GENERAL INFO

Title: AX1-Br_Orca_TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485757
Program: Orca 6.1.0 - RELEASE
Author: Novotny, Jan
Formula: C9H13Br2N2O2Ru
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 2
Charge 0

Bond distances

Atom1 Atom2 Distance
Ru1 N6 2.007040
Ru1 Br7 2.488920
Ru1 Br2 2.489147
Ru1 N3 2.007428
Ru1 O4 1.992132
Ru1 O5 1.992627
N3 C20 1.144875
O4 C8 1.271983
O5 C9 1.271856
N6 C21 1.144872
C8 C11 1.496491
C8 C10 1.396064
C9 C10 1.396216
C9 C12 1.496509
C10 H13 1.080385
C11 H14 1.087607
C11 H16 1.092086
C11 H15 1.092097
C12 H19 1.092071
C12 H17 1.092070
C12 H18 1.087595
C20 C26 1.441103
C21 C22 1.441116
C22 H24 1.090531
C22 H25 1.090681
C22 H23 1.090522
C26 H29 1.090681
C26 H28 1.090541
C26 H27 1.090559

Solvation input

CPCM Dielectric -0.03479409120660Eh

Parameters:
Epsilon 4.8030
Refrac 1.4459
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -5853.05009773130223 Eh
Nuclear Repulsion 2220.41908837270239 Eh
Electronic Energy -8073.43437870651360 Eh
One Electron Energy -12593.54045332776150 Eh
Two Electron Energy 4520.10607462124790 Eh
Potential Energy -11635.91155261560743 Eh
Kinetic Energy 5782.86145488430520 Eh
Virial Ratio 2.01213735507838

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -11.883301415 13.466538612 1.583237198
y 13.222664206 -14.973591059 -1.750926853
z 0.038472944 -0.048589311 -0.010116367
μ [Debye] 6.000197888

