5442 34.15
98a -7.1221 113a 0.5795 9.59
98a -7.1221 114a 0.6789 11.46
98a -7.1221 116a 0.8164 2.98

111 singlet∆E (eV): 7.29Osc. strength : 2.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.3967 101a -2.2526 2.77
93a -8.7147 105a -0.6240 13.78
94a -8.5159 106a -0.3704 1.49
96a -7.3039 111a 0.4574 2.51
96a -7.3039 112a 0.5442 16.95
96a -7.3039 114a 0.6789 4.33
96a -7.3039 117a 0.9167 3.83
97a -7.1500 113a 0.5795 2.21
99a -7.0414 112a 0.5442 1.5
99a -7.0414 113a 0.5795 3.19

112 singlet∆E (eV): 7.30Osc. strength : 2.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.4986 101a -2.2526 3.1
88a -10.3967 101a -2.2526 9.88
93a -8.7147 105a -0.6240 54.47
94a -8.5159 106a -0.3704 3.26
96a -7.3039 112a 0.5442 6.01
96a -7.3039 114a 0.6789 1.69
96a -7.3039 117a 0.9167 1.44
99a -7.0414 117a 0.9167 1.75
99a -7.0414 118a 0.9737 2.09
100a -6.6927 121a 1.3458 3.03

113 singlet∆E (eV): 7.32Osc. strength : 1.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.4986 101a -2.2526 3.34
88a -10.3967 101a -2.2526 9.89
93a -8.7147 105a -0.6240 10.36
95a -7.6603 110a 0.2065 2.24
96a -7.3039 111a 0.4574 1.47
96a -7.3039 112a 0.5442 4.7
96a -7.3039 113a 0.5795 8.46
96a -7.3039 117a 0.9167 2.03
98a -7.1221 112a 0.5442 3.67
98a -7.1221 114a 0.6789 1.77

114 singlet∆E (eV): 7.33Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7183 101a -2.2526 2.88
87a -10.4986 101a -2.2526 8
88a -10.3967 101a -2.2526 30.61
93a -8.7147 105a -0.6240 4.09
94a -8.5159 106a -0.3704 4.53
96a -7.3039 111a 0.4574 1.29
96a -7.3039 113a 0.5795 10.48
98a -7.1221 111a 0.4574 1.33
98a -7.1221 112a 0.5442 5.27
98a -7.1221 114a 0.6789 1.67

115 singlet∆E (eV): 7.34Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.4986 101a -2.2526 1.95
88a -10.3967 101a -2.2526 9.74
93a -8.7147 105a -0.6240 2.7
96a -7.3039 112a 0.5442 6.34
96a -7.3039 113a 0.5795 3.64
96a -7.3039 117a 0.9167 1.53
97a -7.1500 113a 0.5795 2.98
97a -7.1500 117a 0.9167 9.65
97a -7.1500 118a 0.9737 5.62
98a -7.1221 111a 0.4574 1.31

116 singlet∆E (eV): 7.34Osc. strength : 2.55E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.5159 106a -0.3704 7.24
96a -7.3039 113a 0.5795 2.47
97a -7.1500 111a 0.4574 3.24
97a -7.1500 112a 0.5442 2.37
97a -7.1500 113a 0.5795 11.67
97a -7.1500 117a 0.9167 4.7
97a -7.1500 118a 0.9737 6.65
98a -7.1221 111a 0.4574 1.03
98a -7.1221 112a 0.5442 5.12
98a -7.1221 113a 0.5795 2.13

117 singlet∆E (eV): 7.35Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7147 105a -0.6240 5.16
93a -8.7147 108a -0.0379 1.85
94a -8.5159 106a -0.3704 54.69
94a -8.5159 107a -0.2791 7.99
97a -7.1500 113a 0.5795 4.95
97a -7.1500 117a 0.9167 4.68
97a -7.1500 118a 0.9737 3.78
100a -6.6927 121a 1.3458 2.13

118 singlet∆E (eV): 7.36Osc. strength : 6.44E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.5159 106a -0.3704 5.86
96a -7.3039 111a 0.4574 3.71
96a -7.3039 112a 0.5442 4.08
96a -7.3039 113a 0.5795 22.26
97a -7.1500 113a 0.5795 6.25
97a -7.1500 117a 0.9167 9.86
97a -7.1500 118a 0.9737 5.06
98a -7.1221 112a 0.5442 2.66
98a -7.1221 117a 0.9167 10.92
99a -7.0414 113a 0.5795 1.26

119 singlet∆E (eV): 7.41Osc. strength : 8.50E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7147 106a -0.3704 2.8
94a -8.5159 108a -0.0379 1.47
95a -7.6603 111a 0.4574 1.81
95a -7.6603 113a 0.5795 1.14
96a -7.3039 111a 0.4574 1.83
96a -7.3039 112a 0.5442 4.14
96a -7.3039 113a 0.5795 1.83
96a -7.3039 114a 0.6789 30.88
96a -7.3039 117a 0.9167 13.6
96a -7.3039 118a 0.9737 8.63

120 singlet∆E (eV): 7.43Osc. strength : 4.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.4986 101a -2.2526 5.1
90a -9.7474 103a -1.6133 43.65
90a -9.7474 105a -0.6240 10.85
90a -9.7474 107a -0.2791 1.2
93a -8.7147 106a -0.3704 1.46
94a -8.5159 106a -0.3704 4.19
94a -8.5159 107a -0.2791 24.95

121 singlet∆E (eV): 7.44Osc. strength : 8.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.4986 101a -2.2526 2.49
90a -9.7474 103a -1.6133 2.88
95a -7.6603 110a 0.2065 1.39
95a -7.6603 111a 0.4574 47.84
95a -7.6603 113a 0.5795 8.98
95a -7.6603 115a 0.7919 1.18
95a -7.6603 116a 0.8164 1.6
95a -7.6603 117a 0.9167 1.63
95a -7.6603 119a 1.0925 1.66
95a -7.6603 120a 1.1894 1.14

