207 significant shell pairs computed in 0.000102 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 2.808903 seconds ****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 2 ---------------------- ---------------------- Number of spin-up electron 1 Number of spin-down electron 1 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 6.8030140516 ------------------ Nuclear repulsion energy = 0.1469936696 ------------------ 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 = 0.784 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.7868361071 | -0.3903191084 | 1.000000 | | 2 | -0.8681427013 | -0.4155907767 | 0.092477 | | 3 | -0.9673392522 | -0.5359979571 | 0.066487 | | 4 | -0.9957893139 | -0.5937791187 | 0.021903 | | 5 | -0.9994110109 | -0.6130572922 | 0.007447 | | 6 | -0.9998459992 | -0.6202362031 | 0.003038 | | 7 | -0.9999029049 | -0.6230506250 | 0.001224 | | 8 | -0.9999109315 | -0.6241664730 | 0.000490 | | 9 | -0.9999121174 | -0.6246092210 | 0.000195 | | 10 | -0.9999122970 | -0.6247846688 | 0.000078 | | 11 | -0.9999123246 | -0.6248540955 | 0.000031 | | 12 | -0.9999123288 | -0.6248815369 | 0.000012 | | 13 | -0.9999123295 | -0.6248923740 | 0.000005 | | 14 | -0.9999123296 | -0.6248966510 | 0.000002 | | 15 | -0.9999123296 | -0.6248983382 | 0.000001 | | 16 | -0.9999123296 | -0.6248990035 | 0.000000 | | 17 | -0.9999123296 | -0.6248992658 | 0.000000 | | 18 | -0.9999123296 | -0.6248993693 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.2939367506 au One-electron a energy: -0.6469683753 au One-electron b energy: -0.6469683753 au Kinetic energy: 0.9996503068 au Kinetic a energy: 0.4998251534 au Kinetic b energy: 0.4998251534 au Potential energy: -2.2935870574 au Potential a energy: -1.1467935287 au Potential b energy: -1.1467935287 au ------------------------------------------------- Two-electron energy: 0.1470307514 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.1470307514 au Two-electron bb energy: -0.0000000000 au Hartree energy: 0.7719301206 au Hartree aa energy: 0.3124496846 au Hartree ab energy: 0.1470307514 au Hartree bb energy: 0.3124496846 au Exchange energy: -0.6248993693 au Exchange a energy: -0.3124496846 au Exchange b energy: -0.3124496846 au ------------------------------------------------- Electronic energy: -1.1469059992 au Nuclear repulsion: 0.1469936696 au UHF energy: -0.9999123296 au ------------------------------------------------- UHF HOMO a energy: -13.603996 eV UHF LUMO a energy: 1.250811 eV UHF HOMOa-LUMOa gap: 14.854807 eV ------------------------------------------------- UHF HOMO b energy: -13.603996 eV UHF LUMO b energy: 1.250811 eV UHF HOMOb-LUMOb gap : 14.854807 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.235291 (exact) : 0.000000 : 0.999132 ------------------------------------------------- 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 -1.01078657 0.04564035 -0.05814450 0.06185765 0.00883775 2 0.00496126 -0.00582357 -0.23410051 0.05852827 -0.00308328 3 0.00762968 0.10236207 2.52899875 -0.51888335 -0.08687568 4 0.00269496 -0.06420278 -1.97231518 0.42216642 0.04893642 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 0.00001698 -0.01860221 0.00481735 -0.17569878 -0.64714722 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 -0.00006285 0.06610277 -0.01730298 0.63311798 2.33780005 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 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0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 0.08457282 -3.37718918 -3.17680916 59 0.00022674 -0.00062494 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 0.09813935 -3.36397014 -3.19567159 61 0.38895840 0.14112249 0.00000000 0.00000000 0.00000000 62 -0.06311190 0.17394749 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 -1.17168431 -0.01495110 0.05738620 64 0.17394749 0.06311190 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.17405183 0.06314976 0.00000000 0.00000000 0.00000000 67 -0.14112249 0.38895840 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 -1.17168431 -0.01495110 0.05738620 69 -0.06314976 0.17405183 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 -2.62226719 -0.03543968 0.13121013 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49993762 2 0.04596646 3 0.24542173 4 0.35101914 5 0.47444395 6 0.47806923 7 0.47806923 8 0.54493145 9 0.54493145 10 0.58405195 11 1.12855584 12 1.22279122 13 1.80046901 14 1.82492113 15 1.82492113 16 1.89507823 17 1.89507823 18 1.95044354 19 2.06813718 20 2.06813718 21 2.06815632 22 2.06815632 23 2.07366492 24 2.11291889 25 2.11291889 26 2.11292520 27 2.11292520 28 2.11756229 29 3.05789939 30 3.13483403 31 4.40043747 32 4.42987831 33 4.42987831 34 4.47999243 35 4.47999243 36 4.54615071 37 6.05499949 38 6.05499949 39 6.05500062 40 6.05500062 41 6.05500099 42 6.05500099 43 6.05510353 44 6.08670153 45 6.08670153 46 6.08670205 47 6.08670205 48 6.08670233 49 6.08670233 50 6.08680231 51 8.12083571 52 8.12083571 53 8.12083818 54 8.12083818 55 8.12243771 56 8.16497665 57 8.16497665 58 8.16497814 59 8.16497814 60 8.16657550 61 9.64027871 62 9.68964321 63 9.69991964 64 9.69991964 65 9.70282129 66 9.74349689 67 9.74349689 68 9.77264871 69 22.34849305 70 22.52908062 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49993762 2 0.04596646 3 0.24542173 4 0.35101914 5 0.47444395 6 0.47806923 7 0.47806923 8 0.54493145 9 0.54493145 10 0.58405195 11 1.12855584 12 1.22279122 13 1.80046901 14 1.82492113 15 1.82492113 16 1.89507823 17 1.89507823 18 1.95044354 19 2.06813718 20 2.06813718 21 2.06815632 22 2.06815632 23 2.07366492 24 2.11291889 25 2.11291889 26 2.11292520 27 2.11292520 28 2.11756229 29 3.05789939 30 3.13483403 31 4.40043747 32 4.42987831 33 4.42987831 34 4.47999243 35 4.47999243 36 4.54615071 37 6.05499949 38 6.05499949 39 6.05500062 40 6.05500062 41 6.05500099 42 6.05500099 43 6.05510353 44 6.08670153 45 6.08670153 46 6.08670205 47 6.08670205 48 6.08670233 49 6.08670233 50 6.08680231 51 8.12083571 52 8.12083571 53 8.12083818 54 8.12083818 55 8.12243771 56 8.16497665 57 8.16497665 58 8.16497814 59 8.16497814 60 8.16657550 61 9.64027871 62 9.68964321 63 9.69991964 64 9.69991964 65 9.70282129 66 9.74349689 67 9.74349689 68 9.77264871 69 22.34849305 70 22.52908062 Total CPU time for UHF = 1.433 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.410 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 | 0.547331 | 14.893627 | | 2 | 0.547448 | 14.896820 | | 3 | 0.789112 | 21.472843 | | 4 | 0.789239 | 21.476281 | | 5 | 0.855535 | 23.280287 | | 6 | 0.856316 | 23.301535 | | 7 | 1.008409 | 27.440202 | | 8 | 1.016364 | 27.656663 | | 9 | 1.036049 | 28.192326 | | 10 | 1.036049 | 28.192326 | | 11 | 1.041013 | 28.327405 | | 12 | 1.041013 | 28.327405 | | 13 | 1.047815 | 28.512500 | | 14 | 1.047815 | 28.512500 | | 15 | 1.048102 | 28.520302 | | 16 | 1.048102 | 28.520302 | | 17 | 1.106723 | 30.115474 | | 18 | 1.108070 | 30.152120 | | 19 | 1.704969 | 46.394576 | | 20 | 1.705172 | 46.400086 | ------------------------------------------------------------- *** 