GENERAL INFO

Title: /Testing_functionals_for_UV 1_PBE0_Open_UV_solv
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321368
Program: Orca 5.0.4 - RELEASE
Author: Dietrich, Fabian
Formula: C18H12O3
Calculation type: Single point
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C6 1.384269
C1 H22 1.082903
C1 C2 1.387055
C2 C3 1.389243
C2 H23 1.082926
C3 C4 1.382594
C3 H24 1.083065
C4 C5 1.398211
C4 H25 1.082473
C5 C7 1.455019
C5 C6 1.397590
C6 H26 1.083879
C7 H27 1.087574
C7 C8 1.345868
C8 C11 1.457751
C8 C9 1.480844
C9 O13 1.190050
C9 O10 1.374756
O10 C12 1.379147
C11 C15 1.354077
C11 C12 1.480713
C12 O14 1.192320
C15 C16 1.445516
C15 H28 1.085004
C16 C17 1.405163
C16 C21 1.402131
C17 C18 1.380920
C17 H29 1.084358
C18 C19 1.387785
C18 H30 1.082824
C19 H31 1.083223
C19 C20 1.388787
C20 C21 1.382539
C20 H32 1.083020
C21 H33 1.078993

Solvation input

CPCM Dielectric -0.01686314Eh

Parameters:
Epsilon 6.9700
Refrac 1.4070
Epsilon function type CPCM

Radii (Å):
C 2.0400
O 1.8240
H 1.3200

Total SCF energy

Value Units
Total Energy -918.11099172 Eh
Nuclear Repulsion 1489.30649925 Eh
Electronic Energy -2407.41749097 Eh
One Electron Energy -4204.02114632 Eh
Two Electron Energy 1796.60365535 Eh
Potential Energy -1832.15848007 Eh
Kinetic Energy 914.04748835 Eh
Virial Ratio 2.00444562

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.16675 11.19684 -2.96990
y -11.48887 9.43301 -2.05586
z 1.59128 -1.19811 0.39317
μ [Debye] 9.23532

