204 significant shell pairs computed in 0.000104 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 2.578563 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 7.4644181956 ------------------ Nuclear repulsion energy = 0.1339689141 ------------------ 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 = 0.776 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9936989587 | -0.6217515179 | 1.000000 | | 2 | -0.9992444735 | -0.6246882813 | 0.009622 | | 3 | -0.9997785084 | -0.6250194268 | 0.003901 | | 4 | -0.9998489878 | -0.6251080842 | 0.001557 | | 5 | -0.9998593402 | -0.6251408330 | 0.000616 | | 6 | -0.9998609073 | -0.6251537390 | 0.000243 | | 7 | -0.9998611466 | -0.6251588742 | 0.000096 | | 8 | -0.9998611832 | -0.6251609167 | 0.000038 | | 9 | -0.9998611889 | -0.6251617277 | 0.000015 | | 10 | -0.9998611897 | -0.6251620492 | 0.000006 | | 11 | -0.9998611899 | -0.6251621766 | 0.000002 | | 12 | -0.9998611899 | -0.6251622270 | 0.000001 | | 13 | -0.9998611899 | -0.6251622469 | 0.000000 | | 14 | -0.9998611899 | -0.6251622548 | 0.000000 | | 15 | -0.9998611899 | -0.6251622579 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.2677512797 au One-electron a energy: -1.2677512797 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.0002349293 au Kinetic a energy: 1.0002349293 au Kinetic b energy: 0.0000000000 au Potential energy: -2.2679862090 au Potential a energy: -2.2679862090 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.1339211757 au Two-electron aa energy: 0.1339211757 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.7590834336 au Hartree aa energy: 0.7590834336 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6251622579 au Exchange a energy: -0.6251622579 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.1338301040 au Nuclear repulsion: 0.1339689141 au UHF energy: -0.9998611899 au ------------------------------------------------- UHF HOMO a energy: -13.528085 eV UHF LUMO a energy: 5.900855 eV UHF HOMOa-LUMOa gap: 19.428940 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: 0.929716 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 -0.000000 0.000000 ------------------------------------------------- ----------------------------------------- UHF spin-up orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.71092279 0.71882431 -0.01476749 -0.08653924 -0.06780883 2 -0.00353946 -0.00345230 -0.15195466 -0.18297124 0.00980542 3 -0.00632196 -0.00451034 1.68026575 1.95312536 -0.13135017 4 -0.00234442 -0.00146724 -1.28990587 -1.51539711 0.21263611 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 0.00002274 -0.00004979 -0.06081100 0.08561423 -0.53515363 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 0.00003106 0.00006534 0.21957561 -0.30915542 1.93270652 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 0.00040627 -0.00046672 -0.10915323 0.15867406 -1.06311868 14 0.00052050 0.00049861 -0.01601375 -0.01761469 0.00026230 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 0.00052050 0.00049861 -0.01601375 -0.01761469 0.00026230 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 0.00053254 0.00048717 -0.01529805 -0.01851264 0.00050766 20 0.00078460 0.00056257 -0.17723891 -0.20892162 0.00683846 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23 0.00078460 0.00056257 -0.17723891 -0.20892162 0.00683846 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25 0.00079101 0.00055234 -0.18082589 -0.20438296 0.00596411 26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 28 0.00000535 -0.00002281 -0.03981562 0.05594649 -0.34905439 29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 33 0.00000535 -0.00002281 -0.03981562 0.05594649 -0.34905439 34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 35 0.00001021 -0.00004930 -0.08919077 0.12530019 -0.78055720 36 0.71092192 -0.71882538 -0.01476764 0.08653935 -0.06780901 37 -0.00353944 0.00345230 -0.15195465 0.18297124 0.00980551 38 -0.00632189 0.00451023 1.68026574 -1.95312536 -0.13135101 39 -0.00234464 0.00146749 -1.28990587 1.51539708 0.21263702 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 42 -0.00002272 -0.00004982 0.06081100 0.08561414 0.53515273 43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 45 -0.00003114 0.00006545 -0.21957564 -0.30915508 -1.93270330 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 48 -0.00040619 -0.00046680 0.10915324 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0.28380136 0.00000000 0.00000000 0.00000000 41 0.28380136 0.91931821 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -0.96679363 0.07022145 0.10065455 43 6.10925527 -1.88597909 0.00000000 0.00000000 0.00000000 44 -1.88597909 -6.10925527 0.00000000 0.00000000 0.00000000 45 0.00000000 0.00000000 6.26697866 -0.26113959 -0.37525616 46 -0.45238073 0.13965378 0.00000000 0.00000000 0.00000000 47 0.13965378 0.45238073 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -0.48360101 0.05921414 0.08066304 49 0.00000000 0.00000000 -0.13534163 3.50543073 -3.51457626 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 -0.00010117 0.00003123 0.00000000 0.00000000 0.00000000 52 0.00000000 0.00000000 -0.13534163 3.50543073 -3.51457626 53 0.00003123 0.00010117 0.00000000 0.00000000 0.00000000 54 0.00000000 0.00000000 -0.14242600 3.51254746 -3.50594878 55 0.00000000 0.00000000 0.21467840 3.26826105 -3.27959178 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00008025 -0.00002477 0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 0.21467840 3.26826105 -3.27959178 59 -0.00002477 -0.00008025 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 0.22083230 3.25619240 -3.29413096 61 -3.42638440 1.05775402 0.00000000 0.00000000 0.00000000 62 0.47304198 1.53232569 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 -1.56257533 0.05099368 0.07404345 64 -1.53232569 0.47304198 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -1.53233552 0.47304502 0.00000000 0.00000000 0.00000000 67 1.05775402 3.42638440 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 -1.56257533 0.05099368 0.07404345 69 0.47304502 1.53233552 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 -3.49505393 0.11610199 0.16804146 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.50276096 2 -0.49714796 3 0.21685243 4 0.26581943 5 0.46751283 6 0.47698910 7 0.47698910 8 0.47975114 9 0.47975114 10 0.50683607 11 1.12417381 12 1.12683974 13 1.80359795 14 1.82331137 15 1.82331137 16 1.82783968 17 1.82783968 18 1.86571987 19 2.06817113 20 2.06817113 21 2.06818704 22 2.06818704 23 2.06818740 24 2.06818740 25 2.06819463 26 2.06819463 27 2.06902051 28 2.07002084 29 3.05606534 30 3.05841571 31 4.40742133 32 4.42852190 33 4.42852190 34 4.43316993 35 4.43316993 36 4.47143870 37 6.05508209 38 6.05508209 39 6.05508255 40 6.05508255 41 6.05508395 42 6.05508395 43 6.05508412 44 6.05508412 45 6.05508628 46 6.05508628 47 6.05508644 48 6.05508644 49 6.05511553 50 6.05513552 51 8.12094471 52 8.12094471 53 8.12094984 54 8.12094984 55 8.12095013 56 8.12095013 57 8.12095055 58 8.12095055 59 