210 significant shell pairs computed in 0.000095 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.500762 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 4.1573974760 ------------------ Nuclear repulsion energy = 0.2405350958 ------------------ Gaussian basis set ------------------ Atom n. 1 number of shells 10 ------------------ s-type shell with K = 6 Exponents Contraction 82.6400000000 0.0020060000 12.4100000000 0.0153430000 2.8240000000 0.0755790000 0.7977000000 0.2568750000 0.2581000000 0.4973680000 0.0898900000 0.2961330000 s-type shell with K = 1 Exponents Contraction 0.7977000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.2581000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0898900000 1.0000000000 p-type shell with K = 1 Exponents Contraction 2.2920000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.8380000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.2920000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 2.0620000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.6620000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 1.3970000000 1.0000000000 ------------------ Atom n. 2 number of shells 10 ------------------ s-type shell with K = 6 Exponents Contraction 82.6400000000 0.0020060000 12.4100000000 0.0153430000 2.8240000000 0.0755790000 0.7977000000 0.2568750000 0.2581000000 0.4973680000 0.0898900000 0.2961330000 s-type shell with K = 1 Exponents Contraction 0.7977000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.2581000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0898900000 1.0000000000 p-type shell with K = 1 Exponents Contraction 2.2920000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.8380000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.2920000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 2.0620000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.6620000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 1.3970000000 1.0000000000 ------------------ Number of shells 20 ------------------ ------------------ Number of basis functions 70 ------------------ Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 1.171 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9802452592 | -0.6440439793 | 1.000000 | | 2 | -0.9922485005 | -0.6392456491 | 0.018924 | | 3 | -0.9936815009 | -0.6368109963 | 0.007032 | | 4 | -0.9938650966 | -0.6358380649 | 0.002645 | | 5 | -0.9938898766 | -0.6354631599 | 0.001008 | | 6 | -0.9938933611 | -0.6353194715 | 0.000390 | | 7 | -0.9938938698 | -0.6352644053 | 0.000153 | | 8 | -0.9938939470 | -0.6352432875 | 0.000061 | | 9 | -0.9938939591 | -0.6352351834 | 0.000025 | | 10 | -0.9938939611 | -0.6352320716 | 0.000010 | | 11 | -0.9938939615 | -0.6352308762 | 0.000004 | | 12 | -0.9938939615 | -0.6352304168 | 0.000002 | | 13 | -0.9938939615 | -0.6352302402 | 0.000001 | | 14 | -0.9938939615 | -0.6352301723 | 0.000000 | | 15 | -0.9938939615 | -0.6352301461 | 0.000000 | | 16 | -0.9938939615 | -0.6352301361 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.4667870886 au One-electron a energy: -1.4667870886 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.0299506726 au Kinetic a energy: 1.0299506726 au Kinetic b energy: 0.0000000000 au Potential energy: -2.4967377612 au Potential a energy: -2.4967377612 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.2323580313 au Two-electron aa energy: 0.2323580313 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.8675881674 au Hartree aa energy: 0.8675881674 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6352301361 au Exchange a energy: -0.6352301361 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.2344290573 au Nuclear repulsion: 0.2405350958 au UHF energy: -0.9938939615 au ------------------------------------------------- UHF HOMO a energy: -12.484024 eV UHF LUMO a energy: 6.610585 eV UHF HOMOa-LUMOa gap: 19.094608 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: 0.504753 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 -0.69149744 0.75119592 -0.08196637 -0.05608563 0.00000000 2 0.00512009 -0.00237584 -0.16684189 -0.18923041 0.00000000 3 0.00569020 0.00210458 1.88823270 1.89700639 0.00000000 4 0.03165391 0.03303634 -1.26322321 -1.87844542 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.04824048 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.49794017 7 0.00093726 -0.00000624 0.06451599 -0.02286324 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 0.17412813 9 0.00000000 0.00000000 0.00000000 0.00000000 1.79735761 10 -0.00584602 -0.00314914 -0.23171406 0.09132915 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 -0.09681563 12 0.00000000 0.00000000 0.00000000 0.00000000 -0.99933487 13 -0.00395386 -0.00531801 0.14250809 -0.04080742 0.00000000 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3.32550777 61 0.57716618 -3.61058024 0.00000000 0.00000000 0.00000000 62 -1.61470057 -0.25811656 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 1.81540146 -0.02089244 0.06705821 64 0.25811656 -1.61470057 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.25938175 -1.62261519 0.00000000 0.00000000 0.00000000 67 -3.61058024 -0.57716618 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 1.81540146 -0.02089244 0.06705821 69 -1.62261519 -0.25938175 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 4.01106530 -0.01889624 0.14237879 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.54329161 2 -0.45877941 3 0.24293451 4 0.25837138 5 0.42293350 6 0.42293350 7 0.43266899 8 0.54353919 9 0.54353919 10 0.77593751 11 1.09648029 12 1.17509753 13 1.79134204 14 1.79558806 15 1.79558806 16 1.84581938 17 1.84581938 18 1.92228484 19 1.98383768 20 1.98383768 21 2.03187838 22 2.05442939 23 2.05442939 24 2.08183507 25 2.08183507 26 2.22587408 27 2.22587408 28 2.70557519 29 3.08081271 30 3.09145836 31 4.32745240 32 4.41349006 33 4.41349006 34 4.47286591 35 4.47286591 36 4.73087380 37 6.03329903 38 6.04383812 39 6.04383812 40 6.05391468 41 6.05391468 42 6.05643610 43 6.05643610 44 6.05663219 45 6.05663219 46 6.05801518 47 6.05801518 48 6.07730707 49 6.07730707 50 6.14928207 51 8.03639559 52 8.05733391 53 8.05733391 54 8.11438850 55 8.11438850 56 8.13291333 57 8.13291333 58 8.22436153 59 8.22436153 60 8.60506435 61 9.61299763 62 9.66820119 63 9.67685834 64 9.68920773 65 9.68920773 66 9.72805562 67 9.72805562 68 9.91187762 69 22.21805667 70 22.96826522 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 0.01854932 2 0.09746834 3 0.33881203 4 0.37161571 5 0.49016231 6 0.49016231 7 0.52670933 8 0.61138453 9 0.61138453 10 0.83886005 11 1.20360137 12 1.26212821 13 1.84145770 14 1.86668268 15 1.86668268 16 1.91368806 17 1.91368806 18 1.99418849 19 2.03079472 20 2.03079472 21 2.09257838 22 2.09984355 23 2.09984355 24 2.12707347 25 2.12707347 26 2.27108272 27 2.27108272 28 2.74870688 29 3.15655961 30 3.16633060 31 4.37709822 32 4.46276908 33 4.46276908 34 4.52149441 35 4.52149441 36 4.77777553 37 6.06602444 38 6.07635422 39 6.07635422 40 6.08618262 41 6.08618262 42 6.08863646 43 6.08863646 44 6.08882735 45 6.08882735 46 6.09018180 47 6.09018180 48 6.10933710 49 6.10933710 50 6.18140021 51 8.08214722 52 8.10286475 53 8.10286475 54 8.15943887 55 8.15943887 56 8.17780696 57 8.17780696 58 8.26861597 59 8.26861597 60 8.64681237 61 9.66427408 62 9.73082246 63 9.73326482 64 9.73326482 65 9.73327846 66 9.77169245 67 9.77169245 68 9.95402883 69 22.23046496 70 22.98079341 Total CPU time for UHF = 1.296 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 14.986 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 | 0.718457 | 19.550200 | | 2 | 0.734922 | 19.998250 | | 3 | 0.816471 | 22.217319 | | 4 | 0.823865 | 22.418514 | | 5 | 0.903901 | 24.596398 | | 6 | 0.903901 | 24.596398 | | 7 | 0.929405 | 25.290405 | | 8 | 0.982100 | 26.724316 | | 9 | 0.982100 | 26.724316 | | 10 | 1.018954 | 27.727148 | | 11 | 1.061885 | 28.895356 | | 12 | 1.061885 | 28.895356 | | 13 | 1.118412 | 30.433537 | | 14 | 1.118412 | 30.433537 | | 15 | 1.273284 | 34.647821 | | 16 | 1.345784 | 36.620635 | | 17 | 1.593822 | 43.370097 | | 18 | 1.639234 | 44.605834 | | 19 | 1.712398 | 46.596727 | | 20 | 1.760088 | 47.894436 | ------------------------------------------------------------- *** 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| -14.783718 0.504753| 0.115526 -0.859108| 0.961137 0.980224| -14.672682 -0.337366| | 2| -12.484024 2.652249| 0.003171 -0.784093| 0.964650 0.981619| -12.480965 1.882568| | 3| 6.610585 9.219545| -0.155612 -0.858283| 0.994256 0.973824| 6.455866 8.383728| | 4| 7.030643 10.112179| -0.136395 -1.086568| 0.994817 0.966557| 6.894956 9.061949| | 5| 11.508607 13.337996| -0.318500 -0.599922| 0.989544 0.978772| 11.193437 12.750809| | 6| 11.508607 13.337996| -0.318500 -0.599922| 0.989544 0.978772| 11.193437 12.750809| | 7| 11.773523 14.332491| -0.423362 -0.818869| 0.986258 0.970908| 11.355978 13.537445| | 8| 14.790455 16.636621| -0.350125 -0.662666| 0.988631 0.972688| 14.444310 15.992053| | 9| 14.790455 16.636621| -0.350125 -0.662666| 0.988631 0.972688| 14.444310 15.992053| | 10| 21.114335 22.826545| -0.482530 -1.071076| 0.980955 0.288038| 20.640995 22.518034| | 11| 29.836749 32.751661| -0.325951 1.141106| 0.420357 0.099898| 29.699733 32.865656| | 12| 31.976033 34.344258| -0.214405 -1.440274| 0.275186 0.209400| 31.917031 34.042665| | 13| 48.744900 50.108616| -0.210948 -0.093082| 0.833412 0.691677| 48.569093 50.044234| | 14| 48.860440 50.795023| -0.753611 -0.907704| 0.932092 0.914996| 48.158005 49.964477| | 15| 48.860440 50.795023| -0.753611 -0.907704| 0.932092 0.914996| 48.158005 49.964477| | 16| 50.227304 52.074104| -0.337237 -0.529528| 0.364279 0.432901| 50.104455 51.844871| | 17| 50.227304 52.074104| -0.337237 -0.529528| 0.364279 0.432901| 50.104455 51.844871| | 18| 52.308035 54.264633| -1.134428 -1.376663| 0.779309 0.730780| 51.423965 53.258595| | 19| 53.982973 55.260739| -0.175462 -0.220054| 0.836971 0.791234| 53.836117 55.086624| | 20| 53.982973 55.260739| -0.175462 -0.220054| 0.836971 0.791234| 53.836117 55.086624| | 21| 55.290227 56.941958| -0.882976 -0.937967| 0.777164 0.834570| 54.604010 56.159158| | 22| 55.903871 57.139653| -0.557409 -0.656429| 0.952094 0.946995| 55.373165 56.518019| | 23| 55.903871 57.139653| -0.557409 -0.656429| 0.952094 0.946995| 55.373165 56.518019| | 24| 56.649618 57.880617| -0.582615 -0.684215| 0.950873 0.945517| 56.095625 57.233681| | 25| 56.649618 57.880617| -0.582615 -0.684215| 0.950873 0.945517| 56.095625 57.233681| | 26| 60.569119 61.799309| -1.256618 -1.040564| 0.387541 0.751831| 60.082127 61.016980| | 27| 60.569119 61.799309| -1.256618 -1.040564| 0.387541 0.751831| 60.082127 61.016980| | 28| 73.622451 74.796124| -1.473137 -2.070986| 0.154225 0.379142| 73.395256 74.010925| | 29| 83.833184 85.894362| 0.749942 0.221154| 0.385752 0.553870| 84.122475 86.016852| | 30| 84.122867 86.160244| -0.151082 0.039771| 0.450587 0.503722| 84.054791 86.180278| | 31| 117.755978 119.106909| -1.156882 -1.071239| 0.480282 0.575319| 117.200349 118.490605| | 32| 120.097182 121.438132| -0.593883 -0.628001| 0.869399 0.833248| 119.580861 120.914852| | 33| 120.097182 121.438132| -0.593883 -0.628001| 0.869399 0.833248| 119.580861 120.914852| | 34| 121.712881 123.036130| -0.705773 -0.706688| 0.820937 0.623297| 121.133486 122.595653| | 35| 121.712881 123.036130| -0.705773 -0.706688| 0.820937 0.623297| 121.133486 122.595653| | 36| 128.733633 130.009894| -1.021317 -1.201726| 0.906965 0.843318| 127.807335 128.996457| | 37| 164.174429 165.064933| -0.593622 -0.659660| 0.917551 0.795555| 163.629750 164.540137| | 38| 164.461212 165.346020| -0.735356 -0.769096| 0.938640 0.951299| 163.770978 164.614380| | 39| 164.461212 165.346020| -0.735356 -0.769096| 0.938640 0.951299| 163.770978 164.614380| | 40| 164.735409 165.613465| -0.782715 -0.821914| 0.959141 0.956927| 163.984676 164.826953| | 41| 164.735409 165.613465| -0.782715 -0.821914| 0.959141 0.956927| 163.984676 164.826953| | 42| 164.804021 165.680237| -0.781222 -0.820927| 0.959878 0.957658| 164.054143 164.894070| | 43| 164.804021 165.680237| -0.781222 -0.820927| 0.959878 0.957658| 164.054143 164.894070| | 44| 164.809356 165.685431| -0.781184 -0.820878| 0.959856 0.957637| 164.059532 164.899328| | 45| 164.809356 