GENERAL INFO

Title: /Principal_dataset/3n 3n-f_methanol__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328594
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C10H12N6O2S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 C16 1.666922
S2 C14 1.666796
N3 C17 1.329176
N3 H24 1.022160
N3 H23 1.008052
N4 H25 1.018276
N4 H26 1.008578
N4 C11 1.331845
O5 C20 1.243256
O6 C10 1.243280
C7 C9 1.512542
C7 H29 1.092303
C7 C8 1.531103
C7 C19 1.510535
C8 H30 1.087715
C8 H31 1.092554
C8 H32 1.092624
C9 C10 1.410708
C9 C11 1.387455
C10 N12 1.393866
C11 N13 1.370559
N12 C14 1.343215
N12 H28 1.012045
N13 H22 1.012055
N13 C14 1.351274
N15 H21 1.012635
N15 C16 1.350896
N15 C17 1.372709
C16 N18 1.344619
C17 C19 1.384959
N18 C20 1.391953
N18 H27 1.012145
C19 C20 1.412818

Solvation input

CPCM Dielectric -0.06271483Eh

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 -1662.69166157 Eh
Nuclear Repulsion 1849.45924657 Eh
Electronic Energy -3512.15090814 Eh
One Electron Energy -5954.75638079 Eh
Two Electron Energy 2442.60547265 Eh
Potential Energy -3319.40647144 Eh
Kinetic Energy 1656.71480987 Eh
Virial Ratio 2.00360765

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.12157 2.21408 0.09251
y 6.40233 -6.28755 0.11478
z 6.13239 -5.84527 0.28712
μ [Debye] 0.82039