122 singlet∆E (eV): 7.46Osc. strength : 6.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.7474 103a -1.6133 26.34
90a -9.7474 105a -0.6240 2.52
93a -8.7147 106a -0.3704 9.18
94a -8.5159 106a -0.3704 5.73
94a -8.5159 107a -0.2791 40.84
95a -7.6603 111a 0.4574 3.82

123 singlet∆E (eV): 7.46Osc. strength : 5.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.4986 101a -2.2526 20.8
88a -10.3967 101a -2.2526 2.25
93a -8.7147 106a -0.3704 1.38
95a -7.6603 111a 0.4574 13.91
95a -7.6603 112a 0.5442 1.29
96a -7.3039 113a 0.5795 1.78
99a -7.0414 118a 0.9737 1.28
99a -7.0414 119a 1.0925 1.4
100a -6.6927 120a 1.1894 1.01
100a -6.6927 121a 1.3458 1.37

124 singlet∆E (eV): 7.48Osc. strength : 5.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.4986 101a -2.2526 1.5
93a -8.7147 106a -0.3704 3.42
93a -8.7147 107a -0.2791 1.26
94a -8.5159 107a -0.2791 3.06
95a -7.6603 109a 0.1307 1.12
95a -7.6603 110a 0.2065 3.7
95a -7.6603 111a 0.4574 2.23
95a -7.6603 112a 0.5442 26.74
95a -7.6603 113a 0.5795 30.91
95a -7.6603 114a 0.6789 3.03

125 singlet∆E (eV): 7.49Osc. strength : 3.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.7474 103a -1.6133 3.24
93a -8.7147 106a -0.3704 43.54
93a -8.7147 107a -0.2791 6.54
94a -8.5159 107a -0.2791 5.63
94a -8.5159 108a -0.0379 7.88
95a -7.6603 111a 0.4574 5.08
95a -7.6603 113a 0.5795 8.69
96a -7.3039 111a 0.4574 1.32
96a -7.3039 114a 0.6789 2.23
99a -7.0414 118a 0.9737 1.49

126 singlet∆E (eV): 7.49Osc. strength : 3.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.4986 101a -2.2526 35.71
87a -10.4986 102a -1.9709 6.84
88a -10.3967 101a -2.2526 10.71
90a -9.7474 103a -1.6133 2.41
93a -8.7147 107a -0.2791 1.19
100a -6.6927 121a 1.3458 1.19
100a -6.6927 122a 1.4435 1.33
100a -6.6927 123a 1.5344 23.8
100a -6.6927 125a 1.6514 1.19
100a -6.6927 127a 1.7976 1.56

127 singlet∆E (eV): 7.52Osc. strength : 2.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.6603 112a 0.5442 19.25
95a -7.6603 113a 0.5795 1.06
95a -7.6603 114a 0.6789 2.68
96a -7.3039 111a 0.4574 1.06
96a -7.3039 112a 0.5442 2.97
96a -7.3039 113a 0.5795 7.01
96a -7.3039 114a 0.6789 1.24
96a -7.3039 115a 0.7919 1.43
96a -7.3039 117a 0.9167 9.8
99a -7.0414 115a 0.7919 6.84

128 singlet∆E (eV): 7.53Osc. strength : 6.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.4986 102a -1.9709 2.05
88a -10.3967 102a -1.9709 8.95
90a -9.7474 103a -1.6133 3.22
90a -9.7474 104a -1.5311 2.14
90a -9.7474 105a -0.6240 10.88
93a -8.7147 106a -0.3704 3.32
93a -8.7147 107a -0.2791 2.52
94a -8.5159 107a -0.2791 1.15
94a -8.5159 108a -0.0379 1.05
95a -7.6603 108a -0.0379 2.33

129 singlet∆E (eV): 7.54Osc. strength : 3.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7183 101a -2.2526 1.81
86a -10.7183 102a -1.9709 1.77
87a -10.4986 102a -1.9709 5.45
88a -10.3967 102a -1.9709 47.34
90a -9.7474 105a -0.6240 2.7
93a -8.7147 106a -0.3704 2.68
95a -7.6603 112a 0.5442 4.99
95a -7.6603 113a 0.5795 5.69
96a -7.3039 116a 0.8164 1.08
96a -7.3039 117a 0.9167 2.83

130 singlet∆E (eV): 7.55Osc. strength : 4.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.4986 102a -1.9709 1.49
88a -10.3967 102a -1.9709 7.11
89a -9.8984 103a -1.6133 11.38
96a -7.3039 115a 0.7919 1.59
96a -7.3039 116a 0.8164 1.85
96a -7.3039 118a 0.9737 1.3
97a -7.1500 117a 0.9167 1.29
97a -7.1500 118a 0.9737 1.25
98a -7.1221 115a 0.7919 2.15
99a -7.0414 116a 0.8164 1.44

131 singlet∆E (eV): 7.55Osc. strength : 2.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.1500 115a 0.7919 2.67
98a -7.1221 113a 0.5795 3.28
98a -7.1221 114a 0.6789 2.61
98a -7.1221 115a 0.7919 73.24
98a -7.1221 118a 0.9737 5.27
98a -7.1221 122a 1.4435 1.49

132 singlet∆E (eV): 7.55Osc. strength : 1.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.3967 102a -1.9709 8.54
90a -9.7474 103a -1.6133 10.33
90a -9.7474 104a -1.5311 14.75
90a -9.7474 105a -0.6240 38.9
91a -9.3155 105a -0.6240 1.93
93a -8.7147 107a -0.2791 1.16
95a -7.6603 112a 0.5442 3.34
95a -7.6603 113a 0.5795 6.84
100a -6.6927 122a 1.4435 1.55

133 singlet∆E (eV): 7.56Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3039 114a 0.6789 1.63
96a -7.3039 116a 0.8164 2.67
96a -7.3039 117a 0.9167 2.26
97a -7.1500 112a 0.5442 2.12
97a -7.1500 114a 0.6789 9.92
97a -7.1500 115a 0.7919 3.71
97a -7.1500 116a 0.8164 3.64
97a -7.1500 117a 0.9167 28.62
97a -7.1500 118a 0.9737 22.42
97a -7.1500 119a 1.0925 1.28