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 -33.740436 0.00 0 0.0000
1 singlet -33.624126 3.16 25527 391.746 5.73E-01 1.64 -2.14 3.25E-01 2.72
2 singlet -33.594701 3.97 31985 312.650 9.10E-02 9.63E-01 8.71E-02 -2.29E-02 9.68E-01
3 singlet -33.591790 4.04 32624 306.527 2.00E-02 5.37E-02 -4.44E-01 -3.22E-02 4.49E-01
4 singlet -33.590779 4.07 32846 304.457 4.91E-02 5.88E-01 -2.98E-01 -2.39E-01 7.01E-01
5 singlet -33.579282 4.39 35369 282.736 6.55E-01 1.47 1.97 -1.78E-01 2.47
6 singlet -33.575127 4.50 36281 275.629 1.63E-01 -7.74E-01 -9.39E-01 7.74E-02 1.21
7 singlet -33.565457 4.76 38403 260.398 1.29E-02 1.43E-01 -3.00E-01 1.23E-02 3.32E-01
8 singlet -33.558165 4.96 40004 249.980 1.23E-02 2.47E-01 -2.00E-01 1.31E-02 3.19E-01
9 singlet -33.554526 5.06 40802 245.087 7.28E-03 -1.41E-01 1.95E-01 -2.20E-02 2.42E-01
10 singlet -33.554116 5.07 40892 244.547 1.51E-02 -3.35E-01 3.25E-02 -9.16E-02 3.49E-01
11 singlet -33.547805 5.24 42277 236.536 6.41E-03 -2.11E-01 6.38E-02 -3.46E-02 2.23E-01
12 singlet -33.545429 5.31 42799 233.654 3.39E-02 -3.76E-01 -3.10E-01 -1.50E-01 5.10E-01
13 singlet -33.545224 5.31 42844 233.408 1.13E-01 6.51E-01 -6.17E-01 -2.64E-01 9.35E-01
14 singlet -33.542071 5.40 43536 229.698 6.35E-02 -5.64E-01 -2.70E-01 2.98E-01 6.93E-01
15 singlet -33.533658 5.63 45382 220.352 8.02E-03 1.55E-01 1.84E-01 1.01E-02 2.41E-01
16 singlet -33.532440 5.66 45650 219.062 1.15E-01 2.91E-01 8.64E-01 -2.71E-02 9.12E-01
17 singlet -33.527090 5.81 46824 213.569 4.02E-04 2.01E-02 1.67E-02 4.63E-02 5.31E-02
18 singlet -33.522128 5.94 47913 208.715 1.92E-02 1.59E-01 -3.14E-01 8.97E-02 3.63E-01
19 singlet -33.519403 6.01 48511 206.142 9.74E-04 7.83E-02 2.16E-02 -2.06E-03 8.13E-02
20 singlet -33.515647 6.12 49335 202.697 3.24E-02 -4.23E-01 -1.78E-01 7.10E-02 4.65E-01
21 singlet -33.514139 6.16 49666 201.347 1.48E-03 -5.55E-02 2.49E-03 -8.20E-02 9.91E-02
22 singlet -33.513138 6.18 49886 200.460 1.75E-02 -3.22E-01 1.03E-01 3.27E-02 3.40E-01
23 singlet -33.509451 6.29 50695 197.260 1.92E-02 2.70E-01 -2.27E-01 -6.81E-03 3.53E-01
24 singlet -33.509182 6.29 50754 197.031 1.21E-02 -2.81E-01 -1.71E-03 3.40E-03 2.81E-01
25 singlet -33.507197 6.35 51190 195.354 4.19E-03 9.25E-02 1.06E-01 -8.40E-02 1.64E-01
26 singlet -33.500015 6.54 52766 189.518 2.65E-01 7.53E-01 1.04 -2.60E-02 1.28
27 singlet -33.499651 6.55 52846 189.231 2.10E-01 -9.48E-01 -6.38E-01 7.51E-02 1.14
28 singlet -33.497699 6.61 53274 187.710 8.30E-02 -5.65E-01 4.39E-01 -1.48E-02 7.16E-01
29 singlet -33.496465 6.64 53545 186.760 8.30E-02 5.99E-01 -3.70E-01 1.17E-01 7.14E-01
30 singlet -33.488992 6.84 55185 181.210 2.66E-01 -4.31E-01 1.15 2.64E-01 1.25
31 singlet -33.485896 6.93 55865 179.006 3.71E-02 4.07E-01 2.26E-01 4.00E-02 4.68E-01
32 singlet -33.485106 6.95 56038 178.452 1.01E-01 5.42E-01 3.74E-01 -3.99E-01 7.70E-01
33 singlet -33.483987 6.98 56284 177.673 1.45E-02 2.24E-01 4.40E-02 -1.81E-01 2.92E-01
34 singlet -33.482938 7.01 56514 176.949 6.99E-02 4.64E-01 -2.43E-01 -3.63E-01 6.38E-01
35 singlet -33.481002 7.06 56939 175.629 3.22E-02 3.97E-01 -1.48E-01 -7.87E-02 4.31E-01
36 singlet -33.480840 7.06 56974 175.519 5.53E-03 1.47E-01 1.24E-02 1.00E-01 1.78E-01
37 singlet -33.480441 7.07 57062 175.250 1.26E-02 -1.49E-01 -2.21E-01 3.32E-02 2.69E-01
38 singlet -33.479928 7.09 57175 174.904 5.48E-02 4.70E-01 -2.67E-01 1.51E-01 5.62E-01
39 singlet -33.478346 7.13 57522 173.849 4.24E-02 -9.36E-02 -2.68E-01 -4.02E-01 4.92E-01
40 singlet -33.477718 7.15 57660 173.434 1.00E-01 -6.47E-01 -3.75E-01 1.20E-01 7.58E-01
41 singlet -33.477302 7.16 57751 173.159 1.35E-02 -1.34E-01 -1.31E-01 2.04E-01 2.77E-01
42 singlet -33.475908 7.20 58057 172.246 6.31E-02 -5.13E-01 -3.05E-01 2.59E-02 5.98E-01
43 singlet -33.473798 7.26 58520 170.884 1.25E-01 -5.31E-01 6.10E-01 2.29E-01 8.41E-01
44 singlet -33.472893 7.28 58719 170.306 1.20E-01 5.66E-01 -5.94E-01 -2.86E-02 8.21E-01
45 singlet -33.471804 7.31 58958 169.615 1.24E-01 -7.55E-01 3.43E-01 -7.64E-02 8.33E-01
46 singlet -33.471080 7.33 59117 169.159 1.40E-01 5.18E-01 -7.09E-01 1.09E-01 8.85E-01
47 singlet -33.467603 7.42 59880 167.003 1.94E-01 -1.08E-01 9.96E-01 2.55E-01 1.03
48 singlet -33.466768 7.45 60063 166.494 1.61E-01 -1.49E-01 -9.25E-01 -7.07E-02 9.39E-01
49 singlet -33.463924 7.52 60687 164.781 7.46E-02 -2.58E-01 -5.62E-01 -1.48E-01 6.36E-01
50 singlet -33.463855 7.53 60702 164.741 3.85E-02 2.95E-01 -3.46E-01 4.52E-02 4.57E-01
51 singlet -33.462586 7.56 60981 163.988 2.81E-01 -7.68E-01 5.97E-01 7.56E-01 1.23
52 singlet -33.462267 7.57 61051 163.800 8.04E-03 1.74E-01 9.79E-03 1.14E-01 2.08E-01
53 singlet -33.460126 7.63 61521 162.549 1.32E-01 -7.69E-01 -7.07E-02 3.33E-01 8.41E-01
54 singlet -33.459960 7.63 61557 162.452 1.60E-01 -6.40E-01 1.84E-01 6.42E-01 9.26E-01
55 singlet -33.459330 7.65 61695 162.089 6.43E-02 -8.30E-02 5.34E-01 2.24E-01 5.86E-01
56 singlet -33.459107 7.66 61744 161.960 8.86E-02 6.52E-01 1.41E-01 -1.63E-01 6.87E-01
57 singlet -33.458640 7.67 61847 161.691 8.29E-02 -6.48E-01 -1.38E-01 -3.68E-02 6.64E-01
58 singlet -33.456232 7.73 62375 160.322 4.50E-03 5.26E-02 4.76E-02 -1.36E-01 1.54E-01
59 singlet -33.455925 7.74 62443 160.149 2.63E-03 -5.30E-02 1.03E-01 2.05E-02 1.17E-01
60 singlet -33.455073 7.76 62630 159.671 3.54E-01 1.29 1.89E-01 -3.72E-01 1.36
61 singlet -33.453278 7.81 63024 158.672 1.16E-01 1.16E-01 -6.92E-01 -3.40E-01 7.80E-01
62 singlet -33.451582 7.86 63396 157.741 5.35E-02 7.64E-02 5.00E-01 1.46E-01 5.27E-01
63 singlet -33.450259 7.90 63686 157.021 3.26E-02 1.94E-01 3.58E-01 5.02E-02 4.10E-01
64 singlet -33.449707 7.91 63807 156.723 9.56E-03 2.14E-01 5.73E-02 1.34E-02 2.22E-01
65 singlet -33.448878 7.93 63989 156.278 1.73E-01 -5.74E-01 -7.48E-01 -5.69E-04 9.43E-01
66 singlet -33.447292 7.98 64337 155.433 3.48E-02 3.31E-01 2.59E-01 -3.12E-02 4.22E-01
67 singlet -33.445354 8.03 64763 154.411 3.18E-03 -1.22E-01 2.58E-02 2.13E-02 1.27E-01
68 singlet -33.445251 8.03 64785 154.358 3.89E-03 -1.16E-01 1.92E-02 -7.59E-02 1.40E-01
69 singlet -33.444679 8.05 64911 154.059 1.46E-02 2.52E-01 -4.99E-02 8.97E-02 2.72E-01
70 singlet -33.443817 8.07 65100 153.612 1.57E-02 -2.17E-01 2.56E-03 1.80E-01 2.82E-01
71 singlet -33.441991 8.12 65501 152.672 2.66E-03 -1.14E-01 2.82E-03 1.46E-02 1.15E-01
72 singlet -33.440381 8.16 65854 151.852 3.69E-02 3.55E-01 -1.81E-01 1.59E-01 4.29E-01
73 singlet -33.437718 8.24 66439 150.517 3.43E-03 -9.36E-02 3.59E-02 8.33E-02 1.30E-01
74 singlet -33.437119 8.25 66570 150.219 7.14E-03 -1.72E-01 -7.08E-02 -2.46E-02 1.87E-01
75 singlet -33.436508 8.27 66704 149.917 1.17E-02 9.46E-02 2.12E-01 6.23E-02 2.40E-01
76 singlet -33.435605 8.29 66902 149.473 7.47E-03 -2.10E-02 1.88E-01 2.75E-02 1.91E-01
77 singlet -33.435136 8.31 67005 149.243 1.64E-02 -1.60E-01 -2.25E-01 -6.46E-02 2.84E-01
78 singlet -33.434369 8.33 67174 148.870 8.08E-03 1.67E-01 -9.97E-02 -4.08E-02 1.99E-01
79 singlet -33.431204 8.41 67868 147.346 1.74E-02 -1.56E-01 1.28E-01 -2.08E-01 2.90E-01
80 singlet -33.430773 8.43 67963 147.141 9.03E-03 3.44E-02 -8.03E-02 -1.90E-01 2.09E-01
81 singlet -33.429370 8.46 68271 146.477 5.60E-03 5.41E-02 -4.89E-02 1.47E-01 1.64E-01
82 singlet -33.429108 8.47 68328 146.354 1.20E-02 -1.14E-01 1.57E-01 1.42E-01 2.41E-01
83 singlet -33.428529 8.49 68455 146.082 1.19E-03 -9.67E-03 -1.91E-02 -7.27E-02 7.58E-02
84 singlet -33.428045 8.50 68562 145.856 4.38E-03 1.18E-01 7.42E-02 3.83E-02 1.45E-01
85 singlet -33.427599 8.51 68659 145.648 4.95E-03 -1.27E-01 7.14E-02 4.83E-02 1.54E-01
86 singlet -33.426445 8.54 68913 145.113 2.50E-02 -2.68E-01 1.52E-01 1.55E-01 3.45E-01
87 singlet -33.426132 8.55 68981 144.968 5.14E-02 -4.34E-01 -1.52E-01 1.83E-01 4.95E-01
88 singlet -33.425310 8.57 69162 144.590 1.24E-02 -2.29E-01 2.63E-02 7.82E-02 2.43E-01
89 singlet -33.424681 8.59 69300 144.302 7.48E-03 9.91E-02 1.59E-01 -1.83E-02 1.88E-01
90 singlet -33.423683 8.62 69519 143.847 1.07E-02 -4.89E-02 1.41E-01 1.68E-01 2.25E-01
91 singlet -33.422704 8.65 69734 143.404 1.03E-02 -8.30E-04 -1.17E-01 -1.87E-01 2.21E-01
92 singlet -33.422037 8.66 69880 143.104 1.02E-02 -1.29E-01 7.49E-02 1.61E-01 2.20E-01
93 singlet -33.421899 8.67 69910 143.042 1.84E-02 -1.78E-01 -1.62E-02 2.34E-01 2.95E-01
94 singlet -33.421225 8.69 70058 142.740 8.96E-03 3.83E-02 1.99E-01 2.75E-02 2.05E-01
95 singlet -33.420861 8.70 70138 142.577 1.30E-02 2.33E-01 7.00E-02 3.95E-02 2.47E-01
96 singlet -33.419957 8.72 70337 142.175 1.70E-02 2.31E-01 2.63E-02 -1.58E-01 2.82E-01
97 singlet -33.419590 8.73 70417 142.012 9.02E-03 1.42E-01 1.22E-02 -1.47E-01 2.05E-01
98 singlet -33.418928 8.75 70563 141.720 9.55E-03 -2.04E-01 5.27E-02 -9.18E-03 2.11E-01
99 singlet -33.418453 8.76 70667 141.511 4.00E-02 -1.72E-01 3.85E-01 9.24E-02 4.32E-01
100 singlet -33.418089 8.77 70747 141.351 5.71E-03 1.41E-01 -7.94E-02 -1.41E-02 1.63E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.16Osc. strength : 5.73E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.5063 72a -2.7972 96.3