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root Spin Total energy (au) ∆E (eV) ∆E (cm-1) nm osc. strength Transition dipole moment
x y z Total
GS Singlet -61.103659 0.00 0 0.0000
1 singlet -60.951613 4.14 33370 299.672 5.70E-04 7.32E-02 1.57E-02 -2.62E-03 7.50E-02
2 singlet -60.951407 4.14 33415 299.267 1.89E-04 -3.86E-02 -1.92E-02 4.80E-04 4.32E-02
3 singlet -60.946762 4.27 34435 290.407 4.78E-01 -2.07 -4.68E-01 -2.49E-01 2.13
4 singlet -60.936521 4.55 36682 272.613 2.27E-02 1.20E-01 -2.87E-01 -3.26E-01 4.51E-01
5 singlet -60.933663 4.63 37310 268.031 3.27E-02 1.06E-01 -2.88E-01 -4.40E-01 5.37E-01
6 singlet -60.927368 4.80 38691 258.460 1.31E-01 3.16E-01 8.58E-01 -5.32E-01 1.05
7 singlet -60.925440 4.85 39114 255.663 1.60E-01 -3.33E-01 6.38E-01 9.10E-01 1.16
8 singlet -60.922615 4.93 39734 251.673 1.52E-01 1.02 -1.91E-01 4.15E-01 1.12
9 singlet -60.919785 5.00 40356 247.800 1.29E-01 -9.45E-01 -3.96E-01 6.72E-02 1.02
10 singlet -60.916704 5.09 41032 243.717 4.27E-03 1.42E-01 1.14E-01 3.15E-02 1.85E-01
11 singlet -60.916293 5.10 41122 243.182 1.83E-03 -1.18E-01 -2.24E-02 -1.57E-02 1.21E-01
12 singlet -60.915393 5.12 41319 242.019 1.53E-02 3.41E-01 3.75E-02 6.62E-02 3.49E-01
13 singlet -60.914492 5.15 41517 240.866 1.05E-03 -8.49E-02 1.27E-03 3.34E-02 9.13E-02
14 singlet -60.909116 5.29 42697 234.211 8.64E-03 2.20E-01 6.54E-02 -1.17E-01 2.58E-01
15 singlet -60.908964 5.30 42730 234.028 1.39E-03 -2.30E-02 -9.79E-02 -2.46E-02 1.03E-01
16 singlet -60.906446 5.37 43283 231.040 2.29E-02 8.20E-02 -2.68E-01 -3.09E-01 4.18E-01
17 singlet -60.905427 5.39 43507 229.852 3.83E-01 -1.60 -5.51E-01 -1.79E-01 1.70
18 singlet -60.901450 5.50 44379 225.332 9.48E-02 3.36E-01 -4.36E-01 -6.32E-01 8.38E-01
19 singlet -60.897645 5.61 45215 221.169 2.87E-03 6.80E-02 3.07E-02 1.23E-01 1.44E-01
20 singlet -60.896940 5.63 45369 220.415 1.77E-02 -9.26E-02 3.16E-01 -1.43E-01 3.59E-01
21 singlet -60.896658 5.63 45431 220.115 8.31E-02 -2.90E-02 5.74E-01 -5.21E-01 7.76E-01
22 singlet -60.895928 5.65 45591 219.342 2.56E-02 9.20E-02 3.40E-01 -2.47E-01 4.30E-01
23 singlet -60.893984 5.71 46018 217.308 4.35E-03 -9.39E-02 -7.56E-02 -1.28E-01 1.76E-01
24 singlet -60.893722 5.71 46076 217.037 1.34E-03 1.59E-02 1.11E-02 -9.61E-02 9.80E-02
25 singlet -60.892373 5.75 46372 215.651 1.56E-03 4.74E-03 -4.08E-02 9.70E-02 1.05E-01
26 singlet -60.892227 5.75 46404 215.502 1.13E-02 -2.24E-01 1.73E-01 6.49E-03 2.84E-01
27 singlet -60.891206 5.78 46628 214.466 2.33E-02 -7.63E-02 -2.17E-01 -3.34E-01 4.05E-01
28 singlet -60.890293 5.81 46828 213.548 4.61E-02 -5.37E-01 -1.62E-01 9.28E-02 5.69E-01
29 singlet -60.888351 5.86 47254 211.622 4.56E-03 -4.60E-02 1.60E-01 -6.16E-02 1.78E-01
30 singlet -60.886851 5.90 47584 210.158 1.30E-04 -2.63E-02 9.69E-03 1.05E-02 2.99E-02
31 singlet -60.885921 5.92 47788 209.261 2.12E-04 -4.15E-03 -3.74E-02 6.93E-03 3.82E-02
32 singlet -60.884811 5.96 48031 208.199 2.45E-01 -3.26E-01 9.51E-01 -8.16E-01 1.29
33 singlet -60.882572 6.02 48523 206.091 3.28E-02 8.92E-03 -3.38E-01 3.29E-01 4.72E-01
34 singlet -60.881833 6.04 48685 205.404 6.05E-03 -8.96E-02 -1.74E-01 4.80E-02 2.02E-01
35 singlet -60.879946 6.09 49099 203.672 2.77E-03 3.59E-02 8.56E-02 -9.99E-02 1.36E-01
36 singlet -60.879626 6.10 49169 203.381 2.30E-02 -1.07E-01 1.52E-01 3.45E-01 3.93E-01
37 singlet -60.879165 6.11 49271 202.963 1.23E-02 -7.82E-03 2.86E-01 8.04E-03 2.86E-01
38 singlet -60.877397 6.16 49658 201.378 3.03E-03 -1.01E-01 -5.12E-02 8.46E-02 1.41E-01
39 singlet -60.876355 6.19 49887 200.454 3.15E-03 6.26E-02 -1.25E-01 3.48E-02 1.44E-01
40 singlet -60.875392 6.21 50099 199.608 4.22E-03 5.06E-02 1.55E-01 -3.37E-02 1.66E-01
41 singlet -60.875108 6.22 50161 199.361 2.35E-02 -1.99E-02 7.50E-02 3.85E-01 3.92E-01
42 singlet -60.875031 6.22 50178 199.294 1.87E-02 3.46E-02 -3.48E-01 1.51E-02 3.50E-01
43 singlet -60.873947 6.25 50416 198.353 5.24E-03 -1.40E-01 6.48E-02 -1.01E-01 1.85E-01
44 singlet -60.873475 6.26 50519 197.946 1.08E-02 2.58E-01 5.70E-02 2.42E-02 2.66E-01
45 singlet -60.871677 6.31 50914 196.412 2.48E-02 2.13E-01 -2.26E-01 -2.52E-01 4.00E-01
46 singlet -60.871216 6.32 51015 196.023 1.43E-02 7.71E-02 1.64E-01 2.44E-01 3.04E-01
47 singlet -60.870027 6.36 51276 195.024 5.61E-03 -1.49E-01 -1.84E-02 -1.16E-01 1.89E-01
48 singlet -60.869757 6.36 51335 194.800 4.27E-03 -8.91E-02 8.70E-02 1.08E-01 1.65E-01
49 singlet -60.868847 6.39 51535 194.044 6.73E-03 1.34E-01 -1.03E-01 1.18E-01 2.07E-01
50 singlet -60.868288 6.40 51658 193.584 1.99E-03 -1.73E-02 6.35E-02 -9.13E-02 1.12E-01
51 singlet -60.867960 6.41 51730 193.315 2.43E-03 -6.76E-02 -7.74E-02 7.02E-02 1.24E-01
52 singlet -60.867868 6.42 51750 193.239 3.69E-04 4.46E-02 1.86E-02 3.06E-03 4.84E-02
53 singlet -60.867233 6.43 51889 192.720 1.64E-03 2.59E-02 5.99E-02 -7.87E-02 1.02E-01
54 singlet -60.865934 6.47 52174 191.667 6.78E-03 -8.80E-02 8.67E-02 1.65E-01 2.06E-01
55 singlet -60.862694 6.56 52886 189.090 1.91E-03 -8.39E-02 -5.48E-02 4.32E-02 1.09E-01
56 singlet -60.862521 6.56 52924 188.954 2.64E-03 -3.04E-02 -8.97E-02 8.64E-02 1.28E-01
57 singlet -60.862256 6.57 52982 188.747 4.28E-04 2.74E-03 -3.55E-02 -3.73E-02 5.15E-02
58 singlet -60.861225 6.60 53208 187.944 7.31E-03 -6.24E-02 1.14E-01 1.68E-01 2.12E-01
59 singlet -60.859701 6.64 53542 186.770 6.26E-03 -9.44E-02 1.49E-01 -8.60E-02 1.96E-01
60 singlet -60.859094 6.65 53676 186.306 2.29E-02 2.53E-03 -8.57E-02 3.65E-01 3.75E-01
61 singlet -60.858189 6.68 53874 185.619 2.01E-01 1.21E-01 -9.15E-01 6.13E-01 1.10
62 singlet -60.856271 6.73 54295 184.180 4.24E-02 3.14E-01 3.97E-01 -2.75E-02 5.07E-01
63 singlet -60.856074 6.74 54338 184.034 5.48E-01 5.29E-01 1.43 -9.96E-01 1.82
64 singlet -60.855688 6.75 54423 183.747 6.99E-03 -1.12E-01 1.43E-01 9.62E-02 2.05E-01
65 singlet -60.854423 6.78 54701 182.815 6.09E-02 -4.44E-01 1.88E-01 -3.65E-01 6.05E-01
66 singlet -60.853873 6.80 54822 182.412 2.79E-02 -2.82E-01 -7.27E-02 2.87E-01 4.09E-01
67 singlet -60.853541 6.81 54894 182.170 7.08E-02 -1.20E-01 4.80E-01 -4.23E-01 6.51E-01
68 singlet -60.853394 6.81 54927 182.063 1.92E-02 -1.88E-02 -3.20E-01 1.11E-01 3.39E-01
69 singlet -60.853058 6.82 55000 181.819 2.38E-02 -3.88E-02 3.46E-01 -1.46E-01 3.77E-01
70 singlet -60.852724 6.83 55074 181.577 1.89E-02 2.68E-01 -1.33E-01 1.52E-01 3.36E-01
71 singlet -60.852600 6.83 55101 181.487 1.33E-02 -1.94E-01 -2.01E-01 2.95E-02 2.82E-01
72 singlet -60.852151 6.84 55199 181.163 2.10E-03 -2.48E-02 -6.94E-02 8.41E-02 1.11E-01
73 singlet -60.851805 6.85 55275 180.915 1.48E-02 9.73E-03 1.87E-01 -2.30E-01 2.96E-01
74 singlet -60.851692 6.86 55300 180.834 4.96E-02 2.46E-01 4.18E-01 -2.43E-01 5.43E-01
75 singlet -60.850869 6.88 55481 180.245 2.12E-02 -4.29E-02 3.48E-01 -4.81E-02 3.54E-01
76 singlet -60.849935 6.90 55686 179.581 7.51E-02 4.32E-02 -4.62E-01 4.78E-01 6.66E-01
77 singlet -60.849339 6.92 55816 179.161 4.96E-02 -3.26E-01 3.50E-01 -2.51E-01 5.41E-01
78 singlet -60.848673 6.94 55963 178.692 2.06E-01 6.25E-01 -5.66E-01 7.07E-01 1.10
79 singlet -60.848247 6.95 56056 178.394 2.01E-02 2.51E-01 1.90E-01 -1.37E-01 3.44E-01
80 singlet -60.847658 6.97 56186 177.984 4.83E-03 1.17E-01 -3.35E-02 1.15E-01 1.68E-01
81 singlet -60.846517 7.00 56436 177.194 8.14E-02 1.57E-02 -5.03E-01 4.70E-01 6.89E-01
82 singlet -60.846011 7.01 56547 176.846 4.71E-03 -6.98E-02 1.36E-01 6.19E-02 1.65E-01
83 singlet -60.845988 7.01 56552 176.830 3.27E-02 -5.17E-02 -3.23E-01 2.88E-01 4.36E-01
84 singlet -60.845374 7.03 56687 176.410 9.27E-02 -1.00E-01 6.26E-01 -3.69E-01 7.34E-01
85 singlet -60.844761 7.04 56821 175.992 4.65E-02 1.62E-01 -2.77E-01 -4.07E-01 5.19E-01
86 singlet -60.843626 7.08 57070 175.224 4.22E-03 4.14E-02 7.09E-02 -1.32E-01 1.56E-01
87 singlet -60.843217 7.09 57160 174.949 9.83E-03 -2.50E-02 -1.15E-02 -2.36E-01 2.38E-01
88 singlet -60.842769 7.10 57259 174.648 1.61E-02 -1.88E-01 2.39E-01 -1.64E-02 3.04E-01
89 singlet -60.842317 7.11 57358 174.346 1.98E-02 1.56E-01 1.82E-01 2.36E-01 3.37E-01
90 singlet -60.839919 7.18 57884 172.761 1.76E-02 -2.22E-01 8.18E-02 -2.10E-01 3.16E-01
91 singlet -60.839474 7.19 57982 172.470 1.58E-02 -1.33E-01 -3.42E-02 2.66E-01 3.00E-01
92 singlet -60.838840 7.21 58121 172.057 4.33E-02 1.80E-01 4.39E-01 1.42E-01 4.95E-01
93 singlet -60.838593 7.21 58175 171.897 1.25E-02 5.05E-02 1.25E-01 -2.29E-01 2.66E-01
94 singlet -60.838480 7.22 58200 171.824 7.88E-02 6.57E-01 7.95E-02 -8.26E-02 6.67E-01
95 singlet -60.837354 7.25 58447 171.097 1.24E-02 -6.74E-02 2.36E-01 -9.93E-02 2.65E-01
96 singlet -60.837169 7.25 58488 170.978 6.28E-03 1.79E-01 -3.24E-03 -5.66E-02 1.88E-01
97 singlet -60.836565 7.27 58620 170.592 6.66E-03 9.72E-02 6.15E-02 1.55E-01 1.93E-01
98 singlet -60.836302 7.28 58678 170.424 3.36E-03 2.75E-02 -1.34E-01 -6.55E-03 1.37E-01
99 singlet -60.835967 7.28 58751 170.211 2.86E-02 -3.66E-01 -1.59E-01 3.25E-02 4.00E-01
100 singlet -60.835527 7.30 58848 169.932 4.68E-03 5.28E-02 7.79E-02 1.31E-01 1.61E-01
101 singlet -60.835342 7.30 58889 169.814 1.05E-02 -1.98E-01 6.98E-02 -1.22E-01 2.43E-01
102 singlet -60.834893 7.31 58987 169.530 1.54E-03 -1.75E-02 -9.02E-02 -1.31E-02 9.28E-02
103 singlet -60.834331 7.33 59110 169.177 5.41E-04 2.38E-02 -3.62E-02 3.35E-02 5.49E-02
104 singlet -60.833882 7.34 59209 168.895 8.36E-03 9.17E-02 -1.78E-01 7.96E-02 2.15E-01
105 singlet -60.833572 7.35 59277 168.701 2.80E-03 3.33E-02 -1.04E-02 -1.19E-01 1.24E-01
106 singlet -60.833384 7.35 59318 168.584 1.23E-03 6.54E-02 -1.05E-02 4.93E-02 8.26E-02
107 singlet -60.832529 7.38 59506 168.052 1.97E-03 9.28E-02 4.74E-02 7.70E-03 1.04E-01
108 singlet -60.831754 7.40 59676 167.573 3.71E-03 1.23E-01 9.23E-03 7.14E-02 1.43E-01
109 singlet -60.830337 7.44 59987 166.704 9.33E-04 -1.21E-02 6.81E-02 -1.82E-02 7.15E-02
110 singlet -60.829988 7.45 60064 166.492 4.60E-03 1.07E-01 1.12E-01 3.37E-02 1.58E-01
111 singlet -60.829476 7.46 60176 166.181 3.50E-03 -8.67E-03 -1.37E-01 1.75E-02 1.38E-01
112 singlet -60.829149 7.47 60248 165.983 1.95E-02 2.94E-01 1.23E-02 1.41E-01 3.27E-01
113 singlet -60.828250 7.49 60445 165.441 1.47E-02 2.81E-01 -3.28E-02 8.94E-03 2.83E-01
114 singlet -60.827550 7.51 60599 165.022 6.14E-04 3.09E-02 -1.69E-02 -4.57E-02 5.77E-02
115 singlet -60.827375 7.52 60637 164.917 5.40E-04 -5.29E-02 8.38E-03 -7.90E-03 5.41E-02
116 singlet -60.826548 7.54 60819 164.425 4.39E-03 1.50E-01 -1.06E-02 -3.15E-02 1.54E-01
117 singlet -60.826240 7.55 60886 164.242 4.92E-03 -1.38E-01 -6.27E-02 5.86E-02 1.63E-01
118 singlet -60.824410 7.60 61288 163.166 1.75E-03 -5.19E-02 -3.51E-02 7.40E-02 9.70E-02
119 singlet -60.824032 7.61 61371 162.946 1.76E-03 4.59E-02 8.02E-02 -3.00E-02 9.72E-02
120 singlet -60.823809 7.61 61420 162.816 6.00E-02 -5.51E-01 -7.73E-02 -1.11E-01 5.67E-01
121 singlet -60.823490 7.62 61490 162.631 7.28E-05 2.10E-04 -1.01E-02 1.69E-02 1.97E-02
122 singlet -60.822490 7.65 61709 162.052 7.56E-03 9.19E-02 1.73E-01 -4.36E-02 2.00E-01
123 singlet -60.821944 7.67 61829 161.738 5.95E-03 -1.74E-01 -3.50E-02 -2.49E-03 1.78E-01
124 singlet -60.821618 7.67 61901 161.551 2.35E-02 -3.37E-01 -7.37E-02 -7.75E-02 3.53E-01
125 singlet -60.820803 7.70 62079 161.086 1.52E-02 -1.50E-01 2.46E-02 2.40E-01 2.84E-01
126 singlet -60.820456 7.71 62156 160.888 6.38E-03 -5.69E-02 1.65E-01 5.68E-02 1.83E-01
127 singlet -60.820319 7.71 62186 160.810 5.55E-03 1.69E-01 -1.36E-02 2.03E-02 1.71E-01
128 singlet -60.819929 7.72 62271 160.589 8.32E-03 -1.61E-01 -2.40E-02 -1.32E-01 2.09E-01
129 singlet -60.819099 7.74 62453 160.121 1.53E-03 -2.04E-02 2.57E-02 8.38E-02 9.00E-02
130 singlet -60.818794 7.75 62520 159.949 2.39E-03 -1.58E-02 -1.11E-01 -7.42E-03 1.12E-01
131 singlet -60.818637 7.76 62555 159.862 3.76E-03 -8.66E-02 -9.49E-02 5.74E-02 1.40E-01
132 singlet -60.817530 7.79 62798 159.243 3.37E-03 8.89E-02 -1.32E-02 -9.81E-02 1.33E-01
133 singlet -60.817409 7.79 62824 159.176 1.05E-02 1.40E-01 1.53E-01 -1.09E-01 2.35E-01
134 singlet -60.816948 7.80 62926 158.920 1.26E-03 -2.05E-02 7.09E-02 3.40E-02 8.13E-02
135 singlet -60.816209 7.82 63088 158.511 3.66E-03 -1.30E-01 4.63E-02 2.22E-03 1.38E-01
136 singlet -60.816026 7.83 63128 158.410 1.00E-02 4.24E-02 1.97E-01 -1.06E-01 2.28E-01
137 singlet -60.815688 7.84 63202 158.224 2.64E-03 3.17E-02 8.64E-02 -7.29E-02 1.17E-01
138 singlet -60.815420 7.84 63261 158.077 5.94E-03 -6.54E-02 -1.29E-01 9.93E-02 1.75E-01
139 singlet -60.815312 7.85 63285 158.018 2.39E-03 -4.41E-02 -3.94E-02 -9.46E-02 1.11E-01
140 singlet -60.815115 7.85 63328 157.910 5.87E-04 -1.13E-02 -5.30E-02 -1.08E-02 5.53E-02
141 singlet -60.814277 7.87 63512 157.453 1.32E-03 -1.10E-02 -7.33E-02 -3.71E-02 8.30E-02
142 singlet -60.814091 7.88 63553 157.351 3.44E-03 4.96E-02 1.23E-01 8.71E-03 1.33E-01
143 singlet -60.813291 7.90 63728 156.918 2.03E-02 2.82E-01 1.55E-01 3.30E-02 3.24E-01
144 singlet -60.812633 7.92 63873 156.563 2.32E-02 -1.52E-01 -2.25E-01 -2.13E-01 3.46E-01
145 singlet -60.812121 7.93 63985 156.289 3.02E-02 -1.94E-01 1.11E-01 3.24E-01 3.94E-01
146 singlet -60.811989 7.94 64014 156.218 8.06E-02 -6.42E-01 -3.65E-02 -8.40E-04 6.43E-01
147 singlet -60.811756 7.94 64065 156.093 3.38E-04 -1.12E-03 1.03E-02 -4.03E-02 4.17E-02
148 singlet -60.811227 7.96 64181 155.810 1.02E-03 7.19E-02 3.82E-03 -6.28E-03 7.23E-02
149 singlet -60.810925 7.97 64247 155.650 7.50E-03 -1.91E-01 4.09E-02 -3.61E-03 1.96E-01
150 singlet -60.810633 7.97 64312 155.495 2.52E-03 -2.09E-02 -4.15E-02 -1.03E-01 1.13E-01
151 singlet -60.810471 7.98 64347 155.409 2.10E-03 8.38E-02 -5.96E-02 -1.33E-02 1.03E-01
152 singlet -60.810200 7.99 64407 155.265 5.27E-03 1.30E-01 5.04E-02 -8.54E-02 1.64E-01
153 singlet -60.809943 7.99 64463 155.129 1.44E-03 -8.41E-02 1.71E-02 5.19E-03 8.60E-02
154 singlet -60.808433 8.03 64794 154.336 2.31E-02 -2.70E-01 -1.82E-01 -1.06E-01 3.43E-01
155 singlet -60.808247 8.04 64835 154.239 6.63E-03 1.68E-01 -5.64E-02 4.62E-02 1.83E-01
156 singlet -60.807559 8.06 64986 153.881 2.91E-03 7.04E-03 1.06E-01 -5.81E-02 1.21E-01
157 singlet -60.807168 8.07 65072 153.677 1.25E-03 -3.86E-02 -6.92E-02 9.15E-03 7.98E-02
158 singlet -60.806808 8.08 65151 153.491 1.21E-03 -4.68E-02 -2.57E-02 -5.71E-02 7.82E-02
159 singlet -60.806528 8.09 65212 153.347 5.28E-03 1.33E-01 8.05E-02 -4.82E-02 1.63E-01
160 singlet -60.806287 8.09 65265 153.222 3.64E-03 -9.28E-02 9.20E-02 -3.60E-02 1.35E-01
161 singlet -60.806014 8.10 65325 153.082 1.06E-02 -2.22E-01 -3.61E-02 -5.46E-02 2.32E-01
162 singlet -60.805837 8.10 65364 152.991 1.38E-02 2.92E-02 -8.45E-02 2.48E-01 2.64E-01
163 singlet -60.805604 8.11 65415 152.871 3.35E-03 -1.28E-01 -4.08E-03 -1.68E-02 1.29E-01
164 singlet -60.805087 8.12 65529 152.607 5.64E-04 -1.12E-02 4.01E-02 3.30E-02 5.31E-02
165 singlet -60.804417 8.14 65676 152.265 3.08E-03 -3.06E-02 6.33E-02 1.02E-01 1.24E-01
166 singlet -60.803282 8.17 65925 151.689 1.13E-02 1.57E-01 1.76E-01 2.86E-02 2.38E-01
167 singlet -60.802460 8.20 66105 151.275 1.92E-02 -2.49E-01 -7.24E-02 1.68E-01 3.09E-01
168 singlet -60.801848 8.21 66240 150.969 6.03E-03 -1.40E-01 -7.91E-02 -6.39E-02 1.73E-01
169 singlet -60.801722 8.22 66267 150.906 1.39E-02 2.50E-01 1.12E-02 -8.07E-02 2.63E-01
170 singlet -60.801519 8.22 66312 150.804 1.30E-02 -1.67E-01 -1.67E-01 -9.36E-02 2.54E-01
171 singlet -60.801218 8.23 66378 150.654 1.02E-02 -1.23E-01 1.88E-01 -1.74E-02 2.25E-01
172 singlet -60.800970 8.24 66432 150.531 5.46E-03 3.34E-02 1.47E-01 6.50E-02 1.64E-01
173 singlet -60.800783 8.24 66473 150.438 1.15E-02 1.00E-01 9.06E-02 1.96E-01 2.38E-01
174 singlet -60.799619 8.27 66729 149.862 3.42E-02 -3.21E-01 -1.31E-01 -2.19E-01 4.10E-01
175 singlet -60.799422 8.28 66772 149.765 5.72E-02 -4.69E-01 -2.43E-01 4.80E-02 5.31E-01
176 singlet -60.799370 8.28 66784 149.739 2.03E-02 -2.03E-01 1.89E-01 1.50E-01 3.16E-01
177 singlet -60.798795 8.30 66910 149.457 1.71E-02 2.53E-01 -9.75E-02 1.02E-01 2.90E-01
178 singlet -60.798661 8.30 66939 149.391 6.93E-03 1.46E-01 9.84E-02 -5.31E-02 1.84E-01
179 singlet -60.798305 8.31 67017 149.217 7.05E-03 4.80E-02 1.23E-01 -1.31E-01 1.86E-01
180 singlet -60.798003 8.32 67084 149.069 6.56E-03 -1.72E-01 -4.83E-02 -4.98E-03 1.79E-01
181 singlet -60.797685 8.33 67153 148.914 2.69E-02 -1.49E-01 2.02E-01 2.62E-01 3.63E-01
182 singlet -60.797438 8.33 67207 148.795 1.91E-02 2.55E-01 1.65E-01 3.21E-02 3.06E-01
183 singlet -60.797319 8.34 67234 148.737 8.48E-03 -1.69E-01 2.34E-02 -1.11E-01 2.03E-01
184 singlet -60.797178 8.34 67265 148.668 3.04E-02 1.70E-01 1.08E-01 3.28E-01 3.85E-01
185 singlet -60.796807 8.35 67346 148.489 1.08E-02 7.67E-02 2.16E-01 1.58E-02 2.29E-01
186 singlet -60.796543 8.36 67404 148.361 4.94E-03 -1.27E-01 -7.47E-02 4.91E-02 1.55E-01
187 singlet -60.796160 8.37 67488 148.176 2.80E-03 -1.79E-02 9.61E-02 6.41E-02 1.16E-01
188 singlet -60.795661 8.38 67598 147.936 2.63E-02 -1.95E-01 2.79E-01 -1.07E-01 3.57E-01
189 singlet -60.795213 8.39 67696 147.721 2.02E-03 1.22E-02 -3.05E-02 9.36E-02 9.92E-02
190 singlet -60.795011 8.40 67740 147.624 2.19E-02 -3.13E-01 2.29E-02 -8.73E-02 3.26E-01
191 singlet -60.794754 8.41 67797 147.502 2.52E-03 4.55E-02 9.06E-02 -4.44E-02 1.10E-01
192 singlet -60.794659 8.41 67817 147.456 1.87E-03 -8.26E-02 4.57E-02 1.25E-02 9.52E-02
193 singlet -60.794354 8.42 67884 147.311 1.32E-02 7.08E-02 -1.98E-01 -1.40E-01 2.53E-01
194 singlet -60.793915 8.43 67981 147.102 9.57E-03 -1.06E-01 6.68E-02 1.75E-01 2.15E-01
195 singlet -60.793773 8.43 68012 147.035 5.82E-03 9.88E-02 1.35E-01 -1.22E-02 1.67E-01
196 singlet -60.793506 8.44 68070 146.908 7.99E-03 9.45E-02 1.52E-01 8.13E-02 1.96E-01
197 singlet -60.793120 8.45 68155 146.726 2.98E-03 -6.25E-02 -8.20E-03 -1.02E-01 1.20E-01
198 singlet -60.792861 8.46 68212 146.603 5.16E-03 6.44E-03 -1.46E-01 -5.80E-02 1.57E-01
199 singlet -60.792410 8.47 68311 146.391 3.36E-03 -3.02E-02 -4.11E-02 -1.16E-01 1.27E-01
200 singlet -60.792206 8.47 68356 146.295 2.22E-03 -5.73E-02 7.41E-02 4.40E-02 1.03E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.14Osc. strength : 5.70E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.6954 81a -1.0668 7.49
77a -6.6954 82a -0.8618 25.56
77a -6.6954 83a -0.6612 1.14
78a -6.6772 81a -1.0668 49.24
78a -6.6772 82a -0.8618 13.08
79a -6.5169 81a -1.0668 1.09

2 singlet∆E (eV): 4.14Osc. strength : 1.89E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.6954 81a -1.0668 49.41
77a -6.6954 82a -0.8618 13.1
78a -6.6772 81a -1.0668 7.91
78a -6.6772 82a -0.8618 26.24
78a -6.6772 83a -0.6612 1.2

3 singlet∆E (eV): 4.27Osc. strength : 4.78E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -6.0908 81a -1.0668 96.13

4 singlet∆E (eV): 4.55Osc. strength : 2.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -6.5169 81a -1.0668 1.6
80a -6.0908 82a -0.8618 42.95
80a -6.0908 83a -0.6612 50.64

5 singlet∆E (eV): 4.63Osc. strength : 3.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -6.0908 82a -0.8618 51.52
80a -6.0908 83a -0.6612 43.29

6 singlet∆E (eV): 4.80Osc. strength : 1.31E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 81a -1.0668 1.62
72a -8.3624 82a -0.8618 1.31
75a -7.3287 83a -0.6612 3.38
79a -6.5169 82a -0.8618 2.26
80a -6.0908 84a -0.4837 87.15

7 singlet∆E (eV): 4.85Osc. strength : 1.60E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3287 81a -1.0668 1.72
79a -6.5169 81a -1.0668 90.77
80a -6.0908 82a -0.8618 1.77

8 singlet∆E (eV): 4.93Osc. strength : 1.52E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -7.1643 84a -0.4837 2.73
79a -6.5169 82a -0.8618 56.77
79a -6.5169 83a -0.6612 34.62