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN 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 Doblet -215.098677 0.00 0 0.0000
1 0-2A -> 1-2A -215.084988 .37 3004 3328.489 1.89E-04 -1.06E-01 -9.68E-02 1.09E-03 1.44E-01
2 0-2A -> 2-2A -215.080407 .50 4010 2493.980 4.32E-05 1.68E-03 2.17E-03 -5.95E-02 5.95E-02
3 0-2A -> 3-4A -215.016408 2.24 18056 553.845 1.86E-06 -3.91E-03 4.32E-03 -1.00E-04 5.47E-03
4 0-2A -> 4-2A -215.016340 2.24 18071 553.382 3.56E-02 -5.39E-01 5.98E-01 2.96E-03 8.06E-01
5 0-2A -> 5-4A -215.003209 2.60 20953 477.271 7.03E-06 7.02E-03 -7.81E-03 0.00 1.04E-02
6 0-2A -> 6-2A -214.997929 2.74 22111 452.258 2.60E-08 1.90E-04 -4.00E-05 5.90E-04 9.53E-07
7 0-2A -> 7-2A -214.996163 2.79 22499 444.465 6.17E-02 -4.04E-03 -7.83E-03 9.50E-01 9.50E-01
8 0-2A -> 8-2A -214.995706 2.80 22599 442.493 1.37E-06 -6.99E-05 -5.00E-05 4.47E-03 4.47E-03
9 0-2A -> 9-2A -214.991032 2.93 23625 423.282 1.64E-03 1.11E-01 1.01E-01 1.03E-03 1.51E-01
10 0-2A -> 10-2A -214.987259 3.03 24453 408.947 6.85E-03 2.04E-01 -2.25E-01 -1.20E-03 3.03E-01
11 0-2A -> 11-2A -214.986832 3.04 24547 407.386 1.49E-02 2.41E-03 3.62E-03 -4.47E-01 4.47E-01
12 0-2A -> 12-2A -214.982978 3.15 25393 393.814 7.93E-04 -6.80E-02 7.51E-02 -2.00E-04 1.01E-01
13 0-2A -> 13-4A -214.975116 3.36 27118 368.757 2.59E-05 1.39E-02 1.09E-02 7.79E-04 1.76E-02
14 0-2A -> 14-2A -214.973104 3.42 27560 362.850 2.07E-05 9.54E-03 -1.24E-02 5.40E-04 1.58E-02
15 0-2A -> 15-4A -214.973041 3.42 27574 362.666 2.72E-05 1.37E-02 1.16E-02 1.70E-04 1.81E-02
16 0-2A -> 16-4A -214.970734 3.48 28080 356.127 1.20E-04 -5.90E-04 2.40E-04 3.76E-02 3.75E-02
17 0-2A -> 17-2A -214.969219 3.52 28413 351.959 2.00E-08 1.39E-04 1.90E-04 4.20E-04 9.53E-07
18 0-2A -> 18-4A -214.961725 3.73 30057 332.702 1.63E-02 2.83E-01 -3.14E-01 -1.45E-03 4.23E-01
19 0-2A -> 19-4A -214.954913 3.91 31552 316.936 4.56E-07 -1.14E-03 1.67E-03 8.00E-04 9.53E-07
20 0-2A -> 20-2A -214.950186 4.04 32590 306.847 1.88E-04 3.07E-02 3.08E-02 7.50E-04 4.35E-02
21 0-2A -> 21-2A -214.947425 4.12 33196 301.246 6.57E-02 -5.40E-01 5.99E-01 2.52E-03 8.07E-01
22 0-2A -> 22-4A -214.946108 4.15 33485 298.645 3.42E-03 -1.21E-03 -1.02E-03 1.83E-01 1.83E-01
23 0-2A -> 23-2A -214.943204 4.23 34122 293.068 2.46E-06 1.12E-03 -2.41E-03 -4.08E-03 4.47E-03
24 0-2A -> 24-2A -214.943054 4.23 34155 292.784 9.09E-04 -2.19E-03 8.99E-04 9.36E-02 9.36E-02
25 0-2A -> 25-2A -214.939579 4.33 34918 286.390 5.46E-03 -3.27E-03 -2.61E-03 2.26E-01 2.26E-01
26 0-2A -> 26-2A -214.937576 4.38 35357 282.829 1.45E-06 -2.79E-03 -1.70E-04 2.39E-03 3.16E-03
27 0-2A -> 27-2A -214.937333 4.39 35411 282.403 2.26E-02 -2.52E-03 -3.69E-03 4.58E-01 4.58E-01
28 0-2A -> 28-4A -214.934739 4.46 35980 277.934 4.95E-03 -1.58E-01 -1.42E-01 -2.24E-03 2.12E-01
29 0-2A -> 29-2A -214.933658 4.49 36217 276.113 2.19E-02 3.32E-01 2.98E-01 5.38E-03 4.46E-01
30 0-2A -> 30-2A -214.933137 4.50 36332 275.244 1.78E-03 -5.10E-04 2.70E-04 -1.27E-01 1.27E-01
31 0-2A -> 31-4A -214.932167 4.53 36545 273.641 7.50E-05 -1.70E-02 1.95E-02 5.00E-04 2.60E-02
32 0-2A -> 32-4A -214.924974 4.73 38123 262.310 5.24E-07 -2.00E-04 5.00E-04 -2.06E-03 9.53E-07
33 0-2A -> 33-4A -214.923034 4.78 38549 259.413 7.78E-03 1.08E-03 2.05E-03 -2.57E-01 2.57E-01
34 0-2A -> 34-2A -214.921240 4.83 38943 256.789 1.23E-03 -6.82E-02 7.60E-02 9.10E-04 1.02E-01
35 0-2A -> 35-2A -214.920532 4.85 39098 255.770 5.99E-03 -1.67E-01 -1.50E-01 -1.94E-03 2.24E-01
36 0-2A -> 36-2A -214.917134 4.94 39844 250.982 7.26E-02 5.75E-01 5.17E-01 9.62E-03 7.74E-01
37 0-2A -> 37-4A -214.914912 5.00 40332 247.947 1.05E-02 1.71E-03 2.56E-03 -2.93E-01 2.93E-01
38 0-2A -> 38-4A -214.913277 5.04 40690 245.760 7.60E-05 -1.39E-04 -4.09E-04 2.48E-02 2.48E-02
39 0-2A -> 39-2A -214.911735 5.09 41029 243.733 3.30E-07 4.69E-04 -3.40E-04 1.52E-03 9.53E-07
40 0-2A -> 40-2A -214.908234 5.18 41797 239.253 2.42E-07 9.49E-04 -7.50E-04 -6.59E-04 9.53E-07
41 0-2A -> 41-2A -214.905836 5.25 42323 236.278 1.35E-03 9.30E-04 1.23E-03 -1.02E-01 1.02E-01
42 0-2A -> 42-4A -214.904294 5.29 42662 234.403 6.11E-03 -1.72E-01 1.32E-01 2.79E-04 2.17E-01
43 0-2A -> 43-4A -214.904264 5.29 42668 234.368 1.05E-02 1.88E-01 2.14E-01 -1.76E-03 2.85E-01
44 0-2A -> 44-4A -214.903288 5.32 42883 233.196 3.19E-06 -1.29E-03 3.07E-03 3.65E-03 4.47E-03
45 0-2A -> 45-4A -214.902198 5.35 43122 231.902 1.64E-06 1.76E-03 2.59E-04 3.05E-03 3.16E-03
46 0-2A -> 46-2A -214.901757 5.36 43219 231.383 3.71E-06 9.30E-04 1.19E-03 -5.10E-03 5.47E-03
47 0-2A -> 47-4A -214.901706 5.36 43230 231.323 1.76E-03 8.50E-02 7.85E-02 2.02E-03 1.15E-01
48 0-2A -> 48-4A -214.901582 5.36 43257 231.178 1.26E-03 6.57E-02 -7.28E-02 -3.29E-04 9.81E-02
49 0-2A -> 49-2A -214.900392 5.40 43518 229.790 3.90E-07 1.18E-03 -1.23E-03 -1.29E-04 9.53E-07
50 0-2A -> 50-2A -214.900071 5.40 43589 229.419 3.31E-03 2.40E-04 3.29E-04 1.58E-01 1.58E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