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| -13.603996 -13.603996| 0.016062 0.016062| 0.964240 0.964240| -13.588508 -13.588508| | 2| 1.250811 1.250811| -0.743035 -0.743035| 0.982665 0.982665| 0.520656 0.520656| | 3| 6.678265 6.678265| -0.191051 -0.191051| 0.993193 0.993193| 6.488515 6.488515| | 4| 9.551717 9.551717| -0.923706 -0.923706| 0.971134 0.971134| 8.654676 8.654676| | 5| 12.910277 12.910277| -0.376185 -0.376185| 0.986718 0.986718| 12.539089 12.539089| | 6| 13.008926 13.008926| -0.287340 -0.287340| 0.990591 0.990591| 12.724290 12.724290| | 7| 13.008926 13.008926| -0.287340 -0.287340| 0.990591 0.990591| 12.724290 12.724290| | 8| 14.828340 14.828340| -0.568893 -0.568893| 0.978596 0.978596| 14.271624 14.271624| | 9| 14.828340 14.828340| -0.568893 -0.568893| 0.978596 0.978596| 14.271624 14.271624| | 10| 15.892863 15.892863| -0.624165 -0.624165| 0.830695 0.830695| 15.374373 15.374373| | 11| 30.709569 30.709569| -0.536980 -0.536980| 0.739212 0.739212| 30.312627 30.312627| | 12| 33.273844 33.273844| -0.530436 -0.530436| 0.550375 0.550375| 32.981905 32.981905| | 13| 48.993257 48.993257| -0.780425 -0.780425| 0.933122 0.933122| 48.265026 48.265026| | 14| 49.658633 49.658633| -0.843707 -0.843707| 0.947620 0.947620| 48.859120 48.859120| | 15| 49.658633 49.658633| -0.843707 -0.843707| 0.947620 0.947620| 48.859120 48.859120| | 16| 51.567705 51.567705| -1.040279 -1.040279| 0.932388 0.932388| 50.597761 50.597761| | 17| 51.567705 51.567705| -1.040279 -1.040279| 0.932388 0.932388| 50.597761 50.597761| | 18| 53.074272 53.074272| -1.130607 -1.130607| 0.896805 0.896805| 52.060339 52.060339| | 19| 56.276879 56.276879| -0.560161 -0.560161| 0.955490 0.955490| 55.741651 55.741651| | 20| 56.276879 56.276879| -0.560161 -0.560161| 0.955490 0.955490| 55.741651 55.741651| | 21| 56.277400 56.277400| -0.550116 -0.550116| 0.952820 0.952820| 55.753238 55.753238| | 22| 56.277400 56.277400| -0.550116 -0.550116| 0.952820 0.952820| 55.753238 55.753238| | 23| 56.427297 56.427297| -0.569647 -0.569647| 0.921999 0.921999| 55.902082 55.902082| | 24| 57.495451 57.495451| -0.660046 -0.660046| 0.950737 0.950737| 56.867922 56.867922| | 25| 57.495451 57.495451| -0.660046 -0.660046| 0.950737 0.950737| 56.867922 56.867922| | 26| 57.495623 57.495623| -0.656093 -0.656093| 0.944810 0.944810| 56.875740 56.875740| | 27| 57.495623 57.495623| -0.656093 -0.656093| 0.944810 0.944810| 56.875740 56.875740| | 28| 57.621805 57.621805| -0.677352 -0.677352| 0.918868 0.918868| 56.999407 56.999407| | 29| 83.209681 83.209681| 0.318311 0.318311| 0.463757 0.463757| 83.357300 83.357300| | 30| 85.303179 85.303179| 0.385354 0.385354| 0.665812 0.665812| 85.559752 85.559752| | 31| 119.742003 119.742003| -0.609125 -0.609125| 0.875002 0.875002| 119.209017 119.209017| | 32| 120.543129 120.543129| -0.741455 -0.741455| 0.677171 0.677171| 120.041037 120.041037| | 33| 120.543129 120.543129| -0.741455 -0.741455| 0.677171 0.677171| 120.041037 120.041037| | 34| 121.906803 121.906803| -0.754398 -0.754398| 0.855167 0.855167| 121.261667 121.261667| | 35| 121.906803 121.906803| -0.754398 -0.754398| 0.855167 0.855167| 121.261667 121.261667| | 36| 123.707062 123.707062| -0.808476 -0.808476| 0.890811 0.890811| 122.986863 122.986863| | 37| 164.764928 164.764928| -0.766818 -0.766818| 0.959699 0.959699| 164.029014 164.029014| | 38| 164.764928 164.764928| -0.766818 -0.766818| 0.959699 0.959699| 164.029014 164.029014| | 39| 164.764959 164.764959| -0.766293 -0.766293| 0.959682 