GENERAL INFO
| Title: | /Emission_properties SOC_Root_11_Geometry |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328083 |
| Program: | Orca 5.0 - STABLE |
| Author: | Bandeira, Nuno |
| Formula: | C14H13BrN4O4Re |
| Calculation type: | Single point |
| Method: | TDDFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Re1 | N13 | 2.140143 |
| Re1 | O28 | 2.123105 |
| Re1 | N7 | 2.113306 |
| Re1 | C6 | 1.971027 |
| Re1 | C14 | 1.966039 |
| Re1 | C17 | 1.922294 |
| Br2 | C15 | 1.879351 |
| O3 | C6 | 1.144278 |
| O4 | C17 | 1.145909 |
| O5 | C14 | 1.143846 |
| N7 | N8 | 1.351462 |
| N7 | C12 | 1.348154 |
| N8 | C16 | 1.381168 |
| N8 | C10 | 1.362099 |
| C9 | C12 | 1.393980 |
| C9 | C10 | 1.387470 |
| C9 | H20 | 1.087360 |
| C10 | H21 | 1.086688 |
| C11 | C16 | 1.391819 |
| C11 | C19 | 1.382283 |
| C11 | H22 | 1.091009 |
| C12 | H23 | 1.087924 |
| N13 | C16 | 1.390282 |
| N13 | C15 | 1.362610 |
| C15 | C18 | 1.368554 |
| C18 | C19 | 1.420699 |
| C18 | H24 | 1.089911 |
| C19 | H25 | 1.090306 |
| N26 | C34 | 1.450165 |
| N26 | C30 | 1.450056 |
| N26 | C27 | 1.313464 |
| C27 | O28 | 1.258597 |
| C27 | H29 | 1.102427 |
| C30 | H31 | 1.100376 |
| C30 | H32 | 1.100293 |
| C30 | H33 | 1.097136 |
| C34 | H35 | 1.100565 |
| C34 | H37 | 1.100253 |
| C34 | H36 | 1.095108 |
Solvation input
| CPCM Dielectric | -0.09013856Eh |
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 | -20346.70780209 | Eh |
| Nuclear Repulsion | 4782.42163792 | Eh |
| Electronic Energy | -25129.12944001 | Eh |
| One Electron Energy | -37463.39701164 | Eh |
| Two Electron Energy | 12334.26757163 | Eh |
| Potential Energy | -42974.37082426 | Eh |
| Kinetic Energy | 22627.66302217 | Eh |
| Virial Ratio | 1.89919616 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.79505 | 7.47612 | -2.31893 |
| y | 46.31371 | -41.07266 | 5.24105 |
| z | -55.95604 | 50.44707 | -5.50897 |
| μ [Debye] | 20.20607 |
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 | -747.738334 | 0.00 | 0 | 0.0000 | |||||
| 1 | singlet | -747.634392 | 2.83 | 22812 | 438.361 | 1.50E-02 | -2.77E-02 | -4.65E-01 | 1.30E-02 | 4.66E-01 |
| 2 | singlet | -747.624712 | 3.09 | 24937 | 401.013 | 2.00E-02 | 4.26E-01 | -2.32E-01 | 1.68E-01 | 5.14E-01 |
| 3 | singlet | -747.623021 | 3.14 | 25308 | 395.133 | 1.06E-01 | 9.74E-01 | -5.65E-01 | 3.42E-01 | 1.17 |
| 4 | singlet | -747.596450 | 3.86 | 31140 | 321.135 | 2.96E-02 | -4.07E-01 | 3.63E-01 | -1.24E-01 | 5.60E-01 |
| 5 | singlet | -747.592327 | 3.97 | 32045 | 312.068 | 2.60E-02 | -2.39E-01 | 3.78E-01 | -2.58E-01 | 5.17E-01 |
| 6 | singlet | -747.585526 | 4.16 | 33537 | 298.179 | 4.65E-03 | -3.14E-02 | 2.00E-01 | -6.66E-02 | 2.13E-01 |
| 7 | singlet | -747.581985 | 4.25 | 34314 | 291.426 | 8.22E-02 | 6.23E-01 | 5.90E-01 | 2.26E-01 | 8.88E-01 |
| 8 | singlet | -747.579101 | 4.33 | 34947 | 286.148 | 2.42E-01 | -8.56E-01 | -1.24 | 3.85E-02 | 1.51 |
| 9 | singlet | -747.577827 | 4.37 | 35227 | 283.876 | 1.04E-02 | -1.05E-01 | -2.94E-01 | 1.28E-02 | 3.12E-01 |
| 10 | singlet | -747.571423 | 4.54 | 36632 | 272.985 | 7.64E-03 | -1.00E-01 | 1.96E-01 | 1.41E-01 | 2.62E-01 |
| 11 | singlet | -747.569785 | 4.59 | 36992 | 270.332 | 2.00E-02 | 2.55E-01 | 3.28E-01 | 7.21E-02 | 4.21E-01 |
| 12 | singlet | -747.566875 | 4.67 | 37631 | 265.743 | 2.95E-02 | -3.49E-01 | 3.68E-01 | 1.81E-02 | 5.08E-01 |
| 13 | singlet | -747.562267 | 4.79 | 38642 | 258.788 | 3.02E-02 | 4.45E-01 | 7.00E-03 | -2.44E-01 | 5.08E-01 |
| 14 | singlet | -747.558419 | 4.90 | 39487 | 253.253 | 2.75E-02 | 3.04E-01 | 1.10E-01 | 3.53E-01 | 4.79E-01 |
| 15 | singlet | -747.556228 | 4.96 | 39968 | 250.205 | 6.94E-02 | 5.62E-01 | 4.85E-01 | -1.38E-01 | 7.56E-01 |
| 16 | singlet | -747.552022 | 5.07 | 40891 | 244.558 | 3.47E-02 | -5.12E-01 | 1.47E-02 | -1.32E-01 | 5.29E-01 |
| 17 | singlet | -747.549974 | 5.13 | 41340 | 241.899 | 6.76E-02 | -3.40E-02 | 3.89E-01 | -6.20E-01 | 7.33E-01 |
| 18 | singlet | -747.546836 | 5.21 | 42029 | 237.934 | 9.47E-02 | -2.79E-01 | 6.87E-01 | 4.38E-01 | 8.61E-01 |
| 19 | singlet | -747.545090 | 5.26 | 42412 | 235.784 | 4.81E-03 | -4.51E-02 | 1.48E-01 | 1.15E-01 | 1.93E-01 |
| 20 | singlet | -747.544689 | 5.27 | 42500 | 235.296 | 1.10E-03 | -2.86E-02 | -1.94E-02 | -8.56E-02 | 9.23E-02 |
| 21 | singlet | -747.543113 | 5.31 | 42846 | 233.397 | 9.33E-02 | 6.73E-01 | -1.99E-01 | 4.73E-01 | 8.47E-01 |
| 22 | singlet | -747.542504 | 5.33 | 42979 | 232.672 | 4.44E-02 | 3.65E-01 | 3.64E-01 | -2.70E-01 | 5.83E-01 |
| 23 | singlet | -747.540058 | 5.40 | 43516 | 229.802 | 2.99E-02 | 1.81E-01 | -2.14E-01 | 3.84E-01 | 4.76E-01 |
| 24 | singlet | -747.539821 | 5.40 | 43568 | 229.527 | 2.40E-02 | -3.80E-01 | -5.77E-02 | -1.83E-01 | 4.26E-01 |
| 25 | singlet | -747.538585 | 5.44 | 43840 | 228.107 | 3.72E-02 | -4.78E-01 | 4.50E-02 | -2.20E-01 | 5.29E-01 |
| 26 | singlet | -747.535052 | 5.53 | 44615 | 224.142 | 2.95E-03 | 1.46E-01 | -1.96E-02 | -1.08E-02 | 1.47E-01 |
| 27 | singlet | -747.533889 | 5.56 | 44870 | 222.867 | 1.74E-02 | 1.79E-01 | 3.09E-01 | -1.35E-02 | 3.58E-01 |
| 28 | singlet | -747.532231 | 5.61 | 45234 | 221.074 | 1.31E-01 | -6.26E-01 | -1.54E-01 | -7.36E-01 | 9.79E-01 |
| 29 | singlet | -747.531325 | 5.63 | 45433 | 220.106 | 2.51E-02 | -2.90E-01 | 4.83E-02 | -3.09E-01 | 4.27E-01 |
| 30 | singlet | -747.529392 | 5.69 | 45857 | 218.070 | 1.73E-01 | 4.24E-01 | 1.01 | -1.77E-01 | 1.11 |
