210 significant shell pairs computed in 0.000095 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.525232 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 4.5353427011 ------------------ Nuclear repulsion energy = 0.2204905044 ------------------ 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 = 1.160 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9838660119 | -0.6371577472 | 1.000000 | | 2 | -0.9949289828 | -0.6343909709 | 0.021719 | | 3 | -0.9962491720 | -0.6329386788 | 0.008267 | | 4 | -0.9964199529 | -0.6323568627 | 0.003122 | | 5 | -0.9964429024 | -0.6321317795 | 0.001176 | | 6 | -0.9964460443 | -0.6320449007 | 0.000443 | | 7 | -0.9964464791 | -0.6320113163 | 0.000167 | | 8 | -0.9964465397 | -0.6319983190 | 0.000063 | | 9 | -0.9964465482 | -0.6319932862 | 0.000024 | | 10 | -0.9964465494 | -0.6319913369 | 0.000009 | | 11 | -0.9964465496 | -0.6319905819 | 0.000003 | | 12 | -0.9964465496 | -0.6319902894 | 0.000001 | | 13 | -0.9964465496 | -0.6319901762 | 0.000001 | | 14 | -0.9964465496 | -0.6319901323 | 0.000000 | | 15 | -0.9964465496 | -0.6319901153 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.4325959056 au One-electron a energy: -1.4325959056 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.0195711932 au Kinetic a energy: 1.0195711932 au Kinetic b energy: 0.0000000000 au Potential energy: -2.4521670988 au Potential a energy: -2.4521670988 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.2156588516 au Two-electron aa energy: 0.2156588516 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.8476489669 au Hartree aa energy: 0.8476489669 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6319901153 au Exchange a energy: -0.6319901153 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.2169370540 au Nuclear repulsion: 0.2204905044 au UHF energy: -0.9964465496 au ------------------------------------------------- UHF HOMO a energy: -12.766242 eV UHF LUMO a energy: 6.651040 eV UHF HOMOa-LUMOa gap: 19.417282 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: 0.582729 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 0.69254179 -0.74491878 -0.05371602 0.07237276 0.13063075 2 -0.00469611 0.00270092 -0.17924199 0.18432179 0.00299947 3 -0.00437143 0.00073343 1.89089417 -1.91140892 0.03258858 4 -0.02288457 -0.02122677 -1.28510672 1.79860624 -0.06041355 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 -0.00018354 -0.00011822 0.04615740 0.00119396 -0.39097289 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 0.00237008 0.00256936 -0.17067135 -0.01383654 1.40181132 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 0.00374946 0.00400212 0.12539237 0.00720434 -0.87464536 14 0.00052680 -0.00050602 -0.01679751 0.01730067 0.00102192 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 0.00052680 -0.00050602 -0.01679751 0.01730067 0.00102192 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 0.00037477 -0.00051050 -0.01840774 0.01477207 -0.00161615 20 -0.00034027 -0.00091552 -0.20295866 0.19424943 -0.00485805 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23 -0.00034027 -0.00091552 -0.20295866 0.19424943 -0.00485805 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25 0.00121090 0.00006531 -0.18999693 0.20826129 -0.00472921 26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 28 -0.00031961 -0.00025195 0.03034666 0.00146636 -0.25492826 29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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0.00000000 0.14749538 3.33633521 3.27780302 61 -1.45707190 3.33453583 0.00000000 0.00000000 0.00000000 62 -1.49124976 -0.65162236 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 -1.72008793 0.08527383 -0.03334548 64 -0.65162236 1.49124976 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -0.65524998 