210 significant shell pairs computed in 0.000113 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.027543 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 6.2360962140 ------------------ Nuclear repulsion energy = 0.1603567305 ------------------ 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 = 0.909 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9921104126 | -0.6229967673 | 1.000000 | | 2 | -0.9987828106 | -0.6253929225 | 0.014483 | | 3 | -0.9995293346 | -0.6257274077 | 0.005911 | | 4 | -0.9996310719 | -0.6258271467 | 0.002372 | | 5 | -0.9996460007 | -0.6258657297 | 0.000944 | | 6 | -0.9996482489 | -0.6258812386 | 0.000374 | | 7 | -0.9996485910 | -0.6258874622 | 0.000148 | | 8 | -0.9996486433 | -0.6258899467 | 0.000059 | | 9 | -0.9996486513 | -0.6258909347 | 0.000023 | | 10 | -0.9996486526 | -0.6258913266 | 0.000009 | | 11 | -0.9996486528 | -0.6258914818 | 0.000004 | | 12 | -0.9996486528 | -0.6258915432 | 0.000001 | | 13 | -0.9996486528 | -0.6258915674 | 0.000001 | | 14 | -0.9996486528 | -0.6258915770 | 0.000000 | | 15 | -0.9996486528 | -0.6258915808 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.3199695555 au One-electron a energy: -1.3199695555 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.0020617175 au Kinetic a energy: 1.0020617175 au Kinetic b energy: 0.0000000000 au Potential energy: -2.3220312730 au Potential a energy: -2.3220312730 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.1599641722 au Two-electron aa energy: 0.1599641722 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.7858557530 au Hartree aa energy: 0.7858557530 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6258915808 au Exchange a energy: -0.6258915808 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.1600053833 au Nuclear repulsion: 0.1603567305 au UHF energy: -0.9996486528 au ------------------------------------------------- UHF HOMO a energy: -13.389914 eV UHF LUMO a energy: 6.252522 eV UHF HOMOa-LUMOa gap: 19.642435 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: 0.813505 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 -0.70504572 0.72535704 0.00185776 0.08198986 -0.10094016 2 0.00353651 -0.00337872 -0.14565779 0.19097165 -0.04091137 3 0.00602293 -0.00467677 1.66805397 -1.94932119 0.51430390 4 0.00505459 0.00139504 -1.25127145 1.59195737 -0.29193083 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 -0.00040873 -0.00032110 -0.03146220 -0.04814340 0.56113875 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 0.00110646 0.00076491 0.11090210 0.17017691 -2.03002376 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 -0.00114287 -0.00119192 -0.07917111 -0.11725297 1.06741753 14 -0.00050637 0.00050837 -0.01585465 0.01722301 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0.00000000 0.00000000 62 -1.30633731 -0.94466609 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 1.70269634 -0.03283745 0.01648686 64 0.94466609 -1.30633731 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.94488253 -1.30663662 0.00000000 0.00000000 0.00000000 67 -2.92105904 -2.11233759 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 1.70269634 -0.03283745 0.01648686 69 -1.30663662 -0.94488253 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 3.81303135 -0.07474259 0.03657407 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.50797095 2 -0.49207025 3 0.22977593 4 0.26170954 5 0.42315046 6 0.46894394 7 0.46894394 8 0.48778099 9 0.48778099 10 0.58077112 11 1.11944143 12 1.13507977 13 1.75137064 14 1.81119009 15 1.81119009 16 1.84028381 17 1.84028381 18 1.94102087 19 2.06778704 20 2.06778704 21 2.06826683 22 2.06826683 23 2.06832107 24 2.06832107 25 