210 significant shell pairs computed in 0.000111 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.613971 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 5.0077742325 ------------------ Nuclear repulsion energy = 0.1996895135 ------------------ 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 = 1.124 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9872702256 | -0.6305404440 | 1.000000 | | 2 | -0.9968625185 | -0.6300587736 | 0.020997 | | 3 | -0.9980188366 | -0.6295207438 | 0.008347 | | 4 | -0.9981748743 | -0.6292956643 | 0.003283 | | 5 | -0.9981969885 | -0.6292085134 | 0.001286 | | 6 | -0.9982001983 | -0.6291748057 | 0.000503 | | 7 | -0.9982006713 | -0.6291616935 | 0.000197 | | 8 | -0.9982007419 | -0.6291565748 | 0.000078 | | 9 | -0.9982007526 | -0.6291545735 | 0.000031 | | 10 | -0.9982007542 | -0.6291537906 | 0.000012 | | 11 | -0.9982007545 | -0.6291534844 | 0.000005 | | 12 | -0.9982007545 | -0.6291533647 | 0.000002 | | 13 | -0.9982007545 | -0.6291533179 | 0.000001 | | 14 | -0.9982007545 | -0.6291532996 | 0.000000 | | 15 | -0.9982007545 | -0.6291532924 | 0.000000 | | 16 | -0.9982007545 | -0.6291532896 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.3951152048 au One-electron a energy: -1.3951152048 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.0110582288 au Kinetic a energy: 1.0110582288 au Kinetic b energy: 0.0000000000 au Potential energy: -2.4061734336 au Potential a energy: -2.4061734336 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.1972249368 au Two-electron aa energy: 0.1972249368 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.8263782265 au Hartree aa energy: 0.8263782265 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6291532896 au Exchange a energy: -0.6291532896 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.1978902680 au Nuclear repulsion: 0.1996895135 au UHF energy: -0.9982007545 au ------------------------------------------------- UHF HOMO a energy: -13.025045 eV UHF LUMO a energy: 6.624754 eV UHF HOMOa-LUMOa gap: 19.649798 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: 0.660338 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 0.69585270 -0.73754850 0.03576862 -0.08530033 -0.13537274 2 -0.00436308 0.00273055 0.18219587 -0.17842489 -0.05456378 3 -0.00438462 0.00272914 -1.87748739 1.92135193 0.25467914 4 -0.01509192 -0.01206880 1.29420151 -1.71944812 -0.08141595 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 0.00019828 -0.00024349 -0.03896192 0.01593582 0.41625426 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 0.00033826 0.00215710 0.14769834 -0.04809879 -1.50236386 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 0.00304340 0.00275311 -0.09259043 0.02820019 0.92406708 14 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0.00000000 41 -0.96414709 0.00000000 0.00000000 0.00000000 0.00000000 42 0.00000000 1.06600726 1.01015810 -0.06613377 -0.04317656 43 -1.61650467 0.00000000 0.00000000 0.00000000 0.00000000 44 6.30608023 0.00000000 0.00000000 0.00000000 0.00000000 45 0.00000000 -6.61448814 -6.41244344 0.24945019 0.16552381 46 0.12407526 0.00000000 0.00000000 0.00000000 0.00000000 47 -0.48402493 0.00000000 0.00000000 0.00000000 0.00000000 48 0.00000000 0.60614725 0.46529755 0.00020876 0.00376785 49 0.00000000 0.11537328 -0.12542595 -3.52978648 3.50462936 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.00409118 0.00000000 0.00000000 0.00000000 0.00000000 52 0.00000000 0.11537328 -0.12542595 -3.52978648 3.50462936 53 -0.01595994 0.00000000 0.00000000 0.00000000 0.00000000 54 0.00000000 0.19475928 -0.17461455 -3.48910447 3.55039170 55 0.00000000 -0.18699104 0.16968160 -3.23659908 3.36265086 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 -0.00357784 0.00000000 0.00000000 0.00000000 0.00000000 58 0.00000000 -0.18699104 0.16968160 -3.23659908 3.36265086 59 0.01395737 0.00000000 