9 singlet∆E (eV): 5.00Osc. strength : 1.29E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -7.1643 84a -0.4837 1.27
79a -6.5169 82a -0.8618 33.18
79a -6.5169 83a -0.6612 54.97
80a -6.0908 84a -0.4837 3.02

10 singlet∆E (eV): 5.09Osc. strength : 4.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -7.1643 83a -0.6612 1.94
77a -6.6954 82a -0.8618 1.88
77a -6.6954 83a -0.6612 34.31
77a -6.6954 84a -0.4837 2.94
78a -6.6772 83a -0.6612 4.79
78a -6.6772 84a -0.4837 10.99
79a -6.5169 84a -0.4837 37.41

11 singlet∆E (eV): 5.10Osc. strength : 1.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -7.1643 83a -0.6612 2.04
77a -6.6954 83a -0.6612 4.5
77a -6.6954 84a -0.4837 17.26
78a -6.6772 82a -0.8618 2.64
78a -6.6772 83a -0.6612 41.01
79a -6.5169 84a -0.4837 28.32

12 singlet∆E (eV): 5.12Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -6.5169 86a 0.1378 4.28
80a -6.0908 85a -0.1382 91.52

13 singlet∆E (eV): 5.15Osc. strength : 1.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -7.1643 83a -0.6612 1.76
77a -6.6954 82a -0.8618 1.79
77a -6.6954 83a -0.6612 22.05
77a -6.6954 84a -0.4837 6.04
78a -6.6772 82a -0.8618 1.48
78a -6.6772 83a -0.6612 16.25
78a -6.6772 84a -0.4837 25.06
79a -6.5169 84a -0.4837 21.64

14 singlet∆E (eV): 5.29Osc. strength : 8.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.6954 81a -1.0668 22
77a -6.6954 82a -0.8618 13.64
78a -6.6772 81a -1.0668 19.45
78a -6.6772 82a -0.8618 40.78
78a -6.6772 83a -0.6612 1.06

15 singlet∆E (eV): 5.30Osc. strength : 1.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.6954 81a -1.0668 19.81
77a -6.6954 82a -0.8618 42.45
78a -6.6772 81a -1.0668 21.3
78a -6.6772 82a -0.8618 13.58

16 singlet∆E (eV): 5.37Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -6.5169 85a -0.1382 35.24
80a -6.0908 86a 0.1378 60.55

17 singlet∆E (eV): 5.39Osc. strength : 3.83E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3287 82a -0.8618 10.11
76a -7.1643 81a -1.0668 80.91
76a -7.1643 82a -0.8618 1.04

18 singlet∆E (eV): 5.50Osc. strength : 9.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3287 81a -1.0668 58.73
76a -7.1643 82a -0.8618 31.43

19 singlet∆E (eV): 5.61Osc. strength : 2.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.6954 83a -0.6612 24.51
77a -6.6954 84a -0.4837 8.77
77a -6.6954 86a 0.1378 1.56
78a -6.6772 83a -0.6612 15.2
78a -6.6772 84a -0.4837 42.83
78a -6.6772 85a -0.1382 2.93

20 singlet∆E (eV): 5.63Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.6954 84a -0.4837 17.63
77a -6.6954 85a -0.1382 11.06
77a -6.6954 86a 0.1378 21.73
78a -6.6772 83a -0.6612 6.65
78a -6.6772 85a -0.1382 31.47
78a -6.6772 86a 0.1378 1.97
78a -6.6772 88a 0.4349 1.74
79a -6.5169 85a -0.1382 1.17

21 singlet∆E (eV): 5.63Osc. strength : 8.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.6954 83a -0.6612 2.35
77a -6.6954 84a -0.4837 2.78
77a -6.6954 85a -0.1382 31.14
77a -6.6954 86a 0.1378 4.62
77a -6.6954 88a 0.4349 1.91
78a -6.6772 84a -0.4837 3.66
78a -6.6772 85a -0.1382 17.85
78a -6.6772 86a 0.1378 25.53
78a -6.6772 88a 0.4349 1.2
79a -6.5169 85a -0.1382 1.47

22 singlet∆E (eV): 5.65Osc. strength : 2.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.6954 83a -0.6612 7.85
77a -6.6954 84a -0.4837 41.3
77a -6.6954 85a -0.1382 13.28
77a -6.6954 86a 0.1378 3.7
78a -6.6772 83a -0.6612 10.03
78a -6.6772 84a -0.4837 10.41
78a -6.6772 85a -0.1382 3.07
78a -6.6772 86a 0.1378 6

23 singlet∆E (eV): 5.71Osc. strength : 4.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3287 81a -1.0668 7.79
76a -7.1643 82a -0.8618 11.14
76a -7.1643 83a -0.6612 5.78
79a -6.5169 85a -0.1382 7.01
79a -6.5169 86a 0.1378 2.38
80a -6.0908 86a 0.1378 5.73
80a -6.0908 87a 0.3491 48.47
80a -6.0908 88a 0.4349 5.23

24 singlet∆E (eV): 5.71Osc. strength : 1.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3287 81a -1.0668 17.63
76a -7.1643 81a -1.0668 1.03
76a -7.1643 82a -0.8618 39.1
76a -7.1643 83a -0.6612 10.66
79a -6.5169 84a -0.4837 1.03
79a -6.5169 85a -0.1382 1.78
79a -6.5169 86a 0.1378 1.41
80a -6.0908 87a 0.3491 16.83
80a -6.0908 88a 0.4349 3.83

25 singlet∆E (eV): 5.75Osc. strength : 1.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3287 85a -0.1382 1.07
78a -6.6772 85a -0.1382 2.22
79a -6.5169 85a -0.1382 48.08
79a -6.5169 89a 0.6771 1.26
80a -6.0908 86a 0.1378 27.71
80a -6.0908 87a 0.3491 13.55
80a -6.0908 88a 0.4349 1.33

26 singlet∆E (eV): 5.75Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3287 82a -0.8618 6.12
76a -7.1643 81a -1.0668 1.41
76a -7.1643 83a -0.6612 4.51
76a -7.1643 85a -0.1382 4.96
79a -6.5169 86a 0.1378 12.82
80a -6.0908 87a 0.3491 16.01
80a -6.0908 88a 0.4349 45.17
80a -6.0908 89a 0.6771 1.05

27 singlet∆E (eV): 5.78Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3287 81a -1.0668 8.1
75a -7.3287 84a -0.4837 4.94
76a -7.1643 82a -0.8618 10.37
76a -7.1643 83a -0.6612 58.07
79a -6.5169 84a -0.4837 1.99
79a -6.5169 86a 0.1378 1.4
80a -6.0908 88a 0.4349 4.53

28 singlet∆E (eV): 5.81Osc. strength : 4.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3287 81a -1.0668 1.81
75a -7.3287 82a -0.8618 73.86
76a -7.1643 81a -1.0668 9.67
76a -7.1643 83a -0.6612 1.45
76a -7.1643 84a -0.4837 1.11
79a -6.5169 82a -0.8618 1.28
79a -6.5169 86a 0.1378 1.72
80a -6.0908 88a 0.4349 4.21

29 singlet∆E (eV): 5.86Osc. strength : 4.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2774 81a -1.0668 2
73a -8.2774 83a -0.6612 8.61
73a -8.2774 84a -0.4837 6.01
74a -8.1688 81a -1.0668 9.56
74a -8.1688 83a -0.6612 44.71
74a -8.1688 84a -0.4837 16.73
75a -7.3287 83a -0.6612 1.35
76a -7.1643 83a -0.6612 1.2
78a -6.6772 84a -0.4837 1.01

30 singlet∆E (eV): 5.90Osc. strength : 1.30E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -7.1643 85a -0.1382 6.21
76a -7.1643 88a 0.4349 1.01
79a -6.5169 86a 0.1378 34.12
79a -6.5169 87a 0.3491 2.1
80a -6.0908 85a -0.1382 1.32
80a -6.0908 88a 0.4349 27.28
80a -6.0908 89a 0.6771 17.22
80a -6.0908 90a 0.8083 3.47
80a -6.0908 93a 1.0566 1.38

31 singlet∆E (eV): 5.92Osc. strength : 2.12E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2774 81a -1.0668 8.95
73a -8.2774 82a -0.8618 1.06
73a -8.2774 83a -0.6612 28.7
73a -8.2774 84a -0.4837 26.62
74a -8.1688 81a -1.0668 5.79
74a -8.1688 83a -0.6612 8.87
74a -8.1688 84a -0.4837 9.45
78a -6.6772 84a -0.4837 1.63

32 singlet∆E (eV): 5.96Osc. strength : 2.45E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 81a -1.0668 7.36
72a -8.3624 82a -0.8618 7.11
73a -8.2774 81a -1.0668 1.82
74a -8.1688 81a -1.0668 2.04
75a -7.3287 83a -0.6612 63.37
76a -7.1643 84a -0.4837 7.9
79a -6.5169 87a 0.3491 1.11
80a -6.0908 84a -0.4837 1
80a -6.0908 89a 0.6771 2.1

33 singlet∆E (eV): 6.02Osc. strength : 3.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3287 83a -0.6612 13.69
75a -7.3287 84a -0.4837 4.54
76a -7.1643 83a -0.6612 3.18
76a -7.1643 84a -0.4837 68.87
79a -6.5169 83a -0.6612 2.52

34 singlet∆E (eV): 6.04Osc. strength : 6.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -7.1643 84a -0.4837 1.7
79a -6.5169 86a 0.1378 13.02
79a -6.5169 87a 0.3491 30.62
80a -6.0908 88a 0.4349 1.51
80a -6.0908 89a 0.6771 36.09
80a -6.0908 90a 0.8083 7.68
80a -6.0908 93a 1.0566 1.15

35 singlet∆E (eV): 6.09Osc. strength : 2.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.3624 81a -1.0668 1.27
73a -8.2774 81a -1.0668 4.24
73a -8.2774 82a -0.8618 3.95
73a -8.2774 83a -0.6612 3.15
74a -8.1688 81a -1.0668 24.4
74a -8.1688 82a -0.8618 12.03
74a -8.1688 83a -0.6612 1.47
74a -8.1688 84a -0.4837 4.69
75a -7.3287 83a -0.6612 3.54
75a -7.3287 84a -0.4837 32.54

36 singlet∆E (eV): 6.10Osc. strength : 2.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3287 85a -0.1382 16.56
76a -7.1643 86a 0.1378 12.81
79a -6.5169 88a 0.4349 32.18
79a -6.5169 89a 0.6771 2.08
79a -6.5169 90a 0.8083 1.21
80a -6.0908 91a 0.8706 23.07
80a -6.0908 92a 0.9937 2.08

37 singlet∆E (eV): 6.11Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 82a -0.8618 1.47
72a -8.3624 81a -1.0668 1.96
73a -8.2774 82a -0.8618 2.99
73a -8.2774 83a -0.6612 1.02
74a -8.1688 81a -1.0668 24.6
74a -8.1688 82a -0.8618 6.87
74a -8.1688 83a -0.6612 2.61
74a -8.1688 84a -0.4837 2.2
75a -7.3287 84a -0.4837 44.68
76a -7.1643 83a -0.6612 2.34

38 singlet∆E (eV): 6.16Osc. strength : 3.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2774 81a -1.0668 38.67
73a -8.2774 82a -0.8618 14.75
73a -8.2774 83a -0.6612 2.98
73a -8.2774 84a -0.4837 5.21
74a -8.1688 81a -1.0668 5.65
74a -8.1688 82a -0.8618 14.63
74a -8.1688 83a -0.6612 1.55
74a -8.1688 84a -0.4837 1.58
79a -6.5169 91a 0.8706 1.1
80a -6.0908 90a 0.8083 5

39 singlet∆E (eV): 6.19Osc. strength : 3.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2774 81a -1.0668 4.36
73a -8.2774 82a -0.8618 1.3
74a -8.1688 82a -0.8618 2.24
76a -7.1643 85a -0.1382 1.05
77a -6.6954 85a -0.1382 1.16
79a -6.5169 86a 0.1378 10.68
79a -6.5169 87a 0.3491 8.57
79a -6.5169 91a 0.8706 5.89
80a -6.0908 85a -0.1382 1.7
80a -6.0908 89a 0.6771 8.93

40 singlet∆E (eV): 6.21Osc. strength : 4.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.6954 85a -0.1382 3.74
77a -6.6954 86a 0.1378 24.09
77a -6.6954 91a 0.8706 2.75
78a -6.6772 85a -0.1382 29.62
78a -6.6772 86a 0.1378 10.06
78a -6.6772 88a 0.4349 4.57
78a -6.6772 89a 0.6771 5.64
78a -6.6772 90a 0.8083 2.88
80a -6.0908 90a 0.8083 1
80a -6.0908 91a 0.8706 4.08

41 singlet∆E (eV): 6.22Osc. strength : 2.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -7.1643 91a 0.8706 1.29
77a -6.6954 85a -0.1382 9.08
77a -6.6954 88a 0.4349 1.05
77a -6.6954 89a 0.6771 1.43
78a -6.6772 86a 0.1378 9.37
78a -6.6772 91a 0.8706 1.08
79a -6.5169 88a 0.4349 8.04
79a -6.5169 89a 0.6771 5.61
79a -6.5169 90a 0.8083 3.5
79a -6.5169 92a 0.9937 1.62

42 singlet∆E (eV): 6.22Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.6954 85a -0.1382 23.9
77a -6.6954 86a 0.1378 13.54
77a -6.6954 88a 0.4349 2.71
77a -6.6954 89a 0.6771 4.48
77a -6.6954 90a 0.8083 2.18
77a -6.6954 91a 0.8706 1.7
78a -6.6772 85a -0.1382 5.92
78a -6.6772 86a 0.1378 16.52
78a -6.6772 88a 0.4349 1.12
78a -6.6772 89a 0.6771 1.08

43 singlet∆E (eV): 6.25Osc. strength : 5.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3287 86a 0.1378 1.04
76a -7.1643 85a -0.1382 7.73
78a -6.6772 86a 0.1378 1.76
79a -6.5169 86a 0.1378 8.15
79a -6.5169 91a 0.8706 3.27
79a -6.5169 92a 0.9937 1.08
79a -6.5169 93a 1.0566 2.2
80a -6.0908 85a -0.1382 1.63
80a -6.0908 91a 0.8706 3.14
80a -6.0908 92a 0.9937 12.34

44 singlet∆E (eV): 6.26Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3287 86a 0.1378 6.41
76a -7.1643 85a -0.1382 38.64
77a -6.6954 89a 0.6771 1
78a -6.6772 87a 0.3491 1.38
79a -6.5169 86a 0.1378 2.05
79a -6.5169 87a 0.3491 13.84
79a -6.5169 91a 0.8706 1.11
80a -6.0908 89a 0.6771 18.94
80a -6.0908 90a 0.8083 2.11
80a -6.0908 92a 0.9937 2.62

45 singlet∆E (eV): 6.31Osc. strength : 2.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3287 85a -0.1382 15.68
76a -7.1643 85a -0.1382 6.69
76a -7.1643 86a 0.1378 8.37
77a -6.6954 87a 0.3491 1.93
78a -6.6772 89a 0.6771 1.16
79a -6.5169 87a 0.3491 14.82
79a -6.5169 88a 0.4349 9.2
79a -6.5169 89a 0.6771 2.42
79a -6.5169 93a 1.0566 1.13
80a -6.0908 89a 0.6771 2.14

46 singlet∆E (eV): 6.32Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3287 85a -0.1382 17.64
75a -7.3287 86a 0.1378 2.75
76a -7.1643 85a -0.1382 12.06
76a -7.1643 86a 0.1378 5.93
79a -6.5169 87a 0.3491 23.95
79a -6.5169 88a 0.4349 2.45
79a -6.5169 89a 0.6771 1.12
80a -6.0908 89a 0.6771 3.34
80a -6.0908 90a 0.8083 13.03
80a -6.0908 91a 0.8706 4.9

