210 significant shell pairs computed in 0.000107 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.428134 seconds ****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 2 ---------------------- ---------------------- Number of spin-up electron 2 Number of spin-down electron 0 Total number of electron 2 ---------------------- ---------------------- Number of core electron 0 Number of Rydberg electron 0 ---------------------- ------------------ Molecular geometry ------------------ Atom n. 1 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 0.0000000000 Atom n. 2 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 5.1967468450 ------------------ Nuclear repulsion energy = 0.1924280766 ------------------ Gaussian basis set ------------------ Atom n. 1 number of shells 10 ------------------ s-type shell with K = 6 Exponents Contraction 82.6400000000 0.0020060000 12.4100000000 0.0153430000 2.8240000000 0.0755790000 0.7977000000 0.2568750000 0.2581000000 0.4973680000 0.0898900000 0.2961330000 s-type shell with K = 1 Exponents Contraction 0.7977000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.2581000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0898900000 1.0000000000 p-type shell with K = 1 Exponents Contraction 2.2920000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.8380000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.2920000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 2.0620000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.6620000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 1.3970000000 1.0000000000 ------------------ Atom n. 2 number of shells 10 ------------------ s-type shell with K = 6 Exponents Contraction 82.6400000000 0.0020060000 12.4100000000 0.0153430000 2.8240000000 0.0755790000 0.7977000000 0.2568750000 0.2581000000 0.4973680000 0.0898900000 0.2961330000 s-type shell with K = 1 Exponents Contraction 0.7977000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.2581000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0898900000 1.0000000000 p-type shell with K = 1 Exponents Contraction 2.2920000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.8380000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.2920000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 2.0620000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.6620000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 1.3970000000 1.0000000000 ------------------ Number of shells 20 ------------------ ------------------ Number of basis functions 70 ------------------ Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 1.056 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9883515214 | -0.6285625585 | 1.000000 | | 2 | -0.9973700206 | -0.6288215761 | 0.020063 | | 3 | -0.9984541963 | -0.6285393046 | 0.008047 | | 4 | -0.9986017620 | -0.6284114254 | 0.003188 | | 5 | -0.9986229263 | -0.6283619113 | 0.001257 | | 6 | -0.9986260361 | -0.6283428496 | 0.000495 | | 7 | -0.9986264996 | -0.6283354442 | 0.000195 | | 8 | -0.9986265695 | -0.6283325492 | 0.000077 | | 9 | -0.9986265802 | -0.6283314141 | 0.000030 | | 10 | -0.9986265819 | -0.6283309686 | 0.000012 | | 11 | -0.9986265821 | -0.6283307937 | 0.000005 | | 12 | -0.9986265822 | -0.6283307250 | 0.000002 | | 13 | -0.9986265822 | -0.6283306981 | 0.000001 | | 14 | -0.9986265822 | -0.6283306875 | 0.000000 | | 15 | -0.9986265822 | -0.6283306834 | 0.000000 | | 16 | -0.9986265822 | -0.6283306817 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.3816085694 au One-electron a energy: -1.3816085694 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.0086992887 au Kinetic a energy: 1.0086992887 au Kinetic b energy: 0.0000000000 au Potential