GENERAL INFO

Title: /Principal_dataset/3j 3j-f-cation_methanol__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328695
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C13H14N6O2S3
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
S1 C20 1.647650
S2 C18 1.648247
N3 H25 1.024390
N3 C21 1.440542
N3 H37 1.028121
N3 H26 1.065543
N4 H27 1.071122
N4 H36 1.028294
N4 H28 1.025656
N4 C15 1.436721
O5 C24 1.231492
O6 C14 1.231564
C7 H29 1.092978
C7 C13 1.507714
C7 C11 1.511410
C7 C23 1.505454
C8 C9 1.362235
C8 H30 1.080929
C8 S10 1.702804
C9 C11 1.420231
C9 H31 1.082508
S10 C12 1.703233
C11 C12 1.368737
C12 H38 1.082024
C13 C14 1.446975
C13 C15 1.348821
C14 N16 1.369002
C15 N17 1.352719
N16 H35 1.015015
N16 C18 1.358863
N17 H34 1.015581
N17 C18 1.361040
N19 C20 1.362565
N19 H33 1.015495
N19 C21 1.350665
C20 N22 1.359403
C21 C23 1.349315
N22 H32 1.015271
N22 C24 1.370156
C23 C24 1.443069

Solvation input

CPCM Dielectric -0.37689606Eh

Parameters:
Epsilon 32.6130
Refrac 1.3288
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2175.78125115 Eh
Nuclear Repulsion 2599.43587655 Eh
Electronic Energy -4775.21712770 Eh
One Electron Energy -8103.05466173 Eh
Two Electron Energy 3327.83753403 Eh
Potential Energy -4344.16302485 Eh
Kinetic Energy 2168.38177370 Eh
Virial Ratio 2.00341244

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 2.75371 -2.43484 0.31887
y -2.69249 0.79196 -1.90054
z 4.48387 -3.47233 1.01153
μ [Debye] 5.53209

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 -79.959621 0.00 0 0.0000
1 singlet -79.823196 3.71 29942 333.986 1.57E-04 -2.72E-02 5.06E-03 3.09E-02 4.15E-02
2 singlet -79.822738 3.72 30042 332.867 6.32E-05 -2.47E-02 1.63E-03 -8.78E-03 2.62E-02
3 singlet -79.812663 4.00 32253 310.048 1.20E-01 -9.59E-01 5.56E-01 2.46E-02 1.10
4 singlet -79.810528 4.06 32722 305.607 1.75E-01 9.50E-01 -6.37E-01 -6.73E-01 1.32
5 singlet -79.807132 4.15 33467 298.801 6.36E-03 -1.01E-01 1.14E-01 -1.97E-01 2.50E-01
6 singlet -79.805953 4.18 33726 296.510 4.88E-04 4.64E-02 -1.96E-02 4.72E-02 6.90E-02
7 singlet -79.805104 4.20 33913 294.879 1.05E-03 5.47E-02 1.67E-03 8.51E-02 1.01E-01
8 singlet -79.804301 4.23 34089 293.355 7.77E-03 2.67E-01 3.95E-02 4.50E-02 2.74E-01
9 singlet -79.799529 4.36 35136 284.611 5.49E-03 -1.32E-01 6.57E-03 -1.83E-01 2.26E-01
10 singlet -79.795257 4.47 36074 277.213 3.78E-02 -5.06E-01 2.56E-02 2.96E-01 5.87E-01
11 singlet -79.794173 4.50 36311 275.398 5.12E-02 -6.56E-01 9.08E-02 1.59E-01 6.81E-01
12 singlet -79.793927 4.51 36365 274.989 2.83E-04 2.87E-02 -1.72E-02 -3.79E-02 5.06E-02
13 singlet -79.792463 4.55 36687 272.581 6.67E-03 2.39E-01 -4.82E-02 -1.61E-02 2.44E-01
14 singlet -79.788267 4.66 37608 265.906 7.79E-02 8.16E-01 -8.56E-02 -9.12E-02 8.25E-01
15 singlet -79.784799 4.76 38369 260.631 8.53E-02 -8.47E-01 9.97E-02 -6.69E-02 8.55E-01
16 singlet -79.782351 4.82 38906 257.031 4.71E-01 -1.84 3.54E-01 6.83E-01 1.99
17 singlet -79.780509 4.87 39310 254.388 5.65E-02 3.70E-01 -1.22E-01 5.66E-01 6.87E-01
18 singlet -79.775977 5.00 40305 248.110 8.73E-02 4.06E-01 -1.31E-01 7.28E-01 8.44E-01
19 singlet -79.774100 5.05 40717 245.600 4.02E-04 5.37E-02 1.90E-02 5.40E-04 5.70E-02
20 singlet -79.772634 5.09 41039 243.674 2.79E-01 -2.73E-01 5.84E-02 1.47 1.49
21 singlet -79.771861 5.11 41208 242.671 2.15E-02 -8.83E-02 -9.70E-04 -4.05E-01 4.14E-01
22 singlet -79.769379 5.18 41753 239.505 1.89E-01 -1.11 3.96E-01 -3.09E-01 1.22
23 singlet -79.767593 5.23 42145 237.278 1.09E-01 3.28E-01 -8.26E-02 -8.59E-01 9.23E-01
24 singlet -79.763266 5.34 43095 232.049 7.27E-02 -6.63E-01 3.30E-01 -7.40E-02 7.45E-01
25 singlet -79.757093 5.51 44450 224.976 1.27E-02 -2.40E-01 -1.89E-01 2.79E-02 3.07E-01
26 singlet -79.754427 5.58 45035 222.053 7.51E-04 6.92E-02 2.61E-02 2.54E-03 7.40E-02
27 singlet -79.753562 5.61 45225 221.121 1.42E-02 -1.45E-01 1.27E-01 2.58E-01 3.22E-01
28 singlet -79.753371 5.61 45266 220.916 1.02E-03 1.81E-02 2.58E-02 8.04E-02 8.64E-02
29 singlet -79.752257 5.64 45511 219.729 9.05E-03 -5.41E-02 -8.68E-02 -2.34E-01 2.55E-01
30 singlet -79.748414 5.75 46354 215.731 4.40E-02 2.98E-01 -9.56E-02 -4.63E-01 5.59E-01
31 singlet -79.746527 5.80 46769 213.821 2.57E-02 -3.84E-01 8.63E-02 -1.60E-01 4.25E-01
32 singlet -79.745397 5.83 47017 212.693 1.07E-01 4.05E-01 3.27E-01 6.93E-01 8.67E-01
33 singlet -79.744659 5.85 47179 211.962 5.35E-03 2.10E-02 -1.19E-01 -1.50E-01 1.93E-01
34 singlet -79.744227 5.86 47273 211.537 2.54E-02 -4.18E-01 9.10E-04 4.36E-02 4.20E-01
35 singlet -79.743298 5.89 47477 210.629 8.33E-03 2.13E-01 4.42E-02 1.01E-01 2.40E-01
36 singlet -79.742443 5.91 47665 209.800 1.55E-02 -1.87E-01 2.60E-01 6.62E-02 3.27E-01
37 singlet -79.742020 5.92 47758 209.393 7.46E-03 -2.68E-02 -2.23E-01 -3.07E-02 2.26E-01
38 singlet -79.741775 5.93 47812 209.157 5.55E-02 3.70E-01 3.87E-01 3.08E-01 6.18E-01
39 singlet -79.741680 5.93 47832 209.066 6.73E-02 1.96E-01 6.20E-01 -2.00E-01 6.80E-01
40 singlet -79.738261 6.02 48583 205.836 4.19E-02 3.46E-01 1.00E-02 -4.04E-01 5.32E-01
41 singlet -79.736947 6.06 48871 204.622 1.71E-02 -3.26E-01 9.31E-02 5.53E-03 3.39E-01
42 singlet -79.733877 6.14 49545 201.839 4.42E-02 4.34E-01 -3.16E-01 -7.64E-02 5.42E-01
43 singlet -79.732318 6.19 49887 200.454 5.77E-02 3.43E-01 -4.00E-01 -3.21E-01 6.17E-01
44 singlet -79.729172 6.27 50578 197.718 2.22E-02 1.08E-01 2.69E-01 2.46E-01 3.80E-01
45 singlet -79.728944 6.28 50628 197.523 1.54E-02 1.81E-01 -2.29E-01 -1.21E-01 3.17E-01
46 singlet -79.728172 6.30 50797 196.864 5.07E-02 -2.25E-01 4.97E-01 1.77E-01 5.73E-01
47 singlet -79.727542 6.32 50935 196.329 1.79E-01 -3.31E-01 1.02 8.81E-02 1.07
48 singlet -79.726098 6.35 51252 195.116 8.26E-03 6.03E-02 -6.28E-02 2.13E-01 2.30E-01
49 singlet -79.724049 6.41 51702 193.419 5.42E-02 -7.26E-02 4.76E-01 3.36E-01 5.87E-01
50 singlet -79.723692 6.42 51780 193.126 1.69E-02 2.92E-01 -8.32E-02 -1.23E-01 3.27E-01
51 singlet -79.723355 6.43 51854 192.851 6.53E-03 -1.98E-01 2.89E-02 3.73E-02 2.03E-01
52 singlet -79.722591 6.45 52022 192.229 6.55E-04 -4.93E-02 -2.90E-02 -2.94E-02 6.44E-02
53 singlet -79.721873 6.47 52180 191.648 3.93E-03 -9.95E-02 8.62E-02 8.65E-02 1.57E-01
54 singlet -79.721053 6.49 52359 190.989 1.52E-01 1.23E-01 -9.35E-01 -2.57E-01 9.78E-01
55 singlet -79.720581 6.50 52463 190.613 1.87E-02 -3.05E-02 2.26E-01 2.55E-01 3.42E-01
56 singlet -79.720141 6.52 52560 190.262 1.29E-01 1.95E-01 -8.70E-01 -1.17E-01 9.00E-01
57 singlet -79.719670 6.53 52663 189.889 3.85E-03 1.52E-01 -6.83E-03 2.62E-02 1.55E-01
58 singlet -79.719298 6.54 52745 189.595 1.07E-02 -1.32E-01 1.69E-01 -1.43E-01 2.59E-01
59 singlet -79.718217 6.57 52982 188.745 2.30E-02 -1.50E-01 3.09E-01 1.56E-01 3.78E-01
60 singlet -79.717622 6.59 53113 188.281 7.18E-02 -1.96E-01 5.48E-01 3.26E-01 6.67E-01
61 singlet -79.716430 6.62 53374 187.359 5.36E-03 -1.09E-01 1.38E-01 -4.40E-02 1.81E-01
62 singlet -79.716040 6.63 53460 187.059 5.20E-02 -1.23E-01 5.51E-01 3.69E-02 5.66E-01
63 singlet -79.714906 6.66 53709 186.192 1.15E-02 1.81E-01 -1.93E-01 -4.81E-03 2.65E-01
64 singlet -79.713027 6.71 54121 184.773 1.61E-02 2.96E-01 -2.55E-02 -9.85E-02 3.13E-01
65 singlet -79.712941 6.71 54140 184.709 3.11E-03 -8.88E-02 6.84E-02 -7.99E-02 1.37E-01
66 singlet -79.712855 6.71 54159 184.644 2.14E-03 1.13E-01 -6.08E-03 8.95E-03 1.14E-01
67 singlet -79.712008 6.74 54345 184.013 2.55E-02 1.76E-01 -2.43E-01 -2.53E-01 3.93E-01
68 singlet -79.711184 6.76 54526 183.402 2.01E-02 2.52E-01 -1.72E-01 1.67E-01 3.48E-01
69 singlet -79.710384 6.78 54701 182.814 3.67E-03 1.05E-01 6.63E-02 8.13E-02 1.48E-01
70 singlet -79.710070 6.79 54770 182.584 3.47E-03 -6.04E-02 1.25E-01 3.89E-02 1.44E-01
71 singlet -79.709684 6.80 54855 182.301 1.53E-02 2.33E-01 1.03E-01 -1.62E-01 3.03E-01
72 singlet -79.708925 6.82 55021 181.750 1.14E-02 3.00E-02 8.66E-02 -2.45E-01 2.62E-01
73 singlet -79.707160 6.87 55409 180.479 5.99E-04 -3.79E-02 -1.18E-02 -4.45E-02 5.96E-02
74 singlet -79.705602 6.91 55751 179.372 5.33E-03 3.07E-02 -1.44E-01 -9.86E-02 1.77E-01
75 singlet -79.704641 6.94 55962 178.696 5.51E-03 8.35E-02 7.25E-02 1.42E-01 1.80E-01
76 singlet -79.704119 6.95 56076 178.331 1.52E-02 5.01E-02 -2.30E-01 1.84E-01 2.99E-01
77 singlet -79.703388 6.97 56236 177.822 8.09E-03 -2.07E-01 5.20E-02 -3.81E-02 2.17E-01
78 singlet -79.703056 6.98 56309 177.592 1.79E-03 -4.42E-02 -1.78E-02 -9.07E-02 1.02E-01
79 singlet -79.702712 6.99 56385 177.354 1.06E-02 -1.08E-01 -1.73E-01 -1.42E-01 2.49E-01
80 singlet -79.702450 7.00 56442 177.174 1.94E-03 -9.18E-03 1.00E-01 -3.50E-02 1.06E-01
81 singlet -79.702066 7.01 56527 176.910 4.91E-04 -1.34E-02 -4.31E-02 -2.85E-02 5.34E-02
82 singlet -79.701745 7.02 56597 176.689 2.97E-02 1.43E-01 -9.58E-02 -3.78E-01 4.16E-01
83 singlet -79.701242 7.03 56707 176.346 4.88E-03 -1.34E-01 2.04E-02 9.95E-02 1.68E-01
84 singlet -79.701004 7.04 56760 176.183 1.35E-03 3.78E-02 -1.83E-03 8.00E-02 8.85E-02
85 singlet -79.700911 7.04 56780 176.120 1.24E-02 1.70E-01 2.00E-01 5.45E-02 2.68E-01
86 singlet -79.700371 7.05 56899 175.753 4.89E-03 -1.64E-01 -1.76E-03 3.37E-02 1.68E-01
87 singlet -79.699561 7.08 57076 175.206 1.06E-02 1.12E-01 -8.78E-03 2.21E-01 2.48E-01
88 singlet -79.699277 7.08 57139 175.014 4.25E-02 -1.56E-01 -7.45E-02 -4.63E-01 4.95E-01
89 singlet -79.699191 7.09 57158 174.957 4.09E-02 -1.96E-01 -1.49E-01 -4.18E-01 4.85E-01
90 singlet -79.698587 7.10 57290 174.552 5.64E-03 1.58E-02 -4.33E-02 1.74E-01 1.80E-01
91 singlet -79.697173 7.14 57601 173.611 2.93E-03 -1.27E-01 -2.24E-02 2.51E-03 1.29E-01
92 singlet -79.696513 7.16 57745 173.176 2.81E-03 9.07E-02 -5.53E-03 8.83E-02 1.26E-01
93 singlet -79.696392 7.16 57772 173.096 2.97E-03 1.29E-01 8.97E-03 1.15E-02 1.30E-01
94 singlet -79.696189 7.17 57816 172.963 1.75E-02 2.08E-02 -1.87E-01 2.53E-01 3.16E-01
95 singlet -79.695624 7.18 57940 172.593 6.70E-02 -6.48E-02 -2.13E-01 -5.75E-01 6.17E-01
96 singlet -79.694947 7.20 58089 172.151 8.25E-03 -6.33E-02 -7.91E-02 -1.91E-01 2.16E-01
97 singlet -79.694670 7.21 58150 171.971 2.05E-02 -1.24E-01 -1.09E-01 -2.97E-01 3.40E-01
98 singlet -79.694217 7.22 58249 171.678 9.61E-03 2.05E-01 9.47E-02 -5.77E-02 2.33E-01
99 singlet -79.693556 7.24 58394 171.252 1.95E-02 -7.79E-02 -9.95E-02 3.06E-01 3.31E-01
100 singlet -79.693235 7.25 58465 171.045 6.19E-03 1.68E-01 -5.39E-02 6.08E-02 1.86E-01
101 singlet -79.692692 7.26 58584 170.697 2.21E-02 -1.11E-01 -3.16E-01 -1.07E-01 3.52E-01
102 singlet -79.692379 7.27 58653 170.497 2.55E-02 2.17E-01 1.62E-01 2.63E-01 3.78E-01
103 singlet -79.691902 7.28 58757 170.194 7.05E-03 -3.03E-02 -1.89E-01 -5.04E-02 1.98E-01
104 singlet -79.691229 7.30 58905 169.767 3.35E-02 2.71E-01 1.04E-01 3.20E-01 4.33E-01
105 singlet -79.690596 7.32 59044 169.367 1.84E-02 2.92E-01 -1.13E-01 -6.93E-02 3.20E-01
106 singlet -79.689675 7.35 59246 168.789 2.88E-02 1.68E-01 -9.40E-02 -3.50E-01 4.00E-01
107 singlet -79.689226 7.36 59345 168.509 2.35E-03 -8.51E-02 -5.48E-02 -5.32E-02 1.14E-01
108 singlet -79.689023 7.36 59389 168.382 5.44E-03 -1.51E-01 -8.40E-02 -1.15E-02 1.73E-01
109 singlet -79.687886 7.39 59639 167.678 7.84E-02 -3.15E-01 -8.91E-02 -5.70E-01 6.57E-01
110 singlet -79.687459 7.41 59732 167.415 1.45E-02 1.98E-01 -1.55E-01 1.28E-01 2.83E-01
111 singlet -79.687130 7.41 59805 167.213 2.99E-02 -3.87E-01 -1.15E-01 4.16E-02 4.06E-01
112 singlet -79.686933 7.42 59848 167.092 7.58E-02 -6.72E-03 6.27E-01 1.52E-01 6.45E-01
113 singlet -79.686531 7.43 59936 166.846 1.54E-03 -8.16E-02 3.17E-02 2.87E-02 9.21E-02
114 singlet -79.685843 7.45 60087 166.427 1.78E-02 2.95E-01 -1.34E-02 1.03E-01 3.13E-01
115 singlet -79.685361 7.46 60193 166.134 1.65E-02 -1.29E-01 2.51E-01 1.03E-01 3.01E-01
116 singlet -79.684865 7.48 60302 165.834 3.99E-03 1.22E-01 3.93E-02 7.16E-02 1.47E-01
117 singlet -79.684746 7.48 60328 165.762 1.26E-02 -3.31E-02 -5.50E-02 -2.54E-01 2.62E-01
118 singlet -79.684290 7.49 60428 165.488 1.11E-02 1.22E-01 1.37E-01 1.63E-01 2.46E-01
119 singlet -79.684123 7.50 60465 165.388 1.24E-02 3.03E-02 1.92E-01 1.73E-01 2.60E-01
120 singlet -79.683872 7.50 60520 165.237 6.80E-02 6.97E-02 1.76E-01 5.77E-01 6.08E-01
121 singlet -79.683720 7.51 60553 165.146 2.33E-02 -2.53E-01 -9.66E-02 -2.30E-01 3.56E-01
122 singlet -79.682813 7.53 60752 164.605 5.53E-02 1.88E-02 -2.83E-01 -4.68E-01 5.47E-01
123 singlet -79.682037 7.55 60922 164.145 4.38E-02 1.76E-01 1.69E-01 4.20E-01 4.86E-01
124 singlet -79.681437 7.57 61054 163.791 1.89E-02 6.38E-02 2.85E-01 -1.29E-01 3.19E-01
125 singlet -79.681168 7.58 61113 163.632 2.39E-02 5.02E-02 1.39E-01 3.27E-01 3.59E-01
126 singlet -79.680807 7.59 61192 163.421 6.89E-03 -1.14E-01 -8.98E-02 1.26E-01 1.92E-01
127 singlet -79.680209 7.60 61324 163.071 1.12E-02 -1.20E-01 7.40E-02 2.00E-01 2.45E-01
128 singlet -79.680055 7.61 61357 162.981 1.29E-03 8.09E-02 -1.76E-02 8.69E-03 8.33E-02
129 singlet -79.679758 7.62 61423 162.808 5.90E-03 5.50E-02 3.02E-02 1.66E-01 1.77E-01
130 singlet -79.679223 7.63 61540 162.497 2.13E-02 -2.96E-01 -1.54E-02 -1.59E-01 3.37E-01
131 singlet -79.678621 7.65 61672 162.149 3.77E-02 3.62E-01 2.06E-02 2.63E-01 4.48E-01
132 singlet -79.678304 7.65 61742 161.966 9.36E-03 -1.82E-01 9.20E-04 1.28E-01 2.23E-01
133 singlet -79.678113 7.66 61784 161.857 1.91E-02 -1.44E-01 1.01E-01 2.66E-01 3.19E-01
134 singlet -79.677863 7.67 61839 161.713 6.77E-03 1.84E-01 2.90E-03 -4.62E-02 1.89E-01
135 singlet -79.677594 7.67 61898 161.559 7.41E-03 4.29E-02 6.07E-02 -1.84E-01 1.98E-01
136 singlet -79.677454 7.68 61928 161.479 1.48E-02 -2.22E-01 1.30E-01 1.11E-01 2.80E-01
137 singlet -79.677117 7.69 62002 161.286 3.63E-03 3.01E-02 8.16E-02 1.08E-01 1.38E-01
138 singlet -79.676581 7.70 62120 160.981 3.74E-03 -1.36E-01 -2.78E-02 2.41E-02 1.40E-01
139 singlet -79.676424 7.71 62154 160.891 4.46E-03 -4.11E-02 7.67E-02 1.26E-01 1.53E-01
140 singlet -79.675860 7.72 62278 160.571 4.21E-02 2.29E-01 -1.95E-01 -3.63E-01 4.72E-01
141 singlet -79.675218 7.74 62419 160.209 1.50E-02 -2.56E-01 -4.14E-02 1.07E-01 2.81E-01
142 singlet -79.675137 7.74 62437 160.163 2.03E-02 -2.65E-01 -1.79E-01 6.89E-02 3.27E-01
143 singlet -79.674580 7.76 62559 159.850 5.80E-02 -1.92E-01 9.91E-02 5.08E-01 5.52E-01
144 singlet -79.674364 7.76 62606 159.730 4.59E-02 -3.80E-01 -2.76E-01 -1.42E-01 4.91E-01
145 singlet -79.673854 7.78 62718 159.444 3.36E-02 2.86E-01 2.69E-01 -1.47E-01 4.20E-01
146 singlet -79.673602 7.78 62774 159.304 4.57E-03 1.44E-01 -5.39E-02 -1.58E-02 1.54E-01
147 singlet -79.673002 7.80 62905 158.971 1.57E-02 2.28E-01 1.33E-01 -1.11E-01 2.86E-01
148 singlet -79.672759 7.81 62959 158.836 2.70E-03 8.02E-02 -4.59E-03 8.75E-02 1.18E-01
149 singlet -79.672585 7.81 62997 158.739 1.03E-02 -2.29E-01 -9.45E-03 3.80E-02 2.32E-01
150 singlet -79.672260 7.82 63068 158.560 1.49E-02 -2.52E-02 7.91E-02 2.66E-01 2.79E-01
151 singlet -79.671603 7.84 63212 158.199 3.27E-02 2.84E-02 -4.10E-01 -3.32E-02 4.13E-01
152 singlet -79.671331 7.84 63272 158.049 1.31E-02 6.44E-02 1.59E-01 1.97E-01 2.62E-01
153 singlet -79.671126 7.85 63317 157.937 1.29E-02 1.53E-01 1.90E-01 8.46E-02 2.59E-01
154 singlet -79.670785 7.86 63392 157.750 2.11E-02 5.83E-02 -2.94E-01 -1.40E-01 3.31E-01
155 singlet -79.670576 7.87 63438 157.636 1.69E-02 -7.32E-02 -2.25E-02 2.86E-01 2.96E-01
156 singlet -79.670425 7.87 63471 157.554 5.91E-03 -2.18E-02 2.46E-03 1.73E-01 1.75E-01
157 singlet -79.669738 7.89 63622 157.181 3.55E-03 7.53E-03 4.25E-03 -1.35E-01 1.35E-01
158 singlet -79.669633 7.89 63645 157.124 4.85E-03 -5.26E-02 -5.70E-02 1.38E-01 1.58E-01
159 singlet -79.669255 7.90 63728 156.919 1.79E-02 -2.02E-01 9.99E-02 -2.03E-01 3.04E-01
160 singlet -79.668903 7.91 63805 156.729 1.06E-02 -2.13E-01 8.98E-02 3.11E-02 2.33E-01
161 singlet -79.668850 7.91 63817 156.701 1.36E-03 6.23E-02 3.88E-02 -4.05E-02 8.39E-02
162 singlet -79.668720 7.92 63845 156.631 1.54E-02 -2.80E-01 -2.25E-03 2.71E-02 2.82E-01
163 singlet -79.668278 7.93 63942 156.393 2.44E-02 -3.48E-01 -5.27E-02 -3.72E-02 3.54E-01
164 singlet -79.668265 7.93 63945 156.386 4.76E-04 -4.64E-02 1.64E-02 -5.06E-03 4.94E-02
165 singlet -79.667982 7.94 64007 156.234 6.28E-03 1.79E-01 1.54E-02 2.50E-04 1.79E-01
166 singlet -79.667730 7.94 64063 156.099 6.56E-03 3.33E-02 1.27E-01 1.27E-01 1.83E-01
167 singlet -79.666940 7.96 64236 155.678 1.51E-02 -2.07E-01 -1.83E-01 2.93E-02 2.78E-01
168 singlet -79.666857 7.97 64254 155.634 1.18E-02 -1.94E-01 1.23E-01 8.69E-02 2.46E-01
169 singlet -79.666025 7.99 64437 155.193 3.38E-03 7.82E-02 8.94E-02 -5.62E-02 1.31E-01
170 singlet -79.665995 7.99 64443 155.177 5.99E-02 6.42E-02 -4.82E-01 -2.62E-01 5.53E-01
171 singlet -79.665606 8.00 64529 154.972 1.40E-03 -7.13E-02 -2.32E-02 3.95E-02 8.47E-02
172 singlet -79.665312 8.01 64593 154.817 1.59E-01 5.34E-01 -7.20E-01 -8.45E-02 9.00E-01
173 singlet -79.664189 8.04 64840 154.228 8.95E-03 1.24E-01 -1.11E-01 -1.32E-01 2.13E-01
174 singlet -79.663911 8.05 64901 154.084 2.18E-02 -2.87E-01 1.02E-01 -1.33E-01 3.33E-01
175 singlet -79.663676 8.05 64952 153.961 5.45E-03 4.63E-02 -1.59E-01 -6.34E-03 1.66E-01
176 singlet -79.663526 8.06 64985 153.883 1.41E-02 -2.15E-01 1.40E-01 7.25E-02 2.67E-01
177 singlet -79.663383 8.06 65017 153.809 6.41E-02 1.44E-01 5.32E-01 1.41E-01 5.69E-01
178 singlet -79.663328 8.06 65029 153.780 2.14E-02 -1.87E-01 2.08E-01 1.73E-01 3.29E-01
179 singlet -79.662968 8.07 65108 153.594 5.06E-02 -3.64E-01 2.55E-01 2.39E-01 5.05E-01
180 singlet -79.662693 8.08 65168 153.451 9.95E-03 8.20E-02 -4.55E-02 -2.03E-01 2.24E-01
181 singlet -79.662474 8.09 65216 153.338 1.17E-03 3.31E-02 5.54E-02 -4.19E-02 7.70E-02
182 singlet -79.662053 8.10 65308 153.121 4.22E-02 4.06E-01 -1.93E-01 -9.95E-02 4.61E-01
183 singlet -79.661238 8.12 65487 152.703 7.45E-03 -1.87E-01 3.62E-02 -3.04E-02 1.93E-01
184 singlet -79.661188 8.12 65498 152.677 1.30E-02 1.70E-01 -4.66E-02 1.85E-01 2.55E-01
185 singlet -79.660552 8.14 65638 152.352 2.35E-02 -7.58E-02 3.28E-01 -6.89E-02 3.44E-01
186 singlet -79.660484 8.14 65653 152.318 9.31E-03 3.44E-02 -2.04E-01 -6.02E-02 2.16E-01
187 singlet -79.660336 8.14 65685 152.243 1.92E-02 -1.08E-01 2.88E-01 -3.10E-02 3.10E-01
188 singlet -79.659505 8.17 65868 151.821 2.94E-03 -7.69E-02 5.19E-02 -7.82E-02 1.21E-01
189 singlet -79.659326 8.17 65907 151.731 1.11E-02 -1.99E-01 -1.02E-01 -7.50E-02 2.36E-01
190 singlet -79.658864 8.18 66008 151.498 1.41E-02 1.38E-01 2.07E-01 -9.10E-02 2.65E-01
191 singlet -79.658485 8.19 66092 151.307 9.57E-04 -3.73E-02 4.75E-02 3.33E-02 6.90E-02
192 singlet -79.658234 8.20 66147 151.181 6.65E-02 -3.47E-01 4.04E-01 2.17E-01 5.75E-01
193 singlet -79.657920 8.21 66215 151.024 5.19E-03 2.61E-03 -1.44E-01 7.07E-02 1.60E-01
194 singlet -79.657590 8.22 66288 150.859 4.39E-03 3.51E-02 4.30E-03 1.43E-01 1.47E-01
195 singlet -79.657109 8.23 66394 150.619 1.17E-02 -8.69E-02 -3.96E-02 -2.21E-01 2.41E-01
196 singlet -79.656850 8.24 66450 150.490 4.31E-02 1.62E-01 6.55E-02 -4.28E-01 4.62E-01
197 singlet -79.656546 8.25 66517 150.339 7.61E-02 2.33E-01 -4.20E-01 -3.81E-01 6.13E-01
198 singlet -79.656013 8.26 66634 150.075 3.23E-02 -2.09E-01 2.13E-01 2.65E-01 3.99E-01
199 singlet -79.655765 8.27 66688 149.953 1.73E-02 1.31E-01 1.62E-01 -2.05E-01 2.92E-01
200 singlet -79.654987 8.29 66859 149.570 1.02E-02 -5.45E-02 -1.10E-01 -1.87E-01 2.24E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.71Osc. strength : 1.57E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2569 98a -2.3748 42.59
94a -7.2569 99a -2.1400 6.91
94a -7.2569 100a -1.7401 19.03
94a -7.2569 101a -1.6631 11.47
95a -7.2359 98a -2.3748 6.65
95a -7.2359 100a -1.7401 1.38
96a -7.2178 98a -2.3748 6.55
96a -7.2178 100a -1.7401 1.76
97a -7.1343 98a -2.3748 1.5

