GENERAL INFO

Title: /Testing_functionals_for_UV 1_M06_Closed_UV
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321390
Program: Orca 5.0.3 - RELEASE
Author: Dietrich, Fabian
Formula: C18H12O3
Calculation type: Single point
Method: DFT ( M06 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C6 1.345740
C1 H22 1.082468
C1 C2 1.442759
C2 H23 1.082185
C2 C3 1.334275
C3 C4 1.491015
C3 H24 1.083777
C4 C5 1.515000
C4 C15 1.546885
C4 H25 1.107978
C5 C7 1.354449
C5 C6 1.432062
C6 H26 1.083603
C7 H27 1.082516
C7 C8 1.420140
C8 C11 1.343923
C8 C9 1.481056
C9 O13 1.186024
C9 O10 1.371169
O10 C12 1.395745
C11 C12 1.467028
C11 C15 1.488874
C12 O14 1.185593
C15 C16 1.508893
C15 H28 1.102765
C16 C21 1.386893
C16 C17 1.389732
C17 C18 1.382308
C17 H29 1.084912
C18 C19 1.385135
C18 H30 1.082348
C19 C20 1.383136
C19 H31 1.082185
C20 H32 1.082295
C20 C21 1.384861
C21 H33 1.084530

Total SCF energy

Value Units
Total Energy -918.50637074 Eh
Nuclear Repulsion 1568.80205244 Eh
Electronic Energy -2487.30842318 Eh
One Electron Energy -4363.24727645 Eh
Two Electron Energy 1875.93885327 Eh
Potential Energy -1832.95999592 Eh
Kinetic Energy 914.45362519 Eh
Virial Ratio 2.00443188
Dispersion correction -0.006387703 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.30898 10.98501 -2.32397
y -11.06692 10.22281 -0.84411
z 5.47577 -4.66194 0.81383
μ [Debye] 6.61634