energy: -2.3903078580 au Potential a energy: -2.3903078580 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.1905539106 au Two-electron aa energy: 0.1905539106 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.8188845923 au Hartree aa energy: 0.8188845923 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6283306817 au Exchange a energy: -0.6283306817 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.1910546588 au Nuclear repulsion: 0.1924280766 au UHF energy: -0.9986265822 au ------------------------------------------------- UHF HOMO a energy: -13.105646 eV UHF LUMO a energy: 6.595903 eV UHF HOMOa-LUMOa gap: 19.701549 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: 0.687684 eV UHF HOMOb-LUMOb gap : 0.000000 eV ------------------------------------------------- S (exact) : 3.000000 S : 3.000000 (exact) : 2.000000 : 2.000000 ------------------------------------------------- Dipole moment (Debye) X Y Z Tot. 0.000000 0.000000 -0.000001 0.000001 ------------------------------------------------- ----------------------------------------- UHF spin-up orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.69739685 -0.73502455 0.03121225 -0.08566148 -0.14283471 2 -0.00424409 0.00274938 0.17734692 -0.17834623 -0.06628762 3 -0.00460794 0.00330816 -1.85641951 1.92281880 0.36521819 4 -0.01274593 -0.00950835 1.29022755 -1.69400763 -0.13654734 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 0.00030493 -0.00016745 -0.03444281 0.01924976 0.44203342 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 -0.00022417 0.00164876 0.13140079 -0.06061232 -1.59786291 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 0.00272855 0.00242043 -0.07027521 0.04050651 0.95317642 14 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-0.00434401 0.00000000 0.00000000 0.00000000 0.00000000 58 0.00000000 0.14697249 -0.08943047 -3.22187199 3.36099256 59 -0.01053303 0.00000000 0.00000000 0.00000000 0.00000000 60 0.00000000 0.22703976 -0.13966647 -3.28489610 3.29632565 61 1.38457617 0.00000000 0.00000000 0.00000000 0.00000000 62 1.50139360 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 -1.64742568 -1.62070547 -0.03161475 -0.03463946 64 0.61920129 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.62065413 0.00000000 0.00000000 0.00000000 0.00000000 67 3.35721815 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 -1.64742568 -1.62070547 -0.03161475 -0.03463946 69 1.50491634 0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000000 -3.70930699 -3.60038043 -0.04155814 -0.04615120 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.51887714 2 -0.48162360 3 0.24239497 4 0.25949584 5 0.39411508 6 0.44960482 7 0.44960482 8 0.50792553 9 0.50792553 10 0.67206354 11 1.07892702 12 1.16720843 13 1.79315211 14 1.79315211 15 1.82177530 16 1.85464025 17 1.85464025 18 1.85854511 19 2.06017979 20 2.06017979 21 2.06328568 22 2.06760176 23 2.06760176 24 2.06938658 25 2.06938658 26 2.08866301 27 2.08866301 28 2.31001753 29 3.04555770 30 3.09781877 31 4.41151868 32 4.41151868 33 4.45814682 34 4.45814682 35 4.51626941 36 4.52040394 37 6.05575976 38 6.05575976 39 6.05577805 40 6.05577805 41 6.05588390 42 6.05588390 43 6.05588432 44 6.05588432 45 6.05593009 46 6.05593009 47 6.05619506 48 6.05619506 49 6.06022265 50 6.06770422 51 8.10085513 52 8.11479800 53 8.11479800 54 8.12158388 55 8.12158388 56 8.12264426 57 8.12264426 58 8.13143525 59 8.13143525 60 8.20991556 61 9.63050728 62 9.66397081 63 9.69317036 64 9.69317036 65 9.71351961 66 9.71351961 67 9.74315694 68 9.75609641 69 22.42528470 70 22.58473524 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 0.02527191 2 0.07973028 3 0.35604272 4 0.36249269 5 0.46885457 6 0.51513147 7 