| 31 | singlet | -747.527595 | 5.73 | 46252 | 216.210 | 1.46E-02 | 1.69E-01 | 2.08E-01 | -1.79E-01 | 3.23E-01 |
| 32 | singlet | -747.525307 | 5.80 | 46754 | 213.888 | 2.11E-03 | -4.14E-02 | -1.19E-02 | 1.14E-01 | 1.22E-01 |
| 33 | singlet | -747.523738 | 5.84 | 47098 | 212.325 | 1.95E-02 | 2.97E-01 | 1.61E-01 | 1.48E-01 | 3.69E-01 |
| 34 | singlet | -747.522886 | 5.86 | 47285 | 211.485 | 2.73E-02 | -1.23E-02 | 1.12E-01 | -4.21E-01 | 4.36E-01 |
| 35 | singlet | -747.522322 | 5.88 | 47409 | 210.933 | 5.06E-02 | -1.94E-01 | 2.34E-01 | -5.09E-01 | 5.93E-01 |
| 36 | singlet | -747.518479 | 5.98 | 48252 | 207.245 | 3.57E-02 | 1.29E-02 | 4.80E-01 | -1.14E-01 | 4.93E-01 |
| 37 | singlet | -747.517881 | 6.00 | 48384 | 206.684 | 5.77E-02 | 3.03E-01 | 5.34E-01 | -1.21E-01 | 6.26E-01 |
| 38 | singlet | -747.514223 | 6.10 | 49186 | 203.311 | 8.43E-03 | -2.20E-01 | 8.64E-03 | 8.91E-02 | 2.37E-01 |
| 39 | singlet | -747.513210 | 6.13 | 49409 | 202.395 | 4.24E-02 | 3.27E-01 | 6.70E-02 | -4.13E-01 | 5.32E-01 |
| 40 | singlet | -747.512290 | 6.15 | 49611 | 201.572 | 1.79E-02 | -1.97E-01 | -2.77E-01 | 5.24E-02 | 3.45E-01 |
eV cm-1 nm
Bandwidth:
min X:
max X:
Dominant contributions
SINGLET
1 singlet∆E (eV): 2.83Osc. strength : 1.50E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 131a | -6.6516 | 133a | -2.6908 | 5.52 |
| 132a | -6.4931 | 133a | -2.6908 | 92.85 |
2 singlet∆E (eV): 3.09Osc. strength : 2.00E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 130a | -6.8485 | 133a | -2.6908 | 78.36 |
| 131a | -6.6516 | 133a | -2.6908 | 19.55 |
3 singlet∆E (eV): 3.14Osc. strength : 1.06E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 130a | -6.8485 | 133a | -2.6908 | 20.43 |
| 131a | -6.6516 | 133a | -2.6908 | 71.79 |
| 132a | -6.4931 | 133a | -2.6908 | 5.06 |
4 singlet∆E (eV): 3.86Osc. strength : 2.96E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 129a | -7.6853 | 133a | -2.6908 | 1.58 |
| 132a | -6.4931 | 134a | -1.7588 | 95.99 |
5 singlet∆E (eV): 3.97Osc. strength : 2.60E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 129a | -7.6853 | 133a | -2.6908 | 15.94 |
| 131a | -6.6516 | 134a | -1.7588 | 79.67 |
| 132a | -6.4931 | 134a | -1.7588 | 1.25 |
6 singlet∆E (eV): 4.16Osc. strength : 4.65E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 129a | -7.6853 | 133a | -2.6908 | 1.45 |
| 130a | -6.8485 | 134a | -1.7588 | 94.6 |
| 132a | -6.4931 | 135a | -0.8678 | 2.2 |
7 singlet∆E (eV): 4.25Osc. strength : 8.22E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 129a | -7.6853 | 133a | -2.6908 | 26.97 |
| 130a | -6.8485 | 134a | -1.7588 | 3.33 |
| 131a | -6.6516 | 134a | -1.7588 | 7.3 |
| 131a | -6.6516 | 135a | -0.8678 | 3.53 |
| 132a | -6.4931 | 135a | -0.8678 | 50.65 |
| 132a | -6.4931 | 136a | -0.6057 | 1.24 |
| 132a | -6.4931 | 138a | -0.2299 | 1.14 |
8 singlet∆E (eV): 4.33Osc. strength : 2.42E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 129a | -7.6853 | 133a | -2.6908 | 42.8 |
| 130a | -6.8485 | 135a | -0.8678 | 9.12 |
| 130a | -6.8485 | 136a | -0.6057 | 1.46 |
| 131a | -6.6516 | 134a | -1.7588 | 9.22 |
| 131a | -6.6516 | 135a | -0.8678 | 3.39 |
| 132a | -6.4931 | 135a | -0.8678 | 22.64 |
| 132a | -6.4931 | 138a | -0.2299 | 3.18 |
9 singlet∆E (eV): 4.37Osc. strength : 1.04E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 129a | -7.6853 | 133a | -2.6908 | 1.06 |
| 130a | -6.8485 | 135a | -0.8678 | 3.41 |
| 131a | -6.6516 | 135a | -0.8678 | 51.2 |
| 131a | -6.6516 | 136a | -0.6057 | 1.01 |
| 131a | -6.6516 | 139a | -0.0399 | 1.83 |
| 132a | -6.4931 | 135a | -0.8678 | 12.72 |
| 132a | -6.4931 | 136a | -0.6057 | 23.74 |
10 singlet∆E (eV): 4.54Osc. strength : 7.64E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 128a | -8.1627 | 133a | -2.6908 | 1.52 |
| 130a | -6.8485 | 135a | -0.8678 | 1.39 |
| 130a | -6.8485 | 136a | -0.6057 | 8.89 |
| 130a | -6.8485 | 138a | -0.2299 | 1.03 |
| 131a | -6.6516 | 135a | -0.8678 | 6.82 |
| 131a | -6.6516 | 136a | -0.6057 | 38.78 |
| 131a | -6.6516 | 138a | -0.2299 | 1.96 |
| 131a | -6.6516 | 139a | -0.0399 | 1.5 |
| 131a | -6.6516 | 141a | 0.5096 | 1.28 |
| 132a | -6.4931 | 136a | -0.6057 | 30.3 |
11 singlet∆E (eV): 4.59Osc. strength : 2.00E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 128a | -8.1627 | 133a | -2.6908 | 1.72 |
| 129a | -7.6853 | 133a | -2.6908 | 1.04 |
| 130a | -6.8485 | 135a | -0.8678 | 50.31 |
| 130a | -6.8485 | 136a | -0.6057 | 11.9 |
| 130a | -6.8485 | 137a | -0.4589 | 1.19 |
| 130a | -6.8485 | 138a | -0.2299 | 2.08 |
| 131a | -6.6516 | 136a | -0.6057 | 20.74 |
| 132a | -6.4931 | 136a | -0.6057 | 3.37 |
12 singlet∆E (eV): 4.67Osc. strength : 2.95E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 128a | -8.1627 | 133a | -2.6908 | 92.73 |
| 131a | -6.6516 | 136a | -0.6057 | 1.14 |
| 132a | -6.4931 | 138a | -0.2299 | 1.3 |
13 singlet∆E (eV): 4.79Osc. strength : 3.02E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 130a | -6.8485 | 135a | -0.8678 | 9.93 |
| 130a | -6.8485 | 136a | -0.6057 | 2.44 |
| 130a | -6.8485 | 141a | 0.5096 | 1.61 |
| 131a | -6.6516 | 135a | -0.8678 | 19.16 |
| 131a | -6.6516 | 136a | -0.6057 | 21.69 |
| 131a | -6.6516 | 140a | 0.2769 | 2.93 |
| 132a | -6.4931 | 136a | -0.6057 | 12.94 |
| 132a | -6.4931 | 137a | -0.4589 | 13.53 |
| 132a | -6.4931 | 140a | 0.2769 | 6.6 |
| 132a | -6.4931 | 141a | 0.5096 | 1.48 |