2 singlet∆E (eV): 3.72Osc. strength : 6.32E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2569 98a -2.3748 10.49
94a -7.2569 100a -1.7401 2.12
95a -7.2359 98a -2.3748 38.57
95a -7.2359 99a -2.1400 10.38
95a -7.2359 100a -1.7401 2.54
95a -7.2359 101a -1.6631 25.14
96a -7.2178 98a -2.3748 3.92
96a -7.2178 99a -2.1400 1.69
96a -7.2178 101a -1.6631 3.71

3 singlet∆E (eV): 4.00Osc. strength : 1.20E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4313 99a -2.1400 1.02
94a -7.2569 98a -2.3748 2.37
95a -7.2359 98a -2.3748 2.14
96a -7.2178 98a -2.3748 8.89
96a -7.2178 99a -2.1400 1.06
97a -7.1343 98a -2.3748 76.12
97a -7.1343 99a -2.1400 2.19
97a -7.1343 100a -1.7401 1.46

4 singlet∆E (eV): 4.06Osc. strength : 1.75E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4313 99a -2.1400 4
95a -7.2359 98a -2.3748 9.87
96a -7.2178 98a -2.3748 67.48
96a -7.2178 99a -2.1400 1.45
96a -7.2178 100a -1.7401 2.2
97a -7.1343 98a -2.3748 9.37

5 singlet∆E (eV): 4.15Osc. strength : 6.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 98a -2.3748 1.9
93a -7.4313 98a -2.3748 10.58
93a -7.4313 100a -1.7401 1.64
94a -7.2569 100a -1.7401 5.68
97a -7.1343 99a -2.1400 71.8
97a -7.1343 101a -1.6631 1.58

