210 significant shell pairs computed in 0.000099 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.593210 seconds ****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 2 ---------------------- ---------------------- Number of spin-up electron 1 Number of spin-down electron 1 Total number of electron 2 ---------------------- ---------------------- Number of core electron 0 Number of Rydberg electron 0 ---------------------- ------------------ Molecular geometry ------------------ Atom n. 1 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 0.0000000000 Atom n. 2 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 3.9684248635 ------------------ Nuclear repulsion energy = 0.2519891479 ------------------ 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 = 1.182 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.8919413984 | -0.4662014866 | 1.000000 | | 2 | -0.9247938169 | -0.4373825548 | 0.037765 | | 3 | -0.9426914276 | -0.4548129488 | 0.048078 | | 4 | -0.9666133604 | -0.4959032364 | 0.050035 | | 5 | -0.9871151676 | -0.5413705586 | 0.038891 | | 6 | -0.9976705300 | -0.5749939195 | 0.023988 | | 7 | -1.0014533570 | -0.5948219690 | 0.013001 | | 8 | -1.0025620165 | -0.6054005072 | 0.006639 | | 9 | -1.0028563106 | -0.6108196938 | 0.003307 | | 10 | -1.0029308410 | -0.6135467781 | 0.001632 | | 11 | -1.0029492983 | -0.6149068446 | 0.000802 | | 12 | -1.0029538204 | -0.6155817459 | 0.000394 | | 13 | -1.0029549225 | -0.6159156585 | 0.000194 | | 14 | -1.0029551904 | -0.6160805681 | 0.000095 | | 15 | -1.0029552555 | -0.6161619225 | 0.000047 | | 16 | -1.0029552713 | -0.6162020296 | 0.000023 | | 17 | -1.0029552751 | -0.6162217938 | 0.000011 | | 18 | -1.0029552760 | -0.6162315308 | 0.000006 | | 19 | -1.0029552763 | -0.6162363270 | 0.000003 | | 20 | -1.0029552763 | -0.6162386892 | 0.000001 | | 21 | -1.0029552763 | -0.6162398526 | 0.000001 | | 22 | -1.0029552763 | -0.6162404255 | 0.000000 | | 23 | -1.0029552763 | -0.6162407077 | 0.000000 | | 24 | -1.0029552763 | -0.6162408466 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.5117920249 au One-electron a energy: -0.7558960125 au One-electron b energy: -0.7558960125 au Kinetic energy: 0.9812834492 au Kinetic a energy: 0.4906417246 au Kinetic b energy: 0.4906417246 au Potential energy: -2.4930754741 au Potential a energy: -1.2465377371 au Potential b energy: -1.2465377371 au ------------------------------------------------- Two-electron energy: 0.2568476007 au Two-electron aa energy: 0.0000000000 au Two-electron ab energy: 0.2568476007 au Two-electron bb energy: -0.0000000000 au Hartree energy: 0.8730884473 au Hartree aa energy: 0.3081204233 au Hartree ab energy: 0.2568476007 au Hartree bb energy: 0.3081204233 au Exchange energy: -0.6162408466 au Exchange a energy: -0.3081204233 au Exchange b energy: -0.3081204233 au ------------------------------------------------- Electronic energy: -1.2549444243 au Nuclear repulsion: 0.2519891479 au UHF energy: -1.0029552763 au ------------------------------------------------- UHF HOMO a energy: -13.579798 eV UHF LUMO a energy: 1.538334 eV UHF HOMOa-LUMOa gap: 15.118132 eV ------------------------------------------------- UHF HOMO b energy: -13.579798 eV UHF LUMO b energy: 1.538334 eV UHF HOMOb-LUMOb gap : 15.118132 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.170263 (exact) : 0.000000 : 0.927510 ------------------------------------------------- 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 -1.00101867 0.18492049 -0.11130764 -0.10977783 0.00000000 2 0.00636481 0.00721059 -0.24686333 0.04890118 0.00000000 3 0.00583304 0.01208607 2.65434885 -0.31821081 0.00000000 4 0.00162407 0.22295758 -2.18650484 0.71150268 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.33433449 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.49382906 7 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0.00000000 0.00000000 0.00000000 54 0.00000000 0.00000000 -0.23044287 -3.53714134 3.52890585 55 0.00000000 0.00000000 0.08422226 -3.27259454 3.38258433 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.02072289 -0.00099563 0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 0.08422226 -3.27259454 3.38258433 59 0.00099563 0.02072289 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 0.18225207 -3.25570973 3.34516221 61 -2.25049680 0.10812464 0.00000000 0.00000000 0.00000000 62 -0.04835481 -1.00645277 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 1.73683444 0.06735860 0.13369349 64 -1.00645277 0.04835481 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -1.00945698 0.04849915 0.00000000 0.00000000 0.00000000 67 -0.10812464 -2.25049680 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 1.73683444 0.06735860 0.13369349 69 -0.04849915 -1.00945698 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 3.74632973 0.08312323 0.24408936 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49904838 2 0.05653272 3 0.25070468 4 0.34951211 5 0.44465187 6 0.44465187 7 0.49376744 8 0.59363020 9 0.59363020 10 0.82803714 11 1.13750316 12 1.24199033 13 1.72271084 14 1.82021619 15 1.82021619 16 1.89527665 17 1.89527665 18 1.97625709 19 1.97625709 20 1.99479240 21 2.05983394 22 2.05983394 23 2.11588567 24 2.11971041 25 2.11971041 26 2.29495026 27 2.29495026 28 2.82368368 29 3.07355393 30 3.15292652 31 4.32281551 32 4.42089784 33 4.42089784 34 4.51203719 35 4.51203719 36 4.79097221 37 6.03807648 38 6.03807648 39 6.04048740 40 6.05320677 41 6.05320677 42 6.05399904 43 6.05399904 44 6.08490368 45 6.08490368 46 6.08549238 47 6.08549238 48 6.11384598 49 6.11384598 50 6.23163888 51 8.05665833 52 8.05665833 53 8.08647766 54 8.11526103 55 8.11526103 56 8.16652824 57 8.16652824 58 8.28098646 59 8.28098646 60 8.73349349 61 9.61927801 62 9.69196252 63 9.69285626 64 9.69285626 65 9.74151394 66 9.75797747 67 9.75797747 68 9.95771874 69 22.20533153 70 23.04844464 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49904838 2 0.05653272 3 0.25070468 4 0.34951211 5 0.44465187 6 0.44465187 7 0.49376744 8 0.59363020 9 0.59363020 10 0.82803714 11 1.13750316 12 1.24199033 13 1.72271084 14 1.82021619 15 1.82021619 16 1.89527665 17 1.89527665 18 1.97625709 19 1.97625709 20 1.99479240 21 2.05983394 22 2.05983394 23 2.11588567 24 2.11971041 25 2.11971041 26 2.29495026 27 2.29495026 28 2.82368368 29 3.07355393 30 3.15292652 31 4.32281551 32 4.42089784 33 4.42089784 34 4.51203719 35 4.51203719 36 4.79097221 37 6.03807648 38 6.03807648 39 6.04048740 40 6.05320677 41 6.05320677 42 6.05399904 43 6.05399904 44 6.08490368 45 6.08490368 46 6.08549238 47 6.08549238 48 6.11384598 49 6.11384598 50 6.23163888 51 8.05665833 52 8.05665833 53 8.08647766 54 8.11526103 55 8.11526103 56 8.16652824 57 8.16652824 58 8.28098646 59 8.28098646 60 8.73349349 61 9.61927801 62 9.69196252 63 9.69285626 64 9.69285626 65 9.74151394 66 9.75797747 67 9.75797747 68 9.95771874 69 22.20533153 70 23.04844464 Total CPU time for UHF = 2.024 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.723 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 | 0.561994 | 15.292645 | | 2 | 0.575614 | 15.663250 | | 3 | 0.782413 | 21.290549 | | 4 | 0.797681 | 21.706010 | | 5 | 0.852163 | 23.188546 | | 6 | 0.862037 | 23.457233 | | 7 | 0.968807 | 26.362576 | | 8 | 0.968807 | 26.362576 | | 9 | 1.002348 | 27.275277 | | 10 | 1.002348 | 27.275277 | | 11 | 1.021112 | 27.785874 | | 12 | 1.051060 | 28.600811 | | 13 | 1.112507 | 30.272856 | | 14 | 1.112507 | 30.272856 | | 15 | 1.121640 | 30.521376 | | 16 | 1.121640 | 30.521376 | | 17 | 1.349556 | 36.723291 | | 18 | 1.357654 | 36.943649 | | 19 | 1.692428 | 46.053306 | | 20 | 1.707979 | 46.476478 | ------------------------------------------------------------- *** 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| -13.579798 -13.579798| 0.124437 0.124437| 0.955961 0.955961| -13.460841 -13.460841| | 2| 1.538334 1.538334| -0.882379 -0.882379| 0.976510 0.976510| 0.676682 0.676682| | 3| 6.822022 6.822022| -0.183580 -0.183580| 0.992532 0.992532| 6.639812 6.639812| | 4| 9.510709 9.510709| -0.985213 -0.985213| 0.966803 0.966803| 8.558201 8.558201| | 5| 12.099594 12.099594| -0.450867 -0.450867| 0.984273 0.984273| 11.655817 11.655817| | 6| 12.099594 12.099594| -0.450867 -0.450867| 0.984273 0.984273| 11.655817 11.655817| | 7| 13.436096 13.436096| -0.781002 -0.781002| 0.950065 0.950065| 12.694094 12.694094| | 8| 16.153501 16.153501| -0.655482 -0.655482| 0.971851 0.971851| 15.516469 15.516469| | 9| 16.153501 16.153501| -0.655482 -0.655482| 0.971851 0.971851| 15.516469 15.516469| | 10| 22.532038 22.532038| -0.932441 -0.932441| 0.713054 0.713054| 21.867158 21.867158| | 11| 30.953038 30.953038| -0.170321 -0.170321| 0.218951 0.218951| 30.915746 30.915746| | 12| 33.796278 33.796278| -0.823402 -0.823402| 0.536694 0.536694| 33.354363 33.354363| | 13| 46.877350 46.877350| 0.728123 0.728123| 0.177615 0.177615| 47.006675 47.006675| | 14| 49.530605 49.530605| -0.886737 -0.886737| 0.733692 0.733692| 48.880014 48.880014| | 15| 49.530605 49.530605| -0.886737 -0.886737| 0.733692 0.733692| 48.880014 48.880014| | 16| 51.573105 51.573105| -1.022009 -1.022009| 0.841617 0.841617| 50.712964 50.712964| | 17| 51.573105 51.573105| -1.022009 -1.022009| 0.841617 0.841617| 50.712964 50.712964| | 18| 53.776695 53.776695| 0.419375 0.419375| 0.404405 0.404405| 53.946292 53.946292| | 19| 53.776695 53.776695| 0.419375 0.419375| 0.404405 0.404405| 53.946292 53.946292| | 20| 54.281066 54.281066| -1.399035 -1.399035| 0.455570 0.455570| 53.643707 53.643707| | 21| 56.050937 56.050937| -0.655728 -0.655728| 0.943896 0.943896| 55.431998 55.431998| | 22| 56.050937 56.050937| -0.655728 -0.655728| 0.943896 0.943896| 55.431998 55.431998| | 23| 57.576182 57.576182| -0.980141 -0.980141| 0.702843 0.702843| 56.887296 56.887296| | 24| 57.680258 57.680258| -0.777489 -0.777489| 0.939165 0.939165| 56.950068 56.950068| | 25| 57.680258 57.680258| -0.777489 -0.777489| 0.939165 0.939165| 56.950068 56.950068| | 26| 62.448777 62.448777| -1.481831 -1.481831| 0.403152 0.403152| 61.851374 61.851374| | 27| 62.448777 62.448777| -1.481831 -1.481831| 0.403152 0.403152| 61.851374 61.851374| | 28| 76.836347 76.836347| -1.332843 -1.332843| 0.227091 0.227091| 76.533670 76.533670| | 29| 83.635662 83.635662| 0.588037 0.588037| 0.389689 0.389689| 83.864814 83.864814| | 30| 85.795501 85.795501| -0.029648 -0.029648| 0.451412 0.451412| 85.782117 85.782117| | 31| 117.629801 117.629801| -0.746474 -0.746474| 0.707341 0.707341| 117.101790 117.101790| | 32| 120.298758 120.298758| -0.728870 -0.728870| 0.800012 0.800012| 119.715653 119.715653| | 33| 120.298758 120.298758| -0.728870 -0.728870| 0.800012 0.800012| 119.715653 119.715653| | 34| 122.778786 122.778786| -0.953783 -0.953783| 0.799772 0.799772| 122.015977 122.015977| | 35| 122.778786 122.778786| -0.953783 -0.953783| 0.799772 0.799772| 122.015977 122.015977| | 36| 130.368994 130.368994| -1.838034 -1.838034| 0.567741 0.567741| 129.325467 129.325467| | 37| 164.304430 164.304430| -0.855229 -0.855229| 0.947432 0.947432| 163.494159 