GENERAL INFO

Title: /Testing_functionals_for_UV 1_PBE0_Closed_solv
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321371
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 1.349837
C1 H22 1.083324
C1 C2 1.442984
C2 H23 1.082989
C2 C3 1.337010
C3 C4 1.491915
C3 H24 1.083487
C4 C5 1.516097
C4 C15 1.546552
C4 H25 1.107228
C5 C7 1.358080
C5 C6 1.431156
C6 H26 1.083924
C7 H27 1.082307
C7 C8 1.420035
C8 C11 1.347642
C8 C9 1.483453
C9 O13 1.189361
C9 O10 1.371220
O10 C12 1.397329
C11 C12 1.466636
C11 C15 1.489552
C12 O14 1.188861
C15 H28 1.101183
C15 C16 1.509602
C16 C17 1.391397
C16 C21 1.388377
C17 C18 1.384771
C17 H29 1.084696
C18 C19 1.387928
C18 H30 1.083093
C19 C20 1.385558
C19 H31 1.082941
C20 H32 1.083127
C20 C21 1.387197
C21 H33 1.084336

Solvation input

CPCM Dielectric -0.01941079Eh

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 -918.09766615 Eh
Nuclear Repulsion 1567.29419196 Eh
Electronic Energy -2485.39185811 Eh
One Electron Energy -4359.86291789 Eh
Two Electron Energy 1874.47105978 Eh
Potential Energy -1832.11773189 Eh
Kinetic Energy 914.02006574 Eh
Virial Ratio 2.00446117

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.38397 10.18220 -3.20177
y -11.14188 10.22297 -0.91891
z 5.42589 -4.35202 1.07386
μ [Debye] 8.89590