6 singlet∆E (eV): 4.18Osc. strength : 4.88E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4313 98a -2.3748 7.32
94a -7.2569 98a -2.3748 10.69
94a -7.2569 99a -2.1400 16.05
94a -7.2569 100a -1.7401 30.98
94a -7.2569 101a -1.6631 4.5
96a -7.2178 99a -2.1400 19.35
96a -7.2178 100a -1.7401 2.83
96a -7.2178 101a -1.6631 1.16
97a -7.1343 99a -2.1400 1.93

7 singlet∆E (eV): 4.20Osc. strength : 1.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2569 99a -2.1400 7.56
94a -7.2569 101a -1.6631 3.96
95a -7.2359 98a -2.3748 7.96
95a -7.2359 99a -2.1400 16.96
95a -7.2359 100a -1.7401 15.33
95a -7.2359 101a -1.6631 26.63
96a -7.2178 99a -2.1400 12.79
96a -7.2178 100a -1.7401 2.48
96a -7.2178 101a -1.6631 3.45

8 singlet∆E (eV): 4.23Osc. strength : 7.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4313 98a -2.3748 6.83
94a -7.2569 98a -2.3748 2.78
94a -7.2569 99a -2.1400 6.1
94a -7.2569 100a -1.7401 5.51
95a -7.2359 99a -2.1400 22.78
95a -7.2359 101a -1.6631 3.79
96a -7.2178 99a -2.1400 37.78
97a -7.1343 98a -2.3748 3.03
97a -7.1343 99a -2.1400 7.03

9 singlet∆E (eV): 4.36Osc. strength : 5.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 98a -2.3748 11.92
93a -7.4313 98a -2.3748 61.57
93a -7.4313 99a -2.1400 3.53
95a -7.2359 99a -2.1400 2.1
96a -7.2178 99a -2.1400 11.82
97a -7.1343 99a -2.1400 6.37

10 singlet∆E (eV): 4.47Osc. strength : 3.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 98a -2.3748 39.24
93a -7.4313 98a -2.3748 5.86
93a -7.4313 99a -2.1400 32.18
94a -7.2569 99a -2.1400 1.83
95a -7.2359 98a -2.3748 1.73
96a -7.2178 98a -2.3748 2
96a -7.2178 99a -2.1400 3.6
97a -7.1343 99a -2.1400 5.69
97a -7.1343 100a -1.7401 1.58
97a -7.1343 101a -1.6631 1.46

11 singlet∆E (eV): 4.50Osc. strength : 5.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 98a -2.3748 33.31
93a -7.4313 99a -2.1400 48.45
94a -7.2569 99a -2.1400 4.65
96a -7.2178 98a -2.3748 1.89
97a -7.1343 98a -2.3748 2.98
97a -7.1343 100a -1.7401 1.9

12 singlet∆E (eV): 4.51Osc. strength : 2.83E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 98a -2.3748 2.04
94a -7.2569 98a -2.3748 4.7
95a -7.2359 98a -2.3748 28.4
95a -7.2359 99a -2.1400 44.82
95a -7.2359 100a -1.7401 2.02
95a -7.2359 101a -1.6631 6.84
96a -7.2178 98a -2.3748 3.21
96a -7.2178 99a -2.1400 4.14

13 singlet∆E (eV): 4.55Osc. strength : 6.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 98a -2.3748 7.16
92a -7.6238 99a -2.1400 1.54
94a -7.2569 98a -2.3748 21.03
94a -7.2569 99a -2.1400 53.23
94a -7.2569 100a -1.7401 6.68
94a -7.2569 101a -1.6631 1.52
95a -7.2359 98a -2.3748 1.31
96a -7.2178 98a -2.3748 1.17
96a -7.2178 99a -2.1400 2.7

14 singlet∆E (eV): 4.66Osc. strength : 7.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 99a -2.1400 81.1
93a -7.4313 99a -2.1400 3.96
97a -7.1343 100a -1.7401 8.06

15 singlet∆E (eV): 4.76Osc. strength : 8.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 99a -2.1400 6.18
93a -7.4313 99a -2.1400 1.41
93a -7.4313 100a -1.7401 1.03
94a -7.2569 100a -1.7401 2.98
95a -7.2359 100a -1.7401 3.42
96a -7.2178 100a -1.7401 14.32
97a -7.1343 100a -1.7401 66.97

16 singlet∆E (eV): 4.82Osc. strength : 4.71E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 99a -2.1400 6.63
93a -7.4313 99a -2.1400 2.56
94a -7.2569 100a -1.7401 1.31
95a -7.2359 100a -1.7401 6.66
96a -7.2178 100a -1.7401 51.39
96a -7.2178 101a -1.6631 1.24
97a -7.1343 100a -1.7401 8.63
97a -7.1343 101a -1.6631 15.62

17 singlet∆E (eV): 4.87Osc. strength : 5.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4313 100a -1.7401 1.07
94a -7.2569 101a -1.6631 1.65
95a -7.2359 100a -1.7401 1.06
95a -7.2359 101a -1.6631 6.67
96a -7.2178 100a -1.7401 7.66
96a -7.2178 101a -1.6631 38.85
97a -7.1343 100a -1.7401 5.1
97a -7.1343 101a -1.6631 34.32

18 singlet∆E (eV): 5.00Osc. strength : 8.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4313 100a -1.7401 20.44
95a -7.2359 101a -1.6631 5.74
96a -7.2178 100a -1.7401 1.45
96a -7.2178 101a -1.6631 36.19
97a -7.1343 101a -1.6631 31.5

19 singlet∆E (eV): 5.05Osc. strength : 4.02E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2569 100a -1.7401 4.41
94a -7.2569 101a -1.6631 1.82
95a -7.2359 100a -1.7401 64.16
95a -7.2359 101a -1.6631 18.57
96a -7.2178 100a -1.7401 6.74
96a -7.2178 101a -1.6631 2.53

20 singlet∆E (eV): 5.09Osc. strength : 2.79E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 100a -1.7401 11.75
93a -7.4313 98a -2.3748 2.6
93a -7.4313 100a -1.7401 57.19
93a -7.4313 101a -1.6631 2.19
94a -7.2569 101a -1.6631 2.9
95a -7.2359 101a -1.6631 1.7
96a -7.2178 100a -1.7401 1.69
96a -7.2178 101a -1.6631 3.99
97a -7.1343 101a -1.6631 8.65

21 singlet∆E (eV): 5.11Osc. strength : 2.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4313 100a -1.7401 2.65
94a -7.2569 100a -1.7401 18.3
94a -7.2569 101a -1.6631 68.46
95a -7.2359 101a -1.6631 2.21
96a -7.2178 101a -1.6631 4.94

22 singlet∆E (eV): 5.18Osc. strength : 1.89E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 100a -1.7401 3.4
93a -7.4313 100a -1.7401 4.37
93a -7.4313 101a -1.6631 84.92

23 singlet∆E (eV): 5.23Osc. strength : 1.09E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6604 98a -2.3748 1.23
92a -7.6238 98a -2.3748 1.2
92a -7.6238 100a -1.7401 78.35
93a -7.4313 100a -1.7401 5.56
93a -7.4313 101a -1.6631 6.46

24 singlet∆E (eV): 5.34Osc. strength : 7.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6604 98a -2.3748 2.89
92a -7.6238 101a -1.6631 92.65

25 singlet∆E (eV): 5.51Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5028 99a -2.1400 1.89
89a -9.4278 98a -2.3748 2.23
89a -9.4278 99a -2.1400 2.52
90a -8.8525 99a -2.1400 1.9
90a -8.8525 101a -1.6631 1.07
91a -8.6604 98a -2.3748 79.15
92a -7.6238 101a -1.6631 2.19
93a -7.4313 101a -1.6631 1.4

26 singlet∆E (eV): 5.58Osc. strength : 7.51E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5028 98a -2.3748 3.01
88a -9.5028 99a -2.1400 6.3
89a -9.4278 98a -2.3748 25.03
89a -9.4278 99a -2.1400 34.07
89a -9.4278 100a -1.7401 6.46
89a -9.4278 101a -1.6631 5.04
90a -8.8525 98a -2.3748 3.83
91a -8.6604 98a -2.3748 5.43
91a -8.6604 99a -2.1400 3.47

27 singlet∆E (eV): 5.61Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5028 98a -2.3748 1.68
88a -9.5028 99a -2.1400 2.39
89a -9.4278 98a -2.3748 1.05
90a -8.8525 98a -2.3748 4.32
93a -7.4313 102a -0.8874 1.41
96a -7.2178 102a -0.8874 4.11
97a -7.1343 102a -0.8874 80.16

28 singlet∆E (eV): 5.61Osc. strength : 1.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5028 98a -2.3748 28.86
88a -9.5028 99a -2.1400 20.84
88a -9.5028 100a -1.7401 10.62
89a -9.4278 98a -2.3748 3.97
89a -9.4278 99a -2.1400 12.42
89a -9.4278 100a -1.7401 1.22
90a -8.8525 98a -2.3748 8.6
96a -7.2178 102a -0.8874 1.22
97a -7.1343 102a -0.8874 7.51

29 singlet∆E (eV): 5.64Osc. strength : 9.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5028 98a -2.3748 2.71
88a -9.5028 99a -2.1400 5.84
89a -9.4278 98a -2.3748 4.79
89a -9.4278 100a -1.7401 1.37
90a -8.8525 98a -2.3748 68
91a -8.6604 98a -2.3748 1.29
91a -8.6604 99a -2.1400 7.54
96a -7.2178 102a -0.8874 1.06

30 singlet∆E (eV): 5.75Osc. strength : 4.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.4278 99a -2.1400 1.03
90a -8.8525 98a -2.3748 1.11
91a -8.6604 99a -2.1400 44.09
92a -7.6238 102a -0.8874 1.6
93a -7.4313 102a -0.8874 5.13
95a -7.2359 102a -0.8874 2.66
96a -7.2178 102a -0.8874 34.72

31 singlet∆E (eV): 5.80Osc. strength : 2.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8525 98a -2.3748 6.49
90a -8.8525 100a -1.7401 1.19
91a -8.6604 99a -2.1400 35.8
93a -7.4313 102a -0.8874 6.88
95a -7.2359 102a -0.8874 3.09
96a -7.2178 102a -0.8874 33.88
97a -7.1343 102a -0.8874 1.71
97a -7.1343 103a -0.4691 1.57

32 singlet∆E (eV): 5.83Osc. strength : 1.07E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8525 99a -2.1400 1.4
92a -7.6238 102a -0.8874 25.67
93a -7.4313 102a -0.8874 22.48
94a -7.2569 102a -0.8874 7.84
95a -7.2359 102a -0.8874 13.53
96a -7.2178 104a -0.1922 2.11
96a -7.2178 110a 0.5113 1.86
97a -7.1343 102a -0.8874 1.43
97a -7.1343 103a -0.4691 5.12
97a -7.1343 104a -0.1922 3.22

33 singlet∆E (eV): 5.85Osc. strength : 5.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 102a -0.8874 1.79
93a -7.4313 102a -0.8874 3.75
94a -7.2569 102a -0.8874 2.54
95a -7.2359 102a -0.8874 77.88
96a -7.2178 102a -0.8874 9.82
97a -7.1343 103a -0.4691 1.33

34 singlet∆E (eV): 5.86Osc. strength : 2.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 102a -0.8874 3.42
93a -7.4313 104a -0.1922 3.97
94a -7.2569 102a -0.8874 3.41
96a -7.2178 102a -0.8874 2.81
96a -7.2178 103a -0.4691 1.94
97a -7.1343 102a -0.8874 1.17
97a -7.1343 103a -0.4691 69.2
97a -7.1343 104a -0.1922 3.49

35 singlet∆E (eV): 5.89Osc. strength : 8.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 102a -0.8874 1.99
93a -7.4313 102a -0.8874 7.07
94a -7.2569 102a -0.8874 82.86
96a -7.2178 102a -0.8874 4.35
97a -7.1343 102a -0.8874 1.29

36 singlet∆E (eV): 5.91Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8525 99a -2.1400 74.81
90a -8.8525 100a -1.7401 1.05
90a -8.8525 101a -1.6631 3.78
91a -8.6604 100a -1.7401 10.95
91a -8.6604 101a -1.6631 1.1

37 singlet∆E (eV): 5.92Osc. strength : 7.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2569 104a -0.1922 6.7
94a -7.2569 105a 0.0325 2.43
95a -7.2359 103a -0.4691 25.45
95a -7.2359 104a -0.1922 16.96
95a -7.2359 105a 0.0325 1.69
95a -7.2359 106a 0.0943 4.32
95a -7.2359 107a 0.2971 2.83
96a -7.2178 103a -0.4691 31.46

38 singlet∆E (eV): 5.93Osc. strength : 5.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4313 103a -0.4691 1.69
93a -7.4313 106a 0.0943 1.42
94a -7.2569 103a -0.4691 4.08
94a -7.2569 106a 0.0943 1.34
95a -7.2359 103a -0.4691 27.96
95a -7.2359 104a -0.1922 5.08
96a -7.2178 103a -0.4691 34.55
96a -7.2178 104a -0.1922 6.03
96a -7.2178 105a 0.0325 1.85
97a -7.1343 104a -0.1922 4.49

39 singlet∆E (eV): 5.93Osc. strength : 6.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2569 103a -0.4691 54.22
94a -7.2569 104a -0.1922 8.38
94a -7.2569 105a 0.0325 6.35
94a -7.2569 106a 0.0943 4.17
95a -7.2359 103a -0.4691 1.21
95a -7.2359 104a -0.1922 3.75
96a -7.2178 103a -0.4691 4.77
97a -7.1343 104a -0.1922 5.44
97a -7.1343 105a 0.0325 1.03

40 singlet∆E (eV): 6.02Osc. strength : 4.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 102a -0.8874 26.73
93a -7.4313 102a -0.8874 30.38
93a -7.4313 103a -0.4691 14.54
94a -7.2569 102a -0.8874 1.1
96a -7.2178 104a -0.1922 2.07
96a -7.2178 106a 0.0943 1.67
97a -7.1343 104a -0.1922 9.5
97a -7.1343 106a 0.0943 1.35

41 singlet∆E (eV): 6.06Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 102a -0.8874 14.17
92a -7.6238 103a -0.4691 1.87
93a -7.4313 102a -0.8874 13.68
93a -7.4313 103a -0.4691 23.49
95a -7.2359 103a -0.4691 1.26
96a -7.2178 103a -0.4691 5.72
96a -7.2178 104a -0.1922 5.03
96a -7.2178 106a 0.0943 4.03
97a -7.1343 103a -0.4691 2
97a -7.1343 104a -0.1922 10.89

42 singlet∆E (eV): 6.14Osc. strength : 4.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5028 98a -2.3748 9
88a -9.5028 99a -2.1400 5.04
88a -9.5028 101a -1.6631 1.98
89a -9.4278 98a -2.3748 48.7
89a -9.4278 99a -2.1400 13.92
89a -9.4278 100a -1.7401 3.1
89a -9.4278 101a -1.6631 7.67
90a -8.8525 100a -1.7401 1.67
90a -8.8525 101a -1.6631 1.07
91a -8.6604 100a -1.7401 1.94

43 singlet∆E (eV): 6.19Osc. strength : 5.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5028 98a -2.3748 33.61
88a -9.5028 99a -2.1400 15.96
88a -9.5028 100a -1.7401 6.66
88a -9.5028 101a -1.6631 2.26
89a -9.4278 98a -2.3748 4.5
89a -9.4278 99a -2.1400 3.72
89a -9.4278 100a -1.7401 2.48
90a -8.8525 100a -1.7401 4.51
91a -8.6604 100a -1.7401 11.61
91a -8.6604 101a -1.6631 9.06

44 singlet∆E (eV): 6.27Osc. strength : 2.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5028 98a -2.3748 11.87
88a -9.5028 99a -2.1400 3.01
88a -9.5028 100a -1.7401 1.39
89a -9.4278 99a -2.1400 1.48
91a -8.6604 100a -1.7401 13.16
91a -8.6604 101a -1.6631 25.88
92a -7.6238 103a -0.4691 6.75
93a -7.4313 103a -0.4691 8.68
97a -7.1343 103a -0.4691 2.24
97a -7.1343 104a -0.1922 9.47

45 singlet∆E (eV): 6.28Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5028 98a -2.3748 1.77
88a -9.5028 99a -2.1400 1.11
89a -9.4278 98a -2.3748 1.29
90a -8.8525 99a -2.1400 1.04
91a -8.6604 100a -1.7401 14.49
93a -7.4313 103a -0.4691 1.79
93a -7.4313 107a 0.2971 3.71
94a -7.2569 104a -0.1922 1.04
95a -7.2359 104a -0.1922 2.19
95a -7.2359 107a 0.2971 2.06

