GENERAL INFO

Title: /Principal_dataset/3h 3h-f_methanol__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328729
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H12Cl2N6O2S2
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 0

Bond distances

Atom1 Atom2 Distance
S1 C22 1.665150
S2 C20 1.665168
Cl3 C11 1.730820
N4 H30 1.019857
N4 C23 1.326419
N4 H29 1.008024
N5 C17 1.330034
N5 H32 1.008592
N5 H31 1.013922
O6 C26 1.240673
O7 C16 1.242491
C8 C15 1.512803
C8 H35 1.096058
C8 C12 1.517395
C8 C25 1.506650
C9 H36 1.082782
C9 C11 1.382106
C9 C10 1.384311
C10 H37 1.082071
C10 C12 1.390354
C11 C13 1.382526
C12 C14 1.395781
C13 H38 1.082111
C13 C14 1.384717
C14 Cl39 1.733452
C15 C16 1.409255
C15 C17 1.385774
C16 N18 1.392042
C17 N19 1.368544
N18 H34 1.012083
N18 C20 1.344269
N19 C20 1.352273
N19 H28 1.012233
N21 C23 1.371220
N21 H27 1.012607
N21 C22 1.352130
C22 N24 1.345572
C23 C25 1.385710
N24 C26 1.391212
N24 H33 1.012274
C25 C26 1.414532

Solvation input

CPCM Dielectric -0.07216769Eh

Parameters:
Epsilon 32.6130
Refrac 1.3288
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2773.14965966 Eh
Nuclear Repulsion 3184.46867053 Eh
Electronic Energy -5957.61833018 Eh
One Electron Energy -10146.11298156 Eh
Two Electron Energy 4188.49465138 Eh
Potential Energy -5537.97734957 Eh
Kinetic Energy 2764.82768992 Eh
Virial Ratio 2.00300994

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.83491 2.62498 -0.20994
y -12.62667 11.68124 -0.94543
z -9.10858 8.39655 -0.71202
μ [Debye] 3.05534

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 -101.912817 0.00 0 0.0000
1 singlet -101.762158 4.10 33066 302.433 2.23E-03 -1.43E-01 -4.25E-02 -6.10E-03 1.49E-01
2 singlet -101.761864 4.11 33130 301.842 7.14E-04 7.45E-02 3.88E-02 4.78E-03 8.42E-02
3 singlet -101.755392 4.28 34551 289.434 4.88E-01 -2.10 -4.72E-01 -8.09E-02 2.15
4 singlet -101.746874 4.52 36420 274.576 1.01E-01 3.40E-01 -5.76E-01 -6.83E-01 9.57E-01
5 singlet -101.742332 4.64 37417 267.262 4.12E-02 3.02E-01 3.67E-01 -3.69E-01 6.02E-01
6 singlet -101.740207 4.70 37883 263.972 1.85E-02 -1.09E-01 2.94E-01 2.49E-01 4.01E-01
7 singlet -101.738845 4.73 38182 261.905 9.17E-02 -1.79E-01 -8.24E-01 2.81E-01 8.89E-01
8 singlet -101.735354 4.83 38948 256.752 2.61E-01 3.90E-01 -1.09 -9.24E-01 1.48
9 singlet -101.735028 4.84 39020 256.281 6.71E-02 -5.03E-01 3.07E-01 4.68E-01 7.52E-01
10 singlet -101.732017 4.92 39681 252.014 1.58E-01 9.69E-01 2.03E-01 5.75E-01 1.14
11 singlet -101.729022 5.00 40338 247.906 5.00E-03 9.65E-02 1.23E-01 1.27E-01 2.02E-01
12 singlet -101.727453 5.04 40683 245.808 1.81E-02 -3.20E-01 -1.81E-01 1.03E-01 3.82E-01
13 singlet -101.726613 5.07 40867 244.700 1.86E-02 3.82E-01 5.56E-02 -2.61E-02 3.87E-01
14 singlet -101.726069 5.08 40986 243.987 1.51E-02 1.95E-01 2.42E-01 -1.57E-01 3.49E-01
15 singlet -101.724716 5.12 41283 242.231 1.28E-02 2.81E-01 1.26E-01 -8.36E-02 3.19E-01
16 singlet -101.723298 5.16 41594 240.419 1.90E-03 9.44E-02 6.21E-02 4.77E-02 1.22E-01
17 singlet -101.722015 5.19 41876 238.802 9.58E-03 -1.66E-01 -1.99E-01 -8.88E-02 2.74E-01
18 singlet -101.720969 5.22 42106 237.500 5.06E-03 1.51E-01 -1.17E-02 1.28E-01 1.98E-01
19 singlet -101.720579 5.23 42191 237.018 9.71E-03 2.34E-01 3.67E-02 -1.40E-01 2.75E-01
20 singlet -101.720254 5.24 42263 236.618 1.27E-02 2.53E-01 -1.44E-01 -1.19E-01 3.15E-01
21 singlet -101.718082 5.30 42739 233.979 5.97E-02 5.65E-01 3.61E-01 9.84E-02 6.78E-01
22 singlet -101.714630 5.39 43497 229.905 1.60E-01 -1.08 -1.06E-01 1.72E-01 1.10
23 singlet -101.714436 5.40 43539 229.679 1.41E-01 8.41E-01 5.27E-01 2.91E-01 1.03
24 singlet -101.713852 5.41 43668 229.005 2.59E-03 1.16E-02 -1.06E-01 -8.99E-02 1.39E-01
25 singlet -101.713542 5.42 43736 228.649 4.35E-02 -2.88E-01 -4.44E-01 -2.17E-01 5.72E-01
26 singlet -101.711674 5.47 44146 226.526 8.22E-03 -1.73E-02 -5.29E-02 2.41E-01 2.47E-01
27 singlet -101.711185 5.49 44253 225.976 9.06E-02 3.09E-01 -4.58E-01 -6.07E-01 8.21E-01
28 singlet -101.710484 5.51 44407 225.193 7.70E-03 7.81E-02 9.95E-02 2.02E-01 2.38E-01
29 singlet -101.709385 5.54 44648 223.976 2.10E-03 -6.50E-02 -5.85E-03 1.06E-01 1.24E-01
30 singlet -101.708117 5.57 44926 222.589 9.64E-04 6.29E-02 -3.40E-02 4.42E-02 8.40E-02
31 singlet -101.706882 5.60 45197 221.254 7.48E-03 4.25E-02 -2.26E-01 3.66E-02 2.33E-01
32 singlet -101.705979 5.63 45395 220.289 4.64E-02 -9.95E-03 -3.07E-01 4.92E-01 5.80E-01
33 singlet -101.705454 5.64 45511 219.731 7.53E-03 -2.00E-01 1.07E-01 -5.28E-02 2.33E-01
34 singlet -101.705066 5.65 45596 219.320 3.74E-02 1.16E-01 5.01E-01 -7.34E-02 5.20E-01
35 singlet -101.704485 5.67 45723 218.708 1.52E-02 -5.85E-02 1.11E-01 -3.06E-01 3.31E-01
36 singlet -101.703828 5.69 45868 218.021 1.46E-02 2.72E-01 1.29E-01 -1.18E-01 3.24E-01
37 singlet -101.703049 5.71 46039 217.211 1.99E-02 -1.13E-01 -2.83E-01 2.22E-01 3.77E-01
38 singlet -101.703022 5.71 46045 217.183 1.04E-02 -2.24E-01 -9.46E-02 -1.25E-01 2.73E-01
39 singlet -101.701923 5.74 46286 216.052 8.18E-03 1.56E-01 1.40E-01 -1.18E-01 2.41E-01
40 singlet -101.700086 5.79 46689 214.186 9.44E-02 -1.25E-02 -6.90E-01 -4.34E-01 8.15E-01
41 singlet -101.699546 5.80 46807 213.644 2.48E-02 -3.96E-01 -7.28E-02 -1.12E-01 4.18E-01
42 singlet -101.699154 5.81 46893 213.252 1.73E-02 -3.08E-01 -1.31E-01 9.53E-02 3.49E-01
43 singlet -101.698766 5.82 46979 212.865 1.72E-02 3.18E-01 -9.56E-02 -1.01E-01 3.47E-01
44 singlet -101.696984 5.87 47370 211.107 8.79E-02 -1.95E-01 3.22E-01 -6.85E-01 7.81E-01
45 singlet -101.696667 5.88 47439 210.799 9.14E-04 7.52E-02 2.10E-02 1.55E-02 7.96E-02
46 singlet -101.695945 5.90 47598 210.097 1.30E-03 5.78E-02 2.99E-02 6.93E-02 9.51E-02
47 singlet -101.695084 5.92 47787 209.266 5.83E-03 -1.93E-01 2.48E-02 4.59E-02 2.00E-01
48 singlet -101.694991 5.93 47807 209.176 1.18E-02 -1.57E-01 2.38E-01 5.10E-03 2.85E-01
49 singlet -101.694411 5.94 47934 208.620 2.35E-02 -2.05E-01 2.09E-01 -2.74E-01 4.01E-01
50 singlet -101.694335 5.95 47951 208.548 7.69E-02 -6.83E-03 7.00E-01 -1.93E-01 7.27E-01
51 singlet -101.692676 5.99 48315 206.976 3.15E-02 2.34E-01 -3.23E-01 2.35E-01 4.63E-01
52 singlet -101.692327 6.00 48392 206.649 1.23E-03 5.68E-02 -4.15E-02 -5.86E-02 9.16E-02
53 singlet -101.692138 6.00 48433 206.472 4.43E-02 4.60E-02 -5.44E-01 5.20E-02 5.49E-01
54 singlet -101.691368 6.03 48602 205.754 3.78E-03 -1.06E-01 -1.14E-01 -3.51E-02 1.60E-01
55 singlet -101.689701 6.07 48968 204.216 2.46E-02 2.79E-01 2.20E-01 1.97E-01 4.07E-01
56 singlet -101.689550 6.08 49001 204.079 9.27E-04 3.45E-02 3.47E-02 -6.19E-02 7.89E-02
57 singlet -101.687660 6.13 49416 202.365 1.26E-03 -8.99E-02 9.11E-03 1.51E-02 9.16E-02
58 singlet -101.687291 6.14 49497 202.035 9.75E-03 -5.92E-02 2.37E-01 -6.97E-02 2.54E-01
59 singlet -101.686746 6.15 49617 201.548 2.87E-02 2.38E-01 -2.82E-01 2.33E-01 4.37E-01
60 singlet -101.685947 6.17 49792 200.837 2.64E-03 5.76E-03 1.31E-01 6.77E-03 1.32E-01
61 singlet -101.685690 6.18 49848 200.610 2.45E-02 -4.93E-02 -4.79E-02 3.96E-01 4.02E-01
62 singlet -101.685616 6.18 49865 200.545 2.87E-03 -8.65E-02 -1.06E-01 -8.75E-03 1.37E-01
63 singlet -101.684890 6.20 50024 199.906 3.78E-03 -1.22E-01 9.14E-02 3.90E-02 1.57E-01
64 singlet -101.683825 6.23 50258 198.976 5.20E-03 -8.04E-02 1.42E-01 8.56E-02 1.84E-01
65 singlet -101.683723 6.23 50280 198.888 1.04E-02 -4.74E-02 -2.13E-01 1.44E-01 2.62E-01
66 singlet -101.683203 6.25 50394 198.438 1.21E-02 -2.52E-02 -2.07E-01 -1.88E-01 2.81E-01
67 singlet -101.682310 6.27 50590 197.669 2.30E-02 -2.74E-02 -3.02E-01 -2.41E-01 3.87E-01
68 singlet -101.681808 6.29 50700 197.239 1.98E-03 -7.30E-02 -5.56E-02 6.66E-02 1.13E-01
69 singlet -101.680733 6.32 50936 196.326 4.43E-03 3.08E-02 -4.77E-02 -1.59E-01 1.69E-01
70 singlet -101.680594 6.32 50967 196.208 9.66E-03 -5.42E-02 2.36E-01 5.78E-02 2.49E-01
71 singlet -101.680017 6.33 51093 195.722 1.20E-02 1.12E-01 -2.01E-01 -1.56E-01 2.78E-01
72 singlet -101.679636 6.35 51177 195.402 1.46E-02 -1.83E-01 1.98E-01 1.45E-01 3.06E-01
73 singlet -101.679346 6.35 51241 195.159 1.49E-02 -2.51E-01 1.22E-01 1.35E-01 3.10E-01
74 singlet -101.679135 6.36 51287 194.983 2.80E-02 -3.05E-01 4.24E-02 -2.92E-01 4.24E-01
75 singlet -101.678217 6.38 51488 194.220 5.75E-03 1.73E-01 -3.25E-02 7.48E-02 1.91E-01
76 singlet -101.677577 6.40 51629 193.691 6.07E-02 3.75E-01 -4.94E-01 -4.53E-02 6.22E-01
77 singlet -101.677382 6.41 51672 193.531 1.22E-02 -8.92E-03 2.77E-01 -3.15E-02 2.79E-01
78 singlet -101.677210 6.41 51710 193.390 9.32E-02 5.08E-01 -5.64E-01 -1.25E-01 7.70E-01
79 singlet -101.676016 6.44 51972 192.415 3.77E-02 4.76E-01 1.08E-01 1.86E-03 4.88E-01
80 singlet -101.675962 6.45 51983 192.371 5.00E-03 8.80E-03 9.30E-02 1.51E-01 1.77E-01
81 singlet -101.675538 6.46 52076 192.027 6.02E-02 2.00E-01 5.04E-01 2.93E-01 6.17E-01
82 singlet -101.675136 6.47 52165 191.703 3.40E-03 5.03E-02 -1.38E-02 -1.36E-01 1.46E-01
83 singlet -101.674504 6.48 52303 191.194 1.15E-01 -1.16E-01 -7.71E-01 -3.47E-01 8.54E-01
84 singlet -101.674363 6.49 52334 191.081 1.21E-01 -4.33E-01 7.17E-01 2.43E-01 8.72E-01
85 singlet -101.673990 6.50 52416 190.783 2.72E-01 3.66E-01 -1.18 -4.04E-01 1.30
86 singlet -101.673623 6.51 52497 190.490 2.77E-01 -9.85E-01 8.54E-01 -2.00E-01 1.31
87 singlet -101.671748 6.56 52908 189.008 1.03E-01 7.24E-01 -2.96E-01 1.80E-01 8.03E-01
88 singlet -101.671324 6.57 53001 188.676 5.06E-03 -8.62E-02 1.48E-01 4.37E-02 1.77E-01
89 singlet -101.670678 6.59 53143 188.173 2.20E-02 3.15E-01 -1.31E-01 1.41E-01 3.69E-01
90 singlet -101.670083 6.61 53274 187.712 1.71E-02 -8.63E-02 -5.38E-02 3.08E-01 3.25E-01
91 singlet -101.669890 6.61 53316 187.563 5.38E-03 -8.70E-02 1.60E-01 3.09E-03 1.82E-01
92 singlet -101.669374 6.62 53429 187.165 1.02E-02 4.81E-02 -2.14E-01 1.22E-01 2.51E-01
93 singlet -101.668855 6.64 53543 186.767 1.67E-03 -3.14E-02 -9.17E-02 2.95E-02 1.01E-01
94 singlet -101.668336 6.65 53657 186.371 8.89E-02 -8.00E-02 -5.14E-02 -7.32E-01 7.38E-01
95 singlet -101.666848 6.69 53984 185.243 5.95E-02 -2.82E-01 -2.69E-01 4.58E-01 6.02E-01
96 singlet -101.666302 6.71 54104 184.832 1.76E-02 2.52E-01 1.94E-01 -7.79E-02 3.27E-01
97 singlet -101.665915 6.72 54189 184.543 1.66E-01 -3.16E-02 9.29E-01 -3.85E-01 1.00
98 singlet -101.665235 6.74 54338 184.036 2.29E-02 -2.62E-01 -2.48E-01 8.92E-02 3.72E-01
99 singlet -101.664845 6.75 54423 183.747 3.26E-01 4.39E-01 1.08 -7.78E-01 1.40
100 singlet -101.664154 6.77 54575 183.236 8.07E-02 -2.80E-01 3.71E-01 -5.19E-01 6.97E-01
101 singlet -101.663651 6.78 54685 182.866 6.68E-02 -5.67E-01 8.43E-02 -2.70E-01 6.34E-01
102 singlet -101.663301 6.79 54762 182.610 1.04E-02 -3.28E-02 -1.99E-01 -1.49E-01 2.51E-01
103 singlet -101.663233 6.79 54777 182.560 1.26E-02 1.10E-01 8.58E-02 2.37E-01 2.75E-01
104 singlet -101.662622 6.81 54911 182.114 6.67E-02 -2.39E-01 4.72E-01 -3.45E-01 6.32E-01
105 singlet -101.662390 6.81 54962 181.945 8.07E-02 -1.42E-01 -5.52E-01 3.98E-01 6.95E-01
106 singlet -101.661596 6.84 55136 181.370 2.53E-03 4.24E-02 8.78E-02 7.48E-02 1.22E-01
107 singlet -101.661359 6.84 55188 181.199 6.87E-03 -7.18E-02 1.83E-01 4.68E-02 2.02E-01
108 singlet -101.660759 6.86 55320 180.768 1.90E-02 -2.14E-02 -2.64E-01 2.07E-01 3.36E-01
109 singlet -101.660698 6.86 55334 180.724 1.66E-02 -2.37E-01 1.74E-02 2.06E-01 3.15E-01
110 singlet -101.660529 6.87 55371 180.603 2.54E-02 6.77E-02 -2.38E-01 2.99E-01 3.88E-01
111 singlet -101.660310 6.87 55419 180.447 9.27E-04 6.00E-05 -3.28E-02 6.65E-02 7.42E-02
112 singlet -101.660120 6.88 55460 180.311 4.25E-03 -4.99E-02 -5.94E-02 -1.38E-01 1.58E-01
113 singlet -101.660037 6.88 55478 180.252 1.86E-03 4.66E-02 6.87E-02 -6.46E-02 1.05E-01
114 singlet -101.659645 6.89 55565 179.972 1.00E-02 1.41E-01 1.95E-01 -3.73E-02 2.43E-01
115 singlet -101.659583 6.89 55578 179.928 3.11E-02 9.12E-02 3.85E-01 -1.64E-01 4.29E-01
116 singlet -101.659060 6.90 55693 179.557 1.81E-01 -1.39E-01 -9.42E-01 4.03E-01 1.03
117 singlet -101.658931 6.91 55721 179.466 1.28E-02 -8.93E-02 1.07E-01 -2.37E-01 2.75E-01
118 singlet -101.658584 6.92 55797 179.222 9.66E-03 1.71E-01 -1.62E-01 -3.70E-02 2.38E-01
119 singlet -101.658413 6.92 55835 179.101 2.54E-02 -2.04E-01 3.02E-01 -1.28E-01 3.87E-01
120 singlet -101.658322 6.93 55855 179.037 3.42E-03 6.47E-02 -4.28E-02 1.18E-01 1.42E-01
121 singlet -101.657321 6.95 56075 178.335 1.08E-02 1.43E-01 -1.74E-01 -1.14E-01 2.52E-01
122 singlet -101.657039 6.96 56136 178.139 8.55E-02 5.33E-01 -1.80E-01 4.29E-01 7.08E-01
123 singlet -101.656738 6.97 56203 177.930 6.41E-02 -5.41E-01 2.02E-01 -2.03E-01 6.12E-01
124 singlet -101.656556 6.97 56243 177.803 1.42E-02 -8.26E-02 -2.10E-01 1.79E-01 2.88E-01
125 singlet -101.656222 6.98 56316 177.571 8.94E-03 -7.84E-02 2.01E-01 -7.48E-02 2.28E-01
126 singlet -101.655828 6.99 56402 177.300 3.20E-02 -8.13E-02 -4.18E-01 7.35E-02 4.32E-01
127 singlet -101.655760 6.99 56417 177.253 3.28E-02 -2.62E-01 -2.77E-01 -2.13E-01 4.37E-01
128 singlet -101.655303 7.01 56518 176.938 1.40E-02 -2.65E-01 9.47E-02 5.20E-02 2.86E-01
129 singlet -101.654862 7.02 56614 176.635 1.67E-02 -2.99E-01 -4.34E-03 8.47E-02 3.11E-01
130 singlet -101.654753 7.02 56638 176.561 2.10E-02 -2.88E-01 1.97E-01 4.15E-03 3.49E-01
131 singlet -101.654578 7.03 56677 176.441 8.27E-02 4.23E-01 -5.47E-01 -2.79E-02 6.93E-01
132 singlet -101.654267 7.04 56745 176.229 1.46E-02 2.43E-01 -1.16E-01 1.10E-01 2.92E-01
133 singlet -101.653765 7.05 56855 175.887 3.02E-02 3.80E-02 -2.04E-01 3.63E-01 4.18E-01
134 singlet -101.653460 7.06 56922 175.681 2.71E-02 1.66E-01 9.07E-02 3.48E-01 3.96E-01
135 singlet -101.653219 7.06 56975 175.518 3.56E-02 -2.77E-01 3.59E-01 7.53E-03 4.54E-01
136 singlet -101.653102 7.07 57001 175.439 1.91E-02 9.25E-03 2.10E-01 -2.57E-01 3.32E-01
137 singlet -101.652755 7.08 57077 175.204 3.91E-02 1.66E-01 7.40E-03 -4.45E-01 4.75E-01
138 singlet -101.652494 7.08 57134 175.029 9.57E-03 -1.65E-01 5.78E-02 -1.56E-01 2.34E-01
139 singlet -101.652399 7.09 57155 174.965 1.79E-02 6.88E-02 -1.54E-01 2.73E-01 3.21E-01
140 singlet -101.652032 7.10 57235 174.719 8.10E-03 -1.01E-01 -1.77E-02 -1.89E-01 2.15E-01
141 singlet -101.651925 7.10 57259 174.647 1.63E-03 9.14E-02 3.19E-02 -1.66E-03 9.69E-02
142 singlet -101.651712 7.10 57306 174.505 5.22E-03 -1.36E-01 -9.28E-02 5.34E-02 1.73E-01
143 singlet -101.650997 7.12 57463 174.028 1.69E-02 -9.24E-03 -2.60E-01 -1.70E-01 3.11E-01
144 singlet -101.650788 7.13 57508 173.889 3.66E-02 -2.40E-01 3.79E-01 -9.01E-02 4.58E-01
145 singlet -101.650084 7.15 57663 173.423 2.18E-03 5.32E-02 -2.05E-02 -9.60E-02 1.11E-01
146 singlet -101.649737 7.16 57739 173.195 3.72E-02 4.01E-01 2.19E-01 -4.96E-02 4.60E-01
147 singlet -101.649396 7.17 57814 172.970 5.82E-03 -1.98E-02 -1.36E-01 1.18E-01 1.82E-01
148 singlet -101.648438 7.19 58024 172.344 5.92E-02 -2.54E-01 -3.92E-01 3.42E-01 5.79E-01
149 singlet -101.647944 7.21 58133 172.022 5.24E-03 1.18E-01 -1.20E-01 3.23E-02 1.72E-01
150 singlet -101.647078 7.23 58323 171.461 6.79E-03 -1.47E-01 -9.80E-02 -8.35E-02 1.95E-01
151 singlet -101.646662 7.24 58414 171.194 4.56E-03 -1.32E-02 1.44E-01 6.84E-02 1.60E-01
152 singlet -101.646495 7.25 58451 171.086 6.49E-03 -8.55E-02 -1.62E-01 -5.43E-02 1.91E-01
153 singlet -101.645922 7.26 58576 170.719 1.09E-02 -1.33E-03 2.90E-02 -2.46E-01 2.48E-01
154 singlet -101.645397 7.28 58692 170.383 7.35E-03 7.45E-02 1.58E-01 -1.03E-01 2.03E-01
155 singlet -101.645203 7.28 58734 170.260 1.86E-03 7.67E-02 -6.67E-02 9.76E-03 1.02E-01
156 singlet -101.644954 7.29 58789 170.102 1.36E-02 1.25E-02 2.49E-01 1.18E-01 2.76E-01
157 singlet -101.644691 7.30 58847 169.935 4.38E-03 -2.01E-02 3.34E-02 1.51E-01 1.56E-01
158 singlet -101.644388 7.30 58913 169.743 1.27E-02 -1.34E-01 -1.48E-01 1.77E-01 2.67E-01
159 singlet -101.644037 7.31 58990 169.521 1.49E-02 1.37E-01 -2.54E-01 -6.93E-03 2.88E-01
160 singlet -101.643628 7.32 59080 169.264 1.15E-02 2.51E-01 8.42E-03 3.30E-02 2.53E-01
161 singlet -101.643548 7.33 59097 169.214 3.38E-03 -4.13E-02 1.06E-01 -7.54E-02 1.37E-01
162 singlet -101.643278 7.33 59157 169.044 8.96E-03 6.64E-02 1.50E-01 -1.50E-01 2.23E-01
163 singlet -101.642886 7.35 59243 168.799 2.26E-03 -7.97E-02 4.77E-02 -6.29E-02 1.12E-01
164 singlet -101.642560 7.35 59314 168.595 3.21E-02 3.12E-01 2.32E-01 -1.64E-01 4.22E-01
165 singlet -101.642330 7.36 59365 168.452 9.79E-03 2.26E-01 -4.25E-03 5.50E-02 2.33E-01
166 singlet -101.642043 7.37 59428 168.273 1.35E-02 9.79E-02 1.80E-01 1.81E-01 2.74E-01
167 singlet -101.641419 7.38 59565 167.887 3.51E-03 -5.69E-02 -4.54E-02 1.18E-01 1.39E-01
168 singlet -101.641120 7.39 59630 167.702 5.61E-03 -8.63E-02 3.02E-02 -1.50E-01 1.76E-01
169 singlet -101.640884 7.40 59682 167.556 6.84E-03 -1.23E-01 3.33E-02 -1.46E-01 1.94E-01
170 singlet -101.640675 7.41 59728 167.427 7.64E-03 2.18E-02 -8.51E-03 2.03E-01 2.05E-01
171 singlet -101.640284 7.42 59814 167.187 7.37E-03 1.48E-01 6.08E-02 1.21E-01 2.01E-01
172 singlet -101.639854 7.43 59908 166.924 3.74E-03 4.22E-02 1.30E-01 -4.13E-02 1.43E-01
173 singlet -101.639605 7.43 59963 166.772 6.03E-03 8.08E-02 1.47E-01 -6.95E-02 1.82E-01
174 singlet -101.639268 7.44 60037 166.566 1.99E-02 -9.58E-02 -3.14E-01 4.10E-02 3.31E-01
175 singlet -101.639012 7.45 60093 166.410 1.72E-03 -5.76E-03 9.45E-02 -2.21E-02 9.72E-02
176 singlet -101.638797 7.46 60140 166.280 1.73E-03 5.94E-02 7.70E-02 5.57E-03 9.74E-02
177 singlet -101.638191 7.47 60273 165.913 4.75E-03 -4.45E-02 1.44E-01 -5.43E-02 1.61E-01
178 singlet -101.637864 7.48 60345 165.715 4.73E-03 1.64E-02 -1.05E-01 1.19E-01 1.60E-01
179 singlet -101.637792 7.48 60361 165.672 7.38E-03 9.92E-02 1.67E-01 -4.91E-02 2.00E-01
180 singlet -101.637612 7.49 60400 165.564 1.01E-02 1.33E-01 1.58E-01 -1.10E-01 2.35E-01
181 singlet -101.637427 7.49 60441 165.453 2.47E-03 -4.04E-02 6.72E-03 1.08E-01 1.16E-01
182 singlet -101.637176 7.50 60496 165.302 5.54E-04 -5.12E-02 1.64E-02 -1.07E-02 5.49E-02
183 singlet -101.636925 7.51 60551 165.152 5.32E-03 4.82E-02 1.01E-01 1.27E-01 1.70E-01
184 singlet -101.636886 7.51 60560 165.128 7.27E-03 -1.93E-01 1.92E-02 -4.35E-02 1.98E-01
185 singlet -101.636782 7.51 60582 165.066 2.11E-03 -1.52E-02 5.35E-02 9.15E-02 1.07E-01
186 singlet -101.636568 7.52 60629 164.938 6.24E-05 -1.30E-02 5.34E-03 1.18E-02 1.84E-02
187 singlet -101.636404 7.52 60665 164.840 1.42E-03 2.81E-02 8.22E-02 1.39E-02 8.80E-02
188 singlet -101.635615 7.54 60839 164.371 1.47E-02 7.02E-03 -2.06E-01 -1.93E-01 2.82E-01
189 singlet -101.635475 7.55 60869 164.288 8.54E-03 -1.80E-01 -1.12E-01 -3.09E-02 2.14E-01
190 singlet -101.635134 7.56 60944 164.087 4.03E-02 -1.95E-01 3.51E-01 -2.36E-01 4.66E-01
191 singlet -101.634752 7.57 61028 163.861 4.54E-03 8.20E-02 1.25E-01 4.50E-02 1.56E-01
192 singlet -101.634524 7.57 61078 163.727 1.31E-02 -3.74E-02 -2.62E-01 -2.23E-02 2.66E-01
193 singlet -101.634126 7.58 61165 163.493 9.88E-03 -1.39E-01 -1.23E-01 -1.35E-01 2.30E-01
194 singlet -101.633835 7.59 61229 163.323 6.36E-03 4.43E-02 -1.78E-01 -1.94E-02 1.84E-01
195 singlet -101.633753 7.59 61247 163.275 1.50E-02 -1.41E-01 1.76E-01 -1.72E-01 2.84E-01
196 singlet -101.633338 7.60 61338 163.032 3.75E-03 1.25E-01 -6.07E-02 2.85E-02 1.42E-01
197 singlet -101.633177 7.61 61374 162.938 1.07E-02 1.71E-01 -1.32E-01 -1.04E-01 2.40E-01
198 singlet -101.632858 7.62 61444 162.752 5.96E-03 3.38E-03 -1.59E-01 -8.01E-02 1.78E-01
199 singlet -101.632542 7.63 61513 162.569 1.59E-03 2.53E-02 -7.24E-02 5.13E-02 9.23E-02
200 singlet -101.632410 7.63 61542 162.492 6.45E-03 -7.98E-02 -1.51E-01 7.25E-02 1.85E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.10Osc. strength : 2.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -6.7326 113a -1.1512 43.05
109a -6.7326 114a -0.9700 36.35
109a -6.7326 116a -0.6748 2.94
110a -6.7121 113a -1.1512 10.24
110a -6.7121 114a -0.9700 1.99
111a -6.6119 113a -1.1512 1.27
112a -6.1721 113a -1.1512 1.06