14 singlet∆E (eV): 4.90Osc. strength : 2.75E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 130a | -6.8485 | 135a | -0.8678 | 1.4 |
| 130a | -6.8485 | 136a | -0.6057 | 24 |
| 131a | -6.6516 | 137a | -0.4589 | 14.11 |
| 132a | -6.4931 | 136a | -0.6057 | 5.57 |
| 132a | -6.4931 | 137a | -0.4589 | 38.01 |
| 132a | -6.4931 | 138a | -0.2299 | 2.9 |
| 132a | -6.4931 | 140a | 0.2769 | 2.27 |
| 132a | -6.4931 | 141a | 0.5096 | 3.07 |
15 singlet∆E (eV): 4.96Osc. strength : 6.94E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 130a | -6.8485 | 135a | -0.8678 | 7.63 |
| 130a | -6.8485 | 136a | -0.6057 | 27.71 |
| 130a | -6.8485 | 140a | 0.2769 | 2.35 |
| 131a | -6.6516 | 135a | -0.8678 | 2.39 |
| 131a | -6.6516 | 136a | -0.6057 | 4.87 |
| 131a | -6.6516 | 138a | -0.2299 | 6.25 |
| 131a | -6.6516 | 140a | 0.2769 | 6.54 |
| 132a | -6.4931 | 137a | -0.4589 | 28.44 |
| 132a | -6.4931 | 138a | -0.2299 | 2.82 |
| 132a | -6.4931 | 140a | 0.2769 | 2.03 |
16 singlet∆E (eV): 5.07Osc. strength : 3.47E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 126a | -8.9413 | 133a | -2.6908 | 2.11 |
| 127a | -8.5860 | 133a | -2.6908 | 85.37 |
| 129a | -7.6853 | 134a | -1.7588 | 5.58 |
| 131a | -6.6516 | 138a | -0.2299 | 1.22 |
17 singlet∆E (eV): 5.13Osc. strength : 6.76E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 125a | -9.1207 | 133a | -2.6908 | 1.02 |
| 130a | -6.8485 | 137a | -0.4589 | 10.45 |
| 130a | -6.8485 | 141a | 0.5096 | 2.28 |
| 131a | -6.6516 | 137a | -0.4589 | 43.51 |
| 131a | -6.6516 | 141a | 0.5096 | 2.92 |
| 132a | -6.4931 | 137a | -0.4589 | 2.82 |
| 132a | -6.4931 | 138a | -0.2299 | 20.9 |
| 132a | -6.4931 | 140a | 0.2769 | 6.95 |
| 132a | -6.4931 | 141a | 0.5096 | 2.3 |
18 singlet∆E (eV): 5.21Osc. strength : 9.47E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 125a | -9.1207 | 133a | -2.6908 | 1.57 |
| 130a | -6.8485 | 136a | -0.6057 | 2.36 |
| 130a | -6.8485 | 140a | 0.2769 | 1.93 |
| 130a | -6.8485 | 141a | 0.5096 | 1.89 |
| 131a | -6.6516 | 137a | -0.4589 | 22.03 |
| 131a | -6.6516 | 138a | -0.2299 | 1.43 |
| 132a | -6.4931 | 135a | -0.8678 | 2.23 |
| 132a | -6.4931 | 136a | -0.6057 | 7.79 |
| 132a | -6.4931 | 137a | -0.4589 | 2.8 |
| 132a | -6.4931 | 138a | -0.2299 | 41.01 |
19 singlet∆E (eV): 5.26Osc. strength : 4.81E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 130a | -6.8485 | 137a | -0.4589 | 1.36 |
| 130a | -6.8485 | 138a | -0.2299 | 3.74 |
| 130a | -6.8485 | 140a | 0.2769 | 2.29 |
| 131a | -6.6516 | 138a | -0.2299 | 3.84 |
| 131a | -6.6516 | 140a | 0.2769 | 2.76 |
| 131a | -6.6516 | 141a | 0.5096 | 1.36 |
| 132a | -6.4931 | 136a | -0.6057 | 1.33 |
| 132a | -6.4931 | 137a | -0.4589 | 3.21 |
| 132a | -6.4931 | 138a | -0.2299 | 3.85 |
| 132a | -6.4931 | 139a | -0.0399 | 42.39 |
20 singlet∆E (eV): 5.27Osc. strength : 1.10E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 125a | -9.1207 | 133a | -2.6908 | 1.51 |
| 126a | -8.9413 | 133a | -2.6908 | 89.99 |
| 126a | -8.9413 | 134a | -1.7588 | 2.47 |
| 127a | -8.5860 | 133a | -2.6908 | 2.17 |
21 singlet∆E (eV): 5.31Osc. strength : 9.33E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 123a | -9.6676 | 133a | -2.6908 | 4.44 |
| 127a | -8.5860 | 133a | -2.6908 | 6.61 |
| 129a | -7.6853 | 134a | -1.7588 | 54.04 |
| 130a | -6.8485 | 135a | -0.8678 | 1.29 |
| 130a | -6.8485 | 137a | -0.4589 | 5.15 |
| 130a | -6.8485 | 138a | -0.2299 | 2.82 |
| 131a | -6.6516 | 138a | -0.2299 | 10.17 |
| 131a | -6.6516 | 140a | 0.2769 | 6.07 |
22 singlet∆E (eV): 5.33Osc. strength : 4.44E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 125a | -9.1207 | 133a | -2.6908 | 1.04 |
| 129a | -7.6853 | 134a | -1.7588 | 7.01 |
| 130a | -6.8485 | 136a | -0.6057 | 1.87 |
| 130a | -6.8485 | 137a | -0.4589 | 35.31 |
| 130a | -6.8485 | 138a | -0.2299 | 18.17 |
| 130a | -6.8485 | 140a | 0.2769 | 9.22 |
| 130a | -6.8485 | 143a | 0.9882 | 1.23 |
| 131a | -6.6516 | 137a | -0.4589 | 2.65 |
| 132a | -6.4931 | 135a | -0.8678 | 1.34 |
| 132a | -6.4931 | 138a | -0.2299 | 1.44 |
23 singlet∆E (eV): 5.40Osc. strength : 2.99E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 130a | -6.8485 | 135a | -0.8678 | 1.17 |
| 130a | -6.8485 | 137a | -0.4589 | 33.08 |
| 130a | -6.8485 | 138a | -0.2299 | 39.28 |
| 130a | -6.8485 | 139a | -0.0399 | 5.92 |
| 130a | -6.8485 | 140a | 0.2769 | 5.14 |
| 130a | -6.8485 | 144a | 1.1244 | 1.12 |
| 131a | -6.6516 | 137a | -0.4589 | 1.65 |
| 131a | -6.6516 | 140a | 0.2769 | 1.94 |
| 132a | -6.4931 | 140a | 0.2769 | 3.74 |
24 singlet∆E (eV): 5.40Osc. strength : 2.40E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 125a | -9.1207 | 133a | -2.6908 | 2.43 |
| 129a | -7.6853 | 134a | -1.7588 | 8.7 |
| 130a | -6.8485 | 137a | -0.4589 | 1.36 |
| 130a | -6.8485 | 139a | -0.0399 | 2.02 |
| 130a | -6.8485 | 140a | 0.2769 | 1.68 |
| 131a | -6.6516 | 135a | -0.8678 | 3.47 |
| 131a | -6.6516 | 138a | -0.2299 | 19.63 |
| 131a | -6.6516 | 139a | -0.0399 | 34.01 |
| 131a | -6.6516 | 140a | 0.2769 | 5.98 |
| 131a | -6.6516 | 141a | 0.5096 | 6.53 |
25 singlet∆E (eV): 5.44Osc. strength : 3.72E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 125a | -9.1207 | 133a | -2.6908 | 5.55 |
| 129a | -7.6853 | 134a | -1.7588 | 4.19 |
| 130a | -6.8485 | 136a | -0.6057 | 1.43 |
| 130a | -6.8485 | 139a | -0.0399 | 1.42 |
| 130a | -6.8485 | 140a | 0.2769 | 3.94 |
