210 significant shell pairs computed in 0.000104 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.641791 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 3.3070207196 ------------------ Nuclear repulsion energy = 0.3023869775 ------------------ 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 = 1.206 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9347484704 | -0.5122607013 | 1.000000 | | 2 | -0.9669262846 | -0.4694415547 | 0.025693 | | 3 | -0.9732248447 | -0.4683670952 | 0.026366 | | 4 | -0.9802223989 | -0.4814272916 | 0.030198 | | 5 | -0.9886367949 | -0.5018500543 | 0.031234 | | 6 | -0.9967817743 | -0.5254285173 | 0.028462 | | 7 | -1.0029348225 | -0.5477350629 | 0.022870 | | 8 | -1.0066350759 | -0.5657466875 | 0.016566 | | 9 | -1.0084925030 | -0.5787184085 | 0.011140 | | 10 | -1.0093129207 | -0.5873878799 | 0.007138 | | 11 | -1.0096460601 | -0.5929214690 | 0.004440 | | 12 | -1.0097743601 | -0.5963571328 | 0.002713 | | 13 | -1.0098221908 | -0.5984552573 | 0.001640 | | 14 | -1.0098396743 | -0.5997239278 | 0.000986 | | 15 | -1.0098459896 | -0.6004865033 | 0.000590 | | 16 | -1.0098482547 | -0.6009432376 | 0.000353 | | 17 | -1.0098490636 | -0.6012162052 | 0.000210 | | 18 | -1.0098493517 | -0.6013791340 | 0.000126 | | 19 | -1.0098494542 | -0.6014763077 | 0.000075 | | 20 | -1.0098494907 | -0.6015342369 | 0.000045 | | 21 | -1.0098495036 | -0.6015687614 | 0.000027 | | 22 | -1.0098495082 | -0.6015893337 | 0.000016 | | 23 | -1.0098495098 | -0.6016015911 | 0.000009 | | 24 | -1.0098495104 | -0.6016088938 | 0.000006 | | 25 | -1.0098495106 | -0.6016132445 | 0.000003 | | 26 | -1.0098495107 | -0.6016158365 | 0.000002 | | 27 | -1.0098495107 | -0.6016173806 | 0.000001 | | 28 | -1.0098495107 | -0.6016183005 | 0.000001 | | 29 | -1.0098495107 | -0.6016188485 | 0.000000 | | 30 | -1.0098495107 | -0.6016191750 | 0.000000 | | 31 | -1.0098495107 | -0.6016193695 | 0.000000 | | 32 | -1.0098495107 | -0.6016194853 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.6303355988 au One-electron a energy: -0.8151677994 au One-electron b energy: -0.8151677994 au Kinetic energy: 0.9511414522 au Kinetic a energy: 0.4755707261 au Kinetic b energy: 0.4755707261 au Potential energy: -2.5814770510 au Potential a energy: -1.2907385255 au Potential b energy: -1.2907385255 au ------------------------------------------------- Two-electron energy: 0.3180991105 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.3180991105 au Two-electron bb energy: -0.0000000000 au Hartree energy: 0.9197185959 au Hartree aa energy: 0.3008097427 au Hartree ab energy: 0.3180991105 au Hartree bb energy: 0.3008097427 au Exchange energy: -0.6016194853 au Exchange a energy: -0.3008097427 au Exchange b energy: -0.3008097427 au ------------------------------------------------- Electronic energy: -1.3122364883 au Nuclear repulsion: 0.3023869775 au UHF energy: -1.0098495107 au ------------------------------------------------- UHF HOMO a energy: -13.525927 eV UHF LUMO a energy: 1.707407 eV UHF HOMOa-LUMOa gap: 15.233334 eV ------------------------------------------------- UHF HOMO b energy: -13.525927 eV UHF LUMO b energy: 1.707407 eV UHF HOMOb-LUMOb gap : 15.233334 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.047523 (exact) : 0.000000 : 0.798087 ------------------------------------------------- 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 0.14936534 0.74125930 0.05781152 0.06972077 0.00000000 2 -0.01235010 0.02653661 0.06967217 -0.35956429 0.00000000 3 -0.03656912 -0.76765113 -0.66892450 2.85488805 0.00000000 4 -0.02421387 1.05472810 -0.07374802 -2.27206952 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.04425653 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.41470440 7 0.00143613 0.01637996 -0.10415973 -0.01671391 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.16048900 9 0.00000000 0.00000000 0.00000000 0.00000000 1.50385703 10 0.00082037 -0.06307445 0.38059679 0.06307578 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 0.08209375 12 0.00000000 0.00000000 0.00000000 0.00000000 -0.76925688 13 0.01094041 0.02615039 -0.17414543 -0.03182173 0.00000000 14 0.00050331 0.00832196 0.00729213 -0.02253867 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00012881 17 0.00050331 0.00832196 0.00729213 -0.02253867 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00120698 19 0.00058392 0.00831227 0.00426766 -0.02299496 0.00000000 20 0.00051012 0.07719464 0.06944265 -0.30331782 0.00000000 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00064964 23 0.00051012 0.07719464 0.06944265 -0.30331782 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00608742 25 0.00302286 0.07757709 0.09604891 -0.30978847 0.00000000 26 0.00000000 0.00000000 0.00000000 0.00000000 0.06487761 27 0.00000000 0.00000000 0.00000000 0.00000000 -0.27187617 28 0.00018738 0.01149529 -0.06803645 -0.01341165 0.00000000 29 0.00000000 0.00000000 0.00000000 0.00000000 0.02901415 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 0.00000000 0.00000000 0.02852707 32 0.00000000 0.00000000 0.00000000 0.00000000 -0.60793359 33 0.00018738 0.01149529 -0.06803645 -0.01341165 0.00000000 34 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0.00000000 0.00000000 48 0.00000000 -0.32966503 0.49282418 0.01559950 0.18590604 49 0.00000000 -0.09481816 -0.26631637 -3.50561759 3.61206212 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.00008355 0.00000000 0.00000000 0.00000000 0.00000000 52 0.00000000 -0.09481816 -0.26631637 -3.50561759 3.61206212 53 0.00011495 0.00000000 0.00000000 0.00000000 0.00000000 54 0.00000000 -0.27741390 -0.75494410 -3.48941203 3.55582314 55 0.00000000 0.14495476 0.31773797 -3.26775071 3.42082791 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00000488 0.00000000 0.00000000 0.00000000 0.00000000 58 0.00000000 0.14495476 0.31773797 -3.26775071 3.42082791 59 0.00000671 0.00000000 0.00000000 0.00000000 0.00000000 60 0.00000000 0.58129056 0.95055495 -3.18842185 3.65385045 61 -2.85479243 0.00000000 0.00000000 0.00000000 0.00000000 62 -1.75634247 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 -0.64718786 2.14983317 -0.03950346 0.35101889 64 -1.27670199 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -1.26287231 0.00000000 0.00000000 0.00000000 0.00000000 67 -3.92730116 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 -0.64718786 2.14983317 -0.03950346 0.35101889 69 -1.73731716 0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000000 -1.90798944 4.28077899 -0.21043047 0.52041358 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49706865 2 0.06274605 3 0.24594724 4 0.34776458 5 0.43530100 6 0.43530100 7 0.55123491 8 0.62608657 9 0.62608657 10 0.89345709 11 1.15452759 12 1.24339034 13 1.62830212 14 1.80593900 15 1.80593900 16 1.89327106 17 1.89327106 18 1.92742338 19 1.92742338 20 2.02025505 21 2.02025505 22 2.14448126 23 2.16106247 24 2.16106247 25 2.33343152 26 2.51580756 27 2.51580756 28 3.04005725 29 3.10929722 30 3.31122020 31 4.39349940 32 4.39349940 33 4.53414224 34 4.53414224 35 4.58391385 36 4.73616911 37 5.87326589 38 5.87326589 39 5.93845114 40 6.00544260 41 6.00544260 42 6.05322609 43 6.05322609 44 6.08398414 45 6.08398414 46 6.13402929 47 6.13402929 48 6.39181806 49 6.39181806 50 7.02678769 51 8.07227013 52 8.07227013 53 8.09580170 54 8.09580170 55 8.19006109 56 8.19006109 57 8.39958222 58 8.46719499 59 8.46719499 60 9.18246785 61 9.63752974 62 9.70480486 63 9.70480486 64 9.74008775 65 9.75755744 66 9.75755744 67 9.97266102 68 9.99942271 69 22.71908988 70 23.18799370 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49706865 2 0.06274605 3 0.24594724 4 0.34776458 5 0.43530100 6 0.43530100 7 0.55123491 8 0.62608657 9 0.62608657 10 0.89345709 11 1.15452759 12 1.24339034 13 1.62830212 14 1.80593900 15 1.80593900 16 1.89327106 17 1.89327106 18 1.92742338 19 1.92742338 20 2.02025505 21 2.02025505 22 2.14448126 23 2.16106247 24 2.16106247 25 2.33343152 26 2.51580756 27 2.51580756 28 3.04005725 29 3.10929722 30 3.31122020 31 4.39349940 32 4.39349940 33 4.53414224 34 4.53414224 35 4.58391385 36 4.73616911 37 5.87326589 38 5.87326589 39 5.93845114 40 6.00544260 41 6.00544260 42 6.05322609 43 6.05322609 44 6.08398414 45 6.08398414 46 6.13402929 47 6.13402929 48 6.39181806 49 6.39181806 50 7.02678769 51 8.07227013 52 8.07227013 53 8.09580170 54 8.09580170 55 8.19006109 56 8.19006109 57 8.39958222 58 8.46719499 59 8.46719499 60 9.18246785 61 9.63752974 62 9.70480486 63 9.70480486 64 9.74008775 65 9.75755744 66 9.75755744 67 9.97266102 68 9.99942271 69 22.71908988 70 23.18799370 Total CPU time for UHF = 2.808 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.950 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 | 0.567013 | 15.429204 | | 2 | 0.597982 | 16.271914 | | 3 | 0.765147 | 20.820710 | | 4 | 0.794389 | 21.616427 | | 5 | 0.850217 | 23.135592 | | 6 | 0.881707 | 23.992466 | | 7 | 0.949824 | 25.846017 | | 8 | 0.949824 | 25.846017 | | 9 | 1.002576 | 27.281494 | | 10 | 1.002576 | 27.281494 | | 11 | 1.071698 | 29.162375 | | 12 | 1.109468 | 30.190159 | | 13 | 1.139270 | 31.001128 | | 14 | 1.139270 | 31.001128 | | 15 | 1.156758 | 31.476980 | | 16 | 1.156758 | 31.476980 | | 17 | 1.407510 | 38.300286 | | 18 | 1.423575 | 38.737450 | | 19 | 1.696284 | 46.158248 | | 20 | 1.727247 | 47.000794 | ------------------------------------------------------------- *** 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| -13.525927 -13.525927| 0.143077 0.143077| 0.950349 0.950349| -13.389954 -13.389954| | 2| 1.707407 1.707407| -0.910607 -0.910607| 0.973616 0.973616| 0.820825 0.820825| | 3| 6.692565 6.692565| -0.229169 -0.229169| 0.990877 0.990877| 6.465487 6.465487| | 4| 9.463156 9.463156| -1.043806 -1.043806| 0.963823 0.963823| 8.457112 