GENERAL INFO

Title: /Testing_functionals_for_UV 1_M06_Open_UV
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321388
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 1.381903
C1 H22 1.082148
C1 C2 1.384444
C2 C3 1.386604
C2 H23 1.082158
C3 C4 1.380968
C3 H24 1.082290
C4 C5 1.395633
C4 H25 1.083276
C5 C7 1.457062
C5 C6 1.394786
C6 H26 1.083569
C7 H27 1.088045
C7 C8 1.342489
C8 C9 1.480326
C8 C11 1.458735
C9 O13 1.186693
C9 O10 1.374172
O10 C12 1.378781
C11 C15 1.351462
C11 C12 1.479690
C12 O14 1.189252
C15 C16 1.446052
C15 H28 1.085119
C16 C17 1.403442
C16 C21 1.400299
C17 C18 1.378395
C17 H29 1.084409
C18 C19 1.385364
C18 H30 1.082070
C19 H31 1.082432
C19 C20 1.386080
C20 C21 1.380452
C20 H32 1.082195
C21 H33 1.079038

Total SCF energy

Value Units
Total Energy -918.52178509 Eh
Nuclear Repulsion 1490.67073015 Eh
Electronic Energy -2409.19251524 Eh
One Electron Energy -4207.12617193 Eh
Two Electron Energy 1797.93365669 Eh
Potential Energy -1833.00000901 Eh
Kinetic Energy 914.47822392 Eh
Virial Ratio 2.00442171
Dispersion correction -0.005596895 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.24039 12.03876 -2.20163
y -11.59524 9.99172 -1.60352
z 1.82573 -1.51147 0.31426
μ [Debye] 6.96898

