GENERAL INFO

Title: /Conformers_of_2_and_3/Orca 2_Open_3_UV
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321335
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 C2 1.341311
O1 H14 0.964921
C2 O3 1.200920
C2 C9 1.485466
C4 H19 1.087354
C4 C20 1.343678
C4 C5 1.458859
C5 C6 1.395844
C5 C10 1.393507
C6 C7 1.381123
C6 H11 1.082671
C7 C8 1.389129
C7 H12 1.082442
C8 C15 1.493116
C8 C9 1.396282
C9 C10 1.388604
C10 H13 1.082199
C15 O16 1.199820
C15 O17 1.336143
O17 H18 0.965473
C20 C23 1.483935
C20 C21 1.457787
C21 C22 1.479548
C21 C24 1.355261
C22 O33 1.191833
C22 O31 1.381498
C23 O31 1.371995
C23 O32 1.189387
C24 C25 1.443815
C24 H34 1.084665
C25 C26 1.405761
C25 C28 1.402647
C26 C27 1.380555
C26 H35 1.084434
C27 H36 1.082623
C27 C30 1.387830
C28 C29 1.381998
C28 H39 1.078954
C29 H38 1.082957
C29 C30 1.389099
C30 H37 1.083206

Total SCF energy

Value Units
Total Energy -1295.00998866 Eh
Nuclear Repulsion 2265.34317820 Eh
Electronic Energy -3560.35316686 Eh
One Electron Energy -6268.07762616 Eh
Two Electron Energy 2707.72445930 Eh
Potential Energy -2584.60921464 Eh
Kinetic Energy 1289.59922598 Eh
Virial Ratio 2.00419569

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.81858 -2.50586 0.31273
y 1.31611 -2.61608 -1.29997
z -12.14717 11.18574 -0.96143
μ [Debye] 4.18593

