GENERAL INFO

Title: /Testing_functionals_for_UV 1_M062x_Open_UV
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321382
Program: Orca 5.0.3 - RELEASE
Author: Dietrich, Fabian
Formula: C18H12O3
Calculation type: Single point
Method: DFT ( M062X )

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 1.386166
C1 H22 1.081454
C1 C2 1.388112
C2 H23 1.081431
C2 C3 1.389968
C3 C4 1.384936
C3 H24 1.081732
C4 C5 1.396721
C4 H25 1.082577
C5 C6 1.396097
C5 C7 1.465310
C6 H26 1.082809
C7 H27 1.086686
C7 C8 1.339436
C8 C9 1.490459
C8 C11 1.465389
C9 O13 1.186741
C9 O10 1.374591
O10 C12 1.379770
C11 C15 1.345044
C11 C12 1.491718
C12 O14 1.187269
C15 C16 1.461661
C15 H28 1.084572
C16 C17 1.400357
C16 C21 1.397934
C17 C18 1.384101
C17 H29 1.083671
C18 C19 1.388038
C18 H30 1.081310
C19 H31 1.081704
C19 C20 1.389300
C20 H32 1.081420
C20 C21 1.384461
C21 H33 1.077417

Total SCF energy

Value Units
Total Energy -918.79036664 Eh
Nuclear Repulsion 1488.93866830 Eh
Electronic Energy -2407.72903494 Eh
One Electron Energy -4202.36594099 Eh
Two Electron Energy 1794.63690605 Eh
Potential Energy -1833.28635956 Eh
Kinetic Energy 914.49599292 Eh
Virial Ratio 2.00469589
Dispersion correction -0.001962735 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.77271 11.56678 -2.20594
y -10.88161 9.50977 -1.37184
z 3.02601 -2.44868 0.57733
μ [Debye] 6.76396