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 -33.755532 0.00 0 0.0000
1 singlet -33.633888 3.31 26698 374.568 5.05E-01 -1.49 1.98 -2.95E-01 2.49
2 singlet -33.607096 4.04 32578 306.960 3.92E-02 3.88E-01 -4.94E-01 2.06E-02 6.29E-01
3 singlet -33.606269 4.06 32759 305.259 8.52E-03 2.61E-01 -1.09E-01 -7.40E-02 2.92E-01
4 singlet -33.601720 4.19 33758 296.231 2.42E-02 -5.25E-02 4.71E-01 1.05E-01 4.86E-01
5 singlet -33.599418 4.25 34263 291.863 3.34E-02 -5.46E-01 -1.12E-01 9.83E-02 5.66E-01
6 singlet -33.588825 4.54 36588 273.317 6.53E-03 -2.09E-01 1.21E-01 9.50E-03 2.42E-01
7 singlet -33.586863 4.59 37018 270.138 5.76E-01 -1.34 -1.81 2.04E-01 2.26
8 singlet -33.573995 4.94 39843 250.990 4.39E-02 -4.26E-01 4.05E-01 1.29E-01 6.02E-01
9 singlet -33.571896 5.00 40303 248.121 2.82E-03 3.24E-02 -1.47E-01 -1.46E-02 1.52E-01
10 singlet -33.567067 5.13 41363 241.763 1.46E-02 -1.36E-01 -3.03E-01 7.48E-02 3.41E-01
11 singlet -33.563832 5.22 42073 237.684 8.95E-03 -2.23E-01 -1.38E-01 3.08E-02 2.64E-01
12 singlet -33.559392 5.34 43048 232.304 3.77E-02 5.26E-01 5.05E-02 9.36E-02 5.37E-01
13 singlet -33.556208 5.42 43746 228.593 4.28E-02 -4.48E-01 2.65E-01 2.24E-01 5.67E-01
14 singlet -33.554913 5.46 44031 227.117 5.22E-02 3.81E-01 4.77E-01 -1.34E-01 6.25E-01
15 singlet -33.552981 5.51 44455 224.950 1.31E-02 2.06E-01 2.30E-01 3.87E-02 3.12E-01
16 singlet -33.550447 5.58 45011 222.171 4.01E-02 -7.52E-02 5.36E-01 6.30E-03 5.42E-01
17 singlet -33.542809 5.79 46687 214.193 5.55E-03 1.94E-01 3.48E-02 -7.45E-03 1.97E-01
18 singlet -33.540703 5.85 47149 212.094 3.21E-03 1.05E-01 8.67E-02 -6.08E-02 1.49E-01
19 singlet -33.537343 5.94 47887 208.828 4.09E-03 -1.54E-01 -3.75E-02 5.24E-02 1.67E-01
20 singlet -33.533725 6.04 48681 205.422 1.82E-02 1.74E-01 -2.23E-01 -2.07E-01 3.51E-01
21 singlet -33.528421 6.18 49845 200.624 3.07E-02 4.09E-01 1.85E-01 -3.15E-02 4.50E-01
22 singlet -33.527170 6.21 50120 199.525 1.89E-03 5.14E-02 -9.90E-02 4.34E-03 1.11E-01
23 singlet -33.525514 6.26 50483 198.089 8.54E-03 -7.43E-02 -2.07E-01 8.39E-02 2.36E-01
24 singlet -33.522366 6.34 51174 195.414 2.03E-02 -3.58E-01 -3.41E-03 4.97E-02 3.61E-01
25 singlet -33.521880 6.36 51281 195.008 9.61E-04 -7.45E-02 2.46E-02 3.36E-03 7.85E-02
26 singlet -33.521314 6.37 51405 194.537 2.87E-02 -1.85E-01 3.81E-01 -6.35E-02 4.28E-01
27 singlet -33.518818 6.44 51953 192.485 1.73E-01 9.52E-01 4.39E-01 -4.34E-03 1.04
28 singlet -33.516370 6.51 52490 190.515 3.32E-01 -5.41E-01 -1.33 1.16E-01 1.44
29 singlet -33.514263 6.57 52952 188.851 8.07E-03 -2.22E-01 2.25E-02 5.85E-03 2.24E-01
30 singlet -33.510171 6.68 53850 185.701 2.75E-02 3.42E-01 -1.95E-01 -1.12E-01 4.10E-01
31 singlet -33.508887 6.71 54132 184.735 6.97E-03 -1.58E-01 -2.47E-02 1.29E-01 2.05E-01
32 singlet -33.507791 6.74 54373 183.918 4.97E-02 2.75E-01 -4.65E-01 -9.27E-02 5.49E-01
33 singlet -33.507154 6.76 54512 183.446 7.95E-02 -3.26E-01 6.08E-01 5.38E-02 6.93E-01
34 singlet -33.506289 6.78 54702 182.809 3.87E-03 -4.77E-02 1.43E-01 1.87E-02 1.52E-01
35 singlet -33.503706 6.85 55269 180.935 1.51E-01 8.66E-01 -3.72E-01 -9.89E-02 9.48E-01
36 singlet -33.503533 6.86 55307 180.810 3.13E-02 -2.81E-01 -3.07E-01 1.13E-01 4.32E-01
37 singlet -33.501502 6.91 55753 179.364 2.44E-02 2.90E-01 -5.81E-02 2.38E-01 3.80E-01
38 singlet -33.500451 6.94 55984 178.625 5.21E-03 -8.36E-02 -5.36E-02 1.44E-01 1.75E-01
39 singlet -33.499423 6.97 56209 177.909 4.48E-03 -2.36E-02 1.36E-01 8.39E-02 1.62E-01
40 singlet -33.496840 7.04 56776 176.132 1.08E-01 4.87E-01 6.04E-01 -1.53E-01 7.91E-01
41 singlet -33.496027 7.06 56955 175.580 2.04E-02 1.39E-02 -3.07E-01 -1.52E-01 3.44E-01
42 singlet -33.491907 7.17 57859 172.836 1.57E-01 8.96E-01 -3.07E-01 2.18E-02 9.47E-01
43 singlet -33.491106 7.20 58035 172.313 3.79E-03 -9.05E-03 4.61E-02 -1.38E-01 1.46E-01
44 singlet -33.490454 7.21 58178 171.889 3.19E-02 1.50E-01 3.90E-01 7.33E-02 4.25E-01
45 singlet -33.490147 7.22 58245 171.690 1.09E-02 -1.18E-01 -1.97E-01 -9.55E-02 2.49E-01
46 singlet -33.489692 7.23 58345 171.396 2.12E-03 5.88E-02 -6.09E-04 9.22E-02 1.09E-01
47 singlet -33.489274 7.25 58437 171.127 2.18E-02 -1.42E-01 -3.06E-01 -9.50E-02 3.50E-01
48 singlet -33.487544 7.29 58816 170.022 2.68E-02 -1.02E-01 3.51E-01 -1.27E-01 3.87E-01
49 singlet -33.486946 7.31 58948 169.644 7.40E-03 -1.93E-01 -6.15E-03 -6.33E-02 2.03E-01
50 singlet -33.485760 7.34 59208 168.898 1.22E-02 1.49E-01 -1.89E-01 1.00E-01 2.61E-01
51 singlet -33.484074 7.39 59578 167.849 1.44E-01 7.58E-01 -4.68E-01 -6.35E-02 8.93E-01
52 singlet -33.483287 7.41 59751 167.364 1.04E-01 -1.47E-01 7.38E-01 -7.85E-02 7.57E-01
53 singlet -33.482070 7.44 60018 166.619 1.20E-01 -1.56E-01 7.94E-01 7.34E-02 8.13E-01
54 singlet -33.481760 7.45 60086 166.430 1.68E-01 -6.93E-01 5.46E-01 3.78E-01 9.60E-01
55 singlet -33.481285 7.46 60190 166.142 4.62E-03 -2.03E-02 1.53E-01 3.59E-02 1.59E-01
56 singlet -33.479887 7.50 60497 165.300 3.89E-02 -1.01E-01 2.90E-02 4.48E-01 4.60E-01
57 singlet -33.479248 7.52 60637 164.917 7.07E-02 3.83E-01 -2.35E-01 -4.25E-01 6.19E-01
58 singlet -33.478210 7.55 60865 164.300 1.15E-01 4.11E-01 -6.18E-01 -2.75E-01 7.91E-01
59 singlet -33.477975 7.55 60917 164.161 6.66E-02 -1.74E-01 4.17E-01 3.93E-01 6.00E-01
60 singlet -33.476606 7.59 61217 163.355 6.74E-03 -1.13E-01 -1.52E-01 -5.91E-03 1.90E-01
61 singlet -33.476181 7.60 61310 163.107 1.16E-02 -1.27E-01 1.89E-01 -1.01E-01 2.49E-01
62 singlet -33.474365 7.65 61709 162.053 1.33E-01 -8.10E-01 1.00E-01 2.09E-01 8.43E-01
63 singlet -33.472581 7.70 62100 161.031 4.86E-02 1.72E-01 -4.14E-01 -2.38E-01 5.08E-01
64 singlet -33.471651 7.72 62304 160.504 1.53E-01 7.52E-01 -2.40E-01 -4.30E-01 8.99E-01
65 singlet -33.470977 7.74 62452 160.123 2.00E-01 8.99E-01 4.80E-01 -1.38E-01 1.02
66 singlet -33.470432 7.76 62572 159.817 1.12E-01 4.01E-01 6.15E-01 2.23E-01 7.67E-01
67 singlet -33.470138 7.77 62637 159.653 7.65E-02 -6.12E-01 -1.48E-01 7.03E-02 6.34E-01
68 singlet -33.469294 7.79 62822 159.182 8.61E-02 6.49E-01 1.71E-01 -2.50E-04 6.71E-01
69 singlet -33.467755 7.83 63159 158.331 3.07E-01 8.11E-01 9.61E-01 -1.44E-01 1.26
70 singlet -33.467105 7.85 63302 157.974 2.06E-02 -2.91E-01 -1.17E-01 -9.24E-02 3.27E-01
71 singlet -33.465024 7.91 63759 156.842 5.60E-03 8.04E-03 1.68E-01 2.08E-02 1.70E-01
72 singlet -33.464797 7.91 63809 156.720 5.16E-02 4.53E-01 2.37E-01 6.65E-02 5.16E-01
73 singlet -33.463512 7.95 64091 156.030 9.09E-03 9.19E-02 1.82E-01 -6.91E-02 2.16E-01
74 singlet -33.462486 7.97 64316 155.484 8.64E-04 -2.92E-02 -6.19E-03 -5.94E-02 6.65E-02
75 singlet -33.462402 7.98 64334 155.440 4.66E-02 -7.41E-02 -2.90E-01 -3.85E-01 4.88E-01
76 singlet -33.461656 8.00 64498 155.045 9.27E-03 1.36E-01 2.30E-02 -1.68E-01 2.17E-01
77 singlet -33.460961 8.02 64651 154.679 2.03E-04 -1.09E-02 -1.48E-02 2.63E-02 3.20E-02
78 singlet -33.459943 8.04 64874 154.146 3.64E-02 -2.51E-01 3.47E-01 2.68E-02 4.29E-01
79 singlet -33.459539 8.05 64963 153.936 4.87E-03 -9.01E-02 4.74E-02 1.19E-01 1.57E-01
80 singlet -33.458944 8.07 65093 153.627 1.74E-02 1.70E-01 -2.10E-01 -1.22E-01 2.97E-01
81 singlet -33.456971 8.12 65526 152.612 2.78E-02 1.56E-01 -3.18E-01 1.16E-01 3.73E-01
82 singlet -33.455798 8.16 65784 152.015 3.84E-03 -9.93E-02 6.07E-02 -7.53E-02 1.38E-01
83 singlet -33.455497 8.16 65850 151.862 8.43E-03 1.30E-01 -1.40E-01 7.21E-02 2.05E-01
84 singlet -33.454985 8.18 65962 151.604 1.25E-02 1.35E-02 -9.88E-02 2.29E-01 2.49E-01
85 singlet -33.454516 8.19 66065 151.367 7.22E-03 8.72E-02 1.44E-01 8.61E-02 1.89E-01
86 singlet -33.454227 8.20 66129 151.222 2.07E-03 -2.87E-02 8.99E-02 -3.76E-02 1.01E-01
87 singlet -33.453473 8.22 66294 150.845 2.36E-02 3.41E-01 3.03E-02 6.70E-03 3.42E-01
88 singlet -33.451587 8.27 66708 149.909 9.23E-04 -3.83E-02 -3.04E-02 4.64E-02 6.75E-02
89 singlet -33.448829 8.35 67313 148.560 4.39E-03 -6.14E-02 1.32E-01 1.31E-02 1.46E-01
90 singlet -33.447593 8.38 67585 147.964 2.61E-03 7.83E-02 6.90E-02 4.29E-02 1.12E-01
91 singlet -33.446830 8.40 67752 147.599 3.72E-03 8.47E-02 1.04E-01 -8.54E-03 1.34E-01
92 singlet -33.446521 8.41 67820 147.451 4.72E-03 -3.50E-02 5.10E-02 -1.38E-01 1.51E-01
93 singlet -33.445495 8.44 68045 146.963 1.62E-02 1.63E-01 -1.93E-01 -1.21E-01 2.80E-01
94 singlet -33.444893 8.45 68177 146.678 5.52E-02 1.16E-01 -4.94E-01 -9.35E-02 5.16E-01
95 singlet -33.444614 8.46 68238 146.547 1.27E-02 1.30E-01 -1.18E-01 -1.73E-01 2.47E-01
96 singlet -33.444196 8.47 68330 146.350 1.46E-02 -2.41E-01 1.06E-01 -3.11E-02 2.65E-01
97 singlet -33.444036 8.48 68365 146.274 1.94E-02 2.91E-01 -6.32E-02 -6.58E-02 3.05E-01
98 singlet -33.443103 8.50 68570 145.838 2.07E-02 1.10E-01 -2.93E-01 -3.72E-02 3.15E-01
99 singlet -33.442333 8.52 68739 145.479 1.06E-02 1.34E-01 1.19E-01 -1.36E-01 2.25E-01
100 singlet -33.442095 8.53 68791 145.369 8.05E-04 -4.04E-02 -4.71E-02 -7.10E-04 6.21E-02

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.31Osc. strength : 5.05E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -7.8203 72a -2.8102 2.29
71a -6.6756 72a -2.8102 94.29

