GENERAL INFO

Title: /Emission_properties SOC_Root_44_Geometry_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328082
Program: Orca 5.0 - STABLE
Author: Bandeira, Nuno
Formula: C14H13BrN4O4Re
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
Re1 N13 2.219587
Re1 N7 2.133696
Re1 O28 2.130791
Re1 C14 1.932995
Re1 C6 1.928427
Re1 C17 1.914125
Br2 C15 1.862608
O3 C6 1.152757
O4 C17 1.154493
O5 C14 1.157000
N7 N8 1.354720
N7 C12 1.334009
N8 C16 1.380010
N8 C10 1.369156
C9 C12 1.407111
C9 C10 1.383123
C9 H20 1.087268
C10 H21 1.086843
C11 C16 1.404174
C11 C19 1.395241
C11 H22 1.089515
C12 H23 1.088827
N13 C16 1.361418
N13 C15 1.351864
C15 C18 1.402217
C18 C19 1.393648
C18 H24 1.090120
C19 H25 1.091177
N26 C34 1.449788
N26 C30 1.449444
N26 C27 1.315938
C27 O28 1.255788
C27 H29 1.102512
C30 H32 1.100361
C30 H31 1.100189
C30 H33 1.097191
C34 H37 1.100560
C34 H35 1.100396
C34 H36 1.095062

Solvation input

CPCM Dielectric -0.08948003Eh

Parameters:
Epsilon 38.3000
Refrac 1.4300
Epsilon function type CPCM

Radii (Å):
Re 2.4000
Br 2.2200
O 1.8240
C 2.0400
N 1.8600
H 1.3200

Total SCF energy

Value Units
Total Energy -20346.71015187 Eh
Nuclear Repulsion 4752.96240591 Eh
Electronic Energy -25099.67255779 Eh
One Electron Energy -37404.16169918 Eh
Two Electron Energy 12304.48914139 Eh
Potential Energy -42974.42559578 Eh
Kinetic Energy 22627.71544390 Eh
Virial Ratio 1.89919419

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -12.02341 9.48840 -2.53501
y 50.69395 -44.94017 5.75377
z -49.48294 44.76273 -4.72021
μ [Debye] 19.98385

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 -747.738420 0.00 0 0.0000
1 singlet -747.619184 3.24 26169 382.133 2.46E-02 -1.56E-01 5.33E-01 -1.20E-02 5.56E-01
2 singlet -747.611922 3.44 27763 360.194 9.41E-02 9.04E-01 -5.28E-01 1.38E-01 1.05
3 singlet -747.607237 3.57 28791 347.330 2.48E-03 -1.60E-01 5.03E-02 -9.19E-03 1.68E-01
4 singlet -747.592925 3.96 31932 313.164 1.21E-02 -2.75E-01 2.21E-01 -1.69E-02 3.53E-01
5 singlet -747.588109 4.09 32989 303.131 3.54E-02 -1.69E-01 5.48E-01 -1.56E-01 5.95E-01
6 singlet -747.585193 4.17 33629 297.363 4.04E-03 9.87E-02 -7.00E-02 1.57E-01 1.99E-01
7 singlet -747.582074 4.25 34314 291.430 6.87E-03 3.66E-03 1.84E-01 1.78E-01 2.56E-01
8 singlet -747.578514 4.35 35095 284.942 2.49E-01 -9.21E-01 -1.21 -3.45E-02 1.52
9 singlet -747.578175 4.36 35170 284.340 6.75E-02 -6.05E-01 -5.04E-01 -1.03E-01 7.95E-01
10 singlet -747.569766 4.59 37015 270.162 2.47E-02 -4.19E-01 -1.62E-01 1.35E-01 4.69E-01
11 singlet -747.565893 4.69 37865 264.098 3.91E-02 2.62E-01 4.43E-01 2.73E-01 5.83E-01
12 singlet -747.559927 4.86 39175 255.270 4.14E-02 4.17E-01 -2.95E-01 -2.93E-01 5.90E-01
13 singlet -747.559154 4.88 39344 254.170 2.85E-02 -3.04E-01 -3.12E-01 2.20E-01 4.88E-01
14 singlet -747.554397 5.01 40388 247.600 5.64E-02 -6.10E-01 -2.14E-01 -2.01E-01 6.78E-01
15 singlet -747.550080 5.12 41336 241.924 1.41E-01 1.06 -5.29E-02 2.43E-03 1.06
16 singlet -747.548379 5.17 41709 239.759 1.33E-01 -6.00E-01 4.66E-01 -6.90E-01 1.02
17 singlet -747.544369 5.28 42589 234.804 5.74E-02 1.46E-01 2.89E-01 -5.82E-01 6.66E-01
18 singlet -747.542865 5.32 42919 232.999 7.31E-03 -1.88E-01 1.22E-01 -7.62E-02 2.36E-01
19 singlet -747.540295 5.39 43483 229.976 7.69E-02 -1.21E-01 5.82E-01 4.77E-01 7.63E-01
20 singlet -747.538245 5.45 43933 227.621 4.28E-03 -1.55E-01 -2.68E-02 -8.41E-02 1.79E-01
21 singlet -747.535658 5.52 44501 224.716 1.97E-02 -2.32E-01 2.61E-01 1.54E-01 3.82E-01
22 singlet -747.535079 5.53 44628 224.077 4.46E-03 -1.63E-01 -1.48E-02 -7.82E-02 1.81E-01
23 singlet -747.534197 5.56 44822 223.109 1.68E-03 -6.62E-02 -4.20E-02 -7.88E-02 1.11E-01
24 singlet -747.533862 5.57 44895 222.743 3.70E-02 2.14E-01 4.12E-01 -2.34E-01 5.20E-01
25 singlet -747.532919 5.59 45102 221.722 4.21E-02 3.10E-01 -2.28E-01 3.98E-01 5.54E-01
26 singlet -747.531883 5.62 45329 220.609 1.48E-02 2.44E-01 -8.27E-02 2.02E-01 3.28E-01
27 singlet -747.529948 5.67 45754 218.561 8.32E-03 -2.40E-01 4.48E-02 -8.50E-03 2.44E-01
28 singlet -747.528240 5.72 46129 216.786 2.36E-02 -1.22E-01 -3.84E-01 7.84E-02 4.10E-01
29 singlet -747.524393 5.82 46973 212.888 1.43E-01 -6.45E-01 -5.03E-01 -5.79E-01 1.00
30 singlet -747.522725 5.87 47339 211.242 2.76E-03 -1.02E-01 6.84E-02 6.27E-02 1.38E-01
31 singlet -747.522111 5.89 47474 210.643 4.91E-02 1.19E-01 4.75E-01 -3.16E-01 5.83E-01
32 singlet -747.520633 5.93 47799 209.213 2.16E-01 4.12E-01 1.08 -3.91E-01 1.22
33 singlet -747.518830 5.98 48194 207.496 5.38E-03 1.29E-01 9.58E-02 1.03E-01 1.91E-01
34 singlet -747.517633 6.01 48457 206.371 1.30E-02 -3.47E-02 1.05E-01 -2.75E-01 2.97E-01
35 singlet -747.516433 6.04 48720 205.255 4.57E-02 -4.53E-01 -3.22E-01 -5.15E-03 5.56E-01
36 singlet -747.516028 6.05 48809 204.881 2.03E-02 3.37E-02 1.11E-01 3.51E-01 3.70E-01
37 singlet -747.515348 6.07 48958 204.257 2.26E-02 -5.32E-03 -2.39E-01 3.07E-01 3.90E-01
38 singlet -747.513153 6.13 49440 202.267 2.12E-02 2.72E-01 2.57E-01 3.06E-02 3.75E-01
39 singlet -747.511268 6.18 49854 200.588 1.86E-02 -1.91E-01 -1.90E-01 -2.23E-01 3.50E-01
40 singlet -747.510578 6.20 50005 199.980 7.85E-03 -1.45E-01 6.64E-02 -1.61E-01 2.27E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.24Osc. strength : 2.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
131a -6.8545 133a -2.5140 11.06
132a -6.6912 133a -2.5140 86.6