47 singlet∆E (eV): 6.36Osc. strength : 5.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.6954 85a -0.1382 1.29
77a -6.6954 87a 0.3491 1.41
77a -6.6954 89a 0.6771 12.07
77a -6.6954 91a 0.8706 1.26
77a -6.6954 93a 1.0566 4.1
77a -6.6954 94a 1.0779 3.73
78a -6.6772 86a 0.1378 9.07
78a -6.6772 87a 0.3491 33.17
78a -6.6772 89a 0.6771 4.16
78a -6.6772 91a 0.8706 12.76

48 singlet∆E (eV): 6.36Osc. strength : 4.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3287 85a -0.1382 1.28
77a -6.6954 86a 0.1378 10.31
77a -6.6954 87a 0.3491 28.38
77a -6.6954 89a 0.6771 3.12
77a -6.6954 91a 0.8706 12.65
77a -6.6954 92a 0.9937 5.64
77a -6.6954 94a 1.0779 1.23
78a -6.6772 85a -0.1382 1.52
78a -6.6772 86a 0.1378 1.19
78a -6.6772 87a 0.3491 2.86

49 singlet∆E (eV): 6.39Osc. strength : 6.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -6.5169 88a 0.4349 2.34
79a -6.5169 91a 0.8706 4.31
79a -6.5169 96a 1.3829 1.05
80a -6.0908 90a 0.8083 6.73
80a -6.0908 93a 1.0566 3.36
80a -6.0908 94a 1.0779 68.13
80a -6.0908 95a 1.1191 3.77

50 singlet∆E (eV): 6.40Osc. strength : 1.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 82a -0.8618 1.01
72a -8.3624 81a -1.0668 9.58
75a -7.3287 85a -0.1382 1.81
76a -7.1643 86a 0.1378 1.16
76a -7.1643 87a 0.3491 1.06
78a -6.6772 91a 0.8706 1.17
79a -6.5169 88a 0.4349 21.45
79a -6.5169 90a 0.8083 3
80a -6.0908 91a 0.8706 4.07
80a -6.0908 92a 0.9937 24.92

51 singlet∆E (eV): 6.41Osc. strength : 2.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.3624 81a -1.0668 1.35
77a -6.6954 85a -0.1382 1.35
77a -6.6954 87a 0.3491 9.21
77a -6.6954 88a 0.4349 2.52
77a -6.6954 90a 0.8083 13.86
77a -6.6954 91a 0.8706 5.62
77a -6.6954 92a 0.9937 2.47
77a -6.6954 93a 1.0566 1.43
77a -6.6954 94a 1.0779 5.27
77a -6.6954 95a 1.1191 1.96

52 singlet∆E (eV): 6.42Osc. strength : 3.69E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.3624 81a -1.0668 1.82
77a -6.6954 86a 0.1378 2.29
77a -6.6954 87a 0.3491 19.5
77a -6.6954 90a 0.8083 1.24
77a -6.6954 91a 0.8706 10.69
77a -6.6954 93a 1.0566 1.67
77a -6.6954 95a 1.1191 1.1
78a -6.6772 85a -0.1382 1.38
78a -6.6772 87a 0.3491 11.81
78a -6.6772 88a 0.4349 2.75

53 singlet∆E (eV): 6.43Osc. strength : 1.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 82a -0.8618 3.81
72a -8.3624 81a -1.0668 41.57
73a -8.2774 82a -0.8618 1.91
75a -7.3287 84a -0.4837 2.95
77a -6.6954 86a 0.1378 1.28
77a -6.6954 87a 0.3491 6.18
77a -6.6954 91a 0.8706 1.42
78a -6.6772 90a 0.8083 2.08
79a -6.5169 84a -0.4837 1.03
79a -6.5169 88a 0.4349 3.88

54 singlet∆E (eV): 6.47Osc. strength : 6.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.3624 81a -1.0668 8.95
75a -7.3287 84a -0.4837 1.01
75a -7.3287 85a -0.1382 1.86
76a -7.1643 87a 0.3491 4
77a -6.6954 87a 0.3491 3
78a -6.6772 90a 0.8083 1.14
79a -6.5169 88a 0.4349 4.7
79a -6.5169 89a 0.6771 14.97
79a -6.5169 90a 0.8083 7.64
80a -6.0908 91a 0.8706 2.52

55 singlet∆E (eV): 6.56Osc. strength : 1.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2774 81a -1.0668 2.74
73a -8.2774 82a -0.8618 2.01
74a -8.1688 81a -1.0668 2.87
74a -8.1688 82a -0.8618 10.1
74a -8.1688 84a -0.4837 1.14
77a -6.6954 86a 0.1378 4.55
77a -6.6954 92a 0.9937 2.62
77a -6.6954 93a 1.0566 1.48
77a -6.6954 95a 1.1191 1.23
78a -6.6772 88a 0.4349 61

56 singlet∆E (eV): 6.56Osc. strength : 2.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2774 81a -1.0668 11.7
73a -8.2774 82a -0.8618 7.32
73a -8.2774 84a -0.4837 1.95
74a -8.1688 81a -1.0668 12.13
74a -8.1688 82a -0.8618 41.24
74a -8.1688 84a -0.4837 3.26
78a -6.6772 88a 0.4349 14.24

57 singlet∆E (eV): 6.57Osc. strength : 4.28E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.6954 88a 0.4349 74.19
77a -6.6954 89a 0.6771 2.12
77a -6.6954 90a 0.8083 1.56
77a -6.6954 94a 1.0779 1.28
77a -6.6954 97a 1.5146 1.7
78a -6.6772 86a 0.1378 5.57
78a -6.6772 92a 0.9937 3.8
78a -6.6772 93a 1.0566 2.15
78a -6.6772 95a 1.1191 1.68

58 singlet∆E (eV): 6.60Osc. strength : 7.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.3624 81a -1.0668 3.52
75a -7.3287 85a -0.1382 7.28
79a -6.5169 88a 0.4349 1.66
79a -6.5169 89a 0.6771 45.98
79a -6.5169 93a 1.0566 2.7
80a -6.0908 91a 0.8706 3.47
80a -6.0908 92a 0.9937 6.55
80a -6.0908 95a 1.1191 13.32
80a -6.0908 96a 1.3829 3.26

59 singlet∆E (eV): 6.64Osc. strength : 6.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 81a -1.0668 1.96
72a -8.3624 81a -1.0668 2.49
72a -8.3624 82a -0.8618 2.44
73a -8.2774 81a -1.0668 16.28
73a -8.2774 82a -0.8618 50.22
73a -8.2774 84a -0.4837 3.76
74a -8.1688 81a -1.0668 5.32
74a -8.1688 82a -0.8618 5.56
74a -8.1688 84a -0.4837 2.73
75a -7.3287 85a -0.1382 1.27

60 singlet∆E (eV): 6.65Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 81a -1.0668 1.33
72a -8.3624 81a -1.0668 3.35
75a -7.3287 85a -0.1382 12.72
76a -7.1643 86a 0.1378 3.15
76a -7.1643 87a 0.3491 2.85
79a -6.5169 90a 0.8083 32.92
79a -6.5169 92a 0.9937 5.8
79a -6.5169 93a 1.0566 6.04
79a -6.5169 94a 1.0779 2.2
80a -6.0908 92a 0.9937 2.36

61 singlet∆E (eV): 6.68Osc. strength : 2.01E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 81a -1.0668 6.94
72a -8.3624 82a -0.8618 3.91
73a -8.2774 81a -1.0668 1.09
73a -8.2774 82a -0.8618 2.5
75a -7.3287 83a -0.6612 1.25
75a -7.3287 85a -0.1382 2.53
75a -7.3287 86a 0.1378 8.68
75a -7.3287 87a 0.3491 1.67
76a -7.1643 85a -0.1382 4.95
76a -7.1643 86a 0.1378 7.72

62 singlet∆E (eV): 6.73Osc. strength : 4.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3287 85a -0.1382 10.27
75a -7.3287 86a 0.1378 1.6
76a -7.1643 86a 0.1378 28.45
76a -7.1643 88a 0.4349 1.3
77a -6.6954 89a 0.6771 1.47
78a -6.6772 87a 0.3491 1.76
79a -6.5169 85a -0.1382 1.98
79a -6.5169 90a 0.8083 8.09
79a -6.5169 91a 0.8706 4.72
79a -6.5169 93a 1.0566 11.83

63 singlet∆E (eV): 6.74Osc. strength : 5.48E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 81a -1.0668 15.04
72a -8.3624 82a -0.8618 10.78
72a -8.3624 83a -0.6612 4.17
73a -8.2774 82a -0.8618 1.48
75a -7.3287 83a -0.6612 2.82
75a -7.3287 85a -0.1382 1.68
75a -7.3287 86a 0.1378 2.19
75a -7.3287 87a 0.3491 2.87
76a -7.1643 84a -0.4837 1.77
76a -7.1643 85a -0.1382 2.06

64 singlet∆E (eV): 6.75Osc. strength : 6.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3287 85a -0.1382 1.42
75a -7.3287 89a 0.6771 1.69
76a -7.1643 86a 0.1378 8.38
76a -7.1643 87a 0.3491 2.74
77a -6.6954 87a 0.3491 2.86
78a -6.6772 89a 0.6771 2.7
79a -6.5169 89a 0.6771 12.51
79a -6.5169 92a 0.9937 3.92
79a -6.5169 93a 1.0566 5.72
79a -6.5169 94a 1.0779 16.85

65 singlet∆E (eV): 6.78Osc. strength : 6.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 81a -1.0668 5.53
72a -8.3624 83a -0.6612 6.3
73a -8.2774 84a -0.4837 1.98
74a -8.1688 83a -0.6612 1.91
75a -7.3287 85a -0.1382 1.12
75a -7.3287 86a 0.1378 17.21
76a -7.1643 85a -0.1382 2.17
76a -7.1643 86a 0.1378 1.66
76a -7.1643 89a 0.6771 1.38
76a -7.1643 90a 0.8083 1.05

66 singlet∆E (eV): 6.80Osc. strength : 2.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.3624 82a -0.8618 2.47
72a -8.3624 83a -0.6612 3.06
75a -7.3287 86a 0.1378 4.01
76a -7.1643 87a 0.3491 1.17
77a -6.6954 86a 0.1378 1.06
77a -6.6954 87a 0.3491 13.79
77a -6.6954 90a 0.8083 1.52
77a -6.6954 92a 0.9937 1.16
77a -6.6954 95a 1.1191 2.12
77a -6.6954 96a 1.3829 1.27

67 singlet∆E (eV): 6.81Osc. strength : 7.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 81a -1.0668 8.57
73a -8.2774 84a -0.4837 9.17
74a -8.1688 83a -0.6612 11.61
74a -8.1688 84a -0.4837 12.22
75a -7.3287 87a 0.3491 4.44
76a -7.1643 87a 0.3491 1.61
76a -7.1643 89a 0.6771 3.22
79a -6.5169 90a 0.8083 1.93
79a -6.5169 91a 0.8706 6.61
79a -6.5169 92a 0.9937 12.02

68 singlet∆E (eV): 6.81Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2774 82a -0.8618 1.49
73a -8.2774 83a -0.6612 6.49
73a -8.2774 84a -0.4837 5.17
74a -8.1688 81a -1.0668 1.28
74a -8.1688 83a -0.6612 10.79
74a -8.1688 84a -0.4837 25.14
75a -7.3287 86a 0.1378 1.64
75a -7.3287 87a 0.3491 3.39
76a -7.1643 87a 0.3491 2.13
76a -7.1643 89a 0.6771 1.45

69 singlet∆E (eV): 6.82Osc. strength : 2.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 81a -1.0668 4.84
72a -8.3624 82a -0.8618 1.3
73a -8.2774 83a -0.6612 2.49
74a -8.1688 84a -0.4837 1.67
75a -7.3287 87a 0.3491 4.92
75a -7.3287 89a 0.6771 1.91
76a -7.1643 87a 0.3491 11.63
76a -7.1643 89a 0.6771 3.44
76a -7.1643 91a 0.8706 2.11
78a -6.6772 90a 0.8083 1.74

70 singlet∆E (eV): 6.83Osc. strength : 1.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 81a -1.0668 10.47
72a -8.3624 82a -0.8618 9.69
72a -8.3624 83a -0.6612 5.97
73a -8.2774 83a -0.6612 11.4
73a -8.2774 84a -0.4837 1.63
74a -8.1688 84a -0.4837 6.83
75a -7.3287 86a 0.1378 15.96
76a -7.1643 85a -0.1382 2.12
76a -7.1643 87a 0.3491 7.35
76a -7.1643 88a 0.4349 1.97

71 singlet∆E (eV): 6.83Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 81a -1.0668 1.53
72a -8.3624 82a -0.8618 9.85
72a -8.3624 83a -0.6612 5.25
73a -8.2774 83a -0.6612 1.9
74a -8.1688 84a -0.4837 2.37
75a -7.3287 86a 0.1378 8.48
77a -6.6954 87a 0.3491 2.2
77a -6.6954 89a 0.6771 26.34
77a -6.6954 93a 1.0566 2.99
77a -6.6954 95a 1.1191 1.78

72 singlet∆E (eV): 6.84Osc. strength : 2.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.3624 82a -0.8618 1.7
72a -8.3624 85a -0.1382 1.63
75a -7.3287 86a 0.1378 4.38
75a -7.3287 87a 0.3491 2.33
75a -7.3287 89a 0.6771 1.89
75a -7.3287 90a 0.8083 1.65
76a -7.1643 87a 0.3491 42.44
76a -7.1643 93a 1.0566 1.12
78a -6.6772 89a 0.6771 1.51
79a -6.5169 89a 0.6771 1.3

73 singlet∆E (eV): 6.85Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 81a -1.0668 15.99
72a -8.3624 82a -0.8618 10.44
73a -8.2774 82a -0.8618 2.28
73a -8.2774 83a -0.6612 23.56
73a -8.2774 84a -0.4837 25.7
74a -8.1688 83a -0.6612 8.97
74a -8.1688 84a -0.4837 3.22
76a -7.1643 87a 0.3491 1.37

74 singlet∆E (eV): 6.86Osc. strength : 4.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 81a -1.0668 1.05
72a -8.3624 83a -0.6612 3.43
75a -7.3287 87a 0.3491 19.98
76a -7.1643 87a 0.3491 1.22
76a -7.1643 89a 0.6771 3.56
76a -7.1643 90a 0.8083 3.92
76a -7.1643 93a 1.0566 1.51
77a -6.6954 89a 0.6771 3.66
79a -6.5169 91a 0.8706 10.84
79a -6.5169 93a 1.0566 3.99

75 singlet∆E (eV): 6.88Osc. strength : 2.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 82a -0.8618 3.39
72a -8.3624 81a -1.0668 1.12
77a -6.6954 86a 0.1378 4.7
77a -6.6954 87a 0.3491 1.11
77a -6.6954 89a 0.6771 1.78
77a -6.6954 90a 0.8083 6.66
77a -6.6954 91a 0.8706 2.34
77a -6.6954 92a 0.9937 3
77a -6.6954 93a 1.0566 3.8
77a -6.6954 99a 1.8382 2.28

76 singlet∆E (eV): 6.90Osc. strength : 7.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 82a -0.8618 1.36
75a -7.3287 86a 0.1378 2.43
77a -6.6954 89a 0.6771 1.05
77a -6.6954 90a 0.8083 34.51
77a -6.6954 92a 0.9937 2.94
77a -6.6954 93a 1.0566 14.14
77a -6.6954 94a 1.0779 1.2
77a -6.6954 95a 1.1191 2.42
78a -6.6772 86a 0.1378 3.29
78a -6.6772 87a 0.3491 1.58

77 singlet∆E (eV): 6.92Osc. strength : 4.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 82a -0.8618 19.59
72a -8.3624 81a -1.0668 4.92
72a -8.3624 82a -0.8618 3.3
72a -8.3624 83a -0.6612 6.73
78a -6.6772 90a 0.8083 4.93
78a -6.6772 93a 1.0566 2.72
79a -6.5169 90a 0.8083 2.7
79a -6.5169 94a 1.0779 20.33
80a -6.0908 96a 1.3829 16.98
80a -6.0908 98a 1.7691 2.69

