210 significant shell pairs computed in 0.000147 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.609060 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 4.5353427011 ------------------ Nuclear repulsion energy = 0.2204905044 ------------------ 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 = 1.180 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.8622026545 | -0.4381311779 | 1.000000 | | 2 | -0.8994244806 | -0.4202666992 | 0.049651 | | 3 | -0.9338199302 | -0.4603523433 | 0.063962 | | 4 | -0.9727437277 | -0.5251595491 | 0.053497 | | 5 | -0.9931608377 | -0.5740160089 | 0.030380 | | 6 | -0.9992508169 | -0.5995285021 | 0.014298 | | 7 | -1.0006460449 | -0.6114321859 | 0.006309 | | 8 | -1.0009353213 | -0.6168504801 | 0.002738 | | 9 | -1.0009931929 | -0.6192990179 | 0.001186 | | 10 | -1.0010046255 | -0.6204004882 | 0.000518 | | 11 | -1.0010068742 | -0.6208941475 | 0.000228 | | 12 | -1.0010073160 | -0.6211147468 | 0.000100 | | 13 | -1.0010074027 | -0.6212131050 | 0.000044 | | 14 | -1.0010074197 | -0.6212568873 | 0.000020 | | 15 | -1.0010074231 | -0.6212763527 | 0.000009 | | 16 | -1.0010074237 | -0.6212849992 | 0.000004 | | 17 | -1.0010074239 | -0.6212888375 | 0.000002 | | 18 | -1.0010074239 | -0.6212905407 | 0.000001 | | 19 | -1.0010074239 | -0.6212912961 | 0.000000 | | 20 | -1.0010074239 | -0.6212916311 | 0.000000 | | 21 | -1.0010074239 | -0.6212917796 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.4437465619 au One-electron a energy: -0.7218732809 au One-electron b energy: -0.7218732809 au Kinetic energy: 0.9919636298 au Kinetic a energy: 0.4959818149 au Kinetic b energy: 0.4959818149 au Potential energy: -2.4357101917 au Potential a energy: -1.2178550959 au Potential b energy: -1.2178550959 au ------------------------------------------------- Two-electron energy: 0.2222486336 au Two-electron aa energy: 0.0000000000 au Two-electron ab energy: 0.2222486336 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.8435404132 au Hartree aa energy: 0.3106458898 au Hartree ab energy: 0.2222486336 au Hartree bb energy: 0.3106458898 au Exchange energy: -0.6212917796 au Exchange a energy: -0.3106458898 au Exchange b energy: -0.3106458898 au ------------------------------------------------- Electronic energy: -1.2214979283 au Nuclear repulsion: 0.2204905044 au UHF energy: -1.0010074239 au ------------------------------------------------- UHF HOMO a energy: -13.595479 eV UHF LUMO a energy: 1.433281 eV UHF HOMOa-LUMOa gap: 15.028760 eV ------------------------------------------------- UHF HOMO b energy: -13.595479 eV UHF LUMO b energy: 1.433281 eV UHF HOMOb-LUMOb gap : 15.028760 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.208864 (exact) : 0.000000 : 0.969770 ------------------------------------------------- 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 -0.03951253 0.73661027 -0.02307857 0.00104422 0.00000000 2 0.00365093 0.02139142 0.01221696 0.37468084 0.00000000 3 0.01235763 -0.77699463 -0.09090630 -3.07828481 0.00000000 4 0.00577361 0.91345193 -0.31350582 2.03374317 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.22464104 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.29362158 7 -0.00031169 0.00284006 -0.05052873 -0.07076663 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.81850674 9 0.00000000 0.00000000 0.00000000 0.00000000 1.06984563 10 -0.00059534 -0.01113498 0.19051218 0.25488641 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 0.41933919 12 0.00000000 0.00000000 0.00000000 0.00000000 -0.54810569 13 -0.00319909 0.00303339 -0.13479196 -0.15367532 0.00000000 14 -0.00019919 0.00875009 0.00053312 0.02578272 