2 singlet∆E (eV): 3.44Osc. strength : 9.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
130a -7.1248 133a -2.5140 1.23
131a -6.8545 133a -2.5140 85.23
132a -6.6912 133a -2.5140 10.52

3 singlet∆E (eV): 3.57Osc. strength : 2.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
130a -7.1248 133a -2.5140 96.64
130a -7.1248 136a -0.7134 1.08
131a -6.8545 133a -2.5140 1.01

4 singlet∆E (eV): 3.96Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
129a -7.5681 133a -2.5140 2.56
132a -6.6912 134a -1.8643 94.3
132a -6.6912 135a -1.1065 1.4

5 singlet∆E (eV): 4.09Osc. strength : 3.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
129a -7.5681 133a -2.5140 16.42
131a -6.8545 134a -1.8643 78.67
132a -6.6912 134a -1.8643 1.66

6 singlet∆E (eV): 4.17Osc. strength : 4.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
132a -6.6912 134a -1.8643 1.61
132a -6.6912 135a -1.1065 91.67

7 singlet∆E (eV): 4.25Osc. strength : 6.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
130a -7.1248 135a -1.1065 4.74
131a -6.8545 135a -1.1065 75.72
132a -6.6912 136a -0.7134 12.36

8 singlet∆E (eV): 4.35Osc. strength : 2.49E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
123a -9.6781 134a -1.8643 1.1
129a -7.5681 133a -2.5140 54.19
130a -7.1248 134a -1.8643 22.96
130a -7.1248 135a -1.1065 3.48
131a -6.8545 134a -1.8643 11.43
132a -6.6912 135a -1.1065 1.01

9 singlet∆E (eV): 4.36Osc. strength : 6.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
129a -7.5681 133a -2.5140 14.61
130a -7.1248 134a -1.8643 74.68
130a -7.1248 135a -1.1065 2.49
131a -6.8545 134a -1.8643 5.22

10 singlet∆E (eV): 4.59Osc. strength : 2.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
129a -7.5681 133a -2.5140 1.07
130a -7.1248 135a -1.1065 24.37
131a -6.8545 134a -1.8643 1.11
131a -6.8545 135a -1.1065 4.84
131a -6.8545 136a -0.7134 47.03
131a -6.8545 138a -0.2769 2.26
132a -6.6912 136a -0.7134 12.68

11 singlet∆E (eV): 4.69Osc. strength : 3.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
130a -7.1248 135a -1.1065 29.04
130a -7.1248 136a -0.7134 20.59
130a -7.1248 138a -0.2769 1.86
132a -6.6912 136a -0.7134 33.73
132a -6.6912 138a -0.2769 3.96
132a -6.6912 140a 0.2344 1.63

12 singlet∆E (eV): 4.86Osc. strength : 4.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
128a -8.1692 133a -2.5140 62.32
130a -7.1248 135a -1.1065 3.77
130a -7.1248 136a -0.7134 3.88
131a -6.8545 135a -1.1065 2.66
131a -6.8545 136a -0.7134 9.98
131a -6.8545 140a 0.2344 1.78
132a -6.6912 136a -0.7134 6.56
132a -6.6912 137a -0.4702 1.92
132a -6.6912 138a -0.2769 1.3
132a -6.6912 140a 0.2344 1.5