78 singlet∆E (eV): 6.94Osc. strength : 2.06E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 81a -1.0668 2.48
71a -8.5221 82a -0.8618 1.58
71a -8.5221 84a -0.4837 1.14
72a -8.3624 82a -0.8618 17.6
72a -8.3624 83a -0.6612 46.21
73a -8.2774 84a -0.4837 2.48
75a -7.3287 87a 0.3491 2.91
77a -6.6954 89a 0.6771 1.03
79a -6.5169 94a 1.0779 4.06
79a -6.5169 95a 1.1191 1.24

79 singlet∆E (eV): 6.95Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 82a -0.8618 6.17
75a -7.3287 87a 0.3491 6.19
77a -6.6954 90a 0.8083 1.47
79a -6.5169 91a 0.8706 1.67
79a -6.5169 92a 0.9937 19.69
79a -6.5169 93a 1.0566 8.9
80a -6.0908 96a 1.3829 1.17
80a -6.0908 97a 1.5146 42.52

80 singlet∆E (eV): 6.97Osc. strength : 4.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 82a -0.8618 42.24
71a -8.5221 83a -0.6612 6.02
72a -8.3624 81a -1.0668 2.65
75a -7.3287 88a 0.4349 1.05
78a -6.6772 90a 0.8083 1.61
79a -6.5169 93a 1.0566 1.88
79a -6.5169 94a 1.0779 15.92
80a -6.0908 96a 1.3829 11.82
80a -6.0908 97a 1.5146 3.9

81 singlet∆E (eV): 7.00Osc. strength : 8.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 81a -1.0668 1.3
72a -8.3624 82a -0.8618 1.47
72a -8.3624 83a -0.6612 1.35
75a -7.3287 86a 0.1378 8.49
76a -7.1643 88a 0.4349 62.4
78a -6.6772 94a 1.0779 1.17
79a -6.5169 92a 0.9937 3.29
79a -6.5169 95a 1.1191 3.57

82 singlet∆E (eV): 7.01Osc. strength : 4.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 83a -0.6612 4.53
72a -8.3624 84a -0.4837 2.2
75a -7.3287 88a 0.4349 2
76a -7.1643 88a 0.4349 1.99
77a -6.6954 91a 0.8706 5.63
77a -6.6954 92a 0.9937 11.32
77a -6.6954 94a 1.0779 2.56
77a -6.6954 95a 1.1191 3.18
77a -6.6954 96a 1.3829 3.23
77a -6.6954 98a 1.7691 3.09

83 singlet∆E (eV): 7.01Osc. strength : 3.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 83a -0.6612 1.3
72a -8.3624 82a -0.8618 1.11
72a -8.3624 83a -0.6612 1.16
75a -7.3287 87a 0.3491 12.16
75a -7.3287 91a 0.8706 1.1
76a -7.1643 88a 0.4349 8.88
76a -7.1643 89a 0.6771 2.19
77a -6.6954 88a 0.4349 1.08
77a -6.6954 92a 0.9937 1.05
77a -6.6954 93a 1.0566 1.42

84 singlet∆E (eV): 7.03Osc. strength : 9.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 83a -0.6612 1.07
72a -8.3624 82a -0.8618 1.34
72a -8.3624 84a -0.4837 1.05
75a -7.3287 87a 0.3491 1.6
75a -7.3287 88a 0.4349 2.74
77a -6.6954 88a 0.4349 1.8
77a -6.6954 90a 0.8083 1.46
77a -6.6954 92a 0.9937 8.11
77a -6.6954 93a 1.0566 6.84
77a -6.6954 94a 1.0779 14.45

85 singlet∆E (eV): 7.04Osc. strength : 4.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 82a -0.8618 6.44
71a -8.5221 83a -0.6612 28.46
72a -8.3624 84a -0.4837 8.94
75a -7.3287 88a 0.4349 15.3
77a -6.6954 91a 0.8706 1.88
77a -6.6954 93a 1.0566 4.91
77a -6.6954 94a 1.0779 2.99
78a -6.6772 90a 0.8083 3.56
78a -6.6772 93a 1.0566 2.53
78a -6.6772 94a 1.0779 4.91

86 singlet∆E (eV): 7.08Osc. strength : 4.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 83a -0.6612 1.86
75a -7.3287 88a 0.4349 2.18
77a -6.6954 88a 0.4349 4.35
77a -6.6954 89a 0.6771 3.04
77a -6.6954 90a 0.8083 1.09
77a -6.6954 91a 0.8706 5.75
77a -6.6954 92a 0.9937 3.99
77a -6.6954 93a 1.0566 15.98
77a -6.6954 94a 1.0779 17.85
77a -6.6954 96a 1.3829 1.19

87 singlet∆E (eV): 7.09Osc. strength : 9.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 83a -0.6612 1.05
72a -8.3624 84a -0.4837 1.24
75a -7.3287 88a 0.4349 7.47
77a -6.6954 88a 0.4349 2.08
77a -6.6954 89a 0.6771 1.08
77a -6.6954 91a 0.8706 7.22
77a -6.6954 92a 0.9937 14.19
77a -6.6954 93a 1.0566 2.49
77a -6.6954 94a 1.0779 3.6
77a -6.6954 95a 1.1191 1.83

88 singlet∆E (eV): 7.10Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 83a -0.6612 38.3
72a -8.3624 84a -0.4837 3.06
74a -8.1688 85a -0.1382 1.14
75a -7.3287 88a 0.4349 34.34
76a -7.1643 86a 0.1378 1.36
76a -7.1643 92a 0.9937 1.33
77a -6.6954 92a 0.9937 1.44
78a -6.6772 92a 0.9937 1.77

89 singlet∆E (eV): 7.11Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 83a -0.6612 5.59
72a -8.3624 84a -0.4837 69.12
74a -8.1688 85a -0.1382 1.89
75a -7.3287 88a 0.4349 9.33

90 singlet∆E (eV): 7.18Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 84a -0.4837 4.04
74a -8.1688 85a -0.1382 7.31
75a -7.3287 87a 0.3491 13.61
75a -7.3287 91a 0.8706 1.29
75a -7.3287 92a 0.9937 1.54
76a -7.1643 89a 0.6771 13.34
76a -7.1643 94a 1.0779 1.7
77a -6.6954 92a 0.9937 1.18
77a -6.6954 95a 1.1191 1.08
78a -6.6772 92a 0.9937 2.32

91 singlet∆E (eV): 7.19Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -8.1688 85a -0.1382 1.66
75a -7.3287 89a 0.6771 1.19
76a -7.1643 87a 0.3491 1.25
79a -6.5169 94a 1.0779 5.55
79a -6.5169 97a 1.5146 3.63
80a -6.0908 98a 1.7691 72.32
80a -6.0908 99a 1.8382 1.6

92 singlet∆E (eV): 7.21Osc. strength : 4.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 84a -0.4837 2.34
73a -8.2774 85a -0.1382 3.81
73a -8.2774 87a 0.3491 1.88
74a -8.1688 85a -0.1382 16.62
75a -7.3287 87a 0.3491 2.83
75a -7.3287 88a 0.4349 2.43
76a -7.1643 89a 0.6771 2.88
77a -6.6954 91a 0.8706 2.05
77a -6.6954 92a 0.9937 5.7
77a -6.6954 95a 1.1191 6

93 singlet∆E (eV): 7.21Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 84a -0.4837 22.74
73a -8.2774 85a -0.1382 5.62
74a -8.1688 85a -0.1382 21.56
74a -8.1688 86a 0.1378 1.71
74a -8.1688 87a 0.3491 2.88
77a -6.6954 89a 0.6771 3.19
77a -6.6954 93a 1.0566 1.4
78a -6.6772 91a 0.8706 4.4
78a -6.6772 92a 0.9937 11.17
78a -6.6772 95a 1.1191 11.86

94 singlet∆E (eV): 7.22Osc. strength : 7.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 84a -0.4837 53.89
72a -8.3624 83a -0.6612 1.75
72a -8.3624 84a -0.4837 2.53
74a -8.1688 85a -0.1382 17.72
77a -6.6954 89a 0.6771 1.08
77a -6.6954 95a 1.1191 1.44
78a -6.6772 95a 1.1191 4.42
79a -6.5169 96a 1.3829 1.84

95 singlet∆E (eV): 7.25Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2774 85a -0.1382 1.92
74a -8.1688 85a -0.1382 7.66
75a -7.3287 86a 0.1378 1.13
75a -7.3287 89a 0.6771 1.09
75a -7.3287 91a 0.8706 1.96
76a -7.1643 89a 0.6771 20.58
76a -7.1643 90a 0.8083 12.14
76a -7.1643 91a 0.8706 2.22
77a -6.6954 91a 0.8706 2.72
77a -6.6954 92a 0.9937 3.02

96 singlet∆E (eV): 7.25Osc. strength : 6.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2774 85a -0.1382 1.98
74a -8.1688 85a -0.1382 6.65
75a -7.3287 91a 0.8706 1.54
76a -7.1643 89a 0.6771 11.35
76a -7.1643 90a 0.8083 6.97
77a -6.6954 91a 0.8706 4.71
77a -6.6954 92a 0.9937 6.22
77a -6.6954 95a 1.1191 16.53
78a -6.6772 89a 0.6771 2.14
78a -6.6772 94a 1.0779 3.82

97 singlet∆E (eV): 7.27Osc. strength : 6.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3287 90a 0.8083 1.14
76a -7.1643 91a 0.8706 3.31
77a -6.6954 91a 0.8706 9.44
77a -6.6954 92a 0.9937 5.23
77a -6.6954 93a 1.0566 1.43
77a -6.6954 96a 1.3829 1.09
78a -6.6772 90a 0.8083 5.43
78a -6.6772 92a 0.9937 1.01
78a -6.6772 93a 1.0566 2.85
78a -6.6772 94a 1.0779 2.4

98 singlet∆E (eV): 7.28Osc. strength : 3.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3287 87a 0.3491 1.27
75a -7.3287 89a 0.6771 2.59
75a -7.3287 91a 0.8706 2.86
75a -7.3287 95a 1.1191 1.35
76a -7.1643 90a 0.8083 5.51
76a -7.1643 92a 0.9937 2.48
76a -7.1643 94a 1.0779 1.69
77a -6.6954 90a 0.8083 3.81
77a -6.6954 93a 1.0566 1.79
77a -6.6954 94a 1.0779 3.59

99 singlet∆E (eV): 7.28Osc. strength : 2.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 84a -0.4837 2.05
73a -8.2774 85a -0.1382 53.12
73a -8.2774 87a 0.3491 1.42
74a -8.1688 85a -0.1382 1
74a -8.1688 86a 0.1378 2.64
74a -8.1688 87a 0.3491 5.05
75a -7.3287 89a 0.6771 2.86
76a -7.1643 91a 0.8706 2.2
77a -6.6954 94a 1.0779 1.31
78a -6.6772 91a 0.8706 1.4

100 singlet∆E (eV): 7.30Osc. strength : 4.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 84a -0.4837 1.82
73a -8.2774 85a -0.1382 4.59
75a -7.3287 89a 0.6771 2.64
75a -7.3287 90a 0.8083 2.73
75a -7.3287 93a 1.0566 2.2
76a -7.1643 89a 0.6771 5.81
76a -7.1643 91a 0.8706 11.32
76a -7.1643 93a 1.0566 7.02
77a -6.6954 90a 0.8083 4.56
77a -6.6954 92a 0.9937 2.32

101 singlet∆E (eV): 7.30Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -7.1643 90a 0.8083 4.23
76a -7.1643 91a 0.8706 4.43
76a -7.1643 94a 1.0779 1.52
77a -6.6954 90a 0.8083 7.78
77a -6.6954 91a 0.8706 3.9
77a -6.6954 93a 1.0566 8.51
77a -6.6954 94a 1.0779 4.38
78a -6.6772 91a 0.8706 8.98
78a -6.6772 93a 1.0566 4.57
78a -6.6772 95a 1.1191 7.71

102 singlet∆E (eV): 7.31Osc. strength : 1.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.3624 85a -0.1382 1.76
75a -7.3287 89a 0.6771 10.64
75a -7.3287 91a 0.8706 1.39
76a -7.1643 87a 0.3491 1.59
76a -7.1643 90a 0.8083 3.21
76a -7.1643 91a 0.8706 3.7
76a -7.1643 92a 0.9937 3.21
77a -6.6954 91a 0.8706 9.03
77a -6.6954 93a 1.0566 1.31
77a -6.6954 95a 1.1191 17.75

103 singlet∆E (eV): 7.33Osc. strength : 5.41E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 86a 0.1378 1.64
72a -8.3624 85a -0.1382 8.87
75a -7.3287 89a 0.6771 11.18
75a -7.3287 91a 0.8706 2.48
75a -7.3287 93a 1.0566 1.09
76a -7.1643 87a 0.3491 3.36
76a -7.1643 90a 0.8083 1.64
76a -7.1643 92a 0.9937 3.61
76a -7.1643 93a 1.0566 9.4
77a -6.6954 93a 1.0566 1.01

104 singlet∆E (eV): 7.34Osc. strength : 8.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3287 88a 0.4349 1.86
75a -7.3287 90a 0.8083 2.49
75a -7.3287 92a 0.9937 1.72
76a -7.1643 90a 0.8083 1.5
76a -7.1643 91a 0.8706 3.44
76a -7.1643 92a 0.9937 4.41
76a -7.1643 93a 1.0566 10.65
79a -6.5169 92a 0.9937 1.12
79a -6.5169 96a 1.3829 6.85
79a -6.5169 97a 1.5146 17.93

105 singlet∆E (eV): 7.35Osc. strength : 2.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 86a 0.1378 4.95
72a -8.3624 85a -0.1382 32.57
75a -7.3287 89a 0.6771 2.18
75a -7.3287 90a 0.8083 5.53
75a -7.3287 91a 0.8706 1.88
75a -7.3287 92a 0.9937 2.36
75a -7.3287 95a 1.1191 1.36
76a -7.1643 87a 0.3491 4.11
76a -7.1643 89a 0.6771 1.61
76a -7.1643 91a 0.8706 4.28

106 singlet∆E (eV): 7.35Osc. strength : 1.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.3624 85a -0.1382 1.54
75a -7.3287 87a 0.3491 3.37
75a -7.3287 92a 0.9937 1.28
76a -7.1643 89a 0.6771 5.49
76a -7.1643 90a 0.8083 31.57
76a -7.1643 92a 0.9937 1.6
76a -7.1643 93a 1.0566 7.52
76a -7.1643 95a 1.1191 1.18
79a -6.5169 96a 1.3829 5.26
80a -6.0908 100a 1.8954 21.84

107 singlet∆E (eV): 7.38Osc. strength : 1.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 86a 0.1378 2.1
72a -8.3624 85a -0.1382 32.74
75a -7.3287 89a 0.6771 14.83
75a -7.3287 90a 0.8083 10.75
76a -7.1643 91a 0.8706 2.3
76a -7.1643 92a 0.9937 1.59
76a -7.1643 95a 1.1191 6.66
76a -7.1643 96a 1.3829 1.7
79a -6.5169 96a 1.3829 1.03
79a -6.5169 100a 1.8954 2.43

108 singlet∆E (eV): 7.40Osc. strength : 3.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 84a -0.4837 1.09
73a -8.2774 85a -0.1382 1.21
75a -7.3287 89a 0.6771 8.56
75a -7.3287 92a 0.9937 1.41
76a -7.1643 93a 1.0566 2.84
76a -7.1643 94a 1.0779 1.05
76a -7.1643 95a 1.1191 2.73
79a -6.5169 96a 1.3829 10.96
79a -6.5169 97a 1.5146 1.43
80a -6.0908 99a 1.8382 2.39

109 singlet∆E (eV): 7.44Osc. strength : 9.33E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3287 89a 0.6771 10.34
75a -7.3287 90a 0.8083 28.07
75a -7.3287 92a 0.9937 6.08
75a -7.3287 93a 1.0566 16.81
75a -7.3287 94a 1.0779 1.37
75a -7.3287 95a 1.1191 2.09
76a -7.1643 86a 0.1378 1.77
76a -7.1643 92a 0.9937 6.66
76a -7.1643 93a 1.0566 2.99
76a -7.1643 99a 1.8382 1.02