2 singlet∆E (eV): 4.04Osc. strength : 3.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -8.7364 73a -1.7208 1.36
67a -8.2390 72a -2.8102 14.27
69a -7.8203 72a -2.8102 49.17
70a -7.7456 72a -2.8102 2.18
71a -6.6756 73a -1.7208 28.61

3 singlet∆E (eV): 4.06Osc. strength : 8.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -8.2390 72a -2.8102 1.24
69a -7.8203 72a -2.8102 1.05
69a -7.8203 75a -0.5942 1.42
70a -7.7456 72a -2.8102 87.84
70a -7.7456 73a -1.7208 1.16
71a -6.6756 75a -0.5942 5.03

4 singlet∆E (eV): 4.19Osc. strength : 2.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -8.2390 72a -2.8102 4.01
68a -7.9182 72a -2.8102 80.11
69a -7.8203 74a -0.7962 1.66
71a -6.6756 73a -1.7208 6.02
71a -6.6756 74a -0.7962 4.43

5 singlet∆E (eV): 4.25Osc. strength : 3.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -8.7364 72a -2.8102 1.14
67a -8.2390 72a -2.8102 61.01
68a -7.9182 72a -2.8102 8.42
69a -7.8203 72a -2.8102 1.28
71a -6.6756 73a -1.7208 22.3

6 singlet∆E (eV): 4.54Osc. strength : 6.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -8.8465 72a -2.8102 15.28
66a -8.7364 72a -2.8102 45.02
67a -8.2390 72a -2.8102 2.67
67a -8.2390 73a -1.7208 25.45
67a -8.2390 76a -0.3026 2.15
69a -7.8203 73a -1.7208 5.74

7 singlet∆E (eV): 4.59Osc. strength : 5.76E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
62a -10.1103 72a -2.8102 1.25
67a -8.2390 72a -2.8102 9.82
68a -7.9182 72a -2.8102 1.68
69a -7.8203 72a -2.8102 38.16
71a -6.6756 73a -1.7208 35.87
71a -6.6756 75a -0.5942 1.37
71a -6.6756 76a -0.3026 2.46

8 singlet∆E (eV): 4.94Osc. strength : 4.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -8.2390 73a -1.7208 1.18
68a -7.9182 72a -2.8102 6.69
68a -7.9182 73a -1.7208 14.18
68a -7.9182 76a -0.3026 3.04
69a -7.8203 74a -0.7962 1.05
71a -6.6756 74a -0.7962 71

9 singlet∆E (eV): 5.00Osc. strength : 2.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -8.8465 72a -2.8102 7.47
66a -8.7364 72a -2.8102 25.9
67a -8.2390 73a -1.7208 33.26
67a -8.2390 76a -0.3026 2.26
69a -7.8203 73a -1.7208 25

10 singlet∆E (eV): 5.13Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -7.8203 75a -0.5942 1.1
70a -7.7456 72a -2.8102 6.44
70a -7.7456 73a -1.7208 45.58
70a -7.7456 77a 0.0272 2.8
71a -6.6756 75a -0.5942 40.54

11 singlet∆E (eV): 5.22Osc. strength : 8.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -8.8465 72a -2.8102 49.34
66a -8.7364 72a -2.8102 19.08
67a -8.2390 73a -1.7208 1.53
69a -7.8203 73a -1.7208 2.76
70a -7.7456 75a -0.5942 1.33
71a -6.6756 76a -0.3026 7.89
71a -6.6756 77a 0.0272 11.2

12 singlet∆E (eV): 5.34Osc. strength : 3.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -8.8465 72a -2.8102 9.96
65a -8.8465 73a -1.7208 2.2
66a -8.7364 73a -1.7208 1.5
67a -8.2390 73a -1.7208 23.03
68a -7.9182 73a -1.7208 1.36
69a -7.8203 73a -1.7208 52.99
71a -6.6756 74a -0.7962 1.15
71a -6.6756 76a -0.3026 1.64

13 singlet∆E (eV): 5.42Osc. strength : 4.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -8.8465 74a -0.7962 1.15
66a -8.7364 73a -1.7208 1.99
67a -8.2390 73a -1.7208 1.2
68a -7.9182 73a -1.7208 61.79
69a -7.8203 73a -1.7208 1.45
69a -7.8203 74a -0.7962 8.4
70a -7.7456 73a -1.7208 2.2
71a -6.6756 74a -0.7962 14.89
71a -6.6756 75a -0.5942 2.6

14 singlet∆E (eV): 5.46Osc. strength : 5.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -7.9182 73a -1.7208 2.73
69a -7.8203 73a -1.7208 1.11
70a -7.7456 73a -1.7208 43.18
70a -7.7456 77a 0.0272 3.08
71a -6.6756 75a -0.5942 39.39
71a -6.6756 76a -0.3026 2.95

15 singlet∆E (eV): 5.51Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -8.8465 73a -1.7208 19.87
65a -8.8465 76a -0.3026 1.21
66a -8.7364 73a -1.7208 57.61
66a -8.7364 76a -0.3026 2.99
67a -8.2390 72a -2.8102 4.23
67a -8.2390 73a -1.7208 1.75
68a -7.9182 73a -1.7208 2.52
69a -7.8203 73a -1.7208 1.06
71a -6.6756 74a -0.7962 1.01

16 singlet∆E (eV): 5.58Osc. strength : 4.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
64a -9.5274 72a -2.8102 3.97
65a -8.8465 72a -2.8102 2.42
66a -8.7364 73a -1.7208 2.11
68a -7.9182 74a -0.7962 4.82
69a -7.8203 73a -1.7208 2.43
70a -7.7456 73a -1.7208 2.91
71a -6.6756 76a -0.3026 69.18
71a -6.6756 77a 0.0272 3.38

17 singlet∆E (eV): 5.79Osc. strength : 5.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -9.9150 72a -2.8102 39.2
63a -9.9150 73a -1.7208 2.31
64a -9.5274 72a -2.8102 45.91
71a -6.6756 76a -0.3026 1.8
71a -6.6756 77a 0.0272 5.01

18 singlet∆E (eV): 5.85Osc. strength : 3.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -9.9150 72a -2.8102 50.2
63a -9.9150 73a -1.7208 2.33
64a -9.5274 72a -2.8102 28.02
65a -8.8465 72a -2.8102 1.59
68a -7.9182 74a -0.7962 1.51
71a -6.6756 76a -0.3026 1.88
71a -6.6756 77a 0.0272 9.73

19 singlet∆E (eV): 5.94Osc. strength : 4.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -9.9150 72a -2.8102 1.58
64a -9.5274 72a -2.8102 17.84
65a -8.8465 72a -2.8102 3.42
66a -8.7364 72a -2.8102 1.14
68a -7.9182 74a -0.7962 2
69a -7.8203 74a -0.7962 1.81
70a -7.7456 74a -0.7962 1.03
70a -7.7456 75a -0.5942 10.9
71a -6.6756 77a 0.0272 52.44

20 singlet∆E (eV): 6.04Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -8.8465 74a -0.7962 1.53
68a -7.9182 73a -1.7208 11.37
68a -7.9182 76a -0.3026 27.4
68a -7.9182 77a 0.0272 3.17
69a -7.8203 74a -0.7962 45

21 singlet∆E (eV): 6.18Osc. strength : 3.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -10.4279 72a -2.8102 1.01
60a -10.3745 72a -2.8102 1.77
61a -10.2273 72a -2.8102 12.31
62a -10.1103 72a -2.8102 3.84
65a -8.8465 73a -1.7208 45.51
66a -8.7364 73a -1.7208 17.35
68a -7.9182 74a -0.7962 5.42
69a -7.8203 74a -0.7962 1.12
70a -7.7456 75a -0.5942 1.3

22 singlet∆E (eV): 6.21Osc. strength : 1.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -8.8465 73a -1.7208 1.49
65a -8.8465 75a -0.5942 1.82
66a -8.7364 75a -0.5942 2.26
69a -7.8203 75a -0.5942 42.76
70a -7.7456 74a -0.7962 16.34
70a -7.7456 76a -0.3026 6.55
70a -7.7456 77a 0.0272 16.48
71a -6.6756 75a -0.5942 4.29

