210 significant shell pairs computed in 0.000097 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.415234 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 0.9448630627 ------------------ Nuclear repulsion energy = 1.0583544214 ------------------ 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 = 1.163 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9836700835 | -0.9030820107 | 1.000000 | | 2 | -1.0598667387 | -0.7821407122 | 0.031283 | | 3 | -1.0636074280 | -0.7629942593 | 0.014394 | | 4 | -1.0643455474 | -0.7596543172 | 0.007989 | | 5 | -1.0645818111 | -0.7589947596 | 0.004601 | | 6 | -1.0646628851 | -0.7588483627 | 0.002687 | | 7 | -1.0646909967 | -0.7588127272 | 0.001578 | | 8 | -1.0647007622 | -0.7588034228 | 0.000929 | | 9 | -1.0647041558 | -0.7588008558 | 0.000547 | | 10 | -1.0647053352 | -0.7588001148 | 0.000322 | | 11 | -1.0647057451 | -0.7587998926 | 0.000190 | | 12 | -1.0647058876 | -0.7587998238 | 0.000112 | | 13 | -1.0647059371 | -0.7587998019 | 0.000066 | | 14 | -1.0647059543 | -0.7587997947 | 0.000039 | | 15 | -1.0647059603 | -0.7587997924 | 0.000023 | | 16 | -1.0647059624 | -0.7587997916 | 0.000014 | | 17 | -1.0647059631 | -0.7587997913 | 0.000008 | | 18 | -1.0647059633 | -0.7587997912 | 0.000005 | | 19 | -1.0647059634 | -0.7587997912 | 0.000003 | | 20 | -1.0647059635 | -0.7587997912 | 0.000002 | | 21 | -1.0647059635 | -0.7587997912 | 0.000001 | | 22 | -1.0647059635 | -0.7587997912 | 0.000001 | | 23 | -1.0647059635 | -0.7587997912 | 0.000000 | | 24 | -1.0647059635 | -0.7587997912 | 0.000000 | | 25 | -1.0647059635 | -0.7587997912 | 0.000000 | | 26 | -1.0647059635 | -0.7587997912 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.8818601761 au One-electron a energy: -1.4409300880 au One-electron b energy: -1.4409300880 au Kinetic energy: 1.4560447098 au Kinetic a energy: 0.7280223549 au Kinetic b energy: 0.7280223549 au Potential energy: -4.3379048858 au Potential a energy: -2.1689524429 au Potential b energy: -2.1689524429 au ------------------------------------------------- Two-electron energy: 0.7587997912 au Two-electron aa energy: 0.0000000000 au Two-electron ab energy: 0.7587997912 au Two-electron bb energy: -0.0000000000 au Hartree energy: 1.5175995824 au Hartree aa energy: 0.3793998956 au Hartree ab energy: 0.7587997912 au Hartree bb energy: 0.3793998956 au Exchange energy: -0.7587997912 au Exchange a energy: -0.3793998956 au Exchange b energy: -0.3793998956 au ------------------------------------------------- Electronic energy: -2.1230603849 au Nuclear repulsion: 1.0583544214 au UHF energy: -1.0647059635 au ------------------------------------------------- UHF HOMO a energy: -18.561711 eV UHF LUMO a energy: 4.474114 eV UHF HOMOa-LUMOa gap: 23.035825 eV ------------------------------------------------- UHF HOMO b energy: -18.561711 eV UHF LUMO b energy: 4.474114 eV UHF HOMOb-LUMOb gap : 23.035825 eV ------------------------------------------------- S (exact) : 1.000000 S : 1.000000 (exact) : 0.000000 : 0.000000 ------------------------------------------------- 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 1.02978501 -0.27082979 -0.03618255 0.00000000 0.00000000 2 -0.05879571 0.39035418 -0.01808022 0.00000000 0.00000000 3 -0.27466760 4.64165644 -1.38545759 0.00000000 0.00000000 4 -0.24203975 -4.55071976 1.08466136 0.00000000 0.00000000 5 0.00000000 0.00000000 0.00000000 -0.10517173 0.43458006 6 0.00000000 0.00000000 0.00000000 0.43458006 0.10517173 7 0.01330926 0.05168823 0.04434266 0.00000000 0.00000000 8 