210 significant shell pairs computed in 0.000096 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.325448 seconds ****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 2 ---------------------- ---------------------- Number of spin-up electron 2 Number of spin-down electron 0 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 5.5746920701 ------------------ Nuclear repulsion energy = 0.1793821053 ------------------ 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 = 1.064 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9900997113 | -0.6256542687 | 1.000000 | | 2 | -0.9980926491 | -0.6270210872 | 0.017987 | | 3 | -0.9990380301 | -0.6270922613 | 0.007295 | | 4 | -0.9991676885 | -0.6270971958 | 0.002916 | | 5 | -0.9991865549 | -0.6270992539 | 0.001157 | | 6 | -0.9991893680 | -0.6271004017 | 0.000458 | | 7 | -0.9991897928 | -0.6271009370 | 0.000181 | | 8 | -0.9991898575 | -0.6271011632 | 0.000072 | | 9 | -0.9991898674 | -0.6271012545 | 0.000028 | | 10 | -0.9991898689 | -0.6271012906 | 0.000011 | | 11 | -0.9991898692 | -0.6271013047 | 0.000005 | | 12 | -0.9991898692 | -0.6271013102 | 0.000002 | | 13 | -0.9991898692 | -0.6271013123 | 0.000001 | | 14 | -0.9991898692 | -0.6271013131 | 0.000000 | | 15 | -0.9991898692 | -0.6271013134 | 0.000000 | | 16 | -0.9991898692 | -0.6271013136 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.3568792421 au One-electron a energy: -1.3568792421 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.0052791270 au Kinetic a energy: 1.0052791270 au Kinetic b energy: 0.0000000000 au Potential energy: -2.3621583692 au Potential a energy: -2.3621583692 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.1783072676 au Two-electron aa energy: 0.1783072676 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.8054085812 au Hartree aa energy: 0.8054085812 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6271013136 au Exchange a energy: -0.6271013136 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.1785719745 au Nuclear repulsion: 0.1793821053 au UHF energy: -0.9991898692 au ------------------------------------------------- UHF HOMO a energy: -13.236051 eV UHF LUMO a energy: 6.502211 eV UHF HOMOa-LUMOa gap: 19.738262 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: 0.737922 eV UHF HOMOb-LUMOb gap : 0.000000 eV ------------------------------------------------- S (exact) : 3.000000 S : 3.000000 (exact) : 2.000000 : 2.000000 ------------------------------------------------- Dipole moment (Debye) X Y Z Tot. 0.000000 0.000000 -0.000001 0.000001 ------------------------------------------------- ----------------------------------------- UHF spin-up orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.70041028 -0.73084432 -0.01975781 0.08168869 0.15331959 2 -0.00396572 0.00293048 -0.16270542 0.18240409 0.07046193 3 -0.00514882 0.00419404 1.78712616 -1.92709125 -0.52831354 4 -0.00905760 -0.00559289 -1.27334919 1.65131236 0.22878183 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 0.00046509 0.00010680 0.01535732 -0.02536463 -0.50087758 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 -0.00105360 0.00032945 -0.06123966 0.08442331 1.81293590 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 0.00211003 0.00192680 0.01218494 -0.06608449 -1.01084662 14 0.00052565 -0.00047348 -0.01602918 0.01795581 0.00270362 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 0.00052565 -0.00047348 -0.01602918 0.01795581 0.00270362 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 0.00042659 -0.00054173 -0.01883991 0.01497416 0.00917625 20 0.00020568 -0.00090110 -0.19680104 0.19483940 0.07745989 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23 0.00020568 -0.00090110 -0.19680104 0.19483940 0.07745989 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25 0.00087554 -0.00033090 -0.18574233 0.20615450 0.04720735 26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 28 0.00020552 -0.00003587 0.00993051 -0.01672475 -0.32483009 