209 significant shell pairs computed in 0.000103 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 2.937659 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 6.5195551328 ------------------ Nuclear repulsion energy = 0.1533846987 ------------------ 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 = 0.840 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9926642294 | -0.6224476992 | 1.000000 | | 2 | -0.9989492353 | -0.6250642904 | 0.013165 | | 3 | -0.9996309641 | -0.6254296099 | 0.005371 | | 4 | -0.9997232469 | -0.6255383572 | 0.002155 | | 5 | -0.9997367974 | -0.6255801065 | 0.000857 | | 6 | -0.9997388416 | -0.6255968093 | 0.000339 | | 7 | -0.9997391530 | -0.6256034990 | 0.000134 | | 8 | -0.9997392006 | -0.6256061683 | 0.000053 | | 9 | -0.9997392079 | -0.6256072301 | 0.000021 | | 10 | -0.9997392091 | -0.6256076515 | 0.000008 | | 11 | -0.9997392092 | -0.6256078186 | 0.000003 | | 12 | -0.9997392093 | -0.6256078847 | 0.000001 | | 13 | -0.9997392093 | -0.6256079109 | 0.000001 | | 14 | -0.9997392093 | -0.6256079212 | 0.000000 | | 15 | -0.9997392093 | -0.6256079253 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.3062585339 au One-electron a energy: -1.3062585339 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.0013361445 au Kinetic a energy: 1.0013361445 au Kinetic b energy: 0.0000000000 au Potential energy: -2.3075946785 au Potential a energy: -2.3075946785 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.1531346259 au Two-electron aa energy: 0.1531346259 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.7787425512 au Hartree aa energy: 0.7787425512 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6256079253 au Exchange a energy: -0.6256079253 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.1531239080 au Nuclear repulsion: 0.1533846987 au UHF energy: -0.9997392093 au ------------------------------------------------- UHF HOMO a energy: -13.434902 eV UHF LUMO a energy: 6.143042 eV UHF HOMOa-LUMOa gap: 19.577944 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: 0.841981 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 -0.70676619 0.72342930 0.00504668 -0.08642551 0.05329177 2 0.00346530 -0.00347650 -0.14449307 -0.19168337 0.02812248 3 0.00628267 -0.00459623 1.64611529 1.96017161 -0.42196085 4 0.00404540 0.00032494 -1.25302007 -1.57040874 0.28612757 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 -0.00027665 -0.00025793 -0.04611380 0.06115617 -0.56302599 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 0.00070618 0.00062509 0.16479217 -0.21841913 2.03584924 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 -0.00082359 -0.00091428 -0.10041132 0.13725737 -1.07260579 14 -0.00050526 0.00051306 -0.01571769 -0.01722846 0.00415184 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-3.25756435 -3.29943370 59 0.00093824 -0.00003976 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 -0.08944573 -3.24679205 -3.31606377 61 0.15231103 3.59462959 0.00000000 0.00000000 0.00000000 62 -1.60756722 0.06811556 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 1.67753810 0.00864538 0.03804164 64 0.06811556 1.60756722 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.06812291 1.60774064 0.00000000 0.00000000 0.00000000 67 -3.59462959 0.15231103 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 1.67753810 0.00864538 0.03804164 69 -1.60774064 0.06812291 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 3.75439458 0.01826681 0.08704078 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.50626572 2 -0.49372355 3 0.22575262 4 0.26241312 5 0.43683921 6 0.47197897 7 0.47197897 8 0.48474956 9 0.48474956 10 0.55900187 11 1.12742817 12 1.12920142 13 1.75955551 