GENERAL INFO

Title: /Conformers_of_2_and_3/Orca 2_Closed_3_UV
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321334
Program: Orca 5.0.3 - RELEASE
Author: Dietrich, Fabian
Formula: C20H12O7
Calculation type: Single point
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 H14 0.965193
O1 C2 1.339341
C2 O3 1.200580
C2 C9 1.484095
C4 C20 1.424384
C4 H19 1.082441
C4 C5 1.354904
C5 C10 1.431411
C5 C6 1.514651
C6 H11 1.105993
C6 C24 1.547004
C6 C7 1.489635
C7 C8 1.337479
C7 H12 1.083078
C8 C9 1.456291
C8 C15 1.484668
C9 C10 1.350317
C10 H13 1.083113
C15 O16 1.200882
C15 O17 1.339790
O17 H18 0.965013
C20 C21 1.345090
C20 C23 1.483569
C21 C24 1.488217
C21 C22 1.471383
C22 O33 1.187639
C22 O31 1.393976
C23 O32 1.188459
C23 O31 1.372654
C24 C25 1.509950
C24 H34 1.100695
C25 C26 1.387938
C25 C28 1.391299
C26 C27 1.387098
C26 H35 1.084346
C27 H36 1.082944
C27 C30 1.385490
C28 H39 1.084876
C28 C29 1.384537
C29 H38 1.082956
C29 C30 1.387695
C30 H37 1.082821

Total SCF energy

Value Units
Total Energy -1294.99700109 Eh
Nuclear Repulsion 2365.44358815 Eh
Electronic Energy -3660.44058924 Eh
One Electron Energy -6468.02790486 Eh
Two Electron Energy 2807.58731562 Eh
Potential Energy -2584.59945239 Eh
Kinetic Energy 1289.60245130 Eh
Virial Ratio 2.00418311

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.56673 1.36027 -0.20646
y -0.00082 -0.98302 -0.98384
z -12.60788 11.66406 -0.94382
μ [Debye] 3.50489

