210 significant shell pairs computed in 0.000104 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.347626 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 3.5904796384 ------------------ Nuclear repulsion energy = 0.2785143214 ------------------ 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 = 1.094 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9708246433 | -0.6604771918 | 1.000000 | | 2 | -0.9845686404 | -0.6493348686 | 0.024073 | | 3 | -0.9862198532 | -0.6447045625 | 0.008907 | | 4 | -0.9864374465 | -0.6429407741 | 0.003365 | | 5 | -0.9864688459 | -0.6422787784 | 0.001302 | | 6 | -0.9864737838 | -0.6420304801 | 0.000516 | | 7 | -0.9864746222 | -0.6419371566 | 0.000209 | | 8 | -0.9864747738 | -0.6419019960 | 0.000087 | | 9 | -0.9864748025 | -0.6418887190 | 0.000037 | | 10 | -0.9864748082 | -0.6418836954 | 0.000016 | | 11 | -0.9864748093 | -0.6418817914 | 0.000007 | | 12 | -0.9864748095 | -0.6418810686 | 0.000003 | | 13 | -0.9864748096 | -0.6418807938 | 0.000001 | | 14 | -0.9864748096 | -0.6418806892 | 0.000001 | | 15 | -0.9864748096 | -0.6418806494 | 0.000000 | | 16 | -0.9864748096 | -0.6418806342 | 0.000000 | | 17 | -0.9864748096 | -0.6418806284 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.5258710247 au One-electron a energy: -1.5258710247 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.0535071323 au Kinetic a energy: 1.0535071323 au Kinetic b energy: 0.0000000000 au Potential energy: -2.5793781570 au Potential a energy: -2.5793781570 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.2608818937 au Two-electron aa energy: 0.2608818937 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.9027625221 au Hartree aa energy: 0.9027625221 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6418806284 au Exchange a energy: -0.6418806284 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.2649891310 au Nuclear repulsion: 0.2785143214 au UHF energy: -0.9864748096 au ------------------------------------------------- UHF HOMO a energy: -11.885729 eV UHF LUMO a energy: 6.411363 eV UHF HOMOa-LUMOa gap: 18.297091 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: 0.338547 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 -0.69365811 0.76063509 0.09548324 -0.02862582 0.00000000 2 0.00505813 -0.00143674 0.17123854 -0.19207957 0.00000000 3 0.01163765 0.00959681 -1.86284619 1.87277750 0.00000000 4 0.04966813 0.06384540 1.23217047 -2.03255076 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.48251757 6 0.00000000 0.00000000 0.00000000 0.00000000 0.01922216 7 0.00284945 -0.00003405 -0.08063639 -0.05892339 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 1.73778193 9 0.00000000 0.00000000 0.00000000 0.00000000 -0.06922841 10 -0.01437063 -0.00523939 0.28600420 0.22116015 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 -0.96431999 12 0.00000000 0.00000000 0.00000000 0.00000000 0.03841583 13 -0.00315926 -0.00792804 -0.14704559 -0.09304119 0.00000000 14 -0.00056014 0.00051139 0.01788869 -0.01518150 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00005281 17 -0.00056014 0.00051139 0.01788869 -0.01518150 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000210 19 -0.00044476 0.00041007 0.01404883 -0.01624694 0.00000000 20 0.00009726 0.00096642 0.19105766 -0.19424685 0.00000000 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00309895 23 0.00009726 0.00096642 0.19105766 -0.19424685 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00012345 25 -0.00245627 -0.00018096 0.21501174 -0.18936416 0.00000000 26 0.00000000 0.00000000 0.00000000 0.00000000 -0.70453827 27 0.00000000 0.00000000 0.00000000 0.00000000 0.01255188 28 0.00236682 0.00047447 -0.05359436 -0.04074550 0.00000000 29 0.00000000 0.00000000 0.00000000 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60 0.00000000 -0.14989897 0.63690520 3.20744423 -3.48696287 61 0.24662346 0.00000000 0.00000000 