23 singlet∆E (eV): 6.26Osc. strength : 8.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -10.3745 72a -2.8102 18.63
61a -10.2273 72a -2.8102 46.91
61a -10.2273 73a -1.7208 3.44
62a -10.1103 72a -2.8102 17.54
68a -7.9182 74a -0.7962 2.28

24 singlet∆E (eV): 6.34Osc. strength : 2.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -10.4279 72a -2.8102 38.35
59a -10.4279 73a -1.7208 3.13
60a -10.3745 72a -2.8102 23.98
61a -10.2273 72a -2.8102 7.92
65a -8.8465 73a -1.7208 4.26
66a -8.7364 73a -1.7208 1.83
68a -7.9182 74a -0.7962 2.03
70a -7.7456 74a -0.7962 10.9

25 singlet∆E (eV): 6.36Osc. strength : 9.61E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -10.4279 72a -2.8102 6.81
60a -10.3745 72a -2.8102 1.22
61a -10.2273 72a -2.8102 2.18
65a -8.8465 73a -1.7208 1.36
69a -7.8203 74a -0.7962 1.01
69a -7.8203 75a -0.5942 7.86
70a -7.7456 74a -0.7962 67.76
70a -7.7456 76a -0.3026 2.58
70a -7.7456 77a 0.0272 4.71

26 singlet∆E (eV): 6.37Osc. strength : 2.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -10.4279 72a -2.8102 37.62
60a -10.3745 72a -2.8102 38.37
60a -10.3745 73a -1.7208 5.37
61a -10.2273 72a -2.8102 5.24
62a -10.1103 72a -2.8102 1.62
68a -7.9182 76a -0.3026 1.35
70a -7.7456 75a -0.5942 1.9

27 singlet∆E (eV): 6.44Osc. strength : 1.73E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
62a -10.1103 72a -2.8102 13.97
65a -8.8465 73a -1.7208 1.62
68a -7.9182 74a -0.7962 30.66
69a -7.8203 76a -0.3026 39.96
71a -6.6756 76a -0.3026 1.09
71a -6.6756 77a 0.0272 1.6

28 singlet∆E (eV): 6.51Osc. strength : 3.32E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -10.4279 72a -2.8102 2.7
61a -10.2273 72a -2.8102 10.83
62a -10.1103 72a -2.8102 30.98
62a -10.1103 73a -1.7208 1.18
65a -8.8465 73a -1.7208 3.02
66a -8.7364 73a -1.7208 1.03
69a -7.8203 75a -0.5942 1.8
69a -7.8203 76a -0.3026 9.21
69a -7.8203 77a 0.0272 1.11
70a -7.7456 75a -0.5942 25.46

29 singlet∆E (eV): 6.57Osc. strength : 8.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -7.8203 76a -0.3026 1.15
71a -6.6756 78a 0.8673 83.67
71a -6.6756 79a 1.0381 3.75
71a -6.6756 80a 1.4687 1.05
71a -6.6756 81a 1.5475 3.55

30 singlet∆E (eV): 6.68Osc. strength : 2.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -8.2390 74a -0.7962 1.77
67a -8.2390 75a -0.5942 4.08
68a -7.9182 75a -0.5942 83.38
69a -7.8203 74a -0.7962 1.76
70a -7.7456 75a -0.5942 1.25

31 singlet∆E (eV): 6.71Osc. strength : 6.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -9.9150 75a -0.5942 2.12
65a -8.8465 75a -0.5942 4.52
66a -8.7364 75a -0.5942 2.64
67a -8.2390 74a -0.7962 15.88
67a -8.2390 75a -0.5942 45.45
68a -7.9182 75a -0.5942 10.75
69a -7.8203 75a -0.5942 6.44
70a -7.7456 76a -0.3026 3.78

32 singlet∆E (eV): 6.74Osc. strength : 4.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
62a -10.1103 72a -2.8102 3.17
65a -8.8465 74a -0.7962 1.72
65a -8.8465 75a -0.5942 1.17
67a -8.2390 74a -0.7962 34.78
67a -8.2390 75a -0.5942 15.31
67a -8.2390 76a -0.3026 2.76
67a -8.2390 77a 0.0272 1.53
68a -7.9182 76a -0.3026 4.3
69a -7.8203 74a -0.7962 4.57
69a -7.8203 75a -0.5942 1.84

33 singlet∆E (eV): 6.76Osc. strength : 7.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
61a -10.2273 72a -2.8102 1.27
62a -10.1103 72a -2.8102 6.66
65a -8.8465 73a -1.7208 1.62
66a -8.7364 74a -0.7962 2.27
67a -8.2390 74a -0.7962 36.39
67a -8.2390 75a -0.5942 1.07
67a -8.2390 76a -0.3026 2.03
68a -7.9182 74a -0.7962 1.37
68a -7.9182 75a -0.5942 1.02
69a -7.8203 77a 0.0272 19.82

34 singlet∆E (eV): 6.78Osc. strength : 3.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -8.2390 74a -0.7962 2.63
67a -8.2390 76a -0.3026 1.27
69a -7.8203 76a -0.3026 1.44
69a -7.8203 78a 0.8673 2.29
71a -6.6756 78a 0.8673 3.4
71a -6.6756 79a 1.0381 77.51
71a -6.6756 82a 1.6591 3.88

35 singlet∆E (eV): 6.85Osc. strength : 1.51E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -10.3745 72a -2.8102 1.31
62a -10.1103 72a -2.8102 1.06
65a -8.8465 74a -0.7962 5.49
65a -8.8465 77a 0.0272 1.48
66a -8.7364 74a -0.7962 3.02
66a -8.7364 77a 0.0272 1.73
67a -8.2390 73a -1.7208 3.64
67a -8.2390 76a -0.3026 38.4
67a -8.2390 77a 0.0272 8.98
68a -7.9182 74a -0.7962 2.66

36 singlet∆E (eV): 6.86Osc. strength : 3.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -8.7364 75a -0.5942 1.93
67a -8.2390 75a -0.5942 6.01
69a -7.8203 75a -0.5942 3.31
69a -7.8203 77a 0.0272 2.73
70a -7.7456 76a -0.3026 73.07
70a -7.7456 77a 0.0272 6.12

37 singlet∆E (eV): 6.91Osc. strength : 2.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
58a -10.9692 72a -2.8102 7.46
62a -10.1103 72a -2.8102 1.51
62a -10.1103 73a -1.7208 3.18
64a -9.5274 73a -1.7208 1.25
65a -8.8465 74a -0.7962 11.64
66a -8.7364 74a -0.7962 12.83
66a -8.7364 76a -0.3026 1.2
67a -8.2390 76a -0.3026 12.46
68a -7.9182 76a -0.3026 7.81
69a -7.8203 74a -0.7962 9.87

38 singlet∆E (eV): 6.94Osc. strength : 5.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
53a -11.9172 72a -2.8102 1.18
55a -11.6742 72a -2.8102 1.09
56a -11.3178 72a -2.8102 3.2
58a -10.9692 72a -2.8102 37.42
60a -10.3745 73a -1.7208 2.21
62a -10.1103 73a -1.7208 1.95
64a -9.5274 73a -1.7208 2.56
65a -8.8465 74a -0.7962 3.92
65a -8.8465 76a -0.3026 1.18
66a -8.7364 73a -1.7208 2.05

39 singlet∆E (eV): 6.97Osc. strength : 4.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
58a -10.9692 72a -2.8102 12.85
62a -10.1103 73a -1.7208 6.69
64a -9.5274 73a -1.7208 42.38
67a -8.2390 76a -0.3026 1.38
69a -7.8203 76a -0.3026 1.4
70a -7.7456 75a -0.5942 1.72
70a -7.7456 76a -0.3026 1.22
71a -6.6756 81a 1.5475 2.37
71a -6.6756 82a 1.6591 2.93
71a -6.6756 83a 1.8850 10.43