0.00000000 0.00000000 0.00000000 0.37872005 -1.56490901 9 0.00000000 0.00000000 0.00000000 -1.56490901 -0.37872005 10 -0.01146888 0.15878628 -0.10906220 0.00000000 0.00000000 11 0.00000000 0.00000000 0.00000000 -0.18868802 0.77967771 12 0.00000000 0.00000000 0.00000000 0.77967771 0.18868802 13 0.01030052 0.86007539 0.17668472 0.00000000 0.00000000 14 0.00079979 -0.02258368 0.02034432 0.00000000 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00022449 -0.00092760 17 0.00079979 -0.02258368 0.02034432 0.00000000 0.00000000 18 0.00000000 0.00000000 0.00000000 -0.00092760 -0.00022449 19 0.00368355 0.01142835 0.05164060 0.00000000 0.00000000 20 0.00245721 -0.15610519 0.17700023 0.00000000 0.00000000 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 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0.00000000 0.00000000 48 0.00000000 0.00000000 -8.03806594 -1.04615850 -1.23388279 49 0.00000000 0.00000000 -1.16079937 -3.30606676 3.02389596 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 -2.14100246 2.81344068 0.00000000 0.00000000 0.00000000 52 0.00000000 0.00000000 -1.16079937 -3.30606676 3.02389596 53 -2.81344068 -2.14100246 0.00000000 0.00000000 0.00000000 54 0.00000000 0.00000000 1.59608050 -1.77772675 4.88185660 55 0.00000000 0.00000000 10.40255304 -2.40811823 2.57720404 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 -1.30414197 1.71374210 0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 10.40255304 -2.40811823 2.57720404 59 -1.71374210 -1.30414197 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 25.06233468 -0.86429642 2.98149133 61 0.34538256 -0.45385906 0.00000000 0.00000000 0.00000000 62 0.20297194 0.15445978 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 15.92513918 -0.34066329 0.28529304 64 0.15445978 -0.20297194 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 1.27516568 -1.67566505 0.00000000 0.00000000 0.00000000 67 0.45385906 0.34538256 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 15.92513918 -0.34066329 0.28529304 69 1.67566505 1.27516568 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 33.28015037 -2.21997713 -0.43590602 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.68213030 2 0.16442065 3 0.19609012 4 0.47912633 5 0.47912633 6 0.56023110 7 0.78414867 8 0.79202693 9 0.79202693 10 0.99857209 11 1.07316751 12 1.52450226 13 1.71503177 14 1.71503177 15 2.00060809 16 2.00060809 17 2.15109842 18 2.21746418 19 2.21746418 20 2.55785715 21 2.55785715 22 2.62039363 23 2.62039363 24 2.77511188 25 2.84568054 26 3.30704845 27 3.77553136 28 3.85513617 29 3.85513617 30 4.19105477 31 4.19105477 32 5.10301552 33 5.62915125 34 5.76596532 35 5.76596532 36 5.77709625 37 5.77709625 38 6.87086621 39 6.87086621 40 6.90574840 41 6.90574840 42 6.99777558 43 7.12083802 44 7.12083802 45 7.18143462 46 7.18143462 47 7.27560401 48 7.45130970 49 7.45130970 50 7.89437530 51 7.89437530 52 8.90170851 53 8.93552211 54 9.18249457 55 9.18249457 56 9.66164553 57 10.15119295 58 10.15119295 59 10.77474813 60 10.77474813 61 11.30542223 62 11.38524574 63 11.38524574 64 13.63025898 65 13.85132950 66 15.22384081 67 15.22384081 68 18.34049240 69 27.56147608 70 34.44247514 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.68213030 2 0.16442065 3 0.19609012 4 0.47912633 5 0.47912633 6 0.56023110 7 0.78414867 8 0.79202693 9 0.79202693 10 0.99857209 11 1.07316751 12 1.52450226 13 1.71503177 14 1.71503177 15 2.00060809 16 2.00060809 17 2.15109842 18 2.21746418 19 2.21746418 20 2.55785715 21 2.55785715 22 2.62039363 23 2.62039363 