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 -47.591415 0.00 0 0.0000
1 singlet -47.470094 3.30 26627 375.566 4.81E-01 5.83E-01 1.92 -1.38 2.44
2 singlet -47.446898 3.93 31718 315.286 1.77E-03 1.05E-02 7.42E-03 -1.34E-01 1.35E-01
3 singlet -47.445730 3.96 31974 312.758 5.92E-03 1.12E-01 -2.11E-01 -6.19E-02 2.47E-01
4 singlet -47.439491 4.13 33343 299.914 6.76E-02 1.82E-01 1.42E-01 -7.83E-01 8.17E-01
5 singlet -47.437385 4.19 33806 295.812 1.41E-02 -1.29E-02 3.42E-01 -1.42E-01 3.71E-01
6 singlet -47.427941 4.45 35878 278.724 5.73E-02 -1.15E-01 7.15E-01 -2.31E-02 7.25E-01
7 singlet -47.426100 4.50 36282 275.620 1.38E-01 -3.48E-01 8.02E-01 6.97E-01 1.11
8 singlet -47.425330 4.52 36451 274.341 3.46E-01 2.39E-01 -3.03E-02 -1.75 1.76
9 singlet -47.416562 4.76 38376 260.585 2.96E-03 6.02E-02 3.29E-03 -1.47E-01 1.59E-01
10 singlet -47.414483 4.81 38832 257.522 2.51E-01 4.17E-01 -8.56E-01 -1.10 1.45
11 singlet -47.410536 4.92 39698 251.904 1.05E-02 -1.26E-01 1.18E-01 2.40E-01 2.96E-01
12 singlet -47.409069 4.96 40020 249.877 5.76E-03 4.06E-03 2.10E-01 -5.57E-02 2.17E-01
13 singlet -47.406699 5.03 40540 246.670 1.49E-02 8.08E-03 1.28E-01 3.24E-01 3.48E-01
14 singlet -47.403864 5.10 41163 242.942 1.61E-02 1.18E-01 2.83E-01 1.86E-01 3.59E-01
15 singlet -47.399616 5.22 42095 237.562 9.34E-03 -9.25E-02 2.53E-01 4.34E-03 2.70E-01
16 singlet -47.396214 5.31 42841 233.421 2.18E-02 7.64E-02 3.91E-01 9.04E-02 4.09E-01
17 singlet -47.392863 5.40 43577 229.481 1.03E-03 9.02E-03 -7.41E-02 4.70E-02 8.82E-02
18 singlet -47.392217 5.42 43719 228.737 8.15E-03 -6.89E-02 2.31E-01 5.55E-02 2.47E-01
19 singlet -47.390134 5.48 44176 226.370 4.30E-02 -2.61E-02 -6.92E-02 5.61E-01 5.66E-01
20 singlet -47.388626 5.52 44507 224.687 1.85E-02 1.06E-01 -2.76E-01 -2.22E-01 3.70E-01
21 singlet -47.387326 5.55 44792 223.256 2.52E-02 -2.21E-01 2.88E-01 2.31E-01 4.30E-01
22 singlet -47.384030 5.64 45516 219.707 2.59E-02 1.99E-01 -3.32E-01 -1.93E-01 4.33E-01
23 singlet -47.382121 5.70 45935 217.703 6.87E-02 -3.78E-01 4.36E-01 -3.98E-01 7.02E-01
24 singlet -47.380673 5.73 46252 216.207 1.25E-02 -1.37E-02 1.57E-01 2.53E-01 2.98E-01
25 singlet -47.379618 5.76 46484 215.131 4.77E-03 -3.07E-02 -7.93E-02 1.63E-01 1.83E-01
26 singlet -47.379002 5.78 46619 214.507 2.54E-03 -5.68E-02 -4.78E-02 -1.11E-01 1.33E-01
27 singlet -47.375699 5.87 47344 211.222 1.33E-01 2.92E-01 -9.15E-01 -7.69E-02 9.63E-01
28 singlet -47.372526 5.96 48040 208.160 5.97E-03 7.77E-02 -7.55E-03 -1.86E-01 2.02E-01
29 singlet -47.369974 6.03 48600 205.762 1.05E-01 3.44E-01 -7.20E-01 -2.78E-01 8.46E-01
30 singlet -47.369102 6.05 48792 204.955 1.96E-02 1.23E-01 3.11E-01 -1.43E-01 3.64E-01
31 singlet -47.365178 6.16 49653 201.399 6.99E-02 2.79E-01 -6.20E-01 1.50E-02 6.81E-01
32 singlet -47.363818 6.19 49952 200.196 8.09E-03 7.24E-02 -4.99E-02 2.13E-01 2.30E-01
33 singlet -47.362760 6.22 50184 199.270 7.88E-04 -5.58E-02 2.72E-02 3.61E-02 7.19E-02
34 singlet -47.361800 6.25 50394 198.437 7.82E-03 1.52E-01 -1.36E-02 1.66E-01 2.26E-01
35 singlet -47.360530 6.28 50673 197.345 1.44E-02 -1.60E-01 2.57E-01 3.60E-02 3.05E-01
36 singlet -47.359598 6.31 50878 196.552 1.94E-02 2.01E-01 -2.45E-01 -1.58E-01 3.54E-01
37 singlet -47.355968 6.41 51674 193.522 6.04E-04 4.09E-04 9.53E-03 -6.13E-02 6.20E-02
38 singlet -47.354698 6.44 51953 192.483 8.72E-02 -2.16E-01 7.01E-01 1.14E-01 7.43E-01
39 singlet -47.354486 6.45 52000 192.311 1.39E-01 2.63E-01 -8.62E-01 -2.60E-01 9.38E-01
40 singlet -47.352851 6.49 52359 190.993 1.46E-01 -3.40E-01 6.45E-01 6.25E-01 9.61E-01
41 singlet -47.352099 6.51 52523 190.393 7.17E-02 2.23E-01 -4.74E-01 -4.17E-01 6.70E-01
42 singlet -47.350496 6.56 52875 189.126 5.68E-02 -9.03E-02 3.61E-01 4.64E-01 5.95E-01
43 singlet -47.348747 6.60 53259 187.763 1.34E-02 -8.11E-02 1.25E-02 2.76E-01 2.88E-01
44 singlet -47.344905 6.71 54102 184.836 3.74E-02 1.56E-01 3.36E-01 2.99E-01 4.77E-01
45 singlet -47.342328 6.78 54668 182.924 1.28E-01 -1.38E-01 -5.98E-01 6.29E-01 8.79E-01
46 singlet -47.340626 6.82 55042 181.683 3.98E-02 7.08E-02 2.72E-02 -4.82E-01 4.88E-01
47 singlet -47.340049 6.84 55168 181.266 1.09E-02 8.23E-02 -1.85E-01 1.54E-01 2.55E-01
48 singlet -47.339045 6.87 55389 180.544 4.64E-03 1.18E-01 -1.04E-01 5.20E-02 1.66E-01
49 singlet -47.338694 6.88 55466 180.294 8.94E-02 5.04E-02 -5.21E-01 5.06E-01 7.28E-01
50 singlet -47.337521 6.91 55723 179.461 1.50E-02 2.32E-01 -1.28E-01 1.34E-01 2.98E-01
51 singlet -47.337320 6.91 55767 179.319 6.65E-02 -3.46E-01 3.92E-01 -3.43E-01 6.26E-01
52 singlet -47.336965 6.92 55845 179.068 2.92E-03 -7.00E-02 7.63E-02 8.05E-02 1.31E-01
53 singlet -47.334861 6.98 56307 177.600 5.04E-02 -7.19E-02 3.52E-01 -4.06E-01 5.42E-01
54 singlet -47.333286 7.02 56653 176.516 4.68E-02 8.81E-02 1.72E-01 -4.84E-01 5.22E-01
55 singlet -47.332961 7.03 56724 176.295 1.64E-02 -1.85E-02 -8.75E-02 2.96E-01 3.09E-01
56 singlet -47.332692 7.04 56783 176.111 3.38E-02 4.35E-01 -5.28E-02 6.13E-02 4.42E-01
57 singlet -47.332406 7.05 56846 175.916 2.86E-02 1.83E-01 -1.32E-01 -3.38E-01 4.07E-01
58 singlet -47.331150 7.08 57121 175.068 4.23E-03 -1.03E-01 -9.30E-02 7.10E-02 1.56E-01
59 singlet -47.330049 7.11 57363 174.330 1.62E-02 1.26E-01 2.48E-01 -1.23E-01 3.05E-01
60 singlet -47.329632 7.12 57455 174.052 1.33E-02 -2.60E-01 -7.81E-02 -4.57E-02 2.76E-01
61 singlet -47.328016 7.17 57809 172.984 1.88E-02 4.04E-02 -2.80E-01 1.65E-01 3.27E-01
62 singlet -47.327768 7.17 57864 172.822 1.45E-01 1.48E-01 -3.38E-01 -8.31E-01 9.09E-01
63 singlet -47.326958 7.20 58041 172.292 1.80E-02 4.64E-02 1.07E-01 2.97E-01 3.20E-01
64 singlet -47.324643 7.26 58549 170.798 5.65E-02 -1.29E-01 4.88E-01 -2.49E-01 5.64E-01
65 singlet -47.323016 7.30 58907 169.762 3.32E-02 -2.30E-01 3.42E-01 1.25E-01 4.31E-01
66 singlet -47.321386 7.35 59264 168.737 2.23E-02 2.19E-02 -1.22E-01 -3.29E-01 3.52E-01
67 singlet -47.321106 7.36 59326 168.563 1.55E-02 4.76E-02 -2.86E-01 4.28E-02 2.93E-01
68 singlet -47.319508 7.40 59676 167.572 4.82E-02 5.50E-02 -4.89E-01 -1.53E-01 5.15E-01
69 singlet -47.318333 7.43 59934 166.851 5.15E-03 1.69E-03 -1.10E-01 -1.27E-01 1.68E-01
70 singlet -47.317412 7.46 60137 166.290 4.72E-03 8.59E-02 1.33E-01 2.43E-02 1.60E-01
71 singlet -47.317343 7.46 60152 166.248 9.37E-02 1.70E-01 6.22E-01 -3.10E-01 7.16E-01
72 singlet -47.315844 7.50 60481 165.344 2.42E-01 -1.68E-01 -3.48E-01 1.08 1.14
73 singlet -47.314880 7.52 60692 164.768 1.17E-02 7.42E-03 -1.45E-01 2.05E-01 2.52E-01
74 singlet -47.314270 7.54 60826 164.405 2.17E-02 -1.51E-01 1.40E-01 2.74E-01 3.43E-01
75 singlet -47.313869 7.55 60914 164.167 2.39E-02 -1.49E-01 3.25E-01 3.37E-02 3.59E-01
76 singlet -47.313737 7.56 60943 164.089 1.30E-03 5.70E-03 -3.75E-02 -7.47E-02 8.38E-02
77 singlet -47.313552 7.56 60984 163.980 6.41E-02 2.55E-01 -2.03E-01 -4.89E-01 5.88E-01
78 singlet -47.313073 7.57 61089 163.698 1.89E-02 2.95E-02 -3.18E-01 -8.70E-04 3.19E-01
79 singlet -47.312474 7.59 61220 163.347 5.33E-03 -1.90E-04 -3.85E-02 1.64E-01 1.69E-01
80 singlet -47.311572 7.61 61418 162.820 5.83E-02 2.29E-01 -4.96E-01 -1.14E-01 5.59E-01
81 singlet -47.310577 7.64 61637 162.243 3.13E-02 1.06E-01 -3.33E-01 -2.11E-01 4.08E-01
82 singlet -47.309941 7.66 61776 161.877 1.09E-02 -2.51E-02 -8.70E-02 2.24E-01 2.42E-01
83 singlet -47.309294 7.68 61918 161.505 5.08E-02 4.93E-02 5.17E-01 -1.47E-02 5.20E-01
84 singlet -47.308706 7.69 62047 161.169 4.77E-02 -3.20E-01 3.62E-01 1.39E-01 5.03E-01
85 singlet -47.308418 7.70 62110 161.005 9.75E-02 3.85E-01 -1.81E-01 5.79E-01 7.18E-01
86 singlet -47.307941 7.71 62215 160.734 1.38E-02 -1.36E-01 -2.05E-01 1.10E-01 2.70E-01
87 singlet -47.307087 7.74 62402 160.252 2.52E-02 -1.38E-01 -8.58E-02 -3.26E-01 3.65E-01
88 singlet -47.306091 7.76 62621 159.692 1.55E-02 -4.76E-02 -5.03E-02 -2.77E-01 2.85E-01
89 singlet -47.305450 7.78 62762 159.334 5.62E-02 2.80E-01 -4.42E-01 -1.42E-01 5.43E-01
90 singlet -47.305059 7.79 62848 159.117 1.69E-02 -1.22E-02 2.15E-01 -2.04E-01 2.97E-01
91 singlet -47.303964 7.82 63088 158.511 4.24E-03 1.06E-02 1.06E-01 -1.03E-01 1.48E-01
92 singlet -47.303730 7.83 63139 158.382 2.75E-03 -8.10E-02 -8.83E-02 -2.27E-03 1.19E-01
93 singlet -47.303073 7.85 63284 158.021 5.11E-03 -9.15E-03 -1.61E-01 -2.13E-02 1.63E-01
94 singlet -47.302221 7.87 63471 157.555 1.22E-02 -1.59E-01 4.02E-02 -1.91E-01 2.52E-01
95 singlet -47.300750 7.91 63793 156.758 1.35E-02 2.29E-03 -1.60E-02 -2.63E-01 2.64E-01
96 singlet -47.299422 7.95 64085 156.045 3.73E-02 2.52E-01 -2.88E-01 -2.11E-01 4.37E-01
97 singlet -47.298120 7.98 64370 155.352 1.45E-01 2.70E-01 1.18E-02 -8.19E-01 8.63E-01
98 singlet -47.297783 7.99 64445 155.174 2.14E-02 -6.67E-02 -3.19E-01 -5.24E-02 3.30E-01
99 singlet -47.297127 8.01 64589 154.828 2.01E-01 -1.44E-01 9.42E-01 -3.40E-01 1.01
100 singlet -47.296781 8.02 64664 154.646 1.13E-01 -2.26E-01 7.05E-01 -1.65E-01 7.59E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.30Osc. strength : 4.81E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.0376 94a -3.1692 1.11
93a -6.8885 94a -3.1692 94.02
93a -6.8885 95a -2.1854 1.72

2 singlet∆E (eV): 3.93Osc. strength : 1.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4040 94a -3.1692 2.42
90a -8.3412 94a -3.1692 9.91
91a -8.0376 94a -3.1692 33.72
92a -7.8597 94a -3.1692 17.94
93a -6.8885 95a -2.1854 31.9