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 -33.739946 0.00 0 0.0000
1 singlet -33.645137 2.58 20808 480.590 3.06E-01 2.13 5.11E-02 -5.20E-01 2.20
2 singlet -33.615368 3.39 27342 365.746 3.04E-02 -5.50E-01 -1.37E-01 2.08E-01 6.05E-01
3 singlet -33.605101 3.67 29595 337.900 4.76E-03 5.96E-02 -2.22E-01 -4.95E-03 2.30E-01
4 singlet -33.598619 3.85 31017 322.402 9.52E-02 4.71E-01 8.18E-01 -3.44E-01 1.00
5 singlet -33.589120 4.10 33102 302.096 2.15E-02 1.10E-01 4.26E-01 -1.43E-01 4.63E-01
6 singlet -33.579570 4.36 35198 284.107 1.92E-01 -2.87E-01 1.25 -3.84E-01 1.34
7 singlet -33.571525 4.58 36964 270.536 8.57E-03 1.52E-01 -2.29E-01 2.22E-02 2.76E-01
8 singlet -33.560718 4.88 39336 254.224 3.08E-03 -1.57E-02 1.28E-02 1.59E-01 1.60E-01
9 singlet -33.557678 4.96 40003 249.984 8.15E-04 -5.35E-02 1.88E-02 5.90E-02 8.19E-02
10 singlet -33.556149 5.00 40339 247.904 3.08E-02 3.19E-01 -3.85E-01 -3.01E-02 5.01E-01
11 singlet -33.549489 5.18 41800 239.235 1.72E-03 9.57E-02 1.96E-02 6.35E-02 1.16E-01
12 singlet -33.546782 5.26 42394 235.882 4.01E-02 -1.16E-01 -4.99E-01 2.22E-01 5.58E-01
13 singlet -33.544074 5.33 42989 232.621 8.17E-03 1.65E-01 1.45E-01 -1.18E-01 2.50E-01
14 singlet -33.537664 5.50 44395 225.251 1.35E-02 -5.44E-03 -2.89E-01 1.29E-01 3.17E-01
15 singlet -33.536537 5.53 44643 224.002 2.01E-03 -5.70E-02 1.05E-02 1.07E-01 1.21E-01
16 singlet -33.527259 5.79 46679 214.231 1.37E-02 4.17E-02 3.04E-01 -4.84E-02 3.11E-01
17 singlet -33.524195 5.87 47352 211.188 3.76E-01 1.41 -7.71E-01 -1.52E-01 1.61
18 singlet -33.522222 5.92 47785 209.274 5.34E-02 2.81E-01 -5.17E-01 1.46E-01 6.06E-01
19 singlet -33.520884 5.96 48078 207.996 1.58E-03 8.26E-02 -6.07E-02 1.87E-02 1.04E-01
20 singlet -33.518119 6.04 48685 205.404 1.80E-01 -1.00 1.21E-01 4.38E-01 1.10
21 singlet -33.513411 6.16 49718 201.135 2.35E-01 1.06 4.83E-01 -4.34E-01 1.24
22 singlet -33.510286 6.25 50404 198.398 1.91E-02 4.68E-02 3.36E-01 9.76E-02 3.53E-01
23 singlet -33.509124 6.28 50659 197.399 3.47E-02 1.25E-01 -4.13E-01 1.96E-01 4.74E-01
24 singlet -33.505043 6.39 51555 193.970 8.66E-02 -2.57E-01 -6.28E-01 3.01E-01 7.43E-01
25 singlet -33.503633 6.43 51865 192.812 1.18E-02 2.48E-01 -1.10E-01 -3.53E-02 2.74E-01
26 singlet -33.500864 6.51 52472 190.579 1.13E-01 -7.89E-01 2.65E-01 1.32E-01 8.42E-01
27 singlet -33.498037 6.58 53093 188.352 5.73E-02 8.54E-02 2.95E-01 -5.10E-01 5.96E-01
28 singlet -33.495115 6.66 53734 186.104 8.25E-03 8.56E-02 -2.02E-01 -4.90E-02 2.24E-01
29 singlet -33.492045 6.75 54408 183.800 2.08E-03 8.88E-02 -6.85E-02 7.28E-03 1.12E-01
30 singlet -33.491629 6.76 54499 183.492 1.26E-01 5.60E-01 -6.51E-01 -1.53E-01 8.73E-01
31 singlet -33.489054 6.83 55064 181.608 2.03E-01 -2.72E-01 1.06 9.90E-02 1.10
32 singlet -33.488307 6.85 55228 181.069 2.81E-02 9.11E-02 -3.86E-01 -1.01E-01 4.09E-01
33 singlet -33.486863 6.89 55545 180.036 7.63E-03 1.98E-01 -7.43E-02 -1.97E-02 2.12E-01
34 singlet -33.483017 6.99 56389 177.341 3.71E-02 -4.16E-01 2.05E-01 3.07E-02 4.65E-01
35 singlet -33.482624 7.00 56475 177.070 1.76E-02 -2.54E-01 -5.10E-02 1.88E-01 3.21E-01
36 singlet -33.479965 7.07 57059 175.259 3.46E-02 -1.12E-01 2.66E-01 3.40E-01 4.46E-01
37 singlet -33.479398 7.09 57183 174.878 2.48E-03 7.77E-02 -1.03E-02 9.04E-02 1.19E-01
38 singlet -33.479001 7.10 57271 174.611 2.94E-01 1.09E-01 5.45E-01 1.17 1.30
39 singlet -33.476704 7.16 57775 173.088 1.26E-01 -1.93E-01 7.83E-01 2.60E-01 8.47E-01
40 singlet -33.476498 7.17 57820 172.952 5.13E-01 4.03E-01 -1.61 3.76E-01 1.70
41 singlet -33.475174 7.20 58111 172.088 7.29E-02 -5.29E-01 2.47E-01 -2.68E-01 6.43E-01
42 singlet -33.473661 7.25 58443 171.110 1.46E-01 2.73E-01 6.26E-01 -5.97E-01 9.07E-01
43 singlet -33.470890 7.32 59051 169.348 5.46E-02 1.33E-01 2.69E-01 -4.62E-01 5.51E-01
44 singlet -33.469494 7.36 59357 168.474 3.58E-03 1.29E-01 -2.79E-03 -5.54E-02 1.41E-01
45 singlet -33.468909 7.38 59486 168.110 6.36E-02 -4.55E-02 1.36E-01 -5.75E-01 5.93E-01
46 singlet -33.467551 7.41 59783 167.272 3.10E-01 1.79E-01 -3.96E-01 -1.23 1.30
47 singlet -33.465554 7.47 60222 166.054 4.67E-02 -3.46E-01 8.49E-02 -3.58E-01 5.05E-01
48 singlet -33.464963 7.48 60352 165.698 3.95E-01 2.33E-01 -1.40 3.71E-01 1.46
49 singlet -33.464090 7.51 60543 165.173 1.16E-01 4.87E-01 -6.27E-01 4.22E-02 7.95E-01
50 singlet -33.463575 7.52 60656 164.865 4.88E-02 -2.73E-01 3.93E-01 1.88E-01 5.15E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 2.58Osc. strength : 3.06E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -7.2955 72a -3.0388 1.04
71a -6.1276 72a -3.0388 95.07