46 singlet∆E (eV): 6.30Osc. strength : 5.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8525 100a -1.7401 1.13
90a -8.8525 101a -1.6631 1.08
91a -8.6604 100a -1.7401 15.42
91a -8.6604 101a -1.6631 2.94
92a -7.6238 103a -0.4691 18.02
92a -7.6238 104a -0.1922 1.13
92a -7.6238 106a 0.0943 1.28
92a -7.6238 107a 0.2971 1.64
93a -7.4313 103a -0.4691 12.49
93a -7.4313 104a -0.1922 1.03

47 singlet∆E (eV): 6.32Osc. strength : 1.79E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.5636 98a -2.3748 1.04
88a -9.5028 98a -2.3748 1.14
89a -9.4278 98a -2.3748 3.04
90a -8.8525 99a -2.1400 3.46
90a -8.8525 100a -1.7401 3.79
90a -8.8525 101a -1.6631 2.96
91a -8.6604 100a -1.7401 22.89
91a -8.6604 101a -1.6631 40.75
92a -7.6238 103a -0.4691 2.57
93a -7.4313 103a -0.4691 2.58

48 singlet∆E (eV): 6.35Osc. strength : 8.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 103a -0.4691 20.09
92a -7.6238 106a 0.0943 2.5
93a -7.4313 104a -0.1922 1.05
93a -7.4313 105a 0.0325 1.28
93a -7.4313 107a 0.2971 3.22
94a -7.2569 103a -0.4691 1.06
95a -7.2359 104a -0.1922 1.51
96a -7.2178 104a -0.1922 9.84
96a -7.2178 106a 0.0943 7.64
96a -7.2178 107a 0.2971 4.21

49 singlet∆E (eV): 6.41Osc. strength : 5.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5028 98a -2.3748 1.42
89a -9.4278 99a -2.1400 1.4
90a -8.8525 100a -1.7401 42.04
90a -8.8525 101a -1.6631 1.26
91a -8.6604 101a -1.6631 7.13
93a -7.4313 104a -0.1922 1.57
94a -7.2569 104a -0.1922 1.35
95a -7.2359 103a -0.4691 10.14
95a -7.2359 104a -0.1922 6.96
96a -7.2178 103a -0.4691 4.05

50 singlet∆E (eV): 6.42Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8525 100a -1.7401 24.89
91a -8.6604 101a -1.6631 1.26
94a -7.2569 103a -0.4691 6.15
94a -7.2569 104a -0.1922 1.18
95a -7.2359 103a -0.4691 22.54
95a -7.2359 104a -0.1922 23.49
95a -7.2359 106a 0.0943 1.7
95a -7.2359 107a 0.2971 1.73
95a -7.2359 109a 0.4815 1.15
96a -7.2178 103a -0.4691 1.99

51 singlet∆E (eV): 6.43Osc. strength : 6.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8525 100a -1.7401 3.41
93a -7.4313 103a -0.4691 1.63
93a -7.4313 104a -0.1922 10.85
93a -7.4313 105a 0.0325 3.65
93a -7.4313 106a 0.0943 1.91
94a -7.2569 103a -0.4691 1.14
94a -7.2569 105a 0.0325 1.98
95a -7.2359 103a -0.4691 5.32
95a -7.2359 104a -0.1922 2.24
95a -7.2359 105a 0.0325 2.38

52 singlet∆E (eV): 6.45Osc. strength : 6.55E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 103a -0.4691 7.24
92a -7.6238 104a -0.1922 1.08
92a -7.6238 107a 0.2971 1.45
93a -7.4313 103a -0.4691 10.82
93a -7.4313 109a 0.4815 1.23
94a -7.2569 103a -0.4691 3.27
94a -7.2569 104a -0.1922 4.49
95a -7.2359 104a -0.1922 8.83
96a -7.2178 103a -0.4691 1
96a -7.2178 104a -0.1922 31.2

53 singlet∆E (eV): 6.47Osc. strength : 3.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.4278 99a -2.1400 3.07
89a -9.4278 101a -1.6631 3.11
90a -8.8525 100a -1.7401 3.19
90a -8.8525 101a -1.6631 13.94
94a -7.2569 103a -0.4691 17.71
94a -7.2569 104a -0.1922 12.95
94a -7.2569 105a 0.0325 10.15
94a -7.2569 106a 0.0943 5.28
94a -7.2569 108a 0.3928 1.64
94a -7.2569 109a 0.4815 1.49

54 singlet∆E (eV): 6.49Osc. strength : 1.52E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5028 100a -1.7401 8.48
89a -9.4278 98a -2.3748 1.24
89a -9.4278 99a -2.1400 13.67
89a -9.4278 100a -1.7401 3.7
89a -9.4278 101a -1.6631 21.3
90a -8.8525 99a -2.1400 1.42
90a -8.8525 100a -1.7401 3.47
90a -8.8525 101a -1.6631 16.9
94a -7.2569 103a -0.4691 5.52
94a -7.2569 104a -0.1922 7.68

55 singlet∆E (eV): 6.50Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5028 99a -2.1400 1.18
89a -9.4278 99a -2.1400 1.14
89a -9.4278 100a -1.7401 1.9
89a -9.4278 101a -1.6631 3.06
92a -7.6238 103a -0.4691 4
92a -7.6238 104a -0.1922 1.12
92a -7.6238 105a 0.0325 1.82
92a -7.6238 107a 0.2971 14.55
93a -7.4313 103a -0.4691 5
93a -7.4313 104a -0.1922 10.02

56 singlet∆E (eV): 6.52Osc. strength : 1.29E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5028 100a -1.7401 8.25
89a -9.4278 99a -2.1400 7.33
89a -9.4278 100a -1.7401 1.63
89a -9.4278 101a -1.6631 16.22
90a -8.8525 99a -2.1400 2.04
90a -8.8525 101a -1.6631 43
92a -7.6238 107a 0.2971 2.04
94a -7.2569 104a -0.1922 1.52
95a -7.2359 104a -0.1922 1.1
96a -7.2178 104a -0.1922 1.92

57 singlet∆E (eV): 6.53Osc. strength : 3.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5028 99a -2.1400 32.24
88a -9.5028 100a -1.7401 31.04
88a -9.5028 101a -1.6631 9.68
89a -9.4278 100a -1.7401 20.43

58 singlet∆E (eV): 6.54Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8525 101a -1.6631 1.57
92a -7.6238 103a -0.4691 16.05
92a -7.6238 104a -0.1922 2.84
92a -7.6238 105a 0.0325 3.3
92a -7.6238 106a 0.0943 8.17
92a -7.6238 107a 0.2971 15.04
92a -7.6238 108a 0.3928 2.31
92a -7.6238 116a 0.9629 1.59
93a -7.4313 103a -0.4691 4.63
93a -7.4313 105a 0.0325 2.93

59 singlet∆E (eV): 6.57Osc. strength : 2.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4313 103a -0.4691 2.6
93a -7.4313 104a -0.1922 2.1
93a -7.4313 105a 0.0325 1.22
94a -7.2569 104a -0.1922 16.24
94a -7.2569 105a 0.0325 9.08
94a -7.2569 108a 0.3928 1.85
95a -7.2359 106a 0.0943 1.93
96a -7.2178 103a -0.4691 1.53
96a -7.2178 104a -0.1922 1.78
96a -7.2178 105a 0.0325 9.01

60 singlet∆E (eV): 6.59Osc. strength : 7.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8525 101a -1.6631 1.58
93a -7.4313 103a -0.4691 1.04
94a -7.2569 104a -0.1922 19.11
94a -7.2569 105a 0.0325 24.82
94a -7.2569 106a 0.0943 4.7
94a -7.2569 108a 0.3928 1.88
94a -7.2569 109a 0.4815 1.05
94a -7.2569 112a 0.7136 1.13
95a -7.2359 104a -0.1922 1.03
95a -7.2359 105a 0.0325 5.14

61 singlet∆E (eV): 6.62Osc. strength : 5.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 103a -0.4691 2.2
92a -7.6238 107a 0.2971 1.29
92a -7.6238 110a 0.5113 1.1
93a -7.4313 104a -0.1922 43.48
93a -7.4313 105a 0.0325 8.25
94a -7.2569 105a 0.0325 1.91
95a -7.2359 108a 0.3928 1.67
96a -7.2178 105a 0.0325 2.48
96a -7.2178 107a 0.2971 1.54
96a -7.2178 108a 0.3928 1.28

62 singlet∆E (eV): 6.63Osc. strength : 5.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8525 101a -1.6631 2.31
93a -7.4313 104a -0.1922 1.63
94a -7.2569 104a -0.1922 1.41
94a -7.2569 105a 0.0325 2.15
95a -7.2359 104a -0.1922 8.73
95a -7.2359 105a 0.0325 26.93
95a -7.2359 106a 0.0943 11.01
95a -7.2359 107a 0.2971 12.97
95a -7.2359 108a 0.3928 6.04
95a -7.2359 111a 0.6699 3.71

63 singlet∆E (eV): 6.66Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 104a -0.1922 2.59
93a -7.4313 103a -0.4691 1.09
93a -7.4313 104a -0.1922 2.75
93a -7.4313 106a 0.0943 1.9
93a -7.4313 107a 0.2971 2.2
94a -7.2569 104a -0.1922 1.06
95a -7.2359 104a -0.1922 1.76
95a -7.2359 105a 0.0325 1.16
95a -7.2359 106a 0.0943 1.17
96a -7.2178 104a -0.1922 1.92

64 singlet∆E (eV): 6.71Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 104a -0.1922 8.83
92a -7.6238 105a 0.0325 3.02
93a -7.4313 106a 0.0943 1.2
93a -7.4313 110a 0.5113 1.17
93a -7.4313 113a 0.7560 1.19
94a -7.2569 106a 0.0943 1.61
94a -7.2569 108a 0.3928 3.9
94a -7.2569 109a 0.4815 1.94
94a -7.2569 111a 0.6699 1.49
94a -7.2569 112a 0.7136 23.42

65 singlet∆E (eV): 6.71Osc. strength : 3.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2569 104a -0.1922 2.3
94a -7.2569 110a 0.5113 1.12
94a -7.2569 112a 0.7136 20.25
94a -7.2569 113a 0.7560 2.34
95a -7.2359 104a -0.1922 1.69
95a -7.2359 106a 0.0943 6.3
95a -7.2359 108a 0.3928 1.66
95a -7.2359 111a 0.6699 18.84
95a -7.2359 113a 0.7560 18.18
96a -7.2178 111a 0.6699 2.86

66 singlet∆E (eV): 6.71Osc. strength : 2.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 104a -0.1922 2.1
92a -7.6238 105a 0.0325 1.44
93a -7.4313 104a -0.1922 1.39
93a -7.4313 105a 0.0325 1.24
93a -7.4313 110a 0.5113 1.07
93a -7.4313 113a 0.7560 1.28
94a -7.2569 106a 0.0943 2.62
94a -7.2569 111a 0.6699 1.37
94a -7.2569 112a 0.7136 17.27
95a -7.2359 104a -0.1922 1.66

67 singlet∆E (eV): 6.74Osc. strength : 2.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 103a -0.4691 1.05
92a -7.6238 104a -0.1922 25.23
92a -7.6238 105a 0.0325 1.26
92a -7.6238 110a 0.5113 1.66
93a -7.4313 104a -0.1922 3
93a -7.4313 105a 0.0325 14.23
93a -7.4313 106a 0.0943 1.81
94a -7.2569 106a 0.0943 1.17
94a -7.2569 112a 0.7136 3.86
96a -7.2178 106a 0.0943 5.34

68 singlet∆E (eV): 6.76Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 104a -0.1922 17.5
92a -7.6238 105a 0.0325 2.8
92a -7.6238 106a 0.0943 1.02
93a -7.4313 106a 0.0943 7.92
93a -7.4313 107a 0.2971 1.67
93a -7.4313 108a 0.3928 3.32
93a -7.4313 109a 0.4815 1.99
93a -7.4313 111a 0.6699 2.06
93a -7.4313 112a 0.7136 2.68
95a -7.2359 106a 0.0943 1.36

69 singlet∆E (eV): 6.78Osc. strength : 3.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 104a -0.1922 1.82
94a -7.2569 105a 0.0325 4.32
95a -7.2359 104a -0.1922 2.57
95a -7.2359 105a 0.0325 23.47
95a -7.2359 106a 0.0943 31
95a -7.2359 107a 0.2971 3.79
95a -7.2359 108a 0.3928 5.01
95a -7.2359 110a 0.5113 1.45
95a -7.2359 111a 0.6699 3.01
95a -7.2359 113a 0.7560 1.13

70 singlet∆E (eV): 6.79Osc. strength : 3.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 104a -0.1922 4.22
93a -7.4313 104a -0.1922 1.7
93a -7.4313 105a 0.0325 1.8
93a -7.4313 106a 0.0943 1.18
93a -7.4313 112a 0.7136 2.3
94a -7.2569 104a -0.1922 1.25
94a -7.2569 105a 0.0325 8.04
94a -7.2569 106a 0.0943 39.06
94a -7.2569 109a 0.4815 1.62
94a -7.2569 110a 0.5113 3.25

71 singlet∆E (eV): 6.80Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 104a -0.1922 3.78
92a -7.6238 106a 0.0943 1.12
93a -7.4313 105a 0.0325 16.67
93a -7.4313 106a 0.0943 5.21
93a -7.4313 112a 0.7136 3.35
94a -7.2569 105a 0.0325 2.69
94a -7.2569 106a 0.0943 11.95
94a -7.2569 110a 0.5113 1.23
94a -7.2569 112a 0.7136 1.53
95a -7.2359 105a 0.0325 4.13

72 singlet∆E (eV): 6.82Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 103a -0.4691 1.55
93a -7.4313 105a 0.0325 3.83
93a -7.4313 106a 0.0943 23.98
93a -7.4313 111a 0.6699 1.3
93a -7.4313 112a 0.7136 2.35
95a -7.2359 105a 0.0325 1.43
96a -7.2178 105a 0.0325 2.96
96a -7.2178 106a 0.0943 4.51
96a -7.2178 107a 0.2971 1.74
96a -7.2178 108a 0.3928 4.39

73 singlet∆E (eV): 6.87Osc. strength : 5.99E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 104a -0.1922 1.07
92a -7.6238 106a 0.0943 1.05
93a -7.4313 105a 0.0325 4.26
93a -7.4313 107a 0.2971 2.32
93a -7.4313 109a 0.4815 1.05
95a -7.2359 107a 0.2971 1.61
95a -7.2359 108a 0.3928 3.36
96a -7.2178 107a 0.2971 11.1
96a -7.2178 108a 0.3928 18.78
96a -7.2178 109a 0.4815 4.25

74 singlet∆E (eV): 6.91Osc. strength : 5.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 103a -0.4691 3.5
92a -7.6238 106a 0.0943 7.58
92a -7.6238 107a 0.2971 1.81
92a -7.6238 108a 0.3928 1.7
93a -7.4313 104a -0.1922 1.88
93a -7.4313 106a 0.0943 8.9
93a -7.4313 111a 0.6699 1.9
93a -7.4313 112a 0.7136 1.89
93a -7.4313 113a 0.7560 2.51
96a -7.2178 108a 0.3928 1.13

75 singlet∆E (eV): 6.94Osc. strength : 5.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 103a -0.4691 3.57
92a -7.6238 104a -0.1922 9.15
92a -7.6238 105a 0.0325 2.6
92a -7.6238 106a 0.0943 13.71
92a -7.6238 107a 0.2971 3.8
92a -7.6238 108a 0.3928 2.6
92a -7.6238 115a 0.9111 1.03
92a -7.6238 116a 0.9629 1.18
93a -7.4313 105a 0.0325 13.39
93a -7.4313 106a 0.0943 1.35

76 singlet∆E (eV): 6.95Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 105a 0.0325 7.81
92a -7.6238 106a 0.0943 8.25
93a -7.4313 105a 0.0325 1.53
93a -7.4313 106a 0.0943 1.6
95a -7.2359 105a 0.0325 5.98
95a -7.2359 106a 0.0943 1.73
95a -7.2359 108a 0.3928 2.9
95a -7.2359 109a 0.4815 8.77
95a -7.2359 110a 0.5113 8.5
95a -7.2359 111a 0.6699 1.32

