210 significant shell pairs computed in 0.000105 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.596201 seconds ****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 2 ---------------------- ---------------------- Number of spin-up electron 1 Number of spin-down electron 1 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 4.9132879262 ------------------ Nuclear repulsion energy = 0.2035296964 ------------------ 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 = 1.194 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.8453004236 | -0.4241487154 | 1.000000 | | 2 | -0.8873256165 | -0.4132998126 | 0.057951 | | 3 | -0.9349849368 | -0.4705629084 | 0.071167 | | 4 | -0.9791775708 | -0.5444320701 | 0.049660 | | 5 | -0.9958290896 | -0.5882827601 | 0.023604 | | 6 | -0.9995942267 | -0.6080044786 | 0.009797 | | 7 | -1.0003053578 | -0.6165031685 | 0.003977 | | 8 | -1.0004330323 | -0.6201653910 | 0.001637 | | 9 | -1.0004556943 | -0.6217428444 | 0.000694 | | 10 | -1.0004597143 | -0.6224204627 | 0.000300 | | 11 | -1.0004604287 | -0.6227106063 | 0.000129 | | 12 | -1.0004605559 | -0.6228344837 | 0.000055 | | 13 | -1.0004605785 | -0.6228872508 | 0.000023 | | 14 | -1.0004605826 | -0.6229096870 | 0.000010 | | 15 | -1.0004605833 | -0.6229192135 | 0.000004 | | 16 | -1.0004605834 | -0.6229232543 | 0.000002 | | 17 | -1.0004605835 | -0.6229249669 | 0.000001 | | 18 | -1.0004605835 | -0.6229256923 | 0.000000 | | 19 | -1.0004605835 | -0.6229259994 | 0.000000 | | 20 | -1.0004605835 | -0.6229261293 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.4084055854 au One-electron a energy: -0.7042027927 au One-electron b energy: -0.7042027927 au Kinetic energy: 0.9954471392 au Kinetic a energy: 0.4977235696 au Kinetic b energy: 0.4977235696 au Potential energy: -2.4038527246 au Potential a energy: -1.2019263623 au Potential b energy: -1.2019263623 au ------------------------------------------------- Two-electron energy: 0.2044153055 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.2044153055 au Two-electron bb energy: -0.0000000000 au Hartree energy: 0.8273414349 au Hartree aa energy: 0.3114630647 au Hartree ab energy: 0.2044153055 au Hartree bb energy: 0.3114630647 au Exchange energy: -0.6229261293 au Exchange a energy: -0.3114630647 au Exchange b energy: -0.3114630647 au ------------------------------------------------- Electronic energy: -1.2039902799 au Nuclear repulsion: 0.2035296964 au UHF energy: -1.0004605835 au ------------------------------------------------- UHF HOMO a energy: -13.599910 eV UHF LUMO a energy: 1.380601 eV UHF HOMOa-LUMOa gap: 14.980511 eV ------------------------------------------------- UHF HOMO b energy: -13.599910 eV UHF LUMO b energy: 1.380601 eV UHF HOMOb-LUMOb gap : 14.980511 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.220942 (exact) : 0.000000 : 0.983146 ------------------------------------------------- Dipole moment (Debye) X Y Z Tot. -0.000000 -0.000000 0.000000 0.000000 ------------------------------------------------- ----------------------------------------- UHF spin-up orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.02694894 0.73390543 -0.04745888 -0.00199000 0.14198800 2 0.00261500 0.02137218 0.01511662 -0.38324041 -0.01662087 3 0.00926898 -0.77797150 -0.02614380 3.12757462 0.22844262 4 0.00341975 0.89492589 -0.31025245 -1.99988921 -0.11118543 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 0.00000370 -0.00040879 -0.04065379 0.08295469 -0.36964755 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 -0.00111312 0.00115125 