GENERAL INFO

Title: /Principal_dataset/3f 3f-f-cation_dmso__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328784
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C16H18N6O3S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
S1 C22 1.648111
S2 C20 1.650036
H3 C11 1.084300
N4 H27 1.025142
N4 H41 1.028468
N4 C23 1.441659
N4 H28 1.063241
N5 H30 1.025482
N5 H40 1.027306
N5 C17 1.437768
N5 H29 1.069382
O6 C26 1.230916
O7 C16 1.231123
C8 C12 1.514035
C8 C25 1.504051
C8 C15 1.510978
C8 H31 1.091728
C9 H32 1.083345
C9 C11 1.383789
C9 C10 1.388338
C10 H33 1.082132
C10 C12 1.385574
C11 C13 1.387750
C12 C14 1.406036
C13 H34 1.081876
C13 C14 1.389901
C14 O35 1.347422
C15 C17 1.346442
C15 C16 1.446639
C16 N18 1.369398
C17 N19 1.353341
N18 H39 1.014667
N18 C20 1.359757
N19 H38 1.015469
N19 C20 1.359681
N21 H37 1.015536
N21 C22 1.362374
N21 C23 1.349615
C22 N24 1.359045
C23 C25 1.351015
N24 C26 1.370847
N24 H36 1.014747
C25 C26 1.444712
O35 C42 1.417551
C42 H45 1.093521
C42 H43 1.088711
C42 H44 1.093640

Solvation input

CPCM Dielectric -0.35938646Eh

Parameters:
Epsilon 46.8260
Refrac 1.4170
Epsilon function type CPCM

Radii (Å):
S 2.4900
H 1.2000
N 1.8900
O 2.2940
C 1.8500

Total SCF energy

Value Units
Total Energy -1969.48426009 Eh
Nuclear Repulsion 2961.80997543 Eh
Electronic Energy -4931.29423552 Eh
One Electron Energy -8534.11832328 Eh
Two Electron Energy 3602.82408776 Eh
Potential Energy -3931.36836502 Eh
Kinetic Energy 1961.88410494 Eh
Virial Ratio 2.00387391

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.27842 0.19288 0.47130
y -0.75682 -0.77843 -1.53525
z 20.54274 -18.79003 1.75272
μ [Debye] 6.04239

