210 significant shell pairs computed in 0.000094 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.506766 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 4.7243153136 ------------------ Nuclear repulsion energy = 0.2116708843 ------------------ 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 = 1.080 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9853492722 | -0.6342431852 | 1.000000 | | 2 | -0.9958401338 | -0.6324281683 | 0.021934 | | 3 | -0.9971005629 | -0.6313896592 | 0.008546 | | 4 | -0.9972670656 | -0.6309717122 | 0.003301 | | 5 | -0.9972900294 | -0.6308100475 | 0.001272 | | 6 | -0.9972932665 | -0.6307475435 | 0.000490 | | 7 | -0.9972937293 | -0.6307233048 | 0.000189 | | 8 | -0.9972937962 | -0.6307138879 | 0.000073 | | 9 | -0.9972938061 | -0.6307102265 | 0.000029 | | 10 | -0.9972938075 | -0.6307088026 | 0.000011 | | 11 | -0.9972938077 | -0.6307082488 | 0.000004 | | 12 | -0.9972938078 | -0.6307080335 | 0.000002 | | 13 | -0.9972938078 | -0.6307079498 | 0.000001 | | 14 | -0.9972938078 | -0.6307079172 | 0.000000 | | 15 | -0.9972938078 | -0.6307079046 | 0.000000 | | 16 | -0.9972938078 | -0.6307078997 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.4169370914 au One-electron a energy: -1.4169370914 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.0156542158 au Kinetic a energy: 1.0156542158 au Kinetic b energy: 0.0000000000 au Potential energy: -2.4325913072 au Potential a energy: -2.4325913072 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.2079723994 au Two-electron aa energy: 0.2079723994 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.8386802991 au Hartree aa energy: 0.8386802991 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6307078997 au Exchange a energy: -0.6307078997 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.2089646920 au Nuclear repulsion: 0.2116708843 au UHF energy: -0.9972938078 au ------------------------------------------------- UHF HOMO a energy: -12.880695 eV UHF LUMO a energy: 6.648424 eV UHF HOMOa-LUMOa gap: 19.529119 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: 0.615720 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 0.69369638 -0.74184196 -0.04436003 0.07933669 0.12957264 2 -0.00454238 0.00273862 -0.18313661 0.18138659 0.02620385 3 -0.00423670 0.00166682 1.89044889 -1.91677169 -0.07959224 4 -0.01939369 -0.01698416 -1.29193189 1.76418470 -0.00424386 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 0.00000495 -0.00020970 0.04251684 -0.00742729 -0.39277990 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 0.00138917 0.00250091 -0.15927831 0.01711433 1.41254790 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 0.00349541 0.00343157 0.11534838 -0.00805675 -0.88878702 14 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0.00000000 0.00000000 0.00000000 0.00000000 60 0.00000000 0.36108024 -0.21792197 -3.33914043 -3.27183592 61 -0.21212185 0.00000000 0.00000000 0.00000000 0.00000000 62 -1.62326097 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 1.49704850 1.66571207 -0.09914893 0.05477112 64 -0.09486377 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -0.09531328 0.00000000 0.00000000 0.00000000 0.00000000 67 -3.62972187 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 1.49704850 1.66571207 -0.09914893 0.05477112 69 -1.63095276 0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000000 3.31719835 3.75307866 -0.18497689 0.07912678 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.52763548 2 -0.47335680 3 0.24432509 4 0.25845336 5 0.40531415 6 0.43760461 7 0.43760461 8 0.52206366 9 0.52206366 10 0.71650573 11 1.07704193 