210 significant shell pairs computed in 0.000108 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.514636 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 3.8739385572 ------------------ Nuclear repulsion energy = 0.2581352247 ------------------ 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 = 1.151 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9762652548 | -0.6514185359 | 1.000000 | | 2 | -0.9891032739 | -0.6438534870 | 0.022521 | | 3 | -0.9906492108 | -0.6404398087 | 0.008441 | | 4 | -0.9908512234 | -0.6391094457 | 0.003211 | | 5 | -0.9908796233 | -0.6386032668 | 0.001243 | | 6 | -0.9908838898 | -0.6384112286 | 0.000490 | | 7 | -0.9908845715 | -0.6383383052 | 0.000197 | | 8 | -0.9908846866 | -0.6383105738 | 0.000080 | | 9 | -0.9908847070 | -0.6383000139 | 0.000033 | | 10 | -0.9908847107 | -0.6382959879 | 0.000014 | | 11 | -0.9908847114 | -0.6382944516 | 0.000006 | | 12 | -0.9908847116 | -0.6382938647 | 0.000003 | | 13 | -0.9908847116 | -0.6382936404 | 0.000001 | | 14 | -0.9908847116 | -0.6382935546 | 0.000000 | | 15 | -0.9908847116 | -0.6382935218 | 0.000000 | | 16 | -0.9908847116 | -0.6382935092 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.4951115841 au One-electron a energy: -1.4951115841 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.0404031698 au Kinetic a energy: 1.0404031698 au Kinetic b energy: 0.0000000000 au Potential energy: -2.5355147539 au Potential a energy: -2.5355147539 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.2460916478 au Two-electron aa energy: 0.2460916478 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.8843851570 au Hartree aa energy: 0.8843851570 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6382935092 au Exchange a energy: -0.6382935092 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.2490199363 au Nuclear repulsion: 0.2581352247 au UHF energy: -0.9908847116 au ------------------------------------------------- UHF HOMO a energy: -12.215376 eV UHF LUMO a energy: 6.527710 eV UHF HOMOa-LUMOa gap: 18.743086 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: 0.430927 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 0.000002 0.000002 ------------------------------------------------- ----------------------------------------- UHF spin-up orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.69201559 -0.75592373 0.09691661 -0.04312610 0.00000000 2 -0.00530592 0.00194737 0.16480402 -0.19130673 0.00000000 3 -0.00800699 -0.00533038 -1.88331086 1.88500147 0.00000000 4 -0.03990516 -0.04593905 1.24654214 -1.94936687 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.49023303 6 0.00000000 0.00000000 0.00000000 0.00000000 0.02990334 7 -0.00189168 -0.00002213 -0.08019673 -0.04050106 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -1.76773858 9 0.00000000 0.00000000 0.00000000 0.00000000 -0.10782890 10 0.00999658 0.00423619 0.28480066 0.15465893 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 0.98307061 12 0.00000000 0.00000000 0.00000000 0.00000000 0.05996556 13 0.00370303 0.00644978 -0.15167188 -0.06683397 0.00000000 14 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0.00000000 -0.37818424 0.28357812 3.21854210 -3.39218453 61 -0.57849575 0.00000000 0.00000000 0.00000000 0.00000000 62 -1.62631431 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 1.38016974 1.83863645 -0.08026287 -0.16551106 64 -0.25871117 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -0.25869359 0.00000000 0.00000000 0.00000000 0.00000000 67 -3.63654935 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 1.38016974 1.83863645 -0.08026287 -0.16551106 69 -1.62620383 0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000000 3.16366757 3.92454960 -0.09135605 -0.28639663 