165.685431| -0.781184 -0.820878| 0.959856 0.957637| 164.059532 164.899328| | 46| 164.846990 165.722288| -0.787201 -0.826303| 0.958764 0.956550| 164.092249 164.931888| | 47| 164.846990 165.722288| -0.787201 -0.826303| 0.958764 0.956550| 164.092249 164.931888| | 48| 165.371949 166.243530| -0.778742 -0.814948| 0.953044 0.950197| 164.629773 165.469169| | 49| 165.371949 166.243530| -0.778742 -0.814948| 0.953044 0.950197| 164.629773 165.469169| | 50| 167.330488 168.204467| -0.824650 -0.851691| 0.934875 0.920760| 166.559543 167.420264| | 51| 218.681463 219.926428| -1.552652 -1.627475| 0.846613 0.841855| 217.366967 218.556330| | 52| 219.251223 220.490181| -1.925664 -2.009225| 0.887439 0.881036| 217.542314 218.719981| | 53| 219.251223 220.490181| -1.925664 -2.009225| 0.887439 0.881036| 217.542314 218.719981| | 54| 220.803758 222.029641| -2.182595 -2.278932| 0.870071 0.863175| 218.904745 220.062523| | 55| 220.803758 222.029641| -2.182595 -2.278932| 0.870071 0.863175| 218.904745 220.062523| | 56| 221.307844 222.529462| -2.249238 -2.349422| 0.861779 0.854076| 219.369498 220.522878| | 57| 221.307844 222.529462| -2.249238 -2.349422| 0.861779 0.854076| 219.369498 220.522878| | 58| 223.796276 225.000501| -2.582545 -2.713158| 0.796574 0.778275| 221.739087 222.888916| | 59| 223.796276 225.000501| -2.582545 -2.713158| 0.796574 0.778275| 221.739087 222.888916| | 60| 234.155728 235.291749| -1.068175 -1.489983| 0.302424 0.321953| 233.832686 234.812045| | 61| 261.582989 262.978293| -1.959799 -1.906187| 0.864632 0.876765| 259.888484 261.307015| | 62| 263.085155 264.789166| -2.740135 -2.900427| 0.847507 0.860944| 260.762870 262.292061| | 63| 263.320728 264.855626| -2.277936 -1.750861| 0.867092 0.899402| 261.345547 263.280897| | 64| 263.656772 264.855626| -1.680584 -1.750861| 0.906544 0.899402| 262.133248 263.280897| | 65| 263.656772 264.855997| -1.680584 -2.574617| 0.906544 0.842996| 262.133248 262.685605| | 66| 264.713877 265.901295| -1.695991 -1.783401| 0.839483 0.878867| 263.290122 264.333924| | 67| 264.713877 265.901295| -1.695991 -1.783401| 0.839483 0.878867| 263.290122 264.333924| | 68| 269.715928 270.862921| -1.885782 -1.973094| 0.843909 0.836011| 268.124500 269.213392| | 69| 604.584117 604.921763| -0.810738 -0.813463| 0.974321 0.974117| 603.794197 604.129355| | 70| 624.998331 625.339241| -1.031301 -1.051078| 0.287137 0.287551| 624.702207 625.037002| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -0.337366 eV UG0W0 HOMO-LUMO gap : -0.337366 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.022702 au RPA@UG0W0 correlation energy: -0.028808 au GM@UG0W0 total energy : -1.049034 au GM@UG0W0 correlation energy: -0.055140 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.005944 | 0.161736 | | 2 | 0.024722 | 0.672717 | | 3 | 0.302261 | 8.224943 | | 4 | 0.325579 | 8.859464 | | 5 | 0.443560 | 12.069879 | | 6 | 0.449070 | 12.219823 | | 7 | 0.563546 | 15.334868 | | 8 | 0.563546 | 15.334868 | | 9 | 0.598553 | 16.287444 | | 10 | 0.598553 | 16.287444 | | 11 | 0.606470 | 16.502888 | | 12 | 0.616730 | 16.782079 | | 13 | 0.637072 | 17.335615 | | 14 | 0.676661 | 18.412875 | | 15 | 0.808061 | 21.988471 | | 16 | 0.808061 | 21.988471 | | 17 | 0.848870 | 23.098935 | | 18 | 0.848870 | 23.098935 | | 19 | 0.986955 | 26.856417 | | 20 | 1.058746 | 28.809947 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 0.161736 eV f = 0.0000 = 0.0070 ------------------------------------------------------------- 1A -> 2B = 0.438393 1A -> 4B = -0.247789 2A -> 1B = 0.814245 2A -> 3B = 0.268297 ------------------------------------------------------------- Excitation n. 2: 0.672717 eV f = 0.0000 = 1.9964 ------------------------------------------------------------- 1A -> 1B = 0.667262 1A -> 3B = 0.244495 2A -> 2B = 0.619600 2A -> 4B = -0.315639 ------------------------------------------------------------- Excitation n. 3: 8.224943 eV f = 0.0000 = 0.1672 ------------------------------------------------------------- 1A -> 1B = -0.681977 1A -> 7B = 0.145028 2A -> 2B = 0.704963 ------------------------------------------------------------- Excitation