2 singlet∆E (eV): 3.97Osc. strength : 9.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -7.7045 72a -2.7972 26.67
70a -7.6286 72a -2.7972 1.23
71a -6.5063 73a -1.8477 67.92

3 singlet∆E (eV): 4.04Osc. strength : 2.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -7.6670 72a -2.7972 24.11
70a -7.6286 72a -2.7972 69.3
71a -6.5063 74a -0.5396 2.44

4 singlet∆E (eV): 4.07Osc. strength : 4.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -7.6670 72a -2.7972 69.56
70a -7.6286 72a -2.7972 22.23
71a -6.5063 75a -0.4573 3.1

5 singlet∆E (eV): 4.39Osc. strength : 6.55E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -8.4129 72a -2.7972 17.76
68a -7.7045 72a -2.7972 49.91
71a -6.5063 73a -1.8477 24.63
71a -6.5063 76a -0.1588 1.64

6 singlet∆E (eV): 4.50Osc. strength : 1.63E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -8.9568 72a -2.7972 1.22
65a -8.9568 73a -1.8477 2.52
66a -8.7090 72a -2.7972 3.68
67a -8.4129 72a -2.7972 66.39
67a -8.4129 73a -1.8477 3.08
68a -7.7045 72a -2.7972 16.08
71a -6.5063 73a -1.8477 2.06
71a -6.5063 76a -0.1588 1.26

7 singlet∆E (eV): 4.76Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -8.9568 72a -2.7972 36.83
65a -8.9568 73a -1.8477 1.78
66a -8.7090 72a -2.7972 5.82
67a -8.4129 72a -2.7972 5.91
67a -8.4129 73a -1.8477 35.77
67a -8.4129 76a -0.1588 1.55
68a -7.7045 73a -1.8477 8.14

8 singlet∆E (eV): 4.96Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -7.7045 74a -0.5396 1.75
69a -7.6670 72a -2.7972 2.7
69a -7.6670 73a -1.8477 45.67
70a -7.6286 73a -1.8477 12.3
71a -6.5063 74a -0.5396 32.34
71a -6.5063 75a -0.4573 1.43

9 singlet∆E (eV): 5.06Osc. strength : 7.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -7.7045 73a -1.8477 1.13
69a -7.6670 73a -1.8477 13.24
70a -7.6286 72a -2.7972 3.42
70a -7.6286 73a -1.8477 63.17
71a -6.5063 74a -0.5396 2.17
71a -6.5063 75a -0.4573 14.28

10 singlet∆E (eV): 5.07Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -8.9568 72a -2.7972 19.24
66a -8.7090 72a -2.7972 5.56
67a -8.4129 73a -1.8477 1.74
68a -7.7045 73a -1.8477 67.3

11 singlet∆E (eV): 5.24Osc. strength : 6.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -8.9568 72a -2.7972 1.3
65a -8.9568 73a -1.8477 1.03
66a -8.7090 72a -2.7972 44.83
67a -8.4129 73a -1.8477 27.65
67a -8.4129 76a -0.1588 1.2
68a -7.7045 73a -1.8477 9.06
71a -6.5063 77a 0.1210 8.19

12 singlet∆E (eV): 5.31Osc. strength : 3.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -8.9568 72a -2.7972 31.84
66a -8.7090 72a -2.7972 17.4
67a -8.4129 73a -1.8477 18.54
68a -7.7045 73a -1.8477 5.15
69a -7.6670 73a -1.8477 6.7
71a -6.5063 74a -0.5396 11
71a -6.5063 77a 0.1210 2.25

13 singlet∆E (eV): 5.31Osc. strength : 1.13E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -8.9568 72a -2.7972 4.35
66a -8.7090 72a -2.7972 7.37
67a -8.4129 73a -1.8477 1.91
68a -7.7045 73a -1.8477 3.08
69a -7.6670 73a -1.8477 26.82
69a -7.6670 76a -0.1588 1.57
70a -7.6286 73a -1.8477 2.21
71a -6.5063 74a -0.5396 44.29
71a -6.5063 75a -0.4573 1.5
71a -6.5063 77a 0.1210 1.93

14 singlet∆E (eV): 5.40Osc. strength : 6.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -7.6670 73a -1.8477 1.6
70a -7.6286 72a -2.7972 1.06
70a -7.6286 73a -1.8477 17.3
70a -7.6286 76a -0.1588 2.43
70a -7.6286 77a 0.1210 2.49
71a -6.5063 75a -0.4573 69.97

15 singlet∆E (eV): 5.63Osc. strength : 8.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -8.9568 73a -1.8477 73.35
65a -8.9568 76a -0.1588 2.26
66a -8.7090 73a -1.8477 12.48
67a -8.4129 72a -2.7972 5.06

16 singlet∆E (eV): 5.66Osc. strength : 1.15E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
64a -9.6665 72a -2.7972 1.68
66a -8.7090 73a -1.8477 4.23
68a -7.7045 72a -2.7972 1.76
69a -7.6670 74a -0.5396 2.13
71a -6.5063 76a -0.1588 83.8

17 singlet∆E (eV): 5.81Osc. strength : 4.02E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -9.7548 72a -2.7972 87.3
63a -9.7548 73a -1.8477 4.29
64a -9.6665 72a -2.7972 2.63
71a -6.5063 77a 0.1210 1.22

18 singlet∆E (eV): 5.94Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
62a -9.9049 72a -2.7972 4.17
63a -9.7548 72a -2.7972 1.64
64a -9.6665 72a -2.7972 8.56
66a -8.7090 72a -2.7972 4.64
66a -8.7090 73a -1.8477 1.6
70a -7.6286 75a -0.4573 1.93
71a -6.5063 77a 0.1210 66.08

19 singlet∆E (eV): 6.01Osc. strength : 9.74E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
61a -10.0514 72a -2.7972 1.39
62a -9.9049 72a -2.7972 19.77
62a -9.9049 73a -1.8477 1.36
63a -9.7548 72a -2.7972 2.25
64a -9.6665 72a -2.7972 34.78
65a -8.9568 73a -1.8477 3.88
66a -8.7090 73a -1.8477 28.75
71a -6.5063 77a 0.1210 3.68

20 singlet∆E (eV): 6.12Osc. strength : 3.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -10.1551 72a -2.7972 1.93
62a -9.9049 72a -2.7972 45.13
62a -9.9049 73a -1.8477 2.54
64a -9.6665 72a -2.7972 31.71
66a -8.7090 72a -2.7972 1.53
66a -8.7090 73a -1.8477 1.52
68a -7.7045 74a -0.5396 1.5
70a -7.6286 75a -0.4573 1.79
71a -6.5063 77a 0.1210 5.97

21 singlet∆E (eV): 6.16Osc. strength : 1.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
61a -10.0514 72a -2.7972 3.47
64a -9.6665 72a -2.7972 5.61
66a -8.7090 73a -1.8477 2.73
66a -8.7090 74a -0.5396 2.8
68a -7.7045 74a -0.5396 45.37
68a -7.7045 75a -0.4573 1.42
69a -7.6670 73a -1.8477 1.41
69a -7.6670 76a -0.1588 18.67
69a -7.6670 77a 0.1210 5.46
70a -7.6286 76a -0.1588 3.79

22 singlet∆E (eV): 6.18Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
61a -10.0514 72a -2.7972 11.37
62a -9.9049 72a -2.7972 18.47
64a -9.6665 72a -2.7972 10.51
65a -8.9568 73a -1.8477 5.08
66a -8.7090 73a -1.8477 29.08
67a -8.4129 73a -1.8477 1.63
68a -7.7045 74a -0.5396 6.23
69a -7.6670 74a -0.5396 3.78
69a -7.6670 76a -0.1588 3.37
69a -7.6670 77a 0.1210 1.06

