GENERAL INFO
| Title: | /Testing_functionals_for_UV 1_PBE_Open_UV |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/321376 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Dietrich, Fabian |
| Formula: | C18H12O3 |
| Calculation type: | Single point |
| Method: | DFT ( PBE ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.396633 |
| C1 | C6 | 1.392814 |
| C1 | H22 | 1.090281 |
| C2 | H23 | 1.090229 |
| C2 | C3 | 1.399189 |
| C3 | C4 | 1.391147 |
| C3 | H24 | 1.090449 |
| C4 | H25 | 1.089543 |
| C4 | C5 | 1.410197 |
| C5 | C7 | 1.456368 |
| C5 | C6 | 1.409805 |
| C6 | H26 | 1.091239 |
| C7 | H27 | 1.095404 |
| C7 | C8 | 1.361364 |
| C8 | C11 | 1.461507 |
| C8 | C9 | 1.487358 |
| C9 | O13 | 1.204052 |
| C9 | O10 | 1.398229 |
| O10 | C12 | 1.402869 |
| C11 | C15 | 1.369354 |
| C11 | C12 | 1.486244 |
| C12 | O14 | 1.206658 |
| C15 | C16 | 1.447427 |
| C15 | H28 | 1.093044 |
| C16 | C17 | 1.417444 |
| C16 | C21 | 1.413933 |
| C17 | C18 | 1.389299 |
| C17 | H29 | 1.091828 |
| C18 | C19 | 1.397801 |
| C18 | H30 | 1.090242 |
| C19 | H31 | 1.090539 |
| C19 | C20 | 1.398597 |
| C20 | C21 | 1.391016 |
| C20 | H32 | 1.090471 |
| C21 | H33 | 1.086865 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -918.05455237 | Eh |
| Nuclear Repulsion | 1477.80649843 | Eh |
| Electronic Energy | -2395.86105079 | Eh |
| One Electron Energy | -4181.48996491 | Eh |
| Two Electron Energy | 1785.62891412 | Eh |
| Potential Energy | -1832.01104144 | Eh |
| Kinetic Energy | 913.95648907 | Eh |
| Virial Ratio | 2.00448387 | |
| Dispersion correction | -0.044615190 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.25604 | 12.00179 | -2.25425 |
| y | -11.52855 | 9.87545 | -1.65310 |
| z | 1.61756 | -1.32914 | 0.28842 |
| μ [Debye] | 7.14311 |
Frontier orbitals
All
Homo/Lumo range:
TDHF / TDDFT
| Root | Spin | Total energy (au) | ∆E (eV) | ∆E (cm-1) | nm | osc. strength | Transition dipole moment | |||
|---|---|---|---|---|---|---|---|---|---|---|
| x | y | z | Total | |||||||
| GS | Singlet | -33.738361 | 0.00 | 0 | 0.0000 | |||||
| 1 | singlet | -33.636168 | 2.78 | 22429 | 445.862 | 8.86E-02 | -8.05E-01 | 7.95E-01 | -1.39E-01 | 1.14 |
| 2 | singlet | -33.630838 | 2.93 | 23599 | 423.757 | 3.41E-01 | 1.29 | -1.74 | 2.64E-01 | 2.18 |
| 3 | singlet | -33.620013 | 3.22 | 25974 | 385.000 | 4.70E-02 | -7.54E-01 | 1.61E-01 | 4.04E-03 | 7.71E-01 |
| 4 | singlet | -33.617813 | 3.28 | 26457 | 377.972 | 4.20E-03 | 1.07E-01 | -1.70E-01 | 1.07E-01 | 2.28E-01 |
| 5 | singlet | -33.614825 | 3.36 | 27113 | 368.830 | 4.90E-02 | -5.53E-01 | 5.32E-01 | 7.16E-02 | 7.71E-01 |
| 6 | singlet | -33.611456 | 3.45 | 27852 | 359.038 | 1.98E-02 | 4.01E-01 | -2.66E-01 | 4.51E-02 | 4.83E-01 |
| 7 | singlet | -33.600054 | 3.76 | 30355 | 329.440 | 8.88E-03 | -2.57E-01 | 1.72E-01 | -1.05E-02 | 3.10E-01 |
| 8 | singlet | -33.590749 | 4.02 | 32397 | 308.673 | 1.54E-02 | 6.79E-02 | 3.90E-01 | 4.81E-03 | 3.96E-01 |
| 9 | singlet | -33.589583 | 4.05 | 32653 | 306.255 | 1.16E-01 | -8.28E-01 | -6.90E-01 | 1.02E-01 | 1.08 |
| 10 | singlet | -33.587915 | 4.09 | 33019 | 302.859 | 2.53E-01 | 6.05E-01 | 1.46 | -1.08E-01 | 1.59 |
| 11 | singlet | -33.581350 | 4.27 | 34460 | 290.195 | 4.68E-02 | -6.27E-01 | -1.80E-01 | -1.43E-01 | 6.68E-01 |
| 12 | singlet | -33.578918 | 4.34 | 34994 | 285.769 | 5.26E-02 | -6.84E-01 | 1.10E-01 | 1.23E-01 | 7.04E-01 |
| 13 | singlet | -33.577866 | 4.37 | 35225 | 283.896 | 6.02E-02 | -6.51E-01 | 3.71E-01 | -1.46E-02 | 7.50E-01 |
| 14 | singlet | -33.576861 | 4.39 | 35445 | 282.130 | 1.90E-02 | -9.00E-02 | 4.02E-01 | 8.11E-02 | 4.20E-01 |
| 15 | singlet | -33.576309 | 4.41 | 35566 | 281.168 | 4.90E-02 | 3.19E-01 | 5.70E-01 | -1.64E-01 | 6.73E-01 |
| 16 | singlet | -33.575112 | 4.44 | 35829 | 279.107 | 1.41E-02 | -6.56E-02 | -3.49E-01 | 5.76E-02 | 3.60E-01 |
| 17 | singlet | -33.566125 | 4.69 | 37801 | 264.543 | 4.68E-03 | 1.30E-01 | -1.46E-01 | -4.68E-02 | 2.02E-01 |
| 18 | singlet | -33.562978 | 4.77 | 38492 | 259.796 | 1.55E-02 | 7.22E-02 | 3.51E-01 | -6.15E-02 | 3.64E-01 |
| 19 | singlet | -33.562554 | 4.78 | 38585 | 259.170 | 1.23E-01 | -5.62E-01 | -8.59E-01 | 1.09E-02 | 1.02 |
| 20 | singlet | -33.559357 | 4.87 | 39287 | 254.541 | 1.07E-03 | 1.94E-02 | 8.92E-02 | 2.65E-02 | 9.50E-02 |
| 21 | singlet | -33.554846 | 4.99 | 40277 | 248.284 | 2.51E-03 | -2.13E-02 | 1.38E-01 | -2.92E-02 | 1.43E-01 |
| 22 | singlet | -33.553926 | 5.02 | 40479 | 247.046 | 2.04E-02 | 1.88E-01 | -3.55E-01 | 6.28E-02 | 4.07E-01 |
| 23 | singlet | -33.551361 | 5.09 | 41042 | 243.657 | 8.20E-02 | -5.94E-02 | -8.08E-01 | 3.80E-02 | 8.11E-01 |
| 24 | singlet | -33.549693 | 5.13 | 41408 | 241.503 | 5.84E-02 | 2.58E-01 | 6.29E-01 | -3.10E-02 | 6.81E-01 |
| 25 | singlet | -33.548137 | 5.18 | 41749 | 239.527 | 2.19E-02 | -4.12E-01 | -4.26E-02 | -2.94E-02 | 4.15E-01 |
| 26 | singlet | -33.546491 | 5.22 | 42110 | 237.473 | 1.11E-02 | 2.19E-02 | 2.94E-01 | 8.20E-03 | 2.95E-01 |
| 27 | singlet | -33.544185 | 5.28 | 42617 | 234.653 | 9.80E-04 | -2.13E-02 | -7.38E-02 | 4.08E-02 | 8.70E-02 |
| 28 | singlet | -33.543341 | 5.31 | 42802 | 233.637 | 3.66E-03 | 1.47E-01 | 7.97E-02 | -1.20E-02 | 1.67E-01 |
| 29 | singlet | -33.543238 | 5.31 | 42824 | 233.514 | 4.79E-03 | 4.02E-02 | -1.84E-01 | 3.67E-02 | 1.92E-01 |
| 30 | singlet | -33.540889 | 5.37 | 43340 | 230.736 | 7.88E-03 | 1.93E-01 | 4.90E-02 | -1.42E-01 | 2.44E-01 |
| 31 | singlet | -33.539638 | 5.41 | 43615 | 229.283 | 9.47E-03 | -1.96E-01 | -1.77E-01 | 3.93E-02 | 2.67E-01 |
| 32 | singlet | -33.538854 | 5.43 | 43787 | 228.382 | 5.80E-03 | 1.12E-02 | -2.07E-01 | 1.70E-02 | 2.08E-01 |
| 33 | singlet | -33.536550 | 5.49 | 44292 | 225.775 | 1.92E-03 | -9.73E-02 | -6.74E-02 | 1.58E-02 | 1.19E-01 |
| 34 | singlet | -33.534184 | 5.56 | 44812 | 223.159 | 1.92E-03 | 8.40E-02 | -4.51E-02 | -7.07E-02 | 1.18E-01 |
| 35 | singlet | -33.532726 | 5.60 | 45132 | 221.576 | 1.08E-01 | 4.25E-01 | 7.80E-01 | -4.30E-03 | 8.88E-01 |
| 36 | singlet | -33.531501 | 5.63 | 45400 | 220.265 | 5.82E-02 | -5.70E-01 | -3.02E-01 | 7.67E-02 | 6.50E-01 |
| 37 | singlet | -33.530961 | 5.64 | 45519 | 219.691 | 6.36E-02 | 6.13E-01 | 2.69E-01 | -1.07E-01 | 6.78E-01 |
| 38 | singlet | -33.527350 | 5.74 | 46311 | 215.932 | 2.28E-02 | -3.94E-01 | 2.17E-02 | 8.01E-02 | 4.03E-01 |
| 39 | singlet | -33.525669 | 5.79 | 46680 | 214.225 | 3.83E-03 | 6.67E-02 | 1.50E-01 | 8.92E-03 | 1.64E-01 |
| 40 | singlet | -33.525370 | 5.80 | 46746 | 213.924 | 2.19E-02 | 3.11E-01 | 2.36E-01 | -4.63E-02 | 3.93E-01 |