163.494159| | 38| 164.304430 164.304430| -0.855229 -0.855229| 0.947432 0.947432| 163.494159 163.494159| | 39| 164.370034 164.370034| -0.680951 -0.680951| 0.931247 0.931247| 163.735901 163.735901| | 40| 164.716146 164.716146| -0.952463 -0.952463| 0.949144 0.949144| 163.812122 163.812122| | 41| 164.716146 164.716146| -0.952463 -0.952463| 0.949144 0.949144| 163.812122 163.812122| | 42| 164.737705 164.737705| -0.957758 -0.957758| 0.949856 0.949856| 163.827973 163.827973| | 43| 164.737705 164.737705| -0.957758 -0.957758| 0.949856 0.949856| 163.827973 163.827973| | 44| 165.578663 165.578663| -0.994932 -0.994932| 0.947854 0.947854| 164.635613 164.635613| | 45| 165.578663 165.578663| -0.994932 -0.994932| 0.947854 0.947854| 164.635613 164.635613| | 46| 165.594682 165.594682| -0.993561 -0.993561| 0.946805 0.946805| 164.653974 164.653974| | 47| 165.594682 165.594682| -0.993561 -0.993561| 0.946805 0.946805| 164.653974 164.653974| | 48| 166.366223 166.366223| -1.003105 -1.003105| 0.936184 0.936184| 165.427131 165.427131| | 49| 166.366223 166.366223| -1.003105 -1.003105| 0.936184 0.936184| 165.427131 165.427131| | 50| 169.571531 169.571531| -1.093279 -1.093279| 0.910662 0.910662| 168.575924 168.575924| | 51| 219.232840 219.232840| -2.052364 -2.052364| 0.881295 0.881295| 217.424102 217.424102| | 52| 219.232840 219.232840| -2.052364 -2.052364| 0.881295 0.881295| 217.424102 217.424102| | 53| 220.044265 220.044265| -1.636571 -1.636571| 0.843861 0.843861| 218.663227 218.663227| | 54| 220.827501 220.827501| -2.387321 -2.387321| 0.862464 0.862464| 218.768521 218.768521| | 55| 220.827501 220.827501| -2.387321 -2.387321| 0.862464 0.862464| 218.768521 218.768521| | 56| 222.222552 222.222552| -2.529471 -2.529471| 0.849567 0.849567| 220.073598 220.073598| | 57| 222.222552 222.222552| -2.529471 -2.529471| 0.849567 0.849567| 220.073598 220.073598| | 58| 225.337119 225.337119| -2.612085 -2.612085| 0.294808 0.294808| 224.567055 224.567055| | 59| 225.337119 225.337119| -2.612085 -2.612085| 0.294808 0.294808| 224.567055 224.567055| | 60| 237.650463 237.650463| -1.441659 -1.441659| 0.311761 0.311761| 237.201010 237.201010| | 61| 261.753887 261.753887| -2.591571 -2.591571| 0.558943 0.558943| 260.305346 260.305346| | 62| 263.731733 263.731733| -2.630688 -2.630688| 0.772508 0.772508| 261.699506 261.699506| | 63| 263.756053 263.756053| -1.911805 -1.911805| 0.821560 0.821560| 262.185390 262.185390| | 64| 263.756053 263.756053| -1.911805 -1.911805| 0.821560 0.821560| 262.185390 262.185390| | 65| 265.080096 265.080096| -2.567631 -2.567631| 0.863615 0.863615| 262.862651 262.862651| | 66| 265.528092 265.528092| -1.999438 -1.999438| 0.857275 0.857275| 263.814024 263.814024| | 67| 265.528092 265.528092| -1.999438 -1.999438| 0.857275 0.857275| 263.814024 263.814024| | 68| 270.963329 270.963329| -2.260476 -2.260476| 0.807065 0.807065| 269.138976 269.138976| | 69| 604.237848 604.237848| -0.858836 -0.858836| 0.972939 0.972939| 603.402253 603.402253| | 70| 627.180124 627.180124| -3.775201 -3.775201| 0.096168 0.096168| 626.817072 626.817072| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: -13.460841 eV UG0W0 LUMO energy: 0.676682 eV UG0W0 HOMO-LUMO gap : 14.137523 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.032984 au RPA@UG0W0 correlation energy: -0.030028 au GM@UG0W0 total energy : -1.059996 au GM@UG0W0 correlation energy: -0.057041 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.281290 | 7.654282 | | 2 | 0.299538 | 8.150834 | | 3 | 0.469776 | 12.783254 | | 4 | 0.487117 | 13.255136 | | 5 | 0.575305 | 15.654834 | | 6 | 0.575305 | 15.654834 | | 7 | 0.597585 | 16.261109 | | 8 | 0.599249 | 16.306395 | | 9 | 0.611083 | 16.628407 | | 10 | 0.611083 | 16.628407 | | 11 | 0.641041 | 17.443603 | | 12 | 0.670640 | 18.249047 | | 13 | 0.807011 | 21.959884 | | 14 | 0.807011 | 21.959884 | | 15 | 0.816136 | 22.208205 | | 16 | 0.816136 | 22.208205 | | 17 | 1.012980 | 27.564603 | | 18 | 1.024066 | 27.866252 | | 19 | 1.276986 | 34.748562 | | 20 | 1.282410 | 34.896145 | ------------------------------------------------------------- --------------------------------------------------------------- Transition dipole moment (au) --------------------------------------------------------------- # X Y Z dip. str. osc. str. --------------------------------------------------------------- 1 0.000000 0.000000 -0.000000 0.000000 0.000000 2 0.000000 0.000000 -1.029728 1.060340 0.211741 3 -0.000000 0.000000 -0.486393 0.236578 0.074092 4 -0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 -0.000000 0.000000 0.000000 6 0.000000 -0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 -0.000000 0.326124 0.106357 0.042490 9 0.709638 1.130843 0.000000 1.782392 0.726126 10 1.130843 -0.709638 -0.000000 1.782392 0.726126 11 0.000000 0.000000 -0.797633 0.636218 0.271895 12 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.011993 0.148897 -0.000000 0.022314 0.012005 14 0.148897 -0.011993 -0.000000 0.022314 0.012005 15 -0.000000 -0.000000 0.000000 0.000000 0.000000 16 0.000000 -0.000000 0.000000 0.000000 0.000000 17 -0.000000 -0.000000 -0.000000 0.000000 0.000000 18 -0.000000 -0.000000 -0.234275 0.054885 0.037470 19 0.000000 -0.000000 -0.043862 0.001924 0.001638 20 -0.000000 0.000000 0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 7.654282 eV f = 0.0000 = 0.2442 ------------------------------------------------------------- 1A -> 2A = 0.696565 1A -> 4A = -0.104632 1B -> 2B = -0.696565 1B -> 4B = 0.104632 ------------------------------------------------------------- Excitation n. 2: 8.150834 eV f = 0.2117 = 0.1516 ------------------------------------------------------------- 1A -> 2A = -0.696210 1B -> 2B = -0.696210 ------------------------------------------------------------- Excitation n. 3: 12.783254 eV f = 0.0741 = 1.1072 ------------------------------------------------------------- 1A -> 3A = 0.694217 1B -> 3B = -0.694217 ------------------------------------------------------------- Excitation n. 4: 13.255136 eV f = 0.0000 = 0.9943 ------------------------------------------------------------- 1A -> 3A = -0.702750 1B -> 3B = -0.702750 ------------------------------------------------------------- Excitation n. 5: 15.654834 eV f = 0.0000 = 1.1710 ------------------------------------------------------------- 1A -> 5A = -0.688139 1A -> 9A = -0.144380 1B -> 5B = 0.650687 1B -> 6B = -0.228246 1B -> 9B = -0.149885 ------------------------------------------------------------- Excitation n. 6: 15.654834 eV f = 0.0000 = 1.1710 ------------------------------------------------------------- 1A -> 6A = -0.688139 1A -> 8A = -0.144380 1B -> 5B = 0.228246 1B -> 6B = 0.650687 1B -> 8B = 0.149885 ------------------------------------------------------------- Excitation n. 7: 16.261109 eV f = 0.0000 = 0.9401 ------------------------------------------------------------- 1A -> 2A = -0.107040 1A -> 4A = -0.693742 1B -> 2B = 0.107040 1B -> 4B = 0.693742 ------------------------------------------------------------- Excitation n. 8: 16.306395 eV f = 0.0425 = 0.8779 ------------------------------------------------------------- 1A -> 4A = -0.664818 1A -> 7A = 0.198058 1B -> 4B = -0.664818 1B -> 7B = -0.198058 ------------------------------------------------------------- Excitation n. 9: 16.628407 eV f = 0.7261 = 0.8539 ------------------------------------------------------------- 