23 singlet∆E (eV): 6.29Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -10.1551 72a -2.7972 22.68
60a -10.1551 73a -1.8477 1.16
61a -10.0514 72a -2.7972 7.4
66a -8.7090 73a -1.8477 2.25
66a -8.7090 75a -0.4573 2.31
68a -7.7045 74a -0.5396 1.05
68a -7.7045 75a -0.4573 28.99
69a -7.6670 77a 0.1210 1.55
70a -7.6286 74a -0.5396 6.04
70a -7.6286 76a -0.1588 10.08

24 singlet∆E (eV): 6.29Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -10.2534 72a -2.7972 1.41
60a -10.1551 72a -2.7972 32.02
60a -10.1551 73a -1.8477 1.9
61a -10.0514 72a -2.7972 17.22
62a -9.9049 72a -2.7972 1.75
66a -8.7090 73a -1.8477 3.16
66a -8.7090 75a -0.4573 1.24
68a -7.7045 75a -0.4573 16.87
69a -7.6670 74a -0.5396 2.24
69a -7.6670 76a -0.1588 2.95

25 singlet∆E (eV): 6.35Osc. strength : 4.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -10.2534 72a -2.7972 83.75
59a -10.2534 73a -1.8477 4.23
60a -10.1551 72a -2.7972 4.36
61a -10.0514 72a -2.7972 1.05
66a -8.7090 73a -1.8477 1.19

26 singlet∆E (eV): 6.54Osc. strength : 2.65E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -10.2534 72a -2.7972 3.61
60a -10.1551 72a -2.7972 13.62
61a -10.0514 72a -2.7972 26.8
68a -7.7045 75a -0.4573 2.76
69a -7.6670 74a -0.5396 16.71
70a -7.6286 74a -0.5396 21.58
70a -7.6286 75a -0.4573 5.93

27 singlet∆E (eV): 6.55Osc. strength : 2.10E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -10.2534 72a -2.7972 1.39
60a -10.1551 72a -2.7972 6.6
61a -10.0514 72a -2.7972 12.57
68a -7.7045 75a -0.4573 1.33
69a -7.6670 75a -0.4573 2.09
70a -7.6286 74a -0.5396 58.91
70a -7.6286 75a -0.4573 8.08
70a -7.6286 76a -0.1588 2.42
70a -7.6286 77a 0.1210 1.27

28 singlet∆E (eV): 6.61Osc. strength : 8.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -7.7045 75a -0.4573 1.04
68a -7.7045 76a -0.1588 7.89
69a -7.6670 74a -0.5396 21.79
69a -7.6670 75a -0.4573 35.05
70a -7.6286 75a -0.4573 30.05

29 singlet∆E (eV): 6.64Osc. strength : 8.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
61a -10.0514 73a -1.8477 1.33
68a -7.7045 75a -0.4573 2.2
68a -7.7045 76a -0.1588 26.33
69a -7.6670 74a -0.5396 11.61
69a -7.6670 75a -0.4573 47.76
70a -7.6286 75a -0.4573 1.45

30 singlet∆E (eV): 6.84Osc. strength : 2.66E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -10.1551 72a -2.7972 5.88
61a -10.0514 72a -2.7972 6.64
66a -8.7090 73a -1.8477 1.14
66a -8.7090 74a -0.5396 1.72
66a -8.7090 76a -0.1588 1.12
68a -7.7045 74a -0.5396 5.49
68a -7.7045 77a 0.1210 33.39
69a -7.6670 74a -0.5396 7.45
69a -7.6670 75a -0.4573 2.04
69a -7.6670 76a -0.1588 3.06

31 singlet∆E (eV): 6.93Osc. strength : 3.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -10.1551 73a -1.8477 2.55
61a -10.0514 73a -1.8477 15.85
64a -9.6665 73a -1.8477 8.51
68a -7.7045 75a -0.4573 2.15
68a -7.7045 76a -0.1588 5.18
68a -7.7045 77a 0.1210 3.15
69a -7.6670 74a -0.5396 1.54
69a -7.6670 76a -0.1588 1.91
70a -7.6286 76a -0.1588 2.8
71a -6.5063 78a 1.4962 38.94

32 singlet∆E (eV): 6.95Osc. strength : 1.01E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -8.7090 75a -0.4573 2.71
67a -8.4129 75a -0.4573 5.62
68a -7.7045 74a -0.5396 2.33
68a -7.7045 75a -0.4573 17.49
69a -7.6670 76a -0.1588 4.68
70a -7.6286 76a -0.1588 49.83
70a -7.6286 77a 0.1210 1.79
71a -6.5063 78a 1.4962 7.37

33 singlet∆E (eV): 6.98Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5714 72a -2.7972 1.95
56a -11.3348 72a -2.7972 4.36
58a -10.8504 72a -2.7972 52.5
61a -10.0514 73a -1.8477 5.45
63a -9.7548 73a -1.8477 3.15
68a -7.7045 74a -0.5396 2.53
68a -7.7045 76a -0.1588 1.63
68a -7.7045 77a 0.1210 1.24
69a -7.6670 76a -0.1588 8.28
69a -7.6670 77a 0.1210 2.41

34 singlet∆E (eV): 7.01Osc. strength : 6.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
58a -10.8504 72a -2.7972 10.7
66a -8.7090 74a -0.5396 4.65
68a -7.7045 74a -0.5396 8.1
68a -7.7045 75a -0.4573 1.33
68a -7.7045 76a -0.1588 11.81
68a -7.7045 77a 0.1210 2.7
69a -7.6670 74a -0.5396 2.73
69a -7.6670 76a -0.1588 31.28
69a -7.6670 77a 0.1210 11
70a -7.6286 76a -0.1588 3.71

35 singlet∆E (eV): 7.06Osc. strength : 3.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
58a -10.8504 72a -2.7972 1.67
60a -10.1551 73a -1.8477 3.7
61a -10.0514 73a -1.8477 17.97
63a -9.7548 73a -1.8477 1.05
64a -9.6665 73a -1.8477 7.35
65a -8.9568 75a -0.4573 1.7
67a -8.4129 75a -0.4573 12.06
68a -7.7045 76a -0.1588 2.32
70a -7.6286 77a 0.1210 1.73
71a -6.5063 78a 1.4962 24.39

36 singlet∆E (eV): 7.06Osc. strength : 5.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
61a -10.0514 73a -1.8477 6.66
63a -9.7548 73a -1.8477 3.31
63a -9.7548 75a -0.4573 1.03
65a -8.9568 75a -0.4573 3.7
67a -8.4129 74a -0.5396 1.75
67a -8.4129 75a -0.4573 31.15
68a -7.7045 75a -0.4573 2.1
69a -7.6670 76a -0.1588 2.51
69a -7.6670 77a 0.1210 2.67
70a -7.6286 76a -0.1588 8.09

37 singlet∆E (eV): 7.07Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -11.3348 73a -1.8477 2.11
58a -10.8504 73a -1.8477 1.13
60a -10.1551 72a -2.7972 1.76
60a -10.1551 73a -1.8477 2.25
61a -10.0514 73a -1.8477 1.27
63a -9.7548 72a -2.7972 3.15
63a -9.7548 73a -1.8477 71.73
67a -8.4129 75a -0.4573 1.54
68a -7.7045 75a -0.4573 1.19
70a -7.6286 77a 0.1210 3.81

38 singlet∆E (eV): 7.09Osc. strength : 5.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5714 72a -2.7972 1.39
59a -10.2534 73a -1.8477 1.12
60a -10.1551 73a -1.8477 4.47
61a -10.0514 73a -1.8477 5.35
63a -9.7548 73a -1.8477 1.9
64a -9.6665 73a -1.8477 9.04
65a -8.9568 76a -0.1588 1.48
65a -8.9568 77a 0.1210 1.26
66a -8.7090 74a -0.5396 1.09
67a -8.4129 73a -1.8477 1.32