1.49955163 0.00000000 0.00000000 0.00000000 67 -3.33453583 -1.45707190 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 -1.72008793 0.08527383 -0.03334548 69 -1.49955163 -0.65524998 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 -3.86837953 0.16355982 -0.03617173 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.53212743 2 -0.46915076 3 0.24442120 4 0.25824379 5 0.41323053 6 0.43264536 7 0.43264536 8 0.52863168 9 0.52863168 10 0.73576782 11 1.08108411 12 1.17345670 13 1.79029100 14 1.79029100 15 1.84738898 16 1.84738898 17 1.85726661 18 1.93760003 19 1.96480214 20 2.02937622 21 2.02937622 22 2.06288086 23 2.06288086 24 2.07404216 25 2.07404216 26 2.15418259 27 2.15418259 28 2.53620287 29 3.08896010 30 3.09239188 31 4.41967746 32 4.41967746 33 4.46035543 34 4.46035543 35 4.47714486 36 4.59629457 37 6.05521600 38 6.05521600 39 6.05556242 40 6.05578033 41 6.05578033 42 6.05639865 43 6.05639865 44 6.05640098 45 6.05640098 46 6.05642299 47 6.05642299 48 6.06185478 49 6.06185478 50 6.10236504 51 8.04471277 52 8.08851897 53 8.08851897 54 8.11943690 55 8.11943690 56 8.12672480 57 8.12672480 58 8.17113919 59 8.17113919 60 8.41682008 61 9.65084692 62 9.65858872 63 9.69653644 64 9.69653644 65 9.70009713 66 9.71770748 67 9.71770748 68 9.82213164 69 22.45260141 70 22.73832064 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 0.02141491 2 0.09015747 3 0.34567718 4 0.36670702 5 0.49886268 6 0.49886268 7 0.50205916 8 0.59660690 9 0.59660690 10 0.79978366 11 1.18504944 12 1.26307085 13 1.86122536 14 1.86122536 15 1.91439517 16 1.91439517 17 1.92473489 18 2.00395077 19 2.01353342 20 2.07582188 21 2.07582188 22 2.10809261 23 2.10809261 24 2.11914799 25 2.11914799 26 2.19979745 27 2.19979745 28 2.58113566 29 3.16292539 30 3.16839956 31 4.46870679 32 4.46870679 33 4.50870829 34 4.50870829 35 4.52401112 36 4.64387649 37 6.08737151 38 6.08737151 39 6.08779408 40 6.08783845 41 6.08783845 42 6.08842194 43 6.08842194 44 6.08843819 45 6.08843819 46 6.08846111 47 6.08846111 48 6.09380857 49 6.09380857 50 6.13415151 51 8.09006950 52 8.13353465 53 8.13353465 54 8.16416755 55 8.16416755 56 8.17138684 57 8.17138684 58 8.21547328 59 8.21547328 60 8.45957674 61 9.70581230 62 9.72083035 63 9.74022696 64 9.74022696 65 9.75135377 66 9.76114828 67 9.76114828 68 9.86479635 69 22.46489634 70 22.75065185 Total CPU time for UHF = 1.235 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 14.792 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 | 0.731241 | 19.898092 | | 2 | 0.742600 | 20.207180 | | 3 | 0.808741 | 22.006962 | | 4 | 0.814445 | 22.162178 | | 5 | 0.915668 | 24.916582 | | 6 | 0.923740 | 25.136239 | | 7 | 0.923740 | 25.136239 | | 8 | 0.978830 | 26.635312 | | 9 | 0.978830 | 26.635312 | | 10 | 0.986945 | 26.856150 | | 11 | 1.056727 | 28.755013 | | 12 | 1.056727 | 28.755013 | | 13 | 1.094276 | 29.776762 | | 14 | 1.094276 | 29.776762 | | 15 | 1.243730 | 33.843609 | | 16 | 1.296132 | 35.269558 | | 17 | 1.586229 | 43.163478 | | 18 | 1.627254 | 44.279836 | | 19 | 1.706654 | 46.440421 | | 20 | 1.748979 | 47.592138 | ------------------------------------------------------------- *** 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| -14.479925 0.582729| 0.086909 -0.819214| 0.962358 0.981080| -14.396287 -0.220985| | 2| -12.766242 2.453310| 0.006940 -0.807148| 0.964450 0.981069| -12.759549 1.661442| | 3| 6.651040 9.406355| -0.157440 -0.869880| 0.994118 0.973388| 6.494525 8.559624| | 4| 7.027171 9.978606| -0.135850 -1.039299| 0.994870 0.968001| 6.892018 8.972564| | 5| 11.244575 13.574745| -0.391047 -0.577981| 0.987016 0.979295| 10.858606 13.008731| | 6| 11.772880 13.574745| -0.301842 -0.577981| 0.990092 0.979295| 11.474029 13.008731| | 7| 11.772880 13.661726| -0.301842 -0.785189| 0.990092 0.971917| 11.474029 12.898587| | 8| 