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 -47.590938 0.00 0 0.0000
1 singlet -47.484970 2.88 23257 429.981 2.37E-01 -1.60E-01 -1.81 -1.96E-01 1.83
2 singlet -47.470415 3.28 26451 378.055 9.99E-02 4.76E-02 1.07 3.03E-01 1.11
3 singlet -47.462072 3.51 28283 353.578 5.69E-03 -2.35E-02 1.17E-01 -2.27E-01 2.57E-01
4 singlet -47.453391 3.74 30188 331.262 1.14E-03 8.30E-04 -4.48E-02 -1.02E-01 1.11E-01
5 singlet -47.448856 3.87 31183 320.689 5.02E-02 -9.95E-03 -4.11E-01 -6.00E-01 7.28E-01
6 singlet -47.440029 4.11 33120 301.931 3.01E-02 8.25E-02 4.77E-01 -2.54E-01 5.47E-01
7 singlet -47.437263 4.18 33727 296.497 8.12E-03 3.00E-02 -1.80E-01 2.13E-01 2.81E-01
8 singlet -47.433751 4.28 34498 289.873 6.82E-04 -8.33E-03 5.02E-02 6.26E-02 8.06E-02
9 singlet -47.423242 4.56 36805 271.706 1.03E-01 -2.16E-01 -3.93E-01 8.48E-01 9.60E-01
10 singlet -47.421195 4.62 37254 268.430 9.78E-03 1.19E-01 8.15E-02 -2.55E-01 2.94E-01
11 singlet -47.413660 4.82 38908 257.020 3.62E-03 -5.81E-02 1.37E-01 -9.17E-02 1.75E-01
12 singlet -47.412600 4.85 39140 255.493 9.57E-02 2.51E-02 8.91E-01 -1.03E-01 8.97E-01
13 singlet -47.404786 5.07 40855 244.768 1.11E-02 7.34E-02 -2.69E-01 1.08E-01 2.99E-01
14 singlet -47.399453 5.21 42026 237.951 7.11E-02 -8.81E-03 -6.96E-01 -2.68E-01 7.46E-01
15 singlet -47.397398 5.27 42477 235.424 3.14E-02 -1.11E-01 4.81E-01 5.44E-03 4.93E-01
16 singlet -47.397243 5.27 42511 235.236 8.65E-03 7.98E-02 1.48E-01 1.96E-01 2.58E-01
17 singlet -47.393199 5.38 43398 230.426 1.20E-02 1.50E-02 2.52E-01 1.65E-01 3.02E-01
18 singlet -47.391402 5.43 43793 228.350 6.78E-04 9.96E-03 4.00E-02 5.82E-02 7.14E-02
19 singlet -47.391278 5.43 43820 228.208 1.75E-02 -5.33E-02 -7.87E-02 3.50E-01 3.63E-01
20 singlet -47.388607 5.51 44406 225.196 1.21E-01 1.71E-01 6.09E-01 -7.05E-01 9.47E-01
21 singlet -47.386050 5.58 44967 222.386 4.50E-03 3.04E-02 1.76E-01 2.80E-02 1.81E-01
22 singlet -47.383588 5.64 45508 219.745 2.33E-02 -1.68E-01 -2.19E-01 3.03E-01 4.10E-01
23 singlet -47.381684 5.69 45926 217.745 8.42E-03 -6.76E-03 -9.80E-02 -2.25E-01 2.45E-01
24 singlet -47.380783 5.72 46123 216.812 2.26E-02 2.76E-03 2.59E-01 -3.06E-01 4.01E-01
25 singlet -47.377709 5.80 46798 213.686 1.09E-01 4.99E-02 -8.27E-01 -2.84E-01 8.76E-01
26 singlet -47.374693 5.88 47460 210.706 1.69E-03 -1.18E-02 -8.78E-02 -6.25E-02 1.08E-01
27 singlet -47.373764 5.91 47664 209.804 5.60E-03 2.17E-02 -1.93E-01 3.08E-02 1.96E-01
28 singlet -47.373381 5.92 47748 209.435 3.10E-03 -1.56E-02 -7.12E-02 -1.26E-01 1.46E-01
29 singlet -47.372318 5.95 47981 208.416 5.30E-03 2.81E-02 -1.32E-01 -1.34E-01 1.90E-01
30 singlet -47.370419 6.00 48398 206.622 5.02E-02 5.97E-02 -5.66E-01 -1.34E-01 5.84E-01
31 singlet -47.367950 6.07 48940 204.334 2.79E-01 -5.97E-02 1.34 2.54E-01 1.37
32 singlet -47.361737 6.24 50303 198.796 1.03E-02 -9.35E-02 2.43E-01 7.20E-04 2.60E-01
33 singlet -47.360040 6.28 50676 197.335 1.59E-02 1.58E-01 -1.48E-01 2.38E-01 3.22E-01
34 singlet -47.358853 6.32 50937 196.325 1.38E-01 -5.57E-02 7.59E-01 5.60E-01 9.45E-01
35 singlet -47.357379 6.36 51260 195.086 1.81E-02 -3.09E-02 -2.80E-01 1.91E-01 3.41E-01
36 singlet -47.355674 6.40 51634 193.672 4.84E-02 2.10E-01 2.94E-01 -4.21E-01 5.55E-01
37 singlet -47.352075 6.50 52424 190.754 1.99E-02 -1.28E-01 -3.29E-01 1.11E-02 3.53E-01
38 singlet -47.349983 6.56 52883 189.098 1.58E-02 -7.59E-02 3.01E-01 -4.22E-02 3.13E-01
39 singlet -47.346755 6.64 53592 186.598 1.43E-01 1.62E-01 -9.10E-01 -1.61E-01 9.39E-01
40 singlet -47.346601 6.65 53625 186.481 2.35E-03 -2.70E-02 1.06E-02 1.16E-01 1.20E-01
41 singlet -47.344906 6.69 53997 185.196 3.13E-02 -1.19E-01 2.28E-01 -3.53E-01 4.37E-01
42 singlet -47.341426 6.79 54761 182.612 1.26E-02 -1.34E-01 -1.77E-01 1.62E-01 2.75E-01
43 singlet -47.340466 6.82 54972 181.913 1.13E-02 1.46E-01 -2.07E-01 5.57E-02 2.60E-01
44 singlet -47.339497 6.84 55185 181.212 2.39E-02 1.99E-01 -3.48E-02 3.18E-01 3.77E-01
45 singlet -47.338298 6.87 55448 180.352 1.07E-02 4.74E-02 -2.47E-01 -1.69E-02 2.52E-01
46 singlet -47.337628 6.89 55595 179.875 3.31E-02 2.58E-01 2.31E-01 2.74E-01 4.42E-01
47 singlet -47.337057 6.91 55720 179.470 9.75E-02 1.76E-01 -5.54E-01 -4.88E-01 7.59E-01
48 singlet -47.335551 6.95 56051 178.412 5.44E-02 1.09E-01 -4.90E-01 2.59E-01 5.65E-01
49 singlet -47.334624 6.97 56254 177.767 2.78E-01 -1.94E-01 -4.91E-01 1.16 1.27
50 singlet -47.333790 7.00 56437 177.190 5.42E-02 1.41E-01 5.16E-01 -1.73E-01 5.62E-01
51 singlet -47.332688 7.03 56679 176.434 2.66E-02 -1.13E-01 2.29E-01 2.98E-01 3.93E-01
52 singlet -47.331916 7.05 56848 175.908 1.34E-02 2.23E-02 -2.45E-01 1.31E-01 2.79E-01
53 singlet -47.331052 7.07 57038 175.323 8.09E-02 -5.31E-02 -6.01E-01 3.19E-01 6.83E-01
54 singlet -47.330066 7.10 57255 174.660 4.31E-02 3.65E-02 -3.23E-01 -3.76E-01 4.98E-01
55 singlet -47.329236 7.12 57437 174.107 8.45E-03 -3.18E-02 -1.40E-01 1.66E-01 2.20E-01
56 singlet -47.327378 7.17 57844 172.879 7.92E-03 8.88E-03 2.12E-01 1.14E-03 2.12E-01
57 singlet -47.326802 7.19 57971 172.503 1.47E-03 1.66E-02 6.72E-02 5.96E-02 9.14E-02
58 singlet -47.326190 7.20 58105 172.104 3.90E-02 -2.01E-01 4.04E-01 1.29E-01 4.70E-01
59 singlet -47.325957 7.21 58156 171.952 7.04E-02 9.15E-02 -4.94E-01 3.82E-01 6.31E-01
60 singlet -47.325468 7.22 58264 171.636 1.89E-03 -9.47E-02 -2.20E-02 -3.55E-02 1.03E-01
61 singlet -47.324040 7.26 58577 170.717 1.29E-02 -3.42E-03 2.50E-01 1.02E-01 2.70E-01
62 singlet -47.323416 7.28 58714 170.319 3.83E-02 -3.14E-01 -3.36E-01 5.09E-02 4.63E-01
63 singlet -47.322482 7.30 58919 169.726 4.89E-03 -7.05E-02 1.30E-01 7.21E-02 1.65E-01
64 singlet -47.321819 7.32 59064 169.308 4.81E-03 7.32E-02 -5.87E-02 -1.34E-01 1.63E-01
65 singlet -47.321096 7.34 59223 168.854 1.22E-01 1.57E-01 -7.52E-01 2.98E-01 8.24E-01
66 singlet -47.320322 7.36 59393 168.372 3.03E-02 -5.10E-02 3.53E-01 -2.03E-01 4.10E-01
67 singlet -47.317981 7.43 59907 166.928 1.63E-01 -4.17E-01 5.55E-01 -6.46E-01 9.49E-01
68 singlet -47.317917 7.43 59921 166.889 1.49E-02 5.83E-02 2.01E-01 1.95E-01 2.86E-01
69 singlet -47.317221 7.45 60074 166.464 3.32E-02 -6.55E-02 -1.38E-02 -4.21E-01 4.26E-01
70 singlet -47.316589 7.47 60212 166.081 3.31E-02 -1.92E-01 -6.68E-02 -3.73E-01 4.25E-01
71 singlet -47.315868 7.48 60371 165.645 1.10E-02 2.45E-01 -8.29E-03 5.34E-03 2.45E-01
72 singlet -47.315813 7.49 60383 165.612 2.05E-02 -2.40E-01 2.28E-01 -4.42E-02 3.34E-01
73 singlet -47.315001 7.51 60561 165.125 3.03E-02 -1.36E-01 1.32E-01 -3.58E-01 4.05E-01
74 singlet -47.314732 7.52 60620 164.964 5.35E-02 -4.86E-01 2.00E-01 1.19E-01 5.39E-01
75 singlet -47.314076 7.53 60764 164.573 3.68E-02 -4.13E-01 1.67E-01 1.91E-03 4.46E-01
76 singlet -47.313227 7.56 60950 164.070 1.06E-01 -5.18E-01 5.28E-01 -1.64E-01 7.58E-01
77 singlet -47.312436 7.58 61124 163.604 1.52E-01 6.55E-01 -1.53E-01 6.08E-01 9.07E-01
78 singlet -47.311318 7.61 61369 162.950 6.72E-02 5.83E-01 -1.23E-01 -7.37E-02 6.00E-01
79 singlet -47.309917 7.65 61677 162.137 8.77E-03 -1.10E-01 -1.50E-01 1.09E-01 2.16E-01
80 singlet -47.309512 7.66 61765 161.904 1.57E-01 7.58E-01 -1.91E-01 -4.79E-01 9.16E-01
81 singlet -47.308896 7.67 61901 161.551 1.32E-01 -9.92E-02 -1.95E-01 8.11E-01 8.40E-01
82 singlet -47.308361 7.69 62018 161.245 5.64E-02 -2.85E-01 -3.86E-02 4.64E-01 5.47E-01
83 singlet -47.307878 7.70 62124 160.970 1.18E-02 8.76E-02 5.75E-02 -2.27E-01 2.50E-01
84 singlet -47.307825 7.70 62136 160.939 1.51E-03 1.42E-02 2.30E-02 8.53E-02 8.95E-02
85 singlet -47.306554 7.74 62415 160.220 4.78E-02 1.19E-03 3.01E-01 -4.01E-01 5.02E-01
86 singlet -47.305697 7.76 62603 159.739 3.66E-01 8.85E-02 -3.01E-02 -1.38 1.38
87 singlet -47.304428 7.80 62881 159.031 4.16E-02 -2.46E-01 3.59E-01 1.67E-01 4.67E-01
88 singlet -47.303906 7.81 62996 158.742 1.68E-02 1.98E-01 2.07E-01 -7.40E-02 2.96E-01
89 singlet -47.303774 7.81 63025 158.669 1.41E-02 -2.03E-01 9.23E-02 1.54E-01 2.71E-01
90 singlet -47.302886 7.84 63220 158.180 3.56E-02 -2.18E-02 -2.37E-02 -4.29E-01 4.31E-01
91 singlet -47.302512 7.85 63302 157.975 1.29E-02 1.71E-02 -1.83E-01 1.83E-01 2.59E-01
92 singlet -47.302251 7.86 63359 157.832 2.68E-02 -3.45E-01 -1.31E-02 1.41E-01 3.73E-01
93 singlet -47.301663 7.87 63488 157.511 8.77E-03 -1.14E-02 -1.38E-01 1.62E-01 2.13E-01
94 singlet -47.300718 7.90 63696 156.998 8.92E-03 1.08E-01 1.83E-01 -2.45E-02 2.14E-01
95 singlet -47.300610 7.90 63719 156.940 1.40E-02 -3.18E-02 -6.51E-03 2.67E-01 2.69E-01
96 singlet -47.300332 7.91 63780 156.790 5.48E-02 -2.06E-02 -2.48E-01 4.70E-01 5.32E-01
97 singlet -47.299695 7.92 63920 156.447 2.80E-03 9.37E-02 -7.30E-02 1.78E-02 1.20E-01
98 singlet -47.298584 7.96 64164 155.852 2.24E-02 9.16E-02 1.31E-01 2.98E-01 3.39E-01
99 singlet -47.297835 7.98 64328 155.454 2.20E-02 -1.78E-01 -6.58E-02 2.76E-01 3.35E-01
100 singlet -47.297371 7.99 64430 155.208 1.99E-02 2.21E-01 -1.08E-01 -2.02E-01 3.19E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 2.88Osc. strength : 2.37E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6269 94a -3.5283 10.42
93a -6.8654 94a -3.5283 83.98

2 singlet∆E (eV): 3.28Osc. strength : 9.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5933 94a -3.5283 3.07
89a -8.5487 94a -3.5283 2.57
92a -7.6269 94a -3.5283 80.59
93a -6.8654 94a -3.5283 9.28