3 singlet∆E (eV): 3.96Osc. strength : 5.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4040 94a -3.1692 1.03
90a -8.3412 94a -3.1692 3.06
91a -8.0376 94a -3.1692 9.49
92a -7.8597 94a -3.1692 75.46
93a -6.8885 95a -2.1854 5.08
93a -6.8885 98a -0.6976 2.86

4 singlet∆E (eV): 4.13Osc. strength : 6.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4040 94a -3.1692 38.66
90a -8.3412 94a -3.1692 13.47
93a -6.8885 95a -2.1854 29.11
93a -6.8885 96a -1.8939 10.98

5 singlet∆E (eV): 4.19Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7357 94a -3.1692 1.33
88a -8.6222 94a -3.1692 1.52
90a -8.3412 94a -3.1692 38.96
91a -8.0376 94a -3.1692 6.04
93a -6.8885 96a -1.8939 44.89
93a -6.8885 97a -1.0577 1.38

6 singlet∆E (eV): 4.45Osc. strength : 5.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9405 94a -3.1692 35.98
87a -8.7357 94a -3.1692 4.18
88a -8.6222 94a -3.1692 8.34
89a -8.4040 94a -3.1692 7.64
89a -8.4040 95a -2.1854 3.72
89a -8.4040 96a -1.8939 3.75
89a -8.4040 97a -1.0577 1.11
90a -8.3412 94a -3.1692 3.62
90a -8.3412 95a -2.1854 6.57
90a -8.3412 96a -1.8939 3.2

7 singlet∆E (eV): 4.50Osc. strength : 1.38E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9405 94a -3.1692 16.26
87a -8.7357 94a -3.1692 1.41
88a -8.6222 94a -3.1692 3.19
89a -8.4040 94a -3.1692 8.7
89a -8.4040 95a -2.1854 2.5
90a -8.3412 94a -3.1692 19.96
90a -8.3412 95a -2.1854 3.37
90a -8.3412 96a -1.8939 1.44
91a -8.0376 94a -3.1692 8.51
91a -8.0376 96a -1.8939 3.32

8 singlet∆E (eV): 4.52Osc. strength : 3.46E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6222 94a -3.1692 8.66
88a -8.6222 95a -2.1854 1.25
89a -8.4040 94a -3.1692 34.34
90a -8.3412 94a -3.1692 1.78
91a -8.0376 94a -3.1692 25.51
93a -6.8885 94a -3.1692 1.3
93a -6.8885 95a -2.1854 18.74

9 singlet∆E (eV): 4.76Osc. strength : 2.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9405 94a -3.1692 3.79
87a -8.7357 94a -3.1692 64.24
87a -8.7357 95a -2.1854 13.61
87a -8.7357 96a -1.8939 4.96
88a -8.6222 96a -1.8939 1.06
89a -8.4040 95a -2.1854 1.65
90a -8.3412 96a -1.8939 1.85
91a -8.0376 96a -1.8939 1.51

10 singlet∆E (eV): 4.81Osc. strength : 2.51E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.1926 94a -3.1692 3.17
87a -8.7357 94a -3.1692 1.52
88a -8.6222 94a -3.1692 54.38
88a -8.6222 95a -2.1854 3.74
89a -8.4040 95a -2.1854 1.58
90a -8.3412 95a -2.1854 3.43
91a -8.0376 94a -3.1692 5.93
91a -8.0376 97a -1.0577 1.14
93a -6.8885 95a -2.1854 4.85
93a -6.8885 96a -1.8939 6.2

11 singlet∆E (eV): 4.92Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9405 94a -3.1692 30.26
87a -8.7357 94a -3.1692 1.94
89a -8.4040 95a -2.1854 8.39
89a -8.4040 96a -1.8939 4.97
90a -8.3412 95a -2.1854 9.24
90a -8.3412 96a -1.8939 4.82
90a -8.3412 97a -1.0577 1.69
91a -8.0376 95a -2.1854 27.56
91a -8.0376 96a -1.8939 2.05

12 singlet∆E (eV): 4.96Osc. strength : 5.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.8597 94a -3.1692 2.78
92a -7.8597 95a -2.1854 80.16
92a -7.8597 96a -1.8939 2.55
93a -6.8885 98a -0.6976 11.71

13 singlet∆E (eV): 5.03Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.1926 94a -3.1692 11.88
87a -8.7357 96a -1.8939 2.15
88a -8.6222 94a -3.1692 7.04
88a -8.6222 95a -2.1854 2.48
89a -8.4040 95a -2.1854 1.9
89a -8.4040 96a -1.8939 1.37
90a -8.3412 95a -2.1854 1.39
91a -8.0376 95a -2.1854 1.22
91a -8.0376 96a -1.8939 1.75
93a -6.8885 97a -1.0577 58.09

14 singlet∆E (eV): 5.10Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9405 94a -3.1692 6.77
87a -8.7357 94a -3.1692 1.09
88a -8.6222 94a -3.1692 5.92
88a -8.6222 96a -1.8939 1.51
89a -8.4040 94a -3.1692 1.41
89a -8.4040 97a -1.0577 1.74
90a -8.3412 94a -3.1692 2.21
90a -8.3412 95a -2.1854 22.62
91a -8.0376 95a -2.1854 27.13
91a -8.0376 96a -1.8939 15.86

15 singlet∆E (eV): 5.22Osc. strength : 9.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.1926 94a -3.1692 1.45
85a -9.1926 96a -1.8939 2.07
86a -8.9405 94a -3.1692 2.81
86a -8.9405 96a -1.8939 1.12
87a -8.7357 94a -3.1692 19.76
87a -8.7357 95a -2.1854 17.07
87a -8.7357 96a -1.8939 21.01
87a -8.7357 102a 0.8376 1.23
88a -8.6222 95a -2.1854 1.15
88a -8.6222 96a -1.8939 2.4

16 singlet∆E (eV): 5.31Osc. strength : 2.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.1926 94a -3.1692 1.85
87a -8.7357 95a -2.1854 1.65
88a -8.6222 94a -3.1692 1.79
88a -8.6222 97a -1.0577 1.12
89a -8.4040 95a -2.1854 28.81
89a -8.4040 96a -1.8939 3.03
90a -8.3412 96a -1.8939 2.87
91a -8.0376 95a -2.1854 15.56
91a -8.0376 96a -1.8939 32.23
91a -8.0376 97a -1.0577 1.08

17 singlet∆E (eV): 5.40Osc. strength : 1.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.1926 94a -3.1692 1.22
92a -7.8597 95a -2.1854 4.59
92a -7.8597 96a -1.8939 91.57

18 singlet∆E (eV): 5.42Osc. strength : 8.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9405 95a -2.1854 46.88
86a -8.9405 96a -1.8939 21.62
86a -8.9405 97a -1.0577 5.13
87a -8.7357 95a -2.1854 2.92
87a -8.7357 96a -1.8939 1.53
88a -8.6222 95a -2.1854 2.91
88a -8.6222 96a -1.8939 1.39
89a -8.4040 94a -3.1692 1.65
90a -8.3412 94a -3.1692 2.11
90a -8.3412 95a -2.1854 1.46

19 singlet∆E (eV): 5.48Osc. strength : 4.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.0606 94a -3.1692 1.02
85a -9.1926 94a -3.1692 61.81
88a -8.6222 95a -2.1854 1.53
88a -8.6222 96a -1.8939 1.12
89a -8.4040 96a -1.8939 1.46
90a -8.3412 96a -1.8939 3.67
91a -8.0376 95a -2.1854 2.09
92a -7.8597 96a -1.8939 1.01
93a -6.8885 97a -1.0577 9.43
93a -6.8885 99a -0.1973 5.29

20 singlet∆E (eV): 5.52Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.6094 94a -3.1692 1.02
85a -9.1926 96a -1.8939 1.16
86a -8.9405 95a -2.1854 1.3
87a -8.7357 95a -2.1854 5.66
88a -8.6222 94a -3.1692 2.09
88a -8.6222 95a -2.1854 38.36
88a -8.6222 96a -1.8939 1.54
88a -8.6222 97a -1.0577 1.25
90a -8.3412 96a -1.8939 7.08
91a -8.0376 95a -2.1854 2.87

