GENERAL INFO
| Title: | /Testing_functionals_for_UV 1_B3LYP_Open_UV |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/321401 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Dietrich, Fabian |
| Formula: | C18H12O3 |
| Calculation type: | Single point |
| Method: | DFT ( B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.387400 |
| C1 | H22 | 1.081559 |
| C1 | C2 | 1.390153 |
| C2 | C3 | 1.392492 |
| C2 | H23 | 1.081529 |
| C3 | C4 | 1.385497 |
| C3 | H24 | 1.081692 |
| C4 | C5 | 1.401780 |
| C4 | H25 | 1.080397 |
| C5 | C7 | 1.459115 |
| C5 | C6 | 1.401309 |
| C6 | H26 | 1.082321 |
| C7 | H27 | 1.085604 |
| C7 | C8 | 1.348116 |
| C8 | C11 | 1.463746 |
| C8 | C9 | 1.485444 |
| C9 | O13 | 1.193006 |
| C9 | O10 | 1.385527 |
| O10 | C12 | 1.390773 |
| C11 | C15 | 1.356588 |
| C11 | C12 | 1.484140 |
| C12 | O14 | 1.195210 |
| C15 | C16 | 1.448721 |
| C15 | H28 | 1.082227 |
| C16 | C17 | 1.409635 |
| C16 | C21 | 1.406039 |
| C17 | C18 | 1.383676 |
| C17 | H29 | 1.082581 |
| C18 | C19 | 1.391050 |
| C18 | H30 | 1.081511 |
| C19 | H31 | 1.081810 |
| C19 | C20 | 1.391801 |
| C20 | C21 | 1.385583 |
| C20 | H32 | 1.081681 |
| C21 | H33 | 1.076359 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -918.63243088 | Eh |
| Nuclear Repulsion | 1485.78236468 | Eh |
| Electronic Energy | -2404.41479557 | Eh |
| One Electron Energy | -4197.09507184 | Eh |
| Two Electron Energy | 1792.68027627 | Eh |
| Potential Energy | -1833.33362615 | Eh |
| Kinetic Energy | 914.70119526 | Eh |
| Virial Ratio | 2.00429784 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.23182 | 11.92448 | -2.30734 |
| y | -11.56038 | 9.89716 | -1.66321 |
| z | 1.61212 | -1.31847 | 0.29365 |
| μ [Debye] | 7.26809 |
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 | -33.759598 | 0.00 | 0 | 0.0000 | |||||
| 1 | singlet | -33.641029 | 3.23 | 26023 | 384.283 | 4.91E-01 | -1.53 | 1.93 | -3.13E-01 | 2.49 |
| 2 | singlet | -33.618719 | 3.83 | 30919 | 323.426 | 4.01E-02 | -5.41E-01 | 3.64E-01 | -3.97E-02 | 6.54E-01 |
| 3 | singlet | -33.615751 | 3.91 | 31571 | 316.752 | 9.19E-03 | 2.84E-01 | 3.71E-02 | -1.16E-01 | 3.09E-01 |
| 4 | singlet | -33.612450 | 4.00 | 32295 | 309.647 | 2.22E-02 | 6.49E-02 | 4.67E-01 | 5.96E-02 | 4.75E-01 |
| 5 | singlet | -33.611523 | 4.03 | 32499 | 307.707 | 3.31E-02 | -5.31E-01 | 1.98E-01 | 1.16E-01 | 5.79E-01 |
| 6 | singlet | -33.598224 | 4.39 | 35417 | 282.349 | 1.70E-02 | 3.97E-01 | 2.98E-02 | -1.11E-02 | 3.98E-01 |
| 7 | singlet | -33.593015 | 4.53 | 36561 | 273.520 | 5.86E-01 | -1.32 | -1.87 | 1.65E-01 | 2.29 |
| 8 | singlet | -33.584854 | 4.75 | 38352 | 260.747 | 1.11E-03 | 8.96E-02 | -3.10E-02 | -2.40E-02 | 9.79E-02 |
| 9 | singlet | -33.583801 | 4.78 | 38583 | 259.184 | 4.21E-02 | -3.69E-01 | 4.66E-01 | 7.50E-02 | 5.99E-01 |
| 10 | singlet | -33.579968 | 4.89 | 39424 | 253.655 | 6.96E-03 | -7.74E-02 | 2.26E-01 | -2.70E-02 | 2.41E-01 |
| 11 | singlet | -33.572627 | 5.09 | 41035 | 243.695 | 3.48E-03 | -4.05E-02 | -1.53E-01 | 5.26E-02 | 1.67E-01 |
| 12 | singlet | -33.571782 | 5.11 | 41221 | 242.599 | 5.80E-02 | 6.70E-01 | 4.39E-02 | 1.12E-01 | 6.81E-01 |
| 13 | singlet | -33.568902 | 5.19 | 41853 | 238.934 | 6.13E-02 | -5.35E-01 | 3.94E-01 | 1.98E-01 | 6.94E-01 |
| 14 | singlet | -33.567558 | 5.23 | 42148 | 237.263 | 4.67E-02 | -3.75E-01 | -4.21E-01 | 2.13E-01 | 6.04E-01 |
| 15 | singlet | -33.564678 | 5.30 | 42780 | 233.757 | 7.66E-03 | -1.59E-01 | -1.80E-01 | -3.40E-02 | 2.42E-01 |
| 16 | singlet | -33.560133 | 5.43 | 43777 | 228.431 | 7.46E-02 | -2.76E-01 | -6.94E-01 | 4.02E-02 | 7.49E-01 |
| 17 | singlet | -33.557408 | 5.50 | 44376 | 225.352 | 4.27E-02 | 1.10E-01 | 5.51E-01 | 2.17E-02 | 5.63E-01 |
| 18 | singlet | -33.547167 | 5.78 | 46623 | 214.488 | 2.64E-04 | -1.39E-02 | 1.33E-02 | 3.86E-02 | 4.32E-02 |
| 19 | singlet | -33.546177 | 5.81 | 46840 | 213.493 | 1.63E-02 | 2.24E-01 | -2.52E-01 | 2.77E-02 | 3.39E-01 |
| 20 | singlet | -33.540859 | 5.95 | 48007 | 208.303 | 8.93E-03 | -1.81E-01 | -3.01E-02 | 1.65E-01 | 2.47E-01 |
| 21 | singlet | -33.539910 | 5.98 | 48216 | 207.403 | 8.62E-03 | -8.72E-02 | 2.21E-01 | 4.54E-02 | 2.42E-01 |
| 22 | singlet | -33.538285 | 6.02 | 48572 | 205.880 | 2.61E-03 | -6.27E-02 | 1.16E-01 | 1.29E-02 | 1.33E-01 |
| 23 | singlet | -33.534017 | 6.14 | 49509 | 201.985 | 2.04E-03 | 8.20E-02 | 7.47E-02 | -3.52E-02 | 1.16E-01 |
| 24 | singlet | -33.532955 | 6.17 | 49742 | 201.038 | 1.14E-02 | -1.87E-01 | -1.92E-01 | 5.70E-02 | 2.74E-01 |
| 25 | singlet | -33.529578 | 6.26 | 50483 | 198.087 | 1.12E-02 | 2.20E-01 | -1.57E-01 | -7.02E-03 | 2.70E-01 |
| 26 | singlet | -33.527479 | 6.32 | 50944 | 196.296 | 9.30E-03 | 2.73E-02 | -2.37E-01 | 5.56E-02 | 2.45E-01 |
| 27 | singlet | -33.525575 | 6.37 | 51362 | 194.699 | 1.34E-02 | 3.29E-02 | -2.88E-01 | -4.21E-02 | 2.93E-01 |
| 28 | singlet | -33.524564 | 6.40 | 51584 | 193.861 | 1.30E-01 | -8.27E-01 | -3.84E-01 | 6.12E-02 | 9.14E-01 |
| 29 | singlet | -33.524379 | 6.40 | 51625 | 193.708 | 1.99E-01 | 7.07E-01 | 8.75E-01 | -6.84E-02 | 1.12 |
| 30 | singlet | -33.522992 | 6.44 | 51929 | 192.573 | 2.28E-02 | 1.24E-01 | -3.59E-01 | 3.03E-03 | 3.80E-01 |
| 31 | singlet | -33.521771 | 6.47 | 52197 | 191.584 | 1.09E-02 | 2.13E-01 | -1.39E-01 | 6.13E-02 | 2.62E-01 |
| 32 | singlet | -33.520024 | 6.52 | 52580 | 190.187 | 7.46E-03 | 1.28E-01 | -1.69E-01 | 3.79E-02 | 2.16E-01 |
| 33 | singlet | -33.517605 | 6.58 | 53111 | 188.286 | 6.27E-03 | 1.44E-01 | -4.74E-02 | 1.26E-01 | 1.97E-01 |
| 34 | singlet | -33.516187 | 6.62 | 53422 | 187.189 | 1.01E-01 | -7.74E-01 | -1.55E-01 | 1.17E-02 | 7.89E-01 |
| 35 | singlet | -33.515669 | 6.64 | 53536 | 186.792 | 1.03E-01 | 3.33E-01 | -7.09E-01 | -1.38E-01 | 7.96E-01 |
| 36 | singlet | -33.514467 | 6.67 | 53800 | 185.876 | 5.38E-02 | 3.68E-01 | -4.34E-01 | -6.72E-02 | 5.74E-01 |
| 37 | singlet | -33.512538 | 6.72 | 54223 | 184.424 | 6.41E-03 | -8.50E-02 | -3.91E-03 | -1.78E-01 | 1.97E-01 |
| 38 | singlet | -33.510877 | 6.77 | 54588 | 183.193 | 2.37E-03 | 4.65E-02 | 8.27E-02 | 7.27E-02 | 1.19E-01 |
| 39 | singlet | -33.509376 | 6.81 | 54917 | 182.094 | 8.00E-02 | 2.64E-01 | 6.40E-01 | -1.11E-02 | 6.92E-01 |
| 40 | singlet | -33.507669 | 6.86 | 55292 | 180.860 | 6.59E-02 | -3.05E-01 | -5.18E-01 | 1.75E-01 | 6.26E-01 |
| 41 | singlet | -33.506715 | 6.88 | 55501 | 180.178 | 2.11E-02 | -2.96E-01 | 4.17E-02 | 1.88E-01 | 3.54E-01 |
| 42 | singlet | -33.506218 | 6.89 | 55610 | 179.824 | 2.08E-02 | -1.87E-01 | 2.96E-01 | -2.27E-02 | 3.51E-01 |
| 43 | singlet | -33.504438 | 6.94 | 56001 | 178.570 | 5.82E-03 | 1.48E-01 | -9.32E-02 | 6.02E-02 | 1.85E-01 |
| 44 | singlet | -33.503218 | 6.98 | 56269 | 177.720 | 7.39E-02 | -6.04E-01 | -2.07E-01 | -1.57E-01 | 6.57E-01 |
| 45 | singlet | -33.501845 | 7.01 | 56570 | 176.774 | 3.81E-03 | -1.11E-01 | -9.68E-02 | -1.80E-02 | 1.48E-01 |
| 46 | singlet | -33.499579 | 7.08 | 57067 | 175.233 | 1.72E-01 | 4.90E-01 | -8.66E-01 | 5.75E-02 | 9.97E-01 |
| 47 | singlet | -33.498721 | 7.10 | 57256 | 174.656 | 1.75E-02 | -2.81E-01 | 1.84E-02 | 1.46E-01 | 3.17E-01 |
| 48 | singlet | -33.497022 | 7.14 | 57629 | 173.527 | 1.09E-03 | 7.49E-02 | -2.33E-02 | -9.15E-03 | 7.89E-02 |