3 singlet∆E (eV): 3.51Osc. strength : 5.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.7769 94a -3.5283 98.96

4 singlet∆E (eV): 3.74Osc. strength : 1.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5933 94a -3.5283 31.91
88a -8.5933 95a -2.2545 2.31
89a -8.5487 94a -3.5283 26.11
89a -8.5487 95a -2.2545 1.72
90a -8.3771 94a -3.5283 14.91
92a -7.6269 94a -3.5283 4.39
93a -6.8654 95a -2.2545 14.5

5 singlet∆E (eV): 3.87Osc. strength : 5.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7132 94a -3.5283 6.48
88a -8.5933 94a -3.5283 7.31
89a -8.5487 94a -3.5283 11.05
90a -8.3771 94a -3.5283 3.27
92a -7.6269 94a -3.5283 3.36
93a -6.8654 94a -3.5283 1.24
93a -6.8654 95a -2.2545 61.75
93a -6.8654 96a -1.2203 1.63

6 singlet∆E (eV): 4.11Osc. strength : 3.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7132 94a -3.5283 2.17
88a -8.5933 94a -3.5283 35.46
89a -8.5487 94a -3.5283 12.73
89a -8.5487 95a -2.2545 1.69
90a -8.3771 94a -3.5283 38.09
93a -6.8654 95a -2.2545 3.12

7 singlet∆E (eV): 4.18Osc. strength : 8.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.1704 94a -3.5283 1.72
87a -8.7132 94a -3.5283 5.96
88a -8.5933 94a -3.5283 10.22
89a -8.5487 94a -3.5283 38.46
89a -8.5487 95a -2.2545 1.08
90a -8.3771 94a -3.5283 32.96
93a -6.8654 95a -2.2545 4.22

8 singlet∆E (eV): 4.28Osc. strength : 6.82E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.3797 94a -3.5283 1.29
86a -9.1704 94a -3.5283 86.37
86a -9.1704 95a -2.2545 5.41
90a -8.3771 94a -3.5283 1.13

9 singlet∆E (eV): 4.56Osc. strength : 1.03E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.7375 94a -3.5283 3.21
85a -9.3797 94a -3.5283 1.09
86a -9.1704 94a -3.5283 1.08
87a -8.7132 94a -3.5283 63.21
88a -8.5933 94a -3.5283 1.04
90a -8.3771 94a -3.5283 1.5
92a -7.6269 95a -2.2545 15.19
93a -6.8654 95a -2.2545 6.82
93a -6.8654 96a -1.2203 1.3

10 singlet∆E (eV): 4.62Osc. strength : 9.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7132 94a -3.5283 10.2
90a -8.3771 94a -3.5283 1.21
90a -8.3771 95a -2.2545 1.48
92a -7.6269 95a -2.2545 79.66
93a -6.8654 95a -2.2545 1.32

11 singlet∆E (eV): 4.82Osc. strength : 3.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.7769 95a -2.2545 94.31
93a -6.8654 96a -1.2203 2.99

12 singlet∆E (eV): 4.85Osc. strength : 9.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.9569 94a -3.5283 2.24
85a -9.3797 94a -3.5283 9.91
87a -8.7132 94a -3.5283 1.73
90a -8.3771 94a -3.5283 1.56
90a -8.3771 95a -2.2545 3.48
91a -7.7769 95a -2.2545 3.99
93a -6.8654 96a -1.2203 71.88

13 singlet∆E (eV): 5.07Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.3797 94a -3.5283 4.53
87a -8.7132 94a -3.5283 2.31
87a -8.7132 95a -2.2545 11.03
87a -8.7132 96a -1.2203 6.59
89a -8.5487 95a -2.2545 2.06
89a -8.5487 96a -1.2203 1.45
90a -8.3771 95a -2.2545 49.74
90a -8.3771 96a -1.2203 12.43
90a -8.3771 100a 0.5133 1.58

14 singlet∆E (eV): 5.21Osc. strength : 7.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.7375 94a -3.5283 4.26
85a -9.3797 94a -3.5283 54.72
86a -9.1704 94a -3.5283 1.78
87a -8.7132 95a -2.2545 2.85
87a -8.7132 96a -1.2203 1.32
88a -8.5933 94a -3.5283 1.57
89a -8.5487 95a -2.2545 11.77
92a -7.6269 96a -1.2203 1.09
93a -6.8654 96a -1.2203 6.22
93a -6.8654 97a -0.7994 5.19

15 singlet∆E (eV): 5.27Osc. strength : 3.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.3797 94a -3.5283 10.26
88a -8.5933 95a -2.2545 4.46
89a -8.5487 95a -2.2545 1.43
91a -7.7769 97a -0.7994 1.29
91a -7.7769 98a -0.6277 1.65
93a -6.8654 96a -1.2203 1.17
93a -6.8654 97a -0.7994 73.56

16 singlet∆E (eV): 5.27Osc. strength : 8.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.0805 94a -3.5283 1.02
85a -9.3797 94a -3.5283 5.85
86a -9.1704 95a -2.2545 2.44
88a -8.5933 94a -3.5283 3.57
88a -8.5933 95a -2.2545 22.91
88a -8.5933 96a -1.2203 1.3
89a -8.5487 94a -3.5283 1.34
89a -8.5487 95a -2.2545 30.62
89a -8.5487 96a -1.2203 1.03
90a -8.3771 95a -2.2545 5.17

17 singlet∆E (eV): 5.38Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.7743 94a -3.5283 2.96
80a -10.2249 94a -3.5283 1.37
81a -10.0805 94a -3.5283 12.07
82a -9.9569 94a -3.5283 11.16
83a -9.8662 94a -3.5283 35.43
85a -9.3797 94a -3.5283 1.64
88a -8.5933 95a -2.2545 16.96
89a -8.5487 94a -3.5283 1.02
89a -8.5487 95a -2.2545 3.67
92a -7.6269 96a -1.2203 1.71

18 singlet∆E (eV): 5.43Osc. strength : 6.78E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.9569 94a -3.5283 5.01
85a -9.3797 94a -3.5283 1.82
88a -8.5933 95a -2.2545 24.38
89a -8.5487 94a -3.5283 1.52
89a -8.5487 95a -2.2545 14.51
91a -7.7769 97a -0.7994 5.41
91a -7.7769 98a -0.6277 3.19
92a -7.6269 97a -0.7994 4.74
92a -7.6269 98a -0.6277 2.55
93a -6.8654 98a -0.6277 28.6

19 singlet∆E (eV): 5.43Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.0805 94a -3.5283 4.19
82a -9.9569 94a -3.5283 7.58
83a -9.8662 94a -3.5283 7.22
87a -8.7132 95a -2.2545 1.19
88a -8.5933 95a -2.2545 11.36
89a -8.5487 95a -2.2545 11.62
90a -8.3771 95a -2.2545 2.22
91a -7.7769 97a -0.7994 4.07
91a -7.7769 98a -0.6277 2.25
92a -7.6269 97a -0.7994 2.55

20 singlet∆E (eV): 5.51Osc. strength : 1.21E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.7375 94a -3.5283 55.5
85a -9.3797 94a -3.5283 1.52
87a -8.7132 94a -3.5283 1.47
87a -8.7132 95a -2.2545 16.6
89a -8.5487 95a -2.2545 2.38
90a -8.3771 95a -2.2545 4.78
90a -8.3771 96a -1.2203 2.66
91a -7.7769 97a -0.7994 1.38
92a -7.6269 97a -0.7994 1.7
92a -7.6269 98a -0.6277 1.15

21 singlet∆E (eV): 5.58Osc. strength : 4.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.9569 94a -3.5283 1.26
84a -9.7375 94a -3.5283 2.45
87a -8.7132 95a -2.2545 1.24
91a -7.7769 96a -1.2203 1.82
91a -7.7769 97a -0.7994 10.65
91a -7.7769 98a -0.6277 9.64
92a -7.6269 96a -1.2203 3.15
92a -7.6269 97a -0.7994 15.75
92a -7.6269 98a -0.6277 16.2
93a -6.8654 97a -0.7994 2.64

22 singlet∆E (eV): 5.64Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.2249 94a -3.5283 2.1
81a -10.0805 94a -3.5283 3.68
82a -9.9569 94a -3.5283 45.02
83a -9.8662 94a -3.5283 8.21
84a -9.7375 94a -3.5283 13.03
87a -8.7132 95a -2.2545 10.63
89a -8.5487 95a -2.2545 5.54
90a -8.3771 95a -2.2545 3.05

