210 significant shell pairs computed in 0.000101 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.108625 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 5.8581509889 ------------------ Nuclear repulsion energy = 0.1707023260 ------------------ 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 = 0.917 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9911037351 | -0.6242139935 | 1.000000 | | 2 | -0.9984551748 | -0.6261354235 | 0.016428 | | 3 | -0.9993072098 | -0.6263624835 | 0.006692 | | 4 | -0.9994240126 | -0.6264247154 | 0.002683 | | 5 | -0.9994411001 | -0.6264489902 | 0.001067 | | 6 | -0.9994436628 | -0.6264588873 | 0.000423 | | 7 | -0.9994440516 | -0.6264628860 | 0.000167 | | 8 | -0.9994441110 | -0.6264644850 | 0.000066 | | 9 | -0.9994441201 | -0.6264651202 | 0.000026 | | 10 | -0.9994441215 | -0.6264653717 | 0.000010 | | 11 | -0.9994441217 | -0.6264654710 | 0.000004 | | 12 | -0.9994441217 | -0.6264655102 | 0.000002 | | 13 | -0.9994441217 | -0.6264655256 | 0.000001 | | 14 | -0.9994441217 | -0.6264655317 | 0.000000 | | 15 | -0.9994441218 | -0.6264655341 | 0.000000 | | 16 | -0.9994441218 | -0.6264655351 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.3401463823 au One-electron a energy: -1.3401463823 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.0035667961 au Kinetic a energy: 1.0035667961 au Kinetic b energy: 0.0000000000 au Potential energy: -2.3437131783 au Potential a energy: -2.3437131783 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.1699999345 au Two-electron aa energy: 0.1699999345 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.7964654696 au Hartree aa energy: 0.7964654696 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6264655351 au Exchange a energy: -0.6264655351 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.1701464478 au Nuclear repulsion: 0.1707023260 au UHF energy: -0.9994441218 au ------------------------------------------------- UHF HOMO a energy: -13.311798 eV UHF LUMO a energy: 6.403027 eV UHF HOMOa-LUMOa gap: 19.714826 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: 0.772118 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 -0.70249921 0.72828940 0.00927437 -0.07963797 0.14424931 2 0.00374938 -0.00313984 0.15281145 -0.18681382 0.06043456 3 0.00555152 -0.00456163 -1.72782403 1.93456755 -0.56952532 4 0.00701258 0.00345029 1.26005705 -1.62412388 0.27184506 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 -0.00049974 -0.00027047 0.00516808 0.03301432 -0.53684706 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 0.00130726 0.00042598 -0.01425961 -0.11358286 1.94314530 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 -0.00167009 -0.00160617 0.03276644 0.08754233 -1.04371154 14 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-0.02521763 3.21701383 -3.34101606 59 0.00383144 -0.00002580 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 0.02405617 3.23136857 -3.33318437 61 0.02434619 3.61560601 0.00000000 0.00000000 0.00000000 62 -1.61694816 0.01088795 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 -1.72069764 -0.04577138 -0.00275164 64 0.01088795 1.61694816 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.01089429 1.61789007 0.00000000 0.00000000 0.00000000 67 -3.61560601 0.02434619 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 -1.72069764 -0.04577138 -0.00275164 69 -1.61789007 0.01089429 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 -3.85967655 -0.11002909 -0.01320187 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.51094694 2 -0.48919957 3 0.23530692 4 0.26097087 5 0.40585990 6 0.46339718 7 0.46339718 8 0.49337494 9 0.49337494 10 0.61277544 11 1.10345812 12 1.14638153 