24 2.77511188 25 2.84568054 26 3.30704845 27 3.77553136 28 3.85513617 29 3.85513617 30 4.19105477 31 4.19105477 32 5.10301552 33 5.62915125 34 5.76596532 35 5.76596532 36 5.77709625 37 5.77709625 38 6.87086621 39 6.87086621 40 6.90574840 41 6.90574840 42 6.99777558 43 7.12083802 44 7.12083802 45 7.18143462 46 7.18143462 47 7.27560401 48 7.45130970 49 7.45130970 50 7.89437530 51 7.89437530 52 8.90170851 53 8.93552211 54 9.18249457 55 9.18249457 56 9.66164553 57 10.15119295 58 10.15119295 59 10.77474813 60 10.77474813 61 11.30542223 62 11.38524574 63 11.38524574 64 13.63025898 65 13.85132950 66 15.22384081 67 15.22384081 68 18.34049240 69 27.56147608 70 34.44247514 Total CPU time for UHF = 2.020 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 14.663 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 | 0.846551 | 23.035825 | | 2 | 0.869202 | 23.652178 | | 3 | 0.878220 | 23.897595 | | 4 | 0.926964 | 25.223979 | | 5 | 1.161257 | 31.599402 | | 6 | 1.161257 | 31.599402 | | 7 | 1.242361 | 33.806376 | | 8 | 1.250177 | 34.019052 | | 9 | 1.250177 | 34.019052 | | 10 | 1.343840 | 36.567760 | | 11 | 1.466279 | 39.899483 | | 12 | 1.474157 | 40.113861 | | 13 | 1.474157 | 40.113861 | | 14 | 1.496585 | 40.724156 | | 15 | 1.496585 | 40.724156 | | 16 | 1.506347 | 40.989801 | | 17 | 1.680702 | 45.734241 | | 18 | 1.755298 | 47.764086 | | 19 | 1.777246 | 48.361332 | | 20 | 1.793743 | 48.810239 | ------------------------------------------------------------- *** 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| -18.561711 -18.561711| -0.195598 -0.195598| 0.954976 0.954976| -18.748503 -18.748503| | 2| 4.474114 4.474114| -0.161981 -0.161981| 0.995827 0.995827| 4.312809 4.312809| | 3| 5.335884 5.335884| -0.171052 -0.171052| 0.995402 0.995402| 5.165619 5.165619| | 4| 13.037691 13.037691| -0.483049 -0.483049| 0.989303 0.989303| 12.559809 12.559809| | 5| 13.037691 13.037691| -0.483049 -0.483049| 0.989303 0.989303| 12.559809 12.559809| | 6| 15.244665 15.244665| -0.561534 -0.561534| 0.985941 0.985941| 14.691025 14.691025| | 7| 21.337772 21.337772| -0.564021 -0.564021| 0.976641 0.976641| 20.786926 20.786926| | 8| 21.552150 21.552150| -0.447873 -0.447873| 0.986337 0.986337| 21.110397 21.110397| | 9| 21.552150 21.552150| -0.447873 -0.447873| 0.986337 0.986337| 21.110397 21.110397| | 10| 27.172531 27.172531| -0.929946 -0.929946| 0.929351 0.929351| 26.308285 26.308285| | 11| 29.202375 29.202375| -0.302119 -0.302119| 0.646602 0.646602| 29.007025 29.007025| | 12| 41.483819 41.483819| -1.515830 -1.515830| 0.193850 0.193850| 41.189976 41.189976| | 13| 46.668391 46.668391| -1.028679 -1.028679| 0.934686 0.934686| 45.706900 45.706900| | 14| 46.668391 46.668391| -1.028679 -1.028679| 0.934686 0.934686| 45.706900 45.706900| | 15| 54.439319 54.439319| -0.501644 -0.501644| 0.888734 0.888734| 53.993491 53.993491| | 16| 54.439319 54.439319| -0.501644 -0.501644| 0.888734 0.888734| 53.993491 53.993491| | 17| 58.534369 58.534369| -1.009408 -1.009408| 0.860469 0.860469| 57.665805 57.665805| | 18| 60.340274 60.340274| -1.436996 -1.436996| 0.756857 0.756857| 59.252673 59.252673| | 19| 60.340274 60.340274| -1.436996 -1.436996| 0.756857 0.756857| 59.252673 59.252673| | 20| 69.602838 69.602838| -0.724697 -0.724697| 0.950383 0.950383| 68.914098 68.914098| | 21| 69.602838 69.602838| -0.724697 -0.724697| 0.950383 0.950383| 68.914098 68.914098| | 22| 71.304543 71.304543| -0.776076 -0.776076| 0.723165 0.723165| 70.743312 70.743312| | 23| 71.304543 71.304543| -0.776076 -0.776076| 0.723165 0.723165| 70.743312 