29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 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0.00000000 0.07153858 0.00200122 3.20958643 -3.35421260 59 0.00121217 0.00000000 0.00000000 0.00000000 0.00000000 60 0.00000000 0.03676850 -0.06735457 3.24337135 -3.32451060 61 -3.55810643 0.00000000 0.00000000 0.00000000 0.00000000 62 -0.30710753 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 -1.59251859 1.71956543 -0.02884840 0.00193532 64 -1.59123357 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -1.59299139 0.00000000 0.00000000 0.00000000 0.00000000 67 -0.68671330 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 -1.59251859 1.71956543 -0.02884840 0.00193532 69 -0.30744678 0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000000 -3.54943485 3.86439130 -0.08001591 -0.01151020 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.51384881 2 -0.48641589 3 0.23895185 4 0.26040273 5 0.39695859 6 0.45807149 7 0.45807149 8 0.49885608 9 0.49885608 10 0.63799586 11 1.09096496 12 1.15612007 13 1.77647499 14 1.79909766 15 1.79909766 16 1.85176103 17 1.85176103 18 1.90518167 19 2.06524977 20 2.06524977 21 2.06814601 22 2.06814601 23 2.06868961 24 2.06868961 25 2.07029930 26 2.07535477 27 2.07535477 28 2.21379330 29 3.02705046 30 3.09899632 31 4.41029115 32 4.41029115 33 4.44649590 34 4.45561966 35 4.45561966 36 4.55722286 37 6.05555036 38 6.05555036 39 6.05555395 40 6.05555395 41 6.05556685 42 6.05556685 43 6.05561022 44 6.05561022 45 6.05561612 46 6.05561612 47 6.05561618 48 6.05561618 49 6.05702262 50 6.05925408 51 8.11367657 52 8.11916573 53 8.11916573 54 8.12155008 55 8.12155008 56 8.12185339 57 8.12185339 58 8.12473128 59 8.12473128 60 8.15802098 61 9.62019736 62 9.66823394 63 9.69141793 64 9.69141793 65 9.71245892 66 9.71245892 67 9.71869456 68 9.75451038 69 22.25746893 70 22.65900365 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 0.02711814 2 0.07490297 3 0.35978754 4 0.36145372 5 0.46405448 6 0.52364360 7 0.52364360 8 0.56627746 9 0.56627746 10 0.70657071 11 1.18680617 12 1.25216595 13 1.84816727 14 1.86912655 15 1.86912655 16 1.91981196 17 1.91981196 18 1.96368488 19 2.11038484 20 2.11038484 21 2.11305800 22 2.11305800 23 2.11358363 24 2.11358363 25 2.11697418 26 2.12028647 27 2.12028647 28 2.26304323 29 3.10420661 30 3.17351369 31 4.45905104 32 4.45905104 33 4.49501482 34 4.50356941 35 4.50356941 36 4.60323352 37 6.08735145 38 6.08735145 39 6.08735234 40 6.08735234 41 6.08737566 42 6.08737566 43 6.08740095 44 6.08740095 45 6.08742038 46 6.08742038 47 6.08742044 48 6.08742044 49 6.08883618 50 6.09101343 51 8.15810707 52 8.16350580 53 8.16350580 54 8.16585523 55 8.16585523 56 8.16615334 57 8.16615334 58 8.16899810 59 8.16899810 60 8.20206057 61 9.68250684 62 9.73005053 63 9.73473691 64 9.73473691 65 9.75553917 66 9.75553917 67 9.76182167 68 9.79707766 69 22.26953008 70 22.67118360 Total CPU time for UHF = 1.286 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 14.842 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 | 0.744214 | 20.251106 | | 2 | 0.752391 | 20.473614 | | 3 | 0.795352 | 21.642620 | | 4 | 0.803243 | 21.857351 | | 5 | 0.906967 | 24.679842 | | 6 | 0.943402 | 25.671264 | | 7 | 0.962613 | 26.194021 | | 8 | 0.962613 | 26.194021 | | 9 | 0.978090 | 26.615195 | | 10 | 0.978090 | 26.615195 | | 11 | 1.047670 | 28.508563 | | 12 | 1.047670 | 28.508563 | | 13 | 1.053471 | 28.666393 | | 14 | 1.053471 | 28.666393 | | 15 | 1.164961 | 31.700206 | | 16 | 1.184580 | 32.234064 | | 17 | 1.603533 | 43.634357 | | 18 | 1.618984 | 44.054806 | | 19 | 1.706294 | 46.430629 | | 20 | 1.721672 | 46.849072 | ------------------------------------------------------------- *** 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| -13.982538 0.737922| 0.040184 -0.744169| 0.964087 0.982777| -13.943798 0.006570| | 2| -13.236051 2.038214| 0.010419 -0.832745| 0.964229 0.980504| -13.226004 1.221703| | 3| 6.502211 9.790318| -0.174045 -1.009416| 0.993371 0.969012| 6.329319 8.812182| | 