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 -72.378239 0.00 0 0.0000
1 singlet -72.245746 3.61 29079 343.897 3.03E-03 6.74E-03 3.20E-02 1.82E-01 1.85E-01
2 singlet -72.242705 3.69 29746 336.182 5.17E-04 -3.11E-02 8.93E-03 6.84E-02 7.56E-02
3 singlet -72.241157 3.73 30086 332.384 1.48E-04 -2.99E-02 5.96E-03 -2.64E-02 4.03E-02
4 singlet -72.234204 3.92 31612 316.340 7.21E-04 2.86E-02 -6.69E-02 -4.69E-02 8.66E-02
5 singlet -72.232194 3.97 32053 311.986 2.92E-01 -1.38 9.23E-01 4.71E-01 1.73
6 singlet -72.225787 4.15 33459 298.874 2.65E-02 1.96E-01 -7.38E-02 4.65E-01 5.11E-01
7 singlet -72.224988 4.17 33634 297.317 1.17E-03 -8.28E-02 3.45E-02 -5.90E-02 1.07E-01
8 singlet -72.223357 4.21 33992 294.186 3.94E-04 1.02E-02 2.39E-02 -5.61E-02 6.18E-02
9 singlet -72.220393 4.30 34643 288.661 7.60E-03 1.39E-01 1.33E-01 1.86E-01 2.68E-01
10 singlet -72.216671 4.40 35460 282.012 2.81E-03 8.33E-02 2.36E-03 1.38E-01 1.61E-01
11 singlet -72.214092 4.47 36026 277.581 3.42E-03 -5.06E-02 1.66E-02 1.68E-01 1.76E-01
12 singlet -72.213735 4.48 36104 276.978 2.20E-03 -1.35E-01 4.05E-02 1.12E-02 1.41E-01
13 singlet -72.213594 4.48 36135 276.742 1.64E-02 1.77E-01 -9.28E-03 3.43E-01 3.86E-01
14 singlet -72.212124 4.52 36458 274.292 1.02E-01 8.75E-01 -1.06E-01 -3.81E-01 9.60E-01
15 singlet -72.208926 4.61 37160 269.111 3.11E-03 -1.51E-01 3.97E-02 -5.56E-02 1.66E-01
16 singlet -72.204158 4.74 38206 261.741 3.57E-01 1.69 -3.53E-01 -2.68E-01 1.75
17 singlet -72.202091 4.79 38660 258.670 9.62E-02 -6.71E-01 1.83E-01 5.79E-01 9.05E-01
18 singlet -72.197669 4.91 39630 252.335 3.02E-01 1.37 -4.02E-01 6.81E-01 1.58
19 singlet -72.194267 5.01 40377 247.669 2.71E-04 -4.19E-02 -2.10E-02 2.46E-03 4.70E-02
20 singlet -72.192734 5.05 40713 245.622 5.69E-01 -4.59E-01 1.50E-01 2.09 2.14
21 singlet -72.189921 5.12 41331 241.953 7.28E-04 5.91E-02 9.18E-03 4.71E-02 7.61E-02
22 singlet -72.189510 5.14 41421 241.425 1.89E-01 1.15 -4.19E-01 -4.55E-02 1.22
23 singlet -72.188681 5.16 41603 240.370 4.68E-03 -1.51E-01 9.04E-02 -7.59E-02 1.92E-01
24 singlet -72.185961 5.23 42200 236.969 5.50E-03 9.73E-03 -2.02E-02 2.06E-01 2.07E-01
25 singlet -72.180168 5.39 43471 230.039 2.30E-02 -2.94E-01 2.88E-01 -6.68E-02 4.17E-01
26 singlet -72.178159 5.44 43912 227.729 6.20E-03 1.50E-01 9.54E-02 -1.21E-01 2.15E-01
27 singlet -72.174665 5.54 44679 223.820 8.11E-03 -1.90E-01 1.37E-01 6.96E-02 2.44E-01
28 singlet -72.174482 5.54 44719 223.619 1.42E-02 -1.41E-01 -1.80E-01 -2.28E-01 3.23E-01
29 singlet -72.172850 5.59 45078 221.842 1.64E-03 -1.09E-02 -7.31E-02 -8.09E-02 1.09E-01
30 singlet -72.172428 5.60 45170 221.387 6.42E-03 8.87E-02 1.09E-01 1.63E-01 2.16E-01
31 singlet -72.166126 5.77 46553 214.810 1.44E-02 -2.27E-01 1.54E-01 1.62E-01 3.19E-01
32 singlet -72.164226 5.82 46970 212.903 1.77E-02 -3.67E-02 1.63E-01 -3.09E-01 3.52E-01
33 singlet -72.162737 5.86 47297 211.432 3.72E-03 -4.42E-02 -1.49E-01 -4.07E-02 1.61E-01
34 singlet -72.162269 5.88 47400 210.974 4.21E-02 -2.11E-01 -4.83E-01 -1.18E-01 5.41E-01
35 singlet -72.161744 5.89 47515 210.462 1.77E-02 1.69E-01 -1.41E-01 -2.71E-01 3.50E-01
36 singlet -72.160489 5.93 47790 209.249 4.11E-02 9.25E-02 5.15E-01 -9.70E-02 5.32E-01
37 singlet -72.159576 5.95 47991 208.376 6.08E-02 -4.90E-01 -2.61E-01 3.29E-01 6.45E-01
38 singlet -72.159034 5.96 48110 207.860 3.52E-02 -3.54E-01 -2.42E-01 2.39E-01 4.91E-01
39 singlet -72.158751 5.97 48172 207.593 6.07E-02 5.56E-01 1.64E-01 2.79E-01 6.44E-01
40 singlet -72.155587 6.06 48866 204.642 1.11E-02 -2.36E-01 -9.84E-02 -9.96E-02 2.74E-01
41 singlet -72.154373 6.09 49133 203.533 3.78E-02 3.49E-01 -3.62E-01 1.30E-02 5.03E-01
42 singlet -72.154149 6.10 49182 203.329 3.50E-03 -1.09E-01 2.08E-02 -1.04E-01 1.53E-01
43 singlet -72.153742 6.11 49271 202.961 4.52E-03 1.38E-01 1.01E-01 -2.56E-02 1.73E-01
44 singlet -72.153367 6.12 49353 202.622 5.43E-03 1.35E-01 1.29E-01 2.98E-02 1.90E-01
45 singlet -72.151786 6.16 49701 201.207 8.40E-03 1.32E-01 1.34E-01 -1.41E-01 2.35E-01
46 singlet -72.151038 6.18 49865 200.545 4.71E-02 -3.83E-01 3.02E-01 2.68E-01 5.57E-01
47 singlet -72.149430 6.23 50218 199.136 1.70E-02 1.26E-02 3.25E-01 -7.42E-02 3.33E-01
48 singlet -72.149184 6.23 50271 198.922 4.03E-02 2.72E-01 -2.88E-01 -3.26E-01 5.14E-01
49 singlet -72.147335 6.28 50677 197.328 5.13E-02 2.71E-01 -4.80E-01 1.71E-01 5.77E-01
50 singlet -72.145772 6.33 51020 196.002 1.03E-02 1.74E-01 1.89E-01 -1.78E-02 2.58E-01
51 singlet -72.144889 6.35 51214 195.260 1.91E-03 7.89E-02 -7.75E-02 -6.34E-03 1.10E-01
52 singlet -72.144321 6.37 51339 194.786 2.44E-01 -5.83E-01 1.04 3.62E-01 1.25
53 singlet -72.143668 6.38 51482 194.244 5.33E-02 -6.73E-02 -5.66E-01 -1.26E-01 5.84E-01
54 singlet -72.143002 6.40 51628 193.694 9.06E-03 1.46E-03 2.40E-01 2.43E-03 2.40E-01
55 singlet -72.142898 6.40 51651 193.608 1.80E-03 -1.98E-02 6.91E-02 7.94E-02 1.07E-01
56 singlet -72.142461 6.42 51747 193.250 1.08E-02 2.27E-01 -1.27E-01 2.36E-02 2.62E-01
57 singlet -72.142063 6.43 51834 192.924 1.15E-01 2.59E-01 -7.23E-01 -3.79E-01 8.57E-01
58 singlet -72.141662 6.44 51922 192.597 1.16E-02 1.98E-01 -1.55E-01 1.00E-01 2.71E-01
59 singlet -72.140932 6.46 52083 192.004 7.87E-02 -3.71E-02 6.77E-01 1.92E-01 7.05E-01
60 singlet -72.139672 6.49 52359 190.991 7.08E-03 -5.77E-02 -1.61E-01 -1.23E-01 2.11E-01
61 singlet -72.139469 6.50 52404 190.828 3.69E-03 -1.38E-01 5.80E-02 -2.53E-02 1.52E-01
62 singlet -72.139267 6.50 52448 190.666 2.48E-03 6.47E-02 -2.91E-02 -1.02E-01 1.24E-01
63 singlet -72.138767 6.52 52558 190.269 6.87E-03 1.66E-01 -1.21E-01 -2.28E-02 2.07E-01
64 singlet -72.138158 6.53 52692 189.786 3.14E-03 -8.20E-02 -4.53E-02 1.04E-01 1.40E-01
65 singlet -72.137963 6.54 52734 189.632 1.07E-02 -2.38E-01 4.52E-02 9.16E-02 2.59E-01
66 singlet -72.137688 6.55 52795 189.415 1.46E-02 2.23E-01 -1.93E-01 6.53E-02 3.02E-01
67 singlet -72.136307 6.58 53098 188.334 2.75E-02 1.39E-01 -3.83E-01 -6.31E-02 4.13E-01
68 singlet -72.135545 6.60 53265 187.743 1.68E-02 -1.14E-01 2.99E-01 -3.90E-02 3.22E-01
69 singlet -72.135268 6.61 53326 187.529 3.18E-02 2.20E-01 -2.78E-01 -2.65E-01 4.43E-01
70 singlet -72.134003 6.65 53603 186.557 1.15E-02 -2.37E-01 -1.18E-01 -1.46E-02 2.66E-01
71 singlet -72.133640 6.66 53683 186.280 7.27E-03 1.79E-01 -9.52E-02 5.75E-02 2.11E-01
72 singlet -72.132184 6.70 54003 185.178 1.24E-03 6.38E-02 -4.67E-02 3.66E-02 8.72E-02
73 singlet -72.132092 6.70 54023 185.109 1.94E-01 9.85E-01 4.26E-01 -1.84E-01 1.08
74 singlet -72.131668 6.71 54116 184.790 3.78E-03 -4.04E-02 4.47E-02 -1.39E-01 1.51E-01
75 singlet -72.131186 6.72 54222 184.430 2.15E-02 -1.69E-02 -3.24E-01 1.58E-01 3.61E-01
76 singlet -72.130980 6.73 54267 184.276 1.60E-02 -1.03E-02 1.60E-01 2.67E-01 3.12E-01
77 singlet -72.130770 6.73 54313 184.120 1.62E-02 1.56E-01 -2.65E-01 -6.04E-02 3.13E-01
78 singlet -72.130262 6.75 54424 183.743 1.02E-01 2.24E-01 4.47E-01 6.06E-01 7.86E-01
79 singlet -72.129875 6.76 54509 183.456 4.98E-02 1.18E-01 -5.05E-02 -5.33E-01 5.48E-01
80 singlet -72.128986 6.78 54705 182.802 9.40E-02 8.70E-02 4.80E-01 5.72E-01 7.52E-01
81 singlet -72.128509 6.80 54809 182.453 1.69E-02 2.36E-01 1.52E-01 -1.51E-01 3.19E-01
82 singlet -72.127997 6.81 54922 182.079 1.82E-01 6.70E-01 4.70E-01 6.47E-01 1.04
83 singlet -72.127515 6.82 55027 181.730 5.53E-02 -3.44E-01 -2.04E-01 -4.13E-01 5.75E-01
84 singlet -72.126589 6.85 55231 181.061 3.62E-01 8.30E-01 3.93E-01 1.14 1.47
85 singlet -72.125667 6.87 55433 180.400 8.72E-03 9.35E-02 1.33E-01 1.58E-01 2.27E-01
86 singlet -72.124512 6.90 55686 179.579 1.41E-02 -6.10E-02 -5.64E-02 2.77E-01 2.89E-01
87 singlet -72.123806 6.92 55841 179.081 2.11E-02 3.39E-01 9.66E-02 1.23E-02 3.53E-01
88 singlet -72.123086 6.94 55999 178.575 9.54E-04 3.03E-02 -4.83E-02 -4.85E-02 7.48E-02
89 singlet -72.122995 6.95 56019 178.511 1.14E-01 -6.93E-01 -3.25E-01 2.90E-01 8.18E-01
90 singlet -72.122639 6.96 56098 178.263 3.67E-02 1.21E-01 -3.37E-01 -2.96E-01 4.64E-01
91 singlet -72.122130 6.97 56209 177.909 1.87E-02 1.37E-01 1.90E-01 2.34E-01 3.31E-01
92 singlet -72.121287 6.99 56394 177.325 1.13E-03 -3.04E-02 7.42E-02 1.41E-02 8.14E-02
93 singlet -72.120686 7.01 56526 176.911 4.75E-02 -4.67E-01 -1.02E-01 2.19E-01 5.26E-01
94 singlet -72.120132 7.02 56648 176.531 1.04E-02 7.13E-02 -2.12E-01 1.01E-01 2.46E-01
95 singlet -72.119848 7.03 56710 176.338 2.78E-02 3.62E-01 -4.41E-02 -1.67E-01 4.01E-01
96 singlet -72.119485 7.04 56790 176.090 3.59E-02 -1.84E-01 -2.12E-01 -3.59E-01 4.56E-01
97 singlet -72.119268 7.05 56837 175.942 2.46E-02 -3.66E-02 -3.69E-01 6.70E-02 3.77E-01
98 singlet -72.118913 7.06 56915 175.702 2.63E-03 9.15E-03 1.21E-01 2.21E-02 1.23E-01
99 singlet -72.118395 7.07 57029 175.351 1.08E-02 1.37E-01 -4.13E-02 -2.04E-01 2.50E-01
100 singlet -72.118275 7.07 57055 175.271 5.08E-02 -5.18E-01 8.49E-04 1.57E-01 5.41E-01
101 singlet -72.117380 7.10 57252 174.669 7.03E-03 1.70E-01 6.30E-02 -8.65E-02 2.01E-01
102 singlet -72.117239 7.10 57283 174.574 2.43E-03 9.68E-02 -3.80E-02 -5.63E-02 1.18E-01
103 singlet -72.116651 7.12 57412 174.182 1.82E-02 -1.35E-01 -2.84E-01 -7.45E-02 3.23E-01
104 singlet -72.116455 7.12 57455 174.052 4.63E-03 8.70E-02 2.46E-02 -1.35E-01 1.62E-01
105 singlet -72.116336 7.13 57481 173.973 5.29E-03 6.50E-02 1.61E-01 6.57E-03 1.74E-01
106 singlet -72.115482 7.15 57668 173.407 1.59E-02 7.38E-02 -5.57E-02 2.86E-01 3.01E-01
107 singlet -72.114655 7.17 57850 172.863 3.30E-02 -3.81E-01 6.33E-02 -1.97E-01 4.33E-01
108 singlet -72.114329 7.18 57921 172.650 2.11E-03 1.04E-01 3.23E-02 1.15E-02 1.09E-01
109 singlet -72.113840 7.19 58029 172.330 5.50E-03 -1.44E-01 -9.46E-02 3.72E-02 1.76E-01
110 singlet -72.113703 7.20 58059 172.241 3.46E-03 -9.58E-02 -9.36E-02 -4.08E-02 1.40E-01
111 singlet -72.113627 7.20 58075 172.192 1.68E-02 1.61E-01 -1.10E-01 2.39E-01 3.09E-01
112 singlet -72.113511 7.20 58101 172.116 2.11E-02 -1.10E-01 -5.38E-02 3.23E-01 3.46E-01
113 singlet -72.112988 7.22 58216 171.777 9.09E-03 1.93E-01 -7.27E-02 9.40E-02 2.26E-01
114 singlet -72.111739 7.25 58490 170.972 1.36E-02 1.35E-02 -9.10E-02 -2.61E-01 2.77E-01
115 singlet -72.111470 7.26 58549 170.799 2.91E-02 3.40E-01 -1.22E-01 1.80E-01 4.04E-01
116 singlet -72.111227 7.27 58602 170.644 2.19E-02 3.12E-01 -3.65E-02 -1.55E-01 3.50E-01
117 singlet -72.111114 7.27 58627 170.572 6.53E-03 -5.02E-02 -9.60E-02 1.57E-01 1.91E-01
118 singlet -72.110514 7.29 58759 170.189 5.07E-02 -3.59E-02 -2.71E-01 -4.57E-01 5.33E-01
119 singlet -72.110416 7.29 58780 170.128 2.81E-02 -2.40E-01 -2.33E-01 2.13E-01 3.97E-01
120 singlet -72.110004 7.30 58871 169.866 1.62E-03 7.92E-02 4.73E-02 2.33E-02 9.52E-02
121 singlet -72.109231 7.32 59040 169.378 2.61E-03 1.10E-01 7.79E-03 4.81E-02 1.20E-01
122 singlet -72.108314 7.34 59241 168.802 1.16E-02 2.49E-01 4.80E-02 -6.42E-03 2.54E-01
123 singlet -72.108200 7.35 59267 168.731 4.13E-03 3.23E-02 -1.47E-01 1.17E-03 1.51E-01
124 singlet -72.107975 7.35 59316 168.590 4.91E-03 -2.28E-02 -1.52E-01 6.01E-02 1.65E-01
125 singlet -72.107858 7.36 59341 168.518 2.13E-02 1.21E-01 2.78E-01 -1.60E-01 3.43E-01
126 singlet -72.107441 7.37 59433 168.258 1.60E-02 -1.70E-01 -1.32E-01 2.05E-01 2.97E-01
127 singlet -72.106610 7.39 59616 167.743 3.37E-02 3.72E-02 -4.28E-01 3.09E-02 4.31E-01
128 singlet -72.106500 7.39 59640 167.675 1.31E-03 -8.16E-02 -2.01E-02 -1.43E-02 8.52E-02
129 singlet -72.105668 7.42 59822 167.164 2.65E-03 -8.65E-02 6.55E-03 -8.40E-02 1.20E-01
130 singlet -72.105304 7.43 59902 166.941 2.09E-03 9.79E-03 6.78E-02 8.25E-02 1.07E-01
131 singlet -72.104544 7.45 60069 166.477 8.13E-03 1.96E-01 -9.80E-03 7.77E-02 2.11E-01
132 singlet -72.103614 7.47 60273 165.913 6.86E-03 1.86E-01 -1.28E-03 5.34E-02 1.93E-01
133 singlet -72.103430 7.48 60313 165.802 3.41E-04 -3.21E-02 1.52E-02 -2.43E-02 4.31E-02
134 singlet -72.102949 7.49 60419 165.513 5.72E-03 1.10E-01 -7.08E-02 -1.17E-01 1.76E-01
135 singlet -72.102423 7.51 60534 165.197 1.47E-02 -2.19E-01 7.53E-02 1.61E-01 2.83E-01
136 singlet -72.101989 7.52 60630 164.938 1.18E-02 -4.82E-02 -2.47E-01 -1.74E-02 2.53E-01
137 singlet -72.101631 7.53 60708 164.724 2.58E-02 1.82E-01 2.86E-01 -1.56E-01 3.74E-01
138 singlet -72.101556 7.53 60725 164.679 6.65E-03 1.09E-01 5.88E-02 1.43E-01 1.90E-01
139 singlet -72.101363 7.53 60767 164.565 2.54E-02 -4.21E-02 3.66E-01 4.62E-02 3.71E-01
140 singlet -72.101189 7.54 60805 164.461 1.63E-02 1.51E-01 2.52E-01 4.46E-02 2.97E-01
141 singlet -72.100470 7.56 60963 164.036 6.72E-03 -6.46E-02 -1.62E-01 -7.56E-02 1.90E-01
142 singlet -72.100271 7.56 61007 163.918 2.07E-02 2.43E-01 -7.83E-03 2.29E-01 3.34E-01
143 singlet -72.100058 7.57 61053 163.793 1.17E-02 -2.01E-01 1.49E-01 3.71E-03 2.51E-01
144 singlet -72.099888 7.57 61091 163.692 2.68E-03 6.42E-02 9.48E-02 3.71E-02 1.20E-01
145 singlet -72.099256 7.59 61229 163.322 9.48E-04 6.95E-02 -1.52E-02 6.02E-03 7.14E-02
146 singlet -72.098827 7.60 61324 163.071 1.67E-03 -7.29E-02 -5.22E-02 3.08E-02 9.49E-02
147 singlet -72.098202 7.62 61461 162.707 1.51E-03 -5.08E-02 -5.74E-02 4.71E-02 9.00E-02
148 singlet -72.097772 7.63 61555 162.457 4.03E-03 1.60E-02 9.82E-02 1.08E-01 1.46E-01
149 singlet -72.097590 7.64 61595 162.352 2.39E-03 -3.62E-02 -1.25E-02 1.06E-01 1.13E-01
150 singlet -72.097347 7.64 61648 162.212 2.41E-03 2.39E-02 1.07E-01 -2.64E-02 1.13E-01
151 singlet -72.097296 7.64 61660 162.183 7.85E-03 -4.13E-02 1.56E-01 -1.25E-01 2.04E-01
152 singlet -72.097153 7.65 61691 162.100 8.99E-03 1.24E-01 1.45E-01 1.07E-01 2.19E-01
153 singlet -72.096639 7.66 61804 161.804 1.43E-03 5.97E-02 -5.92E-02 2.34E-02 8.73E-02
154 singlet -72.096249 7.67 61889 161.580 5.89E-02 -4.65E-01 -2.18E-01 -2.21E-01 5.59E-01
155 singlet -72.095604 7.69 62031 161.211 2.97E-02 2.70E-01 -1.27E-01 -2.61E-01 3.97E-01
156 singlet -72.095234 7.70 62112 161.001 1.98E-03 4.09E-04 7.99E-02 -6.41E-02 1.02E-01
157 singlet -72.094974 7.71 62169 160.853 3.53E-03 -1.23E-01 5.46E-02 2.16E-02 1.36E-01
158 singlet -72.094645 7.72 62241 160.667 4.32E-03 1.09E-01 7.14E-02 -7.59E-02 1.51E-01
159 singlet -72.094630 7.72 62245 160.658 5.80E-04 2.92E-02 4.00E-02 2.47E-02 5.54E-02
160 singlet -72.094482 7.72 62277 160.574 6.39E-03 -4.47E-02 5.09E-02 1.70E-01 1.83E-01
161 singlet -72.094155 7.73 62349 160.389 8.82E-03 -1.53E-01 -3.32E-02 1.48E-01 2.15E-01
162 singlet -72.093851 7.74 62416 160.218 1.69E-02 1.72E-01 1.47E-01 -1.94E-01 2.98E-01
163 singlet -72.093466 7.75 62500 160.001 1.67E-02 2.45E-01 2.56E-02 -1.64E-01 2.97E-01
164 singlet -72.093104 7.76 62580 159.798 5.66E-02 5.16E-01 7.51E-02 -1.60E-01 5.45E-01
165 singlet -72.092543 7.77 62703 159.484 2.81E-02 -2.75E-01 -2.66E-01 1.91E-02 3.84E-01
166 singlet -72.092121 7.79 62795 159.249 4.83E-03 -3.93E-02 -6.51E-02 1.39E-01 1.59E-01
167 singlet -72.091727 7.80 62882 159.030 2.43E-02 3.33E-03 3.57E-01 -9.36E-03 3.57E-01
168 singlet -72.091404 7.81 62953 158.851 2.75E-02 -2.37E-01 2.28E-02 -2.94E-01 3.79E-01
169 singlet -72.091161 7.81 63006 158.717 2.58E-02 3.34E-01 -1.50E-01 -2.87E-02 3.67E-01
170 singlet -72.090760 7.82 63094 158.495 5.93E-03 -1.22E-01 1.24E-01 2.10E-02 1.76E-01
171 singlet -72.090281 7.84 63199 158.231 5.37E-03 2.77E-02 -1.28E-01 -1.03E-01 1.67E-01
172 singlet -72.090088 7.84 63242 158.126 1.77E-02 -1.00E-01 -2.60E-01 1.20E-01 3.03E-01
173 singlet -72.089987 7.84 63264 158.070 2.55E-02 1.68E-01 3.19E-01 5.38E-02 3.64E-01
174 singlet -72.089610 7.85 63346 157.864 9.02E-03 -1.51E-01 1.07E-01 -1.11E-01 2.16E-01
175 singlet -72.089304 7.86 63414 157.696 1.51E-02 4.95E-02 2.26E-01 1.58E-01 2.80E-01
176 singlet -72.088700 7.88 63546 157.368 2.29E-03 9.19E-02 4.93E-02 3.14E-02 1.08E-01
177 singlet -72.088606 7.88 63567 157.316 9.91E-04 7.30E-03 -2.27E-02 -6.75E-02 7.16E-02
178 singlet -72.088381 7.89 63616 157.194 3.54E-03 -2.75E-02 -8.79E-02 9.92E-02 1.35E-01
179 singlet -72.088190 7.89 63658 157.091 2.14E-03 -3.52E-02 -9.75E-02 1.88E-02 1.05E-01
180 singlet -72.088000 7.90 63700 156.988 8.38E-03 -2.00E-01 -3.98E-02 3.73E-02 2.08E-01
181 singlet -72.087610 7.91 63785 156.777 1.03E-02 1.10E-01 5.16E-02 1.97E-01 2.31E-01
182 singlet -72.087226 7.92 63870 156.571 2.75E-02 8.64E-03 -6.21E-02 -3.71E-01 3.76E-01
183 singlet -72.086875 7.93 63947 156.382 2.25E-02 -3.02E-01 1.56E-01 -1.40E-02 3.40E-01
184 singlet -72.086869 7.93 63948 156.379 2.23E-03 -2.86E-03 1.60E-02 -1.06E-01 1.07E-01
185 singlet -72.086225 7.95 64089 156.034 5.51E-03 -1.43E-01 -3.75E-02 8.02E-02 1.68E-01
186 singlet -72.085808 7.96 64181 155.811 1.48E-02 -1.93E-01 3.07E-02 1.94E-01 2.76E-01
187 singlet -72.085183 7.97 64318 155.479 2.03E-02 4.14E-02 1.61E-01 2.76E-01 3.23E-01
188 singlet -72.084920 7.98 64376 155.339 3.84E-02 -3.86E-01 2.09E-01 5.76E-02 4.43E-01
189 singlet -72.084840 7.98 64393 155.297 2.19E-02 -5.93E-02 3.05E-01 1.24E-01 3.34E-01
190 singlet -72.084566 7.99 64454 155.152 5.69E-03 1.47E-01 2.48E-02 -8.21E-02 1.70E-01
191 singlet -72.084308 8.00 64510 155.016 1.36E-01 4.51E-01 -4.28E-01 -5.54E-01 8.33E-01
192 singlet -72.084044 8.01 64568 154.877 4.73E-02 2.05E-01 -4.04E-01 -1.90E-01 4.91E-01
193 singlet -72.083905 8.01 64599 154.804 4.47E-02 2.55E-01 -3.75E-01 1.47E-01 4.77E-01
194 singlet -72.083705 8.01 64643 154.698 1.22E-02 1.12E-01 -2.22E-01 5.29E-04 2.49E-01
195 singlet -72.083552 8.02 64676 154.618 1.08E-02 -1.79E-01 1.50E-01 9.63E-03 2.34E-01
196 singlet -72.083415 8.02 64706 154.546 7.48E-02 1.58E-01 -4.28E-01 -4.14E-01 6.17E-01
197 singlet -72.083076 8.03 64780 154.369 3.14E-02 -7.63E-02 7.41E-02 -3.85E-01 3.99E-01
198 singlet -72.083008 8.03 64796 154.333 4.59E-02 1.21E-01 4.27E-03 -4.67E-01 4.83E-01
199 singlet -72.082680 8.04 64867 154.162 4.21E-03 1.34E-01 -5.68E-02 -8.95E-03 1.46E-01
200 singlet -72.082493 8.05 64908 154.065 2.76E-02 -1.25E-02 3.59E-01 -1.02E-01 3.74E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.61Osc. strength : 3.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -6.7667 105a -2.3775 95.14
104a -6.7667 106a -2.0328 2.89

2 singlet∆E (eV): 3.69Osc. strength : 5.17E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.2229 105a -2.3775 59.54
101a -7.2229 106a -2.0328 4.17
101a -7.2229 107a -1.7172 25.81
101a -7.2229 108a -1.6206 5.7
102a -7.1766 105a -2.3775 1.99

3 singlet∆E (eV): 3.73Osc. strength : 1.48E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.2229 105a -2.3775 1.61
102a -7.1766 105a -2.3775 48.36
102a -7.1766 106a -2.0328 14.21
102a -7.1766 107a -1.7172 1.41
102a -7.1766 108a -1.6206 32.36

4 singlet∆E (eV): 3.92Osc. strength : 7.21E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -6.7667 105a -2.3775 3.01
104a -6.7667 106a -2.0328 96.03