13 singlet∆E (eV): 4.88Osc. strength : 2.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
128a -8.1692 133a -2.5140 32.66
129a -7.5681 134a -1.8643 2
130a -7.1248 135a -1.1065 6.04
130a -7.1248 136a -0.7134 1.73
131a -6.8545 135a -1.1065 4.04
131a -6.8545 136a -0.7134 24.41
131a -6.8545 140a 0.2344 3.66
132a -6.6912 136a -0.7134 9.91
132a -6.6912 137a -0.4702 6.64
132a -6.6912 140a 0.2344 1.82

14 singlet∆E (eV): 5.01Osc. strength : 5.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
128a -8.1692 133a -2.5140 1.65
130a -7.1248 135a -1.1065 5.39
130a -7.1248 136a -0.7134 56.75
130a -7.1248 140a 0.2344 1.71
131a -6.8545 136a -0.7134 3.46
131a -6.8545 137a -0.4702 4.36
131a -6.8545 138a -0.2769 2.22
131a -6.8545 140a 0.2344 2.15
132a -6.6912 136a -0.7134 3.05
132a -6.6912 138a -0.2769 6.14

15 singlet∆E (eV): 5.12Osc. strength : 1.41E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
123a -9.6781 133a -2.5140 1.5
127a -8.6010 133a -2.5140 7.29
129a -7.5681 133a -2.5140 1.42
129a -7.5681 134a -1.8643 47.19
131a -6.8545 137a -0.4702 9.48
131a -6.8545 138a -0.2769 2.86
132a -6.6912 137a -0.4702 19.23
132a -6.6912 138a -0.2769 1.67
132a -6.6912 141a 0.5853 1.51

16 singlet∆E (eV): 5.17Osc. strength : 1.33E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
123a -9.6781 133a -2.5140 1.23
127a -8.6010 133a -2.5140 6.43
129a -7.5681 134a -1.8643 21.57
130a -7.1248 135a -1.1065 1.67
131a -6.8545 136a -0.7134 3.18
131a -6.8545 137a -0.4702 6.28
131a -6.8545 140a 0.2344 4.63
132a -6.6912 136a -0.7134 1.31
132a -6.6912 137a -0.4702 39.1
132a -6.6912 141a 0.5853 3.59

17 singlet∆E (eV): 5.28Osc. strength : 5.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
127a -8.6010 133a -2.5140 3.5
130a -7.1248 137a -0.4702 5.43
130a -7.1248 141a 0.5853 2.13
131a -6.8545 137a -0.4702 51.57
131a -6.8545 139a 0.0236 1.06
131a -6.8545 141a 0.5853 3.35
132a -6.6912 137a -0.4702 12.57
132a -6.6912 138a -0.2769 9.94
132a -6.6912 140a 0.2344 3.96
132a -6.6912 141a 0.5853 1.75

18 singlet∆E (eV): 5.32Osc. strength : 7.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
123a -9.6781 133a -2.5140 1.78
127a -8.6010 133a -2.5140 75.06
129a -7.5681 134a -1.8643 13.55
129a -7.5681 135a -1.1065 1.55
131a -6.8545 137a -0.4702 1.19

19 singlet∆E (eV): 5.39Osc. strength : 7.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
125a -9.1422 133a -2.5140 1.04
130a -7.1248 136a -0.7134 2.34
130a -7.1248 137a -0.4702 3.72
130a -7.1248 138a -0.2769 4.69
130a -7.1248 139a 0.0236 1.13
130a -7.1248 140a 0.2344 6.67
130a -7.1248 141a 0.5853 1.66
131a -6.8545 137a -0.4702 11.49
131a -6.8545 138a -0.2769 5.93
132a -6.6912 136a -0.7134 4.96

20 singlet∆E (eV): 5.45Osc. strength : 4.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
126a -8.9556 133a -2.5140 88.11
126a -8.9556 134a -1.8643 7.59

21 singlet∆E (eV): 5.52Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
129a -7.5681 135a -1.1065 3.94
130a -7.1248 137a -0.4702 3.13
130a -7.1248 138a -0.2769 10.98
130a -7.1248 140a 0.2344 7.35
131a -6.8545 138a -0.2769 5.32
131a -6.8545 140a 0.2344 6.11
131a -6.8545 141a 0.5853 2.02
132a -6.6912 136a -0.7134 1.01
132a -6.6912 137a -0.4702 2.67
132a -6.6912 138a -0.2769 11.58

22 singlet∆E (eV): 5.53Osc. strength : 4.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
129a -7.5681 134a -1.8643 1.43
129a -7.5681 135a -1.1065 83.34
129a -7.5681 139a 0.0236 2.96
130a -7.1248 140a 0.2344 1.12
131a -6.8545 138a -0.2769 2.27

23 singlet∆E (eV): 5.56Osc. strength : 1.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
128a -8.1692 134a -1.8643 65.78
130a -7.1248 137a -0.4702 9.26
130a -7.1248 138a -0.2769 1.71
130a -7.1248 140a 0.2344 1.32
131a -6.8545 139a 0.0236 1.03
132a -6.6912 137a -0.4702 1.35
132a -6.6912 139a 0.0236 7.32
132a -6.6912 141a 0.5853 4.43

24 singlet∆E (eV): 5.57Osc. strength : 3.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
125a -9.1422 133a -2.5140 3.8
128a -8.1692 134a -1.8643 10.54
130a -7.1248 135a -1.1065 1.04
130a -7.1248 137a -0.4702 14.69
130a -7.1248 138a -0.2769 1.08
130a -7.1248 143a 0.9551 1.43
131a -6.8545 138a -0.2769 20.16
131a -6.8545 140a 0.2344 13.14
131a -6.8545 142a 0.7218 1.55
132a -6.6912 137a -0.4702 2.82

