210 significant shell pairs computed in 0.000107 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.427268 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 1.3228082878 ------------------ Nuclear repulsion energy = 0.7559674438 ------------------ 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 = 1.157 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.7147322994 | -0.7499496409 | 1.000000 | | 2 | -0.7481110340 | -0.6737414920 | 0.013180 | | 3 | -0.7520705957 | -0.6499440121 | 0.005958 | | 4 | -0.7528461292 | -0.6416355465 | 0.003610 | | 5 | -0.7530455074 | -0.6383565877 | 0.002178 | | 6 | -0.7531024981 | -0.6369308306 | 0.001311 | | 7 | -0.7531196631 | -0.6362704763 | 0.000789 | | 8 | -0.7531250318 | -0.6359532281 | 0.000475 | | 9 | -0.7531267651 | -0.6357977504 | 0.000286 | | 10 | -0.7531273400 | -0.6357207484 | 0.000172 | | 11 | -0.7531275349 | -0.6356824029 | 0.000103 | | 12 | -0.7531276022 | -0.6356632532 | 0.000062 | | 13 | -0.7531276257 | -0.6356536756 | 0.000037 | | 14 | -0.7531276340 | -0.6356488819 | 0.000022 | | 15 | -0.7531276369 | -0.6356464816 | 0.000014 | | 16 | -0.7531276380 | -0.6356452794 | 0.000008 | | 17 | -0.7531276383 | -0.6356446773 | 0.000005 | | 18 | -0.7531276385 | -0.6356443757 | 0.000003 | | 19 | -0.7531276385 | -0.6356442246 | 0.000002 | | 20 | -0.7531276386 | -0.6356441489 | 0.000001 | | 21 | -0.7531276386 | -0.6356441110 | 0.000001 | | 22 | -0.7531276386 | -0.6356440920 | 0.000000 | | 23 | -0.7531276386 | -0.6356440825 | 0.000000 | | 24 | -0.7531276386 | -0.6356440778 | 0.000000 | | 25 | -0.7531276386 | -0.6356440754 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.8781596016 au One-electron a energy: -1.8781596016 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.1968440438 au Kinetic a energy: 1.1968440438 au Kinetic b energy: 0.0000000000 au Potential energy: -3.0750036453 au Potential a energy: -3.0750036453 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.3690645192 au Two-electron aa energy: 0.3690645192 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 1.0047085946 au Hartree aa energy: 1.0047085946 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6356440754 au Exchange a energy: -0.6356440754 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.5090950824 au Nuclear repulsion: 0.7559674438 au UHF energy: -0.7531276386 au ------------------------------------------------- UHF HOMO a energy: -5.495237 eV UHF LUMO a energy: 3.881587 eV UHF HOMOa-LUMOa gap: 9.376824 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: -4.050571 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 -0.000000 0.000000 ------------------------------------------------- ----------------------------------------- UHF spin-up orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.98454743 0.52579823 0.05570540 0.11213780 -0.00000001 2 0.00617587 0.18693231 -0.10092856 -1.66780360 0.00000007 3 0.25784209 0.09726611 1.20763460 1.86354234 -0.00000008 4 0.25147614 1.51702659 -1.04440108 -4.03006360 0.00000016 5 0.00000000 -0.00000005 0.00000000 -0.00000084 -0.39449199 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24 2.56280231 25 2.73320161 26 3.12112455 27 3.21904878 28 3.21904878 29 3.33882839 30 4.04439389 31 4.04439389 32 4.39727845 33 4.83281513 34 4.83281513 35 5.00834867 36 5.49733435 37 5.49733435 38 6.12590798 39 6.12590798 40 6.63133267 41 6.63133267 42 7.15365012 43 7.15365012 44 