GENERAL INFO

Title: EQ1_Orca_TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485752
Program: Orca 6.1.0 - RELEASE
Author: Novotny, Jan
Formula: C9H13Cl2N2O2Ru
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 N24 2.003643
Ru1 N4 2.003880
Ru1 Cl23 2.331719
Ru1 Cl2 2.331849
Ru1 O3 2.020607
Ru1 O17 2.020617
O3 C5 1.269703
N4 C12 1.142738
C5 C6 1.394018
C5 C8 1.495284
C6 H7 1.079871
C6 C18 1.393981
C8 H11 1.087138
C8 H9 1.091236
C8 H10 1.091559
C12 C13 1.439716
C13 H14 1.089274
C13 H15 1.089473
C13 H16 1.089350
O17 C18 1.269837
C18 C19 1.495218
C19 H20 1.091523
C19 H22 1.087146
C19 H21 1.091259
N24 C25 1.143046
C25 C26 1.439751
C26 H29 1.089383
C26 H27 1.089364
C26 H28 1.089490

Solvation input

CPCM Dielectric -0.04161384405584Eh

Parameters:
Epsilon 4.8030
Refrac 1.4459
Epsilon function type CPCM

Radii (Å):
Ru 2.4000
Cl 2.1000
O 1.8240
N 1.8600
C 2.0400
H 1.3200

Total SCF energy

Value Units
Total Energy -1625.45023137441626 Eh
Nuclear Repulsion 1560.33688213247842 Eh
Electronic Energy -3185.74548163556801 Eh
One Electron Energy -5376.69195389378820 Eh
Two Electron Energy 2190.94647225822018 Eh
Potential Energy -3185.99117611923157 Eh
Kinetic Energy 1560.54094474481553 Eh
Virial Ratio 2.04159409392505

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 51.029386132 -47.226454188 3.802931945
y -0.230264730 0.189831723 -0.040433007
z -0.601020119 0.346567897 -0.254452221
μ [Debye] 9.688443151