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 -33.765402 0.00 0 0.0000
1 singlet -33.627675 3.75 30228 330.826 5.60E-01 1.47 -1.96 2.81E-01 2.47
2 singlet -33.600431 4.49 36207 276.193 5.13E-02 -2.85E-01 -6.15E-01 7.87E-02 6.83E-01
3 singlet -33.593356 4.68 37760 264.836 5.06E-02 -3.58E-01 -5.58E-01 -2.93E-02 6.64E-01
4 singlet -33.588171 4.82 38898 257.088 1.12E-02 -1.18E-01 -2.78E-01 -6.06E-02 3.08E-01
5 singlet -33.586697 4.86 39221 254.967 1.79E-02 3.64E-01 -4.18E-02 -1.27E-01 3.88E-01
6 singlet -33.580084 5.04 40672 245.869 3.67E-01 1.37 9.80E-01 -3.42E-01 1.72
7 singlet -33.578926 5.07 40927 244.342 1.17E-01 -3.74E-01 -8.86E-01 1.40E-01 9.72E-01
8 singlet -33.556308 5.69 45891 217.911 8.43E-02 6.59E-01 -3.17E-01 -2.64E-01 7.77E-01
9 singlet -33.553154 5.78 46583 214.673 2.51E-03 1.12E-01 5.78E-02 -4.34E-02 1.33E-01
10 singlet -33.550302 5.85 47209 211.826 6.39E-02 3.56E-01 5.64E-01 3.16E-02 6.67E-01
11 singlet -33.548281 5.91 47653 209.854 8.82E-03 1.78E-01 -1.42E-01 -9.40E-02 2.46E-01
12 singlet -33.538910 6.16 49709 201.172 1.43E-02 -2.91E-01 -2.29E-02 -9.48E-02 3.07E-01
13 singlet -33.534351 6.29 50710 197.203 3.53E-02 -1.54E-01 -4.52E-01 2.28E-02 4.78E-01
14 singlet -33.533847 6.30 50820 196.773 1.63E-02 -2.76E-01 1.64E-01 -4.58E-02 3.25E-01
15 singlet -33.531521 6.36 51331 194.817 2.82E-02 -9.52E-02 3.73E-01 1.81E-01 4.25E-01
16 singlet -33.527055 6.49 52311 191.167 1.20E-02 1.13E-01 -2.35E-01 -8.80E-02 2.75E-01
17 singlet -33.526144 6.51 52511 190.438 6.03E-02 -6.08E-01 -8.89E-02 -6.02E-03 6.14E-01
18 singlet -33.523670 6.58 53054 188.489 4.43E-02 -3.18E-01 -4.15E-01 3.66E-02 5.24E-01
19 singlet -33.515847 6.79 54771 182.580 3.00E-02 3.64E-01 4.34E-02 -2.14E-01 4.25E-01
20 singlet -33.513365 6.86 55316 180.783 7.66E-02 -8.63E-02 -6.58E-01 -1.22E-01 6.75E-01
21 singlet -33.512798 6.87 55440 180.377 4.66E-02 7.90E-02 5.04E-01 1.26E-01 5.26E-01
22 singlet -33.509666 6.96 56128 178.167 4.45E-02 2.02E-01 3.81E-01 -2.72E-01 5.11E-01
23 singlet -33.509033 6.98 56266 177.728 6.75E-03 -6.56E-02 1.35E-01 -1.30E-01 1.98E-01
24 singlet -33.508154 7.00 56459 177.120 4.71E-03 7.59E-02 1.27E-01 -7.44E-02 1.65E-01
25 singlet -33.506321 7.05 56862 175.868 2.87E-01 1.07 7.10E-01 -1.22E-01 1.29
26 singlet -33.501232 7.19 57978 172.480 2.20E-01 6.00E-01 -9.40E-01 9.33E-02 1.11
27 singlet -33.499541 7.23 58350 171.382 5.61E-02 3.59E-01 -4.29E-01 5.44E-02 5.63E-01
28 singlet -33.497057 7.30 58895 169.796 4.97E-02 -2.57E-01 -4.59E-01 3.32E-02 5.27E-01
29 singlet -33.490125 7.49 60416 165.520 3.47E-01 1.17 -6.49E-01 -2.88E-01 1.37
30 singlet -33.487545 7.56 60982 163.983 1.45E-02 1.49E-01 2.30E-01 5.25E-02 2.80E-01
31 singlet -33.485320 7.62 61471 162.681 1.31E-01 -2.55E-01 -7.91E-01 1.01E-01 8.37E-01
32 singlet -33.484264 7.65 61702 162.070 1.86E-01 3.16E-01 -8.65E-01 -3.80E-01 9.97E-01
33 singlet -33.483089 7.68 61960 161.395 1.11E-02 1.63E-02 1.90E-01 -1.50E-01 2.43E-01
34 singlet -33.482235 7.71 62148 160.908 1.00E-01 -4.78E-01 3.62E-01 4.15E-01 7.30E-01
35 singlet -33.480903 7.74 62440 160.155 7.03E-02 -3.37E-01 -3.31E-01 -3.83E-01 6.09E-01
36 singlet -33.478809 7.80 62900 158.985 2.02E-01 -9.95E-01 -1.38E-01 -2.26E-01 1.03
37 singlet -33.478425 7.81 62984 158.772 6.21E-02 4.02E-01 6.34E-02 3.98E-01 5.70E-01
38 singlet -33.477687 7.83 63146 158.365 2.85E-01 9.46E-01 -6.39E-01 -4.28E-01 1.22
39 singlet -33.475891 7.88 63540 157.382 7.60E-02 5.39E-01 2.76E-01 1.63E-01 6.27E-01
40 singlet -33.474912 7.90 63755 156.852 1.34E-02 2.07E-01 1.23E-01 1.05E-01 2.63E-01
41 singlet -33.474115 7.93 63930 156.423 3.11E-02 3.23E-01 2.21E-01 -8.13E-02 4.00E-01
42 singlet -33.473329 7.95 64102 156.002 6.59E-02 -5.62E-01 1.34E-01 -6.45E-02 5.82E-01
43 singlet -33.471837 7.99 64430 155.209 4.14E-02 -7.38E-03 4.59E-01 2.11E-02 4.60E-01
44 singlet -33.470772 8.02 64664 154.648 2.48E-01 -2.13E-01 -1.10 -6.10E-02 1.12
45 singlet -33.470479 8.03 64728 154.494 1.47E-01 -6.26E-02 8.59E-01 -8.70E-02 8.66E-01
46 singlet -33.469696 8.05 64900 154.085 8.32E-02 -5.96E-01 -2.57E-01 -3.38E-03 6.49E-01
47 singlet -33.468787 8.07 65099 153.613 1.81E-02 -2.98E-01 -1.54E-02 5.10E-02 3.02E-01
48 singlet -33.466824 8.12 65530 152.603 5.56E-02 5.08E-01 -1.43E-01 -3.45E-02 5.28E-01
49 singlet -33.464538 8.19 66032 151.443 7.56E-02 -6.42E-02 -6.05E-01 -7.83E-02 6.14E-01
50 singlet -33.463916 8.20 66168 151.131 9.89E-04 -3.43E-02 -4.13E-02 4.50E-02 7.01E-02
51 singlet -33.462588 8.24 66460 150.468 2.13E-02 -2.90E-01 1.35E-01 -5.55E-02 3.24E-01
52 singlet -33.462098 8.25 66567 150.225 1.10E-01 -6.93E-01 1.38E-01 2.20E-01 7.40E-01
53 singlet -33.461548 8.27 66688 149.953 9.24E-02 -2.49E-01 3.84E-01 4.96E-01 6.75E-01
54 singlet -33.459584 8.32 67119 148.990 2.75E-02 -8.47E-02 -8.20E-02 3.47E-01 3.67E-01
55 singlet -33.456778 8.40 67735 147.636 8.58E-02 -5.84E-01 -2.73E-01 2.38E-02 6.45E-01
56 singlet -33.456222 8.41 67857 147.370 5.94E-02 2.13E-01 4.10E-01 2.72E-01 5.36E-01
57 singlet -33.454211 8.47 68298 146.418 1.77E-02 -5.85E-02 -2.85E-01 2.72E-02 2.92E-01
58 singlet -33.453749 8.48 68400 146.201 4.63E-02 -2.97E-01 3.59E-01 -6.90E-02 4.72E-01
59 singlet -33.452945 8.50 68576 145.824 3.49E-02 -2.20E-01 -3.42E-01 -4.44E-02 4.09E-01
60 singlet -33.452748 8.51 68620 145.733 2.24E-01 8.58E-01 5.61E-01 1.64E-01 1.03
61 singlet -33.451439 8.54 68907 145.125 3.57E-02 -9.95E-02 3.87E-01 1.06E-01 4.13E-01
62 singlet -33.450055 8.58 69210 144.488 3.00E-03 -1.08E-01 -1.17E-02 -4.77E-02 1.19E-01
63 singlet -33.449699 8.59 69289 144.326 2.32E-02 -2.50E-01 -1.70E-01 -1.37E-01 3.32E-01
64 singlet -33.449476 8.60 69338 144.223 3.87E-02 3.69E-01 -1.24E-01 -1.78E-01 4.28E-01
65 singlet -33.448172 8.63 69624 143.631 4.69E-03 1.21E-01 -8.10E-02 2.74E-02 1.48E-01
66 singlet -33.446764 8.67 69933 142.996 4.96E-02 -4.16E-01 -2.01E-01 -1.41E-01 4.83E-01
67 singlet -33.443692 8.75 70607 141.631 2.76E-03 3.55E-02 1.03E-01 3.10E-02 1.13E-01
68 singlet -33.443384 8.76 70675 141.495 2.00E-02 -3.00E-01 4.46E-02 2.96E-02 3.05E-01
69 singlet -33.442520 8.79 70864 141.116 2.94E-02 -8.76E-02 2.41E-01 -2.66E-01 3.69E-01
70 singlet -33.442074 8.80 70962 140.922 2.83E-02 4.08E-02 -6.62E-02 -3.53E-01 3.62E-01
71 singlet -33.441142 8.82 71167 140.517 1.92E-02 -2.73E-01 9.65E-02 -6.86E-02 2.98E-01
72 singlet -33.439549 8.87 71516 139.830 2.99E-02 -2.62E-01 -2.61E-01 2.52E-02 3.71E-01
73 singlet -33.438536 8.89 71739 139.397 5.77E-03 1.28E-01 -1.62E-02 9.81E-02 1.62E-01
74 singlet -33.437817 8.91 71897 139.090 1.92E-02 2.32E-01 -1.84E-01 -1.21E-02 2.96E-01
75 singlet -33.437208 8.93 72030 138.832 2.42E-03 -8.07E-02 -6.70E-02 -7.32E-03 1.05E-01
76 singlet -33.436224 8.96 72246 138.417 2.02E-02 -2.94E-01 -4.77E-02 5.77E-02 3.03E-01
77 singlet -33.434926 8.99 72531 137.873 1.28E-02 1.09E-01 -2.15E-01 -4.91E-03 2.41E-01
78 singlet -33.433809 9.02 72776 137.409 3.90E-03 1.70E-02 1.31E-01 -9.39E-03 1.32E-01
79 singlet -33.432842 9.05 72988 137.010 1.61E-03 -1.30E-02 -5.06E-02 -6.75E-02 8.53E-02
80 singlet -33.431807 9.08 73215 136.585 2.27E-03 -1.80E-02 1.46E-02 9.85E-02 1.01E-01
81 singlet -33.430466 9.11 73510 136.038 1.14E-02 1.04E-01 -2.00E-01 -1.00E-02 2.26E-01
82 singlet -33.429963 9.13 73620 135.834 9.75E-03 2.23E-03 1.99E-01 6.07E-02 2.08E-01
83 singlet -33.428439 9.17 73955 135.219 1.23E-02 -1.96E-01 5.48E-02 -1.16E-01 2.34E-01
84 singlet -33.426943 9.21 74283 134.622 2.01E-03 4.88E-02 2.80E-02 -7.59E-02 9.45E-02
85 singlet -33.426769 9.21 74321 134.552 8.31E-03 1.77E-01 -3.38E-02 6.37E-02 1.91E-01
86 singlet -33.425515 9.25 74596 134.056 3.71E-03 -1.28E-02 1.01E-01 7.66E-02 1.28E-01
87 singlet -33.425097 9.26 74688 133.891 6.15E-03 -1.45E-01 5.31E-02 5.64E-02 1.64E-01
88 singlet -33.424318 9.28 74859 133.586 5.85E-03 -3.04E-02 -6.49E-02 -1.43E-01 1.60E-01
89 singlet -33.423233 9.31 75097 133.162 2.30E-03 5.89E-02 1.34E-02 -8.02E-02 1.00E-01
90 singlet -33.423102 9.31 75126 133.111 6.74E-03 1.29E-01 -8.17E-02 -7.87E-02 1.71E-01
91 singlet -33.421160 9.37 75552 132.360 5.75E-03 1.15E-01 5.36E-02 9.44E-02 1.58E-01
92 singlet -33.420603 9.38 75675 132.146 3.16E-03 -5.41E-02 -1.00E-01 -2.87E-02 1.17E-01
93 singlet -33.420000 9.40 75807 131.916 3.36E-03 1.99E-02 -1.05E-01 -5.62E-02 1.20E-01
94 singlet -33.418928 9.43 76042 131.508 1.07E-02 -1.88E-01 -7.42E-02 7.44E-02 2.16E-01
95 singlet -33.417987 9.45 76249 131.151 2.70E-03 -6.28E-02 -8.39E-02 -2.60E-02 1.08E-01
96 singlet -33.416994 9.48 76466 130.778 6.04E-02 4.94E-01 1.23E-01 -3.11E-02 5.10E-01
97 singlet -33.416411 9.50 76594 130.559 1.03E-02 4.90E-02 -2.00E-01 -4.53E-02 2.11E-01
98 singlet -33.415490 9.52 76797 130.216 2.00E-02 2.29E-01 -1.34E-01 -1.23E-01 2.92E-01
99 singlet -33.414596 9.55 76993 129.884 3.18E-03 1.15E-01 -9.48E-03 -1.44E-02 1.16E-01
100 singlet -33.413876 9.57 77151 129.617 3.60E-03 -1.34E-02 -2.39E-02 1.20E-01 1.24E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.75Osc. strength : 5.60E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -7.7658 72a -2.1410 95.17

2 singlet∆E (eV): 4.49Osc. strength : 5.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -10.3933 72a -2.1410 5.97
65a -10.3933 73a -0.9133 3.01
66a -9.9993 72a -2.1410 7.37
66a -9.9993 73a -0.9133 4.42
67a -9.9456 72a -2.1410 3.62
69a -8.8403 72a -2.1410 7.02
70a -8.7866 72a -2.1410 54.6
70a -8.7866 73a -0.9133 3.74

3 singlet∆E (eV): 4.68Osc. strength : 5.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -9.9993 72a -2.1410 1.28
69a -8.8403 72a -2.1410 63.81
69a -8.8403 73a -0.9133 2.41
69a -8.8403 75a 0.2291 1.21
70a -8.7866 72a -2.1410 11.93
70a -8.7866 73a -0.9133 2.54
70a -8.7866 75a 0.2291 1.91
71a -7.7658 75a 0.2291 7.16

4 singlet∆E (eV): 4.82Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -10.3933 72a -2.1410 5.35
66a -9.9993 73a -0.9133 2.42
67a -9.9456 72a -2.1410 3.58
67a -9.9456 73a -0.9133 6.54
67a -9.9456 76a 0.5063 1.42
68a -9.0666 72a -2.1410 41.31
68a -9.0666 73a -0.9133 3.86
69a -8.8403 74a -0.0279 2.21
70a -8.7866 72a -2.1410 1.81
70a -8.7866 74a -0.0279 1.36