14.384801 16.234501| -0.339806 -0.647812| 0.988955 0.974072| 14.048748 15.603484| | 9| 14.384801 16.234501| -0.339806 -0.647812| 0.988955 0.974072| 14.048748 15.603484| | 10| 20.021262 21.763222| -0.461432 -0.891938| 0.982844 0.873870| 19.567747 20.983783| | 11| 29.417797 32.246838| 0.281111 2.794422| 0.231064 0.052904| 29.482751 32.394675| | 12| 31.931383 34.369909| -0.503163 -0.254038| 0.582645 0.292653| 31.638218 34.295563| | 13| 48.716300 50.646522| -0.810202 -0.975057| 0.901675 0.879136| 47.985761 49.789314| | 14| 48.716300 50.646522| -0.810202 -0.975057| 0.901675 0.879136| 47.985761 49.789314| | 15| 50.270015 52.093346| -0.797159 -0.964208| 0.892102 0.870037| 49.558867 51.254449| | 16| 50.270015 52.093346| -0.797159 -0.964208| 0.892102 0.870037| 49.558867 51.254449| | 17| 50.538799 52.374704| -0.904802 -1.003455| 0.859954 0.653414| 49.760711 51.719032| | 18| 52.724782 54.530278| -0.878942 -0.601100| 0.852017 0.579831| 51.975908 54.181741| | 19| 53.464990 54.791035| -0.686693 -0.929335| 0.627763 0.689383| 53.033909 54.150367| | 20| 55.222140 56.485991| -0.435899 -0.524920| 0.907870 0.905004| 54.826400 56.010936| | 21| 55.222140 56.485991| -0.435899 -0.524920| 0.907870 0.905004| 54.826400 56.010936| | 22| 56.133847 57.364122| -0.569597 -0.669565| 0.953735 0.948793| 55.590602 56.728843| | 23| 56.133847 57.364122| -0.569597 -0.669565| 0.953735 0.948793| 55.590602 56.728843| | 24| 56.437562 57.664954| -0.572983 -0.673227| 0.952480 0.947371| 55.891806 57.027158| | 25| 56.437562 57.664954| -0.572983 -0.673227| 0.952480 0.947371| 55.891806 57.027158| | 26| 58.618294 59.859538| -0.691046 -0.850521| 0.729213 0.893524| 58.114374 59.099577| | 27| 58.618294 59.859538| -0.691046 -0.850521| 0.729213 0.893524| 58.114374 59.099577| | 28| 69.013595 70.236279| -1.415832 -1.855173| 0.816985 0.373591| 67.856882 69.543203| | 29| 84.054886 86.067584| -0.588576 -1.057717| 0.328137 0.163711| 83.861752 85.894424| | 30| 84.148269 86.216543| 0.120555 -0.545660| 0.249125 0.532922| 84.178302 85.925749| | 31| 120.265549 121.599705| -0.571432 -0.651598| 0.816647 0.827553| 119.798892 121.060473| | 32| 120.265549 121.599705| -0.571432 -0.651598| 0.816647 0.827553| 119.798892 121.060473| | 33| 121.372453 122.688202| -0.663593 -0.737717| 0.761663 0.808232| 120.867019 122.091955| | 34| 121.372453 122.688202| -0.663593 -0.737717| 0.761663 0.808232| 120.867019 122.091955| | 35| 121.829317 123.104613| -0.128025 -0.491214| 0.525367 0.417678| 121.762057 122.899444| | 36| 125.071546 126.366316| -0.677941 -0.734122| 0.913724 0.900650| 124.452095 125.705129| | 37| 164.770820 165.645816| -0.737809 -0.809935| 0.890437 0.886330| 164.113847 164.927946| | 38| 164.770820 165.645816| -0.737809 -0.809935| 0.890437 0.886330| 164.113847 164.927946| | 39| 164.780247 165.657315| -0.708470 -0.742790| 0.956261 0.954804| 164.102764 164.948096| | 40| 164.786176 165.658522| -0.775782 -0.814664| 0.959417 0.957212| 164.041878 164.878716| | 41| 164.786176 165.658522| -0.775782 -0.814664| 0.959417 0.957212| 164.041878 164.878716| | 42| 164.803002 165.674400| -0.775908 -0.815477| 0.959986 0.957156| 164.058141 164.893861| | 43| 164.803002 165.674400| -0.775908 -0.815477| 0.959986 0.957156| 164.058141 164.893861| | 44| 164.803065 165.674842| -0.776669 -0.815166| 0.959352 0.957803| 164.057967 164.894074| | 45| 164.803065 165.674842| -0.776669 -0.815166| 0.959352 0.957803| 164.057967 164.894074| | 46| 164.803664 165.675465| -0.775866 -0.815120| 0.959982 0.957799| 164.058846 164.894745| | 47| 164.803664 165.675465| -0.775866 -0.815120| 0.959982 0.957799| 164.058846 164.894745| | 48| 164.951470 165.820977| -0.760426 -0.796948| 0.955261 0.953055| 164.225065 165.061442| | 49| 164.951470 165.820977| -0.760426 -0.796948| 0.955261 0.953055| 164.225065 165.061442| | 50| 166.053811 