2.06905963 26 2.06905963 27 2.07040649 28 2.10535817 29 3.03319671 30 3.08261238 31 4.37489245 32 4.41715131 33 4.41715131 34 4.44557686 35 4.44557686 36 4.56396209 37 6.05526673 38 6.05526673 39 6.05527161 40 6.05527161 41 6.05528181 42 6.05528181 43 6.05528241 44 6.05528241 45 6.05530417 46 6.05530417 47 6.05530433 48 6.05530433 49 6.05540466 50 6.05567723 51 8.12093703 52 8.12093703 53 8.12097520 54 8.12123628 55 8.12123628 56 8.12126318 57 8.12126318 58 8.12156202 59 8.12156202 60 8.12866754 61 9.62267373 62 9.65653884 63 9.67830024 64 9.69379186 65 9.69379186 66 9.70771439 67 9.70771439 68 9.76380922 69 22.21886393 70 22.65168035 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 0.02989574 2 0.06801114 3 0.35512230 4 0.36091760 5 0.48665018 6 0.53484844 7 0.53484844 8 0.55464975 9 0.55464975 10 0.65049554 11 1.21313574 12 1.23129821 13 1.82311624 14 1.88060935 15 1.88060935 16 1.90884735 17 1.90884735 18 2.00326248 19 2.11268469 20 2.11268469 21 2.11310697 22 2.11310697 23 2.11315685 24 2.11315685 25 2.11385458 26 2.11385458 27 2.11560012 28 2.15277897 29 3.10969244 30 3.15780608 31 4.42421612 32 4.46565878 33 4.46565878 34 4.49360431 35 4.49360431 36 4.61008501 37 6.08701401 38 6.08701401 39 6.08701443 40 6.08701443 41 6.08702763 42 6.08702763 43 6.08702780 44 6.08702780 45 6.08705207 46 6.08705207 47 6.08705224 48 6.08705224 49 6.08715364 50 6.08741299 51 8.16515689 52 8.16515689 53 8.16521077 54 8.16544833 55 8.16544833 56 8.16547419 57 8.16547419 58 8.16576563 59 8.16576563 60 8.17280787 61 9.68309212 62 9.71834134 63 9.72348622 64 9.73698178 65 9.73698178 66 9.75074977 67 9.75074977 68 9.80623038 69 22.23086987 70 22.66378447 Total CPU time for UHF = 1.180 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 14.544 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 | 0.740522 | 20.150640 | | 2 | 0.748685 | 20.372757 | | 3 | 0.790733 | 21.516945 | | 4 | 0.798690 | 21.733465 | | 5 | 0.937853 | 25.520272 | | 6 | 0.959205 | 26.101304 | | 7 | 0.973671 | 26.494933 | | 8 | 0.973671 | 26.494933 | | 9 | 0.978397 | 26.623525 | | 10 | 0.978397 | 26.623525 | | 11 | 1.043306 | 28.389796 | | 12 | 1.043306 | 28.389796 | | 13 | 1.045441 | 28.447896 | | 14 | 1.045441 | 28.447896 | | 15 | 1.115068 | 30.342545 | | 16 | 1.123750 | 30.578785 | | 17 | 1.624411 | 44.202474 | | 18 | 1.627359 | 44.282696 | | 19 | 1.704387 | 46.378745 | | 20 | 1.707225 | 46.455953 | ------------------------------------------------------------- *** 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| -13.822594 0.813505| 0.025405 -0.713348| 0.964519 0.983547| -13.798090 0.111894| | 2| -13.389914 1.850677| 0.009787 -0.829760| 0.964288 0.980649| -13.380477 1.036975| | 3| 6.252522 9.663370| -0.169783 -1.064965| 0.993481 0.967359| 6.083845 8.633167| | 4| 7.121479 9.821068| -0.135039 -0.916503| 0.994948 0.971501| 6.987122 8.930685| | 5| 11.514511 13.242426| -0.256902 -0.525208| 0.991451 0.980139| 11.259805 12.727649| | 6| 12.760614 14.553967| -0.281936 -0.560532| 0.990847 0.979174| 12.481259 14.005108| | 7| 12.760614 14.553967| -0.281936 -0.560532| 0.990847 0.979174| 12.481259 14.005108| | 8| 13.273197 15.092788| -0.296252 -0.584626| 0.990381 0.977883| 12.979795 14.521092| | 9| 13.273197 15.092788| -0.296252 -0.584626| 0.990381 0.977883| 12.979795 14.521092| | 10| 15.803587 17.700885| -0.371503 -0.722754| 0.987552 0.964548| 15.436709 17.003755| | 11| 30.461553 33.011105| -0.482027 -0.149550| 0.787418 0.529748| 30.081996 32.931881| | 12| 30.887094 33.505331| -0.598995 -0.302941| 0.797583 0.457741| 30.409345 33.366663| | 13| 47.657223 49.609520| -0.636984 -0.761178| 0.894319 0.873010| 47.087556 48.945003| | 14| 49.284993 