77 singlet∆E (eV): 6.97Osc. strength : 8.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 105a 0.0325 5.8
92a -7.6238 106a 0.0943 7.21
93a -7.4313 112a 0.7136 1.26
95a -7.2359 105a 0.0325 1.97
95a -7.2359 106a 0.0943 3.58
95a -7.2359 107a 0.2971 1.66
95a -7.2359 108a 0.3928 17.56
95a -7.2359 109a 0.4815 4.02
95a -7.2359 110a 0.5113 10.05
95a -7.2359 111a 0.6699 1.32

78 singlet∆E (eV): 6.98Osc. strength : 1.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 105a 0.0325 1.81
92a -7.6238 106a 0.0943 3.44
93a -7.4313 106a 0.0943 1.48
93a -7.4313 109a 0.4815 1.19
93a -7.4313 112a 0.7136 2.31
95a -7.2359 108a 0.3928 2.73
95a -7.2359 109a 0.4815 4.65
95a -7.2359 112a 0.7136 1.42
96a -7.2178 108a 0.3928 2.6
96a -7.2178 109a 0.4815 9.33

79 singlet∆E (eV): 6.99Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0936 98a -2.3748 60.15
88a -9.5028 100a -1.7401 5.93
89a -9.4278 100a -1.7401 16.36
89a -9.4278 101a -1.6631 9.78
91a -8.6604 102a -0.8874 1.45

80 singlet∆E (eV): 7.00Osc. strength : 1.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0936 98a -2.3748 28.9
88a -9.5028 100a -1.7401 11.36
88a -9.5028 101a -1.6631 1.95
89a -9.4278 100a -1.7401 31.24
89a -9.4278 101a -1.6631 19.26
91a -8.6604 102a -0.8874 2.04

81 singlet∆E (eV): 7.01Osc. strength : 4.91E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0936 98a -2.3748 1.15
91a -8.6604 102a -0.8874 20.91
93a -7.4313 105a 0.0325 1.82
93a -7.4313 106a 0.0943 1.17
94a -7.2569 105a 0.0325 1.81
94a -7.2569 106a 0.0943 3.19
94a -7.2569 108a 0.3928 2.04
94a -7.2569 109a 0.4815 9.07
94a -7.2569 112a 0.7136 1.32
94a -7.2569 116a 0.9629 1.13

82 singlet∆E (eV): 7.02Osc. strength : 2.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0936 98a -2.3748 4.18
91a -8.6604 102a -0.8874 24.93
92a -7.6238 104a -0.1922 1.1
92a -7.6238 105a 0.0325 1.77
92a -7.6238 106a 0.0943 4.67
94a -7.2569 105a 0.0325 2.15
94a -7.2569 106a 0.0943 3.01
94a -7.2569 108a 0.3928 4.09
94a -7.2569 109a 0.4815 18.22
94a -7.2569 110a 0.5113 2.1

83 singlet∆E (eV): 7.03Osc. strength : 4.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8525 102a -0.8874 1.43
91a -8.6604 102a -0.8874 37.51
92a -7.6238 105a 0.0325 7.16
92a -7.6238 106a 0.0943 4.27
93a -7.4313 105a 0.0325 1.25
93a -7.4313 106a 0.0943 4.54
93a -7.4313 108a 0.3928 1.18
93a -7.4313 109a 0.4815 1.22
96a -7.2178 111a 0.6699 2.2
96a -7.2178 113a 0.7560 1.7

84 singlet∆E (eV): 7.04Osc. strength : 1.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6604 102a -0.8874 1.56
92a -7.6238 106a 0.0943 5.11
93a -7.4313 106a 0.0943 4.39
94a -7.2569 108a 0.3928 1.47
94a -7.2569 109a 0.4815 10.51
95a -7.2359 105a 0.0325 4.17
95a -7.2359 106a 0.0943 8.71
95a -7.2359 107a 0.2971 12.41
95a -7.2359 109a 0.4815 3.58
95a -7.2359 114a 0.8197 1.92

85 singlet∆E (eV): 7.04Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 105a 0.0325 4.51
92a -7.6238 106a 0.0943 3.92
93a -7.4313 106a 0.0943 2.03
93a -7.4313 109a 0.4815 1.56
94a -7.2569 106a 0.0943 3.19
94a -7.2569 107a 0.2971 2.16
94a -7.2569 109a 0.4815 6.59
95a -7.2359 105a 0.0325 4.66
95a -7.2359 106a 0.0943 9.48
95a -7.2359 107a 0.2971 29.59

86 singlet∆E (eV): 7.05Osc. strength : 4.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6604 102a -0.8874 2.23
92a -7.6238 104a -0.1922 2.36
92a -7.6238 105a 0.0325 32.51
92a -7.6238 106a 0.0943 3.36
92a -7.6238 107a 0.2971 2.74
93a -7.4313 105a 0.0325 4.58
93a -7.4313 106a 0.0943 1.43
94a -7.2569 107a 0.2971 1.69
95a -7.2359 107a 0.2971 5.05
95a -7.2359 108a 0.3928 3.07

87 singlet∆E (eV): 7.08Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5028 101a -1.6631 1.23
93a -7.4313 108a 0.3928 1.3
93a -7.4313 109a 0.4815 1.14
94a -7.2569 105a 0.0325 1.19
94a -7.2569 109a 0.4815 2.94
95a -7.2359 104a -0.1922 1.55
95a -7.2359 105a 0.0325 2.95
95a -7.2359 107a 0.2971 1.73
95a -7.2359 108a 0.3928 29.68
95a -7.2359 109a 0.4815 22.01

88 singlet∆E (eV): 7.08Osc. strength : 4.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5028 100a -1.7401 4.4
88a -9.5028 101a -1.6631 41.32
89a -9.4278 100a -1.7401 2.54
89a -9.4278 101a -1.6631 4.25
93a -7.4313 107a 0.2971 1.2
93a -7.4313 108a 0.3928 1.84
94a -7.2569 108a 0.3928 1.16
95a -7.2359 109a 0.4815 9.1
95a -7.2359 110a 0.5113 4.27
96a -7.2178 107a 0.2971 1.42

89 singlet∆E (eV): 7.09Osc. strength : 4.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5028 100a -1.7401 3.95
88a -9.5028 101a -1.6631 34.47
89a -9.4278 100a -1.7401 1.41
89a -9.4278 101a -1.6631 4.17
93a -7.4313 107a 0.2971 1.8
93a -7.4313 108a 0.3928 2.89
93a -7.4313 109a 0.4815 1.24
94a -7.2569 108a 0.3928 2.46
95a -7.2359 109a 0.4815 5.89
95a -7.2359 110a 0.5113 4.08

90 singlet∆E (eV): 7.10Osc. strength : 5.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 105a 0.0325 3.2
94a -7.2569 104a -0.1922 1.13
94a -7.2569 105a 0.0325 4.06
94a -7.2569 107a 0.2971 26.84
94a -7.2569 108a 0.3928 24.39
94a -7.2569 109a 0.4815 10.8
94a -7.2569 110a 0.5113 11.81
94a -7.2569 114a 0.8197 1.17
95a -7.2359 110a 0.5113 1.14
96a -7.2178 107a 0.2971 1.34

91 singlet∆E (eV): 7.14Osc. strength : 2.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0936 102a -0.8874 1.81
90a -8.8525 102a -0.8874 75.08
91a -8.6604 102a -0.8874 1.42
93a -7.4313 108a 0.3928 2.6
96a -7.2178 108a 0.3928 2.17
97a -7.1343 111a 0.6699 1.53
97a -7.1343 113a 0.7560 1.04

92 singlet∆E (eV): 7.16Osc. strength : 2.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8525 102a -0.8874 1.95
92a -7.6238 105a 0.0325 2.18
92a -7.6238 106a 0.0943 2.2
93a -7.4313 105a 0.0325 1.48
93a -7.4313 107a 0.2971 19.9
93a -7.4313 108a 0.3928 1.91
93a -7.4313 109a 0.4815 1.99
94a -7.2569 107a 0.2971 16.78
94a -7.2569 108a 0.3928 2.49
94a -7.2569 109a 0.4815 1.28

93 singlet∆E (eV): 7.16Osc. strength : 2.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 105a 0.0325 1.1
92a -7.6238 107a 0.2971 1
93a -7.4313 107a 0.2971 2.71
94a -7.2569 105a 0.0325 1.1
94a -7.2569 107a 0.2971 39.49
94a -7.2569 108a 0.3928 9.8
94a -7.2569 109a 0.4815 5.51
94a -7.2569 110a 0.5113 1.45
94a -7.2569 111a 0.6699 1.83
94a -7.2569 112a 0.7136 1.93

94 singlet∆E (eV): 7.17Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8525 102a -0.8874 13.09
92a -7.6238 105a 0.0325 1.72
92a -7.6238 106a 0.0943 2.4
92a -7.6238 107a 0.2971 1.01
92a -7.6238 108a 0.3928 1.02
93a -7.4313 105a 0.0325 2.67
93a -7.4313 108a 0.3928 9.77
93a -7.4313 109a 0.4815 6.41
93a -7.4313 110a 0.5113 4.46
93a -7.4313 113a 0.7560 1.1

95 singlet∆E (eV): 7.18Osc. strength : 6.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0936 99a -2.1400 11.17
91a -8.6604 102a -0.8874 1.64
92a -7.6238 102a -0.8874 1.31
92a -7.6238 106a 0.0943 2.42
93a -7.4313 106a 0.0943 2.57
93a -7.4313 107a 0.2971 1.78
93a -7.4313 108a 0.3928 1.74
93a -7.4313 109a 0.4815 5.98
93a -7.4313 110a 0.5113 1.47
96a -7.2178 109a 0.4815 1.21

96 singlet∆E (eV): 7.20Osc. strength : 8.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0936 99a -2.1400 3.29
92a -7.6238 107a 0.2971 2.05
93a -7.4313 106a 0.0943 1.2
93a -7.4313 107a 0.2971 5.7
93a -7.4313 108a 0.3928 1.19
93a -7.4313 109a 0.4815 11.47
93a -7.4313 110a 0.5113 4.08
94a -7.2569 108a 0.3928 1.14
94a -7.2569 110a 0.5113 1.52
95a -7.2359 109a 0.4815 1.04

97 singlet∆E (eV): 7.21Osc. strength : 2.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0936 99a -2.1400 81.3
93a -7.4313 109a 0.4815 2.25
96a -7.2178 110a 0.5113 2.12
97a -7.1343 110a 0.5113 1.28
97a -7.1343 111a 0.6699 1.99
97a -7.1343 113a 0.7560 1.55

98 singlet∆E (eV): 7.22Osc. strength : 9.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 108a 0.3928 2.27
92a -7.6238 109a 0.4815 1.01
93a -7.4313 107a 0.2971 1.9
93a -7.4313 108a 0.3928 6.01
93a -7.4313 109a 0.4815 8.04
93a -7.4313 110a 0.5113 1.12
94a -7.2569 108a 0.3928 1.76
94a -7.2569 109a 0.4815 1.54
94a -7.2569 110a 0.5113 7.47
94a -7.2569 111a 0.6699 6.12

99 singlet∆E (eV): 7.24Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 107a 0.2971 3.76
92a -7.6238 108a 0.3928 4.99
92a -7.6238 109a 0.4815 2.9
93a -7.4313 108a 0.3928 16.37
93a -7.4313 114a 0.8197 1.94
94a -7.2569 107a 0.2971 1.42
94a -7.2569 108a 0.3928 2.42
94a -7.2569 110a 0.5113 12.08
94a -7.2569 111a 0.6699 8.29
94a -7.2569 113a 0.7560 10.63

100 singlet∆E (eV): 7.25Osc. strength : 6.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2569 108a 0.3928 2.2
94a -7.2569 109a 0.4815 1.18
94a -7.2569 114a 0.8197 1.07
95a -7.2359 108a 0.3928 6.02
95a -7.2359 109a 0.4815 13.87
95a -7.2359 110a 0.5113 36.95
95a -7.2359 114a 0.8197 19.34
96a -7.2178 109a 0.4815 1.51
96a -7.2178 110a 0.5113 2.48
96a -7.2178 114a 0.8197 1.77

101 singlet∆E (eV): 7.26Osc. strength : 2.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 107a 0.2971 1.27
92a -7.6238 108a 0.3928 4.18
92a -7.6238 109a 0.4815 2.95
93a -7.4313 110a 0.5113 1.72
94a -7.2569 106a 0.0943 4.51
94a -7.2569 108a 0.3928 15.26
94a -7.2569 110a 0.5113 28.58
94a -7.2569 111a 0.6699 6.79
94a -7.2569 113a 0.7560 4.2
94a -7.2569 115a 0.9111 1.42

102 singlet∆E (eV): 7.27Osc. strength : 2.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 107a 0.2971 4
92a -7.6238 109a 0.4815 1.79
93a -7.4313 107a 0.2971 11.17
93a -7.4313 108a 0.3928 4.76
93a -7.4313 109a 0.4815 1.25
93a -7.4313 110a 0.5113 8.45
93a -7.4313 111a 0.6699 1.41
93a -7.4313 113a 0.7560 2.34
94a -7.2569 108a 0.3928 1.46
94a -7.2569 111a 0.6699 5.87

103 singlet∆E (eV): 7.28Osc. strength : 7.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 108a 0.3928 5.86
92a -7.6238 109a 0.4815 3.82
92a -7.6238 111a 0.6699 1.33
92a -7.6238 116a 0.9629 1.07
93a -7.4313 108a 0.3928 11.04
93a -7.4313 109a 0.4815 12.88
93a -7.4313 110a 0.5113 3.95
94a -7.2569 108a 0.3928 2.19
94a -7.2569 110a 0.5113 6.15
96a -7.2178 108a 0.3928 1.55

104 singlet∆E (eV): 7.30Osc. strength : 3.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 108a 0.3928 20.43
92a -7.6238 109a 0.4815 6.19
93a -7.4313 107a 0.2971 3.86
93a -7.4313 108a 0.3928 3.25
93a -7.4313 109a 0.4815 1.32
93a -7.4313 110a 0.5113 16.57
93a -7.4313 116a 0.9629 1.74
94a -7.2569 108a 0.3928 1.43
94a -7.2569 111a 0.6699 1.94
94a -7.2569 113a 0.7560 1.38

105 singlet∆E (eV): 7.32Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 104a -0.1922 1.19
92a -7.6238 107a 0.2971 9.29
92a -7.6238 108a 0.3928 2.65
92a -7.6238 110a 0.5113 2.78
93a -7.4313 107a 0.2971 4.7
93a -7.4313 110a 0.5113 15.26
93a -7.4313 111a 0.6699 1
93a -7.4313 113a 0.7560 1.12
96a -7.2178 111a 0.6699 2.53
96a -7.2178 114a 0.8197 6.31

106 singlet∆E (eV): 7.35Osc. strength : 2.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6604 103a -0.4691 9.98
92a -7.6238 107a 0.2971 2.43
92a -7.6238 108a 0.3928 4.27
92a -7.6238 110a 0.5113 5.62
93a -7.4313 108a 0.3928 2.86
93a -7.4313 109a 0.4815 2.01
93a -7.4313 110a 0.5113 9.76
93a -7.4313 111a 0.6699 1.26
93a -7.4313 116a 0.9629 2.74
95a -7.2359 111a 0.6699 1.29

107 singlet∆E (eV): 7.36Osc. strength : 2.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8525 104a -0.1922 1.27
91a -8.6604 103a -0.4691 45.27
92a -7.6238 107a 0.2971 1.16
94a -7.2569 110a 0.5113 1.02
94a -7.2569 114a 0.8197 1.23
95a -7.2359 107a 0.2971 1.8
95a -7.2359 109a 0.4815 1.22
95a -7.2359 110a 0.5113 6.91
95a -7.2359 111a 0.6699 2.18
95a -7.2359 113a 0.7560 2.34

108 singlet∆E (eV): 7.36Osc. strength : 5.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6604 103a -0.4691 29.45
92a -7.6238 110a 0.5113 1.14
95a -7.2359 107a 0.2971 2.83
95a -7.2359 109a 0.4815 1.43
95a -7.2359 110a 0.5113 9.22
95a -7.2359 111a 0.6699 1.08
95a -7.2359 113a 0.7560 2.97
95a -7.2359 114a 0.8197 23.09
95a -7.2359 115a 0.9111 1.33
96a -7.2178 110a 0.5113 1.14

