210 significant shell pairs computed in 0.000106 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.774951 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 1.1338356753 ------------------ Nuclear repulsion energy = 0.8819620178 ------------------ 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 = 1.186 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.6375569673 | -0.7532201423 | 1.000000 | | 2 | -0.6751134229 | -0.6724880554 | 0.012506 | | 3 | -0.6798369227 | -0.6484832297 | 0.006455 | | 4 | -0.6808234724 | -0.6403051378 | 0.004223 | | 5 | -0.6810823940 | -0.6370928416 | 0.002310 | | 6 | -0.6811565075 | -0.6356889064 | 0.001374 | | 7 | -0.6811788512 | -0.6350336941 | 0.000848 | | 8 | -0.6811858963 | -0.6347167213 | 0.000523 | | 9 | -0.6811882113 | -0.6345605073 | 0.000323 | | 10 | -0.6811890000 | -0.6344827975 | 0.000199 | | 11 | -0.6811892769 | -0.6344439594 | 0.000123 | | 12 | -0.6811893764 | -0.6344245035 | 0.000076 | | 13 | -0.6811894128 | -0.6344147457 | 0.000047 | | 14 | -0.6811894262 | -0.6344098489 | 0.000029 | | 15 | -0.6811894312 | -0.6344073908 | 0.000018 | | 16 | -0.6811894331 | -0.6344061567 | 0.000011 | | 17 | -0.6811894338 | -0.6344055370 | 0.000007 | | 18 | -0.6811894341 | -0.6344052259 | 0.000004 | | 19 | -0.6811894342 | -0.6344050697 | 0.000003 | | 20 | -0.6811894343 | -0.6344049912 | 0.000002 | | 21 | -0.6811894343 | -0.6344049518 | 0.000001 | | 22 | -0.6811894343 | -0.6344049321 | 0.000001 | | 23 | -0.6811894343 | -0.6344049221 | 0.000000 | | 24 | -0.6811894343 | -0.6344049171 | 0.000000 | | 25 | -0.6811894343 | -0.6344049146 | 0.000000 | | 26 | -0.6811894343 | -0.6344049134 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.9274212872 au One-electron a energy: -1.9274212872 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.2320278605 au Kinetic a energy: 1.2320278605 au Kinetic b energy: 0.0000000000 au Potential energy: -3.1594491477 au Potential a energy: -3.1594491477 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.3642698352 au Two-electron aa energy: 0.3642698352 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.9986747486 au Hartree aa energy: 0.9986747486 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6344049134 au Exchange a energy: -0.6344049134 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.5631514520 au Nuclear repulsion: 0.8819620178 au UHF energy: -0.6811894343 au ------------------------------------------------- UHF HOMO a energy: -4.815916 eV UHF LUMO a energy: 3.420459 eV UHF HOMOa-LUMOa gap: 8.236375 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: -5.278362 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 1.08329437 -0.44319041 -0.08787223 -0.00000024 0.00000000 2 -0.01726494 -0.19755441 0.05874867 0.00000438 -0.00000000 3 -0.33134278 0.11785987 -1.11158313 -0.00001390 0.00000001 4 -0.29061617 -2.06393956 1.02468317 0.00001675 -0.00000001 5 0.00000000 -0.00000005 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1.31758072 -2.62243179 61 0.00186083 0.04697643 -0.00000000 0.00000000 0.00000000 62 -0.02100850 0.00083219 0.00000000 -0.00000000 0.00000000 63 0.00000001 0.00000000 13.06912675 0.01108115 -0.15763379 64 0.00083219 0.02100850 -0.00000000 0.00000000 0.00000000 65 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 66 0.07662704 1.93444176 -0.00000000 0.00000000 0.00000000 67 -0.04697643 0.00186083 0.00000000 -0.00000001 0.00000000 68 0.00000001 0.00000000 13.06912675 0.01108115 -0.15763379 69 -1.93444176 0.07662704 0.00000000 -0.00000000 -0.00000000 70 -0.00000004 -0.00000001 27.36888041 