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00183348 17 -0.00019919 0.00875009 0.00053312 0.02578272 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00239648 19 -0.00013247 0.00844582 0.00325156 0.02479710 0.00000000 20 -0.00008973 0.07736566 0.01744248 0.32969160 0.00000000 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00933743 23 -0.00008973 0.07736566 0.01744248 0.32969160 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 -0.01220467 25 -0.00134514 0.07838259 -0.00076250 0.33085790 0.00000000 26 0.00000000 0.00000000 0.00000000 0.00000000 0.32822952 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3.44569109 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00523526 -0.00880693 0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 0.06373285 3.19727215 3.44569109 59 0.00880693 0.00523526 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 0.13452211 3.26780726 3.34614489 61 -2.53931575 4.27172202 0.00000000 0.00000000 0.00000000 62 -1.91037217 -1.13561653 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 -1.94911536 0.08615243 -0.03136874 64 -1.13561653 1.91037217 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -1.13763618 1.91376969 0.00000000 0.00000000 0.00000000 67 -4.27172202 -2.53931575 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 -1.94911536 0.08615243 -0.03136874 69 -1.91376969 -1.13763618 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 -4.38052388 0.16473384 -0.03230993 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49962463 2 0.05267211 3 0.25285711 4 0.35352351 5 0.45528997 6 0.45528997 7 0.45678684 8 0.57267300 9 0.57267300 10 0.77010173 11 1.11357378 12 1.23718270 13 1.81069059 14 1.81069059 15 1.88187193 16 1.89299038 17 1.89299038 18 1.97456243 19 1.99344626 20 2.05070223 21 2.05070223 22 2.06722769 23 2.06722769 24 2.11293255 25 2.11293255 26 2.17907633 27 2.17907633 28 2.55784211 29 3.09063141 30 3.16234462 31 4.43149703 32 4.43149703 33 4.49376782 34 4.49376782 35 4.49521995 36 4.62311725 37 6.05438775 38 6.05438775 39 6.05439885 40 6.05439885 41 6.05675728 42 6.05675728 43 6.06517895 44 6.08576201 45 6.08576201 46 6.08581040 47 6.08581040 48 6.08868759 49 6.08868759 50 6.12139804 51 8.06287243 52 8.10228545 53 8.10228545 54 8.11962588 55 8.11962588 56 8.16396173 57 8.16396173 58 8.19528283 59 8.19528283 60 8.43592871 61 9.65395341 62 9.69219187 63 9.70149501 64 9.70149501 65 9.73221838 66 9.74899804 67 9.74899804 68 9.84328307 69 22.45605608 70 22.74195859 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49962463 2 0.05267211 3 0.25285711 4 0.35352351 5 0.45528997 6 0.45528997 7 0.45678684 8 0.57267300 9 0.57267300 10 0.77010173 11 1.11357378 12 1.23718270 13 1.81069059 14 1.81069059 15 1.88187193 16 1.89299038 17 1.89299038 18 1.97456243 19 1.99344626 20 2.05070223 21 2.05070223 22 2.06722769 23 2.06722769 24 2.11293255 25 2.11293255 26 2.17907633 27 2.17907633 28 2.55784211 29 3.09063141 30 3.16234462 31 4.43149703 32 4.43149703 33 4.49376782 34 4.49376782 35 4.49521995 36 4.62311725 37 6.05438775 38 6.05438775 39 6.05439885 40 6.05439885 41 6.05675728 42 6.05675728 43 6.06517895 44 6.08576201 45 6.08576201 46 6.08581040 47 6.08581040 48 6.08868759 49 6.08868759 50 6.12139804 51 8.06287243 52 8.10228545 53 8.10228545 54 8.11962588 55 8.11962588 56 8.16396173 57 8.16396173 58 8.19528283 59 8.19528283 60 8.43592871 61 9.65395341 62 9.69219187 63 9.70149501 64 9.70149501 65 9.73221838 66 9.74899804 67 9.74899804 68 9.84328307 69 22.45605608 70 22.74195859 Total CPU time for UHF = 1.842 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.889 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 | 0.557480 | 15.169804 | | 2 | 0.563851 | 15.343160 | | 3 | 0.791059 | 21.525810 | | 4 | 0.798668 | 21.732851 | | 5 | 0.854786 | 23.259924 | | 6 | 0.857690 | 23.338931 | | 7 | 0.985966 | 26.829507 | | 8 | 0.986298 | 26.838530 | | 9 | 0.986298 | 26.838530 | | 10 | 1.008509 | 27.442937 | | 11 | 1.008509 | 27.442937 | | 12 | 1.011342 | 27.520013 | | 13 | 1.092262 | 29.721952 | | 14 | 1.092262 | 29.721952 | | 15 | 1.097059 | 29.852501 | | 16 | 1.097059 | 29.852501 | | 17 | 1.295214 | 35.244568 | | 18 | 1.299336 | 35.356728 | | 19 | 1.668209 | 45.394287 | | 20 | 1.677147 | 45.637500 | ------------------------------------------------------------- *** 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| -13.595479 -13.595479| 0.084356 0.084356| 0.959526 0.959526| -13.514537 -13.514537| | 2| 1.433281 1.433281| -0.840911 -0.840911| 0.978671 0.978671| 0.610306 0.610306| | 3| 6.880592 6.880592| -0.166572 -0.166572| 0.993344 0.993344| 6.715129 6.715129| | 4| 9.619865 9.619865| -0.957037 -0.957037| 0.968276 0.968276| 8.693188 8.693188| | 5| 12.389071 12.389071| -0.387382 -0.387382| 0.986498 0.986498| 12.006920 12.006920| | 6| 12.389071 12.389071| -0.387382 -0.387382| 0.986498 0.986498| 12.006920 12.006920| | 7| 12.429803 12.429803| -0.650089 -0.650089| 0.968860 0.968860| 11.799957 11.799957| | 8| 15.583226 15.583226| -0.609869 -0.609869| 0.975412 0.975412| 14.988352 14.988352| | 9| 15.583226 15.583226| -0.609869 -0.609869| 0.975412 0.975412| 14.988352 14.988352| | 10| 20.955536 20.955536| -0.733733 -0.733733| 0.950482 0.950482| 20.258135 20.258135| | 11| 30.301886 30.301886| -0.743189 -0.743189| 0.356232 0.356232| 30.037138 30.037138| | 12| 33.665456 33.665456| -1.182848 -1.182848| 0.336821 0.336821| 33.267048 33.267048| | 13| 49.271401 49.271401| -0.846709 -0.846709| 0.905085 0.905085| 48.505057 48.505057| | 14| 49.271401 49.271401| -0.846709 -0.846709| 0.905085 0.905085| 48.505057 48.505057| | 15| 51.208344 51.208344| -0.824597 -0.824597| 0.844730 0.844730| 50.511782 50.511782| | 16| 51.510892 51.510892| -0.884203 -0.884203| 0.807673 0.807673| 50.796745 50.796745| | 17| 51.510892 51.510892| -0.884203 -0.884203| 0.807673 0.807673| 50.796745 50.796745| | 18| 53.730581 53.730581| -0.684897 -0.684897| 0.768692 0.768692| 53.204106 53.204106| | 19| 54.244436 54.244436| -1.071061 -1.071061| 0.696271 0.696271| 53.498688 53.498688| | 20| 55.802450 55.802450| -0.524791 -0.524791| 0.906709 0.906709| 55.326617 55.326617| | 21| 55.802450 55.802450| -0.524791 -0.524791| 0.906709 0.906709| 55.326617 55.326617| | 22| 56.252131 56.252131| -0.621512 -0.621512| 0.949462 0.949462| 55.662029 55.662029| | 23| 56.252131 56.252131| -0.621512 -0.621512| 0.949462 0.949462| 55.662029 55.662029| | 24| 57.495823 57.495823| -0.721719 -0.721719| 0.944728 0.944728| 56.813995 56.813995| | 25| 57.495823 57.495823| -0.721719 -0.721719| 0.944728 0.944728| 56.813995 56.813995| | 26| 59.295687 59.295687| -0.883822 -0.883822| 0.850453 0.850453| 58.544038 58.544038| | 27| 59.295687 59.295687| -0.883822 -0.883822| 0.850453 0.850453| 58.544038 58.544038| | 28| 69.602429 69.602429| 1.413419 1.413419| 0.124619 0.124619| 69.778568 69.778568| | 29| 84.100364 84.100364| -0.071312 -0.071312| 0.656665 0.656665| 84.053536 84.053536| | 30| 86.051780 86.051780| -0.261882 -0.261882| 0.403390 0.403390| 85.946140 85.946140| | 31| 120.587176 120.587176| -0.633633 -0.633633| 0.794904 0.794904| 120.083499 120.083499| | 32| 120.587176 120.587176| -0.633633 -0.633633| 0.794904 0.794904| 120.083499 120.083499| | 33| 122.281651 122.281651| -0.822582 -0.822582| 0.799472 0.799472| 121.624019 121.624019| | 34| 122.281651 122.281651| -0.822582 -0.822582| 0.799472 0.799472| 