8.457112| | 5| 11.845144 11.845144| -0.547066 -0.547066| 0.981265 0.981265| 11.308327 11.308327| | 6| 11.845144 11.845144| -0.547066 -0.547066| 0.981265 0.981265| 11.308327 11.308327| | 7| 14.999866 14.999866| -1.013076 -1.013076| 0.893107 0.893107| 14.095081 14.095081| | 8| 17.036683 17.036683| -0.750360 -0.750360| 0.964481 0.964481| 16.312975 16.312975| | 9| 17.036683 17.036683| -0.750360 -0.750360| 0.964481 0.964481| 16.312975 16.312975| | 10| 24.312206 24.312206| -0.902931 -0.902931| 0.782211 0.782211| 23.605923 23.605923| | 11| 31.416296 31.416296| -0.693751 -0.693751| 0.572665 0.572665| 31.019009 31.019009| | 12| 33.834374 33.834374| 0.372981 0.372981| 0.206529 0.206529| 33.911406 33.911406| | 13| 44.308357 44.308357| -1.323917 -1.323917| 0.520752 0.520752| 43.618925 43.618925| | 14| 49.142103 49.142103| -1.174687 -1.174687| 0.788363 0.788363| 48.216023 48.216023| | 15| 49.142103 49.142103| -1.174687 -1.174687| 0.788363 0.788363| 48.216023 48.216023| | 16| 51.518530 51.518530| -0.679748 -0.679748| 0.438571 0.438571| 51.220412 51.220412| | 17| 51.518530 51.518530| -0.679748 -0.679748| 0.438571 0.438571| 51.220412 51.220412| | 18| 52.447862 52.447862| -1.058106 -1.058106| 0.797393 0.797393| 51.604136 51.604136| | 19| 52.447862 52.447862| -1.058106 -1.058106| 0.797393 0.797393| 51.604136 51.604136| | 20| 54.973940 54.973940| -0.659172 -0.659172| 0.927231 0.927231| 54.362735 54.362735| | 21| 54.973940 54.973940| -0.659172 -0.659172| 0.927231 0.927231| 54.362735 54.362735| | 22| 58.354307 58.354307| -2.188014 -2.188014| 0.631486 0.631486| 56.972608 56.972608| | 23| 58.805505 58.805505| -0.983133 -0.983133| 0.926232 0.926232| 57.894896 57.894896| | 24| 58.805505 58.805505| -0.983133 -0.983133| 0.926232 0.926232| 57.894896 57.894896| | 25| 63.495906 63.495906| -0.885482 -0.885482| 0.537271 0.537271| 63.020163 63.020163| | 26| 68.458611 68.458611| 0.892384 0.892384| 0.088072 0.088072| 68.537204 68.537204| | 27| 68.458611 68.458611| 0.892384 0.892384| 0.088072 0.088072| 68.537204 68.537204| | 28| 82.724171 82.724171| 1.151671 1.151671| 0.077998 0.077998| 82.814000 82.814000| | 29| 84.608287 84.608287| 1.930402 1.930402| 0.257164 0.257164| 85.104717 85.104717| | 30| 90.102891 90.102891| -0.645169 -0.645169| 0.211390 0.211390| 89.966509 89.966509| | 31| 119.553208 119.553208| -0.932937 -0.932937| 0.865127 0.865127| 118.746099 118.746099| | 32| 119.553208 119.553208| -0.932937 -0.932937| 0.865127 0.865127| 118.746099 118.746099| | 33| 123.380295 123.380295| -1.046430 -1.046430| 0.822728 0.822728| 122.519367 122.519367| | 34| 123.380295 123.380295| -1.046430 -1.046430| 0.822728 0.822728| 122.519367 122.519367| | 35| 124.734649 124.734649| -0.566586 -0.566586| 0.809668 0.809668| 124.275903 124.275903| | 36| 128.877726 128.877726| -0.987066 -0.987066| 0.707510 0.707510| 128.179367 128.179367| | 37| 159.819705 159.819705| -0.459588 -0.459588| 0.859402 0.859402| 159.424735 159.424735| | 38| 159.819705 159.819705| -0.459588 -0.459588| 0.859402 0.859402| 159.424735 159.424735| | 39| 161.593486 161.593486| -0.638581 -0.638581| 0.387084 0.387084| 161.346302 161.346302| | 40| 163.416417 163.416417| -1.113913 -1.113913| 0.282456 0.282456| 163.101786 163.101786| | 41| 163.416417 163.416417| -1.113913 -1.113913| 0.282456 0.282456| 163.101786 163.101786| | 42| 164.716672 164.716672| -1.154079 -1.154079| 0.941310 0.941310| 163.630326 163.630326| | 43| 164.716672 164.716672| -1.154079 -1.154079| 0.941310 0.941310| 163.630326 163.630326| | 44| 165.553641 165.553641| -1.193840 -1.193840| 0.939014 0.939014| 164.432609 164.432609| | 45| 165.553641 165.553641| -1.193840 -1.193840| 0.939014 0.939014| 164.432609 164.432609| | 46| 166.915439 166.915439| -1.258113 -1.258113| 0.919387 0.919387| 165.758746 165.758746| | 47| 166.915439 166.915439| -1.258113 -1.258113| 0.919387 0.919387| 165.758746 165.758746| | 48| 173.930229 173.930229| -3.052840 -3.052840| 0.530931 0.530931| 172.309381 172.309381| | 49| 173.930229 173.930229| -3.052840 -3.052840| 0.530931 0.530931| 172.309381 172.309381| | 50| 191.208632 191.208632| 0.576644 0.576644| 0.114684 0.114684| 191.274764 191.274764| | 51| 219.657659 219.657659| 0.728037 0.728037| 0.062060 0.062060| 219.702840 219.702840| | 52| 219.657659 219.657659| 0.728037 0.728037| 0.062060 0.062060| 219.702840 219.702840| | 53| 220.297985 220.297985| -2.613916 -2.613916| 0.824656 0.824656| 218.142404 218.142404| | 54| 220.297985 220.297985| -2.613916 -2.613916| 0.824656 0.824656| 218.142404 218.142404| | 55| 222.862914 222.862914| -2.877119 -2.877119| 0.661149 0.661149| 220.960709 220.960709| | 56| 222.862914 222.862914| -2.877119 -2.877119| 0.661149 0.661149| 220.960709 220.960709| | 57| 228.564274 228.564274| -1.517987 -1.517987| 0.656521 0.656521| 227.567684 227.567684| | 58| 230.404111 230.404111| -0.947911 -0.947911| 0.055467 0.055467| 230.351534 230.351534| | 59| 230.404111 230.404111| -0.947911 -0.947911| 0.055467 0.055467| 230.351534 230.351534| | 60| 249.867677 249.867677| -0.236299 -0.236299| 0.106824 0.106824| 249.842435 249.842435| | 61| 262.250542 262.250542| -3.323447 -3.323447| 0.740136 0.740136| 259.790739 259.790739| | 62| 264.081191 264.081191| -2.077013 -2.077013| 0.586963 0.586963| 262.862062 262.862062| | 63| 264.081191 264.081191| -2.077013 -2.077013| 0.586963 0.586963| 262.862062 262.862062| | 64| 265.041288 265.041288| -2.621144 -2.621144| 0.645305 0.645305| 263.349851 263.349851| | 65| 265.516662 265.516662| -2.188864 -2.188864| 0.839901 0.839901| 263.678232 263.678232| | 66| 265.516662 265.516662| -2.188864 -2.188864| 0.839901 0.839901| 263.678232 263.678232| | 67| 271.369929 271.369929| -2.923418 -2.923418| 0.443454 0.443454| 270.073526 270.073526| | 68| 272.098151 272.098151| -2.974204 -2.974204| 0.640022 0.640022| 270.194596 270.194596| | 69| 618.217925 618.217925| -1.093598 -1.093598| 0.965058 0.965058| 617.162539 617.162539| | 70| 630.977448 630.977448| -2.634808 -2.634808| 0.721425 0.721425| 629.076632 629.076632| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: -13.389954 eV UG0W0 LUMO energy: 0.820825 eV UG0W0 HOMO-LUMO gap : 14.210779 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.043286 au RPA@UG0W0 correlation energy: -0.033436 au GM@UG0W0 total energy : -1.072675 au GM@UG0W0 correlation energy: -0.062825 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.243517 | 6.626447 | | 2 | 0.291344 | 7.927887 | | 3 | 0.460227 | 12.523424 | | 4 | 0.489158 | 13.310661 | | 5 | 0.555748 | 15.122687 | | 6 | 