2 singlet∆E (eV): 4.11Osc. strength : 7.14E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -6.7326 113a -1.1512 10.89
109a -6.7326 114a -0.9700 1.3
110a -6.7121 113a -1.1512 45.73
110a -6.7121 114a -0.9700 29.08
110a -6.7121 116a -0.6748 5.78
110a -6.7121 118a -0.5425 1.26
111a -6.6119 113a -1.1512 1.12

3 singlet∆E (eV): 4.28Osc. strength : 4.88E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
112a -6.1721 113a -1.1512 95

4 singlet∆E (eV): 4.52Osc. strength : 1.01E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
111a -6.6119 113a -1.1512 1.18
112a -6.1721 114a -0.9700 81.39
112a -6.1721 116a -0.6748 11.94

5 singlet∆E (eV): 4.64Osc. strength : 4.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
112a -6.1721 115a -0.7530 85.36
112a -6.1721 116a -0.6748 5.16
112a -6.1721 117a -0.6357 1.73
112a -6.1721 118a -0.5425 1.63

6 singlet∆E (eV): 4.70Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
111a -6.6119 117a -0.6357 2.09
112a -6.1721 114a -0.9700 12.42
112a -6.1721 115a -0.7530 6.05
112a -6.1721 116a -0.6748 67.49
112a -6.1721 118a -0.5425 6.35

7 singlet∆E (eV): 4.73Osc. strength : 9.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 113a -1.1512 1
106a -7.3671 116a -0.6748 1.18
111a -6.6119 114a -0.9700 1.03
112a -6.1721 115a -0.7530 2.37
112a -6.1721 117a -0.6357 86.08
112a -6.1721 118a -0.5425 2.53

8 singlet∆E (eV): 4.83Osc. strength : 2.61E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3671 113a -1.1512 1.92
110a -6.7121 113a -1.1512 1.87
111a -6.6119 113a -1.1512 83.06
111a -6.6119 114a -0.9700 1.87
112a -6.1721 118a -0.5425 3.95

9 singlet∆E (eV): 4.84Osc. strength : 6.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
111a -6.6119 113a -1.1512 2.5
111a -6.6119 114a -0.9700 2.46
112a -6.1721 114a -0.9700 1.14
112a -6.1721 116a -0.6748 6.65
112a -6.1721 117a -0.6357 2.92
112a -6.1721 118a -0.5425 77.47

10 singlet∆E (eV): 4.92Osc. strength : 1.58E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.2293 117a -0.6357 1.23
110a -6.7121 114a -0.9700 1.25
111a -6.6119 113a -1.1512 2.8
111a -6.6119 114a -0.9700 76.06
111a -6.6119 116a -0.6748 7.41
112a -6.1721 118a -0.5425 1.15