| 41 | singlet | -33.521042 | 5.91 | 47696 | 209.664 | 3.17E-03 | 5.93E-03 | 1.47E-01 | 6.42E-03 | 1.47E-01 |
| 42 | singlet | -33.520514 | 5.93 | 47812 | 209.155 | 3.50E-03 | -1.54E-02 | -1.48E-01 | -4.12E-02 | 1.55E-01 |
| 43 | singlet | -33.519666 | 5.95 | 47998 | 208.345 | 2.59E-03 | 5.02E-02 | -1.07E-01 | 6.10E-02 | 1.33E-01 |
| 44 | singlet | -33.517413 | 6.01 | 48492 | 206.220 | 1.49E-02 | 2.93E-01 | -5.90E-02 | 1.09E-01 | 3.18E-01 |
| 45 | singlet | -33.516798 | 6.03 | 48627 | 205.647 | 3.76E-03 | -3.13E-03 | -1.48E-01 | -5.85E-02 | 1.59E-01 |
| 46 | singlet | -33.516691 | 6.03 | 48651 | 205.548 | 7.98E-03 | 2.12E-01 | 5.22E-02 | -7.94E-02 | 2.32E-01 |
| 47 | singlet | -33.516138 | 6.05 | 48772 | 205.037 | 2.14E-02 | 3.26E-01 | -1.92E-01 | -2.27E-02 | 3.80E-01 |
| 48 | singlet | -33.514754 | 6.08 | 49076 | 203.768 | 3.14E-03 | -1.36E-01 | -4.66E-02 | 1.63E-02 | 1.45E-01 |
| 49 | singlet | -33.514616 | 6.09 | 49106 | 203.643 | 5.28E-04 | -5.43E-02 | -1.73E-02 | -1.71E-02 | 5.95E-02 |
| 50 | singlet | -33.513774 | 6.11 | 49291 | 202.879 | 3.79E-02 | 2.41E-02 | -4.98E-01 | 6.28E-02 | 5.03E-01 |
| 51 | singlet | -33.512969 | 6.13 | 49468 | 202.154 | 5.54E-03 | 8.73E-03 | -1.85E-01 | 5.03E-02 | 1.92E-01 |
| 52 | singlet | -33.509852 | 6.22 | 50152 | 199.396 | 3.97E-02 | -3.47E-01 | -3.70E-01 | -5.38E-02 | 5.10E-01 |
| 53 | singlet | -33.508676 | 6.25 | 50410 | 198.376 | 6.96E-03 | -6.61E-02 | -2.02E-01 | 6.55E-03 | 2.13E-01 |
| 54 | singlet | -33.508231 | 6.26 | 50508 | 197.992 | 3.19E-02 | -3.73E-01 | 2.60E-01 | -2.39E-02 | 4.56E-01 |
| 55 | singlet | -33.507108 | 6.29 | 50754 | 197.031 | 8.61E-02 | 6.27E-01 | -3.99E-01 | 7.56E-02 | 7.47E-01 |
| 56 | singlet | -33.503496 | 6.39 | 51547 | 194.001 | 9.67E-02 | 7.78E-01 | -1.04E-01 | 2.88E-02 | 7.86E-01 |
| 57 | singlet | -33.502677 | 6.41 | 51726 | 193.327 | 3.64E-02 | -1.03E-01 | -4.66E-01 | 6.44E-02 | 4.81E-01 |
| 58 | singlet | -33.496509 | 6.58 | 53080 | 188.396 | 6.62E-03 | 6.19E-03 | -1.80E-01 | -9.22E-02 | 2.02E-01 |
| 59 | singlet | -33.495703 | 6.60 | 53257 | 187.770 | 4.19E-02 | 3.23E-01 | 3.92E-01 | -2.16E-02 | 5.09E-01 |
| 60 | singlet | -33.495207 | 6.62 | 53366 | 187.387 | 1.63E-02 | 1.60E-01 | 2.68E-01 | -5.03E-02 | 3.17E-01 |
| 61 | singlet | -33.493880 | 6.65 | 53657 | 186.370 | 7.73E-02 | 1.58E-01 | -6.65E-01 | -8.27E-02 | 6.88E-01 |
| 62 | singlet | -33.492469 | 6.69 | 53967 | 185.300 | 6.94E-03 | -1.68E-01 | 9.37E-02 | -7.22E-02 | 2.05E-01 |
| 63 | singlet | -33.491492 | 6.72 | 54181 | 184.567 | 6.45E-03 | -1.81E-01 | -7.38E-02 | -2.86E-02 | 1.98E-01 |
| 64 | singlet | -33.490469 | 6.75 | 54406 | 183.805 | 1.76E-02 | 7.32E-02 | -2.82E-01 | 1.47E-01 | 3.26E-01 |
| 65 | singlet | -33.490384 | 6.75 | 54425 | 183.743 | 5.91E-03 | -8.21E-03 | -2.85E-02 | 1.86E-01 | 1.89E-01 |
| 66 | singlet | -33.488442 | 6.80 | 54851 | 182.314 | 2.88E-03 | -1.39E-02 | -1.11E-01 | 6.81E-02 | 1.31E-01 |
| 67 | singlet | -33.488156 | 6.81 | 54914 | 182.106 | 1.58E-03 | 2.75E-02 | -9.17E-02 | 1.74E-02 | 9.73E-02 |
| 68 | singlet | -33.486998 | 6.84 | 55168 | 181.268 | 1.12E-01 | 6.80E-01 | 2.66E-01 | -3.71E-01 | 8.19E-01 |
| 69 | singlet | -33.486055 | 6.87 | 55375 | 180.590 | 4.34E-02 | 5.20E-02 | 4.80E-01 | 1.57E-01 | 5.08E-01 |
| 70 | singlet | -33.485363 | 6.88 | 55526 | 180.096 | 1.25E-02 | 1.79E-01 | -1.91E-01 | -7.47E-02 | 2.72E-01 |
| 71 | singlet | -33.484843 | 6.90 | 55641 | 179.727 | 4.42E-05 | -4.85E-03 | 1.32E-02 | -7.91E-03 | 1.61E-02 |
| 72 | singlet | -33.484038 | 6.92 | 55817 | 179.158 | 3.30E-03 | 9.53E-03 | 1.34E-01 | -3.61E-02 | 1.39E-01 |
| 73 | singlet | -33.483870 | 6.92 | 55854 | 179.040 | 9.20E-03 | -1.90E-01 | 5.09E-02 | 1.23E-01 | 2.32E-01 |
| 74 | singlet | -33.483586 | 6.93 | 55916 | 178.840 | 1.82E-03 | -3.72E-02 | -9.23E-02 | -2.90E-02 | 1.03E-01 |
| 75 | singlet | -33.483308 | 6.94 | 55978 | 178.645 | 1.05E-02 | -2.13E-01 | 1.22E-01 | -4.27E-02 | 2.49E-01 |
| 76 | singlet | -33.480645 | 7.01 | 56562 | 176.799 | 1.51E-02 | -1.04E-01 | -3.15E-02 | 2.75E-01 | 2.96E-01 |
| 77 | singlet | -33.480250 | 7.02 | 56649 | 176.529 | 2.33E-01 | -4.18E-01 | 1.08 | 9.50E-02 | 1.16 |
| 78 | singlet | -33.479072 | 7.06 | 56907 | 175.727 | 4.95E-02 | -3.95E-01 | 3.06E-01 | 1.90E-01 | 5.35E-01 |
| 79 | singlet | -33.478915 | 7.06 | 56942 | 175.620 | 1.59E-02 | 9.47E-02 | -2.82E-01 | -5.61E-02 | 3.03E-01 |
| 80 | singlet | -33.477935 | 7.09 | 57157 | 174.959 | 5.51E-02 | 4.79E-01 | -2.82E-01 | -8.78E-02 | 5.63E-01 |
| 81 | singlet | -33.477235 | 7.11 | 57310 | 174.490 | 2.02E-02 | 1.30E-01 | 3.12E-01 | 4.26E-02 | 3.41E-01 |
| 82 | singlet | -33.476598 | 7.12 | 57450 | 174.065 | 2.47E-02 | 2.50E-01 | -2.80E-01 | 1.85E-02 | 3.76E-01 |
| 83 | singlet | -33.476443 | 7.13 | 57484 | 173.963 | 4.26E-03 | 1.05E-01 | 5.57E-02 | -1.01E-01 | 1.56E-01 |
| 84 | singlet | -33.476185 | 7.13 | 57541 | 173.791 | 1.38E-02 | -2.04E-01 | 1.58E-01 | 1.12E-01 | 2.81E-01 |
| 85 | singlet | -33.475594 | 7.15 | 57671 | 173.401 | 1.04E-03 | -6.78E-02 | 1.13E-02 | -3.51E-02 | 7.72E-02 |
| 86 | singlet | -33.475096 | 7.16 | 57780 | 173.073 | 2.37E-02 | 2.43E-01 | -2.60E-01 | -8.92E-02 | 3.67E-01 |
| 87 | singlet | -33.475002 | 7.17 | 57801 | 173.011 | 5.43E-03 | 9.39E-02 | 1.32E-01 | -6.84E-02 | 1.75E-01 |
| 88 | singlet | -33.473876 | 7.20 | 58048 | 172.274 | 3.40E-02 | -1.60E-02 | 4.33E-01 | 6.91E-02 | 4.39E-01 |
| 89 | singlet | -33.472679 | 7.23 | 58310 | 171.498 | 1.09E-01 | -4.95E-01 | 5.59E-01 | 2.42E-01 | 7.85E-01 |
| 90 | singlet | -33.472477 | 7.23 | 58355 | 171.367 | 9.50E-02 | -4.18E-01 | 5.76E-01 | 1.69E-01 | 7.32E-01 |
| 91 | singlet | -33.472042 | 7.25 | 58450 | 171.088 | 9.90E-03 | 1.51E-01 | 1.74E-01 | 4.89E-02 | 2.36E-01 |
| 92 | singlet | -33.471766 | 7.25 | 58511 | 170.911 | 1.23E-02 | 2.57E-01 | -5.04E-02 | -3.23E-02 | 2.63E-01 |
| 93 | singlet | -33.470772 | 7.28 | 58729 | 170.276 | 1.41E-01 | -6.76E-01 | -5.77E-01 | -4.03E-02 | 8.90E-01 |
| 94 | singlet | -33.470299 | 7.29 | 58833 | 169.975 | 9.07E-02 | -5.61E-01 | -4.31E-01 | 8.29E-02 | 7.12E-01 |
| 95 | singlet | -33.468578 | 7.34 | 59210 | 168.891 | 1.95E-02 | 2.84E-01 | -1.64E-01 | 2.69E-02 | 3.29E-01 |
| 96 | singlet | -33.468375 | 7.35 | 59255 | 168.764 | 4.55E-02 | 3.95E-01 | -3.07E-01 | 4.49E-02 | 5.03E-01 |
| 97 | singlet | -33.468113 | 7.35 | 59312 | 168.601 | 8.16E-03 | -9.85E-02 | -1.86E-01 | 2.75E-02 | 2.12E-01 |
| 98 | singlet | -33.466987 | 7.38 | 59560 | 167.901 | 5.16E-02 | 1.81E-01 | -4.93E-01 | -9.49E-02 | 5.34E-01 |