4| 7.085919 9.835657| -0.135663 -0.950115| 0.994912 0.970548| 6.950946 8.913525| | 5| 10.801793 12.627566| -0.278159 -0.572841| 0.990602 0.978861| 10.526249 12.066833| | 6| 12.464760 14.249068| -0.283388 -0.558434| 0.990765 0.979478| 12.183990 13.702095| | 7| 12.464760 14.249068| -0.283388 -0.558434| 0.990765 0.979478| 12.183990 13.702095| | 8| 13.574565 15.409195| -0.310604 -0.605617| 0.989895 0.976785| 13.267100 14.817638| | 9| 13.574565 15.409195| -0.310604 -0.605617| 0.989895 0.976785| 13.267100 14.817638| | 10| 17.360752 19.226768| -0.412548 -0.778711| 0.985743 0.955523| 16.954086 18.482691| | 11| 29.686669 32.294641| -0.074230 1.475672| 0.547875 0.203572| 29.646000 32.595046| | 12| 31.459629 34.073171| -0.610256 -0.670785| 0.841507 0.605815| 30.946095 33.666799| | 13| 48.340347 50.291193| -0.796190 -0.918698| 0.868343 0.835070| 47.648981 49.524016| | 14| 48.955941 50.861524| -0.804753 -0.986593| 0.945363 0.929637| 48.195157 49.944350| | 15| 48.955941 50.861524| -0.804753 -0.986593| 0.945363 0.929637| 48.195157 49.944350| | 16| 50.388984 52.240744| -0.906559 -1.111307| 0.943086 0.927946| 49.534021 51.209511| | 17| 50.388984 52.240744| -0.906559 -1.111307| 0.943086 0.927946| 49.534021 51.209511| | 18| 51.842634 53.434587| -0.697511 -0.824985| 0.716433 0.839805| 51.342914 52.741761| | 19| 56.198309 57.426496| -0.570817 -0.645205| 0.886345 0.927839| 55.692368 56.827850| | 20| 56.198309 57.426496| -0.570817 -0.645205| 0.886345 0.927839| 55.692368 56.827850| | 21| 56.277119 57.499237| -0.567842 -0.668099| 0.955342 0.950556| 55.734636 56.864171| | 22| 56.277119 57.499237| -0.567842 -0.668099| 0.955342 0.950556| 55.734636 56.864171| | 23| 56.291911 57.513540| -0.563378 -0.663206| 0.954949 0.950114| 55.753914 56.883419| | 24| 56.291911 57.513540| -0.563378 -0.663206| 0.954949 0.950114| 55.753914 56.883419| | 25| 56.335713 57.605802| -0.559897 -0.775315| 0.788982 0.731280| 55.893965 57.038830| | 26| 56.473280 57.695934| -0.506536 -0.646572| 0.901665 0.853437| 56.016554 57.144126| | 27| 56.473280 57.695934| -0.506536 -0.646572| 0.901665 0.853437| 56.016554 57.144126| | 28| 60.240384 61.580543| -0.920532 -1.092171| 0.871574 0.806359| 59.438072 60.699861| | 29| 82.370239 84.469764| 0.651493 0.383520| 0.440853 0.518429| 82.657451 84.668592| | 30| 84.327985 86.355706| 0.345648 0.128166| 0.538062 0.482164| 84.513965 86.417503| | 31| 120.010135 121.336959| -0.671270 -0.720655| 0.758580 0.865831| 119.500923 120.712994| | 32| 120.010135 121.336959| -0.671270 -0.720655| 0.758580 0.865831| 119.500923 120.712994| | 33| 120.995316 122.315583| -0.540190 -0.558353| 0.882790 0.828070| 120.518442 121.853228| | 34| 121.243586 122.548366| -0.728126 -0.779511| 0.826232 0.828217| 120.641985 121.902761| | 35| 121.243586 122.548366| -0.728126 -0.779511| 0.826232 0.828217| 120.641985 121.902761| | 36| 124.008350 125.260364| -0.693888 -0.749821| 0.918872 0.893733| 123.370756 124.590224| | 37| 164.779918 165.645270| -0.766875 -0.805408| 0.959877 0.957736| 164.043813 164.873901| | 38| 164.779918 165.645270| -0.766875 -0.805408| 0.959877 0.957736| 164.043813 164.873901| | 39| 164.780016 165.645294| -0.766971 -0.805495| 0.959877 0.957738| 164.043818 164.873842| | 40| 164.780016 165.645294| -0.766971 -0.805495| 0.959877 0.957738| 164.043818 164.873842| | 41| 164.780367 165.645929| -0.764118 -0.801384| 0.954367 0.956496| 164.051118 164.879408| | 42| 164.780367 165.645929| -0.764118 -0.801384| 0.954367 0.956496| 164.051118 164.879408| | 43| 164.781547 165.646617| -0.763236 -0.801508| 0.959316 0.957118| 164.049362 164.879479| | 44| 164.781547 165.646617| -0.763236 -0.801508| 0.959316 0.957118| 164.049362 164.879479| | 45| 164.781708 165.647146| -0.768299 -0.806941| 0.960028 0.957893| 164.044120 164.874183| | 46| 164.781708 165.647146| -0.768299 -0.806941| 0.960028 0.957893| 164.044120 164.874183| | 47| 164.781709 165.647148| -0.768298 -0.806940| 0.960028 0.957893| 164.044121 164.874185| | 48| 164.781709 165.647148| -0.768298 -0.806940| 0.960028 0.957893| 164.044121 164.874185| | 49| 164.819981 165.685672| -0.759905 -0.796922| 0.956386 0.956580| 164.093219 164.923352| | 50| 164.880702 165.744918| -0.759503 -0.806664| 0.944032 0.938016| 164.163707 164.988255| | 51| 220.784385 221.993401| -2.101123 -2.215081| 0.813507 0.812149| 219.075107 220.194426| | 52| 220.933753 222.140308| -2.183481 -2.279110| 0.860273 0.859271| 219.055364 220.181934| | 53| 220.933753 222.140308| -2.183481 -2.279110| 0.860273 0.859271| 219.055364 220.181934| | 54| 220.998634 222.204239| -2.228769 -2.324215| 0.866074 0.859194| 219.068355 220.207286| | 55| 220.998634 222.204239| -2.228769 -2.324215| 0.866074 0.859194| 219.068355 220.207286| | 56| 221.006888 222.212351| -2.229794 -2.325278| 0.865927 0.859039| 219.076048 220.214846| | 57| 221.006888 222.212351| -2.229794 -2.325278| 0.865927 0.859039| 219.076048 220.214846| | 58| 221.085199 222.289761| -2.204342 -2.299016| 0.864152 0.855375| 219.180314 220.323240| | 59| 221.085199 222.289761| -2.204342 -2.299016| 0.864152 0.855375| 219.180314 220.323240| | 60| 221.991058 223.189436| -2.289522 -2.379521| 0.820943 0.826386| 220.111491 221.223034| | 61| 261.778904 263.474431| -2.771720 -2.979102| 0.826221 0.716138| 259.488850 261.340984| | 62| 263.086046 264.768161| -2.807595 -2.980039| 0.836053 0.824614| 260.738748 262.310778| | 63| 263.716915 264.895684| -1.686745 -1.752191| 0.926611 0.921781| 262.153958 263.280548| | 64| 263.716915 264.895684| -1.686745 -1.752191| 0.926611 0.921781| 262.153958 263.280548| | 65| 264.289469 265.461742| -1.735686 -1.802180| 0.899873 0.902092| 262.727571 263.836010| | 66| 264.289469 265.461742| -1.735686 -1.802180| 0.899873 0.902092| 262.727571 263.836010| | 67| 264.459149 265.632698| -1.691095 -1.746305| 0.887424 0.888023| 262.958432 264.081938| | 68| 265.433747 266.592062| -1.725365 -1.799145| 0.885261 0.858973| 263.906349 265.046645| | 69| 605.656579 605.984779| -0.844275 -0.847311| 0.972852 0.972641| 604.835224 605.160649| | 70| 616.582895 616.914329| -1.368997 -1.378491| 0.923183 0.921469| 615.319061 615.644092| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: 0.006570 eV UG0W0 HOMO-LUMO gap : 0.006570 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.027572 au RPA@UG0W0 correlation energy: -0.028383 au GM@UG0W0 total energy : -1.053518 au GM@UG0W0 correlation energy: -0.054328 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.021970 | 0.597830 | | 2 | 0.024013 | 0.653432 | | 3 | 0.339078 | 9.226791 | | 4 | 0.341429 | 9.290768 | | 5 | 0.458345 | 12.472200 | | 6 | 0.460480 | 12.530305 | | 7 | 0.578986 | 15.755024 | | 8 | 0.594523 | 16.177805 | | 9 | 0.594609 | 16.180143 | | 10 | 0.594609 | 16.180143 | | 11 | 0.598340 | 16.281651 | | 12 | 0.598340 | 16.281651 | | 13 | 0.670274 | 18.239098 | | 14 | 0.670532 | 18.246108 | | 15 | 0.850767 | 23.150547 | | 16 | 0.850767 | 23.150547 | | 17 | 0.855181 | 23.270665 | | 18 | 0.855181 | 23.270665 | | 19 | 0.903283 | 24.579569 | | 20 | 0.922854 | 25.112132 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 0.597830 eV f = 0.0000 = 0.0037 ------------------------------------------------------------- 1A -> 2B = 0.582663 1A -> 4B = 0.262016 2A -> 1B = 0.705906 2A -> 3B = -0.292346 ------------------------------------------------------------- Excitation n. 2: 0.653432 eV f = 0.0000 = 1.9967 ------------------------------------------------------------- 1A -> 1B = 0.650674 1A -> 3B = -0.278138 2A -> 2B = 0.642393 2A -> 4B = 0.280184 ------------------------------------------------------------- Excitation n. 3: 9.226791 eV f = 0.0000 = 0.2247 ------------------------------------------------------------- 1A -> 1B = 0.727609 1A -> 5B = 0.147034 2A -> 2B = -0.658918 ------------------------------------------------------------- Excitation n. 4: 9.290768 eV f = 0.0000 = 0.2477 ------------------------------------------------------------- 1A -> 2B = 0.681151 1A -> 4B = 0.150539 2A -> 1B = -0.686376 2A -> 3B = -0.137495 2A -> 5B = -0.144455 ------------------------------------------------------------- Excitation n. 5: 12.472200 eV f = 0.0000 = 0.9966 ------------------------------------------------------------- 1A -> 1B = 0.202244 1A -> 3B = 0.603431 2A -> 2B = 0.359083 2A -> 4B = -0.663476 ------------------------------------------------------------- Excitation n. 6: 12.530305 eV f = 0.0000 = 0.9629 ------------------------------------------------------------- 1A -> 2B = 0.410653 1A -> 4B = -0.561542 2A -> 1B = 0.162139 2A -> 3B = 0.680259 ------------------------------------------------------------- Excitation n. 7: 15.755024 eV f = 0.0000 = 0.9121 ------------------------------------------------------------- 1A -> 2B = 0.141693 1A -> 4B = 0.234695 1A -> 10B = -0.351016 2A -> 3B = 0.253996 2A -> 5B = 0.854704 ------------------------------------------------------------- Excitation n. 8: 16.177805 eV f = 0.0000 = 0.9012 ------------------------------------------------------------- 1A -> 3B = -0.322089 1A -> 5B = -0.814560 2A -> 2B = -0.139840 2A -> 4B = -0.234329 2A -> 10B = 0.389144 ------------------------------------------------------------- Excitation n. 9: 16.180143 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.150789 1A -> 9B = 0.591329 2A -> 6B = -0.778677 2A -> 7B = -0.126246 ------------------------------------------------------------- Excitation n. 10: 16.180143 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.591329 1A -> 9B = -0.150789 2A -> 6B = -0.126246 2A -> 7B = 0.778677 ------------------------------------------------------------- Excitation n. 11: 16.281651 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.142131 1A -> 7B = -0.706975 2A -> 8B = -0.673462 2A -> 9B = 0.144961 ------------------------------------------------------------- Excitation n. 12: 16.281651 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.706975 1A -> 7B = -0.142131 2A -> 8B = 0.144961 2A -> 9B = 0.673462 ------------------------------------------------------------- Excitation n. 13: 18.239098 eV f = 0.0000 = 0.8993 ------------------------------------------------------------- 1A -> 3B = 0.660847 1A -> 5B = -0.375703 2A -> 4B = 0.634701 2A -> 10B = 0.108960 ------------------------------------------------------------- Excitation n. 14: 18.246108 eV f = 0.0000 = 0.8935 ------------------------------------------------------------- 1A -> 4B = -0.722951 2A -> 3B = -0.595041 2A -> 5B = 0.332576 ------------------------------------------------------------- Excitation n. 15: 23.150547 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.267512 1A -> 7B = 0.637321 2A -> 8B = -0.499316 2A -> 9B = 0.522224 ------------------------------------------------------------- Excitation n. 16: 23.150547 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.637321 1A -> 7B = 0.267512 2A -> 8B = -0.522224 2A -> 9B = -0.499316 ------------------------------------------------------------- Excitation n. 17: 23.270665 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.211358 1A -> 9B = 0.761237 2A -> 6B = 0.606772 ------------------------------------------------------------- Excitation n. 18: 23.270665 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.761237 1A -> 9B = -0.211358 2A -> 7B = -0.606772 ------------------------------------------------------------- Excitation n. 19: 24.579569 eV f = 0.0000 = 0.9940 ------------------------------------------------------------- 1A -> 5B = 0.405540 2A -> 10B = 0.908130 ------------------------------------------------------------- Excitation n. 20: 25.112132 eV f = 0.0000 = 0.9939 ------------------------------------------------------------- 1A -> 10B = 0.928029 2A -> 5B = 0.355555 Thomas-Reiche-Kuhn sum rule = 0.000000 ------------------------------------------------------------------------------- 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 = -0.9991898692 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.484 seconds Total CPU time for QuAcK = 17.678 seconds