| 131a | -6.6516 | 136a | -0.6057 | 3.29 |
| 131a | -6.6516 | 137a | -0.4589 | 1.52 |
| 131a | -6.6516 | 138a | -0.2299 | 28.25 |
| 131a | -6.6516 | 139a | -0.0399 | 24.69 |
| 131a | -6.6516 | 141a | 0.5096 | 10.99 |
26 singlet∆E (eV): 5.53Osc. strength : 2.95E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 125a | -9.1207 | 133a | -2.6908 | 1.16 |
| 130a | -6.8485 | 138a | -0.2299 | 1.75 |
| 130a | -6.8485 | 139a | -0.0399 | 2.04 |
| 130a | -6.8485 | 141a | 0.5096 | 1 |
| 131a | -6.6516 | 140a | 0.2769 | 4.52 |
| 132a | -6.4931 | 137a | -0.4589 | 3.34 |
| 132a | -6.4931 | 138a | -0.2299 | 1.23 |
| 132a | -6.4931 | 139a | -0.0399 | 21.37 |
| 132a | -6.4931 | 140a | 0.2769 | 2.93 |
| 132a | -6.4931 | 141a | 0.5096 | 54.38 |
27 singlet∆E (eV): 5.56Osc. strength : 1.74E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 125a | -9.1207 | 133a | -2.6908 | 4.7 |
| 128a | -8.1627 | 134a | -1.7588 | 6.38 |
| 130a | -6.8485 | 135a | -0.8678 | 1.67 |
| 130a | -6.8485 | 137a | -0.4589 | 3.13 |
| 130a | -6.8485 | 138a | -0.2299 | 4.33 |
| 130a | -6.8485 | 139a | -0.0399 | 4.9 |
| 130a | -6.8485 | 140a | 0.2769 | 14.82 |
| 130a | -6.8485 | 143a | 0.9882 | 1.21 |
| 131a | -6.6516 | 139a | -0.0399 | 4.38 |
| 131a | -6.6516 | 140a | 0.2769 | 28.03 |
28 singlet∆E (eV): 5.61Osc. strength : 1.31E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 125a | -9.1207 | 133a | -2.6908 | 44.72 |
| 126a | -8.9413 | 133a | -2.6908 | 1.49 |
| 128a | -8.1627 | 134a | -1.7588 | 20.05 |
| 129a | -7.6853 | 134a | -1.7588 | 2.61 |
| 130a | -6.8485 | 139a | -0.0399 | 2.07 |
| 130a | -6.8485 | 140a | 0.2769 | 1.32 |
| 131a | -6.6516 | 137a | -0.4589 | 1.64 |
| 131a | -6.6516 | 138a | -0.2299 | 2.02 |
| 131a | -6.6516 | 139a | -0.0399 | 1.39 |
| 131a | -6.6516 | 140a | 0.2769 | 8.81 |
29 singlet∆E (eV): 5.63Osc. strength : 2.51E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 128a | -8.1627 | 134a | -1.7588 | 24.29 |
| 130a | -6.8485 | 138a | -0.2299 | 6.77 |
| 130a | -6.8485 | 139a | -0.0399 | 17.38 |
| 130a | -6.8485 | 141a | 0.5096 | 5.42 |
| 131a | -6.6516 | 137a | -0.4589 | 3.39 |
| 131a | -6.6516 | 141a | 0.5096 | 4.35 |
| 131a | -6.6516 | 143a | 0.9882 | 4.61 |
| 132a | -6.4931 | 138a | -0.2299 | 4.75 |
| 132a | -6.4931 | 139a | -0.0399 | 2.39 |
| 132a | -6.4931 | 140a | 0.2769 | 15.5 |
30 singlet∆E (eV): 5.69Osc. strength : 1.73E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 124a | -9.5292 | 133a | -2.6908 | 1.84 |
| 125a | -9.1207 | 133a | -2.6908 | 28.76 |
| 128a | -8.1627 | 134a | -1.7588 | 43.07 |
| 130a | -6.8485 | 139a | -0.0399 | 10.6 |
| 131a | -6.6516 | 143a | 0.9882 | 1.31 |
| 132a | -6.4931 | 138a | -0.2299 | 3.94 |
| 132a | -6.4931 | 140a | 0.2769 | 1.62 |
31 singlet∆E (eV): 5.73Osc. strength : 1.46E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 125a | -9.1207 | 133a | -2.6908 | 2 |
| 130a | -6.8485 | 136a | -0.6057 | 1.6 |
| 130a | -6.8485 | 138a | -0.2299 | 7.88 |
| 130a | -6.8485 | 139a | -0.0399 | 18.23 |
| 130a | -6.8485 | 140a | 0.2769 | 18.08 |
| 130a | -6.8485 | 141a | 0.5096 | 1.68 |
| 131a | -6.6516 | 137a | -0.4589 | 2.24 |
| 131a | -6.6516 | 138a | -0.2299 | 2.99 |
| 131a | -6.6516 | 139a | -0.0399 | 3.95 |
| 131a | -6.6516 | 141a | 0.5096 | 26.57 |
32 singlet∆E (eV): 5.80Osc. strength : 2.11E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 127a | -8.5860 | 134a | -1.7588 | 2.33 |
| 129a | -7.6853 | 135a | -0.8678 | 42.31 |
| 129a | -7.6853 | 136a | -0.6057 | 1.49 |
| 129a | -7.6853 | 137a | -0.4589 | 1.33 |
| 129a | -7.6853 | 139a | -0.0399 | 4.98 |
| 130a | -6.8485 | 138a | -0.2299 | 1.39 |
| 130a | -6.8485 | 139a | -0.0399 | 2.07 |
| 130a | -6.8485 | 140a | 0.2769 | 3.63 |
| 130a | -6.8485 | 141a | 0.5096 | 5.4 |
| 130a | -6.8485 | 143a | 0.9882 | 1.96 |
33 singlet∆E (eV): 5.84Osc. strength : 1.95E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 124a | -9.5292 | 133a | -2.6908 | 7.22 |
| 129a | -7.6853 | 135a | -0.8678 | 32.43 |
| 129a | -7.6853 | 136a | -0.6057 | 1.02 |
| 129a | -7.6853 | 139a | -0.0399 | 2.85 |
| 130a | -6.8485 | 138a | -0.2299 | 2.31 |
| 130a | -6.8485 | 139a | -0.0399 | 4.34 |
| 130a | -6.8485 | 140a | 0.2769 | 3.93 |
| 130a | -6.8485 | 141a | 0.5096 | 6.88 |
| 130a | -6.8485 | 143a | 0.9882 | 2.73 |
| 131a | -6.6516 | 139a | -0.0399 | 7.26 |
34 singlet∆E (eV): 5.86Osc. strength : 2.73E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 130a | -6.8485 | 140a | 0.2769 | 2.06 |
| 130a | -6.8485 | 141a | 0.5096 | 1.26 |
| 131a | -6.6516 | 140a | 0.2769 | 3.19 |
| 131a | -6.6516 | 141a | 0.5096 | 4.29 |
| 131a | -6.6516 | 142a | 0.7315 | 1.04 |
| 131a | -6.6516 | 144a | 1.1244 | 1.5 |
| 132a | -6.4931 | 137a | -0.4589 | 2.13 |
| 132a | -6.4931 | 142a | 0.7315 | 3.03 |
| 132a | -6.4931 | 143a | 0.9882 | 72.08 |
35 singlet∆E (eV): 5.88Osc. strength : 5.06E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 123a | -9.6676 | 133a | -2.6908 | 9.63 |
| 124a | -9.5292 | 133a | -2.6908 | 77.11 |
| 129a | -7.6853 | 135a | -0.8678 | 1.46 |
| 131a | -6.6516 | 141a | 0.5096 | 1.17 |
36 singlet∆E (eV): 5.98Osc. strength : 3.57E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 130a | -6.8485 | 139a | -0.0399 | 7.55 |
| 130a | -6.8485 | 140a | 0.2769 | 10.47 |
| 130a | -6.8485 | 141a | 0.5096 | 11.6 |
| 130a | -6.8485 | 142a | 0.7315 | 1.67 |
| 130a | -6.8485 | 143a | 0.9882 | 1.37 |