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 -59.735042 0.00 0 0.0000
1 0-2A -> 1-2A -59.714273 .57 4558 2193.825 1.96E-04 1.17E-01 1.26E-03 1.94E-02 1.19E-01
2 0-2A -> 2-2A -59.708526 .72 5820 1718.350 2.35E-05 -4.20E-04 3.63E-02 -3.05E-03 3.64E-02
3 0-2A -> 3-4A -59.641881 2.54 20446 489.087 2.77E-06 3.20E-04 -6.64E-03 5.99E-04 6.32E-03
4 0-2A -> 4-4A -59.635403 2.71 21868 457.290 2.40E-05 -1.41E-02 9.30E-04 1.26E-02 1.89E-02
5 0-2A -> 5-2A -59.629396 2.87 23186 431.290 1.22E-02 4.15E-01 -2.23E-03 -2.80E-02 4.16E-01
6 0-2A -> 6-2A -59.622254 3.07 24754 403.978 3.76E-02 -8.49E-04 7.04E-01 -6.14E-02 7.07E-01
7 0-2A -> 7-4A -59.621147 3.10 24997 400.052 2.72E-03 -1.69E-03 1.88E-01 -1.66E-02 1.89E-01
8 0-2A -> 8-4A -59.620127 3.13 25221 396.503 2.16E-04 -5.20E-02 -5.91E-03 -9.03E-03 5.31E-02
9 0-2A -> 9-2A -59.617364 3.20 25827 387.193 7.67E-04 -3.44E-03 9.84E-02 -9.70E-03 9.89E-02
10 0-2A -> 10-2A -59.615607 3.25 26213 381.497 4.33E-03 -1.03E-03 -2.32E-01 1.98E-02 2.33E-01
11 0-2A -> 11-4A -59.613554 3.31 26663 375.049 1.73E-04 -2.57E-03 4.59E-02 -4.81E-03 4.62E-02
12 0-2A -> 12-2A -59.610883 3.38 27250 366.982 5.32E-03 2.23E-01 1.08E-02 1.18E-01 2.53E-01
13 0-2A -> 13-2A -59.610434 3.39 27348 365.659 9.05E-06 2.47E-03 -1.00E-02 1.61E-03 1.04E-02
14 0-2A -> 14-2A -59.607222 3.48 28053 356.471 5.15E-04 5.90E-04 7.74E-02 -6.47E-03 7.77E-02
15 0-2A -> 15-2A -59.604033 3.56 28753 347.792 6.40E-05 -3.54E-03 -3.24E-03 -2.66E-02 2.70E-02
16 0-2A -> 16-2A -59.593650 3.85 31032 322.252 5.15E-02 -7.29E-01 7.36E-03 1.21E-01 7.39E-01
17 0-2A -> 17-2A -59.592161 3.89 31359 318.893 5.10E-03 2.29E-01 -3.01E-02 -2.58E-03 2.31E-01
18 0-2A -> 18-2A -59.591937 3.89 31408 318.396 1.15E-02 -1.07E-02 -3.47E-01 2.75E-02 3.48E-01
19 0-2A -> 19-2A -59.590738 3.93 31671 315.749 8.75E-03 -2.98E-01 -7.47E-03 -4.01E-02 3.01E-01
20 0-2A -> 20-2A -59.586187 4.05 32670 306.096 1.26E-03 -4.59E-03 1.11E-01 -1.35E-02 1.12E-01
21 0-2A -> 21-2A -59.585064 4.08 32916 303.804 2.75E-04 4.45E-02 -1.97E-03 -2.75E-02 5.24E-02
22 0-2A -> 22-2A -59.580501 4.21 33918 294.835 1.90E-03 -1.31E-01 2.24E-03 3.33E-02 1.35E-01
23 0-2A -> 23-4A -59.577871 4.28 34495 289.901 1.77E-03 -2.19E-03 1.29E-01 -1.10E-02 1.30E-01
24 0-2A -> 24-2A -59.573418 4.40 35472 281.914 5.19E-02 -6.93E-01 1.30E-03 1.78E-02 6.94E-01
25 0-2A -> 25-2A -59.571615 4.45 35868 278.803 4.41E-03 2.79E-04 2.00E-01 -1.71E-02 2.01E-01
26 0-2A -> 26-4A -59.562859 4.69 37790 264.625 9.55E-05 -2.64E-02 2.04E-03 1.13E-02 2.88E-02
27 0-2A -> 27-2A -59.560206 4.76 38372 260.610 7.69E-04 -1.44E-03 8.09E-02 -6.42E-03 8.12E-02
28 0-2A -> 28-2A -59.557388 4.83 38990 256.476 7.58E-03 -2.06E-03 2.52E-01 -2.20E-02 2.53E-01
29 0-2A -> 29-4A -59.556832 4.85 39112 255.676 1.45E-03 -1.09E-01 1.30E-03 1.76E-02 1.10E-01
30 0-2A -> 30-2A -59.552346 4.97 40097 249.397 2.02E-02 -3.56E-03 4.06E-01 -3.17E-02 4.07E-01
31 0-2A -> 31-4A -59.551018 5.01 40388 247.598 2.34E-02 -4.49E-02 -3.75E-02 -4.33E-01 4.37E-01
32 0-2A -> 32-2A -59.550378 5.02 40529 246.740 1.09E-03 -6.72E-02 -5.76E-03 -6.56E-02 9.41E-02
33 0-2A -> 33-2A -59.549196 5.06 40788 245.170 1.12E-03 3.09E-04 9.54E-02 -3.79E-03 9.54E-02
34 0-2A -> 34-2A -59.548912 5.06 40851 244.796 1.87E-02 -3.83E-01 -6.13E-03 -5.71E-02 3.88E-01
35 0-2A -> 35-2A -59.546933 5.12 41285 242.221 5.05E-03 -2.00E-01 1.01E-03 1.07E-02 2.00E-01
36 0-2A -> 36-4A -59.544206 5.19 41883 238.760 2.85E-03 -5.45E-02 -4.64E-03 -1.39E-01 1.49E-01
37 0-2A -> 37-2A -59.542180 5.25 42328 236.252 9.88E-05 3.35E-03 2.72E-02 -3.83E-03 2.77E-02
38 0-2A -> 38-4A -59.541154 5.28 42553 235.002 6.22E-03 -2.19E-01 -1.09E-03 -7.88E-03 2.19E-01
39 0-2A -> 39-4A -59.539302 5.33 42960 232.778 1.76E-03 2.81E-02 8.77E-03 1.12E-01 1.16E-01
40 0-2A -> 40-2A -59.538379 5.35 43162 231.686 8.44E-03 -7.42E-03 -2.50E-01 3.72E-02 2.53E-01
41 0-2A -> 41-2A -59.537730 5.37 43305 230.923 3.84E-04 1.12E-03 -9.32E-03 5.32E-02 5.40E-02
42 0-2A -> 42-2A -59.537591 5.37 43335 230.761 1.12E-01 9.70E-04 -9.21E-01 9.00E-02 9.26E-01
43 0-2A -> 43-2A -59.536922 5.39 43482 229.982 6.12E-02 4.77E-02 9.18E-02 6.73E-01 6.81E-01
44 0-2A -> 44-4A -59.535824 5.42 43723 228.715 2.65E-04 3.69E-04 -4.39E-02 8.22E-03 4.47E-02
45 0-2A -> 45-2A -59.532168 5.52 44526 224.592 9.66E-04 4.59E-03 2.11E-02 -8.17E-02 8.45E-02
46 0-2A -> 46-4A -59.532155 5.52 44528 224.578 8.74E-03 2.10E-04 -2.53E-01 1.16E-02 2.54E-01
47 0-2A -> 47-4A -59.531635 5.53 44642 224.004 2.73E-04 -4.40E-02 2.00E-05 8.78E-03 4.49E-02
48 0-2A -> 48-2A -59.530365 5.57 44921 222.615 6.57E-05 2.12E-02 -3.40E-04 -5.57E-03 2.19E-02
49 0-2A -> 49-2A -59.529890 5.58 45025 222.099 2.70E-05 -4.78E-03 1.68E-03 1.31E-02 1.41E-02
50 0-2A -> 50-4A -59.527959 5.63 45449 220.027 4.82E-05 -7.15E-03 -1.66E-02 4.64E-03 1.87E-02