5 singlet∆E (eV): 3.97Osc. strength : 2.92E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.3468 105a -2.3775 2.15
100a -7.3468 106a -2.0328 3.93
103a -7.0824 105a -2.3775 88.21
103a -7.0824 107a -1.7172 1.45

6 singlet∆E (eV): 4.15Osc. strength : 2.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.3468 105a -2.3775 48.42
100a -7.3468 107a -1.7172 4.91
103a -7.0824 106a -2.0328 38.74
103a -7.0824 108a -1.6206 2.23

7 singlet∆E (eV): 4.17Osc. strength : 1.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.2229 105a -2.3775 20.65
101a -7.2229 106a -2.0328 13.93
101a -7.2229 107a -1.7172 56.01
101a -7.2229 108a -1.6206 3.59
102a -7.1766 107a -1.7172 1.38
103a -7.0824 106a -2.0328 1.69

8 singlet∆E (eV): 4.21Osc. strength : 3.94E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.1766 105a -2.3775 12.07
102a -7.1766 106a -2.0328 26.6
102a -7.1766 107a -1.7172 10.22
102a -7.1766 108a -1.6206 47.8

9 singlet∆E (eV): 4.30Osc. strength : 7.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6404 105a -2.3775 4.79
100a -7.3468 105a -2.3775 33.55
100a -7.3468 106a -2.0328 6.39
103a -7.0824 105a -2.3775 3.78
103a -7.0824 106a -2.0328 46.31

10 singlet∆E (eV): 4.40Osc. strength : 2.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -6.7667 107a -1.7172 84.71
104a -6.7667 108a -1.6206 13.58

11 singlet∆E (eV): 4.47Osc. strength : 3.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6404 105a -2.3775 72.72
100a -7.3468 105a -2.3775 1.72
101a -7.2229 106a -2.0328 1.45
102a -7.1766 105a -2.3775 6.77
102a -7.1766 106a -2.0328 9.85
103a -7.0824 106a -2.0328 4.15

12 singlet∆E (eV): 4.48Osc. strength : 2.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6404 105a -2.3775 15.07
101a -7.2229 105a -2.3775 1.15
102a -7.1766 105a -2.3775 26.1
102a -7.1766 106a -2.0328 43.01
102a -7.1766 108a -1.6206 3.51
104a -6.7667 108a -1.6206 8.37

13 singlet∆E (eV): 4.48Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6404 105a -2.3775 1.8
102a -7.1766 105a -2.3775 2.66
102a -7.1766 106a -2.0328 3.89
104a -6.7667 107a -1.7172 12.87
104a -6.7667 108a -1.6206 76.43

14 singlet∆E (eV): 4.52Osc. strength : 1.02E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6404 105a -2.3775 1.73
100a -7.3468 105a -2.3775 5.4
100a -7.3468 106a -2.0328 76.49
103a -7.0824 105a -2.3775 3.27
103a -7.0824 106a -2.0328 3.17
103a -7.0824 107a -1.7172 4.68
103a -7.0824 108a -1.6206 1.3

15 singlet∆E (eV): 4.61Osc. strength : 3.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6404 105a -2.3775 1.28
101a -7.2229 105a -2.3775 14.1
101a -7.2229 106a -2.0328 77.29
101a -7.2229 107a -1.7172 4.06

16 singlet∆E (eV): 4.74Osc. strength : 3.57E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6404 106a -2.0328 20.34
100a -7.3468 106a -2.0328 7.56
103a -7.0824 107a -1.7172 60.91
103a -7.0824 108a -1.6206 5.9

17 singlet∆E (eV): 4.79Osc. strength : 9.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6404 106a -2.0328 74.14
100a -7.3468 106a -2.0328 1.11
103a -7.0824 107a -1.7172 21.4

18 singlet∆E (eV): 4.91Osc. strength : 3.02E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6404 106a -2.0328 1.6
100a -7.3468 107a -1.7172 12.09
103a -7.0824 107a -1.7172 6.4
103a -7.0824 108a -1.6206 72.76

19 singlet∆E (eV): 5.01Osc. strength : 2.71E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.2229 107a -1.7172 1.64
102a -7.1766 107a -1.7172 85.27
102a -7.1766 108a -1.6206 11.37

20 singlet∆E (eV): 5.05Osc. strength : 5.69E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6404 111a -0.2084 1.08
100a -7.3468 105a -2.3775 3.52
100a -7.3468 107a -1.7172 65.85
103a -7.0824 106a -2.0328 1.16
103a -7.0824 108a -1.6206 7.08
104a -6.7667 109a -0.6364 12.44

21 singlet∆E (eV): 5.12Osc. strength : 7.28E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.2229 107a -1.7172 8.99
101a -7.2229 108a -1.6206 85.5
102a -7.1766 108a -1.6206 1.46
104a -6.7667 109a -0.6364 1.18

22 singlet∆E (eV): 5.14Osc. strength : 1.89E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.6066 105a -2.3775 1.08
100a -7.3468 108a -1.6206 92.47
103a -7.0824 108a -1.6206 1.65

23 singlet∆E (eV): 5.16Osc. strength : 4.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6404 108a -1.6206 2.08
99a -7.6404 109a -0.6364 1.84
99a -7.6404 111a -0.2084 12.25
100a -7.3468 107a -1.7172 9.04
101a -7.2229 108a -1.6206 1.85
103a -7.0824 108a -1.6206 2.34
104a -6.7667 109a -0.6364 58.9
104a -6.7667 111a -0.2084 2.73

24 singlet∆E (eV): 5.23Osc. strength : 5.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6404 107a -1.7172 93.46

25 singlet∆E (eV): 5.39Osc. strength : 2.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.6066 105a -2.3775 2.73
99a -7.6404 108a -1.6206 90.97
104a -6.7667 109a -0.6364 1.18

26 singlet∆E (eV): 5.44Osc. strength : 6.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7305 105a -2.3775 3.48
98a -8.6066 105a -2.3775 85.72
98a -8.6066 106a -2.0328 1.49
99a -7.6404 108a -1.6206 2.11

27 singlet∆E (eV): 5.54Osc. strength : 8.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4119 105a -2.3775 1.75
95a -9.4119 106a -2.0328 1.56
96a -9.3724 105a -2.3775 1.83
97a -8.7305 105a -2.3775 16.64
104a -6.7667 110a -0.4301 59.37
104a -6.7667 112a -0.1427 2.44
104a -6.7667 114a 0.1003 6.34

28 singlet∆E (eV): 5.54Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4119 105a -2.3775 4.83
95a -9.4119 106a -2.0328 3.9
95a -9.4119 107a -1.7172 1.38
96a -9.3724 105a -2.3775 5
96a -9.3724 106a -2.0328 1.94
97a -8.7305 105a -2.3775 43.97
97a -8.7305 106a -2.0328 1.28
104a -6.7667 110a -0.4301 23.07
104a -6.7667 114a 0.1003 2.46

29 singlet∆E (eV): 5.59Osc. strength : 1.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.5937 105a -2.3775 6.24
93a -9.5937 106a -2.0328 1.6
93a -9.5937 107a -1.7172 2.1
94a -9.5501 105a -2.3775 2.26
95a -9.4119 105a -2.3775 35.94
95a -9.4119 106a -2.0328 9.27
95a -9.4119 107a -1.7172 8.21
96a -9.3724 106a -2.0328 17.26
96a -9.3724 108a -1.6206 1.74
97a -8.7305 105a -2.3775 6.41

30 singlet∆E (eV): 5.60Osc. strength : 6.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.5937 106a -2.0328 1.14
95a -9.4119 106a -2.0328 3.91
96a -9.3724 105a -2.3775 27.4
96a -9.3724 106a -2.0328 27.97
96a -9.3724 107a -1.7172 4.85
96a -9.3724 108a -1.6206 5.85
97a -8.7305 105a -2.3775 18.18
98a -8.6066 105a -2.3775 1.08
99a -7.6404 108a -1.6206 1.7

31 singlet∆E (eV): 5.77Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.6066 106a -2.0328 3.24
100a -7.3468 112a -0.1427 2.2
103a -7.0824 109a -0.6364 76.01
103a -7.0824 110a -0.4301 11.1
103a -7.0824 112a -0.1427 1.04
103a -7.0824 114a 0.1003 1.07
104a -6.7667 111a -0.2084 1.41

32 singlet∆E (eV): 5.82Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5020 108a -1.6206 1.01
98a -8.6066 106a -2.0328 77
98a -8.6066 107a -1.7172 2.37
98a -8.6066 108a -1.6206 5.9
103a -7.0824 110a -0.4301 3.94

33 singlet∆E (eV): 5.86Osc. strength : 3.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.6066 106a -2.0328 1.56
100a -7.3468 112a -0.1427 3.94
103a -7.0824 109a -0.6364 13.96
103a -7.0824 110a -0.4301 60.76
103a -7.0824 112a -0.1427 2.22
103a -7.0824 114a 0.1003 1.75
104a -6.7667 109a -0.6364 1.12
104a -6.7667 111a -0.2084 5.33
104a -6.7667 112a -0.1427 1.06

34 singlet∆E (eV): 5.88Osc. strength : 4.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.1766 109a -0.6364 19.73
102a -7.1766 110a -0.4301 37.66
102a -7.1766 111a -0.2084 4.9
102a -7.1766 112a -0.1427 19.15
102a -7.1766 113a 0.0588 2.49
102a -7.1766 114a 0.1003 7.34
102a -7.1766 118a 0.6271 1.15
103a -7.0824 110a -0.4301 1.26

35 singlet∆E (eV): 5.89Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7305 106a -2.0328 76.81
97a -8.7305 107a -1.7172 9.24
98a -8.6066 107a -1.7172 1.28
98a -8.6066 108a -1.6206 1.01
104a -6.7667 111a -0.2084 2.55

36 singlet∆E (eV): 5.93Osc. strength : 4.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.2229 109a -0.6364 12.64
101a -7.2229 110a -0.4301 43.62
101a -7.2229 112a -0.1427 19.12
101a -7.2229 113a 0.0588 6.3
101a -7.2229 114a 0.1003 4.48
101a -7.2229 115a 0.3306 1.93
101a -7.2229 116a 0.4488 1.09
104a -6.7667 111a -0.2084 1.05
104a -6.7667 112a -0.1427 2.88

37 singlet∆E (eV): 5.95Osc. strength : 6.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7305 106a -2.0328 1.35
99a -7.6404 109a -0.6364 3.18
100a -7.3468 109a -0.6364 6.73
100a -7.3468 110a -0.4301 5.57
101a -7.2229 110a -0.4301 1.71
103a -7.0824 109a -0.6364 1.92
103a -7.0824 110a -0.4301 1.04
103a -7.0824 111a -0.2084 1.05
103a -7.0824 112a -0.1427 6.57
104a -6.7667 109a -0.6364 2.85

38 singlet∆E (eV): 5.96Osc. strength : 3.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7305 106a -2.0328 1.17
99a -7.6404 109a -0.6364 8.74
100a -7.3468 109a -0.6364 3.82
103a -7.0824 109a -0.6364 2.52
104a -6.7667 109a -0.6364 1.25
104a -6.7667 110a -0.4301 2.67
104a -6.7667 111a -0.2084 38.91
104a -6.7667 112a -0.1427 31.39
104a -6.7667 113a 0.0588 1.25
104a -6.7667 116a 0.4488 1.23

39 singlet∆E (eV): 5.97Osc. strength : 6.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6404 109a -0.6364 3.91
100a -7.3468 109a -0.6364 9.51
100a -7.3468 110a -0.4301 28.15
100a -7.3468 112a -0.1427 2.71
100a -7.3468 114a 0.1003 1.97
101a -7.2229 110a -0.4301 1.58
101a -7.2229 112a -0.1427 1.06
103a -7.0824 110a -0.4301 4.01
103a -7.0824 111a -0.2084 2.24
103a -7.0824 112a -0.1427 22.83

40 singlet∆E (eV): 6.06Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.1766 109a -0.6364 75.99
102a -7.1766 110a -0.4301 17.41
102a -7.1766 112a -0.1427 2.32

41 singlet∆E (eV): 6.09Osc. strength : 3.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4119 105a -2.3775 3.13
96a -9.3724 105a -2.3775 38.82
96a -9.3724 106a -2.0328 12.77
96a -9.3724 108a -1.6206 6.6
98a -8.6066 107a -1.7172 1.39
98a -8.6066 108a -1.6206 4.16
100a -7.3468 109a -0.6364 14.9
100a -7.3468 110a -0.4301 2.44
101a -7.2229 109a -0.6364 1.86
104a -6.7667 113a 0.0588 2.57

42 singlet∆E (eV): 6.10Osc. strength : 3.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.3724 105a -2.3775 5.83
96a -9.3724 106a -2.0328 1.83
96a -9.3724 108a -1.6206 1.06
100a -7.3468 109a -0.6364 1.09
104a -6.7667 110a -0.4301 1.59
104a -6.7667 112a -0.1427 4.47
104a -6.7667 113a 0.0588 43.87
104a -6.7667 114a 0.1003 28.18
104a -6.7667 115a 0.3306 1.9
104a -6.7667 116a 0.4488 1.2

43 singlet∆E (eV): 6.11Osc. strength : 4.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.3724 105a -2.3775 6.55
96a -9.3724 106a -2.0328 2.26
96a -9.3724 108a -1.6206 1.22
100a -7.3468 109a -0.6364 16.57
100a -7.3468 110a -0.4301 2.63
101a -7.2229 109a -0.6364 55.36
101a -7.2229 110a -0.4301 6.03
103a -7.0824 112a -0.1427 1.59
104a -6.7667 113a 0.0588 1.27

44 singlet∆E (eV): 6.12Osc. strength : 5.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4119 105a -2.3775 1.75
96a -9.3724 105a -2.3775 2.41
96a -9.3724 106a -2.0328 1.32
97a -8.7305 107a -1.7172 1.44
99a -7.6404 109a -0.6364 3.09
100a -7.3468 109a -0.6364 39.98
100a -7.3468 110a -0.4301 6.08
101a -7.2229 109a -0.6364 27.74
101a -7.2229 110a -0.4301 2.5
103a -7.0824 112a -0.1427 2.83

45 singlet∆E (eV): 6.16Osc. strength : 8.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -6.7667 110a -0.4301 5.57
104a -6.7667 113a 0.0588 31.14
104a -6.7667 114a 0.1003 51.72
104a -6.7667 115a 0.3306 1.93
104a -6.7667 117a 0.5254 1.44
104a -6.7667 123a 0.9565 1.01

46 singlet∆E (eV): 6.18Osc. strength : 4.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.5937 106a -2.0328 1.59
93a -9.5937 107a -1.7172 2.29
94a -9.5501 106a -2.0328 1.01
95a -9.4119 105a -2.3775 24.24
95a -9.4119 106a -2.0328 20.73
95a -9.4119 107a -1.7172 13.34
95a -9.4119 108a -1.6206 1.19
96a -9.3724 105a -2.3775 3.47
96a -9.3724 107a -1.7172 2
97a -8.7305 107a -1.7172 9.35

47 singlet∆E (eV): 6.23Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4119 106a -2.0328 1.62
96a -9.3724 105a -2.3775 1.77
97a -8.7305 107a -1.7172 2.58
98a -8.6066 107a -1.7172 66.29
98a -8.6066 108a -1.6206 2.34
103a -7.0824 111a -0.2084 15.39

48 singlet∆E (eV): 6.23Osc. strength : 4.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.6066 107a -1.7172 17.44
98a -8.6066 108a -1.6206 1.67
100a -7.3468 110a -0.4301 3.46
100a -7.3468 112a -0.1427 2.68
103a -7.0824 110a -0.4301 3.57
103a -7.0824 111a -0.2084 58.29
103a -7.0824 114a 0.1003 2.63