| 130a | -6.8485 | 144a | 1.1244 | 1.2 |
| 131a | -6.6516 | 140a | 0.2769 | 4.19 |
| 131a | -6.6516 | 142a | 0.7315 | 1.55 |
| 131a | -6.6516 | 143a | 0.9882 | 10.74 |
| 132a | -6.4931 | 138a | -0.2299 | 2.37 |
37 singlet∆E (eV): 6.00Osc. strength : 5.77E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 125a | -9.1207 | 134a | -1.7588 | 2.87 |
| 127a | -8.5860 | 134a | -1.7588 | 80.84 |
| 129a | -7.6853 | 135a | -0.8678 | 3.19 |
| 131a | -6.6516 | 142a | 0.7315 | 1 |
| 132a | -6.4931 | 142a | 0.7315 | 3.92 |
38 singlet∆E (eV): 6.10Osc. strength : 8.43E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 126a | -8.9413 | 133a | -2.6908 | 1.86 |
| 126a | -8.9413 | 134a | -1.7588 | 79.4 |
| 126a | -8.9413 | 138a | -0.2299 | 1.2 |
| 130a | -6.8485 | 139a | -0.0399 | 1.41 |
| 130a | -6.8485 | 142a | 0.7315 | 1.77 |
| 130a | -6.8485 | 144a | 1.1244 | 1.62 |
| 131a | -6.6516 | 143a | 0.9882 | 2.01 |
| 131a | -6.6516 | 144a | 1.1244 | 1.16 |
| 132a | -6.4931 | 142a | 0.7315 | 2.57 |
39 singlet∆E (eV): 6.13Osc. strength : 4.24E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 126a | -8.9413 | 134a | -1.7588 | 5.04 |
| 130a | -6.8485 | 140a | 0.2769 | 1.72 |
| 130a | -6.8485 | 143a | 0.9882 | 4.15 |
| 130a | -6.8485 | 146a | 1.6081 | 1.37 |
| 131a | -6.6516 | 138a | -0.2299 | 4.46 |
| 131a | -6.6516 | 139a | -0.0399 | 1.79 |
| 131a | -6.6516 | 142a | 0.7315 | 29.79 |
| 131a | -6.6516 | 143a | 0.9882 | 1.74 |
| 131a | -6.6516 | 144a | 1.1244 | 24.69 |
| 131a | -6.6516 | 145a | 1.3473 | 8.01 |
40 singlet∆E (eV): 6.15Osc. strength : 1.79E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 126a | -8.9413 | 134a | -1.7588 | 5.92 |
| 127a | -8.5860 | 134a | -1.7588 | 2.04 |
| 130a | -6.8485 | 138a | -0.2299 | 1.91 |
| 130a | -6.8485 | 139a | -0.0399 | 2.45 |
| 130a | -6.8485 | 141a | 0.5096 | 2.92 |
| 130a | -6.8485 | 142a | 0.7315 | 12.78 |
| 130a | -6.8485 | 143a | 0.9882 | 28.46 |
| 130a | -6.8485 | 144a | 1.1244 | 7.29 |
| 130a | -6.8485 | 145a | 1.3473 | 2.24 |
| 131a | -6.6516 | 142a | 0.7315 | 1.02 |
TRIPLET
1 triplet∆E (eV): 2.63Osc. strength : 1.50E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 132a | -6.4931 | 133a | -2.6908 | 95.02 |
2 triplet∆E (eV): 2.74Osc. strength : 2.00E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 129a | -7.6853 | 133a | -2.6908 | 2.13 |
| 131a | -6.6516 | 133a | -2.6908 | 92.49 |
3 triplet∆E (eV): 3.05Osc. strength : 1.06E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 130a | -6.8485 | 133a | -2.6908 | 97.2 |
| 130a | -6.8485 | 136a | -0.6057 | 1.03 |
4 triplet∆E (eV): 3.34Osc. strength : 2.96E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 125a | -9.1207 | 133a | -2.6908 | 1.17 |
| 129a | -7.6853 | 133a | -2.6908 | 89.76 |
| 131a | -6.6516 | 133a | -2.6908 | 2.75 |
5 triplet∆E (eV): 3.66Osc. strength : 2.60E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 125a | -9.1207 | 133a | -2.6908 | 1.23 |
| 127a | -8.5860 | 133a | -2.6908 | 5.63 |
| 127a | -8.5860 | 134a | -1.7588 | 1 |
| 128a | -8.1627 | 133a | -2.6908 | 1.53 |
| 132a | -6.4931 | 133a | -2.6908 | 1.64 |
| 132a | -6.4931 | 134a | -1.7588 | 78.61 |
| 132a | -6.4931 | 135a | -0.8678 | 2.41 |
| 132a | -6.4931 | 138a | -0.2299 | 1.11 |
6 triplet∆E (eV): 3.83Osc. strength : 4.65E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 123a | -9.6676 | 133a | -2.6908 | 2.38 |
| 123a | -9.6676 | 134a | -1.7588 | 1.47 |
| 127a | -8.5860 | 133a | -2.6908 | 1.98 |
| 129a | -7.6853 | 134a | -1.7588 | 15.8 |
| 131a | -6.6516 | 133a | -2.6908 | 1.4 |
| 131a | -6.6516 | 134a | -1.7588 | 66.1 |
| 131a | -6.6516 | 135a | -0.8678 | 2.62 |
7 triplet∆E (eV): 3.93Osc. strength : 8.22E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 130a | -6.8485 | 135a | -0.8678 | 5.94 |
| 131a | -6.6516 | 134a | -1.7588 | 5.33 |
| 131a | -6.6516 | 135a | -0.8678 | 22 |
| 131a | -6.6516 | 138a | -0.2299 | 1.89 |
| 131a | -6.6516 | 139a | -0.0399 | 2.25 |
| 132a | -6.4931 | 135a | -0.8678 | 50.27 |
| 132a | -6.4931 | 138a | -0.2299 | 1.53 |
| 132a | -6.4931 | 139a | -0.0399 | 2.03 |
8 triplet∆E (eV): 3.96Osc. strength : 2.42E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 122a | -10.3768 | 134a | -1.7588 | 1.58 |
| 125a | -9.1207 | 133a | -2.6908 | 1.23 |
| 128a | -8.1627 | 133a | -2.6908 | 1.22 |
| 129a | -7.6853 | 133a | -2.6908 | 1.71 |
| 129a | -7.6853 | 134a | -1.7588 | 60.82 |
| 130a | -6.8485 | 134a | -1.7588 | 2.36 |
| 131a | -6.6516 | 134a | -1.7588 | 20.06 |
| 131a | -6.6516 | 135a | -0.8678 | 1.14 |
| 132a | -6.4931 | 135a | -0.8678 | 2.29 |
9 triplet∆E (eV): 4.03Osc. strength : 1.04E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 127a | -8.5860 | 133a | -2.6908 | 1.63 |
| 130a | -6.8485 | 136a | -0.6057 | 1.29 |
| 131a | -6.6516 | 135a | -0.8678 | 29.47 |
| 131a | -6.6516 | 138a | -0.2299 | 1.63 |
| 131a | -6.6516 | 139a | -0.0399 | 1.42 |
| 132a | -6.4931 | 135a | -0.8678 | 12.29 |
| 132a | -6.4931 | 136a | -0.6057 | 39.02 |
| 132a | -6.4931 | 138a | -0.2299 | 2.08 |
| 132a | -6.4931 | 140a | 0.2769 | 3.89 |
10 triplet∆E (eV): 4.11Osc. strength : 7.64E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 130a | -6.8485 | 134a | -1.7588 | 26.46 |
| 130a | -6.8485 | 135a | -0.8678 | 6.48 |
| 131a | -6.6516 | 135a | -0.8678 | 17.67 |
| 131a | -6.6516 | 136a | -0.6057 | 1.85 |
| 131a | -6.6516 | 138a | -0.2299 | 1.82 |