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

1 ∆E (eV): 0.57Osc. strength : 1.96E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66b -8.2734 73b -3.0377 3.01
70b -7.3145 73b -3.0377 5.93
72b -6.1801 73b -3.0377 88.8

2 ∆E (eV): 0.72Osc. strength : 2.35E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56b -11.2130 73b -3.0377 1.03
67b -8.1840 73b -3.0377 3.64
71b -6.4337 73b -3.0377 93.72

3 ∆E (eV): 2.54Osc. strength : 2.77E-06

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -8.3697 75a -1.0259 1.49
70a -7.4342 75a -1.0259 2.61
71a -6.9367 75a -1.0259 1.47
73a -6.4040 74a -1.4602 13.17
73a -6.4040 75a -1.0259 19.87
66b -8.2734 75b -0.8297 1.41
70b -7.3145 75b -0.8297 3.12
72b -6.1801 74b -1.4212 13.04
72b -6.1801 75b -0.8297 38.56

4 ∆E (eV): 2.71Osc. strength : 2.40E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -8.2770 75a -1.0259 1.54
72a -6.7185 74a -1.4602 10.77
72a -6.7185 75a -1.0259 23.96
73a -6.4040 76a -0.4912 2.29
67b -8.1840 75b -0.8297 1.57
71b -6.4337 74b -1.4212 10.14
71b -6.4337 75b -0.8297 41.62
72b -6.1801 76b -0.0975 2.12

5 ∆E (eV): 2.87Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70b -7.3145 73b -3.0377 88.96
72b -6.1801 73b -3.0377 7.23

6 ∆E (eV): 3.07Osc. strength : 3.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.9367 74a -1.4602 1.76
71a -6.9367 75a -1.0259 3.1
69b -7.4686 73b -3.0377 88.46
72b -6.1801 74b -1.4212 1.82

7 ∆E (eV): 3.10Osc. strength : 2.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -7.4342 74a -1.4602 6.67
71a -6.9367 74a -1.4602 3.88
71a -6.9367 75a -1.0259 1.23
73a -6.4040 74a -1.4602 22.96
73a -6.4040 75a -1.0259 7.54
69b -7.4686 73b -3.0377 5.68
70b -7.3145 74b -1.4212 11.12
72b -6.1801 74b -1.4212 28.45
72b -6.1801 75b -0.8297 9.23

8 ∆E (eV): 3.13Osc. strength : 2.16E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -8.3697 76a -0.4912 3.74
70a -7.4342 76a -0.4912 4.61
71a -6.9367 76a -0.4912 2.17
73a -6.4040 76a -0.4912 42.46
73a -6.4040 78a 0.1247 1.02
66b -8.2734 76b -0.0975 1.2
70b -7.3145 76b -0.0975 1.74
71b -6.4337 74b -1.4212 1.4
71b -6.4337 75b -0.8297 4.17
72b -6.1801 76b -0.0975 22