25 singlet∆E (eV): 5.59Osc. strength : 4.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
128a -8.1692 134a -1.8643 16.48
130a -7.1248 136a -0.7134 1.34
130a -7.1248 137a -0.4702 7.26
130a -7.1248 140a 0.2344 6.6
131a -6.8545 138a -0.2769 32.05
131a -6.8545 139a 0.0236 5.94
131a -6.8545 140a 0.2344 3.02
131a -6.8545 141a 0.5853 2.67
132a -6.6912 139a 0.0236 5.56
132a -6.6912 140a 0.2344 2.77

26 singlet∆E (eV): 5.62Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
130a -7.1248 135a -1.1065 1.17
130a -7.1248 137a -0.4702 29.81
130a -7.1248 138a -0.2769 38.03
130a -7.1248 139a 0.0236 3.76
130a -7.1248 140a 0.2344 1.88
130a -7.1248 142a 0.7218 1.34
130a -7.1248 144a 1.1298 1.55
131a -6.8545 137a -0.4702 1.6
131a -6.8545 138a -0.2769 2.48
131a -6.8545 139a 0.0236 1.82

27 singlet∆E (eV): 5.67Osc. strength : 8.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
125a -9.1422 133a -2.5140 1.03
129a -7.5681 135a -1.1065 1.93
130a -7.1248 137a -0.4702 6.01
130a -7.1248 140a 0.2344 1.73
131a -6.8545 135a -1.1065 1.32
131a -6.8545 137a -0.4702 1.64
131a -6.8545 138a -0.2769 5.13
131a -6.8545 139a 0.0236 37.04
131a -6.8545 140a 0.2344 3.63
131a -6.8545 141a 0.5853 20.19

28 singlet∆E (eV): 5.72Osc. strength : 2.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
127a -8.6010 134a -1.8643 1.6
130a -7.1248 135a -1.1065 1.6
130a -7.1248 137a -0.4702 10.82
130a -7.1248 138a -0.2769 14.61
130a -7.1248 140a 0.2344 3.35
130a -7.1248 142a 0.7218 1.41
130a -7.1248 143a 0.9551 3.34
130a -7.1248 144a 1.1298 1.51
131a -6.8545 139a 0.0236 7.01
131a -6.8545 140a 0.2344 10.07

29 singlet∆E (eV): 5.82Osc. strength : 1.43E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
125a -9.1422 133a -2.5140 64.55
130a -7.1248 138a -0.2769 1.58
130a -7.1248 139a 0.0236 1.3
130a -7.1248 141a 0.5853 1.1
131a -6.8545 137a -0.4702 1.11
131a -6.8545 139a 0.0236 2.68
131a -6.8545 140a 0.2344 7.53
131a -6.8545 141a 0.5853 2.36
131a -6.8545 143a 0.9551 1.11
132a -6.6912 139a 0.0236 1.28

30 singlet∆E (eV): 5.87Osc. strength : 2.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
130a -7.1248 138a -0.2769 1.79
130a -7.1248 139a 0.0236 1.59
130a -7.1248 143a 0.9551 1.01
131a -6.8545 139a 0.0236 1.53
131a -6.8545 140a 0.2344 2.19
131a -6.8545 141a 0.5853 1.56
131a -6.8545 143a 0.9551 1.09
132a -6.6912 137a -0.4702 1.92
132a -6.6912 139a 0.0236 23.97
132a -6.6912 140a 0.2344 9.33

31 singlet∆E (eV): 5.89Osc. strength : 4.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
124a -9.5452 133a -2.5140 1.44
125a -9.1422 133a -2.5140 17.75
125a -9.1422 134a -1.8643 1.46
127a -8.6010 134a -1.8643 9.29
130a -7.1248 139a 0.0236 10.83
130a -7.1248 140a 0.2344 2.87
130a -7.1248 141a 0.5853 4.69
131a -6.8545 137a -0.4702 2.61
131a -6.8545 139a 0.0236 1.48
131a -6.8545 140a 0.2344 9.3

32 singlet∆E (eV): 5.93Osc. strength : 2.16E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
125a -9.1422 134a -1.8643 1.2
127a -8.6010 134a -1.8643 74.24
129a -7.5681 136a -0.7134 2.31
130a -7.1248 140a 0.2344 3.65
131a -6.8545 140a 0.2344 1.4
132a -6.6912 138a -0.2769 1.93
132a -6.6912 140a 0.2344 1.45
132a -6.6912 142a 0.7218 1.54

33 singlet∆E (eV): 5.98Osc. strength : 5.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
126a -8.9556 133a -2.5140 6.69
126a -8.9556 134a -1.8643 77.97
126a -8.9556 138a -0.2769 1.09
130a -7.1248 139a 0.0236 3.38
130a -7.1248 140a 0.2344 2.64
131a -6.8545 141a 0.5853 1.28

34 singlet∆E (eV): 6.01Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
126a -8.9556 134a -1.8643 2.8
130a -7.1248 139a 0.0236 1.9
131a -6.8545 138a -0.2769 1.13
131a -6.8545 139a 0.0236 9.7
131a -6.8545 141a 0.5853 12.93
131a -6.8545 143a 0.9551 4.37
131a -6.8545 144a 1.1298 1.04
132a -6.6912 137a -0.4702 1.53
132a -6.6912 139a 0.0236 2.22
132a -6.6912 143a 0.9551 51.6

35 singlet∆E (eV): 6.04Osc. strength : 4.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
123a -9.6781 134a -1.8643 1.44
127a -8.6010 134a -1.8643 2.44
129a -7.5681 136a -0.7134 92.24