| 132a | -6.4931 | 134a | -1.7588 | 2.37 |
| 132a | -6.4931 | 135a | -0.8678 | 5.02 |
| 132a | -6.4931 | 136a | -0.6057 | 28.54 |
11 triplet∆E (eV): 4.12Osc. strength : 2.00E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 129a | -7.6853 | 134a | -1.7588 | 3.35 |
| 130a | -6.8485 | 134a | -1.7588 | 50.94 |
| 130a | -6.8485 | 135a | -0.8678 | 4.16 |
| 130a | -6.8485 | 136a | -0.6057 | 3.07 |
| 131a | -6.6516 | 135a | -0.8678 | 6.04 |
| 131a | -6.6516 | 136a | -0.6057 | 7.72 |
| 131a | -6.6516 | 138a | -0.2299 | 2 |
| 132a | -6.4931 | 135a | -0.8678 | 7.47 |
| 132a | -6.4931 | 136a | -0.6057 | 7.19 |
12 triplet∆E (eV): 4.20Osc. strength : 2.95E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 130a | -6.8485 | 134a | -1.7588 | 17.09 |
| 130a | -6.8485 | 135a | -0.8678 | 38.35 |
| 130a | -6.8485 | 136a | -0.6057 | 14.54 |
| 130a | -6.8485 | 139a | -0.0399 | 4.02 |
| 130a | -6.8485 | 140a | 0.2769 | 1.66 |
| 131a | -6.6516 | 135a | -0.8678 | 3.62 |
| 131a | -6.6516 | 136a | -0.6057 | 12.46 |
13 triplet∆E (eV): 4.25Osc. strength : 3.02E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 125a | -9.1207 | 133a | -2.6908 | 3.46 |
| 125a | -9.1207 | 134a | -1.7588 | 1.06 |
| 127a | -8.5860 | 133a | -2.6908 | 36.02 |
| 127a | -8.5860 | 134a | -1.7588 | 5.48 |
| 127a | -8.5860 | 138a | -0.2299 | 1.65 |
| 128a | -8.1627 | 133a | -2.6908 | 21.08 |
| 128a | -8.1627 | 134a | -1.7588 | 1.38 |
| 132a | -6.4931 | 133a | -2.6908 | 1.54 |
| 132a | -6.4931 | 134a | -1.7588 | 12.94 |
| 132a | -6.4931 | 135a | -0.8678 | 1.44 |
14 triplet∆E (eV): 4.33Osc. strength : 2.75E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 123a | -9.6676 | 133a | -2.6908 | 2.24 |
| 127a | -8.5860 | 133a | -2.6908 | 2.22 |
| 129a | -7.6853 | 134a | -1.7588 | 1.48 |
| 130a | -6.8485 | 135a | -0.8678 | 23.36 |
| 131a | -6.6516 | 135a | -0.8678 | 2.22 |
| 131a | -6.6516 | 136a | -0.6057 | 42.11 |
| 131a | -6.6516 | 138a | -0.2299 | 1.61 |
| 131a | -6.6516 | 139a | -0.0399 | 1.26 |
| 132a | -6.4931 | 135a | -0.8678 | 7.82 |
| 132a | -6.4931 | 136a | -0.6057 | 4.81 |
15 triplet∆E (eV): 4.42Osc. strength : 6.94E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 123a | -9.6676 | 133a | -2.6908 | 12.61 |
| 123a | -9.6676 | 134a | -1.7588 | 1.21 |
| 124a | -9.5292 | 133a | -2.6908 | 1.9 |
| 125a | -9.1207 | 133a | -2.6908 | 1.76 |
| 127a | -8.5860 | 133a | -2.6908 | 17.8 |
| 128a | -8.1627 | 133a | -2.6908 | 33.95 |
| 128a | -8.1627 | 137a | -0.4589 | 2.43 |
| 129a | -7.6853 | 134a | -1.7588 | 5.86 |
| 130a | -6.8485 | 137a | -0.4589 | 1.19 |
| 131a | -6.6516 | 134a | -1.7588 | 1.4 |
16 triplet∆E (eV): 4.48Osc. strength : 3.47E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 128a | -8.1627 | 137a | -0.4589 | 4.06 |
| 130a | -6.8485 | 135a | -0.8678 | 10.11 |
| 130a | -6.8485 | 136a | -0.6057 | 55.29 |
| 130a | -6.8485 | 138a | -0.2299 | 3.78 |
| 131a | -6.6516 | 136a | -0.6057 | 8.11 |
| 131a | -6.6516 | 137a | -0.4589 | 5.55 |
| 132a | -6.4931 | 136a | -0.6057 | 1.02 |
| 132a | -6.4931 | 137a | -0.4589 | 3.11 |
17 triplet∆E (eV): 4.53Osc. strength : 6.76E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 127a | -8.5860 | 133a | -2.6908 | 4.1 |
| 128a | -8.1627 | 133a | -2.6908 | 2.9 |
| 128a | -8.1627 | 136a | -0.6057 | 1.93 |
| 128a | -8.1627 | 137a | -0.4589 | 13.02 |
| 130a | -6.8485 | 136a | -0.6057 | 8.59 |
| 130a | -6.8485 | 137a | -0.4589 | 8.08 |
| 131a | -6.6516 | 136a | -0.6057 | 2.48 |
| 131a | -6.6516 | 137a | -0.4589 | 22.94 |
| 131a | -6.6516 | 139a | -0.0399 | 1.01 |
| 132a | -6.4931 | 137a | -0.4589 | 19.75 |
18 triplet∆E (eV): 4.74Osc. strength : 9.47E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 128a | -8.1627 | 133a | -2.6908 | 2.48 |
| 128a | -8.1627 | 137a | -0.4589 | 2.21 |
| 130a | -6.8485 | 141a | 0.5096 | 1.52 |
| 131a | -6.6516 | 137a | -0.4589 | 23.04 |
| 132a | -6.4931 | 137a | -0.4589 | 36.38 |
| 132a | -6.4931 | 138a | -0.2299 | 7.96 |
| 132a | -6.4931 | 141a | 0.5096 | 11.78 |
| 132a | -6.4931 | 143a | 0.9882 | 2.64 |
| 132a | -6.4931 | 144a | 1.1244 | 1.15 |
19 triplet∆E (eV): 4.76Osc. strength : 4.81E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 122a | -10.3768 | 133a | -2.6908 | 4.86 |
| 122a | -10.3768 | 134a | -1.7588 | 2.59 |
| 123a | -9.6676 | 133a | -2.6908 | 16.55 |
| 124a | -9.5292 | 133a | -2.6908 | 2.62 |
| 125a | -9.1207 | 133a | -2.6908 | 14.21 |
| 125a | -9.1207 | 134a | -1.7588 | 1.8 |
| 125a | -9.1207 | 138a | -0.2299 | 1.21 |
| 126a | -8.9413 | 133a | -2.6908 | 4.19 |
| 127a | -8.5860 | 133a | -2.6908 | 5.81 |
| 127a | -8.5860 | 134a | -1.7588 | 1.33 |
20 triplet∆E (eV): 4.80Osc. strength : 1.10E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 128a | -8.1627 | 137a | -0.4589 | 1.9 |
| 130a | -6.8485 | 137a | -0.4589 | 11.47 |
| 130a | -6.8485 | 138a | -0.2299 | 1.14 |
| 130a | -6.8485 | 139a | -0.0399 | 8.06 |
| 130a | -6.8485 | 141a | 0.5096 | 44.99 |
| 131a | -6.6516 | 136a | -0.6057 | 1.32 |
| 131a | -6.6516 | 143a | 0.9882 | 5.03 |
| 132a | -6.4931 | 137a | -0.4589 | 6.35 |
| 132a | -6.4931 | 138a | -0.2299 | 3.65 |
| 132a | -6.4931 | 142a | 0.7315 | 1.8 |
21 triplet∆E (eV): 4.92Osc. strength : 9.33E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 123a | -9.6676 | 133a | -2.6908 | 12.02 |
| 123a | -9.6676 | 134a | -1.7588 | 1.35 |
| 124a | -9.5292 | 133a | -2.6908 | 2.86 |