| 99 | singlet | -33.466738 | 7.39 | 59614 | 167.747 | 3.71E-02 | -3.06E-01 | -3.33E-01 | -2.20E-04 | 4.52E-01 |
| 100 | singlet | -33.465972 | 7.41 | 59782 | 167.275 | 2.99E-03 | -1.23E-01 | 3.59E-02 | 4.06E-03 | 1.28E-01 |
eV cm-1 nm
Bandwidth:
min X:
max X:
Dominant contributions
SINGLET
1 singlet∆E (eV): 2.78Osc. strength : 8.86E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 70a | -6.4654 | 72a | -3.6904 | 72.81 |
| 71a | -5.7700 | 72a | -3.6904 | 23.94 |
| 71a | -5.7700 | 73a | -2.8178 | 1.53 |
2 singlet∆E (eV): 2.93Osc. strength : 3.41E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 65a | -7.7235 | 72a | -3.6904 | 1.95 |
| 66a | -7.1013 | 72a | -3.6904 | 1.12 |
| 67a | -6.9437 | 72a | -3.6904 | 3.92 |
| 68a | -6.9190 | 72a | -3.6904 | 1.99 |
| 70a | -6.4654 | 72a | -3.6904 | 24.95 |
| 71a | -5.7700 | 72a | -3.6904 | 62.32 |
3 singlet∆E (eV): 3.22Osc. strength : 4.70E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 67a | -6.9437 | 72a | -3.6904 | 34.17 |
| 69a | -6.7735 | 72a | -3.6904 | 5.13 |
| 71a | -5.7700 | 72a | -3.6904 | 1.69 |
| 71a | -5.7700 | 73a | -2.8178 | 54.05 |
4 singlet∆E (eV): 3.28Osc. strength : 4.20E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 67a | -6.9437 | 72a | -3.6904 | 3.03 |
| 69a | -6.7735 | 72a | -3.6904 | 86.98 |
| 69a | -6.7735 | 73a | -2.8178 | 2.6 |
| 71a | -5.7700 | 73a | -2.8178 | 2.32 |
| 71a | -5.7700 | 75a | -1.6092 | 2.6 |
5 singlet∆E (eV): 3.36Osc. strength : 4.90E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 68a | -6.9190 | 72a | -3.6904 | 90.88 |
| 68a | -6.9190 | 73a | -2.8178 | 1.59 |
| 71a | -5.7700 | 72a | -3.6904 | 1.42 |
| 71a | -5.7700 | 74a | -1.7907 | 3.05 |
6 singlet∆E (eV): 3.45Osc. strength : 1.98E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 66a | -7.1013 | 72a | -3.6904 | 94.53 |
| 70a | -6.4654 | 73a | -2.8178 | 2.53 |
| 71a | -5.7700 | 73a | -2.8178 | 1.01 |
7 singlet∆E (eV): 3.76Osc. strength : 8.88E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 66a | -7.1013 | 72a | -3.6904 | 2.18 |
| 70a | -6.4654 | 73a | -2.8178 | 96.29 |
8 singlet∆E (eV): 4.02Osc. strength : 1.54E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 67a | -6.9437 | 72a | -3.6904 | 1.63 |
| 69a | -6.7735 | 73a | -2.8178 | 80.24 |
| 71a | -5.7700 | 73a | -2.8178 | 1.01 |
| 71a | -5.7700 | 74a | -1.7907 | 2.01 |
| 71a | -5.7700 | 75a | -1.6092 | 10.83 |
9 singlet∆E (eV): 4.05Osc. strength : 1.16E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 62a | -8.6943 | 72a | -3.6904 | 1.64 |
| 65a | -7.7235 | 72a | -3.6904 | 2.58 |
| 67a | -6.9437 | 72a | -3.6904 | 12.94 |
| 67a | -6.9437 | 73a | -2.8178 | 4.73 |
| 68a | -6.9190 | 73a | -2.8178 | 18.96 |
| 69a | -6.7735 | 73a | -2.8178 | 4.24 |
| 71a | -5.7700 | 73a | -2.8178 | 8.26 |
| 71a | -5.7700 | 74a | -1.7907 | 37.57 |
| 71a | -5.7700 | 75a | -1.6092 | 2.49 |
| 71a | -5.7700 | 76a | -1.3420 | 3.15 |
10 singlet∆E (eV): 4.09Osc. strength : 2.53E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 62a | -8.6943 | 72a | -3.6904 | 3.14 |
| 64a | -7.8761 | 72a | -3.6904 | 1.82 |
| 65a | -7.7235 | 72a | -3.6904 | 4.61 |
| 66a | -7.1013 | 73a | -2.8178 | 1.91 |
| 67a | -6.9437 | 72a | -3.6904 | 21.55 |
| 68a | -6.9190 | 73a | -2.8178 | 15.5 |
| 71a | -5.7700 | 72a | -3.6904 | 1.42 |
| 71a | -5.7700 | 73a | -2.8178 | 12.8 |
| 71a | -5.7700 | 74a | -1.7907 | 21.52 |
| 71a | -5.7700 | 75a | -1.6092 | 1.96 |
11 singlet∆E (eV): 4.27Osc. strength : 4.68E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 65a | -7.7235 | 72a | -3.6904 | 17.37 |
| 66a | -7.1013 | 73a | -2.8178 | 5.01 |
| 67a | -6.9437 | 72a | -3.6904 | 1.74 |
| 67a | -6.9437 | 73a | -2.8178 | 30.14 |
| 67a | -6.9437 | 74a | -1.7907 | 1.01 |
| 68a | -6.9190 | 73a | -2.8178 | 27.66 |
| 71a | -5.7700 | 73a | -2.8178 | 2.06 |
| 71a | -5.7700 | 74a | -1.7907 | 7.07 |
12 singlet∆E (eV): 4.34Osc. strength : 5.26E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 64a | -7.8761 | 72a | -3.6904 | 15.16 |
| 65a | -7.7235 | 72a | -3.6904 | 21.37 |
| 66a | -7.1013 | 73a | -2.8178 | 2.57 |
| 67a | -6.9437 | 72a | -3.6904 | 1.68 |
| 67a | -6.9437 | 73a | -2.8178 | 2.84 |
| 67a | -6.9437 | 74a | -1.7907 | 3.28 |
| 68a | -6.9190 | 72a | -3.6904 | 1.15 |
| 68a | -6.9190 | 73a | -2.8178 | 24.85 |
| 68a | -6.9190 | 76a | -1.3420 | 1.6 |
| 70a | -6.4654 | 74a | -1.7907 | 1.01 |
13 singlet∆E (eV): 4.37Osc. strength : 6.02E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 64a | -7.8761 | 72a | -3.6904 | 12.32 |
| 66a | -7.1013 | 73a | -2.8178 | 40.81 |
| 67a | -6.9437 | 73a | -2.8178 | 29.35 |
| 68a | -6.9190 | 73a | -2.8178 | 2.67 |
| 71a | -5.7700 | 74a | -1.7907 | 3.67 |
| 71a | -5.7700 | 76a | -1.3420 | 3.9 |
14 singlet∆E (eV): 4.39Osc. strength : 1.90E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 64a | -7.8761 | 72a | -3.6904 | 30.98 |
| 66a | -7.1013 | 73a | -2.8178 | 35.29 |
| 67a | -6.9437 | 73a | -2.8178 | 1.6 |
| 68a | -6.9190 | 73a | -2.8178 | 2.29 |
| 69a | -6.7735 | 73a | -2.8178 | 1.91 |
| 71a | -5.7700 | 74a | -1.7907 | 2.4 |
| 71a | -5.7700 | 75a | -1.6092 | 16.75 |
15 singlet∆E (eV): 4.41Osc. strength : 4.90E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 64a | -7.8761 | 72a | -3.6904 | 15.84 |
| 66a | -7.1013 | 73a | -2.8178 | 3.16 |
| 67a | -6.9437 | 72a | -3.6904 | 1.04 |
| 67a | -6.9437 | 75a | -1.6092 | 3.77 |
| 69a | -6.7735 | 72a | -3.6904 | 1.81 |
| 69a | -6.7735 | 73a | -2.8178 | 6.74 |
| 69a | -6.7735 | 76a | -1.3420 | 1.18 |
| 69a | -6.7735 | 77a | -1.0932 | 1.69 |
| 71a | -5.7700 | 75a | -1.6092 | 55.26 |
| 71a | -5.7700 | 76a | -1.3420 | 1.56 |
16 singlet∆E (eV): 4.44Osc. strength : 1.41E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 64a | -7.8761 | 72a | -3.6904 | 17.08 |
| 65a | -7.7235 | 72a | -3.6904 | 24.53 |
| 66a | -7.1013 | 73a | -2.8178 | 9.15 |
| 67a | -6.9437 | 73a | -2.8178 | 15.74 |
| 71a | -5.7700 | 74a | -1.7907 | 1.11 |
| 71a | -5.7700 | 75a | -1.6092 | 1.59 |
| 71a | -5.7700 | 77a | -1.0932 | 24.33 |
17 singlet∆E (eV): 4.69Osc. strength : 4.68E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 67a | -6.9437 | 74a | -1.7907 | 1.11 |
| 70a | -6.4654 | 74a | -1.7907 | 96.67 |
18 singlet∆E (eV): 4.77Osc. strength : 1.55E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 63a | -8.4388 | 72a | -3.6904 | 92.08 |
| 65a | -7.7235 | 73a | -2.8178 | 1.35 |
| 71a | -5.7700 | 76a | -1.3420 | 3.97 |
19 singlet∆E (eV): 4.78Osc. strength : 1.23E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 61a | -8.7329 | 72a | -3.6904 | 1.4 |