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.55402149 2 -0.44890680 3 0.23988892 4 0.25902200 5 0.41608063 6 0.41608063 7 0.45065376 8 0.55634247 9 0.55634247 10 0.80516991 11 1.11041919 12 1.17644255 13 1.65631071 14 1.80385886 15 1.80385886 16 1.85086501 17 1.85086501 18 1.93144180 19 1.93144180 20 1.97686966 21 2.04263221 22 2.04263221 23 2.09253556 24 2.09253556 25 2.11516778 26 2.29861426 27 2.29861426 28 2.85642502 29 3.04904624 30 3.09765757 31 4.30702353 32 4.39911671 33 4.39911671 34 4.48904706 35 4.48904706 36 4.77038157 37 6.01472660 38 6.01472660 39 6.02627780 40 6.04813518 41 6.04813518 42 6.05590361 43 6.05590361 44 6.05672891 45 6.05672891 46 6.06281681 47 6.06281681 48 6.11115076 49 6.11115076 50 6.26931932 51 8.03362236 52 8.03362236 53 8.09652368 54 8.10704787 55 8.10704787 56 8.14104157 57 8.14104157 58 8.28411069 59 8.28411069 60 8.77835583 61 9.60389013 62 9.67406531 63 9.68215926 64 9.68215926 65 9.73650480 66 9.73650480 67 9.74417274 68 9.94618702 69 22.24056793 70 23.06936927 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 0.01583626 2 0.10365606 3 0.33222807 4 0.37689480 5 0.48434692 6 0.48434692 7 0.54706157 8 0.62394609 9 0.62394609 10 0.86738252 11 1.21844409 12 1.26189054 13 1.70827282 14 1.87529553 15 1.87529553 16 1.91990421 17 1.91990421 18 1.97846123 19 1.97846123 20 2.05095183 21 2.08824090 22 2.08824090 23 2.13789639 24 2.13789639 25 2.17384640 26 2.34330985 27 2.34330985 28 2.89776311 29 3.12520499 30 3.17460129 31 4.35950706 32 4.44886298 33 4.44886298 34 4.53781698 35 4.53781698 36 4.81585337 37 6.04772366 38 6.04772366 39 6.05941723 40 6.08064468 41 6.08064468 42 6.08825908 43 6.08825908 44 6.08907153 45 6.08907153 46 6.09511269 47 6.09511269 48 6.14326700 49 6.14326700 50 6.30254775 51 8.07958559 52 8.07958559 53 8.14216471 54 8.15242170 55 8.15242170 56 8.18614531 57 8.18614531 58 8.32823242 59 8.32823242 60 8.81941422 61 9.66427782 62 9.72658606 63 9.72658606 64 9.73537240 65 9.78034025 66 9.78034025 67 9.79183892 68 9.98967339 69 22.25306712 70 23.08212806 Total CPU time for UHF = 1.302 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.328 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 | 0.704652 | 19.174569 | | 2 | 0.727518 | 19.796778 | | 3 | 0.823152 | 22.399106 | | 4 | 0.834167 | 22.698835 | | 5 | 0.887176 | 24.141288 | | 6 | 0.887176 | 24.141288 | | 7 | 0.940961 | 25.604842 | | 8 | 0.986520 | 26.844576 | | 9 | 0.986520 | 26.844576 | | 10 | 1.047519 | 28.504448 | | 11 | 1.066333 | 29.016395 | | 12 | 1.066333 | 29.016395 | | 13 | 1.140559 | 31.036183 | | 14 | 1.140559 | 31.036183 | | 15 | 1.292521 | 35.171297 | | 16 | 1.384376 | 37.670779 | | 17 | 1.599332 | 43.520046 | | 18 | 1.641738 | 44.673966 | | 19 | 1.725720 | 46.959240 | | 20 | 1.770870 | 48.187820 | ------------------------------------------------------------- *** 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| -15.075693 0.430927| 0.143114 -0.894989| 0.959876 0.979456| -14.938321 -0.445676| | 2| -12.215376 2.820625| -0.000795 -0.760631| 0.964824 0.982172| -12.216144 2.073555| | 3| 6.527710 9.040386| -0.154984 -0.854286| 0.994324 0.973996| 6.373606 8.208314| | 4| 7.048348 10.255830| -0.137183 -1.128482| 0.994745 0.965178| 6.911886 9.166643| | 5| 11.322131 13.179751| -0.334732 -0.621891| 0.989027 0.978223| 10.991072 12.571403| | 6| 11.322131 13.179751| -0.334732 -0.621891| 0.989027 0.978223| 10.991072 12.571403| | 7| 12.262913 14.886304| -0.441070 -0.831554| 0.985935 0.970553| 11.828048 14.079236| | 8| 15.138850 16.978438| -0.357552 -0.673928| 0.988386 0.971271| 14.785451 16.323871| | 9| 15.138850 16.978438| -0.357552 -0.673928| 0.988386 0.971271| 14.785451 16.323871| | 10| 21.909789 23.602681| -0.497868 -0.648649| 0.978813 0.686941| 21.422469 23.157097| | 11| 30.216045 