210 significant shell pairs computed in 0.000095 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.564526 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 5.1022605387 ------------------ Nuclear repulsion energy = 0.1959915595 ------------------ 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 = 1.106 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9878297344 | -0.6295037702 | 1.000000 | | 2 | -0.9971310152 | -0.6294086554 | 0.020547 | | 3 | -0.9982512555 | -0.6290058324 | 0.008207 | | 4 | -0.9984031476 | -0.6288322329 | 0.003241 | | 5 | -0.9984248136 | -0.6287650038 | 0.001274 | | 6 | -0.9984279794 | -0.6287390384 | 0.000500 | | 7 | -0.9984284489 | -0.6287289384 | 0.000197 | | 8 | -0.9984285194 | -0.6287249915 | 0.000077 | | 9 | -0.9984285301 | -0.6287234460 | 0.000031 | | 10 | -0.9984285318 | -0.6287228404 | 0.000012 | | 11 | -0.9984285320 | -0.6287226031 | 0.000005 | | 12 | -0.9984285320 | -0.6287225101 | 0.000002 | | 13 | -0.9984285321 | -0.6287224737 | 0.000001 | | 14 | -0.9984285321 | -0.6287224594 | 0.000000 | | 15 | -0.9984285321 | -0.6287224538 | 0.000000 | | 16 | -0.9984285321 | -0.6287224516 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.3882617566 au One-electron a energy: -1.3882617566 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.0098161110 au Kinetic a energy: 1.0098161110 au Kinetic b energy: 0.0000000000 au Potential energy: -2.3980778677 au Potential a energy: -2.3980778677 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.1938416651 au Two-electron aa energy: 0.1938416651 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.8225641167 au Hartree aa energy: 0.8225641167 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6287224516 au Exchange a energy: -0.6287224516 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.1944200916 au Nuclear repulsion: 0.1959915595 au UHF energy: -0.9984285321 au ------------------------------------------------- UHF HOMO a energy: -13.066774 eV UHF LUMO a energy: 6.611731 eV UHF HOMOa-LUMOa gap: 19.678505 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: 0.674217 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 0.69662169 -0.73624911 0.03350564 -0.08580957 -0.13893600 2 -0.00430495 0.00273456 0.18012307 -0.17817386 -0.06123363 3 -0.00448861 0.00302901 -1.86829708 1.92215935 0.31132685 4 -0.01387195 -0.01072847 1.29272532 -1.70632364 -0.10939729 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 0.00025310 -0.00021449 -0.03707053 0.01774418 0.42842067 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 0.00004646 0.00192863 0.14095046 -0.05486779 -1.54759915 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 0.00288606 0.00257648 -0.08216777 0.03439483 0.93831929 14 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-0.24289338 0.00000000 0.00000000 0.00000000 0.00000000 42 0.00000000 -1.07241485 -1.00626120 -0.04273174 -0.03368737 43 -6.30950090 0.00000000 0.00000000 0.00000000 0.00000000 44 1.58932583 0.00000000 0.00000000 0.00000000 0.00000000 45 0.00000000 6.64932505 6.44550718 0.16600216 0.13351739 46 0.48309921 0.00000000 0.00000000 0.00000000 0.00000000 47 -0.12168982 0.00000000 0.00000000 0.00000000 0.00000000 48 0.00000000 -0.60669261 -0.46383211 0.00834466 0.00243760 49 0.00000000 -0.10956451 0.10014693 -3.52644582 3.50585526 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.01443496 0.00000000 0.00000000 0.00000000 0.00000000 52 0.00000000 -0.10956451 0.10014693 -3.52644582 3.50585526 53 -0.00363608 0.00000000 0.00000000 0.00000000 0.00000000 54 0.00000000 -0.19238473 0.15200706 -3.48668660 3.54900460 55 0.00000000 0.17497275 -0.12889877 -3.22875427 3.36171533 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 -0.01248626 0.00000000 0.00000000 0.00000000 0.00000000 58 0.00000000 0.17497275 -0.12889877 -3.22875427 3.36171533 59 0.00314522 0.00000000 0.00000000 0.00000000 