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-2.87542256 -3.68490044 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 -0.00573866 0.00000000 0.00000000 0.00000000 0.00000000 58 0.00000000 -0.44674690 -0.08412715 -2.87542256 -3.68490044 59 -0.00215861 0.00000000 0.00000000 0.00000000 0.00000000 60 0.00000000 -0.53096679 -0.06180102 -2.96264622 -3.60589898 61 4.67071004 0.00000000 0.00000000 0.00000000 0.00000000 62 0.78570819 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 0.28579096 -2.32783757 -0.08880727 0.04730751 64 2.08880503 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 2.09083426 0.00000000 0.00000000 0.00000000 0.00000000 67 1.75689692 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 0.28579096 -2.32783757 -0.08880727 0.04730751 69 0.78647149 0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000000 0.67649624 -5.20445095 -0.15727328 0.06864998 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49978748 2 0.05073614 3 0.25350387 4 0.35635436 5 0.43709171 6 0.46253155 7 0.46253155 8 0.56234804 9 0.56234804 10 0.73396116 11 1.10682373 12 1.23662191 13 1.81095035 14 1.81095035 15 1.85620262 16 1.89903878 17 1.89903878 18 1.90949833 19 2.06787878 20 2.06787878 21 2.06871191 22 2.06871191 23 2.06968098 24 2.11261426 25 2.11261426 26 2.13730506 27 2.13730506 28 2.42048261 29 3.07863763 30 3.15506937 31 4.42783985 32 4.42783985 33 4.49169329 34 4.49169329 35 4.52711902 36 4.57963654 37 6.05461232 38 6.05461232 39 6.05461344 40 6.05461344 41 6.05560718 42 6.05560718 43 6.06806124 44 6.08614686 45 6.08614686 46 6.08616833 47 6.08616833 48 6.08709752 49 6.08709752 50 6.10346827 51 8.10002431 52 8.11687619 53 8.11687619 54 8.12023062 55 8.12023062 56 8.16423878 57 8.16423878 58 8.17274819 59 8.17274819 60 8.30040433 61 9.64664642 62 9.69999669 63 9.70076492 64 9.70076492 65 9.74726021 66 9.74726021 67 9.76673160 68 9.79868932 69 22.53359363 70 22.59074271 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49978748 2 0.05073614 3 0.25350387 4 0.35635436 5 0.43709171 6 0.46253155 7 0.46253155 8 0.56234804 9 0.56234804 10 0.73396116 11 1.10682373 12 1.23662191 13 1.81095035 14 1.81095035 15 1.85620262 16 1.89903878 17 1.89903878 18 1.90949833 19 2.06787878 20 2.06787878 21 2.06871191 22 2.06871191 23 2.06968098 24 2.11261426 25 2.11261426 26 2.13730506 27 2.13730506 28 2.42048261 29 3.07863763 30 3.15506937 31 4.42783985 32 4.42783985 33 4.49169329 34 4.49169329 35 4.52711902 36 4.57963654 37 6.05461232 38 6.05461232 39 6.05461344 40 6.05461344 41 6.05560718 42 6.05560718 43 6.06806124 44 6.08614686 45 6.08614686 46 6.08616833 47 6.08616833 48 6.08709752 49 6.08709752 50 6.10346827 51 8.10002431 52 8.11687619 53 8.11687619 54 8.12023062 55 8.12023062 56 8.16423878 57 8.16423878 58 8.17274819 59 8.17274819 60 8.30040433 61 9.64664642 62 9.69999669 63 9.70076492 64 9.70076492 65 9.74726021 66 9.74726021 67 9.76673160 68 9.79868932 69 22.53359363 70 22.59074271 Total CPU time for UHF = 1.733 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.896 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 | 0.554879 | 15.099033 | | 2 | 0.558610 | 15.200558 | | 3 | 0.794503 | 21.619533 | | 4 | 0.798855 | 21.737959 | | 5 | 0.856789 | 23.314423 | | 6 | 0.857970 | 23.346546 | | 7 | 0.966267 | 26.293458 | | 8 | 0.988433 | 26.896625 | | 9 | 0.998146 | 27.160927 | | 10 | 0.998146 | 27.160927 | | 11 | 1.014927 | 27.617578 | | 12 | 1.014927 | 27.617578 | | 13 | 1.080769 | 29.409225 | | 14 | 1.080769 | 29.409225 | | 15 | 1.083654 | 29.487725 | | 16 | 1.083654 | 29.487725 | | 17 | 1.260788 | 34.307793 | | 18 | 