0.00000000 0.00000000 62 -1.65772564 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 1.58899768 1.72683089 -0.05064500 -0.25681677 64 0.11029336 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.10913121 0.00000000 0.00000000 0.00000000 0.00000000 67 -3.70678722 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 1.58899768 1.72683089 -0.05064500 -0.25681677 69 -1.64025828 0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000000 3.68042111 3.45434646 0.02063567 -0.39083306 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.56731475 2 -0.43679248 3 0.23561323 4 0.26027872 5 0.40969817 6 0.40969817 7 0.47290620 8 0.57040983 9 0.57040983 10 0.83338248 11 1.11974978 12 1.17676909 13 1.58972231 14 1.80854598 15 1.80854598 16 1.86088755 17 1.86088755 18 1.87731369 19 1.87731369 20 2.02416296 21 2.02416296 22 2.03364480 23 2.10925589 24 2.10925589 25 2.20795512 26 2.38813881 27 2.38813881 28 3.01312837 29 3.02384794 30 3.12518379 31 4.38144147 32 4.38144147 33 4.40777815 34 4.50279533 35 4.50279533 36 4.72773793 37 5.95435416 38 5.95435416 39 6.00899250 40 6.03152907 41 6.03152907 42 6.05401162 43 6.05401162 44 6.05710010 45 6.05710010 46 6.07747506 47 6.07747506 48 6.19405191 49 6.19405191 50 6.54904113 51 8.02688765 52 8.02688765 53 8.09612584 54 8.09612584 55 8.15311611 56 8.15311611 57 8.21582378 58 8.36116034 59 8.36116034 60 8.97994670 61 9.61434167 62 9.67572927 63 9.68410497 64 9.68410497 65 9.73856407 66 9.73856407 67 9.87254537 68 9.95154148 69 22.49102107 70 23.10521435 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 0.01244136 2 0.11044684 3 0.32494076 4 0.38384826 5 0.47916126 6 0.47916126 7 0.57061263 8 0.63761989 9 0.63761989 10 0.89497188 11 1.22542744 12 1.26110034 13 1.64938829 14 1.87846458 15 1.87846458 16 1.92643772 17 1.92643772 18 1.93127676 19 1.93127676 20 2.07000773 21 2.07000773 22 2.10886114 23 2.15475364 24 2.15475364 25 2.26445259 26 2.43234097 27 2.43234097 28 3.05335770 29 3.10099394 30 3.20425268 31 4.43199176 32 4.43199176 33 4.46194115 34 4.55159589 35 4.55159589 36 4.77135295 37 5.98806318 38 5.98806318 39 6.04230571 40 6.06439782 41 6.06439782 42 6.08655280 43 6.08655280 44 6.08961091 45 6.08961091 46 6.10990540 47 6.10990540 48 6.22636432 49 6.22636432 50 6.58410528 51 8.07319968 52 8.07319968 53 8.14189273 54 8.14189273 55 8.19845452 56 8.19845452 57 8.26100667 58 8.40505918 59 8.40505918 60 9.02082315 61 9.67856993 62 9.72888871 63 9.72888871 64 9.73268941 65 9.78269205 66 9.78269205 67 9.91624692 68 9.99887698 69 22.50365051 70 23.11822442 Total CPU time for UHF = 1.354 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.050 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 | 0.687347 | 18.703653 | | 2 | 0.718553 | 19.552826 | | 3 | 0.831419 | 22.624077 | | 4 | 0.847994 | 23.075092 | | 5 | 0.868606 | 23.635968 | | 6 | 0.868606 | 23.635968 | | 7 | 0.954342 | 25.968980 | | 8 | 0.992700 | 27.012731 | | 9 | 0.992700 | 27.012731 | | 10 | 1.071166 | 29.147905 | | 11 | 1.071166 | 29.147905 | | 12 | 1.082127 | 29.446188 | | 13 | 1.166513 | 31.742444 | | 14 | 1.166513 | 31.742444 | | 15 | 1.308696 | 35.611437 | | 16 | 1.424387 | 38.759554 | | 17 | 1.596694 | 43.448251 | | 18 | 1.635817 | 44.512854 | | 19 | 1.741767 | 47.395907 | | 20 | 1.782605 | 48.507142 | ------------------------------------------------------------- *** 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| -15.437421 0.338547| 0.177752 -0.937950| 0.958215 0.978523| -15.267096 -0.579259| | 2| -11.885729 3.005412| -0.005789 -0.731409| 0.964998 0.982847| -11.891315 2.286549| | 3| 6.411363 8.842088| -0.155171 -0.854863| 0.994352 0.973966| 6.257068 8.009482| | 4| 7.082545 10.445043| -0.138342 -1.176295| 0.994639 0.963468| 6.944945 9.311721| | 5| 11.148455 13.038642| -0.353198 -0.647045| 0.988446 0.977587| 10.799337 12.406100| | 6| 11.148455 13.038642| -0.353198 -0.647045| 0.988446 