| 49 | singlet | -33.494865 | 7.20 | 58102 | 172.113 | 4.38E-02 | 2.43E-02 | 4.97E-01 | -5.42E-03 | 4.98E-01 |
| 50 | singlet | -33.494052 | 7.23 | 58281 | 171.586 | 8.35E-02 | -5.04E-01 | 4.49E-01 | -1.24E-01 | 6.87E-01 |
| 51 | singlet | -33.493219 | 7.25 | 58463 | 171.049 | 3.73E-02 | 3.57E-01 | -2.85E-01 | -3.50E-02 | 4.58E-01 |
| 52 | singlet | -33.492497 | 7.27 | 58622 | 170.587 | 8.21E-04 | -1.55E-02 | 6.12E-02 | -2.49E-02 | 6.78E-02 |
| 53 | singlet | -33.492385 | 7.27 | 58646 | 170.516 | 2.35E-02 | 3.26E-01 | -1.36E-01 | 8.05E-02 | 3.63E-01 |
| 54 | singlet | -33.490498 | 7.32 | 59061 | 169.320 | 1.99E-02 | -2.87E-01 | -1.53E-01 | 6.84E-02 | 3.33E-01 |
| 55 | singlet | -33.490034 | 7.34 | 59162 | 169.028 | 5.68E-02 | 9.31E-02 | 5.52E-01 | -5.34E-02 | 5.62E-01 |
| 56 | singlet | -33.488947 | 7.36 | 59401 | 168.350 | 4.60E-03 | -2.06E-02 | -1.47E-01 | -5.78E-02 | 1.59E-01 |
| 57 | singlet | -33.486559 | 7.43 | 59925 | 166.877 | 1.77E-01 | 6.19E-01 | -7.30E-01 | -2.39E-01 | 9.87E-01 |
| 58 | singlet | -33.485472 | 7.46 | 60164 | 166.215 | 9.96E-03 | -6.13E-02 | 2.21E-01 | 4.23E-02 | 2.33E-01 |
| 59 | singlet | -33.483991 | 7.50 | 60489 | 165.322 | 3.38E-02 | 3.90E-01 | -1.17E-01 | -1.33E-01 | 4.29E-01 |
| 60 | singlet | -33.482350 | 7.54 | 60849 | 164.344 | 1.34E-01 | -6.09E-01 | 5.27E-01 | 2.75E-01 | 8.51E-01 |
| 61 | singlet | -33.481976 | 7.55 | 60931 | 164.122 | 1.73E-01 | -4.52E-01 | 6.39E-01 | 5.69E-01 | 9.68E-01 |
| 62 | singlet | -33.481206 | 7.58 | 61100 | 163.668 | 7.61E-02 | 4.40E-01 | -4.60E-01 | -6.51E-02 | 6.40E-01 |
| 63 | singlet | -33.481096 | 7.58 | 61124 | 163.603 | 3.70E-02 | -1.36E-01 | 1.46E-01 | 3.99E-01 | 4.46E-01 |
| 64 | singlet | -33.479661 | 7.62 | 61439 | 162.765 | 3.51E-02 | -7.83E-02 | 2.60E-01 | 3.38E-01 | 4.34E-01 |
| 65 | singlet | -33.478827 | 7.64 | 61622 | 162.281 | 1.07E-01 | -6.66E-01 | -1.53E-01 | 3.23E-01 | 7.56E-01 |
| 66 | singlet | -33.478372 | 7.65 | 61722 | 162.019 | 9.57E-02 | -5.88E-01 | -2.07E-02 | 4.04E-01 | 7.14E-01 |
| 67 | singlet | -33.476989 | 7.69 | 62025 | 161.226 | 6.11E-02 | 4.37E-01 | 3.62E-01 | -4.10E-02 | 5.69E-01 |
| 68 | singlet | -33.476555 | 7.70 | 62121 | 160.979 | 1.32E-01 | -8.04E-01 | -1.23E-01 | 1.94E-01 | 8.36E-01 |
| 69 | singlet | -33.475356 | 7.73 | 62384 | 160.300 | 1.11E-02 | 1.44E-01 | -1.84E-02 | -1.94E-01 | 2.43E-01 |
| 70 | singlet | -33.474185 | 7.77 | 62641 | 159.642 | 9.97E-02 | 6.52E-01 | -1.42E-01 | -2.79E-01 | 7.24E-01 |
| 71 | singlet | -33.473229 | 7.79 | 62851 | 159.109 | 8.42E-02 | 6.50E-02 | 6.53E-01 | 9.71E-02 | 6.64E-01 |
| 72 | singlet | -33.471397 | 7.84 | 63253 | 158.098 | 3.07E-03 | 1.18E-02 | 1.09E-01 | 6.19E-02 | 1.26E-01 |
| 73 | singlet | -33.470462 | 7.87 | 63458 | 157.587 | 3.37E-01 | -9.48E-01 | -9.21E-01 | -3.38E-03 | 1.32 |
| 74 | singlet | -33.470069 | 7.88 | 63544 | 157.373 | 1.09E-01 | 4.86E-01 | 5.74E-01 | -5.86E-02 | 7.54E-01 |
| 75 | singlet | -33.469152 | 7.90 | 63745 | 156.876 | 4.04E-02 | 2.58E-01 | 3.76E-01 | -2.58E-02 | 4.57E-01 |
| 76 | singlet | -33.467877 | 7.94 | 64025 | 156.190 | 1.69E-02 | -2.25E-01 | -1.64E-01 | -9.68E-02 | 2.95E-01 |
| 77 | singlet | -33.467437 | 7.95 | 64122 | 155.955 | 3.44E-02 | -2.44E-01 | -3.20E-01 | 1.20E-01 | 4.20E-01 |
| 78 | singlet | -33.466084 | 7.99 | 64419 | 155.236 | 4.29E-03 | 3.12E-02 | -1.44E-01 | -1.06E-02 | 1.48E-01 |
| 79 | singlet | -33.465621 | 8.00 | 64520 | 154.991 | 4.00E-02 | -3.22E-01 | 3.16E-01 | -1.79E-02 | 4.52E-01 |
| 80 | singlet | -33.464992 | 8.02 | 64658 | 154.660 | 4.51E-02 | 2.51E-01 | 1.31E-01 | 3.86E-01 | 4.79E-01 |
| 81 | singlet | -33.464616 | 8.03 | 64741 | 154.463 | 1.08E-01 | 6.17E-01 | -4.06E-01 | -7.01E-02 | 7.42E-01 |
| 82 | singlet | -33.463975 | 8.04 | 64882 | 154.128 | 2.31E-02 | -5.79E-02 | 3.30E-01 | -7.15E-02 | 3.43E-01 |
| 83 | singlet | -33.462563 | 8.08 | 65192 | 153.396 | 1.59E-02 | 2.45E-01 | -1.39E-01 | -2.76E-02 | 2.83E-01 |
| 84 | singlet | -33.461887 | 8.10 | 65340 | 153.047 | 6.22E-02 | 3.84E-02 | -5.55E-01 | -5.80E-02 | 5.60E-01 |
| 85 | singlet | -33.461580 | 8.11 | 65407 | 152.890 | 1.87E-02 | -2.06E-01 | 2.18E-01 | 6.18E-02 | 3.07E-01 |
| 86 | singlet | -33.461106 | 8.12 | 65511 | 152.647 | 1.83E-02 | 2.48E-01 | 1.73E-01 | 2.69E-02 | 3.04E-01 |
| 87 | singlet | -33.459289 | 8.17 | 65910 | 151.723 | 1.12E-02 | -4.88E-02 | 1.39E-01 | 1.85E-01 | 2.37E-01 |
| 88 | singlet | -33.458609 | 8.19 | 66059 | 151.381 | 2.58E-02 | 1.62E-01 | -1.45E-01 | -2.85E-01 | 3.58E-01 |
| 89 | singlet | -33.458174 | 8.20 | 66155 | 151.162 | 4.55E-03 | 9.76E-02 | 3.14E-02 | 1.10E-01 | 1.50E-01 |
| 90 | singlet | -33.457055 | 8.23 | 66400 | 150.603 | 1.51E-02 | -2.39E-01 | 3.93E-02 | 1.27E-01 | 2.74E-01 |
| 91 | singlet | -33.456272 | 8.25 | 66572 | 150.215 | 7.79E-03 | 8.07E-03 | -1.89E-01 | -5.00E-02 | 1.96E-01 |
| 92 | singlet | -33.455806 | 8.27 | 66674 | 149.984 | 4.71E-03 | 1.19E-01 | -5.68E-02 | 7.66E-02 | 1.52E-01 |
| 93 | singlet | -33.454919 | 8.29 | 66869 | 149.548 | 2.52E-02 | -1.32E-02 | -8.97E-02 | -3.40E-01 | 3.52E-01 |
| 94 | singlet | -33.454753 | 8.30 | 66906 | 149.466 | 9.41E-03 | -7.36E-02 | -1.43E-01 | -1.42E-01 | 2.15E-01 |
| 95 | singlet | -33.453597 | 8.33 | 67159 | 148.901 | 3.51E-03 | 5.38E-02 | 2.27E-03 | -1.19E-01 | 1.31E-01 |
| 96 | singlet | -33.453137 | 8.34 | 67260 | 148.678 | 8.64E-03 | -2.00E-01 | 2.72E-02 | 3.92E-02 | 2.05E-01 |
| 97 | singlet | -33.452803 | 8.35 | 67334 | 148.516 | 1.06E-02 | 1.82E-01 | 1.30E-01 | 3.76E-02 | 2.27E-01 |
| 98 | singlet | -33.452053 | 8.37 | 67498 | 148.154 | 5.69E-04 | 8.67E-03 | -6.96E-03 | -5.15E-02 | 5.27E-02 |
| 99 | singlet | -33.451717 | 8.38 | 67572 | 147.992 | 2.30E-02 | 1.03E-01 | 2.88E-01 | 1.35E-01 | 3.34E-01 |
| 100 | singlet | -33.450486 | 8.41 | 67842 | 147.403 | 7.56E-03 | -1.88E-01 | -2.59E-03 | 3.28E-02 | 1.91E-01 |
eV cm-1 nm
Bandwidth:
min X:
max X:
Dominant contributions
SINGLET
1 singlet∆E (eV): 3.23Osc. strength : 4.91E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 69a | -7.5320 | 72a | -2.9682 | 2.73 |
| 71a | -6.3561 | 72a | -2.9682 | 93.49 |
2 singlet∆E (eV): 3.83Osc. strength : 4.01E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 67a | -7.8222 | 72a | -2.9682 | 11.82 |
| 69a | -7.5320 | 72a | -2.9682 | 42.34 |
| 70a | -7.4361 | 72a | -2.9682 | 4.09 |
| 71a | -6.3561 | 72a | -2.9682 | 1.25 |
| 71a | -6.3561 | 73a | -1.9427 | 36.88 |
3 singlet∆E (eV): 3.91Osc. strength : 9.19E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 69a | -7.5320 | 72a | -2.9682 | 2.28 |
| 69a | -7.5320 | 75a | -0.7339 | 1.02 |
| 70a | -7.4361 | 72a | -2.9682 | 87.95 |
| 71a | -6.3561 | 73a | -1.9427 | 2.54 |
| 71a | -6.3561 | 75a | -0.7339 | 3.99 |
4 singlet∆E (eV): 4.00Osc. strength : 2.22E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 67a | -7.8222 | 72a | -2.9682 | 41.84 |
| 68a | -7.6038 | 72a | -2.9682 | 38.75 |
| 71a | -6.3561 | 73a | -1.9427 | 12.71 |
| 71a | -6.3561 | 74a | -0.9328 | 1.7 |
5 singlet∆E (eV): 4.03Osc. strength : 3.31E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 67a | -7.8222 | 72a | -2.9682 | 32.9 |
| 68a | -7.6038 | 72a | -2.9682 | 51.99 |