166.918765| -0.811239 -0.835040| 0.920292 0.944258| 165.307235 166.130271| | 51| 218.907785 220.142004| -1.758123 -1.833422| 0.881908 0.881968| 217.357282 218.524985| | 52| 220.099812 221.324751| -2.025421 -2.126087| 0.791311 0.847601| 218.497074 219.522678| | 53| 220.099812 221.324751| -2.025421 -2.126087| 0.791311 0.847601| 218.497074 219.522678| | 54| 220.941132 222.158315| -2.201633 -2.297595| 0.868666 0.861808| 219.028647 220.178228| | 55| 220.941132 222.158315| -2.201633 -2.297595| 0.868666 0.861808| 219.028647 220.178228| | 56| 221.139446 222.354762| -2.228164 -2.325491| 0.865449 0.858317| 219.211083 220.358753| | 57| 221.139446 222.354762| -2.228164 -2.325491| 0.865449 0.858317| 219.211083 220.358753| | 58| 222.348023 223.554415| -2.308559 -2.406914| 0.842804 0.826701| 220.402360 221.564617| | 59| 222.348023 223.554415| -2.308559 -2.406914| 0.842804 0.826701| 220.402360 221.564617| | 60| 229.033340 230.196808| -4.657964 -6.186100| 0.223262 0.116679| 227.993396 229.475023| | 61| 262.612921 264.108605| -2.344413 -2.219306| 0.874192 0.881379| 260.563455 262.152556| | 62| 262.823586 264.517267| -2.708097 -2.921521| 0.711952 0.716263| 260.895550 262.424690| | 63| 263.856196 265.045076| -1.680951 -1.746659| 0.912062 0.915080| 262.323065 263.446744| | 64| 263.856196 265.045076| -1.680951 -1.746659| 0.912062 0.915080| 262.323065 263.446744| | 65| 263.953087 265.347852| -2.124019 -2.549246| 0.690285 0.485603| 262.486909 264.109930| | 66| 264.432289 265.614374| -1.725339 -1.770929| 0.868099 0.827776| 262.934524 264.148441| | 67| 264.432289 265.614374| -1.725339 -1.770929| 0.868099 0.827776| 262.934524 264.148441| | 68| 267.273816 268.434782| -1.845401 -1.923375| 0.914462 0.909151| 265.586266 266.686143| | 69| 610.966404 611.300966| -0.907780 -0.911177| 0.970446 0.970222| 610.085453 610.416922| | 70| 618.741220 619.076770| -1.222315 -1.228823| 0.945671 0.944999| 617.585312 617.915533| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -0.220985 eV UG0W0 HOMO-LUMO gap : -0.220985 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.025089 au RPA@UG0W0 correlation energy: -0.028643 au GM@UG0W0 total energy : -1.051248 au GM@UG0W0 correlation energy: -0.054801 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.013809 | 0.375754 | | 2 | 0.024537 | 0.667674 | | 3 | 0.312850 | 8.513080 | | 4 | 0.326460 | 8.883439 | | 5 | 0.451686 | 12.291007 | | 6 | 0.452468 | 12.312277 | | 7 | 0.576828 | 15.696301 | | 8 | 0.576828 | 15.696301 | | 9 | 0.596247 | 16.224700 | | 10 | 0.597783 | 16.266504 | | 11 | 0.597783 | 16.266504 | | 12 | 0.626475 | 17.047255 | | 13 | 0.640243 | 17.421892 | | 14 | 0.647359 | 17.615531 | | 15 | 0.819449 | 22.298337 | | 16 | 0.819449 | 22.298337 | | 17 | 0.844068 | 22.968270 | | 18 | 0.844068 | 22.968270 | | 19 | 0.949733 | 25.843544 | | 20 | 1.002121 | 27.269099 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 0.375754 eV f = 0.0000 = 0.0056 ------------------------------------------------------------- 1A -> 2B = -0.490385 1A -> 4B = 0.255845 2A -> 1B = 0.779976 2A -> 3B = -0.270944 ------------------------------------------------------------- Excitation n. 2: 0.667674 eV f = 0.0000 = 1.9965 ------------------------------------------------------------- 1A -> 1B = 0.663189 1A -> 3B = -0.249829 2A -> 2B = -0.627503 2A -> 4B = 0.303589 ------------------------------------------------------------- Excitation n. 3: 8.513080 eV f = 0.0000 = 0.1797 ------------------------------------------------------------- 1A -> 1B = 0.695025 1A -> 7B = 0.154265 2A -> 2B = 0.693214 ------------------------------------------------------------- Excitation n. 4: 8.883439 eV f = 0.0000 = 0.2078 ------------------------------------------------------------- 1A -> 2B = -0.745498 1A -> 4B = 0.209241 2A -> 1B = -0.595044 2A -> 