134 singlet∆E (eV): 7.57Osc. strength : 5.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.3967 102a -1.9709 2.1
89a -9.8984 103a -1.6133 56.39
91a -9.3155 103a -1.6133 1
96a -7.3039 115a 0.7919 5.56
99a -7.0414 115a 0.7919 2.23
100a -6.6927 122a 1.4435 7.76
100a -6.6927 124a 1.6322 4.85
100a -6.6927 125a 1.6514 2.61
100a -6.6927 126a 1.7705 1.8

135 singlet∆E (eV): 7.57Osc. strength : 3.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.3967 102a -1.9709 1.87
90a -9.7474 104a -1.5311 2.08
93a -8.7147 107a -0.2791 3.08
96a -7.3039 113a 0.5795 3.53
96a -7.3039 114a 0.6789 1.64
96a -7.3039 115a 0.7919 3.6
96a -7.3039 116a 0.8164 9.99
96a -7.3039 117a 0.9167 10.8
96a -7.3039 118a 0.9737 1.12
97a -7.1500 114a 0.6789 1.06

136 singlet∆E (eV): 7.58Osc. strength : 4.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.8984 103a -1.6133 8.11
90a -9.7474 104a -1.5311 2.92
90a -9.7474 105a -0.6240 1.43
93a -8.7147 106a -0.3704 1.32
96a -7.3039 115a 0.7919 32.12
97a -7.1500 116a 0.8164 1.39
98a -7.1221 114a 0.6789 1.35
98a -7.1221 118a 0.9737 2.8
98a -7.1221 119a 1.0925 3.11
99a -7.0414 115a 0.7919 15.03

137 singlet∆E (eV): 7.59Osc. strength : 9.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.7474 104a -1.5311 10.44
90a -9.7474 105a -0.6240 1.07
93a -8.7147 106a -0.3704 2.32
93a -8.7147 107a -0.2791 10.78
96a -7.3039 115a 0.7919 2.42
96a -7.3039 116a 0.8164 1.2
98a -7.1221 113a 0.5795 3.71
98a -7.1221 114a 0.6789 5.12
98a -7.1221 115a 0.7919 2.31
98a -7.1221 118a 0.9737 11.18

138 singlet∆E (eV): 7.59Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.8984 103a -1.6133 2.83
90a -9.7474 104a -1.5311 1.51
90a -9.7474 105a -0.6240 4.73
93a -8.7147 106a -0.3704 11.45
93a -8.7147 107a -0.2791 45.81
94a -8.5159 107a -0.2791 1.45
94a -8.5159 108a -0.0379 3.67
98a -7.1221 114a 0.6789 1.13
98a -7.1221 118a 0.9737 2.54
98a -7.1221 119a 1.0925 4.68

139 singlet∆E (eV): 7.59Osc. strength : 8.55E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.7474 104a -1.5311 11.59
90a -9.7474 105a -0.6240 2.09
96a -7.3039 114a 0.6789 2.89
96a -7.3039 116a 0.8164 8.39
96a -7.3039 118a 0.9737 2.57
97a -7.1500 116a 0.8164 37.99
97a -7.1500 118a 0.9737 4.32
98a -7.1221 116a 0.8164 2.05
99a -7.0414 116a 0.8164 6.31
99a -7.0414 119a 1.0925 4

140 singlet∆E (eV): 7.60Osc. strength : 2.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.7474 104a -1.5311 31.3
90a -9.7474 105a -0.6240 6.25
96a -7.3039 115a 0.7919 3.12
96a -7.3039 116a 0.8164 4.65
97a -7.1500 116a 0.8164 28.98
97a -7.1500 118a 0.9737 1.87
98a -7.1221 116a 0.8164 1.17
98a -7.1221 119a 1.0925 2.19
99a -7.0414 116a 0.8164 2.04
99a -7.0414 120a 1.1894 1.36

141 singlet∆E (eV): 7.61Osc. strength : 8.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.4986 102a -1.9709 1.34
90a -9.7474 104a -1.5311 8.7
90a -9.7474 105a -0.6240 1.43
96a -7.3039 114a 0.6789 5.75
96a -7.3039 116a 0.8164 14.09
96a -7.3039 117a 0.9167 3.65
96a -7.3039 118a 0.9737 7.38
97a -7.1500 116a 0.8164 7.73
98a -7.1221 113a 0.5795 1.43
98a -7.1221 115a 0.7919 1.06

142 singlet∆E (eV): 7.61Osc. strength : 2.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.7474 104a -1.5311 3.61
96a -7.3039 116a 0.8164 1.2
96a -7.3039 118a 0.9737 1.41
97a -7.1500 118a 0.9737 4.24
98a -7.1221 113a 0.5795 2.1
98a -7.1221 114a 0.6789 2.85
98a -7.1221 115a 0.7919 6.68
98a -7.1221 116a 0.8164 2.47
98a -7.1221 118a 0.9737 43.35
98a -7.1221 119a 1.0925 8.87

143 singlet∆E (eV): 7.64Osc. strength : 6.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.8984 103a -1.6133 7.98
93a -8.7147 107a -0.2791 1.4
96a -7.3039 115a 0.7919 4.06
96a -7.3039 116a 0.8164 2.38
96a -7.3039 117a 0.9167 1.19
96a -7.3039 118a 0.9737 1.47
99a -7.0414 115a 0.7919 1.2
99a -7.0414 119a 1.0925 4
99a -7.0414 120a 1.1894 2.49
100a -6.6927 122a 1.4435 6.65

144 singlet∆E (eV): 7.64Osc. strength : 5.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3039 116a 0.8164 5.33
96a -7.3039 117a 0.9167 1.47
96a -7.3039 118a 0.9737 27.22
99a -7.0414 114a 0.6789 1.95
99a -7.0414 118a 0.9737 1.76
99a -7.0414 120a 1.1894 5.32
99a -7.0414 121a 1.3458 5.84
100a -6.6927 122a 1.4435 8.22
100a -6.6927 124a 1.6322 1.96
100a -6.6927 125a 1.6514 5.08