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 -33.754966 0.00 0 0.0000
1 singlet -33.650951 2.83 22828 438.054 2.23E-01 -1.74 -8.89E-02 4.34E-01 1.79
2 singlet -33.627892 3.46 27889 358.564 3.42E-02 5.87E-01 1.14E-01 -2.12E-01 6.35E-01
3 singlet -33.616732 3.76 30339 329.617 3.12E-03 5.97E-02 -1.73E-01 -8.61E-03 1.84E-01
4 singlet -33.613327 3.85 31086 321.691 1.96E-02 1.36E-01 4.09E-01 -1.48E-01 4.56E-01
5 singlet -33.609337 3.96 31962 312.877 5.06E-02 -3.24E-01 -5.96E-01 2.46E-01 7.22E-01
6 singlet -33.594543 4.37 35208 284.026 8.08E-04 6.46E-02 3.97E-02 -4.23E-02 8.69E-02
7 singlet -33.588361 4.53 36565 273.485 1.69E-01 3.95E-01 -1.13 2.83E-01 1.23
8 singlet -33.574759 4.90 39551 252.843 2.19E-04 -8.51E-03 -4.00E-02 1.23E-02 4.27E-02
9 singlet -33.572684 4.96 40006 249.965 2.56E-03 -7.44E-03 3.92E-02 1.39E-01 1.45E-01
10 singlet -33.567625 5.10 41116 243.214 1.84E-02 -2.23E-01 3.07E-01 5.54E-02 3.84E-01
11 singlet -33.566194 5.14 41430 241.371 3.03E-03 1.28E-01 -6.26E-02 6.11E-02 1.55E-01
12 singlet -33.559289 5.32 42946 232.854 1.41E-02 1.08E-01 -3.09E-01 3.19E-02 3.29E-01
13 singlet -33.556323 5.41 43597 229.377 5.39E-03 -1.00E-01 -1.39E-01 1.05E-01 2.01E-01
14 singlet -33.555515 5.43 43774 228.447 1.56E-02 1.02E-01 3.09E-01 -1.05E-01 3.42E-01
15 singlet -33.552111 5.52 44521 224.614 5.89E-03 -1.45E-01 1.39E-01 -5.39E-02 2.08E-01
16 singlet -33.548205 5.63 45379 220.370 5.66E-02 3.50E-01 -5.27E-01 9.73E-02 6.41E-01
17 singlet -33.542548 5.78 46620 214.502 1.42E-01 6.45E-01 -7.54E-01 1.39E-01 1.00
18 singlet -33.535915 5.96 48076 208.006 2.96E-04 2.18E-02 -2.58E-02 2.96E-02 4.50E-02
19 singlet -33.535176 5.98 48238 207.307 2.26E-02 -2.27E-01 2.91E-01 1.34E-01 3.93E-01
20 singlet -33.532033 6.07 48928 204.384 1.06E-01 -7.87E-01 -1.25E-01 2.86E-01 8.47E-01
21 singlet -33.531271 6.09 49095 203.688 1.25E-02 -2.80E-01 -2.88E-02 6.74E-02 2.89E-01
22 singlet -33.529549 6.13 49473 202.133 1.25E-03 7.98E-02 -1.37E-02 -4.24E-02 9.14E-02
23 singlet -33.526457 6.22 50152 199.397 1.73E-01 -1.00 6.75E-02 3.57E-01 1.06
24 singlet -33.524226 6.28 50641 197.470 8.50E-02 5.81E-01 3.97E-01 -2.36E-01 7.43E-01
25 singlet -33.521733 6.35 51188 195.359 2.11E-04 -1.62E-02 1.40E-02 -2.99E-02 3.68E-02
26 singlet -33.518681 6.43 51858 192.835 5.89E-02 4.33E-01 -4.26E-01 -7.10E-02 6.11E-01
27 singlet -33.516265 6.50 52388 190.884 1.11E-02 -4.53E-02 1.10E-01 -2.36E-01 2.64E-01
28 singlet -33.514203 6.55 52841 189.249 1.71E-01 -8.16E-01 -3.68E-01 5.18E-01 1.03
29 singlet -33.509089 6.69 53963 185.313 1.25E-03 -7.78E-02 3.95E-02 2.44E-03 8.73E-02
30 singlet -33.507523 6.73 54307 184.139 3.65E-02 -8.79E-02 4.61E-01 1.70E-02 4.70E-01
31 singlet -33.506988 6.75 54425 183.742 1.20E-01 3.72E-01 -7.61E-01 -9.33E-02 8.52E-01
32 singlet -33.506346 6.77 54565 183.268 1.37E-02 2.86E-01 -8.55E-03 -2.86E-02 2.88E-01
33 singlet -33.505946 6.78 54653 182.974 1.63E-02 -2.77E-01 1.35E-01 5.44E-02 3.13E-01
34 singlet -33.503612 6.84 55165 181.275 3.80E-02 1.99E-01 -2.25E-01 -3.69E-01 4.76E-01
35 singlet -33.503174 6.85 55262 180.959 2.48E-02 1.88E-01 -2.58E-01 -2.13E-01 3.84E-01
36 singlet -33.501516 6.90 55626 179.775 1.08E-02 1.72E-01 1.85E-01 1.36E-03 2.53E-01
37 singlet -33.500895 6.91 55762 179.336 4.16E-03 1.10E-01 3.04E-02 1.07E-01 1.56E-01
38 singlet -33.499591 6.95 56048 178.420 1.24E-01 -6.74E-02 -8.42E-01 1.32E-01 8.55E-01
39 singlet -33.498791 6.97 56224 177.863 3.99E-02 -4.57E-01 1.53E-01 -3.14E-02 4.83E-01
40 singlet -33.496263 7.04 56779 176.125 1.87E-02 2.97E-01 -4.44E-02 1.36E-01 3.30E-01
41 singlet -33.494807 7.08 57098 175.139 3.48E-02 -8.74E-02 1.89E-01 -3.96E-01 4.48E-01
42 singlet -33.493114 7.13 57470 174.007 1.25E-02 -9.31E-02 1.72E-01 1.82E-01 2.67E-01
43 singlet -33.491326 7.17 57862 172.827 2.01E-02 -2.61E-02 -8.77E-02 -3.25E-01 3.38E-01
44 singlet -33.490879 7.19 57960 172.534 3.02E-02 1.34E-01 3.91E-01 -3.18E-02 4.14E-01
45 singlet -33.489304 7.23 58306 171.511 5.33E-02 -2.69E-01 4.70E-01 -8.14E-02 5.48E-01
46 singlet -33.488643 7.25 58451 171.086 5.01E-02 2.71E-01 -2.12E-02 4.56E-01 5.31E-01
47 singlet -33.488286 7.26 58529 170.857 2.01E-01 -2.54E-01 7.61E-01 -7.00E-01 1.06
48 singlet -33.486769 7.30 58862 169.891 1.97E-02 3.27E-01 4.55E-02 -3.46E-02 3.32E-01
49 singlet -33.485810 7.32 59073 169.285 7.06E-01 6.18E-01 -1.68 -8.54E-01 1.98
50 singlet -33.484795 7.35 59295 168.649 2.25E-02 -2.38E-01 1.36E-01 -2.23E-01 3.53E-01
51 singlet -33.484034 7.37 59462 168.175 2.81E-02 -3.42E-02 2.61E-01 -2.93E-01 3.94E-01
52 singlet -33.483513 7.39 59577 167.852 9.74E-02 -2.97E-01 5.94E-01 -3.09E-01 7.33E-01
53 singlet -33.482676 7.41 59760 167.336 1.20E-01 4.14E-01 -6.78E-01 1.78E-01 8.14E-01
54 singlet -33.481388 7.44 60043 166.549 2.60E-01 -2.17E-01 -8.63E-01 7.98E-01 1.19
55 singlet -33.480865 7.46 60158 166.231 7.93E-02 2.95E-01 -3.90E-01 -4.40E-01 6.58E-01
56 singlet -33.479462 7.50 60466 165.385 3.08E-02 3.73E-01 -8.61E-02 1.46E-01 4.09E-01
57 singlet -33.479272 7.50 60507 165.271 2.23E-02 8.25E-02 3.12E-02 3.37E-01 3.48E-01
58 singlet -33.477695 7.54 60854 164.330 1.85E-02 3.56E-02 -1.54E-01 -2.74E-01 3.16E-01
59 singlet -33.475650 7.60 61303 163.127 3.57E-02 -3.63E-01 -1.71E-01 1.74E-01 4.38E-01
60 singlet -33.474668 7.63 61518 162.556 3.24E-02 -1.24E-01 2.91E-01 2.70E-01 4.16E-01
61 singlet -33.474054 7.64 61653 162.201 7.84E-03 1.47E-01 -1.18E-01 7.75E-02 2.04E-01
62 singlet -33.473518 7.66 61770 161.892 4.01E-03 -5.64E-02 1.00E-01 9.05E-02 1.46E-01
63 singlet -33.470834 7.73 62359 160.362 3.66E-03 -1.10E-01 5.99E-02 -6.06E-02 1.39E-01
64 singlet -33.470218 7.75 62495 160.015 1.95E-03 1.62E-02 -2.86E-02 -9.58E-02 1.01E-01
65 singlet -33.468810 7.79 62804 159.228 5.73E-03 -3.43E-02 -1.58E-01 -6.25E-02 1.73E-01
66 singlet -33.468467 7.80 62879 159.037 2.12E-02 -1.18E-01 1.60E-01 -2.67E-01 3.33E-01
67 singlet -33.467306 7.83 63134 158.396 5.18E-03 1.25E-01 8.68E-02 6.11E-02 1.64E-01
68 singlet -33.466143 7.86 63389 157.758 4.32E-04 -9.36E-03 -2.72E-02 3.75E-02 4.74E-02
69 singlet -33.465352 7.88 63563 157.327 7.47E-04 5.75E-02 2.06E-02 1.14E-02 6.22E-02
70 singlet -33.464429 7.91 63765 156.827 1.08E-02 2.21E-01 -2.35E-02 -8.02E-02 2.37E-01
71 singlet -33.463071 7.94 64063 156.097 1.58E-02 4.78E-02 2.74E-01 -6.23E-02 2.85E-01
72 singlet -33.462412 7.96 64208 155.746 7.53E-03 4.68E-03 1.67E-01 -1.02E-01 1.96E-01
73 singlet -33.462117 7.97 64273 155.589 2.70E-02 1.77E-01 9.40E-02 -3.12E-01 3.71E-01
74 singlet -33.461413 7.99 64427 155.216 4.58E-02 -4.60E-01 -4.72E-02 1.39E-01 4.83E-01
75 singlet -33.461060 8.00 64505 155.029 2.27E-02 3.01E-01 1.46E-01 5.80E-02 3.40E-01
76 singlet -33.459674 8.04 64809 154.302 7.98E-02 4.61E-01 3.41E-01 -2.76E-01 6.36E-01
77 singlet -33.458304 8.07 65109 153.589 6.24E-03 9.53E-03 1.74E-01 -2.91E-02 1.77E-01
78 singlet -33.457426 8.10 65302 153.136 6.60E-02 -4.99E-01 -2.23E-01 1.84E-01 5.77E-01
79 singlet -33.456846 8.11 65430 152.838 1.16E-01 -7.07E-01 4.47E-03 2.94E-01 7.66E-01
80 singlet -33.456120 8.13 65589 152.467 4.89E-03 -3.17E-02 1.50E-01 -2.94E-02 1.56E-01
81 singlet -33.455329 8.15 65762 152.064 2.37E-02 2.73E-01 5.99E-02 -2.00E-01 3.44E-01
82 singlet -33.455150 8.16 65802 151.973 1.65E-02 -2.40E-01 5.77E-02 1.46E-01 2.87E-01
83 singlet -33.454356 8.18 65976 151.572 7.06E-03 -1.71E-02 1.78E-01 5.40E-02 1.87E-01
84 singlet -33.453632 8.20 66135 151.208 1.70E-03 -4.96E-02 7.67E-02 1.09E-02 9.20E-02
85 singlet -33.452871 8.22 66302 150.827 3.13E-02 3.54E-01 8.78E-02 -1.48E-01 3.94E-01
86 singlet -33.452134 8.24 66464 150.460 4.39E-03 -2.94E-02 -9.86E-02 1.05E-01 1.47E-01
87 singlet -33.451756 8.25 66547 150.272 2.41E-02 1.94E-01 2.23E-01 -1.78E-01 3.45E-01
88 singlet -33.450998 8.27 66713 149.897 7.74E-03 1.22E-01 1.51E-01 -1.92E-02 1.95E-01
89 singlet -33.449865 8.30 66962 149.341 1.63E-03 -1.27E-02 6.15E-02 6.39E-02 8.96E-02
90 singlet -33.449623 8.31 67015 149.222 7.57E-03 1.77E-01 -7.20E-02 -2.39E-02 1.92E-01
91 singlet -33.449422 8.31 67059 149.124 1.55E-02 2.43E-01 7.15E-02 -1.07E-01 2.76E-01
92 singlet -33.449015 8.33 67148 148.926 2.09E-02 -3.39E-02 2.81E-01 1.49E-01 3.20E-01
93 singlet -33.448167 8.35 67334 148.514 2.10E-02 1.13E-01 -2.70E-01 1.28E-01 3.20E-01
94 singlet -33.447776 8.36 67420 148.325 6.15E-03 1.56E-01 -7.34E-02 1.26E-02 1.73E-01
95 singlet -33.447607 8.36 67457 148.244 2.11E-02 -3.42E-02 1.20E-01 -2.95E-01 3.21E-01
96 singlet -33.445445 8.42 67932 147.208 1.04E-03 5.87E-02 3.94E-02 -8.85E-03 7.13E-02
97 singlet -33.445031 8.43 68023 147.012 2.54E-02 -2.56E-01 -5.51E-02 2.33E-01 3.50E-01
98 singlet -33.443370 8.48 68387 146.228 1.12E-02 1.03E-01 2.06E-01 -2.31E-02 2.32E-01
99 singlet -33.443269 8.48 68409 146.181 1.34E-03 7.13E-02 1.40E-02 -3.44E-02 8.04E-02
100 singlet -33.442362 8.51 68608 145.757 2.04E-03 -9.24E-02 1.49E-02 -3.24E-02 9.90E-02

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 2.83Osc. strength : 2.23E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -7.4210 72a -3.0049 2.65
71a -6.4115 72a -3.0049 92.19

2 singlet∆E (eV): 3.46Osc. strength : 3.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -8.3509 72a -3.0049 8.73
70a -7.4210 72a -3.0049 84.88
71a -6.4115 72a -3.0049 2.23