n. 4: 8.859464 eV f = 0.0000 = 0.1989 ------------------------------------------------------------- 1A -> 2B = 0.767090 1A -> 4B = -0.244548 2A -> 1B = -0.547764 2A -> 3B = 0.119578 2A -> 7B = 0.184196 ------------------------------------------------------------- Excitation n. 5: 12.069879 eV f = 0.0000 = 0.9661 ------------------------------------------------------------- 1A -> 2B = 0.369379 1A -> 4B = 0.388464 2A -> 1B = 0.189470 2A -> 3B = -0.807035 ------------------------------------------------------------- Excitation n. 6: 12.219823 eV f = 0.0000 = 0.9911 ------------------------------------------------------------- 1A -> 1B = 0.278841 1A -> 3B = -0.529399 2A -> 2B = 0.297892 2A -> 4B = 0.729656 ------------------------------------------------------------- Excitation n. 7: 15.334868 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 9B = 0.389229 2A -> 5B = 0.245106 2A -> 6B = -0.885505 ------------------------------------------------------------- Excitation n. 8: 15.334868 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.389229 2A -> 5B = -0.885505 2A -> 6B = -0.245106 ------------------------------------------------------------- Excitation n. 9: 16.287444 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.737969 1A -> 6B = 0.242890 2A -> 8B = -0.623986 ------------------------------------------------------------- Excitation n. 10: 16.287444 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.242890 1A -> 6B = 0.737969 2A -> 9B = -0.623986 ------------------------------------------------------------- Excitation n. 11: 16.502888 eV f = 0.0000 = 0.9828 ------------------------------------------------------------- 1A -> 2B = -0.263953 1A -> 4B = -0.248854 1A -> 10B = 0.174958 2A -> 3B = -0.120156 2A -> 7B = 0.903250 ------------------------------------------------------------- Excitation n. 12: 16.782079 eV f = 0.0000 = 0.9431 ------------------------------------------------------------- 1A -> 1B = 0.105297 1A -> 3B = -0.765589 1A -> 7B = 0.273981 2A -> 2B = -0.121803 2A -> 4B = -0.555061 ------------------------------------------------------------- Excitation n. 13: 17.335615 eV f = 0.0000 = 0.8609 ------------------------------------------------------------- 1A -> 2B = -0.112794 1A -> 4B = -0.801760 1A -> 10B = -0.121914 2A -> 3B = -0.488849 2A -> 7B = -0.297199 ------------------------------------------------------------- Excitation n. 14: 18.412875 eV f = 0.0000 = 0.9165 ------------------------------------------------------------- 1A -> 3B = 0.238183 1A -> 7B = 0.897604 2A -> 2B = -0.122577 2A -> 4B = 0.179199 2A -> 10B = 0.290166 ------------------------------------------------------------- Excitation n. 15: 21.988471 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.595606 1A -> 6B = -0.198861 2A -> 8B = -0.775358 ------------------------------------------------------------- Excitation n. 16: 21.988471 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.198861 1A -> 6B = -0.595606 2A -> 9B = -0.775358 ------------------------------------------------------------- Excitation n. 17: 23.098935 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.916954 2A -> 5B = 0.374154 2A -> 6B = 0.117864 ------------------------------------------------------------- Excitation n. 18: 23.098935 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 9B = -0.916954 2A -> 5B = 0.117864 2A -> 6B = -0.374154 ------------------------------------------------------------- Excitation n. 19: 26.856417 eV f = 0.0000 = 0.9984 ------------------------------------------------------------- 1A -> 7B = 0.289725 1A -> 11B = -0.112526 2A -> 10B = -0.943469 ------------------------------------------------------------- Excitation n. 20: 28.809947 eV f = 0.0000 = 0.9984 ------------------------------------------------------------- 1A -> 10B = -0.959077 2A -> 7B = 0.199016 2A -> 11B = -0.153233 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 = -0.9938939615 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.552 seconds Total CPU time for QuAcK = 18.008 seconds