210 significant shell pairs computed in 0.000113 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.420191 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 5.7636646826 ------------------ Nuclear repulsion energy = 0.1735007248 ------------------ 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 = 1.057 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.8141290197 | -0.4033261731 | 1.000000 | | 2 | -0.8716794129 | -0.4081869803 | 0.075347 | | 3 | -0.9485816396 | -0.5017961307 | 0.075561 | | 4 | -0.9900394945 | -0.5753682584 | 0.035559 | | 5 | -0.9985118090 | -0.6052161383 | 0.012753 | | 6 | -0.9997955218 | -0.6167091263 | 0.004694 | | 7 | -0.9999835820 | -0.6213065773 | 0.001967 | | 8 | -1.0000116954 | -0.6231734605 | 0.000812 | | 9 | -1.0000159990 | -0.6239328696 | 0.000333 | | 10 | -1.0000166695 | -0.6242411360 | 0.000136 | | 11 | -1.0000167752 | -0.6243659381 | 0.000055 | | 12 | -1.0000167920 | -0.6244163459 | 0.000022 | | 13 | -1.0000167947 | -0.6244366673 | 0.000009 | | 14 | -1.0000167951 | -0.6244448477 | 0.000004 | | 15 | -1.0000167952 | -0.6244481370 | 0.000001 | | 16 | -1.0000167952 | -0.6244494584 | 0.000001 | | 17 | -1.0000167952 | -0.6244499890 | 0.000000 | | 18 | -1.0000167952 | -0.6244502019 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.3472059183 au One-electron a energy: -0.6736029592 au One-electron b energy: -0.6736029592 au Kinetic energy: 0.9986998169 au Kinetic a energy: 0.4993499085 au Kinetic b energy: 0.4993499085 au Potential energy: -2.3459057352 au Potential a energy: -1.1729528676 au Potential b energy: -1.1729528676 au ------------------------------------------------- Two-electron energy: 0.1736883983 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.1736883983 au Two-electron bb energy: -0.0000000000 au Hartree energy: 0.7981386002 au Hartree aa energy: 0.3122251009 au Hartree ab energy: 0.1736883983 au Hartree bb energy: 0.3122251009 au Exchange energy: -0.6244502019 au Exchange a energy: -0.3122251009 au Exchange b energy: -0.3122251009 au ------------------------------------------------- Electronic energy: -1.1735175200 au Nuclear repulsion: 0.1735007248 au UHF energy: -1.0000167952 au ------------------------------------------------- UHF HOMO a energy: -13.603368 eV UHF LUMO a energy: 1.301487 eV UHF HOMOa-LUMOa gap: 14.904855 eV ------------------------------------------------- UHF HOMO b energy: -13.603368 eV UHF LUMO b energy: 1.301487 eV UHF HOMOb-LUMOb gap : 14.904855 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.232052 (exact) : 0.000000 : 0.995514 ------------------------------------------------- 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 1.01023820 0.07583928 -0.07903196 -0.01193272 0.14055509 2 -0.00495565 -0.00482152 -0.24498289 -0.02361458 0.04241844 3 -0.00752427 0.09282872 2.63545260 0.16124929 -0.34470082 4 -0.00249099 -0.01252919 -2.06624095 -0.29022088 0.06414823 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 0.00017814 -0.00609221 0.04089619 0.05045580 -0.58405822 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 -0.00064326 0.01834010 -0.14713358 -0.17468282 2.11343765 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 0.00028297 -0.02244311 0.07559067 0.13599138 -1.16698041 14 0.00071778 -0.00087441 -0.02404395 -0.00139337 0.00221578 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 0.00071778 -0.00087441 -0.02404395 -0.00139337 0.00221578 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 0.00070987 -0.00172092 -0.02428470 0.00203737 0.00760684 20 0.00090210 -0.01193091 -0.27892234 -0.00568369 0.05760896 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23 0.00090210 -0.01193091 -0.27892234 -0.00568369 0.05760896 