11 singlet∆E (eV): 5.00Osc. strength : 5.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.2293 116a -0.6748 1.39
109a -6.7326 116a -0.6748 3.45
110a -6.7121 115a -0.7530 3.79
110a -6.7121 116a -0.6748 7.26
110a -6.7121 117a -0.6357 4.63
111a -6.6119 115a -0.7530 34.23
111a -6.6119 116a -0.6748 2.61
111a -6.6119 117a -0.6357 29.79
112a -6.1721 116a -0.6748 1.08
112a -6.1721 118a -0.5425 1.44

12 singlet∆E (eV): 5.04Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -6.7326 115a -0.7530 2.87
109a -6.7326 117a -0.6357 7.26
110a -6.7121 114a -0.9700 2.85
110a -6.7121 115a -0.7530 10.72
110a -6.7121 116a -0.6748 19.51
110a -6.7121 117a -0.6357 10.5
110a -6.7121 118a -0.5425 1.87
111a -6.6119 114a -0.9700 2.94
111a -6.6119 115a -0.7530 4.78
111a -6.6119 116a -0.6748 11.66

13 singlet∆E (eV): 5.07Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5159 114a -0.9700 2.36
105a -7.5159 115a -0.7530 3.46
105a -7.5159 116a -0.6748 2.92
105a -7.5159 118a -0.5425 4.22
107a -7.2293 115a -0.7530 2.34
108a -7.0096 113a -1.1512 23.33
108a -7.0096 114a -0.9700 3.55
108a -7.0096 115a -0.7530 14.65
108a -7.0096 117a -0.6357 3.88
108a -7.0096 118a -0.5425 2.69

14 singlet∆E (eV): 5.08Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5159 114a -0.9700 1.1
105a -7.5159 115a -0.7530 1.87
105a -7.5159 118a -0.5425 1.94
107a -7.2293 117a -0.6357 1.06
108a -7.0096 113a -1.1512 5.64
108a -7.0096 115a -0.7530 3.99
108a -7.0096 117a -0.6357 1.18
108a -7.0096 118a -0.5425 1.19
109a -6.7326 114a -0.9700 2.59
109a -6.7326 116a -0.6748 6.65

15 singlet∆E (eV): 5.12Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -6.7326 113a -1.1512 1.75
109a -6.7326 114a -0.9700 7.99
109a -6.7326 115a -0.7530 4.52
109a -6.7326 116a -0.6748 15.8
109a -6.7326 117a -0.6357 21.42
109a -6.7326 118a -0.5425 8.61
110a -6.7121 114a -0.9700 1.86
110a -6.7121 116a -0.6748 6.34
110a -6.7121 117a -0.6357 2.6
110a -6.7121 118a -0.5425 2.14

16 singlet∆E (eV): 5.16Osc. strength : 1.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3671 115a -0.7530 2.1
106a -7.3671 117a -0.6357 1.08
108a -7.0096 113a -1.1512 8.12
110a -6.7121 113a -1.1512 2.06
110a -6.7121 114a -0.9700 1.62
110a -6.7121 117a -0.6357 1.46
111a -6.6119 115a -0.7530 33.26
111a -6.6119 116a -0.6748 9.58
111a -6.6119 117a -0.6357 33.94

17 singlet∆E (eV): 5.19Osc. strength : 9.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5159 115a -0.7530 1.06
105a -7.5159 118a -0.5425 1.28
108a -7.0096 113a -1.1512 15.54
108a -7.0096 114a -0.9700 2.13
108a -7.0096 115a -0.7530 8.49
108a -7.0096 116a -0.6748 1.35
108a -7.0096 117a -0.6357 2.69
108a -7.0096 118a -0.5425 1.11
109a -6.7326 113a -1.1512 1.93
109a -6.7326 114a -0.9700 3.69

18 singlet∆E (eV): 5.22Osc. strength : 5.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
111a -6.6119 120a 0.0409 3.64
112a -6.1721 119a -0.1558 87.49

19 singlet∆E (eV): 5.23Osc. strength : 9.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -6.7326 113a -1.1512 38.48
109a -6.7326 114a -0.9700 35.4
109a -6.7326 115a -0.7530 3.07
109a -6.7326 116a -0.6748 2.78
109a -6.7326 117a -0.6357 4.83
109a -6.7326 118a -0.5425 1.14
110a -6.7121 113a -1.1512 2.55
110a -6.7121 114a -0.9700 8.03

20 singlet∆E (eV): 5.24Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.0096 113a -1.1512 35.71
108a -7.0096 114a -0.9700 1.19
108a -7.0096 115a -0.7530 5.67
108a -7.0096 117a -0.6357 1.58
108a -7.0096 118a -0.5425 1.18
109a -6.7326 114a -0.9700 6.57
110a -6.7121 113a -1.1512 9.15
110a -6.7121 114a -0.9700 19.82
110a -6.7121 115a -0.7530 2.46
111a -6.6119 118a -0.5425 6.88

21 singlet∆E (eV): 5.30Osc. strength : 5.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3671 114a -0.9700 1.33
106a -7.3671 118a -0.5425 1.9
107a -7.2293 113a -1.1512 3.27
108a -7.0096 113a -1.1512 4.01
108a -7.0096 114a -0.9700 6.58
108a -7.0096 115a -0.7530 1.17
110a -6.7121 114a -0.9700 1.62
110a -6.7121 118a -0.5425 1.63
111a -6.6119 116a -0.6748 9.43
111a -6.6119 117a -0.6357 3.17

22 singlet∆E (eV): 5.39Osc. strength : 1.60E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3671 114a -0.9700 5.73
107a -7.2293 113a -1.1512 43.38
108a -7.0096 114a -0.9700 21.63
108a -7.0096 118a -0.5425 1.84
111a -6.6119 118a -0.5425 5.78
111a -6.6119 119a -0.1558 2.32
112a -6.1721 120a 0.0409 7.63

23 singlet∆E (eV): 5.40Osc. strength : 1.41E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3671 114a -0.9700 2.08
107a -7.2293 113a -1.1512 28.21
108a -7.0096 114a -0.9700 36.71
108a -7.0096 116a -0.6748 8.22
108a -7.0096 117a -0.6357 5.93
108a -7.0096 118a -0.5425 5.65
110a -6.7121 115a -0.7530 1.77
112a -6.1721 120a 0.0409 2.1

24 singlet∆E (eV): 5.41Osc. strength : 2.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.2293 113a -1.1512 1.08
108a -7.0096 114a -0.9700 6.05
111a -6.6119 118a -0.5425 4.05
111a -6.6119 119a -0.1558 17.14
112a -6.1721 120a 0.0409 59.75

25 singlet∆E (eV): 5.42Osc. strength : 4.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.3862 115a -0.7530 1.29
103a -8.3862 116a -0.6748 2.26
103a -8.3862 117a -0.6357 1.84
107a -7.2293 113a -1.1512 4.63
108a -7.0096 114a -0.9700 9.05
108a -7.0096 115a -0.7530 15.44
108a -7.0096 116a -0.6748 20.69
108a -7.0096 117a -0.6357 31.28
108a -7.0096 118a -0.5425 1.27
109a -6.7326 116a -0.6748 1.13

26 singlet∆E (eV): 5.47Osc. strength : 8.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3671 113a -1.1512 5.95
107a -7.2293 114a -0.9700 1.95
108a -7.0096 114a -0.9700 2.43
108a -7.0096 116a -0.6748 1.38
108a -7.0096 117a -0.6357 2.74
109a -6.7326 116a -0.6748 5.46
110a -6.7121 115a -0.7530 46.62
110a -6.7121 116a -0.6748 24.09
110a -6.7121 119a -0.1558 1.25

27 singlet∆E (eV): 5.49Osc. strength : 9.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3671 113a -1.1512 49.62
107a -7.2293 114a -0.9700 21.8
108a -7.0096 114a -0.9700 1.05
109a -6.7326 115a -0.7530 7.79
110a -6.7121 115a -0.7530 2.5
110a -6.7121 116a -0.6748 3.79
111a -6.6119 119a -0.1558 1.01

28 singlet∆E (eV): 5.51Osc. strength : 7.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3671 113a -1.1512 3.9
107a -7.2293 114a -0.9700 1.65
109a -6.7326 115a -0.7530 65.69
109a -6.7326 116a -0.6748 5.5
110a -6.7121 115a -0.7530 8.78
110a -6.7121 116a -0.6748 4.03
110a -6.7121 117a -0.6357 5.03

29 singlet∆E (eV): 5.54Osc. strength : 2.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3671 113a -1.1512 1.14
108a -7.0096 114a -0.9700 2.19
108a -7.0096 115a -0.7530 1.73
108a -7.0096 116a -0.6748 9.75
108a -7.0096 118a -0.5425 3.13
109a -6.7326 115a -0.7530 7.84
109a -6.7326 116a -0.6748 5.25
109a -6.7326 117a -0.6357 5.23
110a -6.7121 115a -0.7530 7.68
110a -6.7121 116a -0.6748 4.65

30 singlet∆E (eV): 5.57Osc. strength : 9.64E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -6.7326 115a -0.7530 3.82
109a -6.7326 116a -0.6748 41.36
109a -6.7326 117a -0.6357 43.56
110a -6.7121 116a -0.6748 4.85
110a -6.7121 117a -0.6357 1.98

31 singlet∆E (eV): 5.60Osc. strength : 7.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.0096 115a -0.7530 1.2
108a -7.0096 116a -0.6748 11.84
108a -7.0096 117a -0.6357 17.46
108a -7.0096 118a -0.5425 3.45
109a -6.7326 120a 0.0409 1.65
110a -6.7121 115a -0.7530 1.18
110a -6.7121 116a -0.6748 2.87
110a -6.7121 117a -0.6357 2.99
110a -6.7121 118a -0.5425 38.41
110a -6.7121 119a -0.1558 5.88

32 singlet∆E (eV): 5.63Osc. strength : 4.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.0096 116a -0.6748 2.58
108a -7.0096 117a -0.6357 2.14
109a -6.7326 116a -0.6748 3.12
109a -6.7326 117a -0.6357 3.13
109a -6.7326 118a -0.5425 28.88
109a -6.7326 119a -0.1558 26.39
109a -6.7326 120a 0.0409 12.99
109a -6.7326 121a 0.2158 4.59
110a -6.7121 118a -0.5425 1.31
110a -6.7121 119a -0.1558 1.92

33 singlet∆E (eV): 5.64Osc. strength : 7.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5159 113a -1.1512 2.97
106a -7.3671 113a -1.1512 15.41
106a -7.3671 114a -0.9700 5.21
107a -7.2293 113a -1.1512 2.48
107a -7.2293 114a -0.9700 37.12
107a -7.2293 115a -0.7530 1.29
107a -7.2293 116a -0.6748 2.48
108a -7.0096 115a -0.7530 1.57
108a -7.0096 116a -0.6748 6.6
108a -7.0096 117a -0.6357 4.45

34 singlet∆E (eV): 5.65Osc. strength : 3.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3671 113a -1.1512 9.41
107a -7.2293 114a -0.9700 14.99
108a -7.0096 115a -0.7530 3.92
108a -7.0096 116a -0.6748 10.35
108a -7.0096 117a -0.6357 6.05
108a -7.0096 118a -0.5425 2.01
109a -6.7326 118a -0.5425 2.83
109a -6.7326 119a -0.1558 2.99
110a -6.7121 115a -0.7530 1.54
110a -6.7121 116a -0.6748 2.3

35 singlet∆E (eV): 5.67Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5159 113a -1.1512 2.58
106a -7.3671 113a -1.1512 1.66
107a -7.2293 114a -0.9700 3.3
107a -7.2293 115a -0.7530 1
108a -7.0096 115a -0.7530 1.58
108a -7.0096 116a -0.6748 4.74
109a -6.7326 118a -0.5425 1.46
109a -6.7326 120a 0.0409 2.73
110a -6.7121 117a -0.6357 1.09
110a -6.7121 118a -0.5425 25.23

36 singlet∆E (eV): 5.69Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5159 113a -1.1512 11.27
106a -7.3671 114a -0.9700 12.71
107a -7.2293 113a -1.1512 2.75
107a -7.2293 120a 0.0409 1.21
108a -7.0096 118a -0.5425 1.68
110a -6.7121 118a -0.5425 5.53
111a -6.6119 119a -0.1558 13.05
112a -6.1721 120a 0.0409 9.55
112a -6.1721 121a 0.2158 11.15
112a -6.1721 122a 0.3024 22.39

37 singlet∆E (eV): 5.71Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5159 113a -1.1512 3.26
109a -6.7326 116a -0.6748 2.91
109a -6.7326 117a -0.6357 5.87
109a -6.7326 118a -0.5425 39.75
109a -6.7326 119a -0.1558 18.57
109a -6.7326 120a 0.0409 7.6
109a -6.7326 121a 0.2158 2.4
110a -6.7121 118a -0.5425 1.88
110a -6.7121 119a -0.1558 1.22
110a -6.7121 120a 0.0409 1.6

38 singlet∆E (eV): 5.71Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5159 113a -1.1512 21.7
106a -7.3671 114a -0.9700 20.79
107a -7.2293 113a -1.1512 3.31
107a -7.2293 114a -0.9700 7.34
108a -7.0096 118a -0.5425 1.3
109a -6.7326 118a -0.5425 7.82
109a -6.7326 119a -0.1558 1.05
110a -6.7121 118a -0.5425 2.36
111a -6.6119 119a -0.1558 5.83
112a -6.1721 120a 0.0409 3.84

39 singlet∆E (eV): 5.74Osc. strength : 8.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5159 113a -1.1512 49.68
106a -7.3671 114a -0.9700 35.45
107a -7.2293 113a -1.1512 2.24
107a -7.2293 115a -0.7530 2.23
112a -6.1721 121a 0.2158 1.11

40 singlet∆E (eV): 5.79Osc. strength : 9.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5159 114a -0.9700 1.05
105a -7.5159 115a -0.7530 3.58
106a -7.3671 114a -0.9700 2.04
106a -7.3671 115a -0.7530 5.96
106a -7.3671 117a -0.6357 6.73
107a -7.2293 115a -0.7530 10.74
107a -7.2293 116a -0.6748 21.93
107a -7.2293 118a -0.5425 1.52
108a -7.0096 115a -0.7530 5.25
108a -7.0096 117a -0.6357 1.88

41 singlet∆E (eV): 5.80Osc. strength : 2.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3671 114a -0.9700 3.25
107a -7.2293 119a -0.1558 3.63
111a -6.6119 120a 0.0409 10.68
111a -6.6119 122a 0.3024 1.11
112a -6.1721 119a -0.1558 2.49
112a -6.1721 121a 0.2158 22.59
112a -6.1721 122a 0.3024 28.9
112a -6.1721 123a 0.3830 13.55
112a -6.1721 125a 0.6724 3.17
112a -6.1721 126a 0.7434 1.35

42 singlet∆E (eV): 5.81Osc. strength : 1.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5159 115a -0.7530 1.33
106a -7.3671 117a -0.6357 1.96
107a -7.2293 115a -0.7530 3.3
107a -7.2293 116a -0.6748 5.71
108a -7.0096 115a -0.7530 2.59
108a -7.0096 116a -0.6748 1.41
108a -7.0096 118a -0.5425 7.51
111a -6.6119 119a -0.1558 17.23
112a -6.1721 120a 0.0409 3.88
112a -6.1721 121a 0.2158 23.03

43 singlet∆E (eV): 5.82Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.4748 113a -1.1512 1.01
106a -7.3671 113a -1.1512 1.57
106a -7.3671 115a -0.7530 1.66
106a -7.3671 117a -0.6357 6.6
107a -7.2293 115a -0.7530 6.32
107a -7.2293 116a -0.6748 26.71
107a -7.2293 118a -0.5425 2.44
108a -7.0096 115a -0.7530 3.26
108a -7.0096 116a -0.6748 2.53
108a -7.0096 117a -0.6357 1.23

44 singlet∆E (eV): 5.87Osc. strength : 8.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 113a -1.1512 2.91
102a -8.4748 114a -0.9700 1.5
105a -7.5159 117a -0.6357 3.79
106a -7.3671 114a -0.9700 1.92
107a -7.2293 115a -0.7530 32.58
107a -7.2293 117a -0.6357 30.55
108a -7.0096 116a -0.6748 1.68
108a -7.0096 117a -0.6357 1.32
108a -7.0096 118a -0.5425 6.86
111a -6.6119 118a -0.5425 1.97