0.00000000 0.00000000 0.00000000 60 0.00000000 -0.26497015 0.22237557 -3.31133354 3.28183998 61 0.90226938 0.00000000 0.00000000 0.00000000 0.00000000 62 -1.57410518 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 1.61802016 1.60505281 -0.06794990 -0.05142191 64 0.40350714 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.40481189 0.00000000 0.00000000 0.00000000 0.00000000 67 -3.51980619 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 1.61802016 1.60505281 -0.06794990 -0.05142191 69 -1.57919511 0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000000 3.64479869 3.55959652 -0.11670578 -0.07646859 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.52200376 2 -0.47866156 3 0.24345521 4 0.25902478 5 0.39682812 6 0.44493020 7 0.44493020 8 0.51320510 9 0.51320510 10 0.68936262 11 1.07617849 12 1.17060336 13 1.79113783 14 1.79113783 15 1.84148299 16 1.85090030 17 1.85383116 18 1.85383116 19 2.05205342 20 2.05533034 21 2.05533034 22 2.06696271 23 2.06696271 24 2.07007692 25 2.07007692 26 2.10075881 27 2.10075881 28 2.36667875 29 3.06005653 30 3.09475222 31 4.41392625 32 4.41392625 33 4.45824739 34 4.45824739 35 4.51358614 36 4.54000256 37 6.05585877 38 6.05585877 39 6.05590760 40 6.05590760 41 6.05603674 42 6.05603674 43 6.05603816 44 6.05603816 45 6.05615991 46 6.05615991 47 6.05684362 48 6.05684362 49 6.06212263 50 6.07510099 51 8.08950564 52 8.11046820 53 8.11046820 54 8.12141180 55 8.12141180 56 8.12331757 57 8.12331757 58 8.13792513 59 8.13792513 60 8.25256681 61 9.63653475 62 9.65896965 63 9.69485204 64 9.69485204 65 9.71376464 66 9.71376464 67 9.74973327 68 9.76528588 69 22.50491579 70 22.57540463 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 0.02426697 2 0.08243055 3 0.35317916 4 0.36327843 5 0.47597607 6 0.51053181 7 0.51053181 8 0.58106358 9 0.58106358 10 0.75552441 11 1.17604739 12 1.26393704 13 1.86176398 14 1.86176398 15 1.90298668 16 1.91959869 17 1.92104135 18 1.92104135 19 2.10102127 20 2.10102127 21 2.10148194 22 2.11199949 23 2.11199949 24 2.11506301 25 2.11506301 26 2.14617446 27 2.14617446 28 2.41386292 29 3.13680655 30 3.16871895 31 4.46285155 32 4.46285155 33 4.50630832 34 4.50630832 35 4.56070836 36 4.58705390 37 6.08776069 38 6.08776069 39 6.08779858 40 6.08779858 41 6.08793847 42 6.08793847 43 6.08793967 44 6.08793967 45 6.08809254 46 6.08809254 47 6.08871065 48 6.08871065 49 6.09407866 50 6.10686787 51 8.13432374 52 8.15506193 53 8.15506193 54 8.16588650 55 8.16588650 56 8.16777041 57 8.16777041 58 8.18225509 59 8.18225509 60 8.29619585 61 9.69755023 62 9.71968185 63 9.73831392 64 9.73831392 65 9.75699802 66 9.75699802 67 9.79392846 68 9.80938623 69 22.51709315 70 22.58763668 Total CPU time for UHF = 1.331 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.022 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 | 0.740517 | 20.150502 | | 2 | 0.749125 | 20.384720 | | 3 | 0.801472 | 21.809158 | | 4 | 0.807793 | 21.981173 | | 5 | 0.903331 | 24.580901 | | 6 | 0.944525 | 25.701828 | | 7 | 0.944525 | 25.701828 | | 8 | 0.956626 | 26.031129 | | 9 | 0.977723 | 26.605203 | | 10 | 0.977723 | 26.605203 | | 11 | 1.051669 | 28.617376 | | 12 | 1.051669 | 28.617376 | | 13 | 1.071530 | 29.157805 | | 14 | 1.071530 | 29.157805 | | 15 | 1.207508 | 32.857975 | | 16 | 1.241767 | 33.790189 | | 17 | 1.587272 | 43.191862 | | 18 | 1.616613 | 43.990279 | | 19 | 1.709160 | 46.508619 | | 20 | 1.738880 | 47.317341 | ------------------------------------------------------------- *** 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| -14.204446 0.660338| 0.060968 -0.779748| 0.963366 0.981948| -14.145711 -0.105333| | 2| -13.025045 2.243049| 0.009547 -0.824783| 0.964287 0.980655| -13.015838 1.434221| | 3| 6.624754 9.610494| -0.164160 -0.909982| 0.993797 0.972098| 6.461612 8.725903| | 4| 7.048423 9.885310| -0.135847 -0.992503| 0.994891 0.969346| 6.913270 8.923231| | 