109 singlet∆E (eV): 7.39Osc. strength : 7.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 108a 0.3928 1.56
92a -7.6238 110a 0.5113 2.11
92a -7.6238 114a 0.8197 1.6
93a -7.4313 109a 0.4815 4
93a -7.4313 110a 0.5113 1.23
93a -7.4313 114a 0.8197 4.33
94a -7.2569 111a 0.6699 2.28
95a -7.2359 117a 1.0674 1.21
96a -7.2178 111a 0.6699 4.93
96a -7.2178 112a 0.7136 3.66

110 singlet∆E (eV): 7.41Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.5636 98a -2.3748 1.85
92a -7.6238 110a 0.5113 9.07
94a -7.2569 106a 0.0943 1.65
94a -7.2569 110a 0.5113 3.76
94a -7.2569 111a 0.6699 8.63
94a -7.2569 114a 0.8197 26.92
94a -7.2569 115a 0.9111 8.7
94a -7.2569 120a 1.4047 1.98
94a -7.2569 122a 1.5582 1.89
94a -7.2569 126a 1.8409 1.16

111 singlet∆E (eV): 7.41Osc. strength : 2.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.5636 98a -2.3748 1.48
92a -7.6238 107a 0.2971 2.93
92a -7.6238 108a 0.3928 6.91
92a -7.6238 109a 0.4815 25.8
92a -7.6238 111a 0.6699 3.01
92a -7.6238 113a 0.7560 2.18
92a -7.6238 116a 0.9629 1.1
92a -7.6238 117a 1.0674 1.44
93a -7.4313 110a 0.5113 3.81
93a -7.4313 111a 0.6699 7.94

112 singlet∆E (eV): 7.42Osc. strength : 7.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.2175 98a -2.3748 1.99
85a -10.7132 99a -2.1400 2.25
86a -10.5636 98a -2.3748 68.69
86a -10.5636 99a -2.1400 4.67
94a -7.2569 114a 0.8197 2.07
96a -7.2178 111a 0.6699 1.04
96a -7.2178 118a 1.1745 1.17

113 singlet∆E (eV): 7.43Osc. strength : 1.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.5636 98a -2.3748 1.42
92a -7.6238 108a 0.3928 1.84
92a -7.6238 109a 0.4815 1.45
92a -7.6238 110a 0.5113 19.91
93a -7.4313 109a 0.4815 2.05
94a -7.2569 111a 0.6699 1.1
94a -7.2569 114a 0.8197 9.99
94a -7.2569 115a 0.9111 1.88
95a -7.2359 114a 0.8197 2.38
96a -7.2178 112a 0.7136 1.34

114 singlet∆E (eV): 7.45Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 108a 0.3928 2.49
92a -7.6238 109a 0.4815 3.83
92a -7.6238 110a 0.5113 22.43
92a -7.6238 115a 0.9111 1.65
93a -7.4313 108a 0.3928 1.42
93a -7.4313 109a 0.4815 1.69
93a -7.4313 110a 0.5113 2.36
93a -7.4313 111a 0.6699 1.93
93a -7.4313 113a 0.7560 2.42
94a -7.2569 112a 0.7136 1.92

115 singlet∆E (eV): 7.46Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8525 103a -0.4691 1.52
92a -7.6238 108a 0.3928 2.06
92a -7.6238 109a 0.4815 4.04
92a -7.6238 110a 0.5113 2.89
93a -7.4313 109a 0.4815 1.92
93a -7.4313 113a 0.7560 5.36
93a -7.4313 114a 0.8197 2.52
93a -7.4313 116a 0.9629 1.56
93a -7.4313 118a 1.1745 1.1
94a -7.2569 115a 0.9111 1.16

116 singlet∆E (eV): 7.48Osc. strength : 3.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8525 103a -0.4691 3.41
94a -7.2569 111a 0.6699 2.29
94a -7.2569 114a 0.8197 1.44
95a -7.2359 109a 0.4815 6.68
95a -7.2359 111a 0.6699 14.36
95a -7.2359 112a 0.7136 5.88
95a -7.2359 113a 0.7560 12.13
95a -7.2359 114a 0.8197 8.57
95a -7.2359 115a 0.9111 18.6
95a -7.2359 121a 1.4985 2.31

117 singlet∆E (eV): 7.48Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8525 103a -0.4691 2.32
92a -7.6238 108a 0.3928 1.4
92a -7.6238 109a 0.4815 2.6
93a -7.4313 110a 0.5113 1.32
93a -7.4313 111a 0.6699 5.1
93a -7.4313 113a 0.7560 4.79
93a -7.4313 118a 1.1745 1.12
95a -7.2359 112a 0.7136 1.69
95a -7.2359 113a 0.7560 1.35
95a -7.2359 118a 1.1745 1.14

118 singlet∆E (eV): 7.49Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2569 111a 0.6699 1.13
94a -7.2569 113a 0.7560 1.33
94a -7.2569 115a 0.9111 1.11
95a -7.2359 106a 0.0943 1.54
95a -7.2359 107a 0.2971 1.28
95a -7.2359 108a 0.3928 1.15
95a -7.2359 111a 0.6699 14.03
95a -7.2359 112a 0.7136 1.89
95a -7.2359 113a 0.7560 17.75
95a -7.2359 115a 0.9111 16.94

119 singlet∆E (eV): 7.50Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8525 103a -0.4691 51.07
91a -8.6604 104a -0.1922 8.17
91a -8.6604 105a 0.0325 2.5
92a -7.6238 109a 0.4815 2.19
93a -7.4313 110a 0.5113 1.35
93a -7.4313 113a 0.7560 1.34
95a -7.2359 115a 0.9111 1.2
95a -7.2359 118a 1.1745 1.23
96a -7.2178 113a 0.7560 1.34
96a -7.2178 118a 1.1745 3.54

120 singlet∆E (eV): 7.50Osc. strength : 6.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7132 98a -2.3748 1.03
92a -7.6238 110a 0.5113 2.31
93a -7.4313 109a 0.4815 1.94
93a -7.4313 111a 0.6699 5.9
93a -7.4313 115a 0.9111 2.32
93a -7.4313 116a 0.9629 2.18
93a -7.4313 117a 1.0674 1.5
95a -7.2359 111a 0.6699 3.06
95a -7.2359 116a 0.9629 1.91
96a -7.2178 111a 0.6699 2.52

121 singlet∆E (eV): 7.51Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8525 103a -0.4691 10.79
91a -8.6604 104a -0.1922 1.17
92a -7.6238 108a 0.3928 4.88
92a -7.6238 109a 0.4815 2.63
92a -7.6238 110a 0.5113 1.62
92a -7.6238 111a 0.6699 1.06
92a -7.6238 113a 0.7560 1.02
93a -7.4313 109a 0.4815 2.33
93a -7.4313 110a 0.5113 1.54
93a -7.4313 111a 0.6699 10.77

122 singlet∆E (eV): 7.53Osc. strength : 5.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7132 98a -2.3748 2.46
86a -10.5636 98a -2.3748 1.39
90a -8.8525 103a -0.4691 1.05
92a -7.6238 108a 0.3928 1.57
92a -7.6238 109a 0.4815 2.87
92a -7.6238 110a 0.5113 2.14
93a -7.4313 109a 0.4815 2.35
93a -7.4313 113a 0.7560 2.67
93a -7.4313 117a 1.0674 1.83
95a -7.2359 115a 0.9111 1.67

123 singlet∆E (eV): 7.55Osc. strength : 4.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7132 98a -2.3748 9.22
86a -10.5636 99a -2.1400 6.78
90a -8.8525 103a -0.4691 1.32
92a -7.6238 109a 0.4815 1.31
92a -7.6238 110a 0.5113 2.67
92a -7.6238 111a 0.6699 1.58
92a -7.6238 113a 0.7560 1.37
93a -7.4313 111a 0.6699 3.7
93a -7.4313 113a 0.7560 1.38
93a -7.4313 115a 0.9111 2.34

124 singlet∆E (eV): 7.57Osc. strength : 1.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7132 98a -2.3748 35.01
85a -10.7132 99a -2.1400 3.79
86a -10.5636 98a -2.3748 2.2
86a -10.5636 99a -2.1400 16.47
92a -7.6238 111a 0.6699 1.28
92a -7.6238 113a 0.7560 1.96
92a -7.6238 114a 0.8197 1.1
93a -7.4313 111a 0.6699 1.12
93a -7.4313 116a 0.9629 1.28
96a -7.2178 117a 1.0674 4.58

125 singlet∆E (eV): 7.58Osc. strength : 2.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7132 98a -2.3748 1.98
86a -10.5636 99a -2.1400 1.37
93a -7.4313 111a 0.6699 3.06
93a -7.4313 112a 0.7136 1.02
93a -7.4313 114a 0.8197 2.13
94a -7.2569 109a 0.4815 1.57
94a -7.2569 111a 0.6699 7.99
94a -7.2569 113a 0.7560 19.34
94a -7.2569 114a 0.8197 1.3
94a -7.2569 116a 0.9629 14.67

126 singlet∆E (eV): 7.59Osc. strength : 6.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7132 98a -2.3748 2.43
86a -10.5636 99a -2.1400 10.3
87a -10.0936 100a -1.7401 1.2
93a -7.4313 108a 0.3928 1.02
93a -7.4313 112a 0.7136 1.65
93a -7.4313 114a 0.8197 8.52
93a -7.4313 116a 0.9629 2.63
94a -7.2569 111a 0.6699 3.35
94a -7.2569 113a 0.7560 4.44
94a -7.2569 114a 0.8197 2.02

127 singlet∆E (eV): 7.60Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 107a 0.2971 2.89
92a -7.6238 108a 0.3928 3.96
92a -7.6238 111a 0.6699 8.91
92a -7.6238 113a 0.7560 5.77
92a -7.6238 114a 0.8197 1.52
92a -7.6238 115a 0.9111 1.22
92a -7.6238 116a 0.9629 4.75
93a -7.4313 111a 0.6699 12.09
93a -7.4313 112a 0.7136 5.2
93a -7.4313 115a 0.9111 3.93

128 singlet∆E (eV): 7.61Osc. strength : 1.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2569 112a 0.7136 5.02
95a -7.2359 108a 0.3928 1.68
95a -7.2359 111a 0.6699 1.04
95a -7.2359 112a 0.7136 67.36
95a -7.2359 115a 0.9111 2.9
95a -7.2359 116a 0.9629 5.17
95a -7.2359 119a 1.3424 1.6
96a -7.2178 112a 0.7136 7.03

129 singlet∆E (eV): 7.62Osc. strength : 5.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7132 98a -2.3748 2.72
86a -10.5636 99a -2.1400 10.81
92a -7.6238 107a 0.2971 2.1
92a -7.6238 115a 0.9111 2.07
92a -7.6238 116a 0.9629 2.3
93a -7.4313 111a 0.6699 2.11
93a -7.4313 112a 0.7136 2.03
93a -7.4313 113a 0.7560 1.98
93a -7.4313 114a 0.8197 17.64
93a -7.4313 116a 0.9629 1.22

130 singlet∆E (eV): 7.63Osc. strength : 2.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7132 98a -2.3748 4.87
86a -10.5636 99a -2.1400 8.81
87a -10.0936 100a -1.7401 1.77
92a -7.6238 111a 0.6699 1.14
93a -7.4313 111a 0.6699 3
93a -7.4313 112a 0.7136 2.24
93a -7.4313 113a 0.7560 2.18
93a -7.4313 114a 0.8197 9.73
94a -7.2569 109a 0.4815 2.25
94a -7.2569 111a 0.6699 4.25

131 singlet∆E (eV): 7.65Osc. strength : 3.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.1377 98a -2.3748 1.09
85a -10.7132 98a -2.3748 9.61
86a -10.5636 99a -2.1400 10.6
92a -7.6238 109a 0.4815 7.75
92a -7.6238 111a 0.6699 9.92
92a -7.6238 113a 0.7560 7.71
93a -7.4313 113a 0.7560 7.14
93a -7.4313 114a 0.8197 7.78
93a -7.4313 116a 0.9629 2.68
96a -7.2178 115a 0.9111 4.82

132 singlet∆E (eV): 7.65Osc. strength : 9.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7132 98a -2.3748 1.63
86a -10.5636 99a -2.1400 1.87
87a -10.0936 102a -0.8874 2.56
92a -7.6238 111a 0.6699 2.48
92a -7.6238 113a 0.7560 3.94
92a -7.6238 116a 0.9629 1.59
93a -7.4313 112a 0.7136 24.99
93a -7.4313 114a 0.8197 5.3
93a -7.4313 116a 0.9629 1.37
94a -7.2569 111a 0.6699 2.32

133 singlet∆E (eV): 7.66Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.1377 98a -2.3748 1.21
85a -10.7132 98a -2.3748 8.53
86a -10.5636 99a -2.1400 11.43
87a -10.0936 102a -0.8874 4.72
88a -9.5028 102a -0.8874 1.13
92a -7.6238 109a 0.4815 3.89
92a -7.6238 111a 0.6699 5.74
92a -7.6238 115a 0.9111 4.01
92a -7.6238 116a 0.9629 4.26
93a -7.4313 115a 0.9111 2.72

134 singlet∆E (eV): 7.67Osc. strength : 6.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 111a 0.6699 1.08
93a -7.4313 111a 0.6699 1.57
93a -7.4313 112a 0.7136 21.12
93a -7.4313 113a 0.7560 1.05
94a -7.2569 111a 0.6699 4.17
94a -7.2569 112a 0.7136 1.71
94a -7.2569 113a 0.7560 10.63
94a -7.2569 115a 0.9111 7.98
94a -7.2569 116a 0.9629 1.72
94a -7.2569 117a 1.0674 10.49

135 singlet∆E (eV): 7.67Osc. strength : 7.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0936 100a -1.7401 10.26
87a -10.0936 102a -0.8874 3.34
88a -9.5028 102a -0.8874 6.62
89a -9.4278 102a -0.8874 2.47
92a -7.6238 109a 0.4815 4.33
92a -7.6238 111a 0.6699 3.93
92a -7.6238 115a 0.9111 1.28
92a -7.6238 116a 0.9629 1.74
93a -7.4313 111a 0.6699 1.36
93a -7.4313 116a 0.9629 1.73

136 singlet∆E (eV): 7.68Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7132 99a -2.1400 1.37
85a -10.7132 100a -1.7401 1.27
86a -10.5636 100a -1.7401 1.02
87a -10.0936 100a -1.7401 21.22
88a -9.5028 102a -0.8874 10.95
89a -9.4278 102a -0.8874 8.73
92a -7.6238 111a 0.6699 1.32
92a -7.6238 116a 0.9629 1.08
93a -7.4313 111a 0.6699 1.57
93a -7.4313 113a 0.7560 5.32

137 singlet∆E (eV): 7.69Osc. strength : 3.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0936 102a -0.8874 1.52
88a -9.5028 102a -0.8874 2.02
93a -7.4313 111a 0.6699 8.74
93a -7.4313 112a 0.7136 4.13
93a -7.4313 113a 0.7560 10.57
93a -7.4313 114a 0.8197 7.11
93a -7.4313 115a 0.9111 6.7
94a -7.2569 111a 0.6699 1.42
94a -7.2569 113a 0.7560 3.27
94a -7.2569 115a 0.9111 7.38

138 singlet∆E (eV): 7.70Osc. strength : 3.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0936 100a -1.7401 2.57
87a -10.0936 102a -0.8874 4.77
88a -9.5028 102a -0.8874 23.63
89a -9.4278 102a -0.8874 16.42
91a -8.6604 104a -0.1922 1.5
92a -7.6238 109a 0.4815 1.02
92a -7.6238 114a 0.8197 2.39
93a -7.4313 117a 1.0674 2.69
95a -7.2359 115a 0.9111 1.36
96a -7.2178 118a 1.1745 5.69

139 singlet∆E (eV): 7.71Osc. strength : 4.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7132 99a -2.1400 1.72
87a -10.0936 100a -1.7401 1.16
87a -10.0936 102a -0.8874 24.79
89a -9.4278 102a -0.8874 1.21
92a -7.6238 107a 0.2971 2.01
92a -7.6238 110a 0.5113 1.34
92a -7.6238 111a 0.6699 1.5
92a -7.6238 114a 0.8197 1.38
92a -7.6238 115a 0.9111 3
92a -7.6238 118a 1.1745 6.06