5 singlet∆E (eV): 4.86Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -10.3933 72a -2.1410 12.56
66a -9.9993 73a -0.9133 7.52
66a -9.9993 76a 0.5063 1.77
67a -9.9456 72a -2.1410 1.28
67a -9.9456 73a -0.9133 12.16
67a -9.9456 76a 0.5063 2.34
68a -9.0666 72a -2.1410 27.37
68a -9.0666 73a -0.9133 1.94
69a -8.8403 73a -0.9133 2.68
69a -8.8403 74a -0.0279 1.64

6 singlet∆E (eV): 5.04Osc. strength : 3.67E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -10.3933 72a -2.1410 4.86
66a -9.9993 73a -0.9133 6.21
66a -9.9993 76a 0.5063 1.51
67a -9.9456 72a -2.1410 1.25
67a -9.9456 73a -0.9133 2.51
68a -9.0666 72a -2.1410 1.94
69a -8.8403 72a -2.1410 1.14
71a -7.7658 73a -0.9133 68.9

7 singlet∆E (eV): 5.07Osc. strength : 1.17E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -10.3933 73a -0.9133 13.38
65a -10.3933 76a 0.5063 2.28
66a -9.9993 72a -2.1410 23.28
66a -9.9993 77a 0.8244 1.75
66a -9.9993 83a 2.8171 1.06
67a -9.9456 72a -2.1410 21.44
67a -9.9456 83a 2.8171 1.08
68a -9.0666 72a -2.1410 1.02
69a -8.8403 72a -2.1410 11.88
70a -8.7866 72a -2.1410 11.75

8 singlet∆E (eV): 5.69Osc. strength : 8.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -9.9993 72a -2.1410 2.89
67a -9.9456 72a -2.1410 4.1
68a -9.0666 72a -2.1410 19.87
68a -9.0666 73a -0.9133 5.28
68a -9.0666 76a 0.5063 5.43
68a -9.0666 77a 0.8244 1.41
69a -8.8403 73a -0.9133 2.64
69a -8.8403 74a -0.0279 3.67
70a -8.7866 74a -0.0279 2.67
71a -7.7658 74a -0.0279 44.27

9 singlet∆E (eV): 5.78Osc. strength : 2.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -13.0231 72a -2.1410 1.5
58a -12.5477 72a -2.1410 1.41
65a -10.3933 72a -2.1410 54.1
66a -9.9993 73a -0.9133 4.82
66a -9.9993 76a 0.5063 1.13
67a -9.9456 72a -2.1410 1.1
67a -9.9456 73a -0.9133 3.22
69a -8.8403 72a -2.1410 1.52
69a -8.8403 73a -0.9133 5.67
70a -8.7866 73a -0.9133 11.42

10 singlet∆E (eV): 5.85Osc. strength : 6.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -9.9993 72a -2.1410 2.2
67a -9.9456 72a -2.1410 5.95
69a -8.8403 72a -2.1410 7.23
69a -8.8403 73a -0.9133 7.35
69a -8.8403 75a 0.2291 1.77
69a -8.8403 77a 0.8244 4.05
70a -8.7866 72a -2.1410 8.91
70a -8.7866 73a -0.9133 3.23
70a -8.7866 75a 0.2291 5.5
70a -8.7866 77a 0.8244 5.51

11 singlet∆E (eV): 5.91Osc. strength : 8.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -10.3933 72a -2.1410 3.05
66a -9.9993 72a -2.1410 19.53
66a -9.9993 73a -0.9133 3.34
67a -9.9456 72a -2.1410 30.98
67a -9.9456 73a -0.9133 3.31
67a -9.9456 76a 0.5063 1.33
68a -9.0666 72a -2.1410 2.82
68a -9.0666 73a -0.9133 1.3
69a -8.8403 76a 0.5063 1.06
70a -8.7866 72a -2.1410 1.13

12 singlet∆E (eV): 6.16Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -11.6687 72a -2.1410 1.55
62a -11.5364 73a -0.9133 1.07
65a -10.3933 72a -2.1410 2.61
65a -10.3933 73a -0.9133 16.08
65a -10.3933 76a 0.5063 1.93
66a -9.9993 72a -2.1410 23.93
67a -9.9456 73a -0.9133 4.17
69a -8.8403 73a -0.9133 16.93
70a -8.7866 73a -0.9133 20.85
71a -7.7658 74a -0.0279 1.32

13 singlet∆E (eV): 6.29Osc. strength : 3.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -11.3356 72a -2.1410 2.69
64a -10.9004 72a -2.1410 9.55
65a -10.3933 73a -0.9133 4.58
66a -9.9993 72a -2.1410 2.92
66a -9.9993 73a -0.9133 1.67
68a -9.0666 74a -0.0279 7.43
69a -8.8403 73a -0.9133 4.59
70a -8.7866 73a -0.9133 2.98
70a -8.7866 75a 0.2291 1.4
71a -7.7658 75a 0.2291 1.53

14 singlet∆E (eV): 6.30Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -11.6687 73a -0.9133 1.03
65a -10.3933 73a -0.9133 16.26
65a -10.3933 76a 0.5063 3.13
66a -9.9993 72a -2.1410 1.56
66a -9.9993 73a -0.9133 3.9
67a -9.9456 72a -2.1410 13.37
69a -8.8403 73a -0.9133 23.73
71a -7.7658 74a -0.0279 2.99
71a -7.7658 75a 0.2291 4.98
71a -7.7658 76a 0.5063 14.96

15 singlet∆E (eV): 6.36Osc. strength : 2.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -11.3356 72a -2.1410 1.86
64a -10.9004 72a -2.1410 4.1
66a -9.9993 74a -0.0279 3.55
67a -9.9456 74a -0.0279 2.71
68a -9.0666 72a -2.1410 1.77
68a -9.0666 73a -0.9133 34.41
68a -9.0666 76a 0.5063 3.04
69a -8.8403 74a -0.0279 7.46
70a -8.7866 74a -0.0279 3.34
71a -7.7658 74a -0.0279 25.28

16 singlet∆E (eV): 6.49Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -11.3356 72a -2.1410 10.06
63a -11.3356 73a -0.9133 2.73
63a -11.3356 77a 0.8244 1.06
64a -10.9004 72a -2.1410 36.37
64a -10.9004 73a -0.9133 1.64
65a -10.3933 73a -0.9133 2.7
66a -9.9993 72a -2.1410 3.57
66a -9.9993 73a -0.9133 2.58
68a -9.0666 73a -0.9133 1.08
68a -9.0666 74a -0.0279 3.13

17 singlet∆E (eV): 6.51Osc. strength : 6.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -11.3356 72a -2.1410 2.78
64a -10.9004 72a -2.1410 7.3
65a -10.3933 73a -0.9133 1.58
67a -9.9456 72a -2.1410 2.39
68a -9.0666 74a -0.0279 4.44
69a -8.8403 73a -0.9133 12.01
70a -8.7866 73a -0.9133 18.65
70a -8.7866 75a 0.2291 2.17
70a -8.7866 76a 0.5063 1.23
71a -7.7658 75a 0.2291 9.32

18 singlet∆E (eV): 6.58Osc. strength : 4.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -11.3356 72a -2.1410 3.93
64a -10.9004 72a -2.1410 3.2
68a -9.0666 74a -0.0279 2.29
69a -8.8403 73a -0.9133 7.47
69a -8.8403 75a 0.2291 6.65
69a -8.8403 76a 0.5063 1.41
69a -8.8403 77a 0.8244 2.24
70a -8.7866 73a -0.9133 10.93
70a -8.7866 75a 0.2291 10.61
71a -7.7658 75a 0.2291 1.07

19 singlet∆E (eV): 6.79Osc. strength : 3.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -13.3560 72a -2.1410 1.33
59a -11.7228 72a -2.1410 9.92
59a -11.7228 73a -0.9133 1.58
60a -11.6687 72a -2.1410 6.64
60a -11.6687 73a -0.9133 1.74
61a -11.5895 72a -2.1410 3.59
62a -11.5364 72a -2.1410 4.26
62a -11.5364 73a -0.9133 1.1
63a -11.3356 72a -2.1410 26.36
63a -11.3356 73a -0.9133 3.36

20 singlet∆E (eV): 6.86Osc. strength : 7.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -11.7228 72a -2.1410 10.29
59a -11.7228 73a -0.9133 2.53
60a -11.6687 72a -2.1410 3.38
62a -11.5364 72a -2.1410 1.07
63a -11.3356 72a -2.1410 27.13
63a -11.3356 73a -0.9133 1.23
64a -10.9004 72a -2.1410 10.02
67a -9.9456 73a -0.9133 1.02
68a -9.0666 73a -0.9133 13.66
68a -9.0666 74a -0.0279 1.49