3 singlet∆E (eV): 3.76Osc. strength : 3.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -7.5863 72a -3.0049 98.14

4 singlet∆E (eV): 3.85Osc. strength : 1.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -8.3509 72a -3.0049 23.44
67a -8.3509 73a -1.6840 2.58
68a -8.2038 72a -3.0049 24.59
69a -7.5863 72a -3.0049 1.63
70a -7.4210 72a -3.0049 2.63
71a -6.4115 73a -1.6840 41.91

5 singlet∆E (eV): 3.96Osc. strength : 5.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -8.3509 72a -3.0049 48.54
67a -8.3509 73a -1.6840 1.85
70a -7.4210 72a -3.0049 8.82
71a -6.4115 73a -1.6840 36.19

6 singlet∆E (eV): 4.37Osc. strength : 8.08E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -8.9217 72a -3.0049 89.74
66a -8.9217 73a -1.6840 5.62

7 singlet∆E (eV): 4.53Osc. strength : 1.69E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -9.5086 72a -3.0049 4.16
67a -8.3509 72a -3.0049 8.1
68a -8.2038 72a -3.0049 63.52
70a -7.4210 73a -1.6840 1.24
71a -6.4115 73a -1.6840 13.78
71a -6.4115 76a 0.0039 1.57

8 singlet∆E (eV): 4.90Osc. strength : 2.19E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -8.3509 72a -3.0049 1.82
70a -7.4210 73a -1.6840 91.7
71a -6.4115 74a -0.5791 2.85

9 singlet∆E (eV): 4.96Osc. strength : 2.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -7.5863 73a -1.6840 1.02
69a -7.5863 75a -0.4533 1.44
70a -7.4210 73a -1.6840 2.92
71a -6.4115 74a -0.5791 90.55

10 singlet∆E (eV): 5.10Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -7.5863 73a -1.6840 8.77
69a -7.5863 74a -0.5791 1.52
69a -7.5863 75a -0.4533 1.04
70a -7.4210 74a -0.5791 1.62
71a -6.4115 75a -0.4533 84.16

11 singlet∆E (eV): 5.14Osc. strength : 3.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -7.5863 73a -1.6840 82.64
70a -7.4210 74a -0.5791 2.19
71a -6.4115 74a -0.5791 1.28
71a -6.4115 75a -0.4533 10.75

12 singlet∆E (eV): 5.32Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -9.7609 72a -3.0049 1.44
64a -9.6365 72a -3.0049 11.88
65a -9.5086 72a -3.0049 8.77
68a -8.2038 72a -3.0049 1.29
68a -8.2038 73a -1.6840 8.41
69a -7.5863 73a -1.6840 2.73
69a -7.5863 74a -0.5791 4.09
69a -7.5863 75a -0.4533 7.32
70a -7.4210 74a -0.5791 8.69
70a -7.4210 75a -0.4533 2.83

13 singlet∆E (eV): 5.41Osc. strength : 5.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -10.3317 72a -3.0049 1.28
63a -9.7609 72a -3.0049 13.33
64a -9.6365 72a -3.0049 12.69
65a -9.5086 72a -3.0049 4.82
66a -8.9217 73a -1.6840 1.41
67a -8.3509 73a -1.6840 4.1
68a -8.2038 73a -1.6840 2.91
69a -7.5863 73a -1.6840 3.67
69a -7.5863 74a -0.5791 7.61
69a -7.5863 75a -0.4533 13.62

14 singlet∆E (eV): 5.43Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -10.3317 72a -3.0049 3.12
63a -9.7609 72a -3.0049 20.65
64a -9.6365 72a -3.0049 10.41
65a -9.5086 72a -3.0049 4.73
68a -8.2038 73a -1.6840 8.71
69a -7.5863 74a -0.5791 1.62
69a -7.5863 75a -0.4533 3.77
70a -7.4210 74a -0.5791 7.14
70a -7.4210 75a -0.4533 1.83
71a -6.4115 74a -0.5791 1.43

15 singlet∆E (eV): 5.52Osc. strength : 5.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -9.7609 72a -3.0049 1.11
64a -9.6365 72a -3.0049 4.23
65a -9.5086 72a -3.0049 6.02
66a -8.9217 72a -3.0049 1.08
66a -8.9217 73a -1.6840 3.09
67a -8.3509 72a -3.0049 3.79
67a -8.3509 73a -1.6840 44.07
67a -8.3509 76a 0.0039 1.75
68a -8.2038 73a -1.6840 17.97
69a -7.5863 75a -0.4533 1.76

16 singlet∆E (eV): 5.63Osc. strength : 5.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -9.7609 72a -3.0049 16.74
65a -9.5086 72a -3.0049 21.96
67a -8.3509 72a -3.0049 1.43
67a -8.3509 73a -1.6840 26.67
68a -8.2038 73a -1.6840 24.81
71a -6.4115 73a -1.6840 1.07

17 singlet∆E (eV): 5.78Osc. strength : 1.42E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -10.4681 72a -3.0049 3.12
60a -10.3317 72a -3.0049 1.49
61a -10.1977 72a -3.0049 1.81
62a -9.9573 72a -3.0049 1.66
63a -9.7609 72a -3.0049 12.52
64a -9.6365 72a -3.0049 50.2
65a -9.5086 72a -3.0049 17.07
68a -8.2038 72a -3.0049 2.43

18 singlet∆E (eV): 5.96Osc. strength : 2.96E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
58a -10.8115 72a -3.0049 4.18
59a -10.4681 72a -3.0049 5.55
61a -10.1977 72a -3.0049 54.41
62a -9.9573 72a -3.0049 8.74
63a -9.7609 72a -3.0049 2.8
66a -8.9217 73a -1.6840 2.79
68a -8.2038 73a -1.6840 1.01
69a -7.5863 74a -0.5791 4.73
69a -7.5863 75a -0.4533 1.12
70a -7.4210 74a -0.5791 3.53

19 singlet∆E (eV): 5.98Osc. strength : 2.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -10.3317 72a -3.0049 2.16
61a -10.1977 72a -3.0049 7.09
62a -9.9573 72a -3.0049 2.9
63a -9.7609 72a -3.0049 2.09
68a -8.2038 73a -1.6840 1.64
69a -7.5863 74a -0.5791 20.43
69a -7.5863 75a -0.4533 7
70a -7.4210 74a -0.5791 15.45
70a -7.4210 75a -0.4533 26.77
71a -6.4115 77a 0.7656 6.18

20 singlet∆E (eV): 6.07Osc. strength : 1.06E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
58a -10.8115 72a -3.0049 1.31
59a -10.4681 72a -3.0049 4.42
60a -10.3317 72a -3.0049 3.48
61a -10.1977 72a -3.0049 10.45
62a -9.9573 72a -3.0049 31.53
63a -9.7609 72a -3.0049 12.32
65a -9.5086 72a -3.0049 3.72
68a -8.2038 73a -1.6840 6.63
69a -7.5863 74a -0.5791 2.29
69a -7.5863 75a -0.4533 1.15

21 singlet∆E (eV): 6.09Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -10.4681 72a -3.0049 1.14
61a -10.1977 72a -3.0049 2.52
62a -9.9573 72a -3.0049 27.86
66a -8.9217 73a -1.6840 1.4
68a -8.2038 73a -1.6840 1.11
69a -7.5863 74a -0.5791 1.7
70a -7.4210 74a -0.5791 1.18
70a -7.4210 75a -0.4533 1.6
71a -6.4115 77a 0.7656 48.38
71a -6.4115 79a 1.0920 5.62

22 singlet∆E (eV): 6.13Osc. strength : 1.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
61a -10.1977 72a -3.0049 2.71
63a -9.7609 72a -3.0049 2.39
66a -8.9217 72a -3.0049 4.41
66a -8.9217 73a -1.6840 71.61
66a -8.9217 76a 0.0039 2.06
67a -8.3509 73a -1.6840 7.18
71a -6.4115 77a 0.7656 1.57

23 singlet∆E (eV): 6.22Osc. strength : 1.73E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -10.3317 72a -3.0049 5.62
62a -9.9573 72a -3.0049 20.43
63a -9.7609 72a -3.0049 7.18
65a -9.5086 72a -3.0049 9.36
68a -8.2038 73a -1.6840 8.78
68a -8.2038 76a 0.0039 1.74
70a -7.4210 76a 0.0039 2.47
71a -6.4115 76a 0.0039 6.84
71a -6.4115 77a 0.7656 22.7
71a -6.4115 78a 1.0399 1.79

