210 significant shell pairs computed in 0.000096 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.618771 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 4.7243153136 ------------------ Nuclear repulsion energy = 0.2116708843 ------------------ 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 = 1.176 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.8534883327 | -0.4307132548 | 1.000000 | | 2 | -0.8929287611 | -0.4163749083 | 0.053831 | | 3 | -0.9338241737 | -0.4649538171 | 0.067967 | | 4 | -0.9759704887 | -0.5351147455 | 0.052003 | | 5 | -0.9946543618 | -0.5818522303 | 0.026901 | | 6 | -0.9994625911 | -0.6043210270 | 0.011838 | | 7 | -1.0004544612 | -0.6143407161 | 0.004972 | | 8 | -1.0006446129 | -0.6187634741 | 0.002086 | | 9 | -1.0006802600 | -0.6207099983 | 0.000886 | | 10 | -1.0006869025 | -0.6215638406 | 0.000379 | | 11 | -1.0006881390 | -0.6219371169 | 0.000166 | | 12 | -1.0006883692 | -0.6220998322 | 0.000073 | | 13 | -1.0006884121 | -0.6221705998 | 0.000032 | | 14 | -1.0006884201 | -0.6222013242 | 0.000014 | | 15 | -1.0006884216 | -0.6222146460 | 0.000006 | | 16 | -1.0006884219 | -0.6222204165 | 0.000003 | | 17 | -1.0006884219 | -0.6222229143 | 0.000001 | | 18 | -1.0006884219 | -0.6222239948 | 0.000000 | | 19 | -1.0006884219 | -0.6222244621 | 0.000000 | | 20 | -1.0006884219 | -0.6222246641 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.4252791114 au One-electron a energy: -0.7126395557 au One-electron b energy: -0.7126395557 au Kinetic energy: 0.9939506334 au Kinetic a energy: 0.4969753167 au Kinetic b energy: 0.4969753167 au Potential energy: -2.4192297448 au Potential a energy: -1.2096148724 au Potential b energy: -1.2096148724 au ------------------------------------------------- Two-electron energy: 0.2129198052 au Two-electron aa energy: 0.0000000000 au Two-electron ab energy: 0.2129198052 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.8351444693 au Hartree aa energy: 0.3111123321 au Hartree ab energy: 0.2129198052 au Hartree bb energy: 0.3111123321 au Exchange energy: -0.6222246641 au Exchange a energy: -0.3111123321 au Exchange b energy: -0.3111123321 au ------------------------------------------------- Electronic energy: -1.2123593062 au Nuclear repulsion: 0.2116708843 au UHF energy: -1.0006884219 au ------------------------------------------------- UHF HOMO a energy: -13.598066 eV UHF LUMO a energy: 1.405323 eV UHF HOMOa-LUMOa gap: 15.003389 eV ------------------------------------------------- UHF HOMO b energy: -13.598066 eV UHF LUMO b energy: 1.405323 eV UHF HOMOb-LUMOb gap : 15.003389 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.215783 (exact) : 0.000000 : 0.977423 ------------------------------------------------- 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 -0.03254904 0.73502893 0.03734645 -0.00190899 -0.13696164 2 0.00306035 0.02152168 -0.01459789 -0.38018321 0.04614520 3 0.01066858 -0.77761940 0.05436062 3.10485430 -0.39414178 4 0.00446306 0.90342352 0.31316895 -2.01591283 0.18707564 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 -0.00012751 0.00121419 0.04399590 0.07802484 0.35949623 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 -0.00091575 -0.00494950 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-0.05864363 -3.07683975 -3.53752524 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00047800 0.00000000 0.00000000 0.00000000 0.00000000 58 0.00000000 