40 singlet∆E (eV): 7.04Osc. strength : 1.08E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
58a -10.9692 72a -2.8102 2.81
62a -10.1103 73a -1.7208 2.24
63a -9.9150 75a -0.5942 1.19
65a -8.8465 75a -0.5942 7.91
65a -8.8465 76a -0.3026 1.57
66a -8.7364 75a -0.5942 13.3
66a -8.7364 76a -0.3026 2.23
67a -8.2390 75a -0.5942 1.99
67a -8.2390 76a -0.3026 6.66
67a -8.2390 77a 0.0272 10.16

41 singlet∆E (eV): 7.06Osc. strength : 2.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -11.3178 72a -2.8102 1.12
58a -10.9692 72a -2.8102 12.84
62a -10.1103 73a -1.7208 2.45
63a -9.9150 75a -0.5942 1.07
64a -9.5274 73a -1.7208 2.07
65a -8.8465 75a -0.5942 2.23
65a -8.8465 76a -0.3026 3.15
66a -8.7364 73a -1.7208 1.58
66a -8.7364 74a -0.7962 1.4
66a -8.7364 75a -0.5942 12.07

42 singlet∆E (eV): 7.17Osc. strength : 1.57E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
57a -11.2267 72a -2.8102 1.81
62a -10.1103 73a -1.7208 22.93
63a -9.9150 73a -1.7208 1.12
65a -8.8465 74a -0.7962 2.58
66a -8.7364 75a -0.5942 1.94
67a -8.2390 76a -0.3026 6.88
68a -7.9182 74a -0.7962 5.9
68a -7.9182 76a -0.3026 2.42
68a -7.9182 77a 0.0272 9.78
69a -7.8203 76a -0.3026 14.81

43 singlet∆E (eV): 7.20Osc. strength : 3.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.6742 72a -2.8102 1.74
62a -10.1103 73a -1.7208 3.74
65a -8.8465 74a -0.7962 4.25
68a -7.9182 76a -0.3026 12.74
68a -7.9182 77a 0.0272 52.21
68a -7.9182 78a 0.8673 1.28
71a -6.6756 81a 1.5475 14.53

44 singlet∆E (eV): 7.21Osc. strength : 3.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
58a -10.9692 73a -1.7208 1.13
62a -10.1103 73a -1.7208 20.55
63a -9.9150 72a -2.8102 1.35
63a -9.9150 73a -1.7208 24.54
64a -9.5274 73a -1.7208 13.94
65a -8.8465 74a -0.7962 3.89
66a -8.7364 74a -0.7962 2.7
71a -6.6756 81a 1.5475 15.53
71a -6.6756 82a 1.6591 1.46

45 singlet∆E (eV): 7.22Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -10.3745 74a -0.7962 1.99
63a -9.9150 73a -1.7208 4.5
64a -9.5274 73a -1.7208 1.14
65a -8.8465 74a -0.7962 20.52
66a -8.7364 74a -0.7962 29.92
68a -7.9182 76a -0.3026 1.28
68a -7.9182 77a 0.0272 5.65
69a -7.8203 76a -0.3026 1.17
71a -6.6756 80a 1.4687 2.45
71a -6.6756 81a 1.5475 17.55

46 singlet∆E (eV): 7.23Osc. strength : 2.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.6742 72a -2.8102 1.15
56a -11.3178 72a -2.8102 2.68
63a -9.9150 72a -2.8102 1.17
63a -9.9150 73a -1.7208 17.91
65a -8.8465 74a -0.7962 12.4
66a -8.7364 74a -0.7962 11.36
67a -8.2390 77a 0.0272 1.22
69a -7.8203 79a 1.0381 1.68
71a -6.6756 80a 1.4687 31.68
71a -6.6756 81a 1.5475 4.59

47 singlet∆E (eV): 7.25Osc. strength : 2.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.6742 72a -2.8102 2.63
56a -11.3178 72a -2.8102 2.96
63a -9.9150 73a -1.7208 10.46
64a -9.5274 73a -1.7208 1.77
65a -8.8465 74a -0.7962 5.85
66a -8.7364 74a -0.7962 1.95
67a -8.2390 77a 0.0272 3.18
68a -7.9182 77a 0.0272 1.23
71a -6.6756 80a 1.4687 50.4
71a -6.6756 81a 1.5475 6.41

48 singlet∆E (eV): 7.29Osc. strength : 2.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -11.3178 72a -2.8102 1.39
62a -10.1103 73a -1.7208 2.2
63a -9.9150 73a -1.7208 8.97
64a -9.5274 73a -1.7208 6.29
66a -8.7364 75a -0.5942 1.86
69a -7.8203 78a 0.8673 3.11
71a -6.6756 79a 1.0381 1.92
71a -6.6756 81a 1.5475 4.52
71a -6.6756 82a 1.6591 55.89
71a -6.6756 86a 2.2632 2.4

49 singlet∆E (eV): 7.31Osc. strength : 7.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
54a -11.8701 72a -2.8102 1.44
55a -11.6742 72a -2.8102 34.06
56a -11.3178 72a -2.8102 24.8
58a -10.9692 72a -2.8102 4.65
58a -10.9692 73a -1.7208 1.53
61a -10.2273 73a -1.7208 1.03
63a -9.9150 73a -1.7208 8.61
68a -7.9182 77a 0.0272 1.73
69a -7.8203 77a 0.0272 1.23
71a -6.6756 81a 1.5475 4.24

50 singlet∆E (eV): 7.34Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.6742 72a -2.8102 3.67
56a -11.3178 72a -2.8102 1.49
59a -10.4279 75a -0.5942 2.36
61a -10.2273 73a -1.7208 1.48
62a -10.1103 73a -1.7208 4.62
63a -9.9150 75a -0.5942 3.92
64a -9.5274 73a -1.7208 2.9
65a -8.8465 75a -0.5942 12.42
66a -8.7364 75a -0.5942 20.97
66a -8.7364 76a -0.3026 1.48

51 singlet∆E (eV): 7.39Osc. strength : 1.44E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.6742 72a -2.8102 3.49
59a -10.4279 75a -0.5942 1.46
62a -10.1103 73a -1.7208 3.19
63a -9.9150 73a -1.7208 3.76
63a -9.9150 75a -0.5942 3.73
64a -9.5274 73a -1.7208 8.02
65a -8.8465 75a -0.5942 17.47
66a -8.7364 75a -0.5942 8.06
66a -8.7364 76a -0.3026 2.78
67a -8.2390 75a -0.5942 6.59

52 singlet∆E (eV): 7.41Osc. strength : 1.04E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.6742 72a -2.8102 3.49
56a -11.3178 72a -2.8102 7.27
58a -10.9692 72a -2.8102 1.35
61a -10.2273 72a -2.8102 3.53
61a -10.2273 73a -1.7208 45.89
61a -10.2273 74a -0.7962 1.94
61a -10.2273 76a -0.3026 2.95
64a -9.5274 73a -1.7208 3.84
65a -8.8465 76a -0.3026 4.03
66a -8.7364 75a -0.5942 1.13

53 singlet∆E (eV): 7.44Osc. strength : 1.20E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.6742 72a -2.8102 2.2
56a -11.3178 72a -2.8102 20.57
57a -11.2267 72a -2.8102 5.76
60a -10.3745 72a -2.8102 1.01
60a -10.3745 73a -1.7208 3.41
62a -10.1103 72a -2.8102 1.01
65a -8.8465 73a -1.7208 1.55
66a -8.7364 76a -0.3026 26.58
66a -8.7364 77a 0.0272 1.33
67a -8.2390 77a 0.0272 2.84

54 singlet∆E (eV): 7.45Osc. strength : 1.68E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.6742 72a -2.8102 14.23
56a -11.3178 72a -2.8102 15.28
57a -11.2267 72a -2.8102 1.65
60a -10.3745 73a -1.7208 2.1
61a -10.2273 72a -2.8102 1.41
61a -10.2273 73a -1.7208 12.45
61a -10.2273 74a -0.7962 6.23
61a -10.2273 76a -0.3026 1.09
65a -8.8465 74a -0.7962 2.08
66a -8.7364 74a -0.7962 4.41

55 singlet∆E (eV): 7.46Osc. strength : 4.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
61a -10.2273 73a -1.7208 1.48
66a -8.7364 76a -0.3026 2.59
70a -7.7456 78a 0.8673 36.44
70a -7.7456 79a 1.0381 47.84