23 singlet∆E (eV): 5.69Osc. strength : 8.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.2249 94a -3.5283 1.4
81a -10.0805 94a -3.5283 25.86
82a -9.9569 94a -3.5283 2.57
83a -9.8662 94a -3.5283 33.73
86a -9.1704 95a -2.2545 1.4
87a -8.7132 95a -2.2545 5.95
92a -7.6269 96a -1.2203 20.56

24 singlet∆E (eV): 5.72Osc. strength : 2.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.2249 94a -3.5283 1.66
81a -10.0805 94a -3.5283 14.15
83a -9.8662 94a -3.5283 6.88
88a -8.5933 95a -2.2545 2.73
89a -8.5487 95a -2.2545 2.27
92a -7.6269 96a -1.2203 63.56
92a -7.6269 98a -0.6277 1.22

25 singlet∆E (eV): 5.80Osc. strength : 1.09E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.2249 94a -3.5283 13.12
81a -10.0805 94a -3.5283 20.39
82a -9.9569 94a -3.5283 11.52
84a -9.7375 94a -3.5283 3.61
87a -8.7132 95a -2.2545 3.67
88a -8.5933 96a -1.2203 1.96
90a -8.3771 95a -2.2545 9.09
90a -8.3771 96a -1.2203 12.35
93a -6.8654 96a -1.2203 1.62
93a -6.8654 99a 0.0281 13.24

26 singlet∆E (eV): 5.88Osc. strength : 1.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.2249 94a -3.5283 9.01
81a -10.0805 94a -3.5283 9.29
86a -9.1704 94a -3.5283 3.43
86a -9.1704 95a -2.2545 44.9
86a -9.1704 96a -1.2203 1.59
87a -8.7132 95a -2.2545 3.98
88a -8.5933 95a -2.2545 2
88a -8.5933 96a -1.2203 1.41
90a -8.3771 95a -2.2545 1.89
90a -8.3771 96a -1.2203 7.71

27 singlet∆E (eV): 5.91Osc. strength : 5.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.6534 94a -3.5283 8.13
80a -10.2249 94a -3.5283 7.36
86a -9.1704 95a -2.2545 8.61
87a -8.7132 95a -2.2545 2.17
89a -8.5487 95a -2.2545 1.08
89a -8.5487 96a -1.2203 1.5
90a -8.3771 95a -2.2545 2.75
90a -8.3771 96a -1.2203 12.04
91a -7.7769 96a -1.2203 27
93a -6.8654 99a 0.0281 18.42

28 singlet∆E (eV): 5.92Osc. strength : 3.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.6534 94a -3.5283 3.25
80a -10.2249 94a -3.5283 4.47
87a -8.7132 95a -2.2545 1.47
90a -8.3771 95a -2.2545 2.41
90a -8.3771 96a -1.2203 10.77
91a -7.7769 96a -1.2203 63.28
91a -7.7769 97a -0.7994 1.46
93a -6.8654 99a 0.0281 5.09

29 singlet∆E (eV): 5.95Osc. strength : 5.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.8995 94a -3.5283 1.12
79a -10.6534 94a -3.5283 1.43
80a -10.2249 94a -3.5283 28.67
86a -9.1704 95a -2.2545 16.16
88a -8.5933 96a -1.2203 5.59
88a -8.5933 99a 0.0281 1.78
89a -8.5487 96a -1.2203 12.2
89a -8.5487 99a 0.0281 1.43
93a -6.8654 99a 0.0281 20.05

30 singlet∆E (eV): 6.00Osc. strength : 5.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.8995 94a -3.5283 1.96
79a -10.6534 94a -3.5283 7.69
86a -9.1704 95a -2.2545 5.72
87a -8.7132 95a -2.2545 12.14
87a -8.7132 96a -1.2203 3.8
88a -8.5933 95a -2.2545 1.45
88a -8.5933 96a -1.2203 10.64
88a -8.5933 99a 0.0281 1.64
89a -8.5487 96a -1.2203 21.77
89a -8.5487 99a 0.0281 2.97

31 singlet∆E (eV): 6.07Osc. strength : 2.79E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.6534 94a -3.5283 2.31
80a -10.2249 94a -3.5283 20.93
82a -9.9569 94a -3.5283 2.43
84a -9.7375 94a -3.5283 3.87
85a -9.3797 94a -3.5283 1.15
85a -9.3797 95a -2.2545 4.58
87a -8.7132 95a -2.2545 15.31
87a -8.7132 96a -1.2203 3.21
88a -8.5933 96a -1.2203 8.67
88a -8.5933 99a 0.0281 1.26

32 singlet∆E (eV): 6.24Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3329 94a -3.5283 2.48
77a -10.8995 94a -3.5283 23.6
78a -10.7743 94a -3.5283 21.54
79a -10.6534 94a -3.5283 29.06
80a -10.2249 94a -3.5283 1.74
81a -10.0805 94a -3.5283 1.87
81a -10.0805 95a -2.2545 1.08
91a -7.7769 97a -0.7994 2.24
91a -7.7769 98a -0.6277 1.21
92a -7.6269 97a -0.7994 3.74

33 singlet∆E (eV): 6.28Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.7743 94a -3.5283 10.82
79a -10.6534 94a -3.5283 1.12
91a -7.7769 97a -0.7994 17.63
91a -7.7769 98a -0.6277 11.77
92a -7.6269 97a -0.7994 31.82
92a -7.6269 98a -0.6277 19.6

34 singlet∆E (eV): 6.32Osc. strength : 1.38E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3329 94a -3.5283 1.79
78a -10.7743 94a -3.5283 33.2
79a -10.6534 94a -3.5283 23.65
82a -9.9569 94a -3.5283 1.99
84a -9.7375 94a -3.5283 2.32
84a -9.7375 95a -2.2545 1.02
85a -9.3797 95a -2.2545 6.69
87a -8.7132 95a -2.2545 1.23
87a -8.7132 96a -1.2203 1.02
89a -8.5487 96a -1.2203 1.19

35 singlet∆E (eV): 6.36Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.8995 94a -3.5283 1.23
78a -10.7743 94a -3.5283 3.33
85a -9.3797 95a -2.2545 60.04
85a -9.3797 96a -1.2203 1.08
87a -8.7132 96a -1.2203 10.18
88a -8.5933 96a -1.2203 2.66
93a -6.8654 99a 0.0281 2.3
93a -6.8654 100a 0.5133 8.85

36 singlet∆E (eV): 6.40Osc. strength : 4.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3329 94a -3.5283 2.37
77a -10.8995 94a -3.5283 26.11
78a -10.7743 94a -3.5283 12.9
84a -9.7375 95a -2.2545 1.54
85a -9.3797 95a -2.2545 1.82
88a -8.5933 96a -1.2203 1.59
93a -6.8654 99a 0.0281 1.92
93a -6.8654 100a 0.5133 37.45
93a -6.8654 101a 0.6746 3.49

37 singlet∆E (eV): 6.50Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.8995 94a -3.5283 15.94
79a -10.6534 94a -3.5283 6.18
84a -9.7375 94a -3.5283 1.35
84a -9.7375 95a -2.2545 4.03
85a -9.3797 95a -2.2545 2.35
87a -8.7132 96a -1.2203 1.6
88a -8.5933 96a -1.2203 4.98
89a -8.5487 96a -1.2203 3.77
90a -8.3771 96a -1.2203 3.52
93a -6.8654 99a 0.0281 2.95

38 singlet∆E (eV): 6.56Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.8995 94a -3.5283 3.12
78a -10.7743 94a -3.5283 2.72
80a -10.2249 95a -2.2545 1.14
81a -10.0805 95a -2.2545 1.24
84a -9.7375 95a -2.2545 4.48
85a -9.3797 95a -2.2545 8.41
87a -8.7132 96a -1.2203 1.68
88a -8.5933 95a -2.2545 1.95
88a -8.5933 96a -1.2203 31.09
89a -8.5487 96a -1.2203 19.57

39 singlet∆E (eV): 6.64Osc. strength : 1.43E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.8995 94a -3.5283 3.05
80a -10.2249 94a -3.5283 1.08
80a -10.2249 95a -2.2545 1.26
82a -9.9569 95a -2.2545 3.71
84a -9.7375 95a -2.2545 3.83
85a -9.3797 95a -2.2545 3.2
87a -8.7132 96a -1.2203 28
88a -8.5933 96a -1.2203 6.12
89a -8.5487 96a -1.2203 4.78
90a -8.3771 96a -1.2203 2.36