12 1.17286432 13 1.78980665 14 1.78980665 15 1.83967517 16 1.85020938 17 1.85020938 18 1.90109090 19 2.01321067 20 2.04287271 21 2.04287271 22 2.06509821 23 2.06509821 24 2.07193249 25 2.07193249 26 2.12837580 27 2.12837580 28 2.46329190 29 3.08250831 30 3.09028552 31 4.41817531 32 4.41817531 33 4.45849983 34 4.45849983 35 4.52867976 36 4.54431816 37 6.05591941 38 6.05591941 39 6.05614615 40 6.05614615 41 6.05618970 42 6.05618970 43 6.05626780 44 6.05626780 45 6.05627584 46 6.05627584 47 6.05893552 48 6.05893552 49 6.06160411 50 6.09005745 51 8.06430020 52 8.09958357 53 8.09958357 54 8.12060625 55 8.12060625 56 8.12496334 57 8.12496334 58 8.15422977 59 8.15422977 60 8.34119504 61 9.64529777 62 9.65617690 63 9.69687082 64 9.69687082 65 9.71512707 66 9.71512707 67 9.74265999 68 9.78327734 69 22.52991616 70 22.64148793 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 0.02262729 2 0.08688848 3 0.34868606 4 0.36502694 5 0.49063426 6 0.50349330 7 0.50349330 8 0.59002808 9 0.59002808 10 0.78128509 11 1.17932523 12 1.26396060 13 1.86064661 14 1.86064661 15 1.90462434 16 1.91715414 17 1.91715414 18 1.96755132 19 2.06351301 20 2.08900090 21 2.08900090 22 2.11023060 23 2.11023060 24 2.11698486 25 2.11698486 26 2.17399395 27 2.17399395 28 2.50912176 29 3.15880632 30 3.16415899 31 4.46715549 32 4.46715549 33 4.50671832 34 4.50671832 35 4.57529739 36 4.59187033 37 6.08790425 38 6.08790425 39 6.08810834 40 6.08810834 41 6.08823581 42 6.08823581 43 6.08824466 44 6.08824466 45 6.08825199 46 6.08825199 47 6.09085312 48 6.09085312 49 6.09369553 50 6.12182611 51 8.10941589 52 8.14440113 53 8.14440113 54 8.16521823 55 8.16521823 56 8.16953141 57 8.16953141 58 8.19857243 59 8.19857243 60 8.38436755 61 9.70412148 62 9.71769428 63 9.74044645 64 9.74044645 65 9.75847970 66 9.75847970 67 9.78938835 68 9.82672953 69 22.54216151 70 22.65376556 Total CPU time for UHF = 1.309 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.084 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 | 0.735691 | 20.019162 | | 2 | 0.745597 | 20.288724 | | 3 | 0.805485 | 21.918358 | | 4 | 0.811228 | 22.074635 | | 5 | 0.909682 | 24.753705 | | 6 | 0.932617 | 25.377799 | | 7 | 0.932617 | 25.377799 | | 8 | 0.973213 | 26.482461 | | 9 | 0.978093 | 26.615260 | | 10 | 0.978093 | 26.615260 | | 11 | 1.054519 | 28.694911 | | 12 | 1.054519 | 28.694911 | | 13 | 1.084268 | 29.504440 | | 14 | 1.084268 | 29.504440 | | 15 | 1.228887 | 33.439722 | | 16 | 1.273232 | 34.646415 | | 17 | 1.585042 | 43.131186 | | 18 | 1.621650 | 44.127349 | | 19 | 1.707433 | 46.461627 | | 20 | 1.744918 | 47.481632 | ------------------------------------------------------------- *** 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| -14.357693 0.615720| 0.075391 -0.802154| 0.962819 0.981451| -14.285105 -0.171555| | 2| -12.880695 2.364356| 0.008235 -0.815570| 0.964372 0.980869| -12.872753 1.564390| | 3| 6.648424 9.488231| -0.159442 -0.881076| 0.994012 0.973014| 6.489937 8.630932| | 4| 7.032874 9.932889| -0.135799 -1.019088| 0.994882 0.968589| 6.897771 8.945811| | 5| 11.029160 13.350838| -0.370537 -0.758382| 0.987588 0.972785| 10.663222 12.613096| | 6| 11.907828 13.700750| -0.295831 -0.570458| 0.990297 0.979453| 11.614867 13.142014| | 7| 11.907828 13.700750| -0.295831 -0.570458| 0.990297 0.979453| 11.614867 13.142014| | 8| 14.206076 16.055482| -0.334479 -0.640221| 0.989122 0.974652| 13.875236 15.431489| | 9| 14.206076 16.055482| -0.334479 -0.640221| 0.989122 0.974652| 13.875236 15.431489| | 10| 19.497114 21.259850| -0.452087 -0.848990| 0.983511 0.919344| 19.052481 20.479336| | 11| 29.307804 32.091074| 0.531121 3.323711| 