210 significant shell pairs computed in 0.000106 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.643776 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 4.2518837823 ------------------ Nuclear repulsion energy = 0.2351898714 ------------------ 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 = 1.171 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.8763549219 | -0.4510070083 | 1.000000 | | 2 | -0.9109577083 | -0.4277517406 | 0.043297 | | 3 | -0.9364325713 | -0.4558482236 | 0.056627 | | 4 | -0.9685769553 | -0.5098722894 | 0.053468 | | 5 | -0.9903098248 | -0.5593222700 | 0.035405 | | 6 | -0.9986832284 | -0.5895162684 | 0.018812 | | 7 | -1.0010169674 | -0.6050159995 | 0.009080 | | 8 | -1.0015781063 | -0.6125348538 | 0.004232 | | 9 | -1.0017048886 | -0.6161135603 | 0.001951 | | 10 | -1.0017327949 | -0.6178023055 | 0.000898 | | 11 | -1.0017388693 | -0.6185951466 | 0.000414 | | 12 | -1.0017401852 | -0.6189661195 | 0.000191 | | 13 | -1.0017404696 | -0.6191393015 | 0.000088 | | 14 | -1.0017405310 | -0.6192200222 | 0.000041 | | 15 | -1.0017405443 | -0.6192576062 | 0.000019 | | 16 | -1.0017405471 | -0.6192750929 | 0.000009 | | 17 | -1.0017405478 | -0.6192832248 | 0.000004 | | 18 | -1.0017405479 | -0.6192870052 | 0.000002 | | 19 | -1.0017405479 | -0.6192887622 | 0.000001 | | 20 | -1.0017405479 | -0.6192895787 | 0.000000 | | 21 | -1.0017405479 | -0.6192899581 | 0.000000 | | 22 | -1.0017405479 | -0.6192901343 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.4750476637 au One-electron a energy: -0.7375238319 au One-electron b energy: -0.7375238319 au Kinetic energy: 0.9877145892 au Kinetic a energy: 0.4938572946 au Kinetic b energy: 0.4938572946 au Potential energy: -2.4627622529 au Potential a energy: -1.2313811265 au Potential b energy: -1.2313811265 au ------------------------------------------------- Two-electron energy: 0.2381172444 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.2381172444 au Two-electron bb energy: -0.0000000000 au Hartree energy: 0.8574073787 au Hartree aa energy: 0.3096450672 au Hartree ab energy: 0.2381172444 au Hartree bb energy: 0.3096450672 au Exchange energy: -0.6192901343 au Exchange a energy: -0.3096450672 au Exchange b energy: -0.3096450672 au ------------------------------------------------- Electronic energy: -1.2369304193 au Nuclear repulsion: 0.2351898714 au UHF energy: -1.0017405479 au ------------------------------------------------- UHF HOMO a energy: -13.589545 eV UHF LUMO a energy: 1.481689 eV UHF HOMOa-LUMOa gap: 15.071234 eV ------------------------------------------------- UHF HOMO b energy: -13.589545 eV UHF LUMO b energy: 1.481689 eV UHF HOMOb-LUMOb gap : 15.071234 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.193797 (exact) : 0.000000 : 0.953186 ------------------------------------------------- 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 -1.00451937 0.16365515 -0.10496034 0.09010793 0.00000000 2 0.00592888 0.00354829 -0.25087418 -0.03044867 0.00000000 3 0.00585606 0.03079444 2.67276879 0.20187686 0.00000000 4 0.00194660 0.16200434 -2.18203156 -0.56573289 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.60379183 6 0.00000000 0.00000000 0.00000000 0.00000000 0.12654952 7 -0.00063358 -0.00151185 0.04330656 -0.11259897 0.00000000 8 0.00000000 0.00000000 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0.00000000 0.06413903 -3.53537633 3.53221486 55 0.00000000 0.00000000 -0.00652812 -3.29165150 3.36652102 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 -0.02565053 -0.00313690 0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 -0.00652812 -3.29165150 3.36652102 59 0.00313690 -0.02565053 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 0.01172682 -3.32205909 3.27962665 61 1.72081065 0.21044446 0.00000000 0.00000000 0.00000000 62 -0.09411362 0.76956992 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 -1.66936395 -0.01041508 0.03657634 64 0.76956992 0.09411362 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.78016273 0.09540906 0.00000000 0.00000000 0.00000000 67 -0.21044446 1.72081065 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 -1.66936395 -0.01041508 0.03657634 69 -0.09540906 0.78016273 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 -3.70971570 -0.03332613 0.09127269 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49940656 2 0.05445108 3 0.25208143 4 0.35152368 5 0.44979481 6 0.44979481 7 0.47434642 8 0.58230270 9 0.58230270 10 0.79927355 11 1.12440681 12 1.23884820 13 1.81357281 14 1.81357281 15 1.86043173 16 1.89138055 17 1.89138055 18 1.94302575 19 2.02149693 20 2.02149693 21 2.03908065 22 2.06529091 23 2.06529091 24 2.11455458 25 2.11455458 26 2.22869081 27 2.22869081 28 2.68064674 29 3.08901049 30 3.16057657 31 4.38162991 32 4.42992939 33 4.42992939 34 4.49988607 35 4.49988607 36 4.72360001 37 6.05013597 38 6.05412593 39 6.05412593 40 6.05420193 41 6.05420193 42 6.05486635 43 6.05486635 44 6.08537861 45 6.08537861 46 6.08542194 47 6.08542194 48 6.09336827 49 6.09336827 50 6.14841707 51 8.04868142 52 8.08128989 53 8.08128989 54 8.11839243 55 8.11839243 56 8.16431123 57 8.16431123 58 8.22933932 59 8.22933932 60 8.57101056 61 9.64205149 62 9.66601139 63 9.69875381 64 9.69875381 65 9.71962994 66 9.75246210 67 9.75246210 68 9.91037972 69 22.26698559 70 22.91831539 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49940656 2 0.05445108 3 0.25208143 4 0.35152368 5 0.44979481 6 0.44979481 7 0.47434642 8 0.58230270 9 0.58230270 10 0.79927355 11 1.12440681 12 1.23884820 13 1.81357281 14 1.81357281 15 1.86043173 16 1.89138055 17 1.89138055 18 1.94302575 19 2.02149693 20 2.02149693 21 2.03908065 22 2.06529091 23 2.06529091 24 2.11455458 25 2.11455458 26 2.22869081 27 2.22869081 28 2.68064674 29 3.08901049 30 3.16057657 31 4.38162991 32 4.42992939 33 4.42992939 34 4.49988607 35 4.49988607 36 4.72360001 37 6.05013597 38 6.05412593 39 6.05412593 40 6.05420193 41 6.05420193 42 6.05486635 43 6.05486635 44 6.08537861 45 6.08537861 46 6.08542194 47 6.08542194 48 6.09336827 49 6.09336827 50 6.14841707 51 8.04868142 52 8.08128989 53 8.08128989 54 8.11839243 55 8.11839243 56 8.16431123 57 8.16431123 58 8.22933932 59 8.22933932 60 8.57101056 61 9.64205149 62 9.66601139 63 9.69875381 64 9.69875381 65 9.71962994 66 9.75246210 67 9.75246210 68 9.91037972 69 22.26698559 70 22.91831539 Total CPU time for UHF = 1.933 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.853 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 | 0.559675 | 15.229541 | | 2 | 0.569045 | 15.484496 | | 3 | 0.787509 | 21.429208 | | 4 | 0.798427 | 21.726317 | | 5 | 0.853525 | 23.225587 | | 6 | 0.858979 | 23.374015 | | 7 | 0.977418 | 26.596897 | | 8 | 0.977418 | 26.596897 | | 9 | 1.002958 | 27.291891 | | 10 | 1.004775 | 27.341318 | | 11 | 1.004775 | 27.341318 | | 12 | 1.030664 | 28.045800 | | 13 | 1.101929 | 29.985011 | | 14 | 1.101929 | 29.985011 | | 15 | 1.108637 | 30.167557 | | 16 | 1.108637 | 30.167557 | | 17 | 1.322813 | 35.995584 | | 18 | 1.328679 | 36.155203 | | 19 | 1.679367 | 45.697907 | | 20 | 1.691222 | 46.020507 | ------------------------------------------------------------- *** 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| -13.589545 -13.589545| 0.103728 0.103728| 0.957930 0.957930| -13.490180 -13.490180| | 2| 1.481689 1.481689| -0.861398 -0.861398| 0.977666 0.977666| 0.639530 0.639530| | 3| 6.859485 6.859485| -0.173063 -0.173063| 0.993008 0.993008| 6.687632 6.687632| | 4| 9.565446 9.565446| -0.967691 -0.967691| 0.967664 0.967664| 8.629047 8.629047| | 5| 12.239540 12.239540| -0.416441 -0.416441| 0.985455 0.985455| 11.829157 11.829157| | 6| 12.239540 12.239540| -0.416441 -0.416441| 0.985455 0.985455| 11.829157 11.829157| | 7| 12.907623 12.907623| -0.714290 -0.714290| 0.961155 0.961155| 12.221081 12.221081| | 8| 15.845264 15.845264| -0.629133 -0.629133| 0.973905 0.973905| 15.232548 15.232548| | 9| 15.845264 15.845264| -0.629133 -0.629133| 0.973905 0.973905| 15.232548 15.232548| | 10| 21.749341 21.749341| -0.804078 -0.804078| 0.919711 0.919711| 21.009821 21.009821| | 11| 30.596668 30.596668| -1.055890 -1.055890| 0.360091 0.360091| 30.216451 30.216451| | 12| 33.710777 33.710777| -0.943909 -0.943909| 0.500712 0.500712| 33.238150 33.238150| | 13| 49.349830 49.349830| -0.781002 -0.781002| 0.786873 0.786873| 48.735280 48.735280| | 14| 49.349830 49.349830| -0.781002 -0.781002| 0.786873 0.786873| 48.735280 48.735280| | 15| 50.624926 50.624926| -0.349965 -0.349965| 0.784424 0.784424| 50.350405 50.350405| | 16| 51.467086 51.467086| -1.244022 -1.244022| 0.530346 0.530346| 50.807324 50.807324| | 17| 51.467086 51.467086| -1.244022 -1.244022| 0.530346 0.530346| 50.807324 50.807324| | 18| 52.872424 52.872424| -0.954812 -0.954812| 0.825295 0.825295| 52.084422 52.084422| | 19| 55.007733 55.007733| -0.391356 -0.391356| 0.866560 0.866560| 54.668600 54.668600| | 20| 55.007733 55.007733| -0.391356 -0.391356| 0.866560 0.866560| 54.668600 54.668600| | 21| 55.486211 55.486211| -0.825033 -0.825033| 0.544147 0.544147| 55.037272 55.037272| | 22| 56.199428 56.199428| -0.639177 -0.639177| 0.947142 0.947142| 55.594037 55.594037| | 23| 56.199428 56.199428| -0.639177 -0.639177| 0.947142 0.947142| 55.594037 55.594037| | 24| 57.539961 57.539961| -0.742992 -0.742992| 0.942329 0.942329| 56.839818 56.839818| | 25| 57.539961 57.539961| -0.742992 -0.742992| 0.942329 0.942329| 56.839818 56.839818| | 26| 60.645766 60.645766| -1.148867 -1.148867| 0.484990 0.484990| 60.088577 60.088577| | 27| 60.645766 60.645766| -1.148867 -1.148867| 0.484990 0.484990| 60.088577 60.088577| | 28| 72.944113 72.944113| -0.899824 -0.899824| 0.459861 0.459861| 72.530319 72.530319| | 29| 84.056257 84.056257| 0.231368 0.231368| 0.562178 0.562178| 84.186327 84.186327| | 30| 86.003669 86.003669| -0.099531 -0.099531| 0.623586 0.623586| 85.941603 85.941603| | 31| 119.230223 119.230223| -1.017944 -1.017944| 0.604001 0.604001| 118.615384 118.615384| | 32| 120.544519 120.544519| -0.703108 -0.703108| 0.780976 0.780976| 119.995408 119.995408| | 33| 120.544519 120.544519| -0.703108 -0.703108| 0.780976 0.780976| 119.995408 119.995408| | 34| 122.448137 122.448137| -0.810299 -0.810299| 0.780575 0.780575| 121.815638 121.815638| | 35| 122.448137 122.448137| -0.810299 -0.810299| 0.780575 0.780575| 121.815638 121.815638| | 36| 128.535703 128.535703| -1.205700 -1.205700| 0.874518 0.874518| 127.481296 127.481296| | 37| 164.632585 164.632585| -0.757225 -0.757225| 0.900754 0.900754| 163.950512 163.950512| | 38| 164.741158 164.741158| -0.902975 -0.902975| 0.951891 0.951891| 163.881624 163.881624| | 39| 164.741158 164.741158| -0.902975 -0.902975| 0.951891 0.951891| 163.881624 163.881624| | 40| 164.743226 164.743226| -0.904471 -0.904471| 0.952428 0.952428| 163.881782 163.881782| | 41| 164.743226 164.743226| -0.904471 -0.904471| 0.952428 0.952428| 163.881782 163.881782| | 42| 164.761306 164.761306| -0.863787 -0.863787| 0.949330 0.949330| 163.941287 163.941287| | 43| 164.761306 164.761306| -0.863787 -0.863787| 0.949330 0.949330| 163.941287 163.941287| | 44| 165.591586 165.591586| -0.941118 -0.941118| 0.949828 0.949828| 164.697687 164.697687| | 45| 165.591586 165.591586| -0.941118 -0.941118| 0.949828 0.949828| 164.697687 164.697687| | 46| 165.592766 165.592766| -0.942072 -0.942072| 0.950390 0.950390| 164.697430 164.697430| | 47| 165.592766 165.592766| -0.942072 -0.942072| 0.950390 0.950390| 164.697430 164.697430| | 48| 165.808996 165.808996| -0.920516 -0.920516| 0.906290 0.906290| 164.974742 164.974742| | 49| 165.808996 165.808996| -0.920516 -0.920516| 0.906290 0.906290| 164.974742 164.974742| | 50| 167.306950 167.306950| -0.960519 -0.960519| 0.865282 0.865282| 166.475831 166.475831| | 51| 219.015777 219.015777| -1.685884 -1.685884| 0.763904 0.763904| 217.727923 217.727923| | 52| 219.903099 219.903099| -2.103687 -2.103687| 0.863801 0.863801| 218.085932 218.085932| | 53| 219.903099 219.903099| -2.103687 -2.103687| 0.863801 0.863801| 218.085932 218.085932| | 54| 220.912710 220.912710| -2.335691 -2.335691| 0.865572 0.865572| 218.891001 218.891001| | 55| 220.912710 220.912710| -2.335691 -2.335691| 0.865572 0.865572| 218.891001 218.891001| | 56| 222.162224 222.162224| -2.441164 -2.441164| 0.857759 0.857759| 220.068294 220.068294| | 57| 222.162224 222.162224| -2.441164 -2.441164| 0.857759 0.857759| 220.068294 220.068294| | 58| 223.931729 223.931729| -2.687280 -2.687280| 0.819533 0.819533| 221.729413 221.729413| | 59| 223.931729 223.931729| -2.687280 -2.687280| 0.819533 0.819533| 221.729413 221.729413| | 60| 233.229077 233.229077| -3.810556 -3.810556| 0.208082 0.208082| 232.436167 232.436167| | 61| 262.373585 262.373585| -2.140087 -2.140087| 0.793817 0.793817| 260.674747 260.674747| | 62| 263.025567 263.025567| -2.424261 -2.424261| 0.847471 0.847471| 260.971077 260.971077| | 63| 263.916534 263.916534| -1.815932 -1.815932| 0.863452 0.863452| 262.348564 262.348564| | 64| 263.916534 263.916534| -1.815932 -1.815932| 0.863452 0.863452| 262.348564 262.348564| | 65| 264.484602 264.484602| -3.085735 -3.085735| 0.794142 0.794142| 262.034091 262.034091| | 66| 265.378011 265.378011| -1.949318 -1.949318| 0.824685 0.824685| 263.770437 263.770437| | 67| 265.378011 265.378011| -1.949318 -1.949318| 0.824685 0.824685| 263.770437 263.770437| | 68| 269.675168 269.675168| -2.186258 -2.186258| 0.788123 0.788123| 267.952128 267.952128| | 69| 605.915540 605.915540| -0.872771 -0.872771| 0.972289 0.972289| 605.066954 605.066954| | 70| 623.639127 623.639127| -1.384145 -1.384145| 0.591428 0.591428| 622.820506 622.820506| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: -13.490180 eV UG0W0 LUMO energy: 0.639530 eV UG0W0 HOMO-LUMO gap : 14.129711 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.031182 au RPA@UG0W0 correlation energy: -0.029441 au GM@UG0W0 total energy : -1.057728 au GM@UG0W0 correlation energy: -0.055988 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.294145 | 8.004093 | | 2 | 0.306068 | 8.328539 | | 3 | 0.473098 | 12.873648 | | 4 | 0.487079 | 13.254106 | | 5 | 0.582212 | 15.842805 | | 6 | 0.582212 | 15.842805 | | 7 | 0.606876 | 16.513940 | | 8 | 0.610550 | 16.613913 | | 9 | 0.610887 | 16.623070 | | 10 | 0.610887 | 16.623070 | | 11 | 0.630340 | 17.152431 | | 12 | 0.653798 | 17.790743 | | 13 | 0.813673 | 22.141161 | | 14 | 0.813673 | 22.141161 | | 15 | 0.819929 | 22.311405 | | 16 | 0.819929 | 22.311405 | | 17 | 0.989427 | 26.923691 | | 18 | 0.998480 | 27.170032 | | 19 | 1.254290 | 34.130978 | | 20 | 1.258933 | 34.257321 | ------------------------------------------------------------- --------------------------------------------------------------- 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 -0.937111 0.878178 0.179188 3 0.000000 -0.000000 -0.503226 0.253236 0.079870 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 -0.547257 0.299490 0.121169 8 -0.000000 0.000000 -0.000000 0.000000 0.000000 9 0.724865 -1.122689 0.000000 1.785861 0.727306 10 -1.122689 -0.724865 -0.000000 1.785861 0.727306 11 -0.000000 -0.000000 0.726798 0.528236 0.221979 12 0.000000 0.000000 0.000000 0.000000 0.000000 13 -0.003048 0.118842 0.000000 0.014133 0.007666 14 -0.118842 -0.003048 -0.000000 0.014133 0.007666 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 0.249568 0.062284 0.041460 19 0.000000 -0.000000 -0.031450 0.000989 0.000827 20 -0.000000 -0.000000 -0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 8.004093 eV f = 0.0000 = 0.2147 ------------------------------------------------------------- 1A -> 2A = 0.697803 1B -> 2B = -0.697803 ------------------------------------------------------------- Excitation n. 2: 8.328539 eV f = 0.1792 = 0.1693 ------------------------------------------------------------- 1A -> 2A = -0.697131 1B -> 2B = -0.697131 ------------------------------------------------------------- Excitation n. 3: 12.873648 eV f = 0.0799 = 1.0639 ------------------------------------------------------------- 1A -> 3A = 0.694949 1B -> 3B = -0.694949 ------------------------------------------------------------- Excitation n. 4: 13.254106 eV f = 0.0000 = 0.9995 ------------------------------------------------------------- 1A -> 3A = -0.703299 1B -> 3B = -0.703299 ------------------------------------------------------------- Excitation n. 5: 15.842805 eV f = 0.0000 = 1.1166 ------------------------------------------------------------- 1A -> 5A = -0.233576 1A -> 6A = -0.644296 1A -> 8A = -0.170292 1B -> 5B = -0.684880 1B -> 8B = 0.171452 ------------------------------------------------------------- Excitation n. 6: 15.842805 eV f = 0.0000 = 1.1166 ------------------------------------------------------------- 1A -> 5A = -0.644296 1A -> 6A = 0.233576 1A -> 9A = 0.170292 1B -> 6B = 0.684880 1B -> 9B = -0.171452 ------------------------------------------------------------- Excitation n. 7: 16.513940 eV f = 0.1212 = 0.9940 ------------------------------------------------------------- 1A -> 2A = 0.104052 1A -> 3A = -0.107231 1A -> 4A = -0.576505 1A -> 7A = -0.377460 1B -> 2B = 0.104052 1B -> 3B = 0.107231 1B -> 4B = 0.576505 1B -> 7B = 0.377460 ------------------------------------------------------------- Excitation n. 8: 16.613913 eV f = 0.0000 = 0.9283 ------------------------------------------------------------- 1A -> 4A = -0.691979 1A -> 7A = -0.103099 1B -> 4B = -0.691979 1B -> 7B = -0.103099 ------------------------------------------------------------- Excitation n. 9: 16.623070 eV f = 0.7273 = 0.9028 ------------------------------------------------------------- 1A -> 5A = 0.475093 1A -> 6A = 0.480334 1A -> 8A = 0.172472 1A -> 9A = -0.115498 1B -> 5B = -0.602870 1B -> 6B = 0.304929 1B -> 8B = 0.196698 ------------------------------------------------------------- Excitation n. 10: 16.623070 eV f = 0.7273 = 0.9028 ------------------------------------------------------------- 1A -> 5A = -0.480334 1A -> 6A = 0.475093 1A -> 8A = 0.115498 1A -> 9A = 0.172472 1B -> 5B = -0.304929 1B -> 6B = -0.602870 1B -> 9B = 0.196698 ------------------------------------------------------------- Excitation n. 11: 17.152431 eV f = 0.2220 = 0.9760 ------------------------------------------------------------- 1A -> 4A = -0.396609 1A -> 7A = 0.571870 1A -> 10A = -0.109861 1B -> 4B = 0.396609 1B -> 7B = -0.571870 1B -> 10B = -0.109861 ------------------------------------------------------------- Excitation n. 12: 17.790743 eV f = 0.0000 = 0.7720 ------------------------------------------------------------- 1A -> 4A = -0.105137 1A -> 7A = 0.685333 1A -> 10A = -0.122143 1B -> 4B = -0.105137 1B -> 7B = 0.685333 1B -> 10B = 0.122143 ------------------------------------------------------------- Excitation n. 13: 22.141161 eV f = 0.0077 = 1.0965 ------------------------------------------------------------- 1A -> 6A = 0.202501 1A -> 8A = -0.674814 1B -> 5B = -0.207433 1B -> 8B = -0.658764 1B -> 9B = -0.149074 ------------------------------------------------------------- Excitation n. 14: 22.141161 eV f = 0.0077 = 1.0965 ------------------------------------------------------------- 1A -> 5A = 0.202501 1A -> 9A = 0.674814 1B -> 6B = 0.207433 1B -> 8B = -0.149074 1B -> 9B = 0.658764 ------------------------------------------------------------- Excitation n. 15: 22.311405 eV f = 0.0000 = 0.8840 ------------------------------------------------------------- 1A -> 6A = -0.170131 1A -> 8A = 0.685307 1B -> 5B = -0.171155 1B -> 8B = -0.658717 1B -> 9B = -0.189323 ------------------------------------------------------------- Excitation n. 16: 22.311405 eV f = 0.0000 = 0.8840 ------------------------------------------------------------- 1A -> 5A = 0.170131 1A -> 9A = 0.685307 1B -> 6B = -0.171155 1B -> 8B = 0.189323 1B -> 9B = -0.658717 ------------------------------------------------------------- Excitation n. 17: 26.923691 eV f = 0.0000 = 1.1826 ------------------------------------------------------------- 1A -> 7A = 0.117709 1A -> 10A = 0.692094 1B -> 7B = 0.117709 1B -> 10B = -0.692094 ------------------------------------------------------------- Excitation n. 18: 27.170032 eV f = 0.0415 = 0.8153 ------------------------------------------------------------- 1A -> 7A = -0.115975 1A -> 10A = -0.693046 1B -> 7B = 0.115975 1B -> 10B = -0.693046 ------------------------------------------------------------- Excitation n. 19: 34.130978 eV f = 0.0008 = 1.0679 ------------------------------------------------------------- 1A -> 11A = 0.692702 1A -> 12A = 0.122015 1B -> 11B = -0.692702 1B -> 12B = -0.122015 ------------------------------------------------------------- Excitation n. 20: 34.257321 eV f = 0.0000 = 0.9528 ------------------------------------------------------------- 1A -> 11A = -0.685960 1A -> 12A = -0.157093 1B -> 11B = -0.685960 1B -> 12B = -0.157093 Thomas-Reiche-Kuhn sum rule = 2.114437 ------------------------------------------------------------------------------- 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 = -1.0017405479 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.520 seconds Total CPU time for QuAcK = 19.478 seconds