14 1.81546266 15 1.81546266 16 1.83588611 17 1.83588611 18 1.92952852 19 2.06803542 20 2.06803542 21 2.06824718 22 2.06824718 23 2.06826588 24 2.06826588 25 2.06852569 26 2.06852569 27 2.07010887 28 2.08541999 29 3.04304325 30 3.07347346 31 4.37237797 32 4.42086293 33 4.42086293 34 4.44134091 35 4.44134091 36 4.54312364 37 6.05519866 38 6.05519866 39 6.05520127 40 6.05520127 41 6.05520927 42 6.05520927 43 6.05520961 44 6.05520961 45 6.05522308 46 6.05522308 47 6.05522324 48 6.05522324 49 6.05527856 50 6.05541459 51 8.12101714 52 8.12101714 53 8.12113198 54 8.12113198 55 8.12114080 56 8.12114080 57 8.12124013 58 8.12124013 59 8.12168172 60 8.12525082 61 9.63130100 62 9.64983208 63 9.67324660 64 9.69548858 65 9.69548858 66 9.70558390 67 9.70558390 68 9.75550054 69 22.28023560 70 22.58788298 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 0.03094222 2 0.06557470 3 0.35068544 4 0.36144662 5 0.50121237 6 0.53801796 7 0.53801796 8 0.55144176 9 0.55144176 10 0.62881628 11 1.22119836 12 1.22508138 13 1.83068553 14 1.88470799 15 1.88470799 16 1.90456106 17 1.90456106 18 1.99419560 19 2.11289252 20 2.11289252 21 2.11307089 22 2.11307089 23 2.11308739 24 2.11308739 25 2.11331577 26 2.11331577 27 2.11510875 28 2.13129130 29 3.11914692 30 3.14889089 31 4.42165605 32 4.46928042 33 4.46928042 34 4.48941420 35 4.48941420 36 4.58958780 37 6.08693268 38 6.08693268 39 6.08693286 40 6.08693286 41 6.08694263 42 6.08694263 43 6.08694280 44 6.08694280 45 6.08695793 46 6.08695793 47 6.08695810 48 6.08695810 49 6.08701367 50 6.08714208 51 8.16521255 52 8.16521255 53 8.16532315 54 8.16532315 55 8.16533142 56 8.16533142 57 8.16542661 58 8.16542661 59 8.16588312 60 8.16940022 61 9.69233945 62 9.71155441 63 9.71770612 64 9.73863683 65 9.73863683 66 9.74862007 67 9.74862007 68 9.79812209 69 22.29224103 70 22.59995667 Total CPU time for UHF = 1.182 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 14.507 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 | 0.737836 | 20.077544 | | 2 | 0.745286 | 20.280261 | | 3 | 0.790326 | 21.505878 | | 4 | 0.797468 | 21.700203 | | 5 | 0.952955 | 25.931216 | | 6 | 0.969267 | 26.375099 | | 7 | 0.975815 | 26.553273 | | 8 | 0.975815 | 26.553273 | | 9 | 0.978391 | 26.623374 | | 10 | 0.978391 | 26.623374 | | 11 | 1.041533 | 28.341564 | | 12 | 1.041533 | 28.341564 | | 13 | 1.044945 | 28.434409 | | 14 | 1.044945 | 28.434409 | | 15 | 1.096281 | 29.831322 | | 16 | 1.101487 | 29.972991 | | 17 | 1.627853 | 44.296134 | | 18 | 1.628297 | 44.308220 | | 19 | 1.705441 | 46.407419 | | 20 | 1.705804 | 46.417294 | ------------------------------------------------------------- *** 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| -13.776192 0.841981| 0.021203 -0.703015| 0.964618 0.983812| -13.755739 0.150347| | 2| -13.434902 1.784378| 0.009335 -0.826267| 0.964332 0.980764| -13.425900 0.974005| | 3| 6.143042 9.542637| -0.163562 -1.063540| 0.993695 0.967500| 5.980511 8.513662| | 4| 7.140625 9.835463| -0.135107 -0.908188| 0.994950 0.971706| 7.006200 8.952972| | 5| 11.887000 13.638683| -0.259879 -0.537681| 0.991403 0.979488| 11.629355 13.112031| | 6| 12.843202 14.640214| -0.281733 -0.561608| 0.990864 0.979068| 12.564043 14.090362| | 7| 12.843202 14.640214| -0.281733 -0.561608| 0.990864 0.979068| 12.564043 14.090362| | 8| 13.190707 15.005494| -0.291811 -0.578258| 0.990534 0.978197| 12.901659 14.439844| | 9| 13.190707 15.005494| -0.291811 -0.578258| 0.990534 0.978197| 12.901659 14.439844| | 10| 15.211216 17.110963| -0.353991 -0.699270| 0.988255 0.967413| 14.861382 16.434480| | 11| 30.678883 33.230500| -0.546603 -0.386181| 0.818368 0.601683| 30.231561 32.998141| | 12| 30.727136 33.336162| -0.575657 -0.518794| 