210 significant shell pairs computed in 0.000108 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.333914 seconds ****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 2 ---------------------- ---------------------- Number of spin-up electron 2 Number of spin-down electron 0 Total number of electron 2 ---------------------- ---------------------- Number of core electron 0 Number of Rydberg electron 0 ---------------------- ------------------ Molecular geometry ------------------ Atom n. 1 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 0.0000000000 Atom n. 2 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 4.6298290074 ------------------ Nuclear repulsion energy = 0.2159906982 ------------------ 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 = 1.185 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9846266684 | -0.6356643144 | 1.000000 | | 2 | -0.9954113235 | -0.6333697844 | 0.021965 | | 3 | -0.9967030881 | -0.6321319042 | 0.008472 | | 4 | -0.9968720519 | -0.6316356515 | 0.003242 | | 5 | -0.9968950689 | -0.6314437128 | 0.001237 | | 6 | -0.9968982689 | -0.6313695621 | 0.000472 | | 7 | -0.9968987195 | -0.6313408508 | 0.000181 | | 8 | -0.9968987836 | -0.6313297175 | 0.000069 | | 9 | -0.9968987928 | -0.6313253975 | 0.000027 | | 10 | -0.9968987941 | -0.6313237209 | 0.000010 | | 11 | -0.9968987943 | -0.6313230702 | 0.000004 | | 12 | -0.9968987943 | -0.6313228176 | 0.000002 | | 13 | -0.9968987943 | -0.6313227196 | 0.000001 | | 14 | -0.9968987943 | -0.6313226816 | 0.000000 | | 15 | -0.9968987943 | -0.6313226668 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.4246514807 au One-electron a energy: -1.4246514807 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.0175184328 au Kinetic a energy: 1.0175184328 au Kinetic b energy: 0.0000000000 au Potential energy: -2.4421699135 au Potential a energy: -2.4421699135 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.2117619881 au Two-electron aa energy: 0.2117619881 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.8430846549 au Hartree aa energy: 0.8430846549 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6313226668 au Exchange a energy: -0.6313226668 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.2128894926 au Nuclear repulsion: 0.2159906982 au UHF energy: -0.9968987943 au ------------------------------------------------- UHF HOMO a energy: -12.825453 eV UHF LUMO a energy: 6.651194 eV UHF HOMOa-LUMOa gap: 19.476647 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: 0.599614 eV UHF HOMOb-LUMOb gap : 0.000000 eV ------------------------------------------------- S (exact) : 3.000000 S : 3.000000 (exact) : 2.000000 : 2.000000 ------------------------------------------------- Dipole moment (Debye) X Y Z Tot. 0.000000 -0.000000 -0.000001 0.000001 ------------------------------------------------- ----------------------------------------- UHF spin-up orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.69307948 -0.74336729 -0.04855650 -0.07606194 0.12968410 2 -0.00461383 0.00272802 -0.18159669 -0.18283004 0.01477766 3 -0.00427284 0.00123055 1.89115897 1.91430800 -0.02260014 4 -0.02107074 -0.01899219 -1.28900302 -1.78093777 -0.03255437 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 -0.00007959 -0.00016699 0.04399800 0.00338878 -0.39038801 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 0.00183794 0.00253677 -0.16384186 -0.00259158 1.40187598 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 0.00363012 0.00370655 0.12069661 0.00061017 -0.88062055 14 0.00052423 -0.00050092 -0.01644599 -0.01755725 0.00064511 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 0.00052423 -0.00050092 -0.01644599 -0.01755725 0.00064511 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 0.00036977 -0.00052179 -0.01883364 -0.01466872 -0.00033986 20 -0.00031117 -0.00091874 -0.20460165 -0.19406998 0.00377254 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23 -0.00031117 -0.00091874 -0.20460165 -0.19406998 0.00377254 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25 0.00117821 0.00006257 -0.18896032 -0.20929287 -0.00300114 26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 28 -0.00023984 -0.00027723 0.02859082 0.00178294 -0.25383560 29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 0.00000000 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-0.18498162 3.34051146 3.27338184 61 2.43356949 0.00000000 0.00000000 0.00000000 0.00000000 62 -1.20885628 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 1.39987280 1.69284571 0.09643399 -0.04671017 64 1.08832536 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 1.09398059 0.00000000 0.00000000 0.00000000 0.00000000 67 -2.70308483 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 1.39987280 1.69284571 0.09643399 -0.04671017 69 -1.21513782 0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000000 3.10343394 3.81201771 0.18233057 -0.06247651 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.52980078 2 -0.47132671 3 0.24442688 4 0.25832798 5 0.40908823 6 0.43512495 7 0.43512495 8 0.52527826 9 0.52527826 10 0.72601923 11 1.07871942 12 1.17318355 13 1.78989537 14 1.78989537 15 1.84670051 16 1.84874635 17 1.84874635 18 1.91943779 19 1.99135672 20 2.03675791 21 2.03675791 22 2.06411335 23 2.06411335 24 2.07287684 25 2.07287684 26 2.14048962 27 2.14048962 28 2.49884845 29 3.08835108 30 3.08940329 31 4.41917934 32 4.41917934 33 4.45915280 34 4.45915280 35 4.50735789 36 4.56744521 37 6.05587968 38 6.05587968 39 6.05588236 40 6.05588236 41 6.05625627 42 6.05625627 43 6.05633760 44 6.05633760 45 6.05635166 46 6.05635166 47 6.05930531 48 6.06017470 49 6.06017470 50 6.09592954 51 8.05436605 52 8.09446907 53 8.09446907 54 8.12010397 55 8.12010397 56 8.12576055 57 8.12576055 58 8.16198304 59 8.16198304 60 8.37739553 61 9.64808312 62 9.65703922 63 9.69695167 64 9.69695167 65 9.71619828 66 9.71619828 67 9.72347426 68 9.80123982 69 22.50043963 70 22.68564983 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 0.02203540 2 0.08849197 3 0.34719081 4 0.36580886 5 0.49623326 6 0.50116337 7 0.50116337 8 0.59325430 9 0.59325430 10 0.79039568 11 1.18184001 12 1.26352613 13 1.86078685 14 1.86078685 15 1.91291138 16 1.91569250 17 1.91569250 18 1.98530536 19 2.04149298 20 2.08304497 21 2.08304497 22 2.10928374 23 2.10928374 24 2.11795495 25 2.11795495 26 2.18612323 27 2.18612323 28 2.54422813 29 3.16330275 30 3.16449814 31 4.46818111 32 4.46818111 33 4.50743647 34 4.50743647 35 4.55402070 36 4.61504066 37 6.08789907 38 6.08789907 39 6.08797896 40 6.08797896 41 6.08824666 42 6.08824666 43 6.08834444 44 6.08834444 45 6.08835749 46 6.08835749 47 6.09145958 48 6.09211027 49 6.09211027 50 6.12770355 51 8.09959892 52 8.13938047 53 8.13938047 54 8.16477225 55 8.16477225 56 8.17037382 57 8.17037382 