45 singlet∆E (eV): 5.88Osc. strength : 9.14E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.0096 120a 0.0409 1.1
110a -6.7121 119a -0.1558 1.24
111a -6.6119 119a -0.1558 22.25
111a -6.6119 120a 0.0409 3.36
111a -6.6119 122a 0.3024 1
112a -6.1721 120a 0.0409 3.92
112a -6.1721 122a 0.3024 18.58
112a -6.1721 123a 0.3830 38.24

46 singlet∆E (eV): 5.90Osc. strength : 1.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -8.3366 113a -1.1512 8.37
104a -8.3366 115a -0.7530 2.54
104a -8.3366 116a -0.6748 10.86
104a -8.3366 117a -0.6357 14.43
104a -8.3366 118a -0.5425 6.43
105a -7.5159 114a -0.9700 2.32
106a -7.3671 115a -0.7530 20.82
106a -7.3671 116a -0.6748 1.04
106a -7.3671 117a -0.6357 10.08
107a -7.2293 115a -0.7530 2.11

47 singlet∆E (eV): 5.92Osc. strength : 5.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5159 114a -0.9700 45.93
105a -7.5159 115a -0.7530 1.7
105a -7.5159 118a -0.5425 2.42
107a -7.2293 115a -0.7530 4.46
107a -7.2293 118a -0.5425 2.35
107a -7.2293 119a -0.1558 1.86
111a -6.6119 120a 0.0409 15.66
112a -6.1721 121a 0.2158 2.38
112a -6.1721 123a 0.3830 5.26
112a -6.1721 125a 0.6724 2.52

48 singlet∆E (eV): 5.93Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -8.3366 113a -1.1512 1.16
104a -8.3366 116a -0.6748 2.4
104a -8.3366 117a -0.6357 3.08
104a -8.3366 118a -0.5425 1.43
105a -7.5159 114a -0.9700 21.88
105a -7.5159 115a -0.7530 2.54
105a -7.5159 118a -0.5425 1.43
106a -7.3671 115a -0.7530 4.56
106a -7.3671 117a -0.6357 1.06
107a -7.2293 115a -0.7530 3.63

49 singlet∆E (eV): 5.94Osc. strength : 2.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 113a -1.1512 1.3
104a -8.3366 113a -1.1512 1.69
104a -8.3366 116a -0.6748 2.13
104a -8.3366 117a -0.6357 2.52
104a -8.3366 118a -0.5425 1.26
105a -7.5159 114a -0.9700 4.91
105a -7.5159 115a -0.7530 1.55
106a -7.3671 115a -0.7530 30.47
106a -7.3671 116a -0.6748 12.07
107a -7.2293 115a -0.7530 3.9

50 singlet∆E (eV): 5.95Osc. strength : 7.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 113a -1.1512 1.61
103a -8.3862 116a -0.6748 1.02
104a -8.3366 113a -1.1512 1.41
105a -7.5159 114a -0.9700 6.57
105a -7.5159 115a -0.7530 10.32
106a -7.3671 115a -0.7530 3.62
106a -7.3671 116a -0.6748 12.45
106a -7.3671 117a -0.6357 1.23
107a -7.2293 115a -0.7530 15.75
107a -7.2293 117a -0.6357 26.21

51 singlet∆E (eV): 5.99Osc. strength : 3.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 113a -1.1512 1.81
102a -8.4748 114a -0.9700 1.18
105a -7.5159 115a -0.7530 2.38
105a -7.5159 116a -0.6748 2.23
105a -7.5159 117a -0.6357 1.2
106a -7.3671 115a -0.7530 18.3
106a -7.3671 116a -0.6748 43.26
106a -7.3671 117a -0.6357 13.06
107a -7.2293 117a -0.6357 2.14
111a -6.6119 115a -0.7530 1.13

52 singlet∆E (eV): 6.00Osc. strength : 1.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5159 115a -0.7530 2.91
105a -7.5159 116a -0.6748 1.19
107a -7.2293 118a -0.5425 3.67
108a -7.0096 120a 0.0409 28.49
108a -7.0096 121a 0.2158 5
108a -7.0096 122a 0.3024 11.74
108a -7.0096 123a 0.3830 12.56
110a -6.7121 120a 0.0409 2.29
111a -6.6119 120a 0.0409 1.3
111a -6.6119 121a 0.2158 3.91

53 singlet∆E (eV): 6.00Osc. strength : 4.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.3862 113a -1.1512 1.28
103a -8.3862 115a -0.7530 5.19
103a -8.3862 116a -0.6748 8.41
103a -8.3862 117a -0.6357 6.17
103a -8.3862 118a -0.5425 1.27
105a -7.5159 115a -0.7530 4.64
105a -7.5159 116a -0.6748 20.25
105a -7.5159 117a -0.6357 17.2
106a -7.3671 115a -0.7530 1.12
106a -7.3671 117a -0.6357 1.37

54 singlet∆E (eV): 6.03Osc. strength : 3.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -8.3366 113a -1.1512 3.04
104a -8.3366 116a -0.6748 4.29
104a -8.3366 117a -0.6357 5.11
104a -8.3366 118a -0.5425 1.91
105a -7.5159 118a -0.5425 1.1
106a -7.3671 115a -0.7530 1.84
106a -7.3671 116a -0.6748 10.04
106a -7.3671 117a -0.6357 43.56
107a -7.2293 116a -0.6748 8.62
107a -7.2293 117a -0.6357 8.69

55 singlet∆E (eV): 6.07Osc. strength : 2.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5159 118a -0.5425 1.29
106a -7.3671 116a -0.6748 1.3
106a -7.3671 120a 0.0409 1.36
107a -7.2293 118a -0.5425 13.8
107a -7.2293 119a -0.1558 1.25
108a -7.0096 119a -0.1558 1.36
108a -7.0096 120a 0.0409 6.29
108a -7.0096 122a 0.3024 3.07
108a -7.0096 123a 0.3830 1.43
111a -6.6119 120a 0.0409 14.78

56 singlet∆E (eV): 6.08Osc. strength : 9.27E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -8.3366 113a -1.1512 1.32
105a -7.5159 116a -0.6748 1.58
105a -7.5159 118a -0.5425 1.4
106a -7.3671 117a -0.6357 3.33
107a -7.2293 116a -0.6748 1.57
107a -7.2293 118a -0.5425 58.97
111a -6.6119 121a 0.2158 3.05
111a -6.6119 122a 0.3024 3.21
111a -6.6119 123a 0.3830 1.06
112a -6.1721 124a 0.6178 7.82

57 singlet∆E (eV): 6.13Osc. strength : 1.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3671 118a -0.5425 1.28
108a -7.0096 119a -0.1558 55.29
108a -7.0096 121a 0.2158 10.73
108a -7.0096 122a 0.3024 2.49
110a -6.7121 119a -0.1558 6.14
110a -6.7121 120a 0.0409 2.72
110a -6.7121 122a 0.3024 1.22
111a -6.6119 121a 0.2158 1.53
111a -6.6119 122a 0.3024 2.29
112a -6.1721 124a 0.6178 2.46

58 singlet∆E (eV): 6.14Osc. strength : 9.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5159 117a -0.6357 4.11
106a -7.3671 118a -0.5425 71.28
106a -7.3671 119a -0.1558 2.15
107a -7.2293 120a 0.0409 1.58
108a -7.0096 119a -0.1558 2.16
111a -6.6119 118a -0.5425 2.71
112a -6.1721 125a 0.6724 1.23
112a -6.1721 126a 0.7434 1.21

59 singlet∆E (eV): 6.15Osc. strength : 2.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.3862 113a -1.1512 1.13
103a -8.3862 116a -0.6748 1.51
104a -8.3366 113a -1.1512 3.26
104a -8.3366 114a -0.9700 4.05
104a -8.3366 117a -0.6357 1.54
105a -7.5159 115a -0.7530 6.99
105a -7.5159 116a -0.6748 21.14
105a -7.5159 117a -0.6357 33.68
105a -7.5159 118a -0.5425 12.46
106a -7.3671 118a -0.5425 2.55

60 singlet∆E (eV): 6.17Osc. strength : 2.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -8.3366 113a -1.1512 29.8
104a -8.3366 114a -0.9700 21.83
104a -8.3366 116a -0.6748 1.16
104a -8.3366 117a -0.6357 4.84
104a -8.3366 118a -0.5425 3.05
105a -7.5159 117a -0.6357 4.85
106a -7.3671 118a -0.5425 3.09
106a -7.3671 119a -0.1558 2.58
107a -7.2293 120a 0.0409 1.2
111a -6.6119 121a 0.2158 3.82

61 singlet∆E (eV): 6.18Osc. strength : 2.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 113a -1.1512 1.12
102a -8.4748 114a -0.9700 1.1
103a -8.3862 113a -1.1512 1.65
104a -8.3366 113a -1.1512 8.99
104a -8.3366 114a -0.9700 7.01
104a -8.3366 117a -0.6357 1.57
105a -7.5159 116a -0.6748 3.23
105a -7.5159 118a -0.5425 1.25
106a -7.3671 118a -0.5425 5.32
106a -7.3671 119a -0.1558 7.25

62 singlet∆E (eV): 6.18Osc. strength : 2.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.3862 113a -1.1512 9.3
103a -8.3862 114a -0.9700 1.35
103a -8.3862 115a -0.7530 7.75
103a -8.3862 116a -0.6748 16.95
103a -8.3862 117a -0.6357 9.35
105a -7.5159 114a -0.9700 1.29
105a -7.5159 115a -0.7530 4.1
105a -7.5159 116a -0.6748 26.86
105a -7.5159 117a -0.6357 2.63
105a -7.5159 118a -0.5425 1.18

63 singlet∆E (eV): 6.20Osc. strength : 3.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3671 120a 0.0409 2.48
107a -7.2293 119a -0.1558 6.7
109a -6.7326 119a -0.1558 1.27
109a -6.7326 120a 0.0409 1.08
111a -6.6119 120a 0.0409 7.16
111a -6.6119 122a 0.3024 1.62
111a -6.6119 123a 0.3830 6.23
111a -6.6119 124a 0.6178 1.82
112a -6.1721 121a 0.2158 2.14
112a -6.1721 122a 0.3024 2.11

64 singlet∆E (eV): 6.23Osc. strength : 5.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.0096 119a -0.1558 5.15
108a -7.0096 121a 0.2158 2.02
109a -6.7326 119a -0.1558 2.76
109a -6.7326 120a 0.0409 25.96
110a -6.7121 119a -0.1558 26.46
110a -6.7121 120a 0.0409 12.66
110a -6.7121 122a 0.3024 1.29
110a -6.7121 125a 0.6724 3.31
110a -6.7121 127a 0.7791 1.55
111a -6.6119 121a 0.2158 2.07

65 singlet∆E (eV): 6.23Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.0096 119a -0.1558 1.92
109a -6.7326 119a -0.1558 34.36
109a -6.7326 120a 0.0409 14.23
109a -6.7326 124a 0.6178 1.59
109a -6.7326 125a 0.6724 2.57
109a -6.7326 127a 0.7791 1.61
110a -6.7121 119a -0.1558 1.67
110a -6.7121 120a 0.0409 27.09
111a -6.6119 122a 0.3024 1.25
112a -6.1721 124a 0.6178 2.25

66 singlet∆E (eV): 6.25Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.3862 113a -1.1512 3.97
103a -8.3862 114a -0.9700 1.75
110a -6.7121 120a 0.0409 1.73
111a -6.6119 122a 0.3024 6.96
111a -6.6119 123a 0.3830 5.6
111a -6.6119 126a 0.7434 1.55
111a -6.6119 128a 0.8970 5.08
111a -6.6119 131a 1.1279 1.01
112a -6.1721 124a 0.6178 5.17
112a -6.1721 127a 0.7791 22.15

67 singlet∆E (eV): 6.27Osc. strength : 2.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.3862 113a -1.1512 1.19
106a -7.3671 119a -0.1558 1.37
106a -7.3671 120a 0.0409 1.9
107a -7.2293 119a -0.1558 6.85
108a -7.0096 119a -0.1558 1.49
108a -7.0096 121a 0.2158 1.01
110a -6.7121 120a 0.0409 1.34
111a -6.6119 121a 0.2158 6.67
111a -6.6119 122a 0.3024 7.77
111a -6.6119 123a 0.3830 2.23

68 singlet∆E (eV): 6.29Osc. strength : 1.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.4748 113a -1.1512 2.4
102a -8.4748 114a -0.9700 1.28
103a -8.3862 113a -1.1512 42.46
103a -8.3862 114a -0.9700 19.4
103a -8.3862 115a -0.7530 3.09
103a -8.3862 116a -0.6748 2.97
103a -8.3862 117a -0.6357 5.34
111a -6.6119 123a 0.3830 1.44
112a -6.1721 127a 0.7791 2.31
112a -6.1721 128a 0.8970 2.81

69 singlet∆E (eV): 6.32Osc. strength : 4.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.3862 113a -1.1512 1.42
106a -7.3671 119a -0.1558 2.57
107a -7.2293 120a 0.0409 1.03
108a -7.0096 122a 0.3024 1
109a -6.7326 124a 0.6178 1.07
109a -6.7326 125a 0.6724 1.24
110a -6.7121 120a 0.0409 10.12
110a -6.7121 121a 0.2158 8.04
110a -6.7121 122a 0.3024 15.79
110a -6.7121 123a 0.3830 3.15

70 singlet∆E (eV): 6.32Osc. strength : 9.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3671 119a -0.1558 4.45
106a -7.3671 120a 0.0409 1.67
107a -7.2293 119a -0.1558 7.05
107a -7.2293 120a 0.0409 1.51
108a -7.0096 119a -0.1558 1.94
108a -7.0096 121a 0.2158 1.43
109a -6.7326 120a 0.0409 1.42
110a -6.7121 122a 0.3024 4.06
110a -6.7121 128a 0.8970 1.49
111a -6.6119 121a 0.2158 8.55

71 singlet∆E (eV): 6.33Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.2293 119a -0.1558 2.06
109a -6.7326 120a 0.0409 4.11
109a -6.7326 121a 0.2158 2.72
109a -6.7326 122a 0.3024 3.76
109a -6.7326 128a 0.8970 2.12
110a -6.7121 120a 0.0409 2.56
110a -6.7121 122a 0.3024 6.94
110a -6.7121 125a 0.6724 3.35
110a -6.7121 128a 0.8970 3.56
110a -6.7121 129a 0.9972 1.08

72 singlet∆E (eV): 6.35Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3671 119a -0.1558 13.78
106a -7.3671 120a 0.0409 1.03
107a -7.2293 119a -0.1558 8.05
107a -7.2293 120a 0.0409 9.78
109a -6.7326 120a 0.0409 3.05
109a -6.7326 121a 0.2158 8.25
109a -6.7326 122a 0.3024 3.85
109a -6.7326 123a 0.3830 1.67
109a -6.7326 124a 0.6178 3.19
109a -6.7326 125a 0.6724 4.24

73 singlet∆E (eV): 6.35Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3671 119a -0.1558 3.07
107a -7.2293 119a -0.1558 4.84
107a -7.2293 120a 0.0409 2.04
108a -7.0096 119a -0.1558 1.38
109a -6.7326 120a 0.0409 5.33
109a -6.7326 121a 0.2158 6.38
109a -6.7326 122a 0.3024 3.93
109a -6.7326 123a 0.3830 1.22
109a -6.7326 124a 0.6178 2.62
109a -6.7326 125a 0.6724 2.91

74 singlet∆E (eV): 6.36Osc. strength : 2.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3671 119a -0.1558 6.49
107a -7.2293 120a 0.0409 1.85
109a -6.7326 120a 0.0409 2.01
109a -6.7326 121a 0.2158 3.54
109a -6.7326 124a 0.6178 1.06
109a -6.7326 125a 0.6724 1.4
109a -6.7326 129a 0.9972 2.81
110a -6.7121 122a 0.3024 2.18
110a -6.7121 128a 0.8970 3.8
111a -6.6119 120a 0.0409 3.24

75 singlet∆E (eV): 6.38Osc. strength : 5.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3671 119a -0.1558 1.41
106a -7.3671 120a 0.0409 1.33
107a -7.2293 119a -0.1558 21.11
107a -7.2293 120a 0.0409 1.09
109a -6.7326 120a 0.0409 2.13
110a -6.7121 121a 0.2158 1.67
111a -6.6119 122a 0.3024 19.65
111a -6.6119 123a 0.3830 22.94
111a -6.6119 127a 0.7791 2.04
112a -6.1721 126a 0.7434 4.32