21 singlet∆E (eV): 5.55Osc. strength : 2.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7357 95a -2.1854 1.65
88a -8.6222 94a -3.1692 1.25
88a -8.6222 95a -2.1854 11.82
90a -8.3412 96a -1.8939 3.05
91a -8.0376 95a -2.1854 2.24
92a -7.8597 95a -2.1854 8.14
92a -7.8597 96a -1.8939 2.8
92a -7.8597 99a -0.1973 7.76
93a -6.8885 98a -0.6976 53.61

22 singlet∆E (eV): 5.64Osc. strength : 2.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.0606 94a -3.1692 1.09
83a -9.6094 94a -3.1692 87.58
89a -8.4040 95a -2.1854 1.03
90a -8.3412 95a -2.1854 1.38
91a -8.0376 96a -1.8939 1.25
93a -6.8885 99a -0.1973 1.34

23 singlet∆E (eV): 5.70Osc. strength : 6.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.6094 94a -3.1692 3.61
84a -9.5614 94a -3.1692 1.28
86a -8.9405 95a -2.1854 2.58
87a -8.7357 96a -1.8939 7.3
87a -8.7357 97a -1.0577 1.83
88a -8.6222 97a -1.0577 1.01
89a -8.4040 95a -2.1854 7.93
89a -8.4040 96a -1.8939 7.66
90a -8.3412 95a -2.1854 26.66
91a -8.0376 95a -2.1854 2.63

24 singlet∆E (eV): 5.73Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5614 94a -3.1692 3.8
88a -8.6222 95a -2.1854 4.18
88a -8.6222 96a -1.8939 9.45
88a -8.6222 97a -1.0577 1.83
89a -8.4040 95a -2.1854 14.78
89a -8.4040 96a -1.8939 3.76
90a -8.3412 95a -2.1854 6.54
90a -8.3412 96a -1.8939 40.68
91a -8.0376 97a -1.0577 5.62
93a -6.8885 99a -0.1973 1.68

25 singlet∆E (eV): 5.76Osc. strength : 4.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.0606 94a -3.1692 8.36
82a -9.9804 94a -3.1692 1.85
83a -9.6094 94a -3.1692 1.02
84a -9.5614 94a -3.1692 77.28
84a -9.5614 95a -2.1854 2.07
88a -8.6222 95a -2.1854 1.18
89a -8.4040 96a -1.8939 1.73
90a -8.3412 96a -1.8939 1.09

26 singlet∆E (eV): 5.78Osc. strength : 2.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.0606 94a -3.1692 62.42
81a -10.0606 95a -2.1854 4.01
82a -9.9804 94a -3.1692 14.74
83a -9.6094 94a -3.1692 1.08
84a -9.5614 94a -3.1692 11.94

27 singlet∆E (eV): 5.87Osc. strength : 1.33E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6222 95a -2.1854 1.24
88a -8.6222 96a -1.8939 27.53
88a -8.6222 97a -1.0577 1.77
89a -8.4040 95a -2.1854 9.09
89a -8.4040 96a -1.8939 31.69
90a -8.3412 97a -1.0577 1.33
91a -8.0376 96a -1.8939 3.51
91a -8.0376 97a -1.0577 14.97

28 singlet∆E (eV): 5.96Osc. strength : 5.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.1926 95a -2.1854 8.75
86a -8.9405 95a -2.1854 2.3
86a -8.9405 96a -1.8939 2.36
87a -8.7357 94a -3.1692 1.05
87a -8.7357 95a -2.1854 24.76
87a -8.7357 96a -1.8939 22.28
87a -8.7357 97a -1.0577 3.89
88a -8.6222 95a -2.1854 6.97
88a -8.6222 96a -1.8939 3.12
90a -8.3412 97a -1.0577 1.64

29 singlet∆E (eV): 6.03Osc. strength : 1.05E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.1926 96a -1.8939 2.69
85a -9.1926 97a -1.0577 1.2
87a -8.7357 95a -2.1854 5.82
87a -8.7357 96a -1.8939 7.21
88a -8.6222 96a -1.8939 19.29
88a -8.6222 97a -1.0577 1.81
89a -8.4040 96a -1.8939 22.56
89a -8.4040 97a -1.0577 6.79
90a -8.3412 96a -1.8939 10.02
90a -8.3412 97a -1.0577 9.98

30 singlet∆E (eV): 6.05Osc. strength : 1.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.3699 94a -3.1692 1.7
82a -9.9804 94a -3.1692 2.2
83a -9.6094 94a -3.1692 1.63
85a -9.1926 94a -3.1692 2.57
86a -8.9405 95a -2.1854 1.73
87a -8.7357 95a -2.1854 1.44
87a -8.7357 96a -1.8939 5.92
88a -8.6222 95a -2.1854 5.8
88a -8.6222 96a -1.8939 1.22
89a -8.4040 97a -1.0577 1.03

31 singlet∆E (eV): 6.16Osc. strength : 6.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.3699 94a -3.1692 1.41
81a -10.0606 94a -3.1692 1.36
82a -9.9804 94a -3.1692 4.42
85a -9.1926 95a -2.1854 3.96
85a -9.1926 96a -1.8939 2.88
86a -8.9405 96a -1.8939 2.76
87a -8.7357 95a -2.1854 13.58
87a -8.7357 96a -1.8939 6.76
88a -8.6222 95a -2.1854 4.73
88a -8.6222 96a -1.8939 11.22

32 singlet∆E (eV): 6.19Osc. strength : 8.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.0606 94a -3.1692 14.85
82a -9.9804 94a -3.1692 68.56
82a -9.9804 95a -2.1854 1.81
85a -9.1926 96a -1.8939 1.32
91a -8.0376 97a -1.0577 1.56
92a -7.8597 98a -0.6976 1.13
93a -6.8885 99a -0.1973 1.91

33 singlet∆E (eV): 6.22Osc. strength : 7.88E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.1926 95a -2.1854 1.16
92a -7.8597 97a -1.0577 97.38

34 singlet∆E (eV): 6.25Osc. strength : 7.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.5414 94a -3.1692 11.93
80a -10.3699 94a -3.1692 6.37
85a -9.1926 95a -2.1854 41.85
86a -8.9405 95a -2.1854 6.82
86a -8.9405 96a -1.8939 3.41
87a -8.7357 96a -1.8939 2.14
88a -8.6222 96a -1.8939 4.81
89a -8.4040 97a -1.0577 3.81
90a -8.3412 97a -1.0577 1.3
91a -8.0376 97a -1.0577 2.28

35 singlet∆E (eV): 6.28Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.5414 94a -3.1692 20.2
79a -10.5414 95a -2.1854 1.68
80a -10.3699 94a -3.1692 1.98
86a -8.9405 95a -2.1854 21.44
86a -8.9405 96a -1.8939 37.84
87a -8.7357 96a -1.8939 2.41
88a -8.6222 95a -2.1854 1.58
93a -6.8885 100a 0.2658 1.96

36 singlet∆E (eV): 6.31Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.5414 94a -3.1692 42.92
79a -10.5414 95a -2.1854 2.06
80a -10.3699 94a -3.1692 4.08
85a -9.1926 95a -2.1854 19.34
85a -9.1926 96a -1.8939 4.43
86a -8.9405 95a -2.1854 4.1
86a -8.9405 96a -1.8939 9.93
88a -8.6222 96a -1.8939 1.04
90a -8.3412 97a -1.0577 1.61
92a -7.8597 98a -0.6976 1.81

37 singlet∆E (eV): 6.41Osc. strength : 6.04E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.5414 94a -3.1692 2.94
80a -10.3699 94a -3.1692 2.65
85a -9.1926 95a -2.1854 1.03
85a -9.1926 96a -1.8939 31.9
87a -8.7357 97a -1.0577 1.16
88a -8.6222 97a -1.0577 1.67
88a -8.6222 100a 0.2658 1.23
89a -8.4040 97a -1.0577 3.12
90a -8.3412 100a 0.2658 1.04
91a -8.0376 97a -1.0577 11.91

38 singlet∆E (eV): 6.44Osc. strength : 8.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.3699 94a -3.1692 2.29
85a -9.1926 96a -1.8939 4.45
85a -9.1926 98a -0.6976 1.44
86a -8.9405 96a -1.8939 1.15
88a -8.6222 98a -0.6976 4.51
89a -8.4040 97a -1.0577 2.59
89a -8.4040 98a -0.6976 1.17
90a -8.3412 96a -1.8939 1.21
90a -8.3412 97a -1.0577 6.48
91a -8.0376 97a -1.0577 1.8