49 singlet∆E (eV): 6.28Osc. strength : 5.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4119 105a -2.3775 8.21
95a -9.4119 106a -2.0328 1.9
95a -9.4119 107a -1.7172 2.13
96a -9.3724 105a -2.3775 1.56
96a -9.3724 106a -2.0328 1.36
97a -8.7305 107a -1.7172 11.46
98a -8.6066 106a -2.0328 3.59
98a -8.6066 108a -1.6206 44.45
99a -7.6404 110a -0.4301 1.44
100a -7.3468 110a -0.4301 1.9

50 singlet∆E (eV): 6.33Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7305 107a -1.7172 2.21
98a -8.6066 108a -1.6206 5.04
99a -7.6404 109a -0.6364 2.86
99a -7.6404 110a -0.4301 11.1
99a -7.6404 114a 0.1003 1
100a -7.3468 110a -0.4301 11.24
100a -7.3468 112a -0.1427 4.25
103a -7.0824 110a -0.4301 3.41
103a -7.0824 111a -0.2084 13.03
103a -7.0824 112a -0.1427 19.03

51 singlet∆E (eV): 6.35Osc. strength : 1.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6404 109a -0.6364 2.37
100a -7.3468 110a -0.4301 1.53
103a -7.0824 112a -0.1427 5.43
103a -7.0824 113a 0.0588 1.17
104a -6.7667 110a -0.4301 2.08
104a -6.7667 114a 0.1003 1.64
104a -6.7667 115a 0.3306 68.6
104a -6.7667 116a 0.4488 1.02
104a -6.7667 117a 0.5254 1.56
104a -6.7667 119a 0.7307 1.12

52 singlet∆E (eV): 6.37Osc. strength : 2.44E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5020 105a -2.3775 1.04
93a -9.5937 105a -2.3775 10.69
94a -9.5501 105a -2.3775 1.88
95a -9.4119 105a -2.3775 4.59
95a -9.4119 106a -2.0328 1.82
97a -8.7305 106a -2.0328 5.04
97a -8.7305 107a -1.7172 36.02
98a -8.6066 108a -1.6206 10.78
101a -7.2229 110a -0.4301 3.49
102a -7.1766 110a -0.4301 3.33

53 singlet∆E (eV): 6.38Osc. strength : 5.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7305 107a -1.7172 1.72
97a -8.7305 108a -1.6206 2.3
98a -8.6066 108a -1.6206 3.52
99a -7.6404 110a -0.4301 1.7
102a -7.1766 109a -0.6364 1.68
102a -7.1766 110a -0.4301 31.86
102a -7.1766 111a -0.2084 19.24
102a -7.1766 112a -0.1427 19.97
102a -7.1766 114a 0.1003 4.6
102a -7.1766 115a 0.3306 1.21

54 singlet∆E (eV): 6.40Osc. strength : 9.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.5937 105a -2.3775 4.38
94a -9.5501 105a -2.3775 2.08
96a -9.3724 106a -2.0328 1.2
96a -9.3724 108a -1.6206 1.25
97a -8.7305 108a -1.6206 50.6
99a -7.6404 110a -0.4301 10.97
99a -7.6404 114a 0.1003 1.03
100a -7.3468 110a -0.4301 2.74
101a -7.2229 110a -0.4301 2.56
101a -7.2229 112a -0.1427 1.01

55 singlet∆E (eV): 6.40Osc. strength : 1.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.5937 105a -2.3775 29.84
93a -9.5937 106a -2.0328 1.16
95a -9.4119 105a -2.3775 1.04
95a -9.4119 107a -1.7172 1.52
97a -8.7305 107a -1.7172 2.03
97a -8.7305 108a -1.6206 27.62
99a -7.6404 109a -0.6364 1.16
99a -7.6404 110a -0.4301 8.49
101a -7.2229 110a -0.4301 1.24
102a -7.1766 110a -0.4301 1.19

56 singlet∆E (eV): 6.42Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.5937 105a -2.3775 5.99
94a -9.5501 105a -2.3775 69.65
94a -9.5501 106a -2.0328 3.17
95a -9.4119 105a -2.3775 5.81
95a -9.4119 107a -1.7172 1.1
99a -7.6404 110a -0.4301 1.94
100a -7.3468 110a -0.4301 1.83
103a -7.0824 112a -0.1427 2.41
103a -7.0824 114a 0.1003 1.13

57 singlet∆E (eV): 6.43Osc. strength : 1.15E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.5937 105a -2.3775 29.48
94a -9.5501 105a -2.3775 14.25
95a -9.4119 107a -1.7172 1.16
97a -8.7305 106a -2.0328 2
97a -8.7305 107a -1.7172 6.16
97a -8.7305 108a -1.6206 5.75
98a -8.6066 108a -1.6206 2.92
99a -7.6404 110a -0.4301 7.86
100a -7.3468 110a -0.4301 1.49
103a -7.0824 112a -0.1427 4.19

58 singlet∆E (eV): 6.44Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5501 105a -2.3775 1.03
97a -8.7305 108a -1.6206 1.32
99a -7.6404 110a -0.4301 2.18
100a -7.3468 110a -0.4301 22.19
100a -7.3468 111a -0.2084 1.63
100a -7.3468 112a -0.1427 10.3
100a -7.3468 113a 0.0588 6.05
100a -7.3468 114a 0.1003 2.88
100a -7.3468 115a 0.3306 4
100a -7.3468 116a 0.4488 1.39

59 singlet∆E (eV): 6.46Osc. strength : 7.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.5937 105a -2.3775 1.15
97a -8.7305 107a -1.7172 2.44
97a -8.7305 108a -1.6206 1.05
101a -7.2229 110a -0.4301 29.36
101a -7.2229 111a -0.2084 5.19
101a -7.2229 112a -0.1427 21.2
101a -7.2229 113a 0.0588 7.81
101a -7.2229 114a 0.1003 4.99
101a -7.2229 115a 0.3306 4.44
101a -7.2229 116a 0.4488 2.66

60 singlet∆E (eV): 6.49Osc. strength : 7.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6404 109a -0.6364 1.22
99a -7.6404 110a -0.4301 24.6
99a -7.6404 114a 0.1003 3.27
100a -7.3468 111a -0.2084 10.7
100a -7.3468 112a -0.1427 3.72
101a -7.2229 110a -0.4301 2.05
101a -7.2229 112a -0.1427 1.77
101a -7.2229 113a 0.0588 1.16
103a -7.0824 110a -0.4301 1.76
103a -7.0824 111a -0.2084 1.24

61 singlet∆E (eV): 6.50Osc. strength : 3.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4119 107a -1.7172 2.7
96a -9.3724 106a -2.0328 3.94
96a -9.3724 108a -1.6206 6.96
101a -7.2229 112a -0.1427 1.34
102a -7.1766 110a -0.4301 1.44
102a -7.1766 111a -0.2084 54.11
102a -7.1766 112a -0.1427 23.41

62 singlet∆E (eV): 6.50Osc. strength : 2.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.5937 105a -2.3775 2.33
93a -9.5937 107a -1.7172 3.73
94a -9.5501 107a -1.7172 1.46
95a -9.4119 106a -2.0328 12.87
95a -9.4119 107a -1.7172 23
96a -9.3724 106a -2.0328 13.87
96a -9.3724 108a -1.6206 22.62
97a -8.7305 108a -1.6206 1.59
102a -7.1766 111a -0.2084 9.47
102a -7.1766 112a -0.1427 4.69

63 singlet∆E (eV): 6.52Osc. strength : 6.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.5937 106a -2.0328 1.41
93a -9.5937 107a -1.7172 1.59
94a -9.5501 106a -2.0328 1.32
95a -9.4119 106a -2.0328 24.54
95a -9.4119 107a -1.7172 10.82
95a -9.4119 108a -1.6206 3.1
96a -9.3724 106a -2.0328 6.66
96a -9.3724 107a -1.7172 12.84
96a -9.3724 108a -1.6206 23.62
97a -8.7305 108a -1.6206 2.56

64 singlet∆E (eV): 6.53Osc. strength : 3.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4119 106a -2.0328 1.47
95a -9.4119 107a -1.7172 1.01
100a -7.3468 111a -0.2084 42.65
100a -7.3468 112a -0.1427 1.63
101a -7.2229 111a -0.2084 39.36
103a -7.0824 113a 0.0588 5.05

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6404 110a -0.4301 1.8
100a -7.3468 111a -0.2084 28.06
100a -7.3468 112a -0.1427 1.32
101a -7.2229 110a -0.4301 1.04
101a -7.2229 111a -0.2084 35.4
101a -7.2229 112a -0.1427 1.81
103a -7.0824 113a 0.0588 3.39
104a -6.7667 112a -0.1427 1.02
104a -6.7667 116a 0.4488 15.36
104a -6.7667 117a 0.5254 1.33

66 singlet∆E (eV): 6.55Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6404 111a -0.2084 1.26
100a -7.3468 111a -0.2084 6.83
101a -7.2229 111a -0.2084 13.74
103a -7.0824 114a 0.1003 1.18
104a -6.7667 112a -0.1427 3.1
104a -6.7667 113a 0.0588 1.76
104a -6.7667 116a 0.4488 57.1
104a -6.7667 117a 0.5254 3.99
104a -6.7667 118a 0.6271 1.59
104a -6.7667 121a 0.7647 1.4

67 singlet∆E (eV): 6.58Osc. strength : 2.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6404 110a -0.4301 1.04
100a -7.3468 112a -0.1427 4.64
102a -7.1766 111a -0.2084 2.6
102a -7.1766 112a -0.1427 6.79
102a -7.1766 113a 0.0588 34.69
102a -7.1766 114a 0.1003 6.04
102a -7.1766 115a 0.3306 12.69
102a -7.1766 116a 0.4488 5.85
102a -7.1766 117a 0.5254 1.32
102a -7.1766 120a 0.7561 2.92

68 singlet∆E (eV): 6.60Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6404 110a -0.4301 1.33
100a -7.3468 110a -0.4301 1.07
100a -7.3468 112a -0.1427 38.38
100a -7.3468 113a 0.0588 9.3
100a -7.3468 117a 0.5254 1.62
102a -7.1766 112a -0.1427 1.26
102a -7.1766 113a 0.0588 3.91
102a -7.1766 114a 0.1003 1.18
102a -7.1766 115a 0.3306 1.47
103a -7.0824 114a 0.1003 14.35

69 singlet∆E (eV): 6.61Osc. strength : 3.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7305 107a -1.7172 1.09
101a -7.2229 112a -0.1427 30.56
101a -7.2229 113a 0.0588 40.22
101a -7.2229 114a 0.1003 5.41
101a -7.2229 115a 0.3306 2.75
101a -7.2229 116a 0.4488 1.58
101a -7.2229 117a 0.5254 6.18
101a -7.2229 119a 0.7307 1.8

70 singlet∆E (eV): 6.65Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.3468 113a 0.0588 8.16
100a -7.3468 114a 0.1003 1.79
103a -7.0824 114a 0.1003 9.69
103a -7.0824 115a 0.3306 4.5
103a -7.0824 117a 0.5254 1.55
103a -7.0824 120a 0.7561 2.74
104a -6.7667 113a 0.0588 2.93
104a -6.7667 115a 0.3306 2.15
104a -6.7667 116a 0.4488 4.33
104a -6.7667 117a 0.5254 44.82

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.3468 113a 0.0588 13.43
100a -7.3468 114a 0.1003 3.84
100a -7.3468 120a 0.7561 1.23
103a -7.0824 112a -0.1427 1.6
103a -7.0824 114a 0.1003 9.97
103a -7.0824 115a 0.3306 9.24
103a -7.0824 116a 0.4488 1.17
103a -7.0824 117a 0.5254 2
103a -7.0824 120a 0.7561 5.96
103a -7.0824 121a 0.7647 2.11

72 singlet∆E (eV): 6.70Osc. strength : 1.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.1766 111a -0.2084 1.91
102a -7.1766 112a -0.1427 3.94
102a -7.1766 114a 0.1003 19.86
102a -7.1766 118a 0.6271 4.83
102a -7.1766 119a 0.7307 1.72
102a -7.1766 120a 0.7561 24.84
102a -7.1766 121a 0.7647 31
102a -7.1766 122a 0.8650 3.37
102a -7.1766 127a 1.3382 1.11

73 singlet∆E (eV): 6.70Osc. strength : 1.94E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.5937 106a -2.0328 15.21
94a -9.5501 106a -2.0328 7.38
99a -7.6404 109a -0.6364 12.81
99a -7.6404 111a -0.2084 5.33
99a -7.6404 112a -0.1427 2.8
99a -7.6404 113a 0.0588 1.01
104a -6.7667 111a -0.2084 2.92
104a -6.7667 113a 0.0588 1.23
104a -6.7667 115a 0.3306 2.2
104a -6.7667 116a 0.4488 3.14

74 singlet∆E (eV): 6.71Osc. strength : 3.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.2229 112a -0.1427 3.01
101a -7.2229 113a 0.0588 1.3
101a -7.2229 114a 0.1003 2.07
101a -7.2229 116a 0.4488 1.18
101a -7.2229 117a 0.5254 6.54
101a -7.2229 118a 0.6271 1.47
101a -7.2229 119a 0.7307 63.41
101a -7.2229 121a 0.7647 3.39
101a -7.2229 122a 0.8650 3.21
101a -7.2229 123a 0.9565 1.93

75 singlet∆E (eV): 6.72Osc. strength : 2.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.5937 105a -2.3775 1.36
93a -9.5937 106a -2.0328 43.38
94a -9.5501 106a -2.0328 9.39
95a -9.4119 106a -2.0328 1.22
99a -7.6404 111a -0.2084 5.2
99a -7.6404 112a -0.1427 1.3
100a -7.3468 114a 0.1003 1.08
101a -7.2229 119a 0.7307 1.1
102a -7.1766 112a -0.1427 1.03
102a -7.1766 113a 0.0588 1.72

76 singlet∆E (eV): 6.73Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5501 106a -2.0328 17.85
99a -7.6404 111a -0.2084 2.07
99a -7.6404 112a -0.1427 1.12
102a -7.1766 112a -0.1427 2.7
102a -7.1766 113a 0.0588 19.13
102a -7.1766 114a 0.1003 26.98
102a -7.1766 115a 0.3306 1.91
102a -7.1766 117a 0.5254 2.23
102a -7.1766 118a 0.6271 2.26
102a -7.1766 121a 0.7647 10.22

77 singlet∆E (eV): 6.73Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.5937 106a -2.0328 19.3
94a -9.5501 105a -2.3775 2.17
94a -9.5501 106a -2.0328 50.94
95a -9.4119 106a -2.0328 7.87
102a -7.1766 113a 0.0588 5.12
102a -7.1766 114a 0.1003 4.24
102a -7.1766 121a 0.7647 2.19

78 singlet∆E (eV): 6.75Osc. strength : 1.02E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.5937 106a -2.0328 3.75
99a -7.6404 111a -0.2084 2.42
99a -7.6404 112a -0.1427 2.76
100a -7.3468 112a -0.1427 5.08
100a -7.3468 114a 0.1003 12.95
100a -7.3468 116a 0.4488 4.77
100a -7.3468 117a 0.5254 4.59
100a -7.3468 119a 0.7307 9.38
100a -7.3468 123a 0.9565 1.4
101a -7.2229 114a 0.1003 1.1

79 singlet∆E (eV): 6.76Osc. strength : 4.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6404 111a -0.2084 1.39
99a -7.6404 112a -0.1427 2.18
99a -7.6404 121a 0.7647 1.06
100a -7.3468 112a -0.1427 1.65
100a -7.3468 113a 0.0588 9.13
100a -7.3468 120a 0.7561 3.7
100a -7.3468 121a 0.7647 6.31
102a -7.1766 113a 0.0588 1.11
103a -7.0824 114a 0.1003 8.19
103a -7.0824 116a 0.4488 1.98