76 singlet∆E (eV): 6.40Osc. strength : 6.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5159 115a -0.7530 2.19
105a -7.5159 120a 0.0409 8.89
105a -7.5159 121a 0.2158 2.1
105a -7.5159 122a 0.3024 3.33
105a -7.5159 123a 0.3830 4.11
106a -7.3671 119a -0.1558 6.48
106a -7.3671 120a 0.0409 1.34
107a -7.2293 119a -0.1558 5.76
107a -7.2293 122a 0.3024 2.61
108a -7.0096 118a -0.5425 1.43

77 singlet∆E (eV): 6.41Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.0096 119a -0.1558 1
108a -7.0096 121a 0.2158 1.17
109a -6.7326 121a 0.2158 2.64
110a -6.7121 121a 0.2158 31.04
110a -6.7121 123a 0.3830 4.47
110a -6.7121 124a 0.6178 3.82
110a -6.7121 125a 0.6724 3.36
110a -6.7121 127a 0.7791 1.28
110a -6.7121 128a 0.8970 7.48
110a -6.7121 129a 0.9972 1.6

78 singlet∆E (eV): 6.41Osc. strength : 9.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.4748 113a -1.1512 4.87
105a -7.5159 115a -0.7530 2.36
105a -7.5159 118a -0.5425 3.42
105a -7.5159 120a 0.0409 10.92
105a -7.5159 121a 0.2158 2.31
105a -7.5159 122a 0.3024 5.19
105a -7.5159 123a 0.3830 5.91
107a -7.2293 119a -0.1558 2.18
107a -7.2293 120a 0.0409 4.12
107a -7.2293 122a 0.3024 1.11

79 singlet∆E (eV): 6.44Osc. strength : 3.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 114a -0.9700 2.22
102a -8.4748 113a -1.1512 13.29
103a -8.3862 113a -1.1512 1.42
105a -7.5159 118a -0.5425 12.44
108a -7.0096 115a -0.7530 2.16
108a -7.0096 120a 0.0409 1.59
108a -7.0096 121a 0.2158 1.5
108a -7.0096 122a 0.3024 1.34
110a -6.7121 122a 0.3024 7.74
110a -6.7121 127a 0.7791 1.46

80 singlet∆E (eV): 6.45Osc. strength : 5.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 114a -0.9700 1.67
102a -8.4748 113a -1.1512 11.81
109a -6.7326 119a -0.1558 1.04
109a -6.7326 121a 0.2158 8.5
109a -6.7326 122a 0.3024 4.93
109a -6.7326 123a 0.3830 6.55
109a -6.7326 126a 0.7434 3.11
109a -6.7326 127a 0.7791 6.23
109a -6.7326 128a 0.8970 10.44
109a -6.7326 129a 0.9972 14.98

81 singlet∆E (eV): 6.46Osc. strength : 6.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 113a -1.1512 2.14
101a -8.5688 114a -0.9700 1.55
102a -8.4748 113a -1.1512 10.97
103a -8.3862 115a -0.7530 1.99
105a -7.5159 115a -0.7530 1.66
105a -7.5159 117a -0.6357 2.12
105a -7.5159 118a -0.5425 5.93
108a -7.0096 115a -0.7530 1.23
109a -6.7326 119a -0.1558 1.08
109a -6.7326 121a 0.2158 5.95

82 singlet∆E (eV): 6.47Osc. strength : 3.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 114a -0.9700 2.2
102a -8.4748 113a -1.1512 16.42
105a -7.5159 120a 0.0409 1.1
108a -7.0096 119a -0.1558 4.94
108a -7.0096 121a 0.2158 4.56
109a -6.7326 122a 0.3024 4.72
109a -6.7326 123a 0.3830 1.85
109a -6.7326 128a 0.8970 1.06
110a -6.7121 119a -0.1558 1.8
110a -6.7121 121a 0.2158 5.45

83 singlet∆E (eV): 6.48Osc. strength : 1.15E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.4748 113a -1.1512 1.37
103a -8.3862 115a -0.7530 1.28
105a -7.5159 115a -0.7530 5.66
105a -7.5159 117a -0.6357 4.95
105a -7.5159 118a -0.5425 4.98
108a -7.0096 118a -0.5425 1.86
108a -7.0096 121a 0.2158 6.01
108a -7.0096 122a 0.3024 2.06
109a -6.7326 120a 0.0409 1.8
109a -6.7326 121a 0.2158 13

84 singlet∆E (eV): 6.49Osc. strength : 1.21E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5159 115a -0.7530 5.37
105a -7.5159 117a -0.6357 2.41
105a -7.5159 120a 0.0409 2.54
105a -7.5159 123a 0.3830 1.02
108a -7.0096 118a -0.5425 2.19
108a -7.0096 119a -0.1558 1.51
108a -7.0096 121a 0.2158 10.76
108a -7.0096 122a 0.3024 1.53
109a -6.7326 120a 0.0409 1.12
109a -6.7326 121a 0.2158 11.06

85 singlet∆E (eV): 6.50Osc. strength : 2.72E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.3862 115a -0.7530 1.09
103a -8.3862 118a -0.5425 1.02
105a -7.5159 115a -0.7530 10.68
105a -7.5159 117a -0.6357 6.56
105a -7.5159 120a 0.0409 1.24
108a -7.0096 116a -0.6748 1.09
108a -7.0096 118a -0.5425 3.4
108a -7.0096 119a -0.1558 7.24
108a -7.0096 120a 0.0409 1.41
108a -7.0096 121a 0.2158 25.47

86 singlet∆E (eV): 6.51Osc. strength : 2.77E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.4748 113a -1.1512 2.62
103a -8.3862 115a -0.7530 1.49
103a -8.3862 117a -0.6357 1.42
105a -7.5159 115a -0.7530 3.66
105a -7.5159 116a -0.6748 3.23
105a -7.5159 118a -0.5425 9.76
105a -7.5159 119a -0.1558 2.04
105a -7.5159 120a 0.0409 1.29
105a -7.5159 122a 0.3024 1.03
108a -7.0096 115a -0.7530 3.53

87 singlet∆E (eV): 6.56Osc. strength : 1.03E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.3862 115a -0.7530 2.61
105a -7.5159 118a -0.5425 5.95
105a -7.5159 119a -0.1558 1.33
105a -7.5159 120a 0.0409 2.7
105a -7.5159 121a 0.2158 1.73
105a -7.5159 123a 0.3830 1.12
107a -7.2293 120a 0.0409 1.07
107a -7.2293 121a 0.2158 1.63
108a -7.0096 115a -0.7530 1.9
108a -7.0096 120a 0.0409 14.9

88 singlet∆E (eV): 6.57Osc. strength : 5.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5159 119a -0.1558 2.85
105a -7.5159 120a 0.0409 1.09
105a -7.5159 122a 0.3024 1.28
106a -7.3671 119a -0.1558 3.91
107a -7.2293 121a 0.2158 2.69
107a -7.2293 123a 0.3830 3.31
110a -6.7121 121a 0.2158 1.99
110a -6.7121 123a 0.3830 1.73
111a -6.6119 123a 0.3830 1.31
111a -6.6119 124a 0.6178 21.14

89 singlet∆E (eV): 6.59Osc. strength : 2.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5159 118a -0.5425 1.06
105a -7.5159 119a -0.1558 2.59
105a -7.5159 121a 0.2158 1.28
108a -7.0096 119a -0.1558 1.01
108a -7.0096 120a 0.0409 5.81
108a -7.0096 121a 0.2158 10.34
108a -7.0096 122a 0.3024 1.51
108a -7.0096 123a 0.3830 5.49
108a -7.0096 124a 0.6178 1.04
109a -6.7326 121a 0.2158 3.12

90 singlet∆E (eV): 6.61Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 113a -1.1512 1.06
104a -8.3366 113a -1.1512 25.74
104a -8.3366 114a -0.9700 51.4
104a -8.3366 115a -0.7530 4.59
104a -8.3366 117a -0.6357 4.44
111a -6.6119 124a 0.6178 1.14
112a -6.1721 131a 1.1279 1.89

91 singlet∆E (eV): 6.61Osc. strength : 5.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.3862 114a -0.9700 1.29
105a -7.5159 119a -0.1558 39.91
105a -7.5159 121a 0.2158 9.2
105a -7.5159 122a 0.3024 2.35
106a -7.3671 120a 0.0409 2.2
107a -7.2293 119a -0.1558 3.34
107a -7.2293 120a 0.0409 1.07
107a -7.2293 121a 0.2158 5.58
107a -7.2293 122a 0.3024 1.05
108a -7.0096 120a 0.0409 8.11

92 singlet∆E (eV): 6.62Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 113a -1.1512 1.39
102a -8.4748 113a -1.1512 1.28
104a -8.3366 113a -1.1512 2.05
104a -8.3366 114a -0.9700 3.7
105a -7.5159 119a -0.1558 3.19
108a -7.0096 123a 0.3830 3.87
109a -6.7326 122a 0.3024 2.5
109a -6.7326 123a 0.3830 2.44
111a -6.6119 122a 0.3024 2.87
111a -6.6119 123a 0.3830 1.13

93 singlet∆E (eV): 6.64Osc. strength : 1.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -6.7326 120a 0.0409 2.24
109a -6.7326 121a 0.2158 5.64
109a -6.7326 122a 0.3024 46.19
109a -6.7326 123a 0.3830 23.61
109a -6.7326 129a 0.9972 1.12
109a -6.7326 130a 1.0789 1.11
110a -6.7121 121a 0.2158 1.18
110a -6.7121 122a 0.3024 4.3
110a -6.7121 123a 0.3830 1.86
112a -6.1721 131a 1.1279 2.24

94 singlet∆E (eV): 6.65Osc. strength : 8.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 113a -1.1512 1.97
103a -8.3862 113a -1.1512 12.46
103a -8.3862 114a -0.9700 50.07
103a -8.3862 115a -0.7530 4.92
103a -8.3862 116a -0.6748 3.02
103a -8.3862 117a -0.6357 1.41
105a -7.5159 115a -0.7530 1.36
105a -7.5159 117a -0.6357 1.97
105a -7.5159 118a -0.5425 1.42
105a -7.5159 119a -0.1558 1.6

95 singlet∆E (eV): 6.69Osc. strength : 5.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 113a -1.1512 2.59
102a -8.4748 114a -0.9700 1.04
103a -8.3862 114a -0.9700 1.13
106a -7.3671 119a -0.1558 13.2
107a -7.2293 120a 0.0409 4.48
108a -7.0096 122a 0.3024 11.59
108a -7.0096 123a 0.3830 6.9
109a -6.7326 123a 0.3830 1.1
110a -6.7121 123a 0.3830 1.14
110a -6.7121 124a 0.6178 1.42

96 singlet∆E (eV): 6.71Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5159 119a -0.1558 2.59
106a -7.3671 119a -0.1558 6.37
107a -7.2293 120a 0.0409 2.84
108a -7.0096 121a 0.2158 2.46
108a -7.0096 122a 0.3024 21.16
108a -7.0096 123a 0.3830 21.48
108a -7.0096 125a 0.6724 1.1
108a -7.0096 127a 0.7791 1.21
110a -6.7121 124a 0.6178 1.3
111a -6.6119 124a 0.6178 4.63

97 singlet∆E (eV): 6.72Osc. strength : 1.66E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 113a -1.1512 7.33
102a -8.4748 114a -0.9700 4.11
103a -8.3862 113a -1.1512 2.01
103a -8.3862 114a -0.9700 2.71
105a -7.5159 119a -0.1558 2
105a -7.5159 120a 0.0409 1.47
106a -7.3671 119a -0.1558 8.8
106a -7.3671 120a 0.0409 4.13
107a -7.2293 119a -0.1558 1.86
107a -7.2293 120a 0.0409 19.39

98 singlet∆E (eV): 6.74Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5159 120a 0.0409 1.33
106a -7.3671 119a -0.1558 1.34
106a -7.3671 120a 0.0409 1.42
107a -7.2293 119a -0.1558 1.36
107a -7.2293 120a 0.0409 9.63
107a -7.2293 122a 0.3024 1.2
109a -6.7326 122a 0.3024 1.04
109a -6.7326 124a 0.6178 1.02
111a -6.6119 124a 0.6178 12.11
111a -6.6119 125a 0.6724 6.17

99 singlet∆E (eV): 6.75Osc. strength : 3.26E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 113a -1.1512 15.97
102a -8.4748 114a -0.9700 4.89
103a -8.3862 115a -0.7530 6.42
103a -8.3862 117a -0.6357 2.28
104a -8.3366 115a -0.7530 2.68
106a -7.3671 116a -0.6748 1.46
106a -7.3671 119a -0.1558 1.17
106a -7.3671 120a 0.0409 7.69
107a -7.2293 120a 0.0409 9.31
110a -6.7121 123a 0.3830 1.57

100 singlet∆E (eV): 6.77Osc. strength : 8.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 113a -1.1512 22.34
102a -8.4748 114a -0.9700 3.93
102a -8.4748 116a -0.6748 3
103a -8.3862 118a -0.5425 1.04
104a -8.3366 115a -0.7530 2.03
105a -7.5159 119a -0.1558 1.35
106a -7.3671 120a 0.0409 25.54
107a -7.2293 119a -0.1558 3.18
109a -6.7326 124a 0.6178 3.58
109a -6.7326 127a 0.7791 1.37

101 singlet∆E (eV): 6.78Osc. strength : 6.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 113a -1.1512 4.2
101a -8.5688 114a -0.9700 2.02
102a -8.4748 113a -1.1512 4.7
102a -8.4748 114a -0.9700 4.38
102a -8.4748 116a -0.6748 1.16
103a -8.3862 114a -0.9700 6.25
103a -8.3862 115a -0.7530 35.27
103a -8.3862 116a -0.6748 2.38
103a -8.3862 117a -0.6357 12.99
105a -7.5159 118a -0.5425 3.18

102 singlet∆E (eV): 6.79Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 113a -1.1512 1.17
102a -8.4748 114a -0.9700 1.47
106a -7.3671 119a -0.1558 1.75
107a -7.2293 120a 0.0409 7
109a -6.7326 121a 0.2158 1.81
109a -6.7326 122a 0.3024 1.35
109a -6.7326 123a 0.3830 3.67
109a -6.7326 125a 0.6724 1.02
109a -6.7326 132a 1.2577 1.15
110a -6.7121 121a 0.2158 1.55

103 singlet∆E (eV): 6.79Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5159 119a -0.1558 1.17
106a -7.3671 120a 0.0409 8.45
107a -7.2293 119a -0.1558 1.89
108a -7.0096 121a 0.2158 1.04
108a -7.0096 122a 0.3024 1.24
108a -7.0096 123a 0.3830 8.33
109a -6.7326 123a 0.3830 1.22
110a -6.7121 123a 0.3830 2.84
110a -6.7121 124a 0.6178 6.96
110a -6.7121 126a 0.7434 1.01

104 singlet∆E (eV): 6.81Osc. strength : 6.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 113a -1.1512 6.73
102a -8.4748 114a -0.9700 42.43
102a -8.4748 116a -0.6748 1.72
103a -8.3862 115a -0.7530 6.34
103a -8.3862 116a -0.6748 1.03
103a -8.3862 117a -0.6357 3.23
109a -6.7326 122a 0.3024 2.05
109a -6.7326 124a 0.6178 8.22
109a -6.7326 125a 0.6724 4.39
109a -6.7326 127a 0.7791 1.14

105 singlet∆E (eV): 6.81Osc. strength : 8.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.4748 114a -0.9700 9.39
103a -8.3862 115a -0.7530 2.01
104a -8.3366 115a -0.7530 1.34
105a -7.5159 119a -0.1558 1.71
106a -7.3671 120a 0.0409 14.61
107a -7.2293 119a -0.1558 1.86
109a -6.7326 122a 0.3024 3.09
109a -6.7326 124a 0.6178 13.43
109a -6.7326 125a 0.6724 9.13
109a -6.7326 126a 0.7434 1.2

106 singlet∆E (eV): 6.84Osc. strength : 2.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.0096 123a 0.3830 1.2
109a -6.7326 125a 0.6724 1.56
110a -6.7121 124a 0.6178 8.63
110a -6.7121 125a 0.6724 1.07
110a -6.7121 126a 0.7434 1.2
110a -6.7121 129a 0.9972 2.1
111a -6.6119 125a 0.6724 1.26
111a -6.6119 126a 0.7434 1.09
111a -6.6119 127a 0.7791 20.16
111a -6.6119 130a 1.0789 14.23

107 singlet∆E (eV): 6.84Osc. strength : 6.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5159 119a -0.1558 1.56
106a -7.3671 120a 0.0409 1.23
106a -7.3671 121a 0.2158 1.87
106a -7.3671 123a 0.3830 1.53
107a -7.2293 121a 0.2158 8.96
107a -7.2293 128a 0.8970 1.12
111a -6.6119 124a 0.6178 1.68
111a -6.6119 126a 0.7434 21.51
111a -6.6119 129a 0.9972 5.34
111a -6.6119 132a 1.2577 1.8