2 singlet∆E (eV): 3.39Osc. strength : 3.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -8.5521 72a -3.0388 3.02
70a -7.2955 72a -3.0388 94.05
71a -6.1276 73a -1.5856 1.1

3 singlet∆E (eV): 3.67Osc. strength : 4.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -7.4634 72a -3.0388 99.72

4 singlet∆E (eV): 3.85Osc. strength : 9.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -8.5521 72a -3.0388 1.55
68a -8.0084 72a -3.0388 15.03
71a -6.1276 73a -1.5856 78.96

5 singlet∆E (eV): 4.10Osc. strength : 2.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -8.5521 72a -3.0388 83.68
67a -8.5521 73a -1.5856 3.41
68a -8.0084 72a -3.0388 2.32
70a -7.2955 72a -3.0388 3.94
71a -6.1276 73a -1.5856 3.5

6 singlet∆E (eV): 4.36Osc. strength : 1.92E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -9.0550 72a -3.0388 1.29
67a -8.5521 72a -3.0388 4.4
68a -8.0084 72a -3.0388 73.81
71a -6.1276 73a -1.5856 11.18
71a -6.1276 76a 0.1695 1.47

7 singlet∆E (eV): 4.58Osc. strength : 8.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
64a -9.5495 72a -3.0388 4.58
66a -9.0550 72a -3.0388 86.76
66a -9.0550 73a -1.5856 2.87

8 singlet∆E (eV): 4.88Osc. strength : 3.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -7.2955 73a -1.5856 1.33
71a -6.1276 74a -0.4509 95.31

9 singlet∆E (eV): 4.96Osc. strength : 8.15E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -8.5521 72a -3.0388 1.11
70a -7.2955 73a -1.5856 94.71
71a -6.1276 74a -0.4509 1.27

10 singlet∆E (eV): 5.00Osc. strength : 3.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.1276 75a -0.3386 95.63

11 singlet∆E (eV): 5.18Osc. strength : 1.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -7.4634 73a -1.5856 94.64
70a -7.2955 74a -0.4509 1.68

12 singlet∆E (eV): 5.26Osc. strength : 4.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -10.0777 72a -3.0388 1.33
63a -9.7272 72a -3.0388 3.92
64a -9.5495 72a -3.0388 23.13
65a -9.3265 72a -3.0388 48.68
66a -9.0550 72a -3.0388 3.85
66a -9.0550 73a -1.5856 1.09
68a -8.0084 72a -3.0388 1.26
68a -8.0084 73a -1.5856 2.59
71a -6.1276 76a 0.1695 7.81

13 singlet∆E (eV): 5.33Osc. strength : 8.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
64a -9.5495 72a -3.0388 12.44
65a -9.3265 72a -3.0388 1.34
68a -8.0084 73a -1.5856 17.11
69a -7.4634 73a -1.5856 1.24
71a -6.1276 74a -0.4509 1.03
71a -6.1276 76a 0.1695 59.31

14 singlet∆E (eV): 5.50Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
64a -9.5495 72a -3.0388 28.46
65a -9.3265 72a -3.0388 24.7
68a -8.0084 73a -1.5856 30.53
69a -7.4634 74a -0.4509 1.85
69a -7.4634 75a -0.3386 2.46
70a -7.2955 74a -0.4509 3.31
70a -7.2955 75a -0.3386 1.71

15 singlet∆E (eV): 5.53Osc. strength : 2.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
64a -9.5495 72a -3.0388 3.55
65a -9.3265 72a -3.0388 4.92
68a -8.0084 73a -1.5856 1.41
69a -7.4634 73a -1.5856 2.58
69a -7.4634 74a -0.4509 15.43
69a -7.4634 75a -0.3386 21.95
70a -7.2955 74a -0.4509 28.19
70a -7.2955 75a -0.3386 15.94
70a -7.2955 76a 0.1695 1.31
71a -6.1276 76a 0.1695 1.67