13 1.75685227 14 1.80438901 15 1.80438901 16 1.84709064 17 1.84709064 18 1.93158827 19 2.06688221 20 2.06688221 21 2.06825466 22 2.06825466 23 2.06846391 24 2.06846391 25 2.07077920 26 2.07118311 27 2.07118311 28 2.15694313 29 3.02464626 30 3.09407503 31 4.40359745 32 4.41238093 33 4.41238093 34 4.45172537 35 4.45172537 36 4.57293098 37 6.05540357 38 6.05540357 39 6.05541696 40 6.05541696 41 6.05541782 42 6.05541782 43 6.05541845 44 6.05541845 45 6.05545856 46 6.05545856 47 6.05545862 48 6.05545862 49 6.05592289 50 6.05677931 51 8.11823322 52 8.12040098 53 8.12040098 54 8.12141461 55 8.12141461 56 8.12152573 57 8.12152573 58 8.12267016 59 8.12267016 60 8.13951205 61 9.61705054 62 9.66473219 63 9.69185144 64 9.69185144 65 9.69567012 66 9.71069925 67 9.71069925 68 9.76461783 69 22.19657252 70 22.68928007 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 0.02837480 2 0.07172648 3 0.35940817 4 0.36099541 5 0.46989534 6 0.52909908 7 0.52909908 8 0.56054341 9 0.56054341 10 0.68203836 11 1.19796079 12 1.24275468 13 1.82895168 14 1.87412508 15 1.87412508 16 1.91542074 17 1.91542074 18 1.99084049 19 2.11188012 20 2.11188012 21 2.11312861 22 2.11312861 23 2.11332780 24 2.11332780 25 2.11601706 26 2.11601706 27 2.11657839 28 2.20614585 29 3.10163008 30 3.16889943 31 4.45263377 32 4.46103106 33 4.46103106 34 4.49969535 35 4.49969535 36 4.61880918 37 6.08717904 38 6.08717904 39 6.08718347 40 6.08718347 41 6.08718863 42 6.08718863 43 6.08718876 44 6.08718876 45 6.08723308 46 6.08723308 47 6.08723314 48 6.08723314 49 6.08770119 50 6.08852864 51 8.16255378 52 8.16467480 53 8.16467480 54 8.16567010 55 8.16567010 56 8.16577866 57 8.16577866 58 8.16690599 59 8.16690599 60 8.18361747 61 9.67854711 62 9.72652036 63 9.73511079 64 9.73511079 65 9.73977213 66 9.75374786 67 9.75374786 68 9.80704447 69 22.20859819 70 22.70142936 Total CPU time for UHF = 1.268 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.155 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 | 0.743384 | 20.228512 | | 2 | 0.751777 | 20.456892 | | 3 | 0.792857 | 21.574747 | | 4 | 0.801144 | 21.800251 | | 5 | 0.917907 | 24.977516 | | 6 | 0.947281 | 25.776836 | | 7 | 0.968588 | 26.356632 | | 8 | 0.968588 | 26.356632 | | 9 | 0.978291 | 26.620659 | | 10 | 0.978291 | 26.620659 | | 11 | 1.046464 | 28.475727 | | 12 | 1.046464 | 28.475727 | | 13 | 1.047853 | 28.513542 | | 14 | 1.047853 | 28.513542 | | 15 | 1.143103 | 31.105407 | | 16 | 1.157425 | 31.495139 | | 17 | 1.613978 | 43.918568 | | 18 | 1.623269 | 44.171399 | | 19 | 1.704249 | 46.374969 | | 20 | 1.713418 | 46.624485 | ------------------------------------------------------------- *** 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| -13.903575 0.772118| 0.032848 -0.729793| 0.964314 0.983131| -13.871899 0.054635| | 2| -13.311798 1.951777| 0.010273 -0.832650| 0.964244 0.980536| -13.301893 1.135333| | 3| 6.403027 9.779995| -0.174659 -1.048070| 0.993326 0.967820| 6.229534 8.765652| | 4| 7.101379 9.823185| -0.135361 -0.933538| 0.994930 0.971024| 6.966705 8.916697| | 5| 11.044011 12.786503| -0.262488 -0.532191| 0.991184 0.980130| 10.783837 12.264888| | 6| 12.609680 14.397519| -0.282417 -0.558974| 0.990814 0.979350| 12.329857 13.850089| | 7| 12.609680 14.397519| -0.282417 -0.558974| 0.990814 0.979350| 12.329857 13.850089| | 8| 13.425416 15.253163| -0.303780 -0.595603| 0.990124 0.977321| 13.124636 14.671068| | 9| 13.425416 15.253163| -0.303780 -0.595603| 0.990124 0.977321| 13.124636 14.671068| | 10| 16.674469 18.559209| -0.395590 -0.755383| 0.986524 0.959849| 16.284210 17.834156| | 11| 30.026625 32.598174| -0.303953 0.539945| 0.692570 0.360227| 29.816116 32.792677| | 12| 31.194630 33.817077| -0.652397 -0.488541| 0.655704 0.674771| 30.766850 33.487424| | 13| 47.806385 49.768310| -0.983878 -1.202456| 0.556918 0.435151| 47.258447 49.245060| | 14| 49.099926 50.997541| -0.814704 -0.998763| 0.947756 0.931828| 48.327785 50.066866| | 15| 49.099926 50.997541| -0.814704 -0.998763| 0.947756 0.931828| 48.327785 50.066866| | 16| 50.261896 52.121253| -0.893039 -1.097605| 0.944827 0.929511| 49.418129 51.101017| | 17| 50.261896 52.121253| -0.893039 -1.097605| 0.944827 0.929511| 49.418129 51.101017| | 18| 52.561194 54.173529| -0.839224 -1.065553| 0.826368 0.610694| 51.867686 53.522803| | 19| 56.242730 57.467185| -0.551891 -0.642428| 0.935731 0.940022| 55.726308 56.863289| | 20| 56.242730 57.467185| -0.551891 -0.642428| 0.935731 0.940022| 55.726308 56.863289| | 21| 56.280076 57.501158| -0.565027 -0.665216| 0.955505 0.950732| 55.740190 56.868717| | 22| 56.280076 57.501158| -0.565027 -0.665216| 0.955505 0.950732| 55.740190 56.868717| | 23| 56.285770 57.506579| -0.561733 -0.661613| 0.955251 0.950445| 55.749174 56.877752| | 24| 56.285770 57.506579| -0.561733 -0.661613| 0.955251 0.950445| 55.749174 56.877752| | 25| 56.348772 57.579757| -0.528672 -0.625446| 0.772661 0.936537| 55.940288 56.994004| | 26| 56.359763 57.579757| -0.545808 -0.625446| 0.876681 0.936537| 55.881263 56.994004| | 27| 56.359763 57.595032| -0.545808 -0.711593| 0.876681 0.888273| 55.881263 56.962943| | 28| 58.693412 60.032286| -0.709222 -0.619298| 0.831421 0.511665| 58.103750 59.715413| | 29| 82.304817 84.399653| 0.444058 0.213384| 0.509040 0.527577| 82.530861 84.512230| | 30| 84.194070 86.230146| 0.466512 0.375179| 0.306733 0.440114| 84.337165 86.395267| | 31| 119.827990 121.162336| -0.528049 -0.547813| 0.849991 0.859497| 119.379153 120.691493| | 32| 120.067001 121.390838| -0.677615 -0.710195| 0.811024 0.899675| 119.517439 120.751894| | 33| 120.067001 121.390838| -0.677615 -0.710195| 0.811024 0.899675| 119.517439 120.751894| | 34| 121.137617 122.442947| -0.711133 -0.757997| 0.846795 0.820772| 120.535434 121.820804| | 35| 121.137617 122.442947| -0.711133 -0.757997| 0.846795 0.820772| 120.535434 121.820804| | 36| 124.435790 125.684200| -0.766882 -0.835076| 0.925078 0.912483| 123.726365 124.922207| | 37| 164.775924 165.640579| -0.763241 -0.801476| 0.959260 0.957471| 164.043777 164.873188| | 38| 164.775924 165.640579| -0.763241 -0.801476| 0.959260 0.957471| 164.043777 164.873188| | 39| 164.776288 165.640699| -0.765389 -0.801628| 0.959927 0.957569| 164.041571 164.873085| | 40| 164.776288 165.640699| -0.765389 -0.801628| 0.959927 0.957569| 164.041571 164.873085| | 41| 164.776312 165.640840| -0.763300 -0.803874| 0.959693 0.957793| 164.043778 164.870894| | 42| 164.776312 165.640840| -0.763300 -0.803874| 0.959693 0.957793| 164.043778 164.870894| | 43| 164.776329 165.640843| -0.765437 -0.803911| 0.959927 0.957794| 164.041565 164.870862| | 44| 164.776329 165.640843| -0.765437 -0.803911| 0.959927 0.957794| 164.041565 164.870862| | 45| 164.777420 165.642049| -0.766622 -0.805189| 0.960040 0.957910| 164.041433 164.870751| | 46| 164.777420 165.642049| -0.766622 -0.805189| 0.960040 0.957910| 164.041433 164.870751| | 47| 164.777422 165.642051| -0.766623 -0.805189| 0.960040 0.957910| 164.041434 164.870752| | 48| 164.777422 165.642051| -0.766623 -0.805189| 0.960040 0.957910| 164.041434 164.870752| | 49| 164.790055 165.654787| -0.761114 -0.799446| 0.958597 0.957261| 164.060454 164.889508| | 50| 164.813360 165.677303| -0.764063 -0.801526| 0.958076 0.955919| 164.081330 164.911109| | 51| 220.908378 222.114402| -2.125617 -2.247304| 0.699296 0.732797| 219.421943 220.467584| | 52| 220.967366 222.172118| -2.207445 -2.302691| 0.863148 0.855407| 219.062014 220.202379| | 53| 220.967366 