145 singlet∆E (eV): 7.65Osc. strength : 8.51E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.4986 102a -1.9709 1.13
93a -8.7147 107a -0.2791 1.42
96a -7.3039 112a 0.5442 3.12
96a -7.3039 116a 0.8164 1.45
96a -7.3039 119a 1.0925 4.21
97a -7.1500 119a 1.0925 1.04
99a -7.0414 116a 0.8164 1.61
99a -7.0414 120a 1.1894 40.48
100a -6.6927 124a 1.6322 1.51
100a -6.6927 125a 1.6514 16.23

146 singlet∆E (eV): 7.67Osc. strength : 2.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7183 101a -2.2526 3.18
96a -7.3039 117a 0.9167 15.03
96a -7.3039 118a 0.9737 12.68
96a -7.3039 119a 1.0925 2.87
99a -7.0414 116a 0.8164 1.2
99a -7.0414 119a 1.0925 5.11
99a -7.0414 120a 1.1894 12.97
99a -7.0414 121a 1.3458 5.23
100a -6.6927 123a 1.5344 1.09
100a -6.6927 125a 1.6514 7.47

147 singlet∆E (eV): 7.68Osc. strength : 1.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7183 101a -2.2526 1.57
97a -7.1500 113a 0.5795 2.13
97a -7.1500 114a 0.6789 4.03
97a -7.1500 115a 0.7919 2.51
97a -7.1500 116a 0.8164 1.91
97a -7.1500 117a 0.9167 1.16
97a -7.1500 119a 1.0925 44.28
97a -7.1500 120a 1.1894 4.32
97a -7.1500 121a 1.3458 10.34
97a -7.1500 122a 1.4435 2.63

148 singlet∆E (eV): 7.69Osc. strength : 2.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.4986 102a -1.9709 4.39
88a -10.3967 102a -1.9709 1.05
89a -9.8984 104a -1.5311 50.85
96a -7.3039 116a 0.8164 1.46
96a -7.3039 118a 0.9737 1.87
96a -7.3039 119a 1.0925 1.09
99a -7.0414 121a 1.3458 4.03
99a -7.0414 124a 1.6322 2.98
100a -6.6927 122a 1.4435 1.15
100a -6.6927 123a 1.5344 3.01

149 singlet∆E (eV): 7.70Osc. strength : 3.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7183 101a -2.2526 22.17
86a -10.7183 102a -1.9709 1.34
87a -10.4986 102a -1.9709 4.69
88a -10.3967 101a -2.2526 1.84
96a -7.3039 115a 0.7919 1.42
96a -7.3039 119a 1.0925 8.68
97a -7.1500 119a 1.0925 1.37
99a -7.0414 120a 1.1894 2.98
99a -7.0414 121a 1.3458 14.06
99a -7.0414 122a 1.4435 1.9

150 singlet∆E (eV): 7.71Osc. strength : 5.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7183 101a -2.2526 17.08
87a -10.4986 102a -1.9709 19.14
87a -10.4986 104a -1.5311 1.25
88a -10.3967 101a -2.2526 2.6
88a -10.3967 102a -1.9709 2
88a -10.3967 103a -1.6133 2.12
89a -9.8984 103a -1.6133 1.14
89a -9.8984 104a -1.5311 1.46
96a -7.3039 117a 0.9167 1.68
99a -7.0414 120a 1.1894 1.15

151 singlet∆E (eV): 7.73Osc. strength : 6.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7183 101a -2.2526 4.89
87a -10.4986 101a -2.2526 1.29
87a -10.4986 102a -1.9709 16.33
88a -10.3967 102a -1.9709 3.55
89a -9.8984 104a -1.5311 11.76
93a -8.7147 107a -0.2791 1.13
94a -8.5159 108a -0.0379 14.07
94a -8.5159 110a 0.2065 1.25
95a -7.6603 112a 0.5442 3.76
95a -7.6603 114a 0.6789 16.69

152 singlet∆E (eV): 7.74Osc. strength : 4.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7183 101a -2.2526 1.43
87a -10.4986 102a -1.9709 5.02
89a -9.8984 104a -1.5311 20.19
95a -7.6603 111a 0.4574 2.18
95a -7.6603 112a 0.5442 6.86
95a -7.6603 114a 0.6789 26.47
95a -7.6603 116a 0.8164 3.22
96a -7.3039 119a 1.0925 4.59
99a -7.0414 121a 1.3458 5.46
99a -7.0414 122a 1.4435 1.11

153 singlet∆E (eV): 7.74Osc. strength : 2.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7183 101a -2.2526 23.62
87a -10.4986 101a -2.2526 1.77
87a -10.4986 102a -1.9709 8.31
88a -10.3967 102a -1.9709 1.75
91a -9.3155 105a -0.6240 1.07
95a -7.6603 112a 0.5442 2.54
95a -7.6603 114a 0.6789 13.36
95a -7.6603 116a 0.8164 1.73
96a -7.3039 117a 0.9167 2.43
96a -7.3039 118a 0.9737 2.05

154 singlet∆E (eV): 7.76Osc. strength : 3.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.4986 102a -1.9709 1.02
88a -10.3967 103a -1.6133 1.18
94a -8.5159 108a -0.0379 2.84
95a -7.6603 114a 0.6789 4.29
96a -7.3039 116a 0.8164 1.56
96a -7.3039 119a 1.0925 4.51
96a -7.3039 120a 1.1894 1.07
97a -7.1500 120a 1.1894 1.12
98a -7.1221 116a 0.8164 1.44
98a -7.1221 118a 0.9737 1.53

155 singlet∆E (eV): 7.77Osc. strength : 2.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7183 101a -2.2526 1.04
87a -10.4986 102a -1.9709 2.35
93a -8.7147 106a -0.3704 1.31
93a -8.7147 107a -0.2791 2.35
93a -8.7147 108a -0.0379 1.4
94a -8.5159 108a -0.0379 16.25
94a -8.5159 110a 0.2065 1.86
95a -7.6603 114a 0.6789 1.88
96a -7.3039 116a 0.8164 1.06
96a -7.3039 120a 1.1894 1.27