110 singlet∆E (eV): 7.45Osc. strength : 4.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 85a -0.1382 7.48
72a -8.3624 86a 0.1378 3
75a -7.3287 89a 0.6771 1.07
75a -7.3287 91a 0.8706 3.93
75a -7.3287 96a 1.3829 2.52
76a -7.1643 90a 0.8083 5.93
76a -7.1643 94a 1.0779 26.13
77a -6.6954 96a 1.3829 1.47
78a -6.6772 96a 1.3829 2.59
79a -6.5169 96a 1.3829 5.58

111 singlet∆E (eV): 7.46Osc. strength : 3.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 85a -0.1382 53.63
72a -8.3624 86a 0.1378 19.7
74a -8.1688 86a 0.1378 1.09
75a -7.3287 87a 0.3491 1.68
75a -7.3287 91a 0.8706 1.09
76a -7.1643 89a 0.6771 1.78
76a -7.1643 94a 1.0779 3.85
79a -6.5169 98a 1.7691 2.01

112 singlet∆E (eV): 7.47Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3287 93a 1.0566 1.29
76a -7.1643 91a 0.8706 1.96
76a -7.1643 93a 1.0566 3.53
76a -7.1643 94a 1.0779 3.38
76a -7.1643 97a 1.5146 1.13
77a -6.6954 92a 0.9937 1.73
77a -6.6954 94a 1.0779 4.19
77a -6.6954 95a 1.1191 1.19
77a -6.6954 96a 1.3829 5.93
77a -6.6954 97a 1.5146 2.73

113 singlet∆E (eV): 7.49Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3287 88a 0.4349 1.85
75a -7.3287 90a 0.8083 1.72
75a -7.3287 94a 1.0779 2.57
75a -7.3287 97a 1.5146 1.22
76a -7.1643 91a 0.8706 7.36
76a -7.1643 92a 0.9937 4.26
76a -7.1643 93a 1.0566 2.07
76a -7.1643 94a 1.0779 1.09
76a -7.1643 95a 1.1191 1.24
77a -6.6954 92a 0.9937 1.12

114 singlet∆E (eV): 7.51Osc. strength : 6.14E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3287 88a 0.4349 1.56
75a -7.3287 90a 0.8083 2.73
75a -7.3287 93a 1.0566 1.69
75a -7.3287 94a 1.0779 5.98
75a -7.3287 97a 1.5146 1.21
76a -7.1643 91a 0.8706 9.36
76a -7.1643 92a 0.9937 6.02
76a -7.1643 93a 1.0566 3.5
76a -7.1643 95a 1.1191 2.09
76a -7.1643 96a 1.3829 1.39

115 singlet∆E (eV): 7.52Osc. strength : 5.40E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3287 90a 0.8083 2.06
75a -7.3287 94a 1.0779 2.3
76a -7.1643 91a 0.8706 4.12
77a -6.6954 95a 1.1191 1.8
77a -6.6954 96a 1.3829 44.16
77a -6.6954 97a 1.5146 5.04
77a -6.6954 98a 1.7691 1.04
78a -6.6772 94a 1.0779 11.6
78a -6.6772 97a 1.5146 10.6

116 singlet∆E (eV): 7.54Osc. strength : 4.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3287 90a 0.8083 1.76
76a -7.1643 91a 0.8706 1.36
76a -7.1643 92a 0.9937 1.33
77a -6.6954 92a 0.9937 1.61
77a -6.6954 93a 1.0566 5.19
77a -6.6954 97a 1.5146 21.01
77a -6.6954 98a 1.7691 2.24
77a -6.6954 99a 1.8382 4.82
77a -6.6954 105a 2.3558 1.04
78a -6.6772 92a 0.9937 1.15

117 singlet∆E (eV): 7.55Osc. strength : 4.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3287 90a 0.8083 1.04
76a -7.1643 92a 0.9937 1.51
76a -7.1643 94a 1.0779 2.73
77a -6.6954 93a 1.0566 2.69
77a -6.6954 97a 1.5146 10.13
77a -6.6954 99a 1.8382 2.52
78a -6.6772 93a 1.0566 1.48
78a -6.6772 97a 1.5146 6.14
78a -6.6772 99a 1.8382 2.35
79a -6.5169 98a 1.7691 1.04

118 singlet∆E (eV): 7.60Osc. strength : 1.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3287 89a 0.6771 5.26
75a -7.3287 90a 0.8083 7.32
75a -7.3287 91a 0.8706 2.01
75a -7.3287 92a 0.9937 12.99
75a -7.3287 93a 1.0566 5.49
75a -7.3287 94a 1.0779 12.63
75a -7.3287 95a 1.1191 1.5
76a -7.1643 91a 0.8706 1.2
76a -7.1643 92a 0.9937 15.91
76a -7.1643 93a 1.0566 1.86

119 singlet∆E (eV): 7.61Osc. strength : 1.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3287 90a 0.8083 1.62
75a -7.3287 91a 0.8706 2.1
75a -7.3287 93a 1.0566 1.21
75a -7.3287 94a 1.0779 6.96
76a -7.1643 91a 0.8706 1.09
76a -7.1643 92a 0.9937 4.52
76a -7.1643 94a 1.0779 10.09
76a -7.1643 95a 1.1191 2.83
76a -7.1643 96a 1.3829 2.03
79a -6.5169 98a 1.7691 31.81

120 singlet∆E (eV): 7.61Osc. strength : 6.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -8.1688 86a 0.1378 5.14
75a -7.3287 91a 0.8706 13.27
75a -7.3287 92a 0.9937 7.17
75a -7.3287 93a 1.0566 4.9
75a -7.3287 95a 1.1191 2.42
76a -7.1643 88a 0.4349 1.93
76a -7.1643 95a 1.1191 1.57
76a -7.1643 97a 1.5146 2.26
77a -6.6954 94a 1.0779 1.95
77a -6.6954 100a 1.8954 1.28

121 singlet∆E (eV): 7.62Osc. strength : 7.28E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3287 91a 0.8706 5.91
75a -7.3287 92a 0.9937 1.42
75a -7.3287 94a 1.0779 1.03
76a -7.1643 92a 0.9937 1.86
76a -7.1643 93a 1.0566 1.37
79a -6.5169 97a 1.5146 6.58
79a -6.5169 98a 1.7691 4.99
80a -6.0908 99a 1.8382 1.66
80a -6.0908 102a 2.1683 22.13
80a -6.0908 103a 2.2376 42.04

122 singlet∆E (eV): 7.65Osc. strength : 7.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3287 88a 0.4349 1.47
75a -7.3287 89a 0.6771 1.62
75a -7.3287 90a 0.8083 1.31
75a -7.3287 91a 0.8706 1.88
75a -7.3287 92a 0.9937 7.88
75a -7.3287 93a 1.0566 7.3
75a -7.3287 94a 1.0779 13.29
76a -7.1643 89a 0.6771 1.04
76a -7.1643 91a 0.8706 2.01
76a -7.1643 92a 0.9937 5.68

123 singlet∆E (eV): 7.67Osc. strength : 5.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2774 85a -0.1382 1.89
74a -8.1688 86a 0.1378 53.85
75a -7.3287 91a 0.8706 7.38
75a -7.3287 92a 0.9937 2.03
75a -7.3287 93a 1.0566 3.69
76a -7.1643 92a 0.9937 1.71
76a -7.1643 94a 1.0779 1.6
76a -7.1643 95a 1.1191 7.65

124 singlet∆E (eV): 7.67Osc. strength : 2.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -8.1688 86a 0.1378 24.87
75a -7.3287 89a 0.6771 1.39
75a -7.3287 91a 0.8706 6.34
75a -7.3287 93a 1.0566 2.63
76a -7.1643 91a 0.8706 1.05
76a -7.1643 92a 0.9937 2.19
76a -7.1643 94a 1.0779 2.78
76a -7.1643 95a 1.1191 10.9
77a -6.6954 94a 1.0779 1.34
77a -6.6954 100a 1.8954 1.23

125 singlet∆E (eV): 7.70Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.6486 81a -1.0668 73.47
70a -9.6486 82a -0.8618 2.28
70a -9.6486 84a -0.4837 1.23
77a -6.6954 98a 1.7691 2.94
77a -6.6954 99a 1.8382 1.05
79a -6.5169 99a 1.8382 4
80a -6.0908 105a 2.3558 2.84

126 singlet∆E (eV): 7.71Osc. strength : 6.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.6486 81a -1.0668 3.75
76a -7.1643 92a 0.9937 1.49
76a -7.1643 95a 1.1191 3.54
77a -6.6954 94a 1.0779 1.56
77a -6.6954 98a 1.7691 20.21
77a -6.6954 99a 1.8382 4.2
77a -6.6954 100a 1.8954 1.31
78a -6.6772 94a 1.0779 1.86
78a -6.6772 98a 1.7691 9.22
78a -6.6772 100a 1.8954 2.16

127 singlet∆E (eV): 7.71Osc. strength : 5.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.6486 81a -1.0668 11.42
73a -8.2774 86a 0.1378 1.76
77a -6.6954 98a 1.7691 4.05
77a -6.6954 99a 1.8382 3.04
78a -6.6772 99a 1.8382 2.3
78a -6.6772 100a 1.8954 1.28
79a -6.5169 99a 1.8382 13.23
79a -6.5169 100a 1.8954 8.42
80a -6.0908 105a 2.3558 27.94
80a -6.0908 106a 2.5090 4.73

128 singlet∆E (eV): 7.72Osc. strength : 8.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2774 86a 0.1378 1.81
75a -7.3287 93a 1.0566 1.21
77a -6.6954 98a 1.7691 7.92
77a -6.6954 99a 1.8382 3.58
78a -6.6772 99a 1.8382 1.3
78a -6.6772 100a 1.8954 1.76
79a -6.5169 98a 1.7691 12.81
79a -6.5169 100a 1.8954 2.63
80a -6.0908 103a 2.2376 4.44
80a -6.0908 104a 2.3116 20.4

129 singlet∆E (eV): 7.74Osc. strength : 1.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2774 86a 0.1378 1.86
75a -7.3287 92a 0.9937 1.21
77a -6.6954 94a 1.0779 2.12
77a -6.6954 99a 1.8382 5.13
77a -6.6954 100a 1.8954 1.41
78a -6.6772 96a 1.3829 3.49
78a -6.6772 98a 1.7691 15.36
78a -6.6772 99a 1.8382 16.06
79a -6.5169 98a 1.7691 1.77
79a -6.5169 99a 1.8382 25.88

130 singlet∆E (eV): 7.75Osc. strength : 2.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2774 86a 0.1378 31.09
74a -8.1688 89a 0.6771 1.1
75a -7.3287 90a 0.8083 1.58
75a -7.3287 91a 0.8706 4.62
75a -7.3287 92a 0.9937 12.76
75a -7.3287 95a 1.1191 11.76
76a -7.1643 89a 0.6771 1.58
76a -7.1643 94a 1.0779 2.09
76a -7.1643 95a 1.1191 4.32
77a -6.6954 98a 1.7691 1.35

131 singlet∆E (eV): 7.76Osc. strength : 3.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2774 86a 0.1378 37.41
74a -8.1688 85a -0.1382 1.73
74a -8.1688 87a 0.3491 8.16
74a -8.1688 89a 0.6771 1.73
75a -7.3287 91a 0.8706 5.59
75a -7.3287 92a 0.9937 12.81
75a -7.3287 95a 1.1191 7.16
76a -7.1643 89a 0.6771 1.49
76a -7.1643 94a 1.0779 2.59
76a -7.1643 95a 1.1191 2.58

132 singlet∆E (eV): 7.79Osc. strength : 3.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2774 86a 0.1378 2.85
75a -7.3287 91a 0.8706 1.4
76a -7.1643 95a 1.1191 5.83
78a -6.6772 99a 1.8382 1.24
79a -6.5169 98a 1.7691 1.52
79a -6.5169 99a 1.8382 2.63
79a -6.5169 100a 1.8954 33.44
79a -6.5169 101a 1.9447 4.01
80a -6.0908 103a 2.2376 1.23
80a -6.0908 104a 2.3116 17.65

133 singlet∆E (eV): 7.79Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2774 85a -0.1382 7.7
73a -8.2774 86a 0.1378 4.06
73a -8.2774 87a 0.3491 1.68
73a -8.2774 90a 0.8083 1.13
74a -8.1688 85a -0.1382 2.01
74a -8.1688 87a 0.3491 60.22
74a -8.1688 90a 0.8083 1.16
75a -7.3287 91a 0.8706 1.79
75a -7.3287 92a 0.9937 1.9
76a -7.1643 95a 1.1191 2.5

134 singlet∆E (eV): 7.80Osc. strength : 1.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -8.1688 87a 0.3491 4.43
75a -7.3287 90a 0.8083 9.43
75a -7.3287 93a 1.0566 9.97
75a -7.3287 94a 1.0779 2.9
75a -7.3287 95a 1.1191 17.2
76a -7.1643 90a 0.8083 1.21
76a -7.1643 91a 0.8706 6.68
76a -7.1643 92a 0.9937 4.76
76a -7.1643 93a 1.0566 1.87
76a -7.1643 95a 1.1191 6.49

135 singlet∆E (eV): 7.82Osc. strength : 3.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.6486 81a -1.0668 2.73
70a -9.6486 82a -0.8618 30.85
70a -9.6486 83a -0.6612 49.05
74a -8.1688 88a 0.4349 1.35
77a -6.6954 97a 1.5146 2.76
77a -6.6954 99a 1.8382 1.9
78a -6.6772 99a 1.8382 1.88

136 singlet∆E (eV): 7.83Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.6486 82a -0.8618 3.46
70a -9.6486 83a -0.6612 5.48
75a -7.3287 95a 1.1191 1.28
77a -6.6954 97a 1.5146 17.33
77a -6.6954 98a 1.7691 5.07
77a -6.6954 99a 1.8382 14.09
77a -6.6954 100a 1.8954 2.74
77a -6.6954 103a 2.2376 1.42
77a -6.6954 105a 2.3558 2.68
78a -6.6772 97a 1.5146 8.46

137 singlet∆E (eV): 7.84Osc. strength : 2.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2774 86a 0.1378 1.57
73a -8.2774 87a 0.3491 1.68
75a -7.3287 90a 0.8083 1.4
75a -7.3287 91a 0.8706 10.11
75a -7.3287 93a 1.0566 10.34
75a -7.3287 95a 1.1191 20.64
76a -7.1643 90a 0.8083 4.12
76a -7.1643 93a 1.0566 7.24
76a -7.1643 94a 1.0779 3.2
76a -7.1643 97a 1.5146 1.13

138 singlet∆E (eV): 7.84Osc. strength : 5.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -8.1688 88a 0.4349 1.62
75a -7.3287 94a 1.0779 7.37
75a -7.3287 95a 1.1191 2.42
76a -7.1643 91a 0.8706 2.13
76a -7.1643 95a 1.1191 1.78
77a -6.6954 97a 1.5146 4.72
77a -6.6954 98a 1.7691 2.22
78a -6.6772 97a 1.5146 1.04
78a -6.6772 98a 1.7691 3.31
78a -6.6772 99a 1.8382 4.89

139 singlet∆E (eV): 7.85Osc. strength : 2.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2774 87a 0.3491 9.39
74a -8.1688 85a -0.1382 2.01
74a -8.1688 88a 0.4349 21.43
75a -7.3287 91a 0.8706 1.49
75a -7.3287 93a 1.0566 4.53
75a -7.3287 94a 1.0779 2.72
75a -7.3287 95a 1.1191 2.16
76a -7.1643 93a 1.0566 1.69
77a -6.6954 97a 1.5146 2.49
77a -6.6954 98a 1.7691 3.13