36 singlet∆E (eV): 6.05Osc. strength : 2.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
126a -8.9556 134a -1.8643 4.83
130a -7.1248 136a -0.7134 1.15
130a -7.1248 138a -0.2769 7.09
130a -7.1248 139a 0.0236 27.89
130a -7.1248 140a 0.2344 18.16
131a -6.8545 139a 0.0236 2.17
131a -6.8545 141a 0.5853 7.93
132a -6.6912 142a 0.7218 4.91
132a -6.6912 143a 0.9551 12.31
132a -6.6912 144a 1.1298 2.23

37 singlet∆E (eV): 6.07Osc. strength : 2.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
123a -9.6781 133a -2.5140 5.68
124a -9.5452 133a -2.5140 85.53

38 singlet∆E (eV): 6.13Osc. strength : 2.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
130a -7.1248 138a -0.2769 3.41
130a -7.1248 140a 0.2344 13.15
130a -7.1248 141a 0.5853 2.39
130a -7.1248 143a 0.9551 3.12
131a -6.8545 138a -0.2769 1.13
131a -6.8545 139a 0.0236 9.13
131a -6.8545 140a 0.2344 5.08
131a -6.8545 141a 0.5853 24.8
131a -6.8545 143a 0.9551 18.32
131a -6.8545 144a 1.1298 1.61

39 singlet∆E (eV): 6.18Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
128a -8.1692 135a -1.1065 84.74
130a -7.1248 139a 0.0236 1.94
130a -7.1248 141a 0.5853 2.08
131a -6.8545 143a 0.9551 1.42
132a -6.6912 142a 0.7218 1.7
132a -6.6912 144a 1.1298 1.3

40 singlet∆E (eV): 6.20Osc. strength : 7.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
124a -9.5452 133a -2.5140 1.08
125a -9.1422 134a -1.8643 1.02
128a -8.1692 135a -1.1065 7.42
129a -7.5681 137a -0.4702 1.34
130a -7.1248 139a 0.0236 21.33
130a -7.1248 140a 0.2344 1.41
130a -7.1248 141a 0.5853 8.09
130a -7.1248 143a 0.9551 5.96
131a -6.8545 139a 0.0236 3.09
131a -6.8545 141a 0.5853 3.59

TRIPLET

1 triplet∆E (eV): 2.99Osc. strength : 2.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
128a -8.1692 133a -2.5140 1.04
132a -6.6912 133a -2.5140 90.44
132a -6.6912 136a -0.7134 1.52

2 triplet∆E (eV): 3.14Osc. strength : 9.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
129a -7.5681 133a -2.5140 6.65
129a -7.5681 134a -1.8643 2.63
131a -6.8545 133a -2.5140 83.26
131a -6.8545 136a -0.7134 1.3

3 triplet∆E (eV): 3.40Osc. strength : 2.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
129a -7.5681 133a -2.5140 82.51
129a -7.5681 134a -1.8643 1.2
131a -6.8545 133a -2.5140 8.41
132a -6.6912 133a -2.5140 1.08

4 triplet∆E (eV): 3.51Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
130a -7.1248 133a -2.5140 93.25
130a -7.1248 136a -0.7134 2.59

5 triplet∆E (eV): 3.67Osc. strength : 3.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
122a -10.3784 134a -1.8643 2.56
127a -8.6010 133a -2.5140 1.74
129a -7.5681 133a -2.5140 2.77
129a -7.5681 134a -1.8643 75.47
129a -7.5681 138a -0.2769 1.15
131a -6.8545 133a -2.5140 2.49
131a -6.8545 134a -1.8643 2.3
132a -6.6912 134a -1.8643 4.88

6 triplet∆E (eV): 3.80Osc. strength : 4.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
125a -9.1422 133a -2.5140 1.23
127a -8.6010 133a -2.5140 2.24
128a -8.1692 133a -2.5140 1.51
129a -7.5681 134a -1.8643 1.88
131a -6.8545 134a -1.8643 1.63
131a -6.8545 135a -1.1065 10.46
132a -6.6912 133a -2.5140 1.74
132a -6.6912 134a -1.8643 54.99
132a -6.6912 135a -1.1065 12.92
132a -6.6912 136a -0.7134 2.31

7 triplet∆E (eV): 3.86Osc. strength : 6.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
127a -8.6010 133a -2.5140 1.55
129a -7.5681 134a -1.8643 3.01
130a -7.1248 135a -1.1065 1.98
131a -6.8545 135a -1.1065 53.58
131a -6.8545 138a -0.2769 1.13
131a -6.8545 139a 0.0236 1.62
132a -6.6912 134a -1.8643 16.48
132a -6.6912 135a -1.1065 11.54

8 triplet∆E (eV): 3.95Osc. strength : 2.49E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
130a -7.1248 135a -1.1065 6.82
131a -6.8545 134a -1.8643 1.76
131a -6.8545 135a -1.1065 21.17
132a -6.6912 134a -1.8643 1.07
132a -6.6912 135a -1.1065 57.09
132a -6.6912 136a -0.7134 2.69

9 triplet∆E (eV): 4.02Osc. strength : 6.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
129a -7.5681 134a -1.8643 2.74
130a -7.1248 135a -1.1065 3.79
131a -6.8545 133a -2.5140 1.65
131a -6.8545 134a -1.8643 80.23
131a -6.8545 135a -1.1065 2.11
131a -6.8545 136a -0.7134 2.13
131a -6.8545 138a -0.2769 1.21
132a -6.6912 135a -1.1065 1.36