39 singlet∆E (eV): 7.13Osc. strength : 4.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
58a -10.8504 72a -2.7972 1.2
61a -10.0514 73a -1.8477 2.18
62a -9.9049 73a -1.8477 3.85
64a -9.6665 73a -1.8477 1.45
66a -8.7090 74a -0.5396 21.65
67a -8.4129 74a -0.5396 2.57
68a -7.7045 74a -0.5396 11.64
68a -7.7045 75a -0.4573 1.13
68a -7.7045 76a -0.1588 1.44
68a -7.7045 77a 0.1210 2.21

40 singlet∆E (eV): 7.15Osc. strength : 1.00E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
61a -10.0514 73a -1.8477 3.88
62a -9.9049 73a -1.8477 5.63
63a -9.7548 73a -1.8477 2.17
63a -9.7548 75a -0.4573 2.56
64a -9.6665 73a -1.8477 7.22
65a -8.9568 75a -0.4573 1.6
66a -8.7090 75a -0.4573 19.22
67a -8.4129 74a -0.5396 5.84
67a -8.4129 75a -0.4573 11.33
68a -7.7045 75a -0.4573 8.72

41 singlet∆E (eV): 7.16Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
58a -10.8504 72a -2.7972 3.14
62a -9.9049 72a -2.7972 3.8
62a -9.9049 73a -1.8477 65.42
62a -9.9049 76a -0.1588 1.24
64a -9.6665 73a -1.8477 1.03
66a -8.7090 75a -0.4573 3.5
67a -8.4129 75a -0.4573 2.67
67a -8.4129 76a -0.1588 2.13
68a -7.7045 74a -0.5396 1.07
68a -7.7045 77a 0.1210 1.85

42 singlet∆E (eV): 7.20Osc. strength : 6.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -11.3348 72a -2.7972 1.78
57a -11.1856 72a -2.7972 1.2
58a -10.8504 72a -2.7972 8.39
61a -10.0514 73a -1.8477 7.21
62a -9.9049 73a -1.8477 6.66
64a -9.6665 73a -1.8477 12.09
65a -8.9568 76a -0.1588 1.22
66a -8.7090 74a -0.5396 2.89
67a -8.4129 74a -0.5396 17.67
67a -8.4129 76a -0.1588 4.41

43 singlet∆E (eV): 7.26Osc. strength : 1.25E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5714 72a -2.7972 2.9
60a -10.1551 73a -1.8477 2.1
61a -10.0514 73a -1.8477 1.1
62a -9.9049 73a -1.8477 3.1
64a -9.6665 73a -1.8477 3.87
66a -8.7090 75a -0.4573 1.32
67a -8.4129 74a -0.5396 51.22
67a -8.4129 75a -0.4573 8.15
67a -8.4129 76a -0.1588 5.71
67a -8.4129 77a 0.1210 2.97

44 singlet∆E (eV): 7.28Osc. strength : 1.20E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -11.3348 72a -2.7972 1.07
64a -9.6665 73a -1.8477 17.93
67a -8.4129 74a -0.5396 1.36
68a -7.7045 76a -0.1588 2.94
71a -6.5063 79a 1.7232 57.78
71a -6.5063 81a 1.9976 2.45
71a -6.5063 82a 2.1693 2.05

45 singlet∆E (eV): 7.31Osc. strength : 1.24E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -11.3348 72a -2.7972 1.21
58a -10.8504 72a -2.7972 1.08
60a -10.1551 73a -1.8477 13.82
64a -9.6665 73a -1.8477 11.92
65a -8.9568 76a -0.1588 1.09
67a -8.4129 74a -0.5396 1.51
67a -8.4129 76a -0.1588 10.05
67a -8.4129 77a 0.1210 2.18
68a -7.7045 76a -0.1588 1.71
69a -7.6670 74a -0.5396 1.5

46 singlet∆E (eV): 7.33Osc. strength : 1.40E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -10.1551 73a -1.8477 25.28
62a -9.9049 73a -1.8477 1.26
63a -9.7548 73a -1.8477 3.99
64a -9.6665 73a -1.8477 8.15
65a -8.9568 77a 0.1210 1.47
67a -8.4129 76a -0.1588 20.03
68a -7.7045 76a -0.1588 6.19
68a -7.7045 77a 0.1210 1.44
70a -7.6286 75a -0.4573 1.17
71a -6.5063 79a 1.7232 1.13

47 singlet∆E (eV): 7.42Osc. strength : 1.94E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5714 72a -2.7972 27.83
56a -11.3348 72a -2.7972 8.96
58a -10.8504 72a -2.7972 1.9
58a -10.8504 73a -1.8477 2.09
60a -10.1551 72a -2.7972 1.18
60a -10.1551 73a -1.8477 1.74
61a -10.0514 73a -1.8477 1.3
65a -8.9568 76a -0.1588 1.37
66a -8.7090 73a -1.8477 1
66a -8.7090 76a -0.1588 1.92

48 singlet∆E (eV): 7.45Osc. strength : 1.61E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5714 72a -2.7972 34.13
57a -11.1856 72a -2.7972 4.05
58a -10.8504 73a -1.8477 1.42
60a -10.1551 73a -1.8477 13.85
61a -10.0514 73a -1.8477 9.81
66a -8.7090 76a -0.1588 1.75
67a -8.4129 76a -0.1588 9.77
67a -8.4129 77a 0.1210 3.17
68a -7.7045 77a 0.1210 3.81
69a -7.6670 74a -0.5396 1.27

49 singlet∆E (eV): 7.52Osc. strength : 7.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -11.3348 72a -2.7972 45.88
58a -10.8504 72a -2.7972 4.23
60a -10.1551 73a -1.8477 1.59
66a -8.7090 76a -0.1588 11.98
67a -8.4129 76a -0.1588 1.66
67a -8.4129 77a 0.1210 1.7
68a -7.7045 77a 0.1210 10.49
69a -7.6670 74a -0.5396 4.58
70a -7.6286 75a -0.4573 1.2
71a -6.5063 81a 1.9976 2.05

50 singlet∆E (eV): 7.53Osc. strength : 3.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5714 72a -2.7972 8.16
56a -11.3348 72a -2.7972 20.95
57a -11.1856 72a -2.7972 2.88
59a -10.2534 73a -1.8477 7.54
60a -10.1551 73a -1.8477 3.84
61a -10.0514 73a -1.8477 1.03
65a -8.9568 73a -1.8477 1.54
65a -8.9568 74a -0.5396 1.76
65a -8.9568 76a -0.1588 3.56
66a -8.7090 76a -0.1588 5.93

51 singlet∆E (eV): 7.56Osc. strength : 2.81E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
57a -11.1856 72a -2.7972 10.08
62a -9.9049 74a -0.5396 13.85
65a -8.9568 74a -0.5396 13.56
66a -8.7090 74a -0.5396 25.95
67a -8.4129 74a -0.5396 2.52
68a -7.7045 74a -0.5396 1.06
68a -7.7045 76a -0.1588 1.01
69a -7.6670 76a -0.1588 3.96
69a -7.6670 77a 0.1210 8.23
70a -7.6286 77a 0.1210 1.56

52 singlet∆E (eV): 7.57Osc. strength : 8.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -11.3348 72a -2.7972 2.48
66a -8.7090 75a -0.4573 2.39
68a -7.7045 78a 1.4962 1.59
71a -6.5063 80a 1.7989 17.15
71a -6.5063 81a 1.9976 60.4
71a -6.5063 82a 2.1693 1.59

53 singlet∆E (eV): 7.63Osc. strength : 1.32E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5714 72a -2.7972 1.17
57a -11.1856 72a -2.7972 8.08
58a -10.8504 72a -2.7972 1.04
59a -10.2534 72a -2.7972 1.58
59a -10.2534 73a -1.8477 37.25
63a -9.7548 75a -0.4573 9.27
65a -8.9568 74a -0.5396 5.77
66a -8.7090 75a -0.4573 5.76
66a -8.7090 77a 0.1210 1.7
67a -8.4129 75a -0.4573 5

54 singlet∆E (eV): 7.63Osc. strength : 1.60E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
57a -11.1856 72a -2.7972 5.34
59a -10.2534 73a -1.8477 11.33
60a -10.1551 73a -1.8477 3.98
61a -10.0514 73a -1.8477 1.41
62a -9.9049 74a -0.5396 1.58
63a -9.7548 75a -0.4573 8.53
65a -8.9568 74a -0.5396 3.84
65a -8.9568 75a -0.4573 5.07
66a -8.7090 74a -0.5396 2.6
66a -8.7090 75a -0.4573 10.81