39 singlet∆E (eV): 6.45Osc. strength : 1.39E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.5414 94a -3.1692 2.37
80a -10.3699 94a -3.1692 2.14
85a -9.1926 96a -1.8939 2.43
86a -8.9405 96a -1.8939 3.56
88a -8.6222 96a -1.8939 1.04
88a -8.6222 98a -0.6976 1.49
89a -8.4040 95a -2.1854 2.62
89a -8.4040 97a -1.0577 14.66
90a -8.3412 96a -1.8939 3.85
90a -8.3412 97a -1.0577 27.5

40 singlet∆E (eV): 6.49Osc. strength : 1.46E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.8015 94a -3.1692 15.86
79a -10.5414 94a -3.1692 6.46
80a -10.3699 94a -3.1692 30.63
84a -9.5614 95a -2.1854 1.32
85a -9.1926 96a -1.8939 1.46
87a -8.7357 97a -1.0577 1.07
89a -8.4040 97a -1.0577 4.35
90a -8.3412 97a -1.0577 5.22
91a -8.0376 97a -1.0577 1.57
92a -7.8597 98a -0.6976 2.57

41 singlet∆E (eV): 6.51Osc. strength : 7.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.8015 94a -3.1692 63.25
78a -10.8015 95a -2.1854 2.57
80a -10.3699 94a -3.1692 8.83
89a -8.4040 96a -1.8939 1.12
89a -8.4040 97a -1.0577 8.51
91a -8.0376 97a -1.0577 4.37

42 singlet∆E (eV): 6.56Osc. strength : 5.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.8015 94a -3.1692 5.07
80a -10.3699 94a -3.1692 5.76
84a -9.5614 95a -2.1854 4.83
84a -9.5614 96a -1.8939 1.24
85a -9.1926 95a -2.1854 1.89
85a -9.1926 96a -1.8939 10.61
87a -8.7357 96a -1.8939 1.1
87a -8.7357 97a -1.0577 6.14
87a -8.7357 100a 0.2658 1.1
88a -8.6222 95a -2.1854 1.03

43 singlet∆E (eV): 6.60Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5614 94a -3.1692 2.55
84a -9.5614 95a -2.1854 64.13
84a -9.5614 96a -1.8939 19.71
88a -8.6222 97a -1.0577 1.99
93a -6.8885 100a 0.2658 4.62

44 singlet∆E (eV): 6.71Osc. strength : 3.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.0995 94a -3.1692 4.94
78a -10.8015 94a -3.1692 1.15
83a -9.6094 95a -2.1854 4.53
85a -9.1926 95a -2.1854 1.72
85a -9.1926 96a -1.8939 3.35
87a -8.7357 96a -1.8939 2.83
87a -8.7357 97a -1.0577 10.1
88a -8.6222 97a -1.0577 18.6
89a -8.4040 97a -1.0577 9.77
90a -8.3412 97a -1.0577 13.07

45 singlet∆E (eV): 6.78Osc. strength : 1.28E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.4252 94a -3.1692 2.83
77a -11.0995 94a -3.1692 12.83
78a -10.8015 94a -3.1692 1.06
80a -10.3699 94a -3.1692 5.39
83a -9.6094 95a -2.1854 9.61
85a -9.1926 96a -1.8939 3.07
89a -8.4040 96a -1.8939 1.24
89a -8.4040 97a -1.0577 9.41
90a -8.3412 95a -2.1854 1.12
91a -8.0376 97a -1.0577 2.24

46 singlet∆E (eV): 6.82Osc. strength : 3.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.0995 94a -3.1692 12.32
80a -10.3699 95a -2.1854 1.33
83a -9.6094 95a -2.1854 33.12
87a -8.7357 97a -1.0577 1.96
88a -8.6222 97a -1.0577 2.55
89a -8.4040 98a -0.6976 3.6
90a -8.3412 97a -1.0577 2.03
90a -8.3412 98a -0.6976 3.7
91a -8.0376 98a -0.6976 1.6
93a -6.8885 101a 0.7923 8.62

47 singlet∆E (eV): 6.84Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.0606 98a -0.6976 1.06
83a -9.6094 95a -2.1854 7.2
86a -8.9405 98a -0.6976 6.02
87a -8.7357 97a -1.0577 1.23
88a -8.6222 97a -1.0577 1.19
88a -8.6222 98a -0.6976 1.37
89a -8.4040 98a -0.6976 25.74
90a -8.3412 98a -0.6976 34.2
91a -8.0376 98a -0.6976 7.35
92a -7.8597 99a -0.1973 2.84

48 singlet∆E (eV): 6.87Osc. strength : 4.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3429 94a -3.1692 2.81
77a -11.0995 94a -3.1692 35.44
77a -11.0995 95a -2.1854 1.39
80a -10.3699 94a -3.1692 1.1
83a -9.6094 95a -2.1854 1.95
87a -8.7357 95a -2.1854 1.18
87a -8.7357 97a -1.0577 23.08
88a -8.6222 97a -1.0577 7.58
89a -8.4040 98a -0.6976 1.38
90a -8.3412 98a -0.6976 1.43

49 singlet∆E (eV): 6.88Osc. strength : 8.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3429 94a -3.1692 1.42
77a -11.0995 94a -3.1692 7.99
80a -10.3699 95a -2.1854 1.69
83a -9.6094 95a -2.1854 7.1
86a -8.9405 96a -1.8939 2.56
86a -8.9405 97a -1.0577 5.37
86a -8.9405 99a -0.1973 2.03
89a -8.4040 99a -0.1973 3.12
90a -8.3412 99a -0.1973 6.65
91a -8.0376 99a -0.1973 12.27

50 singlet∆E (eV): 6.91Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.6094 95a -2.1854 9.99
86a -8.9405 96a -1.8939 1.93
86a -8.9405 97a -1.0577 3.53
87a -8.7357 97a -1.0577 8.17
89a -8.4040 97a -1.0577 1.23
89a -8.4040 99a -0.1973 1.7
90a -8.3412 97a -1.0577 1.53
90a -8.3412 99a -0.1973 3.02
91a -8.0376 99a -0.1973 3.4
93a -6.8885 101a 0.7923 24.35

51 singlet∆E (eV): 6.91Osc. strength : 6.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.0995 94a -3.1692 5.67
80a -10.3699 94a -3.1692 1.41
83a -9.6094 95a -2.1854 2.78
84a -9.5614 95a -2.1854 1.24
84a -9.5614 96a -1.8939 1.86
85a -9.1926 96a -1.8939 7.84
86a -8.9405 97a -1.0577 8.25
87a -8.7357 97a -1.0577 3.16
87a -8.7357 100a 0.2658 2.24
88a -8.6222 97a -1.0577 5.96

52 singlet∆E (eV): 6.92Osc. strength : 2.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.9804 95a -2.1854 1.15
84a -9.5614 95a -2.1854 18.07
84a -9.5614 96a -1.8939 63.06
84a -9.5614 97a -1.0577 4.88
88a -8.6222 97a -1.0577 3.5
88a -8.6222 100a 0.2658 1.9
91a -8.0376 100a 0.2658 1.62

53 singlet∆E (eV): 6.98Osc. strength : 5.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.9804 95a -2.1854 2.85
83a -9.6094 95a -2.1854 9.13
83a -9.6094 96a -1.8939 3.79
84a -9.5614 95a -2.1854 1.23
84a -9.5614 96a -1.8939 3.05
85a -9.1926 96a -1.8939 1.6
86a -8.9405 97a -1.0577 7.32
87a -8.7357 97a -1.0577 4.78
88a -8.6222 97a -1.0577 12.14
88a -8.6222 100a 0.2658 4

54 singlet∆E (eV): 7.02Osc. strength : 4.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.8015 94a -3.1692 1.71
80a -10.3699 94a -3.1692 2.24
80a -10.3699 95a -2.1854 2.76
81a -10.0606 94a -3.1692 2.32
81a -10.0606 95a -2.1854 44.15
81a -10.0606 96a -1.8939 1.38
82a -9.9804 96a -1.8939 1.74
83a -9.6094 95a -2.1854 1.02
83a -9.6094 96a -1.8939 5.84
86a -8.9405 97a -1.0577 3.53