8.12140663 60 8.12172902 61 9.63469560 62 9.63717822 63 9.69147613 64 9.69913709 65 9.69913709 66 9.70140602 67 9.70140602 68 9.72487797 69 22.39122416 70 22.44503564 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 0.03416643 2 0.05920950 3 0.33819590 4 0.36712422 5 0.53427711 6 0.54327055 7 0.54327055 8 0.54614420 9 0.54614420 10 0.57572774 11 1.21985945 12 1.22138071 13 1.87307879 14 1.89227444 15 1.89227444 16 1.89668587 17 1.89668587 18 1.93355755 19 2.11297641 20 2.11297641 21 2.11298577 22 2.11298577 23 2.11298579 24 2.11298579 25 2.11298608 26 2.11298608 27 2.11386279 28 2.11482412 29 3.13173454 30 3.13411782 31 4.45603060 32 4.47677235 33 4.47677235 34 4.48133882 35 4.48133882 36 4.51898891 37 6.08679645 38 6.08679645 39 6.08679662 40 6.08679662 41 6.08679829 42 6.08679829 43 6.08679846 44 6.08679846 45 6.08680096 46 6.08680096 47 6.08680113 48 6.08680113 49 6.08683000 50 6.08684861 51 8.16510508 52 8.16510508 53 8.16510938 54 8.16510938 55 8.16510947 56 8.16510947 57 8.16510974 58 8.16510974 59 8.16556717 60 8.16588117 61 9.69527103 62 9.69780482 63 9.73604771 64 9.74221051 65 9.74221051 66 9.74445369 67 9.74445369 68 9.76900688 69 22.40323046 70 22.45706214 Total CPU time for UHF = 1.227 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.787 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 | 0.730765 | 19.885139 | | 2 | 0.734820 | 19.995469 | | 3 | 0.793964 | 21.604856 | | 4 | 0.797688 | 21.706207 | | 5 | 0.978056 | 26.614265 | | 6 | 0.978056 | 26.614265 | | 7 | 0.978305 | 26.621026 | | 8 | 0.978305 | 26.621026 | | 9 | 0.981013 | 26.694716 | | 10 | 0.985348 | 26.812678 | | 11 | 1.040209 | 28.305535 | | 12 | 1.040209 | 28.305535 | | 13 | 1.043933 | 28.406874 | | 14 | 1.043933 | 28.406874 | | 15 | 1.053898 | 28.678036 | | 16 | 1.057071 | 28.764379 | | 17 | 1.625827 | 44.241016 | | 18 | 1.626008 | 44.245940 | | 19 | 1.702263 | 46.320935 | | 20 | 1.702442 | 46.325806 | ------------------------------------------------------------- *** 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| -13.680823 0.929716| 0.012683 -0.682216| 0.964767 0.984355| -13.668586 0.258174| | 2| -13.528085 1.611172| 0.007854 -0.810892| 0.964490 0.981223| -13.520510 0.815506| | 3| 5.900855 9.202779| -0.142139 -1.043208| 0.994464 0.968516| 5.759503 8.192416| | 4| 7.233315 9.989959| -0.138328 -0.913577| 0.994836 0.971241| 7.095701 9.102655| | 5| 12.721672 14.538421| -0.274873 -0.570753| 0.991023 0.977991| 12.449266 13.980229| | 6| 12.979535 14.783145| -0.280482 -0.562572| 0.990929 0.978922| 12.701597 14.232430| | 7| 12.979535 14.783145| -0.280482 -0.562572| 0.990929 0.978922| 12.701597 14.232430| | 8| 13.054693 14.861341| -0.282926 -0.566177| 0.990847 0.978756| 12.774357 14.307192| | 9| 13.054693 14.861341| -0.282926 -0.566177| 0.990847 0.978756| 12.774357 14.307192| | 10| 13.791712 15.666350| -0.308842 -0.631941| 0.989945 0.973992| 13.485975 15.050844| | 11| 30.590328 33.194066| -0.521184 -0.387061| 0.816980 0.614609| 30.164531 32.956175| | 12| 30.662871 33.235462| -0.531055 -0.417928| 0.818260 0.618140| 30.228330 32.977124| | 13| 49.078400 50.969070| -0.820634 -0.992251| 0.940080 0.927662| 48.306938 50.048597| | 14| 49.614829 51.491410| -0.843636 -1.035668| 0.948875 0.933139| 48.814324 50.524988| | 15| 49.614829 51.491410| -0.843636 -1.035668| 0.948875 0.933139| 48.814324 50.524988| | 16| 49.738051 51.611451| -0.849433 -1.043666| 0.948155 0.932429| 48.932657 50.638307| | 17| 49.738051 51.611451| -0.849433 -1.043666| 0.948155 