16 singlet∆E (eV): 5.79Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
58a -10.6888 72a -3.0388 1.46
59a -10.3260 72a -3.0388 4.06
60a -10.0777 72a -3.0388 4.45
61a -9.9748 72a -3.0388 55.82
63a -9.7272 72a -3.0388 5.8
67a -8.5521 72a -3.0388 1.76
67a -8.5521 73a -1.5856 18.84
68a -8.0084 73a -1.5856 1.59

17 singlet∆E (eV): 5.87Osc. strength : 3.76E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -10.3260 72a -3.0388 1.19
61a -9.9748 72a -3.0388 7.9
63a -9.7272 72a -3.0388 34.34
64a -9.5495 72a -3.0388 14.69
65a -9.3265 72a -3.0388 2.12
68a -8.0084 72a -3.0388 1.51
68a -8.0084 73a -1.5856 15.94
71a -6.1276 76a 0.1695 11.38
71a -6.1276 77a 0.9792 2.55

18 singlet∆E (eV): 5.92Osc. strength : 5.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -10.3260 72a -3.0388 4.94
60a -10.0777 72a -3.0388 3.36
62a -9.7685 72a -3.0388 76.96
63a -9.7272 72a -3.0388 3.39
67a -8.5521 73a -1.5856 1.75
71a -6.1276 77a 0.9792 3.11

19 singlet∆E (eV): 5.96Osc. strength : 1.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -10.0777 72a -3.0388 3.36
61a -9.9748 72a -3.0388 24.57
62a -9.7685 72a -3.0388 2.01
64a -9.5495 72a -3.0388 1.47
64a -9.5495 73a -1.5856 1.69
66a -9.0550 72a -3.0388 1.38
66a -9.0550 73a -1.5856 2.77
67a -8.5521 72a -3.0388 2.36
67a -8.5521 73a -1.5856 52.57
67a -8.5521 76a 0.1695 1.29

20 singlet∆E (eV): 6.04Osc. strength : 1.80E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -10.3260 72a -3.0388 7.01
60a -10.0777 72a -3.0388 31.94
62a -9.7685 72a -3.0388 3.19
63a -9.7272 72a -3.0388 20.68
64a -9.5495 72a -3.0388 4.36
64a -9.5495 73a -1.5856 1.07
65a -9.3265 72a -3.0388 2.98
68a -8.0084 73a -1.5856 8.97
71a -6.1276 76a 0.1695 3.51
71a -6.1276 77a 0.9792 6.85

21 singlet∆E (eV): 6.16Osc. strength : 2.35E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -10.3260 72a -3.0388 3.91
60a -10.0777 72a -3.0388 43.35
61a -9.9748 72a -3.0388 1.67
62a -9.7685 72a -3.0388 2.22
63a -9.7272 72a -3.0388 7.52
65a -9.3265 72a -3.0388 5.62
67a -8.5521 73a -1.5856 6.66
68a -8.0084 73a -1.5856 10.78
71a -6.1276 76a 0.1695 5.23
71a -6.1276 77a 0.9792 3.76

22 singlet∆E (eV): 6.25Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -10.3260 72a -3.0388 1.44
60a -10.0777 72a -3.0388 2.27
69a -7.4634 74a -0.4509 26.51
69a -7.4634 75a -0.3386 10.18
70a -7.2955 74a -0.4509 25.23
70a -7.2955 75a -0.3386 27.34
71a -6.1276 78a 1.3988 2.06

23 singlet∆E (eV): 6.28Osc. strength : 3.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -10.3260 72a -3.0388 2.31
62a -9.7685 72a -3.0388 5.67
63a -9.7272 72a -3.0388 14.1
65a -9.3265 72a -3.0388 1.16
68a -8.0084 73a -1.5856 1.07
70a -7.2955 75a -0.3386 1.44
71a -6.1276 76a 0.1695 1.21
71a -6.1276 77a 0.9792 57.76
71a -6.1276 78a 1.3988 7.15

24 singlet∆E (eV): 6.39Osc. strength : 8.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -10.3260 72a -3.0388 63.29
62a -9.7685 72a -3.0388 3.39
63a -9.7272 72a -3.0388 4.06
66a -9.0550 73a -1.5856 1.65
67a -8.5521 73a -1.5856 1.94
69a -7.4634 74a -0.4509 1
71a -6.1276 77a 0.9792 12.76