1.263183 | 34.372954 | | 19 | 1.661760 | 45.218805 | | 20 | 1.667823 | 45.383783 | ------------------------------------------------------------- *** 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| -13.599910 -13.599910| 0.062934 0.062934| 0.961136 0.961136| -13.539421 -13.539421| | 2| 1.380601 1.380601| -0.816590 -0.816590| 0.979771 0.979771| 0.580529 0.580529| | 3| 6.898192 6.898192| -0.163603 -0.163603| 0.993581 0.993581| 6.735639 6.735639| | 4| 9.696896 9.696896| -0.961687 -0.961687| 0.968452 0.968452| 8.765549 8.765549| | 5| 11.893871 11.893871| -0.555582 -0.555582| 0.976375 0.976375| 11.351416 11.351416| | 6| 12.586125 12.586125| -0.356208 -0.356208| 0.987676 0.987676| 12.234306 12.234306| | 7| 12.586125 12.586125| -0.356208 -0.356208| 0.987676 0.987676| 12.234306 12.234306| | 8| 15.302270 15.302270| -0.592883 -0.592883| 0.976760 0.976760| 14.723165 14.723165| | 9| 15.302270 15.302270| -0.592883 -0.592883| 0.976760 0.976760| 14.723165 14.723165| | 10| 19.972100 19.972100| -0.681792 -0.681792| 0.960649 0.960649| 19.317137 19.317137| | 11| 30.118208 30.118208| -0.897196 -0.897196| 0.485364 0.485364| 29.682742 29.682742| | 12| 33.650196 33.650196| -0.008847 -0.008847| 0.246955 0.246955| 33.648011 33.648011| | 13| 49.278469 49.278469| -0.963205 -0.963205| 0.667608 0.667608| 48.635426 48.635426| | 14| 49.278469 49.278469| -0.963205 -0.963205| 0.667608 0.667608| 48.635426 48.635426| | 15| 50.509846 50.509846| -0.737485 -0.737485| 0.880757 0.880757| 49.860301 49.860301| | 16| 51.675477 51.675477| -1.019266 -1.019266| 0.917229 0.917229| 50.740577 50.740577| | 17| 51.675477 51.675477| -1.019266 -1.019266| 0.917229 0.917229| 50.740577 50.740577| | 18| 51.960096 51.960096| -0.636663 -0.636663| 0.487992 0.487992| 51.649410 51.649410| | 19| 56.269848 56.269848| -0.601987 -0.601987| 0.951676 0.951676| 55.696951 55.696951| | 20| 56.269848 56.269848| -0.601987 -0.601987| 0.951676 0.951676| 55.696951 55.696951| | 21| 56.292518 56.292518| -0.578837 -0.578837| 0.918738 0.918738| 55.760719 55.760719| | 22| 56.292518 56.292518| -0.578837 -0.578837| 0.918738 0.918738| 55.760719 55.760719| | 23| 56.318888 56.318888| -0.648149 -0.648149| 0.642083 0.642083| 55.902723 55.902723| | 24| 57.487162 57.487162| -0.702178 -0.702178| 0.946999 0.946999| 56.822200 56.822200| | 25| 57.487162 57.487162| -0.702178 -0.702178| 0.946999 0.946999| 56.822200 56.822200| | 26| 58.159033 58.159033| -0.649131 -0.649131| 0.799305 0.799305| 57.640179 57.640179| | 27| 58.159033 58.159033| -0.649131 -0.649131| 0.799305 0.799305| 57.640179 57.640179| | 28| 65.864687 65.864687| -0.998008 -0.998008| 0.247522 0.247522| 65.617657 65.617657| | 29| 83.773997 83.773997| -0.242851 -0.242851| 0.394030 0.394030| 83.678306 83.678306| | 30| 85.853810 85.853810| -0.439337 -0.439337| 0.188438 0.188438| 85.771023 85.771023| | 31| 120.487660 120.487660| -0.646339 -0.646339| 0.629476 0.629476| 120.080805 120.080805| | 32| 120.487660 120.487660| -0.646339 -0.646339| 0.629476 0.629476| 120.080805 120.080805| | 33| 122.225200 122.225200| -0.852152 -0.852152| 0.607152 0.607152| 121.707814 121.707814| | 34| 122.225200 122.225200| -0.852152 -0.852152| 0.607152 0.607152| 121.707814 121.707814| | 35| 123.189183 123.189183| -0.566463 -0.566463| 0.857313 0.857313| 122.703547 122.703547| | 36| 124.618258 124.618258| -0.644136 -0.644136| 0.889797 0.889797| 124.045108 124.045108| | 37| 164.754393 164.754393| -0.826264 -0.826264| 0.955998 0.955998| 163.964486 163.964486| | 38| 164.754393 164.754393| -0.826264 -0.826264| 0.955998 0.955998| 163.964486 163.964486| | 39| 164.754424 