70.743312| | 24| 75.514641 75.514641| -0.963620 -0.963620| 0.854449 0.854449| 74.691276 74.691276| | 25| 77.434912 77.434912| -2.327031 -2.327031| 0.259498 0.259498| 76.831052 76.831052| | 26| 89.989372 89.989372| -17.470144 -17.470144| 0.023342 0.023342| 89.581592 89.581592| | 27| 102.737441 102.737441| -2.718206 -2.718206| 0.383129 0.383129| 101.696016 101.696016| | 28| 104.903598 104.903598| -1.180283 -1.180283| 0.471501 0.471501| 104.347094 104.347094| | 29| 104.903598 104.903598| -1.180283 -1.180283| 0.471501 0.471501| 104.347094 104.347094| | 30| 114.044409 114.044409| -0.508573 -0.508573| 0.668579 0.668579| 113.704387 113.704387| | 31| 114.044409 114.044409| -0.508573 -0.508573| 0.668579 0.668579| 113.704387 113.704387| | 32| 138.860125 138.860125| -3.047735 -3.047735| 0.144069 0.144069| 138.421042 138.421042| | 33| 153.177008 153.177008| -0.803326 -0.803326| 0.269381 0.269381| 152.960607 152.960607| | 34| 156.899908 156.899908| -1.834721 -1.834721| 0.450217 0.450217| 156.073885 156.073885| | 35| 156.899908 156.899908| -1.834721 -1.834721| 0.450217 0.450217| 156.073885 156.073885| | 36| 157.202796 157.202796| -0.465945 -0.465945| 0.932490 0.932490| 156.768307 156.768307| | 37| 157.202796 157.202796| -0.465945 -0.465945| 0.932490 0.932490| 156.768307 156.768307| | 38| 186.965793 186.965793| -1.919494 -1.919494| 0.789727 0.789727| 185.449917 185.449917| | 39| 186.965793 186.965793| -1.919494 -1.919494| 0.789727 0.789727| 185.449917 185.449917| | 40| 187.914986 187.914986| -0.462421 -0.462421| 0.686739 0.686739| 187.597423 187.597423| | 41| 187.914986 187.914986| -0.462421 -0.462421| 0.686739 0.686739| 187.597423 187.597423| | 42| 190.419172 190.419172| 3.990559 3.990559| 0.055291 0.055291| 190.639815 190.639815| | 43| 193.767872 193.767872| -1.803264 -1.803264| 0.624955 0.624955| 192.640913 192.640913| | 44| 193.767872 193.767872| -1.803264 -1.803264| 0.624955 0.624955| 192.640913 192.640913| | 45| 195.416790 195.416790| 1.766156 1.766156| 0.330709 0.330709| 196.000873 196.000873| | 46| 195.416790 195.416790| 1.766156 1.766156| 0.330709 0.330709| 196.000873 196.000873| | 47| 197.979269 197.979269| -1.748226 -1.748226| 0.703844 0.703844| 196.748792 196.748792| | 48| 202.760465 202.760465| -1.306447 -1.306447| 0.617654 0.617654| 201.953532 201.953532| | 49| 202.760465 202.760465| -1.306447 -1.306447| 0.617654 0.617654| 201.953532 201.953532| | 50| 214.816894 214.816894| -2.421242 -2.421242| 0.664808 0.664808| 213.207233 213.207233| | 51| 214.816894 214.816894| -2.421242 -2.421242| 0.664808 0.664808| 213.207233 213.207233| | 52| 242.227827 242.227827| -1.669269 -1.669269| 0.643905 0.643905| 241.152976 241.152976| | 53| 243.147942 243.147942| -0.609643 -0.609643| 0.762038 0.762038| 242.683371 242.683371| | 54| 249.868404 249.868404| -2.009043 -2.009043| 0.859871 0.859871| 248.140886 248.140886| | 55| 249.868404 249.868404| -2.009043 -2.009043| 0.859871 0.859871| 248.140886 248.140886| | 56| 262.906766 262.906766| 1.060181 1.060181| 0.119899 0.119899| 263.033881 263.033881| | 57| 276.228030 276.228030| -1.612195 -1.612195| 0.511657 0.511657| 275.403139 275.403139| | 58| 276.228030 276.228030| -1.612195 -1.612195| 0.511657 0.511657| 275.403139 275.403139| | 59| 293.195831 293.195831| -1.665506 -1.665506| 0.661428 0.661428| 292.094218 292.094218| | 60| 293.195831 293.195831| -1.665506 -1.665506| 0.661428 0.661428| 292.094218 292.094218| | 61| 307.636209 307.636209| -3.243334 -3.243334| 0.355621 0.355621| 306.482810 306.482810| | 62| 309.808317 309.808317| -2.716596 -2.716596| 0.095900 0.095900| 309.547796 309.547796| | 63| 309.808317 309.808317| -2.716596 -2.716596| 0.095900 0.095900| 309.547796 309.547796| | 64| 370.898239 370.898239| -3.713780 -3.713780| 0.094449 0.094449| 370.547477 370.547477| | 65| 376.913874 376.913874| -1.789594 -1.789594| 0.781804 0.781804| 375.514763 375.514763| | 66| 414.261809 414.261809| -1.436546 -1.436546| 0.842819 0.842819| 413.051061 413.051061| | 67| 414.261809 414.261809| -1.436546 -1.436546| 0.842819 0.842819| 413.051061 413.051061| | 68| 499.070218 499.070218| -0.140562 -0.140562| 0.874402 0.874402| 498.947310 498.947310| | 69| 749.985965 749.985965| -2.952344 -2.952344| 0.925124 0.925124| 747.254681 747.254681| | 70| 937.227487 937.227487| -3.362446 -3.362446| 0.889174 0.889174| 934.237687 934.237687| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: -18.748503 eV UG0W0 LUMO energy: 4.312809 eV UG0W0 HOMO-LUMO gap : 23.061312 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.123101 au RPA@UG0W0 correlation energy: -0.058395 au GM@UG0W0 total energy : -1.174393 au GM@UG0W0 correlation energy: -0.109687 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.527044 | 14.341586 | | 2 | 0.570911 | 15.535266 | | 3 | 0.592959 | 16.135246 | | 4 | 0.650426 | 17.699002 | | 5 | 0.707269 | 19.245772 | | 6 | 0.707269 | 19.245772 | | 7 | 0.820318 | 22.321993 | | 8 | 0.820318 | 22.321993 | | 9 | 0.837996 | 22.803037 | | 10 | 0.948957 | 25.822425 | | 11 | 1.077087 | 29.309036 | | 12 | 1.091877 | 29.711492 | | 13 | 1.091877 | 29.711492 | | 14 | 1.117952 | 30.421011 | | 15 | 1.117952 | 30.421011 | | 16 | 1.121395 | 30.514711 | | 17 | 1.229256 | 33.449753 | | 18 | 1.348557 | 36.696099 | | 19 | 1.413375 | 38.459903 | | 20 | 1.438699 | 39.148992 | ------------------------------------------------------------- --------------------------------------------------------------- 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 0.000001 0.000000 0.000000 3 0.000000 0.000000 -0.915105 0.837417 0.331036 4 -0.000000 -0.000000 -0.000000 0.000000 0.000000 5 0.000000 -0.000000 -0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 7 -0.795400 0.700648 0.000000 1.123570 0.614456 8 0.700648 0.795400 -0.000000 1.123570 0.614456 9 -0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 -0.000000 0.716736 0.513710 0.324992 11 0.000000 -0.000000 0.000000 0.000000 0.000000 12 0.000000 -0.000000 -0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 14 -0.000000 0.000000 -0.000000 0.000000 0.000000 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 0.000000 0.000000 0.000000 19 -0.000000 -0.000000 -0.000000 0.000000 0.000000 20 0.000000 0.000000 -0.169218 0.028635 0.027464 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 14.341586 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 2A = 0.661474 1A -> 6A = -0.245323 1B -> 2B = -0.661474 1B -> 6B = -0.245323 ------------------------------------------------------------- Excitation n. 2: 15.535266 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 3A = -0.697165 1B -> 3B = 0.697165 ------------------------------------------------------------- Excitation n. 3: 16.135246 eV f = 0.3310 = 0.0000 ------------------------------------------------------------- 1A -> 2A = -0.702321 1B -> 2B = -0.702321 ------------------------------------------------------------- Excitation n. 4: 17.699002 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 3A = -0.706907 1B -> 3B = -0.706907 ------------------------------------------------------------- Excitation n. 5: 