0.191783 0.049726| 29.409664 32.256348| | 12| 31.915264 34.394120| -0.589090 -0.289900| 0.708533 0.255887| 31.497874 34.319938| | 13| 48.703120 50.630773| -0.958518 -1.154973| 0.569293 0.480067| 48.157443 50.076308| | 14| 48.703120 50.630773| -0.958518 -1.154973| 0.569293 0.480067| 48.157443 50.076308| | 15| 50.060111 51.827468| -0.836164 -1.061328| 0.853216 0.731504| 49.346683 51.051102| | 16| 50.346762 52.168421| -0.849661 -1.027060| 0.919937 0.901771| 49.565127 51.242248| | 17| 50.346762 52.168421| -0.849661 -1.027060| 0.919937 0.901771| 49.565127 51.242248| | 18| 51.731318 53.539798| -0.749981 -0.959521| 0.685084 0.606068| 51.217519 52.958263| | 19| 54.782253 56.151049| 0.088380 0.219545| 0.424849 0.141644| 54.819801 56.182147| | 20| 55.589398 56.844610| -0.501597 -0.581382| 0.891052 0.909881| 55.142448 56.315621| | 21| 55.589398 56.844610| -0.501597 -0.581382| 0.891052 0.909881| 55.142448 56.315621| | 22| 56.194185 57.422299| -0.571786 -0.671956| 0.954230 0.949336| 55.648569 56.784387| | 23| 56.194185 57.422299| -0.571786 -0.671956| 0.954230 0.949336| 55.648569 56.784387| | 24| 56.380155 57.606092| -0.570128 -0.670084| 0.953133 0.948104| 55.836747 56.970783| | 25| 56.380155 57.606092| -0.570128 -0.670084| 0.953133 0.948104| 55.836747 56.970783| | 26| 57.916055 59.157388| -0.672690 -0.767415| 0.894648 0.914468| 57.314235 58.455612| | 27| 57.916055 59.157388| -0.672690 -0.767415| 0.894648 0.914468| 57.314235 58.455612| | 28| 67.029587 68.276681| -1.015722 -0.765618| 0.736378 0.357047| 66.281631 68.003319| | 29| 83.879324 85.955498| -1.028392 -0.874980| 0.387711 0.326556| 83.480605 85.669768| | 30| 84.090952 86.101152| 0.318096 -0.014429| 0.487534 0.492143| 84.246035 86.094050| | 31| 120.224674 121.557492| -0.546724 -0.663024| 0.768228 0.782275| 119.804665 121.038825| | 32| 120.224674 121.557492| -0.546724 -0.663024| 0.768228 0.782275| 119.804665 121.038825| | 33| 121.321960 122.634052| -0.670840 -0.686688| 0.812132 0.738739| 120.777150 122.126768| | 34| 121.321960 122.634052| -0.670840 -0.686688| 0.812132 0.738739| 120.777150 122.126768| | 35| 123.231653 124.500184| -0.526427 -0.547776| 0.850594 0.858259| 122.783878 124.030050| | 36| 123.657196 124.951156| -0.519699 -0.527744| 0.796418 0.731402| 123.243298 124.565164| | 37| 164.789961 165.660313| -0.773328 -0.812082| 0.959515 0.957323| 164.047941 164.882888| | 38| 164.789961 165.660313| -0.773328 -0.812082| 0.959515 0.957323| 164.047941 164.882888| | 39| 164.796131 165.665866| -0.773839 -0.812543| 0.959492 0.957308| 164.053639 164.888013| | 40| 164.796131 165.665866| -0.773839 -0.812543| 0.959492 0.957308| 164.053639 164.888013| | 41| 164.797316 165.669335| -0.753774 -0.811969| 0.906230 0.878954| 164.114223 164.955651| | 42| 164.797316 165.669335| -0.753774 -0.811969| 0.906230 0.878954| 164.114223 164.955651| | 43| 164.799441 165.669576| -0.774097 -0.813186| 0.960006 0.957837| 164.056304 164.890676| | 44| 164.799441 165.669576| -0.774097 -0.813186| 0.960006 0.957837| 164.056304 164.890676| | 45| 164.799660 165.669775| -0.774073 -0.813160| 0.960005 0.957835| 164.056546 164.890902| | 46| 164.799660 165.669775| -0.774073 -0.813160| 0.960005 0.957835| 164.056546 164.890902| | 47| 164.872033 165.740555| -0.759461 -0.796175| 0.956270 0.954320| 164.145783 164.980750| | 48| 164.872033 165.740555| -0.759461 -0.796175| 0.956270 0.954320| 164.145783 164.980750| | 49| 164.944649 165.817901| -0.727280 -0.769414| 0.940000 0.940977| 164.261006 165.093901| | 50| 165.718904 166.583373| -0.785862 -0.872415| 0.926861 0.776939| 164.990519 165.905560| | 51| 219.440786 220.668446| -1.837771 -1.917202| 0.889601 