10 triplet∆E (eV): 4.09Osc. strength : 2.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
130a -7.1248 134a -1.8643 1.74
130a -7.1248 135a -1.1065 65.43
130a -7.1248 136a -0.7134 4.37
130a -7.1248 139a 0.0236 1.16
130a -7.1248 140a 0.2344 1.13
131a -6.8545 134a -1.8643 7.45
131a -6.8545 136a -0.7134 5.7
132a -6.6912 135a -1.1065 7.03

11 triplet∆E (eV): 4.16Osc. strength : 3.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
127a -8.6010 133a -2.5140 2.39
130a -7.1248 135a -1.1065 1.84
131a -6.8545 135a -1.1065 1.24
132a -6.6912 134a -1.8643 7.14
132a -6.6912 136a -0.7134 74.73
132a -6.6912 140a 0.2344 3.59

12 triplet∆E (eV): 4.32Osc. strength : 4.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
125a -9.1422 133a -2.5140 1.63
127a -8.6010 133a -2.5140 19.06
127a -8.6010 134a -1.8643 2.56
128a -8.1692 133a -2.5140 11.62
130a -7.1248 134a -1.8643 36.11
131a -6.8545 136a -0.7134 3.88
132a -6.6912 133a -2.5140 1.95
132a -6.6912 134a -1.8643 7.7
132a -6.6912 136a -0.7134 6.18

13 triplet∆E (eV): 4.34Osc. strength : 2.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
123a -9.6781 133a -2.5140 1.64
127a -8.6010 133a -2.5140 1.52
130a -7.1248 134a -1.8643 16.69
130a -7.1248 135a -1.1065 9.87
131a -6.8545 136a -0.7134 53.12
131a -6.8545 138a -0.2769 2.86
131a -6.8545 143a 0.9551 1.03
132a -6.6912 135a -1.1065 2.28
132a -6.6912 136a -0.7134 1.29

14 triplet∆E (eV): 4.36Osc. strength : 5.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
125a -9.1422 133a -2.5140 1.79
127a -8.6010 133a -2.5140 13.81
127a -8.6010 134a -1.8643 2.87
128a -8.1692 133a -2.5140 10.57
128a -8.1692 134a -1.8643 1.12
130a -7.1248 134a -1.8643 41.59
131a -6.8545 136a -0.7134 12.64
132a -6.6912 133a -2.5140 1.27
132a -6.6912 134a -1.8643 3.65
132a -6.6912 135a -1.1065 1.14

15 triplet∆E (eV): 4.55Osc. strength : 1.41E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
123a -9.6781 133a -2.5140 1.98
127a -8.6010 133a -2.5140 1.98
128a -8.1692 133a -2.5140 2.75
128a -8.1692 134a -1.8643 1.24
128a -8.1692 136a -0.7134 1.19
128a -8.1692 137a -0.4702 20.45
128a -8.1692 139a 0.0236 1.1
130a -7.1248 136a -0.7134 2.65
130a -7.1248 137a -0.4702 3.13
131a -6.8545 137a -0.4702 15.42

16 triplet∆E (eV): 4.65Osc. strength : 1.33E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
122a -10.3784 133a -2.5140 1.03
123a -9.6781 133a -2.5140 11.48
123a -9.6781 134a -1.8643 2.36
124a -9.5452 133a -2.5140 1.1
125a -9.1422 133a -2.5140 6.63
127a -8.6010 133a -2.5140 26.85
128a -8.1692 133a -2.5140 26.06
128a -8.1692 137a -0.4702 1.02
129a -7.5681 134a -1.8643 1.5
129a -7.5681 138a -0.2769 1.42

17 triplet∆E (eV): 4.67Osc. strength : 5.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
127a -8.6010 133a -2.5140 1.05
130a -7.1248 133a -2.5140 2.36
130a -7.1248 135a -1.1065 2.47
130a -7.1248 136a -0.7134 73.77
130a -7.1248 137a -0.4702 2.4
130a -7.1248 138a -0.2769 2.39
131a -6.8545 136a -0.7134 3.04
132a -6.6912 137a -0.4702 3.1

18 triplet∆E (eV): 4.81Osc. strength : 7.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
122a -10.3784 133a -2.5140 5.51
122a -10.3784 134a -1.8643 1.99
123a -9.6781 133a -2.5140 19.58
124a -9.5452 133a -2.5140 1.49
125a -9.1422 133a -2.5140 11.5
125a -9.1422 134a -1.8643 2.92
125a -9.1422 138a -0.2769 1.76
126a -8.9556 133a -2.5140 1.64
127a -8.6010 133a -2.5140 1.67
127a -8.6010 134a -1.8643 2.59

19 triplet∆E (eV): 4.91Osc. strength : 7.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
128a -8.1692 133a -2.5140 1.01
128a -8.1692 137a -0.4702 7.11
130a -7.1248 139a 0.0236 1.29
130a -7.1248 141a 0.5853 5.64
131a -6.8545 137a -0.4702 16.63
132a -6.6912 137a -0.4702 14.7
132a -6.6912 138a -0.2769 13.03
132a -6.6912 139a 0.0236 2.15
132a -6.6912 141a 0.5853 13.95
132a -6.6912 142a 0.7218 4.48

20 triplet∆E (eV): 4.98Osc. strength : 4.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
125a -9.1422 133a -2.5140 2.77
128a -8.1692 133a -2.5140 3.11
128a -8.1692 137a -0.4702 3.11
130a -7.1248 137a -0.4702 3.44
130a -7.1248 139a 0.0236 1.97
130a -7.1248 141a 0.5853 9.57
131a -6.8545 136a -0.7134 1.86
131a -6.8545 137a -0.4702 24.08
131a -6.8545 138a -0.2769 1.06
131a -6.8545 141a 0.5853 3.38