108 singlet∆E (eV): 6.86Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 113a -1.1512 1.25
103a -8.3862 116a -0.6748 1.94
103a -8.3862 117a -0.6357 1.08
104a -8.3366 114a -0.9700 1.69
104a -8.3366 115a -0.7530 45.55
104a -8.3366 116a -0.6748 9.19
104a -8.3366 118a -0.5425 2.37
106a -7.3671 122a 0.3024 1.55
111a -6.6119 126a 0.7434 2.44
111a -6.6119 127a 0.7791 1.39

109 singlet∆E (eV): 6.86Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 114a -0.9700 14.63
102a -8.4748 113a -1.1512 3.02
102a -8.4748 114a -0.9700 1.78
103a -8.3862 116a -0.6748 1.03
103a -8.3862 117a -0.6357 1.05
103a -8.3862 118a -0.5425 1.74
104a -8.3366 115a -0.7530 6.96
104a -8.3366 116a -0.6748 1.04
106a -7.3671 122a 0.3024 2.93
107a -7.2293 121a 0.2158 1.8

110 singlet∆E (eV): 6.86Osc. strength : 2.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 113a -1.1512 2.04
101a -8.5688 114a -0.9700 19.51
102a -8.4748 113a -1.1512 1.97
103a -8.3862 116a -0.6748 1.42
104a -8.3366 115a -0.7530 5.41
104a -8.3366 116a -0.6748 4.93
104a -8.3366 117a -0.6357 1.15
106a -7.3671 121a 0.2158 1.25
107a -7.2293 121a 0.2158 1.06
107a -7.2293 122a 0.3024 1.05

111 singlet∆E (eV): 6.87Osc. strength : 9.27E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.3862 118a -0.5425 1.09
104a -8.3366 116a -0.6748 1.1
105a -7.5159 119a -0.1558 3.47
106a -7.3671 122a 0.3024 3.06
107a -7.2293 121a 0.2158 10.7
107a -7.2293 122a 0.3024 2.53
107a -7.2293 123a 0.3830 2.39
107a -7.2293 125a 0.6724 1.22
108a -7.0096 125a 0.6724 1
108a -7.0096 126a 0.7434 1.65

112 singlet∆E (eV): 6.88Osc. strength : 4.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 114a -0.9700 25.09
102a -8.4748 113a -1.1512 3.71
102a -8.4748 115a -0.7530 1.27
104a -8.3366 115a -0.7530 1.86
105a -7.5159 119a -0.1558 1.69
107a -7.2293 121a 0.2158 5.43
107a -7.2293 122a 0.3024 2.78
108a -7.0096 123a 0.3830 1.49
108a -7.0096 125a 0.6724 1.67
108a -7.0096 126a 0.7434 2.51

113 singlet∆E (eV): 6.88Osc. strength : 1.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 114a -0.9700 3.34
103a -8.3862 118a -0.5425 1.15
109a -6.7326 123a 0.3830 1.33
109a -6.7326 124a 0.6178 1.32
109a -6.7326 125a 0.6724 11.01
109a -6.7326 126a 0.7434 2.71
109a -6.7326 127a 0.7791 8.26
109a -6.7326 128a 0.8970 1.12
109a -6.7326 129a 0.9972 3.61
109a -6.7326 131a 1.1279 2.23

114 singlet∆E (eV): 6.89Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.4748 116a -0.6748 1.14
103a -8.3862 118a -0.5425 2.44
105a -7.5159 119a -0.1558 2.38
105a -7.5159 121a 0.2158 1.66
106a -7.3671 121a 0.2158 8.59
106a -7.3671 122a 0.3024 5.18
106a -7.3671 123a 0.3830 6.54
107a -7.2293 121a 0.2158 4.29
107a -7.2293 122a 0.3024 1.42
107a -7.2293 124a 0.6178 3.14

115 singlet∆E (eV): 6.89Osc. strength : 3.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.4748 115a -0.7530 2.41
102a -8.4748 116a -0.6748 1.87
103a -8.3862 116a -0.6748 2.59
103a -8.3862 117a -0.6357 2.4
103a -8.3862 118a -0.5425 4.46
105a -7.5159 120a 0.0409 1.27
106a -7.3671 122a 0.3024 3.31
106a -7.3671 125a 0.6724 1.92
107a -7.2293 121a 0.2158 5.89
107a -7.2293 122a 0.3024 17.47

116 singlet∆E (eV): 6.90Osc. strength : 1.81E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 113a -1.1512 2.81
101a -8.5688 114a -0.9700 3.04
102a -8.4748 116a -0.6748 5.84
103a -8.3862 113a -1.1512 1.28
103a -8.3862 116a -0.6748 10.06
103a -8.3862 117a -0.6357 5.87
103a -8.3862 118a -0.5425 13.5
104a -8.3366 115a -0.7530 4.82
104a -8.3366 117a -0.6357 3.41
105a -7.5159 121a 0.2158 1.12

117 singlet∆E (eV): 6.91Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 114a -0.9700 2.48
102a -8.4748 115a -0.7530 1.04
103a -8.3862 117a -0.6357 1.34
104a -8.3366 113a -1.1512 1.14
104a -8.3366 115a -0.7530 6.74
104a -8.3366 116a -0.6748 31.25
104a -8.3366 117a -0.6357 22.42
106a -7.3671 121a 0.2158 1.18
107a -7.2293 122a 0.3024 1.91
107a -7.2293 123a 0.3830 1.75

118 singlet∆E (eV): 6.92Osc. strength : 9.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 114a -0.9700 3.9
103a -8.3862 116a -0.6748 1.76
103a -8.3862 117a -0.6357 2.13
104a -8.3366 115a -0.7530 1.15
104a -8.3366 116a -0.6748 7.04
104a -8.3366 117a -0.6357 4.44
106a -7.3671 122a 0.3024 1.2
107a -7.2293 123a 0.3830 2.22
109a -6.7326 127a 0.7791 2.26
110a -6.7121 122a 0.3024 1.04

119 singlet∆E (eV): 6.92Osc. strength : 2.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.3862 116a -0.6748 1.04
104a -8.3366 115a -0.7530 2.01
104a -8.3366 117a -0.6357 1.39
105a -7.5159 119a -0.1558 6.43
105a -7.5159 120a 0.0409 2.88
105a -7.5159 121a 0.2158 6.82
106a -7.3671 122a 0.3024 3.04
107a -7.2293 121a 0.2158 11.05
107a -7.2293 122a 0.3024 8.89
108a -7.0096 124a 0.6178 7.72

120 singlet∆E (eV): 6.93Osc. strength : 3.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5159 119a -0.1558 3.69
106a -7.3671 121a 0.2158 4.51
106a -7.3671 122a 0.3024 3.55
107a -7.2293 121a 0.2158 5.46
107a -7.2293 122a 0.3024 4.2
108a -7.0096 124a 0.6178 4.26
109a -6.7326 125a 0.6724 3.17
110a -6.7121 122a 0.3024 1.9
110a -6.7121 124a 0.6178 1.84
110a -6.7121 125a 0.6724 5.64

121 singlet∆E (eV): 6.95Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.3862 116a -0.6748 1.43
105a -7.5159 120a 0.0409 2.78
106a -7.3671 121a 0.2158 11.89
106a -7.3671 122a 0.3024 2.91
106a -7.3671 126a 0.7434 1.95
107a -7.2293 121a 0.2158 1.12
107a -7.2293 122a 0.3024 1.34
107a -7.2293 123a 0.3830 11.37
107a -7.2293 124a 0.6178 1.78
108a -7.0096 124a 0.6178 8.33

122 singlet∆E (eV): 6.96Osc. strength : 8.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 115a -0.7530 1.02
102a -8.4748 116a -0.6748 1.11
103a -8.3862 116a -0.6748 1.55
104a -8.3366 117a -0.6357 1.31
105a -7.5159 119a -0.1558 1.27
105a -7.5159 121a 0.2158 2.17
109a -6.7326 123a 0.3830 5.5
109a -6.7326 124a 0.6178 11.46
109a -6.7326 125a 0.6724 1.13
109a -6.7326 126a 0.7434 2.73

123 singlet∆E (eV): 6.97Osc. strength : 6.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 115a -0.7530 3.66
101a -8.5688 117a -0.6357 2.6
102a -8.4748 115a -0.7530 5.3
102a -8.4748 116a -0.6748 4.8
102a -8.4748 117a -0.6357 1.26
103a -8.3862 114a -0.9700 1.21
103a -8.3862 116a -0.6748 15.6
103a -8.3862 117a -0.6357 10.55
103a -8.3862 118a -0.5425 12.53
104a -8.3366 116a -0.6748 1.56

124 singlet∆E (eV): 6.97Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.4748 115a -0.7530 1.6
103a -8.3862 118a -0.5425 2.05
106a -7.3671 121a 0.2158 4.48
107a -7.2293 121a 0.2158 1.35
107a -7.2293 122a 0.3024 2.02
107a -7.2293 123a 0.3830 1.3
107a -7.2293 124a 0.6178 1.09
108a -7.0096 120a 0.0409 1.99
108a -7.0096 123a 0.3830 4.22
108a -7.0096 124a 0.6178 23.71

125 singlet∆E (eV): 6.98Osc. strength : 8.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.3862 116a -0.6748 1.26
103a -8.3862 117a -0.6357 1.38
103a -8.3862 118a -0.5425 1.89
104a -8.3366 118a -0.5425 1.42
109a -6.7326 121a 0.2158 1.92
109a -6.7326 124a 0.6178 12.67
109a -6.7326 125a 0.6724 19.68
109a -6.7326 126a 0.7434 25.18
109a -6.7326 129a 0.9972 2.28
109a -6.7326 130a 1.0789 1.9

126 singlet∆E (eV): 6.99Osc. strength : 3.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.4748 115a -0.7530 5.17
103a -8.3862 115a -0.7530 1.07
103a -8.3862 117a -0.6357 3.69
103a -8.3862 118a -0.5425 11.97
105a -7.5159 120a 0.0409 5.64
105a -7.5159 121a 0.2158 7.22
106a -7.3671 122a 0.3024 4.48
107a -7.2293 122a 0.3024 2.32
107a -7.2293 123a 0.3830 1.57
107a -7.2293 126a 0.7434 1.33

127 singlet∆E (eV): 6.99Osc. strength : 3.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 115a -0.7530 1.11
101a -8.5688 117a -0.6357 1.22
102a -8.4748 115a -0.7530 42.39
102a -8.4748 116a -0.6748 5.17
102a -8.4748 117a -0.6357 5.22
103a -8.3862 115a -0.7530 1.25
103a -8.3862 116a -0.6748 1.07
103a -8.3862 117a -0.6357 1.05
104a -8.3366 117a -0.6357 5.6
104a -8.3366 118a -0.5425 7.75

128 singlet∆E (eV): 7.01Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.4748 115a -0.7530 6.52
103a -8.3862 118a -0.5425 1.76
105a -7.5159 121a 0.2158 8.51
106a -7.3671 121a 0.2158 9.09
106a -7.3671 123a 0.3830 2.56
106a -7.3671 126a 0.7434 1.3
107a -7.2293 122a 0.3024 1.33
107a -7.2293 123a 0.3830 6.86
107a -7.2293 126a 0.7434 1.2
108a -7.0096 124a 0.6178 2.55

129 singlet∆E (eV): 7.02Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.4748 115a -0.7530 1.96
102a -8.4748 116a -0.6748 1.15
104a -8.3366 118a -0.5425 3.19
107a -7.2293 121a 0.2158 1.41
108a -7.0096 124a 0.6178 3.47
108a -7.0096 125a 0.6724 1.52
108a -7.0096 127a 0.7791 4.21
108a -7.0096 129a 0.9972 1.91
108a -7.0096 131a 1.1279 2.21
109a -6.7326 126a 0.7434 7.8

130 singlet∆E (eV): 7.02Osc. strength : 2.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.0738 115a -0.7530 1.22
102a -8.4748 115a -0.7530 9.31
102a -8.4748 116a -0.6748 1.84
102a -8.4748 117a -0.6357 2.73
102a -8.4748 118a -0.5425 1.72
103a -8.3862 117a -0.6357 1.92
103a -8.3862 118a -0.5425 5.38
104a -8.3366 116a -0.6748 5.93
104a -8.3366 117a -0.6357 2.76
104a -8.3366 118a -0.5425 29.25

131 singlet∆E (eV): 7.03Osc. strength : 8.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 114a -0.9700 1.01
101a -8.5688 115a -0.7530 4.37
101a -8.5688 116a -0.6748 2.07
101a -8.5688 117a -0.6357 2.42
102a -8.4748 115a -0.7530 4.26
102a -8.4748 116a -0.6748 6.53
102a -8.4748 117a -0.6357 3.34
102a -8.4748 118a -0.5425 1.9
103a -8.3862 117a -0.6357 2.76
103a -8.3862 118a -0.5425 12.58

132 singlet∆E (eV): 7.04Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 115a -0.7530 1.34
102a -8.4748 116a -0.6748 8.61
102a -8.4748 118a -0.5425 1.67
103a -8.3862 118a -0.5425 3
104a -8.3366 118a -0.5425 4.09
105a -7.5159 119a -0.1558 2.13
105a -7.5159 120a 0.0409 4.52
105a -7.5159 121a 0.2158 13
105a -7.5159 122a 0.3024 5.45
106a -7.3671 120a 0.0409 1.36

133 singlet∆E (eV): 7.05Osc. strength : 3.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.0738 115a -0.7530 2.02
101a -8.5688 116a -0.6748 1.03
102a -8.4748 117a -0.6357 2.53
103a -8.3862 118a -0.5425 1.15
104a -8.3366 118a -0.5425 1.75
105a -7.5159 120a 0.0409 5.11
105a -7.5159 121a 0.2158 1.98
105a -7.5159 122a 0.3024 1.16
105a -7.5159 123a 0.3830 2.92
105a -7.5159 124a 0.6178 1.03

134 singlet∆E (eV): 7.06Osc. strength : 2.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.0738 115a -0.7530 6.06
101a -8.5688 115a -0.7530 8.38
101a -8.5688 117a -0.6357 2
102a -8.4748 117a -0.6357 23.93
102a -8.4748 118a -0.5425 1.59
104a -8.3366 116a -0.6748 1.19
104a -8.3366 118a -0.5425 9.46
109a -6.7326 124a 0.6178 2.48
109a -6.7326 130a 1.0789 10.42
111a -6.6119 130a 1.0789 1.26

135 singlet∆E (eV): 7.06Osc. strength : 3.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.0738 115a -0.7530 1.71
102a -8.4748 116a -0.6748 4.49
102a -8.4748 117a -0.6357 10.19
105a -7.5159 120a 0.0409 1.12
105a -7.5159 121a 0.2158 1.03
105a -7.5159 123a 0.3830 1.46
106a -7.3671 122a 0.3024 1.72
108a -7.0096 126a 0.7434 4.22
108a -7.0096 127a 0.7791 1.12
108a -7.0096 129a 0.9972 1.32

136 singlet∆E (eV): 7.07Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.2587 115a -0.7530 1.48
100a -9.0738 115a -0.7530 3.27
101a -8.5688 115a -0.7530 19.47
101a -8.5688 116a -0.6748 3.37
101a -8.5688 117a -0.6357 1.2
102a -8.4748 114a -0.9700 1.38
102a -8.4748 116a -0.6748 13.89
102a -8.4748 117a -0.6357 1.22
102a -8.4748 118a -0.5425 1.37
106a -7.3671 122a 0.3024 1.51

137 singlet∆E (eV): 7.08Osc. strength : 3.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 115a -0.7530 19.04
101a -8.5688 116a -0.6748 2.52
101a -8.5688 117a -0.6357 2.27
102a -8.4748 116a -0.6748 8.37
102a -8.4748 117a -0.6357 7.96
104a -8.3366 118a -0.5425 2.78
105a -7.5159 120a 0.0409 1.23
105a -7.5159 122a 0.3024 1.75
105a -7.5159 123a 0.3830 1.05
106a -7.3671 122a 0.3024 2.8

138 singlet∆E (eV): 7.08Osc. strength : 9.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.0738 113a -1.1512 1.85
100a -9.0738 114a -0.9700 1.74
100a -9.0738 115a -0.7530 1.22
100a -9.0738 118a -0.5425 2.04
101a -8.5688 115a -0.7530 2.35
101a -8.5688 117a -0.6357 1.4
102a -8.4748 118a -0.5425 1.83
105a -7.5159 121a 0.2158 1.89
106a -7.3671 121a 0.2158 6.27
106a -7.3671 123a 0.3830 8.97