1A -> 5A = 0.679263 1A -> 9A = 0.187098 1B -> 5B = 0.616013 1B -> 6B = -0.287199 1B -> 9B = -0.191826 ------------------------------------------------------------- Excitation n. 10: 16.628407 eV f = 0.7261 = 0.8539 ------------------------------------------------------------- 1A -> 6A = 0.679263 1A -> 8A = 0.187098 1B -> 5B = 0.287199 1B -> 6B = 0.616013 1B -> 8B = 0.191826 ------------------------------------------------------------- Excitation n. 11: 17.443603 eV f = 0.2719 = 1.1172 ------------------------------------------------------------- 1A -> 4A = -0.213815 1A -> 7A = -0.659982 1A -> 10A = 0.106737 1B -> 4B = -0.213815 1B -> 7B = 0.659982 1B -> 10B = 0.106737 ------------------------------------------------------------- Excitation n. 12: 18.249047 eV f = 0.0000 = 0.7328 ------------------------------------------------------------- 1A -> 7A = 0.693083 1A -> 10A = -0.110434 1B -> 7B = 0.693083 1B -> 10B = 0.110434 ------------------------------------------------------------- Excitation n. 13: 21.959884 eV f = 0.0120 = 1.1451 ------------------------------------------------------------- 1A -> 5A = -0.169290 1A -> 8A = -0.143086 1A -> 9A = 0.664128 1B -> 5B = -0.118400 1B -> 6B = 0.154305 1B -> 8B = -0.219944 1B -> 9B = -0.642778 ------------------------------------------------------------- Excitation n. 14: 21.959884 eV f = 0.0120 = 1.1451 ------------------------------------------------------------- 1A -> 6A = -0.169290 1A -> 8A = 0.664128 1A -> 9A = 0.143086 1B -> 5B = -0.154305 1B -> 6B = -0.118400 1B -> 8B = 0.642778 1B -> 9B = -0.219944 ------------------------------------------------------------- Excitation n. 15: 22.208205 eV f = 0.0000 = 0.8297 ------------------------------------------------------------- 1A -> 5A = 0.151929 1A -> 8A = -0.330127 1A -> 9A = -0.605430 1B -> 5B = -0.151674 1B -> 8B = 0.256887 1B -> 9B = -0.639951 ------------------------------------------------------------- Excitation n. 16: 22.208205 eV f = 0.0000 = 0.8297 ------------------------------------------------------------- 1A -> 6A = -0.151929 1A -> 8A = 0.605430 1A -> 9A = -0.330127 1B -> 6B = 0.151674 1B -> 8B = -0.639951 1B -> 9B = -0.256887 ------------------------------------------------------------- Excitation n. 17: 27.564603 eV f = 0.0000 = 1.2342 ------------------------------------------------------------- 1A -> 7A = -0.106767 1A -> 10A = -0.694076 1B -> 7B = -0.106767 1B -> 10B = 0.694076 ------------------------------------------------------------- Excitation n. 18: 27.866252 eV f = 0.0375 = 0.7653 ------------------------------------------------------------- 1A -> 7A = 0.104402 1A -> 10A = 0.695182 1B -> 7B = -0.104402 1B -> 10B = 0.695182 ------------------------------------------------------------- Excitation n. 19: 34.748562 eV f = 0.0016 = 1.0760 ------------------------------------------------------------- 1A -> 11A = 0.696315 1A -> 12A = -0.101599 1B -> 11B = -0.696315 1B -> 12B = 0.101599 ------------------------------------------------------------- Excitation n. 20: 34.896145 eV f = 0.0000 = 0.9650 ------------------------------------------------------------- 1A -> 11A = -0.686852 1A -> 12A = 0.155081 1B -> 11B = -0.686852 1B -> 12B = 0.155081 Thomas-Reiche-Kuhn sum rule = 2.115588 ------------------------------------------------------------------------------- Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000 Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000 Tr@BSE@UG0W0 correlation energy = 0.0000000000 Tr@BSE@UG0W0 total energy = -1.0029552763 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.514 seconds Total CPU time for QuAcK = 19.445 seconds