| 69a | -7.5320 | 72a | -2.9682 | 1.21 |
| 71a | -6.3561 | 73a | -1.9427 | 8.35 |
| 71a | -6.3561 | 74a | -0.9328 | 2.93 |
6 singlet∆E (eV): 4.39Osc. strength : 1.70E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 65a | -8.5353 | 72a | -2.9682 | 4.93 |
| 66a | -8.3636 | 72a | -2.9682 | 57.36 |
| 67a | -7.8222 | 73a | -1.9427 | 25.75 |
| 67a | -7.8222 | 76a | -0.4449 | 1.22 |
| 69a | -7.5320 | 72a | -2.9682 | 1.2 |
| 69a | -7.5320 | 73a | -1.9427 | 6.03 |
7 singlet∆E (eV): 4.53Osc. strength : 5.86E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 62a | -9.7180 | 72a | -2.9682 | 1.93 |
| 65a | -8.5353 | 72a | -2.9682 | 1.71 |
| 67a | -7.8222 | 72a | -2.9682 | 8.22 |
| 68a | -7.6038 | 72a | -2.9682 | 1.04 |
| 69a | -7.5320 | 72a | -2.9682 | 41.48 |
| 71a | -6.3561 | 72a | -2.9682 | 1.02 |
| 71a | -6.3561 | 73a | -1.9427 | 30.77 |
| 71a | -6.3561 | 75a | -0.7339 | 1.29 |
| 71a | -6.3561 | 76a | -0.4449 | 5.33 |
8 singlet∆E (eV): 4.75Osc. strength : 1.11E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 65a | -8.5353 | 72a | -2.9682 | 1.19 |
| 66a | -8.3636 | 72a | -2.9682 | 29.05 |
| 67a | -7.8222 | 73a | -1.9427 | 33.1 |
| 67a | -7.8222 | 76a | -0.4449 | 1.23 |
| 68a | -7.6038 | 73a | -1.9427 | 1.46 |
| 69a | -7.5320 | 73a | -1.9427 | 24.9 |
| 71a | -6.3561 | 74a | -0.9328 | 5.32 |
9 singlet∆E (eV): 4.78Osc. strength : 4.21E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 66a | -8.3636 | 72a | -2.9682 | 2.34 |
| 67a | -7.8222 | 73a | -1.9427 | 2.23 |
| 68a | -7.6038 | 72a | -2.9682 | 4 |
| 68a | -7.6038 | 73a | -1.9427 | 19.45 |
| 68a | -7.6038 | 76a | -0.4449 | 1.66 |
| 69a | -7.5320 | 73a | -1.9427 | 1.63 |
| 71a | -6.3561 | 74a | -0.9328 | 65.56 |
10 singlet∆E (eV): 4.89Osc. strength : 6.96E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 70a | -7.4361 | 72a | -2.9682 | 2.66 |
| 70a | -7.4361 | 73a | -1.9427 | 68.45 |
| 71a | -6.3561 | 75a | -0.7339 | 24.29 |
11 singlet∆E (eV): 5.09Osc. strength : 3.48E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 65a | -8.5353 | 72a | -2.9682 | 45.79 |
| 66a | -8.3636 | 72a | -2.9682 | 5.91 |
| 67a | -7.8222 | 73a | -1.9427 | 5.26 |
| 69a | -7.5320 | 73a | -1.9427 | 12.32 |
| 71a | -6.3561 | 76a | -0.4449 | 7.52 |
| 71a | -6.3561 | 77a | -0.1509 | 17.29 |
12 singlet∆E (eV): 5.11Osc. strength : 5.80E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 65a | -8.5353 | 72a | -2.9682 | 23.58 |
| 67a | -7.8222 | 73a | -1.9427 | 22.97 |
| 68a | -7.6038 | 73a | -1.9427 | 3.93 |
| 69a | -7.5320 | 73a | -1.9427 | 42.44 |
13 singlet∆E (eV): 5.19Osc. strength : 6.13E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 65a | -8.5353 | 74a | -0.9328 | 1.01 |
| 66a | -8.3636 | 73a | -1.9427 | 1.61 |
| 67a | -7.8222 | 73a | -1.9427 | 1.43 |
| 68a | -7.6038 | 73a | -1.9427 | 64.26 |
| 69a | -7.5320 | 73a | -1.9427 | 2.29 |
| 69a | -7.5320 | 74a | -0.9328 | 5.77 |
| 71a | -6.3561 | 74a | -0.9328 | 17.57 |
| 71a | -6.3561 | 75a | -0.7339 | 1.54 |
14 singlet∆E (eV): 5.23Osc. strength : 4.67E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 68a | -7.6038 | 73a | -1.9427 | 1.14 |
| 70a | -7.4361 | 72a | -2.9682 | 1.32 |
| 70a | -7.4361 | 73a | -1.9427 | 25.2 |
| 70a | -7.4361 | 76a | -0.4449 | 1.71 |
| 70a | -7.4361 | 77a | -0.1509 | 3.97 |
| 71a | -6.3561 | 75a | -0.7339 | 60.05 |
15 singlet∆E (eV): 5.30Osc. strength : 7.66E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 65a | -8.5353 | 73a | -1.9427 | 8.09 |
| 66a | -8.3636 | 73a | -1.9427 | 80.28 |
| 66a | -8.3636 | 76a | -0.4449 | 2.44 |
| 67a | -7.8222 | 72a | -2.9682 | 2.36 |
| 68a | -7.6038 | 73a | -1.9427 | 1.48 |
16 singlet∆E (eV): 5.43Osc. strength : 7.46E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 64a | -9.0197 | 72a | -2.9682 | 61.94 |
| 65a | -8.5353 | 72a | -2.9682 | 1.08 |
| 69a | -7.5320 | 72a | -2.9682 | 1.14 |
| 71a | -6.3561 | 73a | -1.9427 | 1.2 |
| 71a | -6.3561 | 76a | -0.4449 | 25.4 |
| 71a | -6.3561 | 77a | -0.1509 | 4.78 |
17 singlet∆E (eV): 5.50Osc. strength : 4.27E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 64a | -9.0197 | 72a | -2.9682 | 32.28 |
| 65a | -8.5353 | 72a | -2.9682 | 1.49 |
| 65a | -8.5353 | 73a | -1.9427 | 6 |
| 68a | -7.6038 | 74a | -0.9328 | 2.11 |
| 69a | -7.5320 | 72a | -2.9682 | 1.56 |
| 69a | -7.5320 | 73a | -1.9427 | 1.36 |
| 71a | -6.3561 | 76a | -0.4449 | 48.7 |
18 singlet∆E (eV): 5.78Osc. strength : 2.64E-04
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 62a | -9.7180 | 72a | -2.9682 | 4.05 |
| 63a | -9.6525 | 72a | -2.9682 | 84.25 |
| 63a | -9.6525 | 73a | -1.9427 | 2.62 |
| 71a | -6.3561 | 77a | -0.1509 | 5.36 |
19 singlet∆E (eV): 5.81Osc. strength : 1.63E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 61a | -9.9522 | 72a | -2.9682 | 1.1 |
| 63a | -9.6525 | 72a | -2.9682 | 6.56 |
| 64a | -9.0197 | 72a | -2.9682 | 1.4 |
| 65a | -8.5353 | 72a | -2.9682 | 8.54 |
| 68a | -7.6038 | 74a | -0.9328 | 1.35 |
| 69a | -7.5320 | 73a | -1.9427 | 1.43 |
| 69a | -7.5320 | 74a | -0.9328 | 3.69 |
| 69a | -7.5320 | 76a | -0.4449 | 2.04 |
| 70a | -7.4361 | 75a | -0.7339 | 4.62 |
| 71a | -6.3561 | 77a | -0.1509 | 59.14 |
20 singlet∆E (eV): 5.95Osc. strength : 8.93E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 62a | -9.7180 | 72a | -2.9682 | 2.49 |
| 65a | -8.5353 | 73a | -1.9427 | 6.56 |
| 68a | -7.6038 | 73a | -1.9427 | 3.72 |
| 68a | -7.6038 | 76a | -0.4449 | 25.18 |
| 68a | -7.6038 | 77a | -0.1509 | 3.82 |
| 69a | -7.5320 | 74a | -0.9328 | 48.01 |
21 singlet∆E (eV): 5.98Osc. strength : 8.62E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 61a | -9.9522 | 72a | -2.9682 | 3.09 |
| 62a | -9.7180 | 72a | -2.9682 | 14.7 |
| 65a | -8.5353 | 73a | -1.9427 | 55.05 |
| 66a | -8.3636 | 73a | -1.9427 | 6.7 |
| 68a | -7.6038 | 74a | -0.9328 | 1.59 |
| 68a | -7.6038 | 76a | -0.4449 | 2.79 |
| 69a | -7.5320 | 74a | -0.9328 | 6.57 |
| 71a | -6.3561 | 76a | -0.4449 | 1.58 |
22 singlet∆E (eV): 6.02Osc. strength : 2.61E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 69a | -7.5320 | 75a | -0.7339 | 17.81 |
| 70a | -7.4361 | 74a | -0.9328 | 70.5 |
| 70a | -7.4361 | 76a | -0.4449 | 2.34 |
| 70a | -7.4361 | 77a | -0.1509 | 3.59 |
| 71a | -6.3561 | 75a | -0.7339 | 1.22 |
23 singlet∆E (eV): 6.14Osc. strength : 2.04E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 69a | -7.5320 | 75a | -0.7339 | 39.51 |
| 70a | -7.4361 | 74a | -0.9328 | 26.11 |
| 70a | -7.4361 | 76a | -0.4449 | 12.88 |
| 70a | -7.4361 | 77a | -0.1509 | 15.45 |
24 singlet∆E (eV): 6.17Osc. strength : 1.14E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 60a | -10.0786 | 72a | -2.9682 | 10.73 |
| 61a | -9.9522 | 72a | -2.9682 | 76.97 |
| 61a | -9.9522 | 73a | -1.9427 | 2.3 |
| 62a | -9.7180 | 72a | -2.9682 | 4.11 |
25 singlet∆E (eV): 6.26Osc. strength : 1.12E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 59a | -10.1468 | 72a | -2.9682 | 5.46 |
| 59a | -10.1468 | 73a | -1.9427 | 1.58 |
| 60a | -10.0786 | 72a | -2.9682 | 71.18 |
| 61a | -9.9522 | 72a | -2.9682 | 11.01 |
| 65a | -8.5353 | 73a | -1.9427 | 3.27 |
| 69a | -7.5320 | 76a | -0.4449 | 1.22 |