1.61020408 0.94313494 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -1.02189995 2 -0.17698166 3 0.12569954 4 0.35026446 5 0.35026446 6 0.37320192 7 0.66242667 8 0.69038489 9 0.69038489 10 0.88348611 11 1.01409646 12 1.26393042 13 1.51741205 14 1.51741205 15 1.79261964 16 1.79261964 17 1.97885473 18 2.09035827 19 2.09035827 20 2.43707216 21 2.43707216 22 2.46971593 23 2.46971593 24 2.61894169 25 2.66648765 26 3.06684096 27 3.37679667 28 3.37679667 29 3.38692983 30 3.97232008 31 3.97232008 32 4.53291658 33 5.06548006 34 5.06548006 35 5.15841271 36 5.47568656 37 5.47568656 38 6.36162535 39 6.36162535 40 6.75127202 41 6.75127202 42 7.04007983 43 7.04007983 44 7.11597787 45 7.13799062 46 7.16492427 47 7.16492427 48 7.45070803 49 7.45070803 50 7.66026355 51 7.66026355 52 8.54637646 53 8.54637646 54 8.55852643 55 9.23913791 56 9.41517039 57 9.73941049 58 9.73941049 59 9.77742225 60 9.77742225 61 10.03413845 62 10.03413845 63 10.41330287 64 13.21135208 65 13.43937479 66 13.99105093 67 13.99105093 68 17.30219662 69 26.80574236 70 30.31434944 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.19397621 2 0.16805798 3 0.20141892 4 0.41762073 5 0.41762073 6 0.52869357 7 0.74860267 8 0.74860267 9 0.76109788 10 0.95720299 11 1.04522580 12 1.38352951 13 1.60028594 14 1.60028594 15 1.83479308 16 1.83479308 17 2.06370388 18 2.14482758 19 2.14482758 20 2.46966354 21 2.46966354 22 2.51674586 23 2.51674586 24 2.66185564 25 2.74005657 26 3.15112053 27 3.41147248 28 3.41147248 29 3.42740426 30 4.03413638 31 4.03413638 32 4.59688161 33 5.10693607 34 5.10693607 35 5.20577198 36 5.50919410 37 5.50919410 38 6.40646513 39 6.40646513 40 6.77785031 41 6.77785031 42 7.07122646 43 7.07122646 44 7.16257281 45 7.18185167 46 7.19608206 47 7.19608206 48 7.49273135 49 7.49273135 50 7.70565009 51 7.70565009 52 8.59970125 53 8.59970125 54 8.62777645 55 9.28662999 56 9.46110126 57 9.78354043 58 9.78354043 59 9.82263846 60 9.82263846 61 10.07225007 62 10.07225007 63 10.46147997 64 13.25919113 65 13.47387698 66 14.02902869 67 14.02902869 68 17.33158589 69 26.83204901 70 30.33951727 Total CPU time for UHF = 2.202 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.135 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 | 0.334270 | 9.095943 | | 2 | 0.545739 | 14.850328 | | 3 | 0.545739 | 14.850328 | | 4 | 0.605757 | 16.483495 | | 5 | 0.905902 | 24.650850 | | 6 | 0.910529 | 24.776761 | | 7 | 0.910529 | 24.776761 | | 8 | 1.068827 | 29.084267 | | 9 | 1.170405 | 31.848351 | | 10 | 1.216105 | 33.091905 | | 11 | 1.419767 | 38.633821 | | 12 | 1.419767 | 38.633821 | | 13 | 1.441839 | 39.234438 | | 14 | 1.480062 | 40.274540 | | 15 | 1.703115 | 46.344121 | | 16 | 1.703115 | 46.344121 | | 17 | 1.707299 | 46.457964 | | 18 | 1.723476 | 46.898177 | | 19 | 1.723476 | 46.898177 | | 20 | 1.955031 | 53.199094 | ------------------------------------------------------------- *** 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| -27.807314 -5.278362| 1.704237 -2.302273| 0.671720 0.935528| -26.662545 -7.432201| | 2| -4.815916 4.573090| -0.278187 -0.243604| 0.970789 0.684561| -5.085977 4.406329| | 3| 3.420459 5.480888| -0.157387 -0.795737| 0.988370 0.947377| 3.264902 4.727025| | 4| 9.531181 11.364039| -0.738390 -1.035340| 0.970831 0.952656| 8.814330 10.377715| | 5| 9.531181 11.364039| -0.738390 -1.035340| 0.970831 0.952656| 8.814330 10.377715| | 6| 10.155341 14.386485| -0.519631 -2.040818| 0.940857 0.410981| 9.666444 13.547748| | 7| 18.025548 20.370516| -0.760487 -3.754884| 0.870787 0.055515| 17.363326 20.162065| | 8| 18.786330 20.370516| 