55 singlet∆E (eV): 7.03Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3429 94a -3.1692 2.18
80a -10.3699 94a -3.1692 1.07
81a -10.0606 94a -3.1692 2.93
81a -10.0606 95a -2.1854 16.65
81a -10.0606 96a -1.8939 2.77
82a -9.9804 95a -2.1854 33.68
83a -9.6094 96a -1.8939 1.33
84a -9.5614 96a -1.8939 1.52
86a -8.9405 97a -1.0577 10.86
89a -8.4040 97a -1.0577 1.13

56 singlet∆E (eV): 7.04Osc. strength : 3.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3429 94a -3.1692 1.47
82a -9.9804 95a -2.1854 5.34
84a -9.5614 96a -1.8939 1.6
85a -9.1926 96a -1.8939 3.23
85a -9.1926 97a -1.0577 1.54
86a -8.9405 97a -1.0577 7.42
87a -8.7357 97a -1.0577 19.6
88a -8.6222 97a -1.0577 3.9
89a -8.4040 100a 0.2658 1.77
90a -8.3412 97a -1.0577 2.48

57 singlet∆E (eV): 7.05Osc. strength : 2.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.9804 95a -2.1854 3.64
83a -9.6094 96a -1.8939 2.22
85a -9.1926 98a -0.6976 1.52
87a -8.7357 98a -0.6976 1.21
88a -8.6222 98a -0.6976 5.13
88a -8.6222 100a 0.2658 1.38
89a -8.4040 98a -0.6976 16.41
90a -8.3412 98a -0.6976 38.1
91a -8.0376 98a -0.6976 14.57
91a -8.0376 100a 0.2658 1.57

58 singlet∆E (eV): 7.08Osc. strength : 4.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3429 94a -3.1692 4.13
80a -10.3699 95a -2.1854 18.66
80a -10.3699 96a -1.8939 2.72
82a -9.9804 95a -2.1854 1.09
83a -9.6094 96a -1.8939 26.3
86a -8.9405 97a -1.0577 2.98
89a -8.4040 97a -1.0577 2.77
89a -8.4040 98a -0.6976 3.76
90a -8.3412 98a -0.6976 2.53
90a -8.3412 99a -0.1973 2.26

59 singlet∆E (eV): 7.11Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -11.8621 94a -3.1692 5.69
75a -11.4252 94a -3.1692 1.37
76a -11.3429 94a -3.1692 38.34
77a -11.0995 94a -3.1692 1.95
77a -11.0995 95a -2.1854 1.64
78a -10.8015 95a -2.1854 3.34
86a -8.9405 97a -1.0577 23.86
89a -8.4040 97a -1.0577 1.1
89a -8.4040 99a -0.1973 3.76
90a -8.3412 99a -0.1973 2.94

60 singlet∆E (eV): 7.12Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3429 94a -3.1692 7.03
78a -10.8015 95a -2.1854 1.02
80a -10.3699 94a -3.1692 1.62
81a -10.0606 95a -2.1854 3.65
82a -9.9804 95a -2.1854 10.13
82a -9.9804 96a -1.8939 2.36
83a -9.6094 95a -2.1854 1.05
83a -9.6094 96a -1.8939 20.46
85a -9.1926 96a -1.8939 1.93
86a -8.9405 97a -1.0577 7.19

61 singlet∆E (eV): 7.17Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3429 94a -3.1692 4.64
81a -10.0606 95a -2.1854 2.97
82a -9.9804 95a -2.1854 1.78
82a -9.9804 96a -1.8939 1.79
85a -9.1926 98a -0.6976 3.74
86a -8.9405 98a -0.6976 1.78
88a -8.6222 98a -0.6976 19.15
89a -8.4040 98a -0.6976 29.76
89a -8.4040 99a -0.1973 2.4
90a -8.3412 98a -0.6976 2.15

62 singlet∆E (eV): 7.17Osc. strength : 1.45E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3429 94a -3.1692 5.1
81a -10.0606 95a -2.1854 9.56
82a -9.9804 95a -2.1854 12.94
82a -9.9804 96a -1.8939 4.55
85a -9.1926 98a -0.6976 1
88a -8.6222 98a -0.6976 5.79
89a -8.4040 97a -1.0577 2.24
89a -8.4040 98a -0.6976 4.52
89a -8.4040 99a -0.1973 4.25
89a -8.4040 100a 0.2658 1.88

63 singlet∆E (eV): 7.20Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.9804 95a -2.1854 1.51
83a -9.6094 96a -1.8939 2.74
93a -6.8885 101a 0.7923 18.34
93a -6.8885 102a 0.8376 12.19
93a -6.8885 103a 1.0992 28.63
93a -6.8885 104a 1.2371 13.95
93a -6.8885 105a 1.3915 12.49

64 singlet∆E (eV): 7.26Osc. strength : 5.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.4252 94a -3.1692 2.01
76a -11.3429 94a -3.1692 1
80a -10.3699 95a -2.1854 22.03
80a -10.3699 96a -1.8939 3.76
81a -10.0606 96a -1.8939 3.03
82a -9.9804 96a -1.8939 10.95
83a -9.6094 95a -2.1854 1.61
83a -9.6094 96a -1.8939 21.48
85a -9.1926 97a -1.0577 6.47
86a -8.9405 97a -1.0577 1.18

65 singlet∆E (eV): 7.30Osc. strength : 3.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -11.8621 94a -3.1692 1.14
74a -11.6332 94a -3.1692 2.1
77a -11.0995 95a -2.1854 1.76
77a -11.0995 96a -1.8939 1.29
78a -10.8015 95a -2.1854 2.58
78a -10.8015 96a -1.8939 3.05
80a -10.3699 95a -2.1854 2.58
83a -9.6094 96a -1.8939 3.9
85a -9.1926 97a -1.0577 28.85
87a -8.7357 100a 0.2658 10.25

66 singlet∆E (eV): 7.35Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.8015 95a -2.1854 1.54
78a -10.8015 96a -1.8939 3.7
80a -10.3699 95a -2.1854 4
81a -10.0606 95a -2.1854 1.9
81a -10.0606 96a -1.8939 6.47
82a -9.9804 95a -2.1854 6.95
82a -9.9804 96a -1.8939 33.14
82a -9.9804 97a -1.0577 2.45
87a -8.7357 100a 0.2658 1.94
93a -6.8885 101a 0.7923 4.17

67 singlet∆E (eV): 7.36Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.3699 95a -2.1854 8.83
81a -10.0606 95a -2.1854 1.5
82a -9.9804 95a -2.1854 2.57
82a -9.9804 96a -1.8939 9.7
85a -9.1926 97a -1.0577 7.54
89a -8.4040 100a 0.2658 1.56
90a -8.3412 100a 0.2658 1.68
91a -8.0376 99a -0.1973 4.3
93a -6.8885 101a 0.7923 8.26
93a -6.8885 103a 1.0992 5.66

68 singlet∆E (eV): 7.40Osc. strength : 4.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -12.0463 94a -3.1692 2.29
73a -11.8621 94a -3.1692 5.26
74a -11.6332 94a -3.1692 12.61
77a -11.0995 95a -2.1854 2.42
77a -11.0995 96a -1.8939 1.38
78a -10.8015 95a -2.1854 1.99
78a -10.8015 96a -1.8939 3.46
82a -9.9804 95a -2.1854 1.07
82a -9.9804 96a -1.8939 9.87
85a -9.1926 97a -1.0577 31.65

69 singlet∆E (eV): 7.43Osc. strength : 5.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -12.5509 94a -3.1692 1.23
73a -11.8621 94a -3.1692 9
74a -11.6332 94a -3.1692 10.53
75a -11.4252 94a -3.1692 1.42
76a -11.3429 95a -2.1854 2.79
78a -10.8015 95a -2.1854 14.11
78a -10.8015 96a -1.8939 15.04
79a -10.5414 95a -2.1854 1.18
80a -10.3699 96a -1.8939 1.07
81a -10.0606 96a -1.8939 10.23