21 singlet∆E (eV): 6.87Osc. strength : 4.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -11.6687 72a -2.1410 2.04
60a -11.6687 73a -0.9133 1.14
61a -11.5895 72a -2.1410 16.81
61a -11.5895 73a -0.9133 1.35
61a -11.5895 76a 0.5063 1.3
62a -11.5364 72a -2.1410 15.08
62a -11.5364 73a -0.9133 4.03
63a -11.3356 72a -2.1410 2.3
64a -10.9004 72a -2.1410 6.86
65a -10.3933 73a -0.9133 2.22

22 singlet∆E (eV): 6.96Osc. strength : 4.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -11.6687 72a -2.1410 32.26
60a -11.6687 73a -0.9133 2.9
60a -11.6687 77a 0.8244 1.01
61a -11.5895 73a -0.9133 3.94
62a -11.5364 72a -2.1410 16.53
66a -9.9993 73a -0.9133 1.72
68a -9.0666 73a -0.9133 5.32
68a -9.0666 76a 0.5063 1.85
69a -8.8403 74a -0.0279 1.72
69a -8.8403 77a 0.8244 1.95

23 singlet∆E (eV): 6.98Osc. strength : 6.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -11.7228 72a -2.1410 35.21
59a -11.7228 73a -0.9133 7.74
59a -11.7228 76a 0.5063 1.13
61a -11.5895 72a -2.1410 14.68
67a -9.9456 73a -0.9133 3.75
68a -9.0666 73a -0.9133 8.16
68a -9.0666 76a 0.5063 6.1
69a -8.8403 74a -0.0279 2.19
69a -8.8403 75a 0.2291 2.5
70a -8.7866 77a 0.8244 1.35

24 singlet∆E (eV): 7.00Osc. strength : 4.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -11.7228 72a -2.1410 2.27
59a -11.7228 73a -0.9133 1.01
60a -11.6687 72a -2.1410 7.84
61a -11.5895 73a -0.9133 1.14
62a -11.5364 72a -2.1410 7.05
66a -9.9993 75a 0.2291 1.93
67a -9.9456 73a -0.9133 1.55
67a -9.9456 75a 0.2291 3.73
68a -9.0666 74a -0.0279 1.35
69a -8.8403 73a -0.9133 1.33

25 singlet∆E (eV): 7.05Osc. strength : 2.87E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -11.6687 72a -2.1410 2.38
61a -11.5895 72a -2.1410 17.44
61a -11.5895 73a -0.9133 2.09
64a -10.9004 72a -2.1410 1.84
66a -9.9993 73a -0.9133 2.56
66a -9.9993 76a 0.5063 1.2
67a -9.9456 73a -0.9133 5.46
68a -9.0666 74a -0.0279 32.72
69a -8.8403 74a -0.0279 1.64
69a -8.8403 75a 0.2291 4.24

26 singlet∆E (eV): 7.19Osc. strength : 2.20E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -11.6687 72a -2.1410 6.46
61a -11.5895 72a -2.1410 6.19
62a -11.5364 73a -0.9133 2.88
66a -9.9993 72a -2.1410 1.3
66a -9.9993 77a 0.8244 1.03
67a -9.9456 77a 0.8244 1.78
68a -9.0666 74a -0.0279 4.2
69a -8.8403 75a 0.2291 11.92
69a -8.8403 76a 0.5063 8.29
70a -8.7866 75a 0.2291 11.02

27 singlet∆E (eV): 7.23Osc. strength : 5.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -8.7866 75a 0.2291 2.24
71a -7.7658 77a 0.8244 1.47
71a -7.7658 78a 1.6241 70.91
71a -7.7658 80a 2.3008 8.93
71a -7.7658 81a 2.4084 3.8

28 singlet∆E (eV): 7.30Osc. strength : 4.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
58a -12.5477 73a -0.9133 1.34
59a -11.7228 72a -2.1410 3.26
60a -11.6687 72a -2.1410 7.76
62a -11.5364 72a -2.1410 19.49
65a -10.3933 73a -0.9133 3.47
66a -9.9993 73a -0.9133 25.44
67a -9.9456 73a -0.9133 20.58
68a -9.0666 74a -0.0279 1.51
69a -8.8403 76a 0.5063 2.08
69a -8.8403 77a 0.8244 1.39

29 singlet∆E (eV): 7.49Osc. strength : 3.47E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
57a -12.6305 72a -2.1410 2.68
59a -11.7228 72a -2.1410 4.55
60a -11.6687 72a -2.1410 3.21
61a -11.5895 72a -2.1410 11.28
62a -11.5364 72a -2.1410 13.4
64a -10.9004 73a -0.9133 2.32
66a -9.9993 73a -0.9133 2.01
66a -9.9993 76a 0.5063 1.73
67a -9.9456 73a -0.9133 4.78
68a -9.0666 76a 0.5063 5.4

30 singlet∆E (eV): 7.56Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -8.8403 74a -0.0279 31.31
70a -8.7866 74a -0.0279 63.66
70a -8.7866 75a 0.2291 1.13

31 singlet∆E (eV): 7.62Osc. strength : 1.31E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -13.3560 72a -2.1410 3.31
56a -13.0231 73a -0.9133 1.07
58a -12.5477 73a -0.9133 1.11
59a -11.7228 72a -2.1410 1.84
60a -11.6687 73a -0.9133 1.21
60a -11.6687 75a 0.2291 1.71
61a -11.5895 72a -2.1410 1.35
61a -11.5895 73a -0.9133 1.45
62a -11.5364 73a -0.9133 1.87
63a -11.3356 73a -0.9133 2.47

32 singlet∆E (eV): 7.65Osc. strength : 1.86E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -13.3560 72a -2.1410 3.37
56a -13.0231 73a -0.9133 1.75
57a -12.6305 72a -2.1410 2.05
59a -11.7228 72a -2.1410 1.09
63a -11.3356 73a -0.9133 1.24
63a -11.3356 75a 0.2291 1.24
64a -10.9004 73a -0.9133 10.63
64a -10.9004 75a 0.2291 1.06
65a -10.3933 73a -0.9133 1.4
65a -10.3933 75a 0.2291 1.62

33 singlet∆E (eV): 7.68Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
58a -12.5477 72a -2.1410 1.41
61a -11.5895 72a -2.1410 2.38
61a -11.5895 73a -0.9133 2.63
62a -11.5364 73a -0.9133 2.2
63a -11.3356 73a -0.9133 1.01
64a -10.9004 73a -0.9133 1.78
68a -9.0666 74a -0.0279 4.21
69a -8.8403 75a 0.2291 3.32
69a -8.8403 76a 0.5063 11.96
69a -8.8403 77a 0.8244 10.35

34 singlet∆E (eV): 7.71Osc. strength : 1.00E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -13.3560 72a -2.1410 8.14
56a -13.0231 72a -2.1410 2.14
56a -13.0231 73a -0.9133 5.25
57a -12.6305 72a -2.1410 6.28
58a -12.5477 72a -2.1410 4.2
58a -12.5477 73a -0.9133 1
59a -11.7228 72a -2.1410 3.29
62a -11.5364 74a -0.0279 2.39
63a -11.3356 75a 0.2291 1.41
63a -11.3356 77a 0.8244 1.38

35 singlet∆E (eV): 7.74Osc. strength : 7.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
58a -12.5477 72a -2.1410 6.97
64a -10.9004 73a -0.9133 4.64
68a -9.0666 74a -0.0279 4.43
68a -9.0666 76a 0.5063 2.21
69a -8.8403 74a -0.0279 3.46
69a -8.8403 76a 0.5063 7.22
69a -8.8403 78a 1.6241 1.83
70a -8.7866 75a 0.2291 1.64
70a -8.7866 76a 0.5063 1.54
71a -7.7658 78a 1.6241 1.35

36 singlet∆E (eV): 7.80Osc. strength : 2.02E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -13.3560 72a -2.1410 1.02
63a -11.3356 75a 0.2291 36.54
63a -11.3356 76a 0.5063 1.06
64a -10.9004 73a -0.9133 1.62
64a -10.9004 75a 0.2291 10.25
65a -10.3933 75a 0.2291 1.73
67a -9.9456 75a 0.2291 1.13
68a -9.0666 74a -0.0279 1.53
68a -9.0666 75a 0.2291 5.48
69a -8.8403 75a 0.2291 4.85

37 singlet∆E (eV): 7.81Osc. strength : 6.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -13.3560 72a -2.1410 1.37
58a -12.5477 72a -2.1410 2.33
60a -11.6687 74a -0.0279 1.17
60a -11.6687 75a 0.2291 2.94
61a -11.5895 74a -0.0279 21.67
62a -11.5364 73a -0.9133 5.51
62a -11.5364 74a -0.0279 15.01
63a -11.3356 73a -0.9133 1.06
64a -10.9004 73a -0.9133 4.48
65a -10.3933 75a 0.2291 2.48