139 singlet∆E (eV): 7.09Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.0738 115a -0.7530 2.74
101a -8.5688 115a -0.7530 2.88
102a -8.4748 116a -0.6748 2.97
102a -8.4748 117a -0.6357 2.75
104a -8.3366 118a -0.5425 1.36
106a -7.3671 121a 0.2158 4.61
106a -7.3671 123a 0.3830 2.35
107a -7.2293 123a 0.3830 1.07
108a -7.0096 124a 0.6178 1.94
109a -6.7326 126a 0.7434 1.17

140 singlet∆E (eV): 7.10Osc. strength : 8.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.2587 115a -0.7530 8.07
99a -9.2587 117a -0.6357 1.34
100a -9.0738 114a -0.9700 2.9
100a -9.0738 115a -0.7530 39.64
100a -9.0738 116a -0.6748 3.59
100a -9.0738 117a -0.6357 4.51
100a -9.0738 118a -0.5425 3.08
101a -8.5688 117a -0.6357 4.09
102a -8.4748 115a -0.7530 3.03
102a -8.4748 116a -0.6748 1.91

141 singlet∆E (eV): 7.10Osc. strength : 1.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.2587 118a -0.5425 1.73
100a -9.0738 113a -1.1512 5.39
100a -9.0738 114a -0.9700 9.66
100a -9.0738 116a -0.6748 5.63
100a -9.0738 118a -0.5425 12.14
101a -8.5688 115a -0.7530 1.08
101a -8.5688 116a -0.6748 2.56
102a -8.4748 118a -0.5425 1.21
105a -7.5159 120a 0.0409 1.16
106a -7.3671 121a 0.2158 6.57

142 singlet∆E (eV): 7.10Osc. strength : 5.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.2587 115a -0.7530 1.77
99a -9.2587 118a -0.5425 1.82
100a -9.0738 113a -1.1512 7.09
100a -9.0738 114a -0.9700 9.17
100a -9.0738 115a -0.7530 1.39
100a -9.0738 116a -0.6748 4.6
100a -9.0738 117a -0.6357 1.68
100a -9.0738 118a -0.5425 11.85
101a -8.5688 115a -0.7530 1.44
102a -8.4748 116a -0.6748 1.17

143 singlet∆E (eV): 7.12Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.0738 115a -0.7530 1
101a -8.5688 115a -0.7530 3.82
101a -8.5688 116a -0.6748 49.94
101a -8.5688 118a -0.5425 2.53
102a -8.4748 117a -0.6357 3.59
106a -7.3671 122a 0.3024 2.58
106a -7.3671 123a 0.3830 1.93
108a -7.0096 126a 0.7434 1.69
109a -6.7326 130a 1.0789 1.13
110a -6.7121 130a 1.0789 1.5

144 singlet∆E (eV): 7.13Osc. strength : 3.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 116a -0.6748 16.14
102a -8.4748 117a -0.6357 2.42
106a -7.3671 121a 0.2158 5.59
106a -7.3671 122a 0.3024 5.03
106a -7.3671 123a 0.3830 2.22
108a -7.0096 126a 0.7434 2.29
108a -7.0096 127a 0.7791 3.73
108a -7.0096 129a 0.9972 1.73
111a -6.6119 128a 0.8970 2.14
111a -6.6119 129a 0.9972 1.45

145 singlet∆E (eV): 7.15Osc. strength : 2.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 115a -0.7530 3.2
101a -8.5688 116a -0.6748 3
101a -8.5688 117a -0.6357 4.72
102a -8.4748 116a -0.6748 1.78
105a -7.5159 121a 0.2158 3.3
105a -7.5159 122a 0.3024 8.79
105a -7.5159 123a 0.3830 7.2
106a -7.3671 121a 0.2158 2.45
106a -7.3671 122a 0.3024 17.68
106a -7.3671 123a 0.3830 4.8

146 singlet∆E (eV): 7.16Osc. strength : 3.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.2587 115a -0.7530 1.44
100a -9.0738 115a -0.7530 3.58
101a -8.5688 115a -0.7530 12.66
101a -8.5688 117a -0.6357 55.48
101a -8.5688 118a -0.5425 2.74
102a -8.4748 116a -0.6748 1.63
102a -8.4748 117a -0.6357 1.18
106a -7.3671 122a 0.3024 1.12
107a -7.2293 122a 0.3024 1.48
108a -7.0096 124a 0.6178 1.2

147 singlet∆E (eV): 7.17Osc. strength : 5.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 117a -0.6357 2.35
105a -7.5159 122a 0.3024 2.26
106a -7.3671 121a 0.2158 2.17
106a -7.3671 123a 0.3830 3.53
108a -7.0096 124a 0.6178 14.7
108a -7.0096 125a 0.6724 36.26
108a -7.0096 126a 0.7434 19.08
108a -7.0096 127a 0.7791 2.08
108a -7.0096 128a 0.8970 1.26
108a -7.0096 129a 0.9972 1.75

148 singlet∆E (eV): 7.19Osc. strength : 5.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.2587 113a -1.1512 1.01
100a -9.0738 113a -1.1512 3.41
100a -9.0738 114a -0.9700 2.2
100a -9.0738 118a -0.5425 1.67
102a -8.4748 116a -0.6748 5.88
102a -8.4748 117a -0.6357 1.49
102a -8.4748 118a -0.5425 68.19
103a -8.3862 118a -0.5425 4.18

149 singlet∆E (eV): 7.21Osc. strength : 5.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5159 122a 0.3024 1.37
105a -7.5159 123a 0.3830 3.51
106a -7.3671 121a 0.2158 2.33
106a -7.3671 123a 0.3830 14
107a -7.2293 124a 0.6178 4.68
107a -7.2293 125a 0.6724 6.07
107a -7.2293 127a 0.7791 1.32
108a -7.0096 125a 0.6724 5.36
108a -7.0096 126a 0.7434 1.36
110a -6.7121 132a 1.2577 1.2

150 singlet∆E (eV): 7.23Osc. strength : 6.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5159 120a 0.0409 1.83
105a -7.5159 121a 0.2158 3.31
105a -7.5159 122a 0.3024 30.97
105a -7.5159 123a 0.3830 22.19
105a -7.5159 125a 0.6724 1.57
105a -7.5159 127a 0.7791 1.69
106a -7.3671 124a 0.6178 1.03
107a -7.2293 123a 0.3830 1.65
107a -7.2293 124a 0.6178 4.02
107a -7.2293 125a 0.6724 1.92

151 singlet∆E (eV): 7.24Osc. strength : 4.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.2587 113a -1.1512 10.6
99a -9.2587 114a -0.9700 17.45
99a -9.2587 115a -0.7530 15.63
99a -9.2587 116a -0.6748 7.25
99a -9.2587 117a -0.6357 1.67
99a -9.2587 118a -0.5425 8.49
100a -9.0738 113a -1.1512 11.26
100a -9.0738 114a -0.9700 1.18
100a -9.0738 118a -0.5425 1.05
101a -8.5688 115a -0.7530 3.88

152 singlet∆E (eV): 7.25Osc. strength : 6.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -8.3366 119a -0.1558 1.31
109a -6.7326 125a 0.6724 9.03
109a -6.7326 128a 0.8970 38.33
109a -6.7326 129a 0.9972 21.51
109a -6.7326 131a 1.1279 2.96
109a -6.7326 133a 1.3386 1.35
109a -6.7326 136a 1.8139 1.23
110a -6.7121 128a 0.8970 5.19
110a -6.7121 129a 0.9972 1.71
111a -6.6119 128a 0.8970 1.28

153 singlet∆E (eV): 7.26Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.2587 115a -0.7530 1.25
108a -7.0096 122a 0.3024 1.83
108a -7.0096 127a 0.7791 15.48
108a -7.0096 128a 0.8970 11.03
108a -7.0096 130a 1.0789 3.76
108a -7.0096 131a 1.1279 5.48
108a -7.0096 134a 1.4506 1.54
109a -6.7326 131a 1.1279 1.73
110a -6.7121 125a 0.6724 1.51
110a -6.7121 128a 0.8970 9.71

154 singlet∆E (eV): 7.28Osc. strength : 7.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.2587 113a -1.1512 11.58
99a -9.2587 115a -0.7530 38.1
99a -9.2587 117a -0.6357 6.11
100a -9.0738 115a -0.7530 8.59
100a -9.0738 117a -0.6357 4.24
100a -9.0738 118a -0.5425 1.38
101a -8.5688 115a -0.7530 1.27
101a -8.5688 116a -0.6748 1.62
101a -8.5688 117a -0.6357 1.03
101a -8.5688 118a -0.5425 13.28

155 singlet∆E (eV): 7.28Osc. strength : 1.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5159 122a 0.3024 1.45
106a -7.3671 122a 0.3024 1.52
106a -7.3671 124a 0.6178 1.24
106a -7.3671 128a 0.8970 4.37
107a -7.2293 124a 0.6178 6.25
107a -7.2293 125a 0.6724 21.87
107a -7.2293 126a 0.7434 1.28
107a -7.2293 127a 0.7791 4.55
108a -7.0096 127a 0.7791 2.02
109a -6.7326 127a 0.7791 1.07

156 singlet∆E (eV): 7.29Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.2587 113a -1.1512 1.5
99a -9.2587 115a -0.7530 1.48
101a -8.5688 118a -0.5425 1.46
106a -7.3671 122a 0.3024 1.61
106a -7.3671 125a 0.6724 1.48
106a -7.3671 127a 0.7791 2.22
107a -7.2293 125a 0.6724 2.05
107a -7.2293 128a 0.8970 3.67
107a -7.2293 129a 0.9972 1.04
109a -6.7326 127a 0.7791 4.28

157 singlet∆E (eV): 7.30Osc. strength : 4.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.2587 113a -1.1512 1.07
101a -8.5688 118a -0.5425 1.41
107a -7.2293 124a 0.6178 3.49
107a -7.2293 125a 0.6724 9.76
107a -7.2293 127a 0.7791 1.68
108a -7.0096 127a 0.7791 1.71
108a -7.0096 128a 0.8970 1.06
108a -7.0096 130a 1.0789 1.05
108a -7.0096 131a 1.1279 1.87
109a -6.7326 128a 0.8970 1.09

158 singlet∆E (eV): 7.30Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.2587 113a -1.1512 7.07
99a -9.2587 114a -0.9700 2.18
100a -9.0738 113a -1.1512 3.68
100a -9.0738 118a -0.5425 1.67
101a -8.5688 116a -0.6748 1.99
101a -8.5688 117a -0.6357 1.83
101a -8.5688 118a -0.5425 47.59
104a -8.3366 119a -0.1558 2.05
107a -7.2293 125a 0.6724 2.18
109a -6.7326 131a 1.1279 2.21

159 singlet∆E (eV): 7.31Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 118a -0.5425 4.9
108a -7.0096 127a 0.7791 2.52
108a -7.0096 128a 0.8970 6.05
108a -7.0096 130a 1.0789 1.78
108a -7.0096 131a 1.1279 4.32
109a -6.7326 127a 0.7791 1.19
109a -6.7326 129a 0.9972 2.48
109a -6.7326 132a 1.2577 1.88
109a -6.7326 133a 1.3386 1.3
110a -6.7121 124a 0.6178 2.46

160 singlet∆E (eV): 7.32Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5159 123a 0.3830 1.17
106a -7.3671 123a 0.3830 1.41
106a -7.3671 124a 0.6178 1.18
107a -7.2293 124a 0.6178 3.44
109a -6.7326 127a 0.7791 7.18
109a -6.7326 128a 0.8970 3.47
109a -6.7326 131a 1.1279 21.1
109a -6.7326 133a 1.3386 4.07
110a -6.7121 131a 1.1279 3.01
110a -6.7121 132a 1.2577 5.1

161 singlet∆E (eV): 7.33Osc. strength : 3.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 118a -0.5425 2.11
105a -7.5159 123a 0.3830 1.13
105a -7.5159 126a 0.7434 1.66
105a -7.5159 127a 0.7791 2.26
107a -7.2293 124a 0.6178 11.02
107a -7.2293 126a 0.7434 2.19
107a -7.2293 127a 0.7791 4.55
107a -7.2293 129a 0.9972 1.41
109a -6.7326 127a 0.7791 2.94
109a -6.7326 131a 1.1279 11.27

162 singlet∆E (eV): 7.33Osc. strength : 8.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 118a -0.5425 1.62
104a -8.3366 119a -0.1558 6.02
105a -7.5159 123a 0.3830 5
106a -7.3671 121a 0.2158 1.08
106a -7.3671 123a 0.3830 2.09
106a -7.3671 124a 0.6178 6.94
107a -7.2293 123a 0.3830 1.37
107a -7.2293 124a 0.6178 17.72
107a -7.2293 125a 0.6724 2.24
107a -7.2293 126a 0.7434 6.08

163 singlet∆E (eV): 7.35Osc. strength : 2.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -8.3366 119a -0.1558 1.42
105a -7.5159 121a 0.2158 2.56
105a -7.5159 122a 0.3024 1.25
105a -7.5159 124a 0.6178 1.3
105a -7.5159 126a 0.7434 2.1
105a -7.5159 127a 0.7791 1.06
106a -7.3671 123a 0.3830 1.06
106a -7.3671 124a 0.6178 5.02
106a -7.3671 125a 0.6724 1.3
106a -7.3671 128a 0.8970 3.13

164 singlet∆E (eV): 7.35Osc. strength : 3.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5159 126a 0.7434 1.92
105a -7.5159 127a 0.7791 1.18
106a -7.3671 128a 0.8970 1.84
107a -7.2293 126a 0.7434 3.77
107a -7.2293 127a 0.7791 1.21
107a -7.2293 129a 0.9972 1.1
108a -7.0096 127a 0.7791 5.57
108a -7.0096 128a 0.8970 3.2
108a -7.0096 130a 1.0789 1.58
108a -7.0096 131a 1.1279 2.89

165 singlet∆E (eV): 7.36Osc. strength : 9.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 118a -0.5425 1.25
104a -8.3366 119a -0.1558 25.82
104a -8.3366 121a 0.2158 1.2
104a -8.3366 122a 0.3024 1.65
104a -8.3366 123a 0.3830 1.65
105a -7.5159 120a 0.0409 1.1
105a -7.5159 123a 0.3830 3.25
105a -7.5159 125a 0.6724 2.27
105a -7.5159 126a 0.7434 2.02
105a -7.5159 127a 0.7791 3.73

166 singlet∆E (eV): 7.37Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -8.3366 119a -0.1558 23.27
104a -8.3366 122a 0.3024 1.55
104a -8.3366 123a 0.3830 1.23
105a -7.5159 126a 0.7434 1.29
106a -7.3671 124a 0.6178 4.84
106a -7.3671 125a 0.6724 9.77
106a -7.3671 127a 0.7791 4.04
106a -7.3671 129a 0.9972 1.43
107a -7.2293 125a 0.6724 4.23
107a -7.2293 128a 0.8970 11.86

167 singlet∆E (eV): 7.38Osc. strength : 3.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.4748 119a -0.1558 2.56
105a -7.5159 124a 0.6178 1.66
105a -7.5159 125a 0.6724 1.69
105a -7.5159 126a 0.7434 5.02
105a -7.5159 127a 0.7791 5.92
105a -7.5159 128a 0.8970 1
105a -7.5159 131a 1.1279 1.08
106a -7.3671 122a 0.3024 1.84
106a -7.3671 124a 0.6178 2.68
106a -7.3671 126a 0.7434 1.89

168 singlet∆E (eV): 7.39Osc. strength : 5.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -8.3366 119a -0.1558 3.86
105a -7.5159 123a 0.3830 4.08
105a -7.5159 124a 0.6178 1.15
106a -7.3671 123a 0.3830 1.66
106a -7.3671 124a 0.6178 2.06
106a -7.3671 125a 0.6724 1.46
106a -7.3671 127a 0.7791 1.67
106a -7.3671 132a 1.2577 1.18
107a -7.2293 124a 0.6178 1.32
107a -7.2293 126a 0.7434 10.73

169 singlet∆E (eV): 7.40Osc. strength : 6.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 118a -0.5425 1.32
104a -8.3366 119a -0.1558 4.03
106a -7.3671 124a 0.6178 1.61
106a -7.3671 125a 0.6724 1.12
106a -7.3671 127a 0.7791 3.35
106a -7.3671 128a 0.8970 1.33
107a -7.2293 128a 0.8970 2.5
107a -7.2293 131a 1.1279 1.48
108a -7.0096 128a 0.8970 1.19
109a -6.7326 126a 0.7434 4.41