0.977587| 10.799337 12.406100| | 7| 12.868433 15.527160| -0.456944 -0.841137| 0.985652 0.970111| 12.418046 14.711164| | 8| 15.521642 17.350521| -0.364589 -0.685842| 0.988125 0.969175| 15.161383 16.685820| | 9| 15.521642 17.350521| -0.364589 -0.685842| 0.988125 0.969175| 15.161383 16.685820| | 10| 22.677492 24.353425| -0.514816 -0.760030| 0.974742 0.824739| 22.175679 23.726599| | 11| 30.469943 33.345579| -0.474347 -3.461483| 0.409885 0.091527| 30.275516 33.028761| | 12| 32.021518 34.316288| -1.052289 -0.846991| 0.497837 0.348224| 31.497650 34.021346| | 13| 43.258547 44.882142| -0.063558 -0.708650| 0.585533 0.110340| 43.221332 44.803949| | 14| 49.213043 51.115625| -0.825128 -1.000984| 0.940304 0.918305| 48.437172 50.196416| | 15| 49.213043 51.115625| -0.825128 -1.000984| 0.940304 0.918305| 48.437172 50.196416| | 16| 50.637329 52.421041| -1.202494 -0.349355| 0.571525 0.852268| 49.950074 52.123296| | 17| 50.637329 52.421041| -1.202494 -0.349355| 0.571525 0.852268| 49.950074 52.123296| | 18| 51.084308 52.552717| -0.336020 -1.512976| 0.856947 0.504848| 50.796356 51.788895| | 19| 51.084308 52.552717| -0.336020 -1.512976| 0.856947 0.504848| 50.796356 51.788895| | 20| 55.080280 56.327779| -0.508770 -0.603297| 0.945074 0.939182| 54.599455 55.761174| | 21| 55.080280 56.327779| -0.508770 -0.603297| 0.945074 0.939182| 54.599455 55.761174| | 22| 55.338294 57.385034| -1.873408 -1.665178| 0.519403 0.564621| 54.365241 56.444840| | 23| 57.395776 58.633833| -0.618515 -0.726540| 0.947889 0.941613| 56.809493 57.949714| | 24| 57.395776 58.633833| -0.618515 -0.726540| 0.947889 0.941613| 56.809493 57.949714| | 25| 60.081519 61.618894| -1.014217 -1.082860| 0.128851 0.684169| 59.950836 60.878034| | 26| 64.984567 66.187369| -1.025970 -1.041811| 0.882581 0.812831| 64.079066 65.340553| | 27| 64.984567 66.187369| -1.025970 -1.041811| 0.882581 0.812831| 64.079066 65.340553| | 28| 81.991399 83.086095| -0.323398 -0.374624| 0.222647 0.061201| 81.919396 83.063168| | 29| 82.283094 84.382343| -2.360536 2.443169| 0.059795 0.050696| 82.141946 84.506203| | 30| 85.040583 87.192157| 0.342462 -1.068410| 0.106621 0.104933| 85.077096 87.080045| | 31| 119.225095 120.600639| -0.565182 -0.565324| 0.711340 0.618409| 118.823058 120.251038| | 32| 119.225095 120.600639| -0.565182 -0.565324| 0.711340 0.618409| 118.823058 120.251038| | 33| 119.941753 121.415603| 0.241129 0.305051| 0.234518 0.208461| 119.998302 121.479194| | 34| 122.527302 123.855233| -0.723892 -0.890920| 0.649037 0.721989| 122.057469 123.211999| | 35| 122.527302 123.855233| -0.723892 -0.890920| 0.649037 0.721989| 122.057469 123.211999| | 36| 128.648302 129.835127| -0.749271 -0.921722| 0.688572 0.671932| 128.132374 129.215793| | 37| 162.026229 162.943499| -0.560892 -0.603885| 0.934656 0.892053| 161.501988 162.404801| | 38| 162.026229 162.943499| -0.560892 -0.603885| 0.934656 0.892053| 161.501988 162.404801| | 39| 163.513014 164.419513| -0.352168 -0.343728| 0.912583 0.917259| 163.191632 164.104225| | 40| 164.126266 165.020670| -0.753163 -0.790719| 0.957605 0.955172| 163.405034 164.265397| | 41| 164.126266 165.020670| -0.753163 -0.790719| 0.957605 0.955172| 163.405034 164.265397| | 42| 164.738047 165.623538| -0.796651 -0.837291| 0.959362 0.957058| 163.973770 164.822201| | 43| 164.738047 165.623538| -0.796651 -0.837291| 0.959362 0.957058| 163.973770 164.822201| | 44| 164.822089 165.706753| -0.798873 -0.839586| 0.959125 0.956807| 164.055869 164.903432| | 45| 164.822089 165.706753| -0.798873 -0.839586| 0.959125 0.956807| 164.055869 164.903432| | 46| 165.376520 166.258994| -0.808751 -0.848239| 0.955073 0.952499| 164.604103 165.451047| | 47| 165.376520 166.258994| -0.808751 -0.848239| 0.955073 0.952499| 164.604103 165.451047| | 48| 168.548738 169.428003| -0.892711 -0.921088| 0.916040 0.849602| 167.730979 168.645445| | 49| 168.548738 169.428003| -0.892711 -0.921088| 0.916040 0.849602| 167.730979 168.645445| | 