40 singlet∆E (eV): 6.65Osc. strength : 2.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.7801 94a -3.5283 1.16
77a -10.8995 94a -3.5283 4.88
77a -10.8995 95a -2.2545 1.22
78a -10.7743 95a -2.2545 2.03
81a -10.0805 95a -2.2545 4.6
82a -9.9569 95a -2.2545 12.17
83a -9.8662 95a -2.2545 31.44
84a -9.7375 95a -2.2545 4.96
86a -9.1704 96a -1.2203 1.91
87a -8.7132 96a -1.2203 4.76

41 singlet∆E (eV): 6.69Osc. strength : 3.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -11.8227 94a -3.5283 1.81
78a -10.7743 94a -3.5283 1.52
78a -10.7743 95a -2.2545 1.94
79a -10.6534 94a -3.5283 1.29
80a -10.2249 95a -2.2545 2.27
81a -10.0805 95a -2.2545 7.12
83a -9.8662 95a -2.2545 16.75
85a -9.3797 95a -2.2545 1.49
87a -8.7132 96a -1.2203 11.97
88a -8.5933 96a -1.2203 1.42

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -12.0335 94a -3.5283 2.75
75a -11.5958 94a -3.5283 7.15
76a -11.3329 94a -3.5283 67.77
76a -11.3329 95a -2.2545 1.03
77a -10.8995 94a -3.5283 3.12
79a -10.6534 94a -3.5283 1.96
83a -9.8662 95a -2.2545 1.28

43 singlet∆E (eV): 6.82Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -12.1310 94a -3.5283 1.16
73a -11.8227 94a -3.5283 1.04
74a -11.7801 94a -3.5283 18.37
75a -11.5958 94a -3.5283 42.18
76a -11.3329 94a -3.5283 4.53
77a -10.8995 94a -3.5283 1.91
78a -10.7743 94a -3.5283 1.42
86a -9.1704 96a -1.2203 1.23
88a -8.5933 97a -0.7994 1.66
89a -8.5487 97a -0.7994 1.39

44 singlet∆E (eV): 6.84Osc. strength : 2.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.7801 94a -3.5283 2.12
75a -11.5958 94a -3.5283 6.34
84a -9.7375 95a -2.2545 2.35
86a -9.1704 97a -0.7994 1.23
87a -8.7132 97a -0.7994 1.63
88a -8.5933 96a -1.2203 1.93
88a -8.5933 97a -0.7994 7.19
89a -8.5487 97a -0.7994 3.82
90a -8.3771 97a -0.7994 48.71
91a -7.7769 98a -0.6277 4.36

45 singlet∆E (eV): 6.87Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -11.8227 94a -3.5283 1.72
81a -10.0805 95a -2.2545 8.13
82a -9.9569 95a -2.2545 40.31
83a -9.8662 94a -3.5283 1.32
83a -9.8662 95a -2.2545 31.04
86a -9.1704 96a -1.2203 1.07
90a -8.3771 97a -0.7994 1.61
92a -7.6269 99a 0.0281 2.03

46 singlet∆E (eV): 6.89Osc. strength : 3.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.7801 94a -3.5283 1.62
76a -11.3329 94a -3.5283 1.3
82a -9.9569 95a -2.2545 3.84
84a -9.7375 95a -2.2545 1.74
87a -8.7132 97a -0.7994 5.14
89a -8.5487 97a -0.7994 2.36
90a -8.3771 97a -0.7994 13.8
90a -8.3771 98a -0.6277 1.29
91a -7.7769 98a -0.6277 5.81
92a -7.6269 97a -0.7994 2.42

47 singlet∆E (eV): 6.91Osc. strength : 9.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.8995 94a -3.5283 1.62
79a -10.6534 94a -3.5283 1.3
80a -10.2249 95a -2.2545 1.31
81a -10.0805 95a -2.2545 1.16
83a -9.8662 95a -2.2545 1.38
84a -9.7375 95a -2.2545 9.68
87a -8.7132 97a -0.7994 1.74
88a -8.5933 96a -1.2203 1.06
89a -8.5487 97a -0.7994 1.84
90a -8.3771 97a -0.7994 6.41

48 singlet∆E (eV): 6.95Osc. strength : 5.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.7801 94a -3.5283 3.56
80a -10.2249 95a -2.2545 1.62
81a -10.0805 95a -2.2545 10.43
82a -9.9569 95a -2.2545 9.62
83a -9.8662 95a -2.2545 4.65
84a -9.7375 95a -2.2545 7.43
86a -9.1704 96a -1.2203 4.27
87a -8.7132 97a -0.7994 1.98
88a -8.5933 97a -0.7994 8.29
88a -8.5933 98a -0.6277 1.92

49 singlet∆E (eV): 6.97Osc. strength : 2.78E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.6534 94a -3.5283 1.19
82a -9.9569 95a -2.2545 1.91
83a -9.8662 95a -2.2545 1.83
84a -9.7375 95a -2.2545 36.82
87a -8.7132 97a -0.7994 1.42
88a -8.5933 97a -0.7994 3.01
88a -8.5933 98a -0.6277 1.58
89a -8.5487 97a -0.7994 4.09
89a -8.5487 98a -0.6277 1.21
90a -8.3771 97a -0.7994 9.37

50 singlet∆E (eV): 7.00Osc. strength : 5.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.0805 95a -2.2545 5.23
82a -9.9569 95a -2.2545 3.89
84a -9.7375 95a -2.2545 2.73
86a -9.1704 96a -1.2203 4.06
86a -9.1704 97a -0.7994 1.57
87a -8.7132 96a -1.2203 1.12
87a -8.7132 97a -0.7994 2.38
88a -8.5933 97a -0.7994 11.31
88a -8.5933 98a -0.6277 2.29
89a -8.5487 97a -0.7994 16.13

51 singlet∆E (eV): 7.03Osc. strength : 2.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3329 94a -3.5283 1.88
81a -10.0805 95a -2.2545 6.84
84a -9.7375 95a -2.2545 1.85
87a -8.7132 96a -1.2203 1.73
88a -8.5933 98a -0.6277 2.61
88a -8.5933 99a 0.0281 3.34
88a -8.5933 100a 0.5133 2.74
89a -8.5487 96a -1.2203 3.36
89a -8.5487 97a -0.7994 4.03
89a -8.5487 98a -0.6277 1.65

52 singlet∆E (eV): 7.05Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3329 94a -3.5283 1.08
81a -10.0805 95a -2.2545 2
88a -8.5933 97a -0.7994 2.92
88a -8.5933 99a 0.0281 2.26
88a -8.5933 100a 0.5133 1.8
89a -8.5487 96a -1.2203 2.12
89a -8.5487 99a 0.0281 2.07
89a -8.5487 100a 0.5133 1.32
90a -8.3771 98a -0.6277 12.26
90a -8.3771 100a 0.5133 1.6

53 singlet∆E (eV): 7.07Osc. strength : 8.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.7801 94a -3.5283 1.56
80a -10.2249 95a -2.2545 2.59
81a -10.0805 95a -2.2545 4.05
82a -9.9569 95a -2.2545 2.43
84a -9.7375 95a -2.2545 1.09
87a -8.7132 96a -1.2203 2.68
87a -8.7132 98a -0.6277 2.75
88a -8.5933 96a -1.2203 3.64
88a -8.5933 97a -0.7994 8.87
88a -8.5933 99a 0.0281 5.33

54 singlet∆E (eV): 7.10Osc. strength : 4.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.7801 94a -3.5283 4
75a -11.5958 94a -3.5283 1.11
80a -10.2249 95a -2.2545 2.63
81a -10.0805 95a -2.2545 6.48
82a -9.9569 95a -2.2545 4.3
84a -9.7375 95a -2.2545 4.1
87a -8.7132 98a -0.6277 3.96
88a -8.5933 96a -1.2203 1.12
88a -8.5933 98a -0.6277 3.12
88a -8.5933 99a 0.0281 1.22