55 singlet∆E (eV): 7.65Osc. strength : 6.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -11.3348 72a -2.7972 1.51
59a -10.2534 73a -1.8477 12.34
60a -10.1551 74a -0.5396 5.02
61a -10.0514 74a -0.5396 2.95
63a -9.7548 75a -0.4573 1.69
65a -8.9568 74a -0.5396 36.15
66a -8.7090 74a -0.5396 11.79
66a -8.7090 76a -0.1588 1.1
67a -8.4129 75a -0.4573 3.09
67a -8.4129 77a 0.1210 9.5

56 singlet∆E (eV): 7.66Osc. strength : 8.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5714 72a -2.7972 1.96
57a -11.1856 72a -2.7972 50.36
59a -10.2534 73a -1.8477 1.02
60a -10.1551 73a -1.8477 1.11
62a -9.9049 74a -0.5396 4.58
63a -9.7548 74a -0.5396 1.15
63a -9.7548 75a -0.4573 6.37
65a -8.9568 74a -0.5396 3.04
65a -8.9568 75a -0.4573 4.79
66a -8.7090 75a -0.4573 2.57

57 singlet∆E (eV): 7.67Osc. strength : 8.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -11.3348 72a -2.7972 1.31
57a -11.1856 72a -2.7972 1.41
59a -10.2534 73a -1.8477 11.3
60a -10.1551 73a -1.8477 2.08
60a -10.1551 74a -0.5396 1.4
61a -10.0514 73a -1.8477 3.92
62a -9.9049 74a -0.5396 4.26
65a -8.9568 74a -0.5396 8.08
66a -8.7090 72a -2.7972 1.2
66a -8.7090 77a 0.1210 4.05

58 singlet∆E (eV): 7.73Osc. strength : 4.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -10.2534 75a -0.4573 12.6
63a -9.7548 74a -0.5396 1.04
63a -9.7548 75a -0.4573 26.82
65a -8.9568 75a -0.4573 46.45
67a -8.4129 75a -0.4573 2.07
71a -6.5063 82a 2.1693 1.71

59 singlet∆E (eV): 7.74Osc. strength : 2.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -9.7548 75a -0.4573 2.99
66a -8.7090 76a -0.1588 2.05
68a -7.7045 78a 1.4962 3.94
71a -6.5063 79a 1.7232 2.89
71a -6.5063 81a 1.9976 1.36
71a -6.5063 82a 2.1693 58.03
71a -6.5063 83a 2.2878 20.1

60 singlet∆E (eV): 7.76Osc. strength : 3.54E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -9.7548 74a -0.5396 1.64
63a -9.7548 75a -0.4573 23.91
65a -8.9568 75a -0.4573 12.36
66a -8.7090 75a -0.4573 35
69a -7.6670 77a 0.1210 1.74
70a -7.6286 76a -0.1588 1.82
70a -7.6286 77a 0.1210 7.07
70a -7.6286 78a 1.4962 1.4
71a -6.5063 82a 2.1693 2.01

61 singlet∆E (eV): 7.81Osc. strength : 1.16E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
61a -10.0514 74a -0.5396 1.06
62a -9.9049 74a -0.5396 58.69
62a -9.9049 75a -0.4573 2.77
65a -8.9568 74a -0.5396 6.49
66a -8.7090 74a -0.5396 9.87
69a -7.6670 76a -0.1588 2.15
69a -7.6670 77a 0.1210 1.49
71a -6.5063 82a 2.1693 1.98
71a -6.5063 83a 2.2878 2.14

62 singlet∆E (eV): 7.86Osc. strength : 5.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
54a -11.9147 72a -2.7972 7.08
62a -9.9049 74a -0.5396 2.2
66a -8.7090 76a -0.1588 8.49
68a -7.7045 79a 1.7232 1.6
71a -6.5063 82a 2.1693 17.57
71a -6.5063 83a 2.2878 46.75

63 singlet∆E (eV): 7.90Osc. strength : 3.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
51a -12.1021 72a -2.7972 1.08
53a -12.0138 72a -2.7972 2.68
54a -11.9147 72a -2.7972 35.14
55a -11.5714 72a -2.7972 1.06
56a -11.3348 73a -1.8477 4.26
58a -10.8504 73a -1.8477 7.54
66a -8.7090 76a -0.1588 11.81
66a -8.7090 77a 0.1210 1.11
68a -7.7045 77a 0.1210 1.89
71a -6.5063 82a 2.1693 1.47

64 singlet∆E (eV): 7.91Osc. strength : 9.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -10.2534 73a -1.8477 3.67
65a -8.9568 76a -0.1588 76.45
67a -8.4129 77a 0.1210 8.79

65 singlet∆E (eV): 7.93Osc. strength : 1.73E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
53a -12.0138 72a -2.7972 1.02
54a -11.9147 72a -2.7972 25.66
57a -11.1856 72a -2.7972 1.2
58a -10.8504 72a -2.7972 1.13
58a -10.8504 73a -1.8477 1.24
60a -10.1551 74a -0.5396 3.28
61a -10.0514 74a -0.5396 1.88
62a -9.9049 76a -0.1588 1.42
65a -8.9568 77a 0.1210 4.48
66a -8.7090 76a -0.1588 29.81

66 singlet∆E (eV): 7.98Osc. strength : 3.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
51a -12.1021 72a -2.7972 1
53a -12.0138 72a -2.7972 1.92
56a -11.3348 73a -1.8477 1.78
58a -10.8504 73a -1.8477 4.95
60a -10.1551 74a -0.5396 27.83
60a -10.1551 75a -0.4573 1.29
61a -10.0514 74a -0.5396 15.08
65a -8.9568 74a -0.5396 9.73
65a -8.9568 77a 0.1210 8.06
66a -8.7090 76a -0.1588 8.26

67 singlet∆E (eV): 8.03Osc. strength : 3.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
53a -12.0138 72a -2.7972 7.75
54a -11.9147 72a -2.7972 5.21
55a -11.5714 72a -2.7972 1.18
56a -11.3348 73a -1.8477 2.43
58a -10.8504 73a -1.8477 5.73
60a -10.1551 74a -0.5396 1.05
63a -9.7548 76a -0.1588 1.04
69a -7.6670 78a 1.4962 36.8
69a -7.6670 80a 1.7989 7.39
69a -7.6670 81a 1.9976 2.93

68 singlet∆E (eV): 8.03Osc. strength : 3.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
53a -12.0138 72a -2.7972 11.1
54a -11.9147 72a -2.7972 11.05
55a -11.5714 72a -2.7972 3.12
56a -11.3348 73a -1.8477 3.81
58a -10.8504 73a -1.8477 13.07
59a -10.2534 75a -0.4573 1
60a -10.1551 74a -0.5396 3.52
61a -10.0514 74a -0.5396 1.87
63a -9.7548 74a -0.5396 1.37
63a -9.7548 76a -0.1588 2.11

69 singlet∆E (eV): 8.05Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -10.1551 74a -0.5396 7.5
61a -10.0514 74a -0.5396 4.26
65a -8.9568 74a -0.5396 3.34
65a -8.9568 77a 0.1210 45.51
65a -8.9568 80a 1.7989 1.56
66a -8.7090 77a 0.1210 18.38
67a -8.4129 76a -0.1588 5.4
69a -7.6670 78a 1.4962 1

70 singlet∆E (eV): 8.07Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -7.6670 78a 1.4962 14
69a -7.6670 79a 1.7232 5.22
70a -7.6286 78a 1.4962 34.8
70a -7.6286 79a 1.7232 34.82
70a -7.6286 80a 1.7989 2.75
70a -7.6286 82a 2.1693 2.2