0.51513147 8 0.57566259 9 0.57566259 10 0.73915650 11 1.17730579 12 1.26178822 13 1.86359325 14 1.86359325 15 1.89178046 16 1.91837424 17 1.92214419 18 1.92214419 19 2.10563561 20 2.10563561 21 2.11174293 22 2.11258826 23 2.11258826 24 2.11433656 25 2.11433656 26 2.13388774 27 2.13388774 28 2.35805772 29 3.12254571 30 3.17193964 31 4.46040003 32 4.46040003 33 4.50614143 34 4.50614143 35 4.56381400 36 4.56709765 37 6.08762014 38 6.08762014 39 6.08763163 40 6.08763163 41 6.08774630 42 6.08774630 43 6.08774664 44 6.08774664 45 6.08780989 46 6.08780989 47 6.08803259 48 6.08803259 49 6.09211630 50 6.09947100 51 8.14551621 52 8.15928341 53 8.15928341 54 8.16598897 55 8.16598897 56 8.16703579 57 8.16703579 58 8.17574663 59 8.17574663 60 8.25374280 61 9.69235726 62 9.72502778 63 9.73657819 64 9.73657819 65 9.75668759 66 9.75668759 67 9.78685768 68 9.79938450 69 22.43741899 70 22.59694870 Total CPU time for UHF = 1.291 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 14.812 seconds ************************************************ | One-shot G0W0 calculation | | *** Unrestricted version *** | ************************************************ Tamm-Dancoff approximation activated! ------------------------------------------------------------- RPA@UHF calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.742617 | 20.207643 | | 2 | 0.750816 | 20.430753 | | 3 | 0.799249 | 21.748672 | | 4 | 0.806111 | 21.935404 | | 5 | 0.901772 | 24.538468 | | 6 | 0.948995 | 25.823476 | | 7 | 0.951444 | 25.890121 | | 8 | 0.951444 | 25.890121 | | 9 | 0.977770 | 26.606471 | | 10 | 0.977770 | 26.606471 | | 11 | 1.050083 | 28.574226 | | 12 | 1.050083 | 28.574226 | | 13 | 1.064447 | 28.965065 | | 14 | 1.064447 | 28.965065 | | 15 | 1.193526 | 32.477488 | | 16 | 1.222185 | 33.257338 | | 17 | 1.591254 | 43.300222 | | 18 | 1.615784 | 43.967731 | | 19 | 1.709162 | 46.508656 | | 20 | 1.733846 | 47.180365 | ------------------------------------------------------------- *** Quasiparticle energies obtained by linearization *** -------------------------------------------------------------------------------------------------------------------------------- Unrestricted one-shot G0W0 calculation (eV) -------------------------------------------------------------------------------------------------------------------------------- | | e_HF | Sig_c | Z | e_QP | | #| up dw | up dw | up dw | up dw | -------------------------------------------------------------------------------------------------------------------------------- | 1| -14.119366 0.687684| 0.052980 -0.766679| 0.963654 0.982245| -14.068312 -0.065383| | 2| -13.105646 2.169571| 0.010062 -0.828859| 0.964252 0.980567| -13.095943 1.356820| | 3| 6.595903 9.688416| -0.167982 -0.939005| 0.993633 0.971194| 6.428991 8.776460| | 4| 7.061241 9.863928| -0.135860 -0.976926| 0.994896 0.969786| 6.926075 8.916519| | 5| 10.724418 12.758183| -0.314575 -0.661492| 0.989347 0.975976| 10.413194 12.112583| | 6| 12.234370 14.017441| -0.286553 -0.560279| 0.990634 0.979578| 11.950501 13.468605| | 7| 12.234370 14.017441| -0.286553 -0.560279| 0.990634 0.979578| 11.950501 13.468605| | 8| 13.821358 15.664577| -0.320900 -0.620671| 0.989556 0.975926| 13.503809 15.058848| | 9| 13.821358 15.664577| -0.320900 -0.620671| 0.989556 0.975926| 13.503809 15.058848| | 10| 18.287781 20.113473| -0.431595 -0.805446| 0.984769 0.947705| 17.862759 19.350147| | 11| 29.359100 32.036122| 0.367311 3.366408| 0.299765 0.069556| 29.469206 32.270276| | 12| 31.761359 34.335006| -0.653512 -0.668743| 0.810876 0.294769| 31.231442 34.137881| | 13| 48.794154 50.710955| -0.777635 -0.957340| 0.932742 0.919561| 48.068821 49.830623| | 14| 48.794154 50.710955| -0.777635 -0.957340| 