164.754424| -0.829238 -0.829238| 0.956300 0.956300| 163.961423 163.961423| | 40| 164.754424 164.754424| -0.829238 -0.829238| 0.956300 0.956300| 163.961423 163.961423| | 41| 164.781465 164.781465| -0.812884 -0.812884| 0.953623 0.953623| 164.006280 164.006280| | 42| 164.781465 164.781465| -0.812884 -0.812884| 0.953623 0.953623| 164.006280 164.006280| | 43| 165.120357 165.120357| -0.809004 -0.809004| 0.929456 0.929456| 164.368423 164.368423| | 44| 165.612491 165.612491| -0.864515 -0.864515| 0.953918 0.953918| 164.787816 164.787816| | 45| 165.612491 165.612491| -0.864515 -0.864515| 0.953918 0.953918| 164.787816 164.787816| | 46| 165.613076 165.613076| -0.867351 -0.867351| 0.954215 0.954215| 164.785437 164.785437| | 47| 165.613076 165.613076| -0.867351 -0.867351| 0.954215 0.954215| 164.785437 164.785437| | 48| 165.638360 165.638360| -0.857849 -0.857849| 0.913787 0.913787| 164.854469 164.854469| | 49| 165.638360 165.638360| -0.857849 -0.857849| 0.913787 0.913787| 164.854469 164.854469| | 50| 166.083831 166.083831| -0.842184 -0.842184| 0.912294 0.912294| 165.315512 165.315512| | 51| 220.412888 220.412888| -1.999890 -1.999890| 0.881395 0.881395| 218.650196 218.650196| | 52| 220.871451 220.871451| -2.187418 -2.187418| 0.851662 0.851662| 219.008510 219.008510| | 53| 220.871451 220.871451| -2.187418 -2.187418| 0.851662 0.851662| 219.008510 219.008510| | 54| 220.962730 220.962730| -2.275322 -2.275322| 0.866256 0.866256| 218.991719 218.991719| | 55| 220.962730 220.962730| -2.275322 -2.275322| 0.866256 0.866256| 218.991719 218.991719| | 56| 222.160253 222.160253| -2.368886 -2.368886| 0.859787 0.859787| 220.123516 220.123516| | 57| 222.160253 222.160253| -2.368886 -2.368886| 0.859787 0.859787| 220.123516 220.123516| | 58| 222.391806 222.391806| -2.333563 -2.333563| 0.848530 0.848530| 220.411707 220.411707| | 59| 222.391806 222.391806| -2.333563 -2.333563| 0.848530 0.848530| 220.411707 220.411707| | 60| 225.865506 225.865506| -2.933798 -2.933798| 0.735829 0.735829| 223.706732 223.706732| | 61| 262.498620 262.498620| -2.646527 -2.646527| 0.622448 0.622448| 260.851294 260.851294| | 62| 263.950354 263.950354| -2.660344 -2.660344| 0.739972 0.739972| 261.981776 261.981776| | 63| 263.971259 263.971259| -1.770801 -1.770801| 0.908379 0.908379| 262.362700 262.362700| | 64| 263.971259 263.971259| -1.770801 -1.770801| 0.908379 0.908379| 262.362700 262.362700| | 65| 265.236460 265.236460| -1.855985 -1.855985| 0.873200 0.873200| 263.615814 263.615814| | 66| 265.236460 265.236460| -1.855985 -1.855985| 0.873200 0.873200| 263.615814 263.615814| | 67| 265.766304 265.766304| -2.114803 -2.114803| 0.773898 0.773898| 264.129661 264.129661| | 68| 266.635918 266.635918| -1.876048 -1.876048| 0.878744 0.878744| 264.987351 264.987351| | 69| 613.170315 613.170315| -1.024936 -1.024936| 0.963068 0.963068| 612.183231 612.183231| | 70| 614.725420 614.725420| -1.091992 -1.091992| 0.957787 0.957787| 613.679524 613.679524| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: -13.539421 eV UG0W0 LUMO energy: 0.580529 eV UG0W0 HOMO-LUMO gap : 14.119951 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.029192 au RPA@UG0W0 correlation energy: -0.028731 au GM@UG0W0 total energy : -1.055269 au GM@UG0W0 correlation energy: -0.054809 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.318446 | 8.665348 | | 2 | 0.322629 | 8.779187 | | 3 | 0.479269 | 13.041567 | | 4 | 0.487144 | 13.255862 | | 5 | 0.594254 | 16.170482 | | 6 | 0.594254 | 16.170482 | | 7 | 0.597117 | 16.248386 | | 8 | 0.611510 | 16.640046 | | 9 | 0.611510 | 16.640046 | | 10 | 0.620647 | 16.888673 | | 11 | 0.639363 | 17.397963 | | 12 | 0.639985 | 17.414883 | | 13 | 0.831988 | 22.639556 | | 14 | 0.831988 | 22.639556 | | 15 | 0.834249 | 22.701061 | | 16 | 0.834249 | 22.701061 | | 17 | 0.946912 | 25.766780 | | 18 | 0.952654 | 25.923026 | | 19 | 1.237753 | 33.680965 | | 20 | 1.240467 | 33.754839 | ------------------------------------------------------------- --------------------------------------------------------------- Transition dipole moment (au) --------------------------------------------------------------- # X Y Z dip. str. osc. str. --------------------------------------------------------------- 1 -0.000000 0.000000 -0.000000 0.000000 0.000000 2 0.000000 -0.000000 0.755826 0.571274 0.122873 3 -0.000000 -0.000000 -0.496120 0.246135 0.078643 4 -0.000000 -0.000000 -0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 6 -0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 -0.000000 -1.014419 1.029046 0.409641 8 1.337427 -0.033790 0.000000 1.789853 0.729676 9 0.033790 1.337427 -0.000000 1.789853 0.729676 10 0.000000 0.000000 -0.000000 0.000000 0.000000 11 0.000000 0.000000 -0.000000 0.000000 0.000000 12 0.000000 0.000000 -0.036348 0.001321 0.000564 13 0.030274 0.043079 -0.000000 0.002772 0.001538 14 0.043079 -0.030274 0.000000 0.002772 0.001538 15 0.000000 0.000000 -0.000000 0.000000 0.000000 16 0.000000 -0.000000 -0.000000 0.000000 0.000000 17 0.000000 -0.000000 -0.000000 0.000000 0.000000 18 -0.000000 0.000000 -0.271921 0.073941 0.046960 19 -0.000000 -0.000000 -0.005620 0.000032 0.000026 20 0.000000 0.000000 -0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 8.665348 eV f = 0.0000 = 0.2020 ------------------------------------------------------------- 1A -> 2A = -0.698959 1B -> 2B = -0.698959 ------------------------------------------------------------- Excitation n. 2: 8.779187 eV f = 0.1229 = 0.2065 ------------------------------------------------------------- 1A -> 2A = 0.698444 1B -> 2B = -0.698444 ------------------------------------------------------------- Excitation n. 3: 13.041567 eV f = 0.0786 = 1.0127 ------------------------------------------------------------- 1A -> 3A = 0.696262 1A -> 5A = 0.107538 1B -> 3B = -0.696262 1B -> 5B = 0.107538 ------------------------------------------------------------- Excitation n. 4: 13.255862 eV f = 0.0000 = 1.0014 ------------------------------------------------------------- 1A -> 3A = 0.701836 1B -> 3B = 0.701836 ------------------------------------------------------------- Excitation n. 5: 16.170482 eV f = 0.0000 = 1.0421 ------------------------------------------------------------- 1A -> 6A = 0.601765 1A -> 7A = -0.322318 1A -> 8A = -0.182616 1B -> 6B = 0.359749 1B -> 7B = -0.580165 1B -> 8B = 0.153793 ------------------------------------------------------------- Excitation n. 6: 16.170482 eV f = 0.0000 = 1.0421 ------------------------------------------------------------- 1A -> 6A = -0.322318 1A -> 7A = -0.601765 1A -> 9A = 0.182616 1B -> 6B = -0.580165 1B -> 7B = -0.359749 1B -> 9B = 0.153793 ------------------------------------------------------------- Excitation n. 7: 16.248386 eV f = 0.4096 = 1.0405 ------------------------------------------------------------- 1A -> 3A = -0.110499 1A -> 5A = 0.676703 1A -> 10A = -0.141063 1B -> 3B = 0.110499 1B -> 5B = 0.676703 1B -> 10B = 0.141063 ------------------------------------------------------------- Excitation n. 8: 16.640046 eV f = 0.7297 = 0.9665 ------------------------------------------------------------- 1A -> 6A = 0.672233 1A -> 8A = -0.190823 1B -> 6B = -0.546729 1B -> 7B = 