| 62a | -8.6943 | 72a | -3.6904 | 2.93 |
| 63a | -8.4388 | 72a | -3.6904 | 6.92 |
| 64a | -7.8761 | 73a | -2.8178 | 1.61 |
| 65a | -7.7235 | 73a | -2.8178 | 24.93 |
| 67a | -6.9437 | 72a | -3.6904 | 4.67 |
| 67a | -6.9437 | 73a | -2.8178 | 1.78 |
| 71a | -5.7700 | 73a | -2.8178 | 2.24 |
| 71a | -5.7700 | 76a | -1.3420 | 45.04 |
20 singlet∆E (eV): 4.87Osc. strength : 1.07E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 70a | -6.4654 | 75a | -1.6092 | 97.09 |
21 singlet∆E (eV): 4.99Osc. strength : 2.51E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 61a | -8.7329 | 72a | -3.6904 | 1.65 |
| 69a | -6.7735 | 74a | -1.7907 | 91.17 |
| 71a | -5.7700 | 77a | -1.0932 | 2.71 |
22 singlet∆E (eV): 5.02Osc. strength : 2.04E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 61a | -8.7329 | 72a | -3.6904 | 45.3 |
| 62a | -8.6943 | 72a | -3.6904 | 1.8 |
| 64a | -7.8761 | 73a | -2.8178 | 1.15 |
| 65a | -7.7235 | 72a | -3.6904 | 4.28 |
| 65a | -7.7235 | 73a | -2.8178 | 3.37 |
| 67a | -6.9437 | 73a | -2.8178 | 1.43 |
| 67a | -6.9437 | 74a | -1.7907 | 1.69 |
| 67a | -6.9437 | 76a | -1.3420 | 3.94 |
| 69a | -6.7735 | 74a | -1.7907 | 4.62 |
| 70a | -6.4654 | 76a | -1.3420 | 2.28 |
23 singlet∆E (eV): 5.09Osc. strength : 8.20E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 60a | -8.8584 | 72a | -3.6904 | 1.37 |
| 61a | -8.7329 | 72a | -3.6904 | 16.69 |
| 62a | -8.6943 | 72a | -3.6904 | 6.26 |
| 64a | -7.8761 | 72a | -3.6904 | 1.21 |
| 65a | -7.7235 | 72a | -3.6904 | 2.73 |
| 65a | -7.7235 | 73a | -2.8178 | 23.92 |
| 67a | -6.9437 | 72a | -3.6904 | 2.53 |
| 67a | -6.9437 | 74a | -1.7907 | 3.56 |
| 67a | -6.9437 | 76a | -1.3420 | 1.07 |
| 67a | -6.9437 | 77a | -1.0932 | 2.65 |
24 singlet∆E (eV): 5.13Osc. strength : 5.84E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 60a | -8.8584 | 72a | -3.6904 | 6.83 |
| 61a | -8.7329 | 72a | -3.6904 | 22.97 |
| 62a | -8.6943 | 72a | -3.6904 | 13.37 |
| 65a | -7.7235 | 73a | -2.8178 | 11.95 |
| 67a | -6.9437 | 72a | -3.6904 | 1.53 |
| 67a | -6.9437 | 76a | -1.3420 | 1.45 |
| 70a | -6.4654 | 76a | -1.3420 | 27.29 |
| 71a | -5.7700 | 76a | -1.3420 | 6.39 |
25 singlet∆E (eV): 5.18Osc. strength : 2.19E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 60a | -8.8584 | 72a | -3.6904 | 10.13 |
| 61a | -8.7329 | 72a | -3.6904 | 5.97 |
| 62a | -8.6943 | 72a | -3.6904 | 2.35 |
| 65a | -7.7235 | 72a | -3.6904 | 1.25 |
| 65a | -7.7235 | 73a | -2.8178 | 1.55 |
| 67a | -6.9437 | 76a | -1.3420 | 4.6 |
| 70a | -6.4654 | 76a | -1.3420 | 64.17 |
| 71a | -5.7700 | 76a | -1.3420 | 1.25 |
| 71a | -5.7700 | 77a | -1.0932 | 3.44 |
26 singlet∆E (eV): 5.22Osc. strength : 1.11E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 59a | -8.9269 | 72a | -3.6904 | 1.13 |
| 60a | -8.8584 | 72a | -3.6904 | 67.11 |
| 61a | -8.7329 | 72a | -3.6904 | 4.15 |
| 62a | -8.6943 | 72a | -3.6904 | 3.42 |
| 65a | -7.7235 | 72a | -3.6904 | 2.33 |
| 65a | -7.7235 | 73a | -2.8178 | 5.21 |
| 67a | -6.9437 | 76a | -1.3420 | 4.35 |
| 71a | -5.7700 | 76a | -1.3420 | 2.13 |
| 71a | -5.7700 | 77a | -1.0932 | 3.36 |
27 singlet∆E (eV): 5.28Osc. strength : 9.80E-04
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 59a | -8.9269 | 72a | -3.6904 | 96.52 |
28 singlet∆E (eV): 5.31Osc. strength : 3.66E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 66a | -7.1013 | 74a | -1.7907 | 74.88 |
| 67a | -6.9437 | 74a | -1.7907 | 1.23 |
| 67a | -6.9437 | 75a | -1.6092 | 1.32 |
| 68a | -6.9190 | 74a | -1.7907 | 3.23 |
| 68a | -6.9190 | 75a | -1.6092 | 16.68 |
29 singlet∆E (eV): 5.31Osc. strength : 4.79E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 66a | -7.1013 | 74a | -1.7907 | 16.29 |
| 67a | -6.9437 | 74a | -1.7907 | 3.22 |
| 67a | -6.9437 | 75a | -1.6092 | 2.16 |
| 68a | -6.9190 | 75a | -1.6092 | 76.63 |
30 singlet∆E (eV): 5.37Osc. strength : 7.88E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 65a | -7.7235 | 74a | -1.7907 | 3.21 |
| 66a | -7.1013 | 74a | -1.7907 | 5.02 |
| 67a | -6.9437 | 74a | -1.7907 | 56.2 |
| 68a | -6.9190 | 75a | -1.6092 | 1.05 |
| 68a | -6.9190 | 76a | -1.3420 | 20.51 |
| 69a | -6.7735 | 76a | -1.3420 | 1.37 |
| 70a | -6.4654 | 77a | -1.0932 | 5.49 |
31 singlet∆E (eV): 5.41Osc. strength : 9.47E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 67a | -6.9437 | 74a | -1.7907 | 2.87 |
| 67a | -6.9437 | 75a | -1.6092 | 3.5 |
| 68a | -6.9190 | 76a | -1.3420 | 1.84 |
| 70a | -6.4654 | 77a | -1.0932 | 85.58 |
32 singlet∆E (eV): 5.43Osc. strength : 5.80E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 66a | -7.1013 | 75a | -1.6092 | 3.33 |
| 67a | -6.9437 | 75a | -1.6092 | 35.83 |
| 67a | -6.9437 | 76a | -1.3420 | 2.05 |
| 68a | -6.9190 | 75a | -1.6092 | 1.37 |
| 69a | -6.7735 | 75a | -1.6092 | 1.86 |
| 69a | -6.7735 | 76a | -1.3420 | 49.34 |
| 70a | -6.4654 | 77a | -1.0932 | 3.66 |
33 singlet∆E (eV): 5.49Osc. strength : 1.92E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 66a | -7.1013 | 75a | -1.6092 | 77.3 |
| 67a | -6.9437 | 75a | -1.6092 | 3.01 |
| 69a | -6.7735 | 76a | -1.3420 | 15.43 |
| 69a | -6.7735 | 77a | -1.0932 | 3.14 |
34 singlet∆E (eV): 5.56Osc. strength : 1.92E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 64a | -7.8761 | 73a | -2.8178 | 1.18 |
| 65a | -7.7235 | 75a | -1.6092 | 1.98 |
| 66a | -7.1013 | 75a | -1.6092 | 16.61 |
| 67a | -6.9437 | 75a | -1.6092 | 25.9 |
| 67a | -6.9437 | 77a | -1.0932 | 1.32 |
| 68a | -6.9190 | 75a | -1.6092 | 1.09 |
| 69a | -6.7735 | 76a | -1.3420 | 14.38 |
| 69a | -6.7735 | 77a | -1.0932 | 32.37 |
35 singlet∆E (eV): 5.60Osc. strength : 1.08E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 54a | -10.1184 | 72a | -3.6904 | 1.08 |
| 58a | -9.4204 | 72a | -3.6904 | 1.61 |
| 60a | -8.8584 | 72a | -3.6904 | 2.08 |
| 62a | -8.6943 | 72a | -3.6904 | 10.59 |
| 62a | -8.6943 | 73a | -2.8178 | 6.23 |
| 63a | -8.4388 | 73a | -2.8178 | 1.5 |
| 64a | -7.8761 | 73a | -2.8178 | 41.16 |
| 64a | -7.8761 | 76a | -1.3420 | 3.89 |
| 65a | -7.7235 | 73a | -2.8178 | 6.85 |
| 67a | -6.9437 | 76a | -1.3420 | 3.44 |
36 singlet∆E (eV): 5.63Osc. strength : 5.82E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 56a | -9.7610 | 72a | -3.6904 | 3.6 |
| 58a | -9.4204 | 72a | -3.6904 | 2.5 |
| 60a | -8.8584 | 72a | -3.6904 | 3.36 |
| 62a | -8.6943 | 72a | -3.6904 | 15.89 |
| 63a | -8.4388 | 73a | -2.8178 | 49.81 |
| 64a | -7.8761 | 73a | -2.8178 | 6.8 |
| 65a | -7.7235 | 73a | -2.8178 | 2.28 |
| 67a | -6.9437 | 77a | -1.0932 | 7.05 |