21 triplet∆E (eV): 5.04Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
123a -9.6781 133a -2.5140 4.73
123a -9.6781 134a -1.8643 1.3
125a -9.1422 133a -2.5140 2.98
127a -8.6010 134a -1.8643 2.58
128a -8.1692 133a -2.5140 15.17
128a -8.1692 137a -0.4702 1.71
131a -6.8545 140a 0.2344 1.35
131a -6.8545 143a 0.9551 1.07
132a -6.6912 137a -0.4702 1.07
132a -6.6912 138a -0.2769 24.26

22 triplet∆E (eV): 5.09Osc. strength : 4.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
123a -9.6781 133a -2.5140 6.63
123a -9.6781 134a -1.8643 2.39
124a -9.5452 133a -2.5140 1.5
125a -9.1422 133a -2.5140 12.45
127a -8.6010 134a -1.8643 5.98
128a -8.1692 133a -2.5140 20.76
130a -7.1248 137a -0.4702 2.01
130a -7.1248 139a 0.0236 1
130a -7.1248 141a 0.5853 5.47
131a -6.8545 137a -0.4702 1.93

23 triplet∆E (eV): 5.13Osc. strength : 1.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
128a -8.1692 133a -2.5140 1.93
128a -8.1692 137a -0.4702 3.65
130a -7.1248 137a -0.4702 16.82
130a -7.1248 138a -0.2769 1.59
130a -7.1248 139a 0.0236 5.75
130a -7.1248 141a 0.5853 20.66
131a -6.8545 137a -0.4702 9.55
131a -6.8545 138a -0.2769 4.49
131a -6.8545 139a 0.0236 3.62
131a -6.8545 140a 0.2344 3.68

24 triplet∆E (eV): 5.17Osc. strength : 3.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
130a -7.1248 138a -0.2769 2.31
130a -7.1248 139a 0.0236 1.14
130a -7.1248 140a 0.2344 2.31
130a -7.1248 141a 0.5853 4.23
130a -7.1248 143a 0.9551 1.13
131a -6.8545 136a -0.7134 4.28
131a -6.8545 137a -0.4702 1.1
131a -6.8545 138a -0.2769 21.27
131a -6.8545 140a 0.2344 37.97
131a -6.8545 141a 0.5853 9.65

25 triplet∆E (eV): 5.32Osc. strength : 4.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
123a -9.6781 134a -1.8643 2.37
126a -8.9556 133a -2.5140 1.14
127a -8.6010 133a -2.5140 1.43
127a -8.6010 134a -1.8643 1.89
128a -8.1692 134a -1.8643 4.6
128a -8.1692 137a -0.4702 2.52
129a -7.5681 135a -1.1065 25.55
129a -7.5681 139a 0.0236 3.8
130a -7.1248 137a -0.4702 1.27
130a -7.1248 141a 0.5853 1.12

26 triplet∆E (eV): 5.34Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
125a -9.1422 133a -2.5140 2.61
127a -8.6010 134a -1.8643 1.25
128a -8.1692 137a -0.4702 1.42
129a -7.5681 135a -1.1065 29.78
129a -7.5681 139a 0.0236 6.17
130a -7.1248 138a -0.2769 1.98
131a -6.8545 137a -0.4702 2.88
131a -6.8545 138a -0.2769 15.89
131a -6.8545 139a 0.0236 3.4
131a -6.8545 140a 0.2344 3.91

27 triplet∆E (eV): 5.37Osc. strength : 8.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
126a -8.9556 133a -2.5140 63.12
126a -8.9556 134a -1.8643 9.24
129a -7.5681 138a -0.2769 1.16
130a -7.1248 138a -0.2769 2.09
130a -7.1248 139a 0.0236 1.4
131a -6.8545 139a 0.0236 4.12
131a -6.8545 141a 0.5853 2.55
132a -6.6912 137a -0.4702 1.38
132a -6.6912 138a -0.2769 1.3
132a -6.6912 139a 0.0236 1.45

28 triplet∆E (eV): 5.39Osc. strength : 2.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
125a -9.1422 133a -2.5140 1.95
126a -8.9556 133a -2.5140 14.71
126a -8.9556 134a -1.8643 2.95
128a -8.1692 137a -0.4702 3.06
129a -7.5681 135a -1.1065 6.01
129a -7.5681 139a 0.0236 1.22
130a -7.1248 138a -0.2769 7.34
130a -7.1248 140a 0.2344 3.84
131a -6.8545 135a -1.1065 1.09
131a -6.8545 138a -0.2769 2.16

29 triplet∆E (eV): 5.42Osc. strength : 1.43E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
123a -9.6781 133a -2.5140 1.42
123a -9.6781 134a -1.8643 6.51
125a -9.1422 133a -2.5140 4.55
126a -8.9556 133a -2.5140 1.19
127a -8.6010 133a -2.5140 3.47
128a -8.1692 134a -1.8643 12.11
129a -7.5681 135a -1.1065 1.96
129a -7.5681 138a -0.2769 2.01
130a -7.1248 136a -0.7134 1.51
130a -7.1248 137a -0.4702 4.81

30 triplet∆E (eV): 5.45Osc. strength : 2.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
127a -8.6010 134a -1.8643 1.2
129a -7.5681 138a -0.2769 1.39
130a -7.1248 138a -0.2769 20.92
130a -7.1248 140a 0.2344 21.71
131a -6.8545 137a -0.4702 3.15
131a -6.8545 138a -0.2769 1.8
131a -6.8545 140a 0.2344 7.88
131a -6.8545 141a 0.5853 5.82
131a -6.8545 142a 0.7218 2.49
131a -6.8545 143a 0.9551 1.53