58 8.20632353 59 8.20632353 60 8.42037065 61 9.70552991 62 9.71894600 63 9.74057977 64 9.74057977 65 9.75959438 66 9.75959438 67 9.77188203 68 9.84427847 69 22.51270912 70 22.69795123 Total CPU time for UHF = 1.193 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 14.647 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 | 0.733602 | 19.962321 | | 2 | 0.744164 | 20.249743 | | 3 | 0.807053 | 21.961037 | | 4 | 0.812728 | 22.115454 | | 5 | 0.912554 | 24.831847 | | 6 | 0.928268 | 25.259461 | | 7 | 0.928268 | 25.259461 | | 8 | 0.978400 | 26.623627 | | 9 | 0.978400 | 26.623627 | | 10 | 0.979856 | 26.663240 | | 11 | 1.055592 | 28.724120 | | 12 | 1.055592 | 28.724120 | | 13 | 1.089113 | 29.636262 | | 14 | 1.089113 | 29.636262 | | 15 | 1.236253 | 33.640170 | | 16 | 1.284481 | 34.952505 | | 17 | 1.585371 | 43.140143 | | 18 | 1.624274 | 44.198754 | | 19 | 1.706888 | 46.446789 | | 20 | 1.746871 | 47.534789 | ------------------------------------------------------------- *** Quasiparticle energies obtained by linearization *** -------------------------------------------------------------------------------------------------------------------------------- Unrestricted one-shot G0W0 calculation (eV) -------------------------------------------------------------------------------------------------------------------------------- | | e_HF | Sig_c | Z | e_QP | | #| up dw | up dw | up dw | up dw | -------------------------------------------------------------------------------------------------------------------------------- | 1| -14.416614 0.599614| 0.080943 -0.810459| 0.962599 0.981270| -14.338698 -0.195665| | 2| -12.825453 2.407989| 0.007633 -0.811599| 0.964409 0.980963| -12.818092 1.611841| | 3| 6.651194 9.447543| -0.158323 -0.874831| 0.994069 0.973220| 6.493810 8.596140| | 4| 7.029462 9.954166| -0.135810 -1.028926| 0.994877 0.968305| 6.894348 8.957852| | 5| 11.131858 13.503195| -0.381092 -0.772662| 0.987287 0.972319| 10.755611 12.751920| | 6| 11.840353 13.637350| -0.298651 -0.573941| 0.990200 0.979382| 11.544629 13.075242| | 7| 11.840353 13.637350| -0.298651 -0.573941| 0.990200 0.979382| 11.544629 13.075242| | 8| 14.293549 16.143272| -0.337157 -0.644039| 0.989038 0.974369| 13.960089 15.515741| | 9| 14.293549 16.143272| -0.337157 -0.644039| 0.989038 0.974369| 13.960089 15.515741| | 10| 19.755990 21.507762| -0.456616 -0.866476| 0.983196 0.902822| 19.307046 20.725488| | 11| 29.353451 32.159505| 0.423068 3.065278| 0.205698 0.051049| 29.440475 32.315984| | 12| 31.923950 34.382297| -0.552514 -0.166095| 0.656164 0.217905| 31.561411 34.346105| | 13| 48.705534 50.634589| -0.847860 -1.022881| 0.843556 0.797001| 47.990317 49.819352| | 14| 48.705534 50.634589| -0.847860 -1.022881| 0.843556 0.797001| 47.990317 49.819352| | 15| 50.251280 52.052970| -0.862949 -1.134382| 0.858870 0.605073| 49.510119 51.366586| | 16| 50.306951 52.128648| -0.826639 -0.999050| 0.909456 0.889623| 49.555159 51.239870| | 17| 50.306951 52.128648| -0.826639 -0.999050| 0.909456 0.889623| 49.555159 51.239870| | 18| 52.230563 54.022910| -0.748448 -1.039080| 0.804567 0.434270| 51.628386 53.571669| | 19| 54.187576 55.551853| -0.711646 -1.388704| 0.219628 0.448741| 54.031279 54.928686| | 20| 55.423006 56.682541| -0.470451 -0.556333| 0.904253 0.908826| 54.997599 56.176931| | 21| 55.423006 56.682541| -0.470451 -0.556333| 0.904253 0.908826| 54.997599 56.176931| | 22| 56.167385 