37 singlet∆E (eV): 5.64Osc. strength : 6.36E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 56a | -9.7610 | 72a | -3.6904 | 3.42 |
| 58a | -9.4204 | 72a | -3.6904 | 2.19 |
| 60a | -8.8584 | 72a | -3.6904 | 2.1 |
| 62a | -8.6943 | 72a | -3.6904 | 13.5 |
| 62a | -8.6943 | 73a | -2.8178 | 1.7 |
| 63a | -8.4388 | 73a | -2.8178 | 47.96 |
| 64a | -7.8761 | 73a | -2.8178 | 13.56 |
| 64a | -7.8761 | 76a | -1.3420 | 1.24 |
| 67a | -6.9437 | 77a | -1.0932 | 4.58 |
38 singlet∆E (eV): 5.74Osc. strength : 2.28E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 58a | -9.4204 | 72a | -3.6904 | 1.57 |
| 65a | -7.7235 | 74a | -1.7907 | 6.28 |
| 67a | -6.9437 | 74a | -1.7907 | 1.57 |
| 67a | -6.9437 | 77a | -1.0932 | 3.75 |
| 68a | -6.9190 | 74a | -1.7907 | 3.27 |
| 68a | -6.9190 | 76a | -1.3420 | 31.46 |
| 68a | -6.9190 | 77a | -1.0932 | 48.04 |
39 singlet∆E (eV): 5.79Osc. strength : 3.83E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 66a | -7.1013 | 76a | -1.3420 | 94.4 |
| 68a | -6.9190 | 77a | -1.0932 | 2.59 |
40 singlet∆E (eV): 5.80Osc. strength : 2.19E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 58a | -9.4204 | 72a | -3.6904 | 88.84 |
| 62a | -8.6943 | 72a | -3.6904 | 2.22 |
41 singlet∆E (eV): 5.91Osc. strength : 3.17E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 57a | -9.6506 | 72a | -3.6904 | 2.38 |
| 61a | -8.7329 | 73a | -2.8178 | 16.12 |
| 62a | -8.6943 | 73a | -2.8178 | 9.92 |
| 65a | -7.7235 | 74a | -1.7907 | 25.31 |
| 65a | -7.7235 | 77a | -1.0932 | 1.17 |
| 66a | -7.1013 | 77a | -1.0932 | 1.56 |
| 67a | -6.9437 | 76a | -1.3420 | 25.31 |
| 68a | -6.9190 | 74a | -1.7907 | 2.54 |
| 68a | -6.9190 | 76a | -1.3420 | 1.35 |
| 68a | -6.9190 | 77a | -1.0932 | 7.7 |
42 singlet∆E (eV): 5.93Osc. strength : 3.50E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 61a | -8.7329 | 73a | -2.8178 | 51.19 |
| 65a | -7.7235 | 74a | -1.7907 | 27.09 |
| 67a | -6.9437 | 76a | -1.3420 | 1.39 |
| 68a | -6.9190 | 76a | -1.3420 | 4.28 |
| 68a | -6.9190 | 77a | -1.0932 | 11.78 |
43 singlet∆E (eV): 5.95Osc. strength : 2.59E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 57a | -9.6506 | 72a | -3.6904 | 4.43 |
| 61a | -8.7329 | 73a | -2.8178 | 28.38 |
| 62a | -8.6943 | 73a | -2.8178 | 13.05 |
| 65a | -7.7235 | 74a | -1.7907 | 9.69 |
| 65a | -7.7235 | 77a | -1.0932 | 1.57 |
| 66a | -7.1013 | 77a | -1.0932 | 6.69 |
| 67a | -6.9437 | 76a | -1.3420 | 15.43 |
| 67a | -6.9437 | 77a | -1.0932 | 4.48 |
| 68a | -6.9190 | 74a | -1.7907 | 1.5 |
| 68a | -6.9190 | 76a | -1.3420 | 2.9 |
44 singlet∆E (eV): 6.01Osc. strength : 1.49E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 57a | -9.6506 | 72a | -3.6904 | 42.51 |
| 60a | -8.8584 | 73a | -2.8178 | 10.43 |
| 62a | -8.6943 | 73a | -2.8178 | 26.72 |
| 65a | -7.7235 | 75a | -1.6092 | 1.4 |
| 66a | -7.1013 | 77a | -1.0932 | 11.29 |
| 68a | -6.9190 | 74a | -1.7907 | 1.25 |
45 singlet∆E (eV): 6.03Osc. strength : 3.76E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 56a | -9.7610 | 72a | -3.6904 | 1.79 |
| 57a | -9.6506 | 72a | -3.6904 | 17.75 |
| 60a | -8.8584 | 73a | -2.8178 | 3.01 |
| 62a | -8.6943 | 73a | -2.8178 | 2.35 |
| 65a | -7.7235 | 75a | -1.6092 | 14.32 |
| 65a | -7.7235 | 76a | -1.3420 | 2.69 |
| 66a | -7.1013 | 77a | -1.0932 | 31.79 |
| 67a | -6.9437 | 77a | -1.0932 | 13.96 |
| 68a | -6.9190 | 74a | -1.7907 | 2.03 |
| 69a | -6.7735 | 77a | -1.0932 | 3.67 |
46 singlet∆E (eV): 6.03Osc. strength : 7.98E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 57a | -9.6506 | 72a | -3.6904 | 8.14 |
| 65a | -7.7235 | 75a | -1.6092 | 40.72 |
| 66a | -7.1013 | 77a | -1.0932 | 20.32 |
| 67a | -6.9437 | 75a | -1.6092 | 1.76 |
| 68a | -6.9190 | 77a | -1.0932 | 1.09 |
| 69a | -6.7735 | 76a | -1.3420 | 2.1 |
| 69a | -6.7735 | 77a | -1.0932 | 17.19 |
| 71a | -5.7700 | 78a | 0.2254 | 2.74 |
47 singlet∆E (eV): 6.05Osc. strength : 2.14E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 57a | -9.6506 | 72a | -3.6904 | 1.07 |
| 64a | -7.8761 | 73a | -2.8178 | 1.38 |
| 64a | -7.8761 | 76a | -1.3420 | 1.45 |
| 65a | -7.7235 | 75a | -1.6092 | 4.04 |
| 66a | -7.1013 | 77a | -1.0932 | 1.48 |
| 69a | -6.7735 | 77a | -1.0932 | 1.29 |
| 71a | -5.7700 | 78a | 0.2254 | 74.81 |
| 71a | -5.7700 | 79a | 0.4117 | 10.34 |
48 singlet∆E (eV): 6.08Osc. strength : 3.14E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 60a | -8.8584 | 73a | -2.8178 | 9.11 |
| 64a | -7.8761 | 74a | -1.7907 | 82.16 |
| 65a | -7.7235 | 75a | -1.6092 | 1.42 |
| 66a | -7.1013 | 77a | -1.0932 | 3.17 |
49 singlet∆E (eV): 6.09Osc. strength : 5.28E-04
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 57a | -9.6506 | 72a | -3.6904 | 4.66 |
| 60a | -8.8584 | 73a | -2.8178 | 56.99 |
| 64a | -7.8761 | 74a | -1.7907 | 15.34 |
| 65a | -7.7235 | 75a | -1.6092 | 1.13 |
| 66a | -7.1013 | 77a | -1.0932 | 11.52 |
| 67a | -6.9437 | 76a | -1.3420 | 1.98 |
| 67a | -6.9437 | 77a | -1.0932 | 1.02 |
| 71a | -5.7700 | 78a | 0.2254 | 1.16 |
| 71a | -5.7700 | 79a | 0.4117 | 1.5 |
50 singlet∆E (eV): 6.11Osc. strength : 3.79E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 56a | -9.7610 | 72a | -3.6904 | 23.2 |
| 57a | -9.6506 | 72a | -3.6904 | 1.1 |
| 59a | -8.9269 | 73a | -2.8178 | 6.77 |
| 60a | -8.8584 | 73a | -2.8178 | 11.98 |
| 62a | -8.6943 | 73a | -2.8178 | 1.91 |
| 64a | -7.8761 | 74a | -1.7907 | 1.01 |
| 65a | -7.7235 | 75a | -1.6092 | 1.47 |
| 65a | -7.7235 | 76a | -1.3420 | 5.89 |
| 65a | -7.7235 | 77a | -1.0932 | 2.15 |
| 66a | -7.1013 | 77a | -1.0932 | 7.07 |
51 singlet∆E (eV): 6.13Osc. strength : 5.54E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 56a | -9.7610 | 72a | -3.6904 | 2.26 |
| 59a | -8.9269 | 73a | -2.8178 | 89.69 |
| 60a | -8.8584 | 73a | -2.8178 | 2.22 |
| 66a | -7.1013 | 77a | -1.0932 | 1.09 |
52 singlet∆E (eV): 6.22Osc. strength : 3.97E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 57a | -9.6506 | 72a | -3.6904 | 5.02 |
| 59a | -8.9269 | 73a | -2.8178 | 1.65 |
| 60a | -8.8584 | 73a | -2.8178 | 2.23 |
| 62a | -8.6943 | 73a | -2.8178 | 12.39 |
| 64a | -7.8761 | 73a | -2.8178 | 3.21 |
| 64a | -7.8761 | 75a | -1.6092 | 1.91 |
| 64a | -7.8761 | 76a | -1.3420 | 12.05 |
| 65a | -7.7235 | 73a | -2.8178 | 1.31 |
| 67a | -6.9437 | 76a | -1.3420 | 5.58 |
| 67a | -6.9437 | 77a | -1.0932 | 2.67 |
Warning: Σc2i < 50 %
53 singlet∆E (eV): 6.25Osc. strength : 6.96E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 57a | -9.6506 | 72a | -3.6904 | 1.63 |
| 62a | -8.6943 | 73a | -2.8178 | 1.49 |
| 64a | -7.8761 | 75a | -1.6092 | 3.49 |
| 64a | -7.8761 | 76a | -1.3420 | 2.73 |