55 singlet∆E (eV): 7.12Osc. strength : 8.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -11.8227 94a -3.5283 1.94
74a -11.7801 94a -3.5283 2.12
75a -11.5958 94a -3.5283 3.1
81a -10.0805 95a -2.2545 22.22
86a -9.1704 95a -2.2545 3.35
86a -9.1704 96a -1.2203 34.56
86a -9.1704 99a 0.0281 1.2
88a -8.5933 101a 0.6746 2.04
89a -8.5487 101a 0.6746 1.18
90a -8.3771 98a -0.6277 2.75

56 singlet∆E (eV): 7.17Osc. strength : 7.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.1764 94a -3.5283 1.6
71a -12.1310 94a -3.5283 1.42
73a -11.8227 94a -3.5283 12.3
74a -11.7801 94a -3.5283 3.7
81a -10.0805 95a -2.2545 1.41
86a -9.1704 98a -0.6277 1.74
87a -8.7132 98a -0.6277 1.71
88a -8.5933 98a -0.6277 12.99
89a -8.5487 98a -0.6277 18.12
91a -7.7769 99a 0.0281 31.58

57 singlet∆E (eV): 7.19Osc. strength : 1.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.1764 94a -3.5283 1.43
71a -12.1310 94a -3.5283 1.32
73a -11.8227 94a -3.5283 11.81
74a -11.7801 94a -3.5283 22.48
75a -11.5958 94a -3.5283 8.76
77a -10.8995 95a -2.2545 2.58
78a -10.7743 95a -2.2545 1.19
80a -10.2249 95a -2.2545 5.68
81a -10.0805 95a -2.2545 5.05
86a -9.1704 96a -1.2203 8.54

58 singlet∆E (eV): 7.20Osc. strength : 3.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -11.8227 94a -3.5283 1.47
79a -10.6534 95a -2.2545 1.12
80a -10.2249 95a -2.2545 36.27
81a -10.0805 95a -2.2545 2.88
85a -9.3797 96a -1.2203 1.04
86a -9.1704 96a -1.2203 3.63
87a -8.7132 96a -1.2203 1.34
87a -8.7132 98a -0.6277 3.85
88a -8.5933 97a -0.7994 4.58
88a -8.5933 98a -0.6277 1.33

59 singlet∆E (eV): 7.21Osc. strength : 7.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.2249 95a -2.2545 4.08
87a -8.7132 97a -0.7994 55.36
88a -8.5933 97a -0.7994 6.81
89a -8.5487 97a -0.7994 3.05
90a -8.3771 97a -0.7994 7.33
91a -7.7769 98a -0.6277 1.23
91a -7.7769 99a 0.0281 2.08
92a -7.6269 99a 0.0281 1.33
93a -6.8654 103a 1.0477 1.81
93a -6.8654 104a 1.1099 7.51

60 singlet∆E (eV): 7.22Osc. strength : 1.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -11.8227 94a -3.5283 2.43
80a -10.2249 95a -2.2545 5.11
86a -9.1704 96a -1.2203 1.13
87a -8.7132 97a -0.7994 11.3
91a -7.7769 99a 0.0281 1.65
93a -6.8654 102a 0.9144 1.14
93a -6.8654 104a 1.1099 57.54
93a -6.8654 105a 1.3998 1.65
93a -6.8654 106a 1.5281 1.17
93a -6.8654 107a 1.5946 4.18

61 singlet∆E (eV): 7.26Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -12.1310 94a -3.5283 1.7
73a -11.8227 94a -3.5283 4.4
74a -11.7801 94a -3.5283 9.93
75a -11.5958 94a -3.5283 11.51
86a -9.1704 96a -1.2203 13.35
88a -8.5933 97a -0.7994 4.01
89a -8.5487 97a -0.7994 5.27
90a -8.3771 100a 0.5133 2.58
92a -7.6269 100a 0.5133 1.05
92a -7.6269 101a 0.6746 27.37

62 singlet∆E (eV): 7.28Osc. strength : 3.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -12.1310 94a -3.5283 1.77
73a -11.8227 94a -3.5283 14.18
74a -11.7801 94a -3.5283 4.15
75a -11.5958 94a -3.5283 2.7
79a -10.6534 95a -2.2545 2.83
80a -10.2249 95a -2.2545 5.82
84a -9.7375 95a -2.2545 1.27
85a -9.3797 96a -1.2203 19.25
86a -9.1704 96a -1.2203 1.66
87a -8.7132 97a -0.7994 1.15

63 singlet∆E (eV): 7.30Osc. strength : 4.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -12.1310 94a -3.5283 1.46
73a -11.8227 94a -3.5283 4.59
85a -9.3797 96a -1.2203 15.97
87a -8.7132 97a -0.7994 3.39
87a -8.7132 98a -0.6277 3.64
88a -8.5933 97a -0.7994 15.75
88a -8.5933 99a 0.0281 1.42
89a -8.5487 97a -0.7994 12.32
89a -8.5487 100a 0.5133 4.04
90a -8.3771 100a 0.5133 1.5

64 singlet∆E (eV): 7.32Osc. strength : 4.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -11.8227 94a -3.5283 1.3
74a -11.7801 94a -3.5283 4.98
75a -11.5958 94a -3.5283 5.17
79a -10.6534 95a -2.2545 2.26
85a -9.3797 96a -1.2203 8.59
88a -8.5933 97a -0.7994 10.19
88a -8.5933 99a 0.0281 1.28
88a -8.5933 100a 0.5133 1.56
89a -8.5487 97a -0.7994 13.48
89a -8.5487 98a -0.6277 1.27

65 singlet∆E (eV): 7.34Osc. strength : 1.22E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -11.8227 94a -3.5283 1.84
80a -10.2249 95a -2.2545 7.26
82a -9.9569 96a -1.2203 1.09
85a -9.3797 96a -1.2203 20.8
87a -8.7132 97a -0.7994 1.87
87a -8.7132 98a -0.6277 16.86
87a -8.7132 100a 0.5133 3.23
88a -8.5933 98a -0.6277 1.41
89a -8.5487 100a 0.5133 1.13
90a -8.3771 96a -1.2203 1.51

66 singlet∆E (eV): 7.36Osc. strength : 3.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -12.1310 94a -3.5283 1.95
72a -12.0335 94a -3.5283 2.54
79a -10.6534 95a -2.2545 2.08
80a -10.2249 95a -2.2545 5.26
85a -9.3797 96a -1.2203 10.6
87a -8.7132 98a -0.6277 2.8
88a -8.5933 97a -0.7994 4.65
88a -8.5933 98a -0.6277 2.87
89a -8.5487 97a -0.7994 4
89a -8.5487 98a -0.6277 1.28

67 singlet∆E (eV): 7.43Osc. strength : 1.63E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3329 95a -2.2545 1.75
78a -10.7743 95a -2.2545 1.82
79a -10.6534 95a -2.2545 21.22
80a -10.2249 95a -2.2545 1.49
87a -8.7132 97a -0.7994 1.29
87a -8.7132 98a -0.6277 8.92
88a -8.5933 98a -0.6277 2.45
89a -8.5487 98a -0.6277 5.2
89a -8.5487 99a 0.0281 1.06
91a -7.7769 98a -0.6277 4.41

68 singlet∆E (eV): 7.43Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -12.1310 94a -3.5283 1.01
72a -12.0335 94a -3.5283 1.23
87a -8.7132 98a -0.6277 17.94
87a -8.7132 100a 0.5133 2.01
88a -8.5933 98a -0.6277 35.74
89a -8.5487 98a -0.6277 10.62
89a -8.5487 100a 0.5133 2.08
90a -8.3771 98a -0.6277 6.89
90a -8.3771 99a 0.0281 5.5
90a -8.3771 100a 0.5133 5.44

69 singlet∆E (eV): 7.45Osc. strength : 3.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.8995 95a -2.2545 1.19
78a -10.7743 95a -2.2545 1.5
79a -10.6534 95a -2.2545 1.21
87a -8.7132 98a -0.6277 16.21
88a -8.5933 98a -0.6277 14.25
89a -8.5487 98a -0.6277 27.3
90a -8.3771 99a 0.0281 2.13
90a -8.3771 100a 0.5133 5.13
92a -7.6269 100a 0.5133 1.04
93a -6.8654 104a 1.1099 2.8

70 singlet∆E (eV): 7.47Osc. strength : 3.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.1764 94a -3.5283 1.11
72a -12.0335 94a -3.5283 6.05
76a -11.3329 95a -2.2545 2.53
78a -10.7743 95a -2.2545 1.55
79a -10.6534 95a -2.2545 7.13
89a -8.5487 98a -0.6277 2.68
90a -8.3771 99a 0.0281 5.22
90a -8.3771 100a 0.5133 1.09
91a -7.7769 97a -0.7994 1.23
91a -7.7769 100a 0.5133 3.17