24 singlet∆E (eV): 6.28Osc. strength : 8.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -10.3317 72a -3.0049 58.44
63a -9.7609 73a -1.6840 1.49
64a -9.6365 73a -1.6840 3.29
65a -9.5086 72a -3.0049 8.69
68a -8.2038 73a -1.6840 4.16
70a -7.4210 76a 0.0039 1.06
71a -6.4115 76a 0.0039 3.69
71a -6.4115 78a 1.0399 6.67
71a -6.4115 79a 1.0920 2.59

25 singlet∆E (eV): 6.35Osc. strength : 2.11E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -10.4681 72a -3.0049 6.55
60a -10.3317 72a -3.0049 8.01
71a -6.4115 78a 1.0399 75.46
71a -6.4115 79a 1.0920 1.03

26 singlet∆E (eV): 6.43Osc. strength : 5.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -11.4536 72a -3.0049 1.32
58a -10.8115 72a -3.0049 1.31
59a -10.4681 72a -3.0049 51.76
61a -10.1977 72a -3.0049 7.8
64a -9.6365 72a -3.0049 2.95
65a -9.5086 73a -1.6840 2.52
70a -7.4210 76a 0.0039 2.96
71a -6.4115 78a 1.0399 7.19
71a -6.4115 79a 1.0920 12.13

27 singlet∆E (eV): 6.50Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -8.3509 73a -1.6840 1.35
67a -8.3509 74a -0.5791 1.21
69a -7.5863 75a -0.4533 3.94
70a -7.4210 74a -0.5791 6.12
70a -7.4210 75a -0.4533 5.56
70a -7.4210 76a 0.0039 60.94
71a -6.4115 77a 0.7656 1.97
71a -6.4115 79a 1.0920 10.59

28 singlet∆E (eV): 6.55Osc. strength : 1.71E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
57a -11.2966 72a -3.0049 1.53
59a -10.4681 72a -3.0049 8.42
65a -9.5086 72a -3.0049 2.33
68a -8.2038 73a -1.6840 2.26
68a -8.2038 74a -0.5791 2.37
70a -7.4210 76a 0.0039 6.33
71a -6.4115 76a 0.0039 1.19
71a -6.4115 77a 0.7656 6.14
71a -6.4115 78a 1.0399 3.41
71a -6.4115 79a 1.0920 54.48

29 singlet∆E (eV): 6.69Osc. strength : 1.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -11.4536 72a -3.0049 6.81
57a -11.2966 72a -3.0049 14.04
58a -10.8115 72a -3.0049 7.53
60a -10.3317 72a -3.0049 5.89
60a -10.3317 73a -1.6840 4.46
61a -10.1977 72a -3.0049 2.12
61a -10.1977 73a -1.6840 1.02
63a -9.7609 73a -1.6840 14.17
64a -9.6365 73a -1.6840 14.95
65a -9.5086 73a -1.6840 19.79

30 singlet∆E (eV): 6.73Osc. strength : 3.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5258 72a -3.0049 1.94
57a -11.2966 72a -3.0049 7.32
58a -10.8115 72a -3.0049 9.26
59a -10.4681 72a -3.0049 1.55
64a -9.6365 73a -1.6840 1.95
68a -8.2038 74a -0.5791 19.09
69a -7.5863 74a -0.5791 5.2
69a -7.5863 75a -0.4533 1.7
69a -7.5863 76a 0.0039 32.28
70a -7.4210 75a -0.4533 2.6

31 singlet∆E (eV): 6.75Osc. strength : 1.20E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5258 72a -3.0049 1.77
57a -11.2966 72a -3.0049 4.33
58a -10.8115 72a -3.0049 3.41
63a -9.7609 73a -1.6840 1.5
64a -9.6365 73a -1.6840 1.36
67a -8.3509 74a -0.5791 1.66
67a -8.3509 75a -0.4533 1.1
68a -8.2038 74a -0.5791 21.6
69a -7.5863 74a -0.5791 6.08
69a -7.5863 75a -0.4533 2.81

32 singlet∆E (eV): 6.77Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5258 72a -3.0049 3.27
57a -11.2966 72a -3.0049 10.28
58a -10.8115 72a -3.0049 18.48
59a -10.4681 72a -3.0049 1.88
60a -10.3317 72a -3.0049 1.78
60a -10.3317 73a -1.6840 1.31
61a -10.1977 73a -1.6840 1.02
63a -9.7609 73a -1.6840 2.85
64a -9.6365 73a -1.6840 3.68
65a -9.5086 73a -1.6840 4.92

33 singlet∆E (eV): 6.78Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -8.3509 74a -0.5791 1.09
68a -8.2038 74a -0.5791 27.92
70a -7.4210 76a 0.0039 1.22
71a -6.4115 81a 1.4530 58.44
71a -6.4115 82a 1.5429 3.24

34 singlet∆E (eV): 6.84Osc. strength : 3.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5258 72a -3.0049 2.04
57a -11.2966 72a -3.0049 1.08
63a -9.7609 73a -1.6840 2.53
66a -8.9217 74a -0.5791 1.75
67a -8.3509 74a -0.5791 48.98
68a -8.2038 75a -0.4533 18.45
69a -7.5863 75a -0.4533 3.27
69a -7.5863 76a 0.0039 2.53
70a -7.4210 74a -0.5791 3.78
70a -7.4210 76a 0.0039 4.49

35 singlet∆E (eV): 6.85Osc. strength : 2.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
57a -11.2966 72a -3.0049 1.34
63a -9.7609 73a -1.6840 1.93
65a -9.5086 73a -1.6840 2.17
66a -8.9217 74a -0.5791 1.07
67a -8.3509 74a -0.5791 13.27
68a -8.2038 75a -0.4533 63.93
68a -8.2038 76a 0.0039 2.34
69a -7.5863 75a -0.4533 1.39
69a -7.5863 76a 0.0039 2.01
70a -7.4210 74a -0.5791 1.52

36 singlet∆E (eV): 6.90Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5258 72a -3.0049 8.82
57a -11.2966 72a -3.0049 8.95
58a -10.8115 72a -3.0049 20.56
61a -10.1977 72a -3.0049 2.41
63a -9.7609 73a -1.6840 6.53
64a -9.6365 73a -1.6840 1.99
65a -9.5086 73a -1.6840 2.31
67a -8.3509 74a -0.5791 4.32
68a -8.2038 75a -0.4533 2.07
69a -7.5863 76a 0.0039 3.02

37 singlet∆E (eV): 6.91Osc. strength : 4.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5258 72a -3.0049 1.21
56a -11.4536 72a -3.0049 3.44
57a -11.2966 72a -3.0049 13.25
58a -10.8115 72a -3.0049 15.82
59a -10.4681 72a -3.0049 2.69
63a -9.7609 73a -1.6840 3.68
64a -9.6365 73a -1.6840 3.04
69a -7.5863 76a 0.0039 1.3
71a -6.4115 80a 1.3070 32.19
71a -6.4115 82a 1.5429 8.76

38 singlet∆E (eV): 6.95Osc. strength : 1.24E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -11.4536 72a -3.0049 1.88
57a -11.2966 72a -3.0049 2.22
63a -9.7609 73a -1.6840 2.84
65a -9.5086 73a -1.6840 6.4
66a -8.9217 75a -0.4533 3.5
67a -8.3509 75a -0.4533 46.5
69a -7.5863 74a -0.5791 5.05
69a -7.5863 76a 0.0039 9.19
70a -7.4210 75a -0.4533 5.36
70a -7.4210 76a 0.0039 3.07

39 singlet∆E (eV): 6.97Osc. strength : 3.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
57a -11.2966 72a -3.0049 1.88
58a -10.8115 72a -3.0049 2.76
61a -10.1977 73a -1.6840 1.53
65a -9.5086 73a -1.6840 4.27
67a -8.3509 74a -0.5791 1.71
67a -8.3509 75a -0.4533 13.42
68a -8.2038 75a -0.4533 4.89
68a -8.2038 76a 0.0039 1.06
70a -7.4210 77a 0.7656 1.33
71a -6.4115 81a 1.4530 2.88