156 singlet∆E (eV): 7.78Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7183 102a -1.9709 1.09
87a -10.4986 102a -1.9709 1.54
88a -10.3967 103a -1.6133 1.2
93a -8.7147 107a -0.2791 1.26
94a -8.5159 108a -0.0379 7.36
95a -7.6603 114a 0.6789 1.56
97a -7.1500 112a 0.5442 3.21
97a -7.1500 113a 0.5795 1.35
97a -7.1500 116a 0.8164 1.34
97a -7.1500 120a 1.1894 48.56

157 singlet∆E (eV): 7.79Osc. strength : 2.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7183 101a -2.2526 2.99
87a -10.4986 104a -1.5311 2.29
89a -9.8984 104a -1.5311 2.94
90a -9.7474 106a -0.3704 1.43
90a -9.7474 107a -0.2791 1.82
91a -9.3155 105a -0.6240 2.13
93a -8.7147 107a -0.2791 1.72
93a -8.7147 108a -0.0379 1.1
94a -8.5159 108a -0.0379 17.09
94a -8.5159 110a 0.2065 1.94

158 singlet∆E (eV): 7.82Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7183 102a -1.9709 1.4
88a -10.3967 103a -1.6133 4.49
90a -9.7474 105a -0.6240 3.47
91a -9.3155 105a -0.6240 53.39
98a -7.1221 119a 1.0925 1.53
98a -7.1221 120a 1.1894 8.32
98a -7.1221 121a 1.3458 3.23
98a -7.1221 123a 1.5344 1.82
98a -7.1221 124a 1.6322 4.59

159 singlet∆E (eV): 7.82Osc. strength : 6.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.3155 105a -0.6240 12.52
98a -7.1221 119a 1.0925 5.98
98a -7.1221 120a 1.1894 16.34
98a -7.1221 121a 1.3458 9.85
98a -7.1221 122a 1.4435 3.13
98a -7.1221 123a 1.5344 5.77
98a -7.1221 124a 1.6322 13.15
99a -7.0414 122a 1.4435 1.27
100a -6.6927 125a 1.6514 2.27
100a -6.6927 127a 1.7976 9.29

160 singlet∆E (eV): 7.83Osc. strength : 3.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.7474 106a -0.3704 2.03
90a -9.7474 107a -0.2791 2.14
91a -9.3155 105a -0.6240 3.69
94a -8.5159 108a -0.0379 1.39
97a -7.1500 120a 1.1894 3.53
98a -7.1221 119a 1.0925 1.06
98a -7.1221 121a 1.3458 1.56
98a -7.1221 122a 1.4435 1.33
98a -7.1221 123a 1.5344 1.05
98a -7.1221 124a 1.6322 1.77

161 singlet∆E (eV): 7.85Osc. strength : 5.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7183 102a -1.9709 17.77
86a -10.7183 103a -1.6133 2.37
88a -10.3967 103a -1.6133 18.78
88a -10.3967 104a -1.5311 1.33
90a -9.7474 106a -0.3704 5.25
90a -9.7474 107a -0.2791 5.23
91a -9.3155 105a -0.6240 7.13
91a -9.3155 107a -0.2791 1.17
96a -7.3039 119a 1.0925 4.85
96a -7.3039 125a 1.6514 1.11

162 singlet∆E (eV): 7.86Osc. strength : 2.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7183 102a -1.9709 3.14
88a -10.3967 103a -1.6133 2.87
90a -9.7474 104a -1.5311 2.31
90a -9.7474 106a -0.3704 24.77
90a -9.7474 107a -0.2791 28.21
90a -9.7474 108a -0.0379 1.68
90a -9.7474 110a 0.2065 1.08
91a -9.3155 105a -0.6240 5.42
91a -9.3155 106a -0.3704 1.79
91a -9.3155 107a -0.2791 2.27

163 singlet∆E (eV): 7.87Osc. strength : 4.92E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3039 120a 1.1894 11.17
97a -7.1500 117a 0.9167 6.92
97a -7.1500 119a 1.0925 3.96
97a -7.1500 120a 1.1894 1.24
97a -7.1500 121a 1.3458 1.46
97a -7.1500 122a 1.4435 15.87
97a -7.1500 123a 1.5344 8.86
97a -7.1500 124a 1.6322 2.56
97a -7.1500 125a 1.6514 15.69
97a -7.1500 126a 1.7705 5.81

164 singlet∆E (eV): 7.88Osc. strength : 9.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7183 102a -1.9709 4.81
88a -10.3967 103a -1.6133 1.7
93a -8.7147 107a -0.2791 1.01
93a -8.7147 108a -0.0379 5.44
94a -8.5159 108a -0.0379 2.21
94a -8.5159 109a 0.1307 1.26
94a -8.5159 110a 0.2065 3.23
94a -8.5159 111a 0.4574 1.01
96a -7.3039 119a 1.0925 30.18
96a -7.3039 120a 1.1894 1.4

165 singlet∆E (eV): 7.88Osc. strength : 1.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7147 108a -0.0379 2.27
94a -8.5159 110a 0.2065 1.3
96a -7.3039 119a 1.0925 1.54
96a -7.3039 120a 1.1894 38.38
96a -7.3039 121a 1.3458 1
97a -7.1500 117a 0.9167 1.71
97a -7.1500 122a 1.4435 4.34
97a -7.1500 123a 1.5344 1.64
97a -7.1500 124a 1.6322 1.22
97a -7.1500 125a 1.6514 4.18

166 singlet∆E (eV): 7.91Osc. strength : 6.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7183 102a -1.9709 11.27
92a -9.2713 105a -0.6240 4.47
93a -8.7147 108a -0.0379 19.17
94a -8.5159 108a -0.0379 1.69
94a -8.5159 109a 0.1307 2.29
94a -8.5159 110a 0.2065 6.55
94a -8.5159 111a 0.4574 1.72
95a -7.6603 115a 0.7919 2.32
95a -7.6603 117a 0.9167 3.08
96a -7.3039 119a 1.0925 2.71

167 singlet∆E (eV): 7.91Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7183 102a -1.9709 9.21
87a -10.4986 103a -1.6133 1.42
87a -10.4986 104a -1.5311 1.29
89a -9.8984 105a -0.6240 2.46
91a -9.3155 105a -0.6240 1.01
92a -9.2713 105a -0.6240 8.82
95a -7.6603 112a 0.5442 1.12
95a -7.6603 114a 0.6789 1.77
95a -7.6603 115a 0.7919 11.72
95a -7.6603 117a 0.9167 19.65