121.624019 121.624019| | 35| 122.321165 122.321165| -0.476023 -0.476023| 0.534898 0.534898| 122.066541 122.066541| | 36| 125.801428 125.801428| -0.724821 -0.724821| 0.717421 0.717421| 125.281426 125.281426| | 37| 164.748282 164.748282| -0.862423 -0.862423| 0.953945 0.953945| 163.925579 163.925579| | 38| 164.748282 164.748282| -0.862423 -0.862423| 0.953945 0.953945| 163.925579 163.925579| | 39| 164.748584 164.748584| -0.865378 -0.865378| 0.954402 0.954402| 163.922666 163.922666| | 40| 164.748584 164.748584| -0.865378 -0.865378| 0.954402 0.954402| 163.922666 163.922666| | 41| 164.812760 164.812760| -0.840460 -0.840460| 0.951123 0.951123| 164.013380 164.013380| | 42| 164.812760 164.812760| -0.840460 -0.840460| 0.951123 0.951123| 164.013380 164.013380| | 43| 165.041926 165.041926| -0.798959 -0.798959| 0.951881 0.951881| 164.281412 164.281412| | 44| 165.602019 165.602019| -0.900581 -0.900581| 0.951891 0.951891| 164.744764 164.744764| | 45| 165.602019 165.602019| -0.900581 -0.900581| 0.951891 0.951891| 164.744764 164.744764| | 46| 165.603336 165.603336| -0.903261 -0.903261| 0.952338 0.952338| 164.743127 164.743127| | 47| 165.603336 165.603336| -0.903261 -0.903261| 0.952338 0.952338| 164.743127 164.743127| | 48| 165.681628 165.681628| -0.886108 -0.886108| 0.897403 0.897403| 164.886432 164.886432| | 49| 165.681628 165.681628| -0.886108 -0.886108| 0.897403 0.897403| 164.886432 164.886432| | 50| 166.571725 166.571725| -0.916525 -0.916525| 0.935791 0.935791| 165.714049 165.714049| | 51| 219.401934 219.401934| -1.842208 -1.842208| 0.889482 0.889482| 217.763323 217.763323| | 52| 220.474417 220.474417| -2.107700 -2.107700| 0.744511 0.744511| 218.905211 218.905211| | 53| 220.474417 220.474417| -2.107700 -2.107700| 0.744511 0.744511| 218.905211 218.905211| | 54| 220.946274 220.946274| -2.304190 -2.304190| 0.865875 0.865875| 218.951134 218.951134| | 55| 220.946274 220.946274| -2.304190 -2.304190| 0.865875 0.865875| 218.951134 218.951134| | 56| 222.152714 222.152714| -2.399793 -2.399793| 0.859187 0.859187| 220.090842 220.090842| | 57| 222.152714 222.152714| -2.399793 -2.399793| 0.859187 0.859187| 220.090842 220.090842| | 58| 223.005005 223.005005| -2.454678 -2.454678| 0.832781 0.832781| 220.960797 220.960797| | 59| 223.005005 223.005005| -2.454678 -2.454678| 0.832781 0.832781| 220.960797 220.960797| | 60| 229.553313 229.553313| -5.332752 -5.332752| 0.095448 0.095448| 229.044312 229.044312| | 61| 262.697453 262.697453| -2.604626 -2.604626| 0.612659 0.612659| 261.101705 261.101705| | 62| 263.737974 263.737974| -2.199269 -2.199269| 0.853368 0.853368| 261.861188 261.861188| | 63| 263.991126 263.991126| -1.809323 -1.809323| 0.902138 0.902138| 262.358866 262.358866| | 64| 263.991126 263.991126| -1.809323 -1.809323| 0.902138 0.902138| 262.358866 262.358866| | 65| 264.827151 264.827151| -2.792197 -2.792197| 0.504477 0.504477| 263.418553 263.418553| | 66| 265.283749 265.283749| -1.900400 -1.900400| 0.839112 0.839112| 263.689101 263.689101| | 67| 265.283749 265.283749| -1.900400 -1.900400| 0.839112 0.839112| 263.689101 263.689101| | 68| 267.849375 267.849375| -2.028257 -2.028257| 0.900516 0.900516| 266.022896 266.022896| | 69| 611.060411 611.060411| -0.956322 -0.956322| 0.968172 0.968172| 610.134526 610.134526| | 70| 618.840214 618.840214| -1.377906 -1.377906| 0.926233 0.926233| 617.563951 617.563951| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: -13.514537 eV UG0W0 LUMO energy: 0.610306 eV UG0W0 HOMO-LUMO gap : 14.124843 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.030058 au RPA@UG0W0 correlation energy: -0.029051 au GM@UG0W0 total energy : -1.056337 au GM@UG0W0 correlation energy: -0.055329 