56 singlet∆E (eV): 7.50Osc. strength : 3.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.6742 72a -2.8102 7.18
56a -11.3178 72a -2.8102 4.26
57a -11.2267 72a -2.8102 4.46
61a -10.2273 73a -1.7208 6
61a -10.2273 74a -0.7962 4.41
63a -9.9150 73a -1.7208 1
65a -8.8465 74a -0.7962 2.34
65a -8.8465 76a -0.3026 2.35
66a -8.7364 74a -0.7962 2.9
67a -8.2390 77a 0.0272 1.63

57 singlet∆E (eV): 7.52Osc. strength : 7.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.6742 72a -2.8102 3.04
56a -11.3178 72a -2.8102 1.35
57a -11.2267 72a -2.8102 16.16
61a -10.2273 73a -1.7208 1.11
61a -10.2273 74a -0.7962 5.27
65a -8.8465 74a -0.7962 1.22
66a -8.7364 74a -0.7962 2.21
68a -7.9182 76a -0.3026 1.77
68a -7.9182 77a 0.0272 4.8
68a -7.9182 78a 0.8673 44.52

58 singlet∆E (eV): 7.55Osc. strength : 1.15E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
57a -11.2267 72a -2.8102 2.2
58a -10.9692 72a -2.8102 1.1
59a -10.4279 73a -1.7208 2.07
60a -10.3745 73a -1.7208 23.47
61a -10.2273 73a -1.7208 1.03
61a -10.2273 74a -0.7962 1.06
65a -8.8465 76a -0.3026 19.26
66a -8.7364 74a -0.7962 1.66
66a -8.7364 77a 0.0272 1.17
67a -8.2390 76a -0.3026 3.95

59 singlet∆E (eV): 7.55Osc. strength : 6.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
57a -11.2267 72a -2.8102 28.58
58a -10.9692 72a -2.8102 2.04
59a -10.4279 73a -1.7208 1.52
60a -10.3745 73a -1.7208 2.78
61a -10.2273 73a -1.7208 2.79
61a -10.2273 74a -0.7962 7.87
63a -9.9150 73a -1.7208 1.01
63a -9.9150 75a -0.5942 10.38
65a -8.8465 75a -0.5942 3.72
65a -8.8465 76a -0.3026 1.91

60 singlet∆E (eV): 7.59Osc. strength : 6.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
57a -11.2267 72a -2.8102 13.49
59a -10.4279 75a -0.5942 1.38
60a -10.3745 73a -1.7208 4.83
61a -10.2273 74a -0.7962 3.36
63a -9.9150 74a -0.7962 1.18
63a -9.9150 75a -0.5942 53.41
65a -8.8465 75a -0.5942 2.1
66a -8.7364 75a -0.5942 6.58

61 singlet∆E (eV): 7.60Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
53a -11.9172 72a -2.8102 1.06
57a -11.2267 72a -2.8102 5.8
59a -10.4279 73a -1.7208 4.61
60a -10.3745 72a -2.8102 1.35
60a -10.3745 73a -1.7208 21.96
60a -10.3745 74a -0.7962 1.12
61a -10.2273 74a -0.7962 1.9
63a -9.9150 75a -0.5942 11.13
65a -8.8465 76a -0.3026 26.05
66a -8.7364 76a -0.3026 4.99

62 singlet∆E (eV): 7.65Osc. strength : 1.33E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
57a -11.2267 72a -2.8102 2.3
61a -10.2273 74a -0.7962 30.35
62a -10.1103 73a -1.7208 3.95
62a -10.1103 74a -0.7962 1.67
65a -8.8465 74a -0.7962 2.95
65a -8.8465 76a -0.3026 1.6
66a -8.7364 74a -0.7962 1.99
66a -8.7364 77a 0.0272 2.13
68a -7.9182 74a -0.7962 2.08
68a -7.9182 76a -0.3026 1.35

63 singlet∆E (eV): 7.70Osc. strength : 4.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
61a -10.2273 73a -1.7208 1.12
61a -10.2273 74a -0.7962 10.77
65a -8.8465 74a -0.7962 1.91
65a -8.8465 76a -0.3026 3.43
66a -8.7364 76a -0.3026 1.68
68a -7.9182 76a -0.3026 1.08
68a -7.9182 78a 0.8673 1.25
69a -7.8203 78a 0.8673 55.86
69a -7.8203 80a 1.4687 1.78
71a -6.6756 79a 1.0381 2.15

64 singlet∆E (eV): 7.72Osc. strength : 1.53E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
53a -11.9172 72a -2.8102 7.31
60a -10.3745 74a -0.7962 2.77
61a -10.2273 74a -0.7962 3.47
62a -10.1103 73a -1.7208 2.8
65a -8.8465 74a -0.7962 1.39
65a -8.8465 75a -0.5942 8.08
66a -8.7364 75a -0.5942 3.45
66a -8.7364 77a 0.0272 20.45
68a -7.9182 76a -0.3026 1.75
69a -7.8203 78a 0.8673 4.59

65 singlet∆E (eV): 7.74Osc. strength : 2.00E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
53a -11.9172 72a -2.8102 1.57
59a -10.4279 73a -1.7208 1.63
59a -10.4279 74a -0.7962 1.84
60a -10.3745 74a -0.7962 12.84
65a -8.8465 75a -0.5942 14.4
65a -8.8465 77a 0.0272 7.16
66a -8.7364 74a -0.7962 1.38
66a -8.7364 75a -0.5942 5.66
66a -8.7364 77a 0.0272 15.39
67a -8.2390 77a 0.0272 2.05

66 singlet∆E (eV): 7.76Osc. strength : 1.12E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
53a -11.9172 72a -2.8102 11.13
54a -11.8701 72a -2.8102 16.57
58a -10.9692 73a -1.7208 1.12
59a -10.4279 73a -1.7208 1.94
59a -10.4279 74a -0.7962 1.14
60a -10.3745 73a -1.7208 1.06
60a -10.3745 74a -0.7962 5.93
61a -10.2273 74a -0.7962 5.27
62a -10.1103 73a -1.7208 2
62a -10.1103 74a -0.7962 3

67 singlet∆E (eV): 7.77Osc. strength : 7.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
53a -11.9172 72a -2.8102 12.43
54a -11.8701 72a -2.8102 8.18
57a -11.2267 72a -2.8102 2.2
58a -10.9692 72a -2.8102 1.32
58a -10.9692 73a -1.7208 3.02
58a -10.9692 74a -0.7962 1.36
59a -10.4279 74a -0.7962 4.4
60a -10.3745 73a -1.7208 1.06
60a -10.3745 74a -0.7962 24.08
61a -10.2273 73a -1.7208 1.03

68 singlet∆E (eV): 7.79Osc. strength : 8.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
53a -11.9172 72a -2.8102 6.95
54a -11.8701 72a -2.8102 2.81
58a -10.9692 72a -2.8102 1.41
59a -10.4279 72a -2.8102 1.12
59a -10.4279 73a -1.7208 10.51
59a -10.4279 74a -0.7962 1.3
59a -10.4279 77a 0.0272 1.19
60a -10.3745 73a -1.7208 5.81
60a -10.3745 74a -0.7962 17.69
65a -8.8465 75a -0.5942 2.37

69 singlet∆E (eV): 7.83Osc. strength : 3.07E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
53a -11.9172 72a -2.8102 2.48
54a -11.8701 72a -2.8102 2.15
58a -10.9692 72a -2.8102 1.26
61a -10.2273 73a -1.7208 3.25
62a -10.1103 72a -2.8102 1.51
65a -8.8465 73a -1.7208 1.48
65a -8.8465 76a -0.3026 16.87
65a -8.8465 77a 0.0272 3.41
66a -8.7364 76a -0.3026 14.49
67a -8.2390 77a 0.0272 2.66

70 singlet∆E (eV): 7.85Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
53a -11.9172 72a -2.8102 1.45
59a -10.4279 72a -2.8102 2.63
59a -10.4279 73a -1.7208 61.88
60a -10.3745 73a -1.7208 3.84
60a -10.3745 74a -0.7962 1.07
65a -8.8465 76a -0.3026 1.57
65a -8.8465 77a 0.0272 4.47
66a -8.7364 77a 0.0272 9.59