7.26160357 45 7.37731636 46 7.37731636 47 7.55615501 48 7.64452085 49 7.64452085 50 7.75385571 51 7.75385571 52 8.15672262 53 8.15672262 54 8.55305899 55 9.24949465 56 9.24949465 57 9.25889963 58 9.58413635 59 9.61301401 60 9.61301401 61 9.68962184 62 9.68962184 63 9.92464724 64 12.60315967 65 12.99435991 66 12.99435991 67 13.08966518 68 16.62893513 69 26.10131776 70 26.53143552 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.14885575 2 0.16596363 3 0.21603897 4 0.42859442 5 0.42859442 6 0.51619899 7 0.74799973 8 0.74799973 9 0.75662508 10 0.99513741 11 1.06250827 12 1.33903376 13 1.62046157 14 1.62046157 15 1.84087075 16 1.84087075 17 2.04112857 18 2.14839310 19 2.14839310 20 2.47966976 21 2.47966976 22 2.48436712 23 2.48436712 24 2.62138824 25 2.80427492 26 3.19410495 27 3.25208165 28 3.25208165 29 3.38350843 30 4.10101046 31 4.10101046 32 4.46197734 33 4.87850312 34 4.87850312 35 5.06359130 36 5.53091802 37 5.53091802 38 6.16920303 39 6.16920303 40 6.65972014 41 6.65972014 42 7.18695883 43 7.18695883 44 7.30841865 45 7.40954555 46 7.40954555 47 7.58811624 48 7.70254680 49 7.70254680 50 7.79961325 51 7.79961325 52 8.18967940 53 8.18967940 54 8.61512731 55 9.28900697 56 9.28900697 57 9.30973604 58 9.63461430 59 9.66051630 60 9.66051630 61 9.73468546 62 9.73468546 63 9.98710079 64 12.65130691 65 13.03161607 66 13.03161607 67 13.10848530 68 16.66559217 69 26.12108182 70 26.54984161 Total CPU time for UHF = 2.060 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.113 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 | 0.371188 | 10.100539 | | 2 | 0.579835 | 15.778120 | | 3 | 0.579835 | 15.778120 | | 4 | 0.604202 | 16.441179 | | 5 | 0.926752 | 25.218193 | | 6 | 0.932054 | 25.362469 | | 7 | 0.932054 | 25.362469 | | 8 | 1.104662 | 30.059392 | | 9 | 1.130284 | 30.756601 | | 10 | 1.258667 | 34.250065 | | 11 | 1.331378 | 36.228644 | | 12 | 1.346411 | 36.637719 | | 13 | 1.346411 | 36.637719 | | 14 | 1.460546 | 39.743488 | | 15 | 1.621103 | 44.112468 | | 16 | 1.637969 | 44.571406 | | 17 | 1.637969 | 44.571406 | | 18 | 1.752110 | 47.677337 | | 19 | 1.752110 | 47.677337 | | 20 | 1.909530 | 51.960960 | ------------------------------------------------------------- *** 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| -25.526574 -4.050571| 1.259789 -2.176019| 0.875326 0.939424| -24.423848 -6.094777| | 2| -5.495237 4.516100| -0.220171 -0.708328| 0.968023 0.894435| -5.708368 3.882547| | 3| 3.881587 5.878720| -0.178915 -0.830171| 0.989788 0.951720| 3.704499 5.088630| | 4| 9.479741 11.662648| -0.411217 -1.006562| 0.970912 0.957771| 9.080486 10.698592| | 5| 9.750285 11.662648| -0.703663 -1.006562| 0.972834 0.957771| 9.065738 10.698592| | 6| 9.750285 14.046490| -0.703663 -1.748433| 0.972834 0.895559| 9.065738 12.480664| | 7| 17.912465 20.354109| -0.638250 -1.114445| 0.942298 0.751696| 17.311042 19.516386| | 8| 18.710126 20.354109| -1.099692 -1.114445| 0.635937 0.751696| 18.010792 19.516386| | 9| 18.710126 20.588817| -1.099692 -1.171917| 0.635937 0.894210| 18.010792 19.540878| | 10| 25.035728 27.079068| -0.772862 -0.582466| 0.928139 0.589349| 24.318405 26.735792| | 11| 28.005925 28.912323| -1.062793 -0.841339| 0.664428 0.750115| 27.299775 28.281221| | 12| 33.183697 36.436965| -1.024973 -1.475920| 0.861786 0.634237| 32.300389 35.500881| | 13| 41.886186 44.095005| -0.570539 -0.668984| 0.669199 0.629378| 41.504382 43.673961| | 14| 41.886186 44.095005| -0.570539 -0.668984| 0.669199 0.629378| 41.504382 43.673961| | 15| 48.886142 50.092645| 0.200754 0.537572| 0.632140 0.494900| 49.013047 50.358689| | 16| 48.886142 50.092645| 0.200754 0.537572| 0.632140 0.494900| 49.013047 50.358689| | 17| 53.089019 55.541938| -1.772093 -1.644773| 0.349581 0.777691| 52.469529 54.262813| | 18| 56.818577 58.460754| -1.609219 -1.629169| 0.748456 0.783696| 55.614148 57.183981| | 19| 56.818577 58.460754| -1.609219 -1.629169| 0.748456 0.783696| 55.614148 57.183981| | 20| 66.181800 67.475251| -1.616071 -1.066170| 0.636738 0.907984| 65.152786 66.507186| | 21| 66.181800 67.475251| -1.616071 -1.066170| 0.636738 0.907984| 65.152786 66.507186| | 22| 66.483264 67.603073| -1.046981 -1.562261| 0.910714 0.710249| 65.529764 66.493478| | 23| 66.483264 67.603073| -1.046981 -1.562261| 0.910714 0.710249| 65.529764 66.493478| | 24| 69.737403 71.331607| -1.604076 -1.457319| 0.797678 0.698150| 68.457867 70.314179| | 25| 74.374204 76.308207| -2.084847 -2.029420| 0.598583 0.452721| 73.126251 75.389446| | 26| 84.930125 86.916023| -7.261316 -3.683625| 0.043867 0.261632| 84.611595 85.952270| | 27| 87.594779 88.493649| -1.613153 -1.999791| 0.622101 0.488638| 86.591236 87.516475| | 28| 87.594779 88.493649| -1.613153 -1.999791| 0.622101 0.488638| 86.591236 87.516475| | 29| 90.854148 92.069954| -3.001829 -2.666583| 0.275167 0.434868| 90.028143 90.910343| | 30| 110.053563 111.594179| -2.153546 -1.974417| 0.476550 0.583974| 109.027291 110.441170| | 31| 110.053563 111.594179| -2.153546 -1.974417| 0.476550 0.583974| 109.027291 110.441170| | 32| 119.656041 121.416588| -0.782971 -1.833723| 0.233362 0.422231| 119.473326 120.642333| | 33| 131.507598 132.750832| -1.517044 -1.399821| 0.677146 0.651512| 130.480338 131.838831| | 34| 131.507598 132.750832| -1.517044 -1.399821| 0.677146 0.651512| 130.480338 131.838831| | 35| 136.284109 137.787338| -1.901728 -2.366463| 0.446404 0.233924| 135.435170 137.233766| | 36| 149.590087 150.503945| -4.203331 -5.377935| 0.044174 0.049883| 149.404408 150.235679| | 37| 149.590087 150.503945| -4.203331 -5.377935| 0.044174 0.049883| 149.404408 150.235679| | 38| 166.694447 167.872565| -0.002353 0.102027| 0.240526 0.210197| 166.693881 167.894011| | 39| 166.694447 167.872565| -0.002353 0.102027| 0.240526 0.210197| 166.693881 167.894011| | 40| 180.447753 181.220215| -1.554989 -1.503064| 0.792940 0.794235| 179.214739 180.026430| | 41| 180.447753 181.220215| -1.554989 -1.503064| 0.792940 0.794235| 179.214739 180.026430| | 42| 194.660735 195.567111| -1.796385 -1.728156| 0.834087 0.807502| 193.162392 194.171623| | 43| 194.660735 195.567111| -1.796385 -1.728156| 0.834087 0.807502| 193.162392 194.171623| | 44| 197.598298 198.872201| 8.104819 17.441055| 0.041565 0.011332| 197.935172 199.069841| | 45| 200.747003 201.624004| -11.481193 -6.370443| 0.019824 0.089034| 200.519396 201.056819| | 46| 200.747003 201.624004| -11.481193 -6.370443| 0.019824 0.089034| 200.519396 201.056819| | 47| 205.613451 206.483160| -1.393828 -1.354055| 0.843188 0.843778| 204.438191 205.340639| | 48| 208.018008 209.596974| -2.354425 -2.514476| 0.556435 0.489532| 206.707923 208.366057| | 49| 208.018008 209.596974| -2.354425 -2.514476| 0.556435 0.489532| 206.707923 208.366057| | 50| 210.993161 212.238287| -1.484909 -1.999881| 0.118279 0.178125| 210.817527 211.882058| | 51| 210.993161 212.238287| -1.484909 -1.999881| 0.118279 0.178125| 210.817527 211.882058| | 52| 221.955728 