33.155553| -0.558558 0.932633| 0.518434 0.097197| 29.926470 33.246201| | 12| 32.012632 34.337791| -1.306988 -1.163550| 0.251592 0.303450| 31.683805 33.984711| | 13| 45.070510 46.484471| -0.358932 -0.305652| 0.437055 0.369959| 44.913637 46.371392| | 14| 49.085500 51.029391| -0.757446 -0.913296| 0.936478 0.918585| 48.376168 50.190450| | 15| 49.085500 51.029391| -0.757446 -0.913296| 0.936478 0.918585| 48.376168 50.190450| | 16| 50.364602 52.243255| -0.556585 -0.920876| 0.279318 0.203092| 50.209138 52.056232| | 17| 50.364602 52.243255| -0.556585 -0.920876| 0.279318 0.203092| 50.209138 52.056232| | 18| 52.557208 53.836672| -2.347454 -1.274744| 0.146381 0.482222| 52.213585 53.221963| | 19| 52.557208 53.836672| -2.347454 -1.274744| 0.146381 0.482222| 52.213585 53.221963| | 20| 53.793364 55.809242| -1.428339 -1.628804| 0.741465 0.768567| 52.734301 54.557398| | 21| 55.582854 56.823929| -0.538560 -0.636019| 0.949719 0.944383| 55.071373 56.223284| | 22| 55.582854 56.823929| -0.538560 -0.636019| 0.949719 0.944383| 55.071373 56.223284| | 23| 56.940793 58.175124| -0.595969 -0.699805| 0.949444 0.943765| 56.374954 57.514672| | 24| 56.940793 58.175124| -0.595969 -0.699805| 0.949444 0.943765| 56.374954 57.514672| | 25| 57.556647 59.153374| -1.857278 -1.271244| 0.199074 0.642463| 57.186911 58.336646| | 26| 62.548480 63.764709| -0.643730 -0.985997| 0.703901 0.328454| 62.095357 63.440854| | 27| 62.548480 63.764709| -0.643730 -0.985997| 0.703901 0.328454| 62.095357 63.440854| | 28| 77.727284 78.852151| -2.112798 -1.059571| 0.311530 0.298040| 77.069084 78.536356| | 29| 82.968774 85.041159| 0.832077 0.687087| 0.549771 0.558852| 83.426226 85.425139| | 30| 84.291556 86.385301| 0.374994 0.207821| 0.628236 0.598064| 84.527141 86.509591| | 31| 117.200080 118.628229| -1.008438 -0.944448| 0.559195 0.599027| 116.636167 118.062480| | 32| 119.706063 121.059728| -0.615599 -0.624301| 0.740027 0.752792| 119.250502 120.589759| | 33| 119.706063 121.059728| -0.615599 -0.624301| 0.740027 0.752792| 119.250502 120.589759| | 34| 122.153192 123.480290| -0.707562 -0.830914| 0.824853 0.742913| 121.569557 122.862993| | 35| 122.153192 123.480290| -0.707562 -0.830914| 0.824853 0.742913| 121.569557 122.862993| | 36| 129.808694 131.046045| -1.030582 -0.843428| 0.844169 0.585650| 128.938709 130.552092| | 37| 163.669047 164.566943| -0.669027 -0.698682| 0.947743 0.934697| 163.034982 163.913888| | 38| 163.669047 164.566943| -0.669027 -0.698682| 0.947743 0.934697| 163.034982 163.913888| | 39| 163.983371 164.885141| -0.504236 -0.497559| 0.931964 0.877149| 163.513441 164.448708| | 40| 164.578141 165.462770| -0.779958 -0.818995| 0.958757 0.956523| 163.830350 164.679382| | 41| 164.578141 165.462770| -0.779958 -0.818995| 0.958757 0.956523| 163.830350 164.679382| | 42| 164.789531 165.669968| -0.787631 -0.827776| 0.959693 0.957436| 164.033647 164.877426| | 43| 164.789531 165.669968| -0.787631 -0.827776| 0.959693 0.957436| 164.033647 164.877426| | 44| 164.811989 165.692076| -0.787969 -0.828108| 0.959617 0.957358| 164.055840 164.899280| | 45| 164.811989 165.692076| -0.787969 -0.828108| 0.959617 0.957358| 164.055840 164.899280| | 46| 164.977649 165.856464| -0.796647 -0.835881| 0.957619 0.955329| 164.214764 165.057922| | 47| 164.977649 165.856464| -0.796647 -0.835881| 0.957619 0.955329| 164.214764 165.057922| | 48| 166.292882 167.166810| -0.816988 -0.853525| 0.946865 0.946664| 165.519305 166.358808| | 49| 166.292882 167.166810| -0.816988 -0.853525| 0.946865 0.946664| 165.519305 166.358808| | 50| 170.596868 171.501060| -0.936681 -0.964678| 0.919112 0.914372| 169.735954 170.618985| | 51| 218.605999 219.856722| -1.852288 -1.925149| 0.837409 0.844571| 217.054877 218.230797| | 52| 218.605999 219.856722| -1.852288 -1.925149| 0.837409 0.844571| 