0.885126| 217.805903 218.971481| | 52| 220.400895 221.620443| -2.073608 -2.169210| 0.828271 0.823339| 218.683387 219.834447| | 53| 220.400895 221.620443| -2.073608 -2.169210| 0.828271 0.823339| 218.683387 219.834447| | 54| 220.972951 222.186905| -2.209336 -2.305202| 0.867975 0.861112| 219.055302 220.201868| | 55| 220.972951 222.186905| -2.209336 -2.305202| 0.867975 0.861112| 219.055302 220.201868| | 56| 221.091514 222.304273| -2.225316 -2.321969| 0.866025 0.859003| 219.164334 220.309693| | 57| 221.091514 222.304273| -2.225316 -2.321969| 0.866025 0.859003| 219.164334 220.309693| | 58| 221.887894 223.094519| -2.251503 -2.344992| 0.849953 0.833220| 219.974222 221.140625| | 59| 221.887894 223.094519| -2.251503 -2.344992| 0.849953 0.833220| 219.974222 221.140625| | 60| 226.975478 228.150262| -4.659151 -1.615926| 0.113841 0.098014| 226.445077 227.991879| | 61| 262.461921 264.062596| -2.484652 -2.326381| 0.717110 0.570518| 260.680151 262.735353| | 62| 262.757957 264.431930| -2.260494 -2.667519| 0.352064 0.684635| 261.962120 262.605653| | 63| 263.865295 265.051048| -1.686789 -1.754198| 0.910078 0.910513| 262.330186 263.453829| | 64| 263.865295 265.051048| -1.686789 -1.754198| 0.910078 0.910513| 262.330186 263.453829| | 65| 264.362073 265.541758| -1.719681 -1.759281| 0.866679 0.824795| 262.871662 264.090711| | 66| 264.362073 265.541758| -1.719681 -1.759281| 0.866679 0.824795| 262.871662 264.090711| | 67| 265.111282 266.382825| -1.882816 -2.048531| 0.854828 0.867984| 263.501797 264.604733| | 68| 266.216536 267.398931| -1.805550 -1.895869| 0.898639 0.901609| 264.593999 265.689598| | 69| 613.070245 613.403459| -0.963823 -0.967625| 0.967231 0.966982| 612.138006 612.467782| | 70| 616.106268 616.440359| -1.077901 -1.082679| 0.959134 0.958789| 615.072417 615.402299| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -0.171555 eV UG0W0 HOMO-LUMO gap : -0.171555 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.025857 au RPA@UG0W0 correlation energy: -0.028563 au GM@UG0W0 total energy : -1.051968 au GM@UG0W0 correlation energy: -0.054674 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.016428 | 0.447041 | | 2 | 0.024456 | 0.665477 | | 3 | 0.317902 | 8.650564 | | 4 | 0.328161 | 8.929721 | | 5 | 0.453901 | 12.351276 | | 6 | 0.454454 | 12.366332 | | 7 | 0.581923 | 15.834938 | | 8 | 0.581923 | 15.834938 | | 9 | 0.591389 | 16.092509 | | 10 | 0.597784 | 16.266523 | | 11 | 0.597784 | 16.266523 | | 12 | 0.625954 | 17.033076 | | 13 | 0.641696 | 17.461433 | | 14 | 0.643885 | 17.521008 | | 15 | 0.825311 | 22.457846 | | 16 | 0.825311 | 22.457846 | | 17 | 0.844000 | 22.966398 | | 18 | 0.844000 | 22.966398 | | 19 | 0.939324 | 25.560307 | | 20 | 0.983934 | 26.774210 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 0.447041 eV f = 0.0000 = 0.0051 ------------------------------------------------------------- 1A -> 2B = -0.512456 1A -> 4B = -0.258317 2A -> 1B = 0.764032 2A -> 3B = 0.273000 ------------------------------------------------------------- Excitation n. 2: 0.665477 eV f = 0.0000 = 1.9965 ------------------------------------------------------------- 1A -> 1B = 0.660999 1A -> 3B = 0.253278 2A -> 2B = -0.630965 2A -> 4B = -0.298289 ------------------------------------------------------------- Excitation n. 3: 8.650564 eV f = 0.0000 = 0.1870 ------------------------------------------------------------- 1A -> 1B = 0.701225 1A -> 5B = 0.157544 2A -> 2B = 0.687242 ------------------------------------------------------------- Excitation n. 4: 8.929721 eV f = 0.0000 = 0.2138 ------------------------------------------------------------- 1A -> 2B = -0.733674 1A -> 