168 singlet∆E (eV): 7.92Osc. strength : 5.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.2713 105a -0.6240 2.64
93a -8.7147 108a -0.0379 3
96a -7.3039 119a 1.0925 1.32
97a -7.1500 119a 1.0925 20.82
97a -7.1500 121a 1.3458 8.01
97a -7.1500 122a 1.4435 12.17
97a -7.1500 124a 1.6322 2.97
97a -7.1500 126a 1.7705 1.03
97a -7.1500 127a 1.7976 1.33
98a -7.1221 120a 1.1894 5.65

169 singlet∆E (eV): 7.93Osc. strength : 5.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.4986 103a -1.6133 1.08
87a -10.4986 104a -1.5311 1.02
92a -9.2713 105a -0.6240 24.93
92a -9.2713 106a -0.3704 1.31
93a -8.7147 108a -0.0379 3.05
96a -7.3039 120a 1.1894 1.32
97a -7.1500 119a 1.0925 6.68
97a -7.1500 120a 1.1894 1.02
97a -7.1500 121a 1.3458 6.26
97a -7.1500 122a 1.4435 11.81

170 singlet∆E (eV): 7.93Osc. strength : 3.22E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.2713 105a -0.6240 21.61
93a -8.7147 108a -0.0379 1.93
96a -7.3039 120a 1.1894 2.04
97a -7.1500 120a 1.1894 1.52
97a -7.1500 121a 1.3458 1.01
97a -7.1500 122a 1.4435 2.42
98a -7.1221 117a 0.9167 2.79
98a -7.1221 119a 1.0925 6.02
98a -7.1221 120a 1.1894 12.41
98a -7.1221 121a 1.3458 4.01

171 singlet∆E (eV): 7.95Osc. strength : 2.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.2713 105a -0.6240 1.09
93a -8.7147 108a -0.0379 4.3
95a -7.6603 116a 0.8164 1.35
96a -7.3039 119a 1.0925 1.79
96a -7.3039 120a 1.1894 1.56
99a -7.0414 122a 1.4435 3.81
99a -7.0414 123a 1.5344 5.76
100a -6.6927 125a 1.6514 1.82
100a -6.6927 126a 1.7705 4.79
100a -6.6927 127a 1.7976 9.03

172 singlet∆E (eV): 7.95Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7183 102a -1.9709 4.27
92a -9.2713 105a -0.6240 22.68
92a -9.2713 106a -0.3704 1.38
93a -8.7147 108a -0.0379 2.59
95a -7.6603 114a 0.6789 1.27
95a -7.6603 115a 0.7919 12.9
95a -7.6603 117a 0.9167 7.27
95a -7.6603 118a 0.9737 1.77
95a -7.6603 119a 1.0925 2.13
96a -7.3039 117a 0.9167 1.4

173 singlet∆E (eV): 7.96Osc. strength : 2.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7183 102a -1.9709 3.47
87a -10.4986 103a -1.6133 1.25
87a -10.4986 104a -1.5311 2.52
92a -9.2713 105a -0.6240 1.2
93a -8.7147 108a -0.0379 1.23
96a -7.3039 118a 0.9737 2.77
96a -7.3039 120a 1.1894 4.23
96a -7.3039 121a 1.3458 2.5
99a -7.0414 121a 1.3458 6.25
99a -7.0414 123a 1.5344 26.55

174 singlet∆E (eV): 7.97Osc. strength : 3.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7183 102a -1.9709 1.53
93a -8.7147 108a -0.0379 2.16
94a -8.5159 109a 0.1307 1.94
95a -7.6603 109a 0.1307 1.02
95a -7.6603 111a 0.4574 5.5
95a -7.6603 114a 0.6789 6.51
95a -7.6603 115a 0.7919 1.15
95a -7.6603 116a 0.8164 21.04
95a -7.6603 117a 0.9167 20.07
95a -7.6603 118a 0.9737 1.02

175 singlet∆E (eV): 7.98Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7183 102a -1.9709 8.74
88a -10.3967 103a -1.6133 4.72
92a -9.2713 105a -0.6240 1.12
92a -9.2713 106a -0.3704 1.44
94a -8.5159 109a 0.1307 2.81
94a -8.5159 110a 0.2065 2.53
95a -7.6603 114a 0.6789 1.03
95a -7.6603 115a 0.7919 2.48
95a -7.6603 116a 0.8164 1.51
95a -7.6603 117a 0.9167 1.86

176 singlet∆E (eV): 7.99Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7147 110a 0.2065 1.18
94a -8.5159 109a 0.1307 1.84
94a -8.5159 110a 0.2065 4.15
95a -7.6603 116a 0.8164 1.34
95a -7.6603 117a 0.9167 3.03
95a -7.6603 118a 0.9737 1.57
96a -7.3039 120a 1.1894 1.36
99a -7.0414 121a 1.3458 1.66
99a -7.0414 123a 1.5344 1.45
99a -7.0414 124a 1.6322 6.33

177 singlet∆E (eV): 7.99Osc. strength : 8.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7183 102a -1.9709 2.75
88a -10.3967 103a -1.6133 2.12
93a -8.7147 108a -0.0379 10.06
93a -8.7147 110a 0.2065 5.49
94a -8.5159 109a 0.1307 8.52
94a -8.5159 110a 0.2065 28.13
94a -8.5159 111a 0.4574 1.2
95a -7.6603 115a 0.7919 2.31
95a -7.6603 118a 0.9737 3.63
96a -7.3039 121a 1.3458 1.18

178 singlet∆E (eV): 8.00Osc. strength : 3.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.4986 103a -1.6133 1.42
87a -10.4986 104a -1.5311 1.31
92a -9.2713 105a -0.6240 1.18
92a -9.2713 106a -0.3704 14.93
94a -8.5159 109a 0.1307 2.84
94a -8.5159 110a 0.2065 4.24
95a -7.6603 116a 0.8164 1.01
96a -7.3039 121a 1.3458 1.64
96a -7.3039 124a 1.6322 1.3
97a -7.1500 121a 1.3458 1.1