26 singlet∆E (eV): 6.32Osc. strength : 9.30E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 59a | -10.1468 | 72a | -2.9682 | 83.86 |
| 60a | -10.0786 | 72a | -2.9682 | 6.18 |
| 60a | -10.0786 | 73a | -1.9427 | 2.67 |
27 singlet∆E (eV): 6.37Osc. strength : 1.34E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 59a | -10.1468 | 72a | -2.9682 | 1.36 |
| 67a | -7.8222 | 74a | -0.9328 | 78.88 |
| 67a | -7.8222 | 75a | -0.7339 | 1.69 |
| 68a | -7.6038 | 75a | -0.7339 | 5.24 |
| 69a | -7.5320 | 74a | -0.9328 | 4.36 |
| 69a | -7.5320 | 76a | -0.4449 | 1.25 |
| 70a | -7.4361 | 75a | -0.7339 | 1.68 |
28 singlet∆E (eV): 6.40Osc. strength : 1.30E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 59a | -10.1468 | 72a | -2.9682 | 1.01 |
| 62a | -9.7180 | 72a | -2.9682 | 18.14 |
| 65a | -8.5353 | 73a | -1.9427 | 2.34 |
| 67a | -7.8222 | 74a | -0.9328 | 2.89 |
| 67a | -7.8222 | 75a | -0.7339 | 1.77 |
| 67a | -7.8222 | 76a | -0.4449 | 1.73 |
| 68a | -7.6038 | 74a | -0.9328 | 8.46 |
| 68a | -7.6038 | 75a | -0.7339 | 53.53 |
| 69a | -7.5320 | 76a | -0.4449 | 1.84 |
29 singlet∆E (eV): 6.40Osc. strength : 1.99E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 57a | -10.8349 | 72a | -2.9682 | 1.49 |
| 62a | -9.7180 | 72a | -2.9682 | 32.37 |
| 63a | -9.6525 | 72a | -2.9682 | 1.21 |
| 65a | -8.5353 | 73a | -1.9427 | 4.95 |
| 67a | -7.8222 | 74a | -0.9328 | 6.3 |
| 67a | -7.8222 | 76a | -0.4449 | 2.55 |
| 68a | -7.6038 | 74a | -0.9328 | 1.22 |
| 68a | -7.6038 | 75a | -0.7339 | 29.2 |
| 70a | -7.4361 | 75a | -0.7339 | 8.87 |
30 singlet∆E (eV): 6.44Osc. strength : 2.28E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 65a | -8.5353 | 75a | -0.7339 | 1.26 |
| 67a | -7.8222 | 74a | -0.9328 | 3.73 |
| 67a | -7.8222 | 75a | -0.7339 | 38.14 |
| 68a | -7.6038 | 74a | -0.9328 | 3.57 |
| 68a | -7.6038 | 75a | -0.7339 | 7.35 |
| 69a | -7.5320 | 75a | -0.7339 | 8.05 |
| 69a | -7.5320 | 76a | -0.4449 | 20.69 |
| 70a | -7.4361 | 75a | -0.7339 | 6.09 |
| 70a | -7.4361 | 76a | -0.4449 | 3.37 |
31 singlet∆E (eV): 6.47Osc. strength : 1.09E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 64a | -9.0197 | 73a | -1.9427 | 1.94 |
| 66a | -8.3636 | 75a | -0.7339 | 1.7 |
| 67a | -7.8222 | 75a | -0.7339 | 35.7 |
| 67a | -7.8222 | 76a | -0.4449 | 3.42 |
| 68a | -7.6038 | 74a | -0.9328 | 10.07 |
| 69a | -7.5320 | 75a | -0.7339 | 1.4 |
| 69a | -7.5320 | 76a | -0.4449 | 34.98 |
32 singlet∆E (eV): 6.52Osc. strength : 7.46E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 64a | -9.0197 | 73a | -1.9427 | 1.54 |
| 70a | -7.4361 | 75a | -0.7339 | 2.57 |
| 71a | -6.3561 | 78a | 0.9028 | 86.95 |
| 71a | -6.3561 | 80a | 1.4620 | 1.66 |
| 71a | -6.3561 | 81a | 1.5735 | 1.18 |
33 singlet∆E (eV): 6.58Osc. strength : 6.27E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 62a | -9.7180 | 73a | -1.9427 | 1.74 |
| 64a | -9.0197 | 73a | -1.9427 | 4.28 |
| 67a | -7.8222 | 75a | -0.7339 | 3.28 |
| 67a | -7.8222 | 76a | -0.4449 | 16.49 |
| 68a | -7.6038 | 74a | -0.9328 | 5.62 |
| 69a | -7.5320 | 75a | -0.7339 | 1.99 |
| 69a | -7.5320 | 77a | -0.1509 | 1.62 |
| 70a | -7.4361 | 76a | -0.4449 | 45.41 |
| 70a | -7.4361 | 77a | -0.1509 | 10.8 |
34 singlet∆E (eV): 6.62Osc. strength : 1.01E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 66a | -8.3636 | 77a | -0.1509 | 1.58 |
| 67a | -7.8222 | 73a | -1.9427 | 1.4 |
| 67a | -7.8222 | 75a | -0.7339 | 1.5 |
| 67a | -7.8222 | 76a | -0.4449 | 40.12 |
| 67a | -7.8222 | 77a | -0.1509 | 6.01 |
| 68a | -7.6038 | 74a | -0.9328 | 9.04 |
| 69a | -7.5320 | 77a | -0.1509 | 3.92 |
| 70a | -7.4361 | 76a | -0.4449 | 19.54 |
| 70a | -7.4361 | 77a | -0.1509 | 7.34 |
35 singlet∆E (eV): 6.64Osc. strength : 1.03E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 62a | -9.7180 | 72a | -2.9682 | 1.56 |
| 62a | -9.7180 | 73a | -1.9427 | 7.83 |
| 64a | -9.0197 | 73a | -1.9427 | 31.36 |
| 65a | -8.5353 | 74a | -0.9328 | 2.47 |
| 66a | -8.3636 | 74a | -0.9328 | 2.25 |
| 66a | -8.3636 | 76a | -0.4449 | 1.47 |
| 67a | -7.8222 | 74a | -0.9328 | 1.34 |
| 67a | -7.8222 | 76a | -0.4449 | 2.47 |
| 67a | -7.8222 | 77a | -0.1509 | 2.92 |
| 68a | -7.6038 | 74a | -0.9328 | 2.4 |
36 singlet∆E (eV): 6.67Osc. strength : 5.38E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 57a | -10.8349 | 72a | -2.9682 | 1.25 |
| 62a | -9.7180 | 73a | -1.9427 | 1.98 |
| 64a | -9.0197 | 73a | -1.9427 | 18.59 |
| 65a | -8.5353 | 74a | -0.9328 | 12.31 |
| 66a | -8.3636 | 74a | -0.9328 | 7.4 |
| 67a | -7.8222 | 76a | -0.4449 | 3.54 |
| 68a | -7.6038 | 76a | -0.4449 | 11.66 |
| 69a | -7.5320 | 74a | -0.9328 | 6.63 |
| 69a | -7.5320 | 77a | -0.1509 | 6.82 |
| 70a | -7.4361 | 75a | -0.7339 | 10.33 |
37 singlet∆E (eV): 6.72Osc. strength : 6.41E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 58a | -10.6405 | 72a | -2.9682 | 2.61 |
| 64a | -9.0197 | 73a | -1.9427 | 2.4 |
| 65a | -8.5353 | 74a | -0.9328 | 15.99 |
| 66a | -8.3636 | 74a | -0.9328 | 9.15 |
| 66a | -8.3636 | 76a | -0.4449 | 1.95 |
| 67a | -7.8222 | 76a | -0.4449 | 4.94 |
| 67a | -7.8222 | 77a | -0.1509 | 7.45 |
| 68a | -7.6038 | 76a | -0.4449 | 7.84 |
| 69a | -7.5320 | 74a | -0.9328 | 6.2 |
| 69a | -7.5320 | 77a | -0.1509 | 18.79 |
38 singlet∆E (eV): 6.77Osc. strength : 2.37E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 64a | -9.0197 | 73a | -1.9427 | 2.04 |
| 65a | -8.5353 | 74a | -0.9328 | 1.33 |
| 66a | -8.3636 | 74a | -0.9328 | 1.36 |
| 67a | -7.8222 | 76a | -0.4449 | 1.09 |
| 69a | -7.5320 | 77a | -0.1509 | 1.87 |
| 71a | -6.3561 | 78a | 0.9028 | 1.54 |
| 71a | -6.3561 | 79a | 1.0992 | 81.64 |
| 71a | -6.3561 | 83a | 1.6793 | 2.17 |
39 singlet∆E (eV): 6.81Osc. strength : 8.00E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 58a | -10.6405 | 72a | -2.9682 | 15.47 |
| 60a | -10.0786 | 73a | -1.9427 | 1.76 |
| 65a | -8.5353 | 76a | -0.4449 | 1.19 |
| 66a | -8.3636 | 73a | -1.9427 | 1.76 |
| 66a | -8.3636 | 74a | -0.9328 | 4.71 |
| 66a | -8.3636 | 76a | -0.4449 | 3.52 |
| 67a | -7.8222 | 77a | -0.1509 | 33.72 |
| 67a | -7.8222 | 80a | 1.4620 | 1.19 |
| 68a | -7.6038 | 74a | -0.9328 | 4.49 |
| 68a | -7.6038 | 77a | -0.1509 | 2.1 |
40 singlet∆E (eV): 6.86Osc. strength : 6.59E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 56a | -10.9182 | 72a | -2.9682 | 2.93 |
| 58a | -10.6405 | 72a | -2.9682 | 29.95 |
| 62a | -9.7180 | 73a | -1.9427 | 5.43 |
| 63a | -9.6525 | 73a | -1.9427 | 2.38 |
| 65a | -8.5353 | 75a | -0.7339 | 6.47 |
| 66a | -8.3636 | 75a | -0.7339 | 9.52 |
| 67a | -7.8222 | 76a | -0.4449 | 2.07 |
| 67a | -7.8222 | 77a | -0.1509 | 6.02 |
| 68a | -7.6038 | 76a | -0.4449 | 1.17 |
| 68a | -7.6038 | 77a | -0.1509 | 5.75 |
41 singlet∆E (eV): 6.88Osc. strength : 2.11E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 56a | -10.9182 | 72a | -2.9682 | 2.62 |
| 58a | -10.6405 | 72a | -2.9682 | 20.31 |
| 62a | -9.7180 | 73a | -1.9427 | 3.7 |
| 65a | -8.5353 | 75a | -0.7339 | 10.74 |
| 66a | -8.3636 | 74a | -0.9328 | 4.36 |
| 66a | -8.3636 | 75a | -0.7339 | 21.64 |
| 67a | -7.8222 | 75a | -0.7339 | 1.41 |
| 67a | -7.8222 | 77a | -0.1509 | 3.5 |
| 69a | -7.5320 | 75a | -0.7339 | 9.12 |
| 69a | -7.5320 | 76a | -0.4449 | 1.66 |