140 singlet∆E (eV): 7.72Osc. strength : 4.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7132 99a -2.1400 3.47
87a -10.0936 100a -1.7401 33.43
87a -10.0936 102a -0.8874 5.79
88a -9.5028 102a -0.8874 11.14
89a -9.4278 102a -0.8874 6.63
92a -7.6238 114a 0.8197 1.13
92a -7.6238 115a 0.9111 1.04
93a -7.4313 113a 0.7560 1.65
94a -7.2569 115a 0.9111 3.23
94a -7.2569 116a 0.9629 1.46

141 singlet∆E (eV): 7.74Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7132 99a -2.1400 9.48
86a -10.5636 100a -1.7401 1.62
86a -10.5636 101a -1.6631 1.97
87a -10.0936 102a -0.8874 2.98
89a -9.4278 102a -0.8874 2.53
91a -8.6604 104a -0.1922 1.34
92a -7.6238 116a 0.9629 1.9
93a -7.4313 112a 0.7136 1.12
93a -7.4313 113a 0.7560 1.02
93a -7.4313 115a 0.9111 18.67

142 singlet∆E (eV): 7.74Osc. strength : 2.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.1377 98a -2.3748 1.27
85a -10.7132 99a -2.1400 10.87
86a -10.5636 100a -1.7401 1.66
86a -10.5636 101a -1.6631 1.62
87a -10.0936 100a -1.7401 6.35
87a -10.0936 101a -1.6631 1.13
90a -8.8525 103a -0.4691 6.1
90a -8.8525 109a 0.4815 1.1
91a -8.6604 104a -0.1922 39.96
91a -8.6604 105a 0.0325 1.37

143 singlet∆E (eV): 7.76Osc. strength : 5.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7132 99a -2.1400 1.46
90a -8.8525 103a -0.4691 1.46
90a -8.8525 104a -0.1922 1.09
91a -8.6604 104a -0.1922 9.9
92a -7.6238 111a 0.6699 1.25
92a -7.6238 113a 0.7560 3.95
93a -7.4313 113a 0.7560 5.83
93a -7.4313 114a 0.8197 3.13
93a -7.4313 115a 0.9111 12.86
93a -7.4313 116a 0.9629 5.01

144 singlet∆E (eV): 7.76Osc. strength : 4.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7132 98a -2.3748 1.38
85a -10.7132 99a -2.1400 10.56
87a -10.0936 100a -1.7401 11.88
87a -10.0936 101a -1.6631 1.6
91a -8.6604 104a -0.1922 6.99
92a -7.6238 111a 0.6699 1.48
93a -7.4313 113a 0.7560 2.19
93a -7.4313 117a 1.0674 2.23
94a -7.2569 115a 0.9111 1.72
94a -7.2569 116a 0.9629 5.98

145 singlet∆E (eV): 7.78Osc. strength : 3.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7132 98a -2.3748 1.52
85a -10.7132 99a -2.1400 20.53
91a -8.6604 104a -0.1922 4.17
94a -7.2569 109a 0.4815 1.16
94a -7.2569 115a 0.9111 7.49
94a -7.2569 116a 0.9629 17.52
94a -7.2569 117a 1.0674 4.76
94a -7.2569 118a 1.1745 11.34
95a -7.2359 116a 0.9629 1.15
95a -7.2359 117a 1.0674 1.21

146 singlet∆E (eV): 7.78Osc. strength : 4.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7132 99a -2.1400 1.03
92a -7.6238 114a 0.8197 3.18
94a -7.2569 115a 0.9111 1.18
94a -7.2569 117a 1.0674 1.72
95a -7.2359 113a 0.7560 4.85
95a -7.2359 115a 0.9111 12.92
95a -7.2359 117a 1.0674 26.93
95a -7.2359 118a 1.1745 12.7
95a -7.2359 119a 1.3424 3.35
95a -7.2359 121a 1.4985 6.33

147 singlet∆E (eV): 7.80Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.1377 98a -2.3748 1.52
85a -10.7132 99a -2.1400 4.31
87a -10.0936 102a -0.8874 1.69
90a -8.8525 104a -0.1922 1.33
91a -8.6604 104a -0.1922 4.56
92a -7.6238 107a 0.2971 1.4
92a -7.6238 110a 0.5113 1.26
92a -7.6238 112a 0.7136 3.58
92a -7.6238 114a 0.8197 11.08
92a -7.6238 115a 0.9111 4.73

148 singlet∆E (eV): 7.81Osc. strength : 2.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0936 102a -0.8874 2.43
88a -9.5028 102a -0.8874 3.88
89a -9.4278 102a -0.8874 14.48
92a -7.6238 113a 0.7560 5.3
92a -7.6238 114a 0.8197 20.13
92a -7.6238 116a 0.9629 9.55
92a -7.6238 118a 1.1745 1.94
93a -7.4313 115a 0.9111 2.53
93a -7.4313 118a 1.1745 3.83
95a -7.2359 117a 1.0674 2

149 singlet∆E (eV): 7.81Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.4278 102a -0.8874 1.9
92a -7.6238 114a 0.8197 2.7
94a -7.2569 119a 1.3424 1.69
94a -7.2569 120a 1.4047 1.46
95a -7.2359 113a 0.7560 2.37
95a -7.2359 119a 1.3424 30.17
95a -7.2359 120a 1.4047 9.9
95a -7.2359 121a 1.4985 12.03
95a -7.2359 122a 1.5582 1.25
95a -7.2359 123a 1.6580 2.31

150 singlet∆E (eV): 7.82Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.1377 98a -2.3748 1.2
87a -10.0936 101a -1.6631 8.53
88a -9.5028 102a -0.8874 4.57
89a -9.4278 102a -0.8874 11.09
92a -7.6238 108a 0.3928 1.7
92a -7.6238 110a 0.5113 1.01
92a -7.6238 111a 0.6699 8
92a -7.6238 112a 0.7136 2.71
92a -7.6238 113a 0.7560 3.91
92a -7.6238 114a 0.8197 2.32

151 singlet∆E (eV): 7.84Osc. strength : 3.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.1377 98a -2.3748 2.52
85a -10.7132 99a -2.1400 7
87a -10.0936 101a -1.6631 38.7
88a -9.5028 102a -0.8874 5.84
89a -9.4278 102a -0.8874 3.92
93a -7.4313 118a 1.1745 3.21
93a -7.4313 120a 1.4047 1.57
95a -7.2359 119a 1.3424 1.93
95a -7.2359 120a 1.4047 2.17
95a -7.2359 121a 1.4985 1.24

152 singlet∆E (eV): 7.84Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.1377 98a -2.3748 4.44
87a -10.0936 101a -1.6631 31.98
92a -7.6238 111a 0.6699 4.67
92a -7.6238 113a 0.7560 4.19
92a -7.6238 117a 1.0674 1.42
92a -7.6238 118a 1.1745 1.92
93a -7.4313 116a 0.9629 1.29
93a -7.4313 118a 1.1745 2.37
93a -7.4313 120a 1.4047 2.4
95a -7.2359 119a 1.3424 2.35

153 singlet∆E (eV): 7.85Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.4382 98a -2.3748 3.16
84a -11.1377 98a -2.3748 44.77
86a -10.5636 98a -2.3748 1.19
87a -10.0936 101a -1.6631 7.13
87a -10.0936 102a -0.8874 3.4
88a -9.5028 102a -0.8874 6.62
89a -9.4278 102a -0.8874 8.74
92a -7.6238 111a 0.6699 1.44
92a -7.6238 114a 0.8197 2.93
97a -7.1343 120a 1.4047 1.54

154 singlet∆E (eV): 7.86Osc. strength : 2.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.1377 98a -2.3748 1.6
92a -7.6238 111a 0.6699 2.64
92a -7.6238 114a 0.8197 2.89
92a -7.6238 115a 0.9111 2.95
92a -7.6238 117a 1.0674 3.15
92a -7.6238 118a 1.1745 1.74
93a -7.4313 113a 0.7560 1.23
93a -7.4313 116a 0.9629 2.93
93a -7.4313 117a 1.0674 2.98
93a -7.4313 118a 1.1745 1.23

155 singlet∆E (eV): 7.87Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.1377 98a -2.3748 6.04
87a -10.0936 102a -0.8874 12.97
88a -9.5028 102a -0.8874 8.85
89a -9.4278 102a -0.8874 11.27
92a -7.6238 114a 0.8197 1.23
92a -7.6238 115a 0.9111 2.23
92a -7.6238 116a 0.9629 2.49
93a -7.4313 117a 1.0674 7.49
93a -7.4313 118a 1.1745 2.13
94a -7.2569 114a 0.8197 1.85

156 singlet∆E (eV): 7.87Osc. strength : 5.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.1377 98a -2.3748 7.53
87a -10.0936 102a -0.8874 4.06
88a -9.5028 102a -0.8874 1.98
89a -9.4278 102a -0.8874 3.51
92a -7.6238 111a 0.6699 5.52
92a -7.6238 112a 0.7136 9.15
92a -7.6238 113a 0.7560 2.76
92a -7.6238 114a 0.8197 1.4
92a -7.6238 115a 0.9111 3.1
92a -7.6238 116a 0.9629 1.75

157 singlet∆E (eV): 7.89Osc. strength : 3.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.1377 98a -2.3748 2.44
86a -10.5636 100a -1.7401 1.28
86a -10.5636 101a -1.6631 1.56
90a -8.8525 104a -0.1922 32.24
91a -8.6604 103a -0.4691 1.31
91a -8.6604 104a -0.1922 2.62
91a -8.6604 106a 0.0943 5.91
91a -8.6604 107a 0.2971 1.52
91a -8.6604 109a 0.4815 1.99
92a -7.6238 111a 0.6699 1.19

158 singlet∆E (eV): 7.89Osc. strength : 4.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.2175 98a -2.3748 1.44
85a -10.7132 100a -1.7401 1.34
86a -10.5636 101a -1.6631 2.14
87a -10.0936 102a -0.8874 2.66
90a -8.8525 104a -0.1922 1.08
92a -7.6238 112a 0.7136 18.61
92a -7.6238 118a 1.1745 7.22
92a -7.6238 120a 1.4047 1.25
93a -7.4313 118a 1.1745 20.16
94a -7.2569 117a 1.0674 2.15

159 singlet∆E (eV): 7.90Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.1377 98a -2.3748 1.3
86a -10.5636 101a -1.6631 1.3
90a -8.8525 103a -0.4691 1.02
90a -8.8525 104a -0.1922 14.16
91a -8.6604 105a 0.0325 3.09
91a -8.6604 106a 0.0943 3.5
92a -7.6238 112a 0.7136 28.46
92a -7.6238 114a 0.8197 6.66
92a -7.6238 115a 0.9111 1.17
92a -7.6238 116a 0.9629 1.11

160 singlet∆E (eV): 7.91Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.1377 98a -2.3748 1.33
86a -10.5636 100a -1.7401 1.54
87a -10.0936 101a -1.6631 1.06
90a -8.8525 104a -0.1922 2.03
91a -8.6604 105a 0.0325 1.61
92a -7.6238 111a 0.6699 6.03
92a -7.6238 112a 0.7136 1.35
92a -7.6238 113a 0.7560 6.86
92a -7.6238 114a 0.8197 3.99
92a -7.6238 115a 0.9111 7.02

161 singlet∆E (eV): 7.91Osc. strength : 1.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8525 104a -0.1922 1.82
92a -7.6238 111a 0.6699 3.44
92a -7.6238 113a 0.7560 4.36
92a -7.6238 114a 0.8197 2.52
92a -7.6238 115a 0.9111 1.64
93a -7.4313 117a 1.0674 5.64
93a -7.4313 118a 1.1745 1.29
94a -7.2569 117a 1.0674 8.73
95a -7.2359 117a 1.0674 17.18
95a -7.2359 118a 1.1745 22.29

162 singlet∆E (eV): 7.92Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 114a 0.8197 1.04
92a -7.6238 115a 0.9111 4.55
94a -7.2569 115a 0.9111 1.43
94a -7.2569 116a 0.9629 2.78
94a -7.2569 117a 1.0674 12.4
94a -7.2569 118a 1.1745 10.48
94a -7.2569 119a 1.3424 22.53
94a -7.2569 120a 1.4047 4.26
94a -7.2569 122a 1.5582 2.76
94a -7.2569 128a 2.0908 1.64

163 singlet∆E (eV): 7.93Osc. strength : 2.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0936 102a -0.8874 2.56
90a -8.8525 104a -0.1922 7.48
90a -8.8525 105a 0.0325 2.53
91a -8.6604 105a 0.0325 9.69
92a -7.6238 112a 0.7136 4.5
92a -7.6238 113a 0.7560 2.81
92a -7.6238 115a 0.9111 16.55
92a -7.6238 116a 0.9629 7.14
92a -7.6238 117a 1.0674 1.13
93a -7.4313 116a 0.9629 2.27

164 singlet∆E (eV): 7.93Osc. strength : 4.76E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7132 100a -1.7401 1.02
90a -8.8525 104a -0.1922 1.32
90a -8.8525 105a 0.0325 1.14
91a -8.6604 105a 0.0325 7.05
92a -7.6238 111a 0.6699 1.13
92a -7.6238 113a 0.7560 5.58
92a -7.6238 114a 0.8197 1.77
93a -7.4313 116a 0.9629 3.04
93a -7.4313 117a 1.0674 2.92
94a -7.2569 119a 1.3424 2.58

165 singlet∆E (eV): 7.94Osc. strength : 6.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6238 115a 0.9111 2.12
92a -7.6238 116a 0.9629 1.75
92a -7.6238 118a 1.1745 1.16
94a -7.2569 118a 1.1745 2.34
95a -7.2359 114a 0.8197 2.65
95a -7.2359 116a 0.9629 3.73
95a -7.2359 117a 1.0674 2.58
95a -7.2359 118a 1.1745 20.65
95a -7.2359 119a 1.3424 5.54
95a -7.2359 121a 1.4985 21.85

166 singlet∆E (eV): 7.94Osc. strength : 6.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.2175 98a -2.3748 13.15
85a -10.7132 100a -1.7401 1.12
86a -10.5636 101a -1.6631 1.36
90a -8.8525 104a -0.1922 7.06
90a -8.8525 105a 0.0325 2.59
91a -8.6604 105a 0.0325 7.07
92a -7.6238 113a 0.7560 3.21
92a -7.6238 115a 0.9111 5.55
92a -7.6238 116a 0.9629 6.76
92a -7.6238 117a 1.0674 2.8

167 singlet∆E (eV): 7.96Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.2175 98a -2.3748 54.41
83a -11.2175 99a -2.1400 1.75
86a -10.5636 98a -2.3748 1.52
91a -8.6604 105a 0.0325 7.36
92a -7.6238 113a 0.7560 1.87
92a -7.6238 115a 0.9111 7.44
92a -7.6238 116a 0.9629 7.14
97a -7.1343 119a 1.3424 1.28

168 singlet∆E (eV): 7.97Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.2175 98a -2.3748 1.37
86a -10.5636 100a -1.7401 1.35
90a -8.8525 103a -0.4691 1.7
90a -8.8525 105a 0.0325 3.63
90a -8.8525 106a 0.0943 1.26
91a -8.6604 105a 0.0325 18.98
91a -8.6604 106a 0.0943 2.06
92a -7.6238 114a 0.8197 1.33
92a -7.6238 118a 1.1745 5.89
93a -7.4313 114a 0.8197 1.16

169 singlet∆E (eV): 7.99Osc. strength : 3.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.2175 98a -2.3748 1.71
85a -10.7132 100a -1.7401 2.96
86a -10.5636 101a -1.6631 1.25
90a -8.8525 104a -0.1922 2.63
91a -8.6604 106a 0.0943 2.08
92a -7.6238 116a 0.9629 3.47
92a -7.6238 117a 1.0674 6.29
93a -7.4313 113a 0.7560 2.09
93a -7.4313 118a 1.1745 2.33
93a -7.4313 124a 1.7152 1.05

170 singlet∆E (eV): 7.99Osc. strength : 5.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7132 99a -2.1400 2.45
85a -10.7132 100a -1.7401 7.05
86a -10.5636 100a -1.7401 14.14
87a -10.0936 100a -1.7401 1.06
87a -10.0936 102a -0.8874 2.74
91a -8.6604 105a 0.0325 2.72
92a -7.6238 116a 0.9629 4.06
92a -7.6238 117a 1.0674 2.07
92a -7.6238 118a 1.1745 7.09
93a -7.4313 116a 0.9629 4.35