| 67a | -6.9437 | 76a | -1.3420 | 1.78 |
| 68a | -6.9190 | 74a | -1.7907 | 1.19 |
| 71a | -5.7700 | 79a | 0.4117 | 1.47 |
| 71a | -5.7700 | 80a | 0.4619 | 81.2 |
54 singlet∆E (eV): 6.26Osc. strength : 3.19E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 55a | -9.9906 | 72a | -3.6904 | 1.7 |
| 57a | -9.6506 | 72a | -3.6904 | 1.42 |
| 62a | -8.6943 | 73a | -2.8178 | 1.76 |
| 64a | -7.8761 | 75a | -1.6092 | 80.77 |
| 65a | -7.7235 | 75a | -1.6092 | 1.92 |
| 68a | -6.9190 | 74a | -1.7907 | 1.96 |
| 71a | -5.7700 | 79a | 0.4117 | 1.98 |
55 singlet∆E (eV): 6.29Osc. strength : 8.61E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -10.2322 | 72a | -3.6904 | 2.2 |
| 55a | -9.9906 | 72a | -3.6904 | 25.2 |
| 56a | -9.7610 | 72a | -3.6904 | 1.83 |
| 57a | -9.6506 | 72a | -3.6904 | 2.06 |
| 62a | -8.6943 | 73a | -2.8178 | 2.41 |
| 64a | -7.8761 | 75a | -1.6092 | 8.88 |
| 68a | -6.9190 | 74a | -1.7907 | 6.08 |
| 69a | -6.7735 | 75a | -1.6092 | 1.82 |
| 71a | -5.7700 | 78a | 0.2254 | 2.6 |
| 71a | -5.7700 | 79a | 0.4117 | 36.36 |
56 singlet∆E (eV): 6.39Osc. strength : 9.67E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -10.2322 | 72a | -3.6904 | 3.52 |
| 54a | -10.1184 | 72a | -3.6904 | 8.64 |
| 55a | -9.9906 | 72a | -3.6904 | 36.68 |
| 56a | -9.7610 | 72a | -3.6904 | 18.43 |
| 62a | -8.6943 | 72a | -3.6904 | 2.17 |
| 64a | -7.8761 | 76a | -1.3420 | 7.1 |
| 65a | -7.7235 | 76a | -1.3420 | 2.62 |
| 65a | -7.7235 | 77a | -1.0932 | 1.01 |
| 67a | -6.9437 | 77a | -1.0932 | 4.23 |
| 68a | -6.9190 | 74a | -1.7907 | 3.14 |
57 singlet∆E (eV): 6.41Osc. strength : 3.64E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -10.2322 | 72a | -3.6904 | 3.44 |
| 54a | -10.1184 | 72a | -3.6904 | 27.32 |
| 55a | -9.9906 | 72a | -3.6904 | 29.79 |
| 56a | -9.7610 | 72a | -3.6904 | 13.17 |
| 56a | -9.7610 | 73a | -2.8178 | 1.65 |
| 62a | -8.6943 | 73a | -2.8178 | 1.21 |
| 69a | -6.7735 | 75a | -1.6092 | 3.3 |
| 71a | -5.7700 | 78a | 0.2254 | 2.13 |
| 71a | -5.7700 | 79a | 0.4117 | 7.25 |
58 singlet∆E (eV): 6.58Osc. strength : 6.62E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -10.2322 | 72a | -3.6904 | 1.95 |
| 54a | -10.1184 | 72a | -3.6904 | 31.79 |
| 56a | -9.7610 | 72a | -3.6904 | 8.47 |
| 56a | -9.7610 | 73a | -2.8178 | 4.12 |
| 58a | -9.4204 | 73a | -2.8178 | 7.26 |
| 62a | -8.6943 | 72a | -3.6904 | 1.69 |
| 62a | -8.6943 | 77a | -1.0932 | 1.7 |
| 63a | -8.4388 | 74a | -1.7907 | 1.07 |
| 64a | -7.8761 | 76a | -1.3420 | 4.11 |
| 65a | -7.7235 | 76a | -1.3420 | 22.56 |
59 singlet∆E (eV): 6.60Osc. strength : 4.19E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -10.2322 | 72a | -3.6904 | 17.87 |
| 54a | -10.1184 | 72a | -3.6904 | 5.65 |
| 58a | -9.4204 | 73a | -2.8178 | 15.79 |
| 63a | -8.4388 | 74a | -1.7907 | 22.81 |
| 65a | -7.7235 | 76a | -1.3420 | 16.11 |
| 68a | -6.9190 | 74a | -1.7907 | 8.5 |
| 68a | -6.9190 | 77a | -1.0932 | 1.02 |
| 69a | -6.7735 | 75a | -1.6092 | 3.56 |
60 singlet∆E (eV): 6.62Osc. strength : 1.63E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -10.2322 | 72a | -3.6904 | 19.84 |
| 54a | -10.1184 | 72a | -3.6904 | 9.15 |
| 56a | -9.7610 | 72a | -3.6904 | 5.11 |
| 56a | -9.7610 | 73a | -2.8178 | 5.06 |
| 58a | -9.4204 | 73a | -2.8178 | 29.47 |
| 62a | -8.6943 | 73a | -2.8178 | 1.08 |
| 63a | -8.4388 | 74a | -1.7907 | 5.79 |
| 64a | -7.8761 | 76a | -1.3420 | 2.29 |
| 65a | -7.7235 | 76a | -1.3420 | 6.63 |
| 67a | -6.9437 | 77a | -1.0932 | 1.23 |
61 singlet∆E (eV): 6.65Osc. strength : 7.73E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 54a | -10.1184 | 72a | -3.6904 | 1.53 |
| 58a | -9.4204 | 73a | -2.8178 | 1.39 |
| 62a | -8.6943 | 74a | -1.7907 | 1.05 |
| 63a | -8.4388 | 74a | -1.7907 | 62.54 |
| 65a | -7.7235 | 76a | -1.3420 | 13.78 |
| 65a | -7.7235 | 77a | -1.0932 | 2.11 |
| 67a | -6.9437 | 77a | -1.0932 | 1.06 |
| 68a | -6.9190 | 74a | -1.7907 | 1.23 |
| 69a | -6.7735 | 75a | -1.6092 | 5.8 |
62 singlet∆E (eV): 6.69Osc. strength : 6.94E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -10.2322 | 72a | -3.6904 | 31.18 |
| 57a | -9.6506 | 73a | -2.8178 | 6.12 |
| 58a | -9.4204 | 73a | -2.8178 | 31.35 |
| 64a | -7.8761 | 76a | -1.3420 | 1.08 |
| 65a | -7.7235 | 77a | -1.0932 | 4.38 |
| 69a | -6.7735 | 75a | -1.6092 | 2.19 |
| 70a | -6.4654 | 78a | 0.2254 | 14.78 |
63 singlet∆E (eV): 6.72Osc. strength : 6.45E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -10.2322 | 72a | -3.6904 | 3.7 |
| 58a | -9.4204 | 73a | -2.8178 | 7.87 |
| 70a | -6.4654 | 78a | 0.2254 | 79.23 |
| 70a | -6.4654 | 79a | 0.4117 | 2.31 |
64 singlet∆E (eV): 6.75Osc. strength : 1.76E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 52a | -10.4717 | 72a | -3.6904 | 1.01 |
| 53a | -10.2322 | 72a | -3.6904 | 1.4 |
| 64a | -7.8761 | 76a | -1.3420 | 1.24 |
| 65a | -7.7235 | 77a | -1.0932 | 13.35 |
| 69a | -6.7735 | 75a | -1.6092 | 4.95 |
| 71a | -5.7700 | 81a | 0.9633 | 30.13 |
| 71a | -5.7700 | 82a | 0.9952 | 39.54 |
65 singlet∆E (eV): 6.75Osc. strength : 5.91E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 62a | -8.6943 | 74a | -1.7907 | 2.23 |
| 65a | -7.7235 | 77a | -1.0932 | 7.48 |
| 69a | -6.7735 | 75a | -1.6092 | 1.5 |
| 71a | -5.7700 | 81a | 0.9633 | 65.97 |
| 71a | -5.7700 | 82a | 0.9952 | 14.02 |
66 singlet∆E (eV): 6.80Osc. strength : 2.88E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 52a | -10.4717 | 72a | -3.6904 | 10.6 |
| 57a | -9.6506 | 73a | -2.8178 | 5.07 |
| 62a | -8.6943 | 73a | -2.8178 | 1.04 |
| 62a | -8.6943 | 74a | -1.7907 | 2.3 |
| 62a | -8.6943 | 76a | -1.3420 | 1.29 |
| 64a | -7.8761 | 76a | -1.3420 | 1.57 |
| 64a | -7.8761 | 77a | -1.0932 | 1.4 |
| 65a | -7.7235 | 77a | -1.0932 | 25.74 |
| 68a | -6.9190 | 74a | -1.7907 | 1.76 |
| 69a | -6.7735 | 75a | -1.6092 | 2.22 |
67 singlet∆E (eV): 6.81Osc. strength : 1.58E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 52a | -10.4717 | 72a | -3.6904 | 85.85 |
| 57a | -9.6506 | 73a | -2.8178 | 3.96 |
| 65a | -7.7235 | 77a | -1.0932 | 5.16 |
68 singlet∆E (eV): 6.84Osc. strength : 1.12E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 62a | -8.6943 | 74a | -1.7907 | 10.57 |
| 62a | -8.6943 | 75a | -1.6092 | 11.48 |
| 64a | -7.8761 | 75a | -1.6092 | 1.03 |
| 64a | -7.8761 | 76a | -1.3420 | 2.59 |
| 65a | -7.7235 | 75a | -1.6092 | 11.05 |
| 65a | -7.7235 | 76a | -1.3420 | 1.02 |
| 65a | -7.7235 | 77a | -1.0932 | 3.46 |
| 67a | -6.9437 | 75a | -1.6092 | 4.35 |
| 69a | -6.7735 | 76a | -1.3420 | 2.55 |
| 69a | -6.7735 | 77a | -1.0932 | 9.17 |