2.667426 -3.754884| 0.068821 0.055515| 18.969904 20.162065| | 9| 18.786330 20.710528| 2.667426 -1.305562| 0.068821 0.848948| 18.969904 19.602174| | 10| 24.040882 26.046820| -0.689724 -2.336560| 0.921170 0.292347| 23.405528 25.363733| | 11| 27.594970 28.442043| 0.569662 -0.968414| 0.311466 0.712615| 27.772400 27.751937| | 12| 34.393298 37.647756| -1.068749 -1.296466| 0.859602 0.724549| 33.474600 36.708403| | 13| 41.290885 43.545998| -4.103905 -1.623350| 0.076531 0.143134| 40.976810 43.313643| | 14| 41.290885 43.545998| -4.103905 -1.623350| 0.076531 0.143134| 40.976810 43.313643| | 15| 48.779665 49.927263| 3.856388 -15.122750| 0.111800 0.014992| 49.210811 49.700543| | 16| 48.779665 49.927263| 3.856388 -15.122750| 0.111800 0.014992| 49.210811 49.700543| | 17| 53.847380 56.156243| -1.307175 -1.352139| 0.808701 0.715920| 52.790265 55.188220| | 18| 56.881546 58.363731| -1.319087 -1.346447| 0.822661 0.827426| 55.796384 57.249646| | 19| 56.881546 58.363731| -1.319087 -1.346447| 0.822661 0.827426| 55.796384 57.249646| | 20| 66.316111 67.202968| -0.951534 -0.955667| 0.906217 0.903300| 65.453815 66.339714| | 21| 66.316111 67.202968| -0.951534 -0.955667| 0.906217 0.903300| 65.453815 66.339714| | 22| 67.204393 68.484143| -0.892619 -0.835069| 0.728183 0.661679| 66.554403 67.931595| | 23| 67.204393 68.484143| -0.892619 -0.835069| 0.728183 0.661679| 66.554403 67.931595| | 24| 71.265033 72.432781| -1.614761 -1.452587| 0.830542 0.773530| 69.923907 71.309162| | 25| 72.558825 74.560737| -1.241382 -1.565411| 0.467479 0.554071| 71.978505 73.693388| | 26| 83.452993 85.746357| -0.803496 -0.768459| 0.327245 0.271459| 83.190053 85.537752| | 27| 91.887318 92.830895| 4.592709 -6.811678| 0.058909 0.055760| 92.157868 92.451077| | 28| 91.887318 92.830895| 4.592709 -6.811678| 0.058909 0.055760| 92.157868 92.451077| | 29| 92.163055 93.264420| 0.987515 -0.977350| 0.070978 0.216559| 92.233146 93.052767| | 30| 108.092335 109.774442| -1.291761 -1.423282| 0.818577 0.798611| 107.034929 108.637794| | 31| 108.092335 109.774442| -1.291761 -1.423282| 0.818577 0.798611| 107.034929 108.637794| | 32| 123.346943 125.087520| 0.525435 2.759420| 0.183774 0.041366| 123.443504 125.201667| | 33| 137.838733 138.966809| -1.920087 -1.462025| 0.285140 0.449067| 137.291240 138.310261| | 34| 137.838733 138.966809| -1.920087 -1.462025| 0.285140 0.449067| 137.291240 138.310261| | 35| 140.367560 141.656271| -1.144684 -1.094607| 0.702590 0.676772| 139.563316 140.915472| | 36| 149.001021 149.912807| -1.071581 -1.070804| 0.800465 0.799268| 148.143257 149.056947| | 37| 149.001021 149.912807| -1.071581 -1.070804| 0.800465 0.799268| 148.143257 149.056947| | 38| 173.108643 174.328796| -1.808061 -1.813812| 0.775389 0.773634| 171.706692 172.925570| | 39| 173.108643 174.328796| -1.808061 -1.813812| 0.775389 0.773634| 171.706692 172.925570| | 40| 183.711469 184.434701| -1.673163 -1.635227| 0.817956 0.823569| 182.342895 183.087980| | 41| 183.711469 184.434701| -1.673163 -1.635227| 0.817956 0.823569| 182.342895 183.087980| | 42| 191.570330 192.417873| -2.203691 -2.125297| 0.765852 0.809262| 189.882629 190.697950| | 43| 191.570330 192.417873| -2.203691 -2.125297| 0.765852 0.809262| 189.882629 190.697950| | 44| 193.635621 194.903534| -2.593356 -2.661917| 0.491292 0.398254| 192.361525 193.843414| | 45| 194.234618 195.428138| -0.625141 -0.498019| 0.481426 0.168866| 193.933659 195.344039| | 46| 194.967520 195.815367| -1.961517 -1.856589| 0.696416 0.779571| 193.601488 194.368025| | 47| 194.967520 195.815367| -1.961517 -1.856589| 0.696416 0.779571| 193.601488 194.368025| | 48| 