19.245772 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 4A = 0.701142 1B -> 4B = 0.699052 ------------------------------------------------------------- Excitation n. 6: 19.245772 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 5A = -0.701142 1B -> 5B = -0.699052 ------------------------------------------------------------- Excitation n. 7: 22.321993 eV f = 0.6145 = 0.0000 ------------------------------------------------------------- 1A -> 4A = 0.579044 1A -> 5A = -0.405745 1B -> 4B = -0.590588 1B -> 5B = 0.388750 ------------------------------------------------------------- Excitation n. 8: 22.321993 eV f = 0.6145 = 0.0000 ------------------------------------------------------------- 1A -> 4A = 0.405745 1A -> 5A = 0.579044 1B -> 4B = -0.388750 1B -> 5B = -0.590588 ------------------------------------------------------------- Excitation n. 9: 22.803037 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 2A = 0.249810 1A -> 6A = 0.652136 1B -> 2B = -0.249810 1B -> 6B = 0.652136 ------------------------------------------------------------- Excitation n. 10: 25.822425 eV f = 0.3250 = -.0000 ------------------------------------------------------------- 1A -> 6A = -0.702273 1B -> 6B = 0.702273 ------------------------------------------------------------- Excitation n. 11: 29.309036 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 7A = 0.701461 1B -> 7B = 0.701461 ------------------------------------------------------------- Excitation n. 12: 29.711492 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 8A = -0.630633 1A -> 9A = -0.317231 1B -> 8B = -0.704460 ------------------------------------------------------------- Excitation n. 13: 29.711492 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 8A = -0.317231 1A -> 9A = 0.630633 1B -> 9B = -0.704460 ------------------------------------------------------------- Excitation n. 14: 30.421011 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 8A = -0.671078 1A -> 9A = -0.221400 1B -> 8B = 0.704229 ------------------------------------------------------------- Excitation n. 15: 30.421011 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 8A = -0.221400 1A -> 9A = 0.671078 1B -> 9B = 0.704229 ------------------------------------------------------------- Excitation n. 16: 30.514711 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 7A = -0.696722 1A -> 10A = -0.118553 1B -> 7B = 0.696722 1B -> 10B = 0.118553 ------------------------------------------------------------- Excitation n. 17: 33.449753 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 10A = -0.698599 1B -> 10B = -0.698599 ------------------------------------------------------------- Excitation n. 18: 36.696099 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 7A = -0.118775 1A -> 10A = 0.696918 1B -> 7B = 0.118775 1B -> 10B = -0.696918 ------------------------------------------------------------- Excitation n. 19: 38.459903 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 11A = -0.698069 1B -> 11B = -0.698069 ------------------------------------------------------------- Excitation n. 20: 39.148992 eV f = 0.0275 = -.0000 ------------------------------------------------------------- 1A -> 11A = 0.706720 1B -> 11B = -0.706720 Thomas-Reiche-Kuhn sum rule = 1.912406 ------------------------------------------------------------------------------- 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 = -1.0647059635 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.468 seconds Total CPU time for QuAcK = 18.317 seconds