40 singlet∆E (eV): 7.04Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5258 72a -3.0049 2.37
56a -11.4536 72a -3.0049 1.62
63a -9.7609 73a -1.6840 8
64a -9.6365 73a -1.6840 1.65
65a -9.5086 73a -1.6840 10.05
67a -8.3509 75a -0.4533 3.1
68a -8.2038 75a -0.4533 5
68a -8.2038 76a 0.0039 13.25
70a -7.4210 77a 0.7656 13.85
70a -7.4210 80a 1.3070 1.96

41 singlet∆E (eV): 7.08Osc. strength : 3.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5258 72a -3.0049 3.55
56a -11.4536 72a -3.0049 8.17
57a -11.2966 72a -3.0049 2.66
61a -10.1977 73a -1.6840 3.51
63a -9.7609 73a -1.6840 2.31
65a -9.5086 73a -1.6840 3.55
67a -8.3509 76a 0.0039 6.34
67a -8.3509 79a 1.0920 1.07
69a -7.5863 75a -0.4533 2.87
70a -7.4210 74a -0.5791 1.91

42 singlet∆E (eV): 7.13Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
51a -12.4388 72a -3.0049 1.28
56a -11.4536 72a -3.0049 5.88
58a -10.8115 72a -3.0049 2.59
58a -10.8115 73a -1.6840 3.63
59a -10.4681 73a -1.6840 1.76
60a -10.3317 73a -1.6840 1.66
61a -10.1977 73a -1.6840 18.2
65a -9.5086 73a -1.6840 1.45
67a -8.3509 75a -0.4533 2.97
67a -8.3509 76a 0.0039 6.13

43 singlet∆E (eV): 7.17Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5258 72a -3.0049 18.23
56a -11.4536 72a -3.0049 24.17
59a -10.4681 73a -1.6840 1.63
61a -10.1977 73a -1.6840 5.99
62a -9.9573 73a -1.6840 2.13
63a -9.7609 73a -1.6840 14.72
64a -9.6365 73a -1.6840 1.05
67a -8.3509 76a 0.0039 4.64
68a -8.2038 76a 0.0039 1.1
69a -7.5863 75a -0.4533 1.98

44 singlet∆E (eV): 7.19Osc. strength : 3.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5258 72a -3.0049 2.52
63a -9.7609 73a -1.6840 2.83
64a -9.6365 73a -1.6840 23.93
65a -9.5086 73a -1.6840 11.38
68a -8.2038 76a 0.0039 13.82
70a -7.4210 77a 0.7656 3.04
71a -6.4115 80a 1.3070 11.94
71a -6.4115 83a 1.8543 13.93
71a -6.4115 87a 2.3301 1.77

45 singlet∆E (eV): 7.23Osc. strength : 5.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5258 72a -3.0049 2.57
61a -10.1977 73a -1.6840 2.77
67a -8.3509 75a -0.4533 2.48
69a -7.5863 74a -0.5791 1.55
69a -7.5863 77a 0.7656 67.97
69a -7.5863 78a 1.0399 2.21
69a -7.5863 80a 1.3070 7.12
70a -7.4210 75a -0.4533 1.01
70a -7.4210 77a 0.7656 1.63
70a -7.4210 79a 1.0920 2.08

46 singlet∆E (eV): 7.25Osc. strength : 5.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5258 72a -3.0049 7.5
56a -11.4536 72a -3.0049 10.01
57a -11.2966 72a -3.0049 3.98
58a -10.8115 72a -3.0049 2.72
58a -10.8115 73a -1.6840 1.27
61a -10.1977 73a -1.6840 13.01
62a -9.9573 73a -1.6840 1.27
63a -9.7609 73a -1.6840 1.21
66a -8.9217 74a -0.5791 1.75
67a -8.3509 74a -0.5791 2.42

47 singlet∆E (eV): 7.26Osc. strength : 2.01E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
64a -9.6365 73a -1.6840 26.55
65a -9.5086 73a -1.6840 9.57
66a -8.9217 75a -0.4533 1.25
67a -8.3509 76a 0.0039 8.94
68a -8.2038 76a 0.0039 10.52
69a -7.5863 75a -0.4533 2.01
70a -7.4210 74a -0.5791 1.34
70a -7.4210 77a 0.7656 3.38
71a -6.4115 81a 1.4530 1.28
71a -6.4115 82a 1.5429 4.75

48 singlet∆E (eV): 7.30Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5258 72a -3.0049 1.75
56a -11.4536 72a -3.0049 10.45
57a -11.2966 72a -3.0049 13.28
59a -10.4681 73a -1.6840 1.08
60a -10.3317 73a -1.6840 3.39
61a -10.1977 73a -1.6840 9.12
63a -9.7609 73a -1.6840 1.32
65a -9.5086 73a -1.6840 3.07
66a -8.9217 73a -1.6840 1.9
66a -8.9217 74a -0.5791 10.64

49 singlet∆E (eV): 7.32Osc. strength : 7.06E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -10.4681 73a -1.6840 1.04
63a -9.7609 75a -0.4533 1.07
66a -8.9217 74a -0.5791 1.81
67a -8.3509 74a -0.5791 9.37
67a -8.3509 75a -0.4533 5.32
67a -8.3509 76a 0.0039 6.21
68a -8.2038 76a 0.0039 5.31
69a -7.5863 74a -0.5791 6.96
69a -7.5863 75a -0.4533 14.24
69a -7.5863 76a 0.0039 6.54

50 singlet∆E (eV): 7.35Osc. strength : 2.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
61a -10.1977 73a -1.6840 1.44
62a -9.9573 73a -1.6840 33.63
62a -9.9573 75a -0.4533 11.99
63a -9.7609 73a -1.6840 4.02
63a -9.7609 75a -0.4533 5.72
65a -9.5086 73a -1.6840 1.57
66a -8.9217 75a -0.4533 1.08
67a -8.3509 75a -0.4533 1.15
67a -8.3509 76a 0.0039 10.01
68a -8.2038 76a 0.0039 4.96

51 singlet∆E (eV): 7.37Osc. strength : 2.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -11.4536 72a -3.0049 2.49
57a -11.2966 72a -3.0049 1.2
63a -9.7609 74a -0.5791 1.79
66a -8.9217 74a -0.5791 8.14
69a -7.5863 75a -0.4533 1.12
71a -6.4115 84a 1.9730 71.27
71a -6.4115 85a 2.2075 1.24

52 singlet∆E (eV): 7.39Osc. strength : 9.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -10.3317 74a -0.5791 3.45
62a -9.9573 75a -0.4533 1.13
63a -9.7609 74a -0.5791 6.46
64a -9.6365 74a -0.5791 3.78
65a -9.5086 74a -0.5791 3.15
66a -8.9217 74a -0.5791 23.34
67a -8.3509 75a -0.4533 2.78
67a -8.3509 76a 0.0039 1.06
69a -7.5863 74a -0.5791 4.28
69a -7.5863 76a 0.0039 1.19

53 singlet∆E (eV): 7.41Osc. strength : 1.20E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5258 72a -3.0049 8.87
59a -10.4681 73a -1.6840 1.25
61a -10.1977 73a -1.6840 6.19
62a -9.9573 73a -1.6840 9.12
62a -9.9573 74a -0.5791 1.41
62a -9.9573 75a -0.4533 5.12
63a -9.7609 74a -0.5791 3.12
63a -9.7609 75a -0.4533 4.36
64a -9.6365 73a -1.6840 1.72
65a -9.5086 73a -1.6840 2.06

54 singlet∆E (eV): 7.44Osc. strength : 2.60E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5258 72a -3.0049 6.34
56a -11.4536 72a -3.0049 1.69
60a -10.3317 73a -1.6840 1.8
63a -9.7609 74a -0.5791 1.69
65a -9.5086 74a -0.5791 1.08
66a -8.9217 74a -0.5791 2.03
66a -8.9217 75a -0.4533 10.01
66a -8.9217 76a 0.0039 1.16
67a -8.3509 74a -0.5791 1.75
67a -8.3509 75a -0.4533 4.19