0.932429| 48.932657 50.638307| | 18| 50.768823 52.614781| -0.852637 -1.214946| 0.720279 0.814092| 50.154688 51.625703| | 19| 56.277803 57.497017| -0.573311 -0.663142| 0.939104 0.944578| 55.739404 56.870628| | 20| 56.277803 57.497017| -0.573311 -0.663142| 0.939104 0.944578| 55.739404 56.870628| | 21| 56.278236 57.497271| -0.554546 -0.660215| 0.955860 0.944765| 55.748168 56.873523| | 22| 56.278236 57.497271| -0.554546 -0.660215| 0.955860 0.944765| 55.748168 56.873523| | 23| 56.278246 57.497272| -0.554367 -0.654466| 0.955849 0.951098| 55.748354 56.874810| | 24| 56.278246 57.497272| -0.554367 -0.654466| 0.955849 0.951098| 55.748354 56.874810| | 25| 56.278442 57.497280| -0.569358 -0.654280| 0.939937 0.951086| 55.743282 56.875003| | 26| 56.278442 57.497280| -0.569358 -0.654280| 0.939937 0.951086| 55.743282 56.875003| | 27| 56.300916 57.521136| -0.580421 -0.663525| 0.928716 0.941547| 55.761870 56.896396| | 28| 56.328136 57.547296| -0.572235 -0.658608| 0.933869 0.941993| 55.793744 56.926892| | 29| 83.159774 85.218837| 0.422522 0.269485| 0.734286 0.725023| 83.470026 85.414220| | 30| 83.223731 85.283690| 0.435553 0.275018| 0.734606 0.721044| 83.543690 85.481990| | 31| 119.932043 121.254769| -0.659575 -0.694450| 0.850352 0.894110| 119.371172 120.633854| | 32| 120.506219 121.819181| -0.720144 -0.761318| 0.721140 0.837618| 119.986894 121.181487| | 33| 120.506219 121.819181| -0.720144 -0.761318| 0.721140 0.837618| 119.986894 121.181487| | 34| 120.632698 121.943440| -0.752256 -0.784932| 0.643143 0.791378| 120.148890 121.322262| | 35| 120.632698 121.943440| -0.752256 -0.784932| 0.643143 0.791378| 120.148890 121.322262| | 36| 121.674044 122.967952| -0.701651 -0.726635| 0.811191 0.741495| 121.104872 122.429156| | 37| 164.767176 165.630168| -0.759076 -0.797425| 0.959938 0.957929| 164.038510 164.866291| | 38| 164.767176 165.630168| -0.759076 -0.797425| 0.959938 0.957929| 164.038510 164.866291| | 39| 164.767189 165.630172| -0.759090 -0.797425| 0.959915 0.957929| 164.038527 164.866296| | 40| 164.767189 165.630172| -0.759090 -0.797425| 0.959915 0.957929| 164.038527 164.866296| | 41| 164.767227 165.630218| -0.759371 -0.797769| 0.960126 0.958005| 164.038134 164.865952| | 42| 164.767227 165.630218| -0.759371 -0.797769| 0.960126 0.958005| 164.038134 164.865952| | 43| 164.767231 165.630223| -0.759371 -0.797768| 0.960126 0.958005| 164.038139 164.865957| | 44| 164.767231 165.630223| -0.759371 -0.797768| 0.960126 0.958005| 164.038139 164.865957| | 45| 164.767290 165.630290| -0.759618 -0.798031| 0.960145 0.958025| 164.037947 164.865757| | 46| 164.767290 165.630290| -0.759618 -0.798031| 0.960145 0.958025| 164.037947 164.865757| | 47| 164.767295 165.630295| -0.759617 -0.798031| 0.960145 0.958025| 164.037952 164.865762| | 48| 164.767295 165.630295| -0.759617 -0.798031| 0.960145 0.958025| 164.037952 164.865762| | 49| 164.768086 165.631081| -0.758688 -0.797184| 0.959377 0.957705| 164.040219 164.867613| | 50| 164.768630 165.631587| -0.758755 -0.797243| 0.959440 0.957776| 164.040650 164.868007| | 51| 220.982161 222.183826| -2.218990 -2.312321| 0.867573 0.860647| 219.057025 220.193734| | 52| 220.982161 222.183826| -2.218990 -2.312321| 0.867573 0.860647| 219.057025 220.193734| | 53| 220.982301 222.183943| -2.225792 -2.312262| 0.868013 0.860649| 219.050284 220.193898| | 54| 220.982301 222.183943| -2.225792 -2.312262| 0.868013 0.860649| 219.050284 220.193898| | 55| 220.982309 222.183946| -2.225787 -2.319795| 0.868013 0.861556| 219.050297 220.185313| | 56| 220.982309 