71 singlet∆E (eV): 7.90Osc. strength : 5.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -7.8203 78a 0.8673 2.74
69a -7.8203 79a 1.0381 29.46
69a -7.8203 80a 1.4687 2.05
69a -7.8203 82a 1.6591 2.9
71a -6.6756 80a 1.4687 1.32
71a -6.6756 81a 1.5475 2.48
71a -6.6756 83a 1.8850 1.01
71a -6.6756 84a 2.0863 42.65
71a -6.6756 85a 2.1688 2.1

72 singlet∆E (eV): 7.91Osc. strength : 5.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -7.9182 79a 1.0381 1.12
68a -7.9182 80a 1.4687 1.72
69a -7.8203 79a 1.0381 22.62
69a -7.8203 81a 1.5475 2.09
71a -6.6756 82a 1.6591 1.2
71a -6.6756 84a 2.0863 6.76
71a -6.6756 85a 2.1688 35.86
71a -6.6756 86a 2.2632 11.61
71a -6.6756 88a 2.6723 1.33

73 singlet∆E (eV): 7.95Osc. strength : 9.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
52a -12.1201 72a -2.8102 20.97
53a -11.9172 72a -2.8102 2.07
56a -11.3178 73a -1.7208 5.67
58a -10.9692 73a -1.7208 4.04
59a -10.4279 75a -0.5942 27.9
60a -10.3745 73a -1.7208 1.3
60a -10.3745 75a -0.5942 2.48
60a -10.3745 76a -0.3026 2.47
63a -9.9150 76a -0.3026 2.3
63a -9.9150 77a 0.0272 3.61

74 singlet∆E (eV): 7.97Osc. strength : 8.64E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -7.8203 79a 1.0381 15.28
69a -7.8203 84a 2.0863 1.82
70a -7.7456 79a 1.0381 1.59
71a -6.6756 83a 1.8850 1.11
71a -6.6756 84a 2.0863 31.24
71a -6.6756 85a 2.1688 32.39
71a -6.6756 86a 2.2632 1.19
71a -6.6756 88a 2.6723 2.7

75 singlet∆E (eV): 7.98Osc. strength : 4.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -10.4279 75a -0.5942 2.84
65a -8.8465 74a -0.7962 1.11
68a -7.9182 78a 0.8673 6.35
68a -7.9182 79a 1.0381 49.79
68a -7.9182 80a 1.4687 12.14
68a -7.9182 81a 1.5475 5.15
68a -7.9182 84a 2.0863 1.34
71a -6.6756 85a 2.1688 3.58

76 singlet∆E (eV): 8.00Osc. strength : 9.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -10.4279 75a -0.5942 1.52
65a -8.8465 77a 0.0272 2.53
69a -7.8203 79a 1.0381 1.92
70a -7.7456 78a 0.8673 29.03
70a -7.7456 79a 1.0381 14.94
70a -7.7456 80a 1.4687 25.87
70a -7.7456 81a 1.5475 7.78
71a -6.6756 85a 2.1688 1.11
71a -6.6756 86a 2.2632 1.66

77 singlet∆E (eV): 8.02Osc. strength : 2.03E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
53a -11.9172 72a -2.8102 6.06
54a -11.8701 72a -2.8102 15.51
55a -11.6742 72a -2.8102 1.69
58a -10.9692 73a -1.7208 2.23
59a -10.4279 75a -0.5942 6.62
60a -10.3745 75a -0.5942 1.03
68a -7.9182 79a 1.0381 1.53
69a -7.8203 79a 1.0381 3.85
69a -7.8203 82a 1.6591 1.44
70a -7.7456 78a 0.8673 1.8

78 singlet∆E (eV): 8.04Osc. strength : 3.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -12.5588 72a -2.8102 1.73
53a -11.9172 72a -2.8102 22.13
54a -11.8701 72a -2.8102 30.89
56a -11.3178 73a -1.7208 2.68
59a -10.4279 75a -0.5942 6.93
64a -9.5274 74a -0.7962 6.16
64a -9.5274 76a -0.3026 1.09
65a -8.8465 77a 0.0272 2.28
71a -6.6756 85a 2.1688 2.1
71a -6.6756 86a 2.2632 7.02

79 singlet∆E (eV): 8.05Osc. strength : 4.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
54a -11.8701 72a -2.8102 2.57
55a -11.6742 72a -2.8102 2.4
56a -11.3178 73a -1.7208 11.03
58a -10.9692 73a -1.7208 5.03
59a -10.4279 75a -0.5942 14.37
59a -10.4279 76a -0.3026 1.61
60a -10.3745 75a -0.5942 2.78
60a -10.3745 76a -0.3026 2.65
64a -9.5274 74a -0.7962 3.76
65a -8.8465 75a -0.5942 1.27

80 singlet∆E (eV): 8.07Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
53a -11.9172 72a -2.8102 1.32
54a -11.8701 72a -2.8102 4.87
64a -9.5274 74a -0.7962 82.52
65a -8.8465 77a 0.0272 1.61

81 singlet∆E (eV): 8.12Osc. strength : 2.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
52a -12.1201 72a -2.8102 2.79
57a -11.2267 72a -2.8102 1.05
64a -9.5274 75a -0.5942 1.02
65a -8.8465 77a 0.0272 40.12
66a -8.7364 77a 0.0272 11.91
68a -7.9182 81a 1.5475 1.63
69a -7.8203 83a 1.8850 1.09
70a -7.7456 75a -0.5942 4.29
70a -7.7456 78a 0.8673 1.03
70a -7.7456 79a 1.0381 1.47

82 singlet∆E (eV): 8.16Osc. strength : 3.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
52a -12.1201 72a -2.8102 36.6
52a -12.1201 73a -1.7208 1.92
53a -11.9172 72a -2.8102 1.68
56a -11.3178 73a -1.7208 5.34
58a -10.9692 73a -1.7208 3.48
59a -10.4279 75a -0.5942 8.39
60a -10.3745 76a -0.3026 2.21
63a -9.9150 77a 0.0272 6.06
64a -9.5274 75a -0.5942 1.59
65a -8.8465 77a 0.0272 3.52

83 singlet∆E (eV): 8.16Osc. strength : 8.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
52a -12.1201 72a -2.8102 7.63
59a -10.4279 75a -0.5942 2.77
64a -9.5274 75a -0.5942 1.72
65a -8.8465 77a 0.0272 1.83
68a -7.9182 80a 1.4687 2.99
68a -7.9182 81a 1.5475 1.55
69a -7.8203 80a 1.4687 2.74
70a -7.7456 78a 0.8673 10.06
70a -7.7456 79a 1.0381 9.58
70a -7.7456 80a 1.4687 9.36

84 singlet∆E (eV): 8.18Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -12.5588 72a -2.8102 6.1
53a -11.9172 72a -2.8102 2.88
53a -11.9172 73a -1.7208 1.13
54a -11.8701 73a -1.7208 1.21
55a -11.6742 73a -1.7208 3.46
56a -11.3178 73a -1.7208 2.08
58a -10.9692 73a -1.7208 8.16
61a -10.2273 76a -0.3026 1.05
65a -8.8465 77a 0.0272 1.15
68a -7.9182 80a 1.4687 14.73

85 singlet∆E (eV): 8.19Osc. strength : 7.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -12.5588 72a -2.8102 13.21
51a -12.3645 72a -2.8102 1.36
52a -12.1201 72a -2.8102 1.13
53a -11.9172 72a -2.8102 3.75
53a -11.9172 73a -1.7208 2.22
54a -11.8701 73a -1.7208 2.69
55a -11.6742 73a -1.7208 7.32
56a -11.3178 73a -1.7208 3.01
58a -10.9692 72a -2.8102 1.17
58a -10.9692 73a -1.7208 10.44