70 singlet∆E (eV): 7.46Osc. strength : 4.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -11.8621 94a -3.1692 1.54
74a -11.6332 94a -3.1692 2.99
79a -10.5414 98a -0.6976 2.58
81a -10.0606 96a -1.8939 1.49
81a -10.0606 98a -0.6976 2.87
86a -8.9405 98a -0.6976 41.29
87a -8.7357 98a -0.6976 26.73
88a -8.6222 98a -0.6976 1.81
89a -8.4040 98a -0.6976 3.71
90a -8.3412 98a -0.6976 6.11

71 singlet∆E (eV): 7.46Osc. strength : 9.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.1695 94a -3.1692 2.41
71a -12.0463 94a -3.1692 2.98
73a -11.8621 94a -3.1692 4.89
74a -11.6332 94a -3.1692 19.49
75a -11.4252 94a -3.1692 3.77
76a -11.3429 94a -3.1692 1.22
79a -10.5414 95a -2.1854 3.75
80a -10.3699 96a -1.8939 3.56
82a -9.9804 96a -1.8939 2.11
85a -9.1926 97a -1.0577 1.57

72 singlet∆E (eV): 7.50Osc. strength : 2.42E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -12.0463 94a -3.1692 1.14
74a -11.6332 94a -3.1692 6.58
75a -11.4252 94a -3.1692 4.76
80a -10.3699 94a -3.1692 1.22
81a -10.0606 96a -1.8939 1.74
85a -9.1926 99a -0.1973 1.23
86a -8.9405 99a -0.1973 1.24
87a -8.7357 99a -0.1973 1.54
88a -8.6222 99a -0.1973 3.75
88a -8.6222 100a 0.2658 1.3

73 singlet∆E (eV): 7.52Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -11.9968 94a -3.1692 1.41
73a -11.8621 94a -3.1692 11.17
74a -11.6332 94a -3.1692 1.46
75a -11.4252 94a -3.1692 23.44
76a -11.3429 94a -3.1692 5.28
77a -11.0995 96a -1.8939 1.73
78a -10.8015 95a -2.1854 1.91
79a -10.5414 95a -2.1854 13.14
80a -10.3699 96a -1.8939 3.41
81a -10.0606 96a -1.8939 8.91

74 singlet∆E (eV): 7.54Osc. strength : 2.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -11.8621 94a -3.1692 1.54
74a -11.6332 94a -3.1692 5.76
75a -11.4252 94a -3.1692 8.76
78a -10.8015 94a -3.1692 1.11
78a -10.8015 95a -2.1854 8.18
79a -10.5414 95a -2.1854 7.32
81a -10.0606 96a -1.8939 3.46
87a -8.7357 100a 0.2658 5.69
88a -8.6222 98a -0.6976 4.54
89a -8.4040 99a -0.1973 11.24

75 singlet∆E (eV): 7.55Osc. strength : 2.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -11.8621 94a -3.1692 1.2
74a -11.6332 94a -3.1692 8.4
75a -11.4252 94a -3.1692 6.6
76a -11.3429 94a -3.1692 1.92
78a -10.8015 95a -2.1854 8.09
81a -10.0606 95a -2.1854 1.6
81a -10.0606 96a -1.8939 25.81
82a -9.9804 96a -1.8939 2.54
85a -9.1926 98a -0.6976 1.98
86a -8.9405 98a -0.6976 2.79

76 singlet∆E (eV): 7.56Osc. strength : 1.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6332 94a -3.1692 3.13
75a -11.4252 94a -3.1692 2.39
79a -10.5414 95a -2.1854 2.08
91a -8.0376 104a 1.2371 1.1
93a -6.8885 103a 1.0992 17.22
93a -6.8885 104a 1.2371 51.45
93a -6.8885 105a 1.3915 5.76
93a -6.8885 107a 1.6962 2.01
93a -6.8885 108a 1.8001 3.85

77 singlet∆E (eV): 7.56Osc. strength : 6.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.4252 94a -3.1692 14.88
77a -11.0995 95a -2.1854 1.6
77a -11.0995 96a -1.8939 2.09
78a -10.8015 95a -2.1854 3.3
79a -10.5414 95a -2.1854 2.53
80a -10.3699 95a -2.1854 2.43
81a -10.0606 95a -2.1854 1.07
81a -10.0606 96a -1.8939 9.13
86a -8.9405 98a -0.6976 1.53
87a -8.7357 98a -0.6976 2.44

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6332 94a -3.1692 2.67
75a -11.4252 94a -3.1692 6.82
76a -11.3429 94a -3.1692 1.87
78a -10.8015 95a -2.1854 5.66
81a -10.0606 96a -1.8939 6.22
85a -9.1926 98a -0.6976 5.45
86a -8.9405 98a -0.6976 14.05
87a -8.7357 98a -0.6976 21.16
88a -8.6222 98a -0.6976 7.23
89a -8.4040 98a -0.6976 2.17

79 singlet∆E (eV): 7.59Osc. strength : 5.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -12.0463 94a -3.1692 2.58
72a -11.9968 94a -3.1692 1.4
73a -11.8621 94a -3.1692 11.48
76a -11.3429 94a -3.1692 2.07
77a -11.0995 95a -2.1854 1.16
77a -11.0995 96a -1.8939 1.32
78a -10.8015 95a -2.1854 2.51
78a -10.8015 96a -1.8939 2.8
79a -10.5414 94a -3.1692 4.07
79a -10.5414 95a -2.1854 47.97

80 singlet∆E (eV): 7.61Osc. strength : 5.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.4252 94a -3.1692 1.6
81a -10.0606 98a -0.6976 1.32
85a -9.1926 98a -0.6976 1.02
86a -8.9405 98a -0.6976 3.57
87a -8.7357 98a -0.6976 14.09
87a -8.7357 100a 0.2658 1.3
88a -8.6222 98a -0.6976 7.83
92a -7.8597 99a -0.1973 3.94
92a -7.8597 100a 0.2658 56.15

81 singlet∆E (eV): 7.64Osc. strength : 3.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.3699 95a -2.1854 1.16
80a -10.3699 96a -1.8939 1.88
81a -10.0606 98a -0.6976 3.13
85a -9.1926 98a -0.6976 8.21
86a -8.9405 98a -0.6976 2.77
87a -8.7357 98a -0.6976 16.59
88a -8.6222 98a -0.6976 17.27
92a -7.8597 99a -0.1973 3.32
92a -7.8597 100a 0.2658 32.47
93a -6.8885 106a 1.6410 1.35

82 singlet∆E (eV): 7.66Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.3699 95a -2.1854 3.57
80a -10.3699 96a -1.8939 15.17
84a -9.5614 97a -1.0577 2.59
88a -8.6222 100a 0.2658 1.66
91a -8.0376 100a 0.2658 3.81
91a -8.0376 103a 1.0992 1.31
93a -6.8885 104a 1.2371 3.68
93a -6.8885 106a 1.6410 3.09
93a -6.8885 107a 1.6962 49.68
93a -6.8885 108a 1.8001 2.08

83 singlet∆E (eV): 7.68Osc. strength : 5.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.1695 94a -3.1692 1.38
75a -11.4252 94a -3.1692 1.04
80a -10.3699 95a -2.1854 9.45
80a -10.3699 96a -1.8939 35.63
81a -10.0606 98a -0.6976 1.1
85a -9.1926 97a -1.0577 1.1
85a -9.1926 98a -0.6976 2.85
88a -8.6222 98a -0.6976 1.88
88a -8.6222 99a -0.1973 1.84
88a -8.6222 100a 0.2658 1.24

84 singlet∆E (eV): 7.69Osc. strength : 4.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6332 94a -3.1692 1.49
74a -11.6332 95a -2.1854 1.18
75a -11.4252 94a -3.1692 1.33
76a -11.3429 94a -3.1692 3.3
77a -11.0995 95a -2.1854 3.83
78a -10.8015 95a -2.1854 10.35
78a -10.8015 96a -1.8939 6.16
80a -10.3699 96a -1.8939 4.7
81a -10.0606 96a -1.8939 1.57
84a -9.5614 97a -1.0577 12.27

85 singlet∆E (eV): 7.70Osc. strength : 9.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.0995 95a -2.1854 1.25
77a -11.0995 96a -1.8939 2.71
78a -10.8015 95a -2.1854 3.05
78a -10.8015 96a -1.8939 3.7
80a -10.3699 96a -1.8939 1.48
84a -9.5614 97a -1.0577 1.07
87a -8.7357 100a 0.2658 19.6
88a -8.6222 99a -0.1973 1.13
89a -8.4040 99a -0.1973 4
89a -8.4040 100a 0.2658 21.85