3B = -0.102432 2A -> 7B = -0.181793 ------------------------------------------------------------- Excitation n. 5: 12.291007 eV f = 0.0000 = 0.9729 ------------------------------------------------------------- 1A -> 2B = -0.372359 1A -> 4B = -0.462259 2A -> 1B = 0.189283 2A -> 3B = 0.766029 ------------------------------------------------------------- Excitation n. 6: 12.312277 eV f = 0.0000 = 0.9990 ------------------------------------------------------------- 1A -> 1B = 0.260800 1A -> 3B = 0.560596 2A -> 2B = -0.306275 2A -> 4B = -0.708843 ------------------------------------------------------------- Excitation n. 7: 15.696301 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.445486 1A -> 9B = -0.115761 2A -> 5B = -0.869206 2A -> 6B = -0.167177 ------------------------------------------------------------- Excitation n. 8: 15.696301 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.115761 1A -> 9B = -0.445486 2A -> 5B = 0.167177 2A -> 6B = -0.869206 ------------------------------------------------------------- Excitation n. 9: 16.224700 eV f = 0.0000 = 0.9580 ------------------------------------------------------------- 1A -> 2B = -0.224253 1A -> 10B = -0.233363 2A -> 7B = 0.939209 ------------------------------------------------------------- Excitation n. 10: 16.266504 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.684343 1A -> 6B = 0.334538 2A -> 8B = -0.595346 2A -> 9B = 0.245045 ------------------------------------------------------------- Excitation n. 11: 16.266504 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.334538 1A -> 6B = -0.684343 2A -> 8B = -0.245045 2A -> 9B = -0.595346 ------------------------------------------------------------- Excitation n. 12: 17.047255 eV f = 0.0000 = 0.9775 ------------------------------------------------------------- 1A -> 3B = 0.635532 1A -> 7B = -0.537359 2A -> 2B = 0.147924 2A -> 4B = 0.500623 2A -> 10B = 0.153320 ------------------------------------------------------------- Excitation n. 13: 17.421892 eV f = 0.0000 = 0.8727 ------------------------------------------------------------- 1A -> 2B = -0.119211 1A -> 4B = -0.805808 2A -> 3B = -0.564800 ------------------------------------------------------------- Excitation n. 14: 17.615531 eV f = 0.0000 = 0.8632 ------------------------------------------------------------- 1A -> 3B = -0.454738 1A -> 7B = -0.757127 2A -> 4B = -0.356638 2A -> 10B = 0.282364 ------------------------------------------------------------- Excitation n. 15: 22.298337 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.640035 2A -> 8B = -0.746718 2A -> 9B = -0.154345 ------------------------------------------------------------- Excitation n. 16: 22.298337 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.640035 2A -> 8B = -0.154345 2A -> 9B = 0.746718 ------------------------------------------------------------- Excitation n. 17: 22.968270 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.885140 2A -> 5B = 0.461765 ------------------------------------------------------------- Excitation n. 18: 22.968270 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 9B = 0.885140 2A -> 6B = -0.461765 ------------------------------------------------------------- Excitation n. 19: 25.843544 eV f = 0.0000 = 0.9969 ------------------------------------------------------------- 1A -> 7B = -0.317894 2A -> 10B = -0.936397 ------------------------------------------------------------- Excitation n. 20: 27.269099 eV f = 0.0000 = 0.9971 ------------------------------------------------------------- 1A -> 10B = -0.956169 2A -> 7B = -0.239586 2A -> 11B = 0.115741 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 = -0.9964465496 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.469 seconds Total CPU time for QuAcK = 17.657 seconds