38 singlet∆E (eV): 7.83Osc. strength : 2.85E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
58a -12.5477 72a -2.1410 2.3
59a -11.7228 74a -0.0279 1.07
60a -11.6687 73a -0.9133 1.09
60a -11.6687 75a 0.2291 4.85
61a -11.5895 73a -0.9133 1.38
61a -11.5895 74a -0.0279 15.3
62a -11.5364 74a -0.0279 11.69
63a -11.3356 75a 0.2291 5.72
64a -10.9004 73a -0.9133 9.47
64a -10.9004 75a 0.2291 2.03

39 singlet∆E (eV): 7.88Osc. strength : 7.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
53a -13.5450 72a -2.1410 3.65
55a -13.3560 72a -2.1410 2.12
56a -13.0231 72a -2.1410 4.49
58a -12.5477 72a -2.1410 22.96
59a -11.7228 76a 0.5063 1.53
60a -11.6687 73a -0.9133 1.59
60a -11.6687 75a 0.2291 2.99
60a -11.6687 77a 0.8244 1.25
62a -11.5364 73a -0.9133 1.76
63a -11.3356 75a 0.2291 1.72

40 singlet∆E (eV): 7.90Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -13.3560 72a -2.1410 2.01
59a -11.7228 73a -0.9133 2.18
59a -11.7228 74a -0.0279 50.56
62a -11.5364 74a -0.0279 8.4
65a -10.3933 74a -0.0279 9.27
67a -9.9456 74a -0.0279 2.78
69a -8.8403 78a 1.6241 1.36
70a -8.7866 78a 1.6241 1.06
71a -7.7658 79a 2.0847 1.13
71a -7.7658 80a 2.3008 3.99

41 singlet∆E (eV): 7.93Osc. strength : 3.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -13.0231 72a -2.1410 1.56
58a -12.5477 72a -2.1410 3.68
59a -11.7228 74a -0.0279 7.09
62a -11.5364 74a -0.0279 1.78
65a -10.3933 74a -0.0279 1.48
68a -9.0666 75a 0.2291 4.03
69a -8.8403 78a 1.6241 8.9
70a -8.7866 78a 1.6241 10.88
71a -7.7658 78a 1.6241 1.22
71a -7.7658 79a 2.0847 10.29

42 singlet∆E (eV): 7.95Osc. strength : 6.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -11.6687 75a 0.2291 10.19
61a -11.5895 75a 0.2291 1.61
63a -11.3356 75a 0.2291 1.23
65a -10.3933 75a 0.2291 4.01
68a -9.0666 75a 0.2291 46.09
68a -9.0666 77a 0.8244 1.11
68a -9.0666 78a 1.6241 1.76
69a -8.8403 75a 0.2291 4.5
69a -8.8403 78a 1.6241 2.95
70a -8.7866 76a 0.5063 2.37

43 singlet∆E (eV): 7.99Osc. strength : 4.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -9.0666 75a 0.2291 1.37
69a -8.8403 76a 0.5063 8.42
69a -8.8403 78a 1.6241 6.74
69a -8.8403 79a 2.0847 1.11
70a -8.7866 76a 0.5063 21.14
70a -8.7866 77a 0.8244 10.43
70a -8.7866 78a 1.6241 12.22
70a -8.7866 79a 2.0847 12.42
70a -8.7866 80a 2.3008 1.3
70a -8.7866 81a 2.4084 1.02

44 singlet∆E (eV): 8.02Osc. strength : 2.48E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
57a -12.6305 72a -2.1410 1.38
61a -11.5895 73a -0.9133 7.38
62a -11.5364 73a -0.9133 11.03
63a -11.3356 72a -2.1410 1.43
64a -10.9004 73a -0.9133 19.86
67a -9.9456 73a -0.9133 3.3
67a -9.9456 76a 0.5063 1.62
67a -9.9456 83a 2.8171 1.5
68a -9.0666 74a -0.0279 1.89
69a -8.8403 76a 0.5063 1.76

45 singlet∆E (eV): 8.03Osc. strength : 1.47E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
53a -13.5450 72a -2.1410 2.62
55a -13.3560 72a -2.1410 8.53
56a -13.0231 72a -2.1410 2.52
57a -12.6305 72a -2.1410 1.02
57a -12.6305 73a -0.9133 1.07
58a -12.5477 72a -2.1410 2.44
60a -11.6687 75a 0.2291 1.05
61a -11.5895 73a -0.9133 1.45
66a -9.9993 77a 0.8244 1.97
68a -9.0666 74a -0.0279 1.39

46 singlet∆E (eV): 8.05Osc. strength : 8.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -13.3560 72a -2.1410 3.54
57a -12.6305 72a -2.1410 2.84
58a -12.5477 72a -2.1410 1.59
59a -11.7228 73a -0.9133 1
59a -11.7228 74a -0.0279 1.2
60a -11.6687 75a 0.2291 3.17
61a -11.5895 73a -0.9133 1.37
63a -11.3356 75a 0.2291 1.37
65a -10.3933 73a -0.9133 2.68
65a -10.3933 75a 0.2291 1.47

47 singlet∆E (eV): 8.07Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -11.6687 75a 0.2291 15.09
61a -11.5895 75a 0.2291 2.65
63a -11.3356 75a 0.2291 12.55
64a -10.9004 75a 0.2291 1.32
65a -10.3933 75a 0.2291 4.73
68a -9.0666 75a 0.2291 7.53
68a -9.0666 77a 0.8244 1.77
68a -9.0666 78a 1.6241 14.5
68a -9.0666 79a 2.0847 2.29
69a -8.8403 75a 0.2291 1.05

48 singlet∆E (eV): 8.12Osc. strength : 5.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -13.0231 72a -2.1410 2.31
56a -13.0231 73a -0.9133 1.26
57a -12.6305 72a -2.1410 1.32
60a -11.6687 75a 0.2291 2.6
63a -11.3356 75a 0.2291 2.91
65a -10.3933 73a -0.9133 1.5
66a -9.9993 74a -0.0279 1.43
68a -9.0666 75a 0.2291 14.77
68a -9.0666 78a 1.6241 26
68a -9.0666 79a 2.0847 1.56

49 singlet∆E (eV): 8.19Osc. strength : 7.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
53a -13.5450 72a -2.1410 1.79
54a -13.4329 72a -2.1410 1.31
56a -13.0231 72a -2.1410 4.42
56a -13.0231 73a -0.9133 3.63
57a -12.6305 72a -2.1410 2.33
59a -11.7228 72a -2.1410 1.56
59a -11.7228 76a 0.5063 2.64
60a -11.6687 75a 0.2291 1.19
61a -11.5895 72a -2.1410 1.44
62a -11.5364 73a -0.9133 1.56

50 singlet∆E (eV): 8.20Osc. strength : 9.89E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -13.0231 72a -2.1410 2.24
59a -11.7228 76a 0.5063 1.16
62a -11.5364 73a -0.9133 1.25
68a -9.0666 75a 0.2291 1.52
68a -9.0666 78a 1.6241 15.53
68a -9.0666 80a 2.3008 1
69a -8.8403 76a 0.5063 4.85
69a -8.8403 77a 0.8244 1.66
69a -8.8403 78a 1.6241 5.39
70a -8.7866 76a 0.5063 3.53

51 singlet∆E (eV): 8.24Osc. strength : 2.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
52a -13.7478 72a -2.1410 1.15
53a -13.5450 72a -2.1410 7.91
54a -13.4329 72a -2.1410 5.3
55a -13.3560 72a -2.1410 1.44
56a -13.0231 72a -2.1410 10.65
56a -13.0231 73a -0.9133 1.08
57a -12.6305 72a -2.1410 3.73
59a -11.7228 72a -2.1410 1.06
59a -11.7228 73a -0.9133 4.24
59a -11.7228 76a 0.5063 8.58

52 singlet∆E (eV): 8.25Osc. strength : 1.10E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
61a -11.5895 74a -0.0279 1.41
66a -9.9993 74a -0.0279 4.54
67a -9.9456 74a -0.0279 4.42
68a -9.0666 76a 0.5063 2.84
68a -9.0666 78a 1.6241 8.96
68a -9.0666 79a 2.0847 1.57
69a -8.8403 76a 0.5063 8.21
69a -8.8403 78a 1.6241 3.16
69a -8.8403 79a 2.0847 7.03
69a -8.8403 81a 2.4084 1.02