| 125a | -9.1207 | 133a | -2.6908 | 7.97 |
| 127a | -8.5860 | 134a | -1.7588 | 3.51 |
| 128a | -8.1627 | 133a | -2.6908 | 20.77 |
| 130a | -6.8485 | 141a | 0.5096 | 1.7 |
| 131a | -6.6516 | 138a | -0.2299 | 1.56 |
| 132a | -6.4931 | 137a | -0.4589 | 2.56 |
| 132a | -6.4931 | 138a | -0.2299 | 21.92 |
22 triplet∆E (eV): 4.94Osc. strength : 4.44E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 125a | -9.1207 | 133a | -2.6908 | 8.18 |
| 128a | -8.1627 | 133a | -2.6908 | 2.95 |
| 128a | -8.1627 | 137a | -0.4589 | 4.65 |
| 130a | -6.8485 | 137a | -0.4589 | 6.78 |
| 130a | -6.8485 | 139a | -0.0399 | 1.36 |
| 130a | -6.8485 | 141a | 0.5096 | 4.87 |
| 131a | -6.6516 | 136a | -0.6057 | 1.97 |
| 131a | -6.6516 | 137a | -0.4589 | 8.24 |
| 131a | -6.6516 | 139a | -0.0399 | 2.71 |
| 131a | -6.6516 | 140a | 0.2769 | 1.7 |
Warning: Σc2i < 50 %
23 triplet∆E (eV): 4.98Osc. strength : 2.99E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 123a | -9.6676 | 133a | -2.6908 | 5.01 |
| 124a | -9.5292 | 133a | -2.6908 | 1.28 |
| 125a | -9.1207 | 133a | -2.6908 | 6.69 |
| 127a | -8.5860 | 134a | -1.7588 | 2.35 |
| 128a | -8.1627 | 133a | -2.6908 | 7.32 |
| 128a | -8.1627 | 137a | -0.4589 | 1.57 |
| 130a | -6.8485 | 137a | -0.4589 | 1.11 |
| 131a | -6.6516 | 137a | -0.4589 | 4.5 |
| 131a | -6.6516 | 141a | 0.5096 | 3.39 |
| 131a | -6.6516 | 143a | 0.9882 | 1.88 |
Warning: Σc2i < 50 %
24 triplet∆E (eV): 5.03Osc. strength : 2.40E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 125a | -9.1207 | 133a | -2.6908 | 2.47 |
| 126a | -8.9413 | 133a | -2.6908 | 1.58 |
| 130a | -6.8485 | 137a | -0.4589 | 1.08 |
| 130a | -6.8485 | 138a | -0.2299 | 4.28 |
| 130a | -6.8485 | 140a | 0.2769 | 4.48 |
| 130a | -6.8485 | 143a | 0.9882 | 1.22 |
| 131a | -6.6516 | 135a | -0.8678 | 1.33 |
| 131a | -6.6516 | 136a | -0.6057 | 6.76 |
| 131a | -6.6516 | 138a | -0.2299 | 24.19 |
| 131a | -6.6516 | 140a | 0.2769 | 27.98 |
25 triplet∆E (eV): 5.13Osc. strength : 3.72E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 126a | -8.9413 | 133a | -2.6908 | 2.98 |
| 128a | -8.1627 | 137a | -0.4589 | 1.76 |
| 130a | -6.8485 | 138a | -0.2299 | 1.31 |
| 130a | -6.8485 | 139a | -0.0399 | 1.46 |
| 131a | -6.6516 | 135a | -0.8678 | 3.18 |
| 131a | -6.6516 | 138a | -0.2299 | 9.46 |
| 131a | -6.6516 | 139a | -0.0399 | 15.84 |
| 131a | -6.6516 | 141a | 0.5096 | 8.67 |
| 132a | -6.4931 | 137a | -0.4589 | 5.17 |
| 132a | -6.4931 | 139a | -0.0399 | 16.32 |
26 triplet∆E (eV): 5.17Osc. strength : 2.95E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 123a | -9.6676 | 133a | -2.6908 | 1.02 |
| 126a | -8.9413 | 133a | -2.6908 | 6.13 |
| 128a | -8.1627 | 134a | -1.7588 | 2.77 |
| 128a | -8.1627 | 137a | -0.4589 | 6.35 |
| 130a | -6.8485 | 136a | -0.6057 | 1.03 |
| 130a | -6.8485 | 138a | -0.2299 | 3.29 |
| 130a | -6.8485 | 140a | 0.2769 | 1.71 |
| 130a | -6.8485 | 141a | 0.5096 | 1 |
| 131a | -6.6516 | 137a | -0.4589 | 3.52 |
| 131a | -6.6516 | 138a | -0.2299 | 11.39 |
Warning: Σc2i < 50 %
27 triplet∆E (eV): 5.20Osc. strength : 1.74E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 125a | -9.1207 | 133a | -2.6908 | 5.4 |
| 126a | -8.9413 | 133a | -2.6908 | 69.31 |
| 126a | -8.9413 | 134a | -1.7588 | 4.14 |
| 128a | -8.1627 | 137a | -0.4589 | 1.38 |
| 131a | -6.6516 | 139a | -0.0399 | 2.73 |
| 131a | -6.6516 | 140a | 0.2769 | 2.49 |
| 132a | -6.4931 | 137a | -0.4589 | 1.31 |
| 132a | -6.4931 | 138a | -0.2299 | 1.43 |
28 triplet∆E (eV): 5.21Osc. strength : 1.31E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 126a | -8.9413 | 133a | -2.6908 | 3.46 |
| 130a | -6.8485 | 136a | -0.6057 | 5.26 |
| 130a | -6.8485 | 137a | -0.4589 | 13.66 |
| 130a | -6.8485 | 138a | -0.2299 | 10.3 |
| 130a | -6.8485 | 140a | 0.2769 | 10.64 |
| 131a | -6.6516 | 135a | -0.8678 | 1.23 |
| 131a | -6.6516 | 138a | -0.2299 | 2.27 |
| 131a | -6.6516 | 139a | -0.0399 | 10.39 |
| 131a | -6.6516 | 141a | 0.5096 | 2.54 |
| 132a | -6.4931 | 138a | -0.2299 | 1.64 |
29 triplet∆E (eV): 5.30Osc. strength : 2.51E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 128a | -8.1627 | 134a | -1.7588 | 1.49 |
| 128a | -8.1627 | 137a | -0.4589 | 2.8 |
| 130a | -6.8485 | 137a | -0.4589 | 3.77 |
| 130a | -6.8485 | 138a | -0.2299 | 28.59 |
| 130a | -6.8485 | 139a | -0.0399 | 1.68 |
| 130a | -6.8485 | 140a | 0.2769 | 16.59 |
| 131a | -6.6516 | 137a | -0.4589 | 3.44 |
| 131a | -6.6516 | 139a | -0.0399 | 7.6 |
| 131a | -6.6516 | 140a | 0.2769 | 10.6 |
| 131a | -6.6516 | 141a | 0.5096 | 7.74 |
30 triplet∆E (eV): 5.33Osc. strength : 1.73E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 123a | -9.6676 | 133a | -2.6908 | 1.17 |
| 123a | -9.6676 | 134a | -1.7588 | 1.07 |
| 125a | -9.1207 | 133a | -2.6908 | 4.85 |
| 130a | -6.8485 | 137a | -0.4589 | 15.87 |
| 130a | -6.8485 | 141a | 0.5096 | 3.83 |
| 130a | -6.8485 | 143a | 0.9882 | 1.29 |
| 131a | -6.6516 | 136a | -0.6057 | 1.46 |
| 131a | -6.6516 | 138a | -0.2299 | 4.33 |
| 131a | -6.6516 | 140a | 0.2769 | 14.35 |
| 131a | -6.6516 | 142a | 0.7315 | 1.79 |
31 triplet∆E (eV): 5.37Osc. strength : 1.46E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 122a | -10.3768 | 133a | -2.6908 | 1.98 |
| 123a | -9.6676 | 133a | -2.6908 | 5.26 |
| 123a | -9.6676 | 134a | -1.7588 | 1.59 |
| 125a | -9.1207 | 133a | -2.6908 | 4.76 |
| 125a | -9.1207 | 134a | -1.7588 | 1.63 |