179 singlet∆E (eV): 8.01Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7183 102a -1.9709 3.16
87a -10.4986 103a -1.6133 2.99
87a -10.4986 104a -1.5311 1.32
88a -10.3967 103a -1.6133 4.26
88a -10.3967 104a -1.5311 1.06
92a -9.2713 105a -0.6240 1.08
92a -9.2713 106a -0.3704 1.23
94a -8.5159 109a 0.1307 1.88
94a -8.5159 110a 0.2065 2.49
95a -7.6603 115a 0.7919 4.39

180 singlet∆E (eV): 8.02Osc. strength : 3.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.4986 103a -1.6133 1.68
92a -9.2713 106a -0.3704 43.77
92a -9.2713 107a -0.2791 5.38
92a -9.2713 109a 0.1307 1.87
92a -9.2713 110a 0.2065 2.94
94a -8.5159 110a 0.2065 2.82
95a -7.6603 115a 0.7919 13.74
95a -7.6603 116a 0.8164 4.38
95a -7.6603 117a 0.9167 1.97
95a -7.6603 119a 1.0925 1.16

181 singlet∆E (eV): 8.02Osc. strength : 8.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.4986 103a -1.6133 2.98
87a -10.4986 104a -1.5311 1.26
88a -10.3967 103a -1.6133 1.18
92a -9.2713 106a -0.3704 6.99
92a -9.2713 107a -0.2791 1.28
93a -8.7147 108a -0.0379 1.56
94a -8.5159 109a 0.1307 4.81
95a -7.6603 113a 0.5795 1.5
95a -7.6603 115a 0.7919 26.55
95a -7.6603 116a 0.8164 9.49

182 singlet∆E (eV): 8.03Osc. strength : 5.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.3155 106a -0.3704 2.13
91a -9.3155 107a -0.2791 2.19
93a -8.7147 108a -0.0379 3.27
94a -8.5159 109a 0.1307 1.24
94a -8.5159 110a 0.2065 3.04
95a -7.6603 115a 0.7919 1.6
95a -7.6603 116a 0.8164 2.58
95a -7.6603 117a 0.9167 7.29
95a -7.6603 118a 0.9737 37.84
95a -7.6603 120a 1.1894 1.7

183 singlet∆E (eV): 8.03Osc. strength : 3.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7183 102a -1.9709 1.22
88a -10.3967 103a -1.6133 1.32
94a -8.5159 109a 0.1307 1.64
95a -7.6603 115a 0.7919 1.14
95a -7.6603 118a 0.9737 3.09
96a -7.3039 121a 1.3458 2.39
97a -7.1500 119a 1.0925 2.46
97a -7.1500 120a 1.1894 1.78
97a -7.1500 121a 1.3458 8.39
97a -7.1500 122a 1.4435 2.83

184 singlet∆E (eV): 8.04Osc. strength : 5.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7183 102a -1.9709 1.27
87a -10.4986 103a -1.6133 2.44
94a -8.5159 110a 0.2065 2.9
95a -7.6603 116a 0.8164 1.83
95a -7.6603 117a 0.9167 5.49
95a -7.6603 118a 0.9737 10.7
96a -7.3039 120a 1.1894 1.53
96a -7.3039 121a 1.3458 3.16
96a -7.3039 122a 1.4435 2.01
97a -7.1500 123a 1.5344 1.4

185 singlet∆E (eV): 8.04Osc. strength : 2.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7183 102a -1.9709 1.84
88a -10.3967 103a -1.6133 2.86
92a -9.2713 106a -0.3704 1.92
93a -8.7147 108a -0.0379 18.42
93a -8.7147 110a 0.2065 1.91
93a -8.7147 111a 0.4574 1.06
94a -8.5159 109a 0.1307 35.44
94a -8.5159 110a 0.2065 2.92
94a -8.5159 111a 0.4574 3.63
94a -8.5159 114a 0.6789 1.17

186 singlet∆E (eV): 8.06Osc. strength : 2.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.3967 103a -1.6133 3.79
88a -10.3967 104a -1.5311 3.04
93a -8.7147 110a 0.2065 2.85
94a -8.5159 111a 0.4574 1.24
96a -7.3039 119a 1.0925 2.07
96a -7.3039 120a 1.1894 1.32
96a -7.3039 121a 1.3458 5.26
96a -7.3039 122a 1.4435 18.03
96a -7.3039 124a 1.6322 2.38
97a -7.1500 121a 1.3458 3.2

187 singlet∆E (eV): 8.07Osc. strength : 3.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7183 102a -1.9709 1.46
88a -10.3967 103a -1.6133 6.7
91a -9.3155 106a -0.3704 4.71
91a -9.3155 107a -0.2791 9.59
94a -8.5159 109a 0.1307 2.86
94a -8.5159 110a 0.2065 2.57
95a -7.6603 116a 0.8164 1.29
95a -7.6603 119a 1.0925 1.95
96a -7.3039 121a 1.3458 4.53
96a -7.3039 122a 1.4435 15.42

188 singlet∆E (eV): 8.08Osc. strength : 9.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.3967 103a -1.6133 5.59
88a -10.3967 104a -1.5311 2.55
90a -9.7474 106a -0.3704 1.57
90a -9.7474 107a -0.2791 1.36
91a -9.3155 106a -0.3704 18.53
91a -9.3155 107a -0.2791 18.18
94a -8.5159 109a 0.1307 1.53
96a -7.3039 122a 1.4435 8.51
96a -7.3039 125a 1.6514 1.67
97a -7.1500 121a 1.3458 1.1

189 singlet∆E (eV): 8.08Osc. strength : 6.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.3155 106a -0.3704 6.28
91a -9.3155 107a -0.2791 11.23
95a -7.6603 116a 0.8164 1.47
95a -7.6603 119a 1.0925 1.21
96a -7.3039 122a 1.4435 2.36
97a -7.1500 117a 0.9167 1.51
97a -7.1500 121a 1.3458 13.56
97a -7.1500 122a 1.4435 16.98
97a -7.1500 123a 1.5344 16.19
97a -7.1500 125a 1.6514 1