140 singlet∆E (eV): 7.85Osc. strength : 5.87E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2774 85a -0.1382 1.2
73a -8.2774 87a 0.3491 8.59
73a -8.2774 95a 1.1191 1.01
74a -8.1688 85a -0.1382 2.01
74a -8.1688 88a 0.4349 37.05
75a -7.3287 90a 0.8083 1.09
75a -7.3287 91a 0.8706 1.56
75a -7.3287 93a 1.0566 3.73
75a -7.3287 94a 1.0779 2
76a -7.1643 93a 1.0566 1.29

141 singlet∆E (eV): 7.87Osc. strength : 1.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 85a -0.1382 6.36
72a -8.3624 86a 0.1378 12.59
73a -8.2774 85a -0.1382 3.02
73a -8.2774 87a 0.3491 36.61
73a -8.2774 88a 0.4349 1.54
74a -8.1688 88a 0.4349 16.58
74a -8.1688 90a 0.8083 3
75a -7.3287 95a 1.1191 3.2
79a -6.5169 101a 1.9447 2.03

142 singlet∆E (eV): 7.88Osc. strength : 3.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 85a -0.1382 17.58
72a -8.3624 85a -0.1382 1.39
72a -8.3624 86a 0.1378 44.58
72a -8.3624 87a 0.3491 1.4
73a -8.2774 85a -0.1382 1.04
73a -8.2774 87a 0.3491 13.46
74a -8.1688 88a 0.4349 6.48
74a -8.1688 90a 0.8083 1.7

143 singlet∆E (eV): 7.90Osc. strength : 2.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3287 95a 1.1191 3.42
75a -7.3287 96a 1.3829 2.11
77a -6.6954 98a 1.7691 2.04
77a -6.6954 100a 1.8954 6.19
78a -6.6772 96a 1.3829 1.29
78a -6.6772 98a 1.7691 4.98
78a -6.6772 100a 1.8954 2.56
78a -6.6772 104a 2.3116 1.37
79a -6.5169 100a 1.8954 2.3
79a -6.5169 102a 2.1683 5.41

144 singlet∆E (eV): 7.92Osc. strength : 2.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3287 94a 1.0779 3.78
76a -7.1643 96a 1.3829 14.88
77a -6.6954 96a 1.3829 2.76
77a -6.6954 98a 1.7691 4.81
77a -6.6954 100a 1.8954 1.66
77a -6.6954 103a 2.2376 1.19
77a -6.6954 104a 2.3116 2.48
78a -6.6772 98a 1.7691 3.65
78a -6.6772 100a 1.8954 23.49
78a -6.6772 104a 2.3116 1.81

145 singlet∆E (eV): 7.93Osc. strength : 3.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2774 88a 0.4349 1.98
75a -7.3287 94a 1.0779 9.33
76a -7.1643 96a 1.3829 23.47
77a -6.6954 96a 1.3829 1.75
77a -6.6954 98a 1.7691 2.55
77a -6.6954 99a 1.8382 1.05
77a -6.6954 103a 2.2376 1.8
77a -6.6954 104a 2.3116 1.59
78a -6.6772 99a 1.8382 1.89
78a -6.6772 100a 1.8954 15.91

146 singlet∆E (eV): 7.94Osc. strength : 8.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.6486 82a -0.8618 4.97
70a -9.6486 83a -0.6612 5.05
73a -8.2774 88a 0.4349 2.22
75a -7.3287 94a 1.0779 1.07
76a -7.1643 96a 1.3829 3.21
77a -6.6954 99a 1.8382 6.5
77a -6.6954 100a 1.8954 32.85
77a -6.6954 102a 2.1683 1.18
77a -6.6954 103a 2.2376 1.83
78a -6.6772 96a 1.3829 1.89

147 singlet∆E (eV): 7.94Osc. strength : 3.38E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 85a -0.1382 2.02
71a -8.5221 86a 0.1378 14.99
71a -8.5221 89a 0.6771 4.16
72a -8.3624 85a -0.1382 1.22
72a -8.3624 86a 0.1378 2.87
72a -8.3624 87a 0.3491 56.25
72a -8.3624 88a 0.4349 3.11
76a -7.1643 94a 1.0779 2.85

148 singlet∆E (eV): 7.96Osc. strength : 1.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.6486 82a -0.8618 1.02
71a -8.5221 86a 0.1378 32.21
72a -8.3624 85a -0.1382 4.33
72a -8.3624 87a 0.3491 10.53
72a -8.3624 88a 0.4349 4.15
73a -8.2774 88a 0.4349 29.61

149 singlet∆E (eV): 7.97Osc. strength : 7.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.6486 82a -0.8618 2.46
71a -8.5221 86a 0.1378 4.67
72a -8.3624 87a 0.3491 1.04
73a -8.2774 88a 0.4349 13.03
75a -7.3287 92a 0.9937 2.43
75a -7.3287 93a 1.0566 1.21
75a -7.3287 94a 1.0779 1.42
76a -7.1643 96a 1.3829 4.75
76a -7.1643 97a 1.5146 10.08
79a -6.5169 99a 1.8382 1.64

150 singlet∆E (eV): 7.97Osc. strength : 2.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.0659 81a -1.0668 1.88
70a -9.6486 82a -0.8618 15.98
70a -9.6486 83a -0.6612 8.18
71a -8.5221 86a 0.1378 8.76
72a -8.3624 85a -0.1382 1.24
72a -8.3624 87a 0.3491 3.89
72a -8.3624 88a 0.4349 3.44
73a -8.2774 88a 0.4349 17.82
75a -7.3287 94a 1.0779 2.37
76a -7.1643 96a 1.3829 6.46

151 singlet∆E (eV): 7.98Osc. strength : 2.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.0659 81a -1.0668 3.19
70a -9.6486 82a -0.8618 23.83
70a -9.6486 83a -0.6612 20.01
70a -9.6486 84a -0.4837 1.87
71a -8.5221 86a 0.1378 3.56
72a -8.3624 87a 0.3491 3.63
72a -8.3624 88a 0.4349 1.06
73a -8.2774 88a 0.4349 13.83
76a -7.1643 96a 1.3829 1.69
77a -6.6954 100a 1.8954 4.23

152 singlet∆E (eV): 7.99Osc. strength : 5.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3287 96a 1.3829 3.04
76a -7.1643 96a 1.3829 8.53
76a -7.1643 97a 1.5146 1.01
78a -6.6772 100a 1.8954 1.61
79a -6.5169 100a 1.8954 5.56
79a -6.5169 102a 2.1683 12.66
79a -6.5169 103a 2.2376 23.41
80a -6.0908 106a 2.5090 13.06
80a -6.0908 109a 2.7388 7.91
80a -6.0908 110a 2.8498 1.54

153 singlet∆E (eV): 7.99Osc. strength : 1.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.6486 82a -0.8618 1.68
70a -9.6486 83a -0.6612 1.07
73a -8.2774 88a 0.4349 2.01
75a -7.3287 95a 1.1191 1.57
76a -7.1643 97a 1.5146 6.63
79a -6.5169 100a 1.8954 7.33
79a -6.5169 102a 2.1683 10.28
79a -6.5169 103a 2.2376 4.62
80a -6.0908 106a 2.5090 9.39
80a -6.0908 107a 2.5867 27.28

154 singlet∆E (eV): 8.03Osc. strength : 2.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.0659 83a -0.6612 1.02
70a -9.6486 82a -0.8618 1.22
70a -9.6486 84a -0.4837 17.59
79a -6.5169 102a 2.1683 1.29
79a -6.5169 103a 2.2376 2.41
79a -6.5169 104a 2.3116 4.51
80a -6.0908 105a 2.3558 1.36
80a -6.0908 106a 2.5090 2.51
80a -6.0908 108a 2.6407 47.45
80a -6.0908 110a 2.8498 1.37

155 singlet∆E (eV): 8.04Osc. strength : 6.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.0659 83a -0.6612 4.19
70a -9.6486 82a -0.8618 1.29
70a -9.6486 84a -0.4837 64.72
71a -8.5221 87a 0.3491 1.14
79a -6.5169 104a 2.3116 2.44
80a -6.0908 106a 2.5090 1.68
80a -6.0908 108a 2.6407 10.49

156 singlet∆E (eV): 8.06Osc. strength : 2.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 87a 0.3491 11.12
72a -8.3624 89a 0.6771 2.81
75a -7.3287 96a 1.3829 32.48
75a -7.3287 97a 1.5146 5.09
76a -7.1643 94a 1.0779 2.93
76a -7.1643 97a 1.5146 14.21
78a -6.6772 101a 1.9447 1.17
79a -6.5169 102a 2.1683 5.14
79a -6.5169 104a 2.3116 1.19
80a -6.0908 106a 2.5090 1.63

157 singlet∆E (eV): 8.07Osc. strength : 1.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.6486 84a -0.4837 1.98
71a -8.5221 86a 0.1378 1.43
71a -8.5221 87a 0.3491 49.99
72a -8.3624 88a 0.4349 2.09
72a -8.3624 89a 0.6771 11.44
72a -8.3624 90a 0.8083 2.03
75a -7.3287 94a 1.0779 1.25
75a -7.3287 96a 1.3829 6.28
76a -7.1643 96a 1.3829 2.71
76a -7.1643 97a 1.5146 2.02

158 singlet∆E (eV): 8.08Osc. strength : 1.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.3624 87a 0.3491 1.74
72a -8.3624 88a 0.4349 1.05
75a -7.3287 96a 1.3829 19.3
76a -7.1643 97a 1.5146 31.26
78a -6.6772 101a 1.9447 1.41
79a -6.5169 102a 2.1683 7.29
79a -6.5169 103a 2.2376 8.17
80a -6.0908 107a 2.5867 2.54
80a -6.0908 109a 2.7388 10.4

159 singlet∆E (eV): 8.09Osc. strength : 5.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3287 96a 1.3829 3.05
77a -6.6954 96a 1.3829 1.05
77a -6.6954 98a 1.7691 3.94
77a -6.6954 100a 1.8954 1.73
77a -6.6954 102a 2.1683 3.9
78a -6.6772 97a 1.5146 1.78
78a -6.6772 98a 1.7691 4.01
78a -6.6772 101a 1.9447 62.37
79a -6.5169 105a 2.3558 1.4
80a -6.0908 107a 2.5867 1.26

160 singlet∆E (eV): 8.09Osc. strength : 3.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3287 96a 1.3829 8.77
75a -7.3287 97a 1.5146 6.12
76a -7.1643 98a 1.7691 2.47
77a -6.6954 101a 1.9447 9.44
79a -6.5169 103a 2.2376 8.72
79a -6.5169 104a 2.3116 19.49
79a -6.5169 107a 2.5867 1.13
80a -6.0908 107a 2.5867 5.25
80a -6.0908 108a 2.6407 8.74
80a -6.0908 110a 2.8498 1.28

161 singlet∆E (eV): 8.10Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -10.3280 82a -0.8618 1.64
69a -10.0659 81a -1.0668 46.87
70a -9.6486 82a -0.8618 3.66
72a -8.3624 88a 0.4349 5.06
75a -7.3287 96a 1.3829 1.65
75a -7.3287 97a 1.5146 1.09
77a -6.6954 101a 1.9447 1.86
79a -6.5169 103a 2.2376 1.7
79a -6.5169 104a 2.3116 3.55
80a -6.0908 108a 2.6407 2.63

162 singlet∆E (eV): 8.10Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.0659 81a -1.0668 3.47
77a -6.6954 97a 1.5146 1.95
77a -6.6954 98a 1.7691 1.74
77a -6.6954 99a 1.8382 1.21
77a -6.6954 101a 1.9447 53.55
78a -6.6772 98a 1.7691 4.28
78a -6.6772 102a 2.1683 4.48
79a -6.5169 103a 2.2376 1.34
79a -6.5169 104a 2.3116 5.17
80a -6.0908 107a 2.5867 1.59

163 singlet∆E (eV): 8.11Osc. strength : 3.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.0659 81a -1.0668 22.89
71a -8.5221 86a 0.1378 4.87
71a -8.5221 87a 0.3491 2.53
72a -8.3624 88a 0.4349 37.34
72a -8.3624 90a 0.8083 1.16
75a -7.3287 97a 1.5146 3.02
79a -6.5169 104a 2.3116 2.47
80a -6.0908 109a 2.7388 8.24
80a -6.0908 110a 2.8498 2

164 singlet∆E (eV): 8.12Osc. strength : 5.64E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.0659 81a -1.0668 7
71a -8.5221 86a 0.1378 3.6
72a -8.3624 88a 0.4349 25.97
76a -7.1643 96a 1.3829 2.51
76a -7.1643 97a 1.5146 1.92
79a -6.5169 103a 2.2376 9.68
79a -6.5169 104a 2.3116 1.45
79a -6.5169 107a 2.5867 1.96
80a -6.0908 108a 2.6407 1.16
80a -6.0908 109a 2.7388 23.32

165 singlet∆E (eV): 8.14Osc. strength : 3.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3287 97a 1.5146 12.01
76a -7.1643 97a 1.5146 2.64
76a -7.1643 99a 1.8382 5.16
77a -6.6954 101a 1.9447 2.17
77a -6.6954 103a 2.2376 1.51
78a -6.6772 100a 1.8954 1.65
78a -6.6772 101a 1.9447 3.74
79a -6.5169 103a 2.2376 2.99
79a -6.5169 105a 2.3558 30.94
80a -6.0908 109a 2.7388 5.6

166 singlet∆E (eV): 8.17Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3287 95a 1.1191 1.13
75a -7.3287 97a 1.5146 33.75
76a -7.1643 97a 1.5146 1.98
76a -7.1643 98a 1.7691 7.81
76a -7.1643 99a 1.8382 1.07
78a -6.6772 102a 2.1683 1.27
79a -6.5169 104a 2.3116 3.32
79a -6.5169 105a 2.3558 17.6
80a -6.0908 109a 2.7388 4.61
80a -6.0908 111a 2.8936 2.58

167 singlet∆E (eV): 8.20Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -7.1643 98a 1.7691 2.3
77a -6.6954 100a 1.8954 4.01
77a -6.6954 101a 1.9447 5.73
77a -6.6954 102a 2.1683 27.04
77a -6.6954 103a 2.2376 6.88
77a -6.6954 105a 2.3558 2.49
77a -6.6954 112a 2.9700 1.08
78a -6.6772 100a 1.8954 2.04
78a -6.6772 101a 1.9447 2.24
78a -6.6772 102a 2.1683 20.45

168 singlet∆E (eV): 8.21Osc. strength : 6.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2774 86a 0.1378 3.07
74a -8.1688 86a 0.1378 1.14
74a -8.1688 89a 0.6771 59.46
74a -8.1688 93a 1.0566 2.49
74a -8.1688 94a 1.0779 1.07
74a -8.1688 95a 1.1191 1.57
75a -7.3287 97a 1.5146 3.4
76a -7.1643 98a 1.7691 2.34
79a -6.5169 105a 2.3558 2.22
79a -6.5169 106a 2.5090 1.71

169 singlet∆E (eV): 8.22Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -10.3280 81a -1.0668 3.55
69a -10.0659 82a -0.8618 20.42
69a -10.0659 83a -0.6612 14.21
70a -9.6486 84a -0.4837 1.44
71a -8.5221 88a 0.4349 1.13
75a -7.3287 97a 1.5146 1.03
76a -7.1643 98a 1.7691 2.28
76a -7.1643 99a 1.8382 1.04
76a -7.1643 100a 1.8954 1.15
77a -6.6954 102a 2.1683 1.67

170 singlet∆E (eV): 8.22Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.0659 82a -0.8618 2.67
69a -10.0659 83a -0.6612 2.42
71a -8.5221 87a 0.3491 1.6
71a -8.5221 88a 0.4349 1.3
74a -8.1688 89a 0.6771 14.13
75a -7.3287 97a 1.5146 10.13
75a -7.3287 98a 1.7691 1.16
76a -7.1643 98a 1.7691 10.13
77a -6.6954 102a 2.1683 2.3
78a -6.6772 102a 2.1683 1.95