55 singlet∆E (eV): 7.46Osc. strength : 7.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5258 72a -3.0049 7.39
59a -10.4681 73a -1.6840 1.13
62a -9.9573 73a -1.6840 2.11
66a -8.9217 74a -0.5791 1.57
67a -8.3509 74a -0.5791 1.92
67a -8.3509 77a 0.7656 2.02
67a -8.3509 79a 1.0920 1.4
68a -8.2038 76a 0.0039 6.85
69a -7.5863 75a -0.4533 2.38
70a -7.4210 74a -0.5791 1.54

56 singlet∆E (eV): 7.50Osc. strength : 3.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -11.4536 72a -3.0049 2
60a -10.3317 73a -1.6840 1.62
60a -10.3317 75a -0.4533 2.67
62a -9.9573 73a -1.6840 11.26
62a -9.9573 74a -0.5791 22.72
62a -9.9573 75a -0.4533 1.19
63a -9.7609 74a -0.5791 2.81
63a -9.7609 75a -0.4533 3.91
64a -9.6365 74a -0.5791 3.83
64a -9.6365 75a -0.4533 3.16

57 singlet∆E (eV): 7.50Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -10.3317 73a -1.6840 4.16
62a -9.9573 74a -0.5791 22.6
63a -9.7609 74a -0.5791 2.8
64a -9.6365 74a -0.5791 5.7
65a -9.5086 74a -0.5791 3.35
66a -8.9217 75a -0.4533 5.82
66a -8.9217 76a 0.0039 1.05
67a -8.3509 75a -0.4533 1.47
67a -8.3509 76a 0.0039 3.57
67a -8.3509 77a 0.7656 1.12

58 singlet∆E (eV): 7.54Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5258 72a -3.0049 1.89
60a -10.3317 75a -0.4533 1.59
62a -9.9573 74a -0.5791 13.77
63a -9.7609 74a -0.5791 5.81
63a -9.7609 75a -0.4533 5.76
64a -9.6365 74a -0.5791 1.39
65a -9.5086 75a -0.4533 1.37
66a -8.9217 75a -0.4533 7.44
66a -8.9217 76a 0.0039 1.74
67a -8.3509 76a 0.0039 1.54

59 singlet∆E (eV): 7.60Osc. strength : 3.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -10.4681 73a -1.6840 1.56
62a -9.9573 73a -1.6840 1.93
62a -9.9573 75a -0.4533 3.11
63a -9.7609 75a -0.4533 1.86
66a -8.9217 74a -0.5791 1.28
66a -8.9217 76a 0.0039 2.23
67a -8.3509 79a 1.0920 1.02
69a -7.5863 78a 1.0399 2.37
69a -7.5863 79a 1.0920 36.34
69a -7.5863 81a 1.4530 1.39

60 singlet∆E (eV): 7.63Osc. strength : 3.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -11.4536 72a -3.0049 3.32
59a -10.4681 73a -1.6840 7.87
60a -10.3317 73a -1.6840 44.07
62a -9.9573 73a -1.6840 2.47
62a -9.9573 75a -0.4533 5.87
63a -9.7609 73a -1.6840 6.18
63a -9.7609 75a -0.4533 1.73
66a -8.9217 75a -0.4533 7.36
68a -8.2038 77a 0.7656 1.2

61 singlet∆E (eV): 7.64Osc. strength : 7.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -10.4681 73a -1.6840 1.91
62a -9.9573 73a -1.6840 2.27
62a -9.9573 75a -0.4533 6.58
63a -9.7609 75a -0.4533 1.45
69a -7.5863 78a 1.0399 1.93
69a -7.5863 79a 1.0920 37.73
69a -7.5863 82a 1.5429 2.62
70a -7.4210 77a 0.7656 2.86
70a -7.4210 80a 1.3070 23.45
70a -7.4210 81a 1.4530 1.44

62 singlet∆E (eV): 7.66Osc. strength : 4.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5258 72a -3.0049 1.54
59a -10.4681 73a -1.6840 2.58
60a -10.3317 73a -1.6840 4.32
61a -10.1977 73a -1.6840 1.06
62a -9.9573 73a -1.6840 13.89
62a -9.9573 75a -0.4533 25.87
63a -9.7609 74a -0.5791 1.01
63a -9.7609 75a -0.4533 1.93
64a -9.6365 75a -0.4533 7.08
65a -9.5086 75a -0.4533 4.67

63 singlet∆E (eV): 7.73Osc. strength : 3.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
51a -12.4388 72a -3.0049 2.11
58a -10.8115 73a -1.6840 2.53
59a -10.4681 73a -1.6840 21.68
60a -10.3317 73a -1.6840 6.24
60a -10.3317 74a -0.5791 2.17
61a -10.1977 73a -1.6840 8.22
62a -9.9573 73a -1.6840 2.85
63a -9.7609 73a -1.6840 1.96
63a -9.7609 74a -0.5791 5.14
64a -9.6365 74a -0.5791 1.53

64 singlet∆E (eV): 7.75Osc. strength : 1.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
51a -12.4388 72a -3.0049 2.65
58a -10.8115 73a -1.6840 2.22
59a -10.4681 73a -1.6840 14.62
60a -10.3317 74a -0.5791 2.46
61a -10.1977 73a -1.6840 4.41
61a -10.1977 74a -0.5791 1.09
62a -9.9573 73a -1.6840 1.16
63a -9.7609 74a -0.5791 8.34
64a -9.6365 74a -0.5791 1.53
65a -9.5086 74a -0.5791 2.87

65 singlet∆E (eV): 7.79Osc. strength : 5.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -8.9217 76a 0.0039 1.24
69a -7.5863 77a 0.7656 9.09
69a -7.5863 80a 1.3070 61.12
69a -7.5863 81a 1.4530 2.22
69a -7.5863 82a 1.5429 2.34
70a -7.4210 78a 1.0399 12.68
70a -7.4210 80a 1.3070 1.99
70a -7.4210 81a 1.4530 1.06

66 singlet∆E (eV): 7.80Osc. strength : 2.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
52a -12.1590 72a -3.0049 1.22
60a -10.3317 74a -0.5791 2.4
63a -9.7609 74a -0.5791 8.25
63a -9.7609 75a -0.4533 1.02
64a -9.6365 74a -0.5791 2.37
65a -9.5086 74a -0.5791 3.68
66a -8.9217 74a -0.5791 10.56
67a -8.3509 74a -0.5791 1.24
67a -8.3509 76a 0.0039 1.18
67a -8.3509 77a 0.7656 1.89

67 singlet∆E (eV): 7.83Osc. strength : 5.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
52a -12.1590 72a -3.0049 1.92
59a -10.4681 73a -1.6840 2.93
70a -7.4210 78a 1.0399 6.03
70a -7.4210 80a 1.3070 1.42
71a -6.4115 82a 1.5429 1.39
71a -6.4115 83a 1.8543 2.95
71a -6.4115 85a 2.2075 22.84
71a -6.4115 86a 2.2868 16.7
71a -6.4115 87a 2.3301 9.96
71a -6.4115 88a 2.5547 14.41

68 singlet∆E (eV): 7.86Osc. strength : 4.32E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -12.5485 72a -3.0049 5.13
51a -12.4388 72a -3.0049 1.68
52a -12.1590 72a -3.0049 36.61
53a -12.0711 72a -3.0049 5.03
54a -11.9110 72a -3.0049 2.92
57a -11.2966 73a -1.6840 1.19
60a -10.3317 75a -0.4533 2.53
63a -9.7609 74a -0.5791 1.03
63a -9.7609 75a -0.4533 4.83
64a -9.6365 75a -0.4533 3.1

69 singlet∆E (eV): 7.88Osc. strength : 7.47E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -12.5485 72a -3.0049 3.42
52a -12.1590 72a -3.0049 19.21
53a -12.0711 72a -3.0049 3.32
57a -11.2966 73a -1.6840 1.5
58a -10.8115 73a -1.6840 2.31
60a -10.3317 75a -0.4533 2.15
63a -9.7609 75a -0.4533 6.73
64a -9.6365 75a -0.4533 2.88
65a -9.5086 75a -0.4533 3.08
66a -8.9217 75a -0.4533 6.78

70 singlet∆E (eV): 7.91Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
51a -12.4388 72a -3.0049 1.46
52a -12.1590 72a -3.0049 1.7
54a -11.9110 72a -3.0049 3.34
60a -10.3317 73a -1.6840 1.44
63a -9.7609 75a -0.4533 1.55
66a -8.9217 75a -0.4533 2.08
67a -8.3509 77a 0.7656 4.1
68a -8.2038 77a 0.7656 21.86
68a -8.2038 79a 1.0920 3.01
70a -7.4210 78a 1.0399 1.13