1 ∆E (eV): 0.37Osc. strength : 1.89E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84b -7.9349 91b -3.4011 5.43
90b -6.1832 91b -3.4011 92.25

2 ∆E (eV): 0.50Osc. strength : 4.32E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89b -6.5671 91b -3.4011 96.23

3 ∆E (eV): 2.24Osc. strength : 1.86E-06

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.0761 92a -1.5286 3.24
91a -6.4347 92a -1.5286 36.71
84b -7.9349 93b -1.2584 3.17
90b -6.1832 93b -1.2584 54.48

4 ∆E (eV): 2.24Osc. strength : 3.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83b -8.0054 91b -3.4011 1.1
88b -6.8427 91b -3.4011 96.87

5 ∆E (eV): 2.60Osc. strength : 7.03E-06

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.9012 92a -1.5286 40.41
89b -6.5671 93b -1.2584 55.75

6 ∆E (eV): 2.74Osc. strength : 2.60E-08

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.4347 92a -1.5286 1.52
86b -7.5160 91b -3.4011 97.74

7 ∆E (eV): 2.79Osc. strength : 6.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.0046 92a -1.5286 1.28
90a -6.5981 92a -1.5286 3.74
87b -7.4354 91b -3.4011 92.94

8 ∆E (eV): 2.80Osc. strength : 1.37E-06

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.0761 92a -1.5286 3.15
91a -6.4347 92a -1.5286 52.85
84b -7.9349 93b -1.2584 1.86
86b -7.5160 91b -3.4011 1.79
90b -6.1832 93b -1.2584 37.96

9 ∆E (eV): 2.93Osc. strength : 1.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84b -7.9349 91b -3.4011 91.79
90b -6.1832 91b -3.4011 6.17

10 ∆E (eV): 3.03Osc. strength : 6.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.0587 92a -1.5286 1.23
89a -6.9012 92a -1.5286 2.78
83b -8.0054 91b -3.4011 8.32
85b -7.7802 91b -3.4011 83.35

11 ∆E (eV): 3.04Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -11.1962 92a -1.5286 1.08
82a -8.7282 92a -1.5286 8.23
88a -7.1234 92a -1.5286 10.41
90a -6.5981 92a -1.5286 72.67
91a -6.4347 94a -0.0868 1.72
87b -7.4354 91b -3.4011 3.59