0.00000000 60 0.00000000 0.25392597 -0.18113457 -3.29818179 3.28865755 61 3.52264712 0.00000000 0.00000000 0.00000000 0.00000000 62 -0.39682779 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 -1.62645158 -1.61597697 -0.05019835 -0.04380234 64 1.57537568 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 1.57973899 0.00000000 0.00000000 0.00000000 0.00000000 67 -0.88733390 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 -1.62645158 -1.61597697 -0.05019835 -0.04380234 69 -0.39792688 0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000000 -3.66295775 -3.58668428 -0.07981576 -0.06282980 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.52038332 2 -0.48019510 3 0.24297662 4 0.25925664 5 0.39514428 6 0.44729592 7 0.44729592 8 0.51050360 9 0.51050360 10 0.68066541 11 1.07723874 12 1.16912092 13 1.79204553 14 1.79204553 15 1.83587583 16 1.84883981 17 1.85443365 18 1.85443365 19 2.05801880 20 2.05801880 21 2.05868221 22 2.06732626 23 2.06732626 24 2.06969147 25 2.06969147 26 2.09415295 27 2.09415295 28 2.33761089 29 3.05252570 30 3.09638698 31 4.41260677 32 4.41260677 33 4.45826015 34 4.45826015 35 4.51493142 36 4.53020356 37 6.05581156 38 6.05581156 39 6.05584119 40 6.05584119 41 6.05595931 42 6.05595931 43 6.05596008 44 6.05596008 45 6.05604638 46 6.05604638 47 6.05647212 48 6.05647212 49 6.06122932 50 6.07112072 51 8.09570183 52 8.11287071 53 8.11287071 54 8.12152271 55 8.12152271 56 8.12294912 57 8.12294912 58 8.13433049 59 8.13433049 60 8.22966182 61 9.63350948 62 9.66140339 63 9.69398177 64 9.69398177 65 9.71362894 66 9.71362894 67 9.74502558 68 9.76240078 69 22.46853534 70 22.57563078 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 0.02477703 2 0.08105476 3 0.35464616 4 0.36285566 5 0.47208986 6 0.51284987 7 0.51284987 8 0.57830566 9 0.57830566 10 0.74730137 11 1.17634813 12 1.26311572 13 1.86258249 14 1.86258249 15 1.90526018 16 1.90942677 17 1.92178636 18 1.92178636 19 2.10358573 20 2.10358573 21 2.10763653 22 2.11233667 23 2.11233667 24 2.11465875 25 2.11465875 26 2.13947350 27 2.13947350 28 2.38523301 29 3.12940473 30 3.17042445 31 4.46151144 32 4.46151144 33 4.50628390 34 4.50628390 35 4.56184369 36 4.57749365 37 6.08769154 38 6.08769154 39 6.08771254 40 6.08771254 41 6.08784040 42 6.08784040 43 6.08784104 44 6.08784104 45 6.08795078 46 6.08795078 47 6.08832392 48 6.08832392 49 6.09315191 50 6.10288778 51 8.14043767 52 8.15740671 53 8.15740671 54 8.16596069 55 8.16596069 56 8.16736987 57 8.16736987 58 8.17865181 59 8.17865181 60 8.27339953 61 9.69498638 62 9.72220061 63 9.73741525 64 9.73741525 65 9.75682794 66 9.75682794 67 9.78906937 68 9.80602892 69 22.48069088 70 22.58785292 Total CPU time for UHF = 1.334 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 14.883 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 | 0.741677 | 20.182064 | | 2 | 0.750040 | 20.409615 | | 3 | 0.800326 | 21.777991 | | 4 | 0.806911 | 21.957175 | | 5 | 0.902237 | 24.551122 | | 6 | 0.948091 | 25.798877 | | 7 | 0.948091 | 25.798877 | | 8 | 0.952431 | 25.916960 | | 9 | 0.977727 | 26.605318 | | 10 | 0.977727 | 26.605318 | | 11 | 1.050845 | 28.594935 | | 12 | 1.050845 | 28.594935 | | 13 | 1.067851 | 29.057716 | | 14 | 1.067851 | 29.057716 | | 15 | 1.200520 | 32.667818 | | 16 | 1.231877 | 33.521079 | | 17 | 1.589035 | 43.239847 | | 18 | 1.615954 | 43.972347 | | 19 | 1.709318 | 46.512906 | | 20 | 1.736492 | 47.252366 | ------------------------------------------------------------- *** 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| -14.160351 0.674217| 0.056826 -0.773042| 0.963517 0.982099| -14.105599 -0.084987| | 2| -13.066774 2.205612| 0.009837 -0.827016| 0.964267 0.980606| -13.057289 1.394636| | 3| 6.611731 9.650414| -0.166053 -0.923537| 0.993715 0.971675| 6.446721 8.753036| | 4| 7.054732 9.873805| -0.135860 -0.984518| 0.994893 0.969571| 6.919566 8.919245| | 5| 10.752424 