217.054877 218.230797| | 53| 220.317631 221.559587| -1.412706 -1.530251| 0.756550 0.778225| 219.248848 220.368707| | 54| 220.604009 221.838694| -2.189217 -2.292064| 0.859409 0.847579| 218.722577 219.895990| | 55| 220.604009 221.838694| -2.189217 -2.292064| 0.859409 0.847579| 218.722577 219.895990| | 56| 221.529025 222.756360| -2.378603 -2.557119| 0.764596 0.628839| 219.710354 221.148344| | 57| 221.529025 222.756360| -2.378603 -2.557119| 0.764596 0.628839| 219.710354 221.148344| | 58| 225.422134 226.622747| -3.008100 -3.268373| 0.607674 0.512800| 223.594190 224.946726| | 59| 225.422134 226.622747| -3.008100 -3.268373| 0.607674 0.512800| 223.594190 224.946726| | 60| 238.871229 239.988485| -5.348441 -4.822526| 0.157720 0.202365| 238.027675 239.012575| | 61| 261.335162 262.978394| -2.749923 -2.179652| 0.356187 0.397807| 260.355676 262.111314| | 62| 263.244726 264.673888| -2.614268 -1.642421| 0.751175 0.777926| 261.280954 263.396206| | 63| 263.464973 264.673888| -1.571563 -1.642421| 0.775115 0.777926| 262.246830 263.396206| | 64| 263.464973 264.912976| -1.571563 -2.784355| 0.775115 0.809438| 262.246830 262.659214| | 65| 264.943791 266.136614| -1.769881 -1.843119| 0.873770 0.890227| 263.397323 264.495821| | 66| 264.943791 266.136614| -1.769881 -1.843119| 0.873770 0.890227| 263.397323 264.495821| | 67| 265.152446 266.449509| -1.799017 -1.974544| 0.810090 0.821170| 263.695080 264.828072| | 68| 270.649534 271.832859| -1.504814 -1.671414| 0.593324 0.655523| 269.756692 270.737209| | 69| 605.196679 605.536799| -0.812162 -0.814870| 0.974154 0.973954| 604.405509 604.743154| | 70| 627.749512 628.096697| -10.730408 -10.900891| 0.022649 0.021936| 627.506477 627.857574| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -0.445676 eV UG0W0 HOMO-LUMO gap : -0.445676 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.019897 au RPA@UG0W0 correlation energy: -0.029012 au GM@UG0W0 total energy : -1.046369 au GM@UG0W0 correlation energy: -0.055485 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | -0.003112 | -0.084680 | | 2 | 0.024932 | 0.678432 | | 3 | 0.293721 | 7.992548 | | 4 | 0.327927 | 8.923349 | | 5 | 0.434242 | 11.816315 | | 6 | 0.445824 | 12.131490 | | 7 | 0.550462 | 14.978845 | | 8 | 0.550462 | 14.978845 | | 9 | 0.600030 | 16.327659 | | 10 | 0.600030 | 16.327659 | | 11 | 0.608880 | 16.568469 | | 12 | 0.612797 | 16.675055 | | 13 | 0.638894 | 17.385184 | | 14 | 0.702753 | 19.122871 | | 15 | 0.800034 | 21.770046 | | 16 | 0.800034 | 21.770046 | | 17 | 0.857377 | 23.330415 | | 18 | 0.857377 | 23.330415 | | 19 | 0.997495 | 27.143214 | | 20 | 1.086690 | 29.570349 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: -0.084680 eV f = 0.0000 = 0.0084 ------------------------------------------------------------- 1A -> 2B = -0.392959 1A -> 4B = 0.238367 2A -> 1B = -0.840861 2A -> 3B = -0.266952 ------------------------------------------------------------- Excitation n. 2: 0.678432 eV f = 0.0000 = 1.9964 ------------------------------------------------------------- 1A -> 1B = 0.669960 1A -> 3B = 0.241437 2A -> 2B = 0.612888 2A -> 4B = -0.325907 ------------------------------------------------------------- Excitation n. 3: 7.992548 eV f = 0.0000 = 0.1605 ------------------------------------------------------------- 1A -> 1B = 0.671307 1A -> 3B = 0.108065 1A -> 7B = 0.136594 2A -> 2B = -0.713649 ------------------------------------------------------------- Excitation n. 4: 8.923349 eV f = 0.0000 = 0.1978 ------------------------------------------------------------- 1A -> 2B = -0.778362 1A -> 4B = 0.275890 2A -> 1B = 0.508073 2A -> 3B = -0.146471 2A -> 7B = 0.184813 ------------------------------------------------------------- Excitation n. 5: 11.816315 eV f = 0.0000 = 0.9551 ------------------------------------------------------------- 1A -> 2B = -0.373377 1A -> 4B = -0.319346 2A -> 1B = -0.184462 2A -> 3B = 0.835712 2A -> 7B = 0.107995 ------------------------------------------------------------- Excitation n. 6: 12.131490 eV f = 0.0000 = 0.9815 ------------------------------------------------------------- 1A -> 1B = 0.292036 1A -> 3B = -0.497247 2A -> 2B = 0.293648 2A -> 4B = 0.748722 ------------------------------------------------------------- Excitation n. 7: 14.978845 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 9B = -0.329856 2A -> 5B = -0.264626 2A -> 6B = 0.901785 ------------------------------------------------------------- Excitation n. 8: 14.978845 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.329856 2A -> 5B = -0.901785 2A -> 6B = -0.264626 ------------------------------------------------------------- Excitation n. 9: 16.327659 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.549962 1A -> 6B = -0.560960 2A -> 8B = 0.470301 2A -> 9B = 0.395653 ------------------------------------------------------------- Excitation n. 10: 16.327659 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.560960 1A -> 6B = 0.549962 2A -> 8B = 0.395653 2A -> 9B = -0.470301 ------------------------------------------------------------- Excitation n. 11: 16.568469 eV f = 0.0000 = 0.9415 ------------------------------------------------------------- 1A -> 1B = 0.119643 1A -> 3B = -0.797640 1A -> 7B = -0.211150 2A -> 2B = -0.119987 2A -> 4B = -0.535466 ------------------------------------------------------------- Excitation n. 12: 16.675055 eV f = 0.0000 = 0.9955 ------------------------------------------------------------- 1A -> 2B = -0.301175 1A -> 4B = -0.397501 1A -> 10B = -0.133016 2A -> 3B = -0.172454 2A -> 7B = -0.833987 ------------------------------------------------------------- Excitation n. 13: 17.385184 eV f = 0.0000 = 0.8583 ------------------------------------------------------------- 1A -> 4B = 0.763460 1A -> 10B = -0.148338 2A -> 3B = 0.412563 2A -> 7B = -0.461784 ------------------------------------------------------------- Excitation n. 14: 19.122871 eV f = 0.0000 = 0.9336 ------------------------------------------------------------- 1A -> 3B = 0.189949 1A -> 7B = -0.914902 2A -> 2B = -0.118113 2A -> 4B = 0.135966 2A -> 10B = -0.295910 ------------------------------------------------------------- Excitation n. 15: 21.770046 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.616611 2A -> 8B = 0.780041 ------------------------------------------------------------- Excitation n. 16: 21.770046 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.616611 2A -> 9B = 0.780041 ------------------------------------------------------------- Excitation n. 17: 23.330415 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.865939 1A -> 9B = -0.363484 2A -> 5B = -0.298401 2A -> 6B = -0.160435 ------------------------------------------------------------- Excitation n. 18: 23.330415 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.363484 1A -> 9B = -0.865939 2A -> 5B = 0.160435 2A -> 6B = -0.298401 ------------------------------------------------------------- Excitation n. 19: 27.143214 eV f = 0.0000 = 0.9990 ------------------------------------------------------------- 1A -> 7B = 0.291881 1A -> 11B = 0.113623 2A -> 10B = -0.942113 ------------------------------------------------------------- Excitation n. 20: 29.570349 eV f = 0.0000 = 0.9989 ------------------------------------------------------------- 1A -> 4B = -0.105650 1A -> 10B = -0.957541 2A -> 7B = 0.179927 2A -> 11B = 0.176930 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 = -0.9908847116 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.509 seconds Total CPU time for QuAcK = 18.291 seconds