71 singlet∆E (eV): 7.48Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -12.0335 94a -3.5283 1.6
76a -11.3329 95a -2.2545 1.25
79a -10.6534 95a -2.2545 5.56
86a -9.1704 96a -1.2203 1.04
88a -8.5933 101a 0.6746 1.16
90a -8.3771 99a 0.0281 2.31
91a -7.7769 100a 0.5133 4.55
91a -7.7769 101a 0.6746 48.77
91a -7.7769 103a 1.0477 2.19
91a -7.7769 105a 1.3998 1.56

72 singlet∆E (eV): 7.49Osc. strength : 2.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.1764 94a -3.5283 7.19
71a -12.1310 94a -3.5283 1.72
72a -12.0335 94a -3.5283 7.45
73a -11.8227 94a -3.5283 5.48
78a -10.7743 95a -2.2545 1.4
79a -10.6534 95a -2.2545 3.13
81a -10.0805 97a -0.7994 6.99
82a -9.9569 97a -0.7994 1.98
83a -9.8662 96a -1.2203 1.25
83a -9.8662 97a -0.7994 1.71

73 singlet∆E (eV): 7.51Osc. strength : 3.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.1764 94a -3.5283 4.6
71a -12.1310 94a -3.5283 3.18
72a -12.0335 94a -3.5283 9.11
74a -11.7801 94a -3.5283 1.14
77a -10.8995 95a -2.2545 4.23
78a -10.7743 95a -2.2545 8.97
79a -10.6534 95a -2.2545 10.39
81a -10.0805 97a -0.7994 1.87
86a -9.1704 97a -0.7994 9.17
90a -8.3771 99a 0.0281 1.56

74 singlet∆E (eV): 7.52Osc. strength : 5.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.1764 94a -3.5283 2.53
72a -12.0335 94a -3.5283 10.18
86a -9.1704 96a -1.2203 1.25
86a -9.1704 97a -0.7994 5.92
87a -8.7132 98a -0.6277 1.08
87a -8.7132 99a 0.0281 1.56
90a -8.3771 99a 0.0281 14.46
90a -8.3771 100a 0.5133 1.32
91a -7.7769 98a -0.6277 2.82
92a -7.6269 97a -0.7994 1.36

75 singlet∆E (eV): 7.53Osc. strength : 3.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.1764 94a -3.5283 1.71
72a -12.0335 94a -3.5283 4.11
73a -11.8227 94a -3.5283 5.35
77a -10.8995 95a -2.2545 7.75
78a -10.7743 95a -2.2545 26.15
80a -10.2249 95a -2.2545 1.89
81a -10.0805 95a -2.2545 1.02
81a -10.0805 98a -0.6277 1.09
86a -9.1704 96a -1.2203 1.63
86a -9.1704 97a -0.7994 6.25

76 singlet∆E (eV): 7.56Osc. strength : 1.06E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.1764 94a -3.5283 3.91
73a -11.8227 94a -3.5283 4.1
79a -10.6534 95a -2.2545 15.17
85a -9.3797 96a -1.2203 1.4
88a -8.5933 101a 0.6746 3.07
89a -8.5487 101a 0.6746 2.23
90a -8.3771 99a 0.0281 14.85
90a -8.3771 100a 0.5133 5.54
91a -7.7769 98a -0.6277 4.75
91a -7.7769 101a 0.6746 1.14

77 singlet∆E (eV): 7.58Osc. strength : 1.52E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -12.1310 94a -3.5283 1.51
72a -12.0335 94a -3.5283 2.78
73a -11.8227 94a -3.5283 5.37
81a -10.0805 97a -0.7994 2.98
86a -9.1704 97a -0.7994 11.03
88a -8.5933 101a 0.6746 1.8
89a -8.5487 101a 0.6746 1.75
90a -8.3771 99a 0.0281 16.52
90a -8.3771 100a 0.5133 3.7
91a -7.7769 98a -0.6277 6.02

78 singlet∆E (eV): 7.61Osc. strength : 6.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.1764 94a -3.5283 1.82
71a -12.1310 94a -3.5283 5.18
72a -12.0335 94a -3.5283 18.85
73a -11.8227 94a -3.5283 1.04
74a -11.7801 94a -3.5283 1.26
76a -11.3329 94a -3.5283 1.28
76a -11.3329 95a -2.2545 1.6
78a -10.7743 95a -2.2545 4.02
79a -10.6534 95a -2.2545 1.76
83a -9.8662 96a -1.2203 2.39

79 singlet∆E (eV): 7.65Osc. strength : 8.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.7743 95a -2.2545 1.19
80a -10.2249 97a -0.7994 18.97
81a -10.0805 95a -2.2545 1.15
81a -10.0805 96a -1.2203 1.95
81a -10.0805 97a -0.7994 8.74
81a -10.0805 98a -0.6277 13.09
82a -9.9569 97a -0.7994 13.16
83a -9.8662 97a -0.7994 2.36
85a -9.3797 97a -0.7994 2.09
86a -9.1704 98a -0.6277 19.69

80 singlet∆E (eV): 7.66Osc. strength : 1.57E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.1764 94a -3.5283 5.12
71a -12.1310 94a -3.5283 10.65
72a -12.0335 94a -3.5283 6.85
73a -11.8227 94a -3.5283 3.05
78a -10.7743 95a -2.2545 7.06
86a -9.1704 98a -0.6277 1.12
87a -8.7132 98a -0.6277 1.57
90a -8.3771 100a 0.5133 2.75
91a -7.7769 97a -0.7994 2.59
91a -7.7769 98a -0.6277 3.85

81 singlet∆E (eV): 7.67Osc. strength : 1.32E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -12.4894 94a -3.5283 1.3
70a -12.1764 94a -3.5283 2.46
71a -12.1310 94a -3.5283 2.54
77a -10.8995 95a -2.2545 7.31
79a -10.6534 95a -2.2545 1.41
80a -10.2249 97a -0.7994 1.06
81a -10.0805 97a -0.7994 1.45
82a -9.9569 96a -1.2203 4.9
83a -9.8662 96a -1.2203 15.6
84a -9.7375 96a -1.2203 1.81

82 singlet∆E (eV): 7.69Osc. strength : 5.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -12.4894 94a -3.5283 3.52
70a -12.1764 94a -3.5283 3.38
71a -12.1310 94a -3.5283 3.05
72a -12.0335 94a -3.5283 1.16
77a -10.8995 95a -2.2545 4.87
80a -10.2249 97a -0.7994 6.42
81a -10.0805 97a -0.7994 8.27
81a -10.0805 98a -0.6277 1.05
82a -9.9569 97a -0.7994 3.47
84a -9.7375 96a -1.2203 1.2

83 singlet∆E (eV): 7.70Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -12.1310 94a -3.5283 3.78
78a -10.7743 95a -2.2545 2.81
80a -10.2249 97a -0.7994 4.02
81a -10.0805 97a -0.7994 4.34
81a -10.0805 98a -0.6277 3.83
82a -9.9569 96a -1.2203 1.32
82a -9.9569 97a -0.7994 2.56
83a -9.8662 96a -1.2203 4.38
86a -9.1704 98a -0.6277 12.47
88a -8.5933 101a 0.6746 1.1

84 singlet∆E (eV): 7.70Osc. strength : 1.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.8995 95a -2.2545 5.56
80a -10.2249 97a -0.7994 3.52
81a -10.0805 97a -0.7994 1.6
81a -10.0805 98a -0.6277 2.08
82a -9.9569 97a -0.7994 3.4
85a -9.3797 97a -0.7994 1.16
86a -9.1704 98a -0.6277 10.64
88a -8.5933 99a 0.0281 1.44
88a -8.5933 101a 0.6746 1.28
91a -7.7769 100a 0.5133 30.39

85 singlet∆E (eV): 7.74Osc. strength : 4.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -12.4894 94a -3.5283 4.95
71a -12.1310 94a -3.5283 1.3
72a -12.0335 94a -3.5283 5.09
77a -10.8995 95a -2.2545 10.48
83a -9.8662 96a -1.2203 13.72
84a -9.7375 96a -1.2203 1.57
86a -9.1704 98a -0.6277 1.83
86a -9.1704 101a 0.6746 1.73
87a -8.7132 99a 0.0281 1.61
88a -8.5933 99a 0.0281 8.31