0.397446 1B -> 8B = -0.202781 ------------------------------------------------------------- Excitation n. 9: 16.640046 eV f = 0.7297 = 0.9665 ------------------------------------------------------------- 1A -> 7A = -0.672233 1A -> 9A = 0.190823 1B -> 6B = 0.397446 1B -> 7B = 0.546729 1B -> 9B = -0.202781 ------------------------------------------------------------- Excitation n. 10: 16.888673 eV f = 0.0000 = 0.8464 ------------------------------------------------------------- 1A -> 5A = 0.681934 1A -> 10A = -0.145374 1B -> 5B = -0.681934 1B -> 10B = -0.145374 ------------------------------------------------------------- Excitation n. 11: 17.397963 eV f = 0.0000 = 0.8931 ------------------------------------------------------------- 1A -> 4A = 0.700048 1B -> 4B = -0.700048 ------------------------------------------------------------- Excitation n. 12: 17.414883 eV f = 0.0006 = 0.8626 ------------------------------------------------------------- 1A -> 4A = 0.703694 1B -> 4B = 0.703694 ------------------------------------------------------------- Excitation n. 13: 22.639556 eV f = 0.0015 = 1.0331 ------------------------------------------------------------- 1A -> 7A = 0.183065 1A -> 8A = -0.559922 1A -> 9A = 0.378839 1B -> 7B = -0.206506 1B -> 8B = -0.266342 1B -> 9B = -0.621364 ------------------------------------------------------------- Excitation n. 14: 22.639556 eV f = 0.0015 = 1.0331 ------------------------------------------------------------- 1A -> 6A = -0.183065 1A -> 8A = -0.378839 1A -> 9A = -0.559922 1B -> 6B = 0.206506 1B -> 8B = -0.621364 1B -> 9B = 0.266342 ------------------------------------------------------------- Excitation n. 15: 22.701061 eV f = 0.0000 = 0.9582 ------------------------------------------------------------- 1A -> 6A = 0.118940 1A -> 7A = -0.139066 1A -> 8A = 0.636646 1A -> 9A = -0.246946 1B -> 7B = -0.179918 1B -> 8B = -0.402179 1B -> 9B = -0.551863 ------------------------------------------------------------- Excitation n. 16: 22.701061 eV f = 0.0000 = 0.9582 ------------------------------------------------------------- 1A -> 6A = -0.139066 1A -> 7A = -0.118940 1A -> 8A = -0.246946 1A -> 9A = -0.636646 1B -> 6B = -0.179918 1B -> 8B = 0.551863 1B -> 9B = -0.402179 ------------------------------------------------------------- Excitation n. 17: 25.766780 eV f = 0.0000 = 1.0997 ------------------------------------------------------------- 1A -> 5A = -0.142677 1A -> 10A = -0.688289 1B -> 5B = 0.142677 1B -> 10B = -0.688289 ------------------------------------------------------------- Excitation n. 18: 25.923026 eV f = 0.0470 = 0.8933 ------------------------------------------------------------- 1A -> 5A = -0.142436 1A -> 10A = -0.688843 1B -> 5B = -0.142436 1B -> 10B = 0.688843 ------------------------------------------------------------- Excitation n. 19: 33.680965 eV f = 0.0000 = 1.0440 ------------------------------------------------------------- 1A -> 11A = 0.688736 1A -> 12A = -0.145995 1B -> 11B = 0.688736 1B -> 12B = -0.145995 ------------------------------------------------------------- Excitation n. 20: 33.754839 eV f = 0.0000 = 0.9601 ------------------------------------------------------------- 1A -> 11A = -0.685707 1A -> 12A = 0.160126 1B -> 11B = 0.685707 1B -> 12B = -0.160126 Thomas-Reiche-Kuhn sum rule = 2.121134 ------------------------------------------------------------------------------- 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 = -1.0004605835 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.523 seconds Total CPU time for QuAcK = 19.348 seconds