53 singlet∆E (eV): 8.27Osc. strength : 9.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -11.7228 73a -0.9133 1.46
61a -11.5895 74a -0.0279 6.96
65a -10.3933 77a 0.8244 1.39
66a -9.9993 73a -0.9133 1.91
66a -9.9993 74a -0.0279 20.6
66a -9.9993 75a 0.2291 1.66
66a -9.9993 76a 0.5063 2.09
67a -9.9456 74a -0.0279 13.15
67a -9.9456 76a 0.5063 2.75
68a -9.0666 76a 0.5063 6.11

54 singlet∆E (eV): 8.32Osc. strength : 2.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -11.7228 72a -2.1410 1.72
59a -11.7228 73a -0.9133 1.46
59a -11.7228 74a -0.0279 1.26
61a -11.5895 72a -2.1410 1.76
61a -11.5895 74a -0.0279 3.81
61a -11.5895 76a 0.5063 1.12
62a -11.5364 73a -0.9133 3.23
65a -10.3933 77a 0.8244 7.65
65a -10.3933 83a 2.8171 2.26
66a -9.9993 73a -0.9133 4.21

55 singlet∆E (eV): 8.40Osc. strength : 8.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -14.1013 72a -2.1410 2.26
53a -13.5450 72a -2.1410 4.41
55a -13.3560 72a -2.1410 1.51
56a -13.0231 72a -2.1410 4.39
57a -12.6305 72a -2.1410 8.15
58a -12.5477 73a -0.9133 4.54
60a -11.6687 77a 0.8244 2.68
61a -11.5895 72a -2.1410 2.51
61a -11.5895 76a 0.5063 1.14
61a -11.5895 77a 0.8244 1.15

56 singlet∆E (eV): 8.41Osc. strength : 5.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -14.1013 72a -2.1410 1
55a -13.3560 72a -2.1410 2.12
56a -13.0231 72a -2.1410 2.12
57a -12.6305 72a -2.1410 5.41
58a -12.5477 73a -0.9133 1.53
62a -11.5364 73a -0.9133 4.31
63a -11.3356 73a -0.9133 1.64
66a -9.9993 75a 0.2291 2.11
66a -9.9993 76a 0.5063 2.35
67a -9.9456 75a 0.2291 2.55

57 singlet∆E (eV): 8.47Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
57a -12.6305 72a -2.1410 14.15
63a -11.3356 72a -2.1410 2.28
63a -11.3356 73a -0.9133 6.1
63a -11.3356 77a 0.8244 3.35
67a -9.9456 75a 0.2291 1.4
68a -9.0666 75a 0.2291 1.77
68a -9.0666 76a 0.5063 6.7
68a -9.0666 77a 0.8244 40.5
68a -9.0666 82a 2.5365 1.52
70a -8.7866 78a 1.6241 1.11

58 singlet∆E (eV): 8.48Osc. strength : 4.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -13.3560 72a -2.1410 7.78
56a -13.0231 72a -2.1410 4.96
57a -12.6305 72a -2.1410 2.5
59a -11.7228 76a 0.5063 1.16
60a -11.6687 73a -0.9133 1.46
61a -11.5895 72a -2.1410 2.71
61a -11.5895 73a -0.9133 15.63
61a -11.5895 76a 0.5063 2.67
61a -11.5895 77a 0.8244 1.22
62a -11.5364 72a -2.1410 3.53

59 singlet∆E (eV): 8.50Osc. strength : 3.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
53a -13.5450 72a -2.1410 1.82
55a -13.3560 72a -2.1410 3.54
57a -12.6305 72a -2.1410 15.93
57a -12.6305 73a -0.9133 1.08
58a -12.5477 72a -2.1410 6.18
59a -11.7228 73a -0.9133 1.38
60a -11.6687 77a 0.8244 1.57
61a -11.5895 73a -0.9133 1.7
62a -11.5364 73a -0.9133 1.87
63a -11.3356 72a -2.1410 1.44

60 singlet∆E (eV): 8.51Osc. strength : 2.24E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
61a -11.5895 73a -0.9133 1.86
62a -11.5364 75a 0.2291 1.72
63a -11.3356 75a 0.2291 1.7
66a -9.9993 75a 0.2291 24.95
67a -9.9456 74a -0.0279 1.35
67a -9.9456 75a 0.2291 21.49
68a -9.0666 76a 0.5063 1.92
68a -9.0666 77a 0.8244 5.39
69a -8.8403 75a 0.2291 1.21
69a -8.8403 77a 0.8244 1.65

61 singlet∆E (eV): 8.54Osc. strength : 3.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
52a -13.7478 72a -2.1410 1.04
53a -13.5450 72a -2.1410 2.3
54a -13.4329 72a -2.1410 1.49
56a -13.0231 72a -2.1410 2.27
58a -12.5477 72a -2.1410 1.57
60a -11.6687 77a 0.8244 1.53
61a -11.5895 73a -0.9133 1.3
62a -11.5364 73a -0.9133 3.21
63a -11.3356 72a -2.1410 2.13
63a -11.3356 73a -0.9133 7.16

62 singlet∆E (eV): 8.58Osc. strength : 3.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
53a -13.5450 72a -2.1410 3.05
54a -13.4329 72a -2.1410 1.62
55a -13.3560 72a -2.1410 1.37
58a -12.5477 72a -2.1410 2.76
59a -11.7228 74a -0.0279 1.88
60a -11.6687 75a 0.2291 2.97
60a -11.6687 77a 0.8244 1.24
63a -11.3356 73a -0.9133 2.84
66a -9.9993 74a -0.0279 19.64
66a -9.9993 75a 0.2291 8.09

63 singlet∆E (eV): 8.59Osc. strength : 2.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -11.7228 74a -0.0279 1.31
60a -11.6687 75a 0.2291 7.12
61a -11.5895 75a 0.2291 1.05
65a -10.3933 75a 0.2291 2.3
66a -9.9993 74a -0.0279 12.12
66a -9.9993 75a 0.2291 22.36
67a -9.9456 74a -0.0279 13.93
67a -9.9456 75a 0.2291 24.76

64 singlet∆E (eV): 8.60Osc. strength : 3.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -14.1013 72a -2.1410 1.18
53a -13.5450 72a -2.1410 2.01
54a -13.4329 72a -2.1410 3.7
55a -13.3560 73a -0.9133 1.51
57a -12.6305 72a -2.1410 2.2
58a -12.5477 72a -2.1410 6.42
59a -11.7228 73a -0.9133 1.19
60a -11.6687 77a 0.8244 1.94
61a -11.5895 72a -2.1410 1.06
61a -11.5895 73a -0.9133 1.07

65 singlet∆E (eV): 8.63Osc. strength : 4.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -14.1013 72a -2.1410 1.19
53a -13.5450 72a -2.1410 1.24
54a -13.4329 72a -2.1410 1.3
57a -12.6305 72a -2.1410 1.9
60a -11.6687 73a -0.9133 1.09
61a -11.5895 73a -0.9133 4.32
61a -11.5895 76a 0.5063 1.81
61a -11.5895 77a 0.8244 1.4
63a -11.3356 73a -0.9133 1.75
66a -9.9993 75a 0.2291 2.04

66 singlet∆E (eV): 8.67Osc. strength : 4.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -13.0231 72a -2.1410 4.47
61a -11.5895 72a -2.1410 1.48
61a -11.5895 73a -0.9133 1.92
61a -11.5895 76a 0.5063 1.06
62a -11.5364 73a -0.9133 4.98
66a -9.9993 76a 0.5063 12.12
67a -9.9456 76a 0.5063 7.43
67a -9.9456 77a 0.8244 1.8
68a -9.0666 79a 2.0847 4.11
68a -9.0666 81a 2.4084 2.32

67 singlet∆E (eV): 8.75Osc. strength : 2.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -14.1013 72a -2.1410 2.23
52a -13.7478 72a -2.1410 1.42
53a -13.5450 72a -2.1410 4.06
53a -13.5450 73a -0.9133 8.04
54a -13.4329 73a -0.9133 1.59
55a -13.3560 72a -2.1410 2.67
56a -13.0231 73a -0.9133 2.98
56a -13.0231 76a 0.5063 2.15
58a -12.5477 72a -2.1410 2.64
59a -11.7228 72a -2.1410 1.49

68 singlet∆E (eV): 8.76Osc. strength : 2.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -14.1013 72a -2.1410 1.84
52a -13.7478 72a -2.1410 1.03
55a -13.3560 72a -2.1410 4.62
55a -13.3560 73a -0.9133 1.35
56a -13.0231 72a -2.1410 9.27
58a -12.5477 72a -2.1410 1.13
59a -11.7228 72a -2.1410 3.34
59a -11.7228 73a -0.9133 9.33
59a -11.7228 76a 0.5063 1.89
63a -11.3356 73a -0.9133 2.72