86 singlet∆E (eV): 7.76Osc. strength : 3.66E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.1764 94a -3.5283 2.54
78a -10.7743 95a -2.2545 7.69
80a -10.2249 98a -0.6277 1.17
81a -10.0805 97a -0.7994 1.12
81a -10.0805 98a -0.6277 1.02
82a -9.9569 96a -1.2203 6.89
83a -9.8662 96a -1.2203 11.15
84a -9.7375 96a -1.2203 2.13
86a -9.1704 98a -0.6277 2.1
87a -8.7132 99a 0.0281 2.1

87 singlet∆E (eV): 7.80Osc. strength : 4.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3329 95a -2.2545 2.14
77a -10.8995 95a -2.2545 18.6
78a -10.7743 95a -2.2545 10.06
82a -9.9569 96a -1.2203 6.67
83a -9.8662 96a -1.2203 1.27
84a -9.7375 96a -1.2203 2.71
86a -9.1704 101a 0.6746 1.28
88a -8.5933 99a 0.0281 3.88
88a -8.5933 101a 0.6746 2.43
89a -8.5487 99a 0.0281 6.27

88 singlet∆E (eV): 7.81Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.1764 94a -3.5283 2.22
80a -10.2249 96a -1.2203 1.67
80a -10.2249 98a -0.6277 3.05
81a -10.0805 98a -0.6277 2.75
82a -9.9569 96a -1.2203 39.42
83a -9.8662 96a -1.2203 10.17
84a -9.7375 96a -1.2203 2.18
87a -8.7132 100a 0.5133 1.79
88a -8.5933 101a 0.6746 1.23
89a -8.5487 99a 0.0281 2.63

89 singlet∆E (eV): 7.81Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -12.1310 94a -3.5283 1.17
77a -10.8995 95a -2.2545 7.01
78a -10.7743 95a -2.2545 2.93
81a -10.0805 97a -0.7994 4.04
82a -9.9569 96a -1.2203 1.64
83a -9.8662 96a -1.2203 4.61
86a -9.1704 96a -1.2203 1.5
88a -8.5933 99a 0.0281 10.47
88a -8.5933 101a 0.6746 2.56
89a -8.5487 99a 0.0281 8.5

90 singlet∆E (eV): 7.84Osc. strength : 3.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -12.4894 94a -3.5283 5.2
69a -12.3314 94a -3.5283 1.12
70a -12.1764 94a -3.5283 2.38
71a -12.1310 94a -3.5283 2.46
80a -10.2249 96a -1.2203 3.62
80a -10.2249 98a -0.6277 20.55
81a -10.0805 96a -1.2203 1.07
81a -10.0805 97a -0.7994 1.1
81a -10.0805 98a -0.6277 12.63
82a -9.9569 96a -1.2203 1.11

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -12.9567 94a -3.5283 1.14
68a -12.4894 94a -3.5283 26.84
69a -12.3314 94a -3.5283 1.76
70a -12.1764 94a -3.5283 3.3
71a -12.1310 94a -3.5283 14.79
74a -11.7801 94a -3.5283 1.3
77a -10.8995 95a -2.2545 2.07
78a -10.7743 95a -2.2545 1.19
80a -10.2249 98a -0.6277 4.69
81a -10.0805 98a -0.6277 4.49

92 singlet∆E (eV): 7.86Osc. strength : 2.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -12.4894 94a -3.5283 2.04
70a -12.1764 94a -3.5283 1.94
71a -12.1310 94a -3.5283 3.1
83a -9.8662 96a -1.2203 1.35
87a -8.7132 99a 0.0281 2.5
88a -8.5933 101a 0.6746 1.42
91a -7.7769 103a 1.0477 2.23
93a -6.8654 105a 1.3998 3.7
93a -6.8654 108a 1.9446 59.13

93 singlet∆E (eV): 7.87Osc. strength : 8.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.0805 97a -0.7994 7.57
83a -9.8662 97a -0.7994 1.14
84a -9.7375 96a -1.2203 1.98
85a -9.3797 97a -0.7994 1.03
86a -9.1704 97a -0.7994 4.88
87a -8.7132 99a 0.0281 50.06
88a -8.5933 99a 0.0281 5.63
88a -8.5933 100a 0.5133 1.29
89a -8.5487 100a 0.5133 1.07
90a -8.3771 100a 0.5133 1.55

94 singlet∆E (eV): 7.90Osc. strength : 8.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.7743 97a -0.7994 1.6
80a -10.2249 98a -0.6277 1.16
81a -10.0805 97a -0.7994 14.58
81a -10.0805 98a -0.6277 1.47
82a -9.9569 97a -0.7994 4.97
83a -9.8662 97a -0.7994 4.86
85a -9.3797 97a -0.7994 1.03
86a -9.1704 97a -0.7994 10.22
87a -8.7132 99a 0.0281 8.75
88a -8.5933 100a 0.5133 2.42

95 singlet∆E (eV): 7.90Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.0805 97a -0.7994 9.17
82a -9.9569 97a -0.7994 1.43
83a -9.8662 97a -0.7994 1.88
86a -9.1704 97a -0.7994 5.54
89a -8.5487 99a 0.0281 1.74
91a -7.7769 100a 0.5133 2.43
91a -7.7769 101a 0.6746 4.39
91a -7.7769 102a 0.9144 12.34
91a -7.7769 103a 1.0477 32.22
91a -7.7769 106a 1.5281 4.96

96 singlet∆E (eV): 7.91Osc. strength : 5.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -12.9567 94a -3.5283 1.79
68a -12.4894 94a -3.5283 18.62
69a -12.3314 94a -3.5283 2.92
70a -12.1764 94a -3.5283 23.68
71a -12.1310 94a -3.5283 10.79
72a -12.0335 94a -3.5283 2.66
77a -10.8995 95a -2.2545 3.16
78a -10.7743 95a -2.2545 1.9
82a -9.9569 96a -1.2203 1.16
84a -9.7375 96a -1.2203 5

97 singlet∆E (eV): 7.92Osc. strength : 2.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -12.4894 94a -3.5283 2.57
81a -10.0805 96a -1.2203 4.61
82a -9.9569 96a -1.2203 4.61
83a -9.8662 96a -1.2203 4.19
85a -9.3797 97a -0.7994 2.17
86a -9.1704 98a -0.6277 1.35
87a -8.7132 99a 0.0281 14.54
88a -8.5933 99a 0.0281 12.76
88a -8.5933 100a 0.5133 11.76
89a -8.5487 99a 0.0281 6.9

98 singlet∆E (eV): 7.96Osc. strength : 2.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -12.4894 94a -3.5283 1.94
70a -12.1764 94a -3.5283 3.04
71a -12.1310 94a -3.5283 3.56
80a -10.2249 96a -1.2203 5.37
81a -10.0805 96a -1.2203 13.23
84a -9.7375 96a -1.2203 9.93
86a -9.1704 98a -0.6277 2.55
88a -8.5933 99a 0.0281 2.94
88a -8.5933 100a 0.5133 1.73
92a -7.6269 102a 0.9144 19.47

99 singlet∆E (eV): 7.98Osc. strength : 2.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -12.4894 94a -3.5283 1.2
70a -12.1764 94a -3.5283 2.65
79a -10.6534 95a -2.2545 2.14
80a -10.2249 96a -1.2203 3.27
81a -10.0805 96a -1.2203 5.1
82a -9.9569 96a -1.2203 2.76
83a -9.8662 96a -1.2203 4.83
84a -9.7375 96a -1.2203 51.98
85a -9.3797 97a -0.7994 7.58
92a -7.6269 102a 0.9144 2.82

100 singlet∆E (eV): 7.99Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.7743 96a -1.2203 1.01
80a -10.2249 96a -1.2203 6.56
81a -10.0805 96a -1.2203 19.89
81a -10.0805 97a -0.7994 1.14
82a -9.9569 98a -0.6277 1.98
83a -9.8662 96a -1.2203 1.12
83a -9.8662 98a -0.6277 1.42
86a -9.1704 98a -0.6277 4.64
88a -8.5933 99a 0.0281 3.31
88a -8.5933 101a 0.6746 1.61

Final results

Total Energy -1294.99700109 Eh
Final Single Point Energy -1294.89103391
Nuclear Repulsion 2365.44358815 Eh

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