86 singlet∆E (eV): 8.20Osc. strength : 2.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
64a -9.5274 75a -0.5942 16.25
68a -7.9182 80a 1.4687 3.1
68a -7.9182 81a 1.5475 6.43
68a -7.9182 82a 1.6591 1.59
69a -7.8203 87a 2.3497 1.11
70a -7.7456 78a 0.8673 2.81
70a -7.7456 79a 1.0381 3.22
70a -7.7456 80a 1.4687 6.1
70a -7.7456 81a 1.5475 2.83
70a -7.7456 82a 1.6591 2.05

87 singlet∆E (eV): 8.22Osc. strength : 2.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
64a -9.5274 75a -0.5942 72.2
65a -8.8465 77a 0.0272 2.2
68a -7.9182 81a 1.5475 2.13
70a -7.7456 78a 0.8673 2.17
70a -7.7456 79a 1.0381 2.09
70a -7.7456 80a 1.4687 1.77
70a -7.7456 81a 1.5475 1.07
71a -6.6756 87a 2.3497 4.29

88 singlet∆E (eV): 8.27Osc. strength : 9.23E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
52a -12.1201 72a -2.8102 14.99
55a -11.6742 73a -1.7208 1.54
58a -10.9692 73a -1.7208 8.17
63a -9.9150 74a -0.7962 9.18
63a -9.9150 76a -0.3026 9.94
63a -9.9150 77a 0.0272 24.76
67a -8.2390 78a 0.8673 3.88
67a -8.2390 81a 1.5475 1.63
67a -8.2390 82a 1.6591 1.85
67a -8.2390 83a 1.8850 4.39

89 singlet∆E (eV): 8.35Osc. strength : 4.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -12.7023 72a -2.8102 1.2
50a -12.5588 72a -2.8102 1.05
56a -11.3178 73a -1.7208 6.26
60a -10.3745 76a -0.3026 2.1
63a -9.9150 74a -0.7962 3.92
63a -9.9150 77a 0.0272 3.96
67a -8.2390 78a 0.8673 29.7
67a -8.2390 81a 1.5475 3.19
67a -8.2390 82a 1.6591 4.76
67a -8.2390 83a 1.8850 1.38

90 singlet∆E (eV): 8.38Osc. strength : 2.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
51a -12.3645 72a -2.8102 5.43
61a -10.2273 76a -0.3026 4.45
62a -10.1103 74a -0.7962 1.9
63a -9.9150 74a -0.7962 1.27
64a -9.5274 76a -0.3026 1.41
65a -8.8465 79a 1.0381 2.22
66a -8.7364 79a 1.0381 1.71
68a -7.9182 81a 1.5475 2.29
68a -7.9182 82a 1.6591 4.43
69a -7.8203 80a 1.4687 44.54

91 singlet∆E (eV): 8.40Osc. strength : 3.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -12.5588 72a -2.8102 7.75
51a -12.3645 72a -2.8102 30.18
51a -12.3645 73a -1.7208 1.14
55a -11.6742 73a -1.7208 1.24
56a -11.3178 73a -1.7208 1.7
58a -10.9692 73a -1.7208 3.54
61a -10.2273 73a -1.7208 1.77
61a -10.2273 76a -0.3026 12.4
61a -10.2273 77a 0.0272 1.4
62a -10.1103 76a -0.3026 1.09

92 singlet∆E (eV): 8.41Osc. strength : 4.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -12.5588 72a -2.8102 7.54
52a -12.1201 72a -2.8102 1.21
55a -11.6742 73a -1.7208 4.35
58a -10.9692 73a -1.7208 9.42
60a -10.3745 76a -0.3026 1.36
61a -10.2273 76a -0.3026 2.82
62a -10.1103 74a -0.7962 3.37
63a -9.9150 74a -0.7962 3.87
63a -9.9150 76a -0.3026 2.01
63a -9.9150 77a 0.0272 1.31

93 singlet∆E (eV): 8.44Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -12.7023 72a -2.8102 1.25
50a -12.5588 72a -2.8102 6.24
51a -12.3645 72a -2.8102 12.07
51a -12.3645 73a -1.7208 1.41
55a -11.6742 73a -1.7208 3.05
56a -11.3178 73a -1.7208 1.68
58a -10.9692 73a -1.7208 8.25
61a -10.2273 76a -0.3026 7.56
61a -10.2273 77a 0.0272 1.08
62a -10.1103 76a -0.3026 2.17

94 singlet∆E (eV): 8.45Osc. strength : 5.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
58a -10.9692 73a -1.7208 1.47
63a -9.9150 74a -0.7962 10.32
64a -9.5274 76a -0.3026 57.05
67a -8.2390 78a 0.8673 2.46
68a -7.9182 81a 1.5475 1.73
68a -7.9182 82a 1.6591 2.21
69a -7.8203 81a 1.5475 1.6
69a -7.8203 82a 1.6591 8.12

95 singlet∆E (eV): 8.46Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -12.5588 72a -2.8102 2.19
56a -11.3178 73a -1.7208 1.58
58a -10.9692 73a -1.7208 1.39
61a -10.2273 74a -0.7962 3.86
62a -10.1103 74a -0.7962 43.7
63a -9.9150 74a -0.7962 9.26
63a -9.9150 76a -0.3026 1.41
63a -9.9150 77a 0.0272 1.76
64a -9.5274 74a -0.7962 1.35
67a -8.2390 83a 1.8850 1.81

96 singlet∆E (eV): 8.47Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
62a -10.1103 74a -0.7962 5.43
64a -9.5274 76a -0.3026 13.21
65a -8.8465 78a 0.8673 1.67
67a -8.2390 78a 0.8673 21.62
67a -8.2390 79a 1.0381 3.08
68a -7.9182 81a 1.5475 2.5
68a -7.9182 82a 1.6591 2.03
69a -7.8203 80a 1.4687 1.48
69a -7.8203 81a 1.5475 10.84
69a -7.8203 82a 1.6591 19.31

97 singlet∆E (eV): 8.48Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
62a -10.1103 74a -0.7962 1.27
67a -8.2390 78a 0.8673 2.22
68a -7.9182 81a 1.5475 1.2
68a -7.9182 82a 1.6591 2.23
69a -7.8203 80a 1.4687 2.5
69a -7.8203 82a 1.6591 2.5
69a -7.8203 85a 2.1688 1.16
71a -6.6756 85a 2.1688 3.25
71a -6.6756 86a 2.2632 1.21
71a -6.6756 87a 2.3497 1.16

98 singlet∆E (eV): 8.50Osc. strength : 2.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -12.5588 72a -2.8102 1.16
56a -11.3178 73a -1.7208 2.91
60a -10.3745 74a -0.7962 1.87
61a -10.2273 74a -0.7962 2.79
61a -10.2273 76a -0.3026 1.18
62a -10.1103 74a -0.7962 19.53
63a -9.9150 74a -0.7962 22.61
63a -9.9150 76a -0.3026 1.79
63a -9.9150 77a 0.0272 2
64a -9.5274 76a -0.3026 4.9

99 singlet∆E (eV): 8.52Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -12.5588 72a -2.8102 2.27
62a -10.1103 74a -0.7962 3.24
63a -9.9150 74a -0.7962 11.16
63a -9.9150 76a -0.3026 2.04
63a -9.9150 77a 0.0272 3.07
64a -9.5274 76a -0.3026 1.82
68a -7.9182 81a 1.5475 8.63
68a -7.9182 82a 1.6591 30.44
68a -7.9182 83a 1.8850 2.79
68a -7.9182 85a 2.1688 1.03

100 singlet∆E (eV): 8.53Osc. strength : 8.05E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
53a -11.9172 73a -1.7208 1.17
55a -11.6742 73a -1.7208 1.23
56a -11.3178 73a -1.7208 4.31
58a -10.9692 73a -1.7208 2.07
63a -9.9150 74a -0.7962 8.3
63a -9.9150 76a -0.3026 4.28
63a -9.9150 77a 0.0272 7.24
64a -9.5274 76a -0.3026 1.2
66a -8.7364 78a 0.8673 1.21
66a -8.7364 83a 1.8850 1.23

Final results

Total Energy -918.52178509 Eh
Final Single Point Energy -918.40573847
Nuclear Repulsion 1490.67073015 Eh
Dispersion correction -0.005596895 Eh

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