80 singlet∆E (eV): 6.78Osc. strength : 9.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6404 110a -0.4301 1.31
99a -7.6404 111a -0.2084 15.36
99a -7.6404 112a -0.1427 18.12
99a -7.6404 113a 0.0588 1.03
100a -7.3468 112a -0.1427 1.22
100a -7.3468 116a 0.4488 1.51
100a -7.3468 117a 0.5254 1.5
100a -7.3468 119a 0.7307 7.61
101a -7.2229 113a 0.0588 1.02
101a -7.2229 114a 0.1003 1.26

81 singlet∆E (eV): 6.80Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6404 109a -0.6364 1.52
99a -7.6404 112a -0.1427 4.12
99a -7.6404 113a 0.0588 3.74
100a -7.3468 114a 0.1003 2.91
100a -7.3468 115a 0.3306 1.23
100a -7.3468 119a 0.7307 1.81
101a -7.2229 112a -0.1427 2.55
101a -7.2229 113a 0.0588 6.79
101a -7.2229 114a 0.1003 30.64
101a -7.2229 116a 0.4488 5.19

82 singlet∆E (eV): 6.81Osc. strength : 1.82E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5501 106a -2.0328 1.85
99a -7.6404 109a -0.6364 9.32
99a -7.6404 111a -0.2084 3.03
100a -7.3468 114a 0.1003 1.35
101a -7.2229 113a 0.0588 5.73
101a -7.2229 114a 0.1003 13.58
101a -7.2229 116a 0.4488 2.4
101a -7.2229 118a 0.6271 1.03
104a -6.7667 109a -0.6364 1.1
104a -6.7667 111a -0.2084 3.91

83 singlet∆E (eV): 6.82Osc. strength : 5.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6404 111a -0.2084 1.47
99a -7.6404 113a 0.0588 2.66
99a -7.6404 114a 0.1003 1.12
100a -7.3468 113a 0.0588 1.59
100a -7.3468 114a 0.1003 11.54
100a -7.3468 115a 0.3306 4.05
100a -7.3468 119a 0.7307 2.65
101a -7.2229 113a 0.0588 4.27
101a -7.2229 114a 0.1003 7.63
101a -7.2229 116a 0.4488 1.74

84 singlet∆E (eV): 6.85Osc. strength : 3.62E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7305 109a -0.6364 1.06
99a -7.6404 109a -0.6364 11.29
99a -7.6404 111a -0.2084 10.76
99a -7.6404 112a -0.1427 8.89
99a -7.6404 113a 0.0588 1.73
99a -7.6404 114a 0.1003 4.19
100a -7.3468 113a 0.0588 1.89
100a -7.3468 114a 0.1003 7.04
100a -7.3468 119a 0.7307 1.59
103a -7.0824 118a 0.6271 1.24

85 singlet∆E (eV): 6.87Osc. strength : 8.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6404 112a -0.1427 7.96
99a -7.6404 113a 0.0588 1.23
100a -7.3468 113a 0.0588 19.09
100a -7.3468 114a 0.1003 8.22
100a -7.3468 119a 0.7307 8.9
103a -7.0824 115a 0.3306 25.28
103a -7.0824 116a 0.4488 4.78
103a -7.0824 119a 0.7307 4.93
104a -6.7667 120a 0.7561 2.82
104a -6.7667 122a 0.8650 1.31

86 singlet∆E (eV): 6.90Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6404 111a -0.2084 1.76
99a -7.6404 112a -0.1427 2.12
99a -7.6404 114a 0.1003 1.64
103a -7.0824 116a 0.4488 1.17
104a -6.7667 114a 0.1003 1.79
104a -6.7667 115a 0.3306 3
104a -6.7667 119a 0.7307 23.25
104a -6.7667 121a 0.7647 9.04
104a -6.7667 122a 0.8650 21.1
104a -6.7667 123a 0.9565 11.03

87 singlet∆E (eV): 6.92Osc. strength : 2.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6404 109a -0.6364 1.68
99a -7.6404 111a -0.2084 1.18
99a -7.6404 112a -0.1427 1.09
100a -7.3468 112a -0.1427 4.33
100a -7.3468 113a 0.0588 4.3
100a -7.3468 114a 0.1003 2.33
100a -7.3468 119a 0.7307 3.65
100a -7.3468 121a 0.7647 2.43
103a -7.0824 116a 0.4488 24.12
103a -7.0824 117a 0.5254 1.59

88 singlet∆E (eV): 6.94Osc. strength : 9.54E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4119 107a -1.7172 6.69
96a -9.3724 107a -1.7172 69.23
96a -9.3724 108a -1.6206 17.42

89 singlet∆E (eV): 6.95Osc. strength : 1.14E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6404 109a -0.6364 7.8
99a -7.6404 110a -0.4301 4.09
99a -7.6404 111a -0.2084 4.16
99a -7.6404 112a -0.1427 19.49
99a -7.6404 114a 0.1003 3.84
103a -7.0824 116a 0.4488 1.24
103a -7.0824 117a 0.5254 1.13
103a -7.0824 118a 0.6271 1.56
104a -6.7667 111a -0.2084 1.74
104a -6.7667 118a 0.6271 2.12

90 singlet∆E (eV): 6.96Osc. strength : 3.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.3724 107a -1.7172 2.34
99a -7.6404 110a -0.4301 1.34
99a -7.6404 112a -0.1427 4.16
99a -7.6404 113a 0.0588 4.1
99a -7.6404 114a 0.1003 10.67
100a -7.3468 113a 0.0588 1.65
100a -7.3468 114a 0.1003 2.58
101a -7.2229 116a 0.4488 1.59
102a -7.1766 113a 0.0588 11.25
102a -7.1766 115a 0.3306 21.98

91 singlet∆E (eV): 6.97Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6404 110a -0.4301 1.81
99a -7.6404 113a 0.0588 3.98
99a -7.6404 114a 0.1003 11.94
100a -7.3468 114a 0.1003 2.07
100a -7.3468 118a 0.6271 1.05
101a -7.2229 116a 0.4488 1.86
102a -7.1766 113a 0.0588 11.19
102a -7.1766 115a 0.3306 34.35
102a -7.1766 116a 0.4488 1.05
102a -7.1766 118a 0.6271 1.41

92 singlet∆E (eV): 6.99Osc. strength : 1.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6404 113a 0.0588 3.04
99a -7.6404 114a 0.1003 1.4
100a -7.3468 114a 0.1003 2.75
101a -7.2229 112a -0.1427 4.36
101a -7.2229 113a 0.0588 2.41
101a -7.2229 114a 0.1003 9.43
101a -7.2229 116a 0.4488 36.38
101a -7.2229 117a 0.5254 7.46
101a -7.2229 118a 0.6271 3.33
101a -7.2229 119a 0.7307 1.81

93 singlet∆E (eV): 7.01Osc. strength : 4.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2176 105a -2.3775 1.03
98a -8.6066 109a -0.6364 1.02
99a -7.6404 109a -0.6364 1.86
99a -7.6404 111a -0.2084 1.93
99a -7.6404 112a -0.1427 5.85
99a -7.6404 113a 0.0588 9.51
99a -7.6404 114a 0.1003 1.88
100a -7.3468 116a 0.4488 4.32
101a -7.2229 116a 0.4488 2.32
103a -7.0824 115a 0.3306 1.3

94 singlet∆E (eV): 7.02Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4119 108a -1.6206 1.02
99a -7.6404 113a 0.0588 2.17
100a -7.3468 116a 0.4488 2.24
101a -7.2229 116a 0.4488 1.07
102a -7.1766 112a -0.1427 3.25
102a -7.1766 115a 0.3306 11.24
102a -7.1766 116a 0.4488 27.45
102a -7.1766 118a 0.6271 25.51
102a -7.1766 119a 0.7307 1.47
102a -7.1766 121a 0.7647 1.22

95 singlet∆E (eV): 7.03Osc. strength : 2.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4119 108a -1.6206 3.35
99a -7.6404 109a -0.6364 1.22
99a -7.6404 111a -0.2084 1.58
99a -7.6404 113a 0.0588 1.32
100a -7.3468 113a 0.0588 4.03
100a -7.3468 114a 0.1003 4.87
100a -7.3468 116a 0.4488 13.64
100a -7.3468 117a 0.5254 1.14
100a -7.3468 118a 0.6271 3.02
100a -7.3468 119a 0.7307 2.05

96 singlet∆E (eV): 7.04Osc. strength : 3.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2176 105a -2.3775 50.08
94a -9.5501 108a -1.6206 1.4
95a -9.4119 107a -1.7172 1.14
95a -9.4119 108a -1.6206 37.4

97 singlet∆E (eV): 7.05Osc. strength : 2.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2176 105a -2.3775 34.01
94a -9.5501 108a -1.6206 1.04
95a -9.4119 107a -1.7172 3.15
95a -9.4119 108a -1.6206 34.82
96a -9.3724 108a -1.6206 1.11
99a -7.6404 113a 0.0588 3.51
99a -7.6404 114a 0.1003 4.27
104a -6.7667 121a 0.7647 1.5

98 singlet∆E (eV): 7.06Osc. strength : 2.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2176 105a -2.3775 4.44
95a -9.4119 108a -1.6206 4.44
99a -7.6404 114a 0.1003 2.72
100a -7.3468 114a 0.1003 1.6
104a -6.7667 117a 0.5254 2.49
104a -6.7667 118a 0.6271 1.06
104a -6.7667 119a 0.7307 13.47
104a -6.7667 120a 0.7561 11.18
104a -6.7667 121a 0.7647 23.18
104a -6.7667 123a 0.9565 15.89

99 singlet∆E (eV): 7.07Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6404 112a -0.1427 2.23
99a -7.6404 113a 0.0588 3.81
99a -7.6404 114a 0.1003 12.66
99a -7.6404 115a 0.3306 1.06
100a -7.3468 114a 0.1003 7.68
100a -7.3468 115a 0.3306 1.49
103a -7.0824 116a 0.4488 14.42
103a -7.0824 117a 0.5254 23.21
103a -7.0824 118a 0.6271 3.65
103a -7.0824 121a 0.7647 1.53

100 singlet∆E (eV): 7.07Osc. strength : 5.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2176 105a -2.3775 1.83
94a -9.5501 108a -1.6206 2.25
95a -9.4119 108a -1.6206 1.79
98a -8.6066 109a -0.6364 3.37
99a -7.6404 109a -0.6364 2.02
99a -7.6404 111a -0.2084 2.56
99a -7.6404 113a 0.0588 37.05
99a -7.6404 114a 0.1003 13.62
99a -7.6404 116a 0.4488 1.07
101a -7.2229 113a 0.0588 1.15

101 singlet∆E (eV): 7.10Osc. strength : 7.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6404 113a 0.0588 4.15
99a -7.6404 114a 0.1003 1.23
101a -7.2229 112a -0.1427 1.01
101a -7.2229 113a 0.0588 9.38
101a -7.2229 114a 0.1003 1
101a -7.2229 115a 0.3306 64.83
101a -7.2229 116a 0.4488 1.16
101a -7.2229 118a 0.6271 4.5

102 singlet∆E (eV): 7.10Osc. strength : 2.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -6.7667 117a 0.5254 1.03
104a -6.7667 118a 0.6271 5.84
104a -6.7667 119a 0.7307 28.68
104a -6.7667 120a 0.7561 4.75
104a -6.7667 121a 0.7647 2.51
104a -6.7667 122a 0.8650 46.55
104a -6.7667 124a 1.0215 1.57
104a -6.7667 126a 1.2815 1.65

103 singlet∆E (eV): 7.12Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.3468 115a 0.3306 2.97
102a -7.1766 114a 0.1003 10.64
102a -7.1766 116a 0.4488 8.58
102a -7.1766 117a 0.5254 33.9
102a -7.1766 118a 0.6271 3.37
102a -7.1766 120a 0.7561 2.68
102a -7.1766 121a 0.7647 1.66
102a -7.1766 122a 0.8650 4.15
102a -7.1766 123a 0.9565 5.03
102a -7.1766 124a 1.0215 2.18

104 singlet∆E (eV): 7.12Osc. strength : 4.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.3468 115a 0.3306 14.38
100a -7.3468 116a 0.4488 1.19
100a -7.3468 118a 0.6271 1.33
102a -7.1766 117a 0.5254 2.56
103a -7.0824 116a 0.4488 1.34
104a -6.7667 118a 0.6271 1.07
104a -6.7667 119a 0.7307 1.88
104a -6.7667 121a 0.7647 10.45
104a -6.7667 122a 0.8650 1.91
104a -6.7667 123a 0.9565 14.29

105 singlet∆E (eV): 7.13Osc. strength : 5.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6404 114a 0.1003 3.46
100a -7.3468 113a 0.0588 4.34
100a -7.3468 114a 0.1003 2.58
100a -7.3468 115a 0.3306 28.9
100a -7.3468 116a 0.4488 3.83
100a -7.3468 118a 0.6271 2.14
100a -7.3468 123a 0.9565 1.04
102a -7.1766 114a 0.1003 1.76
102a -7.1766 116a 0.4488 2.89
102a -7.1766 117a 0.5254 5.65

106 singlet∆E (eV): 7.15Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.5937 108a -1.6206 10.71
93a -9.5937 109a -0.6364 5.2
94a -9.5501 107a -1.7172 2.86
94a -9.5501 108a -1.6206 8.94
94a -9.5501 109a -0.6364 2.2
95a -9.4119 108a -1.6206 1.6
97a -8.7305 109a -0.6364 19.41
98a -8.6066 109a -0.6364 30.11
99a -7.6404 111a -0.2084 1.16
99a -7.6404 115a 0.3306 1.04

107 singlet∆E (eV): 7.17Osc. strength : 3.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5501 107a -1.7172 2.55
94a -9.5501 108a -1.6206 2.29
97a -8.7305 109a -0.6364 1.26
98a -8.6066 109a -0.6364 1.1
99a -7.6404 115a 0.3306 3.53
100a -7.3468 115a 0.3306 16.29
100a -7.3468 116a 0.4488 6.13
100a -7.3468 122a 0.8650 1.26
102a -7.1766 116a 0.4488 2.03
103a -7.0824 115a 0.3306 1.87

108 singlet∆E (eV): 7.18Osc. strength : 2.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5501 107a -1.7172 1.38
94a -9.5501 108a -1.6206 1.71
100a -7.3468 114a 0.1003 1.56
100a -7.3468 115a 0.3306 2.33
100a -7.3468 116a 0.4488 3.35
100a -7.3468 117a 0.5254 12.8
100a -7.3468 118a 0.6271 1.02
100a -7.3468 122a 0.8650 2.06
100a -7.3468 125a 1.0584 2.29
103a -7.0824 116a 0.4488 1.64

109 singlet∆E (eV): 7.19Osc. strength : 5.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.5937 107a -1.7172 1.44
100a -7.3468 115a 0.3306 1.72
100a -7.3468 116a 0.4488 1.87
101a -7.2229 117a 0.5254 1.71
101a -7.2229 118a 0.6271 1.9
101a -7.2229 122a 0.8650 1.28
103a -7.0824 118a 0.6271 2.73
103a -7.0824 122a 0.8650 1.43
104a -6.7667 119a 0.7307 8.27
104a -6.7667 124a 1.0215 36.91

110 singlet∆E (eV): 7.20Osc. strength : 3.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.5937 107a -1.7172 3.91
94a -9.5501 107a -1.7172 14.54
94a -9.5501 108a -1.6206 4.09
98a -8.6066 109a -0.6364 1.64
100a -7.3468 114a 0.1003 1.02
100a -7.3468 117a 0.5254 1.34
100a -7.3468 118a 0.6271 1.9
101a -7.2229 114a 0.1003 4.27
101a -7.2229 116a 0.4488 7.35
101a -7.2229 117a 0.5254 12.43