57.396534| -0.570940 -0.671025| 0.954001 0.949084| 55.622707 56.759675| | 23| 56.167385 57.396534| -0.570940 -0.671025| 0.954001 0.949084| 55.622707 56.759675| | 24| 56.405852 57.632490| -0.571440 -0.671518| 0.952819 0.947753| 55.861373 56.996057| | 25| 56.405852 57.632490| -0.571440 -0.671518| 0.952819 0.947753| 55.861373 56.996057| | 26| 58.245689 59.487443| -0.731092 -0.805170| 0.823191 0.906721| 57.643861 58.757379| | 27| 58.245689 59.487443| -0.731092 -0.805170| 0.823191 0.906721| 57.643861 58.757379| | 28| 67.997130 69.231974| -1.232865 -1.334747| 0.811494 0.563234| 66.996668 68.480199| | 29| 84.038313 86.077852| -1.149535 0.276089| 0.221481 0.345384| 83.783713 86.173209| | 30| 84.066946 86.110380| 0.912085 -0.616362| 0.188586 0.480972| 84.238952 85.813927| | 31| 120.251995 121.585401| -0.565553 -0.657017| 0.806709 0.862603| 119.795758 121.018656| | 32| 120.251995 121.585401| -0.565553 -0.657017| 0.806709 0.862603| 119.795758 121.018656| | 33| 121.339728 122.653594| -0.672264 -0.730360| 0.822027 0.782117| 120.787109 122.082367| | 34| 121.339728 122.653594| -0.672264 -0.730360| 0.822027 0.782117| 120.787109 122.082367| | 35| 122.651455 123.921215| -0.426924 -0.421303| 0.833265 0.745451| 122.295714 123.607155| | 36| 124.286515 125.581653| -0.536885 -0.567866| 0.688481 0.641644| 123.916880 125.217285| | 37| 164.788880 165.660172| -0.774427 -0.813237| 0.959465 0.957266| 164.045844 164.881687| | 38| 164.788880 165.660172| -0.774427 -0.813237| 0.959465 0.957266| 164.045844 164.881687| | 39| 164.788953 165.662345| -0.747099 -0.813956| 0.906472 0.865837| 164.111728 164.957592| | 40| 164.788953 165.662345| -0.747099 -0.813956| 0.906472 0.865837| 164.111728 164.957592| | 41| 164.799127 165.669630| -0.775083 -0.813832| 0.959426 0.957235| 164.055493 164.890601| | 42| 164.799127 165.669630| -0.775083 -0.813832| 0.959426 0.957235| 164.055493 164.890601| | 43| 164.801340 165.672291| -0.774954 -0.814123| 0.959998 0.957822| 164.057386 164.892506| | 44| 164.801340 165.672291| -0.774954 -0.814123| 0.959998 0.957822| 164.057386 164.892506| | 45| 164.801723 165.672646| -0.774922 -0.814088| 0.959995 0.957820| 164.057802 164.892896| | 46| 164.801723 165.672646| -0.774922 -0.814088| 0.959995 0.957820| 164.057802 164.892896| | 47| 164.882096 165.757058| -0.724719 -0.756890| 0.950738 0.953704| 164.193077 165.035209| | 48| 164.905753 165.774764| -0.759545 -0.796187| 0.955777 0.953724| 164.179797 165.015421| | 49| 164.905753 165.774764| -0.759545 -0.796187| 0.955777 0.953724| 164.179797 165.015421| | 50| 165.878692 166.743307| -0.735140 -0.849549| 0.795027 0.903844| 165.294235 165.975447| | 51| 219.170464 220.401313| -1.796213 -1.874039| 0.890663 0.886614| 217.570643 218.739763| | 52| 220.261723 221.483824| -2.036625 -2.138098| 0.817237 0.836156| 218.597318 219.696041| | 53| 220.261723 221.483824| -2.036625 -2.138098| 0.817237 0.836156| 218.597318 219.696041| | 54| 220.959284 222.174770| -2.205821 -2.301749| 0.868273 0.861408| 219.044029 220.192025| | 55| 220.959284 222.174770| -2.205821 -2.301749| 0.868273 0.861408| 219.044029 220.192025| | 56| 221.113207 222.327196| -2.226507 -2.323476| 0.865758 0.858683| 219.185592 220.332067| | 57| 221.113207 222.327196| -2.226507 -2.323476| 0.865758 0.858683| 219.185592 220.332067| | 58| 222.098871 223.305437| -2.275711 -2.370607| 0.846274 0.828576| 220.172997 221.341209| | 59| 222.098871 