42 singlet∆E (eV): 6.89Osc. strength : 2.08E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 62a | -9.7180 | 73a | -1.9427 | 2.18 |
| 65a | -8.5353 | 74a | -0.9328 | 1.46 |
| 65a | -8.5353 | 75a | -0.7339 | 1.19 |
| 66a | -8.3636 | 74a | -0.9328 | 7.78 |
| 66a | -8.3636 | 75a | -0.7339 | 1.43 |
| 67a | -7.8222 | 76a | -0.4449 | 1.51 |
| 67a | -7.8222 | 77a | -0.1509 | 1.28 |
| 68a | -7.6038 | 76a | -0.4449 | 12.33 |
| 68a | -7.6038 | 77a | -0.1509 | 64.2 |
| 69a | -7.5320 | 76a | -0.4449 | 1.55 |
43 singlet∆E (eV): 6.94Osc. strength : 5.82E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 62a | -9.7180 | 73a | -1.9427 | 3.06 |
| 63a | -9.6525 | 73a | -1.9427 | 2.04 |
| 65a | -8.5353 | 74a | -0.9328 | 30.91 |
| 66a | -8.3636 | 74a | -0.9328 | 51.13 |
| 66a | -8.3636 | 75a | -0.7339 | 1.42 |
| 67a | -7.8222 | 77a | -0.1509 | 1.99 |
| 69a | -7.5320 | 76a | -0.4449 | 1.57 |
44 singlet∆E (eV): 6.98Osc. strength : 7.39E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 56a | -10.9182 | 72a | -2.9682 | 7.73 |
| 57a | -10.8349 | 72a | -2.9682 | 2.18 |
| 58a | -10.6405 | 72a | -2.9682 | 8.65 |
| 62a | -9.7180 | 73a | -1.9427 | 34.61 |
| 63a | -9.6525 | 73a | -1.9427 | 9.56 |
| 64a | -9.0197 | 73a | -1.9427 | 6.46 |
| 65a | -8.5353 | 74a | -0.9328 | 2.63 |
| 66a | -8.3636 | 74a | -0.9328 | 2.44 |
| 67a | -7.8222 | 76a | -0.4449 | 1.27 |
| 67a | -7.8222 | 77a | -0.1509 | 3.81 |
45 singlet∆E (eV): 7.01Osc. strength : 3.81E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 56a | -10.9182 | 73a | -1.9427 | 1.41 |
| 60a | -10.0786 | 73a | -1.9427 | 1.25 |
| 62a | -9.7180 | 73a | -1.9427 | 15.56 |
| 63a | -9.6525 | 72a | -2.9682 | 2.32 |
| 63a | -9.6525 | 73a | -1.9427 | 69.82 |
| 64a | -9.0197 | 73a | -1.9427 | 1.52 |
46 singlet∆E (eV): 7.08Osc. strength : 1.72E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 63a | -9.6525 | 73a | -1.9427 | 1.58 |
| 64a | -9.0197 | 73a | -1.9427 | 13.13 |
| 67a | -7.8222 | 76a | -0.4449 | 1.16 |
| 68a | -7.6038 | 74a | -0.9328 | 1.74 |
| 69a | -7.5320 | 76a | -0.4449 | 3.81 |
| 70a | -7.4361 | 75a | -0.7339 | 1.7 |
| 71a | -6.3561 | 78a | 0.9028 | 1.24 |
| 71a | -6.3561 | 80a | 1.4620 | 63.48 |
47 singlet∆E (eV): 7.10Osc. strength : 1.75E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 65a | -8.5353 | 75a | -0.7339 | 30.19 |
| 66a | -8.3636 | 75a | -0.7339 | 48.44 |
| 67a | -7.8222 | 75a | -0.7339 | 8.05 |
| 70a | -7.4361 | 77a | -0.1509 | 2.98 |
48 singlet∆E (eV): 7.14Osc. strength : 1.09E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 54a | -11.4147 | 72a | -2.9682 | 2.82 |
| 55a | -11.3121 | 72a | -2.9682 | 3.14 |
| 56a | -10.9182 | 72a | -2.9682 | 57.05 |
| 58a | -10.6405 | 72a | -2.9682 | 8.06 |
| 60a | -10.0786 | 73a | -1.9427 | 3.21 |
| 61a | -9.9522 | 73a | -1.9427 | 1.37 |
| 63a | -9.6525 | 73a | -1.9427 | 1.26 |
| 65a | -8.5353 | 75a | -0.7339 | 1.14 |
| 66a | -8.3636 | 75a | -0.7339 | 1.25 |
| 66a | -8.3636 | 76a | -0.4449 | 2.56 |
49 singlet∆E (eV): 7.20Osc. strength : 4.38E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 56a | -10.9182 | 72a | -2.9682 | 7.86 |
| 57a | -10.8349 | 72a | -2.9682 | 1.14 |
| 60a | -10.0786 | 73a | -1.9427 | 2.71 |
| 61a | -9.9522 | 73a | -1.9427 | 5.27 |
| 66a | -8.3636 | 76a | -0.4449 | 57.3 |
| 66a | -8.3636 | 77a | -0.1509 | 1.05 |
| 67a | -7.8222 | 77a | -0.1509 | 8.68 |
| 68a | -7.6038 | 74a | -0.9328 | 1.56 |
| 69a | -7.5320 | 77a | -0.1509 | 4.54 |
| 70a | -7.4361 | 75a | -0.7339 | 1.62 |
50 singlet∆E (eV): 7.23Osc. strength : 8.35E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 55a | -11.3121 | 72a | -2.9682 | 2.57 |
| 56a | -10.9182 | 72a | -2.9682 | 4.1 |
| 58a | -10.6405 | 72a | -2.9682 | 1.97 |
| 61a | -9.9522 | 73a | -1.9427 | 1.58 |
| 64a | -9.0197 | 73a | -1.9427 | 2.28 |
| 66a | -8.3636 | 77a | -0.1509 | 1.11 |
| 68a | -7.6038 | 74a | -0.9328 | 1.37 |
| 69a | -7.5320 | 76a | -0.4449 | 1.73 |
| 70a | -7.4361 | 75a | -0.7339 | 1.42 |
| 71a | -6.3561 | 80a | 1.4620 | 1.65 |
Warning: Σc2i < 50 %
51 singlet∆E (eV): 7.25Osc. strength : 3.73E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 57a | -10.8349 | 72a | -2.9682 | 1.07 |
| 69a | -7.5320 | 78a | 0.9028 | 1.63 |
| 71a | -6.3561 | 79a | 1.0992 | 2.06 |
| 71a | -6.3561 | 81a | 1.5735 | 43.33 |
| 71a | -6.3561 | 82a | 1.6567 | 3.21 |
| 71a | -6.3561 | 83a | 1.6793 | 38.61 |
52 singlet∆E (eV): 7.27Osc. strength : 8.21E-04
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 55a | -11.3121 | 72a | -2.9682 | 1.9 |
| 57a | -10.8349 | 72a | -2.9682 | 3.59 |
| 60a | -10.0786 | 73a | -1.9427 | 1.56 |
| 61a | -9.9522 | 72a | -2.9682 | 2.01 |
| 61a | -9.9522 | 73a | -1.9427 | 61.31 |
| 61a | -9.9522 | 76a | -0.4449 | 1.54 |
| 66a | -8.3636 | 76a | -0.4449 | 3.27 |
| 71a | -6.3561 | 81a | 1.5735 | 5.7 |
| 71a | -6.3561 | 82a | 1.6567 | 9.14 |
| 71a | -6.3561 | 83a | 1.6793 | 4.26 |
53 singlet∆E (eV): 7.27Osc. strength : 2.35E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 56a | -10.9182 | 72a | -2.9682 | 1.13 |
| 61a | -9.9522 | 73a | -1.9427 | 18.09 |
| 66a | -8.3636 | 76a | -0.4449 | 1.94 |
| 71a | -6.3561 | 80a | 1.4620 | 1.51 |
| 71a | -6.3561 | 81a | 1.5735 | 11.63 |
| 71a | -6.3561 | 82a | 1.6567 | 49.28 |
| 71a | -6.3561 | 83a | 1.6793 | 5.52 |
| 71a | -6.3561 | 86a | 2.3855 | 1.19 |
54 singlet∆E (eV): 7.32Osc. strength : 1.99E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 55a | -11.3121 | 72a | -2.9682 | 6.36 |
| 56a | -10.9182 | 72a | -2.9682 | 1.5 |
| 56a | -10.9182 | 73a | -1.9427 | 1.13 |
| 57a | -10.8349 | 72a | -2.9682 | 31.06 |
| 58a | -10.6405 | 72a | -2.9682 | 1.6 |
| 59a | -10.1468 | 73a | -1.9427 | 2.68 |
| 60a | -10.0786 | 73a | -1.9427 | 19.43 |
| 61a | -9.9522 | 73a | -1.9427 | 1.21 |
| 63a | -9.6525 | 73a | -1.9427 | 2.22 |
| 65a | -8.5353 | 76a | -0.4449 | 7.71 |
55 singlet∆E (eV): 7.34Osc. strength : 5.68E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -11.5521 | 72a | -2.9682 | 1.53 |
| 54a | -11.4147 | 72a | -2.9682 | 9.15 |
| 55a | -11.3121 | 72a | -2.9682 | 7.9 |
| 56a | -10.9182 | 72a | -2.9682 | 5.64 |
| 56a | -10.9182 | 73a | -1.9427 | 1.8 |
| 57a | -10.8349 | 72a | -2.9682 | 23.26 |
| 58a | -10.6405 | 73a | -1.9427 | 1.05 |
| 60a | -10.0786 | 73a | -1.9427 | 22 |
| 62a | -9.7180 | 73a | -1.9427 | 1.42 |
| 65a | -8.5353 | 76a | -0.4449 | 5.94 |
56 singlet∆E (eV): 7.36Osc. strength : 4.60E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 54a | -11.4147 | 72a | -2.9682 | 10.36 |
| 55a | -11.3121 | 72a | -2.9682 | 18.85 |
| 56a | -10.9182 | 72a | -2.9682 | 1.24 |
| 57a | -10.8349 | 72a | -2.9682 | 4.48 |
| 58a | -10.6405 | 72a | -2.9682 | 1.08 |
| 59a | -10.1468 | 73a | -1.9427 | 3.12 |
| 60a | -10.0786 | 73a | -1.9427 | 8.63 |
| 62a | -9.7180 | 72a | -2.9682 | 1.17 |
| 65a | -8.5353 | 76a | -0.4449 | 20.92 |
| 65a | -8.5353 | 77a | -0.1509 | 1.95 |
57 singlet∆E (eV): 7.43Osc. strength : 1.77E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -11.5521 | 72a | -2.9682 | 3.27 |
| 54a | -11.4147 | 72a | -2.9682 | 3.16 |
| 55a | -11.3121 | 72a | -2.9682 | 16.39 |
| 57a | -10.8349 | 72a | -2.9682 | 11.52 |
| 59a | -10.1468 | 73a | -1.9427 | 2.54 |
| 60a | -10.0786 | 73a | -1.9427 | 16.65 |