69 singlet∆E (eV): 6.87Osc. strength : 4.34E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 60a | -8.8584 | 74a | -1.7907 | 1.82 |
| 61a | -8.7329 | 74a | -1.7907 | 1.22 |
| 62a | -8.6943 | 74a | -1.7907 | 40.98 |
| 62a | -8.6943 | 75a | -1.6092 | 3.24 |
| 63a | -8.4388 | 74a | -1.7907 | 2.02 |
| 64a | -7.8761 | 77a | -1.0932 | 1.47 |
| 65a | -7.7235 | 74a | -1.7907 | 3.75 |
| 65a | -7.7235 | 75a | -1.6092 | 1.73 |
| 65a | -7.7235 | 77a | -1.0932 | 3.32 |
| 67a | -6.9437 | 74a | -1.7907 | 1.4 |
70 singlet∆E (eV): 6.88Osc. strength : 1.25E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 57a | -9.6506 | 73a | -2.8178 | 2.7 |
| 62a | -8.6943 | 74a | -1.7907 | 8.61 |
| 64a | -7.8761 | 76a | -1.3420 | 1.54 |
| 64a | -7.8761 | 77a | -1.0932 | 2.46 |
| 70a | -6.4654 | 79a | 0.4117 | 2.43 |
| 71a | -5.7700 | 82a | 0.9952 | 2.11 |
| 71a | -5.7700 | 83a | 1.1153 | 72.75 |
71 singlet∆E (eV): 6.90Osc. strength : 4.42E-05
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -10.2322 | 72a | -3.6904 | 1.9 |
| 57a | -9.6506 | 73a | -2.8178 | 16.21 |
| 62a | -8.6943 | 74a | -1.7907 | 1.19 |
| 63a | -8.4388 | 75a | -1.6092 | 5.02 |
| 64a | -7.8761 | 76a | -1.3420 | 1.94 |
| 64a | -7.8761 | 77a | -1.0932 | 15.46 |
| 70a | -6.4654 | 79a | 0.4117 | 27.57 |
| 71a | -5.7700 | 82a | 0.9952 | 1.71 |
| 71a | -5.7700 | 83a | 1.1153 | 17.32 |
72 singlet∆E (eV): 6.92Osc. strength : 3.30E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 56a | -9.7610 | 73a | -2.8178 | 2.17 |
| 57a | -9.6506 | 73a | -2.8178 | 7.11 |
| 63a | -8.4388 | 75a | -1.6092 | 3.96 |
| 64a | -7.8761 | 77a | -1.0932 | 17.33 |
| 70a | -6.4654 | 79a | 0.4117 | 55.16 |
| 70a | -6.4654 | 80a | 0.4619 | 6.94 |
73 singlet∆E (eV): 6.92Osc. strength : 9.20E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 54a | -10.1184 | 73a | -2.8178 | 1.76 |
| 57a | -9.6506 | 73a | -2.8178 | 11.38 |
| 63a | -8.4388 | 75a | -1.6092 | 44.1 |
| 64a | -7.8761 | 76a | -1.3420 | 5.53 |
| 64a | -7.8761 | 77a | -1.0932 | 23.74 |
| 70a | -6.4654 | 80a | 0.4619 | 1.44 |
74 singlet∆E (eV): 6.93Osc. strength : 1.82E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 57a | -9.6506 | 73a | -2.8178 | 1.14 |
| 63a | -8.4388 | 75a | -1.6092 | 14.95 |
| 64a | -7.8761 | 77a | -1.0932 | 3.13 |
| 70a | -6.4654 | 79a | 0.4117 | 1.93 |
| 70a | -6.4654 | 80a | 0.4619 | 76.96 |
75 singlet∆E (eV): 6.94Osc. strength : 1.05E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -10.2322 | 72a | -3.6904 | 1.83 |
| 54a | -10.1184 | 73a | -2.8178 | 1.9 |
| 57a | -9.6506 | 73a | -2.8178 | 34.02 |
| 63a | -8.4388 | 75a | -1.6092 | 28.33 |
| 64a | -7.8761 | 76a | -1.3420 | 3.68 |
| 64a | -7.8761 | 77a | -1.0932 | 3.05 |
| 70a | -6.4654 | 79a | 0.4117 | 1.72 |
| 70a | -6.4654 | 80a | 0.4619 | 12.95 |
76 singlet∆E (eV): 7.01Osc. strength : 1.51E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 56a | -9.7610 | 73a | -2.8178 | 7.35 |
| 60a | -8.8584 | 74a | -1.7907 | 9.55 |
| 61a | -8.7329 | 74a | -1.7907 | 42.16 |
| 62a | -8.6943 | 74a | -1.7907 | 13.65 |
| 64a | -7.8761 | 76a | -1.3420 | 4.63 |
| 64a | -7.8761 | 77a | -1.0932 | 1.98 |
| 65a | -7.7235 | 74a | -1.7907 | 1.95 |
| 67a | -6.9437 | 74a | -1.7907 | 1.02 |
| 68a | -6.9190 | 76a | -1.3420 | 1.95 |
| 68a | -6.9190 | 77a | -1.0932 | 1.1 |
77 singlet∆E (eV): 7.02Osc. strength : 2.33E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -10.2322 | 72a | -3.6904 | 1.87 |
| 54a | -10.1184 | 72a | -3.6904 | 3.43 |
| 56a | -9.7610 | 73a | -2.8178 | 12.07 |
| 60a | -8.8584 | 74a | -1.7907 | 1.11 |
| 61a | -8.7329 | 74a | -1.7907 | 6.76 |
| 62a | -8.6943 | 74a | -1.7907 | 1.13 |
| 62a | -8.6943 | 75a | -1.6092 | 3.5 |
| 64a | -7.8761 | 73a | -2.8178 | 3.8 |
| 64a | -7.8761 | 76a | -1.3420 | 15.2 |
| 64a | -7.8761 | 77a | -1.0932 | 5.01 |
78 singlet∆E (eV): 7.06Osc. strength : 4.95E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 54a | -10.1184 | 72a | -3.6904 | 1.02 |
| 56a | -9.7610 | 73a | -2.8178 | 5.96 |
| 61a | -8.7329 | 74a | -1.7907 | 7.34 |
| 62a | -8.6943 | 75a | -1.6092 | 33 |
| 64a | -7.8761 | 76a | -1.3420 | 3.32 |
| 64a | -7.8761 | 77a | -1.0932 | 1.52 |
| 69a | -6.7735 | 78a | 0.2254 | 33.21 |
| 69a | -6.7735 | 79a | 0.4117 | 2.08 |
79 singlet∆E (eV): 7.06Osc. strength : 1.59E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 50a | -10.7897 | 72a | -3.6904 | 3.33 |
| 51a | -10.7265 | 72a | -3.6904 | 86.9 |
| 56a | -9.7610 | 73a | -2.8178 | 1.28 |
80 singlet∆E (eV): 7.09Osc. strength : 5.51E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 59a | -8.9269 | 74a | -1.7907 | 7.24 |
| 60a | -8.8584 | 74a | -1.7907 | 39.18 |
| 61a | -8.7329 | 74a | -1.7907 | 27.15 |
| 61a | -8.7329 | 75a | -1.6092 | 4.39 |
| 62a | -8.6943 | 74a | -1.7907 | 2.57 |
| 68a | -6.9190 | 78a | 0.2254 | 5.24 |
| 68a | -6.9190 | 79a | 0.4117 | 1.19 |
81 singlet∆E (eV): 7.11Osc. strength : 2.02E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 50a | -10.7897 | 72a | -3.6904 | 2.88 |
| 51a | -10.7265 | 72a | -3.6904 | 1.37 |
| 60a | -8.8584 | 74a | -1.7907 | 1.32 |
| 61a | -8.7329 | 74a | -1.7907 | 3.17 |
| 61a | -8.7329 | 75a | -1.6092 | 4.95 |
| 63a | -8.4388 | 76a | -1.3420 | 80.68 |
82 singlet∆E (eV): 7.12Osc. strength : 2.47E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 50a | -10.7897 | 72a | -3.6904 | 67.66 |
| 51a | -10.7265 | 72a | -3.6904 | 3.52 |
| 56a | -9.7610 | 73a | -2.8178 | 5.75 |
| 61a | -8.7329 | 75a | -1.6092 | 4.13 |
| 63a | -8.4388 | 76a | -1.3420 | 5.77 |
| 64a | -7.8761 | 76a | -1.3420 | 1.83 |
| 64a | -7.8761 | 77a | -1.0932 | 1.61 |
83 singlet∆E (eV): 7.13Osc. strength : 4.26E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 50a | -10.7897 | 72a | -3.6904 | 4.56 |
| 60a | -8.8584 | 74a | -1.7907 | 10.43 |
| 61a | -8.7329 | 74a | -1.7907 | 1.57 |
| 61a | -8.7329 | 75a | -1.6092 | 66.38 |
| 63a | -8.4388 | 76a | -1.3420 | 3.29 |
| 68a | -6.9190 | 78a | 0.2254 | 8.13 |
84 singlet∆E (eV): 7.13Osc. strength : 1.38E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 59a | -8.9269 | 74a | -1.7907 | 1.06 |
| 60a | -8.8584 | 74a | -1.7907 | 17.56 |
| 61a | -8.7329 | 74a | -1.7907 | 1.79 |
| 61a | -8.7329 | 75a | -1.6092 | 17.45 |
| 68a | -6.9190 | 78a | 0.2254 | 51.22 |
| 68a | -6.9190 | 79a | 0.4117 | 2.21 |
85 singlet∆E (eV): 7.15Osc. strength : 1.04E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 59a | -8.9269 | 74a | -1.7907 | 82.48 |
| 60a | -8.8584 | 74a | -1.7907 | 5.73 |
| 62a | -8.6943 | 75a | -1.6092 | 1.34 |
| 68a | -6.9190 | 78a | 0.2254 | 6.54 |