9 ∆E (eV): 3.20Osc. strength : 7.67E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -7.4342 75a -1.0259 1.78
72a -6.7185 76a -0.4912 11.58
73a -6.4040 74a -1.4602 17.78
73a -6.4040 75a -1.0259 24.72
67b -8.1840 73b -3.0377 1.5
68b -7.9791 73b -3.0377 1.71
72b -6.1801 74b -1.4212 12.67
72b -6.1801 75b -0.8297 21.12

10 ∆E (eV): 3.25Osc. strength : 4.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
61a -10.3212 75a -1.0259 1.58
64a -9.2529 75a -1.0259 1.91
70a -7.4342 74a -1.4602 2.04
71a -6.9367 74a -1.4602 23.44
71a -6.9367 75a -1.0259 54.59
73a -6.4040 74a -1.4602 1.84
73a -6.4040 75a -1.0259 1.29
69b -7.4686 73b -3.0377 3.23
71b -6.4337 76b -0.0975 1.34
72b -6.1801 75b -0.8297 1.72

11 ∆E (eV): 3.31Osc. strength : 1.73E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -8.2770 76a -0.4912 3.32
71a -6.9367 75a -1.0259 1.05
72a -6.7185 76a -0.4912 37.6
72a -6.7185 78a 0.1247 1.02
73a -6.4040 75a -1.0259 5.67
67b -8.1840 76b -0.0975 1.67
71b -6.4337 76b -0.0975 28.48
71b -6.4337 78b 0.1800 11.77
72b -6.1801 74b -1.4212 1.38

12 ∆E (eV): 3.38Osc. strength : 5.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -8.2770 75a -1.0259 1.07
72a -6.7185 74a -1.4602 14.53
72a -6.7185 75a -1.0259 28.23
73a -6.4040 76a -0.4912 6.03
66b -8.2734 73b -3.0377 1.15
71b -6.4337 74b -1.4212 6.13
71b -6.4337 75b -0.8297 19.56
72b -6.1801 76b -0.0975 11.53
72b -6.1801 78b 0.1800 4.82

13 ∆E (eV): 3.39Osc. strength : 9.05E-06

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -6.4040 75a -1.0259 3.41
68b -7.9791 73b -3.0377 88.72
72b -6.1801 74b -1.4212 1.32
72b -6.1801 75b -0.8297 2.27

14 ∆E (eV): 3.48Osc. strength : 5.15E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -6.7185 76a -0.4912 1.93
67b -8.1840 73b -3.0377 91.21
71b -6.4337 73b -3.0377 3.92

15 ∆E (eV): 3.56Osc. strength : 6.40E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -6.4040 76a -0.4912 3.23
66b -8.2734 73b -3.0377 87.64
70b -7.3145 73b -3.0377 1.73
72b -6.1801 73b -3.0377 2.61
72b -6.1801 76b -0.0975 1.69

16 ∆E (eV): 3.85Osc. strength : 5.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -6.7185 75a -1.0259 4.04
73a -6.4040 76a -0.4912 9.79
64b -8.9123 73b -3.0377 2.22
65b -8.4136 73b -3.0377 44.92
71b -6.4337 74b -1.4212 20.94
72b -6.1801 76b -0.0975 8.22
72b -6.1801 78b 0.1800 2.94

17 ∆E (eV): 3.89Osc. strength : 5.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -6.7185 74a -1.4602 3.36
72a -6.7185 75a -1.0259 6.45
73a -6.4040 76a -0.4912 2.26
65b -8.4136 73b -3.0377 39.75
66b -8.2734 73b -3.0377 1.8
71b -6.4337 74b -1.4212 34.64
71b -6.4337 75b -0.8297 2.85
72b -6.1801 76b -0.0975 2.07

18 ∆E (eV): 3.89Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -6.7185 76a -0.4912 7.48
73a -6.4040 74a -1.4602 19.9
73a -6.4040 75a -1.0259 5.76
68b -7.9791 73b -3.0377 4.55
70b -7.3145 74b -1.4212 6.4
71b -6.4337 76b -0.0975 7.44
71b -6.4337 78b 0.1800 2.65
72b -6.1801 74b -1.4212 33.12
72b -6.1801 75b -0.8297 5.85