| 65a | -8.5353 | 74a | -0.9328 | 1.6 |
| 65a | -8.5353 | 76a | -0.4449 | 19.45 |
| 67a | -7.8222 | 77a | -0.1509 | 2.14 |
| 68a | -7.6038 | 76a | -0.4449 | 1.4 |
58 singlet∆E (eV): 7.46Osc. strength : 9.96E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -11.5521 | 72a | -2.9682 | 1.33 |
| 55a | -11.3121 | 72a | -2.9682 | 3.33 |
| 62a | -9.7180 | 73a | -1.9427 | 1.07 |
| 65a | -8.5353 | 76a | -0.4449 | 4.34 |
| 65a | -8.5353 | 77a | -0.1509 | 1.69 |
| 66a | -8.3636 | 76a | -0.4449 | 1.65 |
| 66a | -8.3636 | 77a | -0.1509 | 66.13 |
| 67a | -7.8222 | 77a | -0.1509 | 2.79 |
| 68a | -7.6038 | 74a | -0.9328 | 1.4 |
| 69a | -7.5320 | 76a | -0.4449 | 1.18 |
59 singlet∆E (eV): 7.50Osc. strength : 3.38E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 65a | -8.5353 | 75a | -0.7339 | 1.38 |
| 70a | -7.4361 | 78a | 0.9028 | 52.28 |
| 70a | -7.4361 | 79a | 1.0992 | 38.43 |
60 singlet∆E (eV): 7.54Osc. strength : 1.34E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 54a | -11.4147 | 72a | -2.9682 | 3.39 |
| 59a | -10.1468 | 73a | -1.9427 | 31.09 |
| 60a | -10.0786 | 73a | -1.9427 | 5.49 |
| 62a | -9.7180 | 73a | -1.9427 | 3.3 |
| 65a | -8.5353 | 74a | -0.9328 | 3.07 |
| 65a | -8.5353 | 77a | -0.1509 | 9.21 |
| 66a | -8.3636 | 74a | -0.9328 | 1.01 |
| 67a | -7.8222 | 76a | -0.4449 | 1.24 |
| 68a | -7.6038 | 74a | -0.9328 | 1.57 |
| 68a | -7.6038 | 76a | -0.4449 | 2.7 |
61 singlet∆E (eV): 7.55Osc. strength : 1.73E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 55a | -11.3121 | 72a | -2.9682 | 1.15 |
| 57a | -10.8349 | 72a | -2.9682 | 1.28 |
| 59a | -10.1468 | 73a | -1.9427 | 23.87 |
| 61a | -9.9522 | 74a | -0.9328 | 6.29 |
| 64a | -9.0197 | 74a | -0.9328 | 7.97 |
| 65a | -8.5353 | 74a | -0.9328 | 8.26 |
| 66a | -8.3636 | 74a | -0.9328 | 2.16 |
| 66a | -8.3636 | 76a | -0.4449 | 1.06 |
| 68a | -7.6038 | 76a | -0.4449 | 8.13 |
| 68a | -7.6038 | 77a | -0.1509 | 4.21 |
62 singlet∆E (eV): 7.58Osc. strength : 7.61E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 54a | -11.4147 | 72a | -2.9682 | 1.83 |
| 59a | -10.1468 | 73a | -1.9427 | 17.7 |
| 60a | -10.0786 | 73a | -1.9427 | 1.34 |
| 62a | -9.7180 | 73a | -1.9427 | 1.35 |
| 64a | -9.0197 | 74a | -0.9328 | 2.6 |
| 65a | -8.5353 | 77a | -0.1509 | 9.14 |
| 68a | -7.6038 | 78a | 0.9028 | 40.35 |
| 68a | -7.6038 | 79a | 1.0992 | 2.6 |
| 70a | -7.4361 | 75a | -0.7339 | 2.28 |
| 70a | -7.4361 | 79a | 1.0992 | 1.27 |
63 singlet∆E (eV): 7.58Osc. strength : 3.70E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 54a | -11.4147 | 72a | -2.9682 | 4.16 |
| 55a | -11.3121 | 72a | -2.9682 | 2.98 |
| 59a | -10.1468 | 73a | -1.9427 | 7.53 |
| 60a | -10.0786 | 73a | -1.9427 | 1.91 |
| 61a | -9.9522 | 74a | -0.9328 | 3.11 |
| 64a | -9.0197 | 74a | -0.9328 | 23.94 |
| 65a | -8.5353 | 74a | -0.9328 | 1.91 |
| 65a | -8.5353 | 75a | -0.7339 | 1.12 |
| 65a | -8.5353 | 76a | -0.4449 | 2.94 |
| 65a | -8.5353 | 77a | -0.1509 | 3.14 |
64 singlet∆E (eV): 7.62Osc. strength : 3.51E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -11.5521 | 72a | -2.9682 | 2.19 |
| 54a | -11.4147 | 72a | -2.9682 | 16.21 |
| 55a | -11.3121 | 72a | -2.9682 | 6.62 |
| 61a | -9.9522 | 74a | -0.9328 | 1.6 |
| 64a | -9.0197 | 74a | -0.9328 | 55.63 |
| 65a | -8.5353 | 74a | -0.9328 | 1.61 |
| 65a | -8.5353 | 77a | -0.1509 | 3.04 |
| 68a | -7.6038 | 76a | -0.4449 | 2.19 |
65 singlet∆E (eV): 7.64Osc. strength : 1.07E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -11.5521 | 72a | -2.9682 | 9.96 |
| 54a | -11.4147 | 72a | -2.9682 | 1.29 |
| 62a | -9.7180 | 75a | -0.7339 | 3.39 |
| 63a | -9.6525 | 74a | -0.9328 | 1.06 |
| 63a | -9.6525 | 75a | -0.7339 | 46.11 |
| 64a | -9.0197 | 75a | -0.7339 | 4.25 |
| 65a | -8.5353 | 75a | -0.7339 | 9.39 |
| 65a | -8.5353 | 77a | -0.1509 | 1.13 |
| 67a | -7.8222 | 75a | -0.7339 | 1.02 |
| 68a | -7.6038 | 78a | 0.9028 | 1.08 |
66 singlet∆E (eV): 7.65Osc. strength : 9.57E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -11.5521 | 72a | -2.9682 | 37.19 |
| 54a | -11.4147 | 72a | -2.9682 | 14.29 |
| 57a | -10.8349 | 72a | -2.9682 | 1.2 |
| 58a | -10.6405 | 72a | -2.9682 | 1.06 |
| 58a | -10.6405 | 73a | -1.9427 | 2.28 |
| 59a | -10.1468 | 73a | -1.9427 | 1.2 |
| 63a | -9.6525 | 75a | -0.7339 | 2.36 |
| 64a | -9.0197 | 74a | -0.9328 | 5.96 |
| 65a | -8.5353 | 75a | -0.7339 | 6.94 |
| 65a | -8.5353 | 76a | -0.4449 | 1.68 |
67 singlet∆E (eV): 7.69Osc. strength : 6.11E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -11.5521 | 72a | -2.9682 | 2.27 |
| 54a | -11.4147 | 72a | -2.9682 | 3.39 |
| 55a | -11.3121 | 72a | -2.9682 | 2.26 |
| 61a | -9.9522 | 74a | -0.9328 | 1.48 |
| 65a | -8.5353 | 75a | -0.7339 | 1.23 |
| 65a | -8.5353 | 76a | -0.4449 | 2.15 |
| 67a | -7.8222 | 78a | 0.9028 | 1.38 |
| 69a | -7.5320 | 78a | 0.9028 | 69.41 |
| 69a | -7.5320 | 81a | 1.5735 | 1.23 |
| 71a | -6.3561 | 79a | 1.0992 | 1.21 |
68 singlet∆E (eV): 7.70Osc. strength : 1.32E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -11.5521 | 72a | -2.9682 | 3.76 |
| 61a | -9.9522 | 74a | -0.9328 | 2.52 |
| 63a | -9.6525 | 75a | -0.7339 | 39.2 |
| 64a | -9.0197 | 75a | -0.7339 | 7.42 |
| 65a | -8.5353 | 75a | -0.7339 | 13.39 |
| 66a | -8.3636 | 75a | -0.7339 | 4.36 |
| 69a | -7.5320 | 75a | -0.7339 | 1.72 |
| 69a | -7.5320 | 78a | 0.9028 | 1.88 |
| 70a | -7.4361 | 77a | -0.1509 | 7.82 |
| 70a | -7.4361 | 79a | 1.0992 | 2.85 |
69 singlet∆E (eV): 7.73Osc. strength : 1.11E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -11.5521 | 72a | -2.9682 | 11.46 |
| 54a | -11.4147 | 72a | -2.9682 | 14.17 |
| 55a | -11.3121 | 72a | -2.9682 | 13.35 |
| 58a | -10.6405 | 73a | -1.9427 | 1.67 |
| 61a | -9.9522 | 74a | -0.9328 | 22.06 |
| 62a | -9.7180 | 73a | -1.9427 | 1.42 |
| 64a | -9.0197 | 74a | -0.9328 | 1.68 |
| 64a | -9.0197 | 75a | -0.7339 | 5.96 |
| 64a | -9.0197 | 76a | -0.4449 | 3.41 |
| 69a | -7.5320 | 78a | 0.9028 | 6.82 |
70 singlet∆E (eV): 7.77Osc. strength : 9.97E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -11.5521 | 72a | -2.9682 | 1.02 |
| 61a | -9.9522 | 74a | -0.9328 | 27.61 |
| 64a | -9.0197 | 75a | -0.7339 | 57 |
| 65a | -8.5353 | 74a | -0.9328 | 1.5 |
| 68a | -7.6038 | 79a | 1.0992 | 1.05 |
| 70a | -7.4361 | 77a | -0.1509 | 1.1 |
71 singlet∆E (eV): 7.79Osc. strength : 8.42E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -11.5521 | 72a | -2.9682 | 4.31 |
| 54a | -11.4147 | 72a | -2.9682 | 7.42 |
| 55a | -11.3121 | 72a | -2.9682 | 4.2 |
| 57a | -10.8349 | 72a | -2.9682 | 1.04 |
| 61a | -9.9522 | 74a | -0.9328 | 23.62 |
| 62a | -9.7180 | 74a | -0.9328 | 2.13 |
| 64a | -9.0197 | 75a | -0.7339 | 20.99 |
| 65a | -8.5353 | 74a | -0.9328 | 3.64 |
| 65a | -8.5353 | 77a | -0.1509 | 7.8 |
| 68a | -7.6038 | 76a | -0.4449 | 2.3 |
72 singlet∆E (eV): 7.84Osc. strength : 3.07E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 52a | -11.8322 | 72a | -2.9682 | 1.6 |
| 53a | -11.5521 | 72a | -2.9682 | 2.81 |
| 56a | -10.9182 | 73a | -1.9427 | 10.34 |
| 56a | -10.9182 | 74a | -0.9328 | 1.17 |
| 58a | -10.6405 | 73a | -1.9427 | 9.11 |
| 58a | -10.6405 | 74a | -0.9328 | 1.29 |
| 59a | -10.1468 | 74a | -0.9328 | 8.87 |
| 60a | -10.0786 | 74a | -0.9328 | 45.1 |