| 69a | -6.7735 | 79a | 0.4117 | 1.32 |
86 singlet∆E (eV): 7.16Osc. strength : 2.37E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 50a | -10.7897 | 72a | -3.6904 | 15.03 |
| 55a | -9.9906 | 73a | -2.8178 | 11.32 |
| 56a | -9.7610 | 72a | -3.6904 | 2.1 |
| 56a | -9.7610 | 73a | -2.8178 | 30.03 |
| 60a | -8.8584 | 74a | -1.7907 | 2.84 |
| 62a | -8.6943 | 76a | -1.3420 | 2.25 |
| 64a | -7.8761 | 73a | -2.8178 | 2 |
| 64a | -7.8761 | 76a | -1.3420 | 4.87 |
| 64a | -7.8761 | 77a | -1.0932 | 4.02 |
| 67a | -6.9437 | 78a | 0.2254 | 8.62 |
87 singlet∆E (eV): 7.17Osc. strength : 5.43E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 50a | -10.7897 | 72a | -3.6904 | 1.13 |
| 59a | -8.9269 | 74a | -1.7907 | 2.93 |
| 60a | -8.8584 | 75a | -1.6092 | 1.59 |
| 62a | -8.6943 | 75a | -1.6092 | 19.36 |
| 67a | -6.9437 | 78a | 0.2254 | 9.91 |
| 69a | -6.7735 | 78a | 0.2254 | 1.26 |
| 69a | -6.7735 | 79a | 0.4117 | 56.69 |
88 singlet∆E (eV): 7.20Osc. strength : 3.40E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 55a | -9.9906 | 73a | -2.8178 | 4.25 |
| 56a | -9.7610 | 73a | -2.8178 | 1.61 |
| 62a | -8.6943 | 77a | -1.0932 | 1.6 |
| 67a | -6.9437 | 78a | 0.2254 | 67.13 |
| 67a | -6.9437 | 79a | 0.4117 | 3.17 |
| 69a | -6.7735 | 79a | 0.4117 | 11.04 |
89 singlet∆E (eV): 7.23Osc. strength : 1.09E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 48a | -11.0123 | 72a | -3.6904 | 2.3 |
| 49a | -10.9091 | 72a | -3.6904 | 10.28 |
| 54a | -10.1184 | 73a | -2.8178 | 2.1 |
| 55a | -9.9906 | 73a | -2.8178 | 6.26 |
| 56a | -9.7610 | 73a | -2.8178 | 3.14 |
| 59a | -8.9269 | 74a | -1.7907 | 1.2 |
| 60a | -8.8584 | 74a | -1.7907 | 3.02 |
| 61a | -8.7329 | 74a | -1.7907 | 2.81 |
| 62a | -8.6943 | 74a | -1.7907 | 2.34 |
| 62a | -8.6943 | 76a | -1.3420 | 2.16 |
Warning: Σc2i < 50 %
90 singlet∆E (eV): 7.23Osc. strength : 9.50E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 49a | -10.9091 | 72a | -3.6904 | 38.09 |
| 54a | -10.1184 | 73a | -2.8178 | 5.64 |
| 55a | -9.9906 | 73a | -2.8178 | 22.8 |
| 60a | -8.8584 | 74a | -1.7907 | 1.16 |
| 60a | -8.8584 | 75a | -1.6092 | 5.25 |
| 68a | -6.9190 | 78a | 0.2254 | 3.1 |
| 68a | -6.9190 | 79a | 0.4117 | 7.91 |
| 68a | -6.9190 | 80a | 0.4619 | 1.17 |
| 69a | -6.7735 | 80a | 0.4619 | 3.88 |
91 singlet∆E (eV): 7.25Osc. strength : 9.90E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 60a | -8.8584 | 75a | -1.6092 | 28.67 |
| 69a | -6.7735 | 80a | 0.4619 | 62.36 |
| 71a | -5.7700 | 84a | 1.4200 | 3.28 |
92 singlet∆E (eV): 7.25Osc. strength : 1.23E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 55a | -9.9906 | 73a | -2.8178 | 4.64 |
| 60a | -8.8584 | 75a | -1.6092 | 41.07 |
| 62a | -8.6943 | 75a | -1.6092 | 1.01 |
| 68a | -6.9190 | 79a | 0.4117 | 2.45 |
| 69a | -6.7735 | 79a | 0.4117 | 8.14 |
| 69a | -6.7735 | 80a | 0.4619 | 30.81 |
| 71a | -5.7700 | 84a | 1.4200 | 2.75 |
93 singlet∆E (eV): 7.28Osc. strength : 1.41E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 49a | -10.9091 | 72a | -3.6904 | 13.53 |
| 54a | -10.1184 | 73a | -2.8178 | 4.47 |
| 55a | -9.9906 | 73a | -2.8178 | 11.88 |
| 60a | -8.8584 | 75a | -1.6092 | 5.07 |
| 62a | -8.6943 | 76a | -1.3420 | 5.36 |
| 63a | -8.4388 | 76a | -1.3420 | 1.01 |
| 65a | -7.7235 | 76a | -1.3420 | 1.76 |
| 67a | -6.9437 | 77a | -1.0932 | 1.27 |
| 67a | -6.9437 | 79a | 0.4117 | 3.49 |
| 68a | -6.9190 | 74a | -1.7907 | 5.26 |
94 singlet∆E (eV): 7.29Osc. strength : 9.07E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 49a | -10.9091 | 72a | -3.6904 | 28.71 |
| 53a | -10.2322 | 73a | -2.8178 | 2.36 |
| 55a | -9.9906 | 73a | -2.8178 | 21.39 |
| 56a | -9.7610 | 73a | -2.8178 | 2.57 |
| 59a | -8.9269 | 75a | -1.6092 | 2.24 |
| 60a | -8.8584 | 75a | -1.6092 | 7.04 |
| 65a | -7.7235 | 76a | -1.3420 | 1.13 |
| 68a | -6.9190 | 79a | 0.4117 | 1.27 |
| 69a | -6.7735 | 75a | -1.6092 | 1.68 |
| 71a | -5.7700 | 84a | 1.4200 | 15.37 |
95 singlet∆E (eV): 7.34Osc. strength : 1.95E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 59a | -8.9269 | 75a | -1.6092 | 30.44 |
| 63a | -8.4388 | 77a | -1.0932 | 24.64 |
| 66a | -7.1013 | 78a | 0.2254 | 34.79 |
| 67a | -6.9437 | 79a | 0.4117 | 1.68 |
| 71a | -5.7700 | 84a | 1.4200 | 1.91 |
96 singlet∆E (eV): 7.35Osc. strength : 4.55E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 48a | -11.0123 | 72a | -3.6904 | 30.76 |
| 53a | -10.2322 | 73a | -2.8178 | 2.16 |
| 59a | -8.9269 | 75a | -1.6092 | 15.97 |
| 62a | -8.6943 | 76a | -1.3420 | 2.13 |
| 63a | -8.4388 | 77a | -1.0932 | 7.01 |
| 66a | -7.1013 | 78a | 0.2254 | 35.72 |
| 69a | -6.7735 | 75a | -1.6092 | 1.01 |
97 singlet∆E (eV): 7.35Osc. strength : 8.16E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 48a | -11.0123 | 72a | -3.6904 | 48.84 |
| 59a | -8.9269 | 75a | -1.6092 | 8.09 |
| 61a | -8.7329 | 76a | -1.3420 | 1.11 |
| 63a | -8.4388 | 77a | -1.0932 | 11.94 |
| 66a | -7.1013 | 78a | 0.2254 | 12.99 |
| 67a | -6.9437 | 79a | 0.4117 | 6.76 |
| 68a | -6.9190 | 79a | 0.4117 | 5.19 |
98 singlet∆E (eV): 7.38Osc. strength : 5.16E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 62a | -8.6943 | 76a | -1.3420 | 1.67 |
| 67a | -6.9437 | 79a | 0.4117 | 28.55 |
| 68a | -6.9190 | 79a | 0.4117 | 22.26 |
| 68a | -6.9190 | 80a | 0.4619 | 32.45 |
| 69a | -6.7735 | 75a | -1.6092 | 1.29 |
| 71a | -5.7700 | 85a | 1.6452 | 2.31 |
99 singlet∆E (eV): 7.39Osc. strength : 3.71E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 48a | -11.0123 | 72a | -3.6904 | 5.78 |
| 53a | -10.2322 | 73a | -2.8178 | 2.63 |
| 54a | -10.1184 | 73a | -2.8178 | 2.98 |
| 62a | -8.6943 | 76a | -1.3420 | 2.76 |
| 62a | -8.6943 | 77a | -1.0932 | 1.62 |
| 66a | -7.1013 | 78a | 0.2254 | 4.88 |
| 67a | -6.9437 | 79a | 0.4117 | 27.85 |
| 67a | -6.9437 | 80a | 0.4619 | 1.69 |
| 68a | -6.9190 | 74a | -1.7907 | 2.45 |
| 68a | -6.9190 | 79a | 0.4117 | 6.68 |
100 singlet∆E (eV): 7.41Osc. strength : 2.99E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -10.2322 | 73a | -2.8178 | 6.7 |
| 59a | -8.9269 | 75a | -1.6092 | 17.13 |
| 61a | -8.7329 | 76a | -1.3420 | 8.6 |
| 62a | -8.6943 | 76a | -1.3420 | 5.27 |
| 63a | -8.4388 | 77a | -1.0932 | 24.35 |
| 67a | -6.9437 | 80a | 0.4619 | 21.16 |
| 68a | -6.9190 | 80a | 0.4619 | 7.27 |
| 71a | -5.7700 | 84a | 1.4200 | 1.01 |
| 71a | -5.7700 | 85a | 1.6452 | 1.45 |
Final results
| Total Energy | -918.05455237 | Eh |
| Nuclear Repulsion | 1477.80649843 | Eh |
| Dispersion correction | -0.044615190 | Eh |
Report data
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