222.183946| -2.225787 -2.319795| 0.868013 0.861556| 219.050297 220.185313| | 57| 220.982320 222.183953| -2.218942 -2.319791| 0.867575 0.861556| 219.057221 220.185323| | 58| 220.982320 222.183953| -2.218942 -2.319791| 0.867575 0.861556| 219.057221 220.185323| | 59| 220.994731 222.196400| -2.216346 -2.308369| 0.866061 0.856848| 219.075240 220.218480| | 60| 221.003503 222.204945| -2.217819 -2.310186| 0.866577 0.858063| 219.081593 220.222659| | 61| 262.173421 263.821763| -2.691680 -2.758870| 0.893764 0.892541| 259.767694 261.359358| | 62| 262.240977 263.890710| -2.700004 -2.799143| 0.892912 0.890498| 259.830111 261.398078| | 63| 263.718498 264.931353| -1.751281 -1.894841| 0.926999 0.921090| 262.095062 263.186034| | 64| 263.926963 265.099051| -1.700313 -1.768128| 0.928830 0.925638| 262.347663 263.462406| | 65| 263.926963 265.099051| -1.700313 -1.768128| 0.928830 0.925638| 262.347663 263.462406| | 66| 263.988704 265.160091| -1.704627 -1.772579| 0.928509 0.925302| 262.405942 263.519920| | 67| 263.988704 265.160091| -1.704627 -1.772579| 0.928509 0.925302| 262.405942 263.519920| | 68| 264.627408 265.828217| -1.817077 -1.931153| 0.921036 0.916456| 262.953815 264.058401| | 69| 609.296244 609.622952| -0.952188 -0.956023| 0.966341 0.966079| 608.376106 608.699358| | 70| 610.760529 611.087787| -1.008060 -1.012354| 0.962272 0.961968| 609.790501 610.113935| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: 0.258174 eV UG0W0 HOMO-LUMO gap : 0.258174 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.028135 au RPA@UG0W0 correlation energy: -0.028274 au GM@UG0W0 total energy : -1.053990 au GM@UG0W0 correlation energy: -0.054128 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.024204 | 0.658636 | | 2 | 0.024260 | 0.660139 | | 3 | 0.378769 | 10.306825 | | 4 | 0.379046 | 10.314372 | | 5 | 0.454229 | 12.360197 | | 6 | 0.454344 | 12.363325 | | 7 | 0.586210 | 15.951579 | | 8 | 0.586845 | 15.968876 | | 9 | 0.598610 | 16.289006 | | 10 | 0.598610 | 16.289006 | | 11 | 0.598658 | 16.290321 | | 12 | 0.598658 | 16.290321 | | 13 | 0.708603 | 19.282057 | | 14 | 0.709662 | 19.310895 | | 15 | 0.887351 | 24.146059 | | 16 | 0.887816 | 24.158691 | | 17 | 0.892710 | 24.291877 | | 18 | 0.892710 | 24.291877 | | 19 | 0.892767 | 24.293436 | | 20 | 0.892767 | 24.293436 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 0.658636 eV f = 0.0000 = 0.0031 ------------------------------------------------------------- 1A -> 2B = -0.639945 1A -> 4B = -0.261398 2A -> 1B = -0.644999 2A -> 3B = -0.311232 ------------------------------------------------------------- Excitation n. 2: 0.660139 eV f = 0.0000 = 1.9969 ------------------------------------------------------------- 1A -> 1B = 0.633023 1A -> 3B = 0.306664 2A -> 2B = 0.652387 2A -> 4B = 0.265094 ------------------------------------------------------------- Excitation n. 3: 10.306825 eV f = 0.0000 = 0.3002 ------------------------------------------------------------- 1A -> 2B = -0.610230 1A -> 4B = -0.138424 2A -> 1B = 0.754675 2A -> 3B = -0.184335 ------------------------------------------------------------- Excitation n. 4: 10.314372 eV f = 0.0000 = 0.2899 ------------------------------------------------------------- 1A -> 1B = -0.762856 1A -> 3B = 0.164787 2A -> 2B = 0.608142 2A -> 4B = 0.125526 ------------------------------------------------------------- Excitation n. 5: 12.360197 eV f = 0.0000 = 0.9321 ------------------------------------------------------------- 1A -> 1B = 0.119985 1A -> 3B = -0.658594 