223.305437| -2.275711 -2.370607| 0.846274 0.828576| 220.172997 221.341209| | 60| 227.960544 229.129956| -3.317385 -3.636853| 0.385514 0.401107| 226.681647 227.671188| | 61| 262.537714 264.100921| -2.459708 -2.459266| 0.824542 0.827394| 260.509580 262.066140| | 62| 262.781422 264.465991| -2.290839 -2.691318| 0.359113 0.662706| 261.958753 262.682438| | 63| 263.867495 265.054676| -1.684273 -1.750905| 0.910158 0.913446| 262.334541 263.455319| | 64| 263.867495 265.054676| -1.684273 -1.750905| 0.910158 0.913446| 262.334541 263.455319| | 65| 264.391222 265.572090| -1.721792 -1.771500| 0.871558 0.835507| 262.890581 264.091988| | 66| 264.391222 265.572090| -1.721792 -1.771500| 0.871558 0.835507| 262.890581 264.091988| | 67| 264.589212 265.906454| -1.889570 -2.107425| 0.843637 0.825275| 262.995100 264.167248| | 68| 266.705320 267.876462| -1.816669 -1.903826| 0.915993 0.902073| 265.041263 266.159073| | 69| 612.268148 612.602018| -0.938507 -0.942123| 0.968786 0.968549| 611.358936 611.689526| | 70| 617.307975 617.642713| -1.131618 -1.136935| 0.954655 0.954231| 616.227670 616.557814| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -0.195665 eV UG0W0 HOMO-LUMO gap : -0.195665 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.025501 au RPA@UG0W0 correlation energy: -0.028603 au GM@UG0W0 total energy : -1.051633 au GM@UG0W0 correlation energy: -0.054735 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.015212 | 0.413942 | | 2 | 0.024500 | 0.666681 | | 3 | 0.315394 | 8.582312 | | 4 | 0.327226 | 8.904271 | | 5 | 0.453161 | 12.331147 | | 6 | 0.453212 | 12.332532 | | 7 | 0.579488 | 15.768666 | | 8 | 0.579488 | 15.768666 | | 9 | 0.593771 | 16.157334 | | 10 | 0.597753 | 16.265687 | | 11 | 0.597753 | 16.265687 | | 12 | 0.627347 | 17.070990 | | 13 | 0.641930 | 17.467810 | | 14 | 0.643136 | 17.500627 | | 15 | 0.822374 | 22.377938 | | 16 | 0.822374 | 22.377938 | | 17 | 0.843865 | 22.962732 | | 18 | 0.843865 | 22.962732 | | 19 | 0.944348 | 25.697011 | | 20 | 0.992723 | 27.013373 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 0.413942 eV f = 0.0000 = 0.0053 ------------------------------------------------------------- 1A -> 2B = -0.501747 1A -> 4B = -0.257187 2A -> 1B = 0.771887 2A -> 3B = 0.271882 ------------------------------------------------------------- Excitation n. 2: 0.666681 eV f = 0.0000 = 1.9965 ------------------------------------------------------------- 1A -> 1B = -0.662108 1A -> 3B = -0.251465 2A -> 2B = 0.629280 2A -> 4B = 0.300873 ------------------------------------------------------------- Excitation n. 3: 8.582312 eV f = 0.0000 = 0.1833 ------------------------------------------------------------- 1A -> 1B = 0.698145 1A -> 5B = -0.156035 2A -> 2B = 0.690240 ------------------------------------------------------------- Excitation n. 4: 8.904271 eV f = 0.0000 = 0.2107 ------------------------------------------------------------- 1A -> 2B = 0.739630 1A -> 4B = 0.201586 2A -> 1B = 0.605609 2A -> 3B = -0.100593 2A -> 5B = -0.180847 ------------------------------------------------------------- Excitation n. 5: 12.331147 eV f = 0.0000 = 0.9737 ------------------------------------------------------------- 1A -> 2B = -0.373976 1A -> 4B = 0.477474 2A -> 1B = 0.188388 2A -> 3B = -0.756200 ------------------------------------------------------------- Excitation n. 6: 12.332532 eV f = 0.0000 = 1.0002 ------------------------------------------------------------- 1A -> 1B = -0.256117 1A -> 3B = 0.566730 2A -> 2B = 0.309112 2A -> 4B = -0.704387 ------------------------------------------------------------- Excitation n. 7: 15.768666 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.136377 1A -> 9B = 0.457321 2A -> 6B = -0.470295 2A -> 7B = -0.739136 ------------------------------------------------------------- Excitation n. 8: 15.768666 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.457321 1A -> 9B = 0.136377 2A -> 6B = 0.739136 2A -> 7B = -0.470295 ------------------------------------------------------------- Excitation n. 9: 16.157334 eV f = 0.0000 = 0.9525 ------------------------------------------------------------- 1A -> 2B = -0.216792 1A -> 10B = 0.244532 2A -> 5B = -0.940606 ------------------------------------------------------------- Excitation n. 10: 16.265687 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.399656 1A -> 7B = 0.643717 2A -> 8B = -0.178457 2A -> 9B = -0.623513 ------------------------------------------------------------- Excitation n. 11: 16.265687 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.643717 1A -> 7B = -0.399656 2A -> 8B = -0.623513 2A -> 9B = 0.178457 ------------------------------------------------------------- Excitation n. 12: 17.070990 eV f = 0.0000 = 0.9965 ------------------------------------------------------------- 1A -> 3B = 0.504054 1A -> 5B = -0.703216 2A -> 2B = -0.165618 2A -> 4B = 0.405024 2A -> 10B = 0.219481 ------------------------------------------------------------- Excitation n. 13: 17.467810 eV f = 0.0000 = 0.8751 ------------------------------------------------------------- 1A -> 2B = 0.117165 1A -> 4B = -0.801060 2A -> 3B = -0.578326 ------------------------------------------------------------- Excitation n. 14: 17.500627 eV f = 0.0000 = 0.8397 ------------------------------------------------------------- 1A -> 3B = -0.591271 1A -> 5B = -0.603525 2A -> 4B = -0.471123 2A -> 10B = 0.240265 ------------------------------------------------------------- Excitation n. 15: 22.377938 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.650942 2A -> 8B = -0.733521 2A -> 9B = -0.193106 ------------------------------------------------------------- Excitation n. 16: 22.377938 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 7B = 0.650942 2A -> 8B = -0.193106 2A -> 9B = 0.733521 ------------------------------------------------------------- Excitation n. 17: 22.962732 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.817941 1A -> 9B = 0.314417 2A -> 6B = 0.478183 ------------------------------------------------------------- Excitation n. 18: 22.962732 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.314417 1A -> 9B = 0.817941 2A -> 7B = 0.478183 ------------------------------------------------------------- Excitation n. 19: 25.697011 eV f = 0.0000 = 0.9965 ------------------------------------------------------------- 1A -> 5B = 0.322680 2A -> 10B = 0.935251 ------------------------------------------------------------- Excitation n. 20: 27.013373 eV f = 0.0000 = 0.9968 ------------------------------------------------------------- 1A -> 10B = 0.954937 2A -> 5B = 0.248296 2A -> 11B = 0.109128 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 = -0.9968987943 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.466 seconds Total CPU time for QuAcK = 17.493 seconds