25 singlet∆E (eV): 6.43Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -10.3260 72a -3.0388 1.96
60a -10.0777 73a -1.5856 1.38
64a -9.5495 72a -3.0388 1.86
65a -9.3265 73a -1.5856 1.79
66a -9.0550 72a -3.0388 1.39
66a -9.0550 73a -1.5856 77.86
67a -8.5521 73a -1.5856 5.09

26 singlet∆E (eV): 6.51Osc. strength : 1.13E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -8.0084 74a -0.4509 1.21
71a -6.1276 77a 0.9792 8.07
71a -6.1276 78a 1.3988 78.76
71a -6.1276 79a 1.8351 1.05
71a -6.1276 80a 1.9052 2.02

27 singlet∆E (eV): 6.58Osc. strength : 5.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
58a -10.6888 72a -3.0388 1.89
69a -7.4634 74a -0.4509 1.38
69a -7.4634 75a -0.3386 4.86
70a -7.2955 74a -0.4509 5.71
70a -7.2955 75a -0.3386 9.45
70a -7.2955 76a 0.1695 68.5

28 singlet∆E (eV): 6.66Osc. strength : 8.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -11.2896 72a -3.0388 9.95
58a -10.6888 72a -3.0388 1.19
60a -10.0777 72a -3.0388 4.03
60a -10.0777 73a -1.5856 3.84
61a -9.9748 72a -3.0388 1.47
61a -9.9748 73a -1.5856 1.25
63a -9.7272 73a -1.5856 1.2
64a -9.5495 73a -1.5856 25.49
65a -9.3265 73a -1.5856 38.71
66a -9.0550 73a -1.5856 1.06

29 singlet∆E (eV): 6.75Osc. strength : 2.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5595 72a -3.0388 4.22
56a -11.2896 72a -3.0388 1.1
57a -11.1592 72a -3.0388 7.03
58a -10.6888 72a -3.0388 70.18
59a -10.3260 72a -3.0388 2.03
61a -9.9748 73a -1.5856 2.06
65a -9.3265 73a -1.5856 2.38
68a -8.0084 74a -0.4509 1.5
70a -7.2955 76a 0.1695 2.69

30 singlet∆E (eV): 6.76Osc. strength : 1.26E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -9.3265 73a -1.5856 1.54
68a -8.0084 74a -0.4509 85.71
68a -8.0084 75a -0.3386 1.89
69a -7.4634 75a -0.3386 1.33
70a -7.2955 74a -0.4509 1.07
71a -6.1276 78a 1.3988 1.12

31 singlet∆E (eV): 6.83Osc. strength : 2.03E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -9.3265 73a -1.5856 1.19
68a -8.0084 74a -0.4509 4.3
68a -8.0084 75a -0.3386 7.73
69a -7.4634 74a -0.4509 11.03
69a -7.4634 75a -0.3386 5.53
69a -7.4634 76a 0.1695 52.68
70a -7.2955 74a -0.4509 2.62
70a -7.2955 75a -0.3386 8.69

32 singlet∆E (eV): 6.85Osc. strength : 2.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
58a -10.6888 72a -3.0388 1.21
64a -9.5495 73a -1.5856 7.88
65a -9.3265 73a -1.5856 5.33
68a -8.0084 75a -0.3386 60.14
68a -8.0084 76a 0.1695 1.4
69a -7.4634 76a 0.1695 8
71a -6.1276 79a 1.8351 5.3

33 singlet∆E (eV): 6.89Osc. strength : 7.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
62a -9.7685 73a -1.5856 1.04
64a -9.5495 73a -1.5856 9.89
65a -9.3265 73a -1.5856 6.76
68a -8.0084 75a -0.3386 20.71
71a -6.1276 78a 1.3988 1.24
71a -6.1276 79a 1.8351 45.02
71a -6.1276 80a 1.9052 3.41
71a -6.1276 81a 1.9603 3.48

34 singlet∆E (eV): 6.99Osc. strength : 3.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5595 72a -3.0388 1.26
56a -11.2896 72a -3.0388 5.09
57a -11.1592 72a -3.0388 1.99
64a -9.5495 73a -1.5856 6.18
65a -9.3265 73a -1.5856 13.16
68a -8.0084 75a -0.3386 2.21
71a -6.1276 79a 1.8351 18.1
71a -6.1276 80a 1.9052 25.68
71a -6.1276 81a 1.9603 14.51
71a -6.1276 83a 2.3548 1.18