0.932742 0.919561| 48.068821 49.830623| | 15| 49.573031 51.477968| -0.844812 -0.908735| 0.761147 0.855051| 48.930005 50.700953| | 16| 50.467332 52.201622| -0.907381 -1.678858| 0.938680 0.317396| 49.615591 51.668759| | 17| 50.467332 52.304208| -0.907381 -1.105145| 0.938680 0.923483| 49.615591 51.283626| | 18| 50.573588 52.304208| -2.045926 -1.105145| 0.152211 0.923483| 50.262175 51.283626| | 19| 56.060347 57.297263| -0.599273 -0.643194| 0.754843 0.907572| 55.607990 56.713519| | 20| 56.060347 57.297263| -0.599273 -0.643194| 0.754843 0.907572| 55.607990 56.713519| | 21| 56.144863 57.463452| -0.559073 -0.697048| 0.816389 0.607336| 55.688442 57.040109| | 22| 56.262310 57.486455| -0.571142 -0.671450| 0.955000 0.950182| 55.716869 56.848454| | 23| 56.262310 57.486455| -0.571142 -0.671450| 0.955000 0.950182| 55.716869 56.848454| | 24| 56.310877 57.534028| -0.565750 -0.665520| 0.954341 0.949445| 55.770958 56.902154| | 25| 56.310877 57.534028| -0.565750 -0.665520| 0.954341 0.949445| 55.770958 56.902154| | 26| 56.835416 58.066043| -0.547523 -0.642966| 0.930368 0.921129| 56.326018 57.473788| | 27| 56.835416 58.066043| -0.547523 -0.642966| 0.930368 0.921129| 56.326018 57.473788| | 28| 62.858779 64.166019| -1.137236 -1.153862| 0.648949 0.596874| 62.120771 63.477308| | 29| 82.873846 84.968797| 0.542948 0.251064| 0.259597 0.316391| 83.014794 85.048231| | 30| 84.295942 86.312874| 0.353153 -0.031157| 0.534175 0.437606| 84.484588 86.299240| | 31| 120.043538 121.373667| -0.659357 -0.745255| 0.770897 0.823861| 119.535241 120.759681| | 32| 120.043538 121.373667| -0.659357 -0.745255| 0.770897 0.823861| 119.535241 120.759681| | 33| 121.312354 122.618354| -0.753123 -0.793016| 0.732056 0.853436| 120.761026 121.941566| | 34| 121.312354 122.618354| -0.753123 -0.793016| 0.732056 0.853436| 120.761026 121.941566| | 35| 122.893950 124.187705| -0.568046 -0.604810| 0.911462 0.848671| 122.376198 123.674420| | 36| 123.006457 124.277057| -0.571406 -0.603488| 0.906202 0.877222| 122.488647 123.747664| | 37| 164.785617 165.652582| -0.769443 -0.808056| 0.959760 0.957604| 164.047136 164.878784| | 38| 164.785617 165.652582| -0.769443 -0.808056| 0.959760 0.957604| 164.047136 164.878784| | 39| 164.786114 165.652894| -0.769650 -0.808245| 0.959760 0.957607| 164.047435 164.878912| | 40| 164.786114 165.652894| -0.769650 -0.808245| 0.959760 0.957607| 164.047435 164.878912| | 41| 164.788994 165.656015| -0.770651 -0.809442| 0.960021 0.957875| 164.049153 164.880671| | 42| 164.788994 165.656015| -0.770651 -0.809442| 0.960021 0.957875| 164.049153 164.880671| | 43| 164.789006 165.656024| -0.770647 -0.809437| 0.960020 0.957874| 164.049169 164.880685| | 44| 164.789006 165.656024| -0.770647 -0.809437| 0.960020 0.957874| 164.049169 164.880685| | 45| 164.790251 165.657745| -0.761741 -0.802107| 0.927554 0.946865| 164.083696 164.898257| | 46| 164.790251 165.657745| -0.761741 -0.802107| 0.927554 0.946865| 164.083696 164.898257| | 47| 164.797461 165.663805| -0.762248 -0.800221| 0.958277 0.955924| 164.067017 164.898854| | 48| 164.797461 165.663805| -0.762248 -0.800221| 0.958277 0.955924| 164.067017 164.898854| | 49| 164.907058 165.774928| -0.755320 -0.790452| 0.954021 0.953153| 164.186467 165.021507| | 50| 165.110642 165.975060| -0.768111 -0.802911| 0.952704 0.952276| 164.378860 165.210468| | 51| 220.435496 221.650786| -2.026564 -2.107868| 0.863874 0.850155| 218.684801 219.858771| | 52| 220.814901 222.025411| -2.149469 -2.243430| 0.851002 0.853953| 218.985698 220.109626| | 53| 220.814901 222.025411| -2.149469 -2.243430| 0.851002 0.853953| 218.985698 220.109626| | 54| 220.999554 222.207878| -2.219923 -2.315266| 0.867358 0.860576| 219.074085 220.215416| | 55| 220.999554 222.207878| -2.219923 -2.315266| 0.867358 0.860576| 219.074085 220.215416| | 56| 221.028408 222.236363| -2.223750 -2.319257| 0.866871 0.860055| 219.100704 220.241674| | 57| 221.028408 222.236363| -2.223750 -2.319257| 0.866871 0.860055| 219.100704 220.241674| | 58| 221.267623 222.473398| -2.201962 -2.296775| 0.863684 0.855995| 219.365824 220.507369| | 59| 221.267623 222.473398| -2.201962 -2.296775| 0.863684 0.855995| 219.365824 220.507369| | 60| 223.403181 224.595781| -2.403716 -2.488545| 0.784111 0.722390| 221.518401 222.798081| | 61| 262.059451 263.742475| -2.551722 -2.727079| 0.775227 0.821341| 260.081288 261.502614| | 62| 262.970040 264.631485| -2.825240 -3.071605| 0.768615 0.573615| 260.798519 262.869566| | 63| 263.764600 264.945788| -1.689528 -1.749694| 0.914185 0.909249| 262.220060 263.354880| | 64| 263.764600 264.945788| -1.689528 -1.749694| 0.914185 0.909249| 262.220060 263.354880| | 65| 264.318332 265.492992| -1.702856 -1.760118| 0.832389 0.811452| 262.900893 264.064740| | 66| 264.318332 265.492992| -1.702856 -1.760118| 0.832389 0.811452| 262.900893 264.064740| | 67| 265.124804 266.313962| -1.719835 -1.825652| 0.884153 0.878811| 263.604207 264.709558| | 68| 265.476905 266.654834| -1.767165 -1.854121| 0.877613 0.874470| 263.926018 265.033461| | 69| 610.223079 610.553269| -0.930027 -0.933614| 0.968667 0.968430| 609.322193 609.649129| | 70| 614.561949 614.894294| -1.099077 -1.104102| 0.956261 0.955873| 613.510944 613.838912| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -0.065383 eV UG0W0 HOMO-LUMO gap : -0.065383 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.027067 au RPA@UG0W0 correlation energy: -0.028441 au GM@UG0W0 total energy : -1.053072 au GM@UG0W0 correlation energy: -0.054445 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.020439 | 0.556168 | | 2 | 0.024233 | 0.659427 | | 3 | 0.329964 | 8.978782 | | 4 | 0.334757 | 9.109194 | | 5 | 0.456848 | 12.431474 | | 6 | 0.458933 | 12.488207 | | 7 | 0.582333 | 15.846075 | | 8 | 0.590672 | 16.073004 | | 9 | 0.590672 | 16.073004 | | 10 | 0.598061 | 16.274060 | | 11 | 0.598061 | 16.274060 | | 12 | 0.606382 | 16.500495 | | 13 | 0.654867 | 17.819847 | | 14 | 0.656848 | 17.873746 | | 15 | 0.839799 | 22.852106 | | 16 | 0.839799 | 22.852106 | | 17 | 0.848534 | 23.089776 | | 18 | 0.848534 | 23.089776 | | 19 | 0.917688 | 24.971558 | | 20 | 0.946693 | 25.760816 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 0.556168 eV f = 0.0000 = 0.0042 ------------------------------------------------------------- 1A -> 2B = -0.556799 1A -> 4B = 0.261407 2A -> 1B = -0.728935 2A -> 3B = 0.282150 ------------------------------------------------------------- Excitation n. 2: 0.659427 eV f = 0.0000 = 1.9966 ------------------------------------------------------------- 1A -> 1B = -0.655346 1A -> 3B = 0.265673 2A -> 2B = -0.638120 2A -> 4B = 0.287095 ------------------------------------------------------------- Excitation n. 3: 8.978782 eV f = 0.0000 = 0.2070 ------------------------------------------------------------- 1A -> 1B = -0.716081 1A -> 5B = 0.158918 2A -> 2B = 0.671986 ------------------------------------------------------------- Excitation n. 4: 9.109194 eV f = 0.0000 = 0.2314 ------------------------------------------------------------- 1A -> 2B = -0.704061 1A -> 4B = 0.165532 2A -> 1B = 0.658920 2A -> 3B = 0.111388 2A -> 5B = -0.166977 ------------------------------------------------------------- Excitation n. 5: 12.431474 eV f = 0.0000 = 1.0020 ------------------------------------------------------------- 1A -> 1B = -0.225726 1A -> 3B = -0.592730 2A -> 2B = -0.334104 2A -> 4B = -0.680809 ------------------------------------------------------------- Excitation n. 6: 12.488207 