71 singlet∆E (eV): 8.12Osc. strength : 2.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -12.4478 72a -2.7972 2.21
52a -12.0349 72a -2.7972 2.64
53a -12.0138 72a -2.7972 33.99
54a -11.9147 72a -2.7972 1.3
54a -11.9147 73a -1.8477 1.53
55a -11.5714 72a -2.7972 2.34
58a -10.8504 73a -1.8477 28.45
59a -10.2534 75a -0.4573 4.59
62a -9.9049 76a -0.1588 1.15
63a -9.7548 76a -0.1588 1.94

72 singlet∆E (eV): 8.16Osc. strength : 3.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -12.4478 72a -2.7972 1.48
53a -12.0138 72a -2.7972 4.23
57a -11.1856 72a -2.7972 1.4
59a -10.2534 75a -0.4573 2.68
62a -9.9049 76a -0.1588 2.62
65a -8.9568 76a -0.1588 2.93
65a -8.9568 77a 0.1210 15.8
66a -8.7090 76a -0.1588 2.24
66a -8.7090 77a 0.1210 42.69
67a -8.4129 77a 0.1210 1.17

73 singlet∆E (eV): 8.24Osc. strength : 3.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -12.4478 72a -2.7972 9.97
51a -12.1021 72a -2.7972 1.3
52a -12.0349 72a -2.7972 13.56
54a -11.9147 73a -1.8477 7.79
55a -11.5714 73a -1.8477 4.23
56a -11.3348 73a -1.8477 11.3
59a -10.2534 75a -0.4573 16.3
63a -9.7548 76a -0.1588 1.42
65a -8.9568 75a -0.4573 3.54
65a -8.9568 77a 0.1210 4.01

74 singlet∆E (eV): 8.25Osc. strength : 7.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
51a -12.1021 72a -2.7972 1.58
52a -12.0349 72a -2.7972 5.35
53a -12.0138 72a -2.7972 4.59
59a -10.2534 74a -0.5396 1.18
59a -10.2534 75a -0.4573 21.26
65a -8.9568 75a -0.4573 4.1
68a -7.7045 78a 1.4962 44.54
68a -7.7045 82a 2.1693 1.25
71a -6.5063 82a 2.1693 1.04
71a -6.5063 84a 2.8161 2.69

75 singlet∆E (eV): 8.27Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -12.4478 72a -2.7972 1.12
51a -12.1021 72a -2.7972 2.5
52a -12.0349 72a -2.7972 7.88
53a -12.0138 72a -2.7972 16.32
54a -11.9147 73a -1.8477 1.6
55a -11.5714 73a -1.8477 2.38
56a -11.3348 73a -1.8477 2.73
59a -10.2534 74a -0.5396 1.35
59a -10.2534 75a -0.4573 20.46
63a -9.7548 76a -0.1588 1.82

76 singlet∆E (eV): 8.29Osc. strength : 7.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -12.5608 72a -2.7972 1.12
51a -12.1021 72a -2.7972 1
52a -12.0349 72a -2.7972 45.94
54a -11.9147 73a -1.8477 4.28
56a -11.3348 73a -1.8477 16.77
58a -10.8504 73a -1.8477 7.67
59a -10.2534 75a -0.4573 2.56
60a -10.1551 76a -0.1588 1.99
64a -9.6665 76a -0.1588 1.15

77 singlet∆E (eV): 8.31Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
51a -12.1021 72a -2.7972 54.27
51a -12.1021 73a -1.8477 2.3
52a -12.0349 72a -2.7972 8.39
53a -12.0138 72a -2.7972 1.59
60a -10.1551 74a -0.5396 1.74
62a -9.9049 76a -0.1588 3.94
62a -9.9049 77a 0.1210 2.16
63a -9.7548 74a -0.5396 1.02
63a -9.7548 76a -0.1588 3.78
63a -9.7548 77a 0.1210 2.67

78 singlet∆E (eV): 8.33Osc. strength : 8.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
51a -12.1021 72a -2.7972 15.95
52a -12.0349 72a -2.7972 4.25
53a -12.0138 72a -2.7972 2.48
55a -11.5714 73a -1.8477 1.08
56a -11.3348 73a -1.8477 1.36
62a -9.9049 76a -0.1588 1.45
63a -9.7548 74a -0.5396 9.96
63a -9.7548 76a -0.1588 23.35
63a -9.7548 77a 0.1210 22.41
66a -8.7090 77a 0.1210 2.18

79 singlet∆E (eV): 8.41Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -12.4478 72a -2.7972 13.2
52a -12.0349 72a -2.7972 4.18
53a -12.0138 72a -2.7972 1.67
55a -11.5714 73a -1.8477 8.11
56a -11.3348 73a -1.8477 3.25
57a -11.1856 73a -1.8477 1.27
58a -10.8504 73a -1.8477 6.24
62a -9.9049 76a -0.1588 7.12
62a -9.9049 77a 0.1210 2.49
63a -9.7548 76a -0.1588 2.63

80 singlet∆E (eV): 8.43Osc. strength : 9.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -12.5608 72a -2.7972 1.09
50a -12.4478 72a -2.7972 11.35
55a -11.5714 73a -1.8477 5.91
56a -11.3348 73a -1.8477 5.44
58a -10.8504 73a -1.8477 4.79
63a -9.7548 74a -0.5396 1.65
64a -9.6665 74a -0.5396 1.42
69a -7.6670 78a 1.4962 1.97
69a -7.6670 79a 1.7232 25.74
69a -7.6670 80a 1.7989 6.51

81 singlet∆E (eV): 8.46Osc. strength : 5.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -12.4478 72a -2.7972 1.92
56a -11.3348 73a -1.8477 2.02
58a -10.8504 73a -1.8477 1.44
64a -9.6665 74a -0.5396 4.59
64a -9.6665 75a -0.4573 1.36
68a -7.7045 78a 1.4962 3.57
68a -7.7045 79a 1.7232 1.19
68a -7.7045 81a 1.9976 4.36
69a -7.6670 83a 2.2878 1.12
71a -6.5063 84a 2.8161 37.12

82 singlet∆E (eV): 8.47Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -10.1551 74a -0.5396 3.55
61a -10.0514 74a -0.5396 2.39
63a -9.7548 74a -0.5396 1.67
64a -9.6665 74a -0.5396 72.99
64a -9.6665 75a -0.4573 2.72
68a -7.7045 78a 1.4962 1.01
68a -7.7045 79a 1.7232 2.12
69a -7.6670 80a 1.7989 1.09
71a -6.5063 84a 2.8161 2.36
71a -6.5063 85a 2.8776 3.11

83 singlet∆E (eV): 8.49Osc. strength : 1.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -12.4478 72a -2.7972 9.37
51a -12.1021 72a -2.7972 10.59
54a -11.9147 73a -1.8477 1.02
62a -9.9049 73a -1.8477 2.38
62a -9.9049 75a -0.4573 1.08
62a -9.9049 76a -0.1588 45.54
62a -9.9049 77a 0.1210 11.76
68a -7.7045 79a 1.7232 1.29

84 singlet∆E (eV): 8.50Osc. strength : 4.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -11.3348 73a -1.8477 1.05
64a -9.6665 75a -0.4573 13.41
68a -7.7045 78a 1.4962 1.45
68a -7.7045 79a 1.7232 52.33
68a -7.7045 80a 1.7989 1.23
68a -7.7045 82a 2.1693 3.75
69a -7.6670 79a 1.7232 2.08
70a -7.6286 78a 1.4962 2.39
70a -7.6286 79a 1.7232 3.17
71a -6.5063 82a 2.1693 1.16

85 singlet∆E (eV): 8.51Osc. strength : 4.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
61a -10.0514 75a -0.4573 1.43
64a -9.6665 74a -0.5396 6.09
64a -9.6665 75a -0.4573 50.43
68a -7.7045 79a 1.7232 12.5
70a -7.6286 78a 1.4962 5.46
70a -7.6286 79a 1.7232 6.41
71a -6.5063 84a 2.8161 1.63