202.744092 203.887605| 1.398931 0.448136| 0.180987 0.112241| 202.997281 203.937904| | 49| 202.744092 203.887605| 1.398931 0.448136| 0.180987 0.112241| 202.997281 203.937904| | 50| 208.446389 209.681419| -2.529937 -2.582059| 0.747655 0.726611| 206.554869 207.805266| | 51| 208.446389 209.681419| -2.529937 -2.582059| 0.747655 0.726611| 206.554869 207.805266| | 52| 232.558749 234.009790| -2.104792 -2.136894| 0.287703 0.411129| 231.953194 233.131252| | 53| 232.558749 234.009790| -2.104792 -2.136894| 0.287703 0.411129| 231.953194 233.131252| | 54| 232.889366 234.773756| -3.636004 2.375270| 0.229724 0.041913| 232.054087 234.873311| | 55| 251.409748 252.702074| -1.727667 -1.900169| 0.416600 0.429674| 250.690002 251.885621| | 56| 256.199836 257.449678| -2.720331 -2.633176| 0.447023 0.513054| 254.983785 256.098718| | 57| 265.022859 266.223695| -5.163602 -5.720766| 0.096746 0.076157| 264.523300 265.788020| | 58| 265.022859 266.223695| -5.163602 -5.720766| 0.096746 0.076157| 264.523300 265.788020| | 59| 266.057211 267.287607| -0.003815 0.122724| 0.253101 0.203917| 266.056246 267.312632| | 60| 266.057211 267.287607| -0.003815 0.122724| 0.253101 0.203917| 266.056246 267.312632| | 61| 273.042815 274.079885| 4.312648 8.147446| 0.058976 0.025144| 273.297157 274.284745| | 62| 273.042815 274.079885| 4.312648 8.147446| 0.058976 0.025144| 273.297157 274.284745| | 63| 283.360404 284.671370| -2.049746 -2.432518| 0.453678 0.411584| 282.430480 283.670184| | 64| 359.499201 360.800968| -2.529496 -2.634535| 0.724076 0.694462| 357.667655 358.971383| | 65| 365.704015 366.642868| -0.744967 -0.678733| 0.802736 0.787211| 365.106004 366.108562| | 66| 380.715888 381.749315| -1.403516 -2.022617| 0.355808 0.376897| 380.216505 380.986996| | 67| 380.715888 381.749315| -1.403516 -2.022617| 0.355808 0.376897| 380.216505 380.986996| | 68| 470.816751 471.616474| -1.755368 -1.501037| 0.542834 0.551897| 469.863878 470.788056| | 69| 729.421403 730.137243| -2.258587 -2.231524| 0.804568 0.862042| 727.604217 728.213576| | 70| 824.895464 825.580316| -2.785311 -2.788589| 0.771800 0.774229| 822.745762 823.421309| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -7.432201 eV UG0W0 HOMO-LUMO gap : -7.432201 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -0.711259 au RPA@UG0W0 correlation energy: -0.030070 au GM@UG0W0 total energy : -0.737995 au GM@UG0W0 correlation energy: -0.056805 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | -0.455346 | -12.390592 | | 2 | 0.025763 | 0.701054 | | 3 | 0.094159 | 2.562185 | | 4 | 0.103466 | 2.815452 | | 5 | 0.252741 | 6.877429 | | 6 | 0.252741 | 6.877429 | | 7 | 0.378949 | 10.311718 | | 8 | 0.575270 | 15.653897 | | 9 | 0.613679 | 16.699057 | | 10 | 0.613679 | 16.699057 | | 11 | 0.812286 | 22.103420 | | 12 | 0.826175 | 22.481374 | | 13 | 0.845283 | 23.001321 | | 14 | 0.907708 | 24.700003 | | 15 | 0.941723 | 25.625595 | | 16 | 0.941723 | 25.625595 | | 17 | 1.096212 | 29.829457 | | 18 | 1.194838 | 32.513211 | | 19 | 1.345007 | 36.599496 | | 20 | 1.366104 | 37.173580 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: -12.390592 eV f = 0.0000 = 0.0339 ------------------------------------------------------------- 2A -> 1B = 0.995875 ------------------------------------------------------------- Excitation n. 2: 0.701054 eV f = 0.0000 = 1.9955 ------------------------------------------------------------- 1A -> 1B = -0.715940 1A -> 3B = -0.130786 2A -> 2B = 0.642078 2A -> 6B = -0.226356 ------------------------------------------------------------- Excitation n. 3: 2.562185 eV f = 0.0000 = 0.0716 ------------------------------------------------------------- 1A -> 1B = -0.644222 1A -> 3B = -0.141184 2A -> 2B = -0.745550 ------------------------------------------------------------- Excitation n. 4: 2.815452 eV f = 0.0000 = 0.9778 ------------------------------------------------------------- 2A -> 3B = -0.993675 ------------------------------------------------------------- Excitation n. 5: 6.877429 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 2A -> 4B = -0.998885 ------------------------------------------------------------- Excitation n. 6: 6.877429 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 2A -> 5B = -0.998885 ------------------------------------------------------------- Excitation n. 7: 10.311718 eV f = 0.0000 = 0.9393 ------------------------------------------------------------- 1A -> 1B = -0.149531 2A -> 2B = 0.174347 2A -> 6B = 0.970703 ------------------------------------------------------------- Excitation n. 8: 15.653897 eV f = 0.0000 = 0.9827 ------------------------------------------------------------- 1A -> 2B = -0.109691 2A -> 9B = 0.988476 ------------------------------------------------------------- Excitation n. 9: 16.699057 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 2A -> 7B = 0.992669 ------------------------------------------------------------- Excitation n. 10: 16.699057 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 2A -> 8B = 0.992669 ------------------------------------------------------------- Excitation n. 11: 22.103420 eV f = 0.0000 = 0.6132 ------------------------------------------------------------- 1A -> 2B = -0.567488 1A -> 6B = 0.240152 2A -> 10B = 0.776074 ------------------------------------------------------------- Excitation n. 12: 22.481374 eV f = 0.0000 = 0.3965 ------------------------------------------------------------- 1A -> 2B = 0.718738 1A -> 6B = -0.281675 2A -> 10B = 0.626080 ------------------------------------------------------------- Excitation n. 13: 23.001321 eV f = 0.0000 = 1.0008 ------------------------------------------------------------- 1A -> 1B = -0.209006 1A -> 3B = 0.960017 1A -> 10B = 0.141056 ------------------------------------------------------------- Excitation n. 14: 24.700003 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 2A -> 11B = 0.995115 ------------------------------------------------------------- Excitation n. 15: 25.625595 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 4B = -0.988790 ------------------------------------------------------------- Excitation n. 16: 25.625595 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.988790 ------------------------------------------------------------- Excitation n. 17: 29.829457 eV f = 0.0000 = 0.9989 ------------------------------------------------------------- 1A -> 2B = 0.385200 1A -> 6B = 0.907191 1A -> 12B = 0.153524 ------------------------------------------------------------- Excitation n. 18: 32.513211 eV f = 0.0000 = 0.9949 ------------------------------------------------------------- 2A -> 12B = 0.987334 ------------------------------------------------------------- Excitation n. 19: 36.599496 eV f = 0.0000 = 0.9988 ------------------------------------------------------------- 1A -> 9B = 0.985839 ------------------------------------------------------------- Excitation n. 20: 37.173580 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 7B = 0.990977 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 = -0.6811894343 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.504 seconds Total CPU time for QuAcK = 19.029 seconds