12 ∆E (eV): 3.15Osc. strength : 7.93E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.9012 92a -1.5286 1.55
83b -8.0054 91b -3.4011 88.67
85b -7.7802 91b -3.4011 6.28

13 ∆E (eV): 3.36Osc. strength : 2.59E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.1234 93a -1.2874 11.31
90a -6.5981 93a -1.2874 43.57
83b -8.0054 92b -1.2753 1.26
85b -7.7802 92b -1.2753 1.37
88b -6.8427 92b -1.2753 38.85

14 ∆E (eV): 3.42Osc. strength : 2.07E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.9012 92a -1.5286 51.91
85b -7.7802 91b -3.4011 5.02
89b -6.5671 93b -1.2584 39.78

15 ∆E (eV): 3.42Osc. strength : 2.72E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.9012 94a -0.0868 46.08
89b -6.5671 94b 0.2664 39.1
89b -6.5671 95b 0.3459 9.22

16 ∆E (eV): 3.48Osc. strength : 1.20E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.0761 94a -0.0868 6.32
91a -6.4347 94a -0.0868 40.38
84b -7.9349 94b 0.2664 3.79
90b -6.1832 94b 0.2664 35.92
90b -6.1832 95b 0.3459 8.33

17 ∆E (eV): 3.52Osc. strength : 2.00E-08

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82b -8.4542 91b -3.4011 94.78
89b -6.5671 92b -1.2753 2.05

18 ∆E (eV): 3.73Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.0761 93a -1.2874 1.28
91a -6.4347 93a -1.2874 16.06
84b -7.9349 92b -1.2753 1.04
90b -6.1832 92b -1.2753 79.3

19 ∆E (eV): 3.91Osc. strength : 4.56E-07

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.9012 93a -1.2874 2.34
82b -8.4542 91b -3.4011 2.48
89b -6.5671 92b -1.2753 93.59

20 ∆E (eV): 4.04Osc. strength : 1.88E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.9012 94a -0.0868 48.51
89b -6.5671 94b 0.2664 37.76
89b -6.5671 95b 0.3459 8.89

21 ∆E (eV): 4.12Osc. strength : 6.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.4347 93a -1.2874 80.46
90b -6.1832 92b -1.2753 15.93

22 ∆E (eV): 4.15Osc. strength : 3.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.0046 92a -1.5286 3.61
88a -7.1234 92a -1.5286 51.45
90a -6.5981 92a -1.5286 7.67
83b -8.0054 93b -1.2584 3.91
88b -6.8427 93b -1.2584 31.34

23 ∆E (eV): 4.23Osc. strength : 2.46E-06

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -9.3090 93a -1.2874 1.01
89a -6.9012 93a -1.2874 89.07
90a -6.5981 94a -0.0868 5.13
89b -6.5671 92b -1.2753 2.53

24 ∆E (eV): 4.23Osc. strength : 9.09E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.0761 94a -0.0868 1.24
91a -6.4347 94a -0.0868 15.82
80b -9.9131 91b -3.4011 1.61
81b -9.2603 91b -3.4011 57.39
88b -6.8427 93b -1.2584 1.89
89b -6.5671 91b -3.4011 1.01
90b -6.1832 94b 0.2664 13.43
90b -6.1832 95b 0.3459 2.81

25 ∆E (eV): 4.33Osc. strength : 5.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.0761 94a -0.0868 1.19
88a -7.1234 92a -1.5286 5.04
90a -6.5981 92a -1.5286 1.3
91a -6.4347 94a -0.0868 17.57
80b -9.9131 91b -3.4011 14.51
81b -9.2603 91b -3.4011 33.65
85b -7.7802 93b -1.2584 1.1
88b -6.8427 93b -1.2584 3.58
90b -6.1832 94b 0.2664 14.86
90b -6.1832 95b 0.3459 3.06

26 ∆E (eV): 4.38Osc. strength : 1.45E-06

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -11.1962 94a -0.0868 1.11
82a -8.7282 94a -0.0868 9.64
84a -8.0761 92a -1.5286 1.43
88a -7.1234 94a -0.0868 4.46
89a -6.9012 93a -1.2874 6.06
90a -6.5981 94a -0.0868 72.26
91a -6.4347 92a -1.5286 1.27
82b -8.4542 91b -3.4011 1.25