86 singlet∆E (eV): 7.71Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.1695 94a -3.1692 2.21
71a -12.0463 94a -3.1692 1.54
72a -11.9968 94a -3.1692 1.19
73a -11.8621 94a -3.1692 3.03
74a -11.6332 94a -3.1692 1.05
76a -11.3429 95a -2.1854 1.51
77a -11.0995 95a -2.1854 1.43
78a -10.8015 95a -2.1854 8.03
78a -10.8015 96a -1.8939 24.48
80a -10.3699 96a -1.8939 1.81

87 singlet∆E (eV): 7.74Osc. strength : 2.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -11.9968 94a -3.1692 1.79
78a -10.8015 96a -1.8939 1.15
80a -10.3699 95a -2.1854 1.72
80a -10.3699 96a -1.8939 1.59
84a -9.5614 97a -1.0577 2.43
86a -8.9405 99a -0.1973 8.21
87a -8.7357 99a -0.1973 1.42
87a -8.7357 100a 0.2658 1.09
88a -8.6222 99a -0.1973 10.58
89a -8.4040 100a 0.2658 4.13

88 singlet∆E (eV): 7.76Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6332 94a -3.1692 1.34
77a -11.0995 95a -2.1854 5.66
77a -11.0995 96a -1.8939 1.51
78a -10.8015 96a -1.8939 1.86
84a -9.5614 96a -1.8939 1.89
84a -9.5614 97a -1.0577 47.78
88a -8.6222 99a -0.1973 1.26
88a -8.6222 100a 0.2658 3.7
89a -8.4040 99a -0.1973 1.38
89a -8.4040 102a 0.8376 1.14

89 singlet∆E (eV): 7.78Osc. strength : 5.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.1695 94a -3.1692 1.19
79a -10.5414 98a -0.6976 1.65
81a -10.0606 98a -0.6976 58.98
82a -9.9804 98a -0.6976 10.5
86a -8.9405 98a -0.6976 6.98
88a -8.6222 98a -0.6976 1.92
89a -8.4040 98a -0.6976 1.4
92a -7.8597 99a -0.1973 2.91

90 singlet∆E (eV): 7.79Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -11.9968 94a -3.1692 2.18
79a -10.5414 95a -2.1854 1.24
80a -10.3699 96a -1.8939 1.26
86a -8.9405 99a -0.1973 23.95
87a -8.7357 99a -0.1973 2.81
88a -8.6222 99a -0.1973 5.68
90a -8.3412 99a -0.1973 2.7
92a -7.8597 103a 1.0992 1.61
93a -6.8885 105a 1.3915 1.58
93a -6.8885 107a 1.6962 1.99

91 singlet∆E (eV): 7.82Osc. strength : 4.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.1695 94a -3.1692 10.63
74a -11.6332 94a -3.1692 5.24
76a -11.3429 95a -2.1854 2.1
76a -11.3429 96a -1.8939 1.27
77a -11.0995 95a -2.1854 22.95
77a -11.0995 96a -1.8939 13.84
78a -10.8015 96a -1.8939 1.58
80a -10.3699 96a -1.8939 1.55
84a -9.5614 97a -1.0577 1.94
85a -9.1926 100a 0.2658 1.12

92 singlet∆E (eV): 7.83Osc. strength : 2.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -12.0463 94a -3.1692 5.97
72a -11.9968 94a -3.1692 6.28
74a -11.6332 94a -3.1692 1.81
77a -11.0995 95a -2.1854 2.49
77a -11.0995 96a -1.8939 1.27
78a -10.8015 96a -1.8939 1.21
79a -10.5414 95a -2.1854 2.17
85a -9.1926 99a -0.1973 1.91
86a -8.9405 99a -0.1973 28.79
87a -8.7357 99a -0.1973 4.69

93 singlet∆E (eV): 7.85Osc. strength : 5.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.8597 100a 0.2658 1.3
92a -7.8597 101a 0.7923 15.07
92a -7.8597 103a 1.0992 42.46
92a -7.8597 104a 1.2371 21.3
92a -7.8597 105a 1.3915 2.14
92a -7.8597 107a 1.6962 2.45
93a -6.8885 107a 1.6962 1.09
93a -6.8885 108a 1.8001 5.12

94 singlet∆E (eV): 7.87Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.1695 94a -3.1692 32.81
71a -12.0463 94a -3.1692 16.55
73a -11.8621 94a -3.1692 3.52
75a -11.4252 94a -3.1692 1.72
76a -11.3429 94a -3.1692 1.29
76a -11.3429 95a -2.1854 2.04
77a -11.0995 95a -2.1854 8.36
78a -10.8015 95a -2.1854 1.33
78a -10.8015 96a -1.8939 6.08
78a -10.8015 97a -1.0577 1.77

95 singlet∆E (eV): 7.91Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.1695 94a -3.1692 3.85
71a -12.0463 94a -3.1692 4.82
72a -11.9968 94a -3.1692 14.41
76a -11.3429 95a -2.1854 1.77
77a -11.0995 95a -2.1854 1.69
77a -11.0995 96a -1.8939 5.45
78a -10.8015 95a -2.1854 1.14
78a -10.8015 96a -1.8939 2.19
78a -10.8015 97a -1.0577 2.64
80a -10.3699 96a -1.8939 3.37

96 singlet∆E (eV): 7.95Osc. strength : 3.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -12.2630 94a -3.1692 2.55
70a -12.1695 94a -3.1692 3.13
71a -12.0463 94a -3.1692 1.84
73a -11.8621 94a -3.1692 7.05
74a -11.6332 95a -2.1854 1.45
76a -11.3429 95a -2.1854 1.36
77a -11.0995 95a -2.1854 6.92
77a -11.0995 96a -1.8939 13.78
78a -10.8015 95a -2.1854 1.35
78a -10.8015 97a -1.0577 2.85

97 singlet∆E (eV): 7.98Osc. strength : 1.45E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.1695 94a -3.1692 2.6
71a -12.0463 94a -3.1692 5.34
72a -11.9968 94a -3.1692 28.93
73a -11.8621 94a -3.1692 1.04
77a -11.0995 95a -2.1854 2.53
77a -11.0995 96a -1.8939 3.41
83a -9.6094 97a -1.0577 9.85
85a -9.1926 98a -0.6976 9.26
87a -8.7357 99a -0.1973 1.8
88a -8.6222 99a -0.1973 11.86

98 singlet∆E (eV): 7.99Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.0995 95a -2.1854 2.49
77a -11.0995 96a -1.8939 4.31
83a -9.6094 97a -1.0577 1.72
87a -8.7357 99a -0.1973 5.93
88a -8.6222 99a -0.1973 3.45
88a -8.6222 101a 0.7923 1.6
88a -8.6222 104a 1.2371 1.24
90a -8.3412 101a 0.7923 1.08
91a -8.0376 101a 0.7923 49.64
91a -8.0376 103a 1.0992 8.76

99 singlet∆E (eV): 8.01Osc. strength : 2.01E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -12.2630 94a -3.1692 17.5
69a -12.2630 95a -2.1854 1.04
70a -12.1695 94a -3.1692 3.64
71a -12.0463 94a -3.1692 11.12
73a -11.8621 94a -3.1692 4.66
77a -11.0995 95a -2.1854 1.31
79a -10.5414 96a -1.8939 2.65
79a -10.5414 98a -0.6976 3.05
81a -10.0606 98a -0.6976 1.5
83a -9.6094 97a -1.0577 9.91

100 singlet∆E (eV): 8.02Osc. strength : 1.13E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -12.2630 94a -3.1692 18.44
69a -12.2630 95a -2.1854 1.06
70a -12.1695 94a -3.1692 1.92
71a -12.0463 94a -3.1692 3.87
72a -11.9968 94a -3.1692 11.37
73a -11.8621 94a -3.1692 2.66
73a -11.8621 95a -2.1854 1.44
79a -10.5414 98a -0.6976 1.3
81a -10.0606 99a -0.1973 1.01
83a -9.6094 97a -1.0577 4.81

Final results

Total Energy -1295.00998866 Eh
Final Single Point Energy -1294.88866809
Nuclear Repulsion 2265.3431782 Eh

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