4B = -0.194415 2A -> 1B = -0.615680 2A -> 5B = -0.179654 ------------------------------------------------------------- Excitation n. 5: 12.351276 eV f = 0.0000 = 1.0012 ------------------------------------------------------------- 1A -> 1B = 0.251356 1A -> 3B = -0.572237 2A -> 2B = -0.312319 2A -> 4B = 0.700151 ------------------------------------------------------------- Excitation n. 6: 12.366332 eV f = 0.0000 = 0.9741 ------------------------------------------------------------- 1A -> 2B = -0.375983 1A -> 4B = 0.491447 2A -> 1B = 0.187177 2A -> 3B = -0.746601 ------------------------------------------------------------- Excitation n. 7: 15.834938 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.493612 2A -> 6B = -0.866218 ------------------------------------------------------------- Excitation n. 8: 15.834938 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 9B = 0.493612 2A -> 7B = -0.866218 ------------------------------------------------------------- Excitation n. 9: 16.092509 eV f = 0.0000 = 0.9473 ------------------------------------------------------------- 1A -> 2B = -0.209814 1A -> 10B = 0.255322 2A -> 5B = 0.940248 ------------------------------------------------------------- Excitation n. 10: 16.266523 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.753621 2A -> 8B = 0.653130 ------------------------------------------------------------- Excitation n. 11: 16.266523 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 7B = 0.753621 2A -> 9B = -0.653130 ------------------------------------------------------------- Excitation n. 12: 17.033076 eV f = 0.0000 = 0.9956 ------------------------------------------------------------- 1A -> 3B = 0.292369 1A -> 5B = 0.855058 2A -> 2B = -0.176770 2A -> 4B = 0.241299 2A -> 10B = 0.287401 ------------------------------------------------------------- Excitation n. 13: 17.461433 eV f = 0.0000 = 0.8362 ------------------------------------------------------------- 1A -> 3B = -0.715233 1A -> 5B = 0.352421 2A -> 4B = -0.579242 2A -> 10B = 0.162054 ------------------------------------------------------------- Excitation n. 14: 17.521008 eV f = 0.0000 = 0.8773 ------------------------------------------------------------- 1A -> 2B = -0.114477 1A -> 4B = 0.795291 2A -> 3B = 0.590157 ------------------------------------------------------------- Excitation n. 15: 22.457846 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.655457 2A -> 8B = 0.754528 ------------------------------------------------------------- Excitation n. 16: 22.457846 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 7B = -0.655457 2A -> 9B = -0.754528 ------------------------------------------------------------- Excitation n. 17: 22.966398 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.867202 2A -> 6B = 0.496388 ------------------------------------------------------------- Excitation n. 18: 22.966398 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 9B = 0.867202 2A -> 7B = 0.496388 ------------------------------------------------------------- Excitation n. 19: 25.560307 eV f = 0.0000 = 0.9962 ------------------------------------------------------------- 1A -> 5B = -0.327912 2A -> 10B = 0.933962 ------------------------------------------------------------- Excitation n. 20: 26.774210 eV f = 0.0000 = 0.9965 ------------------------------------------------------------- 1A -> 10B = 0.953519 2A -> 5B = -0.257215 2A -> 11B = -0.102569 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 = -0.9972938078 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.511 seconds Total CPU time for QuAcK = 17.986 seconds