111 singlet∆E (eV): 7.20Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.5937 107a -1.7172 48.54
93a -9.5937 108a -1.6206 11.4
94a -9.5501 107a -1.7172 11.46
94a -9.5501 108a -1.6206 2.91
95a -9.4119 107a -1.7172 8.66
99a -7.6404 115a 0.3306 2.41
103a -7.0824 120a 0.7561 1.04
103a -7.0824 122a 0.8650 1.21
104a -6.7667 124a 1.0215 1.05
104a -6.7667 125a 1.0584 1.41

112 singlet∆E (eV): 7.20Osc. strength : 2.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.5937 107a -1.7172 5.27
93a -9.5937 108a -1.6206 1.9
94a -9.5501 107a -1.7172 34.5
94a -9.5501 108a -1.6206 7.37
97a -8.7305 109a -0.6364 4.81
98a -8.6066 109a -0.6364 4.5
99a -7.6404 111a -0.2084 1.45
100a -7.3468 116a 0.4488 4.09
101a -7.2229 114a 0.1003 1.67
101a -7.2229 116a 0.4488 2.26

113 singlet∆E (eV): 7.22Osc. strength : 9.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.5937 107a -1.7172 9.05
95a -9.4119 107a -1.7172 1.12
99a -7.6404 114a 0.1003 2.45
99a -7.6404 115a 0.3306 15.63
100a -7.3468 115a 0.3306 2.02
100a -7.3468 116a 0.4488 14.13
100a -7.3468 120a 0.7561 2.22
101a -7.2229 117a 0.5254 1.42
101a -7.2229 118a 0.6271 4.74
102a -7.1766 116a 0.4488 2.57

114 singlet∆E (eV): 7.25Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.6066 110a -0.4301 3.32
99a -7.6404 113a 0.0588 1.22
99a -7.6404 115a 0.3306 32.56
99a -7.6404 117a 0.5254 1.76
99a -7.6404 120a 0.7561 1.79
100a -7.3468 118a 0.6271 4.16
101a -7.2229 117a 0.5254 2.62
102a -7.1766 116a 0.4488 7.54
102a -7.1766 117a 0.5254 2.8
102a -7.1766 118a 0.6271 3.77

115 singlet∆E (eV): 7.26Osc. strength : 2.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.5937 107a -1.7172 3.32
93a -9.5937 108a -1.6206 11.57
94a -9.5501 108a -1.6206 1.06
97a -8.7305 109a -0.6364 9.35
98a -8.6066 109a -0.6364 18.15
98a -8.6066 110a -0.4301 2.3
100a -7.3468 116a 0.4488 1.68
100a -7.3468 118a 0.6271 2
101a -7.2229 118a 0.6271 2.22
102a -7.1766 116a 0.4488 7.04

116 singlet∆E (eV): 7.27Osc. strength : 2.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.5937 107a -1.7172 1.63
93a -9.5937 108a -1.6206 11.52
97a -8.7305 109a -0.6364 7.87
98a -8.6066 109a -0.6364 19.2
99a -7.6404 115a 0.3306 8.13
100a -7.3468 116a 0.4488 1.4
100a -7.3468 118a 0.6271 2.65
101a -7.2229 118a 0.6271 1.58
102a -7.1766 116a 0.4488 7.34
102a -7.1766 117a 0.5254 7

117 singlet∆E (eV): 7.27Osc. strength : 6.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.2229 113a 0.0588 1.68
101a -7.2229 114a 0.1003 2.98
101a -7.2229 115a 0.3306 8.36
101a -7.2229 116a 0.4488 1.65
101a -7.2229 117a 0.5254 14.95
101a -7.2229 118a 0.6271 32.29
101a -7.2229 119a 0.7307 4.6
101a -7.2229 121a 0.7647 2.74
101a -7.2229 122a 0.8650 4.06
101a -7.2229 123a 0.9565 2.73

118 singlet∆E (eV): 7.29Osc. strength : 5.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.5937 107a -1.7172 6.97
93a -9.5937 108a -1.6206 16.99
94a -9.5501 107a -1.7172 18.56
94a -9.5501 108a -1.6206 30.25
97a -8.7305 109a -0.6364 20.26

119 singlet∆E (eV): 7.29Osc. strength : 2.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5020 105a -2.3775 1.61
93a -9.5937 107a -1.7172 1.93
93a -9.5937 108a -1.6206 21.67
94a -9.5501 107a -1.7172 6.91
94a -9.5501 108a -1.6206 27.73
95a -9.4119 107a -1.7172 2.21
95a -9.4119 108a -1.6206 3.08
97a -8.7305 109a -0.6364 17.83
98a -8.6066 109a -0.6364 6.2
99a -7.6404 111a -0.2084 1.29

120 singlet∆E (eV): 7.30Osc. strength : 1.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.3468 117a 0.5254 1.07
100a -7.3468 118a 0.6271 1.34
101a -7.2229 117a 0.5254 1.58
101a -7.2229 118a 0.6271 1.67
102a -7.1766 114a 0.1003 2.03
102a -7.1766 115a 0.3306 3.12
102a -7.1766 116a 0.4488 7.17
102a -7.1766 117a 0.5254 6
102a -7.1766 118a 0.6271 8.14
102a -7.1766 120a 0.7561 21.11

121 singlet∆E (eV): 7.32Osc. strength : 2.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5020 105a -2.3775 2.29
99a -7.6404 116a 0.4488 1.53
100a -7.3468 115a 0.3306 1.33
100a -7.3468 116a 0.4488 1.25
100a -7.3468 117a 0.5254 28.25
100a -7.3468 118a 0.6271 5.47
100a -7.3468 119a 0.7307 1.54
102a -7.1766 120a 0.7561 3.22
102a -7.1766 121a 0.7647 2.49
103a -7.0824 116a 0.4488 1.85

122 singlet∆E (eV): 7.34Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5020 105a -2.3775 7.2
92a -10.2176 106a -2.0328 1.37
98a -8.6066 110a -0.4301 3.76
99a -7.6404 116a 0.4488 1.56
100a -7.3468 118a 0.6271 1.29
101a -7.2229 122a 0.8650 2.44
103a -7.0824 125a 1.0584 1.03
104a -6.7667 122a 0.8650 2.14
104a -6.7667 124a 1.0215 1.63
104a -6.7667 126a 1.2815 52.4

123 singlet∆E (eV): 7.35Osc. strength : 4.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6338 105a -2.3775 1.37
91a -10.5020 105a -2.3775 6.4
92a -10.2176 106a -2.0328 3.51
97a -8.7305 109a -0.6364 1.5
98a -8.6066 110a -0.4301 61.35
98a -8.6066 112a -0.1427 2
98a -8.6066 113a 0.0588 1.51
99a -7.6404 115a 0.3306 1.21
99a -7.6404 116a 0.4488 1.33
100a -7.3468 118a 0.6271 3.44

124 singlet∆E (eV): 7.35Osc. strength : 4.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6338 105a -2.3775 1.79
91a -10.5020 105a -2.3775 13.3
92a -10.2176 106a -2.0328 8.77
99a -7.6404 115a 0.3306 1.12
100a -7.3468 118a 0.6271 2.29
101a -7.2229 116a 0.4488 5.24
101a -7.2229 117a 0.5254 12.74
101a -7.2229 120a 0.7561 3.48
101a -7.2229 121a 0.7647 8.35
101a -7.2229 122a 0.8650 25.22

125 singlet∆E (eV): 7.36Osc. strength : 2.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6338 105a -2.3775 2.35
91a -10.5020 105a -2.3775 14.72
92a -10.2176 106a -2.0328 27.25
98a -8.6066 110a -0.4301 4.91
99a -7.6404 115a 0.3306 1.06
100a -7.3468 117a 0.5254 1.44
101a -7.2229 116a 0.4488 1.43
101a -7.2229 117a 0.5254 3.41
101a -7.2229 121a 0.7647 2.54
101a -7.2229 122a 0.8650 8.07

126 singlet∆E (eV): 7.37Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.6066 110a -0.4301 5.15
99a -7.6404 113a 0.0588 1.67
99a -7.6404 115a 0.3306 4.68
99a -7.6404 116a 0.4488 2.25
100a -7.3468 116a 0.4488 2.06
100a -7.3468 117a 0.5254 5.11
100a -7.3468 118a 0.6271 16.77
100a -7.3468 121a 0.7647 1.99
100a -7.3468 122a 0.8650 2.74
101a -7.2229 122a 0.8650 1.73

127 singlet∆E (eV): 7.39Osc. strength : 3.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6338 105a -2.3775 1.12
90a -10.6215 105a -2.3775 1.66
91a -10.5020 105a -2.3775 31.52
92a -10.2176 106a -2.0328 48.3
100a -7.3468 122a 0.8650 1.52
103a -7.0824 123a 0.9565 1.47
104a -6.7667 126a 1.2815 1.46

128 singlet∆E (eV): 7.39Osc. strength : 1.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5020 105a -2.3775 1.26
92a -10.2176 106a -2.0328 3.16
97a -8.7305 110a -0.4301 2.26
99a -7.6404 115a 0.3306 2.12
99a -7.6404 116a 0.4488 1.41
99a -7.6404 117a 0.5254 1.82
100a -7.3468 114a 0.1003 1.6
100a -7.3468 115a 0.3306 1.33
100a -7.3468 118a 0.6271 17.27
100a -7.3468 119a 0.7307 2.93

129 singlet∆E (eV): 7.42Osc. strength : 2.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.1766 115a 0.3306 1.72
102a -7.1766 117a 0.5254 8.92
102a -7.1766 118a 0.6271 4.76
102a -7.1766 119a 0.7307 10.09
102a -7.1766 120a 0.7561 5.61
102a -7.1766 122a 0.8650 42.45
102a -7.1766 123a 0.9565 2.39
102a -7.1766 125a 1.0584 9.13
102a -7.1766 127a 1.3382 3.36
102a -7.1766 129a 1.5437 1.61

130 singlet∆E (eV): 7.43Osc. strength : 2.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6404 112a -0.1427 1.16
99a -7.6404 113a 0.0588 1.84
99a -7.6404 116a 0.4488 39.83
99a -7.6404 117a 0.5254 1.89
99a -7.6404 121a 0.7647 1.03
100a -7.3468 116a 0.4488 1.37
100a -7.3468 117a 0.5254 6.61
100a -7.3468 118a 0.6271 3.59
100a -7.3468 119a 0.7307 2.3
100a -7.3468 120a 0.7561 1.33

131 singlet∆E (eV): 7.45Osc. strength : 8.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7305 110a -0.4301 73.84
97a -8.7305 111a -0.2084 1.02
97a -8.7305 112a -0.1427 3.95
97a -8.7305 113a 0.0588 1.01
98a -8.6066 112a -0.1427 1.82
100a -7.3468 115a 0.3306 1.17
103a -7.0824 123a 0.9565 2.86

132 singlet∆E (eV): 7.47Osc. strength : 6.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6215 105a -2.3775 3.33
104a -6.7667 126a 1.2815 11.53
104a -6.7667 127a 1.3382 34.07
104a -6.7667 128a 1.4972 17.83
104a -6.7667 130a 1.5512 20.41
104a -6.7667 131a 1.6896 3.66

133 singlet∆E (eV): 7.48Osc. strength : 3.41E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6338 105a -2.3775 1.96
90a -10.6215 105a -2.3775 8.05
97a -8.7305 110a -0.4301 1.86
99a -7.6404 115a 0.3306 1.43
99a -7.6404 116a 0.4488 24.78
99a -7.6404 117a 0.5254 1.46
99a -7.6404 118a 0.6271 2.56
100a -7.3468 116a 0.4488 4.1
100a -7.3468 117a 0.5254 8.03
100a -7.3468 119a 0.7307 3.51

134 singlet∆E (eV): 7.49Osc. strength : 5.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6338 105a -2.3775 4.48
90a -10.6215 105a -2.3775 62.69
91a -10.5020 106a -2.0328 5.23
99a -7.6404 116a 0.4488 2.81
100a -7.3468 117a 0.5254 1.01
100a -7.3468 119a 0.7307 2.36
103a -7.0824 119a 0.7307 4.95
103a -7.0824 123a 0.9565 1.58
104a -6.7667 127a 1.3382 2.17

135 singlet∆E (eV): 7.51Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6215 105a -2.3775 4.69
99a -7.6404 117a 0.5254 2.44
99a -7.6404 118a 0.6271 1.52
100a -7.3468 116a 0.4488 2.56
100a -7.3468 117a 0.5254 1.19
100a -7.3468 119a 0.7307 12.77
100a -7.3468 120a 0.7561 2.07
100a -7.3468 121a 0.7647 4.6
100a -7.3468 122a 0.8650 8.91
102a -7.1766 117a 0.5254 1.28

136 singlet∆E (eV): 7.52Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6338 105a -2.3775 17.32
89a -10.6338 106a -2.0328 1.03
90a -10.6215 105a -2.3775 2.41
91a -10.5020 105a -2.3775 2.07
99a -7.6404 115a 0.3306 1.48
99a -7.6404 117a 0.5254 16.3
99a -7.6404 120a 0.7561 1.14
100a -7.3468 116a 0.4488 1.39
100a -7.3468 119a 0.7307 1.14
101a -7.2229 120a 0.7561 5.72

137 singlet∆E (eV): 7.53Osc. strength : 2.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6338 105a -2.3775 24.98
89a -10.6338 106a -2.0328 1.01
90a -10.6215 105a -2.3775 1.67
91a -10.5020 105a -2.3775 2.21
99a -7.6404 115a 0.3306 1.3
99a -7.6404 117a 0.5254 3.88
100a -7.3468 118a 0.6271 1.71
100a -7.3468 120a 0.7561 3.33
101a -7.2229 116a 0.4488 1.44
101a -7.2229 117a 0.5254 3.49

138 singlet∆E (eV): 7.53Osc. strength : 6.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.3468 119a 0.7307 1.43
100a -7.3468 122a 0.8650 1.04
102a -7.1766 116a 0.4488 1.85
102a -7.1766 117a 0.5254 8.11
102a -7.1766 118a 0.6271 3.32
102a -7.1766 119a 0.7307 25.01
102a -7.1766 120a 0.7561 2.55
102a -7.1766 123a 0.9565 25.95
102a -7.1766 124a 1.0215 3.49
102a -7.1766 125a 1.0584 1.16

139 singlet∆E (eV): 7.53Osc. strength : 2.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6338 105a -2.3775 13.56
99a -7.6404 115a 0.3306 1.31
99a -7.6404 117a 0.5254 16.48
99a -7.6404 118a 0.6271 3.33
100a -7.3468 116a 0.4488 1.59
100a -7.3468 120a 0.7561 3.13
100a -7.3468 122a 0.8650 1.53
100a -7.3468 123a 0.9565 1.86
101a -7.2229 117a 0.5254 1.93
101a -7.2229 118a 0.6271 2.32

140 singlet∆E (eV): 7.54Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6338 105a -2.3775 3.39
90a -10.6215 105a -2.3775 1.31
98a -8.6066 111a -0.2084 1.12
99a -7.6404 117a 0.5254 2.16
101a -7.2229 120a 0.7561 1.37
102a -7.1766 119a 0.7307 5.51
102a -7.1766 123a 0.9565 1.56
103a -7.0824 124a 1.0215 2.29
103a -7.0824 125a 1.0584 1.6
104a -6.7667 127a 1.3382 14.92

141 singlet∆E (eV): 7.56Osc. strength : 6.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6338 105a -2.3775 5.65
100a -7.3468 117a 0.5254 2.47
100a -7.3468 119a 0.7307 2.74
100a -7.3468 120a 0.7561 23.81
100a -7.3468 121a 0.7647 1.85
100a -7.3468 122a 0.8650 1.2
100a -7.3468 123a 0.9565 1.41
102a -7.1766 119a 0.7307 18.73
102a -7.1766 121a 0.7647 1.11
102a -7.1766 122a 0.8650 3.7