222.172118| -2.207445 -2.302691| 0.863148 0.855407| 219.062014 220.202379| | 54| 220.994948 222.199201| -2.235146 -2.330858| 0.864924 0.857913| 219.061717 220.199528| | 55| 220.994948 222.199201| -2.235146 -2.330858| 0.864924 0.857913| 219.061717 220.199528| | 56| 220.997972 222.202155| -2.235473 -2.331195| 0.864867 0.857854| 219.064584 220.202331| | 57| 220.997972 222.202155| -2.235473 -2.331195| 0.864867 0.857854| 219.064584 220.202331| | 58| 221.029113 222.232831| -2.215725 -2.311175| 0.862801 0.854676| 219.117385 220.257525| | 59| 221.029113 222.232831| -2.215725 -2.311175| 0.862801 0.854676| 219.117385 220.257525| | 60| 221.487404 222.687574| -2.253330 -2.350396| 0.847041 0.838173| 219.578741 220.717536| | 61| 261.693275 263.366682| -2.702943 -2.824287| 0.875660 0.865348| 259.326416 260.922691| | 62| 262.990758 264.672100| -2.563694 -2.885955| 0.394543 0.736613| 261.979270 262.546269| | 63| 263.728711 264.905858| -1.687854 -1.754931| 0.929238 0.926036| 262.160292 263.280729| | 64| 263.728711 264.905858| -1.687854 -1.754931| 0.929238 0.926036| 262.160292 263.280729| | 65| 263.832622 265.032699| -1.683640 -1.774922| 0.908060 0.885531| 262.303776 263.460951| | 66| 264.241586 265.412998| -1.724782 -1.793518| 0.925293 0.922849| 262.645658 263.757852| | 67| 264.241586 265.412998| -1.724782 -1.793518| 0.925293 0.922849| 262.645658 263.757852| | 68| 265.708785 266.863273| -1.779293 -1.849370| 0.887113 0.888693| 264.130351 265.219751| | 69| 603.999503 604.326738| -0.816905 -0.819771| 0.973978 0.973773| 603.203855 603.528467| | 70| 617.406758 617.737358| -1.577985 -1.606483| 0.887208 0.857492| 616.006758 616.359811| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: 0.054635 eV UG0W0 HOMO-LUMO gap : 0.054635 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.027793 au RPA@UG0W0 correlation energy: -0.028349 au GM@UG0W0 total energy : -1.053710 au GM@UG0W0 correlation energy: -0.054266 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.022653 | 0.616422 | | 2 | 0.023925 | 0.651039 | | 3 | 0.345601 | 9.404287 | | 4 | 0.346832 | 9.437781 | | 5 | 0.458933 | 12.488203 | | 6 | 0.460726 | 12.536990 | | 7 | 0.577814 | 15.723125 | | 8 | 0.588299 | 16.008438 | | 9 | 0.596341 | 16.227273 | | 10 | 0.596341 | 16.227273 | | 11 | 0.598483 | 16.285542 | | 12 | 0.598483 | 16.285542 | | 13 | 0.682176 | 18.562963 | | 14 | 0.682554 | 18.573254 | | 15 | 0.858454 | 23.359710 | | 16 | 0.858454 | 23.359710 | | 17 | 0.860988 | 23.428687 | | 18 | 0.860988 | 23.428687 | | 19 | 0.894333 | 24.336050 | | 20 | 0.908262 | 24.715074 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 0.616422 eV f = 0.0000 = 0.0034 ------------------------------------------------------------- 1A -> 2B = 0.597675 1A -> 4B = 0.261894 2A -> 1B = 0.691485 2A -> 3B = -0.297931 ------------------------------------------------------------- Excitation n. 2: 0.651039 eV f = 0.0000 = 1.9968 ------------------------------------------------------------- 1A -> 1B = -0.647244 1A -> 3B = 0.285420 2A -> 2B = -0.644974 2A -> 4B = -0.275986 ------------------------------------------------------------- Excitation n. 3: 9.404287 eV f = 0.0000 = 0.2385 ------------------------------------------------------------- 1A -> 1B = -0.735619 1A -> 5B = 0.130097 2A -> 2B = 0.648780 ------------------------------------------------------------- Excitation n. 4: 9.437781 eV f = 0.0000 = 0.2602 ------------------------------------------------------------- 1A -> 2B = -0.665187 1A -> 4B = -0.143151 2A -> 1B = 0.703267 2A -> 3B = 0.157609 2A -> 5B = -0.122505 ------------------------------------------------------------- Excitation n. 5: 12.488203 eV f = 0.0000 = 0.9885 ------------------------------------------------------------- 1A -> 1B = -0.183941 1A -> 3B = -0.610783 1A -> 5B = -0.106787 2A -> 2B = -0.379309 2A -> 4B = 0.647805 ------------------------------------------------------------- Excitation n. 6: 12.536990 eV f = 0.0000 = 0.9538 ------------------------------------------------------------- 1A -> 2B = 0.424960 1A -> 4B = -0.564909 2A -> 1B = 0.149883 2A -> 3B = 0.669354 2A -> 5B = 0.111824 ------------------------------------------------------------- Excitation n. 7: 15.723125 eV f = 0.0000 = 0.9065 ------------------------------------------------------------- 1A -> 2B = -0.116725 1A -> 4B = -0.311106 1A -> 10B = 0.381173 2A -> 3B = -0.337813 2A -> 5B = 0.789542 ------------------------------------------------------------- Excitation n. 8: 16.008438 eV f = 0.0000 = 0.8936 ------------------------------------------------------------- 1A -> 3B = -0.402047 1A -> 5B = 0.744910 2A -> 2B = -0.123008 2A -> 4B = -0.304151 2A -> 10B = 0.411263 ------------------------------------------------------------- Excitation n. 9: 16.227273 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.612477 1A -> 9B = -0.169431 2A -> 7B = 0.768550 ------------------------------------------------------------- Excitation n. 10: 16.227273 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.169431 1A -> 9B = 0.612477 2A -> 6B = 0.768550 ------------------------------------------------------------- Excitation n. 11: 16.285542 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.174032 1A -> 7B = -0.691999 2A -> 8B = 0.696689 ------------------------------------------------------------- Excitation n. 12: 16.285542 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.691999 1A -> 7B = -0.174032 2A -> 9B = 0.696689 ------------------------------------------------------------- Excitation n. 13: 18.562963 eV f = 0.0000 = 0.8961 ------------------------------------------------------------- 1A -> 4B = 0.693888 1A -> 10B = 0.123206 2A -> 3B = 0.553374 2A -> 5B = 0.435720 ------------------------------------------------------------- Excitation n. 14: 18.573254 eV f = 0.0000 = 0.9009 ------------------------------------------------------------- 1A -> 3B = 0.597321 1A -> 5B = 0.467241 2A -> 4B = 0.623756 2A -> 10B = 0.170816 ------------------------------------------------------------- Excitation n. 15: 23.359710 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.366149 1A -> 7B = 0.595345 2A -> 8B = 0.684032 2A -> 9B = -0.208435 ------------------------------------------------------------- Excitation n. 16: 23.359710 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.595345 1A -> 7B = 0.366149 2A -> 8B = 0.208435 2A -> 9B = 0.684032 ------------------------------------------------------------- Excitation n. 17: 23.428687 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.761202 1A -> 9B = 0.116164 2A -> 7B = 0.634367 ------------------------------------------------------------- Excitation n. 18: 23.428687 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.116164 1A -> 9B = 0.761202 2A -> 6B = -0.634367 ------------------------------------------------------------- Excitation n. 19: 24.336050 eV f = 0.0000 = 0.9940 ------------------------------------------------------------- 1A -> 5B = -0.444031 2A -> 10B = 0.889614 ------------------------------------------------------------- Excitation n. 20: 24.715074 eV f = 0.0000 = 0.9937 ------------------------------------------------------------- 1A -> 10B = 0.910723 2A -> 5B = -0.397383 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 = -0.9994441218 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.491 seconds Total CPU time for QuAcK = 17.832 seconds