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25 0.00093945 -0.00953932 -0.27749244 -0.01851780 0.03353604 26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 28 0.00011623 -0.00381394 0.02675432 0.03280953 -0.37949335 29 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0.00000000 0.00000000 41 0.02043640 0.32404578 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 0.81979369 -0.06337841 -0.01132305 43 2.04145058 -0.12874692 0.00000000 0.00000000 0.00000000 44 -0.12874692 -2.04145058 0.00000000 0.00000000 0.00000000 45 0.00000000 0.00000000 -4.83316531 0.23018700 0.03494475 46 -0.16346982 0.01030945 0.00000000 0.00000000 0.00000000 47 0.01030945 0.16346982 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 0.45414649 -0.02888116 0.01598439 49 0.00000000 0.00000000 -0.03329479 3.54252203 -3.48212366 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 -0.00733823 0.00046280 0.00000000 0.00000000 0.00000000 52 0.00000000 0.00000000 -0.03329479 3.54252203 -3.48212366 53 0.00046280 0.00733823 0.00000000 0.00000000 0.00000000 54 0.00000000 0.00000000 0.03744778 3.52693468 -3.49491240 55 0.00000000 0.00000000 0.04182145 3.25518636 -3.30583765 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00610866 -0.00038525 0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 0.04182145 3.25518636 -3.30583765 59 -0.00038525 -0.00610866 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 -0.01976833 3.27532682 -3.29118192 61 -1.13085020 0.07131864 0.00000000 0.00000000 0.00000000 62 0.03189467 0.50573158 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 1.16976441 -0.04296921 -0.00401038 64 -0.50573158 0.03189467 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -0.50731529 0.03199454 0.00000000 0.00000000 0.00000000 67 0.07131864 1.13085020 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 1.16976441 -0.04296921 -0.00401038 69 0.03199454 0.50731529 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 2.63177574 -0.10594996 -0.01870502 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49991455 2 0.04782876 3 0.25274320 4 0.35784443 5 0.43056968 6 0.47421960 7 0.47421960 8 0.54876725 9 0.54876725 10 0.66010194 11 1.11827216 12 1.22564012 13 1.79308781 14 1.81887189 15 1.81887189 16 1.90078736 17 1.90078736 18 1.95500374 19 2.06807784 20 2.06807784 21 2.06930130 22 2.06930130 23 2.09430487 24 2.11281565 25 2.11281565 26 2.11384304 27 2.11384304 28 2.20129122 29 3.04614656 30 3.14931553 31 4.42423771 32 4.42423771 33 4.43656165 34 4.48764220 35 4.48764220 36 4.59592163 37 6.05488603 38 6.05488603 39 6.05488698 40 6.05488698 41 6.05492250 42 6.05492250 43 6.05626524 44 6.08655612 45 6.08655612 46 6.08655901 47 6.08655901 48 6.08658429 49 6.08658429 50 6.08789699 51 8.12067759 52 8.12067759 53 8.12078197 54 8.12078197 55 8.12612801 56 8.16477765 57 8.16477765 58 8.16497398 59 8.16497398 60 8.17766001 61 9.63257180 62 9.69845970 63 9.69845970 64 9.70769613 65 9.71957962 66 9.74574081 67 9.74574081 68 9.78923644 69 22.21404474 70 22.69018085 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49991455 2 0.04782876 3 0.25274320 4 0.35784443 5 0.43056968 6 0.47421960 7 0.47421960 8 0.54876725 9 0.54876725 10 0.66010194 11 1.11827216 12 1.22564012 13 1.79308781 14 1.81887189 15 1.81887189 16 1.90078736 17 1.90078736 18 1.95500374 19 2.06807784 20 2.06807784 21 2.06930130 22 2.06930130 23 2.09430487 24 2.11281565 25 2.11281565 26 2.11384304 27 2.11384304 28 2.20129122 29 3.04614656 30 3.14931553 31 4.42423771 32 4.42423771 33 4.43656165 34 4.48764220 35 4.48764220 36 4.59592163 37 6.05488603 38 6.05488603 39 6.05488698 40 6.05488698 41 6.05492250 42 6.05492250 43 6.05626524 44 6.08655612 45 6.08655612 46 6.08655901 47 6.08655901 48 6.08658429 