171 singlet∆E (eV): 8.23Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.0659 82a -0.8618 5.02
69a -10.0659 83a -0.6612 7.37
71a -8.5221 88a 0.4349 17.95
72a -8.3624 92a 0.9937 1.34
76a -7.1643 99a 1.8382 1.46
77a -6.6954 102a 2.1683 5.94
77a -6.6954 103a 2.2376 1.12
77a -6.6954 104a 2.3116 1.41
77a -6.6954 105a 2.3558 4.15
77a -6.6954 106a 2.5090 1.18

172 singlet∆E (eV): 8.24Osc. strength : 5.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.0659 82a -0.8618 7.28
69a -10.0659 83a -0.6612 7.77
71a -8.5221 88a 0.4349 45.75
72a -8.3624 91a 0.8706 1.14
72a -8.3624 92a 0.9937 2.49
72a -8.3624 93a 1.0566 1.07
75a -7.3287 97a 1.5146 1.13
78a -6.6772 102a 2.1683 1
79a -6.5169 104a 2.3116 2.63
79a -6.5169 105a 2.3558 1.12

173 singlet∆E (eV): 8.24Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.0659 82a -0.8618 3.9
69a -10.0659 83a -0.6612 10.71
71a -8.5221 88a 0.4349 5.11
76a -7.1643 100a 1.8954 3.11
77a -6.6954 103a 2.2376 1.25
77a -6.6954 105a 2.3558 2.81
78a -6.6772 102a 2.1683 7.19
78a -6.6772 103a 2.2376 6.29
78a -6.6772 105a 2.3558 5.24
79a -6.5169 103a 2.2376 1.38

174 singlet∆E (eV): 8.27Osc. strength : 3.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 88a 0.4349 2.76
74a -8.1688 89a 0.6771 1.82
74a -8.1688 90a 0.8083 1.58
75a -7.3287 96a 1.3829 1.33
75a -7.3287 98a 1.7691 1.33
76a -7.1643 100a 1.8954 5.05
77a -6.6954 102a 2.1683 3.09
77a -6.6954 105a 2.3558 6.2
78a -6.6772 103a 2.2376 1.29
78a -6.6772 110a 2.8498 1.5

175 singlet∆E (eV): 8.28Osc. strength : 5.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2774 89a 0.6771 2.7
76a -7.1643 98a 1.7691 4.15
77a -6.6954 98a 1.7691 1.37
77a -6.6954 99a 1.8382 3.27
77a -6.6954 100a 1.8954 2.29
77a -6.6954 101a 1.9447 5.27
77a -6.6954 103a 2.2376 3.81
77a -6.6954 104a 2.3116 5.09
77a -6.6954 106a 2.5090 1.15
77a -6.6954 111a 2.8936 1.4

176 singlet∆E (eV): 8.28Osc. strength : 2.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.6954 99a 1.8382 1.95
77a -6.6954 100a 1.8954 1.63
77a -6.6954 102a 2.1683 4.08
77a -6.6954 103a 2.2376 8.14
77a -6.6954 104a 2.3116 6.42
77a -6.6954 105a 2.3558 17.67
77a -6.6954 110a 2.8498 2.61
77a -6.6954 115a 3.1193 1.06
78a -6.6772 99a 1.8382 5.12
78a -6.6772 100a 1.8954 2.29

177 singlet∆E (eV): 8.30Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.0659 82a -0.8618 1.11
69a -10.0659 83a -0.6612 2.7
73a -8.2774 89a 0.6771 4.45
74a -8.1688 90a 0.8083 5.9
76a -7.1643 98a 1.7691 4.81
77a -6.6954 99a 1.8382 2.59
77a -6.6954 102a 2.1683 12.3
77a -6.6954 105a 2.3558 4.58
78a -6.6772 102a 2.1683 1.14
78a -6.6772 103a 2.2376 2.55

178 singlet∆E (eV): 8.30Osc. strength : 6.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2774 89a 0.6771 50.82
73a -8.2774 92a 0.9937 2.06
73a -8.2774 93a 1.0566 2.95
74a -8.1688 86a 0.1378 1.96
74a -8.1688 90a 0.8083 4.69
74a -8.1688 91a 0.8706 1.38
74a -8.1688 95a 1.1191 1.48
74a -8.1688 96a 1.3829 1.23
77a -6.6954 103a 2.2376 2.21
78a -6.6772 102a 2.1683 2.29

179 singlet∆E (eV): 8.31Osc. strength : 7.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2774 89a 0.6771 9.67
73a -8.2774 93a 1.0566 1.07
74a -8.1688 90a 0.8083 4.37
76a -7.1643 98a 1.7691 2.81
76a -7.1643 99a 1.8382 2.77
77a -6.6954 100a 1.8954 1.03
77a -6.6954 102a 2.1683 3.9
77a -6.6954 103a 2.2376 13.3
77a -6.6954 105a 2.3558 6.9
78a -6.6772 102a 2.1683 5.87

180 singlet∆E (eV): 8.32Osc. strength : 6.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2774 87a 0.3491 2.58
73a -8.2774 89a 0.6771 2.82
74a -8.1688 90a 0.8083 31.7
74a -8.1688 91a 0.8706 1.69
74a -8.1688 92a 0.9937 1.01
74a -8.1688 93a 1.0566 1.2
76a -7.1643 99a 1.8382 1.09
77a -6.6954 102a 2.1683 1.71
77a -6.6954 103a 2.2376 3.2
77a -6.6954 105a 2.3558 5.13

181 singlet∆E (eV): 8.33Osc. strength : 2.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -10.3280 81a -1.0668 6.46
69a -10.0659 82a -0.8618 5.08
69a -10.0659 83a -0.6612 14.65
73a -8.2774 89a 0.6771 1.46
75a -7.3287 98a 1.7691 5.54
75a -7.3287 99a 1.8382 1.91
76a -7.1643 98a 1.7691 1.7
76a -7.1643 99a 1.8382 8.19
76a -7.1643 100a 1.8954 2.72
76a -7.1643 103a 2.2376 1.01

182 singlet∆E (eV): 8.33Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -10.3280 81a -1.0668 3.64
69a -10.0659 83a -0.6612 1.61
74a -8.1688 90a 0.8083 14.28
76a -7.1643 100a 1.8954 1.13
77a -6.6954 102a 2.1683 5.78
77a -6.6954 104a 2.3116 2.87
77a -6.6954 105a 2.3558 3.6
78a -6.6772 100a 1.8954 1.36
78a -6.6772 102a 2.1683 5.12
78a -6.6772 104a 2.3116 2.66

183 singlet∆E (eV): 8.34Osc. strength : 8.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -10.3280 81a -1.0668 3.56
69a -10.0659 82a -0.8618 1.3
69a -10.0659 83a -0.6612 4.07
74a -8.1688 90a 0.8083 5.84
75a -7.3287 100a 1.8954 1.25
76a -7.1643 98a 1.7691 1.98
76a -7.1643 99a 1.8382 4.5
76a -7.1643 100a 1.8954 3.19
77a -6.6954 102a 2.1683 1.41
77a -6.6954 103a 2.2376 10.68

184 singlet∆E (eV): 8.34Osc. strength : 3.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.0621 81a -1.0668 1
68a -10.3280 81a -1.0668 5.72
69a -10.0659 82a -0.8618 6.11
69a -10.0659 83a -0.6612 9.07
75a -7.3287 98a 1.7691 8.18
76a -7.1643 98a 1.7691 1.22
76a -7.1643 99a 1.8382 10.47
76a -7.1643 103a 2.2376 1.71
77a -6.6954 99a 1.8382 1.83
77a -6.6954 103a 2.2376 6.44

185 singlet∆E (eV): 8.35Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.0659 82a -0.8618 2.01
75a -7.3287 97a 1.5146 1.14
75a -7.3287 98a 1.7691 3.29
76a -7.1643 98a 1.7691 12.89
76a -7.1643 103a 2.2376 1.01
77a -6.6954 103a 2.2376 8.69
77a -6.6954 105a 2.3558 4.61
78a -6.6772 99a 1.8382 1.08
78a -6.6772 103a 2.2376 8.09
78a -6.6772 105a 2.3558 4.65

186 singlet∆E (eV): 8.36Osc. strength : 4.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -10.3280 81a -1.0668 3.98
69a -10.0659 82a -0.8618 3.48
69a -10.0659 83a -0.6612 3.43
76a -7.1643 98a 1.7691 3.22
76a -7.1643 99a 1.8382 11.35
76a -7.1643 100a 1.8954 6.39
76a -7.1643 102a 2.1683 1.15
77a -6.6954 102a 2.1683 3.17
77a -6.6954 105a 2.3558 2.11
78a -6.6772 102a 2.1683 3.73

187 singlet∆E (eV): 8.37Osc. strength : 2.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 90a 0.8083 1.03
74a -8.1688 90a 0.8083 1.29
75a -7.3287 98a 1.7691 24.4
76a -7.1643 98a 1.7691 2.41
76a -7.1643 99a 1.8382 1.41
76a -7.1643 100a 1.8954 1.94
76a -7.1643 101a 1.9447 6.95
76a -7.1643 102a 2.1683 1.97
79a -6.5169 107a 2.5867 2.3
80a -6.0908 109a 2.7388 1.59

188 singlet∆E (eV): 8.38Osc. strength : 2.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2774 90a 0.8083 2.31
73a -8.2774 92a 0.9937 1.19
74a -8.1688 87a 0.3491 1.02
74a -8.1688 91a 0.8706 2.89
74a -8.1688 92a 0.9937 29.86
74a -8.1688 94a 1.0779 5.78
74a -8.1688 95a 1.1191 2
77a -6.6954 98a 1.7691 2.83
77a -6.6954 103a 2.2376 1.28
77a -6.6954 104a 2.3116 15.93

189 singlet∆E (eV): 8.39Osc. strength : 2.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.0659 84a -0.4837 1.03
73a -8.2774 90a 0.8083 3.56
73a -8.2774 92a 0.9937 1.47
74a -8.1688 87a 0.3491 1.06
74a -8.1688 89a 0.6771 1.92
74a -8.1688 91a 0.8706 1.45
74a -8.1688 92a 0.9937 26.06
74a -8.1688 93a 1.0566 3.83
74a -8.1688 95a 1.1191 3.34
77a -6.6954 98a 1.7691 2.32

190 singlet∆E (eV): 8.40Osc. strength : 2.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2774 87a 0.3491 2.82
73a -8.2774 89a 0.6771 1.84
73a -8.2774 90a 0.8083 32.9
73a -8.2774 91a 0.8706 1.6
74a -8.1688 87a 0.3491 1.03
74a -8.1688 90a 0.8083 3.07
74a -8.1688 91a 0.8706 30.16
74a -8.1688 92a 0.9937 1.26
76a -7.1643 99a 1.8382 1.71
78a -6.6772 103a 2.2376 1.49

191 singlet∆E (eV): 8.41Osc. strength : 2.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 87a 0.3491 2.03
72a -8.3624 89a 0.6771 6.56
73a -8.2774 90a 0.8083 2.7
74a -8.1688 91a 0.8706 2.86
76a -7.1643 98a 1.7691 2.36
76a -7.1643 99a 1.8382 14.17
76a -7.1643 102a 2.1683 2.64
78a -6.6772 104a 2.3116 1.58
79a -6.5169 104a 2.3116 2.43
79a -6.5169 105a 2.3558 3.28

192 singlet∆E (eV): 8.41Osc. strength : 1.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.0659 84a -0.4837 2.1
71a -8.5221 87a 0.3491 8.89
71a -8.5221 89a 0.6771 1.16
71a -8.5221 91a 0.8706 1.13
71a -8.5221 92a 0.9937 1.16
72a -8.3624 85a -0.1382 1
72a -8.3624 89a 0.6771 52.47
72a -8.3624 90a 0.8083 2.97
72a -8.3624 92a 0.9937 1.86
76a -7.1643 96a 1.3829 1

193 singlet∆E (eV): 8.42Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -10.3280 81a -1.0668 16.57
68a -10.3280 82a -0.8618 1.36
68a -10.3280 83a -0.6612 9.47
69a -10.0659 81a -1.0668 1.05
69a -10.0659 82a -0.8618 9.22
69a -10.0659 84a -0.4837 43.26
72a -8.3624 89a 0.6771 1.44
80a -6.0908 112a 2.9700 1.03

194 singlet∆E (eV): 8.43Osc. strength : 9.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -10.3280 81a -1.0668 2.1
69a -10.0659 82a -0.8618 1.31
69a -10.0659 84a -0.4837 7.07
73a -8.2774 87a 0.3491 1.15
73a -8.2774 88a 0.4349 1.44
73a -8.2774 90a 0.8083 12.66
73a -8.2774 91a 0.8706 4.33
73a -8.2774 92a 0.9937 1.63
74a -8.1688 89a 0.6771 1.84
74a -8.1688 91a 0.8706 20.33

195 singlet∆E (eV): 8.43Osc. strength : 5.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -10.3280 81a -1.0668 10.04
69a -10.0659 82a -0.8618 4.8
69a -10.0659 83a -0.6612 1.32
69a -10.0659 84a -0.4837 5.24
72a -8.3624 92a 0.9937 1.13
73a -8.2774 90a 0.8083 1.68
75a -7.3287 99a 1.8382 6.05
76a -7.1643 100a 1.8954 1.21
76a -7.1643 101a 1.9447 1.2
79a -6.5169 103a 2.2376 2.11

196 singlet∆E (eV): 8.44Osc. strength : 7.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -10.3280 81a -1.0668 19.67
68a -10.3280 83a -0.6612 2.97
69a -10.0659 82a -0.8618 11.17
69a -10.0659 83a -0.6612 3.13
69a -10.0659 84a -0.4837 12.25
73a -8.2774 90a 0.8083 2.1
74a -8.1688 91a 0.8706 1.38
74a -8.1688 93a 1.0566 2.56
75a -7.3287 98a 1.7691 1.09
79a -6.5169 103a 2.2376 1.18

197 singlet∆E (eV): 8.45Osc. strength : 2.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -10.3280 81a -1.0668 1.61
69a -10.0659 84a -0.4837 2.06
71a -8.5221 87a 0.3491 1.52
71a -8.5221 89a 0.6771 4.23
71a -8.5221 92a 0.9937 2.64
72a -8.3624 89a 0.6771 2.86
72a -8.3624 90a 0.8083 1.5
72a -8.3624 91a 0.8706 3.99
72a -8.3624 92a 0.9937 5.37
73a -8.2774 93a 1.0566 1.08

198 singlet∆E (eV): 8.46Osc. strength : 5.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.3624 89a 0.6771 1.17
75a -7.3287 99a 1.8382 2
75a -7.3287 100a 1.8954 2.42
76a -7.1643 100a 1.8954 4.18
79a -6.5169 104a 2.3116 1.77
79a -6.5169 106a 2.5090 1.18
79a -6.5169 107a 2.5867 1.68
79a -6.5169 108a 2.6407 6.32
79a -6.5169 110a 2.8498 2.83
80a -6.0908 109a 2.7388 1.12

199 singlet∆E (eV): 8.47Osc. strength : 3.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5221 86a 0.1378 2.15
71a -8.5221 90a 0.8083 1.18
71a -8.5221 91a 0.8706 2.01
71a -8.5221 92a 0.9937 1.11
71a -8.5221 93a 1.0566 2.03
72a -8.3624 89a 0.6771 1.28
72a -8.3624 91a 0.8706 1.99
72a -8.3624 92a 0.9937 2.77
72a -8.3624 93a 1.0566 29.55
72a -8.3624 95a 1.1191 1.01

200 singlet∆E (eV): 8.47Osc. strength : 2.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.3624 90a 0.8083 6.32
72a -8.3624 91a 0.8706 3.39
73a -8.2774 93a 1.0566 1.84
74a -8.1688 93a 1.0566 1.4
75a -7.3287 99a 1.8382 24.09
75a -7.3287 102a 2.1683 1.45
76a -7.1643 100a 1.8954 8.81
76a -7.1643 101a 1.9447 3.34
76a -7.1643 105a 2.3558 1.25
78a -6.6772 106a 2.5090 2.55

Final results

Total Energy -1662.69166157 Eh
Final Single Point Energy -1662.58264168
CPCM Dielectric -0.06271483 Eh
Nuclear Repulsion 1849.45924657 Eh

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