222.852527| -0.727750 -0.757020| 0.327810 0.268624| 221.717164 222.649174| | 53| 221.955728 222.852527| -0.727750 -0.757020| 0.327810 0.268624| 221.717164 222.649174| | 54| 232.740590 234.429555| -2.064295 -2.198275| 0.763308 0.770347| 231.164897 232.736120| | 55| 251.691570 252.766754| -0.847222 -0.971987| 0.369380 0.416638| 251.378622 252.361788| | 56| 251.691570 252.766754| -0.847222 -0.971987| 0.369380 0.416638| 251.378622 252.361788| | 57| 251.947492 253.330821| -2.053718 -2.154076| 0.784874 0.774008| 250.335583 251.663550| | 58| 260.797634 262.171209| -1.970979 -2.049687| 0.637915 0.631770| 259.540317 260.876278| | 59| 261.583435 262.876038| -1.530167 -1.621248| 0.577140 0.586714| 260.700315 261.924829| | 60| 261.583435 262.876038| -1.530167 -1.621248| 0.577140 0.586714| 260.700315 261.924829| | 61| 263.668040 264.894284| -1.961930 -1.943154| 0.825162 0.789415| 262.049131 263.360328| | 62| 263.668040 264.894284| -1.961930 -1.943154| 0.825162 0.789415| 262.049131 263.360328| | 63| 270.063407 271.762855| 0.003402 -0.612336| 0.287221 0.308542| 270.064384 271.573924| | 64| 342.949443 344.259596| -2.044016 -2.130363| 0.400131 0.523531| 342.131569 343.144285| | 65| 353.594544 354.608335| -1.686249 -1.660433| 0.737385 0.768442| 352.351129 353.332389| | 66| 353.594544 354.608335| -1.686249 -1.660433| 0.737385 0.768442| 352.351129 353.332389| | 67| 356.187932 356.700054| -0.606715 -1.380866| 0.272617 0.496385| 356.022531 356.014613| | 68| 452.496373 453.493862| -2.380178 -2.376356| 0.745981 0.765323| 450.720805 451.675182| | 69| 710.253033 710.790841| -2.069061 -2.047363| 0.854517 0.901838| 708.484985 708.944450| | 70| 721.957134 722.457989| -2.076642 -2.068310| 0.914201 0.903753| 720.058665 720.588747| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -6.094777 eV UG0W0 HOMO-LUMO gap : -6.094777 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -0.783933 au RPA@UG0W0 correlation energy: -0.030805 au GM@UG0W0 total energy : -0.811127 au GM@UG0W0 correlation energy: -0.058000 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | -0.397973 | -10.829388 | | 2 | 0.018475 | 0.502741 | | 3 | 0.107659 | 2.929564 | | 4 | 0.133763 | 3.639872 | | 5 | 0.277893 | 7.561862 | | 6 | 0.277893 | 7.561862 | | 7 | 0.357991 | 9.741441 | | 8 | 0.582059 | 15.838638 | | 9 | 0.603145 | 16.412408 | | 10 | 0.603145 | 16.412408 | | 11 | 0.724408 | 19.712133 | | 12 | 0.777834 | 21.165952 | | 13 | 0.878937 | 23.917106 | | 14 | 0.882282 | 24.008129 | | 15 | 0.882282 | 24.008129 | | 16 | 0.937122 | 25.500388 | | 17 | 0.983459 | 26.761278 | | 18 | 1.166719 | 31.748054 | | 19 | 1.262096 | 34.343392 | | 20 | 1.262096 | 34.343392 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: -10.829388 eV f = 0.0000 = 0.0314 ------------------------------------------------------------- 2A -> 1B = 0.992634 ------------------------------------------------------------- Excitation n. 2: 0.502741 eV f = 0.0000 = 1.9899 ------------------------------------------------------------- 1A -> 1B = -0.652064 1A -> 3B = -0.128315 2A -> 2B = 0.688875 2A -> 6B = -0.280025 ------------------------------------------------------------- Excitation n. 3: 2.929564 eV f = 0.0000 = 0.1123 ------------------------------------------------------------- 1A -> 1B = 0.693399 1A -> 3B = 0.165505 2A -> 2B = 0.694910 ------------------------------------------------------------- Excitation n. 4: 3.639872 eV f = 0.0000 = 