86 singlet∆E (eV): 8.54Osc. strength : 2.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5714 73a -1.8477 1.01
64a -9.6665 75a -0.4573 3.88
68a -7.7045 79a 1.7232 1.96
68a -7.7045 80a 1.7989 4.48
68a -7.7045 83a 2.2878 1.22
70a -7.6286 78a 1.4962 1.93
70a -7.6286 79a 1.7232 2.01
71a -6.5063 84a 2.8161 26.41
71a -6.5063 85a 2.8776 36
71a -6.5063 86a 2.9956 4.83

87 singlet∆E (eV): 8.55Osc. strength : 5.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -12.4478 72a -2.7972 2.84
56a -11.3348 73a -1.8477 2.44
57a -11.1856 73a -1.8477 12.97
64a -9.6665 75a -0.4573 17.82
69a -7.6670 78a 1.4962 2.67
69a -7.6670 79a 1.7232 3.18
70a -7.6286 78a 1.4962 19.12
70a -7.6286 79a 1.7232 19.15
70a -7.6286 82a 2.1693 4.43
70a -7.6286 83a 2.2878 1.85

88 singlet∆E (eV): 8.57Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -12.4478 72a -2.7972 7.67
55a -11.5714 73a -1.8477 1.95
56a -11.3348 73a -1.8477 2.5
57a -11.1856 73a -1.8477 50.41
60a -10.1551 76a -0.1588 1.03
61a -10.0514 76a -0.1588 1.83
64a -9.6665 75a -0.4573 3.12
68a -7.7045 79a 1.7232 3.22
70a -7.6286 78a 1.4962 5.7
70a -7.6286 79a 1.7232 5.74

89 singlet∆E (eV): 8.59Osc. strength : 7.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
48a -12.8940 72a -2.7972 1.1
49a -12.5608 72a -2.7972 18.61
50a -12.4478 72a -2.7972 4.82
55a -11.5714 73a -1.8477 18.86
56a -11.3348 73a -1.8477 5.38
57a -11.1856 73a -1.8477 20.74
58a -10.8504 73a -1.8477 1.61
60a -10.1551 76a -0.1588 4.51
60a -10.1551 77a 0.1210 1.04
61a -10.0514 76a -0.1588 1.95

90 singlet∆E (eV): 8.62Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
58a -10.8504 74a -0.5396 1.25
61a -10.0514 74a -0.5396 2.59
63a -9.7548 74a -0.5396 20
63a -9.7548 75a -0.4573 1.37
63a -9.7548 76a -0.1588 4.28
63a -9.7548 77a 0.1210 1.79
64a -9.6665 74a -0.5396 3.05
69a -7.6670 78a 1.4962 6.43
69a -7.6670 79a 1.7232 10.68
69a -7.6670 80a 1.7989 23.22

91 singlet∆E (eV): 8.65Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -12.5608 72a -2.7972 5.05
54a -11.9147 73a -1.8477 1.27
59a -10.2534 76a -0.1588 2.51
59a -10.2534 77a 0.1210 2.31
63a -9.7548 74a -0.5396 12.66
67a -8.4129 77a 0.1210 1.45
67a -8.4129 78a 1.4962 3.99
67a -8.4129 79a 1.7232 2.26
67a -8.4129 80a 1.7989 5.73
68a -7.7045 80a 1.7989 33.55

92 singlet∆E (eV): 8.66Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -12.5608 72a -2.7972 8.15
54a -11.9147 73a -1.8477 1.45
60a -10.1551 76a -0.1588 3.44
60a -10.1551 77a 0.1210 1.99
61a -10.0514 76a -0.1588 3.19
63a -9.7548 74a -0.5396 17.07
63a -9.7548 75a -0.4573 1.09
63a -9.7548 76a -0.1588 3.84
64a -9.6665 76a -0.1588 2.55
68a -7.7045 80a 1.7989 2.11

93 singlet∆E (eV): 8.67Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -12.5608 72a -2.7972 1.66
60a -10.1551 76a -0.1588 2.06
61a -10.0514 76a -0.1588 1.21
63a -9.7548 74a -0.5396 16.15
63a -9.7548 75a -0.4573 1.13
63a -9.7548 76a -0.1588 2.94
63a -9.7548 77a 0.1210 2.33
68a -7.7045 80a 1.7989 16.16
68a -7.7045 82a 2.1693 1
69a -7.6670 79a 1.7232 1.38

94 singlet∆E (eV): 8.69Osc. strength : 8.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -12.5608 72a -2.7972 15.1
50a -12.4478 72a -2.7972 1.01
55a -11.5714 73a -1.8477 3.63
56a -11.3348 73a -1.8477 1.43
60a -10.1551 76a -0.1588 14.44
60a -10.1551 77a 0.1210 4.52
61a -10.0514 75a -0.4573 1.18
61a -10.0514 76a -0.1588 8.78
61a -10.0514 77a 0.1210 2.4
63a -9.7548 74a -0.5396 1.14

95 singlet∆E (eV): 8.70Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -10.1551 76a -0.1588 1.12
61a -10.0514 75a -0.4573 1.04
69a -7.6670 79a 1.7232 1.34
69a -7.6670 80a 1.7989 4.81
69a -7.6670 82a 2.1693 2.48
70a -7.6286 79a 1.7232 3
70a -7.6286 80a 1.7989 18.49
70a -7.6286 81a 1.9976 1.12
70a -7.6286 82a 2.1693 17.95
70a -7.6286 84a 2.8161 1.13

96 singlet∆E (eV): 8.72Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -12.5608 72a -2.7972 1.65
50a -12.4478 72a -2.7972 7.55
54a -11.9147 73a -1.8477 2.73
55a -11.5714 73a -1.8477 9.2
56a -11.3348 73a -1.8477 1.78
59a -10.2534 76a -0.1588 2.07
59a -10.2534 77a 0.1210 1.72
60a -10.1551 76a -0.1588 1.86
61a -10.0514 76a -0.1588 1.13
68a -7.7045 79a 1.7232 1.57

97 singlet∆E (eV): 8.73Osc. strength : 9.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -12.5608 72a -2.7972 3.08
50a -12.4478 72a -2.7972 6.21
54a -11.9147 73a -1.8477 3.36
55a -11.5714 73a -1.8477 7.84
56a -11.3348 73a -1.8477 2.23
59a -10.2534 76a -0.1588 1.7
59a -10.2534 77a 0.1210 1.41
61a -10.0514 75a -0.4573 1.69
68a -7.7045 80a 1.7989 2.49
69a -7.6670 80a 1.7989 6.37

98 singlet∆E (eV): 8.75Osc. strength : 9.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -12.5608 72a -2.7972 2.31
50a -12.4478 72a -2.7972 4.04
54a -11.9147 73a -1.8477 1.04
55a -11.5714 73a -1.8477 4.31
56a -11.3348 73a -1.8477 2.37
61a -10.0514 74a -0.5396 1.6
64a -9.6665 76a -0.1588 1.07
68a -7.7045 79a 1.7232 1.08
68a -7.7045 80a 1.7989 1.91
69a -7.6670 82a 2.1693 4.4

99 singlet∆E (eV): 8.76Osc. strength : 4.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -12.5608 72a -2.7972 3.8
52a -12.0349 72a -2.7972 1.22
55a -11.5714 73a -1.8477 2.31
60a -10.1551 76a -0.1588 1.73
64a -9.6665 76a -0.1588 68.43
67a -8.4129 78a 1.4962 2.99
67a -8.4129 79a 1.7232 1.14
67a -8.4129 81a 1.9976 1.61
68a -7.7045 81a 1.9976 3.31

100 singlet∆E (eV): 8.77Osc. strength : 5.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
48a -12.8940 72a -2.7972 1.52
49a -12.5608 72a -2.7972 10.98
55a -11.5714 73a -1.8477 3.44
59a -10.2534 74a -0.5396 3.09
59a -10.2534 76a -0.1588 11.76
59a -10.2534 77a 0.1210 11.49
60a -10.1551 74a -0.5396 4.46
61a -10.0514 74a -0.5396 10.19
61a -10.0514 76a -0.1588 3.12
64a -9.6665 76a -0.1588 2.96

Final results

Total Energy -918.11099172 Eh
Final Single Point Energy -917.99468215
CPCM Dielectric -0.01686314 Eh
Nuclear Repulsion 1489.30649925 Eh

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