69 singlet∆E (eV): 8.79Osc. strength : 2.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
54a -13.4329 72a -2.1410 1.21
55a -13.3560 72a -2.1410 1.74
56a -13.0231 72a -2.1410 5.01
58a -12.5477 72a -2.1410 2.02
59a -11.7228 72a -2.1410 1.11
59a -11.7228 73a -0.9133 3.22
68a -9.0666 79a 2.0847 1.7
69a -8.8403 78a 1.6241 2.79
69a -8.8403 80a 2.3008 1.71
69a -8.8403 81a 2.4084 13.53

70 singlet∆E (eV): 8.80Osc. strength : 2.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
54a -13.4329 72a -2.1410 2.6
59a -11.7228 73a -0.9133 2.62
60a -11.6687 73a -0.9133 1.08
60a -11.6687 77a 0.8244 1.35
65a -10.3933 74a -0.0279 1.4
65a -10.3933 77a 0.8244 1.08
66a -9.9993 74a -0.0279 1.64
66a -9.9993 77a 0.8244 4.61
67a -9.9456 76a 0.5063 1.57
68a -9.0666 77a 0.8244 1.78

71 singlet∆E (eV): 8.82Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -14.1013 72a -2.1410 1.32
53a -13.5450 72a -2.1410 2.2
54a -13.4329 72a -2.1410 5.01
59a -11.7228 72a -2.1410 1.1
59a -11.7228 73a -0.9133 3.1
60a -11.6687 72a -2.1410 5
60a -11.6687 73a -0.9133 11.7
60a -11.6687 77a 0.8244 5.47
61a -11.5895 73a -0.9133 2.44
63a -11.3356 73a -0.9133 1.57

72 singlet∆E (eV): 8.87Osc. strength : 2.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -10.3933 74a -0.0279 4.79
69a -8.8403 78a 1.6241 1.26
69a -8.8403 79a 2.0847 3.37
69a -8.8403 80a 2.3008 2.69
69a -8.8403 81a 2.4084 1.9
69a -8.8403 82a 2.5365 1.17
70a -8.7866 78a 1.6241 6.28
70a -8.7866 79a 2.0847 9.55
70a -8.7866 81a 2.4084 9.53
70a -8.7866 87a 3.3005 1.03

73 singlet∆E (eV): 8.89Osc. strength : 5.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
58a -12.5477 74a -0.0279 2.81
59a -11.7228 74a -0.0279 5.53
62a -11.5364 74a -0.0279 1.46
65a -10.3933 74a -0.0279 59.64
66a -9.9993 76a 0.5063 1.95
67a -9.9456 77a 0.8244 5.02
70a -8.7866 81a 2.4084 1.1
71a -7.7658 85a 3.1442 2.37

74 singlet∆E (eV): 8.91Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -14.1013 72a -2.1410 2.22
56a -13.0231 72a -2.1410 1.89
58a -12.5477 72a -2.1410 1.32
63a -11.3356 73a -0.9133 1.32
65a -10.3933 74a -0.0279 4.28
65a -10.3933 76a 0.5063 1.02
66a -9.9993 75a 0.2291 1.24
66a -9.9993 77a 0.8244 22.18
67a -9.9456 76a 0.5063 1.94
67a -9.9456 77a 0.8244 19.88

75 singlet∆E (eV): 8.93Osc. strength : 2.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
61a -11.5895 73a -0.9133 1.31
65a -10.3933 74a -0.0279 1.85
66a -9.9993 76a 0.5063 2.08
66a -9.9993 80a 2.3008 1.12
68a -9.0666 77a 0.8244 1.01
68a -9.0666 79a 2.0847 4.2
68a -9.0666 81a 2.4084 2.7
68a -9.0666 82a 2.5365 2.31
69a -8.8403 79a 2.0847 1.23
69a -8.8403 82a 2.5365 3.67

76 singlet∆E (eV): 8.96Osc. strength : 2.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -14.2695 73a -0.9133 1.5
52a -13.7478 72a -2.1410 6.5
53a -13.5450 73a -0.9133 1.58
54a -13.4329 72a -2.1410 2.54
55a -13.3560 72a -2.1410 2.08
56a -13.0231 72a -2.1410 3.02
57a -12.6305 72a -2.1410 1.08
59a -11.7228 76a 0.5063 1.66
60a -11.6687 72a -2.1410 1.47
60a -11.6687 73a -0.9133 11.27

77 singlet∆E (eV): 8.99Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
44a -15.4592 72a -2.1410 1.21
50a -14.1013 72a -2.1410 11.24
52a -13.7478 72a -2.1410 2.37
52a -13.7478 73a -0.9133 4.72
52a -13.7478 77a 0.8244 1.08
53a -13.5450 72a -2.1410 21.05
53a -13.5450 73a -0.9133 1.19
54a -13.4329 72a -2.1410 8.49
54a -13.4329 73a -0.9133 4.3
55a -13.3560 72a -2.1410 4.63

78 singlet∆E (eV): 9.02Osc. strength : 3.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -14.2695 72a -2.1410 4.52
61a -11.5895 73a -0.9133 3.89
63a -11.3356 73a -0.9133 1.75
65a -10.3933 76a 0.5063 9.35
65a -10.3933 77a 0.8244 19.75
65a -10.3933 80a 2.3008 1.08
65a -10.3933 83a 2.8171 3.32
66a -9.9993 76a 0.5063 10.78
67a -9.9456 76a 0.5063 7.05
67a -9.9456 77a 0.8244 2.63

79 singlet∆E (eV): 9.05Osc. strength : 1.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -14.2695 72a -2.1410 1.32
54a -13.4329 72a -2.1410 2.91
60a -11.6687 73a -0.9133 1.03
65a -10.3933 77a 0.8244 3.94
65a -10.3933 83a 2.8171 1.8
66a -9.9993 77a 0.8244 1.58
67a -9.9456 76a 0.5063 2.63
67a -9.9456 77a 0.8244 4.22
68a -9.0666 80a 2.3008 1.54
68a -9.0666 82a 2.5365 4.58

80 singlet∆E (eV): 9.08Osc. strength : 2.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
54a -13.4329 72a -2.1410 1.77
68a -9.0666 75a 0.2291 1.01
68a -9.0666 77a 0.8244 3.46
68a -9.0666 80a 2.3008 9.39
68a -9.0666 82a 2.5365 50.32
68a -9.0666 83a 2.8171 3.25
68a -9.0666 86a 3.1732 1.3
71a -7.7658 84a 2.9843 3.89
71a -7.7658 85a 3.1442 2.15
71a -7.7658 86a 3.1732 2.23

81 singlet∆E (eV): 9.11Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -14.2695 72a -2.1410 1.21
50a -14.1013 73a -0.9133 1.07
52a -13.7478 72a -2.1410 10.15
53a -13.5450 72a -2.1410 5.79
54a -13.4329 72a -2.1410 38.27
58a -12.5477 73a -0.9133 2.37
60a -11.6687 73a -0.9133 3.08
63a -11.3356 73a -0.9133 1.83
63a -11.3356 76a 0.5063 1.36
63a -11.3356 77a 0.8244 4.63

82 singlet∆E (eV): 9.13Osc. strength : 9.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -9.9993 78a 1.6241 3.55
66a -9.9993 80a 2.3008 1.58
67a -9.9456 80a 2.3008 1.37
69a -8.8403 78a 1.6241 3.07
69a -8.8403 80a 2.3008 1.51
69a -8.8403 85a 3.1442 4.97
70a -8.7866 79a 2.0847 2.05
70a -8.7866 80a 2.3008 8.94
70a -8.7866 81a 2.4084 3.68
70a -8.7866 82a 2.5365 2.03

83 singlet∆E (eV): 9.17Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
54a -13.4329 72a -2.1410 1.26
60a -11.6687 73a -0.9133 1.46
65a -10.3933 75a 0.2291 1.07
65a -10.3933 77a 0.8244 2.17
66a -9.9993 77a 0.8244 3.35
66a -9.9993 82a 2.5365 2.17
67a -9.9456 77a 0.8244 2.62
67a -9.9456 80a 2.3008 1.31
69a -8.8403 78a 1.6241 1.19
69a -8.8403 79a 2.0847 1.72

84 singlet∆E (eV): 9.21Osc. strength : 2.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -14.2695 72a -2.1410 6.26
50a -14.1013 72a -2.1410 6.51
55a -13.3560 73a -0.9133 2.12
56a -13.0231 72a -2.1410 2.43
56a -13.0231 73a -0.9133 1.39
59a -11.7228 76a 0.5063 3.28
60a -11.6687 73a -0.9133 7.65
60a -11.6687 75a 0.2291 1.73
60a -11.6687 77a 0.8244 1.83
61a -11.5895 73a -0.9133 1.55

85 singlet∆E (eV): 9.21Osc. strength : 8.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -14.2695 72a -2.1410 2.75
51a -13.9183 72a -2.1410 3.17
52a -13.7478 72a -2.1410 2.61
55a -13.3560 73a -0.9133 1.38
60a -11.6687 77a 0.8244 1.29
61a -11.5895 73a -0.9133 1.74
62a -11.5364 73a -0.9133 1.44
62a -11.5364 76a 0.5063 1.57
69a -8.8403 79a 2.0847 5.38
69a -8.8403 80a 2.3008 15.68