49 6.08658429 50 6.08789699 51 8.12067759 52 8.12067759 53 8.12078197 54 8.12078197 55 8.12612801 56 8.16477765 57 8.16477765 58 8.16497398 59 8.16497398 60 8.17766001 61 9.63257180 62 9.69845970 63 9.69845970 64 9.70769613 65 9.71957962 66 9.74574081 67 9.74574081 68 9.78923644 69 22.21404474 70 22.69018085 Total CPU time for UHF = 1.577 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.891 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 | 0.550526 | 14.980568 | | 2 | 0.551500 | 15.007082 | | 3 | 0.797140 | 21.691285 | | 4 | 0.797716 | 21.706969 | | 5 | 0.859935 | 23.400012 | | 6 | 0.860259 | 23.408852 | | 7 | 0.958189 | 26.073664 | | 8 | 0.973214 | 26.482493 | | 9 | 1.021117 | 27.786012 | | 10 | 1.021117 | 27.786012 | | 11 | 1.030233 | 28.034066 | | 12 | 1.030233 | 28.034066 | | 13 | 1.060656 | 28.861924 | | 14 | 1.060656 | 28.861924 | | 15 | 1.061118 | 28.874497 | | 16 | 1.061118 | 28.874497 | | 17 | 1.188515 | 32.341149 | | 18 | 1.188545 | 32.341945 | | 19 | 1.681817 | 45.764567 | | 20 | 1.684233 | 45.830325 | ------------------------------------------------------------- *** 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| -13.603368 -13.603368| 0.032450 0.032450| 0.963231 0.963231| -13.572111 -13.572111| | 2| 1.301487 1.301487| -0.775198 -0.775198| 0.981480 0.981480| 0.540645 0.540645| | 3| 6.877493 6.877493| -0.174020 -0.174020| 0.993477 0.993477| 6.704608 6.704608| | 4| 9.737443 9.737443| -0.998910 -0.998910| 0.967952 0.967952| 8.770546 8.770546| | 5| 11.716398 11.716398| -0.374397 -0.374397| 0.986126 0.986126| 11.347196 11.347196| | 6| 12.904173 12.904173| -0.309704 -0.309704| 0.989584 0.989584| 12.597694 12.597694| | 7| 12.904173 12.904173| -0.309704 -0.309704| 0.989584 0.989584| 12.597694 12.597694| | 8| 14.932717 14.932717| -0.577123 -0.577123| 0.978077 0.978077| 14.368247 14.368247| | 9| 14.932717 14.932717| -0.577123 -0.577123| 0.978077 0.978077| 14.368247 14.368247| | 10| 17.962289 17.962289| -0.609336 -0.609336| 0.964493 0.964493| 17.374588 17.374588| | 11| 30.429736 30.429736| -0.543990 -0.543990| 0.689710 0.689710| 30.054540 30.054540| | 12| 33.351366 33.351366| -0.287440 -0.287440| 0.495819 0.495819| 33.208848 33.208848| | 13| 48.792404 48.792404| -0.730057 -0.730057| 0.776313 0.776313| 48.225652 48.225652| | 14| 49.494025 49.494025| -0.851422 -0.851422| 0.943392 0.943392| 48.690801 48.690801| | 15| 49.494025 49.494025| -0.851422 -0.851422| 0.943392 0.943392| 48.690801 48.690801| | 16| 51.723059 51.723059| -1.066740 -1.066740| 0.930470 0.930470| 50.730488 50.730488| | 17| 51.723059 51.723059| -1.066740 -1.066740| 0.930470 0.930470| 50.730488 50.730488| | 18| 53.198361 53.198361| -0.801192 -0.801192| 0.856647 0.856647| 52.512022 52.512022| | 19| 56.275264 56.275264| -0.575239 -0.575239| 0.954382 0.954382| 55.726267 55.726267| | 20| 56.275264 56.275264| -0.575239 -0.575239| 0.954382 0.954382| 55.726267 55.726267| | 21| 56.308556 56.308556| -0.540890 -0.540890| 0.943908 0.943908| 55.798006 55.798006| | 22| 56.308556 56.308556| -0.540890 -0.540890| 0.943908 0.943908| 55.798006 55.798006| | 23| 56.988938 56.988938| -0.677965 -0.677965| 0.679940 0.679940| 56.527963 56.527963| | 24| 57.492642 57.492642| -0.675338 -0.675338| 0.949660 0.949660| 56.851301 56.851301| | 25| 57.492642 57.492642| -0.675338 -0.675338| 0.949660 0.949660| 56.851301 56.851301| | 26| 57.520599 57.520599| -0.645627 -0.645627| 0.930808 0.930808| 56.919645 56.919645| | 27| 57.520599 57.520599| -0.645627 -0.645627| 0.930808 0.930808| 56.919645 56.919645| | 28| 59.900185 59.900185| -0.217847 -0.217847| 0.231455 0.231455| 59.849763 59.849763| | 29| 82.889870 82.889870| 0.598049 0.598049| 0.551149 0.551149| 83.219484 83.219484| | 30| 85.697240 