19 ∆E (eV): 3.93Osc. strength : 8.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -7.4342 76a -0.4912 1.14
72a -6.7185 74a -1.4602 17.1
73a -6.4040 76a -0.4912 14.41
65b -8.4136 73b -3.0377 7.32
66b -8.2734 73b -3.0377 3.19
71b -6.4337 74b -1.4212 10.92
71b -6.4337 75b -0.8297 21.27
72b -6.1801 76b -0.0975 13.92
72b -6.1801 78b 0.1800 4.65

20 ∆E (eV): 4.05Osc. strength : 1.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -8.2770 76a -0.4912 1.32
72a -6.7185 76a -0.4912 27.61
73a -6.4040 75a -1.0259 9.83
67b -8.1840 73b -3.0377 1.46
70b -7.3145 74b -1.4212 2.64
71b -6.4337 76b -0.0975 27.06
71b -6.4337 78b 0.1800 9.33
72b -6.1801 74b -1.4212 3.26
72b -6.1801 75b -0.8297 11.67

21 ∆E (eV): 4.08Osc. strength : 2.75E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
61a -10.3212 76a -0.4912 1.22
64a -9.2529 76a -0.4912 1.69
71a -6.9367 76a -0.4912 58.7
71a -6.9367 78a 0.1247 1.43
72a -6.7185 74a -1.4602 1.19
62b -9.7862 73b -3.0377 2.35
64b -8.9123 73b -3.0377 25.58
65b -8.4136 73b -3.0377 1.17
72b -6.1801 76b -0.0975 1.1

22 ∆E (eV): 4.21Osc. strength : 1.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.9367 76a -0.4912 17.93
72a -6.7185 74a -1.4602 8.38
72a -6.7185 75a -1.0259 5.89
64b -8.9123 73b -3.0377 60.47
65b -8.4136 73b -3.0377 1.15

23 ∆E (eV): 4.28Osc. strength : 1.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -8.7303 74a -1.4602 1.04
70a -7.4342 74a -1.4602 11.76
71a -6.9367 74a -1.4602 33.35
71a -6.9367 75a -1.0259 15.14
73a -6.4040 74a -1.4602 11.35
73a -6.4040 75a -1.0259 6.61
70b -7.3145 74b -1.4212 15.49

24 ∆E (eV): 4.40Osc. strength : 5.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.9367 76a -0.4912 7.53
72a -6.7185 74a -1.4602 39.35
72a -6.7185 75a -1.0259 23.54
64b -8.9123 73b -3.0377 7.81
71b -6.4337 74b -1.4212 11.56
71b -6.4337 75b -0.8297 4.86

25 ∆E (eV): 4.45Osc. strength : 4.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -8.7303 74a -1.4602 1.97
70a -7.4342 74a -1.4602 21.03
70a -7.4342 75a -1.0259 1.36
71a -6.9367 74a -1.4602 29.71
71a -6.9367 75a -1.0259 13.38
73a -6.4040 74a -1.4602 4.41
73a -6.4040 75a -1.0259 5.48
63b -9.7412 73b -3.0377 1.67
70b -7.3145 74b -1.4212 16.06

26 ∆E (eV): 4.69Osc. strength : 9.55E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -9.8243 74a -1.4602 1.49
68a -8.0552 74a -1.4602 36.21
62b -9.7862 73b -3.0377 1.74
63b -9.7412 74b -1.4212 1.92
68b -7.9791 74b -1.4212 54.62

27 ∆E (eV): 4.76Osc. strength : 7.69E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -7.4342 74a -1.4602 9.36
70a -7.4342 75a -1.0259 4.33
71a -6.9367 75a -1.0259 1.84
73a -6.4040 75a -1.0259 1.81
57b -11.0253 73b -3.0377 2.08
63b -9.7412 73b -3.0377 73.09
70b -7.3145 74b -1.4212 2.91

28 ∆E (eV): 4.83Osc. strength : 7.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -7.4342 74a -1.4602 11.35
70a -7.4342 75a -1.0259 55.55
73a -6.4040 74a -1.4602 2.54
73a -6.4040 75a -1.0259 2.89
63b -9.7412 73b -3.0377 13.25
70b -7.3145 74b -1.4212 2.99
70b -7.3145 75b -0.8297 5.01

29 ∆E (eV): 4.85Osc. strength : 1.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -7.7009 74a -1.4602 18.65
69a -7.7009 75a -1.0259 24.29
62b -9.7862 73b -3.0377 1.96
69b -7.4686 74b -1.4212 20.46
69b -7.4686 75b -0.8297 30.87