51.173987| -0.823206 -1.009821| 0.948895 0.932962| 48.503857 50.231862| | 15| 49.284993 51.173987| -0.823206 -1.009821| 0.948895 0.932962| 48.503857 50.231862| | 16| 50.076673 51.942382| -0.873295 -1.074601| 0.946242 0.930706| 49.250324 50.942245| | 17| 50.076673 51.942382| -0.873295 -1.074601| 0.946242 0.930706| 49.250324 50.942245| | 18| 52.817868 54.511549| -0.932118 -1.159789| 0.728360 0.781658| 52.138951 53.604990| | 19| 56.267351 57.489079| -0.547950 -0.644281| 0.950103 0.946584| 55.746742 56.879213| | 20| 56.267351 57.489079| -0.547950 -0.644281| 0.950103 0.946584| 55.746742 56.879213| | 21| 56.280407 57.500569| -0.561559 -0.661655| 0.955647 0.950881| 55.743755 56.871414| | 22| 56.280407 57.500569| -0.561559 -0.661655| 0.955647 0.950881| 55.743755 56.871414| | 23| 56.281883 57.501927| -0.559627 -0.659548| 0.955512 0.950729| 55.747153 56.874876| | 24| 56.281883 57.501927| -0.559627 -0.659548| 0.955512 0.950729| 55.747153 56.874876| | 25| 56.301980 57.520913| -0.534034 -0.630102| 0.950368 0.946208| 55.794451 56.924705| | 26| 56.301980 57.520913| -0.534034 -0.630102| 0.950368 0.946208| 55.794451 56.924705| | 27| 56.338630 57.568411| -0.612755 -0.668887| 0.778572 0.931209| 55.861556 56.945538| | 28| 57.289714 58.580100| -0.628689 -0.845910| 0.656466 0.637010| 56.877000 58.041247| | 29| 82.537486 84.619041| 0.000195 -0.196611| 0.421845 0.352190| 82.537569 84.549797| | 30| 83.882155 85.928280| 0.829327 0.358978| 0.422272 0.565508| 84.232357 86.131286| | 31| 119.046887 120.389053| -0.550370 -0.571892| 0.767129 0.778641| 118.624683 119.943754| | 32| 120.196810 121.516765| -0.691378 -0.726233| 0.793206 0.896067| 119.648404 120.866012| | 33| 120.196810 121.516765| -0.691378 -0.726233| 0.793206 0.896067| 119.648404 120.866012| | 34| 120.970308 122.277201| -0.700637 -0.787842| 0.809692 0.854114| 120.403008 121.604294| | 35| 120.970308 122.277201| -0.700637 -0.787842| 0.809692 0.854114| 120.403008 121.604294| | 36| 124.191734 125.446803| -0.811854 -0.876870| 0.879518 0.915144| 123.477694 124.644341| | 37| 164.772200 165.636088| -0.762769 -0.801122| 0.959617 0.957690| 164.040234 164.868861| | 38| 164.772200 165.636088| -0.762769 -0.801122| 0.959617 0.957690| 164.040234 164.868861| | 39| 164.772333 165.636099| -0.762845 -0.801203| 0.959844 0.957709| 164.040120 164.868780| | 40| 164.772333 165.636099| -0.762845 -0.801203| 0.959844 0.957709| 164.040120 164.868780| | 41| 164.772611 165.636459| -0.763832 -0.802281| 0.959984 0.957856| 164.039345 164.867989| | 42| 164.772611 165.636459| -0.763832 -0.802281| 0.959984 0.957856| 164.039345 164.867989| | 43| 164.772627 165.636463| -0.763849 -0.802281| 0.959984 0.957856| 164.039345 164.867993| | 44| 164.772627 165.636463| -0.763849 -0.802281| 0.959984 0.957856| 164.039345 164.867993| | 45| 164.773219 165.637124| -0.764549 -0.803048| 0.960061 0.957936| 164.039206 164.867855| | 46| 164.773219 165.637124| -0.764549 -0.803048| 0.960061 0.957936| 164.039206 164.867855| | 47| 164.773224 165.637128| -0.764549 -0.803047| 0.960061 0.957936| 164.039210 164.867860| | 48| 164.773224 165.637128| -0.764549 -0.803047| 0.960061 0.957936| 164.039210 164.867860| | 49| 164.775954 165.639887| -0.761917 -0.800397| 0.959706 0.957606| 164.044737 164.873422| | 50| 164.783371 165.646945| -0.763439 -0.801427| 0.958477 0.957015| 164.051632 164.879967| | 51| 220.981952 222.185236| -2.224067 -2.319774| 0.862660 0.855184| 219.063339 220.201404| | 52| 220.981952 222.185236| -2.224067 -2.319774| 0.862660 0.855184| 219.063339 220.201404| | 53| 220.982991 222.186702| -2.198672 -2.308621| 0.803751 0.825664| 219.215806 220.280558| | 54| 220.990095 222.193167| -2.237716 -2.333323| 0.864735 0.857732| 