0.959682| 164.029561 164.029561| | 40| 164.764959 164.764959| -0.766293 -0.766293| 0.959682 0.959682| 164.029561 164.029561| | 41| 164.764969 164.764969| -0.765596 -0.765596| 0.959640 0.959640| 164.030273 164.030273| | 42| 164.764969 164.764969| -0.765596 -0.765596| 0.959640 0.959640| 164.030273 164.030273| | 43| 164.767759 164.767759| -0.765352 -0.765352| 0.959541 0.959541| 164.033373 164.033373| | 44| 165.627585 165.627585| -0.805199 -0.805199| 0.957584 0.957584| 164.856539 164.856539| | 45| 165.627585 165.627585| -0.805199 -0.805199| 0.957584 0.957584| 164.856539 164.856539| | 46| 165.627599 165.627599| -0.804195 -0.804195| 0.957040 0.957040| 164.857952 164.857952| | 47| 165.627599 165.627599| -0.804195 -0.804195| 0.957040 0.957040| 164.857952 164.857952| | 48| 165.627607 165.627607| -0.804670 -0.804670| 0.957565 0.957565| 164.857083 164.857083| | 49| 165.627607 165.627607| -0.804670 -0.804670| 0.957565 0.957565| 164.857083 164.857083| | 50| 165.630327 165.630327| -0.803622 -0.803622| 0.957214 0.957214| 164.861089 164.861089| | 51| 220.979195 220.979195| -2.234343 -2.234343| 0.867090 0.867090| 219.041819 219.041819| | 52| 220.979195 220.979195| -2.234343 -2.234343| 0.867090 0.867090| 219.041819 219.041819| | 53| 220.979262 220.979262| -2.224712 -2.224712| 0.865367 0.865367| 219.054071 219.054071| | 54| 220.979262 220.979262| -2.224712 -2.224712| 0.865367 0.865367| 219.054071 219.054071| | 55| 221.022788 221.022788| -2.227773 -2.227773| 0.865002 0.865002| 219.095759 219.095759| | 56| 222.180331 222.180331| -2.328722 -2.328722| 0.860496 0.860496| 220.176475 220.176475| | 57| 222.180331 222.180331| -2.328722 -2.328722| 0.860496 0.860496| 220.176475 220.176475| | 58| 222.180372 222.180372| -2.319635 -2.319635| 0.859532 0.859532| 220.186571 220.186571| | 59| 222.180372 222.180372| -2.319635 -2.319635| 0.859532 0.859532| 220.186571 220.186571| | 60| 222.223838 222.223838| -2.324961 -2.324961| 0.852878 0.852878| 220.240929 220.240929| | 61| 262.325345 262.325345| -2.740853 -2.740853| 0.851712 0.851712| 259.990928 259.990928| | 62| 263.668622 263.668622| -1.737252 -1.737252| 0.926606 0.926606| 262.058874 262.058874| | 63| 263.948258 263.948258| -1.708233 -1.708233| 0.928218 0.928218| 262.362644 262.362644| | 64| 263.948258 263.948258| -1.708233 -1.708233| 0.928218 0.928218| 262.362644 262.362644| | 65| 264.027216 264.027216| -2.825653 -2.825653| 0.883343 0.883343| 261.531194 261.531194| | 66| 265.134055 265.134055| -1.777405 -1.777405| 0.925595 0.925595| 263.488897 263.488897| | 67| 265.134055 265.134055| -1.777405 -1.777405| 0.925595 0.925595| 263.488897 263.488897| | 68| 265.927317 265.927317| -1.852283 -1.852283| 0.920050 0.920050| 264.223123 264.223123| | 69| 608.133471 608.133471| -0.908471 -0.908471| 0.969209 0.969209| 607.252972 607.252972| | 70| 613.047510 613.047510| -1.107818 -1.107818| 0.953640 0.953640| 611.991049 611.991049| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: -13.588508 eV UG0W0 LUMO energy: 0.520656 eV UG0W0 HOMO-LUMO gap : 14.109164 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.028236 au RPA@UG0W0 correlation energy: -0.028324 au GM@UG0W0 total energy : -1.054072 au GM@UG0W0 correlation energy: -0.054160 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.366322 | 9.968133 | | 2 | 0.366427 | 9.970975 | | 3 | 0.481422 | 13.100159 | | 4 | 0.482218 | 13.121820 | | 5 | 0.580432 | 15.794364 | | 6 | 0.590085 | 16.057027 | | 7 | 0.605839 | 16.485730 | | 8 | 0.605839 | 16.485730 | | 9 | 0.611543 | 16.640940 | | 10 | 0.611543 | 16.640940 | | 11 | 0.711923 | 19.372419 | | 12 | 0.713204 | 19.407264 | | 13 | 0.880044 | 23.947222 | | 14 | 0.880044 | 23.947222 | | 15 | 0.880079 | 23.948182 | | 16 | 0.880079 | 23.948182 | | 17 | 0.887073 | 24.138479 | | 18 | 0.887786 | 24.157892 | | 19 | 1.246561 | 33.920642 | | 20 | 1.246583 | 33.921253 | ------------------------------------------------------------- --------------------------------------------------------------- Transition dipole moment (au) --------------------------------------------------------------- # X Y Z dip. str. osc. str. --------------------------------------------------------------- 1 -0.000000 -0.000000 0.000000 0.000000 0.000000 2 -0.000000 0.000000 -0.383864 0.147351 0.035996 3 -0.000000 -0.000000 0.179324 0.032157 0.010321 4 -0.000000 -0.000000 0.000000 0.000000 0.000000 5 -0.000000 0.000000 -1.213706 1.473081 0.570016 6 -0.000000 0.000000 -0.000000 0.000000 0.000000 7 -0.000000 0.000000 -0.000000 0.000000 0.000000 8 -0.000000 -0.000000 0.000000 0.000000 0.000000 9 1.312964 -0.243529 -0.000000 1.783180 0.726994 10 -0.243529 -1.312964 -0.000000 1.783180 0.726994 11 0.000000 0.000000 -0.416827 0.173745 0.082462 12 0.000000 -0.000000 -0.000000 0.000000 0.000000 13 0.004222 0.015589 -0.000000 0.000261 0.000153 14 -0.015589 0.004222 0.000000 0.000261 0.000153 15 0.000000 0.000000 -0.000000 0.000000 0.000000 16 0.000000 -0.000000 0.000000 0.000000 0.000000 17 -0.000000 -0.000000 0.000000 0.000000 0.000000 18 -0.000000 0.000000 -0.065671 0.004313 0.002553 19 -0.000000 0.000000 0.000000 0.000000 0.000000 20 0.000000 0.000000 0.008747 0.000077 0.000064 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 9.968133 eV f = 0.0000 = 0.2625 ------------------------------------------------------------- 1A -> 2A = 0.697567 1A -> 3A = 0.103795 1B -> 2B = -0.697567 1B -> 3B = 0.103795 ------------------------------------------------------------- Excitation n. 2: 9.970975 eV f = 0.0360 = 0.2743 ------------------------------------------------------------- 1A -> 2A = -0.698125 1B -> 2B = -0.698125 ------------------------------------------------------------- Excitation n. 3: 13.100159 eV f = 0.0103 = 0.9571 ------------------------------------------------------------- 1A -> 3A = -0.695713 1B -> 3B = 0.695713 ------------------------------------------------------------- Excitation n. 4: 13.121820 eV f = 0.0000 = 0.9570 ------------------------------------------------------------- 1A -> 2A = -0.100005 1A -> 3A = 0.694789 1B -> 2B = 0.100005 1B -> 3B = 0.694789 ------------------------------------------------------------- Excitation n. 5: 15.794364 eV f = 0.5700 = 0.9128 ------------------------------------------------------------- 1A -> 4A = -0.470478 1A -> 5A = -0.483573 1A -> 10A = 0.193032 1B -> 4B = 0.470478 1B -> 5B = 0.483573 1B -> 10B = 0.193032 ------------------------------------------------------------- Excitation n. 6: 16.057027 eV f = 0.0000 = 0.9066 ------------------------------------------------------------- 1A -> 4A = 0.485248 1A -> 5A = 0.471192 1A -> 10A = -0.192234 1B -> 4B = 0.485248 1B -> 5B = 0.471192 1B -> 10B = 0.192234 ------------------------------------------------------------- Excitation n. 7: 16.485730 eV f = 0.0000 = 1.0009 ------------------------------------------------------------- 1A -> 6A = -0.687514 1A -> 7A = 0.159402 1B -> 6B = -0.700539 ------------------------------------------------------------- Excitation n. 8: 16.485730 eV f = 0.0000 = 1.0009 ------------------------------------------------------------- 1A -> 6A = -0.159402 1A -> 7A = -0.687514 1B -> 7B = -0.700539 ------------------------------------------------------------- Excitation n. 9: 16.640940 eV f = 0.7270 = 0.9995 ------------------------------------------------------------- 1A -> 6A = 0.687510 1A -> 7A = -0.158372 1B -> 6B = -0.700183 ------------------------------------------------------------- Excitation n. 10: 16.640940 eV f = 0.7270 = 0.9995 ------------------------------------------------------------- 1A -> 6A = -0.158372 1A -> 7A = -0.687510 1B -> 7B = 0.700183 ------------------------------------------------------------- Excitation n. 11: 19.372419 eV f = 0.0825 = 0.8815 ------------------------------------------------------------- 1A -> 4A = 0.524410 1A -> 5A = -0.451680 1A -> 10A = 0.139895 1B -> 4B = -0.524410 1B -> 5B = 0.451680 1B -> 10B = 0.139895 ------------------------------------------------------------- Excitation n. 12: 19.407264 eV f = 0.0000 = 0.8836 ------------------------------------------------------------- 1A -> 4A = 0.511001 1A -> 5A = -0.464171 1A -> 10A = 0.148272 1B -> 4B = 0.511001 1B -> 5B = -0.464171 1B -> 10B = -0.148272 ------------------------------------------------------------- Excitation n. 13: 23.947222 eV f = 0.0002 = 1.0005 ------------------------------------------------------------- 1A -> 8A = -0.574534 1A -> 9A = 0.410265 1B -> 8B = 0.566037 1B -> 9B = 0.421912 ------------------------------------------------------------- Excitation n. 14: 23.947222 eV f = 0.0002 = 1.0005 ------------------------------------------------------------- 1A -> 8A = -0.410265 1A -> 9A = -0.574534 1B -> 8B = -0.421912 1B -> 9B = 0.566037 ------------------------------------------------------------- Excitation n. 15: 23.948182 eV f = 0.0000 = 0.9991 ------------------------------------------------------------- 1A -> 8A = -0.522638 1A -> 9A = 0.474972 1B -> 8B = -0.611818 1B -> 9B = -0.352743 ------------------------------------------------------------- Excitation n. 16: 23.948182 eV f = 0.0000 = 0.9991 ------------------------------------------------------------- 1A -> 8A = 0.474972 1A -> 9A = 0.522638 1B -> 8B = -0.352743 1B -> 9B = 0.611818 ------------------------------------------------------------- Excitation n. 17: 24.138479 eV f = 0.0000 = 1.0049 ------------------------------------------------------------- 1A -> 5A = -0.238897 1A -> 10A = -0.662510 1B -> 5B = -0.238897 1B -> 10B = 0.662510 ------------------------------------------------------------- Excitation n. 18: 24.157892 eV f = 0.0026 = 0.9875 ------------------------------------------------------------- 1A -> 5A = 0.234112 1A -> 10A = 0.664158 1B -> 5B = -0.234112 1B -> 10B = 0.664158 ------------------------------------------------------------- Excitation n. 19: 33.920642 eV f = 0.0000 = 1.0003 ------------------------------------------------------------- 1A -> 11A = -0.704558 1B -> 11B = 0.704558 ------------------------------------------------------------- Excitation n. 20: 33.921253 eV f = 0.0001 = 0.9999 ------------------------------------------------------------- 1A -> 11A = 0.704528 1B -> 11B = 0.704528 Thomas-Reiche-Kuhn sum rule = 2.155705 ------------------------------------------------------------------------------- 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 = -0.9999123296 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.513 seconds Total CPU time for QuAcK = 18.142 seconds