12.846219| -0.325537 -0.683864| 0.988986 0.975241| 10.430472 12.179287| | 6| 12.171542 13.955356| -0.287848 -0.561474| 0.990585 0.979579| 11.886404 13.405347| | 7| 12.171542 13.955356| -0.287848 -0.561474| 0.990585 0.979579| 11.886404 13.405347| | 8| 13.891510 15.736499| -0.323603 -0.624593| 0.989469 0.975688| 13.571316 15.127091| | 9| 13.891510 15.736499| -0.323603 -0.624593| 0.989469 0.975688| 13.571316 15.127091| | 10| 18.521849 20.335106| -0.435735 -0.811786| 0.984535 0.944956| 18.092853 19.568003| | 11| 29.313159 32.010063| 0.476112 3.801559| 0.252719 0.054346| 29.433482 32.216663| | 12| 31.813401 34.371130| -0.653827 -0.623080| 0.798314 0.307604| 31.291442 34.179467| | 13| 48.764043 50.683451| -0.764321 -0.944660| 0.921930 0.911844| 48.059393 49.822069| | 14| 48.764043 50.683451| -0.764321 -0.944660| 0.921930 0.911844| 48.059393 49.822069| | 15| 49.956726 51.844770| -0.791846 -0.927167| 0.711678 0.831304| 49.393187 51.074013| | 16| 50.309494 51.958149| -1.064532 -1.185973| 0.657886 0.651141| 49.609153 51.185914| | 17| 50.461710 52.294471| -0.902032 -1.096530| 0.936838 0.921458| 49.616652 51.284064| | 18| 50.461710 52.294471| -0.902032 -1.096530| 0.936838 0.921458| 49.616652 51.284064| | 19| 56.001544 57.241483| -0.593620 -0.637929| 0.753867 0.905511| 55.554034 56.663832| | 20| 56.001544 57.241483| -0.593620 -0.637929| 0.753867 0.905511| 55.554034 56.663832| | 21| 56.019596 57.351711| -0.518576 -0.556194| 0.816247 0.533755| 55.596310 57.054840| | 22| 56.254813 57.479609| -0.571719 -0.672025| 0.954884 0.950055| 55.708888 56.841148| | 23| 56.254813 57.479609| -0.571719 -0.672025| 0.954884 0.950055| 55.708888 56.841148| | 24| 56.319173 57.542796| -0.566435 -0.666205| 0.954143 0.949227| 55.778714 56.910416| | 25| 56.319173 57.542796| -0.566435 -0.666205| 0.954143 0.949227| 55.778714 56.910416| | 26| 56.984804 58.218039| -0.563027 -0.661892| 0.929298 0.926265| 56.461585 57.604952| | 27| 56.984804 58.218039| -0.563027 -0.661892| 0.929298 0.926265| 56.461585 57.604952| | 28| 63.609632 64.905496| -1.360383 -1.291811| 0.672158 0.555590| 62.695239 64.187779| | 29| 83.063455 85.155440| 1.133449 0.430744| 0.190894 0.172154| 83.279823 85.229594| | 30| 84.256981 86.271644| 0.511121 0.054878| 0.429831 0.463660| 84.476677 86.297088| | 31| 120.073146 121.403910| -0.640664 -0.758710| 0.789325 0.788150| 119.567454 120.805933| | 32| 120.073146 121.403910| -0.640664 -0.758710| 0.789325 0.788150| 119.567454 120.805933| | 33| 121.315438 122.622231| -0.788111 -0.789427| 0.702727 0.820308| 120.761611 121.974657| | 34| 121.315438 122.622231| -0.788111 -0.789427| 0.702727 0.820308| 120.761611 121.974657| | 35| 122.857542 124.134090| -0.544480 -0.567347| 0.893301 0.851497| 122.371157 123.650995| | 36| 123.273118 124.559947| -0.582773 -0.629090| 0.917703 0.895428| 122.738305 123.996642| | 37| 164.787026 165.654524| -0.770149 -0.808781| 0.959717 0.957556| 164.047901 164.880071| | 38| 164.787026 165.654524| -0.770149 -0.808781| 0.959717 0.957556| 164.047901 164.880071| | 39| 164.787832 165.655096| -0.770395 -0.809006| 0.959716 0.957559| 164.048472 164.880425| | 40| 164.787832 165.655096| -0.770395 -0.809006| 0.959716 0.957559| 164.048472 164.880425| | 41| 164.791046 165.658575| -0.771272 -0.810111| 0.960020 0.957870| 164.050610 164.882595| | 42| 164.791046 165.658575| -0.771272 -0.810111| 0.960020 0.957870| 164.050610 164.882595| | 43| 164.791068 165.658593| -0.771266 -0.810104| 0.960019 0.957869| 164.050637 164.882619| | 44| 164.791068 165.658593| -0.771266 -0.810104| 0.960019 0.957869| 164.050637 164.882619| | 45| 164.793416 165.661579| -0.762053 -0.803165| 0.918373 0.937552| 164.093567 164.908570| | 46| 164.793416 165.661579| -0.762053 -0.803165| 0.918373 0.937552| 164.093567 164.908570| | 47| 164.805001 165.671732| -0.761739 -0.799242| 0.957927 0.956226| 164.075311 164.907476| | 48| 164.805001 165.671732| -0.761739 -0.799242| 0.957927 