35 singlet∆E (eV): 7.00Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5595 72a -3.0388 22.25
56a -11.2896 72a -3.0388 20.38
57a -11.1592 72a -3.0388 32.24
58a -10.6888 72a -3.0388 14.27
65a -9.3265 73a -1.5856 1.17

36 singlet∆E (eV): 7.07Osc. strength : 3.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
53a -11.9907 72a -3.0388 1.04
56a -11.2896 72a -3.0388 25.08
57a -11.1592 72a -3.0388 5.93
60a -10.0777 73a -1.5856 1.26
61a -9.9748 73a -1.5856 5.18
64a -9.5495 73a -1.5856 1.25
65a -9.3265 73a -1.5856 4.52
69a -7.4634 75a -0.3386 1.66
69a -7.4634 76a 0.1695 1.1
70a -7.2955 74a -0.4509 1.05

37 singlet∆E (eV): 7.09Osc. strength : 2.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -11.2896 72a -3.0388 10.93
57a -11.1592 72a -3.0388 2.95
58a -10.6888 72a -3.0388 1.19
61a -9.9748 73a -1.5856 12.11
64a -9.5495 73a -1.5856 7.27
65a -9.3265 73a -1.5856 2.08
68a -8.0084 75a -0.3386 3.56
68a -8.0084 76a 0.1695 11.62
71a -6.1276 79a 1.8351 3.71
71a -6.1276 81a 1.9603 27.47

38 singlet∆E (eV): 7.10Osc. strength : 2.94E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -11.2896 72a -3.0388 2.65
57a -11.1592 72a -3.0388 2.26
66a -9.0550 74a -0.4509 1.35
67a -8.5521 74a -0.4509 20.22
69a -7.4634 75a -0.3386 24.37
69a -7.4634 76a 0.1695 5.42
70a -7.2955 74a -0.4509 13.83
70a -7.2955 76a 0.1695 12.13
71a -6.1276 80a 1.9052 3.03
71a -6.1276 82a 2.1221 3.47

39 singlet∆E (eV): 7.16Osc. strength : 1.26E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5595 72a -3.0388 1.79
56a -11.2896 72a -3.0388 4
57a -11.1592 72a -3.0388 1.18
60a -10.0777 73a -1.5856 2.03
61a -9.9748 73a -1.5856 8.54
67a -8.5521 74a -0.4509 7.44
67a -8.5521 75a -0.3386 3.34
69a -7.4634 74a -0.4509 5.32
69a -7.4634 76a 0.1695 8.95
70a -7.2955 75a -0.3386 3.32

40 singlet∆E (eV): 7.17Osc. strength : 5.13E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5595 72a -3.0388 6.74
56a -11.2896 72a -3.0388 7.47
59a -10.3260 73a -1.5856 1
60a -10.0777 73a -1.5856 1.7
61a -9.9748 73a -1.5856 10.96
63a -9.7272 73a -1.5856 1.2
64a -9.5495 73a -1.5856 5.58
66a -9.0550 75a -0.3386 1.24
67a -8.5521 75a -0.3386 11.95
68a -8.0084 76a 0.1695 2.52

41 singlet∆E (eV): 7.20Osc. strength : 7.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5595 72a -3.0388 12.21
56a -11.2896 72a -3.0388 1.17
57a -11.1592 72a -3.0388 19.2
59a -10.3260 73a -1.5856 3.95
61a -9.9748 73a -1.5856 16.65
63a -9.7272 73a -1.5856 5.6
67a -8.5521 74a -0.4509 1.27
67a -8.5521 77a 0.9792 1.72
68a -8.0084 76a 0.1695 9.7
70a -7.2955 77a 0.9792 3.4

42 singlet∆E (eV): 7.25Osc. strength : 1.46E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5595 72a -3.0388 11.85
57a -11.1592 72a -3.0388 9.3
60a -10.0777 73a -1.5856 2.06
61a -9.9748 73a -1.5856 3.6
64a -9.5495 73a -1.5856 8.21
65a -9.3265 73a -1.5856 3.17
67a -8.5521 75a -0.3386 5.37
67a -8.5521 77a 0.9792 2.54
68a -8.0084 76a 0.1695 1.91
69a -7.4634 74a -0.4509 1.93