2A -> 2B = 0.448150 2A -> 4B = -0.567430 ------------------------------------------------------------- Excitation n. 6: 12.363325 eV f = 0.0000 = 0.9128 ------------------------------------------------------------- 1A -> 2B = 0.463438 1A -> 4B = -0.544532 2A -> 1B = 0.108402 2A -> 3B = -0.669518 ------------------------------------------------------------- Excitation n. 7: 15.951579 eV f = 0.0000 = 0.9466 ------------------------------------------------------------- 1A -> 4B = 0.387039 1A -> 10B = 0.561572 2A -> 3B = -0.327245 2A -> 5B = -0.647674 ------------------------------------------------------------- Excitation n. 8: 15.968876 eV f = 0.0000 = 0.9430 ------------------------------------------------------------- 1A -> 3B = -0.340647 1A -> 5B = -0.632977 2A -> 4B = 0.381978 2A -> 10B = 0.573160 ------------------------------------------------------------- Excitation n. 9: 16.289006 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.690031 2A -> 6B = 0.412164 2A -> 7B = 0.584933 ------------------------------------------------------------- Excitation n. 10: 16.289006 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 9B = 0.690031 2A -> 6B = -0.584933 2A -> 7B = 0.412164 ------------------------------------------------------------- Excitation n. 11: 16.290321 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.632085 1A -> 7B = 0.302161 2A -> 9B = 0.708765 ------------------------------------------------------------- Excitation n. 12: 16.290321 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.302161 1A -> 7B = 0.632085 2A -> 8B = 0.708765 ------------------------------------------------------------- Excitation n. 13: 19.282057 eV f = 0.0000 = 0.8525 ------------------------------------------------------------- 1A -> 3B = 0.558728 1A -> 5B = -0.368749 2A -> 4B = -0.651987 2A -> 10B = 0.352277 ------------------------------------------------------------- Excitation n. 14: 19.310895 eV f = 0.0000 = 0.8531 ------------------------------------------------------------- 1A -> 4B = 0.667583 1A -> 10B = -0.340587 2A -> 3B = -0.544536 2A -> 5B = 0.372881 ------------------------------------------------------------- Excitation n. 15: 24.146059 eV f = 0.0000 = 0.9983 ------------------------------------------------------------- 1A -> 5B = 0.667619 2A -> 10B = 0.730679 ------------------------------------------------------------- Excitation n. 16: 24.158691 eV f = 0.0000 = 0.9981 ------------------------------------------------------------- 1A -> 10B = -0.744822 2A -> 5B = -0.651632 ------------------------------------------------------------- Excitation n. 17: 24.291877 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.641234 1A -> 7B = 0.308715 2A -> 9B = -0.701609 ------------------------------------------------------------- Excitation n. 18: 24.291877 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.308715 1A -> 7B = -0.641234 2A -> 8B = 0.701609 ------------------------------------------------------------- Excitation n. 19: 24.293436 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.714820 2A -> 6B = 0.279753 2A -> 7B = 0.637970 ------------------------------------------------------------- Excitation n. 20: 24.293436 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 9B = -0.714820 2A -> 6B = -0.637970 2A -> 7B = 0.279753 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 = -0.9998611899 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.519 seconds Total CPU time for QuAcK = 18.311 seconds