0.956226| 164.075311 164.907476| | 49| 164.934451 165.803109| -0.754449 -0.787663| 0.950239 0.950465| 164.217544 165.054463| | 50| 165.203609 166.068035| -0.768422 -0.802648| 0.952464 0.951102| 164.471715 165.304635| | 51| 220.295268 221.512592| -1.994421 -2.079553| 0.867093 0.863145| 218.565920 219.717636| | 52| 220.762457 221.974343| -2.135918 -2.231336| 0.850232 0.855206| 218.946430 220.066091| | 53| 220.762457 221.974343| -2.135918 -2.231336| 0.850232 0.855206| 218.946430 220.066091| | 54| 220.997890 222.207109| -2.218130 -2.313552| 0.867494 0.860703| 219.073674 220.215827| | 55| 220.997890 222.207109| -2.218130 -2.313552| 0.867494 0.860703| 219.073674 220.215827| | 56| 221.036704 222.245454| -2.223317 -2.318969| 0.866844 0.860006| 219.109437 220.251127| | 57| 221.036704 222.245454| -2.223317 -2.318969| 0.866844 0.860006| 219.109437 220.251127| | 58| 221.346407 222.552451| -2.205861 -2.300585| 0.862316 0.854077| 219.444258 220.587575| | 59| 221.346407 222.552451| -2.205861 -2.300585| 0.862316 0.854077| 219.444258 220.587575| | 60| 223.940505 225.130668| -2.498079 -2.603440| 0.777598 0.746349| 221.998004 223.187594| | 61| 262.141145 263.814017| -2.468218 -2.669426| 0.680433 0.783148| 260.461689 261.723462| | 62| 262.900177 264.554554| -2.835068 -3.158270| 0.690244 0.405653| 260.943288 263.273391| | 63| 263.786680 264.968565| -1.690235 -1.749498| 0.910974 0.906172| 262.246919 263.383220| | 64| 263.786680 264.968565| -1.690235 -1.749498| 0.910974 0.906172| 262.246919 263.383220| | 65| 264.321307 265.496811| -1.706202 -1.761499| 0.856123 0.838355| 262.860587 264.020050| | 66| 264.321307 265.496811| -1.706202 -1.761499| 0.856123 0.838355| 262.860587 264.020050| | 67| 265.175653 266.374145| -1.742268 -1.861179| 0.886643 0.893341| 263.630884 264.711479| | 68| 265.648456 266.835638| -1.790196 -1.890411| 0.882862 0.859046| 264.067961 265.211689| | 69| 611.399988 611.730757| -0.953545 -0.957294| 0.967369 0.967122| 610.477558 610.804938| | 70| 614.314204 614.646785| -1.065035 -1.069728| 0.959392 0.959051| 613.292418 613.620862| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -0.084987 eV UG0W0 HOMO-LUMO gap : -0.084987 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.026891 au RPA@UG0W0 correlation energy: -0.028463 au GM@UG0W0 total energy : -1.052911 au GM@UG0W0 correlation energy: -0.054482 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.019861 | 0.540435 | | 2 | 0.024279 | 0.660663 | | 3 | 0.327610 | 8.914733 | | 4 | 0.333237 | 9.067831 | | 5 | 0.456328 | 12.417313 | | 6 | 0.458266 | 12.470052 | | 7 | 0.583663 | 15.882289 | | 8 | 0.589307 | 16.035869 | | 9 | 0.589307 | 16.035869 | | 10 | 0.597984 | 16.271981 | | 11 | 0.597984 | 16.271981 | | 12 | 0.610077 | 16.601031 | | 13 | 0.651404 | 17.725601 | | 14 | 0.653879 | 17.792965 | | 15 | 0.836952 | 22.774624 | | 16 | 0.836952 | 22.774624 | | 17 | 0.847205 | 23.053614 | | 18 | 0.847205 | 23.053614 | | 19 | 0.921635 | 25.078957 | | 20 | 0.953382 | 25.942850 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 0.540435 eV f = 0.0000 = 0.0043 ------------------------------------------------------------- 1A -> 2B = -0.549085 1A -> 4B = -0.261060 2A -> 1B = 0.735378 2A -> 3B = -0.279813 ------------------------------------------------------------- Excitation n. 2: 0.660663 eV f = 0.0000 = 1.9966 ------------------------------------------------------------- 1A -> 1B = -0.656486 1A -> 3B = 0.262731 2A -> 2B = 0.636855 2A -> 4B = 0.289107 ------------------------------------------------------------- Excitation n. 3: 8.914733 eV f = 0.0000 = 0.2028 ------------------------------------------------------------- 1A -> 1B = -0.713157 1A -> 5B = -0.159783 2A -> 2B = -0.675093 ------------------------------------------------------------- Excitation n. 4: 9.067831 eV f = 0.0000 = 0.2277 ------------------------------------------------------------- 1A -> 2B = 0.709902 1A -> 4B = 0.170386 2A -> 1B = 0.651145 2A -> 3B = 0.106872 2A -> 5B = 0.170724 ------------------------------------------------------------- Excitation n. 5: 12.417313 eV f = 0.0000 = 1.0024 ------------------------------------------------------------- 1A -> 1B = 0.231167 1A -> 3B = 0.589403 2A -> 2B = -0.328896 2A -> 4B = 0.684636 ------------------------------------------------------------- Excitation n. 6: 12.470052 eV f = 0.0000 = 0.9727 ------------------------------------------------------------- 1A -> 2B = -0.387684 1A -> 4B = 0.534968 2A -> 1B = 0.179229 2A -> 3B = 0.711943 ------------------------------------------------------------- Excitation n. 7: 15.882289 eV f = 0.0000 = 0.9293 ------------------------------------------------------------- 1A -> 2B = -0.182593 1A -> 10B = -0.297551 2A -> 5B = 0.923589 ------------------------------------------------------------- Excitation n. 8: 16.035869 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.324517 1A -> 9B = -0.447809 2A -> 6B = -0.324980 2A -> 7B = 0.763824 ------------------------------------------------------------- Excitation n. 9: 16.035869 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.447809 1A -> 9B = 0.324517 2A -> 6B = -0.763824 2A -> 7B = -0.324980 ------------------------------------------------------------- Excitation n. 10: 16.271981 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.192926 1A -> 7B = -0.712150 2A -> 8B = 0.315432 2A -> 9B = 0.592244 ------------------------------------------------------------- Excitation n. 11: 16.271981 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.712150 1A -> 7B = 0.192926 2A -> 8B = 0.592244 2A -> 9B = -0.315432 ------------------------------------------------------------- Excitation n. 12: 16.601031 eV f = 0.0000 = 0.9321 ------------------------------------------------------------- 1A -> 3B = 0.120836 1A -> 5B = 0.904691 2A -> 2B = -0.162696 2A -> 10B = -0.354071 ------------------------------------------------------------- Excitation n. 13: 17.725601 eV f = 0.0000 = 0.8837 ------------------------------------------------------------- 1A -> 3B = 0.746974 1A -> 5B = -0.141466 2A -> 4B = -0.644127 ------------------------------------------------------------- Excitation n. 14: 17.792965 eV f = 0.0000 = 0.8848 ------------------------------------------------------------- 1A -> 2B = -0.101193 1A -> 4B = 0.767102 2A -> 3B = -0.618761 2A -> 5B = 0.128206 ------------------------------------------------------------- Excitation n. 15: 22.774624 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.650612 1A -> 7B = -0.173896 2A -> 8B = 0.653373 2A -> 9B = -0.345159 ------------------------------------------------------------- Excitation n. 16: 22.774624 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.173896 1A -> 7B = 0.650612 2A -> 8B = 0.345159 2A -> 9B = 0.653373 ------------------------------------------------------------- Excitation n. 17: 23.053614 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.830626 2A -> 6B = -0.544447 2A -> 7B = 0.111503 ------------------------------------------------------------- Excitation n. 18: 23.053614 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 9B = 0.830626 2A -> 6B = 0.111503 2A -> 7B = 0.544447 ------------------------------------------------------------- Excitation n. 19: 25.078957 eV f = 0.0000 = 0.9950 ------------------------------------------------------------- 1A -> 5B = -0.354984 2A -> 10B = -0.926534 ------------------------------------------------------------- Excitation n. 20: 25.942850 eV f = 0.0000 = 0.9952 ------------------------------------------------------------- 1A -> 10B = -0.945698 2A -> 5B = -0.296217 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 = -0.9984285321 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.469 seconds Total CPU time for QuAcK = 17.793 seconds