eV f = 0.0000 = 0.9715 ------------------------------------------------------------- 1A -> 2B = 0.391617 1A -> 4B = 0.542747 2A -> 1B = 0.176421 2A -> 3B = 0.704454 ------------------------------------------------------------- Excitation n. 7: 15.846075 eV f = 0.0000 = 0.9253 ------------------------------------------------------------- 1A -> 2B = -0.175113 1A -> 4B = 0.122113 1A -> 10B = 0.308250 2A -> 3B = -0.126078 2A -> 5B = 0.914943 ------------------------------------------------------------- Excitation n. 8: 16.073004 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.559967 2A -> 6B = 0.602709 2A -> 7B = 0.557824 ------------------------------------------------------------- Excitation n. 9: 16.073004 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 9B = -0.559967 2A -> 6B = 0.557824 2A -> 7B = -0.602709 ------------------------------------------------------------- Excitation n. 10: 16.274060 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.505122 1A -> 7B = -0.532731 2A -> 8B = 0.659929 2A -> 9B = -0.141977 ------------------------------------------------------------- Excitation n. 11: 16.274060 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.532731 1A -> 7B = -0.505122 2A -> 8B = -0.141977 2A -> 9B = -0.659929 ------------------------------------------------------------- Excitation n. 12: 16.500495 eV f = 0.0000 = 0.9237 ------------------------------------------------------------- 1A -> 3B = 0.167309 1A -> 5B = -0.891425 2A -> 2B = 0.158759 2A -> 4B = -0.119287 2A -> 10B = -0.360999 ------------------------------------------------------------- Excitation n. 13: 17.819847 eV f = 0.0000 = 0.8885 ------------------------------------------------------------- 1A -> 3B = 0.733864 1A -> 5B = 0.196362 2A -> 4B = -0.643897 ------------------------------------------------------------- Excitation n. 14: 17.873746 eV f = 0.0000 = 0.8866 ------------------------------------------------------------- 1A -> 4B = -0.759149 2A -> 3B = 0.620116 2A -> 5B = 0.167037 ------------------------------------------------------------- Excitation n. 15: 22.852106 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.606609 1A -> 7B = -0.301597 2A -> 8B = -0.728251 2A -> 9B = -0.101654 ------------------------------------------------------------- Excitation n. 16: 22.852106 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.301597 1A -> 7B = 0.606609 2A -> 8B = 0.101654 2A -> 9B = -0.728251 ------------------------------------------------------------- Excitation n. 17: 23.089776 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.820477 2A -> 6B = 0.448336 2A -> 7B = 0.349901 ------------------------------------------------------------- Excitation n. 18: 23.089776 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 9B = -0.820477 2A -> 6B = -0.349901 2A -> 7B = 0.448336 ------------------------------------------------------------- Excitation n. 19: 24.971558 eV f = 0.0000 = 0.9947 ------------------------------------------------------------- 1A -> 5B = -0.363567 2A -> 10B = 0.923887 ------------------------------------------------------------- Excitation n. 20: 25.760816 eV f = 0.0000 = 0.9949 ------------------------------------------------------------- 1A -> 10B = -0.943060 2A -> 5B = 0.307058 Thomas-Reiche-Kuhn sum rule = 0.000000 ------------------------------------------------------------------------------- Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000 Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000 Tr@BSE@UG0W0 correlation energy = 0.0000000000 Tr@BSE@UG0W0 total energy = -0.9986265822 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.552 seconds Total CPU time for QuAcK = 17.713 seconds