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.305398 | 8.310303 | | 2 | 0.313093 | 8.519693 | | 3 | 0.475928 | 12.950669 | | 4 | 0.487055 | 13.253430 | | 5 | 0.588063 | 16.002020 | | 6 | 0.588063 | 16.002020 | | 7 | 0.606832 | 16.512743 | | 8 | 0.611045 | 16.627377 | | 9 | 0.611045 | 16.627377 | | 10 | 0.622584 | 16.941381 | | 11 | 0.629033 | 17.116855 | | 12 | 0.638821 | 17.383207 | | 13 | 0.821220 | 22.346533 | | 14 | 0.821220 | 22.346533 | | 15 | 0.825365 | 22.459315 | | 16 | 0.825365 | 22.459315 | | 17 | 0.970092 | 26.397555 | | 18 | 0.977512 | 26.599447 | | 19 | 1.249580 | 34.002798 | | 20 | 1.253257 | 34.102861 | ------------------------------------------------------------- --------------------------------------------------------------- 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 -0.854252 0.729746 0.152319 3 -0.000000 -0.000000 0.508860 0.258939 0.082158 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 -0.883605 0.780757 0.315859 8 -1.041107 0.839415 -0.000000 1.788522 0.728578 9 -0.839415 -1.041107 -0.000000 1.788522 0.728578 10 0.000000 -0.000000 -0.000000 0.000000 0.000000 11 -0.000000 -0.000000 -0.360677 0.130088 0.054553 12 -0.000000 -0.000000 -0.000000 0.000000 0.000000 13 0.068670 -0.056416 -0.000000 0.007898 0.004324 14 0.056416 0.068670 -0.000000 0.007898 0.004324 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 0.262720 0.069022 0.044980 19 -0.000000 0.000000 0.018253 0.000333 0.000278 20 0.000000 -0.000000 -0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 8.310303 eV f = 0.0000 = 0.2025 ------------------------------------------------------------- 1A -> 2A = 0.698519 1B -> 2B = 0.698519 ------------------------------------------------------------- Excitation n. 2: 8.519693 eV f = 0.1523 = 0.1859 ------------------------------------------------------------- 1A -> 2A = -0.697806 1B -> 2B = 0.697806 ------------------------------------------------------------- Excitation n. 3: 12.950669 eV f = 0.0822 = 1.0359 ------------------------------------------------------------- 1A -> 3A = -0.695539 1A -> 7A = -0.101691 1B -> 3B = 0.695539 1B -> 7B = -0.101691 ------------------------------------------------------------- Excitation n. 4: 13.253430 eV f = 0.0000 = 1.0017 ------------------------------------------------------------- 1A -> 3A = -0.702951 1B -> 3B = -0.702951 ------------------------------------------------------------- Excitation n. 5: 16.002020 eV f = 0.0000 = 1.0770 ------------------------------------------------------------- 1A -> 5A = 0.665107 1A -> 6A = 0.153489 1A -> 8A = -0.174975 1B -> 5B = -0.677716 1B -> 8B = 0.144807 1B -> 9B = 0.111762 ------------------------------------------------------------- Excitation n. 6: 16.002020 eV f = 0.0000 = 1.0770 ------------------------------------------------------------- 1A -> 5A = -0.153489 1A -> 6A = 0.665107 1A -> 9A = -0.174975 1B -> 6B = -0.677716 1B -> 8B = -0.111762 1B -> 9B = 0.144807 ------------------------------------------------------------- Excitation n. 7: 16.512743 eV f = 0.3159 = 1.0992 ------------------------------------------------------------- 1A -> 2A = 0.104097 1A -> 3A = -0.118450 1A -> 4A = 0.270237 1A -> 7A = 0.624423 1A -> 10A = -0.105259 1B -> 2B = -0.104097 1B -> 3B = 0.118450 1B -> 4B = 0.270237 1B -> 7B = 0.624423 1B -> 10B = 0.105259 ------------------------------------------------------------- Excitation n. 8: 16.627377 eV f = 0.7286 = 0.9371 ------------------------------------------------------------- 1A -> 5A = 0.654646 1A -> 6A = 0.159625 1A -> 8A = -0.203060 1B -> 5B = 0.669959 1B -> 8B = -0.167076 1B -> 9B = -0.132277 ------------------------------------------------------------- Excitation n. 9: 16.627377 eV f = 0.7286 = 0.9371 ------------------------------------------------------------- 1A -> 5A = -0.159625 1A -> 6A = 0.654646 1A -> 9A = -0.203060 1B -> 6B = 0.669959 1B -> 8B = 0.132277 1B -> 9B = -0.167076 ------------------------------------------------------------- Excitation n. 10: 16.941381 eV f = 0.0000 = 0.9263 ------------------------------------------------------------- 1A -> 4A = -0.669454 1A -> 7A = -0.206849 1B -> 4B = 0.669454 1B -> 7B = 0.206849 ------------------------------------------------------------- Excitation n. 11: 17.116855 eV f = 0.0546 = 0.8421 ------------------------------------------------------------- 1A -> 4A = -0.647322 1A -> 7A = 0.273041 1B -> 4B = -0.647322 1B -> 7B = 0.273041 ------------------------------------------------------------- Excitation n. 12: 17.383207 eV f = 0.0000 = 0.7943 ------------------------------------------------------------- 1A -> 4A = -0.211258 1A -> 7A = 0.658414 1A -> 10A = -0.132012 1B -> 4B = 0.211258 1B -> 7B = -0.658414 1B -> 10B = -0.132012 ------------------------------------------------------------- Excitation n. 13: 22.346533 eV f = 0.0043 = 1.0623 ------------------------------------------------------------- 1A -> 5A = 0.208001 1A -> 8A = 0.643887 1A -> 9A = 0.198463 1B -> 5B = 0.212180 1B -> 8B = 0.532083 1B -> 9B = 0.413359 ------------------------------------------------------------- Excitation n. 14: 22.346533 eV f = 0.0043 = 1.0623 ------------------------------------------------------------- 1A -> 6A = 0.208001 1A -> 8A = -0.198463 1A -> 9A = 0.643887 1B -> 6B = 0.212180 1B -> 8B = -0.413359 1B -> 9B = 0.532083 ------------------------------------------------------------- Excitation n. 15: 22.459315 eV f = 0.0000 = 0.9234 ------------------------------------------------------------- 1A -> 5A = -0.119910 1A -> 6A = 0.138633 1A -> 8A = -0.481160 1A -> 9A = 0.484324 1B -> 6B = -0.171107 1B -> 8B = 0.621353 1B -> 9B = -0.282851 ------------------------------------------------------------- Excitation n. 16: 22.459315 eV f = 0.0000 = 0.9234 ------------------------------------------------------------- 1A -> 5A = -0.138633 1A -> 6A = -0.119910 1A -> 8A = -0.484324 1A -> 9A = -0.481160 1B -> 5B = 0.171107 1B -> 8B = 0.282851 1B -> 9B = 0.621353 ------------------------------------------------------------- Excitation n. 17: 26.397555 eV f = 0.0000 = 1.1419 ------------------------------------------------------------- 1A -> 7A = -0.127882 1A -> 10A = -0.690593 1B -> 7B = 0.127882 1B -> 10B = -0.690593 ------------------------------------------------------------- Excitation n. 18: 26.599447 eV f = 0.0450 = 0.8540 ------------------------------------------------------------- 1A -> 7A = 0.126897 1A -> 10A = 0.691365 1B -> 7B = 0.126897 1B -> 10B = -0.691365 ------------------------------------------------------------- Excitation n. 19: 34.002798 eV f = 0.0003 = 1.0561 ------------------------------------------------------------- 1A -> 11A = -0.689121 1A -> 12A = -0.141925 1B -> 11B = -0.689121 1B -> 12B = -0.141925 ------------------------------------------------------------- Excitation n. 20: 34.102861 eV f = 0.0000 = 0.9550 ------------------------------------------------------------- 1A -> 11A = 0.683859 1A -> 12A = 0.166414 1B -> 11B = -0.683859 1B -> 12B = -0.166414 Thomas-Reiche-Kuhn sum rule = 2.115950 ------------------------------------------------------------------------------- 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 = -1.0010074239 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.521 seconds Total CPU time for QuAcK = 19.434 seconds