30 ∆E (eV): 4.97Osc. strength : 2.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -7.4342 74a -1.4602 11.12
63b -9.7412 73b -3.0377 1.57
70b -7.3145 74b -1.4212 15.47
70b -7.3145 75b -0.8297 58.79
72b -6.1801 75b -0.8297 3.18
72b -6.1801 77b 0.1043 4.52

31 ∆E (eV): 5.01Osc. strength : 2.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -6.7185 77a 0.1163 1.7
73a -6.4040 78a 0.1247 11.64
70b -7.3145 78b 0.1800 1.3
72b -6.1801 76b -0.0975 22.09
72b -6.1801 78b 0.1800 52.84

32 ∆E (eV): 5.02Osc. strength : 1.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -8.0552 74a -1.4602 31.86
69a -7.7009 75a -1.0259 1.54
62b -9.7862 73b -3.0377 25.25
68b -7.9791 74b -1.4212 28.63
68b -7.9791 75b -0.8297 2.64
69b -7.4686 74b -1.4212 3.05
69b -7.4686 75b -0.8297 1.39

33 ∆E (eV): 5.06Osc. strength : 1.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70b -7.3145 75b -0.8297 3.45
70b -7.3145 77b 0.1043 1.21
71b -6.4337 78b 0.1800 1.68
72b -6.1801 77b 0.1043 87.05

34 ∆E (eV): 5.06Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -8.0552 74a -1.4602 21.02
68a -8.0552 75a -1.0259 8.98
69a -7.7009 74a -1.4602 2.1
62b -9.7862 73b -3.0377 45.72
68b -7.9791 74b -1.4212 9.17
69b -7.4686 74b -1.4212 4.36
69b -7.4686 75b -0.8297 2.9

35 ∆E (eV): 5.12Osc. strength : 5.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -7.7009 74a -1.4602 25.19
69a -7.7009 75a -1.0259 20.18
62b -9.7862 73b -3.0377 10.51
68b -7.9791 75b -0.8297 2.54
69b -7.4686 74b -1.4212 28.91
69b -7.4686 75b -0.8297 8.45

36 ∆E (eV): 5.19Osc. strength : 2.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -6.7185 77a 0.1163 6.65
73a -6.4040 78a 0.1247 6.77
67b -8.1840 77b 0.1043 1.57
71b -6.4337 77b 0.1043 70.67
72b -6.1801 76b -0.0975 1.52
72b -6.1801 78b 0.1800 4.16

37 ∆E (eV): 5.25Osc. strength : 9.88E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -6.4040 77a 0.1163 4.77
71b -6.4337 76b -0.0975 23.6
71b -6.4337 78b 0.1800 62
72b -6.1801 77b 0.1043 3.82

38 ∆E (eV): 5.28Osc. strength : 6.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -8.0552 75a -1.0259 46.4
69a -7.7009 74a -1.4602 1.64
62b -9.7862 73b -3.0377 6.07
68b -7.9791 75b -0.8297 37.42

39 ∆E (eV): 5.33Osc. strength : 1.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -8.3697 76a -0.4912 1.73
67a -8.2770 74a -1.4602 27.81
67a -8.2770 75a -1.0259 34.42
70a -7.4342 76a -0.4912 2.01
72a -6.7185 74a -1.4602 1
72a -6.7185 75a -1.0259 2.17
67b -8.1840 74b -1.4212 7.08
67b -8.1840 75b -0.8297 14.04
71b -6.4337 75b -0.8297 1.09
71b -6.4337 77b 0.1043 1.97

40 ∆E (eV): 5.35Osc. strength : 8.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -7.4342 74a -1.4602 1.04
70a -7.4342 77a 0.1163 1.34
73a -6.4040 77a 0.1163 76.7
73a -6.4040 78a 0.1247 3.92
70b -7.3145 74b -1.4212 1.21
70b -7.3145 75b -0.8297 1.32
71b -6.4337 76b -0.0975 2.17
71b -6.4337 78b 0.1800 4.82

41 ∆E (eV): 5.37Osc. strength : 3.84E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -7.7009 74a -1.4602 5.19
69b -7.4686 74b -1.4212 41.12
69b -7.4686 75b -0.8297 50.93