50| 178.208486 179.162630| -1.178082 -1.203805| 0.810094 0.693110| 177.254128 178.328262| | 51| 218.422738 219.682953| -1.693847 -1.835750| 0.738537 0.773097| 217.171769 218.263740| | 52| 218.422738 219.682953| -1.693847 -1.835750| 0.738537 0.773097| 217.171769 218.263740| | 53| 220.306806 221.552186| -2.265185 -2.467003| 0.754343 0.559732| 218.598079 220.171326| | 54| 220.306806 221.552186| -2.265185 -2.467003| 0.754343 0.559732| 218.598079 220.171326| | 55| 221.857590 223.091311| -2.282688 -2.401324| 0.823371 0.815165| 219.978090 221.133834| | 56| 221.857590 223.091311| -2.282688 -2.401324| 0.823371 0.815165| 219.978090 221.133834| | 57| 223.563952 224.793441| -0.663696 -1.311815| 0.207948 0.359190| 223.425938 224.322251| | 58| 227.518762 228.713310| -3.107084 -3.168491| 0.319938 0.269800| 226.524687 227.858451| | 59| 227.518762 228.713310| -3.107084 -3.168491| 0.319938 0.269800| 226.524687 227.858451| | 60| 244.356796 245.469101| -2.658326 -2.389821| 0.453585 0.390991| 243.151020 244.534703| | 61| 261.619563 263.367303| -2.461239 -2.876774| 0.393786 0.466201| 260.650361 262.026146| | 62| 263.290004 264.736546| -2.466503 -1.745769| 0.875113 0.825489| 261.131536 263.295434| | 63| 263.517919 264.736546| -1.721677 -1.745769| 0.759936 0.825489| 262.209555 263.295434| | 64| 263.517919 264.839969| -1.721677 -2.547137| 0.759936 0.863822| 262.209555 262.639695| | 65| 264.999826 266.200610| -1.687171 -1.762582| 0.877931 0.872343| 263.518607 264.663034| | 66| 264.999826 266.200610| -1.687171 -1.762582| 0.877931 0.872343| 263.518607 264.663034| | 67| 268.645643 269.834823| -1.724175 -1.826479| 0.804074 0.803753| 267.259278 268.366785| | 68| 270.795237 272.083301| -2.484547 -2.672439| 0.641019 0.627535| 269.202595 270.406253| | 69| 612.011856 612.355521| -0.875328 -0.878376| 0.972049 0.971848| 611.160995 611.501874| | 70| 628.724907 629.078929| -2.070143 -2.081213| 0.728908 0.725166| 627.215964 627.569703| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -0.579259 eV UG0W0 HOMO-LUMO gap : -0.579259 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.015747 au RPA@UG0W0 correlation energy: -0.029272 au GM@UG0W0 total energy : -1.042390 au GM@UG0W0 correlation energy: -0.055916 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | -0.015986 | -0.435012 | | 2 | 0.025139 | 0.684080 | | 3 | 0.284434 | 7.739841 | | 4 | 0.333505 | 9.075121 | | 5 | 0.421935 | 11.481443 | | 6 | 0.441892 | 12.024500 | | 7 | 0.534427 | 14.542497 | | 8 | 0.534427 | 14.542497 | | 9 | 0.602235 | 16.387659 | | 10 | 0.602577 | 16.396947 | | 11 | 0.602577 | 16.396947 | | 12 | 0.619944 | 16.869538 | | 13 | 0.644590 | 17.540197 | | 14 | 0.733536 | 19.960535 | | 15 | 0.792496 | 21.564902 | | 16 | 0.792496 | 21.564902 | | 17 | 0.870666 | 23.692037 | | 18 | 0.870666 | 23.692037 | | 19 | 1.004388 | 27.330798 | | 20 | 1.113889 | 30.310475 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: -0.435012 eV f = 0.0000 = 0.0100 ------------------------------------------------------------- 1A -> 2B = -0.343339 1A -> 4B = 0.225690 2A -> 1B = 0.866802 2A -> 3B = 0.265546 ------------------------------------------------------------- Excitation n. 2: 0.684080 eV f = 0.0000 = 1.9963 ------------------------------------------------------------- 1A -> 1B = -0.672284 1A -> 3B = -0.238914 2A -> 2B = 0.605603 2A -> 4B = -0.337122 ------------------------------------------------------------- Excitation n. 3: 7.739841 eV f = 0.0000 = 0.1568 ------------------------------------------------------------- 1A -> 1B = 0.660185 1A -> 3B = 0.129719 1A -> 7B = 0.127346 2A -> 2B = 0.722120 ------------------------------------------------------------- Excitation n. 4: 9.075121 eV f = 0.0000 = 0.2097 ------------------------------------------------------------- 1A -> 2B = -0.778123 1A -> 4B = 0.311539 2A -> 1B = -0.468187 2A -> 3B = 0.198609 2A -> 7B = -0.182179 ------------------------------------------------------------- Excitation n. 5: 11.481443 eV f = 0.0000 = 0.9310 ------------------------------------------------------------- 1A -> 2B = -0.395295 1A -> 4B = -0.237278 2A -> 1B = 0.169278 2A -> 3B = -0.855080 2A -> 7B = -0.123165 ------------------------------------------------------------- Excitation n. 6: 12.024500 eV f = 0.0000 = 0.9682 ------------------------------------------------------------- 1A -> 1B = -0.303718 1A -> 3B = 0.455183 2A -> 2B = 0.291910 2A -> 4B = 0.771275 ------------------------------------------------------------- Excitation n. 7: 14.542497 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.263646 1A -> 9B = 0.108855 2A -> 5B = 0.901799 2A -> 6B = -0.318821 ------------------------------------------------------------- Excitation n. 8: 14.542497 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.108855 1A -> 9B = 0.263646 2A -> 5B = -0.318821 2A -> 6B = -0.901799 ------------------------------------------------------------- Excitation n. 9: 16.387659 eV f = 0.0000 = 0.9449 ------------------------------------------------------------- 1A -> 1B = -0.137863 1A -> 3B = 0.825507 1A -> 7B = 0.171971 2A -> 2B = -0.118423 2A -> 4B = -0.501988 ------------------------------------------------------------- Excitation n. 10: 16.396947 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.764052 1A -> 6B = 0.199487 2A -> 8B = -0.596616 2A -> 9B = -0.123210 ------------------------------------------------------------- Excitation n. 11: 16.396947 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.199487 1A -> 6B = -0.764052 2A -> 8B = -0.123210 2A -> 9B = 0.596616 ------------------------------------------------------------- Excitation n. 12: 16.869538 eV f = 0.0000 = 0.9997 ------------------------------------------------------------- 1A -> 2B = -0.337323 1A -> 4B = -0.515367 2A -> 3B = 0.190263 2A -> 7B = 0.752670 ------------------------------------------------------------- Excitation n. 13: 17.540197 eV f = 0.0000 = 0.8641 ------------------------------------------------------------- 1A -> 4B = 0.710302 1A -> 10B = 0.162486 2A -> 3B = -0.337067 2A -> 7B = 0.588447 ------------------------------------------------------------- Excitation n. 14: 19.960535 eV f = 0.0000 = 0.9467 ------------------------------------------------------------- 1A -> 3B = 0.161259 1A -> 7B = -0.920478 2A -> 2B = 0.109927 2A -> 4B = -0.106970 2A -> 10B = -0.309922 ------------------------------------------------------------- Excitation n. 15: 21.564902 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.604232 2A -> 8B = 0.786264 ------------------------------------------------------------- Excitation n. 16: 21.564902 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.604232 2A -> 9B = -0.786264 ------------------------------------------------------------- Excitation n. 17: 23.692037 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.904806 1A -> 9B = -0.307244 2A -> 5B = -0.267669 2A -> 6B = -0.106628 ------------------------------------------------------------- Excitation n. 18: 23.692037 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.307244 1A -> 9B = 0.904806 2A -> 5B = -0.106628 2A -> 6B = 0.267669 ------------------------------------------------------------- Excitation n. 19: 27.330798 eV f = 0.0000 = 0.9994 ------------------------------------------------------------- 1A -> 7B = -0.304147 1A -> 11B = -0.113940 2A -> 10B = 0.937456 ------------------------------------------------------------- Excitation n. 20: 30.310475 eV f = 0.0000 = 0.9992 ------------------------------------------------------------- 1A -> 4B = 0.115532 1A -> 10B = -0.948019 2A -> 7B = 0.160374 2A -> 11B = 0.226427 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 = -0.9864748096 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.489 seconds Total CPU time for QuAcK = 17.989 seconds