142 singlet∆E (eV): 7.56Osc. strength : 2.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.5937 111a -0.2084 11.5
94a -9.5501 111a -0.2084 3.11
95a -9.4119 111a -0.2084 2.49
97a -8.7305 111a -0.2084 28.69
97a -8.7305 112a -0.1427 1.37
98a -8.6066 111a -0.2084 36.58
104a -6.7667 127a 1.3382 1.84
104a -6.7667 128a 1.4972 2.37

143 singlet∆E (eV): 7.57Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6338 105a -2.3775 2.42
100a -7.3468 120a 0.7561 14.66
100a -7.3468 121a 0.7647 1.75
102a -7.1766 118a 0.6271 1.75
102a -7.1766 119a 0.7307 24.86
102a -7.1766 121a 0.7647 1.92
102a -7.1766 122a 0.8650 7.54
102a -7.1766 123a 0.9565 18.25
102a -7.1766 127a 1.3382 2.77
102a -7.1766 128a 1.4972 1.01

144 singlet∆E (eV): 7.57Osc. strength : 2.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6404 115a 0.3306 1.44
99a -7.6404 117a 0.5254 27.39
99a -7.6404 118a 0.6271 1.31
99a -7.6404 120a 0.7561 1.41
100a -7.3468 117a 0.5254 2.76
100a -7.3468 118a 0.6271 4.22
100a -7.3468 122a 0.8650 5.09
100a -7.3468 123a 0.9565 2.77
101a -7.2229 120a 0.7561 1.92
103a -7.0824 122a 0.8650 1.36

145 singlet∆E (eV): 7.59Osc. strength : 9.48E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -6.7667 126a 1.2815 2.3
104a -6.7667 127a 1.3382 1.79
104a -6.7667 128a 1.4972 11.56
104a -6.7667 129a 1.5437 48.59
104a -6.7667 130a 1.5512 25.87

146 singlet∆E (eV): 7.60Osc. strength : 1.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6404 116a 0.4488 3.04
99a -7.6404 118a 0.6271 10.98
99a -7.6404 120a 0.7561 1.34
99a -7.6404 121a 0.7647 1.1
100a -7.3468 117a 0.5254 2.02
100a -7.3468 118a 0.6271 1.38
100a -7.3468 119a 0.7307 8.48
100a -7.3468 120a 0.7561 11.99
100a -7.3468 121a 0.7647 2.08
101a -7.2229 121a 0.7647 4.34

147 singlet∆E (eV): 7.62Osc. strength : 1.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6404 118a 0.6271 2.98
101a -7.2229 116a 0.4488 1.57
101a -7.2229 117a 0.5254 1.36
101a -7.2229 118a 0.6271 4
101a -7.2229 119a 0.7307 4.02
101a -7.2229 120a 0.7561 10.82
101a -7.2229 121a 0.7647 48.86
101a -7.2229 122a 0.8650 4.05
101a -7.2229 123a 0.9565 5.61
101a -7.2229 125a 1.0584 1.31

148 singlet∆E (eV): 7.63Osc. strength : 4.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5020 106a -2.0328 1.11
93a -9.5937 109a -0.6364 8.43
94a -9.5501 109a -0.6364 5.54
95a -9.4119 109a -0.6364 1.51
97a -8.7305 109a -0.6364 1.72
98a -8.6066 112a -0.1427 1.36
99a -7.6404 116a 0.4488 2
99a -7.6404 118a 0.6271 22.98
99a -7.6404 120a 0.7561 6.18
100a -7.3468 118a 0.6271 2.25

149 singlet∆E (eV): 7.64Osc. strength : 2.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5020 106a -2.0328 2.17
93a -9.5937 109a -0.6364 1.98
98a -8.6066 111a -0.2084 1.02
98a -8.6066 112a -0.1427 1.21
99a -7.6404 118a 0.6271 3.64
99a -7.6404 120a 0.7561 4.1
100a -7.3468 118a 0.6271 1.1
100a -7.3468 119a 0.7307 1.45
100a -7.3468 121a 0.7647 12.79
100a -7.3468 122a 0.8650 3.36

150 singlet∆E (eV): 7.64Osc. strength : 2.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5020 106a -2.0328 1.91
93a -9.5937 109a -0.6364 3.52
94a -9.5501 109a -0.6364 1.17
99a -7.6404 118a 0.6271 4.58
101a -7.2229 120a 0.7561 2.47
101a -7.2229 123a 0.9565 6.64
104a -6.7667 127a 1.3382 14.04
104a -6.7667 129a 1.5437 16.01
104a -6.7667 130a 1.5512 23.76
104a -6.7667 131a 1.6896 2.94

151 singlet∆E (eV): 7.64Osc. strength : 7.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5020 106a -2.0328 4.48
92a -10.2176 109a -0.6364 1.78
93a -9.5937 108a -1.6206 1.01
93a -9.5937 109a -0.6364 23.52
94a -9.5501 109a -0.6364 3.96
95a -9.4119 109a -0.6364 6.7
97a -8.7305 109a -0.6364 3.23
97a -8.7305 110a -0.4301 1.03
98a -8.6066 111a -0.2084 4.27
99a -7.6404 118a 0.6271 3.19

152 singlet∆E (eV): 7.65Osc. strength : 8.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.5937 109a -0.6364 2.96
94a -9.5501 109a -0.6364 1.19
100a -7.3468 121a 0.7647 13
100a -7.3468 122a 0.8650 4.47
101a -7.2229 116a 0.4488 1.73
101a -7.2229 118a 0.6271 1.29
101a -7.2229 120a 0.7561 6.87
101a -7.2229 121a 0.7647 4.03
101a -7.2229 123a 0.9565 26.38
101a -7.2229 125a 1.0584 1.08

153 singlet∆E (eV): 7.66Osc. strength : 1.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6338 107a -1.7172 1.15
99a -7.6404 118a 0.6271 1.85
99a -7.6404 120a 0.7561 4.6
99a -7.6404 121a 0.7647 1.41
100a -7.3468 116a 0.4488 1.14
100a -7.3468 117a 0.5254 1.12
100a -7.3468 119a 0.7307 3.5
100a -7.3468 120a 0.7561 2.74
100a -7.3468 121a 0.7647 6.22
100a -7.3468 122a 0.8650 2.17

154 singlet∆E (eV): 7.67Osc. strength : 5.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6215 105a -2.3775 5.28
90a -10.6215 106a -2.0328 3.75
91a -10.5020 106a -2.0328 60.66
93a -9.5937 109a -0.6364 2.61
98a -8.6066 112a -0.1427 1.27
99a -7.6404 118a 0.6271 3.7

155 singlet∆E (eV): 7.69Osc. strength : 2.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6404 118a 0.6271 1.24
100a -7.3468 123a 0.9565 1.18
101a -7.2229 116a 0.4488 2.89
101a -7.2229 117a 0.5254 2.11
101a -7.2229 118a 0.6271 2.79
101a -7.2229 119a 0.7307 1.49
101a -7.2229 124a 1.0215 47.67
101a -7.2229 127a 1.3382 4.27
101a -7.2229 129a 1.5437 5.81
101a -7.2229 131a 1.6896 2.84

156 singlet∆E (eV): 7.70Osc. strength : 1.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6338 106a -2.0328 1.62
92a -10.2176 107a -1.7172 1.36
97a -8.7305 111a -0.2084 7
98a -8.6066 111a -0.2084 10.33
99a -7.6404 117a 0.5254 1.48
99a -7.6404 118a 0.6271 3.53
99a -7.6404 120a 0.7561 12.89
99a -7.6404 121a 0.7647 4.29
99a -7.6404 122a 0.8650 1.39
101a -7.2229 124a 1.0215 2.71

157 singlet∆E (eV): 7.71Osc. strength : 3.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6338 106a -2.0328 2.66
93a -9.5937 109a -0.6364 1.26
93a -9.5937 111a -0.2084 1.12
95a -9.4119 109a -0.6364 1.03
97a -8.7305 111a -0.2084 18.52
97a -8.7305 112a -0.1427 2.99
98a -8.6066 111a -0.2084 20.7
98a -8.6066 112a -0.1427 10.12
98a -8.6066 114a 0.1003 1.18
99a -7.6404 118a 0.6271 1.37

158 singlet∆E (eV): 7.72Osc. strength : 4.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.6066 112a -0.1427 1.96
99a -7.6404 117a 0.5254 1.55
99a -7.6404 118a 0.6271 2.84
99a -7.6404 120a 0.7561 18.32
99a -7.6404 121a 0.7647 4.96
99a -7.6404 122a 0.8650 1.12
101a -7.2229 125a 1.0584 2.65
102a -7.1766 123a 0.9565 1.76
102a -7.1766 125a 1.0584 1.87
103a -7.0824 126a 1.2815 2.51

159 singlet∆E (eV): 7.72Osc. strength : 5.80E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.2229 124a 1.0215 6.19
102a -7.1766 117a 0.5254 1.47
102a -7.1766 119a 0.7307 3.13
102a -7.1766 121a 0.7647 2.27
102a -7.1766 123a 0.9565 4.91
102a -7.1766 124a 1.0215 68.45
102a -7.1766 126a 1.2815 3.64
102a -7.1766 130a 1.5512 2.22

160 singlet∆E (eV): 7.72Osc. strength : 6.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6215 106a -2.0328 1.65
91a -10.5020 106a -2.0328 1.26
102a -7.1766 118a 0.6271 2.65
102a -7.1766 121a 0.7647 2.25
102a -7.1766 122a 0.8650 6.71
102a -7.1766 123a 0.9565 6.99
102a -7.1766 125a 1.0584 55.1
102a -7.1766 127a 1.3382 3.15
102a -7.1766 128a 1.4972 2.63
103a -7.0824 127a 1.3382 2.38

161 singlet∆E (eV): 7.73Osc. strength : 8.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6338 106a -2.0328 2.01
90a -10.6215 106a -2.0328 2.58
92a -10.2176 107a -1.7172 2.23
97a -8.7305 111a -0.2084 4.16
98a -8.6066 110a -0.4301 1.14
98a -8.6066 111a -0.2084 3.9
98a -8.6066 112a -0.1427 36.42
98a -8.6066 114a 0.1003 1.67
99a -7.6404 118a 0.6271 4.96
99a -7.6404 120a 0.7561 2.42

162 singlet∆E (eV): 7.74Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6338 106a -2.0328 1.16
91a -10.5020 108a -1.6206 1.22
97a -8.7305 111a -0.2084 1.08
98a -8.6066 112a -0.1427 13.14
99a -7.6404 119a 0.7307 1.19
99a -7.6404 120a 0.7561 1.86
99a -7.6404 121a 0.7647 1.83
99a -7.6404 123a 0.9565 2.13
100a -7.3468 121a 0.7647 1.69
100a -7.3468 122a 0.8650 2.96

163 singlet∆E (eV): 7.75Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.6066 112a -0.1427 4.64
100a -7.3468 124a 1.0215 6.6
101a -7.2229 119a 0.7307 1.45
101a -7.2229 120a 0.7561 3.47
101a -7.2229 121a 0.7647 1.7
101a -7.2229 122a 0.8650 1.44
101a -7.2229 125a 1.0584 24.35
101a -7.2229 126a 1.2815 4.52
101a -7.2229 129a 1.5437 7.59
101a -7.2229 130a 1.5512 1.71

164 singlet∆E (eV): 7.76Osc. strength : 5.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6338 106a -2.0328 19.55
89a -10.6338 107a -1.7172 2.79
90a -10.6215 106a -2.0328 3.7
91a -10.5020 107a -1.7172 2.85
92a -10.2176 107a -1.7172 8.74
97a -8.7305 111a -0.2084 7.34
98a -8.6066 111a -0.2084 7.26
98a -8.6066 112a -0.1427 2.64
100a -7.3468 123a 0.9565 7.39
100a -7.3468 124a 1.0215 7.73

165 singlet∆E (eV): 7.77Osc. strength : 2.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.9862 105a -2.3775 1.93
89a -10.6338 106a -2.0328 24.05
90a -10.6215 106a -2.0328 4.1
99a -7.6404 120a 0.7561 2.96
100a -7.3468 123a 0.9565 2.59
100a -7.3468 124a 1.0215 7.37
101a -7.2229 120a 0.7561 1.25
101a -7.2229 124a 1.0215 2.88
101a -7.2229 125a 1.0584 12.16
101a -7.2229 127a 1.3382 1.23

166 singlet∆E (eV): 7.79Osc. strength : 4.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2176 107a -1.7172 1.28
94a -9.5501 109a -0.6364 1.64
99a -7.6404 114a 0.1003 1.02
99a -7.6404 118a 0.6271 1.14
99a -7.6404 119a 0.7307 19.48
99a -7.6404 121a 0.7647 9.51
99a -7.6404 122a 0.8650 22.59
99a -7.6404 123a 0.9565 3.21
99a -7.6404 125a 1.0584 3.14
100a -7.3468 123a 0.9565 1.95

167 singlet∆E (eV): 7.80Osc. strength : 2.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6338 106a -2.0328 14.82
90a -10.6215 106a -2.0328 6.19
92a -10.2176 107a -1.7172 37.73
92a -10.2176 108a -1.6206 1.84
92a -10.2176 109a -0.6364 1.07
99a -7.6404 119a 0.7307 1.68
99a -7.6404 122a 0.8650 1.94
100a -7.3468 124a 1.0215 3.15
100a -7.3468 125a 1.0584 4.44
101a -7.2229 125a 1.0584 1.24

168 singlet∆E (eV): 7.81Osc. strength : 2.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.9862 105a -2.3775 1.57
89a -10.6338 106a -2.0328 6.37
89a -10.6338 107a -1.7172 1.16
90a -10.6215 106a -2.0328 38.09
91a -10.5020 106a -2.0328 1.63
91a -10.5020 108a -1.6206 3.07
92a -10.2176 108a -1.6206 8.3
92a -10.2176 109a -0.6364 2.96
95a -9.4119 109a -0.6364 1.03
100a -7.3468 125a 1.0584 5.06

169 singlet∆E (eV): 7.81Osc. strength : 2.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6215 106a -2.0328 9.42
99a -7.6404 119a 0.7307 1.93
99a -7.6404 122a 0.8650 1.05
102a -7.1766 122a 0.8650 3.49
102a -7.1766 123a 0.9565 1.66
102a -7.1766 125a 1.0584 5.9
102a -7.1766 126a 1.2815 9.07
102a -7.1766 127a 1.3382 34.59
102a -7.1766 128a 1.4972 2.93
102a -7.1766 129a 1.5437 2.09

170 singlet∆E (eV): 7.82Osc. strength : 5.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.9862 105a -2.3775 3.55
92a -10.2176 107a -1.7172 19.89
92a -10.2176 108a -1.6206 1.64
92a -10.2176 109a -0.6364 1.31
95a -9.4119 109a -0.6364 1.08
97a -8.7305 112a -0.1427 4.74
99a -7.6404 119a 0.7307 1.52
99a -7.6404 122a 0.8650 2.04
99a -7.6404 123a 0.9565 1.45
100a -7.3468 119a 0.7307 1.07

171 singlet∆E (eV): 7.84Osc. strength : 5.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6215 106a -2.0328 5.29
91a -10.5020 108a -1.6206 1.1
92a -10.2176 107a -1.7172 2.48
92a -10.2176 108a -1.6206 6.83
92a -10.2176 109a -0.6364 2.37
94a -9.5501 109a -0.6364 1.18
95a -9.4119 109a -0.6364 1.38
99a -7.6404 119a 0.7307 2.56
99a -7.6404 123a 0.9565 1.12
99a -7.6404 125a 1.0584 1.79