0.54302972 -0.05864363 -3.07683975 -3.53752524 59 0.00775131 0.00000000 0.00000000 0.00000000 0.00000000 60 0.00000000 0.58532760 -0.12667442 -3.16115137 -3.44412864 61 -0.30739858 0.00000000 0.00000000 0.00000000 0.00000000 62 -2.22927337 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 0.86334235 2.15191928 -0.10207492 0.04929510 64 -0.13747283 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -0.13765033 0.00000000 0.00000000 0.00000000 0.00000000 67 -4.98480681 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 0.86334235 2.15191928 -0.10207492 0.04929510 69 -2.23215188 0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000000 1.90271944 4.83299913 -0.18926659 0.06887622 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49971973 2 0.05164466 3 0.25320899 4 0.35490563 5 0.44620410 6 0.45897406 7 0.45897406 8 0.56716448 9 0.56716448 10 0.75152393 11 1.10902601 12 1.23693167 13 1.81037192 14 1.81037192 15 1.86347502 16 1.89591465 17 1.89591465 18 1.93898916 19 2.04102522 20 2.06223059 21 2.06223059 22 2.06768229 23 2.06768229 24 2.11265858 25 2.11265858 26 2.15482829 27 2.15482829 28 2.48569405 29 3.08636970 30 3.15860318 31 4.43005782 32 4.43005782 33 4.49220218 34 4.49220218 35 4.53489088 36 4.58306459 37 6.05451024 38 6.05451024 39 6.05451407 40 6.05451407 41 6.05618019 42 6.05618019 43 6.06923422 44 6.08597635 45 6.08597635 46 6.08600910 47 6.08600910 48 6.08766922 49 6.08766922 50 6.11132874 51 8.08244791 52 8.11147725 53 8.11147725 54 8.12000252 55 8.12000252 56 8.16406998 57 8.16406998 58 8.18122209 59 8.18122209 60 8.36149774 61 9.64985175 62 9.69854295 63 9.70147418 64 9.70147418 65 9.74786797 66 9.74786797 67 9.76212966 68 9.80913041 69 22.53354137 70 22.64572287 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49971973 2 0.05164466 3 0.25320899 4 0.35490563 5 0.44620410 6 0.45897406 7 0.45897406 8 0.56716448 9 0.56716448 10 0.75152393 11 1.10902601 12 1.23693167 13 1.81037192 14 1.81037192 15 1.86347502 16 1.89591465 17 1.89591465 18 1.93898916 19 2.04102522 20 2.06223059 21 2.06223059 22 2.06768229 23 2.06768229 24 2.11265858 25 2.11265858 26 2.15482829 27 2.15482829 28 2.48569405 29 3.08636970 30 3.15860318 31 4.43005782 32 4.43005782 33 4.49220218 34 4.49220218 35 4.53489088 36 4.58306459 37 6.05451024 38 6.05451024 39 6.05451407 40 6.05451407 41 6.05618019 42 6.05618019 43 6.06923422 44 6.08597635 45 6.08597635 46 6.08600910 47 6.08600910 48 6.08766922 49 6.08766922 50 6.11132874 51 8.08244791 52 8.11147725 53 8.11147725 54 8.12000252 55 8.12000252 56 8.16406998 57 8.16406998 58 8.18122209 59 8.18122209 60 8.36149774 61 9.64985175 62 9.69854295 63 9.70147418 64 9.70147418 65 9.74786797 66 9.74786797 67 9.76212966 68 9.80913041 69 22.53354137 70 22.64572287 Total CPU time for UHF = 1.755 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.886 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 | 0.556127 | 15.132992 | | 2 | 0.561019 | 15.266098 | | 3 | 0.792906 | 21.576060 | | 4 | 0.798751 | 21.735128 | | 5 | 0.855710 | 23.285058 | | 6 | 0.857582 | 23.336007 | | 7 | 0.975467 | 26.543807 | | 8 | 0.992259 | 27.000734 | | 9 | 0.992259 | 27.000734 | | 10 | 0.999230 | 27.190441 | | 11 | 1.011566 | 27.526101 | | 12 | 1.011566 | 27.526101 | | 13 | 1.086324 | 29.560394 | | 14 | 1.086324 | 29.560394 | | 15 | 1.090085 | 29.662723 | | 16 | 1.090085 | 29.662723 | | 17 | 1.277539 | 34.763609 | | 18 | 1.280726 | 34.850322 | | 19 | 1.663655 | 45.270370 | | 20 | 1.671025 | 45.470915 | ------------------------------------------------------------- *** 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| -13.598066 -13.598066| 0.072966 0.072966| 0.960398 0.960398| -13.527990 -13.527990| | 2| 1.405323 1.405323| -0.828255 -0.828255| 0.979253 0.979253| 0.594251 0.594251| | 3| 6.890168 6.890168| -0.164314 -0.164314| 0.993491 0.993491| 6.726923 6.726923| | 4| 9.657474 9.657474| -0.955983 -0.955983| 0.968479 0.968479| 8.731624 8.731624| | 5| 12.141832 12.141832| -0.604701 -0.604701| 0.972889 0.972889| 11.553525 11.553525| | 6| 12.489320 12.489320| -0.370822 -0.370822| 0.987115 0.987115| 12.123277 12.123277| | 7| 12.489320 12.489320| -0.370822 -0.370822| 0.987115 0.987115| 12.123277 12.123277| | 8| 15.433332 15.433332| -0.600294 -0.600294| 0.976168 0.976168| 14.847344 14.847344| | 9| 15.433332 15.433332| -0.600294 -0.600294| 0.976168 0.976168| 14.847344 14.847344| | 10| 20.450008 20.450008| -0.703933 -0.703933| 0.956958 0.956958| 19.776374 19.776374| | 11| 30.178135 30.178135| -1.010249 -1.010249| 0.484613 0.484613| 29.688555 29.688555| | 12| 33.658625 33.658625| -1.412705 -1.412705| 0.206131 0.206131| 33.367422 33.367422| | 13| 49.262729 49.262729| -0.878325 -0.878325| 0.891866 0.891866| 48.479381 48.479381| | 14| 49.262729 49.262729| -0.878325 -0.878325| 0.891866 0.891866| 48.479381 48.479381| | 15| 50.707738 50.707738| -0.756198 -0.756198| 0.867165 0.867165| 50.051991 50.051991| | 16| 51.590465 51.590465| -0.974020 -0.974020| 0.897929 0.897929| 50.715864 50.715864| | 17| 51.590465 51.590465| -0.974020 -0.974020| 0.897929 0.897929| 50.715864 50.715864| | 18| 52.762582 52.762582| -0.728756 -0.728756| 0.817436 0.817436| 52.166871 52.166871| | 19| 55.539125 55.539125| 0.739962 0.739962| 0.157926 0.157926| 55.655985 55.655985| | 20| 56.116153 56.116153| -0.564062 -0.564062| 0.913513 0.913513| 55.600875 55.600875| | 21| 56.116153 56.116153| -0.564062 -0.564062| 0.913513 0.913513| 55.600875 55.600875| | 22| 56.264501 56.264501| -0.611040 -0.611040| 0.950672 0.950672| 55.683602 55.683602| | 23| 56.264501 56.264501| -0.611040 -0.611040| 0.950672 0.950672| 55.683602 55.683602| | 24| 57.488368 57.488368| -0.711091 -0.711091| 0.945979 0.945979| 56.815691 56.815691| | 25| 57.488368 57.488368| -0.711091 -0.711091| 0.945979 0.945979| 56.815691 56.815691| | 26| 58.635864 58.635864| -0.754708 -0.754708| 0.877752 0.877752| 57.973419 57.973419| | 27| 58.635864 58.635864| -0.754708 -0.754708| 0.877752 0.877752| 57.973419 57.973419| | 28| 67.639180 67.639180| -3.287512 -3.287512| 0.169268 0.169268| 67.082708 67.082708| | 29| 83.984397 83.984397| -0.019453 -0.019453| 0.557822 0.557822| 83.973546 83.973546| | 30| 85.949971 85.949971| -0.025796 -0.025796| 0.283919 0.283919| 85.942646 85.942646| | 31| 120.548013 120.548013| -0.633582 -0.633582| 0.742219 0.742219| 120.077757 120.077757| | 32| 120.548013 120.548013| -0.633582 -0.633582| 0.742219 0.742219| 120.077757 120.077757| | 33| 122.239048 122.239048| -0.780492 -0.780492| 0.806387 0.806387| 121.609669 121.609669| | 34| 122.239048 122.239048| -0.780492 -0.780492| 0.806387 0.806387| 121.609669 121.609669| | 35| 123.400666 123.400666| -0.534300 -0.534300| 0.845250 0.845250| 122.949049 122.949049| | 36| 124.711540 124.711540| -0.698090 -0.698090| 0.748058 0.748058| 124.189328 124.189328| | 37| 164.751615 164.751615| -0.842202 -0.842202| 0.955049 