71 singlet∆E (eV): 7.94Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
52a -12.1590 72a -3.0049 1.3
66a -8.9217 76a 0.0039 1.21
68a -8.2038 77a 0.7656 37.34
68a -8.2038 79a 1.0920 1.73
68a -8.2038 80a 1.3070 1.14
70a -7.4210 78a 1.0399 1.36
70a -7.4210 79a 1.0920 1.09
70a -7.4210 81a 1.4530 6.98
70a -7.4210 82a 1.5429 14.35
71a -6.4115 85a 2.2075 4.78

72 singlet∆E (eV): 7.96Osc. strength : 7.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -10.3317 75a -0.4533 1.14
63a -9.7609 75a -0.4533 6
64a -9.6365 75a -0.4533 3.59
65a -9.5086 75a -0.4533 4.14
66a -8.9217 74a -0.5791 1.3
66a -8.9217 75a -0.4533 10.41
66a -8.9217 76a 0.0039 35.95
67a -8.3509 75a -0.4533 1.01
68a -8.2038 77a 0.7656 1.9
69a -7.5863 78a 1.0399 6.5

73 singlet∆E (eV): 7.97Osc. strength : 2.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
51a -12.4388 72a -3.0049 3.24
59a -10.4681 73a -1.6840 2.24
66a -8.9217 76a 0.0039 5.1
68a -8.2038 77a 0.7656 2.86
69a -7.5863 78a 1.0399 46.06
69a -7.5863 79a 1.0920 8.78
69a -7.5863 80a 1.3070 2.35
69a -7.5863 81a 1.4530 9.92
69a -7.5863 82a 1.5429 2.69
69a -7.5863 84a 1.9730 1.84

74 singlet∆E (eV): 7.99Osc. strength : 4.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
51a -12.4388 72a -3.0049 5.42
54a -11.9110 72a -3.0049 4.5
59a -10.4681 73a -1.6840 6.17
60a -10.3317 73a -1.6840 1.13
66a -8.9217 76a 0.0039 5.58
67a -8.3509 77a 0.7656 5.19
68a -8.2038 79a 1.0920 1.3
69a -7.5863 78a 1.0399 3.06
70a -7.4210 78a 1.0399 1.5
70a -7.4210 80a 1.3070 2.77

75 singlet∆E (eV): 8.00Osc. strength : 2.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
46a -13.2110 72a -3.0049 1.06
51a -12.4388 72a -3.0049 11.98
53a -12.0711 72a -3.0049 1.04
54a -11.9110 72a -3.0049 23.76
57a -11.2966 73a -1.6840 2.55
58a -10.8115 73a -1.6840 2.44
59a -10.4681 73a -1.6840 6.17
65a -9.5086 76a 0.0039 1.07
66a -8.9217 76a 0.0039 1.73
67a -8.3509 77a 0.7656 1.51

76 singlet∆E (eV): 8.04Osc. strength : 7.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
51a -12.4388 72a -3.0049 11.93
54a -11.9110 72a -3.0049 17.8
56a -11.4536 73a -1.6840 1.11
58a -10.8115 73a -1.6840 1.24
59a -10.4681 73a -1.6840 6.2
62a -9.9573 73a -1.6840 1.03
67a -8.3509 77a 0.7656 2.79
67a -8.3509 79a 1.0920 1.37
68a -8.2038 77a 0.7656 4.49
68a -8.2038 79a 1.0920 4.52

77 singlet∆E (eV): 8.07Osc. strength : 6.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
51a -12.4388 72a -3.0049 1.77
54a -11.9110 72a -3.0049 15.57
68a -8.2038 79a 1.0920 2.43
70a -7.4210 78a 1.0399 1.67
70a -7.4210 81a 1.4530 6.89
71a -6.4115 82a 1.5429 1.39
71a -6.4115 85a 2.2075 5.91
71a -6.4115 87a 2.3301 3.4
71a -6.4115 88a 2.5547 43.94
71a -6.4115 89a 2.7547 3.18

78 singlet∆E (eV): 8.10Osc. strength : 6.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -12.7418 72a -3.0049 1.12
51a -12.4388 72a -3.0049 5.72
54a -11.9110 72a -3.0049 6.04
58a -10.8115 73a -1.6840 2.6
61a -10.1977 73a -1.6840 1.22
65a -9.5086 74a -0.5791 1.3
65a -9.5086 76a 0.0039 1.72
67a -8.3509 77a 0.7656 7.09
68a -8.2038 77a 0.7656 1.07
68a -8.2038 78a 1.0399 1.96

79 singlet∆E (eV): 8.11Osc. strength : 1.16E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -12.7418 72a -3.0049 2.28
51a -12.4388 72a -3.0049 9.25
54a -11.9110 72a -3.0049 1.79
58a -10.8115 73a -1.6840 3.25
61a -10.1977 73a -1.6840 1.39
62a -9.9573 73a -1.6840 1.29
63a -9.7609 73a -1.6840 1
65a -9.5086 74a -0.5791 3.39
65a -9.5086 76a 0.0039 2.01
68a -8.2038 76a 0.0039 1.21

80 singlet∆E (eV): 8.13Osc. strength : 4.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -7.5863 78a 1.0399 21.93
69a -7.5863 79a 1.0920 2.97
69a -7.5863 80a 1.3070 1.37
69a -7.5863 81a 1.4530 13.75
69a -7.5863 82a 1.5429 44.8
69a -7.5863 85a 2.2075 1.33
70a -7.4210 81a 1.4530 2.01
70a -7.4210 82a 1.5429 3.06

81 singlet∆E (eV): 8.15Osc. strength : 2.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
46a -13.2110 72a -3.0049 1.69
47a -13.0456 72a -3.0049 1.06
49a -12.7418 72a -3.0049 1.4
50a -12.5485 72a -3.0049 2.32
55a -11.5258 73a -1.6840 2.98
56a -11.4536 73a -1.6840 3.61
60a -10.3317 73a -1.6840 2.37
60a -10.3317 74a -0.5791 3.13
61a -10.1977 74a -0.5791 1.13
62a -9.9573 74a -0.5791 1.11

82 singlet∆E (eV): 8.16Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -12.7418 72a -3.0049 19.88
50a -12.5485 72a -3.0049 5.52
51a -12.4388 72a -3.0049 2.7
52a -12.1590 72a -3.0049 7.82
53a -12.0711 72a -3.0049 1.83
54a -11.9110 72a -3.0049 2.23
55a -11.5258 73a -1.6840 3.44
56a -11.4536 72a -3.0049 1.11
57a -11.2966 73a -1.6840 11.93
61a -10.1977 76a 0.0039 1.06

83 singlet∆E (eV): 8.18Osc. strength : 7.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -12.7418 72a -3.0049 1.73
52a -12.1590 72a -3.0049 1.24
53a -12.0711 72a -3.0049 1.32
57a -11.2966 73a -1.6840 2
64a -9.6365 76a 0.0039 1.2
65a -9.5086 74a -0.5791 12.5
65a -9.5086 76a 0.0039 2
68a -8.2038 78a 1.0399 10.61
71a -6.4115 86a 2.2868 4.22
71a -6.4115 87a 2.3301 4.37

84 singlet∆E (eV): 8.20Osc. strength : 1.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
46a -13.2110 72a -3.0049 1.32
49a -12.7418 72a -3.0049 1.42
56a -11.4536 73a -1.6840 2.99
57a -11.2966 73a -1.6840 2.5
60a -10.3317 73a -1.6840 1.48
62a -9.9573 74a -0.5791 1.04
63a -9.7609 74a -0.5791 2.34
63a -9.7609 76a 0.0039 2.27
64a -9.6365 74a -0.5791 14.53
64a -9.6365 76a 0.0039 2.62

85 singlet∆E (eV): 8.22Osc. strength : 3.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
46a -13.2110 72a -3.0049 1.58
51a -12.4388 72a -3.0049 1.06
55a -11.5258 73a -1.6840 1.04
56a -11.4536 73a -1.6840 3.35
57a -11.2966 73a -1.6840 2
58a -10.8115 73a -1.6840 8.16
59a -10.4681 73a -1.6840 4
60a -10.3317 73a -1.6840 1.2
60a -10.3317 74a -0.5791 1
60a -10.3317 76a 0.0039 1.04