172 singlet∆E (eV): 7.84Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6215 106a -2.0328 6.85
92a -10.2176 107a -1.7172 1.4
92a -10.2176 108a -1.6206 8.82
92a -10.2176 109a -0.6364 3.5
94a -9.5501 109a -0.6364 1.68
95a -9.4119 109a -0.6364 1.64
98a -8.6066 112a -0.1427 1.19
99a -7.6404 123a 0.9565 3.57
99a -7.6404 124a 1.0215 2.84
99a -7.6404 126a 1.2815 1

173 singlet∆E (eV): 7.84Osc. strength : 2.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.9862 105a -2.3775 1.84
90a -10.6215 106a -2.0328 3.59
94a -9.5501 109a -0.6364 2
99a -7.6404 123a 0.9565 1.09
100a -7.3468 122a 0.8650 1.43
100a -7.3468 123a 0.9565 1.46
100a -7.3468 124a 1.0215 4.67
103a -7.0824 127a 1.3382 3.98
103a -7.0824 128a 1.4972 2.17
103a -7.0824 130a 1.5512 3.18

174 singlet∆E (eV): 7.85Osc. strength : 9.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.9862 105a -2.3775 70.12
89a -10.6338 106a -2.0328 3.23
90a -10.6215 106a -2.0328 1.06
91a -10.5020 108a -1.6206 1.49
100a -7.3468 125a 1.0584 2.06
103a -7.0824 126a 1.2815 1.73
103a -7.0824 130a 1.5512 1.12

175 singlet∆E (eV): 7.86Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.9862 105a -2.3775 1.79
91a -10.5020 108a -1.6206 1.47
92a -10.2176 107a -1.7172 7.94
92a -10.2176 108a -1.6206 13.62
92a -10.2176 109a -0.6364 8.75
94a -9.5501 109a -0.6364 1.84
95a -9.4119 109a -0.6364 10.59
96a -9.3724 109a -0.6364 3.44
97a -8.7305 112a -0.1427 4.06
100a -7.3468 122a 0.8650 1.64

176 singlet∆E (eV): 7.88Osc. strength : 2.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7305 112a -0.1427 1.79
102a -7.1766 120a 0.7561 1.67
102a -7.1766 121a 0.7647 1.04
102a -7.1766 122a 0.8650 4.26
102a -7.1766 123a 0.9565 2.34
102a -7.1766 126a 1.2815 5.66
102a -7.1766 127a 1.3382 9.03
102a -7.1766 128a 1.4972 20.67
102a -7.1766 130a 1.5512 19.45
102a -7.1766 131a 1.6896 1.4

177 singlet∆E (eV): 7.88Osc. strength : 9.91E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4119 109a -0.6364 1.03
97a -8.7305 110a -0.4301 3.59
97a -8.7305 111a -0.2084 2.58
97a -8.7305 112a -0.1427 45.13
97a -8.7305 115a 0.3306 1.5
98a -8.6066 112a -0.1427 1.39
99a -7.6404 123a 0.9565 1.06
100a -7.3468 125a 1.0584 9.41
102a -7.1766 128a 1.4972 1.94
102a -7.1766 130a 1.5512 1.51

178 singlet∆E (eV): 7.89Osc. strength : 3.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7305 112a -0.1427 4.71
99a -7.6404 115a 0.3306 1.06
99a -7.6404 122a 0.8650 2.96
99a -7.6404 123a 0.9565 35.55
99a -7.6404 124a 1.0215 7.92
99a -7.6404 125a 1.0584 4.78
100a -7.3468 124a 1.0215 5.21
100a -7.3468 125a 1.0584 7.18
103a -7.0824 123a 0.9565 1.09
103a -7.0824 127a 1.3382 1.02

179 singlet∆E (eV): 7.89Osc. strength : 2.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6338 107a -1.7172 2.16
92a -10.2176 107a -1.7172 1.45
97a -8.7305 112a -0.1427 1.37
98a -8.6066 113a 0.0588 1.22
99a -7.6404 121a 0.7647 2.15
99a -7.6404 122a 0.8650 1.2
99a -7.6404 123a 0.9565 4.51
100a -7.3468 124a 1.0215 1.14
100a -7.3468 127a 1.3382 2.52
101a -7.2229 123a 0.9565 5.62

180 singlet∆E (eV): 7.90Osc. strength : 8.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4119 109a -0.6364 1.44
97a -8.7305 112a -0.1427 3.11
99a -7.6404 119a 0.7307 1.55
101a -7.2229 123a 0.9565 3.5
101a -7.2229 124a 1.0215 2.68
101a -7.2229 125a 1.0584 1.86
101a -7.2229 126a 1.2815 2.3
101a -7.2229 129a 1.5437 9.36
102a -7.1766 128a 1.4972 1.02
104a -6.7667 130a 1.5512 1.07

181 singlet∆E (eV): 7.91Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6338 106a -2.0328 1.02
89a -10.6338 107a -1.7172 5.24
92a -10.2176 107a -1.7172 1.97
97a -8.7305 112a -0.1427 1.93
99a -7.6404 121a 0.7647 9.41
99a -7.6404 125a 1.0584 2.84
100a -7.3468 122a 0.8650 1.31
100a -7.3468 125a 1.0584 4.02
100a -7.3468 127a 1.3382 1.8
100a -7.3468 129a 1.5437 1.26

182 singlet∆E (eV): 7.92Osc. strength : 2.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2176 108a -1.6206 7.59
93a -9.5937 109a -0.6364 6.01
94a -9.5501 109a -0.6364 2.35
95a -9.4119 109a -0.6364 27.01
96a -9.3724 109a -0.6364 10.02
99a -7.6404 119a 0.7307 10.94
99a -7.6404 120a 0.7561 3.66
99a -7.6404 121a 0.7647 8.76
99a -7.6404 125a 1.0584 3.43
103a -7.0824 130a 1.5512 2.65

183 singlet∆E (eV): 7.93Osc. strength : 2.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6338 107a -1.7172 1.2
92a -10.2176 108a -1.6206 5.14
93a -9.5937 109a -0.6364 2.8
95a -9.4119 109a -0.6364 8.16
96a -9.3724 109a -0.6364 8.33
98a -8.6066 113a 0.0588 1.22
98a -8.6066 114a 0.1003 1.1
99a -7.6404 119a 0.7307 11.05
99a -7.6404 120a 0.7561 3.87
99a -7.6404 121a 0.7647 20.58

184 singlet∆E (eV): 7.93Osc. strength : 2.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4119 109a -0.6364 1.65
96a -9.3724 109a -0.6364 1.05
99a -7.6404 119a 0.7307 6.17
99a -7.6404 122a 0.8650 1.6
101a -7.2229 122a 0.8650 10.35
101a -7.2229 124a 1.0215 1.74
101a -7.2229 125a 1.0584 8.44
101a -7.2229 126a 1.2815 4.07
101a -7.2229 127a 1.3382 43.99
101a -7.2229 130a 1.5512 3.59

185 singlet∆E (eV): 7.95Osc. strength : 5.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.5937 111a -0.2084 2.35
97a -8.7305 114a 0.1003 1.99
98a -8.6066 110a -0.4301 1.25
98a -8.6066 113a 0.0588 42.5
98a -8.6066 114a 0.1003 5.72
98a -8.6066 115a 0.3306 5.23
98a -8.6066 116a 0.4488 1.64
99a -7.6404 118a 0.6271 1.08
99a -7.6404 120a 0.7561 1.87
99a -7.6404 121a 0.7647 3.51

186 singlet∆E (eV): 7.96Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5501 109a -0.6364 1.21
96a -9.3724 109a -0.6364 4.03
96a -9.3724 110a -0.4301 1.35
97a -8.7305 112a -0.1427 1.49
97a -8.7305 113a 0.0588 1.19
98a -8.6066 113a 0.0588 4.89
99a -7.6404 118a 0.6271 5.12
99a -7.6404 119a 0.7307 13.01
99a -7.6404 120a 0.7561 1.25
99a -7.6404 121a 0.7647 5.21

187 singlet∆E (eV): 7.97Osc. strength : 2.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.5937 111a -0.2084 1.47
97a -8.7305 112a -0.1427 3.04
97a -8.7305 113a 0.0588 23.63
97a -8.7305 114a 0.1003 4.95
97a -8.7305 115a 0.3306 1.65
98a -8.6066 113a 0.0588 3.35
98a -8.6066 114a 0.1003 3.9
99a -7.6404 119a 0.7307 2.35
99a -7.6404 124a 1.0215 6.18
99a -7.6404 125a 1.0584 2

188 singlet∆E (eV): 7.98Osc. strength : 3.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5020 107a -1.7172 1.31
95a -9.4119 109a -0.6364 2.36
96a -9.3724 109a -0.6364 4.69
96a -9.3724 110a -0.4301 2.29
98a -8.6066 114a 0.1003 1.26
102a -7.1766 124a 1.0215 4.52
102a -7.1766 125a 1.0584 1.07
102a -7.1766 126a 1.2815 51.03
102a -7.1766 127a 1.3382 3.15
102a -7.1766 128a 1.4972 4.12

189 singlet∆E (eV): 7.98Osc. strength : 2.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5020 107a -1.7172 1.92
91a -10.5020 108a -1.6206 1.11
92a -10.2176 108a -1.6206 2.1
93a -9.5937 109a -0.6364 2.99
93a -9.5937 111a -0.2084 1.6
94a -9.5501 109a -0.6364 1.15
94a -9.5501 111a -0.2084 1.05
95a -9.4119 109a -0.6364 6.89
96a -9.3724 109a -0.6364 32.98
96a -9.3724 110a -0.4301 14.76

190 singlet∆E (eV): 7.99Osc. strength : 5.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6338 107a -1.7172 3.1
91a -10.5020 108a -1.6206 2.69
93a -9.5937 109a -0.6364 1.52
97a -8.7305 113a 0.0588 5.27
98a -8.6066 112a -0.1427 1.21
98a -8.6066 114a 0.1003 11.13
99a -7.6404 118a 0.6271 1.07
99a -7.6404 120a 0.7561 1.81
99a -7.6404 121a 0.7647 3.09
99a -7.6404 122a 0.8650 10.1

191 singlet∆E (eV): 8.00Osc. strength : 1.36E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6338 107a -1.7172 2.86
91a -10.5020 107a -1.7172 5.14
93a -9.5937 111a -0.2084 5.36
94a -9.5501 109a -0.6364 2.45
94a -9.5501 111a -0.2084 1.09
95a -9.4119 109a -0.6364 1.94
96a -9.3724 109a -0.6364 3.38
98a -8.6066 111a -0.2084 1.33
98a -8.6066 114a 0.1003 1.4
99a -7.6404 119a 0.7307 2.48

192 singlet∆E (eV): 8.01Osc. strength : 4.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5020 108a -1.6206 2.51
93a -9.5937 111a -0.2084 6.01
94a -9.5501 111a -0.2084 1.45
95a -9.4119 111a -0.2084 1.15
97a -8.7305 111a -0.2084 2.03
97a -8.7305 113a 0.0588 1.81
98a -8.6066 111a -0.2084 1.08
98a -8.6066 112a -0.1427 1.5
98a -8.6066 113a 0.0588 11.62
98a -8.6066 114a 0.1003 2.62

193 singlet∆E (eV): 8.01Osc. strength : 4.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.9862 106a -2.0328 1.03
89a -10.6338 107a -1.7172 1.02
91a -10.5020 107a -1.7172 2.96
91a -10.5020 108a -1.6206 5.28
93a -9.5937 110a -0.4301 1.15
93a -9.5937 111a -0.2084 19.24
94a -9.5501 111a -0.2084 4.83
95a -9.4119 111a -0.2084 4.67
96a -9.3724 110a -0.4301 1.28
97a -8.7305 111a -0.2084 8.42

194 singlet∆E (eV): 8.01Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6338 107a -1.7172 1.34
99a -7.6404 123a 0.9565 1.14
99a -7.6404 124a 1.0215 2.01
99a -7.6404 125a 1.0584 1.26
100a -7.3468 126a 1.2815 1.29
101a -7.2229 126a 1.2815 4.18
103a -7.0824 129a 1.5437 1.82
104a -6.7667 129a 1.5437 2.04
104a -6.7667 130a 1.5512 1.61
104a -6.7667 131a 1.6896 2.88

195 singlet∆E (eV): 8.02Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7305 113a 0.0588 2.67
98a -8.6066 114a 0.1003 2.33
100a -7.3468 127a 1.3382 3.65
101a -7.2229 122a 0.8650 2.83
101a -7.2229 126a 1.2815 41.27
101a -7.2229 128a 1.4972 6.58
101a -7.2229 129a 1.5437 2.64
101a -7.2229 130a 1.5512 6.25
101a -7.2229 131a 1.6896 6.49
101a -7.2229 139a 2.2475 1.33

196 singlet∆E (eV): 8.02Osc. strength : 7.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.9862 106a -2.0328 1.49
89a -10.6338 107a -1.7172 1.77
91a -10.5020 107a -1.7172 4.6
92a -10.2176 108a -1.6206 1.04
94a -9.5501 109a -0.6364 4.15
97a -8.7305 113a 0.0588 15.12
97a -8.7305 114a 0.1003 3.75
98a -8.6066 112a -0.1427 1.19
98a -8.6066 113a 0.0588 3.36
98a -8.6066 114a 0.1003 1.25

197 singlet∆E (eV): 8.03Osc. strength : 3.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2176 108a -1.6206 1.59
93a -9.5937 109a -0.6364 1.07
94a -9.5501 109a -0.6364 3.59
98a -8.6066 114a 0.1003 1.38
99a -7.6404 119a 0.7307 1.69
99a -7.6404 122a 0.8650 1.49
99a -7.6404 123a 0.9565 1.59
99a -7.6404 125a 1.0584 6.86
100a -7.3468 126a 1.2815 12.66
100a -7.3468 129a 1.5437 1.87

198 singlet∆E (eV): 8.03Osc. strength : 4.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5020 107a -1.7172 1.14
91a -10.5020 108a -1.6206 1.07
92a -10.2176 108a -1.6206 6.34
93a -9.5937 109a -0.6364 6.47
93a -9.5937 111a -0.2084 1.28
94a -9.5501 109a -0.6364 18.43
95a -9.4119 111a -0.2084 1.19
97a -8.7305 111a -0.2084 1.28
97a -8.7305 113a 0.0588 1.29
98a -8.6066 114a 0.1003 11.19

199 singlet∆E (eV): 8.04Osc. strength : 4.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6338 107a -1.7172 1.97
91a -10.5020 108a -1.6206 2.38
97a -8.7305 113a 0.0588 3.81
98a -8.6066 113a 0.0588 2.17
98a -8.6066 114a 0.1003 3.99
99a -7.6404 125a 1.0584 1.58
100a -7.3468 125a 1.0584 2.45
100a -7.3468 127a 1.3382 1.59
100a -7.3468 128a 1.4972 4.12
100a -7.3468 130a 1.5512 1.88

200 singlet∆E (eV): 8.05Osc. strength : 2.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.9862 106a -2.0328 3.54
91a -10.5020 107a -1.7172 11.95
92a -10.2176 108a -1.6206 1.1
94a -9.5501 109a -0.6364 1.63
98a -8.6066 112a -0.1427 1.45
98a -8.6066 113a 0.0588 3.89
98a -8.6066 114a 0.1003 16.2
98a -8.6066 117a 0.5254 1
99a -7.6404 122a 0.8650 1.33
99a -7.6404 125a 1.0584 1.16

Final results

Total Energy -1969.48426009 Eh
Final Single Point Energy -1969.41493379
CPCM Dielectric -0.35938646 Eh
Nuclear Repulsion 2961.80997543 Eh

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