43 singlet∆E (eV): 7.32Osc. strength : 5.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5595 72a -3.0388 14.41
56a -11.2896 72a -3.0388 1.12
63a -9.7272 73a -1.5856 2.94
64a -9.5495 73a -1.5856 1.25
67a -8.5521 75a -0.3386 1.35
67a -8.5521 77a 0.9792 1.52
68a -8.0084 76a 0.1695 3.58
70a -7.2955 77a 0.9792 56.37
71a -6.1276 82a 2.1221 6.48

44 singlet∆E (eV): 7.36Osc. strength : 3.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5595 72a -3.0388 1.22
59a -10.3260 73a -1.5856 1.05
60a -10.0777 73a -1.5856 1.49
62a -9.7685 73a -1.5856 6.47
63a -9.7272 73a -1.5856 7.83
66a -9.0550 74a -0.4509 1.19
67a -8.5521 74a -0.4509 5.08
67a -8.5521 75a -0.3386 2.33
68a -8.0084 76a 0.1695 11.79
70a -7.2955 77a 0.9792 4.38

45 singlet∆E (eV): 7.38Osc. strength : 6.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5595 72a -3.0388 2.9
57a -11.1592 72a -3.0388 2.7
60a -10.0777 73a -1.5856 3.33
61a -9.9748 73a -1.5856 3.27
62a -9.7685 73a -1.5856 25.72
62a -9.7685 75a -0.3386 2.46
63a -9.7272 73a -1.5856 15.96
63a -9.7272 75a -0.3386 2.02
64a -9.5495 73a -1.5856 2.43
64a -9.5495 75a -0.3386 2.45

46 singlet∆E (eV): 7.41Osc. strength : 3.10E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5595 72a -3.0388 2.23
61a -9.9748 73a -1.5856 1.01
63a -9.7272 73a -1.5856 6.23
66a -9.0550 74a -0.4509 1.08
67a -8.5521 74a -0.4509 33.33
68a -8.0084 76a 0.1695 18.2
69a -7.4634 75a -0.3386 9.4
70a -7.2955 74a -0.4509 4.52
70a -7.2955 76a 0.1695 1.36
70a -7.2955 77a 0.9792 2.53

47 singlet∆E (eV): 7.47Osc. strength : 4.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
62a -9.7685 73a -1.5856 7.34
63a -9.7272 73a -1.5856 1.3
67a -8.5521 75a -0.3386 5.49
68a -8.0084 76a 0.1695 5.75
70a -7.2955 78a 1.3988 1.47
71a -6.1276 78a 1.3988 1.07
71a -6.1276 79a 1.8351 2.82
71a -6.1276 80a 1.9052 16.44
71a -6.1276 82a 2.1221 34.05
71a -6.1276 83a 2.3548 2.66

48 singlet∆E (eV): 7.48Osc. strength : 3.95E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -10.0777 73a -1.5856 8.88
60a -10.0777 74a -0.4509 1.45
61a -9.9748 73a -1.5856 1.58
62a -9.7685 73a -1.5856 5.01
63a -9.7272 73a -1.5856 7.05
64a -9.5495 73a -1.5856 1.67
64a -9.5495 74a -0.4509 2.27
65a -9.3265 74a -0.4509 3.36
66a -9.0550 74a -0.4509 9.98
66a -9.0550 75a -0.3386 5.04

49 singlet∆E (eV): 7.51Osc. strength : 1.16E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -10.0777 74a -0.4509 6.84
61a -9.9748 73a -1.5856 2.08
61a -9.9748 74a -0.4509 2.58
62a -9.7685 73a -1.5856 6.72
63a -9.7272 73a -1.5856 7.48
64a -9.5495 74a -0.4509 9.73
65a -9.3265 74a -0.4509 7.3
66a -9.0550 74a -0.4509 37.63
67a -8.5521 74a -0.4509 5.9
67a -8.5521 75a -0.3386 2.12

50 singlet∆E (eV): 7.52Osc. strength : 4.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -10.0777 73a -1.5856 7.07
61a -9.9748 73a -1.5856 7.13
62a -9.7685 73a -1.5856 20.14
63a -9.7272 73a -1.5856 3.03
64a -9.5495 74a -0.4509 1.24
65a -9.3265 73a -1.5856 1.04
65a -9.3265 75a -0.3386 1
67a -8.5521 74a -0.4509 2.54
67a -8.5521 75a -0.3386 14.05
67a -8.5521 76a 0.1695 1.96

Final results

Total Energy -918.09766615 Eh
CPCM Dielectric -0.01941079 Eh
Nuclear Repulsion 1567.29419196 Eh

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