219.055063 220.191801| | 55| 220.990095 222.193167| -2.237716 -2.333323| 0.864735 0.857732| 219.055063 220.191801| | 56| 220.990827 222.193870| -2.237758 -2.333363| 0.864721 0.857717| 219.055792 220.192504| | 57| 220.990827 222.193870| -2.237758 -2.333363| 0.864721 0.857717| 219.055792 220.192504| | 58| 220.998959 222.201801| -2.226389 -2.322267| 0.862644 0.855253| 219.078378 220.215676| | 59| 220.998959 222.201801| -2.226389 -2.322267| 0.862644 0.855253| 219.078378 220.215676| | 60| 221.192310 222.393430| -2.242064 -2.338481| 0.853122 0.844781| 219.279555 220.417926| | 61| 261.846289 263.490358| -2.710173 -2.783991| 0.859913 0.815913| 259.515777 261.218863| | 62| 262.767806 264.449538| -2.629675 -2.890110| 0.559531 0.797152| 261.296421 262.145680| | 63| 263.359964 264.589537| -1.701227 -1.850279| 0.915529 0.889653| 261.802441 262.943431| | 64| 263.781512 264.956770| -1.691461 -1.758853| 0.929847 0.926813| 262.208713 263.326643| | 65| 263.781512 264.956770| -1.691461 -1.758853| 0.929847 0.926813| 262.208713 263.326643| | 66| 264.160364 265.331416| -1.717836 -1.786251| 0.928625 0.925283| 262.565139 263.678629| | 67| 264.160364 265.331416| -1.717836 -1.786251| 0.928625 0.925283| 262.565139 263.678629| | 68| 265.686782 266.841120| -1.794763 -1.867445| 0.907334 0.910741| 264.058333 265.140361| | 69| 604.606083 604.932782| -0.828438 -0.831384| 0.973437 0.973228| 603.799652 604.123655| | 70| 616.383618 616.712988| -1.428940 -1.440236| 0.912484 0.909880| 615.079734 615.402546| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: 0.111894 eV UG0W0 HOMO-LUMO gap : 0.111894 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.027972 au RPA@UG0W0 correlation energy: -0.028324 au GM@UG0W0 total energy : -1.053858 au GM@UG0W0 correlation energy: -0.054209 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.023293 | 0.633843 | | 2 | 0.023955 | 0.651845 | | 3 | 0.353975 | 9.632152 | | 4 | 0.354348 | 9.642294 | | 5 | 0.458840 | 12.485675 | | 6 | 0.460022 | 12.517826 | | 7 | 0.577758 | 15.721603 | | 8 | 0.583572 | 15.879807 | | 9 | 0.597621 | 16.262085 | | 10 | 0.597621 | 16.262085 | | 11 | 0.598587 | 16.288386 | | 12 | 0.598587 | 16.288386 | | 13 | 0.696231 | 18.945420 | | 14 | 0.696418 | 18.950505 | | 15 | 0.867898 | 23.616711 | | 16 | 0.867898 | 23.616711 | | 17 | 0.869043 | 23.647856 | | 18 | 0.869043 | 23.647856 | | 19 | 0.885923 | 24.107202 | | 20 | 0.894011 | 24.327281 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 0.633843 eV f = 0.0000 = 0.0033 ------------------------------------------------------------- 1A -> 2B = 0.613138 1A -> 4B = 0.261363 2A -> 1B = -0.675716 2A -> 3B = 0.302070 ------------------------------------------------------------- Excitation n. 2: 0.651845 eV f = 0.0000 = 1.9968 ------------------------------------------------------------- 1A -> 1B = -0.642992 1A -> 3B = 0.291832 2A -> 2B = 0.647745 2A -> 4B = 0.271488 ------------------------------------------------------------- Excitation n. 3: 9.632152 eV f = 0.0000 = 0.2558 ------------------------------------------------------------- 1A -> 1B = 0.744712 1A -> 3B = 0.127688 1A -> 5B = 0.105292 2A -> 2B = 0.636173 2A -> 4B = 0.103790 ------------------------------------------------------------- Excitation n. 4: 9.642294 eV f = 0.0000 = 0.2749 ------------------------------------------------------------- 1A -> 2B = -0.646891 1A -> 4B = -0.137167 2A -> 1B = -0.721257 2A -> 3B = -0.174767 ------------------------------------------------------------- Excitation n. 5: 12.485675 eV f = 0.0000 = 0.9742 ------------------------------------------------------------- 1A -> 1B = -0.162121 1A -> 3B = -0.623271 1A -> 5B = 0.122248 