0.555748 | 15.122687 | | 7 | 0.565234 | 15.380798 | | 8 | 0.581499 | 15.823405 | | 9 | 0.614609 | 16.724365 | | 10 | 0.614609 | 16.724365 | | 11 | 0.677876 | 18.445954 | | 12 | 0.719687 | 19.583689 | | 13 | 0.796521 | 21.674452 | | 14 | 0.796521 | 21.674452 | | 15 | 0.815919 | 22.202294 | | 16 | 0.815919 | 22.202294 | | 17 | 1.058278 | 28.797224 | | 18 | 1.076440 | 29.291414 | | 19 | 1.276447 | 34.733899 | | 20 | 1.290827 | 35.125180 | ------------------------------------------------------------- --------------------------------------------------------------- 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 1.294255 1.675097 0.325353 3 0.000000 0.000000 0.382737 0.146487 0.044945 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 -0.198184 0.039277 0.015226 9 -0.298547 1.299817 -0.000000 1.778654 0.728785 10 1.299817 0.298547 -0.000000 1.778654 0.728785 11 -0.000000 0.000000 -0.702422 0.493396 0.222974 12 -0.000000 -0.000000 -0.000000 0.000000 0.000000 13 -0.155068 0.140425 0.000000 0.043765 0.023240 14 -0.140425 -0.155068 0.000000 0.043765 0.023240 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 -0.185620 0.034455 0.024726 19 0.000000 -0.000000 0.061458 0.003777 0.003214 20 -0.000000 -0.000000 -0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 6.626447 eV f = 0.0000 = 0.4508 ------------------------------------------------------------- 1A -> 2A = 0.690383 1A -> 4A = 0.146744 1B -> 2B = 0.690383 1B -> 4B = -0.146744 ------------------------------------------------------------- Excitation n. 2: 7.927887 eV f = 0.3254 = 0.1081 ------------------------------------------------------------- 1A -> 2A = -0.693654 1B -> 2B = 0.693654 ------------------------------------------------------------- Excitation n. 3: 12.523424 eV f = 0.0449 = 1.3133 ------------------------------------------------------------- 1A -> 2A = 0.109940 1A -> 3A = 0.689423 1B -> 2B = -0.109940 1B -> 3B = 0.689423 ------------------------------------------------------------- Excitation n. 4: 13.310661 eV f = 0.0000 = 0.9667 ------------------------------------------------------------- 1A -> 3A = -0.692792 1A -> 4A = -0.125345 1B -> 3B = 0.692792 1B -> 4B = 0.125345 ------------------------------------------------------------- Excitation n. 5: 15.122687 eV f = 0.0000 = 1.3746 ------------------------------------------------------------- 1A -> 5A = -0.635611 1A -> 6A = -0.293400 1B -> 5B = -0.453352 1B -> 6B = 0.533438 ------------------------------------------------------------- Excitation n. 6: 15.122687 eV f = 0.0000 = 1.3746 ------------------------------------------------------------- 1A -> 5A = -0.293400 1A -> 6A = 0.635611 1B -> 5B = -0.533438 1B -> 6B = -0.453352 ------------------------------------------------------------- Excitation n. 7: 15.380798 eV f = 0.0000 = 0.9925 ------------------------------------------------------------- 1A -> 2A = -0.141239 1A -> 3A = -0.134933 1A -> 4A = 0.677895 1B -> 2B = -0.141239 1B -> 3B = 0.134933 1B -> 4B = -0.677895 ------------------------------------------------------------- Excitation n. 8: 15.823405 eV f = 0.0152 = 0.6354 ------------------------------------------------------------- 1A -> 4A = 0.692930 1B -> 4B = 0.692930 ------------------------------------------------------------- Excitation n. 9: 16.724365 eV f = 0.7288 = 0.6575 ------------------------------------------------------------- 1A -> 5A = -0.688604 1A -> 8A = -0.135472 1B -> 5B = 0.590041 1B -> 6B = -0.364498 1B -> 8B = 0.108344 ------------------------------------------------------------- Excitation n. 10: 16.724365 eV f = 0.7288 = 0.6575 ------------------------------------------------------------- 1A -> 6A = 0.688604 1A -> 9A = 0.135472 1B -> 5B = 0.364498 1B -> 6B = 0.590041 1B -> 9B = -0.108344 ------------------------------------------------------------- Excitation n. 11: 18.445954 eV f = 0.2230 = 1.3751 ------------------------------------------------------------- 1A -> 7A = -0.693962 1B -> 7B = -0.693962 ------------------------------------------------------------- Excitation n. 12: 19.583689 eV f = 0.0000 = 0.5740 ------------------------------------------------------------- 1A -> 7A = 0.701026 1B -> 7B = -0.701026 ------------------------------------------------------------- Excitation n. 13: 21.674452 eV f = 0.0232 = 1.3413 ------------------------------------------------------------- 1A -> 5A = 0.102505 1A -> 8A = -0.500627 1A -> 9A = -0.479164 1B -> 6B = 0.126093 1B -> 8B = 0.692101 ------------------------------------------------------------- Excitation n. 14: 21.674452 eV f = 0.0232 = 1.3413 ------------------------------------------------------------- 1A -> 6A = 0.102505 1A -> 8A = 0.479164 1A -> 9A = -0.500627 1B -> 5B = 0.126093 1B -> 9B = 0.692101 ------------------------------------------------------------- Excitation n. 15: 22.202294 eV f = 0.0000 = 0.6261 ------------------------------------------------------------- 1A -> 8A = -0.346928 1A -> 9A = -0.608267 1B -> 8B = -0.680425 1B -> 9B = -0.165438 ------------------------------------------------------------- Excitation n. 16: 22.202294 eV f = 0.0000 = 0.6261 ------------------------------------------------------------- 1A -> 8A = 0.608267 1A -> 9A = -0.346928 1B -> 8B = 0.165438 1B -> 9B = -0.680425 ------------------------------------------------------------- Excitation n. 17: 28.797224 eV f = 0.0000 = 1.4124 ------------------------------------------------------------- 1A -> 10A = 0.698551 1B -> 10B = 0.698551 ------------------------------------------------------------- Excitation n. 18: 29.291414 eV f = 0.0247 = 0.5890 ------------------------------------------------------------- 1A -> 10A = 0.700152 1B -> 10B = -0.700152 ------------------------------------------------------------- Excitation n. 19: 34.733899 eV f = 0.0032 = 1.1800 ------------------------------------------------------------- 1A -> 11A = 0.703462 1B -> 11B = 0.703462 ------------------------------------------------------------- Excitation n. 20: 35.125180 eV f = 0.0000 = 0.9577 ------------------------------------------------------------- 1A -> 11A = -0.692170 1A -> 12A = -0.133821 1B -> 11B = 0.692170 1B -> 12B = -0.133821 Thomas-Reiche-Kuhn sum rule = 2.140488 ------------------------------------------------------------------------------- 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 = -1.0098495107 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.547 seconds Total CPU time for QuAcK = 20.514 seconds