27 ∆E (eV): 4.39Osc. strength : 2.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.1234 92a -1.5286 23.54
90a -6.5981 92a -1.5286 3.23
91a -6.4347 94a -0.0868 1.42
80b -9.9131 91b -3.4011 10.95
85b -7.7802 93b -1.2584 1.23
88b -6.8427 93b -1.2584 56.16
90b -6.1832 94b 0.2664 1.31

28 ∆E (eV): 4.46Osc. strength : 4.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.5345 92a -1.5286 70.49
88a -7.1234 93a -1.2874 3.12
90a -6.5981 93a -1.2874 8.38
86b -7.5160 93b -1.2584 12.22
88b -6.8427 92b -1.2753 3.99

29 ∆E (eV): 4.49Osc. strength : 2.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.7282 93a -1.2874 1.24
87a -7.5345 92a -1.5286 11.61
88a -7.1234 93a -1.2874 22.08
90a -6.5981 93a -1.2874 40.76
86b -7.5160 93b -1.2584 4.82
88b -6.8427 92b -1.2753 15.94

30 ∆E (eV): 4.50Osc. strength : 1.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.7282 92a -1.5286 3.09
85a -8.0046 92a -1.5286 5.52
88a -7.1234 92a -1.5286 6.72
90a -6.5981 92a -1.5286 1
91a -6.4347 94a -0.0868 9.45
80b -9.9131 91b -3.4011 54.1
81b -9.2603 91b -3.4011 3.63
85b -7.7802 93b -1.2584 3.14
90b -6.1832 94b 0.2664 7.32
90b -6.1832 95b 0.3459 1.48

31 ∆E (eV): 4.53Osc. strength : 7.50E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -7.6563 92a -1.5286 58.58
87b -7.4354 93b -1.2584 39.92

32 ∆E (eV): 4.73Osc. strength : 5.24E-07

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.0761 92a -1.5286 66.96
90a -6.5981 94a -0.0868 1.37
91a -6.4347 92a -1.5286 5.11
84b -7.9349 93b -1.2584 22.25
90b -6.1832 93b -1.2584 2.05

33 ∆E (eV): 4.78Osc. strength : 7.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.7282 92a -1.5286 1.24
85a -8.0046 92a -1.5286 34.42
80b -9.9131 91b -3.4011 12.45
83b -8.0054 93b -1.2584 18.25
85b -7.7802 93b -1.2584 27.78
88b -6.8427 93b -1.2584 2.8

34 ∆E (eV): 4.83Osc. strength : 1.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -7.6563 92a -1.5286 40.16
87b -7.4354 93b -1.2584 59.04

35 ∆E (eV): 4.85Osc. strength : 5.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.5345 92a -1.5286 13.7
88a -7.1234 93a -1.2874 9.95
86b -7.5160 93b -1.2584 70.88
88b -6.8427 92b -1.2753 3.62

36 ∆E (eV): 4.94Osc. strength : 7.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4739 92a -1.5286 1.9
87a -7.5345 92a -1.5286 3.3
88a -7.1234 93a -1.2874 43.82
90a -6.5981 93a -1.2874 1.13
79b -10.2455 91b -3.4011 4.58
85b -7.7802 92b -1.2753 1.26
86b -7.5160 93b -1.2584 10.71
88b -6.8427 92b -1.2753 27.38

37 ∆E (eV): 5.00Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.7282 92a -1.5286 5.08
85a -8.0046 92a -1.5286 12.87
90a -6.5981 92a -1.5286 1.5
80b -9.9131 91b -3.4011 1.08
83b -8.0054 93b -1.2584 20.63
85b -7.7802 93b -1.2584 53.45
88b -6.8427 93b -1.2584 2.43

38 ∆E (eV): 5.04Osc. strength : 7.60E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4739 93a -1.2874 36.55
87a -7.5345 93a -1.2874 10.9
81b -9.2603 91b -3.4011 1.6
82b -8.4542 92b -1.2753 37.01
86b -7.5160 92b -1.2753 10.75