0.955049| 163.947271 163.947271| | 38| 164.751615 164.751615| -0.842202 -0.842202| 0.955049 0.955049| 163.947271 163.947271| | 39| 164.751719 164.751719| -0.845406 -0.845406| 0.955441 0.955441| 163.943984 163.943984| | 40| 164.751719 164.751719| -0.845406 -0.845406| 0.955441 0.955441| 163.943984 163.943984| | 41| 164.797057 164.797057| -0.825100 -0.825100| 0.952437 0.952437| 164.011201 164.011201| | 42| 164.797057 164.797057| -0.825100 -0.825100| 0.952437 0.952437| 164.011201 164.011201| | 43| 165.152275 165.152275| -0.807125 -0.807125| 0.949854 0.949854| 164.385624 164.385624| | 44| 165.607852 165.607852| -0.880428 -0.880428| 0.952984 0.952984| 164.768818 164.768818| | 45| 165.607852 165.607852| -0.880428 -0.880428| 0.952984 0.952984| 164.768818 164.768818| | 46| 165.608743 165.608743| -0.883420 -0.883420| 0.953366 0.953366| 164.766521 164.766521| | 47| 165.608743 165.608743| -0.883420 -0.883420| 0.953366 0.953366| 164.766521 164.766521| | 48| 165.653917 165.653917| -0.873379 -0.873379| 0.892362 0.892362| 164.874547 164.874547| | 49| 165.653917 165.653917| -0.873379 -0.873379| 0.892362 0.892362| 164.874547 164.874547| | 50| 166.297725 166.297725| -0.874272 -0.874272| 0.927250 0.927250| 165.487056 165.487056| | 51| 219.934610 219.934610| -1.920291 -1.920291| 0.887411 0.887411| 218.230522 218.230522| | 52| 220.724539 220.724539| -2.169215 -2.169215| 0.837942 0.837942| 218.906863 218.906863| | 53| 220.724539 220.724539| -2.169215 -2.169215| 0.837942 0.837942| 218.906863 218.906863| | 54| 220.956523 220.956523| -2.288515 -2.288515| 0.865992 0.865992| 218.974688 218.974688| | 55| 220.956523 220.956523| -2.288515 -2.288515| 0.865992 0.865992| 218.974688 218.974688| | 56| 222.155660 222.155660| -2.382485 -2.382485| 0.859479 0.859479| 220.107964 220.107964| | 57| 222.155660 222.155660| -2.382485 -2.382485| 0.859479 0.859479| 220.107964 220.107964| | 58| 222.622392 222.622392| -2.373840 -2.373840| 0.837606 0.837606| 220.634049 220.634049| | 59| 222.622392 222.622392| -2.373840 -2.373840| 0.837606 0.837606| 220.634049 220.634049| | 60| 227.527943 227.527943| -3.737118 -3.737118| 0.543151 0.543151| 225.498123 225.498123| | 61| 262.585841 262.585841| -2.676845 -2.676845| 0.631777 0.631777| 260.894673 260.894673| | 62| 263.910796 263.910796| -2.551369 -2.551369| 0.746404 0.746404| 262.006444 262.006444| | 63| 263.990559 263.990559| -1.791367 -1.791367| 0.905717 0.905717| 262.368087 262.368087| | 64| 263.990559 263.990559| -1.791367 -1.791367| 0.905717 0.905717| 262.368087 262.368087| | 65| 265.252998 265.252998| -1.873491 -1.873491| 0.859268 0.859268| 263.643166 263.643166| | 66| 265.252998 265.252998| -1.873491 -1.873491| 0.859268 0.859268| 263.643166 263.643166| | 67| 265.641078 265.641078| -2.240561 -2.240561| 0.758219 0.758219| 263.942243 263.942243| | 68| 266.920034 266.920034| -1.929546 -1.929546| 0.897554 0.897554| 265.188162 265.188162| | 69| 613.168893 613.168893| -1.013073 -1.013073| 0.964362 0.964362| 612.191924 612.191924| | 70| 616.221507 616.221507| -1.152768 -1.152768| 0.952936 0.952936| 615.122994 615.122994| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: -13.527990 eV UG0W0 LUMO energy: 0.594251 eV UG0W0 HOMO-LUMO gap : 14.122241 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.029571 au RPA@UG0W0 correlation energy: -0.028883 au GM@UG0W0 total energy : -1.055719 au GM@UG0W0 correlation energy: -0.055031 