| 126a | -8.9413 | 133a | -2.6908 | 1.29 |
| 127a | -8.5860 | 133a | -2.6908 | 2.15 |
| 127a | -8.5860 | 134a | -1.7588 | 3.13 |
| 129a | -7.6853 | 135a | -0.8678 | 11.43 |
| 129a | -7.6853 | 138a | -0.2299 | 4.44 |
Warning: Σc2i < 50 %
32 triplet∆E (eV): 5.39Osc. strength : 2.11E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 122a | -10.3768 | 133a | -2.6908 | 3.28 |
| 123a | -9.6676 | 133a | -2.6908 | 6.44 |
| 123a | -9.6676 | 134a | -1.7588 | 2.83 |
| 125a | -9.1207 | 133a | -2.6908 | 6.87 |
| 125a | -9.1207 | 134a | -1.7588 | 2.42 |
| 127a | -8.5860 | 133a | -2.6908 | 3.62 |
| 127a | -8.5860 | 134a | -1.7588 | 3.33 |
| 129a | -7.6853 | 135a | -0.8678 | 8.03 |
| 129a | -7.6853 | 136a | -0.6057 | 1.09 |
| 129a | -7.6853 | 138a | -0.2299 | 5.88 |
Warning: Σc2i < 50 %
33 triplet∆E (eV): 5.42Osc. strength : 1.95E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 122a | -10.3768 | 133a | -2.6908 | 1.94 |
| 125a | -9.1207 | 133a | -2.6908 | 1.21 |
| 125a | -9.1207 | 134a | -1.7588 | 1.9 |
| 125a | -9.1207 | 135a | -0.8678 | 1.01 |
| 127a | -8.5860 | 133a | -2.6908 | 1.2 |
| 127a | -8.5860 | 134a | -1.7588 | 4.76 |
| 127a | -8.5860 | 135a | -0.8678 | 1.37 |
| 127a | -8.5860 | 139a | -0.0399 | 1.46 |
| 129a | -7.6853 | 135a | -0.8678 | 5.74 |
| 129a | -7.6853 | 136a | -0.6057 | 2.49 |
Warning: Σc2i < 50 %
34 triplet∆E (eV): 5.48Osc. strength : 2.73E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 123a | -9.6676 | 134a | -1.7588 | 1.01 |
| 125a | -9.1207 | 133a | -2.6908 | 4.58 |
| 125a | -9.1207 | 134a | -1.7588 | 2.75 |
| 127a | -8.5860 | 133a | -2.6908 | 2.64 |
| 128a | -8.1627 | 134a | -1.7588 | 28.36 |
| 129a | -7.6853 | 135a | -0.8678 | 10.46 |
| 129a | -7.6853 | 139a | -0.0399 | 4.83 |
| 130a | -6.8485 | 137a | -0.4589 | 1.94 |
| 130a | -6.8485 | 141a | 0.5096 | 5.72 |
| 131a | -6.6516 | 139a | -0.0399 | 1.09 |
35 triplet∆E (eV): 5.51Osc. strength : 5.06E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 125a | -9.1207 | 133a | -2.6908 | 1.83 |
| 127a | -8.5860 | 134a | -1.7588 | 1.98 |
| 129a | -7.6853 | 135a | -0.8678 | 3.68 |
| 129a | -7.6853 | 139a | -0.0399 | 1.72 |
| 130a | -6.8485 | 137a | -0.4589 | 2.19 |
| 130a | -6.8485 | 138a | -0.2299 | 2.58 |
| 130a | -6.8485 | 139a | -0.0399 | 6.16 |
| 130a | -6.8485 | 140a | 0.2769 | 10.96 |
| 130a | -6.8485 | 141a | 0.5096 | 6.42 |
| 130a | -6.8485 | 143a | 0.9882 | 3.53 |
Warning: Σc2i < 50 %
36 triplet∆E (eV): 5.53Osc. strength : 3.57E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 123a | -9.6676 | 134a | -1.7588 | 2.45 |
| 128a | -8.1627 | 134a | -1.7588 | 5.63 |
| 128a | -8.1627 | 137a | -0.4589 | 8.95 |
| 129a | -7.6853 | 135a | -0.8678 | 6.54 |
| 129a | -7.6853 | 139a | -0.0399 | 2.85 |
| 130a | -6.8485 | 137a | -0.4589 | 1.06 |
| 130a | -6.8485 | 138a | -0.2299 | 3.08 |
| 130a | -6.8485 | 140a | 0.2769 | 5.33 |
| 131a | -6.6516 | 137a | -0.4589 | 2.5 |
| 131a | -6.6516 | 138a | -0.2299 | 6.05 |
Warning: Σc2i < 50 %
37 triplet∆E (eV): 5.54Osc. strength : 5.77E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 123a | -9.6676 | 133a | -2.6908 | 1.81 |
| 123a | -9.6676 | 134a | -1.7588 | 3.57 |
| 124a | -9.5292 | 133a | -2.6908 | 1.07 |
| 128a | -8.1627 | 134a | -1.7588 | 33.86 |
| 129a | -7.6853 | 135a | -0.8678 | 1.61 |
| 129a | -7.6853 | 139a | -0.0399 | 1.43 |
| 130a | -6.8485 | 141a | 0.5096 | 2.19 |
| 131a | -6.6516 | 137a | -0.4589 | 2.79 |
| 131a | -6.6516 | 138a | -0.2299 | 2.23 |
| 131a | -6.6516 | 140a | 0.2769 | 2.65 |
38 triplet∆E (eV): 5.56Osc. strength : 8.43E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 125a | -9.1207 | 133a | -2.6908 | 3.57 |
| 127a | -8.5860 | 134a | -1.7588 | 5.1 |
| 129a | -7.6853 | 135a | -0.8678 | 2.46 |
| 130a | -6.8485 | 137a | -0.4589 | 1.13 |
| 130a | -6.8485 | 139a | -0.0399 | 6.78 |
| 130a | -6.8485 | 140a | 0.2769 | 5.81 |
| 130a | -6.8485 | 141a | 0.5096 | 1.71 |
| 130a | -6.8485 | 143a | 0.9882 | 2.77 |
| 131a | -6.6516 | 138a | -0.2299 | 1.7 |
| 131a | -6.6516 | 139a | -0.0399 | 1.95 |
Warning: Σc2i < 50 %
39 triplet∆E (eV): 5.66Osc. strength : 4.24E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 123a | -9.6676 | 133a | -2.6908 | 1.6 |
| 124a | -9.5292 | 133a | -2.6908 | 1.83 |
| 125a | -9.1207 | 133a | -2.6908 | 1.86 |
| 127a | -8.5860 | 134a | -1.7588 | 7.15 |
| 130a | -6.8485 | 138a | -0.2299 | 15.11 |
| 130a | -6.8485 | 139a | -0.0399 | 11.54 |
| 130a | -6.8485 | 140a | 0.2769 | 24.24 |
| 130a | -6.8485 | 142a | 0.7315 | 1.1 |
| 131a | -6.6516 | 140a | 0.2769 | 1.07 |
| 131a | -6.6516 | 141a | 0.5096 | 1.97 |
40 triplet∆E (eV): 5.68Osc. strength : 1.79E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 123a | -9.6676 | 133a | -2.6908 | 6.08 |
| 123a | -9.6676 | 134a | -1.7588 | 6.58 |
| 124a | -9.5292 | 133a | -2.6908 | 3.79 |
| 125a | -9.1207 | 133a | -2.6908 | 5.14 |
| 127a | -8.5860 | 133a | -2.6908 | 2.06 |
| 127a | -8.5860 | 134a | -1.7588 | 21.85 |
| 129a | -7.6853 | 136a | -0.6057 | 2.56 |
| 129a | -7.6853 | 138a | -0.2299 | 2.53 |
| 129a | -7.6853 | 139a | -0.0399 | 1.28 |
| 130a | -6.8485 | 138a | -0.2299 | 6.06 |
Final results
| Total Energy | -20346.70780209 | Eh |
| Final Single Point Energy | -20346.64732762 | |
| CPCM Dielectric | -0.09013856 | Eh |
| Nuclear Repulsion | 4782.42163792 | Eh |
Report data
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