39 ∆E (eV): 5.09Osc. strength : 3.30E-07

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.0761 92a -1.5286 22.44
91a -6.4347 92a -1.5286 1.33
84b -7.9349 93b -1.2584 68.97
90b -6.1832 93b -1.2584 3.75
90b -6.1832 97b 0.4109 1.64

40 ∆E (eV): 5.18Osc. strength : 2.42E-07

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87b -7.4354 92b -1.2753 98.9

41 ∆E (eV): 5.25Osc. strength : 1.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4739 93a -1.2874 8.62
87a -7.5345 93a -1.2874 38.39
82b -8.4542 92b -1.2753 6.83
86b -7.5160 92b -1.2753 45.54

42 ∆E (eV): 5.29Osc. strength : 6.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.3198 96a 0.3464 1.6
89a -6.9012 97a 0.3741 25.12
90a -6.5981 95a 0.2388 1.18
91a -6.4347 98a 0.4953 3.5
78b -10.3270 95b 0.3459 1.32
89b -6.5671 97b 0.4109 51.75
90b -6.1832 96b 0.3989 1.36
90b -6.1832 98b 0.5291 3.37

43 ∆E (eV): 5.29Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.0761 95a 0.2388 1.34
89a -6.9012 96a 0.3464 2.53
91a -6.4347 95a 0.2388 13.36
73b -11.0045 91b -3.4011 1.89
84b -7.9349 96b 0.3989 1.67
85b -7.7802 92b -1.2753 1.46
89b -6.5671 95b 0.3459 1.38
89b -6.5671 97b 0.4109 1.12
90b -6.1832 96b 0.3989 66.45

44 ∆E (eV): 5.32Osc. strength : 3.19E-06

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.4347 97a 0.3741 2.92
84b -7.9349 93b -1.2584 1.58
84b -7.9349 97b 0.4109 1.52
90b -6.1832 97b 0.4109 88.76

45 ∆E (eV): 5.35Osc. strength : 1.64E-06

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4739 93a -1.2874 8.1
87a -7.5345 93a -1.2874 40.76
82b -8.4542 92b -1.2753 13.3
86b -7.5160 92b -1.2753 36.6

46 ∆E (eV): 5.36Osc. strength : 3.71E-06

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.9012 95a 0.2388 1.17
89b -6.5671 96b 0.3989 4.57
90b -6.1832 94b 0.2664 16.23
90b -6.1832 95b 0.3459 72.68

47 ∆E (eV): 5.36Osc. strength : 1.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.7282 93a -1.2874 5.27
85a -8.0046 93a -1.2874 9.07
88a -7.1234 93a -1.2874 2.28
79b -10.2455 91b -3.4011 7.84
83b -8.0054 92b -1.2753 14.87
85b -7.7802 92b -1.2753 52.67
88b -6.8427 92b -1.2753 1.82

48 ∆E (eV): 5.36Osc. strength : 1.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.3297 93a -1.2874 2.07
84a -8.0761 93a -1.2874 32.25
91a -6.4347 93a -1.2874 1.83
79b -10.2455 92b -1.2753 2.24
84b -7.9349 92b -1.2753 50.69
89b -6.5671 97b 0.4109 1.33
90b -6.1832 92b -1.2753 1.6
90b -6.1832 98b 0.5291 3.28

49 ∆E (eV): 5.40Osc. strength : 3.90E-07

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -7.6563 93a -1.2874 98.38

50 ∆E (eV): 5.40Osc. strength : 3.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -11.1962 92a -1.5286 1.83
82a -8.7282 92a -1.5286 73.17
90a -6.5981 92a -1.5286 6.2
80b -9.9131 91b -3.4011 1.13
85b -7.7802 93b -1.2584 8.61
89b -6.5671 96b 0.3989 3.58
90b -6.1832 95b 0.3459 1.82

Final results

Total Energy -5853.05009773 Eh
Final Single Point Energy -5853.03640858 Eh
CPCM Dielectric -0.03479409 Eh
Nuclear Repulsion 2220.41908837 Eh
<S^2> 0.758 (expected value: 0.75)

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