| 60a | -10.0786 | 76a | -0.4449 | 1.33 |
| 62a | -9.7180 | 74a | -0.9328 | 5.04 |
73 singlet∆E (eV): 7.87Osc. strength : 3.37E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -11.5521 | 72a | -2.9682 | 4.2 |
| 56a | -10.9182 | 73a | -1.9427 | 2 |
| 58a | -10.6405 | 73a | -1.9427 | 6.81 |
| 59a | -10.1468 | 74a | -0.9328 | 1.04 |
| 60a | -10.0786 | 74a | -0.9328 | 4.79 |
| 61a | -9.9522 | 74a | -0.9328 | 1.31 |
| 62a | -9.7180 | 74a | -0.9328 | 1.29 |
| 63a | -9.6525 | 74a | -0.9328 | 1.85 |
| 65a | -8.5353 | 73a | -1.9427 | 1.16 |
| 65a | -8.5353 | 76a | -0.4449 | 13.46 |
Warning: Σc2i < 50 %
74 singlet∆E (eV): 7.88Osc. strength : 1.09E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 52a | -11.8322 | 72a | -2.9682 | 3.99 |
| 53a | -11.5521 | 72a | -2.9682 | 3.61 |
| 56a | -10.9182 | 73a | -1.9427 | 15.79 |
| 58a | -10.6405 | 73a | -1.9427 | 9.78 |
| 59a | -10.1468 | 74a | -0.9328 | 3.31 |
| 60a | -10.0786 | 73a | -1.9427 | 1.98 |
| 60a | -10.0786 | 74a | -0.9328 | 13.24 |
| 60a | -10.0786 | 76a | -0.4449 | 1.11 |
| 62a | -9.7180 | 74a | -0.9328 | 3.15 |
| 63a | -9.6525 | 76a | -0.4449 | 1.33 |
75 singlet∆E (eV): 7.90Osc. strength : 4.04E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 65a | -8.5353 | 76a | -0.4449 | 2.86 |
| 68a | -7.6038 | 74a | -0.9328 | 2.23 |
| 69a | -7.5320 | 78a | 0.9028 | 3.09 |
| 69a | -7.5320 | 79a | 1.0992 | 12.59 |
| 71a | -6.3561 | 84a | 2.2156 | 50.31 |
| 71a | -6.3561 | 85a | 2.2666 | 11.69 |
76 singlet∆E (eV): 7.94Osc. strength : 1.69E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 64a | -9.0197 | 76a | -0.4449 | 1.28 |
| 65a | -8.5353 | 77a | -0.1509 | 3.04 |
| 68a | -7.6038 | 79a | 1.0992 | 1.84 |
| 69a | -7.5320 | 78a | 0.9028 | 1.64 |
| 69a | -7.5320 | 79a | 1.0992 | 47.59 |
| 69a | -7.5320 | 81a | 1.5735 | 1.54 |
| 70a | -7.4361 | 78a | 0.9028 | 8.06 |
| 70a | -7.4361 | 79a | 1.0992 | 9.48 |
| 70a | -7.4361 | 81a | 1.5735 | 1.85 |
| 71a | -6.3561 | 81a | 1.5735 | 1.12 |
77 singlet∆E (eV): 7.95Osc. strength : 3.44E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 65a | -8.5353 | 77a | -0.1509 | 1.95 |
| 68a | -7.6038 | 78a | 0.9028 | 1.17 |
| 69a | -7.5320 | 79a | 1.0992 | 18.17 |
| 70a | -7.4361 | 78a | 0.9028 | 28.05 |
| 70a | -7.4361 | 79a | 1.0992 | 28.54 |
| 70a | -7.4361 | 81a | 1.5735 | 7.05 |
| 71a | -6.3561 | 84a | 2.2156 | 1.66 |
78 singlet∆E (eV): 7.99Osc. strength : 4.29E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 52a | -11.8322 | 72a | -2.9682 | 48.27 |
| 52a | -11.8322 | 73a | -1.9427 | 1.49 |
| 56a | -10.9182 | 73a | -1.9427 | 3.25 |
| 58a | -10.6405 | 73a | -1.9427 | 1.03 |
| 59a | -10.1468 | 75a | -0.7339 | 18.32 |
| 60a | -10.0786 | 75a | -0.7339 | 3.83 |
| 63a | -9.6525 | 77a | -0.1509 | 2.8 |
| 65a | -8.5353 | 77a | -0.1509 | 1.05 |
| 67a | -7.8222 | 78a | 0.9028 | 1.66 |
| 67a | -7.8222 | 80a | 1.4620 | 2.97 |
79 singlet∆E (eV): 8.00Osc. strength : 4.00E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 52a | -11.8322 | 72a | -2.9682 | 1.78 |
| 56a | -10.9182 | 73a | -1.9427 | 1.76 |
| 64a | -9.0197 | 76a | -0.4449 | 3.42 |
| 65a | -8.5353 | 77a | -0.1509 | 9.46 |
| 66a | -8.3636 | 77a | -0.1509 | 1.2 |
| 68a | -7.6038 | 79a | 1.0992 | 5.78 |
| 69a | -7.5320 | 79a | 1.0992 | 4.41 |
| 70a | -7.4361 | 75a | -0.7339 | 1.49 |
| 70a | -7.4361 | 78a | 0.9028 | 1.63 |
| 71a | -6.3561 | 85a | 2.2666 | 48 |
80 singlet∆E (eV): 8.02Osc. strength : 4.51E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 62a | -9.7180 | 74a | -0.9328 | 3.35 |
| 63a | -9.6525 | 74a | -0.9328 | 1.21 |
| 65a | -8.5353 | 74a | -0.9328 | 1.46 |
| 65a | -8.5353 | 77a | -0.1509 | 4.67 |
| 68a | -7.6038 | 76a | -0.4449 | 1.25 |
| 68a | -7.6038 | 78a | 0.9028 | 6.71 |
| 68a | -7.6038 | 79a | 1.0992 | 55.95 |
| 68a | -7.6038 | 80a | 1.4620 | 1.3 |
| 68a | -7.6038 | 81a | 1.5735 | 7.64 |
| 71a | -6.3561 | 85a | 2.2666 | 2.59 |
81 singlet∆E (eV): 8.03Osc. strength : 1.08E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 50a | -12.2222 | 72a | -2.9682 | 1.35 |
| 57a | -10.8349 | 73a | -1.9427 | 1.27 |
| 58a | -10.6405 | 73a | -1.9427 | 15.98 |
| 62a | -9.7180 | 73a | -1.9427 | 1.05 |
| 64a | -9.0197 | 76a | -0.4449 | 14.74 |
| 65a | -8.5353 | 77a | -0.1509 | 7.51 |
| 66a | -8.3636 | 77a | -0.1509 | 1.93 |
| 67a | -7.8222 | 77a | -0.1509 | 1.14 |
| 67a | -7.8222 | 78a | 0.9028 | 7.91 |
| 67a | -7.8222 | 80a | 1.4620 | 7.08 |
82 singlet∆E (eV): 8.04Osc. strength : 2.31E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 50a | -12.2222 | 72a | -2.9682 | 3.02 |
| 53a | -11.5521 | 73a | -1.9427 | 1.17 |
| 54a | -11.4147 | 73a | -1.9427 | 1.96 |
| 55a | -11.3121 | 73a | -1.9427 | 1.12 |
| 56a | -10.9182 | 73a | -1.9427 | 10.68 |
| 58a | -10.6405 | 73a | -1.9427 | 14.19 |
| 62a | -9.7180 | 74a | -0.9328 | 1.15 |
| 64a | -9.0197 | 76a | -0.4449 | 1.5 |
| 65a | -8.5353 | 77a | -0.1509 | 6.15 |
| 69a | -7.5320 | 79a | 1.0992 | 2.98 |
Warning: Σc2i < 50 %
83 singlet∆E (eV): 8.08Osc. strength : 1.59E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 50a | -12.2222 | 72a | -2.9682 | 2.12 |
| 52a | -11.8322 | 72a | -2.9682 | 2.81 |
| 53a | -11.5521 | 73a | -1.9427 | 1.1 |
| 54a | -11.4147 | 73a | -1.9427 | 3.03 |
| 55a | -11.3121 | 73a | -1.9427 | 1.82 |
| 56a | -10.9182 | 73a | -1.9427 | 14.79 |
| 58a | -10.6405 | 73a | -1.9427 | 2.83 |
| 63a | -9.6525 | 74a | -0.9328 | 1.38 |
| 63a | -9.6525 | 76a | -0.4449 | 1.05 |
| 63a | -9.6525 | 77a | -0.1509 | 1.38 |
Warning: Σc2i < 50 %
84 singlet∆E (eV): 8.10Osc. strength : 6.22E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 50a | -12.2222 | 72a | -2.9682 | 1.07 |
| 52a | -11.8322 | 72a | -2.9682 | 11.76 |
| 58a | -10.6405 | 73a | -1.9427 | 8.03 |
| 59a | -10.1468 | 75a | -0.7339 | 9.99 |
| 60a | -10.0786 | 75a | -0.7339 | 2.33 |
| 64a | -9.0197 | 76a | -0.4449 | 21.47 |
| 67a | -7.8222 | 78a | 0.9028 | 3.09 |
| 67a | -7.8222 | 80a | 1.4620 | 3.26 |
| 67a | -7.8222 | 83a | 1.6793 | 1.49 |
| 69a | -7.5320 | 80a | 1.4620 | 1.58 |
85 singlet∆E (eV): 8.11Osc. strength : 1.87E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 52a | -11.8322 | 72a | -2.9682 | 14.95 |
| 59a | -10.1468 | 75a | -0.7339 | 35.86 |
| 60a | -10.0786 | 75a | -0.7339 | 8.57 |
| 62a | -9.7180 | 75a | -0.7339 | 1.01 |
| 64a | -9.0197 | 76a | -0.4449 | 1.52 |
| 67a | -7.8222 | 78a | 0.9028 | 2.02 |
| 67a | -7.8222 | 80a | 1.4620 | 1.83 |
| 70a | -7.4361 | 78a | 0.9028 | 1.03 |
| 70a | -7.4361 | 79a | 1.0992 | 1.5 |
| 70a | -7.4361 | 81a | 1.5735 | 1.41 |
86 singlet∆E (eV): 8.12Osc. strength : 1.83E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 52a | -11.8322 | 72a | -2.9682 | 2 |
| 54a | -11.4147 | 72a | -2.9682 | 1.14 |
| 56a | -10.9182 | 73a | -1.9427 | 1.23 |
| 58a | -10.6405 | 73a | -1.9427 | 1.98 |
| 59a | -10.1468 | 75a | -0.7339 | 2.17 |
| 62a | -9.7180 | 74a | -0.9328 | 5.41 |
| 64a | -9.0197 | 76a | -0.4449 | 33.97 |
| 65a | -8.5353 | 77a | -0.1509 | 7.58 |
| 67a | -7.8222 | 78a | 0.9028 | 4.25 |
| 67a | -7.8222 | 83a | 1.6793 | 1.13 |
87 singlet∆E (eV): 8.17Osc. strength : 1.12E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 52a | -11.8322 | 72a | -2.9682 | 1.21 |