190 singlet∆E (eV): 8.09Osc. strength : 4.96E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.8984 105a -0.6240 1.27
91a -9.3155 106a -0.3704 3.93
91a -9.3155 107a -0.2791 3.38
95a -7.6603 114a 0.6789 2.31
95a -7.6603 115a 0.7919 2.13
95a -7.6603 116a 0.8164 23.56
95a -7.6603 118a 0.9737 8.42
95a -7.6603 119a 1.0925 34.02
95a -7.6603 120a 1.1894 3.32
95a -7.6603 121a 1.3458 3.03

191 singlet∆E (eV): 8.10Osc. strength : 8.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.4986 103a -1.6133 4.37
88a -10.3967 103a -1.6133 1.88
91a -9.3155 106a -0.3704 3.38
93a -8.7147 110a 0.2065 1.77
95a -7.6603 118a 0.9737 3.36
95a -7.6603 119a 1.0925 2.4
96a -7.3039 121a 1.3458 3.17
96a -7.3039 122a 1.4435 1.16
96a -7.3039 124a 1.6322 1.53
96a -7.3039 125a 1.6514 6.26

192 singlet∆E (eV): 8.11Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.4986 103a -1.6133 1.64
88a -10.3967 103a -1.6133 1.49
88a -10.3967 104a -1.5311 2.72
95a -7.6603 118a 0.9737 1.7
95a -7.6603 120a 1.1894 5.86
96a -7.3039 121a 1.3458 12.79
96a -7.3039 122a 1.4435 1.48
96a -7.3039 125a 1.6514 2.96
97a -7.1500 124a 1.6322 6.52
97a -7.1500 127a 1.7976 1.71

193 singlet∆E (eV): 8.12Osc. strength : 4.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.3155 107a -0.2791 1.48
93a -8.7147 110a 0.2065 15.93
94a -8.5159 110a 0.2065 2.4
95a -7.6603 118a 0.9737 1.21
95a -7.6603 119a 1.0925 9.55
95a -7.6603 120a 1.1894 24.39
96a -7.3039 121a 1.3458 2.93
96a -7.3039 125a 1.6514 1.58
97a -7.1500 124a 1.6322 2.28
100a -6.6927 130a 2.0828 11.22

194 singlet∆E (eV): 8.13Osc. strength : 2.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.4986 103a -1.6133 8.31
87a -10.4986 104a -1.5311 1.7
88a -10.3967 104a -1.5311 1.16
91a -9.3155 107a -0.2791 1.35
93a -8.7147 109a 0.1307 1.94
93a -8.7147 110a 0.2065 7.82
94a -8.5159 112a 0.5442 1.73
95a -7.6603 119a 1.0925 8.52
95a -7.6603 120a 1.1894 16.64
96a -7.3039 121a 1.3458 11.89

195 singlet∆E (eV): 8.13Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7183 103a -1.6133 1.46
87a -10.4986 103a -1.6133 6
87a -10.4986 104a -1.5311 2.29
88a -10.3967 103a -1.6133 1.78
88a -10.3967 104a -1.5311 15.16
93a -8.7147 110a 0.2065 15.25
94a -8.5159 112a 0.5442 2
95a -7.6603 119a 1.0925 1.92
95a -7.6603 120a 1.1894 6.3
96a -7.3039 123a 1.5344 2.27

196 singlet∆E (eV): 8.14Osc. strength : 6.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.7183 103a -1.6133 1.19
87a -10.4986 103a -1.6133 1.23
88a -10.3967 104a -1.5311 13.49
91a -9.3155 106a -0.3704 1.99
93a -8.7147 109a 0.1307 1.86
93a -8.7147 110a 0.2065 14.12
94a -8.5159 110a 0.2065 4.02
94a -8.5159 112a 0.5442 1.85
96a -7.3039 121a 1.3458 8.11
96a -7.3039 125a 1.6514 5.64

197 singlet∆E (eV): 8.14Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.3155 106a -0.3704 1.41
96a -7.3039 121a 1.3458 1.53
97a -7.1500 123a 1.5344 2.58
97a -7.1500 124a 1.6322 1.11
98a -7.1221 119a 1.0925 1.42
98a -7.1221 120a 1.1894 2.5
98a -7.1221 121a 1.3458 2.7
98a -7.1221 122a 1.4435 6.67
98a -7.1221 123a 1.5344 59
98a -7.1221 128a 1.8465 2.66

198 singlet∆E (eV): 8.16Osc. strength : 3.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.4986 103a -1.6133 1.62
88a -10.3967 104a -1.5311 2.75
91a -9.3155 106a -0.3704 36.49
91a -9.3155 107a -0.2791 30.7
91a -9.3155 110a 0.2065 2.57
95a -7.6603 120a 1.1894 1.6
99a -7.0414 126a 1.7705 2.74

199 singlet∆E (eV): 8.17Osc. strength : 9.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.4986 103a -1.6133 10.78
88a -10.3967 103a -1.6133 1.56
88a -10.3967 104a -1.5311 10.23
91a -9.3155 106a -0.3704 3.47
91a -9.3155 107a -0.2791 3.2
93a -8.7147 109a 0.1307 1.03
96a -7.3039 118a 0.9737 1.66
96a -7.3039 123a 1.5344 18.27
96a -7.3039 124a 1.6322 1.21
97a -7.1500 124a 1.6322 1.01

200 singlet∆E (eV): 8.18Osc. strength : 2.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -11.3039 101a -2.2526 1.61
87a -10.4986 104a -1.5311 1.12
88a -10.3967 104a -1.5311 3.91
93a -8.7147 109a 0.1307 24.35
93a -8.7147 110a 0.2065 1.07
93a -8.7147 111a 0.4574 1.18
93a -8.7147 112a 0.5442 2.1
94a -8.5159 109a 0.1307 1.29
94a -8.5159 111a 0.4574 1.79
94a -8.5159 113a 0.5795 1.5

Final results

Total Energy -1930.23218362 Eh
Final Single Point Energy -1930.15575187
CPCM Dielectric -0.39073868 Eh
Nuclear Repulsion 2726.79917401 Eh

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