0.811566 0.554438| 30.259952 33.048523| | 13| 47.879944 49.815491| -0.704889 -0.843612| 0.937991 0.918514| 47.218764 49.040622| | 14| 49.401255 51.285517| -0.828299 -1.016501| 0.949112 0.933212| 48.615106 50.336906| | 15| 49.401255 51.285517| -0.828299 -1.016501| 0.949112 0.933212| 48.615106 50.336906| | 16| 49.957006 51.825746| -0.862036 -1.060696| 0.946936 0.931284| 49.140713 50.837937| | 17| 49.957006 51.825746| -0.862036 -1.060696| 0.946936 0.931284| 49.140713 50.837937| | 18| 52.505145 54.264826| -1.017761 -1.176976| 0.715008 0.810237| 51.777438 53.311197| | 19| 56.274110 57.494734| -0.554098 -0.649365| 0.948893 0.947120| 55.748330 56.879707| | 20| 56.274110 57.494734| -0.554098 -0.649365| 0.948893 0.947120| 55.748330 56.879707| | 21| 56.279872 57.499588| -0.559375 -0.659411| 0.955717 0.950954| 55.745268 56.872518| | 22| 56.279872 57.499588| -0.559375 -0.659411| 0.955717 0.950954| 55.745268 56.872518| | 23| 56.280381 57.500037| -0.558167 -0.658097| 0.955637 0.950863| 55.746976 56.874277| | 24| 56.280381 57.500037| -0.558167 -0.658097| 0.955637 0.950863| 55.746976 56.874277| | 25| 56.287451 57.506251| -0.542775 -0.638879| 0.950665 0.947171| 55.771454 56.901124| | 26| 56.287451 57.506251| -0.542775 -0.638879| 0.950665 0.947171| 55.771454 56.901124| | 27| 56.330531 57.555041| -0.561616 -0.664050| 0.842711 0.927970| 55.857251 56.938822| | 28| 56.747168 57.995390| -0.609091 -0.751032| 0.777462 0.907429| 56.273623 57.313882| | 29| 82.805425 84.876311| 1.607084 0.893231| 0.206235 0.415488| 83.136861 85.247438| | 30| 83.633473 85.685686| 0.641138 0.353277| 0.581988 0.635371| 84.006607 85.910147| | 31| 118.978465 120.319390| -0.539205 -0.554587| 0.801381 0.839345| 118.546357 119.853900| | 32| 120.297808 121.615315| -0.686719 -0.733817| 0.791830 0.864742| 119.754043 120.980753| | 33| 120.297808 121.615315| -0.686719 -0.733817| 0.791830 0.864742| 119.754043 120.980753| | 34| 120.855042 122.163183| -0.683262 -0.789736| 0.773073 0.793436| 120.326831 121.536577| | 35| 120.855042 122.163183| -0.683262 -0.789736| 0.773073 0.793436| 120.326831 121.536577| | 36| 123.624691 124.889045| -0.814866 -0.873264| 0.816972 0.876061| 122.958968 124.124012| | 37| 164.770348 165.633875| -0.762046 -0.800469| 0.959773 0.957759| 164.038957 164.867218| | 38| 164.770348 165.633875| -0.762046 -0.800469| 0.959773 0.957759| 164.038957 164.867218| | 39| 164.770419 165.633880| -0.762127 -0.800482| 0.959782 0.957768| 164.038943 164.867203| | 40| 164.770419 165.633880| -0.762127 -0.800482| 0.959782 0.957768| 164.038943 164.867203| | 41| 164.770637 165.634145| -0.762748 -0.801177| 0.960025 0.957901| 164.038379 164.866697| | 42| 164.770637 165.634145| -0.762748 -0.801177| 0.960025 0.957901| 164.038379 164.866697| | 43| 164.770646 165.634150| -0.762755 -0.801177| 0.960025 0.957901| 164.038382 164.866702| | 44| 164.770646 165.634150| -0.762755 -0.801177| 0.960025 0.957901| 164.038382 164.866702| | 45| 164.771013 165.634562| -0.763161 -0.801627| 0.960078 0.957956| 164.038318 164.866639| | 46| 164.771013 165.634562| -0.763161 -0.801627| 0.960078 0.957956| 164.038318 164.866639| | 47| 164.771017 165.634567| -0.763161 -0.801626| 0.960078 0.957956| 164.038322 164.866644| | 48| 164.771017 165.634567| -0.763161 -0.801626| 0.960078 0.957956| 164.038322 164.866644| | 49| 164.772522 165.636079| -0.761499 -0.800061| 0.959830 0.957637| 164.041613 164.869911| | 50| 164.776224 165.639573| -0.762130 -0.800490| 0.959310 0.957478| 164.045105 164.873121| | 51| 220.984132 222.186751| -2.226214 -2.321424| 0.864002 0.856718| 219.060679 220.197946| | 52| 220.984132 222.186751| -2.226214 -2.321424| 0.864002 0.856718| 219.060679 220.197946| | 53| 220.987257 