85.697240| 1.020278 1.020278| 0.135009 0.135009| 85.834987 85.834987| | 31| 120.389640 120.389640| -0.725268 -0.725268| 0.719247 0.719247| 119.867993 119.867993| | 32| 120.389640 120.389640| -0.725268 -0.725268| 0.719247 0.719247| 119.867993 119.867993| | 33| 120.724992 120.724992| -0.463185 -0.463185| 0.734415 0.734415| 120.384822 120.384822| | 34| 122.114964 122.114964| -0.764258 -0.764258| 0.850382 0.850382| 121.465053 121.465053| | 35| 122.114964 122.114964| -0.764258 -0.764258| 0.850382 0.850382| 121.465053 121.465053| | 36| 125.061397 125.061397| -0.783359 -0.783359| 0.902446 0.902446| 124.354458 124.354458| | 37| 164.761841 164.761841| -0.786555 -0.786555| 0.958628 0.958628| 164.007827 164.007827| | 38| 164.761841 164.761841| -0.786555 -0.786555| 0.958628 0.958628| 164.007827 164.007827| | 39| 164.761867 164.761867| -0.784430 -0.784430| 0.958563 0.958563| 164.009942 164.009942| | 40| 164.761867 164.761867| -0.784430 -0.784430| 0.958563 0.958563| 164.009942 164.009942| | 41| 164.762833 164.762833| -0.781063 -0.781063| 0.958260 0.958260| 164.014371 164.014371| | 42| 164.762833 164.762833| -0.781063 -0.781063| 0.958260 0.958260| 164.014371 164.014371| | 43| 164.799371 164.799371| -0.779588 -0.779588| 0.957584 0.957584| 164.052851 164.052851| | 44| 165.623628 165.623628| -0.822730 -0.822730| 0.956449 0.956449| 164.836728 164.836728| | 45| 165.623628 165.623628| -0.822730 -0.822730| 0.956449 0.956449| 164.836728 164.836728| | 46| 165.623707 165.623707| -0.824879 -0.824879| 0.956521 0.956521| 164.834693 164.834693| | 47| 165.623707 165.623707| -0.824879 -0.824879| 0.956521 0.956521| 164.834693 164.834693| | 48| 165.624395 165.624395| -0.819489 -0.819489| 0.955432 0.955432| 164.841429 164.841429| | 49| 165.624395 165.624395| -0.819489 -0.819489| 0.955432 0.955432| 164.841429 164.841429| | 50| 165.660115 165.660115| -0.819180 -0.819180| 0.949277 0.949277| 164.882486 164.882486| | 51| 220.974893 220.974893| -2.248466 -2.248466| 0.866007 0.866007| 219.027706 219.027706| | 52| 220.974893 220.974893| -2.248466 -2.248466| 0.866007 0.866007| 219.027706 219.027706| | 53| 220.977733 220.977733| -2.215973 -2.215973| 0.862636 0.862636| 219.066154 219.066154| | 54| 220.977733 220.977733| -2.215973 -2.215973| 0.862636 0.862636| 219.066154 219.066154| | 55| 221.123206 221.123206| -2.206301 -2.206301| 0.844270 0.844270| 219.260491 219.260491| | 56| 222.174916 222.174916| -2.343167 -2.343167| 0.859256 0.859256| 220.161537 220.161537| | 57| 222.174916 222.174916| -2.343167 -2.343167| 0.859256 0.859256| 220.161537 220.161537| | 58| 222.180259 222.180259| -2.311805 -2.311805| 0.857354 0.857354| 220.198224 220.198224| | 59| 222.180259 222.180259| -2.311805 -2.311805| 0.857354 0.857354| 220.198224 220.198224| | 60| 222.525463 222.525463| -2.337003 -2.337003| 0.834235 0.834235| 220.575853 220.575853| | 61| 262.115630 262.115630| -2.756991 -2.756991| 0.866571 0.866571| 259.726501 259.726501| | 62| 263.908531 263.908531| -1.724341 -1.724341| 0.927366 0.927366| 262.309436 262.309436| | 63| 263.908531 263.908531| -1.724341 -1.724341| 0.927366 0.927366| 262.309436 262.309436| | 64| 264.159867 264.159867| -2.766882 -2.766882| 0.501843 0.501843| 262.771326 262.771326| | 65| 264.483233 264.483233| -2.064755 -2.064755| 0.757753 0.757753| 262.918658 262.918658| | 66| 265.195115 265.195115| -1.803450 -1.803450| 0.922363 0.922363| 263.531680 263.531680| | 67| 265.195115 265.195115| -1.803450 -1.803450| 0.922363 0.922363| 263.531680 263.531680| | 68| 266.378692 266.378692| -1.919060 -1.919060| 0.782208 0.782208| 264.877588 264.877588| | 69| 604.474946 604.474946| -0.832186 -0.832186| 0.973244 0.973244| 603.665027 603.665027| | 70| 617.431270 617.431270| -1.716118 -1.716118| 0.815389 