42 ∆E (eV): 5.37Osc. strength : 1.12E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -8.7303 74a -1.4602 5.53
65a -8.7303 75a -1.0259 2.41
68a -8.0552 76a -0.4912 2.55
69a -7.7009 76a -0.4912 1.24
70a -7.4342 74a -1.4602 13.07
70a -7.4342 75a -1.0259 22.82
73a -6.4040 77a 0.1163 4.2
61b -10.1526 73b -3.0377 1.46
70b -7.3145 74b -1.4212 14.54
70b -7.3145 75b -0.8297 20.99

43 ∆E (eV): 5.39Osc. strength : 6.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -8.2770 77a 0.1163 1.03
70a -7.4342 76a -0.4912 6.11
72a -6.7185 77a 0.1163 16.78
73a -6.4040 76a -0.4912 4.74
73a -6.4040 77a 0.1163 2.84
73a -6.4040 78a 0.1247 52.52
71b -6.4337 77b 0.1043 3.31
72b -6.1801 76b -0.0975 1.61
72b -6.1801 78b 0.1800 5.64

44 ∆E (eV): 5.42Osc. strength : 2.65E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -8.3697 74a -1.4602 27.18
66a -8.3697 75a -1.0259 35.08
67a -8.2770 76a -0.4912 3.75
72a -6.7185 78a 0.1247 1.13
73a -6.4040 75a -1.0259 1.48
73a -6.4040 77a 0.1163 3.02
66b -8.2734 74b -1.4212 5.98
66b -8.2734 75b -0.8297 13.44

45 ∆E (eV): 5.52Osc. strength : 9.66E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -8.3697 76a -0.4912 2.12
67a -8.2770 74a -1.4602 1.08
69a -7.7009 74a -1.4602 1.32
70a -7.4342 76a -0.4912 67.47
72a -6.7185 77a 0.1163 2.27
73a -6.4040 76a -0.4912 7.78
73a -6.4040 78a 0.1247 6.92
70b -7.3145 76b -0.0975 1.11
72b -6.1801 80b 0.7593 1.3

46 ∆E (eV): 5.52Osc. strength : 8.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -8.7303 74a -1.4602 15.77
65a -8.7303 75a -1.0259 1.82
69a -7.7009 76a -0.4912 6.47
70a -7.4342 74a -1.4602 1.32
70a -7.4342 75a -1.0259 1.28
71a -6.9367 74a -1.4602 1.04
62b -9.7862 74b -1.4212 4.43
64b -8.9123 74b -1.4212 10.03
65b -8.4136 74b -1.4212 37.94
65b -8.4136 75b -0.8297 6.92

47 ∆E (eV): 5.53Osc. strength : 2.73E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -8.3697 80a 0.7326 1.98
69a -7.7009 74a -1.4602 1.69
70a -7.4342 80a 0.7326 1.17
72a -6.7185 81a 0.7415 3.65
73a -6.4040 80a 0.7326 19.01
66b -8.2734 80b 0.7593 1.62
70b -7.3145 80b 0.7593 1.4
71b -6.4337 81b 0.7645 2.85
72b -6.1801 80b 0.7593 52.37
72b -6.1801 81b 0.7645 1.3

48 ∆E (eV): 5.57Osc. strength : 6.57E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -8.0552 75a -1.0259 1.11
69a -7.7009 74a -1.4602 42.12
69a -7.7009 75a -1.0259 48.85
70a -7.4342 76a -0.4912 1.51
69b -7.4686 75b -0.8297 2.16

49 ∆E (eV): 5.58Osc. strength : 2.70E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -8.2770 78a 0.1247 1.76
72a -6.7185 76a -0.4912 2.53
72a -6.7185 77a 0.1163 4.99
72a -6.7185 78a 0.1247 85.82

50 ∆E (eV): 5.63Osc. strength : 4.82E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -6.7185 80a 0.7326 1.57
73a -6.4040 81a 0.7415 3.72
66b -8.2734 81b 0.7645 1.2
70b -7.3145 81b 0.7645 1.58
71b -6.4337 80b 0.7593 3.56
72b -6.1801 80b 0.7593 2.12
72b -6.1801 81b 0.7645 81.55

Final results

Total Energy -1625.45023137 Eh
Final Single Point Energy -1625.42946239 Eh
CPCM Dielectric -0.04161384 Eh
Nuclear Repulsion 1560.33688213 Eh
<S^2> 0.754 (expected value: 0.75)

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