222.189760| -2.235097 -2.330236| 0.865635 0.858790| 219.052479 220.188576| | 54| 220.987257 222.189760| -2.235097 -2.330236| 0.865635 0.858790| 219.052479 220.188576| | 55| 220.987497 222.189985| -2.235090 -2.330227| 0.865630 0.858785| 219.052736 220.188820| | 56| 220.987497 222.189985| -2.235090 -2.330227| 0.865630 0.858785| 219.052736 220.188820| | 57| 220.990200 222.192576| -2.226995 -2.322303| 0.864057 0.856870| 219.065949 220.202663| | 58| 220.990200 222.192576| -2.226995 -2.322303| 0.864057 0.856870| 219.065949 220.202663| | 59| 221.002217 222.204998| -2.224572 -2.323405| 0.857755 0.851975| 219.094077 220.225515| | 60| 221.099337 222.300703| -2.236287 -2.332467| 0.861736 0.854704| 219.172248 220.307135| | 61| 262.081049 263.741990| -2.584108 -2.721041| 0.671142 0.826008| 260.346745 261.494389| | 62| 262.585306 264.264856| -2.754381 -2.909495| 0.854827 0.867500| 260.230785 261.740870| | 63| 263.222447 264.432252| -1.665397 -1.808746| 0.930299 0.920610| 261.673131 262.767103| | 64| 263.827682 265.001806| -1.694317 -1.761949| 0.929672 0.926609| 262.252524 263.369168| | 65| 263.827682 265.001806| -1.694317 -1.761949| 0.929672 0.926609| 262.252524 263.369168| | 66| 264.102390 265.273464| -1.713480 -1.781731| 0.928756 0.925463| 262.510985 263.624537| | 67| 264.102390 265.273464| -1.713480 -1.781731| 0.928756 0.925463| 262.510985 263.624537| | 68| 265.460691 266.620483| -1.791474 -1.866992| 0.915301 0.917754| 263.820952 264.907043| | 69| 606.276091 606.602776| -0.862090 -0.865264| 0.971820 0.971602| 605.438296 605.762084| | 70| 614.647603 614.976145| -1.227073 -1.233698| 0.940890 0.940189| 613.493063 613.816236| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: 0.150347 eV UG0W0 HOMO-LUMO gap : 0.150347 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.028046 au RPA@UG0W0 correlation energy: -0.028307 au GM@UG0W0 total energy : -1.053919 au GM@UG0W0 correlation energy: -0.054180 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.023609 | 0.642438 | | 2 | 0.024003 | 0.653165 | | 3 | 0.360062 | 9.797778 | | 4 | 0.360091 | 9.798583 | | 5 | 0.458059 | 12.464413 | | 6 | 0.458841 | 12.485694 | | 7 | 0.578857 | 15.751498 | | 8 | 0.582459 | 15.849516 | | 9 | 0.598112 | 16.275464 | | 10 | 0.598112 | 16.275464 | | 11 | 0.598624 | 16.289376 | | 12 | 0.598624 | 16.289376 | | 13 | 0.703297 | 19.137689 | | 14 | 0.703626 | 19.146633 | | 15 | 0.874379 | 23.793056 | | 16 | 0.874379 | 23.793056 | | 17 | 0.874984 | 23.809535 | | 18 | 0.874984 | 23.809535 | | 19 | 0.882751 | 24.020868 | | 20 | 0.887673 | 24.154799 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 0.642438 eV f = 0.0000 = 0.0032 ------------------------------------------------------------- 1A -> 2B = 0.621980 1A -> 4B = -0.260953 2A -> 1B = -0.666071 2A -> 3B = 0.304526 ------------------------------------------------------------- Excitation n. 2: 0.653165 eV f = 0.0000 = 1.9969 ------------------------------------------------------------- 1A -> 1B = 0.640052 1A -> 3B = -0.295875 2A -> 2B = -0.649333 2A -> 4B = 0.268906 ------------------------------------------------------------- Excitation n. 3: 9.797778 eV f = 0.0000 = 0.2669 ------------------------------------------------------------- 1A -> 1B = -0.750382 1A -> 3B = -0.142875 2A -> 2B = -0.627807 2A -> 4B = 0.108425 ------------------------------------------------------------- Excitation n. 4: 9.798583 eV f = 0.0000 = 0.2838 ------------------------------------------------------------- 1A -> 2B = 0.635442 1A -> 4B = -0.135173 2A -> 1B = 0.731972 2A -> 3B = 0.181139 ------------------------------------------------------------- Excitation n. 5: 12.464413 eV f = 0.0000 = 0.9626 ------------------------------------------------------------- 1A -> 1B = 0.148700 1A -> 3B = 0.633808 1A -> 5B = -0.121739 2A -> 2B = -0.417510 2A -> 4B = -0.607066 ------------------------------------------------------------- Excitation n. 6: 12.485694 eV f = 0.0000 = 0.9322 ------------------------------------------------------------- 1A -> 2B = -0.447868 1A -> 4B = -0.556063 2A -> 1B = 0.126464 2A -> 3B = 0.664603 2A -> 5B = -0.119019 ------------------------------------------------------------- Excitation n. 7: 15.751498 eV f = 0.0000 = 0.9122 ------------------------------------------------------------- 1A -> 4B = -0.409524 1A -> 10B = 0.451011 2A -> 3B = -0.401556 2A -> 5B = -0.674549 ------------------------------------------------------------- Excitation n. 8: 15.849516 eV f = 0.0000 = 0.9020 ------------------------------------------------------------- 1A -> 3B = 0.440334 1A -> 5B = 0.641545 2A -> 4B = 0.397965 2A -> 10B = -0.471022 ------------------------------------------------------------- Excitation n. 9: 16.275464 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.671600 2A -> 6B = -0.631389 2A -> 7B = 0.378345 ------------------------------------------------------------- Excitation n. 10: 16.275464 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 9B = 0.671600 2A -> 6B = 0.378345 2A -> 7B = 0.631389 ------------------------------------------------------------- Excitation n. 11: 16.289376 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.320660 1A -> 7B = 0.625944 2A -> 8B = 0.575702 2A -> 9B = 0.410492 ------------------------------------------------------------- Excitation n. 12: 16.289376 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.625944 1A -> 7B = -0.320660 2A -> 8B = 0.410492 2A -> 9B = -0.575702 ------------------------------------------------------------- Excitation n. 13: 19.137689 eV f = 0.0000 = 0.8883 ------------------------------------------------------------- 1A -> 3B = -0.523133 1A -> 5B = 0.504960 2A -> 4B = -0.612655 2A -> 10B = -0.302360 ------------------------------------------------------------- Excitation n. 14: 19.146633 eV f = 0.0000 = 0.8871 ------------------------------------------------------------- 1A -> 4B = 0.650886 1A -> 10B = 0.267110 2A -> 3B = 0.498054 2A -> 5B = -0.502263 ------------------------------------------------------------- Excitation n. 15: 23.793056 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.612278 1A -> 7B = 0.357689 2A -> 8B = -0.704145 ------------------------------------------------------------- Excitation n. 16: 23.793056 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.357689 1A -> 7B = 0.612278 2A -> 9B = -0.704145 ------------------------------------------------------------- Excitation n. 17: 23.809535 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.687520 1A -> 9B = -0.267581 2A -> 6B = 0.671150 ------------------------------------------------------------- Excitation n. 18: 23.809535 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.267581 1A -> 9B = -0.687520 2A -> 7B = 0.671150 ------------------------------------------------------------- Excitation n. 19: 24.020868 eV f = 0.0000 = 0.9957 ------------------------------------------------------------- 1A -> 3B = 0.106303 1A -> 5B = 0.553386 2A -> 10B = 0.821798 ------------------------------------------------------------- Excitation n. 20: 24.154799 eV f = 0.0000 = 0.9950 ------------------------------------------------------------- 1A -> 10B = 0.844605 2A -> 3B = 0.109817 2A -> 5B = 0.517247 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 = -0.9997392093 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.464 seconds Total CPU time for QuAcK = 16.995 seconds