0.815389| 616.031967 616.031967| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: -13.572111 eV UG0W0 LUMO energy: 0.540645 eV UG0W0 HOMO-LUMO gap : 14.112756 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.028433 au RPA@UG0W0 correlation energy: -0.028417 au GM@UG0W0 total energy : -1.054337 au GM@UG0W0 correlation energy: -0.054320 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.342457 | 9.318731 | | 2 | 0.343363 | 9.343389 | | 3 | 0.484359 | 13.180091 | | 4 | 0.487177 | 13.256756 | | 5 | 0.579788 | 15.776838 | | 6 | 0.594765 | 16.184367 | | 7 | 0.602443 | 16.393322 | | 8 | 0.602443 | 16.393322 | | 9 | 0.612219 | 16.659314 | | 10 | 0.612219 | 16.659314 | | 11 | 0.678582 | 18.465167 | | 12 | 0.680835 | 18.526470 | | 13 | 0.855669 | 23.283933 | | 14 | 0.855669 | 23.283933 | | 15 | 0.856110 | 23.295952 | | 16 | 0.856110 | 23.295952 | | 17 | 0.906648 | 24.671146 | | 18 | 0.909640 | 24.752573 | | 19 | 1.240833 | 33.764789 | | 20 | 1.241454 | 33.781689 | ------------------------------------------------------------- --------------------------------------------------------------- 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 0.569382 0.324196 0.074211 3 -0.000000 -0.000000 -0.364511 0.132868 0.042904 4 -0.000000 -0.000000 0.000000 0.000000 0.000000 5 -0.000000 -0.000000 1.125949 1.267761 0.490022 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 -0.242731 -1.314426 -0.000000 1.786633 0.729207 10 -1.314426 0.242731 -0.000000 1.786633 0.729207 11 -0.000000 0.000000 -0.300349 0.090210 0.040810 12 -0.000000 -0.000000 0.000000 0.000000 0.000000 13 0.000980 0.000808 0.000000 0.000002 0.000001 14 -0.000808 0.000980 0.000000 0.000002 0.000001 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 -0.231555 0.053618 0.032515 19 -0.000000 -0.000000 -0.000736 0.000001 0.000000 20 0.000000 -0.000000 -0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 9.318731 eV f = 0.0000 = 0.2293 ------------------------------------------------------------- 1A -> 2A = -0.698880 1B -> 2B = 0.698880 ------------------------------------------------------------- Excitation n. 2: 9.343389 eV f = 0.0742 = 0.2467 ------------------------------------------------------------- 1A -> 2A = -0.699106 1B -> 2B = -0.699106 ------------------------------------------------------------- Excitation n. 3: 13.180091 eV f = 0.0429 = 0.9843 ------------------------------------------------------------- 1A -> 3A = -0.697769 1B -> 3B = -0.697769 ------------------------------------------------------------- Excitation n. 4: 13.256756 eV f = 0.0000 = 0.9877 ------------------------------------------------------------- 1A -> 3A = 0.698694 1B -> 3B = -0.698694 ------------------------------------------------------------- Excitation n. 5: 15.776838 eV f = 0.4900 = 0.9237 ------------------------------------------------------------- 1A -> 4A = 0.391394 1A -> 5A = -0.547257 1A -> 10A = -0.181978 1B -> 4B = 0.391394 1B -> 5B = -0.547257 1B -> 10B = -0.181978 ------------------------------------------------------------- Excitation n. 6: 16.184367 eV f = 0.0000 = 0.8628 ------------------------------------------------------------- 1A -> 4A = -0.427563 1A -> 5A = 0.526669 1A -> 10A = 0.180099 1B -> 4B = 0.427563 1B -> 5B = -0.526669 1B -> 10B = -0.180099 ------------------------------------------------------------- Excitation n. 7: 16.393322 eV f = 0.0000 = 1.0087 ------------------------------------------------------------- 1A -> 6A = -0.228125 1A -> 7A = -0.657471 1A -> 8A = -0.116905 1B -> 6B = 0.686984 1B -> 7B = 0.111181 ------------------------------------------------------------- Excitation n. 8: 16.393322 eV f = 0.0000 = 1.0087 ------------------------------------------------------------- 