170 singlet∆E (eV): 7.41Osc. strength : 7.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.4748 119a -0.1558 1.18
103a -8.3862 119a -0.1558 1.91
104a -8.3366 119a -0.1558 1.1
105a -7.5159 123a 0.3830 2.99
106a -7.3671 124a 0.6178 4.84
106a -7.3671 126a 0.7434 1.63
106a -7.3671 127a 0.7791 3.46
106a -7.3671 129a 0.9972 1.37
107a -7.2293 126a 0.7434 1.49
107a -7.2293 127a 0.7791 2.59

171 singlet∆E (eV): 7.42Osc. strength : 7.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 119a -0.1558 1.16
102a -8.4748 119a -0.1558 1.07
103a -8.3862 119a -0.1558 1.72
105a -7.5159 123a 0.3830 1.88
105a -7.5159 124a 0.6178 6.09
105a -7.5159 125a 0.6724 1.95
106a -7.3671 123a 0.3830 1.42
106a -7.3671 124a 0.6178 7.19
106a -7.3671 125a 0.6724 6.72
106a -7.3671 127a 0.7791 1.17

172 singlet∆E (eV): 7.43Osc. strength : 3.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.2587 114a -0.9700 3.12
99a -9.2587 116a -0.6748 3.44
99a -9.2587 118a -0.5425 3.76
100a -9.0738 113a -1.1512 11.58
100a -9.0738 114a -0.9700 2.07
100a -9.0738 116a -0.6748 2.15
100a -9.0738 118a -0.5425 1.23
102a -8.4748 119a -0.1558 1.6
103a -8.3862 119a -0.1558 5.44
106a -7.3671 125a 0.6724 7.06

173 singlet∆E (eV): 7.43Osc. strength : 6.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.2587 114a -0.9700 6.93
99a -9.2587 115a -0.7530 1.5
99a -9.2587 116a -0.6748 6.09
99a -9.2587 118a -0.5425 7.14
100a -9.0738 113a -1.1512 18.72
100a -9.0738 114a -0.9700 4.64
100a -9.0738 115a -0.7530 1.03
100a -9.0738 116a -0.6748 3.57
100a -9.0738 118a -0.5425 2.04
102a -8.4748 119a -0.1558 2.15

174 singlet∆E (eV): 7.44Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 120a 0.0409 2.22
102a -8.4748 119a -0.1558 6.87
103a -8.3862 119a -0.1558 37.25
103a -8.3862 120a 0.0409 1.55
106a -7.3671 124a 0.6178 3.52
106a -7.3671 125a 0.6724 1.53
106a -7.3671 129a 0.9972 1.84
107a -7.2293 126a 0.7434 1.05
107a -7.2293 128a 0.8970 1.09
108a -7.0096 127a 0.7791 1.66

175 singlet∆E (eV): 7.45Osc. strength : 1.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.2587 114a -0.9700 1.41
99a -9.2587 118a -0.5425 1.56
100a -9.0738 113a -1.1512 4.56
100a -9.0738 114a -0.9700 1.02
103a -8.3862 119a -0.1558 6.66
106a -7.3671 124a 0.6178 1.72
106a -7.3671 125a 0.6724 2.41
106a -7.3671 126a 0.7434 2.16
106a -7.3671 127a 0.7791 1.99
106a -7.3671 128a 0.8970 1.63

176 singlet∆E (eV): 7.46Osc. strength : 1.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.4748 119a -0.1558 3.27
107a -7.2293 128a 0.8970 1.34
108a -7.0096 129a 0.9972 2.3
109a -6.7326 132a 1.2577 6.31
110a -6.7121 132a 1.2577 2.24
111a -6.6119 130a 1.0789 1.28
111a -6.6119 134a 1.4506 4.69
112a -6.1721 136a 1.8139 1.74
112a -6.1721 137a 1.8605 18.62
112a -6.1721 138a 1.9136 6.13

177 singlet∆E (eV): 7.47Osc. strength : 4.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.4748 119a -0.1558 1.19
105a -7.5159 124a 0.6178 7.85
105a -7.5159 126a 0.7434 5.77
106a -7.3671 124a 0.6178 12.94
106a -7.3671 125a 0.6724 8.15
106a -7.3671 126a 0.7434 2.56
106a -7.3671 129a 0.9972 1.29
107a -7.2293 127a 0.7791 3.42
107a -7.2293 129a 0.9972 8.27
107a -7.2293 130a 1.0789 1.02

178 singlet∆E (eV): 7.48Osc. strength : 4.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 120a 0.0409 3.88
102a -8.4748 119a -0.1558 35.75
103a -8.3862 119a -0.1558 3.79
103a -8.3862 121a 0.2158 1.03
105a -7.5159 124a 0.6178 2.06
106a -7.3671 125a 0.6724 5.18
106a -7.3671 129a 0.9972 2.12
107a -7.2293 126a 0.7434 1.68
107a -7.2293 127a 0.7791 1.92
107a -7.2293 129a 0.9972 2.57

179 singlet∆E (eV): 7.48Osc. strength : 7.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.4748 119a -0.1558 4.42
106a -7.3671 124a 0.6178 1.47
107a -7.2293 126a 0.7434 2.76
107a -7.2293 129a 0.9972 1.47
107a -7.2293 130a 1.0789 2.07
108a -7.0096 126a 0.7434 3.06
108a -7.0096 127a 0.7791 1.59
108a -7.0096 128a 0.8970 11.31
108a -7.0096 129a 0.9972 4.14
108a -7.0096 130a 1.0789 2.14

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.4748 119a -0.1558 1.9
103a -8.3862 119a -0.1558 1.25
105a -7.5159 124a 0.6178 20.62
105a -7.5159 125a 0.6724 2.86
105a -7.5159 126a 0.7434 1.65
106a -7.3671 126a 0.7434 2.53
106a -7.3671 127a 0.7791 2.39
107a -7.2293 125a 0.6724 1.04
107a -7.2293 126a 0.7434 5.42
107a -7.2293 131a 1.1279 2.37

181 singlet∆E (eV): 7.49Osc. strength : 2.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3671 126a 0.7434 1.19
106a -7.3671 127a 0.7791 4.99
107a -7.2293 130a 1.0789 2.34
108a -7.0096 126a 0.7434 1
108a -7.0096 128a 0.8970 3.24
108a -7.0096 129a 0.9972 8.98
108a -7.0096 130a 1.0789 1.88
108a -7.0096 132a 1.2577 1.6
108a -7.0096 134a 1.4506 2.75
109a -6.7326 128a 0.8970 1.15

182 singlet∆E (eV): 7.50Osc. strength : 5.54E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 119a -0.1558 6.34
102a -8.4748 119a -0.1558 1.6
102a -8.4748 120a 0.0409 1.81
105a -7.5159 124a 0.6178 1.94
105a -7.5159 125a 0.6724 2.18
105a -7.5159 127a 0.7791 6.31
105a -7.5159 129a 0.9972 1.08
106a -7.3671 124a 0.6178 3.15
106a -7.3671 127a 0.7791 2.82
106a -7.3671 131a 1.1279 1.58

183 singlet∆E (eV): 7.51Osc. strength : 5.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 119a -0.1558 9.7
102a -8.4748 120a 0.0409 3.51
103a -8.3862 119a -0.1558 3.37
105a -7.5159 124a 0.6178 1.23
106a -7.3671 124a 0.6178 1.12
106a -7.3671 126a 0.7434 1.44
106a -7.3671 127a 0.7791 12.11
106a -7.3671 129a 0.9972 2.62
107a -7.2293 126a 0.7434 2.87
108a -7.0096 127a 0.7791 1.67

184 singlet∆E (eV): 7.51Osc. strength : 7.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 119a -0.1558 3.18
102a -8.4748 119a -0.1558 1.81
102a -8.4748 120a 0.0409 1.12
103a -8.3862 119a -0.1558 4.13
106a -7.3671 124a 0.6178 1.31
106a -7.3671 125a 0.6724 1.03
107a -7.2293 126a 0.7434 2.53
108a -7.0096 128a 0.8970 13.32
108a -7.0096 129a 0.9972 2.19
108a -7.0096 130a 1.0789 25.81

185 singlet∆E (eV): 7.51Osc. strength : 2.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 119a -0.1558 1.3
102a -8.4748 119a -0.1558 2.31
103a -8.3862 119a -0.1558 3.74
105a -7.5159 127a 0.7791 2.9
106a -7.3671 126a 0.7434 3.79
106a -7.3671 127a 0.7791 1.11
106a -7.3671 129a 0.9972 2.19
107a -7.2293 125a 0.6724 1.07
107a -7.2293 126a 0.7434 1.4
107a -7.2293 127a 0.7791 1.26

186 singlet∆E (eV): 7.52Osc. strength : 6.24E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 119a -0.1558 2.15
103a -8.3862 119a -0.1558 1.2
105a -7.5159 124a 0.6178 4.22
105a -7.5159 125a 0.6724 6.71
105a -7.5159 127a 0.7791 4.8
106a -7.3671 124a 0.6178 2.25
107a -7.2293 124a 0.6178 1.03
107a -7.2293 126a 0.7434 2.37
107a -7.2293 127a 0.7791 3.06
107a -7.2293 131a 1.1279 2.67

187 singlet∆E (eV): 7.52Osc. strength : 1.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5688 119a -0.1558 33.52
102a -8.4748 119a -0.1558 1.42
102a -8.4748 120a 0.0409 9.88
103a -8.3862 119a -0.1558 1.69
105a -7.5159 124a 0.6178 3.91
105a -7.5159 125a 0.6724 2.32
106a -7.3671 124a 0.6178 2.19
106a -7.3671 125a 0.6724 1
106a -7.3671 127a 0.7791 3.3
107a -7.2293 124a 0.6178 1.12

188 singlet∆E (eV): 7.54Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.3510 113a -1.1512 10.27
99a -9.2587 113a -1.1512 1.54
99a -9.2587 117a -0.6357 1.37
100a -9.0738 116a -0.6748 1.04
100a -9.0738 117a -0.6357 2.01
106a -7.3671 126a 0.7434 1.02
106a -7.3671 127a 0.7791 2.51
107a -7.2293 130a 1.0789 4.07
108a -7.0096 128a 0.8970 4.84
108a -7.0096 130a 1.0789 10.87

189 singlet∆E (eV): 7.55Osc. strength : 8.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.3510 113a -1.1512 49.75
98a -9.3510 114a -0.9700 5.74
98a -9.3510 116a -0.6748 1
98a -9.3510 118a -0.5425 2.04
99a -9.2587 113a -1.1512 2.15
108a -7.0096 129a 0.9972 1.6
108a -7.0096 131a 1.1279 3.26
108a -7.0096 132a 1.2577 1.16
109a -6.7326 133a 1.3386 1.7
110a -6.7121 130a 1.0789 1.68

190 singlet∆E (eV): 7.56Osc. strength : 4.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.3510 113a -1.1512 5.66
99a -9.2587 115a -0.7530 1.8
99a -9.2587 116a -0.6748 4.9
99a -9.2587 117a -0.6357 17.73
99a -9.2587 118a -0.5425 8.84
100a -9.0738 115a -0.7530 5.8
100a -9.0738 116a -0.6748 9.68
100a -9.0738 117a -0.6357 18.97
100a -9.0738 118a -0.5425 6.84
103a -8.3862 119a -0.1558 1.42

191 singlet∆E (eV): 7.57Osc. strength : 4.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.3510 115a -0.7530 1.39
105a -7.5159 126a 0.7434 2.76
106a -7.3671 125a 0.6724 2.39
106a -7.3671 127a 0.7791 12.45
106a -7.3671 129a 0.9972 1.44
107a -7.2293 127a 0.7791 1.07
107a -7.2293 128a 0.8970 1.5
107a -7.2293 130a 1.0789 2.65
108a -7.0096 130a 1.0789 1.87
108a -7.0096 135a 1.5612 1.02

192 singlet∆E (eV): 7.57Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.3510 113a -1.1512 3.1
100a -9.0738 117a -0.6357 1.12
105a -7.5159 124a 0.6178 4.54
105a -7.5159 125a 0.6724 4.88
105a -7.5159 126a 0.7434 4.44
105a -7.5159 127a 0.7791 2.62
105a -7.5159 129a 0.9972 2.62
105a -7.5159 131a 1.1279 1.77
106a -7.3671 122a 0.3024 1.17
106a -7.3671 125a 0.6724 4.89

193 singlet∆E (eV): 7.58Osc. strength : 9.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.2587 113a -1.1512 2.93
100a -9.0738 113a -1.1512 1.92
100a -9.0738 114a -0.9700 1.2
105a -7.5159 125a 0.6724 5.23
105a -7.5159 126a 0.7434 18.23
105a -7.5159 127a 0.7791 2.69
105a -7.5159 129a 0.9972 4.94
105a -7.5159 131a 1.1279 1.49
106a -7.3671 124a 0.6178 4.48
106a -7.3671 126a 0.7434 9.05

194 singlet∆E (eV): 7.59Osc. strength : 6.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.3510 113a -1.1512 6.2
98a -9.3510 115a -0.7530 1.48
105a -7.5159 126a 0.7434 1.03
106a -7.3671 124a 0.6178 3.52
106a -7.3671 126a 0.7434 7.51
106a -7.3671 128a 0.8970 1.83
106a -7.3671 130a 1.0789 3.62
107a -7.2293 130a 1.0789 15.22
108a -7.0096 129a 0.9972 8.86
108a -7.0096 131a 1.1279 6.42

195 singlet∆E (eV): 7.59Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.3510 113a -1.1512 3.32
99a -9.2587 113a -1.1512 25.47
99a -9.2587 115a -0.7530 3.28
99a -9.2587 116a -0.6748 7.39
99a -9.2587 117a -0.6357 1.15
99a -9.2587 118a -0.5425 6.9
100a -9.0738 113a -1.1512 15.27
100a -9.0738 114a -0.9700 12.81
100a -9.0738 116a -0.6748 4.09
100a -9.0738 118a -0.5425 1.53

196 singlet∆E (eV): 7.60Osc. strength : 3.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.3510 115a -0.7530 1.08
105a -7.5159 125a 0.6724 3.06
105a -7.5159 126a 0.7434 4.13
105a -7.5159 127a 0.7791 1.18
105a -7.5159 129a 0.9972 1.24
106a -7.3671 126a 0.7434 3.4
106a -7.3671 127a 0.7791 1.34
106a -7.3671 128a 0.8970 2.31
106a -7.3671 130a 1.0789 6.94
107a -7.2293 129a 0.9972 1.02

197 singlet∆E (eV): 7.61Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.3510 115a -0.7530 1.02
106a -7.3671 126a 0.7434 3.6
107a -7.2293 130a 1.0789 2.04
108a -7.0096 129a 0.9972 2.72
108a -7.0096 131a 1.1279 3.63
108a -7.0096 132a 1.2577 1.25
108a -7.0096 133a 1.3386 5.06
108a -7.0096 134a 1.4506 2.15
108a -7.0096 135a 1.5612 2.23
109a -6.7326 134a 1.4506 1.66

198 singlet∆E (eV): 7.62Osc. strength : 5.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.3510 114a -0.9700 13.84
98a -9.3510 115a -0.7530 10.91
98a -9.3510 116a -0.6748 3.98
98a -9.3510 118a -0.5425 2.09
99a -9.2587 113a -1.1512 3.12
99a -9.2587 114a -0.9700 2.84
100a -9.0738 114a -0.9700 3.45
100a -9.0738 116a -0.6748 2.19
100a -9.0738 118a -0.5425 1.32
105a -7.5159 126a 0.7434 1.13

199 singlet∆E (eV): 7.63Osc. strength : 1.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.3510 114a -0.9700 3.85
98a -9.3510 115a -0.7530 3.25
99a -9.2587 113a -1.1512 9.67
99a -9.2587 114a -0.9700 4.74
100a -9.0738 114a -0.9700 4.61
100a -9.0738 116a -0.6748 1.36
100a -9.0738 118a -0.5425 2.2
108a -7.0096 132a 1.2577 4.12
108a -7.0096 133a 1.3386 5.2
108a -7.0096 134a 1.4506 1.69

200 singlet∆E (eV): 7.63Osc. strength : 6.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.2587 113a -1.1512 3.63
99a -9.2587 114a -0.9700 1.77
100a -9.0738 114a -0.9700 2.22
100a -9.0738 118a -0.5425 1.12
106a -7.3671 130a 1.0789 1.1
107a -7.2293 130a 1.0789 1.04
108a -7.0096 132a 1.2577 3.95
108a -7.0096 134a 1.4506 1.68
109a -6.7326 129a 0.9972 1.81
109a -6.7326 130a 1.0789 2.84

Final results

Total Energy -2773.14965966 Eh
Final Single Point Energy -2773.06320048
CPCM Dielectric -0.07216769 Eh
Nuclear Repulsion 3184.46867053 Eh

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