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.312164 | 8.494407 | | 2 | 0.317862 | 8.649461 | | 3 | 0.477617 | 12.996632 | | 4 | 0.487046 | 13.253195 | | 5 | 0.591381 | 16.092284 | | 6 | 0.591381 | 16.092284 | | 7 | 0.602220 | 16.387229 | | 8 | 0.611259 | 16.633204 | | 9 | 0.611259 | 16.633204 | | 10 | 0.627271 | 17.068920 | | 11 | 0.632925 | 17.222774 | | 12 | 0.633733 | 17.244763 | | 13 | 0.826552 | 22.491620 | | 14 | 0.826552 | 22.491620 | | 15 | 0.829639 | 22.575627 | | 16 | 0.829639 | 22.575627 | | 17 | 0.957993 | 26.068326 | | 18 | 0.964513 | 26.245748 | | 19 | 1.237897 | 33.684887 | | 20 | 1.241121 | 33.772611 | ------------------------------------------------------------- --------------------------------------------------------------- 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 0.803555 0.645700 0.136829 3 0.000000 -0.000000 -0.505796 0.255829 0.081459 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 -0.971405 0.943628 0.378848 8 1.337586 0.019580 -0.000000 1.789520 0.729240 9 0.019580 -1.337586 0.000000 1.789520 0.729240 10 -0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 -0.000000 0.000000 0.000000 0.000000 12 -0.000000 0.000000 -0.157893 0.024930 0.010533 13 0.070042 -0.001133 0.000000 0.004907 0.002704 14 0.001133 0.070042 -0.000000 0.004907 0.002704 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 -0.268741 0.072222 0.046439 19 -0.000000 0.000000 0.011255 0.000127 0.000105 20 0.000000 -0.000000 -0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 8.494407 eV f = 0.0000 = 0.2006 ------------------------------------------------------------- 1A -> 2A = -0.698790 1B -> 2B = 0.698790 ------------------------------------------------------------- Excitation n. 2: 8.649461 eV f = 0.1368 = 0.1965 ------------------------------------------------------------- 1A -> 2A = 0.698150 1B -> 2B = 0.698150 ------------------------------------------------------------- Excitation n. 3: 12.996632 eV f = 0.0815 = 1.0228 ------------------------------------------------------------- 1A -> 3A = -0.695890 1A -> 5A = -0.105149 1B -> 3B = 0.695890 1B -> 5B = 0.105149 ------------------------------------------------------------- Excitation n. 4: 13.253195 eV f = 0.0000 = 1.0019 ------------------------------------------------------------- 1A -> 3A = -0.702433 1B -> 3B = -0.702433 ------------------------------------------------------------- Excitation n. 5: 16.092284 eV f = 0.0000 = 1.0574 ------------------------------------------------------------- 1A -> 6A = 0.681935 1A -> 8A = -0.184959 1B -> 6B = -0.681944 1B -> 8B = -0.184966 ------------------------------------------------------------- Excitation n. 6: 16.092284 eV f = 0.0000 = 1.0574 ------------------------------------------------------------- 1A -> 7A = -0.681935 1A -> 9A = 0.184959 1B -> 7B = -0.681944 1B -> 9B = 0.184966 ------------------------------------------------------------- Excitation n. 7: 16.387229 eV f = 0.3788 = 1.0764 ------------------------------------------------------------- 1A -> 3A = 0.114774 1A -> 5A = -0.670831 1A -> 10A = 0.127440 1B -> 3B = -0.114774 1B -> 5B = 0.670831 1B -> 10B = -0.127440 ------------------------------------------------------------- Excitation n. 8: 16.633204 eV f = 0.7292 = 0.9538 ------------------------------------------------------------- 1A -> 6A = 0.674189 1A -> 8A = -0.211665 1B -> 6B = 0.674184 1B -> 8B = 0.211707 ------------------------------------------------------------- Excitation n. 9: 16.633204 eV f = 0.7292 = 0.9538 ------------------------------------------------------------- 1A -> 7A = 0.674189 1A -> 9A = -0.211665 1B -> 7B = -0.674184 1B -> 9B = 0.211707 ------------------------------------------------------------- Excitation n. 10: 17.068920 eV f = 0.0000 = 0.8949 ------------------------------------------------------------- 1A -> 4A = -0.296452 1A -> 5A = -0.623696 1A -> 10A = 0.109257 1B -> 4B = -0.296452 1B -> 5B = -0.623696 1B -> 10B = 0.109257 ------------------------------------------------------------- Excitation n. 11: 17.222774 eV f = 0.0000 = 0.8361 ------------------------------------------------------------- 1A -> 4A = -0.637459 1A -> 5A = 0.290466 1B -> 4B = -0.637459 1B -> 5B = 0.290466 ------------------------------------------------------------- Excitation n. 12: 17.244763 eV f = 0.0105 = 0.8455 ------------------------------------------------------------- 1A -> 4A = 0.695563 1A -> 5A = -0.105532 1B -> 4B = -0.695563 1B -> 5B = 0.105532 ------------------------------------------------------------- Excitation n. 13: 22.491620 eV f = 0.0027 = 1.0458 ------------------------------------------------------------- 1A -> 6A = -0.212245 1A -> 8A = -0.674249 1B -> 6B = -0.212249 1B -> 8B = 0.674247 ------------------------------------------------------------- Excitation n. 14: 22.491620 eV f = 0.0027 = 1.0458 ------------------------------------------------------------- 1A -> 7A = 0.212245 1A -> 9A = 0.674249 1B -> 7B = -0.212249 1B -> 9B = -0.674247 ------------------------------------------------------------- Excitation n. 15: 22.575627 eV f = 0.0000 = 0.9430 ------------------------------------------------------------- 1A -> 6A = -0.185177 1A -> 8A = -0.682074 1B -> 6B = 0.185183 1B -> 8B = -0.681979 ------------------------------------------------------------- Excitation n. 16: 22.575627 eV f = 0.0000 = 0.9430 ------------------------------------------------------------- 1A -> 7A = 0.185177 1A -> 9A = 0.682074 1B -> 7B = 0.185183 1B -> 9B = 0.681979 ------------------------------------------------------------- Excitation n. 17: 26.068326 eV f = 0.0000 = 1.1192 ------------------------------------------------------------- 1A -> 5A = 0.135019 1A -> 10A = 0.689435 1B -> 5B = 0.135019 1B -> 10B = 0.689435 ------------------------------------------------------------- Excitation n. 18: 26.245748 eV f = 0.0464 = 0.8752 ------------------------------------------------------------- 1A -> 5A = 0.134438 1A -> 10A = 0.690091 1B -> 5B = -0.134438 1B -> 10B = -0.690091 ------------------------------------------------------------- Excitation n. 19: 33.684887 eV f = 0.0001 = 1.0507 ------------------------------------------------------------- 1A -> 11A = 0.688707 1A -> 12A = 0.144462 1B -> 11B = 0.688707 1B -> 12B = 0.144462 ------------------------------------------------------------- Excitation n. 20: 33.772611 eV f = 0.0000 = 0.9560 ------------------------------------------------------------- 1A -> 11A = -0.684778 1A -> 12A = -0.162820 1B -> 11B = 0.684778 1B -> 12B = 0.162820 Thomas-Reiche-Kuhn sum rule = 2.118100 ------------------------------------------------------------------------------- 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 = -1.0006884219 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.523 seconds Total CPU time for QuAcK = 19.342 seconds