1A -> 6A = 0.657471 1A -> 7A = -0.228125 1A -> 9A = -0.116905 1B -> 6B = 0.111181 1B -> 7B = -0.686984 ------------------------------------------------------------- Excitation n. 9: 16.659314 eV f = 0.7292 = 0.9936 ------------------------------------------------------------- 1A -> 6A = -0.410728 1A -> 7A = -0.559037 1A -> 8A = -0.134550 1B -> 6B = -0.621557 1B -> 7B = -0.308037 1B -> 9B = 0.107534 ------------------------------------------------------------- Excitation n. 10: 16.659314 eV f = 0.7292 = 0.9936 ------------------------------------------------------------- 1A -> 6A = 0.559037 1A -> 7A = -0.410728 1A -> 9A = -0.134550 1B -> 6B = -0.308037 1B -> 7B = 0.621557 1B -> 8B = -0.107534 ------------------------------------------------------------- Excitation n. 11: 18.465167 eV f = 0.0408 = 0.9087 ------------------------------------------------------------- 1A -> 4A = 0.586171 1A -> 5A = 0.385532 1B -> 4B = 0.586171 1B -> 5B = 0.385532 ------------------------------------------------------------- Excitation n. 12: 18.526470 eV f = 0.0000 = 0.9029 ------------------------------------------------------------- 1A -> 4A = 0.560157 1A -> 5A = 0.421415 1B -> 4B = -0.560157 1B -> 5B = -0.421415 ------------------------------------------------------------- Excitation n. 13: 23.283933 eV f = 0.0000 = 1.0063 ------------------------------------------------------------- 1A -> 7A = 0.134550 1A -> 8A = -0.529796 1A -> 9A = -0.448386 1B -> 6B = 0.131008 1B -> 8B = -0.676270 1B -> 9B = 0.156182 ------------------------------------------------------------- Excitation n. 14: 23.283933 eV f = 0.0000 = 1.0063 ------------------------------------------------------------- 1A -> 6A = 0.134550 1A -> 8A = -0.448386 1A -> 9A = 0.529796 1B -> 7B = 0.131008 1B -> 8B = 0.156182 1B -> 9B = 0.676270 ------------------------------------------------------------- Excitation n. 15: 23.295952 eV f = 0.0000 = 0.9914 ------------------------------------------------------------- 1A -> 7A = -0.111584 1A -> 8A = 0.336560 1A -> 9A = 0.609581 1B -> 6B = 0.101088 1B -> 8B = -0.689796 ------------------------------------------------------------- Excitation n. 16: 23.295952 eV f = 0.0000 = 0.9914 ------------------------------------------------------------- 1A -> 6A = -0.111584 1A -> 8A = 0.609581 1A -> 9A = -0.336560 1B -> 7B = 0.101088 1B -> 9B = 0.689796 ------------------------------------------------------------- Excitation n. 17: 24.671146 eV f = 0.0000 = 1.0382 ------------------------------------------------------------- 1A -> 5A = 0.186144 1A -> 10A = -0.678293 1B -> 5B = -0.186144 1B -> 10B = 0.678293 ------------------------------------------------------------- Excitation n. 18: 24.752573 eV f = 0.0325 = 0.9501 ------------------------------------------------------------- 1A -> 5A = -0.184845 1A -> 10A = 0.678869 1B -> 5B = -0.184845 1B -> 10B = 0.678869 ------------------------------------------------------------- Excitation n. 19: 33.764789 eV f = 0.0000 = 1.0114 ------------------------------------------------------------- 1A -> 11A = -0.696320 1A -> 12A = 0.112132 1B -> 11B = -0.696320 1B -> 12B = 0.112132 ------------------------------------------------------------- Excitation n. 20: 33.781689 eV f = 0.0000 = 0.9895 ------------------------------------------------------------- 1A -> 11A = 0.695360 1A -> 12A = -0.117932 1B -> 11B = -0.695360 1B -> 12B = 0.117932 Thomas-Reiche-Kuhn sum rule = 2.138878 ------------------------------------------------------------------------------- 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 = -1.0000167952 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.535 seconds Total CPU time for QuAcK = 19.062 seconds