171 singlet∆E (eV): 8.00Osc. strength : 1.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.2175 98a -2.3748 2.4
84a -11.1377 99a -2.1400 1.49
92a -7.6238 112a 0.7136 2.43
92a -7.6238 113a 0.7560 5.96
92a -7.6238 116a 0.9629 1.71
92a -7.6238 117a 1.0674 37.49
92a -7.6238 118a 1.1745 2.08
93a -7.4313 114a 0.8197 1.26
93a -7.4313 117a 1.0674 3.19
93a -7.4313 118a 1.1745 1.47

172 singlet∆E (eV): 8.01Osc. strength : 1.59E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.2175 98a -2.3748 1.02
83a -11.2175 99a -2.1400 1.61
84a -11.1377 99a -2.1400 20.72
85a -10.7132 100a -1.7401 3.03
86a -10.5636 100a -1.7401 8.27
86a -10.5636 101a -1.6631 9.44
89a -9.4278 103a -0.4691 2.4
93a -7.4313 119a 1.3424 1.32
95a -7.2359 120a 1.4047 3.29
95a -7.2359 122a 1.5582 8.38

173 singlet∆E (eV): 8.04Osc. strength : 8.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.2175 98a -2.3748 1.55
84a -11.1377 99a -2.1400 1.52
86a -10.5636 100a -1.7401 1.86
89a -9.4278 103a -0.4691 8.4
90a -8.8525 104a -0.1922 5.23
90a -8.8525 105a 0.0325 2.04
91a -8.6604 105a 0.0325 6.42
91a -8.6604 106a 0.0943 6.5
91a -8.6604 107a 0.2971 1.56
93a -7.4313 120a 1.4047 4.61

174 singlet∆E (eV): 8.05Osc. strength : 2.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.4382 99a -2.1400 1.04
84a -11.1377 99a -2.1400 11.8
88a -9.5028 103a -0.4691 1.27
89a -9.4278 103a -0.4691 24.51
89a -9.4278 105a 0.0325 1.6
90a -8.8525 105a 0.0325 1.35
94a -7.2569 119a 1.3424 1.39
95a -7.2359 116a 0.9629 1.19
95a -7.2359 120a 1.4047 4.94
95a -7.2359 121a 1.4985 1.08

175 singlet∆E (eV): 8.05Osc. strength : 5.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.1377 99a -2.1400 3.13
89a -9.4278 103a -0.4691 6.09
92a -7.6238 117a 1.0674 4.74
92a -7.6238 118a 1.1745 5.66
93a -7.4313 117a 1.0674 2.04
93a -7.4313 118a 1.1745 4.31
93a -7.4313 119a 1.3424 2.18
93a -7.4313 120a 1.4047 1.26
93a -7.4313 121a 1.4985 4.3
94a -7.2569 119a 1.3424 1.11

176 singlet∆E (eV): 8.06Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.1377 99a -2.1400 2.81
85a -10.7132 100a -1.7401 1.5
91a -8.6604 106a 0.0943 4.45
91a -8.6604 107a 0.2971 1.16
92a -7.6238 117a 1.0674 1.73
92a -7.6238 118a 1.1745 2.57
93a -7.4313 118a 1.1745 1.4
94a -7.2569 114a 0.8197 1.85
94a -7.2569 117a 1.0674 1.07
94a -7.2569 119a 1.3424 7.41

177 singlet∆E (eV): 8.06Osc. strength : 6.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.4382 99a -2.1400 3.17
84a -11.1377 99a -2.1400 26.64
86a -10.5636 99a -2.1400 1.24
86a -10.5636 100a -1.7401 4.8
86a -10.5636 101a -1.6631 1.05
89a -9.4278 103a -0.4691 26.34
89a -9.4278 105a 0.0325 1.48
91a -8.6604 106a 0.0943 1.77
92a -7.6238 118a 1.1745 5.03
93a -7.4313 118a 1.1745 3.26

178 singlet∆E (eV): 8.06Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.4382 99a -2.1400 1.05
84a -11.1377 99a -2.1400 10.65
86a -10.5636 100a -1.7401 1.16
90a -8.8525 104a -0.1922 2.36
90a -8.8525 105a 0.0325 3.28
90a -8.8525 107a 0.2971 1.08
91a -8.6604 105a 0.0325 2.93
91a -8.6604 106a 0.0943 16.26
91a -8.6604 107a 0.2971 2.18
92a -7.6238 117a 1.0674 2.42

179 singlet∆E (eV): 8.07Osc. strength : 5.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7132 100a -1.7401 1.71
86a -10.5636 100a -1.7401 4.91
86a -10.5636 101a -1.6631 1.19
88a -9.5028 103a -0.4691 1.07
89a -9.4278 103a -0.4691 5.65
90a -8.8525 105a 0.0325 1.81
91a -8.6604 105a 0.0325 2.52
91a -8.6604 106a 0.0943 4.2
92a -7.6238 116a 0.9629 1.07
92a -7.6238 118a 1.1745 3.06

180 singlet∆E (eV): 8.08Osc. strength : 9.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.7132 100a -1.7401 1.89
86a -10.5636 101a -1.6631 1.2
90a -8.8525 105a 0.0325 1.19
91a -8.6604 106a 0.0943 3.07
92a -7.6238 118a 1.1745 4.57
93a -7.4313 118a 1.1745 5.2
93a -7.4313 120a 1.4047 1
93a -7.4313 123a 1.6580 2.14
94a -7.2569 116a 0.9629 1.83
94a -7.2569 118a 1.1745 3.44

181 singlet∆E (eV): 8.09Osc. strength : 1.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.1377 99a -2.1400 1.48
85a -10.7132 100a -1.7401 1.35
86a -10.5636 101a -1.6631 1.55
89a -9.4278 103a -0.4691 2.79
91a -8.6604 106a 0.0943 1.82
92a -7.6238 118a 1.1745 7.51
93a -7.4313 118a 1.1745 4.32
93a -7.4313 119a 1.3424 7.68
93a -7.4313 123a 1.6580 1.29
94a -7.2569 118a 1.1745 2.97

182 singlet∆E (eV): 8.10Osc. strength : 4.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.5636 100a -1.7401 3.81
89a -9.4278 103a -0.4691 1.59
91a -8.6604 106a 0.0943 1.03
93a -7.4313 118a 1.1745 1.69
93a -7.4313 119a 1.3424 1.1
94a -7.2569 118a 1.1745 5.97
94a -7.2569 119a 1.3424 7.4
94a -7.2569 120a 1.4047 10.37
94a -7.2569 121a 1.4985 2.6
94a -7.2569 122a 1.5582 19.85

183 singlet∆E (eV): 8.12Osc. strength : 7.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.4382 98a -2.3748 2.32
85a -10.7132 100a -1.7401 1.89
86a -10.5636 101a -1.6631 1.17
90a -8.8525 105a 0.0325 8.35
90a -8.8525 106a 0.0943 1.4
91a -8.6604 105a 0.0325 1.56
91a -8.6604 106a 0.0943 2.44
91a -8.6604 108a 0.3928 2.6
93a -7.4313 119a 1.3424 2.23
93a -7.4313 121a 1.4985 3.06

184 singlet∆E (eV): 8.12Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.2175 99a -2.1400 1.09
90a -8.8525 105a 0.0325 6.39
91a -8.6604 106a 0.0943 5.39
91a -8.6604 108a 0.3928 2.19
93a -7.4313 119a 1.3424 14.31
94a -7.2569 120a 1.4047 1.15
94a -7.2569 122a 1.5582 1.52
95a -7.2359 119a 1.3424 2.6
95a -7.2359 120a 1.4047 26.62
95a -7.2359 121a 1.4985 6.14

185 singlet∆E (eV): 8.14Osc. strength : 2.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.4382 98a -2.3748 1.17
83a -11.2175 99a -2.1400 4.02
85a -10.7132 100a -1.7401 2.12
86a -10.5636 100a -1.7401 10.21
90a -8.8525 105a 0.0325 10.21
90a -8.8525 106a 0.0943 1.36
91a -8.6604 105a 0.0325 1.14
91a -8.6604 106a 0.0943 1.88
91a -8.6604 108a 0.3928 1.19
93a -7.4313 119a 1.3424 17.06

186 singlet∆E (eV): 8.14Osc. strength : 9.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.4382 98a -2.3748 4.45
83a -11.2175 99a -2.1400 3.36
86a -10.5636 100a -1.7401 7.12
86a -10.5636 101a -1.6631 2.68
90a -8.8525 104a -0.1922 1.08
90a -8.8525 105a 0.0325 21.12
91a -8.6604 105a 0.0325 1.17
91a -8.6604 106a 0.0943 10.06
91a -8.6604 108a 0.3928 2.36
92a -7.6238 118a 1.1745 1.14

187 singlet∆E (eV): 8.14Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.7468 98a -2.3748 1.84
81a -11.7303 98a -2.3748 1.48
81a -11.7303 99a -2.1400 2.36
82a -11.4382 98a -2.3748 8
82a -11.4382 99a -2.1400 2.31
83a -11.2175 98a -2.3748 2.02
83a -11.2175 99a -2.1400 43.28
84a -11.1377 99a -2.1400 1.51
93a -7.4313 119a 1.3424 2.53
93a -7.4313 120a 1.4047 3.42

188 singlet∆E (eV): 8.17Osc. strength : 2.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.2175 99a -2.1400 4.15
86a -10.5636 100a -1.7401 1.06
86a -10.5636 101a -1.6631 1.47
88a -9.5028 103a -0.4691 8.62
90a -8.8525 105a 0.0325 1.79
92a -7.6238 115a 0.9111 2.24
92a -7.6238 116a 0.9629 1.49
93a -7.4313 117a 1.0674 1.09
93a -7.4313 120a 1.4047 26.52
95a -7.2359 123a 1.6580 1.47

189 singlet∆E (eV): 8.17Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.7303 98a -2.3748 2.18
86a -10.5636 100a -1.7401 1.34
88a -9.5028 103a -0.4691 3.26
91a -8.6604 106a 0.0943 1.08
93a -7.4313 119a 1.3424 3.92
93a -7.4313 121a 1.4985 13.7
93a -7.4313 122a 1.5582 3.17
93a -7.4313 123a 1.6580 1.09
94a -7.2569 121a 1.4985 1.57
94a -7.2569 125a 1.7412 1.02

190 singlet∆E (eV): 8.18Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.4382 98a -2.3748 3.06
85a -10.7132 100a -1.7401 1.09
88a -9.5028 103a -0.4691 58.41
88a -9.5028 105a 0.0325 2.88
88a -9.5028 109a 0.4815 1.62
89a -9.4278 103a -0.4691 3.1
89a -9.4278 105a 0.0325 2.23
93a -7.4313 120a 1.4047 3.04
96a -7.2178 123a 1.6580 1.72
96a -7.2178 124a 1.7152 1.81

191 singlet∆E (eV): 8.19Osc. strength : 9.57E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.2175 99a -2.1400 1.23
85a -10.7132 100a -1.7401 2.71
86a -10.5636 100a -1.7401 2.08
88a -9.5028 103a -0.4691 1.41
90a -8.8525 105a 0.0325 1.86
90a -8.8525 106a 0.0943 6.56
91a -8.6604 107a 0.2971 2.18
92a -7.6238 120a 1.4047 1.99
93a -7.4313 119a 1.3424 3.08
93a -7.4313 120a 1.4047 7.64

192 singlet∆E (eV): 8.20Osc. strength : 6.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.4382 98a -2.3748 3.75
85a -10.7132 100a -1.7401 9.73
85a -10.7132 101a -1.6631 1.32
86a -10.5636 100a -1.7401 6.97
86a -10.5636 101a -1.6631 8.74
88a -9.5028 103a -0.4691 1.56
90a -8.8525 106a 0.0943 1.61
94a -7.2569 125a 1.7412 1.02
95a -7.2359 115a 0.9111 1.25
95a -7.2359 123a 1.6580 2.67

193 singlet∆E (eV): 8.21Osc. strength : 5.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.4382 98a -2.3748 6.04
86a -10.5636 101a -1.6631 1.31
88a -9.5028 103a -0.4691 1.55
90a -8.8525 106a 0.0943 22.72
91a -8.6604 105a 0.0325 2.21
91a -8.6604 106a 0.0943 3.14
91a -8.6604 107a 0.2971 8.72
91a -8.6604 110a 0.5113 3.37
91a -8.6604 114a 0.8197 1.25
92a -7.6238 118a 1.1745 1.02

194 singlet∆E (eV): 8.22Osc. strength : 4.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.4382 98a -2.3748 11.66
83a -11.2175 99a -2.1400 5.74
85a -10.7132 100a -1.7401 2.41
88a -9.5028 103a -0.4691 1.87
90a -8.8525 106a 0.0943 11.81
91a -8.6604 105a 0.0325 1.33
91a -8.6604 107a 0.2971 1.61
92a -7.6238 119a 1.3424 4.24
92a -7.6238 120a 1.4047 4.32
92a -7.6238 121a 1.4985 1.16

195 singlet∆E (eV): 8.23Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.7468 98a -2.3748 1.5
82a -11.4382 98a -2.3748 16.56
83a -11.2175 99a -2.1400 5.72
84a -11.1377 98a -2.3748 1.59
85a -10.7132 100a -1.7401 1.38
86a -10.5636 101a -1.6631 5.14
88a -9.5028 103a -0.4691 1.31
90a -8.8525 106a 0.0943 2.63
91a -8.6604 109a 0.4815 1.94
92a -7.6238 119a 1.3424 1.94

196 singlet∆E (eV): 8.24Osc. strength : 4.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.7303 98a -2.3748 1.68
82a -11.4382 98a -2.3748 3.63
85a -10.7132 100a -1.7401 2.92
86a -10.5636 101a -1.6631 1.78
93a -7.4313 118a 1.1745 1.91
93a -7.4313 119a 1.3424 1.99
93a -7.4313 120a 1.4047 4.82
93a -7.4313 121a 1.4985 2.42
93a -7.4313 122a 1.5582 9.77
93a -7.4313 123a 1.6580 3.11

197 singlet∆E (eV): 8.25Osc. strength : 7.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.4382 98a -2.3748 13.67
82a -11.4382 99a -2.1400 1.5
83a -11.2175 99a -2.1400 8.17
85a -10.7132 100a -1.7401 15.89
86a -10.5636 101a -1.6631 5.75
90a -8.8525 106a 0.0943 4.01
92a -7.6238 120a 1.4047 1.75
93a -7.4313 119a 1.3424 1.94
93a -7.4313 122a 1.5582 2.9
94a -7.2569 121a 1.4985 2.86

198 singlet∆E (eV): 8.26Osc. strength : 3.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.4382 98a -2.3748 1.96
86a -10.5636 101a -1.6631 5.23
90a -8.8525 104a -0.1922 1.52
90a -8.8525 106a 0.0943 7.6
91a -8.6604 107a 0.2971 1.64
91a -8.6604 108a 0.3928 2.84
91a -8.6604 109a 0.4815 17.63
91a -8.6604 110a 0.5113 1.79
91a -8.6604 111a 0.6699 1.43
92a -7.6238 116a 0.9629 1.03

199 singlet∆E (eV): 8.27Osc. strength : 1.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.7468 98a -2.3748 4
80a -11.7468 99a -2.1400 1.89
81a -11.7303 98a -2.3748 7.38
86a -10.5636 101a -1.6631 1.02
91a -8.6604 109a 0.4815 1.16
91a -8.6604 110a 0.5113 1.37
92a -7.6238 118a 1.1745 1.47
92a -7.6238 119a 1.3424 3.67
92a -7.6238 120a 1.4047 9.38
92a -7.6238 121a 1.4985 1.64

200 singlet∆E (eV): 8.29Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.7468 98a -2.3748 5.22
81a -11.7303 98a -2.3748 2.54
81a -11.7303 99a -2.1400 1.13
81a -11.7303 101a -1.6631 1.6
82a -11.4382 98a -2.3748 2.81
85a -10.7132 100a -1.7401 2.16
85a -10.7132 101a -1.6631 2.92
91a -8.6604 107a 0.2971 2.44
91a -8.6604 108a 0.3928 3.08
91a -8.6604 109a 0.4815 6.06

Final results

Total Energy -2175.78125115 Eh
Final Single Point Energy -2175.70018436
CPCM Dielectric -0.37689606 Eh
Nuclear Repulsion 2599.43587655 Eh

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