86 singlet∆E (eV): 9.25Osc. strength : 3.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -14.1013 72a -2.1410 1.38
51a -13.9183 72a -2.1410 20.76
51a -13.9183 73a -0.9133 3.64
51a -13.9183 76a 0.5063 1.62
52a -13.7478 72a -2.1410 3.78
56a -13.0231 73a -0.9133 1.91
59a -11.7228 76a 0.5063 1.75
60a -11.6687 75a 0.2291 1.14
61a -11.5895 73a -0.9133 2.25
61a -11.5895 76a 0.5063 2.06

87 singlet∆E (eV): 9.26Osc. strength : 6.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
51a -13.9183 72a -2.1410 4.26
52a -13.7478 72a -2.1410 8.56
55a -13.3560 72a -2.1410 1.18
55a -13.3560 73a -0.9133 1.19
56a -13.0231 72a -2.1410 1.03
60a -11.6687 75a 0.2291 3.95
63a -11.3356 77a 0.8244 1.49
64a -10.9004 74a -0.0279 1.3
65a -10.3933 75a 0.2291 20.31
65a -10.3933 77a 0.8244 2.84

88 singlet∆E (eV): 9.28Osc. strength : 5.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -14.1013 72a -2.1410 2.47
51a -13.9183 72a -2.1410 4.6
52a -13.7478 72a -2.1410 1.68
59a -11.7228 76a 0.5063 1.82
60a -11.6687 73a -0.9133 2.7
60a -11.6687 75a 0.2291 2.19
61a -11.5895 76a 0.5063 1.2
65a -10.3933 75a 0.2291 9.21
65a -10.3933 76a 0.5063 1.16
65a -10.3933 77a 0.8244 4.06

89 singlet∆E (eV): 9.31Osc. strength : 2.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
48a -14.5656 73a -0.9133 1
50a -14.1013 72a -2.1410 1.9
51a -13.9183 72a -2.1410 4.16
51a -13.9183 73a -0.9133 1.24
52a -13.7478 72a -2.1410 22.85
52a -13.7478 73a -0.9133 1.22
53a -13.5450 72a -2.1410 2.11
55a -13.3560 73a -0.9133 1.39
60a -11.6687 75a 0.2291 2.21
61a -11.5895 73a -0.9133 2.26

90 singlet∆E (eV): 9.31Osc. strength : 6.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
51a -13.9183 72a -2.1410 1.15
52a -13.7478 72a -2.1410 1.74
65a -10.3933 75a 0.2291 1.13
65a -10.3933 76a 0.5063 2.16
66a -9.9993 77a 0.8244 3.46
66a -9.9993 78a 1.6241 6.89
66a -9.9993 80a 2.3008 6.94
67a -9.9456 77a 0.8244 4.65
67a -9.9456 79a 2.0847 1.41
67a -9.9456 80a 2.3008 2.7

91 singlet∆E (eV): 9.37Osc. strength : 5.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -9.9993 77a 0.8244 1.46
67a -9.9456 78a 1.6241 1.17
68a -9.0666 79a 2.0847 2.98
68a -9.0666 80a 2.3008 31.45
68a -9.0666 81a 2.4084 3.25
68a -9.0666 82a 2.5365 3.52
68a -9.0666 84a 2.9843 11.14
68a -9.0666 87a 3.3005 1.06
68a -9.0666 88a 3.6655 1.08
69a -8.8403 81a 2.4084 1.02

92 singlet∆E (eV): 9.38Osc. strength : 3.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
48a -14.5656 73a -0.9133 3.5
49a -14.2695 72a -2.1410 13.81
51a -13.9183 72a -2.1410 4.12
51a -13.9183 73a -0.9133 1.24
51a -13.9183 74a -0.0279 1.29
53a -13.5450 72a -2.1410 1.9
55a -13.3560 73a -0.9133 1.51
59a -11.7228 76a 0.5063 1.19
60a -11.6687 77a 0.8244 1.71
62a -11.5364 74a -0.0279 1.45

93 singlet∆E (eV): 9.40Osc. strength : 3.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
51a -13.9183 72a -2.1410 1.26
51a -13.9183 74a -0.0279 1.63
59a -11.7228 74a -0.0279 1.88
61a -11.5895 74a -0.0279 4.33
62a -11.5364 74a -0.0279 6.7
63a -11.3356 73a -0.9133 1.26
64a -10.9004 74a -0.0279 41.43
64a -10.9004 76a 0.5063 1.73
66a -9.9993 77a 0.8244 2.64
67a -9.9456 74a -0.0279 1.47

94 singlet∆E (eV): 9.43Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
47a -14.7880 72a -2.1410 2.96
48a -14.5656 72a -2.1410 1.95
48a -14.5656 73a -0.9133 1.19
49a -14.2695 72a -2.1410 3.38
49a -14.2695 73a -0.9133 1.61
50a -14.1013 72a -2.1410 2.19
50a -14.1013 73a -0.9133 1.01
51a -13.9183 72a -2.1410 2.49
56a -13.0231 72a -2.1410 2.22
58a -12.5477 73a -0.9133 4.93

95 singlet∆E (eV): 9.45Osc. strength : 2.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -11.6687 77a 0.8244 1.07
61a -11.5895 76a 0.5063 1.75
64a -10.9004 74a -0.0279 2.95
64a -10.9004 76a 0.5063 1.49
66a -9.9993 79a 2.0847 2.93
66a -9.9993 80a 2.3008 1.76
67a -9.9456 78a 1.6241 5.39
67a -9.9456 80a 2.3008 2.28
68a -9.0666 80a 2.3008 5.4
68a -9.0666 81a 2.4084 1.41

96 singlet∆E (eV): 9.48Osc. strength : 6.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
48a -14.5656 72a -2.1410 2.25
49a -14.2695 72a -2.1410 1.38
51a -13.9183 72a -2.1410 1.54
58a -12.5477 73a -0.9133 1.68
59a -11.7228 76a 0.5063 1.08
64a -10.9004 76a 0.5063 1.14
66a -9.9993 77a 0.8244 1.22
66a -9.9993 80a 2.3008 2.16
66a -9.9993 82a 2.5365 1.79
67a -9.9456 78a 1.6241 2.8

97 singlet∆E (eV): 9.50Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
48a -14.5656 72a -2.1410 2.73
49a -14.2695 72a -2.1410 4.81
52a -13.7478 72a -2.1410 2.3
53a -13.5450 72a -2.1410 1.87
54a -13.4329 73a -0.9133 1.27
59a -11.7228 76a 0.5063 1.04
60a -11.6687 73a -0.9133 1.66
60a -11.6687 77a 0.8244 4.83
61a -11.5895 76a 0.5063 2.5
62a -11.5364 76a 0.5063 1.05

98 singlet∆E (eV): 9.52Osc. strength : 2.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -14.2695 72a -2.1410 6.16
51a -13.9183 72a -2.1410 2.46
53a -13.5450 72a -2.1410 1.14
55a -13.3560 73a -0.9133 1.26
60a -11.6687 77a 0.8244 2.98
61a -11.5895 76a 0.5063 1.97
63a -11.3356 77a 0.8244 1
65a -10.3933 80a 2.3008 2.42
65a -10.3933 83a 2.8171 2.25
67a -9.9456 78a 1.6241 3.26

99 singlet∆E (eV): 9.55Osc. strength : 3.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
48a -14.5656 72a -2.1410 1.07
50a -14.1013 72a -2.1410 1.04
51a -13.9183 72a -2.1410 1.63
53a -13.5450 73a -0.9133 2.26
55a -13.3560 73a -0.9133 1.86
56a -13.0231 73a -0.9133 4.25
57a -12.6305 73a -0.9133 2.12
58a -12.5477 73a -0.9133 1.57
60a -11.6687 73a -0.9133 1.92
61a -11.5895 76a 0.5063 1.69

100 singlet∆E (eV): 9.57Osc. strength : 3.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -14.1013 72a -2.1410 2.91
51a -13.9183 72a -2.1410 1.59
55a -13.3560 73a -0.9133 1.79
56a -13.0231 73a -0.9133 1.87
61a -11.5895 76a 0.5063 1.38
62a -11.5364 76a 0.5063 1.12
66a -9.9993 80a 2.3008 1.12
69a -8.8403 81a 2.4084 2.06
69a -8.8403 82a 2.5365 5.2
69a -8.8403 87a 3.3005 1.43

Final results

Total Energy -918.79036664 Eh
Final Single Point Energy -918.65460206
Nuclear Repulsion 1488.9386683 Eh
Dispersion correction -0.001962735 Eh

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