2A -> 2B = 0.403002 2A -> 4B = -0.624530 ------------------------------------------------------------- Excitation n. 6: 12.517826 eV f = 0.0000 = 0.9410 ------------------------------------------------------------- 1A -> 2B = 0.439700 1A -> 4B = -0.561303 2A -> 1B = -0.135264 2A -> 3B = -0.664207 2A -> 5B = 0.121216 ------------------------------------------------------------- Excitation n. 7: 15.721603 eV f = 0.0000 = 0.9070 ------------------------------------------------------------- 1A -> 4B = 0.381164 1A -> 10B = 0.420457 2A -> 3B = -0.394126 2A -> 5B = -0.712375 ------------------------------------------------------------- Excitation n. 8: 15.879807 eV f = 0.0000 = 0.8949 ------------------------------------------------------------- 1A -> 3B = 0.443969 1A -> 5B = 0.672591 2A -> 2B = -0.101078 2A -> 4B = -0.369395 2A -> 10B = -0.443890 ------------------------------------------------------------- Excitation n. 9: 16.262085 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.646227 1A -> 9B = -0.134157 2A -> 6B = 0.706958 2A -> 7B = 0.243292 ------------------------------------------------------------- Excitation n. 10: 16.262085 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.134157 1A -> 9B = -0.646227 2A -> 6B = 0.243292 2A -> 7B = -0.706958 ------------------------------------------------------------- Excitation n. 11: 16.288386 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.643843 1A -> 7B = -0.290917 2A -> 8B = 0.699455 ------------------------------------------------------------- Excitation n. 12: 16.288386 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.290917 1A -> 7B = 0.643843 2A -> 9B = 0.699455 ------------------------------------------------------------- Excitation n. 13: 18.945420 eV f = 0.0000 = 0.8933 ------------------------------------------------------------- 1A -> 4B = 0.663598 1A -> 10B = -0.208796 2A -> 3B = -0.509244 2A -> 5B = 0.501126 ------------------------------------------------------------- Excitation n. 14: 18.950505 eV f = 0.0000 = 0.8958 ------------------------------------------------------------- 1A -> 3B = 0.539438 1A -> 5B = -0.513705 2A -> 4B = -0.613777 2A -> 10B = 0.250965 ------------------------------------------------------------- Excitation n. 15: 23.616711 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.476386 1A -> 7B = -0.520978 2A -> 8B = -0.677821 2A -> 9B = 0.205182 ------------------------------------------------------------- Excitation n. 16: 23.616711 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.520978 1A -> 7B = 0.476386 2A -> 8B = -0.205182 2A -> 9B = -0.677821 ------------------------------------------------------------- Excitation n. 17: 23.647856 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.739949 1A -> 9B = -0.117580 2A -> 6B = -0.615315 2A -> 7B = -0.244733 ------------------------------------------------------------- Excitation n. 18: 23.647856 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.117580 1A -> 9B = 0.739949 2A -> 6B = 0.244733 2A -> 7B = -0.615315 ------------------------------------------------------------- Excitation n. 19: 24.107202 eV f = 0.0000 = 0.9948 ------------------------------------------------------------- 1A -> 5B = -0.504938 2A -> 10B = -0.854281 ------------------------------------------------------------- Excitation n. 20: 24.327281 eV f = 0.0000 = 0.9942 ------------------------------------------------------------- 1A -> 10B = 0.877019 2A -> 3B = 0.101806 2A -> 5B = 0.463319 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 = -0.9996486528 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.469 seconds Total CPU time for QuAcK = 17.103 seconds