5| 10.798243 12.951969| -0.336826 -0.704969| 0.988621 0.974545| 10.465250 12.264944| | 6| 12.107167 13.892278| -0.289397 -0.563050| 0.990527 0.979569| 11.820512 13.340732| | 7| 12.107167 13.892278| -0.289397 -0.563050| 0.990527 0.979569| 11.820512 13.340732| | 8| 13.965022 15.811545| -0.326326 -0.628529| 0.989381 0.975442| 13.642162 15.198452| | 9| 13.965022 15.811545| -0.326326 -0.628529| 0.989381 0.975442| 13.642162 15.198452| | 10| 18.758512 20.558866| -0.439748 -0.818559| 0.984299 0.941852| 18.325669 19.787905| | 11| 29.284308 32.001879| 0.560057 4.029058| 0.218402 0.046325| 29.406626 32.188528| | 12| 31.853740 34.393479| -0.648039 -0.610864| 0.784695 0.327489| 31.345227 34.193427| | 13| 48.739343 50.661178| -0.743165 -0.926472| 0.896564 0.895429| 48.073047 49.831588| | 14| 48.739343 50.661178| -0.743165 -0.926472| 0.896564 0.895429| 48.073047 49.831588| | 15| 50.109305 51.782905| -0.904629 -1.064343| 0.795513 0.761935| 49.389660 50.971945| | 16| 50.365563 52.234941| -0.732507 -0.987610| 0.639031 0.664720| 49.897468 51.578456| | 17| 50.445315 52.274198| -0.893851 -1.084584| 0.934443 0.918743| 49.610063 51.277743| | 18| 50.445315 52.274198| -0.893851 -1.084584| 0.934443 0.918743| 49.610063 51.277743| | 19| 55.839218 57.171701| -0.452854 -0.629459| 0.770726 0.905565| 55.490191 56.601685| | 20| 55.928387 57.171701| -0.579647 -0.629459| 0.777309 0.905565| 55.477823 56.601685| | 21| 55.928387 57.184236| -0.579647 -0.619948| 0.777309 0.599870| 55.477823 56.812348| | 22| 56.244920 57.470433| -0.572123 -0.672418| 0.954752 0.949909| 55.698684 56.831697| | 23| 56.244920 57.470433| -0.572123 -0.672418| 0.954752 0.949909| 55.698684 56.831697| | 24| 56.329662 57.553796| -0.567189 -0.666973| 0.953925 0.948985| 55.788607 56.920848| | 25| 56.329662 57.553796| -0.567189 -0.666973| 0.953925 0.948985| 55.788607 56.920848| | 26| 57.164559 58.400382| -0.582098 -0.682896| 0.926818 0.925567| 56.625060 57.768316| | 27| 57.164559 58.400382| -0.582098 -0.682896| 0.926818 0.925567| 56.625060 57.768316| | 28| 64.400609 65.684556| -1.839848 -1.786522| 0.341271 0.350847| 63.772722 65.057760| | 29| 83.268380 85.356854| 1.941305 0.818509| 0.089303 0.089275| 83.441743 85.429926| | 30| 84.212497 86.225234| 0.465185 0.559966| 0.218770 0.211234| 84.314266 86.343518| | 31| 120.109051 121.440376| -0.599908 -0.750221| 0.777103 0.823639| 119.642860 120.822465| | 32| 120.109051 121.440376| -0.599908 -0.750221| 0.777103 0.823639| 119.642860 120.822465| | 33| 121.315091 122.622895| -0.700943 -0.802161| 0.652671 0.748285| 120.857605 122.022650| | 34| 121.315091 122.622895| -0.700943 -0.802161| 0.652671 0.748285| 120.857605 122.022650| | 35| 122.820935 124.103196| -0.528991 -0.545513| 0.878566 0.827342| 122.356182 123.651870| | 36| 123.539762 124.820094| -0.587175 -0.635052| 0.917430 0.900112| 123.001071 124.248476| | 37| 164.788311 165.656406| -0.770868 -0.809522| 0.959670 0.957502| 164.048532 164.881287| | 38| 164.788311 165.656406| -0.770868 -0.809522| 0.959670 0.957502| 164.048532 164.881287| | 39| 164.789639 165.657437| -0.771159 -0.809787| 0.959667 0.957503| 164.049584 164.882064| | 40| 164.789639 165.657437| -0.771159 -0.809787| 0.959667 0.957503| 164.049584 164.882064| | 41| 164.793154 165.661244| -0.771916 -0.810809| 0.960018 0.957864| 164.052100 164.884600| | 42| 164.793154 165.661244| -0.771916 -0.810809| 0.960018 0.957864| 164.052100 164.884600| | 43| 164.793192 165.661277| -0.771908 -0.810799| 0.960017 0.957863| 164.052147 164.884642| | 44| 164.793192 165.661277| -0.771908 -0.810799| 0.960017 0.957863| 164.052147 164.884642| | 45| 164.796505 165.665436| -0.761837 -0.804851| 0.910181 0.922498| 164.103095 164.922962| | 46| 164.796505 165.665436| -0.761837 -0.804851| 0.910181 0.922498| 164.103095 164.922962| | 47| 164.815110 165.682256| -0.761126 -0.798271| 0.957552 0.955362| 164.086292 164.919618| | 48| 164.815110 