0.9785 ------------------------------------------------------------- 2A -> 3B = 0.990823 ------------------------------------------------------------- Excitation n. 5: 7.561862 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 2A -> 4B = 0.998463 ------------------------------------------------------------- Excitation n. 6: 7.561862 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 2A -> 5B = 0.998463 ------------------------------------------------------------- Excitation n. 7: 9.741441 eV f = 0.0000 = 0.9072 ------------------------------------------------------------- 1A -> 1B = -0.198985 2A -> 2B = 0.201414 2A -> 6B = 0.956069 ------------------------------------------------------------- Excitation n. 8: 15.838638 eV f = 0.0000 = 0.9262 ------------------------------------------------------------- 1A -> 2B = 0.233663 1A -> 6B = -0.138469 2A -> 9B = 0.958994 ------------------------------------------------------------- Excitation n. 9: 16.412408 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.140644 2A -> 7B = 0.988703 ------------------------------------------------------------- Excitation n. 10: 16.412408 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 4B = 0.140644 2A -> 8B = -0.988703 ------------------------------------------------------------- Excitation n. 11: 19.712133 eV f = 0.0000 = 0.0810 ------------------------------------------------------------- 1A -> 2B = -0.883811 1A -> 6B = 0.366326 2A -> 9B = 0.270068 ------------------------------------------------------------- Excitation n. 12: 21.165952 eV f = 0.0000 = 1.0011 ------------------------------------------------------------- 1A -> 1B = -0.221886 1A -> 3B = 0.959869 1A -> 10B = -0.129919 ------------------------------------------------------------- Excitation n. 13: 23.917106 eV f = 0.0000 = 0.9903 ------------------------------------------------------------- 2A -> 10B = -0.991842 ------------------------------------------------------------- Excitation n. 14: 24.008129 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 4B = 0.982252 2A -> 8B = 0.141594 ------------------------------------------------------------- Excitation n. 15: 24.008129 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.982252 2A -> 7B = -0.141594 ------------------------------------------------------------- Excitation n. 16: 25.500388 eV f = 0.0000 = 0.9996 ------------------------------------------------------------- 2A -> 11B = -0.993491 ------------------------------------------------------------- Excitation n. 17: 26.761278 eV f = 0.0000 = 0.9956 ------------------------------------------------------------- 1A -> 2B = 0.394900 1A -> 6B = 0.901333 1A -> 12B = 0.140647 ------------------------------------------------------------- Excitation n. 18: 31.748054 eV f = 0.0000 = 0.9933 ------------------------------------------------------------- 1A -> 3B = 0.102081 1A -> 9B = -0.106910 2A -> 12B = -0.979452 ------------------------------------------------------------- Excitation n. 19: 34.343392 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 7B = 0.996287 ------------------------------------------------------------- Excitation n. 20: 34.343392 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.996287 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 = -0.7531276386 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.538 seconds Total CPU time for QuAcK = 18.870 seconds