86 singlet∆E (eV): 8.24Osc. strength : 4.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
51a -12.4388 72a -3.0049 6.27
52a -12.1590 72a -3.0049 2.37
53a -12.0711 72a -3.0049 60.94
54a -11.9110 72a -3.0049 1.02
57a -11.2966 73a -1.6840 2.31
58a -10.8115 73a -1.6840 10.48
64a -9.6365 74a -0.5791 1.3
71a -6.4115 91a 2.9403 2.07

87 singlet∆E (eV): 8.25Osc. strength : 2.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
51a -12.4388 72a -3.0049 7.79
52a -12.1590 72a -3.0049 3.07
57a -11.2966 73a -1.6840 1
58a -10.8115 73a -1.6840 16.89
61a -10.1977 73a -1.6840 1.77
62a -9.9573 74a -0.5791 1.02
64a -9.6365 74a -0.5791 4.1
68a -8.2038 78a 1.0399 13.02
68a -8.2038 79a 1.0920 3.2
71a -6.4115 86a 2.2868 2.35

88 singlet∆E (eV): 8.27Osc. strength : 7.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
51a -12.4388 72a -3.0049 5.6
52a -12.1590 72a -3.0049 3.46
53a -12.0711 72a -3.0049 9.93
58a -10.8115 73a -1.6840 13.16
62a -9.9573 74a -0.5791 5.19
63a -9.7609 74a -0.5791 2.44
64a -9.6365 74a -0.5791 21.43
66a -8.9217 77a 0.7656 2.1
66a -8.9217 79a 1.0920 1.82
67a -8.3509 77a 0.7656 1.58

89 singlet∆E (eV): 8.30Osc. strength : 1.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
45a -13.2906 72a -3.0049 1.15
49a -12.7418 72a -3.0049 7.68
53a -12.0711 72a -3.0049 6.39
55a -11.5258 73a -1.6840 1.11
57a -11.2966 73a -1.6840 1.72
66a -8.9217 77a 0.7656 16.45
66a -8.9217 79a 1.0920 15.93
66a -8.9217 80a 1.3070 7.35
66a -8.9217 81a 1.4530 1.41
66a -8.9217 82a 1.5429 5.4

90 singlet∆E (eV): 8.31Osc. strength : 7.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -12.5485 72a -3.0049 1.89
58a -10.8115 73a -1.6840 1.96
60a -10.3317 75a -0.4533 1.88
62a -9.9573 74a -0.5791 5.49
62a -9.9573 75a -0.4533 1.72
63a -9.7609 74a -0.5791 4.51
63a -9.7609 75a -0.4533 2.24
63a -9.7609 76a 0.0039 1.06
64a -9.6365 74a -0.5791 10.39
64a -9.6365 75a -0.4533 5.8

91 singlet∆E (eV): 8.31Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -12.7418 72a -3.0049 2.86
51a -12.4388 72a -3.0049 1.13
62a -9.9573 74a -0.5791 4.47
63a -9.7609 74a -0.5791 3.7
63a -9.7609 75a -0.4533 1.1
64a -9.6365 74a -0.5791 10.3
64a -9.6365 75a -0.4533 5.97
65a -9.5086 75a -0.4533 25.63
66a -8.9217 77a 0.7656 1.08
67a -8.3509 77a 0.7656 5.44

92 singlet∆E (eV): 8.33Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -8.3509 79a 1.0920 2.45
68a -8.2038 79a 1.0920 5.49
70a -7.4210 81a 1.4530 3.73
70a -7.4210 82a 1.5429 1.91
70a -7.4210 83a 1.8543 60.92
70a -7.4210 86a 2.2868 4.42
70a -7.4210 87a 2.3301 1.92
71a -6.4115 86a 2.2868 1.14

93 singlet∆E (eV): 8.35Osc. strength : 2.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -12.7418 72a -3.0049 2
53a -12.0711 72a -3.0049 1.82
54a -11.9110 72a -3.0049 2.43
55a -11.5258 73a -1.6840 1.54
62a -9.9573 75a -0.4533 1
64a -9.6365 75a -0.4533 1.56
65a -9.5086 75a -0.4533 13.97
67a -8.3509 77a 0.7656 13.18
67a -8.3509 79a 1.0920 4.54
67a -8.3509 82a 1.5429 1.83

94 singlet∆E (eV): 8.36Osc. strength : 6.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -12.5485 72a -3.0049 10.41
56a -11.4536 73a -1.6840 1.3
57a -11.2966 73a -1.6840 2.06
58a -10.8115 73a -1.6840 2.91
64a -9.6365 74a -0.5791 1.2
65a -9.5086 75a -0.4533 1.35
65a -9.5086 76a 0.0039 1.99
67a -8.3509 77a 0.7656 3.89
67a -8.3509 79a 1.0920 13.86
68a -8.2038 77a 0.7656 1.92

95 singlet∆E (eV): 8.36Osc. strength : 2.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -12.5485 72a -3.0049 2.55
58a -10.8115 73a -1.6840 1.28
64a -9.6365 74a -0.5791 1.18
65a -9.5086 75a -0.4533 1.57
67a -8.3509 79a 1.0920 1.13
69a -7.5863 78a 1.0399 4.34
69a -7.5863 81a 1.4530 33.88
69a -7.5863 82a 1.5429 25.11
69a -7.5863 83a 1.8543 5.75
69a -7.5863 84a 1.9730 5.86

96 singlet∆E (eV): 8.42Osc. strength : 1.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -11.4536 73a -1.6840 5.09
60a -10.3317 75a -0.4533 2.59
62a -9.9573 75a -0.4533 14.71
63a -9.7609 75a -0.4533 9.24
64a -9.6365 75a -0.4533 48.29
64a -9.6365 76a 0.0039 2.05
65a -9.5086 76a 0.0039 2.75

97 singlet∆E (eV): 8.43Osc. strength : 2.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
46a -13.2110 72a -3.0049 3.96
49a -12.7418 72a -3.0049 16.98
50a -12.5485 72a -3.0049 7.42
51a -12.4388 72a -3.0049 1.27
52a -12.1590 72a -3.0049 4.37
52a -12.1590 73a -1.6840 1.08
55a -11.5258 73a -1.6840 3.02
56a -11.4536 73a -1.6840 8.86
57a -11.2966 73a -1.6840 6.24
58a -10.8115 73a -1.6840 1.83

98 singlet∆E (eV): 8.48Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
46a -13.2110 72a -3.0049 1.12
47a -13.0456 72a -3.0049 2.96
50a -12.5485 72a -3.0049 16.57
56a -11.4536 73a -1.6840 1.5
57a -11.2966 73a -1.6840 3.28
60a -10.3317 74a -0.5791 1.71
61a -10.1977 74a -0.5791 1.9
62a -9.9573 74a -0.5791 2.12
62a -9.9573 75a -0.4533 2.26
63a -9.7609 74a -0.5791 4.7

99 singlet∆E (eV): 8.48Osc. strength : 1.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
47a -13.0456 72a -3.0049 2.02
49a -12.7418 72a -3.0049 1.56
50a -12.5485 72a -3.0049 11.78
52a -12.1590 72a -3.0049 1.02
57a -11.2966 73a -1.6840 1.04
63a -9.7609 74a -0.5791 2.15
64a -9.6365 76a 0.0039 1.01
65a -9.5086 76a 0.0039 2.36
69a -7.5863 81a 1.4530 5.17
69a -7.5863 83a 1.8543 42.48

100 singlet∆E (eV): 8.51Osc. strength : 2.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -11.4536 73a -1.6840 2.7
60a -10.3317 74a -0.5791 2.82
63a -9.7609 74a -0.5791 1.25
63a -9.7609 76a 0.0039 2.95
67a -8.3509 79a 1.0920 1.53
70a -7.4210 81a 1.4530 1.47
70a -7.4210 84a 1.9730 9.69
70a -7.4210 85a 2.2075 20.32
70a -7.4210 87a 2.3301 7.32
71a -6.4115 89a 2.7547 6.71

Final results

Total Energy -918.50637074 Eh
Final Single Point Energy -918.40874393
Nuclear Repulsion 1568.80205244 Eh
Dispersion correction -0.006387703 Eh

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