165.682256| -0.761126 -0.798271| 0.957552 0.955362| 164.086292 164.919618| | 49| 164.958759 165.828327| -0.752123 -0.780840| 0.945591 0.938226| 164.247558 165.095723| | 50| 165.311918 166.176339| -0.769167 -0.802056| 0.951070 0.948215| 164.580386 165.415817| | 51| 220.126661 221.346223| -1.957372 -2.042737| 0.870360 0.860920| 218.423043 219.587591| | 52| 220.697081 221.910538| -2.119411 -2.216954| 0.845530 0.856414| 218.905056 220.011907| | 53| 220.697081 221.910538| -2.119411 -2.216954| 0.845530 0.856414| 218.905056 220.011907| | 54| 220.994872 222.205090| -2.216373 -2.311905| 0.867581 0.860772| 219.071988 220.215067| | 55| 220.994872 222.205090| -2.216373 -2.311905| 0.867581 0.860772| 219.071988 220.215067| | 56| 221.046730 222.256354| -2.223340 -2.319190| 0.866716 0.859842| 219.119727 220.262216| | 57| 221.046730 222.256354| -2.223340 -2.319190| 0.866716 0.859842| 219.119727 220.262216| | 58| 221.444222 222.650502| -2.212138 -2.306594| 0.860203 0.850783| 219.541333 220.688090| | 59| 221.444222 222.650502| -2.212138 -2.306594| 0.860203 0.850783| 219.541333 220.688090| | 60| 224.563781 225.750988| -2.635808 -2.761712| 0.762298 0.738958| 222.554510 223.710198| | 61| 262.223467 263.883783| -2.159506 -2.564203| 0.301100 0.667868| 261.573240 262.171234| | 62| 262.833952 264.486015| -2.866310 -3.172997| 0.609245 0.372576| 261.087668 263.303833| | 63| 263.810361 264.993019| -1.690334 -1.751430| 0.908210 0.914590| 262.275184 263.391179| | 64| 263.810361 264.993019| -1.690334 -1.751430| 0.908210 0.914590| 262.275184 263.391179| | 65| 264.324999 265.501440| -1.707706 -1.760730| 0.864441 0.846942| 262.848788 264.010204| | 66| 264.324999 265.501440| -1.707706 -1.760730| 0.864441 0.846942| 262.848788 264.010204| | 67| 265.303756 266.506368| -1.762883 -1.883417| 0.890558 0.897820| 263.733806 264.815398| | 68| 265.726964 266.926995| -1.805776 -1.904702| 0.885678 0.863449| 264.127627 265.282382| | 69| 612.389951 612.721314| -0.972139 -0.976017| 0.966328 0.966072| 611.450545 611.778411| | 70| 614.308050 614.640901| -1.044910 -1.049415| 0.961192 0.960875| 613.303691 613.632544| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -0.105333 eV UG0W0 HOMO-LUMO gap : -0.105333 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.026682 au RPA@UG0W0 correlation energy: -0.028482 au GM@UG0W0 total energy : -1.052724 au GM@UG0W0 correlation energy: -0.054524 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.019182 | 0.521974 | | 2 | 0.024321 | 0.661803 | | 3 | 0.325228 | 8.849907 | | 4 | 0.331801 | 9.028773 | | 5 | 0.455761 | 12.401900 | | 6 | 0.457484 | 12.448772 | | 7 | 0.585255 | 15.925587 | | 8 | 0.587763 | 15.993848 | | 9 | 0.587763 | 15.993848 | | 10 | 0.597912 | 16.270017 | | 11 | 0.597912 | 16.270017 | | 12 | 0.614086 | 16.710121 | | 13 | 0.648148 | 17.637002 | | 14 | 0.651089 | 17.717031 | | 15 | 0.834072 | 22.696265 | | 16 | 0.834072 | 22.696265 | | 17 | 0.846058 | 23.022417 | | 18 | 0.846058 | 23.022417 | | 19 | 0.925753 | 25.191016 | | 20 | 0.960422 | 26.134409 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 0.521974 eV f = 0.0000 = 0.0045 ------------------------------------------------------------- 1A -> 2B = 0.540816 1A -> 4B = 0.260601 2A -> 1B = -0.742106 2A -> 3B = -0.277723 ------------------------------------------------------------- Excitation n. 2: 0.661803 eV f = 0.0000 = 1.9966 ------------------------------------------------------------- 1A -> 1B = -0.657618 1A -> 3B = -0.260012 2A -> 2B = 0.635505 2A -> 4B = 0.291236 ------------------------------------------------------------- Excitation n. 3: 8.849907 eV f = 0.0000 = 0.1987 ------------------------------------------------------------- 1A -> 1B = -0.710218 1A -> 5B = -0.159970 2A -> 2B = -0.678161 ------------------------------------------------------------- Excitation n. 4: 9.028773 eV f = 0.0000 = 0.2240 ------------------------------------------------------------- 1A -> 2B = -0.715786 1A -> 4B = -0.175704 2A -> 1B = -0.642963 2A -> 3B = 0.103449 2A -> 5B = -0.173772 ------------------------------------------------------------- Excitation n. 5: 12.401900 eV f = 0.0000 = 1.0025 ------------------------------------------------------------- 1A -> 1B = -0.236437 1A -> 3B = 0.585733 2A -> 2B = 0.324144 2A -> 4B = -0.688398 ------------------------------------------------------------- Excitation n. 6: 12.448772 eV f = 0.0000 = 0.9735 ------------------------------------------------------------- 1A -> 2B = -0.384178 1A -> 4B = 0.525933 2A -> 1B = 0.181701 2A -> 3B = -0.719937 ------------------------------------------------------------- Excitation n. 7: 15.925587 eV f = 0.0000 = 0.9334 ------------------------------------------------------------- 1A -> 2B = 0.189680 1A -> 10B = -0.286923 2A -> 5B = -0.930197 ------------------------------------------------------------- Excitation n. 8: 15.993848 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.463889 1A -> 9B = 0.274956 2A -> 6B = -0.726495 2A -> 7B = 0.419948 ------------------------------------------------------------- Excitation n. 9: 15.993848 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.274956 1A -> 9B = 0.463889 2A -> 6B = -0.419948 2A -> 7B = -0.726495 ------------------------------------------------------------- Excitation n. 10: 16.270017 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.495995 1A -> 7B = 0.551379 2A -> 8B = 0.650586 2A -> 9B = 0.146127 ------------------------------------------------------------- Excitation n. 11: 16.270017 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.551379 1A -> 7B = 0.495995 2A -> 8B = 0.146127 2A -> 9B = -0.650586 ------------------------------------------------------------- Excitation n. 12: 16.710121 eV f = 0.0000 = 0.9425 ------------------------------------------------------------- 1A -> 5B = 0.915118 2A -> 2B = -0.166608 2A -> 10B = 0.346658 ------------------------------------------------------------- Excitation n. 13: 17.637002 eV f = 0.0000 = 0.8770 ------------------------------------------------------------- 1A -> 3B = -0.757726 2A -> 4B = -0.642965 ------------------------------------------------------------- Excitation n. 14: 17.717031 eV f = 0.0000 = 0.8830 ------------------------------------------------------------- 1A -> 2B = -0.104618 1A -> 4B = 0.774690 2A -> 3B = 0.614793 ------------------------------------------------------------- Excitation n. 15: 22.696265 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.485203 1A -> 7B = 0.460963 2A -> 8B = -0.709663 2A -> 9B = -0.219046 ------------------------------------------------------------- Excitation n. 16: 22.696265 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.460963 1A -> 7B = -0.485203 2A -> 8B = 0.219046 2A -> 9B = -0.709663 ------------------------------------------------------------- Excitation n. 17: 23.022417 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.837800 2A -> 6B = -0.297290 2A -> 7B = 0.453206 ------------------------------------------------------------- Excitation n. 18: 23.022417 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 9B = -0.837800 2A -> 6B = -0.453206 2A -> 7B = -0.297290 ------------------------------------------------------------- Excitation n. 19: 25.191016 eV f = 0.0000 = 0.9953 ------------------------------------------------------------- 1A -> 5B = 0.347127 2A -> 10B = -0.928843 ------------------------------------------------------------- Excitation n. 20: 26.134409 eV f = 0.0000 = 0.9955 ------------------------------------------------------------- 1A -> 10B = 0.948054 2A -> 5B = -0.285813 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 = -0.9982007545 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.506 seconds Total CPU time for QuAcK = 17.985 seconds