| 59a | -10.1468 | 75a | -0.7339 | 1.64 |
| 63a | -9.6525 | 74a | -0.9328 | 4.1 |
| 63a | -9.6525 | 76a | -0.4449 | 1.34 |
| 63a | -9.6525 | 77a | -0.1509 | 1.97 |
| 67a | -7.8222 | 78a | 0.9028 | 1.24 |
| 70a | -7.4361 | 78a | 0.9028 | 1.21 |
| 70a | -7.4361 | 79a | 1.0992 | 5.22 |
| 70a | -7.4361 | 81a | 1.5735 | 63.19 |
| 70a | -7.4361 | 82a | 1.6567 | 5.79 |
88 singlet∆E (eV): 8.19Osc. strength : 2.58E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 56a | -10.9182 | 73a | -1.9427 | 1.31 |
| 59a | -10.1468 | 75a | -0.7339 | 1.09 |
| 62a | -9.7180 | 74a | -0.9328 | 27.81 |
| 63a | -9.6525 | 74a | -0.9328 | 34.9 |
| 63a | -9.6525 | 76a | -0.4449 | 1.67 |
| 63a | -9.6525 | 77a | -0.1509 | 2.71 |
| 64a | -9.0197 | 77a | -0.1509 | 1.09 |
| 68a | -7.6038 | 76a | -0.4449 | 1.4 |
| 68a | -7.6038 | 79a | 1.0992 | 1.36 |
| 68a | -7.6038 | 80a | 1.4620 | 6.97 |
89 singlet∆E (eV): 8.20Osc. strength : 4.55E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 50a | -12.2222 | 72a | -2.9682 | 1.2 |
| 56a | -10.9182 | 73a | -1.9427 | 1.29 |
| 59a | -10.1468 | 74a | -0.9328 | 1.39 |
| 60a | -10.0786 | 74a | -0.9328 | 5.68 |
| 62a | -9.7180 | 74a | -0.9328 | 30.26 |
| 63a | -9.6525 | 74a | -0.9328 | 12.39 |
| 63a | -9.6525 | 76a | -0.4449 | 6.46 |
| 63a | -9.6525 | 77a | -0.1509 | 9.26 |
| 67a | -7.8222 | 78a | 0.9028 | 10.3 |
| 67a | -7.8222 | 83a | 1.6793 | 1.55 |
90 singlet∆E (eV): 8.23Osc. strength : 1.51E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 50a | -12.2222 | 72a | -2.9682 | 4.88 |
| 51a | -12.0797 | 72a | -2.9682 | 6 |
| 55a | -11.3121 | 73a | -1.9427 | 1.23 |
| 56a | -10.9182 | 73a | -1.9427 | 2.47 |
| 57a | -10.8349 | 73a | -1.9427 | 8.48 |
| 58a | -10.6405 | 73a | -1.9427 | 2.69 |
| 64a | -9.0197 | 77a | -0.1509 | 3.83 |
| 67a | -7.8222 | 78a | 0.9028 | 6.23 |
| 67a | -7.8222 | 83a | 1.6793 | 1.03 |
| 69a | -7.5320 | 80a | 1.4620 | 6.16 |
Warning: Σc2i < 50 %
91 singlet∆E (eV): 8.25Osc. strength : 7.79E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 50a | -12.2222 | 72a | -2.9682 | 12.03 |
| 51a | -12.0797 | 72a | -2.9682 | 6.79 |
| 54a | -11.4147 | 73a | -1.9427 | 3.18 |
| 55a | -11.3121 | 73a | -1.9427 | 1.54 |
| 56a | -10.9182 | 73a | -1.9427 | 2.05 |
| 57a | -10.8349 | 73a | -1.9427 | 13.98 |
| 58a | -10.6405 | 73a | -1.9427 | 4.02 |
| 62a | -9.7180 | 76a | -0.4449 | 1.08 |
| 63a | -9.6525 | 74a | -0.9328 | 5.18 |
| 64a | -9.0197 | 77a | -0.1509 | 8.36 |
92 singlet∆E (eV): 8.27Osc. strength : 4.71E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 56a | -10.9182 | 73a | -1.9427 | 3.35 |
| 57a | -10.8349 | 73a | -1.9427 | 2.35 |
| 62a | -9.7180 | 74a | -0.9328 | 1.25 |
| 63a | -9.6525 | 74a | -0.9328 | 4.18 |
| 64a | -9.0197 | 76a | -0.4449 | 1.49 |
| 64a | -9.0197 | 77a | -0.1509 | 2.6 |
| 65a | -8.5353 | 77a | -0.1509 | 1.33 |
| 67a | -7.8222 | 78a | 0.9028 | 27.68 |
| 67a | -7.8222 | 80a | 1.4620 | 8.5 |
| 67a | -7.8222 | 82a | 1.6567 | 1.89 |
93 singlet∆E (eV): 8.29Osc. strength : 2.52E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 51a | -12.0797 | 72a | -2.9682 | 2.39 |
| 57a | -10.8349 | 73a | -1.9427 | 4.87 |
| 62a | -9.7180 | 74a | -0.9328 | 2.16 |
| 63a | -9.6525 | 74a | -0.9328 | 1.13 |
| 64a | -9.0197 | 77a | -0.1509 | 2.78 |
| 67a | -7.8222 | 78a | 0.9028 | 3.27 |
| 68a | -7.6038 | 80a | 1.4620 | 13.95 |
| 68a | -7.6038 | 81a | 1.5735 | 2.42 |
| 68a | -7.6038 | 82a | 1.6567 | 45.46 |
| 69a | -7.5320 | 80a | 1.4620 | 3.75 |
94 singlet∆E (eV): 8.30Osc. strength : 9.41E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 50a | -12.2222 | 72a | -2.9682 | 5.26 |
| 51a | -12.0797 | 72a | -2.9682 | 19.72 |
| 55a | -11.3121 | 73a | -1.9427 | 4.15 |
| 57a | -10.8349 | 73a | -1.9427 | 18.47 |
| 62a | -9.7180 | 74a | -0.9328 | 5.11 |
| 63a | -9.6525 | 74a | -0.9328 | 1.5 |
| 64a | -9.0197 | 77a | -0.1509 | 17.7 |
| 65a | -8.5353 | 77a | -0.1509 | 1.29 |
| 67a | -7.8222 | 78a | 0.9028 | 1.25 |
| 68a | -7.6038 | 82a | 1.6567 | 1.48 |
95 singlet∆E (eV): 8.33Osc. strength : 3.51E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 51a | -12.0797 | 72a | -2.9682 | 5.28 |
| 59a | -10.1468 | 75a | -0.7339 | 1.3 |
| 62a | -9.7180 | 75a | -0.7339 | 33.55 |
| 68a | -7.6038 | 82a | 1.6567 | 3.07 |
| 70a | -7.4361 | 80a | 1.4620 | 39.93 |
| 70a | -7.4361 | 82a | 1.6567 | 1.41 |
| 70a | -7.4361 | 83a | 1.6793 | 1.4 |
96 singlet∆E (eV): 8.34Osc. strength : 8.64E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 49a | -12.3635 | 72a | -2.9682 | 1.07 |
| 50a | -12.2222 | 72a | -2.9682 | 9.47 |
| 51a | -12.0797 | 72a | -2.9682 | 32.2 |
| 51a | -12.0797 | 73a | -1.9427 | 1.64 |
| 54a | -11.4147 | 73a | -1.9427 | 1.04 |
| 55a | -11.3121 | 73a | -1.9427 | 7.31 |
| 58a | -10.6405 | 73a | -1.9427 | 1.57 |
| 61a | -9.9522 | 76a | -0.4449 | 8.58 |
| 61a | -9.9522 | 77a | -0.1509 | 1.36 |
| 62a | -9.7180 | 75a | -0.7339 | 2.07 |
97 singlet∆E (eV): 8.35Osc. strength : 1.06E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 50a | -12.2222 | 72a | -2.9682 | 1.82 |
| 51a | -12.0797 | 72a | -2.9682 | 1.22 |
| 54a | -11.4147 | 73a | -1.9427 | 1.66 |
| 57a | -10.8349 | 73a | -1.9427 | 18.99 |
| 63a | -9.6525 | 74a | -0.9328 | 1.6 |
| 63a | -9.6525 | 77a | -0.1509 | 1.08 |
| 64a | -9.0197 | 77a | -0.1509 | 16.14 |
| 67a | -7.8222 | 79a | 1.0992 | 18.75 |
| 67a | -7.8222 | 83a | 1.6793 | 6.19 |
| 68a | -7.6038 | 82a | 1.6567 | 3.48 |
98 singlet∆E (eV): 8.37Osc. strength : 5.69E-04
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 51a | -12.0797 | 72a | -2.9682 | 2.43 |
| 52a | -11.8322 | 72a | -2.9682 | 1.07 |
| 62a | -9.7180 | 74a | -0.9328 | 1.27 |
| 63a | -9.6525 | 74a | -0.9328 | 17.31 |
| 63a | -9.6525 | 76a | -0.4449 | 25.05 |
| 63a | -9.6525 | 77a | -0.1509 | 24.23 |
| 67a | -7.8222 | 80a | 1.4620 | 1.72 |
| 67a | -7.8222 | 83a | 1.6793 | 2.2 |
| 68a | -7.6038 | 82a | 1.6567 | 1.29 |
| 69a | -7.5320 | 80a | 1.4620 | 2.94 |
99 singlet∆E (eV): 8.38Osc. strength : 2.30E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 50a | -12.2222 | 72a | -2.9682 | 12.72 |
| 51a | -12.0797 | 72a | -2.9682 | 2.66 |
| 57a | -10.8349 | 73a | -1.9427 | 11.4 |
| 63a | -9.6525 | 74a | -0.9328 | 1.09 |
| 63a | -9.6525 | 76a | -0.4449 | 1.84 |
| 63a | -9.6525 | 77a | -0.1509 | 1.93 |
| 64a | -9.0197 | 77a | -0.1509 | 11.4 |
| 67a | -7.8222 | 79a | 1.0992 | 1.27 |
| 67a | -7.8222 | 80a | 1.4620 | 2.25 |
| 67a | -7.8222 | 83a | 1.6793 | 1.44 |
Warning: Σc2i < 50 %
100 singlet∆E (eV): 8.41Osc. strength : 7.56E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 55a | -11.3121 | 73a | -1.9427 | 1 |
| 57a | -10.8349 | 73a | -1.9427 | 5.52 |
| 62a | -9.7180 | 75a | -0.7339 | 1.54 |
| 64a | -9.0197 | 77a | -0.1509 | 4.01 |
| 65a | -8.5353 | 78a | 0.9028 | 1.74 |
| 65a | -8.5353 | 79a | 1.0992 | 1.2 |
| 67a | -7.8222 | 79a | 1.0992 | 36.08 |
| 67a | -7.8222 | 80a | 1.4620 | 2.83 |
| 67a | -7.8222 | 83a | 1.6793 | 1.07 |
| 69a | -7.5320 | 80a | 1.4620 | 8.92 |
Final results
| Total Energy | -918.63243088 | Eh |
| Final Single Point Energy | -918.51386212 | |
| Nuclear Repulsion | 1485.78236468 | Eh |
Report data
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