31 triplet∆E (eV): 5.45Osc. strength : 4.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
122a -10.3784 133a -2.5140 1.95
123a -9.6781 133a -2.5140 5.02
123a -9.6781 134a -1.8643 6.71
125a -9.1422 133a -2.5140 2.04
125a -9.1422 134a -1.8643 3.89
126a -8.9556 133a -2.5140 1.32
127a -8.6010 133a -2.5140 6.01
127a -8.6010 134a -1.8643 8.12
128a -8.1692 134a -1.8643 5.63
129a -7.5681 135a -1.1065 2.49

32 triplet∆E (eV): 5.51Osc. strength : 2.16E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
123a -9.6781 133a -2.5140 13.02
125a -9.1422 133a -2.5140 5.87
125a -9.1422 134a -1.8643 4.78
127a -8.6010 134a -1.8643 7.27
128a -8.1692 134a -1.8643 47.63
128a -8.1692 137a -0.4702 1.59
131a -6.8545 138a -0.2769 2.21
131a -6.8545 142a 0.7218 1.16
132a -6.6912 143a 0.9551 2.27

33 triplet∆E (eV): 5.54Osc. strength : 5.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
123a -9.6781 134a -1.8643 1.66
125a -9.1422 133a -2.5140 3.3
128a -8.1692 137a -0.4702 1.37
130a -7.1248 137a -0.4702 21.85
130a -7.1248 138a -0.2769 9.31
130a -7.1248 140a 0.2344 2.1
130a -7.1248 143a 0.9551 1.84
131a -6.8545 136a -0.7134 1.89
131a -6.8545 138a -0.2769 2.67
131a -6.8545 139a 0.0236 11.02

34 triplet∆E (eV): 5.64Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
123a -9.6781 133a -2.5140 5.59
123a -9.6781 134a -1.8643 11.95
125a -9.1422 133a -2.5140 14.58
127a -8.6010 133a -2.5140 2.14
127a -8.6010 134a -1.8643 26.65
128a -8.1692 134a -1.8643 7.75
129a -7.5681 136a -0.7134 3.76
129a -7.5681 137a -0.4702 1.22
129a -7.5681 138a -0.2769 2.26
129a -7.5681 139a 0.0236 1.01

35 triplet∆E (eV): 5.66Osc. strength : 4.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
127a -8.6010 134a -1.8643 1.3
128a -8.1692 137a -0.4702 1.04
130a -7.1248 137a -0.4702 15.83
130a -7.1248 138a -0.2769 1.99
130a -7.1248 139a 0.0236 13.98
130a -7.1248 140a 0.2344 9.05
130a -7.1248 141a 0.5853 5.64
130a -7.1248 143a 0.9551 1.99
131a -6.8545 137a -0.4702 3.08
131a -6.8545 139a 0.0236 7.13

36 triplet∆E (eV): 5.71Osc. strength : 2.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
125a -9.1422 133a -2.5140 6
125a -9.1422 134a -1.8643 1
127a -8.6010 133a -2.5140 1.29
128a -8.1692 134a -1.8643 1.24
128a -8.1692 137a -0.4702 2.39
131a -6.8545 139a 0.0236 3.11
131a -6.8545 143a 0.9551 2.56
132a -6.6912 137a -0.4702 5.57
132a -6.6912 138a -0.2769 11.5
132a -6.6912 139a 0.0236 1.46

37 triplet∆E (eV): 5.73Osc. strength : 2.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
124a -9.5452 137a -0.4702 1.48
126a -8.9556 135a -1.1065 1.9
126a -8.9556 139a 0.0236 2.09
127a -8.6010 134a -1.8643 2.12
128a -8.1692 137a -0.4702 2.49
130a -7.1248 137a -0.4702 1.96
130a -7.1248 139a 0.0236 1.9
130a -7.1248 141a 0.5853 1.3
131a -6.8545 137a -0.4702 2.93
131a -6.8545 138a -0.2769 6.74

38 triplet∆E (eV): 5.76Osc. strength : 2.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
126a -8.9556 135a -1.1065 3.44
126a -8.9556 139a 0.0236 3.34
128a -8.1692 137a -0.4702 1.47
130a -7.1248 138a -0.2769 5
130a -7.1248 139a 0.0236 1.69
130a -7.1248 140a 0.2344 1.84
130a -7.1248 141a 0.5853 5.02
130a -7.1248 143a 0.9551 1.4
131a -6.8545 137a -0.4702 3.27
131a -6.8545 138a -0.2769 4.05

39 triplet∆E (eV): 5.83Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
126a -8.9556 134a -1.8643 3.28
130a -7.1248 137a -0.4702 1.56
130a -7.1248 138a -0.2769 12.07
130a -7.1248 139a 0.0236 1.41
130a -7.1248 140a 0.2344 31.4
130a -7.1248 141a 0.5853 2.23
130a -7.1248 142a 0.7218 3.19
130a -7.1248 143a 0.9551 7.64
130a -7.1248 144a 1.1298 3.1
131a -6.8545 139a 0.0236 7.1

40 triplet∆E (eV): 5.87Osc. strength : 7.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
124a -9.5452 133a -2.5140 1.61
126a -8.9556 133a -2.5140 1.33
126a -8.9556 134a -1.8643 7.04
126a -8.9556 135a -1.1065 1.08
126a -8.9556 139a 0.0236 1.07
128a -8.1692 135a -1.1065 1.54
128a -8.1692 137a -0.4702 12.1
130a -7.1248 137a -0.4702 2.74
130a -7.1248 139a 0.0236 1.31
130a -7.1248 141a 0.5853 1.92

Final results

Total Energy -20346.71015187 Eh
Final Single Point Energy -20346.60770333
CPCM Dielectric -0.08948003 Eh
Nuclear Repulsion 4752.96240591 Eh

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